SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
Cc1ncc(CO)c(CO)c1O | 0 | LXNHXLLTXMVWPM-UHFFFAOYSA-N | c1ccncc1 |
Cc1ncc(CO)c(C=O)c1O | 0 | RADKZDMFGJYCBB-UHFFFAOYSA-N | c1ccncc1 |
Nc1ccncc1 | 1 | NUKYPUAOHBNCPY-UHFFFAOYSA-N | c1ccncc1 |
CCNCNCCSCc1ncccc1Br.N#CN | 0 | RCZNQLWFNUGZDF-UHFFFAOYSA-N | c1ccncc1 |
C[C@@H]1CN(c2ccc(F)nc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21 | 1 | OYWFMCXPXSPBMQ-LLVKDONJSA-N | O=C1c2cc(COc3ccccn3)nn2CCN1c1cccnc1 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1 | 1 | VQLPLYSROCPWFF-QZTJIDSGSA-N | O=C(Cc1ccccc1)N[C@@H]1CCCC[C@H]1N1CCCC1 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1 | 0 | BSIJLJGDLNRGBY-MFXLTOHQSA-N | O=C(COc1ccccc1)NC(C(=O)N[C@H]1C(=O)N2CCS[C@@H]12)c1ccccc1 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 | JQXXHWHPUNPDRT-UHFFFAOYSA-N | O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(C=NN5CCNCC5)cc4c3C2=O)N1 |
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 | 0 | KHOITXIGCFIULA-UHFFFAOYSA-N | c1ccc(C(c2ccccc2)c2ccccn2)cc1 |
Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]314 | 1 | ONBWJWYUHXVEJS-JXNBKPOHSA-N | C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@@H](C1)O5 |
C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4O[C@@H]2[C@@H](OC(C)=O)C=C[C@H]3[C@H]1C5 | 1 | PRQBBJWORXAHMN-CIURTSOKSA-N | C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@@H](C1)O5 |
O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 1 | CEIJFEGBUDEYSX-USTZCAOPSA-N | O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4C(C2)N(C)CCC341 | 1 | OROGSEYTTFOCAN-MQNPQFPXSA-N | C1=C[C@H]2C3Cc4cccc5c4C2(CCN3)[C@H](C1)O5 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 | 0 | ZBHXIWJRIFEVQY-NDTXDQPOSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=C(CSC(=O)c3ccco3)CS[C@H]12)c1cscn1 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 | 0 | MRMBZHPJVKCOMA-YJFSRANCSA-N | O=C1C[C@H]2CC(SC3Cn4cnc[n+]4C3)=CN12 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 | 0 | MRMBZHPJVKCOMA-YJFSRANCSA-O | O=C1C[C@H]2CC(SC3Cn4cnc[n+]4C3)=CN12 |
CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C | 1 | BRPOADLGOFPKKJ-UHFFFAOYSA-N | c1ccc2c3c([nH]c2c1)CSCC3 |
CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C | 1 | BRPOADLGOFPKKJ-SFHVURJKSA-N | c1ccc2c3c([nH]c2c1)CSCC3 |
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1 | 1 | NBHPRWLFLUBAIE-UHFFFAOYSA-N | O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1 |
N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1 | 1 | NMAYWFBVFJWJPL-UHFFFAOYSA-N | O=C1CC(c2ccncc2)=Nc2ccc(-c3ccccc3)cc2N1 |
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 1 | HPJKCIUCZWXJDR-UHFFFAOYSA-N | c1ccc(C(c2ccccc2)n2cncn2)cc1 |
CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 | 0 | LUMAEVHDZXIGEP-UHFFFAOYSA-N | c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1 |
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 | 1 | YLXDSYKOBKBWJQ-LBPRGKRZSA-N | c1cc2c(c3c1CCC3)CCO2 |
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 | 1 | YLXDSYKOBKBWJQ-UHFFFAOYSA-N | c1cc2c(c3c1CCC3)CCO2 |
CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1 | 1 | BFIWAXGGISAHGJ-UHFFFAOYSA-N | O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1 |
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1 | 1 | XVGOZDAJGBALKS-UHFFFAOYSA-N | c1ccc(-c2cc(N3CCNCC3)nc3c2CCCCCC3)cc1 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 | ZWBTYMGEBZUQTK-UHFFFAOYSA-N | O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5c(c4c3C2=O)NC2(CCNCC2)N=5)=N1 |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0 | ZWBTYMGEBZUQTK-OZFKZPMASA-N | O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5c(c4c3C2=O)NC2(CCNCC2)N=5)=N1 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@@H]2SC1 | 0 | OCLRGULJISNUQS-FZCLLLDFSA-N | O=C(NC1C(=O)N2C=CCS[C@@H]12)c1conc1-c1ccccc1 |
CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O)/C=C/C=C\C[C@H](C)OC(=O)C[C@H]1O | 0 | XYJOGTQLTFNMQG-BLDLIRLTSA-N | O=C1CCC[C@@H](O[C@H]2CC[C@@H](O[C@H]3CCCCO3)CO2)CCCC/C=C/C=C\CCO1 |
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@]21CC | 1 | RPLCPCMSCLEKRS-PCPGVINSSA-N | C=C1CC2CCC[C@H]2[C@@H]2CCC3=CCCC[C@@H]3[C@H]12 |
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12 | 0 | SSEBTPPFLLCUMN-UHFFFAOYSA-N | c1ccc2occc2c1 |
CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1 | 0 | ZPQPDBIHYCBNIG-UHFFFAOYSA-N | c1ccc2occc2c1 |
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO | 1 | YQABUUDNACVDEO-UHFFFAOYSA-N | c1cc(NCC2CCC3(CCC3)CC2)ncn1 |
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 1 | UYNVMODNBIQBMV-UHFFFAOYSA-N | c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1 |
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1 | 0 | QYQDKDWGWDOFFU-DOMZBBRYSA-N | O=C(Cc1cscn1)N[C@@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@@H]12 |
O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12 | 0 | DZMVCVMFETWNIU-UHFFFAOYSA-N | O=C(Cn1cnnn1)NC1C(=O)N2C=C(CSc3nncs3)CSC12 |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1 | 0 | MLYYVTUWGNIJIB-UHFFFAOYSA-N | O=C(Cn1cnnn1)NC1C(=O)N2C=C(CSc3nncs3)CSC12 |
COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC | 1 | BAQLUVXNKOTTHU-UHFFFAOYSA-N | O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)c1ccccc1 |
N=C(N)NCCN1CCCCCCC1 | 0 | ACGDKVXYNVEAGU-UHFFFAOYSA-N | C1CCCNCCC1 |
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2 | 0 | CAQSQEKUFGLYIY-LJQANCHMSA-N | O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(ccn(CCc3ccccc3)c2=O)O1 |
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | 1 | YSXKPIUOCJLQIE-UHFFFAOYSA-N | C1=CC2CC1CC2C(CCN1CCCCC1)c1ccccc1 |
CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](C=O)CCCN | 0 | YKNDSSWGHIPJGJ-PCJVCBIHSA-N | O=C(CNC(=O)CNC(=O)[C@H]1CCCN1C(=O)CCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1 |
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O | 0 | ALYUMNAHLSSTOU-CIRGZYLNSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O.O | 0 | KURFSUDYQUKEJZ-SBMYYUOMSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | 0 | QYIYFLOTGYLRGG-GPCCPHFNSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | 0 | BOEGTKLJZSQCCD-UEKVPHQBSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 | 0 | ZAIPMKNFIOOWCQ-UEKVPHQBSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 | 0 | GOFCPYKUMJBHBH-RHSMWYFYSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)[C@H]2SC1 | 0 | RULITNAIJFZYLO-UEKVPHQBSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1 | 0 | OFKRKCHCYWQZLY-XHBSWPGZSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | 0 | WDLWHQDACQUCJR-ZAMMOSSLSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 | 0 | FUBBGQLTSCSAON-PBFPGSCMSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 | 0 | MMZOYTJAKQCFQJ-JXXFODFXSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1 | 0 | OFKRKCHCYWQZLY-ZLXOECBPSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1 | 0 | MMZOYTJAKQCFQJ-RZQQEMMASA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 | 0 | RLLPVAHGXHCWKJ-UHFFFAOYSA-N | O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1 |
NC(=O)N1c2ccccc2C2CC2c2ccccc21 | 1 | XXUUSHCGVZBAOU-UHFFFAOYSA-N | c1ccc2c(c1)Nc1ccccc1C1CC21 |
CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 | 1 | GBBSUAFBMRNDJC-UHFFFAOYSA-N | O=C(OC1c2nccnc2C(=O)N1c1ccccn1)N1CCNCC1 |
Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4 | 1 | GMIILPOVBUNJBY-UHFFFAOYSA-N | c1cc2c(ccc3[nH]c4c(c32)CNCC4)s1 |
CCN1CCc2[nH]c3cc(F)c4scc(C)c4c3c2C1 | 1 | BNKIWXODDDABSJ-UHFFFAOYSA-N | c1cc2c(ccc3[nH]c4c(c32)CNCC4)s1 |
Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccncc1)CC3 | 1 | PMXOASNGMJAYTN-UHFFFAOYSA-N | c1ccc2c3c([nH]c2c1)CCN(CCc1ccncc1)C3 |
COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC | 1 | FQUMWACBNIURCJ-ZHZHAYAKSA-N | O=C(O[C@@H]1CC[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C1)c1ccccc1 |
COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC | 1 | CVBMAZKKCSYWQR-ISSOUQRSSA-N | O=C(O[C@@H]1CC[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C1)c1ccccc1 |
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | 0 | OZVBMTJYIDMWIL-QVKVAGHXSA-N | O=C(NC1OC2[C@H]3CCCN3C(=O)CN2C1=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1 |
COc1ccccc1CCCNC(=O)CCSc1ccccc1 | 1 | GIKZVDIKNMNYLE-UHFFFAOYSA-N | O=C(CCSc1ccccc1)NCCCc1ccccc1 |
COC12C=CC3(CC1C(C)(C)O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 | 1 | VSKIOMHXEUHYSI-IQTTZMOHSA-N | C1=CC23CCC1[C@H]1Oc4cccc5c4[C@]12CCN(CC1CC1)[C@H]3C5 |
Cn1c(O)cc(-c2ccccc2)c1O | 1 | HKISVIYTVBXSEX-UHFFFAOYSA-N | c1ccc(-c2cc[nH]c2)cc1 |
Oc1cc(-c2cccc(Br)c2)c(O)[nH]1 | 1 | LUPUTCHBOVDITC-UHFFFAOYSA-N | c1ccc(-c2cc[nH]c2)cc1 |
CC1(C)SC2C(NC(=O)C(N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2C1C(=O)O | 0 | BWENFVHXWNVVGN-UHFFFAOYSA-N | O=C(NC1C(=O)N2CCSC12)C(N=Cc1ccco1)c1ccccc1 |
Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H](CC3)C2)cc1 | 1 | RQBNXPJPWKUTOG-TXEJJXNPSA-N | O=S(=O)(c1ccccc1)N1C[C@H]2CC[C@H](CC2)C1 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1 | YMARZQAQMVYCKC-OEMFJLHTSA-N | O=C(N[C@H](CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)O[C@H]1CCOC1 |
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1 | 0 | SYLKGLMBLAAGSC-QLVMHMETSA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1 | 0 | SYLKGLMBLAAGSC-QLVMHMETSA-O | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
CN1[C@@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 | 1 | ILXWRFDRNAKTDD-GOOCMWNKSA-N | O=C(NC1C[C@H]2CC[C@@H](C1)N2)N1CCc2ccccc21 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 | 1 | KMPWYEUPVWOPIM-UHFFFAOYSA-N | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12 | 0 | LOUPRKONTZGTKE-LHFMAAMQSA-N | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 | 0 | LOUPRKONTZGTKE-UHFFFAOYSA-N | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C | 0 | JQXXHWHPUNPDRT-YRJDRZFSSA-N | O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCNCC5)cc4c3C2=O)N1 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0 | JQXXHWHPUNPDRT-WLSIYKJHSA-N | O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCNCC5)cc4c3C2=O)N1 |
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | 1 | AJLFOPYRIVGYMJ-UHFFFAOYSA-N | O=C1CCCC(CCC2CC=CC3=CCCCC32)O1 |
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | 1 | RYMZZMVNJRMUDD-UHFFFAOYSA-N | O=C1CCCC(CCC2CC=CC3=CCCCC32)O1 |
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | 0 | PCZOHLXUXFIOCF-UHFFFAOYSA-N | O=C1CCCC(CCC2CC=CC3=CCCCC32)O1 |
S=c1[nH]c(-c2ccc(Br)cc2)cs1 | 0 | QNNMMIMBOFCDQK-UHFFFAOYSA-N | S=c1[nH]c(-c2ccccc2)cs1 |
CC(C)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1 | 1 | GGWKBZCSKXNQCG-CYBMUJFWSA-N | c1ccc([C@H]2CNCCO2)cc1 |
CC(C)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 | 1 | FVYUQFQCEOZYHZ-CYBMUJFWSA-N | c1ccc([C@H]2CNCCO2)cc1 |
C[C@H]1[C@H](c2ccccc2)OCCN1C | 1 | MFOCDFTXLCYLKU-CMPLNLGQSA-N | c1ccc([C@H]2CNCCO2)cc1 |
C[C@H]1NCCO[C@H]1c1ccccc1 | 1 | OOBHFESNSZDWIU-MWLCHTKSSA-N | c1ccc([C@H]2CNCCO2)cc1 |
C[C@@H]1[C@H](c2ccccc2)OCCN1C | 1 | MFOCDFTXLCYLKU-ZYHUDNBSSA-N | c1ccc([C@H]2CNCCO2)cc1 |
C[C@@H]1NCCO[C@H]1c1ccccc1 | 1 | OOBHFESNSZDWIU-GXSJLCMTSA-N | c1ccc([C@H]2CNCCO2)cc1 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1 | 0 | RRJHESVQVSRQEX-UHFFFAOYSA-N | O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1 | 0 | OLVCFLKTBJRLHI-UHFFFAOYSA-N | O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12 |
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12 | 0 | DYAIAHUQIPBDIP-UHFFFAOYSA-N | O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12 |
NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12 | 0 | SLAYUXIURFNXPG-UHFFFAOYSA-N | O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | 1 | NINYZUDVKTUKIA-IBGZPJMESA-N | O=C1O[C@@H](CN2CCC(c3ccc4c(c3)OCO4)CC2)CN1c1ccccc1 |
NC1CC1c1ccc(F)cc1 | 1 | GTYFDGYGRFJTKJ-UHFFFAOYSA-N | c1ccc(C2CC2)cc1 |
CCOC(=O)C1(CN)C(c2ccc(OC)cc2)C1S(=O)(=O)CC | 1 | AVRKSDQXIJUDCM-UHFFFAOYSA-N | c1ccc(C2CC2)cc1 |
CCOCC1(CN)C(c2ccc(OC)cc2)C1S(C)(=O)=O | 1 | QWCVETLFDNNJIP-UHFFFAOYSA-N | c1ccc(C2CC2)cc1 |
CCS(=O)(=O)C1C(C#N)C1c1ccccc1 | 1 | HYOIDQCMWBUYOL-UHFFFAOYSA-N | c1ccc(C2CC2)cc1 |
CCS(=O)(=O)C1C(C(N)=S)C1c1ccc(OC)cc1 | 1 | NAFSZPGNAOMPBN-UHFFFAOYSA-N | c1ccc(C2CC2)cc1 |
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