General_converter.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "import re\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem.rdMolDescriptors import CalcMolFormula\n",
    "from splash import Spectrum, SpectrumType, Splash\n",
    "import time\n",
    "import json\n",
    "\n",
    "atom = {\"H\":1.008, \"C\": 12.011, \"O\":15.999, \"N\": 14.007, \"P\":30.976, \"S\": 32.065}  \n",
    "inputdir = \"/Users/donghanli/Documents/GitHub/convert_MassBank_format/KI_GIAR/\"\n",
    "inputfile = \"KI-GIAR_zic-HILIC_Pos_v0.90.msp\"\n",
    "outputdir =\"/Users/donghanli/Documents/GitHub/convert_MassBank_format/KI_GIAR/KI_Gumma/\"\n",
    "with open(inputdir+inputfile, \"r\") as f:\n",
    "    readdata = f.read()\n",
    "filelist = readdata.split(\"\\n\\n\")\n",
    "filelist = filelist[:-2]\n",
    "with open(inputdir+\"classlist.json\",\"r\") as f:\n",
    "    classlist =json.loads(f.read())\n",
    "data = []\n",
    "faillist = []\n",
    "successlist=[]\n",
    "finallist =[]\n",
    "name, formula, smiles, mol, inchi, instrmt_type, msn=\"\",\"\",\"\",\"\",\"\",\"\",\"\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [],
   "source": [
    "def dateformat(date):\n",
    "    date = date.replace(\"/\",\".\")\n",
    "    date = date.replace(\"-\",\".\")\n",
    "    y,m,d = date.split(\".\")\n",
    "    MBdate = y+\".\"+format(int(m),\"02d\")+\".\"+format(int(d),\"02d\")\n",
    "    return(MBdate)\n",
    "\n",
    "def calculate_weight(chem):     # <string> formula. \n",
    "\ts = re.findall('([A-Z][a-z]?)([0-9]*)', chem)\n",
    "\tcompoundweight = 0\n",
    "\tfor element, count in s:\n",
    "\t\tcount = int(count or '1')\n",
    "\t\tcompoundweight += atom[element] * count\n",
    "\treturn compoundweight      # <float> formula weight\n",
    "\n",
    "def searchsingle(tokeyword,fromkeyword1, fromkeyword2=\"\\n\", search = \"ON\"):\n",
    "    temp = fromkeyword1\n",
    "    tempfield = \"\"\n",
    "    if search == \"ON\":\n",
    "        temp = data.split(fromkeyword1)[1].split(fromkeyword2)[0]\n",
    "        if temp.upper() == \"POSITIVE\" or temp.upper() ==\"NEGATIVE\":\n",
    "            temp = temp.upper()\n",
    "        elif temp == \"MS1\":\n",
    "            temp = \"MS\"\n",
    "        tempfield = tokeyword+temp\n",
    "    elif search ==\"OFF\":\n",
    "        tempfield = tokeyword+fromkeyword1\n",
    "    finallist.append(tempfield)\n",
    "    return temp\n",
    "\n",
    "def searchmulti(tokeyword, fromkeyword, ignore = \"\"):\n",
    "    searchlen = len(fromkeyword)\n",
    "    ignorelen = len(ignore)\n",
    "    temp = [k for k in data.split(\"\\n\") if k[:searchlen] == fromkeyword]\n",
    "    temp = list(set(temp))\n",
    "    if ignore != \"\":\n",
    "        for j in reversed(range(len(temp))):\n",
    "            if temp[j][-ignorelen:]==ignore:\n",
    "                del temp[j]\n",
    "    tempfield = \"\\n\".join(temp)\n",
    "    tempfield = tempfield.replace(fromkeyword, tokeyword)\n",
    "    finallist.append(tempfield)\n",
    "    return temp\n",
    "\n",
    "def peakprocess(beginline, endline=\"END\", annotation=\"\"):\n",
    "    peakX=[]\n",
    "    peakY=[]\n",
    "    anno=[]\n",
    "    if endline ==\"END\":\n",
    "        peakinfo = data.split(beginline)[1].split(\"\\n\")[1:]\n",
    "    else:\n",
    "        peakinfo1 = data.split(beginline)[1].split(\"\\n\")[1:]\n",
    "        peakinfo2 = \"\\n\".join(peakinfo1).split(endline)[0]\n",
    "        peakinfo = peakinfo2.split(\"\\n\")[:-1]\n",
    "    if annotation != \"\":\n",
    "        tempinfo = [peakinfo[0]]\n",
    "        for i in range(1,len(peakinfo)):\n",
    "            if (peakinfo[i-1].split(annotation)[0] != peakinfo[i].split(annotation)[0]):\n",
    "                tempinfo.append(peakinfo[i])\n",
    "        peakinfo = tempinfo\n",
    "        for i in range(len(peakinfo)):\n",
    "            calpeakinfo = peakinfo[i].split(annotation)[0]\n",
    "            calpeakinfo = calpeakinfo.strip()\n",
    "            calpeakinfo = calpeakinfo.replace(\" \",\"\\t\")\n",
    "            peakX.append(float(calpeakinfo.split(\"\\t\")[0]))\n",
    "            peakY.append(float(calpeakinfo.split(\"\\t\")[1]))\n",
    "        pairpeak = list(sorted(zip(peakX, peakY)))\n",
    "        spectrum = Spectrum(pairpeak, SpectrumType.MS)\n",
    "        SPNO = \"PK$SPLASH: \"+ Splash().splash(spectrum)\n",
    "        pknum= \"PK$NUM_PEAK: \" + str(len(pairpeak))\n",
    "        maxY=max(peakY)\n",
    "        pklist=\"PK$PEAK: m/z int. rel.int.\\n\"\n",
    "        for i in range(len(pairpeak)):\n",
    "            pklist+=(\"  \"+str(pairpeak[i][0])+\" \"+str(pairpeak[i][1])+\" \"+str(round(pairpeak[i][1]/maxY*999))+\"\\n\")\n",
    "        pklist+=\"//\"\n",
    "        pkanno =\"PK$ANNOTATION: m/z annotation\\n\"\n",
    "        for i in range(len(peakinfo)):\n",
    "            anno= peakinfo[i].split(\"\\\"\")[1]\n",
    "            anno = anno.replace(\";\", \"\\\\\")\n",
    "            anno = anno.replace(\" \",\"_\")\n",
    "            anno = anno.replace(\"\\\\_\",\"\\\\\")\n",
    "            pkanno +=(\"  \"+str(pairpeak[i][0])+\" \"+anno+\"\\n\")\n",
    "        pkanno = pkanno[:-2]\n",
    "        finallist.extend([SPNO,pkanno,pknum,pklist])\n",
    "        return None\n",
    "    elif annotation == \"\":\n",
    "        for i in range(len(peakinfo)):\n",
    "            calpeakinfo = peakinfo[i].strip()\n",
    "            calpeakinfo = calpeakinfo.replace(\" \",\"\\t\")\n",
    "            peakX.append(float(calpeakinfo.split(\"\\t\")[0]))\n",
    "            peakY.append(float(calpeakinfo.split(\"\\t\")[1]))\n",
    "        pairpeak = list(sorted(zip(peakX, peakY)))\n",
    "        spectrum = Spectrum(pairpeak, SpectrumType.MS)\n",
    "        SPNO = \"PK$SPLASH: \"+ Splash().splash(spectrum)\n",
    "        pknum= \"PK$NUM_PEAK: \" + str(len(pairpeak))\n",
    "        maxY=max(peakY)\n",
    "        pklist=\"PK$PEAK: m/z int. rel.int.\\n\"\n",
    "        for i in range(len(pairpeak)):\n",
    "            pklist+=(\"  \"+str(pairpeak[i][0])+\" \"+str(pairpeak[i][1])+\" \"+str(round(pairpeak[i][1]/maxY*999))+\"\\n\")\n",
    "        pklist+=\"//\"\n",
    "        finallist.extend([SPNO,pknum,pklist])\n",
    "        return None\n",
    "    \n",
    "def inserttitle(n,i,m):\n",
    "    title=\"RECORD_TITLE: \"+n+\"; \"+i+\"; \"+m\n",
    "    finallist.insert(1,title)\n",
    "    return None\n",
    "\n",
    "def standardASCii(finallist):\n",
    "    newstring = \"\\n\".join(finallist)\n",
    "    newstring = newstring.replace(\"á\",\"a\")\n",
    "    newstring = newstring.replace(\"‐\",\"-\")\n",
    "    newstring = newstring.replace(\"™\",\"\")\n",
    "    newstring = newstring.replace(\" \",\" \")\n",
    "    newstring = newstring.replace(\"′\",\"'\")\n",
    "    newstring = newstring.replace(\" 　\",\"\")\n",
    "    newstring = newstring.replace(\"　\",\"\")\n",
    "    newstring = newstring.replace(\"フジッコ,\",\"\")\n",
    "    newstring = newstring.replace(\"α\",\"alpha\")\n",
    "    newstring = newstring.replace(\"µm\",\"um\")\n",
    "    return newstring\n",
    "\n",
    "def adjustor2(base = \"SMILES\"):\n",
    "    if base == \"SMILES\":\n",
    "        s = smiles\n",
    "        m = Chem.MolFromSmiles(s)\n",
    "        i = Chem.MolToInchi(m)\n",
    "        ik= Chem.inchi.MolToInchiKey(m)\n",
    "        f = Chem.rdMolDescriptors.CalcMolFormula(mol)\n",
    "        if f[-1]==\"+\" or f[-1]==\"-\":\n",
    "            f = \"[\"+f[:-1]+\"]\"+f[-1]\n",
    "        w = str(round(calculate_weight(f),4))\n",
    "    elif base == \"INCHI\":\n",
    "        i = inchi\n",
    "        m = Chem.MolFromInchi(i)\n",
    "        s = Chem.MolToSmiles(m)\n",
    "        ik= Chem.inchi.MolToInchiKey(m)\n",
    "        f = Chem.rdMolDescriptors.CalcMolFormula(mol)\n",
    "        if f[-1]==\"+\" or f[-1]==\"-\":\n",
    "            f = \"[\"+f[:-1]+\"]\"+f[-1]\n",
    "        w = str(round(calculate_weight(f),4)) \n",
    "    templist =[\"CH$SMILES: \"+s if item.find(\"CH$SMILES: \")==0 else item for item in finallist]\n",
    "    templist =[\"CH$IUPAC: \"+i if item.find(\"CH$IUPAC: \")==0 else item for item in templist]\n",
    "    templist =[\"CH$LINK: INCHIKEY \"+ik if item.find(\"CH$LINK: INCHIKEY \")==0 else item for item in templist]\n",
    "    templist =[\"CH$FORMULA: \"+f if item.find(\"CH$FORMULA:\")==0 else item for item in templist]\n",
    "    templist =[\"CH$EXACT_MASS: \"+w if item.find(\"CH$EXACT_MASS: \")==0 else item for item in templist]\n",
    "    return templist\n",
    "    \n",
    "def adjustor():\n",
    "    tempf = formula\n",
    "    mol = Chem.MolFromSmiles(smiles)\n",
    "    f2 = Chem.rdMolDescriptors.CalcMolFormula(mol)\n",
    "    if f2[:-1] == formula:\n",
    "        tempf= \"[\"+f2[:-1]+\"]\"+f2[-1]\n",
    "    elif f2 != formula and formula != f2[:-1]:\n",
    "        faillist.append(name + \" Bad SMILES/formula: \")\n",
    "        print(\"Fail: Bad SMILES/Formula.\")\n",
    "        return False\n",
    "    templist =[\"CH$FORMULA: \"+tempf if item.find(\"CH$FORMULA:\")==0 else item for item in finallist]\n",
    "    templist =[\"CH$EXACT_MASS: \"+str(round(calculate_weight(tempf),4)) if item.find(\"CH$EXACT_MASS: \")==0 else item for item in templist]\n",
    "    return templist\n",
    " "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "i= 0\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00001 success.\n",
      "i= 1\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00002 success.\n",
      "i= 2\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00003 success.\n",
      "i= 3\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00004 success.\n",
      "i= 4\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00005 success.\n",
      "i= 5\n",
      "C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2\n",
      "TMP00006 success.\n",
      "i= 6\n",
      "CC(=O)c1cnccn1\n",
      "TMP00007 success.\n",
      "i= 7\n",
      "CC(=O)c1cnccn1\n",
      "TMP00008 success.\n",
      "i= 8\n",
      "CC(=O)c1cnccn1\n",
      "TMP00009 success.\n",
      "i= 9\n",
      "CC(=O)c1cnccn1\n",
      "TMP00010 success.\n",
      "i= 10\n",
      "CC(=O)c1cnccn1\n",
      "TMP00011 success.\n",
      "i= 11\n",
      "CC(=O)c1cnccn1\n",
      "TMP00012 success.\n",
      "i= 12\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00013 success.\n",
      "i= 13\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00014 success.\n",
      "i= 14\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00015 success.\n",
      "i= 15\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00016 success.\n",
      "i= 16\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00017 success.\n",
      "i= 17\n",
      "c1ccc2c(c1)nc(O)o2\n",
      "TMP00018 success.\n",
      "i= 18\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00019 success.\n",
      "i= 19\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00020 success.\n",
      "i= 20\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00021 success.\n",
      "i= 21\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00022 success.\n",
      "i= 22\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00023 success.\n",
      "i= 23\n",
      "COC(=O)c1c(N)nccn1\n",
      "TMP00024 success.\n",
      "i= 24\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00025 success.\n",
      "i= 25\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00026 success.\n",
      "i= 26\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00027 success.\n",
      "i= 27\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00028 success.\n",
      "i= 28\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00029 success.\n",
      "i= 29\n",
      "c1ccc(c(c1)C(=O)O)N\n",
      "TMP00030 success.\n",
      "i= 30\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00031 success.\n",
      "i= 31\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00032 success.\n",
      "i= 32\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00033 success.\n",
      "i= 33\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00034 success.\n",
      "i= 34\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00035 success.\n",
      "i= 35\n",
      "c1ccc2c(c1)ccc(C(=O)O)n2\n",
      "TMP00036 success.\n",
      "i= 36\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00037 success.\n",
      "i= 37\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00038 success.\n",
      "i= 38\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00039 success.\n",
      "i= 39\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00040 success.\n",
      "i= 40\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00041 success.\n",
      "i= 41\n",
      "c1ccc2c(c1)c(CC(=O)O)c[nH]2\n",
      "TMP00042 success.\n",
      "i= 42\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00043 success.\n",
      "i= 43\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00044 success.\n",
      "i= 44\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00045 success.\n",
      "i= 45\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00046 success.\n",
      "i= 46\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00047 success.\n",
      "i= 47\n",
      "Cn1cnc2c1c(=O)n(C)c(=O)n2C\n",
      "TMP00048 success.\n",
      "i= 48\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00049 success.\n",
      "i= 49\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00050 success.\n",
      "i= 50\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00051 success.\n",
      "i= 51\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00052 success.\n",
      "i= 52\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00053 success.\n",
      "i= 53\n",
      "c1ccc(cc1)/C=C/C(=NCC(=O)O)O\n",
      "TMP00054 success.\n",
      "i= 54\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00055 success.\n",
      "i= 55\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00056 success.\n",
      "i= 56\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00057 success.\n",
      "i= 57\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00058 success.\n",
      "i= 58\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00059 success.\n",
      "i= 59\n",
      "c1ccc(cc1)C(=NCC(=O)O)O\n",
      "TMP00060 success.\n",
      "i= 60\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00061 success.\n",
      "i= 61\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00062 success.\n",
      "i= 62\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00063 success.\n",
      "i= 63\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00064 success.\n",
      "i= 64\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00065 success.\n",
      "i= 65\n",
      "c1cc(c(cc1N)O)C(=O)O\n",
      "TMP00066 success.\n",
      "i= 66\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00067 success.\n",
      "i= 67\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00068 success.\n",
      "i= 68\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00069 success.\n",
      "i= 69\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00070 success.\n",
      "i= 70\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00071 success.\n",
      "i= 71\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00072 success.\n",
      "i= 72\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00073 success.\n",
      "i= 73\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00074 success.\n",
      "i= 74\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00075 success.\n",
      "i= 75\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00076 success.\n",
      "i= 76\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00077 success.\n",
      "i= 77\n",
      "c1ccc(c(c1)C(=NCC(=O)O)O)O\n",
      "TMP00078 success.\n",
      "i= 78\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00079 success.\n",
      "i= 79\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00080 success.\n",
      "i= 80\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00081 success.\n",
      "i= 81\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00082 success.\n",
      "i= 82\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00083 success.\n",
      "i= 83\n",
      "CC(=Nc1ccc(cc1)O)O\n",
      "TMP00084 success.\n",
      "i= 84\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00085 success.\n",
      "i= 85\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00086 success.\n",
      "i= 86\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00087 success.\n",
      "i= 87\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00088 success.\n",
      "i= 88\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00089 success.\n",
      "i= 89\n",
      "c1ccc2c(c1)c(c[nH]2)C(=O)O\n",
      "TMP00090 success.\n",
      "i= 90\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00091 success.\n",
      "i= 91\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00092 success.\n",
      "i= 92\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00093 success.\n",
      "i= 93\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00094 success.\n",
      "i= 94\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00095 success.\n",
      "i= 95\n",
      "Cn1c2c(c(=O)n(C)c1=O)nc[nH]2\n",
      "TMP00096 success.\n",
      "i= 96\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00097 success.\n",
      "i= 97\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00098 success.\n",
      "i= 98\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00099 success.\n",
      "i= 99\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00100 success.\n",
      "i= 100\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00101 success.\n",
      "i= 101\n",
      "Cn1cnc2c1c(nc(=O)n2C)O\n",
      "TMP00102 success.\n",
      "i= 102\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00103 success.\n",
      "i= 103\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00104 success.\n",
      "i= 104\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00105 success.\n",
      "i= 105\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00106 success.\n",
      "i= 106\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00107 success.\n",
      "i= 107\n",
      "C(COCCOCCOCCOCCOCCO)O\n",
      "TMP00108 success.\n",
      "i= 108\n",
      "C1CCN=C(C1)O\n",
      "TMP00109 success.\n",
      "i= 109\n",
      "C1CCN=C(C1)O\n",
      "TMP00110 success.\n",
      "i= 110\n",
      "C1CCN=C(C1)O\n",
      "TMP00111 success.\n",
      "i= 111\n",
      "C1CCN=C(C1)O\n",
      "TMP00112 success.\n",
      "i= 112\n",
      "C1CCN=C(C1)O\n",
      "TMP00113 success.\n",
      "i= 113\n",
      "C1CCN=C(C1)O\n",
      "TMP00114 success.\n",
      "i= 114\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00115 success.\n",
      "i= 115\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00116 success.\n",
      "i= 116\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00117 success.\n",
      "i= 117\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00118 success.\n",
      "i= 118\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00119 success.\n",
      "i= 119\n",
      "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00120 success.\n",
      "i= 120\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00121 success.\n",
      "i= 121\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00122 success.\n",
      "i= 122\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00123 success.\n",
      "i= 123\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00124 success.\n",
      "i= 124\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00125 success.\n",
      "i= 125\n",
      "c1cc(cnc1)C(=O)O\n",
      "TMP00126 success.\n",
      "i= 126\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00127 success.\n",
      "i= 127\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00128 success.\n",
      "i= 128\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00129 success.\n",
      "i= 129\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00130 success.\n",
      "i= 130\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00131 success.\n",
      "i= 131\n",
      "CN(C)C(=N)NCCC[C@@H](C(=O)O)N\n",
      "TMP00132 success.\n",
      "i= 132\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00133 success.\n",
      "i= 133\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00134 success.\n",
      "i= 134\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00135 success.\n",
      "i= 135\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00136 success.\n",
      "i= 136\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00137 success.\n",
      "i= 137\n",
      "C(c1cnc[nH]1)[C@@H](C(=O)O)N\n",
      "TMP00138 success.\n",
      "i= 138\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00139 success.\n",
      "i= 139\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00140 success.\n",
      "i= 140\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00141 success.\n",
      "i= 141\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00142 success.\n",
      "i= 142\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00143 success.\n",
      "i= 143\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N\n",
      "TMP00144 success.\n",
      "i= 144\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00145 success.\n",
      "i= 145\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00146 success.\n",
      "i= 146\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00147 success.\n",
      "i= 147\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00148 success.\n",
      "i= 148\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00149 success.\n",
      "i= 149\n",
      "Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O\n",
      "TMP00150 success.\n",
      "i= 150\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00151 success.\n",
      "i= 151\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00152 success.\n",
      "i= 152\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00153 success.\n",
      "i= 153\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00154 success.\n",
      "i= 154\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00155 success.\n",
      "i= 155\n",
      "CCCCOP(=O)(OCCCC)OCCCC\n",
      "TMP00156 success.\n",
      "i= 156\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00157 success.\n",
      "i= 157\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00158 success.\n",
      "i= 158\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00159 success.\n",
      "i= 159\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00160 success.\n",
      "i= 160\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00161 success.\n",
      "i= 161\n",
      "c1cc(c(c(c1)O)N)C(=O)O\n",
      "TMP00162 success.\n",
      "i= 162\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00163 success.\n",
      "i= 163\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00164 success.\n",
      "i= 164\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00165 success.\n",
      "i= 165\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00166 success.\n",
      "i= 166\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00167 success.\n",
      "i= 167\n",
      "Cc1cnc(nc1O)O\n",
      "TMP00168 success.\n",
      "i= 168\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00169 success.\n",
      "i= 169\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00170 success.\n",
      "i= 170\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00171 success.\n",
      "i= 171\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00172 success.\n",
      "i= 172\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00173 success.\n",
      "i= 173\n",
      "CN=C(c1cccnc1)O\n",
      "TMP00174 success.\n",
      "i= 174\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00175 success.\n",
      "i= 175\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00176 success.\n",
      "i= 176\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00177 success.\n",
      "i= 177\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00178 success.\n",
      "i= 178\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00179 success.\n",
      "i= 179\n",
      "CC(C)(CO)C(C(=NCCC(=O)O)O)O\n",
      "TMP00180 success.\n",
      "i= 180\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00181 success.\n",
      "i= 181\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00182 success.\n",
      "i= 182\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00183 success.\n",
      "i= 183\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00184 success.\n",
      "i= 184\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00185 success.\n",
      "i= 185\n",
      "CN1CCCN=C1/C=C/c1cccs1\n",
      "TMP00186 success.\n",
      "i= 186\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00187 success.\n",
      "i= 187\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00188 success.\n",
      "i= 188\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00189 success.\n",
      "i= 189\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00190 success.\n",
      "i= 190\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00191 success.\n",
      "i= 191\n",
      "C1CC(=N[C@@H]1C(=O)O)O\n",
      "TMP00192 success.\n",
      "i= 192\n",
      "c1cnc(nc1O)O\n",
      "TMP00193 success.\n",
      "i= 193\n",
      "c1cnc(nc1O)O\n",
      "TMP00194 success.\n",
      "i= 194\n",
      "c1cnc(nc1O)O\n",
      "TMP00195 success.\n",
      "i= 195\n",
      "c1cnc(nc1O)O\n",
      "TMP00196 success.\n",
      "i= 196\n",
      "c1cnc(nc1O)O\n",
      "TMP00197 success.\n",
      "i= 197\n",
      "c1cnc(nc1O)O\n",
      "TMP00198 success.\n",
      "i= 198\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00199 success.\n",
      "i= 199\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00200 success.\n",
      "i= 200\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00201 success.\n",
      "i= 201\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00202 success.\n",
      "i= 202\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00203 success.\n",
      "i= 203\n",
      "Cn1c2c(c(nc1=O)O)nc[nH]2\n",
      "TMP00204 success.\n",
      "i= 204\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00205 success.\n",
      "i= 205\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00206 success.\n",
      "i= 206\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00207 success.\n",
      "i= 207\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00208 success.\n",
      "i= 208\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00209 success.\n",
      "i= 209\n",
      "Cn1c(=O)c2c([nH]cn2)nc1O\n",
      "TMP00210 success.\n",
      "i= 210\n",
      "c1cc(cnc1)C(=N)O\n",
      "TMP00211 success.\n",
      "i= 211\n",
      "c1cc(cnc1)C(=N)O\n",
      "TMP00212 success.\n",
      "i= 212\n",
      "c1cc(cnc1)C(=N)O\n",
      "TMP00213 success.\n",
      "i= 213\n",
      "c1cc(cnc1)C(=N)O\n",
      "TMP00214 success.\n",
      "i= 214\n",
      "c1cc(cnc1)C(=N)O\n",
      "TMP00215 success.\n",
      "i= 215\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00216 success.\n",
      "i= 216\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00217 success.\n",
      "i= 217\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00218 success.\n",
      "i= 218\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00219 success.\n",
      "i= 219\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00220 success.\n",
      "i= 220\n",
      "c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2\n",
      "TMP00221 success.\n",
      "i= 221\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00222 success.\n",
      "i= 222\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00223 success.\n",
      "i= 223\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00224 success.\n",
      "i= 224\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00225 success.\n",
      "i= 225\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00226 success.\n",
      "i= 226\n",
      "CC(=O)OCC[N+](C)(C)C\n",
      "TMP00227 success.\n",
      "i= 227\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00228 success.\n",
      "i= 228\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00229 success.\n",
      "i= 229\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00230 success.\n",
      "i= 230\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00231 success.\n",
      "i= 231\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00232 success.\n",
      "i= 232\n",
      "C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00233 success.\n",
      "i= 233\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00234 success.\n",
      "i= 234\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00235 success.\n",
      "i= 235\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00236 success.\n",
      "i= 236\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00237 success.\n",
      "i= 237\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00238 success.\n",
      "i= 238\n",
      "CC(=N[C@@H](CC(=O)O)C(=O)O)O\n",
      "TMP00239 success.\n",
      "i= 239\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00240 success.\n",
      "i= 240\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00241 success.\n",
      "i= 241\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00242 success.\n",
      "i= 242\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00243 success.\n",
      "i= 243\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00244 success.\n",
      "i= 244\n",
      "c1cc(c(nc1)O)O\n",
      "TMP00245 success.\n",
      "i= 245\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00246 success.\n",
      "i= 246\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00247 success.\n",
      "i= 247\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00248 success.\n",
      "i= 248\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00249 success.\n",
      "i= 249\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00250 success.\n",
      "i= 250\n",
      "c1ccnc(c1)CC(=O)O\n",
      "TMP00251 success.\n",
      "i= 251\n",
      "No such class\n",
      "i= 252\n",
      "No such class\n",
      "i= 253\n",
      "No such class\n",
      "i= 254\n",
      "No such class\n",
      "i= 255\n",
      "No such class\n",
      "i= 256\n",
      "No such class\n",
      "i= 257\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00258 success.\n",
      "i= 258\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00259 success.\n",
      "i= 259\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00260 success.\n",
      "i= 260\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00261 success.\n",
      "i= 261\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00262 success.\n",
      "i= 262\n",
      "C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O\n",
      "TMP00263 success.\n",
      "i= 263\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00264 success.\n",
      "i= 264\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00265 success.\n",
      "i= 265\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00266 success.\n",
      "i= 266\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00267 success.\n",
      "i= 267\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00268 success.\n",
      "i= 268\n",
      "c1nc2c([nH]1)nc(nc2O)O\n",
      "TMP00269 success.\n",
      "i= 269\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00270 success.\n",
      "i= 270\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00271 success.\n",
      "i= 271\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00272 success.\n",
      "i= 272\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00273 success.\n",
      "i= 273\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00274 success.\n",
      "i= 274\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O\n",
      "TMP00275 success.\n",
      "i= 275\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00276 success.\n",
      "i= 276\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00277 success.\n",
      "i= 277\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00278 success.\n",
      "i= 278\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00279 success.\n",
      "i= 279\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00280 success.\n",
      "i= 280\n",
      "c1nc2c([nH]1)ncnc2O\n",
      "TMP00281 success.\n",
      "i= 281\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00282 success.\n",
      "i= 282\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00283 success.\n",
      "i= 283\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00284 success.\n",
      "i= 284\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00285 success.\n",
      "i= 285\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00286 success.\n",
      "i= 286\n",
      "C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]\n",
      "TMP00287 success.\n",
      "i= 287\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00288 success.\n",
      "i= 288\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00289 success.\n",
      "i= 289\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00290 success.\n",
      "i= 290\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00291 success.\n",
      "i= 291\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00292 success.\n",
      "i= 292\n",
      "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]\n",
      "TMP00293 success.\n",
      "i= 293\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00294 success.\n",
      "i= 294\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00295 success.\n",
      "i= 295\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00296 success.\n",
      "i= 296\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00297 success.\n",
      "i= 297\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00298 success.\n",
      "i= 298\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O\n",
      "TMP00299 success.\n",
      "i= 299\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00300 success.\n",
      "i= 300\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00301 success.\n",
      "i= 301\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00302 success.\n",
      "i= 302\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00303 success.\n",
      "i= 303\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00304 success.\n",
      "i= 304\n",
      "CC(CCC(=O)[O-])[N+](C)(C)C\n",
      "TMP00305 success.\n",
      "i= 305\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00306 success.\n",
      "i= 306\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00307 success.\n",
      "i= 307\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00308 success.\n",
      "i= 308\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00309 success.\n",
      "i= 309\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00310 success.\n",
      "i= 310\n",
      "CC(C)C(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00311 success.\n",
      "i= 311\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00312 success.\n",
      "i= 312\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00313 success.\n",
      "i= 313\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00314 success.\n",
      "i= 314\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00315 success.\n",
      "i= 315\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00316 success.\n",
      "i= 316\n",
      "C1CCC(CC1)NCCS(=O)(=O)O\n",
      "TMP00317 success.\n",
      "i= 317\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00318 success.\n",
      "i= 318\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00319 success.\n",
      "i= 319\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00320 success.\n",
      "i= 320\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00321 success.\n",
      "i= 321\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00322 success.\n",
      "i= 322\n",
      "C[N+](C)(C)CCCCC(=O)[O-]\n",
      "TMP00323 success.\n",
      "i= 323\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00324 success.\n",
      "i= 324\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00325 success.\n",
      "i= 325\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00326 success.\n",
      "i= 326\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00327 success.\n",
      "i= 327\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00328 success.\n",
      "i= 328\n",
      "CCCC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00329 success.\n",
      "i= 329\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00330 success.\n",
      "i= 330\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00331 success.\n",
      "i= 331\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00332 success.\n",
      "i= 332\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00333 success.\n",
      "i= 333\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00334 success.\n",
      "i= 334\n",
      "CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O\n",
      "TMP00335 success.\n",
      "i= 335\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00336 success.\n",
      "i= 336\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00337 success.\n",
      "i= 337\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00338 success.\n",
      "i= 338\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00339 success.\n",
      "i= 339\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00340 success.\n",
      "i= 340\n",
      "c12c([nH]c(n2)O)nc(nc1O)O\n",
      "TMP00341 success.\n",
      "i= 341\n",
      "c1cc(cnc1)O\n",
      "TMP00342 success.\n",
      "i= 342\n",
      "c1cc(cnc1)O\n",
      "TMP00343 success.\n",
      "i= 343\n",
      "c1cc(cnc1)O\n",
      "TMP00344 success.\n",
      "i= 344\n",
      "c1cc(cnc1)O\n",
      "TMP00345 success.\n",
      "i= 345\n",
      "c1cc(cnc1)O\n",
      "TMP00346 success.\n",
      "i= 346\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00347 success.\n",
      "i= 347\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00348 success.\n",
      "i= 348\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00349 success.\n",
      "i= 349\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00350 success.\n",
      "i= 350\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00351 success.\n",
      "i= 351\n",
      "c1ccc(cc1)C[C@@H](C(=O)O)N\n",
      "TMP00352 success.\n",
      "i= 352\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00353 success.\n",
      "i= 353\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00354 success.\n",
      "i= 354\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00355 success.\n",
      "i= 355\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00356 success.\n",
      "i= 356\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00357 success.\n",
      "i= 357\n",
      "CCCCC(C(=O)O)N\n",
      "TMP00358 success.\n",
      "i= 358\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00359 success.\n",
      "i= 359\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00360 success.\n",
      "i= 360\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00361 success.\n",
      "i= 361\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00362 success.\n",
      "i= 362\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00363 success.\n",
      "i= 363\n",
      "C1COCCN1CCS(=O)(=O)O\n",
      "TMP00364 success.\n",
      "i= 364\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00365 success.\n",
      "i= 365\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00366 success.\n",
      "i= 366\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00367 success.\n",
      "i= 367\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00368 success.\n",
      "i= 368\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00369 success.\n",
      "i= 369\n",
      "C1(C(=NC(=N1)O)O)NC(=N)O\n",
      "TMP00370 success.\n",
      "i= 370\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00371 success.\n",
      "i= 371\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00372 success.\n",
      "i= 372\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00373 success.\n",
      "i= 373\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00374 success.\n",
      "i= 374\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00375 success.\n",
      "i= 375\n",
      "C[N+](C)(C)CCCC(=O)[O-]\n",
      "TMP00376 success.\n",
      "i= 376\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00377 success.\n",
      "i= 377\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00378 success.\n",
      "i= 378\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00379 success.\n",
      "i= 379\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00380 success.\n",
      "i= 380\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00381 success.\n",
      "i= 381\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O\n",
      "TMP00382 success.\n",
      "i= 382\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00383 success.\n",
      "i= 383\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00384 success.\n",
      "i= 384\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00385 success.\n",
      "i= 385\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00386 success.\n",
      "i= 386\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00387 success.\n",
      "i= 387\n",
      "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N\n",
      "TMP00388 success.\n",
      "i= 388\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00389 success.\n",
      "i= 389\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00390 success.\n",
      "i= 390\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00391 success.\n",
      "i= 391\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00392 success.\n",
      "i= 392\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00393 success.\n",
      "i= 393\n",
      "CC(C)C[C@@H](C(=O)O)N\n",
      "TMP00394 success.\n",
      "i= 394\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00395 success.\n",
      "i= 395\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00396 success.\n",
      "i= 396\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00397 success.\n",
      "i= 397\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00398 success.\n",
      "i= 398\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00399 success.\n",
      "i= 399\n",
      "C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O\n",
      "TMP00400 success.\n",
      "i= 400\n",
      "CN(=O)(C)C\n",
      "TMP00401 success.\n",
      "i= 401\n",
      "CN(=O)(C)C\n",
      "TMP00402 success.\n",
      "i= 402\n",
      "CN(=O)(C)C\n",
      "TMP00403 success.\n",
      "i= 403\n",
      "CN(=O)(C)C\n",
      "TMP00404 success.\n",
      "i= 404\n",
      "CN(=O)(C)C\n",
      "TMP00405 success.\n",
      "i= 405\n",
      "CN(=O)(C)C\n",
      "TMP00406 success.\n",
      "i= 406\n",
      "CC1CCCN1\n",
      "TMP00407 success.\n",
      "i= 407\n",
      "CC1CCCN1\n",
      "TMP00408 success.\n",
      "i= 408\n",
      "CC1CCCN1\n",
      "TMP00409 success.\n",
      "i= 409\n",
      "CC1CCCN1\n",
      "TMP00410 success.\n",
      "i= 410\n",
      "CC1CCCN1\n",
      "TMP00411 success.\n",
      "i= 411\n",
      "CC1CCCN1\n",
      "TMP00412 success.\n",
      "i= 412\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00413 success.\n",
      "i= 413\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00414 success.\n",
      "i= 414\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00415 success.\n",
      "i= 415\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00416 success.\n",
      "i= 416\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00417 success.\n",
      "i= 417\n",
      "CC[C@H](C)[C@@H](C(=O)O)N\n",
      "TMP00418 success.\n",
      "i= 418\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00419 success.\n",
      "i= 419\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00420 success.\n",
      "i= 420\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00421 success.\n",
      "i= 421\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00422 success.\n",
      "i= 422\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00423 success.\n",
      "i= 423\n",
      "c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2\n",
      "TMP00424 success.\n",
      "i= 424\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00425 success.\n",
      "i= 425\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00426 success.\n",
      "i= 426\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00427 success.\n",
      "i= 427\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00428 success.\n",
      "i= 428\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00429 success.\n",
      "i= 429\n",
      "CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O\n",
      "TMP00430 success.\n",
      "i= 430\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00431 success.\n",
      "i= 431\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00432 success.\n",
      "i= 432\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00433 success.\n",
      "i= 433\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00434 success.\n",
      "i= 434\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00435 success.\n",
      "i= 435\n",
      "C[N+]1(C)CCCC[C@H]1C(=O)[O-]\n",
      "TMP00436 success.\n",
      "i= 436\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00437 success.\n",
      "i= 437\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00438 success.\n",
      "i= 438\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00439 success.\n",
      "i= 439\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00440 success.\n",
      "i= 440\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00441 success.\n",
      "i= 441\n",
      "CSCC[C@@H](C(=O)O)N\n",
      "TMP00442 success.\n",
      "i= 442\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00443 success.\n",
      "i= 443\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00444 success.\n",
      "i= 444\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00445 success.\n",
      "i= 445\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00446 success.\n",
      "i= 446\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00447 success.\n",
      "i= 447\n",
      "c1ccc(c(c1)N)O\n",
      "TMP00448 success.\n",
      "i= 448\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00449 success.\n",
      "i= 449\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00450 success.\n",
      "i= 450\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00451 success.\n",
      "i= 451\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00452 success.\n",
      "i= 452\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00453 success.\n",
      "i= 453\n",
      "CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O\n",
      "TMP00454 success.\n",
      "i= 454\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00455 success.\n",
      "i= 455\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00456 success.\n",
      "i= 456\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00457 success.\n",
      "i= 457\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00458 success.\n",
      "i= 458\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00459 success.\n",
      "i= 459\n",
      "C[N+]1(C)CCC[C@H]1C(=O)[O-]\n",
      "TMP00460 success.\n",
      "i= 460\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00461 success.\n",
      "i= 461\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00462 success.\n",
      "i= 462\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00463 success.\n",
      "i= 463\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00464 success.\n",
      "i= 464\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00465 success.\n",
      "i= 465\n",
      "CN1CCC[C@H]1C(=O)O\n",
      "TMP00466 success.\n",
      "i= 466\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00467 success.\n",
      "i= 467\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00468 success.\n",
      "i= 468\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00469 success.\n",
      "i= 469\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00470 success.\n",
      "i= 470\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00471 success.\n",
      "i= 471\n",
      "C[n+]1cccc(c1)C(=O)[O-]\n",
      "TMP00472 success.\n",
      "i= 472\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00473 success.\n",
      "i= 473\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00474 success.\n",
      "i= 474\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00475 success.\n",
      "i= 475\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00476 success.\n",
      "i= 476\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00477 success.\n",
      "i= 477\n",
      "c1nc2c(N)nc[nH]c2n1\n",
      "TMP00478 success.\n",
      "i= 478\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00479 success.\n",
      "i= 479\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00480 success.\n",
      "i= 480\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00481 success.\n",
      "i= 481\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00482 success.\n",
      "i= 482\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00483 success.\n",
      "i= 483\n",
      "c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N\n",
      "TMP00484 success.\n",
      "i= 484\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00485 success.\n",
      "i= 485\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00486 success.\n",
      "i= 486\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00487 success.\n",
      "i= 487\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00488 success.\n",
      "i= 488\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00489 success.\n",
      "i= 489\n",
      "c1nc2c([nH]1)[nH]c(=N)nc2O\n",
      "TMP00490 success.\n",
      "i= 490\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00491 success.\n",
      "i= 491\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00492 success.\n",
      "i= 492\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00493 success.\n",
      "i= 493\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00494 success.\n",
      "i= 494\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00495 success.\n",
      "i= 495\n",
      "CC(C(=O)[O-])[N+](C)(C)C\n",
      "TMP00496 success.\n",
      "i= 496\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00497 success.\n",
      "i= 497\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00498 success.\n",
      "i= 498\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00499 success.\n",
      "i= 499\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00500 success.\n",
      "i= 500\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00501 success.\n",
      "i= 501\n",
      "C[N+](C)(C)CC(=O)[O-]\n",
      "TMP00502 success.\n",
      "i= 502\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00503 success.\n",
      "i= 503\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00504 success.\n",
      "i= 504\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00505 success.\n",
      "i= 505\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00506 success.\n",
      "i= 506\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00507 success.\n",
      "i= 507\n",
      "c1cc(ccc1C[C@@H](C(=O)O)N)O\n",
      "TMP00508 success.\n",
      "i= 508\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00509 success.\n",
      "i= 509\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00510 success.\n",
      "i= 510\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00511 success.\n",
      "i= 511\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00512 success.\n",
      "i= 512\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00513 success.\n",
      "i= 513\n",
      "C(CC(=O)O)CNC(=N)N\n",
      "TMP00514 success.\n",
      "i= 514\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00515 success.\n",
      "i= 515\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00516 success.\n",
      "i= 516\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00517 success.\n",
      "i= 517\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00518 success.\n",
      "i= 518\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00519 success.\n",
      "i= 519\n",
      "C1C[C@@H](C(=O)O)NC1\n",
      "TMP00520 success.\n",
      "i= 520\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00521 success.\n",
      "i= 521\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00522 success.\n",
      "i= 522\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00523 success.\n",
      "i= 523\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00524 success.\n",
      "i= 524\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00525 success.\n",
      "i= 525\n",
      "C1CCN[C@@H](C1)C(=O)O\n",
      "TMP00526 success.\n",
      "i= 526\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00527 success.\n",
      "i= 527\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00528 success.\n",
      "i= 528\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00529 success.\n",
      "i= 529\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00530 success.\n",
      "i= 530\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00531 success.\n",
      "i= 531\n",
      "CCN=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00532 success.\n",
      "i= 532\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00533 success.\n",
      "i= 533\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00534 success.\n",
      "i= 534\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00535 success.\n",
      "i= 535\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00536 success.\n",
      "i= 536\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00537 success.\n",
      "i= 537\n",
      "CC(=NCCCC[C@@H](C(=O)O)N)O\n",
      "TMP00538 success.\n",
      "i= 538\n",
      "C[N+](C)(C)CCO\n",
      "TMP00539 success.\n",
      "i= 539\n",
      "C[N+](C)(C)CCO\n",
      "TMP00540 success.\n",
      "i= 540\n",
      "C[N+](C)(C)CCO\n",
      "TMP00541 success.\n",
      "i= 541\n",
      "C[N+](C)(C)CCO\n",
      "TMP00542 success.\n",
      "i= 542\n",
      "C[N+](C)(C)CCO\n",
      "TMP00543 success.\n",
      "i= 543\n",
      "C[N+](C)(C)CCO\n",
      "TMP00544 success.\n",
      "i= 544\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00545 success.\n",
      "i= 545\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00546 success.\n",
      "i= 546\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00547 success.\n",
      "i= 547\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00548 success.\n",
      "i= 548\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00549 success.\n",
      "i= 549\n",
      "C([C@@H](C(=O)O)N)SS(=O)(=O)O\n",
      "TMP00550 success.\n",
      "i= 550\n",
      "CN(C)CC(=O)O\n",
      "TMP00551 success.\n",
      "i= 551\n",
      "CN(C)CC(=O)O\n",
      "TMP00552 success.\n",
      "i= 552\n",
      "CN(C)CC(=O)O\n",
      "TMP00553 success.\n",
      "i= 553\n",
      "CN(C)CC(=O)O\n",
      "TMP00554 success.\n",
      "i= 554\n",
      "CN(C)CC(=O)O\n",
      "TMP00555 success.\n",
      "i= 555\n",
      "CN(C)CC(=O)O\n",
      "TMP00556 success.\n",
      "i= 556\n",
      "C1CCNC1\n",
      "TMP00557 success.\n",
      "i= 557\n",
      "C1CCNC1\n",
      "TMP00558 success.\n",
      "i= 558\n",
      "C1CCNC1\n",
      "TMP00559 success.\n",
      "i= 559\n",
      "C1CCNC1\n",
      "TMP00560 success.\n",
      "i= 560\n",
      "C1CCNC1\n",
      "TMP00561 success.\n",
      "i= 561\n",
      "C1CCNC1\n",
      "TMP00562 success.\n",
      "i= 562\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00563 success.\n",
      "i= 563\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00564 success.\n",
      "i= 564\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00565 success.\n",
      "i= 565\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00566 success.\n",
      "i= 566\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00567 success.\n",
      "i= 567\n",
      "C[N+](C)(C)C[C@@H](CC(=O)[O-])O\n",
      "TMP00568 success.\n",
      "i= 568\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00569 success.\n",
      "i= 569\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00570 success.\n",
      "i= 570\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00571 success.\n",
      "i= 571\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00572 success.\n",
      "i= 572\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00573 success.\n",
      "i= 573\n",
      "c1cc2c(cc1O)c(CCN)c[nH]2\n",
      "TMP00574 success.\n",
      "i= 574\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00575 success.\n",
      "i= 575\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00576 success.\n",
      "i= 576\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00577 success.\n",
      "i= 577\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00578 success.\n",
      "i= 578\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00579 success.\n",
      "i= 579\n",
      "c1cn(CC(=O)O)cn1\n",
      "TMP00580 success.\n",
      "i= 580\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00581 success.\n",
      "i= 581\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00582 success.\n",
      "i= 582\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00583 success.\n",
      "i= 583\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00584 success.\n",
      "i= 584\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00585 success.\n",
      "i= 585\n",
      "CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O\n",
      "TMP00586 success.\n",
      "i= 586\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00587 success.\n",
      "i= 587\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00588 success.\n",
      "i= 588\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00589 success.\n",
      "i= 589\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00590 success.\n",
      "i= 590\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00591 success.\n",
      "i= 591\n",
      "CN(CC(=O)O)C(=N)N\n",
      "TMP00592 success.\n",
      "i= 592\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00593 success.\n",
      "i= 593\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00594 success.\n",
      "i= 594\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00595 success.\n",
      "i= 595\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00596 success.\n",
      "i= 596\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00597 success.\n",
      "i= 597\n",
      "CS(=O)(=O)CCC(C(=O)O)N\n",
      "TMP00598 success.\n",
      "i= 598\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00599 success.\n",
      "i= 599\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00600 success.\n",
      "i= 600\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00601 success.\n",
      "i= 601\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00602 success.\n",
      "i= 602\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00603 success.\n",
      "i= 603\n",
      "C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00604 success.\n",
      "i= 604\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00605 success.\n",
      "i= 605\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00606 success.\n",
      "i= 606\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00607 success.\n",
      "i= 607\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00608 success.\n",
      "i= 608\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00609 success.\n",
      "i= 609\n",
      "C1[C@H](CN[C@@H]1C(=O)O)O\n",
      "TMP00610 success.\n",
      "i= 610\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00611 success.\n",
      "i= 611\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00612 success.\n",
      "i= 612\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00613 success.\n",
      "i= 613\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00614 success.\n",
      "i= 614\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00615 success.\n",
      "i= 615\n",
      "CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O\n",
      "TMP00616 success.\n",
      "i= 616\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00617 success.\n",
      "i= 617\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00618 success.\n",
      "i= 618\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00619 success.\n",
      "i= 619\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00620 success.\n",
      "i= 620\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00621 success.\n",
      "i= 621\n",
      "c1cc(c(cc1CCN)O)O\n",
      "TMP00622 success.\n",
      "i= 622\n",
      "c1cc(ccc1N)O\n",
      "TMP00623 success.\n",
      "i= 623\n",
      "c1cc(ccc1N)O\n",
      "TMP00624 success.\n",
      "i= 624\n",
      "c1cc(ccc1N)O\n",
      "TMP00625 success.\n",
      "i= 625\n",
      "c1cc(ccc1N)O\n",
      "TMP00626 success.\n",
      "i= 626\n",
      "c1cc(ccc1N)O\n",
      "TMP00627 success.\n",
      "i= 627\n",
      "c1cc(ccc1N)O\n",
      "TMP00628 success.\n",
      "i= 628\n",
      "C(CCN)CC(=O)O\n",
      "TMP00629 success.\n",
      "i= 629\n",
      "C(CCN)CC(=O)O\n",
      "TMP00630 success.\n",
      "i= 630\n",
      "C(CCN)CC(=O)O\n",
      "TMP00631 success.\n",
      "i= 631\n",
      "C(CCN)CC(=O)O\n",
      "TMP00632 success.\n",
      "i= 632\n",
      "C(CCN)CC(=O)O\n",
      "TMP00633 success.\n",
      "i= 633\n",
      "C(CCN)CC(=O)O\n",
      "TMP00634 success.\n",
      "i= 634\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00635 success.\n",
      "i= 635\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00636 success.\n",
      "i= 636\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00637 success.\n",
      "i= 637\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00638 success.\n",
      "i= 638\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00639 success.\n",
      "i= 639\n",
      "C(CC(=O)O)[C@@H](C(=O)O)N\n",
      "TMP00640 success.\n",
      "i= 640\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00641 success.\n",
      "i= 641\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00642 success.\n",
      "i= 642\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00643 success.\n",
      "i= 643\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00644 success.\n",
      "i= 644\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00645 success.\n",
      "i= 645\n",
      "C[n+]1cccc(c1)C(=N)O\n",
      "TMP00646 success.\n",
      "i= 646\n",
      "C(CC(=O)O)CN\n",
      "TMP00647 success.\n",
      "i= 647\n",
      "C(CC(=O)O)CN\n",
      "TMP00648 success.\n",
      "i= 648\n",
      "C(CC(=O)O)CN\n",
      "TMP00649 success.\n",
      "i= 649\n",
      "C(CC(=O)O)CN\n",
      "TMP00650 success.\n",
      "i= 650\n",
      "C(CC(=O)O)CN\n",
      "TMP00651 success.\n",
      "i= 651\n",
      "C(CC(=O)O)CN\n",
      "TMP00652 success.\n",
      "i= 652\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00653 success.\n",
      "i= 653\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00654 success.\n",
      "i= 654\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00655 success.\n",
      "i= 655\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00656 success.\n",
      "i= 656\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00657 success.\n",
      "i= 657\n",
      "C[C@H]([C@@H](C(=O)O)N)O\n",
      "TMP00658 success.\n",
      "i= 658\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00659 success.\n",
      "i= 659\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00660 success.\n",
      "i= 660\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00661 success.\n",
      "i= 661\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00662 success.\n",
      "i= 662\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00663 success.\n",
      "i= 663\n",
      "CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O\n",
      "TMP00664 success.\n",
      "i= 664\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00665 success.\n",
      "i= 665\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00666 success.\n",
      "i= 666\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00667 success.\n",
      "i= 667\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00668 success.\n",
      "i= 668\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00669 success.\n",
      "i= 669\n",
      "C([C@@H](C(=O)O)N)C(=O)O\n",
      "TMP00670 success.\n",
      "i= 670\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00671 success.\n",
      "i= 671\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00672 success.\n",
      "i= 672\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00673 success.\n",
      "i= 673\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00674 success.\n",
      "i= 674\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00675 success.\n",
      "i= 675\n",
      "CC(=N[C@@H](CCCCN)C(=O)O)O\n",
      "TMP00676 success.\n",
      "i= 676\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00677 success.\n",
      "i= 677\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00678 success.\n",
      "i= 678\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00679 success.\n",
      "i= 679\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00680 success.\n",
      "i= 680\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00681 success.\n",
      "i= 681\n",
      "CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O\n",
      "TMP00682 success.\n",
      "i= 682\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00683 success.\n",
      "i= 683\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00684 success.\n",
      "i= 684\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00685 success.\n",
      "i= 685\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00686 success.\n",
      "i= 686\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00687 success.\n",
      "i= 687\n",
      "C(C(=O)O)NC(=N)N\n",
      "TMP00688 success.\n",
      "i= 688\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00689 success.\n",
      "i= 689\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00690 success.\n",
      "i= 690\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00691 success.\n",
      "i= 691\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00692 success.\n",
      "i= 692\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00693 success.\n",
      "i= 693\n",
      "CS(=O)CCC(C(=O)O)N\n",
      "TMP00694 success.\n",
      "i= 694\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00695 success.\n",
      "i= 695\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00696 success.\n",
      "i= 696\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00697 success.\n",
      "i= 697\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00698 success.\n",
      "i= 698\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00699 success.\n",
      "i= 699\n",
      "c1cnc([nH]c1=N)O\n",
      "TMP00700 success.\n",
      "i= 700\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00701 success.\n",
      "i= 701\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00702 success.\n",
      "i= 702\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00703 success.\n",
      "i= 703\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00704 success.\n",
      "i= 704\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00705 success.\n",
      "i= 705\n",
      "CC(=N[C@@H](CCCN)C(=O)O)O\n",
      "TMP00706 success.\n",
      "i= 706\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00707 success.\n",
      "i= 707\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00708 success.\n",
      "i= 708\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00709 success.\n",
      "i= 709\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00710 success.\n",
      "i= 710\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00711 success.\n",
      "i= 711\n",
      "C([C@@H](C(=O)O)N)O\n",
      "TMP00712 success.\n",
      "i= 712\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00713 success.\n",
      "i= 713\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00714 success.\n",
      "i= 714\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00715 success.\n",
      "i= 715\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00716 success.\n",
      "i= 716\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00717 success.\n",
      "i= 717\n",
      "CN1CC(=NC1=N)O\n",
      "TMP00718 success.\n",
      "i= 718\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00719 success.\n",
      "i= 719\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00720 success.\n",
      "i= 720\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00721 success.\n",
      "i= 721\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00722 success.\n",
      "i= 722\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00723 success.\n",
      "i= 723\n",
      "c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O\n",
      "TMP00724 success.\n",
      "i= 724\n",
      "C(CO)NCCO\n",
      "TMP00725 success.\n",
      "i= 725\n",
      "C(CO)NCCO\n",
      "TMP00726 success.\n",
      "i= 726\n",
      "C(CO)NCCO\n",
      "TMP00727 success.\n",
      "i= 727\n",
      "C(CN)c1cnc[nH]1\n",
      "TMP00728 success.\n",
      "i= 728\n",
      "C(CN)c1cnc[nH]1\n",
      "TMP00729 success.\n",
      "i= 729\n",
      "C(CN)c1cnc[nH]1\n",
      "TMP00730 success.\n",
      "i= 730\n",
      "C(CS)C(C(=O)O)N\n",
      "TMP00731 success.\n",
      "i= 731\n",
      "C(CS)C(C(=O)O)N\n",
      "TMP00732 success.\n",
      "i= 732\n",
      "C(CS)C(C(=O)O)N\n",
      "TMP00733 success.\n",
      "i= 733\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N[C@@H](CC(=O)O)C(=O)O\n",
      "TMP00734 success.\n",
      "i= 734\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N[C@@H](CC(=O)O)C(=O)O\n",
      "TMP00735 success.\n",
      "i= 735\n",
      "C(C[C@@H](C(=O)O)N)CNC(=N)N[C@@H](CC(=O)O)C(=O)O\n",
      "TMP00736 success.\n",
      "i= 736\n",
      "CC(C)[C@@H](C(=O)O)N\n",
      "TMP00737 success.\n",
      "i= 737\n",
      "CC(C)[C@@H](C(=O)O)N\n",
      "TMP00738 success.\n",
      "i= 738\n",
      "CC(C)[C@@H](C(=O)O)N\n",
      "TMP00739 success.\n",
      "i= 739\n",
      "C(CC(=N[C@@H](CS)C(=O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00740 success.\n",
      "i= 740\n",
      "C(CC(=N[C@@H](CS)C(=O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00741 success.\n",
      "i= 741\n",
      "C(CC(=N[C@@H](CS)C(=O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00742 success.\n",
      "i= 742\n",
      "c1ccc(c(c1)C(=O)O)C(=O)O\n",
      "TMP00743 success.\n",
      "i= 743\n",
      "c1ccc(c(c1)C(=O)O)C(=O)O\n",
      "TMP00744 success.\n",
      "i= 744\n",
      "c1ccc(c(c1)C(=O)O)C(=O)O\n",
      "TMP00745 success.\n",
      "i= 745\n",
      "C(CC(=N[C@@H](CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00746 success.\n",
      "i= 746\n",
      "C(CC(=N[C@@H](CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00747 success.\n",
      "i= 747\n",
      "C(CC(=N[C@@H](CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N\n",
      "TMP00748 success.\n",
      "i= 748\n",
      "COC(=O)c1cccnc1\n",
      "TMP00749 success.\n",
      "i= 749\n",
      "COC(=O)c1cccnc1\n",
      "TMP00750 success.\n",
      "i= 750\n",
      "COC(=O)c1cccnc1\n",
      "TMP00751 success.\n",
      "i= 751\n",
      "COC(=O)c1cccnc1\n",
      "TMP00752 success.\n",
      "i= 752\n",
      "COC(=O)c1cccnc1\n",
      "TMP00753 success.\n",
      "i= 753\n",
      "COC(=O)c1cccnc1\n",
      "TMP00754 success.\n",
      "i= 754\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00755 success.\n",
      "i= 755\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00756 success.\n",
      "i= 756\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00757 success.\n",
      "i= 757\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00758 success.\n",
      "i= 758\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00759 success.\n",
      "i= 759\n",
      "c1cc(ccc1C(=O)O)N\n",
      "TMP00760 success.\n",
      "i= 760\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00761 success.\n",
      "i= 761\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00762 success.\n",
      "i= 762\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00763 success.\n",
      "i= 763\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00764 success.\n",
      "i= 764\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00765 success.\n",
      "i= 765\n",
      "Cn1cnc2c1c(=O)n(C)c(n2)O\n",
      "TMP00766 success.\n",
      "i= 766\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00767 success.\n",
      "i= 767\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00768 success.\n",
      "i= 768\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00769 success.\n",
      "i= 769\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00770 success.\n",
      "i= 770\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00771 success.\n",
      "i= 771\n",
      "C1CN(CCN1CCO)CCS(=O)(=O)O\n",
      "TMP00772 success.\n",
      "i= 772\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00773 success.\n",
      "i= 773\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00774 success.\n",
      "i= 774\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00775 success.\n",
      "i= 775\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00776 success.\n",
      "i= 776\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00777 success.\n",
      "i= 777\n",
      "C(CC(C(=O)O)N)CC(C(=O)O)N\n",
      "TMP00778 success.\n",
      "i= 778\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00779 success.\n",
      "i= 779\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00780 success.\n",
      "i= 780\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00781 success.\n",
      "i= 781\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00782 success.\n",
      "i= 782\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00783 success.\n",
      "i= 783\n",
      "c1cc(cc(c1)N)C(=O)O\n",
      "TMP00784 success.\n",
      "i= 784\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00785 success.\n",
      "i= 785\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00786 success.\n",
      "i= 786\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00787 success.\n",
      "i= 787\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00788 success.\n",
      "i= 788\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00789 success.\n",
      "i= 789\n",
      "CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O\n",
      "TMP00790 success.\n",
      "i= 790\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00791 success.\n",
      "i= 791\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00792 success.\n",
      "i= 792\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00793 success.\n",
      "i= 793\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00794 success.\n",
      "i= 794\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00795 success.\n",
      "i= 795\n",
      "c1cc(CC(=O)O)cnc1\n",
      "TMP00796 success.\n",
      "i= 796\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00797 success.\n",
      "i= 797\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00798 success.\n",
      "i= 798\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00799 success.\n",
      "i= 799\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00800 success.\n",
      "i= 800\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00801 success.\n",
      "i= 801\n",
      "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O\n",
      "TMP00802 success.\n",
      "i= 802\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00803 success.\n",
      "i= 803\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00804 success.\n",
      "i= 804\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00805 success.\n",
      "i= 805\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00806 success.\n",
      "i= 806\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00807 success.\n",
      "i= 807\n",
      "COc1cc(ccc1O)/C=C/C(=O)O\n",
      "TMP00808 success.\n",
      "i= 808\n",
      "COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O\n",
      "TMP00809 success.\n",
      "i= 809\n",
      "COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O\n",
      "TMP00810 success.\n",
      "i= 810\n",
      "COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O\n",
      "TMP00811 success.\n",
      "i= 811\n",
      "COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O\n",
      "TMP00812 success.\n",
      "i= 812\n",
      "COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O\n",
      "TMP00813 success.\n",
      "2.85052490234375\n"
     ]
    }
   ],
   "source": [
    "#for i in range(len(filelist)):\n",
    "k1=time.time()\n",
    "smilelist=[]\n",
    "for i, data in enumerate(filelist):\n",
    "    finallist =[]\n",
    "    name, formula, smiles, mol, inchi, instrmt_type, msn=\"\",\"\",\"\",\"\",\"\",\"\",\"\"\n",
    "    #data = filelist[i]\n",
    "    print(\"i=\",i)\n",
    "    prefix = \"TMP\"\n",
    "    accession = searchsingle(\"ACCESSION: \"+prefix, format(i+1, \"0\"+str(8-len(prefix))+\"d\"), search=\"OFF\")\n",
    "    searchsingle(\"DATE: \",\"2019.06.10\", search = \"OFF\")\n",
    "    searchsingle(\"AUTHORS: \",\"AUTHORS: \")\n",
    "    searchsingle(\"LICENSE: \",\"LICENSE: \")\n",
    "    searchsingle(\"COMMENT: \",\"COMMENT: \")\n",
    "    name = searchsingle(\"CH$NAME: \",\"NAME: \",\";\")\n",
    "    inchikey = searchsingle(\"inchikey:\", \"INCHIKEY: \")\n",
    "    inchikey = \"InChIKey=\"+inchikey\n",
    "    finallist.pop()\n",
    "    try:\n",
    "        class1 = classlist[inchikey]\n",
    "    except KeyError: \n",
    "        print(\"No such class\")\n",
    "        continue\n",
    "    else:\n",
    "        searchsingle(\"CH$COMPOUND_CLASS: \",class1, search = \"OFF\")\n",
    "    #class1 = classlist[inchikey]\n",
    "    #searchsingle(\"CH$COMPOUND_CLASS: \",class1, search = \"OFF\")\n",
    "    formula = searchsingle(\"CH$FORMULA: \",\"FORMULA: \")\n",
    "    searchsingle(\"CH$EXACT_MASS: \",str(round(calculate_weight(formula),4)),search = \"OFF\")\n",
    "    smiles = searchsingle(\"CH$SMILES: \",\"SMILES: \")\n",
    "    print(smiles)\n",
    "    mol = Chem.MolFromSmiles(smiles)\n",
    "    inchi = searchsingle(\"CH$IUPAC: \", \"INCHI: \")\n",
    "    searchsingle(\"CH$LINK: INCHIKEY \",\"INCHIKEY: \")\n",
    "    searchsingle(\"AC$INSTRUMENT: \", \"INSTRUMENT: \")\n",
    "    instrmt_type = searchsingle(\"AC$INSTRUMENT_TYPE: \", \"INSTRUMENTTYPE: \")\n",
    "    msn = searchsingle(\"AC$MASS_SPECTROMETRY: MS_TYPE \", \"MSLEVEL: \")\n",
    "    searchsingle(\"AC$MASS_SPECTROMETRY: ION_MODE \",\"IONMODE: \")\n",
    "    searchsingle(\"AC$MASS_SPECTROMETRY: IONIZATION \", \"IONISATION: \")\n",
    "    searchsingle(\"AC$MASS_SPECTROMETRY: COLLISION_ENERGY \", \"COLLISIONENERGY: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: COLUMN_NAME \",\"COLUMN: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: FLOW_GRADIENT \", \"FlowGradient: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: FLOW_RATE \",\"FlowRate: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: RETENTION_TIME \", \"RETENTIONTIME: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: SOLVENT A \", \"SolventA: \")\n",
    "    searchsingle(\"AC$CHROMATOGRAPHY: SOLVENT B \", \"SolventB: \")\n",
    "    searchsingle(\"MS$FOCUSED_ION: PRECURSOR_TYPE \", \"PRECURSORTYPE: \")\n",
    "    searchsingle(\"MS$FOCUSED_ION: PRECURSOR_M/Z \", \"PRECURSORMZ: \")\n",
    "    peakprocess(\"Num Peaks\", annotation=\"\\\"\")\n",
    "    inserttitle(name,instrmt_type,msn)\n",
    "    finallist = adjustor()\n",
    "    #finallist = adjustor2(\"INCHI\")\n",
    "    if finallist != False:\n",
    "        finalstr = standardASCii(finallist)\n",
    "        print(prefix+accession+\" success.\")\n",
    "        smilelist.append(smiles)\n",
    "        with open(outputdir+prefix+accession+\".txt\", \"w\") as f:\n",
    "            f.write(finalstr)\n",
    "k2=time.time()            \n",
    "print(k2-k1)\n",
    "with open(outputdir+\"faillist.txt\", \"w\") as f:\n",
    "    f.writelines(faillist)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "139\n",
      "{'CSCC[C@@H](C(=O)O)N', 'C(CCN)CC(=O)O', 'C[N+](C)(C)CC(=O)[O-]', 'C[N+]1(C)CCC[C@H]1C(=O)[O-]', 'c1ccc2c(c1)c(c[nH]2)C(=O)O', 'c1ccc2c(c1)nc(O)o2', 'CC(C)[C@@H](C(=O)O)N', 'c1ccc(c(c1)N)O', 'c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O', 'c1ccc(c(c1)C(=NCC(=O)O)O)O', 'CC[C@H](C)[C@@H](C(=O)O)N', 'C1CCN[C@@H](C1)C(=O)O', 'c1cc(cnc1)C(=N)O', 'c1cc2c(cc1O)c(CCN)c[nH]2', 'CN(=O)(C)C', 'CC(=N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)O', 'c1nc2c([nH]1)[nH]c(=N)nc2O', 'C[n+]1cccc(c1)C(=O)[O-]', 'C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N', 'C1CCC(CC1)NCCS(=O)(=O)O', 'Cc1cnc(nc1O)O', 'C1CN(CCN1CCO)CCS(=O)(=O)O', 'CC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O', 'CC(=N[C@@H](CCCN)C(=O)O)O', 'CCCCC(C(=O)O)N', 'C[N+](C)(C)CCCC(=O)[O-]', 'c1ccc2c(c1)ccc(C(=O)O)n2', 'CC(=N[C@@H](CCCCN)C(=O)O)O', 'C(C[C@@H](C(=O)O)N)CNC(=N)N[C@@H](CC(=O)O)C(=O)O', 'CC(CCC(=O)[O-])[N+](C)(C)C', 'c1ccc(cc1)C(=NCC(=O)O)O', 'C1[C@H](CN[C@@H]1C(=O)O)O', 'CCN=C(CC[C@@H](C(=O)O)N)O', 'c1cc(c(cc1CCN)O)O', 'c1cc(cnc1)O', 'CC(=N[C@@H](CCCNC(=N)O)C(=O)O)O', 'C[N+](C)(C)CCCCC(=O)[O-]', 'CC(=O)c1cnccn1', 'c1nc2c([nH]1)ncnc2O', 'CC(C(=O)[O-])[N+](C)(C)C', 'C([C@@H](C(=O)O)N)C(=O)O', 'C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]', 'CC(=NCCCC[C@@H](C(=O)O)N)O', 'C(C(=O)O)NC(=N)N', 'C[C@H]([C@@H](C(=O)O)N)O', 'CN=C(c1cccnc1)O', 'c1cc(cc(c1)N)C(=O)O', 'c1ccnc(c1)CC(=O)O', 'COC(=O)c1cccnc1', 'CC1CCCN1', 'Cn1cncc1C[C@@H](C(=O)O)N=C(CCN)O', 'c1cc(ccc1C[C@@H](C(=O)O)N)O', 'C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]', 'C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O', 'Cn1cnc2c1c(=O)n(C)c(n2)O', 'C(CS)C(C(=O)O)N', 'CC(=N[C@@H](CC(=O)O)C(=O)O)O', 'c1cc(c(nc1)O)O', 'C([C@@H](C(=O)O)N)SS(=O)(=O)O', 'c1ccc(c(c1)C(=O)O)C(=O)O', 'C1CCN(CC1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2', 'COC(=O)[C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N)O', 'C(CC(=O)O)CNC(=N)N', 'c1cn(CC(=O)O)cn1', 'C1CCN=C(C1)O', 'CN1CCCN=C1/C=C/c1cccs1', 'c1ccc2c(c1)c(CC(=O)O)c[nH]2', 'c12c([nH]c(n2)O)nc(nc1O)O', 'CN(CC(=O)O)C(=N)N', 'c1cc(c(cc1N)O)C(=O)O', 'c1ccc(cc1)C[C@@H](C(=O)O)N', 'C(CN)c1cnc[nH]1', 'CN1CC(=NC1=N)O', 'C(CC(=O)O)CN', 'c1ccc(c(c1)C(=O)O)N', 'C[n+]1cccc(c1)C(=N)O', 'c1nc2c(N)nc[nH]c2n1', 'CC(=NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)O', 'C1(C(=NC(=N1)O)O)NC(=N)O', 'C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O', 'C(CC(=O)O)[C@@H](C(=O)O)N', 'C[N+]1(C)CCCC[C@H]1C(=O)[O-]', 'c1cnc([nH]c1=N)O', 'CC(C)(CO)C(C(=NCCC(=O)O)O)O', 'c1cc(ccc1N)O', 'C(C[C@@H](C(=O)O)N)CNC(=N)N', 'C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O', 'CN1CCC[C@H]1C(=O)O', 'COC(=O)c1c(N)nccn1', 'C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O', 'C(CC(=N[C@@H](CS)C(=O)O)O)[C@@H](C(=O)O)N', 'CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)O', 'Cn1cnc2c1c(=O)n(C)c(=O)n2C', 'C([C@@H](C(=O)O)N)O', 'CN(C)C(=N)NCCC[C@@H](C(=O)O)N', 'C(c1cnc[nH]1)[C@@H](C(=O)O)N', 'CN(C)CC(=O)O', 'CC(=O)OCC[N+](C)(C)C', 'C1CCNC1', 'c1cc(CC(=O)O)cnc1', 'C(CC(C(=O)O)N)CC(C(=O)O)N', 'Cn1c(=O)c2c([nH]cn2)nc1O', 'c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O', 'C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O', 'Cn1cnc2c1c(nc(=O)n2C)O', 'c1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2', 'c1cnc(nc1O)O', 'C[N+](C)(C)CCO', 'c1cc(cnc1)C(=O)O', 'c1cc(ccc1C(=O)O)N', 'C(COCCOCCOCCOCCOCCO)O', 'C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O', 'C1COCCN1CCS(=O)(=O)O', 'C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O', 'C(CC(=N[C@@H](CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N', 'CS(=O)CCC(C(=O)O)N', 'CS(=O)(=O)CCC(C(=O)O)N', 'c1ccc2c(c1)c(=O)cc(C(=O)O)[nH]2', 'c1nc2c([nH]1)nc(nc2O)O', 'COc1cc(ccc1O)/C=C/C(=O)O', 'CC(C)C(C(=O)[O-])[N+](C)(C)C', 'c1ccc(cc1)/C=C/C(=NCC(=O)O)O', 'Cn1c2c(c(=O)n(C)c1=O)nc[nH]2', 'CC(=N[C@@H](CCCNC(=N)N)C(=O)O)O', 'CC(C)C[C@@H](C(=O)O)N', 'CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C([C@@H](c1ccc(cc1)O)N)O', 'C1C[C@@H](C(=O)O)NC1', 'CCCCOP(=O)(OCCCC)OCCCC', 'CCCC(C(=O)[O-])[N+](C)(C)C', 'C1CC(=N[C@@H]1C(=O)O)O', 'C[N+](C)(C)C[C@@H](CC(=O)[O-])O', 'Cn1c2c(c(nc1=O)O)nc[nH]2', 'c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N', 'CC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O', 'C(CO)NCCO', 'CC(=Nc1ccc(cc1)O)O', 'C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O', 'c1cc(C(=O)CC(C(=O)O)N)c(c(c1)O)N', 'c1cc(c(c(c1)O)N)C(=O)O'}\n"
     ]
    }
   ],
   "source": [
    "smilelist = set(smilelist)\n",
    "print(len(smilelist))\n",
    "print(smilelist)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "139\n"
     ]
    },
    {
     "ename": "KeyError",
     "evalue": "'InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N'",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-41-aa4d49a3e09b>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[0mprint\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclasslist\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mclasslist\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N\"\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[0;31mKeyError\u001b[0m: 'InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N'"
     ]
    }
   ],
   "source": [
    "print(len(classlist))\n",
    "classlist[\"InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N': 'Pyrimidine nucleosides',\n",
       " 'InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=YSAUAVHXTIETRK-AATRIKPKSA-N': 'Pyrimidines and pyrimidine derivatives',\n",
       " 'InChIKey=RXHVPPWXTMHWGY-UHFFFAOYSA-N': 'Fatty acids and conjugates',\n",
       " 'InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N': 'Alkaloids and derivatives',\n",
       " 'InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N': 'Beta lactams',\n",
       " 'InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=AOHCBEAZXHZMOR-ZDUSSCGKSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N': 'Hybrid peptides',\n",
       " 'InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N': 'Carbohydrates and carbohydrate conjugates',\n",
       " 'InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N': 'Pyrimidines and pyrimidine derivatives',\n",
       " 'InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-N': 'Piperazines',\n",
       " 'InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N': 'Pyridinecarboxylic acids and derivatives',\n",
       " 'InChIKey=DBZAKQWXICEWNW-UHFFFAOYSA-N': 'Carbonyl compounds',\n",
       " 'InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N': 'Indolyl carboxylic acids and derivatives',\n",
       " 'InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N': 'Quaternary ammonium salts',\n",
       " 'InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=ASSKVPFEZFQQNQ-UHFFFAOYSA-N': 'Benzoxazolones',\n",
       " 'InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N': '1-hydroxy-2-unsubstituted benzenoids',\n",
       " 'InChIKey=GRFNBEZIAWKNCO-UHFFFAOYSA-N': 'Hydroxypyridines',\n",
       " 'InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N': 'Pyrimidine nucleosides',\n",
       " 'InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N': 'Indolyl carboxylic acids and derivatives',\n",
       " 'InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N': 'Pyrimidines and pyrimidine derivatives',\n",
       " 'InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=WMQMIOYQXNRROC-LURJTMIESA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N': 'Purine nucleosides',\n",
       " 'InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N': 'Morpholines',\n",
       " 'InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=QEFRNWWLZKMPFJ-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N': 'Quaternary ammonium salts',\n",
       " 'InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N': 'Purine nucleosides',\n",
       " 'InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-N': 'Bile acids, alcohols and derivatives',\n",
       " 'InChIKey=REWYJJRDEOKNBQ-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N': 'Quaternary ammonium salts',\n",
       " 'InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N': 'Hydroxycinnamic acids and derivatives',\n",
       " 'InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N': 'Pyrrolidines',\n",
       " 'InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N': 'Alkaloids and derivatives',\n",
       " 'InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-N': 'Fatty acids and conjugates',\n",
       " 'InChIKey=INCSQLZZXBPATR-UHFFFAOYSA-N': 'Pyrazines',\n",
       " 'InChIKey=MVOYJPOZRLFTCP-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=RGHPCLZJAFCTIK-UHFFFAOYSA-N': 'Pyrrolidines',\n",
       " 'InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O': 'Pyridinecarboxylic acids and derivatives',\n",
       " 'InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=WGNUNYPERJMVRM-UHFFFAOYSA-N': 'Pyridines and derivatives',\n",
       " 'InChIKey=BPSNETAIJADFTO-UHFFFAOYSA-N': 'Pyridines and derivatives',\n",
       " 'InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=CDAWCLOXVUBKRW-UHFFFAOYSA-N': 'Aniline and substituted anilines',\n",
       " 'InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-N': 'Piperazines',\n",
       " 'InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=VCKPUUFAIGNJHC-UHFFFAOYSA-N': 'Carbonyl compounds',\n",
       " 'InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N': 'Quinoline carboxylic acids',\n",
       " 'InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N': 'Pyrimidines and pyrimidine derivatives',\n",
       " 'InChIKey=XUWHAWMETYGRKB-UHFFFAOYSA-N': 'Piperidinones',\n",
       " 'InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N': 'Aminoxides',\n",
       " 'InChIKey=STCOOQWBFONSKY-UHFFFAOYSA-N': 'Phosphate esters',\n",
       " 'InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N': 'Pyridinecarboxylic acids and derivatives',\n",
       " 'InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=IIRDTKBZINWQAW-UHFFFAOYSA-N': 'Ethers',\n",
       " 'InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=YNBADRVTZLEFNH-UHFFFAOYSA-N': 'Pyridinecarboxylic acids and derivatives',\n",
       " 'InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=UCUNFLYVYCGDHP-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N': 'Amines',\n",
       " 'InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N': 'Amines',\n",
       " 'InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-N': 'Bile acids, alcohols and derivatives',\n",
       " 'InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=OVRNDRQMDRJTHS-RTRLPJTCSA-N': 'Carbohydrates and carbohydrate conjugates',\n",
       " 'InChIKey=CDLVFVFTRQPQFU-UHFFFAOYSA-N': 'Fatty acids and conjugates',\n",
       " 'InChIKey=BKAYIFDRRZZKNF-VIFPVBQESA-N': 'Hybrid peptides',\n",
       " 'InChIKey=GGOZGYRTNQBSSA-UHFFFAOYSA-N': 'Hydropyridines',\n",
       " 'InChIKey=VEYYWZRYIYDQJM-ZETCQYMHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N': 'Bile acids, alcohols and derivatives',\n",
       " 'InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N': 'Indolecarboxylic acids and derivatives',\n",
       " 'InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=YAADMLWHGMUGQL-VOTSOKGWSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N': 'Tryptamines and derivatives',\n",
       " 'InChIKey=MKWKNSIESPFAQN-UHFFFAOYSA-N': 'Cyclohexylamines',\n",
       " 'InChIKey=XULZWQRXYTVUTE-ZETCQYMHSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=CJKONRHMUGBAQI-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=HLERILKGMXJNBU-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=CWLQUGTUXBXTLF-YFKPBYRVSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=ZYVXHFWBYUDDBM-UHFFFAOYSA-N': 'Pyridinecarboxylic acids and derivatives',\n",
       " 'InChIKey=LRQKBLKVPFOOQJ-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N': 'Imidazoles',\n",
       " 'InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N': 'Benzoic acids and derivatives',\n",
       " 'InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N': 'Aniline and substituted anilines',\n",
       " 'InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N': 'Bile acids, alcohols and derivatives',\n",
       " 'InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=QAFBDRSXXHEXGB-UHFFFAOYSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N': 'Purine nucleosides',\n",
       " 'InChIKey=JCMUOFQHZLPHQP-BQBZGAKWSA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N': 'Purines and purine derivatives',\n",
       " 'InChIKey=XTFQIRIHLGODFV-NSHDSACASA-N': 'Amino acids, peptides, and analogues',\n",
       " 'InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N': 'Benzenediols',\n",
       " 'InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N': 'Quinoline carboxylic acids',\n",
       " 'InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N': 'Carbonyl compounds'}"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "classlist"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "251\n"
     ]
    }
   ],
   "source": [
    "print(len(smilelist))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.6.9"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}