"Type","DatasetName","AID","ID","IDType","SMILES"
"Absorbance","",720541,"403","CID","Nc1ccc(O)cc1"
"Absorbance","",720541,"2794","CID","CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1"
"Absorbance","",720541,"3468","CID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1"
"Absorbance","",720541,"4485","CID","COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]"
"Absorbance","",720541,"5291","CID","Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"
"Absorbance","",720541,"6053","CID","CN(C)c1ccc(N=Nc2ccccc2)cc1"
"Absorbance","",720541,"6706","CID","CNc1cccc2c1C(=O)c1ccccc1C2=O"
"Absorbance","",720541,"7589","CID","CCC(C)Nc1ccc(NC(C)CC)cc1"
"Absorbance","",720541,"9305","CID","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O"
"Absorbance","",720541,"14749","CID","Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O"
"Absorbance","",720541,"16414","CID","CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21"
"Absorbance","",720541,"16888","CID","CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1"
"Absorbance","",720541,"21796","CID","COc1ccccc1N1CCN(CCc2c[nH]c3cc4c(cc23)OCO4)CC1.O=C(O)C(O)C(O)C(=O)O"
"Absorbance","",720541,"26248","CID","CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O"
"Absorbance","",720541,"61336","CID","CC1(C)Nc2cccc3c(N=Nc4ccc(N=Nc5ccccc5)c5ccccc45)ccc(c23)N1"
"Absorbance","",720541,"63204","CID","O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1"
"Absorbance","",720541,"67954","CID","CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1"
"Absorbance","",720541,"68939","CID","[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O"
"Absorbance","",720541,"81124","CID","O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21"
"Absorbance","",720541,"83650","CID","O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21"
"Absorbance","",720541,"86911","CID","CN(C)c1ccc(N=Nc2ccnc3ccccc23)cc1"
"Absorbance","",720541,"95307","CID","O=C(O)c1ccccc1NC(c1ccccc1)c1ccc2cccnc2c1O"
"Absorbance","",720541,"115824","CID","Oc1ccccc1C=NC1CCCCC1N=Cc1ccccc1O"
"Absorbance","",720541,"124496","CID","CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23"
"Absorbance","",720541,"159917","CID","COc1cc(C=NO)nc(-c2ccccn2)c1"
"Absorbance","",720541,"224068","CID","CN(C)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1"
"Absorbance","",720541,"246666","CID","Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O"
"Absorbance","",720541,"256073","CID","O=C(Cc1ccccc1)c1ccccn1"
"Absorbance","",720541,"260550","CID","CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1"
"Absorbance","",720541,"267862","CID","CN(C)c1ccc2c(c1)C(=NO)c1ccccc1-2"
"Absorbance","",720541,"273436","CID","CC(=O)Oc1cccc2c1C(=O)C1CC=CC(OC(C)=O)C1C2=O"
"Absorbance","",720541,"274127","CID","O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12"
"Absorbance","",720541,"274337","CID","OCCN(Cc1cccnc1)Cc1ccccn1"
"Absorbance","",720541,"277054","CID","COc1cc2c(cc1N)-c1ccc(N)cc1C2=O"
"Absorbance","",720541,"278037","CID","O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12"
"Absorbance","",720541,"278718","CID","O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2oc(=O)c3ccccc3c2c1"
"Absorbance","",720541,"279589","CID","COc1cc(N(C(C)=O)c2ccc(O)c(C(=O)O)c2)c2ncccc2c1"
"Absorbance","",720541,"283447","CID","CC1=CC(=O)Nc2ncccc2O1"
"Absorbance","",720541,"291365","CID","O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21"
"Absorbance","",720541,"296003","CID","O=c1oc(-c2ccco2)nc2ccccc12"
"Absorbance","",720541,"320334","CID","COc1ccc(-c2c(N)cnc(C(=O)O)c2C)c(OCc2ccccc2)c1OC"
"Absorbance","",720541,"328145","CID","CN(C)c1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1"
"Absorbance","",720541,"330973","CID","C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@]43C)[C@H]12"
"Absorbance","",720541,"371509","CID","CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23"
"Absorbance","",720541,"378196","CID","O=C1C=CC(=O)c2c(O)c(N3CCN(CCOCCO)CC3)c(Br)c(O)c21"
"Absorbance","",720541,"396090","CID","O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3"
"Absorbance","",720541,"565801","CID","NNC(=O)c1nc[nH]c1C(=O)Nc1ccccn1"
"Absorbance","",720541,"584972","CID","CCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC"
"Absorbance","",720541,"631429","CID","CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1"
"Absorbance","",720541,"636397","CID","COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1"
"Absorbance","",720541,"654122","CID","COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1"
"Absorbance","",720541,"655444","CID","COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21"
"Absorbance","",720541,"662304","CID","COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1OC"
"Absorbance","",720541,"665043","CID","CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4"
"Absorbance","",720541,"688489","CID","N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1"
"Absorbance","",720541,"691744","CID","COc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1OC"
"Absorbance","",720541,"697303","CID","Cc1nc2ncccn2c1-c1csc(Nc2ccccc2)n1"
"Absorbance","",720541,"700996","CID","N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12"
"Absorbance","",720541,"701172","CID","Oc1c(Cl)cc(CN2CCOCC2)c2cccnc12"
"Absorbance","",720541,"701842","CID","O=C(/C=C/c1ccccc1)Oc1cccc2cccnc12"
"Absorbance","",720541,"705209","CID","N#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12"
"Absorbance","",720541,"706057","CID","Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C"
"Absorbance","",720541,"709605","CID","CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1"
"Absorbance","",720541,"711946","CID","CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1"
"Absorbance","",720541,"721647","CID","CCOC(=O)c1cnc2c(C#N)cnn2c1N"
"Absorbance","",720541,"741311","CID","O=c1c(CO)cc(CO)cc(CO)c1O"
"Absorbance","",720541,"751394","CID","Cc1cccc(C)c1Nc1c(-c2ccccn2)nc2ccccn12"
"Absorbance","",720541,"767585","CID","O=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12"
"Absorbance","",720541,"774142","CID","O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1"
"Absorbance","",720541,"776361","CID","CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3"
"Absorbance","",720541,"778948","CID","O=C(/C=C/c1ccco1)Oc1cccc2cccnc12"
"Absorbance","",720541,"784642","CID","O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O"
"Absorbance","",720541,"788569","CID","CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1"
"Absorbance","",720541,"795616","CID","CC(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1"
"Absorbance","",720541,"817320","CID","Cc1cccc(NC(=S)NC(=O)c2ccco2)n1"
"Absorbance","",720541,"817337","CID","CCN(CC)c1ccc(NC(=S)NC(=O)c2cccs2)cc1"
"Absorbance","",720541,"823571","CID","Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NN)cc1"
"Absorbance","",720541,"824040","CID","O=C(Nc1cccc(O)c1)c1cccc(C(=O)Nc2cccc(O)c2)c1"
"Absorbance","",720541,"828102","CID","COC(=O)c1cc2c(ccc3ccccc32)oc1=O"
"Absorbance","",720541,"829849","CID","COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1C(=O)O"
"Absorbance","",720541,"838386","CID","CN(C)c1ccc(N=c2sc3ccccc3n2C)cc1"
"Absorbance","",720541,"841628","CID","NC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2"
"Absorbance","",720541,"844733","CID","Cn1nc([N+](=O)[O-])nc1Sc1cccc2cccnc12"
"Absorbance","",720541,"848481","CID","Cc1cn2c(nc(=O)c3cccnc32)s1"
"Absorbance","",720541,"852940","CID","CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1"
"Absorbance","",720541,"866317","CID","O=C(NC1CC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1"
"Absorbance","",720541,"877413","CID","Cc1ccc(NC(=O)CSc2cccc3cccnc23)c(C)c1"
"Absorbance","",720541,"878844","CID","Nc1[nH]nc2ncc3cc4ccccc4nc3c12"
"Absorbance","",720541,"888046","CID","Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1"
"Absorbance","",720541,"899295","CID","CCc1nnc2c(N(C)C)nc3ccccc3n12"
"Absorbance","",720541,"938368","CID","COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O"
"Absorbance","",720541,"945686","CID","COc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2"
"Absorbance","",720541,"950852","CID","Oc1ccc(Cl)cc1CNc1cccc2cccnc12"
"Absorbance","",720541,"972847","CID","COc1ccc(CCNc2nc(-c3ccccn3)cs2)cc1OC"
"Absorbance","",720541,"983525","CID","O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccccc1"
"Absorbance","",720541,"992589","CID","CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1"
"Absorbance","",720541,"1013432","CID","O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1"
"Absorbance","",720541,"1069848","CID","NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br"
"Absorbance","",720541,"1072899","CID","O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC1"
"Absorbance","",720541,"1077179","CID","CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1"
"Absorbance","",720541,"1081872","CID","Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1"
"Absorbance","",720541,"1095028","CID","Nc1ccc(N2CCCCC2)c2nonc12"
"Absorbance","",720541,"1100725","CID","O=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1"
"Absorbance","",720541,"1104358","CID","Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2=O)cc1C"
"Absorbance","",720541,"1128830","CID","COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1"
"Absorbance","",720541,"1139085","CID","COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2ncccc2c1"
"Absorbance","",720541,"1186741","CID","CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1"
"Absorbance","",720541,"1192552","CID","CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1"
"Absorbance","",720541,"1192760","CID","CCOC(=O)c1c(C)oc2c1c(C=NCc1ccccn1)c(O)c1ccccc12"
"Absorbance","",720541,"1219913","CID","COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1CN1CCOCC1"
"Absorbance","",720541,"1221165","CID","Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1"
"Absorbance","",720541,"1242241","CID","Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1"
"Absorbance","",720541,"1305717","CID","CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)s1"
"Absorbance","",720541,"1329592","CID","O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1"
"Absorbance","",720541,"1342362","CID","CC(=O)Oc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1"
"Absorbance","",720541,"1343054","CID","COc1ccccc1OCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1"
"Absorbance","",720541,"1352716","CID","N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1"
"Absorbance","",720541,"1353136","CID","Cc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1"
"Absorbance","",720541,"1353238","CID","Cn1c(=O)c(N)c2c3c(c(Br)ccc31)C(=O)c1ccccc1-2"
"Absorbance","",720541,"1376847","CID","COc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1"
"Absorbance","",720541,"1386060","CID","CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1"
"Absorbance","",720541,"1391316","CID","COc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1"
"Absorbance","",720541,"1415822","CID","Cc1oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1"
"Absorbance","",720541,"1418252","CID","CNC(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1"
"Absorbance","",720541,"1428071","CID","COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Cc1ccccc1"
"Absorbance","",720541,"1449349","CID","Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)c1cccs1"
"Absorbance","",720541,"1548693","CID","CCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH]c1=O"
"Absorbance","",720541,"1550199","CID","O=C(/C=C\c1ccccc1)Oc1cccc2cccnc12"
"Absorbance","",720541,"1571545","CID","O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl"
"Absorbance","",720541,"1573761","CID","CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1"
"Absorbance","",720541,"1591868","CID","O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1"
"Absorbance","",720541,"1613877","CID","O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl"
"Absorbance","",720541,"1625680","CID","Cc1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n[nH]1"
"Absorbance","",720541,"1631112","CID","CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21"
"Absorbance","",720541,"1631117","CID","CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21"
"Absorbance","",720541,"1714948","CID","CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S"
"Absorbance","",720541,"1748177","CID","COc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1"
"Absorbance","",720541,"1754762","CID","Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12"
"Absorbance","",720541,"1760469","CID","Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12"
"Absorbance","",720541,"1765052","CID","COc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c(C)c1"
"Absorbance","",720541,"1796598","CID","Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1"
"Absorbance","",720541,"1800867","CID","Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12"
"Absorbance","",720541,"1802345","CID","Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12"
"Absorbance","",720541,"1819696","CID","COc1cc(/C=C2\C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O"
"Absorbance","",720541,"1838829","CID","CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O"
"Absorbance","",720541,"1867702","CID","N#Cc1c2nc3ccccc3nc2n2cc(NC(=O)c3ccc(F)cc3)ccc12"
"Absorbance","",720541,"1893970","CID","COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC"
"Absorbance","",720541,"1961333","CID","Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2"
"Absorbance","",720541,"1964415","CID","O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1"
"Absorbance","",720541,"1970474","CID","CCOc1ccc2[nH]cc(-c3csc(N)n3)c2c1"
"Absorbance","",720541,"1994309","CID","C=C(C)COc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)cc2)c(O)c1"
"Absorbance","",720541,"1994749","CID","Oc1c(Br)cc(Br)cc1CNc1cccc2cccnc12"
"Absorbance","",720541,"2024661","CID","COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)cc3)nc(=O)n1CC2"
"Absorbance","",720541,"2025961","CID","COc1cc2c(cc1OC)-c1cc(Nc3ccc(F)cc3)nc(=O)n1CC2"
"Absorbance","",720541,"2030972","CID","O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S"
"Absorbance","",720541,"2155717","CID","COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1"
"Absorbance","",720541,"2158375","CID","Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1"
"Absorbance","",720541,"2164585","CID","O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1"
"Absorbance","",720541,"2171218","CID","CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C"
"Absorbance","",720541,"2213073","CID","O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1"
"Absorbance","",720541,"2215808","CID","Cc1nc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1"
"Absorbance","",720541,"2231010","CID","CC(=O)Nc1ccc(OC(=O)c2cc3cc(Br)ccc3oc2=O)cc1"
"Absorbance","",720541,"2288264","CID","Cc1c(N=Nc2c(O)[nH]c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C"
"Absorbance","",720541,"2310701","CID","N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12"
"Absorbance","",720541,"2312658","CID","N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O"
"Absorbance","",720541,"2325523","CID","NC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2"
"Absorbance","",720541,"2342744","CID","CC(=O)Oc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC(C)=O"
"Absorbance","",720541,"2352555","CID","O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccccn1"
"Absorbance","",720541,"2361954","CID","O=C(Nc1nncs1)c1cc(-c2ccco2)nc2ccccc12"
"Absorbance","",720541,"2365415","CID","Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)nc(C)n1"
"Absorbance","",720541,"2395512","CID","Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3oc2=O)n1"
"Absorbance","",720541,"2409944","CID","CCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O"
"Absorbance","",720541,"2422483","CID","CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21"
"Absorbance","",720541,"2441007","CID","COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1"
"Absorbance","",720541,"2458941","CID","COc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc3ccccc3c2=O)cc1Cl"
"Absorbance","",720541,"2497075","CID","CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3sc4c(c3-c3nc5ccccc5[nH]3)CCCC4)c2)CC1"
"Absorbance","",720541,"2517333","CID","CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O"
"Absorbance","",720541,"2538053","CID","O=C(O)c1ccc2c(=O)n3cc(C(=O)c4ccccc4O)cc(Cl)c3nc2c1"
"Absorbance","",720541,"2576526","CID","Cc1cc(C)n2nc(SCCOc3ccccc3F)nc2n1"
"Absorbance","",720541,"2576978","CID","Cc1csc(NC(=O)c2cc(=O)[nH]c3ccccc23)n1"
"Absorbance","",720541,"2583404","CID","Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O"
"Absorbance","",720541,"2594420","CID","CSCCC(=O)Nc1nc(-c2ccccn2)cs1"
"Absorbance","",720541,"2727739","CID","COc1ccc(-n2nc(C)cc2Nc2ccccc2C(=O)O)cc1"
"Absorbance","",720541,"2727740","CID","Cc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1"
"Absorbance","",720541,"2746575","CID","C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1"
"Absorbance","",720541,"2778653","CID","CC(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N"
"Absorbance","",720541,"2788196","CID","O=C(O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1"
"Absorbance","",720541,"2812805","CID","Cc1ccc2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc2n1"
"Absorbance","",720541,"2839001","CID","Cc1oc2c(Cl)c(Cl)c(O)c(CN(C)C)c2c1C(=O)c1ccc(Cl)cc1"
"Absorbance","",720541,"2850825","CID","O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21"
"Absorbance","",720541,"2871851","CID","CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O"
"Absorbance","",720541,"2872334","CID","COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)cc1OC"
"Absorbance","",720541,"2877597","CID","COc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1"
"Absorbance","",720541,"2877730","CID","COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC"
"Absorbance","",720541,"2894714","CID","O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1"
"Absorbance","",720541,"2900494","CID","CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1"
"Absorbance","",720541,"2914899","CID","Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1"
"Absorbance","",720541,"2918375","CID","CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1"
"Absorbance","",720541,"2920318","CID","COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1OC"
"Absorbance","",720541,"2920814","CID","CC(C)C(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O"
"Absorbance","",720541,"2921752","CID","CCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O"
"Absorbance","",720541,"2924978","CID","CC1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1"
"Absorbance","",720541,"2928707","CID","CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O"
"Absorbance","",720541,"2933223","CID","COc1ccc(N2CCN(C(=O)c3cc(-c4cc(OC)ccc4OC)nc4ccccc34)CC2)cc1"
"Absorbance","",720541,"2957275","CID","CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1"
"Absorbance","",720541,"2960876","CID","CSc1nnc2c(n1)OC(C)=Nc1ccccc1-2"
"Absorbance","",720541,"2963030","CID","CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1"
"Absorbance","",720541,"2998355","CID","Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12"
"Absorbance","",720541,"3107241","CID","CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(Br)cc(Br)cc32)=C(O)C1"
"Absorbance","",720541,"3112730","CID","COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Absorbance","",720541,"3136134","CID","CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O"
"Absorbance","",720541,"3138753","CID","CCCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O"
"Absorbance","",720541,"3157645","CID","O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1"
"Absorbance","",720541,"3227970","CID","COc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC"
"Absorbance","",720541,"3259106","CID","COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OC(=O)c1ccccc1"
"Absorbance","",720541,"3287130","CID","Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12"
"Absorbance","",720541,"3308980","CID","COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1"
"Absorbance","",720541,"3310491","CID","Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O"
"Absorbance","",720541,"3343835","CID","COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1"
"Absorbance","",720541,"3352804","CID","COc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1"
"Absorbance","",720541,"3480608","CID","COc1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c(OC)c1"
"Absorbance","",720541,"3488168","CID","CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1"
"Absorbance","",720541,"3515733","CID","CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1"
"Absorbance","",720541,"3550153","CID","Cc1ccccc1OCCn1cc(C(=S)N2CCN(C)CC2)c2ccccc21"
"Absorbance","",720541,"3714790","CID","CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12"
"Absorbance","",720541,"3728472","CID","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O"
"Absorbance","",720541,"3735979","CID","COc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1"
"Absorbance","",720541,"3769681","CID","CCOC(=O)C(C)Sc1nc(-c2ccccn2)ncc1OC"
"Absorbance","",720541,"3769881","CID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1"
"Absorbance","",720541,"3796606","CID","O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21"
"Absorbance","",720541,"3799497","CID","CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1"
"Absorbance","",720541,"3823676","CID","O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1"
"Absorbance","",720541,"3848313","CID","COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1"
"Absorbance","",720541,"3851518","CID","CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1"
"Absorbance","",720541,"3953858","CID","Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1"
"Absorbance","",720541,"4036161","CID","CCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1"
"Absorbance","",720541,"4042848","CID","Nc1ccccc1C(=O)NNc1c2ccccc2nc2ccccc12"
"Absorbance","",720541,"4091588","CID","Cc1ccc(Nc2c(-c3ccccn3)nc3ccc(C)cn23)cc1"
"Absorbance","",720541,"4266991","CID","O=c1[nH][nH]cc1C=Nc1cc(Cl)ccc1O"
"Absorbance","",720541,"4301150","CID","CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)c4ccc(S(=O)(=O)[O-])cc34)c(O)c12"
"Absorbance","",720541,"4309009","CID","CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1"
"Absorbance","",720541,"4351179","CID","O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21"
"Absorbance","",720541,"4390920","CID","COc1cc(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)cc(OC)c1OC"
"Absorbance","",720541,"4525610","CID","Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1"
"Absorbance","",720541,"4540398","CID","CC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1"
"Absorbance","",720541,"4569772","CID","Oc1c(C(c2cccs2)N2CCN(c3ccccc3)CC2)sc2ncnn12"
"Absorbance","",720541,"4579512","CID","CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3F)c2C)c(=O)c2ccc(C)nc21"
"Absorbance","",720541,"4581041","CID","O=C(COc1ccccc1)Nc1nnc(-c2ccco2)o1"
"Absorbance","",720541,"4608536","CID","CN(C)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1"
"Absorbance","",720541,"4619591","CID","CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1"
"Absorbance","",720541,"4693003","CID","CC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1"
"Absorbance","",720541,"4736989","CID","O=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1"
"Absorbance","",720541,"4744359","CID","CN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1"
"Absorbance","",720541,"4783695","CID","CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1"
"Absorbance","",720541,"4852724","CID","COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1S(=O)(=O)N1CCOCC1"
"Absorbance","",720541,"4853713","CID","O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1"
"Absorbance","",720541,"4856194","CID","CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23"
"Absorbance","",720541,"4971481","CID","Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1"
"Absorbance","",720541,"5033819","CID","O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1"
"Absorbance","",720541,"5081356","CID","O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1"
"Absorbance","",720541,"5170830","CID","CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3C)cc1"
"Absorbance","",720541,"5201260","CID","Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12"
"Absorbance","",720541,"5220152","CID","CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1"
"Absorbance","",720541,"5284842","CID","N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1"
"Absorbance","",720541,"5309959","CID","O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1"
"Absorbance","",720541,"5310291","CID","COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)o1"
"Absorbance","",720541,"5343613","CID","O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O"
"Absorbance","",720541,"5417965","CID","Nc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1"
"Absorbance","",720541,"5431398","CID","O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl"
"Absorbance","",720541,"5440998","CID","CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C"
"Absorbance","",720541,"5736670","CID","COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12"
"Absorbance","",720541,"5756549","CID","CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21"
"Absorbance","",720541,"5762008","CID","Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1"
"Absorbance","",720541,"5762790","CID","COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1"
"Absorbance","",720541,"5770495","CID","CCc1ccc2[nH]c3nc(SCC(=O)NCC4CCCO4)nnc3c2c1"
"Absorbance","",720541,"5784745","CID","CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1"
"Absorbance","",720541,"5809028","CID","CN(C)c1ccc(/C=C/C=C2/C=Cc3ccccc32)cc1"
"Absorbance","",720541,"5810626","CID","CCc1cnc2ccccc2c1/C=C/c1ccc(N(C)C)cc1"
"Absorbance","",720541,"5869072","CID","COc1cc(N(C)C)c(OC)cc1/C=C1\C=Cc2ccccc21"
"Absorbance","",720541,"5880571","CID","Cc1cc(C)c2c(/C=C/c3ccc(N(C)C)cc3)ccnc2c1"
"Absorbance","",720541,"5899347","CID","CCN(CC)c1ccc(/C=C2\C=Cc3ccccc32)cc1"
"Absorbance","",720541,"5915453","CID","COc1cc(OC)c(OC)cc1/C=C/c1nccc2ccccc12"
"Absorbance","",720541,"5922856","CID","O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1"
"Absorbance","",720541,"5933794","CID","COc1cc(OC)c(OC)cc1/C=C1\C=Cc2ccccc21"
"Absorbance","",720541,"5973639","CID","CNc1ccc(/C=C2\C=Cc3ccccc32)cc1OC"
"Absorbance","",720541,"6052008","CID","CN(C)c1ccc(/C=C/c2ccnc3ccc(-c4ccccc4)cc23)cc1"
"Absorbance","",720541,"6054974","CID","Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1"
"Absorbance","",720541,"6061423","CID","CCN(CC)c1ccc(/C=C2\CCC(/C=C(\C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1"
"Absorbance","",720541,"6080923","CID","C1=Cc2ccccc2/C1=C\c1cc2c3c(c1)CCCN3CCC2"
"Absorbance","",720541,"6105232","CID","COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC"
"Absorbance","",720541,"6161163","CID","COc1ccc(C2CC(c3ccccc3OC(=O)/C=C/c3ccccc3)=NN2C(C)=O)cc1"
"Absorbance","",720541,"6165561","CID","CN(C)c1ccc(/C=C2\C=Cc3ccccc32)c(Cl)c1"
"Absorbance","",720541,"6179338","CID","Cc1cnc2ccc(I)cc2c1/C=C/c1ccc(N(C)C)cc1"
"Absorbance","",720541,"6237926","CID","O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1"
"Absorbance","",720541,"6272719","CID","O=C1/C(=C\c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1"
"Absorbance","",720541,"6310213","CID","Cc1cc(/C=C2\C=Cc3ccccc32)ccc1N(C)C"
"Absorbance","",720541,"6402388","CID","O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F"
"Absorbance","",720541,"6407879","CID","O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1"
"Absorbance","",720541,"6408753","CID","CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1"
"Absorbance","",720541,"6462907","CID","Clc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1"
"Absorbance","",720541,"6464045","CID","Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1"
"Absorbance","",720541,"6492315","CID","CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F"
"Absorbance","",720541,"6507271","CID","CN(C)c1ccc(/C=C2\C(=O)/C(=C/c3ccc(N(C)C)cc3)c3ccccc32)cc1"
"Absorbance","",720541,"6507277","CID","COc1ccc2c(c1)C=C/C2=C\c1ccc(N(C)C)cc1"
"Absorbance","",720541,"6508601","CID","O=[N+]([O-])c1ccc(/C=C2\C=Cc3ccccc32)cc1"
"Absorbance","",720541,"6517290","CID","CCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O"
"Absorbance","",720541,"6521139","CID","CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1"
"Absorbance","",720541,"6533011","CID","CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2ccco2)SC1=S"
"Absorbance","",720541,"6623759","CID","CC1CCCN(c2ccc3nc4ccccc4c(=O)n3n2)C1"
"Absorbance","",720541,"6623953","CID","c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1"
"Absorbance","",720541,"6851203","CID","Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12"
"Absorbance","",720541,"6861834","CID","CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1"
"Absorbance","",720541,"6878798","CID","COc1ccccc1N1CCN(/N=C/C=C\c2ccccc2[N+](=O)[O-])CC1"
"Absorbance","",720541,"6880364","CID","S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Br)s1"
"Absorbance","",720541,"7179208","CID","O=C(O)CCCCCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O"
"Absorbance","",720541,"7190444","CID","O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1"
"Absorbance","",720541,"7190468","CID","O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1F"
"Absorbance","",720541,"7190532","CID","Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1"
"Absorbance","",720541,"7207375","CID","O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCC1"
"Absorbance","",720541,"7207377","CID","O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1"
"Absorbance","",720541,"7207402","CID","Cc1csc(NC(=O)CSc2ccc(-c3ccccn3)nn2)n1"
"Absorbance","",720541,"7207466","CID","COc1ccccc1CNC(=O)CSc1ccc(-c2ccccn2)nn1"
"Absorbance","",720541,"7217780","CID","COc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1OC"
"Absorbance","",720541,"7259313","CID","COC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1"
"Absorbance","",720541,"7502931","CID","COc1cc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc(OC)c1"
"Absorbance","",720541,"8587502","CID","COc1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1"
"Absorbance","",720541,"8606577","CID","CCOc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1"
"Absorbance","",720541,"9319123","CID","CCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O"
"Absorbance","",720541,"9500339","CID","Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O"
"Absorbance","",720541,"9550941","CID","COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O"
"Absorbance","",720541,"9551786","CID","O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccccc1"
"Absorbance","",720541,"9653716","CID","Cc1cc(/C=N/NC(=O)c2ccccn2)c(C)n1-c1cccc([N+](=O)[O-])c1"
"Absorbance","",720541,"10860295","CID","CNc1ccc2nc3ccccc3[n+](C)c2c1.[O-][Cl+3]([O-])([O-])[O-]"
"Absorbance","",720541,"11948868","CID","CN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.O=C(O)C(=O)O"
"Absorbance","",720541,"12006154","CID","COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC"
"Absorbance","",720541,"15944724","CID","O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(F)cc1"
"Absorbance","",720541,"15945322","CID","CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1"
"Absorbance","",720541,"16002336","CID","Cc1ccccc1Nc1c(-c2ccccn2)nc2ccccn12"
"Absorbance","",720541,"16010332","CID","Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)cc1"
"Absorbance","",720541,"16019295","CID","Cc1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1"
"Absorbance","",720541,"16019299","CID","Cc1cc(C)c(NC(=O)CSc2ccc(-c3ccccn3)nn2)c(C)c1"
"Absorbance","",720541,"16028115","CID","COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1"
"Absorbance","",720541,"16034097","CID","COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1"
"Absorbance","",720541,"16187108","CID","Cc1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O"
"Absorbance","",720541,"16188599","CID","CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21"
"Absorbance","",720541,"16191472","CID","COc1cccc(C(=O)C2CCCN(CC3=Cc4cc(OC)ccc4OC3)C2)c1"
"Absorbance","",720541,"16191927","CID","CCn1ccnc1CNCc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1"
"Absorbance","",720541,"16195582","CID","c1ccc2c(c1)nc(Nc1ccc(N3CCCCC3)cc1)c1nncn12"
"Absorbance","",720541,"16196274","CID","COc1ccc(-c2cc(=NCCC(=O)O)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O"
"Absorbance","",720541,"16297331","CID","COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1"
"Absorbance","",720541,"16312646","CID","CCOc1ccc(NC(=O)COc2cccc3cccnc23)cc1S(=O)(=O)N1CCCC1"
"Absorbance","",720541,"16313297","CID","CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c1"
"Absorbance","",720541,"16456746","CID","Cc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1Cl"
"Absorbance","",720541,"16759544","CID","O=S(=O)(Nc1cccc2cccnc12)c1ccccc1Br"
"Absorbance","",720541,"16759557","CID","O=C(CCCl)Nc1cccc2cccnc12"
"Absorbance","",720541,"16815585","CID","CCCCC(Sc1ccc2nnc(-c3ccccn3)n2n1)C(=O)O"
"Absorbance","",720541,"16833734","CID","COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)o2)c(OC)c1"
"Absorbance","",720541,"17332195","CID","Clc1cccc(-c2ccc(CNCc3ccccn3)o2)c1"
"Absorbance","",720541,"17580858","CID","Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCCC(=O)O)(c5ccccc5)CC4)c(C)c3cc12"
"Absorbance","",720541,"17583470","CID","Cc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)nc1"
"Absorbance","",720541,"17584318","CID","O=C(Nc1ccc(F)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1"
"Absorbance","",720541,"17588887","CID","COc1ccc2c(c1)c1nnc(SC(C)C)nc1n2C"
"Absorbance","",720541,"18561030","CID","O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1C(F)(F)F"
"Absorbance","",720541,"20888919","CID","O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1"
"Absorbance","",720541,"20926897","CID","COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1Cl"
"Absorbance","",720541,"22581373","CID","O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1"
"Absorbance","",720541,"24687435","CID","CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1"
"Absorbance","",720541,"24747007","CID","COc1cc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2cc1OC"
"Absorbance","",720541,"24747640","CID","COc1cc(OC)c(OC)cc1CCC(C)NCCC(c1ccccc1)c1ccccc1"
"Absorbance","",720541,"24762068","CID","CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1"
"Absorbance","",720541,"24793992","CID","CCOC(=O)c1[nH]c2ccc(C(=O)OC)cc2c1C(=O)OCC"
"Absorbance","",720541,"24906363","CID","COc1cccc2c1C(=O)/C(=C/c1ccc(N(C)C)cc1)C2"
"Absorbance","",720541,"25162618","CID","O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2ccccc2O)CC1"
"Absorbance","",720541,"25163771","CID","CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC"
"Absorbance","",720541,"44144108","CID","COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1"
"Absorbance","",720541,"44820557","CID","S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cn1"
"Absorbance","",720541,"45479889","CID","Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1.[O-][Cl+3]([O-])([O-])O"
"Absorbance","",720541,"46173694","CID","CN(C)c1ccc(/C=C2\C=Cc3cc(N)ccc32)cc1"
"Absorbance","",720541,"46944025","CID","COc1cc(CNC(=O)Nc2nc(C(N)c3ccccc3)cs2)cc(OC)c1OC"
"Absorbance","",720541,"51360565","CID","Cn1ccc2c(N3CCCC3)cc3c(c21)C1CCC3C1"
"Absorbance","",720541,"53315150","CID","CN(C)c1ccc(/C=C2\c3ccccc3-c3ccc(N(C)C)cc32)cc1"
"Absorbance","",720541,"53315160","CID","C/C(=C1/C=Nc2ccccc21)c1ccc(N(C)C)cc1"
"Absorbance","",720541,"53315161","CID","CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1N"
"Absorbance","",720541,"53315173","CID","CN(C)C1=C2C=CC=CC2/C(=C2/C=Cc3ccccc32)C=C1"
"Absorbance","",720541,"53315176","CID","CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1[N+](=O)[O-]"
"Absorbance","",720541,"53315183","CID","Cc1ccc2c(/C=C/c3ccc(N(C)C)cc3)c(C)cnc2c1"
"Absorbance","",720541,"53315278","CID","CN(C)c1ccc(/C=C2\C(Cl)=Cc3ccccc32)cc1"
"Absorbance","",720541,"53315279","CID","CC1=C/C(=C\c2ccc(N(C)C)cc2)c2ccccc21"
"Absorbance","",720541,"53315412","CID","COc1cc(/C=C2/C=Cc3ccccc32)ccc1N(C)C"
"Absorbance","",720541,"53315471","CID","C[n+]1ccc(/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21"
"Absorbance","",720541,"53315502","CID","C[N+](C)(CCCCCI)c1ccc(/C=C/c2nc3ccccc3s2)cc1"
"Absorbance","",720541,"53315532","CID","COc1cc(N(C)C)ccc1/C=C1\C=Cc2ccccc21"
"Absorbance","",720541,"53315549","CID","CN(C)c1ccc(C2C=Cc3ccccc32)c2ccccc12"
"Absorbance","",720541,"53315605","CID","CCN(CC)c1ccc(/C=C/c2c(C)cnc3ccc(C)cc23)cc1"
"Absorbance","",720541,"53382804","CID","O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1"
"Absorbance","",720541,"54688584","CID","COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4cccc(F)c4)cc3[nH]c2=O)cc1"
"Absorbance","",720541,"54691676","CID","Cc1csc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)n1"
"Absorbance","",720541,"54716022","CID","COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4F)cc3[nH]c2=O)cc1"
"Absorbance","",720541,"135400129","CID","Nc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O"
"Absorbance","",720541,"135400158","CID","CC(C)Cc1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2"
"Absorbance","",720541,"135401390","CID","COc1cccc(C=NCC(C)N=Cc2cccc(OC)c2O)c1O"
"Absorbance","",720541,"135403797","CID","O=c1c(O)cccc2cc(O)c(O)c(O)c12"
"Absorbance","",720541,"135408784","CID","Nc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1"
"Absorbance","",720541,"135414609","CID","CCc1c(C)nc(Nc2nc(C)c3ccc(OC)cc3n2)[nH]c1=O"
"Absorbance","",720541,"135414651","CID","C/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1"
"Absorbance","",720541,"135422692","CID","Cc1cc(O)cc(O)c1/C=N/NC(=O)c1ccc2c(c1)OCCO2"
"Absorbance","",720541,"135425034","CID","CCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1"
"Absorbance","",720541,"135433216","CID","CCCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1"
"Absorbance","",720541,"135457059","CID","O=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)[nH]1"
"Absorbance","",720541,"135460450","CID","Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O"
"Absorbance","",720541,"135476836","CID","COc1cccc(/C=N/N2C(=O)CSC2=S)c1O"
"Absorbance","",720541,"135477509","CID","O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1"
"Absorbance","",720541,"135501733","CID","Cc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1"
"Absorbance","",720541,"135509705","CID","CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S2)cc1"
"Absorbance","",720541,"135544641","CID","O=C(NCCCNC1CCCCC1)c1ccc(/C=N/O)nc1"
"Absorbance","",720541,"136153107","CID","Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/C=C/c3ccccc3)c(O)c12"
"Absorbance","",1159604,"117077023","CID","C=CCOCCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(OC)cc2C1"
"Absorbance","",1159604,"117077607","CID","COc1cccc(CNC(=O)c2c(C)nc3ccc(-c4ccc5nc(C)c(C(=O)NCc6cccc(OC)c6)n5c4)cn23)c1"
"Absorbance","",1159604,"117079834","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117080611","CID","COc1cc2nc(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117080767","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC"
"Absorbance","",1159604,"117081696","CID","CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccc(N4CCOCC4)cc3)nc21"
"Absorbance","",1159604,"117082319","CID","c1ccc(CN2CCC(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc4c3ncn4-c3ccsc3)CC2)cc1"
"Absorbance","",1159604,"117083143","CID","COc1cc2nc(Nc3ccc4ncccc4c3)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC"
"Absorbance","",1159604,"117083305","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117083581","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc(OCCN4CCCCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117083691","CID","COc1cc(Nc2ccnc(Nc3cccc(N(C)C)c3)n2)cc(OC)c1OC"
"Absorbance","",1159604,"117083739","CID","Cc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc(N(C)C)c2)n1"
"Absorbance","",1159604,"117084072","CID","COc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1"
"Absorbance","",1159604,"117084342","CID","Cc1cc(NCCOc2ccccc2)nc(Nc2cccc(N(C)C)c2)n1"
"Absorbance","",1159604,"117084481","CID","COc1cc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117084526","CID","Cc1cc(NCCc2ccc(O)cc2)nc(Nc2cccc(N(C)C)c2)n1"
"Absorbance","",1159604,"117084539","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccc4c(c3)OCO4)c2cc1OC"
"Absorbance","",1159604,"117085207","CID","Cc1cc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccccc2)n1"
"Absorbance","",1159604,"117085351","CID","Cc1cc(Nc2ccc(N3CCOCC3)cc2)nc(N2CCc3ccccc3C2)n1"
"Absorbance","",1159604,"117085413","CID","COc1cc2nc(Nc3ccncc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117085431","CID","FC(F)(F)c1cccc(CNc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1"
"Absorbance","",1159604,"117086086","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC"
"Absorbance","",1159604,"117086403","CID","Cc1cc(Nc2ccc(N3CCOCC3)cc2)nc(NCc2ccc3c(c2)OCO3)n1"
"Absorbance","",1159604,"117086520","CID","COc1ccc(CCNc2cc(C)nc(Nc3cccc(N(C)C)c3)n2)cc1"
"Absorbance","",1159604,"117086607","CID","Cc1cc(Nc2ccc(N3CCOCC3)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1"
"Absorbance","",1159604,"117086627","CID","Cc1cc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N3CCOCC3)cc2)n1"
"Absorbance","",1159604,"117086760","CID","Cc1cc(Nc2ccc(N3CCOCC3)cc2)nc(N2CCN(c3ccccn3)CC2)n1"
"Absorbance","",1159604,"117086891","CID","Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(C(F)(F)F)c1"
"Absorbance","",1159604,"117087000","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4c(c3)OCO4)c2cc1OC"
"Absorbance","",1159604,"117087145","CID","COc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccsc2)cc1"
"Absorbance","",1159604,"117087253","CID","c1ccc(CN2CCC(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc4c3ncn4C3CCCCC3)CC2)cc1"
"Absorbance","",1159604,"117087503","CID","c1ccc(CN2CCC(Nc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4c3ncn4C3CCCCC3)CC2)cc1"
"Absorbance","",1159604,"117087978","CID","c1ccc(OCCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCCC2)cc1"
"Absorbance","",1159604,"117088512","CID","CCN(CC)c1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccc(-n3ccnc3)cc2)n1"
"Absorbance","",1159604,"117088646","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC"
"Absorbance","",1159604,"117089220","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCOc3ccccc3)c2cc1OC"
"Absorbance","",1159604,"117089819","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(NCCOc3ccccc3)c2cc1OC"
"Absorbance","",1159604,"117090776","CID","COc1ccc(CCNc2nc(Nc3cccc(N(C)C)c3)nc3cc(OC)c(OC)cc23)cc1"
"Absorbance","",1159604,"117090986","CID","COc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3cc(OC)c(OC)cc23)cc1"
"Absorbance","",1159604,"117091095","CID","CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)nc21"
"Absorbance","",1159604,"117091186","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(NC3CC3)c2cc1OC"
"Absorbance","",1159604,"117091246","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC"
"Absorbance","",1159604,"117091326","CID","Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc(Nc2cccc(N(C)C)c2)n1"
"Absorbance","",1159604,"117091355","CID","COc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccccc3)c2cc1OC"
"Absorbance","",1159604,"117091404","CID","COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccccc3)c2cc1OC"
"Absorbance","",1159604,"117091434","CID","CC(C)n1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(N4CCOCC4)cc3)nc21"
"Absorbance","",1159604,"117091610","CID","CCNc1nc(Nc2ccc(N3CCOCC3)cc2)c2cc(OC)c(OC)cc2n1"
"Absorbance","",1159604,"117091641","CID","CC(C)n1c(Nc2cccc(N(C)C)c2)nc2c(Nc3ccc(N4CCOCC4)cc3)ncnc21"
"Absorbance","",1159604,"117091937","CID","COc1cc2nc(Nc3nc4ccccc4n3C)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC"
"Absorbance","",1159604,"117092922","CID","COc1cc2nc(Nc3ccccc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",1159604,"117092954","CID","COc1cc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC"
"Absorbance","",504689,"11102","CID","CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1"
"Absorbance","",504689,"65558","CID","O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1"
"Absorbance","",504689,"165308","CID","O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1"
"Absorbance","",504689,"616267","CID","COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC"
"Absorbance","",504689,"644274","CID","Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1"
"Absorbance","",504689,"652912","CID","COc1cccc2c1NC(C(=O)O)C1CC=CC21"
"Absorbance","",504689,"854635","CID","c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1"
"Absorbance","",504689,"1833641","CID","CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1"
"Absorbance","",504689,"1837712","CID","CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1"
"Absorbance","",504689,"1838764","CID","CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1"
"Absorbance","",504689,"2080746","CID","CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O"
"Absorbance","",504689,"2827177","CID","O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1"
"Absorbance","",504689,"5430631","CID","COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Cl)cc1Br"
"Absorbance","",504689,"5702238","CID","Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1"
"Absorbance","",504689,"5719375","CID","CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21"
"Absorbance","",504689,"5773323","CID","Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1"
"Absorbance","",504689,"6603748","CID","N#CSc1ccc2oc(C3=NCCN3)cc2c1"
"Absorbance","",504689,"9586497","CID","NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1"
"Absorbance","",504689,"9594974","CID","COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1"
"Absorbance","",504689,"9594976","CID","COc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)c(OC)c1"
"Absorbance","",504689,"16196440","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1"
"Absorbance","",504689,"16196578","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1"
"Absorbance","",504689,"16239425","CID","NC(N)=N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1"
"Absorbance","",504689,"16240138","CID","NC(N)=N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1"
"Absorbance","",504689,"16472035","CID","c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1"
"Absorbance","",504689,"16682517","CID","CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1"
"Absorbance","",504689,"16746136","CID","CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1"
"Absorbance","",504689,"18567276","CID","COc1ccnc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C"
"Absorbance","",504689,"18593578","CID","CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21"
"Absorbance","",504689,"18968508","CID","CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC"
"Absorbance","",504689,"22332182","CID","Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5[nH]4)n3)[nH]c2c1"
"Absorbance","",504689,"24746791","CID","CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21"
"Absorbance","",504689,"24747653","CID","CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21"
"Absorbance","",504689,"24747725","CID","CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21"
"Absorbance","",504689,"24747730","CID","CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21"
"Absorbance","",504689,"24762072","CID","COc1cc2nc(Nc3ccc(C)c(Cl)c3)nc(N)c2cc1OC"
"Absorbance","",504689,"24892212","CID","COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12"
"Absorbance","",504689,"24978563","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"24978566","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"24978568","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"24978573","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"24978595","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1"
"Absorbance","",504689,"24978599","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1"
"Absorbance","",504689,"24981563","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"24983076","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1"
"Absorbance","",504689,"24983198","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1"
"Absorbance","",504689,"24983199","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1"
"Absorbance","",504689,"25162994","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1"
"Absorbance","",504689,"25162995","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)n1"
"Absorbance","",504689,"25162997","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1"
"Absorbance","",504689,"25163000","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1"
"Absorbance","",504689,"25163007","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1"
"Absorbance","",504689,"25163023","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1"
"Absorbance","",504689,"25163050","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1"
"Absorbance","",504689,"42628596","CID","C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)n1"
"Absorbance","",504689,"44142411","CID","CN1CCN(c2cc(-c3cc(O)c4ncccc4c3)ccn2)CC1"
"Absorbance","",504689,"44143204","CID","O=C(c1ccc(-c2cc(O)c3ncccc3c2)cc1)N1CCNCC1"
"Absorbance","",504689,"44143208","CID","CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1"
"Absorbance","",504689,"54676677","CID","CCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21"
"Absorbance","",1857,"3825","CID","CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1"
"Absorbance","",1857,"74083","CID","O=C(O)c1cccc2c1C(=O)c1ccccc1-2"
"Absorbance","",1857,"78723","CID","O=C(O)c1ccccc1C(=O)c1cccc2ccccc12"
"Absorbance","",1857,"224665","CID","NC(=O)SCC(=O)Nc1ccccc1C(=O)O"
"Absorbance","",1857,"279160","CID","O=P(O)(O)c1ccccc1OCc1ccccc1"
"Absorbance","",1857,"291752","CID","CCOC(=O)c1[nH]c(C(=O)O)c(CCC(=O)OC)c1C"
"Absorbance","",1857,"302501","CID","O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1"
"Absorbance","",1857,"417125","CID","Oc1[nH]c2ccccc2c1C=Nc1ccccc1"
"Absorbance","",1857,"644804","CID","COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1"
"Absorbance","",1857,"645288","CID","O=C(O)c1cc2ccc3ccccc3c2[nH]1"
"Absorbance","",1857,"648566","CID","CC(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1857,"648765","CID","CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1"
"Absorbance","",1857,"654026","CID","CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1"
"Absorbance","",1857,"655628","CID","COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1857,"657859","CID","C=C(c1cccc2ccccc12)P(=O)(O)O"
"Absorbance","",1857,"660017","CID","S=c1[nH]nc(-c2ccco2)n1C1CCCCC1"
"Absorbance","",1857,"660524","CID","S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1"
"Absorbance","",1857,"660619","CID","S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1"
"Absorbance","",1857,"660693","CID","CCCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2"
"Absorbance","",1857,"660813","CID","S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12"
"Absorbance","",1857,"661669","CID","COc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC"
"Absorbance","",1857,"662306","CID","COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC"
"Absorbance","",1857,"664602","CID","O=C(O)C1Sc2[nH]c(=O)sc2C2c3cc(Cl)ccc3OC(=O)C12"
"Absorbance","",1857,"695270","CID","Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2-c2nn[nH]n2)n1"
"Absorbance","",1857,"695345","CID","S=c1[nH]nc(-c2cccnc2)n1C1CCCCC1"
"Absorbance","",1857,"695551","CID","Oc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1"
"Absorbance","",1857,"724058","CID","O=C(O)C(NC(=O)c1ccccc1)=C(Cl)Cl"
"Absorbance","",1857,"746519","CID","O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1"
"Absorbance","",1857,"749059","CID","Cc1ccc(-c2cn3c(=S)[nH]nc3s2)cc1"
"Absorbance","",1857,"750688","CID","Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1"
"Absorbance","",1857,"752419","CID","CC(C)Cn1c(-c2ccccc2F)n[nH]c1=S"
"Absorbance","",1857,"752826","CID","Cc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1"
"Absorbance","",1857,"752855","CID","Cc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1"
"Absorbance","",1857,"752859","CID","Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)n1"
"Absorbance","",1857,"755506","CID","O=C(O)c1ccccc1C(=O)c1cc(F)ccc1F"
"Absorbance","",1857,"764374","CID","Cc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-]"
"Absorbance","",1857,"767260","CID","C=C(C)Cn1c(-c2cccs2)n[nH]c1=S"
"Absorbance","",1857,"803041","CID","Cc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1"
"Absorbance","",1857,"822882","CID","Cc1n[nH]c(=S)n1-c1cccc(Cl)c1"
"Absorbance","",1857,"829349","CID","Cc1cccc(-n2c(C)n[nH]c2=S)c1C"
"Absorbance","",1857,"841627","CID","Cc1ccccc1-n1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1857,"843761","CID","CC(C)Cn1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1857,"843893","CID","Cc1ccsc1-c1n[nH]c(=S)n1CC(C)C"
"Absorbance","",1857,"844228","CID","CC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1"
"Absorbance","",1857,"855142","CID","CCCn1c(C(C)C)n[nH]c1=S"
"Absorbance","",1857,"863498","CID","Cn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3"
"Absorbance","",1857,"863515","CID","COc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S"
"Absorbance","",1857,"864561","CID","COc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1"
"Absorbance","",1857,"878953","CID","CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)cc12"
"Absorbance","",1857,"890597","CID","O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1"
"Absorbance","",1857,"891188","CID","O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccco1"
"Absorbance","",1857,"899068","CID","CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3"
"Absorbance","",1857,"902207","CID","Cc1oc2ccc(Br)cc2c(=O)c1-c1nn[nH]n1"
"Absorbance","",1857,"920396","CID","CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O"
"Absorbance","",1857,"934665","CID","Cc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1"
"Absorbance","",1857,"944813","CID","O=C(O)c1ncsc1-c1ccccc1"
"Absorbance","",1857,"945654","CID","CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1"
"Absorbance","",1857,"973894","CID","COc1ccccc1-n1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1857,"998503","CID","COc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1"
"Absorbance","",1857,"998799","CID","Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]"
"Absorbance","",1857,"998946","CID","Cc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1"
"Absorbance","",1857,"1043976","CID","COc1ccc2c(c1)c(=O)c(C(=O)O)c(-c1ccc3c(c1)OCO3)n2C"
"Absorbance","",1857,"1312855","CID","Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3"
"Absorbance","",1857,"1384449","CID","Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1"
"Absorbance","",1857,"1418929","CID","O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O"
"Absorbance","",1857,"1427313","CID","COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1"
"Absorbance","",1857,"1437874","CID","CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1"
"Absorbance","",1857,"1448423","CID","COc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1"
"Absorbance","",1857,"1470434","CID","O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CCCC1"
"Absorbance","",1857,"1472062","CID","O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2"
"Absorbance","",1857,"1472063","CID","Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1"
"Absorbance","",1857,"1473302","CID","O=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1"
"Absorbance","",1857,"1474515","CID","S=c1[nH]nc(-c2ccc3ncccc3c2)n1-c1ccc2c(c1)OCCO2"
"Absorbance","",1857,"1481298","CID","CCn1c(-c2nn(-c3ccccc3)ccc2=O)n[nH]c1=S"
"Absorbance","",1857,"1481299","CID","CCn1c(-c2nn(-c3ccc(C)cc3)ccc2=O)n[nH]c1=S"
"Absorbance","",1857,"1482495","CID","Cn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S"
"Absorbance","",1857,"1482496","CID","Cc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1"
"Absorbance","",1857,"1482500","CID","Cn1c(-c2sccc2OCc2ccc(Cl)cc2Cl)n[nH]c1=S"
"Absorbance","",1857,"1482515","CID","Cn1c(-c2sccc2OCc2cccc(C(F)(F)F)c2)n[nH]c1=S"
"Absorbance","",1857,"1483473","CID","CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1"
"Absorbance","",1857,"1485807","CID","Cn1cc(-c2ccccc2C(=O)O)c(=O)c2cc(Cl)ccc21"
"Absorbance","",1857,"1547995","CID","O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O"
"Absorbance","",1857,"1548422","CID","COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2c1"
"Absorbance","",1857,"1625680","CID","Cc1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n[nH]1"
"Absorbance","",1857,"1627636","CID","NNC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1"
"Absorbance","",1857,"1767864","CID","CCCCn1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1857,"1768039","CID","CCCCn1c(-c2ccoc2C)n[nH]c1=S"
"Absorbance","",1857,"1768080","CID","CCCCn1c(-c2sccc2C)n[nH]c1=S"
"Absorbance","",1857,"1769642","CID","Cc1cc(OCC(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3"
"Absorbance","",1857,"1783558","CID","O=C1CCCC/C1=C/Nc1cccc(C(F)(F)F)c1"
"Absorbance","",1857,"1824509","CID","OCCCc1n[nH]c(=S)n1-c1ccccc1"
"Absorbance","",1857,"1835925","CID","COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1OC"
"Absorbance","",1857,"1839212","CID","S=c1[nH]nc(-c2ccn[nH]2)n1-c1ccccc1Cl"
"Absorbance","",1857,"1843069","CID","Oc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c(O)c1"
"Absorbance","",1857,"1867009","CID","O=C(COc1ccccc1Cl)NC(=S)Nc1ccccc1N1CCCC1"
"Absorbance","",1857,"1867015","CID","Oc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1"
"Absorbance","",1857,"1868051","CID","CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3"
"Absorbance","",1857,"1901715","CID","Cc1c(N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)c(=O)n(-c2ccccc2)n1C"
"Absorbance","",1857,"1952606","CID","COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1"
"Absorbance","",1857,"2055738","CID","C=CCn1c(C2CC2)n[nH]c1=S"
"Absorbance","",1857,"2056018","CID","Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1"
"Absorbance","",1857,"2122975","CID","O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1"
"Absorbance","",1857,"2208886","CID","CC(C)(C)c1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1"
"Absorbance","",1857,"2215497","CID","C=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S"
"Absorbance","",1857,"2219373","CID","CCCCn1c(-c2cccnc2)n[nH]c1=S"
"Absorbance","",1857,"2229949","CID","O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3"
"Absorbance","",1857,"2237961","CID","Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1"
"Absorbance","",1857,"2360761","CID","COc1ccc2c(C)cc3n[nH]c(=S)n3c2c1"
"Absorbance","",1857,"2366372","CID","CCCCCCn1c(-c2cccs2)n[nH]c1=S"
"Absorbance","",1857,"2383141","CID","S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1"
"Absorbance","",1857,"2383729","CID","Cc1ccc(-c2csc3n[nH]c(=S)n23)cc1"
"Absorbance","",1857,"2398093","CID","COc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1"
"Absorbance","",1857,"2415319","CID","O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3"
"Absorbance","",1857,"2443264","CID","Nc1cccc2c1C(=O)N(Cc1nnc(-c3ccccc3Br)o1)C2=O"
"Absorbance","",1857,"2470561","CID","S=c1[nH]nc(C2CC2)n1Cc1ccco1"
"Absorbance","",1857,"2478591","CID","S=c1[nH]nc(C2CC2)n1Cc1ccccc1"
"Absorbance","",1857,"2496761","CID","Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1"
"Absorbance","",1857,"2561818","CID","O=C(O)/C=C/c1nnc2c3ccccc3cnn12"
"Absorbance","",1857,"2729826","CID","O=C1C(=O)N(O)C2CCCCC2N1O"
"Absorbance","",1857,"2770869","CID","CC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C"
"Absorbance","",1857,"2802177","CID","O=C(O)C(C(=O)O)=C1C2CC3CC(C2)CC1C3"
"Absorbance","",1857,"2813041","CID","COc1cc2c(cc1OC)C(C)N(C(=O)c1nccnc1C(=O)O)CC2"
"Absorbance","",1857,"2816425","CID","S=c1[nH]nc(-c2cccs2)n1C1CCCCC1"
"Absorbance","",1857,"2823665","CID","COCC(C)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1"
"Absorbance","",1857,"2829879","CID","O=[N+]([O-])c1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1"
"Absorbance","",1857,"2836605","CID","O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12"
"Absorbance","",1857,"2842220","CID","CC12CCCCC1N(O)C(=O)C(=O)N2O"
"Absorbance","",1857,"2878774","CID","O=C(O)C(c1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O"
"Absorbance","",1857,"2892437","CID","CC1CC(C)CN(c2ccc([N+](=O)[O-])cc2-c2nn[nH]n2)C1"
"Absorbance","",1857,"2898516","CID","CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1"
"Absorbance","",1857,"2906489","CID","S=c1[nH]nc(-c2ccccc2)n1C1C=CCCC1"
"Absorbance","",1857,"2908110","CID","O=C(NC(=S)NCC1CCCO1)c1ccccc1Br"
"Absorbance","",1857,"2946682","CID","Fc1ccccc1-c1n[nH]c(=S)n1CC1CCCO1"
"Absorbance","",1857,"2951249","CID","COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1"
"Absorbance","",1857,"2951255","CID","O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1cccs1"
"Absorbance","",1857,"2952565","CID","O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1"
"Absorbance","",1857,"2981009","CID","S=c1[nH]nc(-c2ccccc2)n1CC1CCCO1"
"Absorbance","",1857,"2981931","CID","CCN1CCN(CC(=O)n2c3c(c4ccccc42)CC(C)CC3)CC1"
"Absorbance","",1857,"2985091","CID","COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1"
"Absorbance","",1857,"2998057","CID","Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O"
"Absorbance","",1857,"2998168","CID","Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)o3)nc2n1"
"Absorbance","",1857,"2998665","CID","O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1"
"Absorbance","",1857,"2999116","CID","CCOC(=O)N=S(N)(=O)c1ccc(Cl)cc1"
"Absorbance","",1857,"2999456","CID","CCOC(=O)N=S(N)(=O)c1ccccc1"
"Absorbance","",1857,"2999948","CID","Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N"
"Absorbance","",1857,"3153481","CID","Cc1ccc(C2=NN(C(=O)C3CCCO3)C(c3ccco3)C2)cc1"
"Absorbance","",1857,"3164038","CID","CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1"
"Absorbance","",1857,"3220527","CID","CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1857,"3220530","CID","CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1857,"3228302","CID","CCCc1n[nH]c(=S)n1Cc1ccco1"
"Absorbance","",1857,"3238188","CID","Cc1ccccc1C(=O)c1cccn1CC(=O)O"
"Absorbance","",1857,"3239187","CID","Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1"
"Absorbance","",1857,"3239785","CID","O=C(O)Cn1cccc1C(=O)c1ccccc1"
"Absorbance","",1857,"3242434","CID","CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1"
"Absorbance","",1857,"3244426","CID","CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O"
"Absorbance","",1857,"3245548","CID","O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O"
"Absorbance","",1857,"3248551","CID","O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1"
"Absorbance","",1857,"3262924","CID","CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3"
"Absorbance","",1857,"3268147","CID","O=C(CSc1ncn[nH]1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1"
"Absorbance","",1857,"3323022","CID","CC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1"
"Absorbance","",1857,"3331652","CID","CCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S"
"Absorbance","",1857,"3427057","CID","CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O"
"Absorbance","",1857,"3430261","CID","Cc1ccsc1-c1n[nH]c(=S)n1C1CCCCC1"
"Absorbance","",1857,"3452092","CID","CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1"
"Absorbance","",1857,"3546573","CID","CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1857,"3565281","CID","O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O"
"Absorbance","",1857,"3587816","CID","Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3"
"Absorbance","",1857,"3623360","CID","O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1"
"Absorbance","",1857,"3647024","CID","COc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1"
"Absorbance","",1857,"3652754","CID","Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3"
"Absorbance","",1857,"3693818","CID","O=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1"
"Absorbance","",1857,"3725529","CID","CCCCc1n[nH]c(=S)n1Cc1ccc(Cl)cc1"
"Absorbance","",1857,"3725576","CID","CCCCc1n[nH]c(=S)n1Cc1ccc(C)cc1"
"Absorbance","",1857,"3729854","CID","S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2c(c1)OCCO2"
"Absorbance","",1857,"3771607","CID","CC1CCCCC1n1c(-c2cccnc2)n[nH]c1=S"
"Absorbance","",1857,"3820260","CID","Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1"
"Absorbance","",1857,"3938248","CID","Nc1nc(=S)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1"
"Absorbance","",1857,"4075803","CID","CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1"
"Absorbance","",1857,"4077979","CID","CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CNCCN(C)C)cc12"
"Absorbance","",1857,"4087141","CID","O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1"
"Absorbance","",1857,"4151261","CID","Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)nn1C"
"Absorbance","",1857,"4187843","CID","O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Cl"
"Absorbance","",1857,"4302597","CID","Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C"
"Absorbance","",1857,"4387167","CID","CCC(c1n[nH]c(=S)n1-c1ccccc1)N(C)C"
"Absorbance","",1857,"4766021","CID","CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1"
"Absorbance","",1857,"4841384","CID","CN(C)CCNS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1"
"Absorbance","",1857,"4860066","CID","O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2"
"Absorbance","",1857,"4870494","CID","O=c1[nH]c2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2"
"Absorbance","",1857,"4886931","CID","S=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2"
"Absorbance","",1857,"5050469","CID","CCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S"
"Absorbance","",1857,"5091579","CID","O=P(O)(O)Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1"
"Absorbance","",1857,"5166959","CID","O=C(C1CCCO1)N1N=C(c2ccc(Br)cc2)CC1c1ccco1"
"Absorbance","",1857,"5170677","CID","Cn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1"
"Absorbance","",1857,"5332075","CID","C[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1"
"Absorbance","",1857,"5336159","CID","Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)O)cc2)cc1"
"Absorbance","",1857,"5389246","CID","COc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1"
"Absorbance","",1857,"5389251","CID","COc1ccc(OC)c(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1"
"Absorbance","",1857,"5389282","CID","COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1"
"Absorbance","",1857,"5389373","CID","O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1"
"Absorbance","",1857,"5389446","CID","O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccccc1"
"Absorbance","",1857,"5529247","CID","CCN=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1CC"
"Absorbance","",1857,"5636759","CID","CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1"
"Absorbance","",1857,"5754840","CID","O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]"
"Absorbance","",1857,"5811072","CID","O=C1C(=O)N(c2nccs2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2"
"Absorbance","",1857,"5860199","CID","Cc1ccc(Cl)cc1N/C=C1\CCCC1=O"
"Absorbance","",1857,"6010066","CID","O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1ccccc1F"
"Absorbance","",1857,"6010071","CID","O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1ccccc1F"
"Absorbance","",1857,"6014154","CID","O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1"
"Absorbance","",1857,"6023195","CID","COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)cc1OC"
"Absorbance","",1857,"6070887","CID","CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2nc(CC(=O)N3CCOCC3)sc2nc1=O"
"Absorbance","",1857,"6081455","CID","COc1cccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1OC"
"Absorbance","",1857,"6227326","CID","O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S"
"Absorbance","",1857,"6236321","CID","O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1"
"Absorbance","",1857,"6237804","CID","O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1"
"Absorbance","",1857,"6264791","CID","COc1cccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCCC4)cc3NC2=O)c1"
"Absorbance","",1857,"6484630","CID","C=CCn1c(-c2ccccc2OCC)n[nH]c1=S"
"Absorbance","",1857,"6492818","CID","O=C(CSc1cn[nH]n1)Nc1ccccc1C(=O)O"
"Absorbance","",1857,"6502653","CID","O=Cc1c(NCc2ccc(Cl)cc2)c2ccccc2[nH]c1=O"
"Absorbance","",1857,"6504188","CID","Cc1ccc(CNc2c(C=O)c(=O)[nH]c3ccccc23)cc1"
"Absorbance","",1857,"6569026","CID","Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O"
"Absorbance","",1857,"6569385","CID","CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12"
"Absorbance","",1857,"6569514","CID","Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1"
"Absorbance","",1857,"6569556","CID","CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@@H]3C(=O)O)c12"
"Absorbance","",1857,"6569645","CID","CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12"
"Absorbance","",1857,"6569799","CID","Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3"
"Absorbance","",1857,"6602969","CID","COC(=O)c1ccc(-c2ccc(C(=O)N3CCCN(C)CC3)cc2)cc1"
"Absorbance","",1857,"6858349","CID","CC(=C/c1ccccc1)/C=N/n1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1857,"6859377","CID","O=C(O)c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S"
"Absorbance","",1857,"6860017","CID","CC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S"
"Absorbance","",1857,"6861279","CID","O=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S"
"Absorbance","",1857,"6863578","CID","CC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S"
"Absorbance","",1857,"6863594","CID","CCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1"
"Absorbance","",1857,"6881403","CID","O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S"
"Absorbance","",1857,"6881583","CID","CC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1"
"Absorbance","",1857,"6882903","CID","COc1cc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc(OC)c1OC"
"Absorbance","",1857,"6905027","CID","CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1"
"Absorbance","",1857,"7190957","CID","O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1"
"Absorbance","",1857,"7190975","CID","Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1"
"Absorbance","",1857,"7191297","CID","O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1"
"Absorbance","",1857,"7852898","CID","COc1ccccc1C(=O)COC(=O)/C=C/c1ccccc1"
"Absorbance","",1857,"8016217","CID","Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3"
"Absorbance","",1857,"8016786","CID","CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"8481773","CID","Cc1cccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1"
"Absorbance","",1857,"8481799","CID","COc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1"
"Absorbance","",1857,"8481811","CID","COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1"
"Absorbance","",1857,"8481902","CID","O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccco1"
"Absorbance","",1857,"8482110","CID","O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCc1ccco1"
"Absorbance","",1857,"8483299","CID","O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1Cl"
"Absorbance","",1857,"9117452","CID","O=C(O)C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2ccccc2s1"
"Absorbance","",1857,"9585545","CID","C[n+]1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1"
"Absorbance","",1857,"9606483","CID","CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(c2ccccc2)c2ccccc2)c1"
"Absorbance","",1857,"9634160","CID","COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C"
"Absorbance","",1857,"9636377","CID","COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1"
"Absorbance","",1857,"9643280","CID","CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1"
"Absorbance","",1857,"9645220","CID","CC(/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1"
"Absorbance","",1857,"9667346","CID","O=[N+]([O-])c1ccc(N2CCCC2)cc1N/N=C1\CN2CCC1CC2"
"Absorbance","",1857,"9690684","CID","O=[N+]([O-])c1ccccc1/C=N/n1c(C(F)(F)F)n[nH]c1=S"
"Absorbance","",1857,"11834391","CID","Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2NC(=O)c2cccs2)cc1"
"Absorbance","",1857,"11834392","CID","COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2NC(=O)c2cccs2)cc1"
"Absorbance","",1857,"11920923","CID","Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"16187921","CID","Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)[nH]c(=O)n2)n1"
"Absorbance","",1857,"16405902","CID","CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O"
"Absorbance","",1857,"16406199","CID","Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"16406618","CID","CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"16406742","CID","CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"16406775","CID","CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O"
"Absorbance","",1857,"16406859","CID","CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CSC)C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1857,"16406876","CID","Cc1c(C)c2c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3"
"Absorbance","",1857,"16406937","CID","Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3"
"Absorbance","",1857,"17575633","CID","CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1"
"Absorbance","",1857,"18561114","CID","O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1"
"Absorbance","",1857,"24747651","CID","CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(OP(=O)([O-])O)cc1C)c1ccccc1C(=O)[O-]"
"Absorbance","",1857,"24789620","CID","Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)c1"
"Absorbance","",1857,"24792848","CID","CCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(OC)c(OC)c2)S3)CC1"
"Absorbance","",1857,"24792850","CID","O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1ccccc1"
"Absorbance","",1857,"24793641","CID","O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1"
"Absorbance","",1857,"24892229","CID","O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC1CCCC1"
"Absorbance","",1857,"24892232","CID","O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCC1CCCO1"
"Absorbance","",1857,"24892371","CID","O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1"
"Absorbance","",1857,"24892372","CID","O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1"
"Absorbance","",1857,"24892373","CID","O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCC1CCCO1"
"Absorbance","",1857,"24892569","CID","O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1"
"Absorbance","",1857,"24892667","CID","COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1"
"Absorbance","",1857,"44601849","CID","O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1"
"Absorbance","",1857,"45105904","CID","O=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1"
"Absorbance","",1857,"56642947","CID","O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1"
"Absorbance","",1857,"135402200","CID","O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2ccccc12"
"Absorbance","",1857,"135444051","CID","Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br"
"Absorbance","",1857,"135536433","CID","Cc1c(Br)c(O)c(Br)c(O)c1/C=N/n1c(-c2ccccc2)n[nH]c1=S"
"Absorbance","",1857,"135536561","CID","Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br"
"Absorbance","",1926,"78723","CID","O=C(O)c1ccccc1C(=O)c1cccc2ccccc12"
"Absorbance","",1926,"224665","CID","NC(=O)SCC(=O)Nc1ccccc1C(=O)O"
"Absorbance","",1926,"279160","CID","O=P(O)(O)c1ccccc1OCc1ccccc1"
"Absorbance","",1926,"291752","CID","CCOC(=O)c1[nH]c(C(=O)O)c(CCC(=O)OC)c1C"
"Absorbance","",1926,"302501","CID","O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1"
"Absorbance","",1926,"648765","CID","CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1"
"Absorbance","",1926,"654026","CID","CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1"
"Absorbance","",1926,"655628","CID","COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1926,"657859","CID","C=C(c1cccc2ccccc12)P(=O)(O)O"
"Absorbance","",1926,"660524","CID","S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1"
"Absorbance","",1926,"660619","CID","S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1"
"Absorbance","",1926,"660813","CID","S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12"
"Absorbance","",1926,"724058","CID","O=C(O)C(NC(=O)c1ccccc1)=C(Cl)Cl"
"Absorbance","",1926,"752826","CID","Cc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1"
"Absorbance","",1926,"767260","CID","C=C(C)Cn1c(-c2cccs2)n[nH]c1=S"
"Absorbance","",1926,"829349","CID","Cc1cccc(-n2c(C)n[nH]c2=S)c1C"
"Absorbance","",1926,"843761","CID","CC(C)Cn1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1926,"855142","CID","CCCn1c(C(C)C)n[nH]c1=S"
"Absorbance","",1926,"945654","CID","CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1"
"Absorbance","",1926,"973894","CID","COc1ccccc1-n1c(-c2ccco2)n[nH]c1=S"
"Absorbance","",1926,"998799","CID","Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]"
"Absorbance","",1926,"1312855","CID","Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3"
"Absorbance","",1926,"1418929","CID","O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O"
"Absorbance","",1926,"1427313","CID","COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1"
"Absorbance","",1926,"1437874","CID","CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1"
"Absorbance","",1926,"1448423","CID","COc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1"
"Absorbance","",1926,"1472062","CID","O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2"
"Absorbance","",1926,"1472063","CID","Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1"
"Absorbance","",1926,"1481298","CID","CCn1c(-c2nn(-c3ccccc3)ccc2=O)n[nH]c1=S"
"Absorbance","",1926,"1482495","CID","Cn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S"
"Absorbance","",1926,"1482500","CID","Cn1c(-c2sccc2OCc2ccc(Cl)cc2Cl)n[nH]c1=S"
"Absorbance","",1926,"1483473","CID","CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1"
"Absorbance","",1926,"1547995","CID","O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O"
"Absorbance","",1926,"1768039","CID","CCCCn1c(-c2ccoc2C)n[nH]c1=S"
"Absorbance","",1926,"1768080","CID","CCCCn1c(-c2sccc2C)n[nH]c1=S"
"Absorbance","",1926,"1835925","CID","COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1OC"
"Absorbance","",1926,"1868051","CID","CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3"
"Absorbance","",1926,"2055738","CID","C=CCn1c(C2CC2)n[nH]c1=S"
"Absorbance","",1926,"2056018","CID","Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1"
"Absorbance","",1926,"2208886","CID","CC(C)(C)c1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1"
"Absorbance","",1926,"2229949","CID","O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3"
"Absorbance","",1926,"2237961","CID","Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1"
"Absorbance","",1926,"2383141","CID","S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1"
"Absorbance","",1926,"2398093","CID","COc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1"
"Absorbance","",1926,"2415319","CID","O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3"
"Absorbance","",1926,"2470561","CID","S=c1[nH]nc(C2CC2)n1Cc1ccco1"
"Absorbance","",1926,"2478591","CID","S=c1[nH]nc(C2CC2)n1Cc1ccccc1"
"Absorbance","",1926,"2496761","CID","Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1"
"Absorbance","",1926,"2561818","CID","O=C(O)/C=C/c1nnc2c3ccccc3cnn12"
"Absorbance","",1926,"2813041","CID","COc1cc2c(cc1OC)C(C)N(C(=O)c1nccnc1C(=O)O)CC2"
"Absorbance","",1926,"2816425","CID","S=c1[nH]nc(-c2cccs2)n1C1CCCCC1"
"Absorbance","",1926,"2823665","CID","COCC(C)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1"
"Absorbance","",1926,"2906489","CID","S=c1[nH]nc(-c2ccccc2)n1C1C=CCCC1"
"Absorbance","",1926,"2951249","CID","COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1"
"Absorbance","",1926,"2951255","CID","O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1cccs1"
"Absorbance","",1926,"2981009","CID","S=c1[nH]nc(-c2ccccc2)n1CC1CCCO1"
"Absorbance","",1926,"2999456","CID","CCOC(=O)N=S(N)(=O)c1ccccc1"
"Absorbance","",1926,"3220527","CID","CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1926,"3220530","CID","CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1926,"3239187","CID","Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1"
"Absorbance","",1926,"3239785","CID","O=C(O)Cn1cccc1C(=O)c1ccccc1"
"Absorbance","",1926,"3245548","CID","O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O"
"Absorbance","",1926,"3248551","CID","O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1"
"Absorbance","",1926,"3331652","CID","CCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S"
"Absorbance","",1926,"3546573","CID","CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1"
"Absorbance","",1926,"3623360","CID","O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1"
"Absorbance","",1926,"3729854","CID","S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2c(c1)OCCO2"
"Absorbance","",1926,"3771607","CID","CC1CCCCC1n1c(-c2cccnc2)n[nH]c1=S"
"Absorbance","",1926,"3820260","CID","Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1"
"Absorbance","",1926,"4302597","CID","Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C"
"Absorbance","",1926,"4766021","CID","CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1"
"Absorbance","",1926,"4860066","CID","O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2"
"Absorbance","",1926,"4870494","CID","O=c1[nH]c2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2"
"Absorbance","",1926,"4886931","CID","S=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2"
"Absorbance","",1926,"5050469","CID","CCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S"
"Absorbance","",1926,"5389282","CID","COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1"
"Absorbance","",1926,"5389373","CID","O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1"
"Absorbance","",1926,"5389446","CID","O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccccc1"
"Absorbance","",1926,"6236321","CID","O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1"
"Absorbance","",1926,"6237804","CID","O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1"
"Absorbance","",1926,"6502653","CID","O=Cc1c(NCc2ccc(Cl)cc2)c2ccccc2[nH]c1=O"
"Absorbance","",1926,"6569026","CID","Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O"
"Absorbance","",1926,"6569385","CID","CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12"
"Absorbance","",1926,"6569514","CID","Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1"
"Absorbance","",1926,"6569799","CID","Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3"
"Absorbance","",1926,"6860017","CID","CC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S"
"Absorbance","",1926,"6861279","CID","O=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S"
"Absorbance","",1926,"6863578","CID","CC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S"
"Absorbance","",1926,"6863594","CID","CCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1"
"Absorbance","",1926,"6881403","CID","O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S"
"Absorbance","",1926,"6905027","CID","CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1"
"Absorbance","",1926,"7190957","CID","O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1"
"Absorbance","",1926,"7190975","CID","Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1"
"Absorbance","",1926,"7191297","CID","O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1"
"Absorbance","",1926,"8016217","CID","Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3"
"Absorbance","",1926,"8016786","CID","CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1926,"8481811","CID","COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1"
"Absorbance","",1926,"8482110","CID","O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCc1ccco1"
"Absorbance","",1926,"8483299","CID","O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1Cl"
"Absorbance","",1926,"9634160","CID","COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C"
"Absorbance","",1926,"9636377","CID","COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1"
"Absorbance","",1926,"9643280","CID","CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1"
"Absorbance","",1926,"9690684","CID","O=[N+]([O-])c1ccccc1/C=N/n1c(C(F)(F)F)n[nH]c1=S"
"Absorbance","",1926,"11834391","CID","Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2NC(=O)c2cccs2)cc1"
"Absorbance","",1926,"11920923","CID","Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1926,"16187921","CID","Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)[nH]c(=O)n2)n1"
"Absorbance","",1926,"16406199","CID","Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1926,"16406618","CID","CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1926,"16406742","CID","CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3"
"Absorbance","",1926,"16406775","CID","CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O"
"Absorbance","",1926,"16406937","CID","Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3"
"Absorbance","",1926,"18561114","CID","O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1"
"Absorbance","",1926,"24793641","CID","O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1"
"Absorbance","",1926,"24892372","CID","O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1"
"Absorbance","",1926,"24892569","CID","O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1"
"Absorbance","",1926,"44601849","CID","O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1"
"Absorbance","",1926,"56642947","CID","O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1"
"Absorbance","",1926,"135444051","CID","Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br"
"Absorbance","",1730,"2396","CID","CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21"
"Absorbance","",1730,"5004","CID","O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21"
"Absorbance","",1730,"6706","CID","CNc1cccc2c1C(=O)c1ccccc1C2=O"
"Absorbance","",1730,"338839","CID","COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C)cc1"
"Absorbance","",1730,"657699","CID","N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2"
"Absorbance","",1730,"1328059","CID","CN(C)c1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1"
"Absorbance","",1730,"1895486","CID","CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1"
"Absorbance","",1730,"2890949","CID","O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1"
"Absorbance","",1730,"3124665","CID","CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S"
"Absorbance","",1730,"5720241","CID","CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-]"
"Absorbance","",632,"66541","CID","Cn1ncnc2c(=O)n(C)c(=O)nc1-2"
"Absorbance","",632,"212817","CID","Nc1nc(N)nc(-c2ccccn2)n1"
"Absorbance","",632,"314836","CID","c1ccc(-c2n[nH]c(-c3ccccn3)n2)nc1"
"Absorbance","",632,"315109","CID","c1ccc(-c2nnc(-c3ccccn3)nn2)nc1"
"Absorbance","",632,"460747","CID","Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1"
"Absorbance","",632,"460748","CID","Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
"Absorbance","",632,"647501","CID","CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
"Absorbance","",632,"649248","CID","O=C(NCCCn1ccnc1)Nc1ccc(Cl)c(Cl)c1"
"Absorbance","",632,"650249","CID","O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1"
"Absorbance","",632,"653297","CID","CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2"
"Absorbance","",632,"653461","CID","Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccccn3)s2)cc1"
"Absorbance","",632,"658612","CID","OCc1ccnc2c(O)cccc12"
"Absorbance","",632,"659780","CID","O=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1"
"Absorbance","",632,"660442","CID","CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1"
"Absorbance","",632,"662985","CID","Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)o1"
"Absorbance","",632,"900591","CID","Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1"
"Absorbance","",632,"900596","CID","Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)cc1"
"Absorbance","",632,"973130","CID","COC(=O)Cc1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1"
"Absorbance","",632,"975656","CID","O=C(CSc1cccc2cccnc12)N1CCCC1"
"Absorbance","",632,"1517499","CID","O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ncn[nH]1"
"Absorbance","",632,"2064335","CID","CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C"
"Absorbance","",632,"2082094","CID","O=S(=O)(Nc1cccc2ncccc12)c1cccs1"
"Absorbance","",632,"2101786","CID","CCN(CC)C(=O)c1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C"
"Absorbance","",632,"2217917","CID","CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1"
"Absorbance","",632,"2594234","CID","Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1"
"Absorbance","",632,"2660503","CID","O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1"
"Absorbance","",632,"2912605","CID","CCOc1ccc(C(=O)CCNC(Cc2cnc[nH]2)C(=O)O)cc1"
"Absorbance","",632,"2932800","CID","O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1"
"Absorbance","",632,"2972189","CID","Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1"
"Absorbance","",632,"2974150","CID","CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1"
"Absorbance","",632,"2998536","CID","Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCn3ccnc3)c2C)cc1"
"Absorbance","",632,"2999043","CID","Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12"
"Absorbance","",632,"3164059","CID","CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1"
"Absorbance","",632,"3235971","CID","Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccccn2)o1"
"Absorbance","",632,"3239618","CID","CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc2ccccc2[nH]1"
"Absorbance","",632,"3242434","CID","CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1"
"Absorbance","",632,"3242810","CID","Oc1c(CN2CCOCC2)cc(COCc2ccccc2)c2cccnc12"
"Absorbance","",632,"3245927","CID","CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1"
"Absorbance","",632,"4123400","CID","O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccccn2)cs1"
"Absorbance","",632,"6458554","CID","Cn1nc(Cc2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
"Absorbance","",632,"9568070","CID","Cc1c(/N=C/c2ccco2)n(Cc2ccccc2)c2ccccc12"
"Absorbance","",632,"135414699","CID","CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(=O)[nH]1"
"Absorbance","",632,"135447992","CID","Cc1cc(C)n(-c2nnc(C)c(=O)[nH]2)n1"
"Absorbance","",435026,"2015","CID","O=c1c2ccccc2[nH]c2ccccc12"
"Absorbance","",435026,"99383","CID","COc1c2ccccc2nc2ccccc12"
"Absorbance","",435026,"145758","CID","OCCNc1c2ccccc2nc2ccccc12"
"Absorbance","",435026,"148769","CID","CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O"
"Absorbance","",435026,"153434","CID","O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1"
"Absorbance","",435026,"170221","CID","CCn1c(O)c(C=Nc2ccccc2)sc1=S"
"Absorbance","",435026,"265711","CID","Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1"
"Absorbance","",435026,"323337","CID","Cn1c(=O)[nH]c2c(nc(-c3ccc(Cl)cc3)n2C)c1=O"
"Absorbance","",435026,"387801","CID","CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N"
"Absorbance","",435026,"606114","CID","CCCc1c2ccccc2nc2ccccc12"
"Absorbance","",435026,"606422","CID","CC(=O)c1ccc(-c2cccs2)s1"
"Absorbance","",435026,"607870","CID","CCOC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3"
"Absorbance","",435026,"618848","CID","O=c1c2ccccc2sc2ccc(Cl)cc12"
"Absorbance","",435026,"644393","CID","Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1"
"Absorbance","",435026,"645132","CID","Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C"
"Absorbance","",435026,"645559","CID","Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12"
"Absorbance","",435026,"646289","CID","COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC"
"Absorbance","",435026,"646860","CID","CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21"
"Absorbance","",435026,"648434","CID","Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C"
"Absorbance","",435026,"648602","CID","Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1"
"Absorbance","",435026,"648675","CID","Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12"
"Absorbance","",435026,"650010","CID","Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1"
"Absorbance","",435026,"650713","CID","COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C"
"Absorbance","",435026,"651489","CID","COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1"
"Absorbance","",435026,"654217","CID","Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C"
"Absorbance","",435026,"654285","CID","N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3"
"Absorbance","",435026,"656052","CID","Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1"
"Absorbance","",435026,"657476","CID","COC(=O)c1n[nH]c2ccccc12"
"Absorbance","",435026,"657504","CID","CNC(=O)c1cc2c(ccc3ccccc32)oc1=N"
"Absorbance","",435026,"658010","CID","CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C"
"Absorbance","",435026,"658239","CID","COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2"
"Absorbance","",435026,"658328","CID","N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"659547","CID","COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"659906","CID","N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"660107","CID","CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12"
"Absorbance","",435026,"660190","CID","CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC"
"Absorbance","",435026,"660238","CID","CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12"
"Absorbance","",435026,"660498","CID","COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"660685","CID","COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21"
"Absorbance","",435026,"660785","CID","CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12"
"Absorbance","",435026,"660819","CID","C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC"
"Absorbance","",435026,"661875","CID","Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2"
"Absorbance","",435026,"662561","CID","COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21"
"Absorbance","",435026,"662818","CID","Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1"
"Absorbance","",435026,"662908","CID","COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21"
"Absorbance","",435026,"663318","CID","CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1"
"Absorbance","",435026,"663493","CID","CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21"
"Absorbance","",435026,"663792","CID","CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21"
"Absorbance","",435026,"663834","CID","CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21"
"Absorbance","",435026,"664030","CID","CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12"
"Absorbance","",435026,"664162","CID","COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1"
"Absorbance","",435026,"664210","CID","COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1"
"Absorbance","",435026,"664437","CID","C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21"
"Absorbance","",435026,"664499","CID","COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1"
"Absorbance","",435026,"665268","CID","CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21"
"Absorbance","",435026,"665288","CID","OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1"
"Absorbance","",435026,"665669","CID","COCCn1c(=NC(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21"
"Absorbance","",435026,"666811","CID","Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21"
"Absorbance","",435026,"666878","CID","Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2"
"Absorbance","",435026,"667155","CID","Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1"
"Absorbance","",435026,"668109","CID","N#Cc1c(N)nc2c(c1-c1ccccc1)CCC2"
"Absorbance","",435026,"679749","CID","COc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1"
"Absorbance","",435026,"684194","CID","N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2"
"Absorbance","",435026,"694212","CID","CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C"
"Absorbance","",435026,"697577","CID","CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1"
"Absorbance","",435026,"697625","CID","Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2scc(-c3ccccc3)n12"
"Absorbance","",435026,"764034","CID","CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1"
"Absorbance","",435026,"781584","CID","COc1cc2cc(C(N)=O)c(N)nc2cc1OC"
"Absorbance","",435026,"794068","CID","Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1"
"Absorbance","",435026,"796420","CID","Oc1ccc(N=Cc2ccc(-c3cccs3)s2)cc1"
"Absorbance","",435026,"798423","CID","CC(C)NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1"
"Absorbance","",435026,"800517","CID","Cc1ccc2nc(NCC(=O)O)nc(-c3ccccc3)c2c1"
"Absorbance","",435026,"821135","CID","CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21"
"Absorbance","",435026,"839237","CID","N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1"
"Absorbance","",435026,"839240","CID","N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1"
"Absorbance","",435026,"856333","CID","COc1ccccc1-c1c(C#N)c(N)nc2c1CCc1ccccc1-2"
"Absorbance","",435026,"865268","CID","Cc1cc(C)c2nc(N3CCOCC3)c(C#N)cc2c1"
"Absorbance","",435026,"866572","CID","CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1"
"Absorbance","",435026,"929418","CID","N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1"
"Absorbance","",435026,"931268","CID","CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3"
"Absorbance","",435026,"936498","CID","O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O"
"Absorbance","",435026,"942039","CID","CSc1nc(NCC(C)C)c2c3c(sc2n1)CN(C)CC3"
"Absorbance","",435026,"946759","CID","Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccccc3)nc12"
"Absorbance","",435026,"974361","CID","Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12"
"Absorbance","",435026,"974686","CID","COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1"
"Absorbance","",435026,"1044643","CID","CC(C)c1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2"
"Absorbance","",435026,"1050959","CID","COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(O)c1"
"Absorbance","",435026,"1073796","CID","COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1"
"Absorbance","",435026,"1094429","CID","COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(F)cc1"
"Absorbance","",435026,"1094572","CID","COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(F)c1"
"Absorbance","",435026,"1094686","CID","COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1F"
"Absorbance","",435026,"1158246","CID","COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC"
"Absorbance","",435026,"1166055","CID","CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)C(C)C"
"Absorbance","",435026,"1212575","CID","COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1"
"Absorbance","",435026,"1215260","CID","Oc1c(C=Nc2ccccc2)sc(=S)n1Cc1ccccc1"
"Absorbance","",435026,"1242616","CID","COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O"
"Absorbance","",435026,"1245644","CID","O=C(c1cc2ccccc2oc1=O)N1CCN(CCc2ccccc2)CC1"
"Absorbance","",435026,"1249448","CID","O=C(Nc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1"
"Absorbance","",435026,"1265083","CID","Nc1nc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1"
"Absorbance","",435026,"1276569","CID","Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1"
"Absorbance","",435026,"1284208","CID","CC(C)c1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N"
"Absorbance","",435026,"1305519","CID","COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2"
"Absorbance","",435026,"1326179","CID","CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O"
"Absorbance","",435026,"1336676","CID","COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F"
"Absorbance","",435026,"1348924","CID","CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1"
"Absorbance","",435026,"1363031","CID","N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)NCc1ccccc1"
"Absorbance","",435026,"1393058","CID","Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1"
"Absorbance","",435026,"1394573","CID","Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1"
"Absorbance","",435026,"1423418","CID","CCCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21"
"Absorbance","",435026,"1434708","CID","COc1cc(OC)cc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1"
"Absorbance","",435026,"1441409","CID","Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1"
"Absorbance","",435026,"1451680","CID","Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc1"
"Absorbance","",435026,"1451687","CID","Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1"
"Absorbance","",435026,"1454259","CID","Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1"
"Absorbance","",435026,"1477169","CID","CN(C)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N"
"Absorbance","",435026,"1477171","CID","CCN(CC)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N"
"Absorbance","",435026,"1479381","CID","CC(C)SCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2"
"Absorbance","",435026,"1480646","CID","COc1cccc(-c2cc(C(F)(F)F)n3ncc(S(=O)(=O)c4ccccc4)c3n2)c1"
"Absorbance","",435026,"1511413","CID","c1ccc(Nc2nc3ccccc3n3nnnc23)cc1"
"Absorbance","",435026,"1553158","CID","CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O"
"Absorbance","",435026,"1564382","CID","CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21"
"Absorbance","",435026,"1635266","CID","CCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cccc(C)c3nc21"
"Absorbance","",435026,"1766037","CID","CCn1ncc(/C=C2\CCC/C(=C\c3cnn(CC)c3C)C2=O)c1C"
"Absorbance","",435026,"1820382","CID","CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2"
"Absorbance","",435026,"1830672","CID","CCN1CCc2c(sc(N)c2C#N)C1"
"Absorbance","",435026,"1836734","CID","Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)cc1"
"Absorbance","",435026,"1840318","CID","COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O"
"Absorbance","",435026,"1842588","CID","N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)NCCc1c[nH]c2ccccc12"
"Absorbance","",435026,"1847020","CID","CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1c1ccccc1"
"Absorbance","",435026,"1867868","CID","Cc1ccc(-n2c(O)c(C=Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C"
"Absorbance","",435026,"1888166","CID","CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12"
"Absorbance","",435026,"1893291","CID","C=CCNc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N"
"Absorbance","",435026,"1911918","CID","COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC"
"Absorbance","",435026,"1911927","CID","Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2"
"Absorbance","",435026,"1912468","CID","CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12"
"Absorbance","",435026,"1917167","CID","COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(C)C4)cc1"
"Absorbance","",435026,"1921160","CID","N#Cc1c(N)n(CCNC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"1922043","CID","CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1"
"Absorbance","",435026,"1922517","CID","COc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1"
"Absorbance","",435026,"1927137","CID","N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12"
"Absorbance","",435026,"1927286","CID","COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1OC"
"Absorbance","",435026,"1932059","CID","NNc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3"
"Absorbance","",435026,"1932201","CID","CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C)CC2)cc1"
"Absorbance","",435026,"1932779","CID","O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/N1CCCc2ccccc21"
"Absorbance","",435026,"1944429","CID","CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1"
"Absorbance","",435026,"1949028","CID","CC(C)OC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12"
"Absorbance","",435026,"1963406","CID","Cc1c(OC(=O)N(C)C)ccc2c1O/C(=C\c1ccco1)C2=O"
"Absorbance","",435026,"1974732","CID","COCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21"
"Absorbance","",435026,"1976884","CID","O=C(O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21"
"Absorbance","",435026,"1979247","CID","Cc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)c1"
"Absorbance","",435026,"1980939","CID","O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(N=C([O-])c2ccccc2Cl)c1)c1ccccc1"
"Absorbance","",435026,"2007579","CID","COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O"
"Absorbance","",435026,"2025178","CID","COc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(N)=O)cc1"
"Absorbance","",435026,"2025888","CID","CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O"
"Absorbance","",435026,"2026916","CID","Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1"
"Absorbance","",435026,"2052604","CID","COCCN1C=C(C(=O)OC)C(c2ccc(Cl)cc2)C(C(=O)OC)=C1"
"Absorbance","",435026,"2054475","CID","COc1ccc2cc(C(C)=O)c(=O)oc2c1"
"Absorbance","",435026,"2080199","CID","COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1"
"Absorbance","",435026,"2106461","CID","CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21"
"Absorbance","",435026,"2145327","CID","Cn1c(NNC(=O)c2cccc3ccccc23)cc(=O)n(C)c1=O"
"Absorbance","",435026,"2152201","CID","Cc1cccc(CN2CCc3c(OCC(=O)N4CCCc5ccccc54)cccc3C2=O)c1"
"Absorbance","",435026,"2155909","CID","CCCn1c(=NC(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21"
"Absorbance","",435026,"2172338","CID","COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1"
"Absorbance","",435026,"2172352","CID","CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1"
"Absorbance","",435026,"2174253","CID","C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC"
"Absorbance","",435026,"2235946","CID","O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccco1"
"Absorbance","",435026,"2291187","CID","CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1"
"Absorbance","",435026,"2357239","CID","O=C(Cc1nc2ccccc2[nH]1)NCc1ccco1"
"Absorbance","",435026,"2369069","CID","CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1"
"Absorbance","",435026,"2419651","CID","CCOCCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1"
"Absorbance","",435026,"2450265","CID","CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1"
"Absorbance","",435026,"2479222","CID","CN1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1"
"Absorbance","",435026,"2496124","CID","CSc1ccc(/C=C(/Sc2nnc(-c3ccccc3)o2)C(=O)O)cc1"
"Absorbance","",435026,"2552802","CID","CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1"
"Absorbance","",435026,"2740179","CID","COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C#N"
"Absorbance","",435026,"2768304","CID","N#Cc1c(-c2ccc3c(c2)OCO3)ccn2nc(-c3cccc(C(F)(F)F)c3)nc12"
"Absorbance","",435026,"2821664","CID","O=C(CCN1CCC(c2ccc(Cl)s2)=N1)c1ccc(Cl)s1"
"Absorbance","",435026,"2842535","CID","Fc1ccccc1N1CC(c2ccccc2)C(c2cccs2)=N1"
"Absorbance","",435026,"2858319","CID","Oc1c(C=Nc2ccccc2)sc2ccccc12"
"Absorbance","",435026,"2909877","CID","CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccc(OC)cc3)C2)C1c1ccccn1"
"Absorbance","",435026,"2910257","CID","CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1"
"Absorbance","",435026,"2910318","CID","CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3cccc(OC)c3)C2)C1c1ccccn1"
"Absorbance","",435026,"2917066","CID","COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(O)c1"
"Absorbance","",435026,"2917521","CID","CN(C)c1ccc(C2C3C(=O)NC(=O)C3ON2c2ccc(Cl)cc2)cc1"
"Absorbance","",435026,"2919666","CID","CCOC(=O)c1oc2c(CN3CCN(CCO)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1"
"Absorbance","",435026,"2949254","CID","CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(CC(c3ccco3)CC2=O)N1"
"Absorbance","",435026,"2972664","CID","CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1"
"Absorbance","",435026,"2998649","CID","Cc1c(N=Cc2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C"
"Absorbance","",435026,"3090127","CID","CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1"
"Absorbance","",435026,"3091112","CID","CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1"
"Absorbance","",435026,"3130545","CID","COc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC"
"Absorbance","",435026,"3156458","CID","CCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12"
"Absorbance","",435026,"3158199","CID","COCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12"
"Absorbance","",435026,"3158412","CID","COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1"
"Absorbance","",435026,"3175176","CID","Cc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1"
"Absorbance","",435026,"3221571","CID","COCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1"
"Absorbance","",435026,"3221589","CID","CCOCCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N"
"Absorbance","",435026,"3221601","CID","CCOCCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3"
"Absorbance","",435026,"3221622","CID","Cc1cccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc12"
"Absorbance","",435026,"3221688","CID","Cc1cccc2cc(C#N)c(NCCNC(=O)COc3ccccc3)nc12"
"Absorbance","",435026,"3221701","CID","COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC"
"Absorbance","",435026,"3221712","CID","CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N"
"Absorbance","",435026,"3227938","CID","COCCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn12"
"Absorbance","",435026,"3236108","CID","CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S"
"Absorbance","",435026,"3238489","CID","Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1"
"Absorbance","",435026,"3239166","CID","Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)(=O)C2"
"Absorbance","",435026,"3239492","CID","Fc1ccccc1N1CCN(c2nc3ccccc3n3nnnc23)CC1"
"Absorbance","",435026,"3239644","CID","Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1"
"Absorbance","",435026,"3242116","CID","CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2"
"Absorbance","",435026,"3245723","CID","CCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1"
"Absorbance","",435026,"3282743","CID","CCOc1ccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1"
"Absorbance","",435026,"3285786","CID","CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(N)=O)C1"
"Absorbance","",435026,"3431642","CID","N=c1oc2ccccc2cc1-c1nc(-c2ccc(Cl)cc2)cs1"
"Absorbance","",435026,"3469750","CID","COc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1"
"Absorbance","",435026,"3491650","CID","Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1"
"Absorbance","",435026,"3559378","CID","COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1OC"
"Absorbance","",435026,"3563571","CID","COCC(C)OC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12"
"Absorbance","",435026,"3584091","CID","COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2"
"Absorbance","",435026,"3649725","CID","CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1"
"Absorbance","",435026,"3694202","CID","Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Cl)c2)no1"
"Absorbance","",435026,"3699852","CID","COc1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1"
"Absorbance","",435026,"3724446","CID","CCOC(=O)C1CCCc2c1[nH]c1c(C(N)=O)cccc21"
"Absorbance","",435026,"3724486","CID","CC(C)CCN(CCC(C)C)CC(O)Cn1c2ccccc2c(=O)c2ccccc21"
"Absorbance","",435026,"3739638","CID","O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(Br)cc1"
"Absorbance","",435026,"3746589","CID","CCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2ccc(=O)oc2c1"
"Absorbance","",435026,"3773029","CID","Cc1ccccc1N=Cc1cc2c(cc1O)OC(N)=C(C#N)C2c1ccccc1"
"Absorbance","",435026,"3776489","CID","COc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1"
"Absorbance","",435026,"3790338","CID","CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2"
"Absorbance","",435026,"3829432","CID","CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2"
"Absorbance","",435026,"3941302","CID","CNc1cc(F)nc(F)n1"
"Absorbance","",435026,"3991439","CID","CC(Nc1ncnc2sccc12)c1ccccc1"
"Absorbance","",435026,"4192118","CID","O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3C(O)C21"
"Absorbance","",435026,"4199276","CID","Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O"
"Absorbance","",435026,"4221396","CID","COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1OC"
"Absorbance","",435026,"4221772","CID","CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NC(C)c2ccccc2)c1=O"
"Absorbance","",435026,"4264319","CID","COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1"
"Absorbance","",435026,"4274100","CID","CCCn1c(O)c(C=Nc2ccccc2)sc1=S"
"Absorbance","",435026,"4307096","CID","COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1"
"Absorbance","",435026,"4335971","CID","COc1cc2c(cc1OC)CN(CC(O)c1ccccc1)CC2"
"Absorbance","",435026,"4338730","CID","COc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OC)c1OC"
"Absorbance","",435026,"4343310","CID","C=CCN1C=CC(=CC=C(C#N)C#N)C=C1"
"Absorbance","",435026,"4374897","CID","COc1cc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc(OC)c1OC"
"Absorbance","",435026,"4432211","CID","CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1"
"Absorbance","",435026,"4559992","CID","COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1"
"Absorbance","",435026,"4639629","CID","O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1F"
"Absorbance","",435026,"4902156","CID","COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)CC2"
"Absorbance","",435026,"4986167","CID","COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21"
"Absorbance","",435026,"5088525","CID","Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc23)c1"
"Absorbance","",435026,"5095459","CID","COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1OC"
"Absorbance","",435026,"5109926","CID","COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4cccc(C)c4nc32)cc1"
"Absorbance","",435026,"5296049","CID","Clc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1"
"Absorbance","",435026,"5307548","CID","c1ccc2c(c1)nc(NCC1CCCO1)c1nnnn12"
"Absorbance","",435026,"5307674","CID","Cc1cc(NCc2ccco2)nc2cc(O)ccc12"
"Absorbance","",435026,"5308595","CID","CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC"
"Absorbance","",435026,"5309490","CID","CCn1c(C(=O)Nc2ccsc2C(=O)OC)cc2sc(Cl)cc21"
"Absorbance","",435026,"5310872","CID","CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1"
"Absorbance","",435026,"5357627","CID","COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1"
"Absorbance","",435026,"5381219","CID","O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2"
"Absorbance","",435026,"5389495","CID","CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12"
"Absorbance","",435026,"5389511","CID","CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12"
"Absorbance","",435026,"5389516","CID","Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3"
"Absorbance","",435026,"5389553","CID","CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12"
"Absorbance","",435026,"5389605","CID","CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O"
"Absorbance","",435026,"5390001","CID","O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1"
"Absorbance","",435026,"5393158","CID","COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1OC"
"Absorbance","",435026,"5401874","CID","CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C"
"Absorbance","",435026,"5407779","CID","Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12"
"Absorbance","",435026,"5413038","CID","O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O"
"Absorbance","",435026,"5415903","CID","Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1"
"Absorbance","",435026,"5422067","CID","CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3"
"Absorbance","",435026,"5422815","CID","CCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12"
"Absorbance","",435026,"5423063","CID","CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12"
"Absorbance","",435026,"5423736","CID","COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O"
"Absorbance","",435026,"5574594","CID","COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12"
"Absorbance","",435026,"5622697","CID","CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12"
"Absorbance","",435026,"5638819","CID","O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)cc2o1"
"Absorbance","",435026,"5688422","CID","O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc(O)cc2o1"
"Absorbance","",435026,"5688424","CID","O=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccc(O)cc2o1"
"Absorbance","",435026,"5693817","CID","CCc1cc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2cc1O"
"Absorbance","",435026,"5709759","CID","CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21"
"Absorbance","",435026,"5710513","CID","Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12"
"Absorbance","",435026,"5727752","CID","N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1"
"Absorbance","",435026,"5732079","CID","Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO"
"Absorbance","",435026,"5735906","CID","COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3cccs3)cc2)cc1"
"Absorbance","",435026,"5738076","CID","O=C(/C=C/c1ccc[nH]1)c1ccc(F)cc1"
"Absorbance","",435026,"5738668","CID","Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3"
"Absorbance","",435026,"5739885","CID","Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O"
"Absorbance","",435026,"5740001","CID","CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O"
"Absorbance","",435026,"5742152","CID","COc1ccccc1/C=C/c1nc(C#N)c(N(C)C)o1"
"Absorbance","",435026,"5765576","CID","CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1"
"Absorbance","",435026,"5765579","CID","Cc1ccccc1NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12"
"Absorbance","",435026,"5767037","CID","COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12"
"Absorbance","",435026,"5769276","CID","Clc1ccc(/C=C/c2ncc3ccccn23)cc1"
"Absorbance","",435026,"5771326","CID","COc1cccc(C(=O)c2cc3ccc(O)cc3oc2=O)c1"
"Absorbance","",435026,"5774261","CID","CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)o1"
"Absorbance","",435026,"5875181","CID","CSc1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12"
"Absorbance","",435026,"5911258","CID","CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3"
"Absorbance","",435026,"5919819","CID","COC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O"
"Absorbance","",435026,"5921518","CID","COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O"
"Absorbance","",435026,"5929336","CID","Nc1c(/C=C2\C=Nc3ccccc32)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12"
"Absorbance","",435026,"5929854","CID","O=C(/C=C/c1ccc[nH]1)c1ccccc1"
"Absorbance","",435026,"5933865","CID","COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O"
"Absorbance","",435026,"5962312","CID","CC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)O1"
"Absorbance","",435026,"5987100","CID","Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1"
"Absorbance","",435026,"6017068","CID","Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2"
"Absorbance","",435026,"6043656","CID","N#Cc1ccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)cc1"
"Absorbance","",435026,"6075228","CID","CC(NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1)c1ccccc1"
"Absorbance","",435026,"6105983","CID","C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O"
"Absorbance","",435026,"6150569","CID","Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(Oc3ccc(F)cc3)nc12"
"Absorbance","",435026,"6184270","CID","CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12"
"Absorbance","",435026,"6217189","CID","Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2c(C)c(O)ccc12"
"Absorbance","",435026,"6236173","CID","Cc1c(CCC(=O)NC2CC2)c(=O)oc2c(C)c(O)ccc12"
"Absorbance","",435026,"6257780","CID","CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2"
"Absorbance","",435026,"6279969","CID","CN(C)/C=N/c1nc2nccc(-c3cccs3)n2n1"
"Absorbance","",435026,"6398921","CID","CCN(CC)CC.O=C1NC(=S)S/C1=C1\Sc2ccccc2N1CCCS(=O)(=O)O"
"Absorbance","",435026,"6425107","CID","CC(C)(C)Nc1c2ccccc2nc2ccccc12"
"Absorbance","",435026,"6426453","CID","Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12"
"Absorbance","",435026,"6525830","CID","Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)o1"
"Absorbance","",435026,"6603244","CID","CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12"
"Absorbance","",435026,"6887842","CID","Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1"
"Absorbance","",435026,"7692888","CID","CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1"
"Absorbance","",435026,"9550341","CID","CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)s1"
"Absorbance","",435026,"9550790","CID","COc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1OC"
"Absorbance","",435026,"9550813","CID","Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1C"
"Absorbance","",435026,"9551622","CID","COc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1"
"Absorbance","",435026,"9551964","CID","CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]"
"Absorbance","",435026,"9583963","CID","COc1ccc(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1"
"Absorbance","",435026,"9677567","CID","O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1Cl"
"Absorbance","",435026,"11969970","CID","C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1"
"Absorbance","",435026,"12004962","CID","CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)OC1=S"
"Absorbance","",435026,"12006124","CID","Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1"
"Absorbance","",435026,"15944735","CID","Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)o1"
"Absorbance","",435026,"15944846","CID","OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12"
"Absorbance","",435026,"15996111","CID","CCOCCCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12"
"Absorbance","",435026,"16060010","CID","Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1"
"Absorbance","",435026,"16187326","CID","O=C(Cc1ccsc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1"
"Absorbance","",435026,"16194088","CID","Cc1cccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)n1"
"Absorbance","",435026,"16194470","CID","CCOc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1"
"Absorbance","",435026,"16194490","CID","COc1ccccc1C(=O)c1cc2ccc(O)cc2oc1=O"
"Absorbance","",435026,"16195588","CID","CS(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12"
"Absorbance","",435026,"16195592","CID","CC(C)S(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12"
"Absorbance","",435026,"16403089","CID","CC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C"
"Absorbance","",435026,"16406347","CID","Cc1c(CC(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12"
"Absorbance","",435026,"16419480","CID","Cc1nc2nc(CCNS(=O)(=O)c3ccc(Cl)cc3)cn2nc1C"
"Absorbance","",435026,"16421250","CID","Cc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1C"
"Absorbance","",435026,"16421865","CID","Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2cc(O)c(Cl)cc12"
"Absorbance","",435026,"16682491","CID","COc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1OC"
"Absorbance","",435026,"16727385","CID","O=c1[nH]c(Nc2ccccc2Cl)cc2ccccc12"
"Absorbance","",435026,"16745632","CID","COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O"
"Absorbance","",435026,"16833026","CID","CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1"
"Absorbance","",435026,"17585149","CID","Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12"
"Absorbance","",435026,"18573148","CID","CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1"
"Absorbance","",435026,"20864864","CID","CCc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1"
"Absorbance","",435026,"20864865","CID","O=C(c1ccc(Br)cc1)c1cc2ccc(O)cc2oc1=O"
"Absorbance","",435026,"20864866","CID","O=C(c1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O"
"Absorbance","",435026,"20967569","CID","COc1ccc(-c2nc3ccc(C(=O)NCCCN4CCOCC4)cc3nc2-c2ccc(OC)cc2)cc1"
"Absorbance","",435026,"24746969","CID","Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1"
"Absorbance","",435026,"24746978","CID","COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1"
"Absorbance","",435026,"24747017","CID","COc1cc(C(=O)NCCNc2nc3cc(C)ccc3cc2C#N)cc(OC)c1OC"
"Absorbance","",435026,"24747058","CID","Cc1ccc2nc(NCCNC(=O)c3ccccc3)c(C#N)cc2c1"
"Absorbance","",435026,"24747075","CID","COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1"
"Absorbance","",435026,"24747099","CID","COc1ccccc1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N"
"Absorbance","",435026,"24747278","CID","COc1ccc(CC2NCCC3=CC(=O)CCC32)cc1O"
"Absorbance","",435026,"24747630","CID","COc1ccc(CNCc2c(O)c(Cl)cc3c(C)c(C)c(=O)oc23)c(OC)c1"
"Absorbance","",435026,"24747696","CID","CCc1cc(=O)oc2c(CNCc3ccc(OC)cc3OC)c(O)c(Cl)cc12"
"Absorbance","",435026,"24747705","CID","CCc1cc(=O)oc2c(CNCc3ccccc3F)c(O)c(Cl)cc12"
"Absorbance","",435026,"24747858","CID","Cc1cc2oc3cc(NCCC4CCCN4C)ccc3c(=O)c2cc1C"
"Absorbance","",435026,"24747920","CID","COc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1OC"
"Absorbance","",435026,"24747923","CID","O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12"
"Absorbance","",435026,"24761148","CID","COC(=O)Cc1c(C)c2ccc(O)c(CNCc3ccc(OC)c(OC)c3)c2oc1=O"
"Absorbance","",435026,"24761354","CID","Cn1c2ccccc2c(=O)c2ccc(F)cc21"
"Absorbance","",435026,"24761886","CID","COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(Cc1ccccc1)C2"
"Absorbance","",435026,"24791400","CID","CC(CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1"
"Absorbance","",435026,"24791847","CID","O=C(c1nc2ccc(Cl)cn2c1CN1CCC[C@H]1CO)N1CCCCCCC1"
"Absorbance","",435026,"24792645","CID","CCOC(=O)c1ccc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cc1F"
"Absorbance","",435026,"24816490","CID","Cc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1"
"Absorbance","",435026,"24816492","CID","CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1"
"Absorbance","",435026,"24816871","CID","CSCC(C)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1"
"Absorbance","",435026,"24817438","CID","CSCC(C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1"
"Absorbance","",435026,"24818828","CID","COc1ccccc1C#Cc1ccc2c(=O)c3ccccc3n(C)c2c1"
"Absorbance","",435026,"24818984","CID","COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(C)CSC)CC1"
"Absorbance","",435026,"54687554","CID","Cc1cccc(C)c1NC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O"
"Absorbance","",435026,"135401471","CID","CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)c(O)c1"
"Absorbance","",435026,"135403952","CID","COc1c(O)ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]"
"Absorbance","",435026,"135408648","CID","Cc1ccc(Nc2nc(N)[nH]c(=O)c2N=O)cc1"
"Absorbance","",435026,"135417573","CID","Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1"
"Absorbance","",435026,"135417574","CID","CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1"
"Absorbance","",435026,"135417576","CID","Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1"
"Absorbance","",435026,"135420943","CID","Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21"
"Absorbance","",435026,"135435886","CID","CC1(C)CC(=O)C(C=Nc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)=C(O)C1"
"Absorbance","",435026,"135439686","CID","O=c1[nH]c(O)c(/C=C2/C=CC(c3cc(Cl)ccc3Cl)=N2)c(=O)[nH]1"
"Absorbance","",435026,"135439721","CID","COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1"
"Absorbance","",435026,"135454418","CID","CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C"
"Absorbance","",435026,"135458255","CID","COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)N=C1C"
"Absorbance","",435026,"135460561","CID","C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O"
"Absorbance","",435026,"135466192","CID","Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1C"
"Absorbance","",435026,"135466641","CID","COc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\O)cc1"
"Absorbance","",435026,"135490296","CID","CC(C)(C)c1cc(/C=N/NC(=O)Cc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O"
"Absorbance","",435026,"135501338","CID","N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1"
"Absorbance","",435026,"135512317","CID","Nc1nc(N2CCOCC2)cc(=O)[nH]1"
"Absorbance","",435026,"135516114","CID","Cc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1"
"Absorbance","",435026,"135517040","CID","Cc1cccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)c1"
"Absorbance","",435026,"135521524","CID","Cc1cc(Nc2ccccc2)nc2cc(O)ccc12"
"Absorbance","",435026,"135536566","CID","Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S"
"Absorbance","",435026,"135558932","CID","CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c(O)c1"
"Absorbance","",435026,"135611157","CID","Cc1cc(C)c(C2=CC(c3ccccc3)n3ncnc3N2)cc1C"
"Absorbance","",435026,"135676260","CID","C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(O)cc1O"
"Absorbance","",1641,"94381","CID","CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1"
"Absorbance","",1641,"109673","CID","Cc1cc(N)ccc1N1CCCC1"
"Absorbance","",1641,"279160","CID","O=P(O)(O)c1ccccc1OCc1ccccc1"
"Absorbance","",1641,"619417","CID","O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12"
"Absorbance","",1641,"619419","CID","Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2"
"Absorbance","",1641,"645450","CID","CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1"
"Absorbance","",1641,"653855","CID","Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12"
"Absorbance","",1641,"659647","CID","COCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O"
"Absorbance","",1641,"659999","CID","O=C(Oc1ccccc1)c1c(Cl)cccc1P(=O)(O)O"
"Absorbance","",1641,"662183","CID","Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1"
"Absorbance","",1641,"664033","CID","CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1"
"Absorbance","",1641,"665299","CID","O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccc(Br)o3)[nH]c2c1"
"Absorbance","",1641,"665723","CID","COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1"
"Absorbance","",1641,"704725","CID","Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12"
"Absorbance","",1641,"717599","CID","Cc1cc(NC(=O)Cc2cccs2)no1"
"Absorbance","",1641,"737253","CID","CN1CCN(c2ccc(N)cc2)CC1"
"Absorbance","",1641,"744368","CID","CN(C)CCN1CCc2ccccc21"
"Absorbance","",1641,"756692","CID","CC1CCN(c2ncnc3nc[nH]c23)CC1"
"Absorbance","",1641,"891461","CID","O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Cl)c1"
"Absorbance","",1641,"960705","CID","Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1"
"Absorbance","",1641,"1004085","CID","COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)cc1"
"Absorbance","",1641,"1026525","CID","COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC"
"Absorbance","",1641,"1160447","CID","O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1"
"Absorbance","",1641,"1207745","CID","O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12"
"Absorbance","",1641,"1212122","CID","COc1cccc(N=c2oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]2)c1"
"Absorbance","",1641,"1217392","CID","Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C"
"Absorbance","",1641,"1224698","CID","CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1"
"Absorbance","",1641,"1234278","CID","Nc1ncnc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12"
"Absorbance","",1641,"1234281","CID","Cc1ccc(-c2cc(-c3ccc(F)cc3)nc3ncnc(N)c23)cc1"
"Absorbance","",1641,"1252084","CID","O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccnc1"
"Absorbance","",1641,"1254469","CID","COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1"
"Absorbance","",1641,"1254639","CID","COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2"
"Absorbance","",1641,"1254875","CID","O=c1oc(-c2ccc(Br)o2)nc2ccccc12"
"Absorbance","",1641,"1255242","CID","Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl"
"Absorbance","",1641,"1331726","CID","CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1"
"Absorbance","",1641,"1356461","CID","Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C"
"Absorbance","",1641,"1361439","CID","O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1"
"Absorbance","",1641,"1371669","CID","Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1"
"Absorbance","",1641,"1477791","CID","c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1"
"Absorbance","",1641,"1526406","CID","O=c1oc2ccccc2n1CCn1c2ccccc2c2nc3ccccc3nc21"
"Absorbance","",1641,"1926759","CID","CCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O"
"Absorbance","",1641,"1928929","CID","Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12"
"Absorbance","",1641,"2092254","CID","COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12"
"Absorbance","",1641,"2181154","CID","O=C(COc1ccccc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2"
"Absorbance","",1641,"2192323","CID","O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1"
"Absorbance","",1641,"2231188","CID","Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1"
"Absorbance","",1641,"2237563","CID","C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1"
"Absorbance","",1641,"2334575","CID","O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12"
"Absorbance","",1641,"2347707","CID","O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23"
"Absorbance","",1641,"2833794","CID","CN(C)c1cc2c(c(N(C)C)c1)C(=O)c1ccccc1C2=O"
"Absorbance","",1641,"2859793","CID","COc1cc(N=Cc2c(O)[nH]c3ccccc23)cc(OC)c1OC"
"Absorbance","",1641,"2859794","CID","COc1ccc(N=Cc2c(O)[nH]c3ccccc23)cc1"
"Absorbance","",1641,"2876479","CID","CCC1=NNc2cccc3c(OC)ccc1c23"
"Absorbance","",1641,"2877674","CID","O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cc2ccccc2oc1=O"
"Absorbance","",1641,"2998537","CID","CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21"
"Absorbance","",1641,"3094436","CID","CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1"
"Absorbance","",1641,"3135549","CID","O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21"
"Absorbance","",1641,"3147411","CID","CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1"
"Absorbance","",1641,"3236395","CID","COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1"
"Absorbance","",1641,"3239295","CID","CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O"
"Absorbance","",1641,"3241109","CID","O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O"
"Absorbance","",1641,"3243159","CID","Oc1[nH]c2ccccc2c1C=Nc1ccc2c(c1)OCCO2"
"Absorbance","",1641,"3244010","CID","CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1"
"Absorbance","",1641,"3245548","CID","O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O"
"Absorbance","",1641,"3245753","CID","COc1ccc(N=Cc2c(O)[nH]c3ccccc23)cc1OC"
"Absorbance","",1641,"4111713","CID","Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1"
"Absorbance","",1641,"4454678","CID","Cc1cc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)ccc1Cl"
"Absorbance","",1641,"4483668","CID","O=C(ONc1ccc(N=NC(=O)c2ccccc2O)cc1)c1ccccc1"
"Absorbance","",1641,"4582891","CID","COc1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1"
"Absorbance","",1641,"4835204","CID","N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1"
"Absorbance","",1641,"5281576","CID","C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1"
"Absorbance","",1641,"5347338","CID","O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1"
"Absorbance","",1641,"5400198","CID","CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O"
"Absorbance","",1641,"5405437","CID","COC(=O)c1cccc2c1-c1ccccc1/C2=N/O"
"Absorbance","",1641,"5690151","CID","O=C(N/N=C1/C(=O)c2cccc3cccc1c23)c1ccc(Cl)cc1"
"Absorbance","",1641,"5714572","CID","O=C1Nc2ccccc2/C1=C/c1cnc[nH]1"
"Absorbance","",1641,"5770206","CID","Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1"
"Absorbance","",1641,"6113170","CID","N#C/C(C(N)=O)=C1/CCc2ccccc2N1"
"Absorbance","",1641,"6375556","CID","CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S"
"Absorbance","",1641,"6871590","CID","O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1"
"Absorbance","",1641,"6874905","CID","O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12"
"Absorbance","",1641,"6875023","CID","O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12"
"Absorbance","",1641,"9550860","CID","Cc1ccc(OC(=O)c2ccccc2P(=O)(O)O)cc1"
"Absorbance","",1641,"9550977","CID","COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1"
"Absorbance","",1641,"9551313","CID","O=C(Oc1ccccc1Cl)c1ccccc1P(=O)(O)O"
"Absorbance","",1641,"9564541","CID","COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cccc4ccccc34)c2c1"
"Absorbance","",1641,"9593115","CID","O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1"
"Absorbance","",1641,"135406072","CID","O=C(Nc1ccccc1[N+](=O)[O-])C1=C(O)CCn2c1nc1ccccc12"
"Absorbance","",1641,"135417544","CID","Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1"
"Absorbance","",1641,"135432550","CID","COc1cccc(CN2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)c1"
"Absorbance","",1641,"135510948","CID","CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1"
"Absorbance","",1641,"135512425","CID","O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O"