SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 | LOHNHQLZFYCAEQ-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCNCC1 |
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C | 0 | WQLVFSAGQJTQCK-UHFFFAOYSA-N | C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C | 0 | QMQIQBOGXYYATH-UHFFFAOYSA-N | C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2 | 1 | ORJVQPIHKOARKV-UHFFFAOYSA-N | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 | 1 | VMWNQDUVQKEIOC-UHFFFAOYSA-N | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
Cc1ccc(OCC(C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | 1 | SZIITQGBIWPLCX-UHFFFAOYSA-N | O=C(NCCOc1ccccc1)c1ccccc1 |
Cc1ccc(OC[C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | 1 | SZIITQGBIWPLCX-GFCCVEGCSA-N | O=C(NCCOc1ccccc1)c1ccccc1 |
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1 | 0 | SUBDBMMJDZJVOS-UHFFFAOYSA-N | O=S(Cc1ccccn1)c1nc2ccccc2[nH]1 |
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C | 1 | YREYEVIYCVEVJK-UHFFFAOYSA-N | O=S(Cc1ccccn1)c1nc2ccccc2[nH]1 |
Cc1cnc(CS(=O)c2nc3ccccc3[nH]2)cc1OCC(F)(F)F | 1 | GTJDETNGLKUGDG-UHFFFAOYSA-N | O=S(Cc1ccccn1)c1nc2ccccc2[nH]1 |
CC(=O)O[C@@H]1C(=O)C2(C)[C@@H](O)C[C@@H]3OCC3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)C2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | 0 | RCINICONZNJXQF-ARIGONPPSA-N | O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)O[C@@H]1C=C2CC(=O)C3CC[C@@H]4OCC4[C@@H]3[C@H](OC(=O)c3ccccc3)C(C2)C1 |
CCCN1CCCCC1C(=O)Nc1c(C)cccc1C | 1 | ZKMNUMMKYBVTFN-UHFFFAOYSA-N | O=C(Nc1ccccc1)C1CCCCN1 |
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | 0 | LEBVLXFERQHONN-UHFFFAOYSA-N | O=C(Nc1ccccc1)C1CCCCN1 |
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@@H]5OC/C(=C\C=C\[C@H]3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1O | 0 | VARHUCVRRNANBD-ZPQDHKGHSA-N | O=C1O[C@H]2C[C@@H](C/C=C\[C@H](O[C@H]3CC[C@H](O[C@@H]4CCCCO4)CO3)C/C=C/C=C3\CO[C@H]4CC=C[C@@H]1C34)O[C@]1(CCCCO1)C2 |
CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)c2cc3ccccc3o2)O1 | 1 | NGCVHANFQXXPKS-UHFFFAOYSA-N | O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32C(=O)COC(=O)c2cc3ccccc3o2)C1 |
Cc1oc(=O)oc1COC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | 0 | ZKUKMWMSYCIYRD-ATNYBXOESA-N | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]2C(=O)OCc1coc(=O)o1 |
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F | 1 | QCZAWDGAVJMPTA-RNFRBKRXSA-N | c1ccc(-c2ncncn2)nc1 |
CN(C)C1C(=O)C(C(=O)NCN2CCN(C(=N)N=C(N)N)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | 0 | FAMUIRDLAWWMCQ-UHFFFAOYSA-N | O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCNCC1 |
CN(C)C1C(=O)C(C(=O)NCN2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | 0 | RAUQZDNDLCIQFJ-UHFFFAOYSA-N | O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCNCC1 |
CN(C)C1C(=O)C(C(=O)NC(C(=O)O)N2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | 0 | FFWUFMNATRIODI-UHFFFAOYSA-N | O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCNCC1 |
CC12CCC3C4=C(CCC3C1CCC2O)CC(=O)CC4 | 0 | BAZGVDKAIHZPOH-UHFFFAOYSA-N | O=C1CCC2=C(CCC3C2CCC2CCCC23)C1 |
C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C | 1 | WZDGZWOAQTVYBX-UHFFFAOYSA-N | O=C1CCC2=C(CCC3C2CCC2CCCC23)C1 |
C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21 | 1 | QHLHRQSOSLOKIQ-UHFFFAOYSA-N | O=C1CCC2=C(CCC3C2CCC2CCCC23)C1 |
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 1 | BYBLEWFAAKGYCD-SFHVURJKSA-N | c1ccc(CO[C@@H](Cn2ccnc2)c2ccccc2)cc1 |
COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC | 0 | KADRARWKSLBLAJ-DEIBWFMHSA-N | O=C1OC[C@@H]2[C@@H]1[C@@H](c1ccccc1)c1cc3c(cc1[C@@H]2O[C@@H]1CC[C@@H]2O[C@@H](c4cccs4)OC[C@@H]2O1)OCO3 |
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1.[Na+] | 0 | OTPDSOBPIAYYBT-YZUKSGEXSA-M | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C\C#N)[C@H]2SC1 | 0 | JXHWKLWIYBATLL-GMIKGCRTSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 0 | SNBUBQHDYVFSQF-HIFRSBDPSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 0 | JSDXOWVAHXDYCU-VXSYNFHWSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1 | 0 | HGXLJRWXCXSEJO-GMSGAONNSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C/C#N)[C@H]2SC1 | 0 | JXHWKLWIYBATLL-WQLMKKEISA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
CO[C@]1(NC(=O)CSC[C@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 0 | JSDXOWVAHXDYCU-OJYXWISLSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CS/C=C/C#N)[C@H]2SC1 | 0 | JXHWKLWIYBATLL-PUOIHZGYSA-N | O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 | 1 | GPRBEKHLDVQUJE-CPAGPLPBSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1 | 0 | MQLRYUCJDNBWMV-HWQDRANHSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1 | 0 | HOGISBSFFHDTRM-GZPQMAAYSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1.[Na+] | 1 | AZZMGZXNTDTSME-XJTDMATHSA-M | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1 | 0 | MQLRYUCJDNBWMV-GZPQMAAYSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1 | 1 | LTINZAODLRIQIX-KCJDHBRGSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N)n3)[C@@H]2SC1 | 0 | RTXOFQZKPXMALH-UFBFGSQYSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1 | 0 | OKBVVJOGVLARMR-HZMBPMFUSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 | 0 | GPRBEKHLDVQUJE-ZLWRGHKMSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@@H](C)N)n1 | 0 | VOPANQNVVCPHQR-ZFWFGMCWSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1 | 0 | HOGISBSFFHDTRM-HWQDRANHSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1 | 0 | NNULBSISHYWZJU-CHIKPUOMSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
O=C(COc1ccc(Cl)cc1)OCCNC12CC3C[C@H](C1)C[C@@H](C3)C2 | 1 | PLSMXIQMWYSHIV-OZSOSCRKSA-N | O=C(COc1ccccc1)OCCNC12CC3C[C@H](C1)C[C@@H](C3)C2 |
CC(C)CC(OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O | 0 | FRUAVHAXMXYUGM-XQERAMJGSA-N | O=C(COC(=O)c1ccco1)N[C@@H]1C(=O)N2CCS[C@H]12 |
CC(C)C[C@@H](OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O | 0 | FRUAVHAXMXYUGM-NFFDBFGFSA-N | O=C(COC(=O)c1ccco1)N[C@@H]1C(=O)N2CCS[C@H]12 |
CC(C)C[C@H](OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O | 0 | FRUAVHAXMXYUGM-VPWBDBDCSA-N | O=C(COC(=O)c1ccco1)N[C@@H]1C(=O)N2CCS[C@H]12 |
CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 | 0 | FLUFXAWUQSBSCA-UHFFFAOYSA-N | O=C(CSCc1ccccc1)NCc1nc(-c2cccs2)no1 |
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1 | 0 | MCGSCOLBFJQGHM-WPRPVWTQSA-N | C1=C[C@H](n2cnc3c(NC4CC4)ncnc32)CC1 |
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 | 1 | MCGSCOLBFJQGHM-SCZZXKLOSA-N | C1=C[C@H](n2cnc3c(NC4CC4)ncnc32)CC1 |
CN(C)Cc1ccc(CSCCNc2[nH]ccc2[N+](=O)[O-])o1 | 0 | DHYIGZBRHRKUJI-UHFFFAOYSA-N | c1c[nH]c(NCCSCc2ccco2)c1 |
CN(CCc1cc2cccc3c2n1-c1ccccc1CC3)Cc1ccccc1 | 1 | GMJAPDJBIOQXSW-UHFFFAOYSA-N | c1ccc(CNCCc2cc3cccc4c3n2-c2ccccc2CC4)cc1 |
C[C@@H]1c2ccccc2N(C(N)=O)c2ccccc2[C@H]1C | 1 | LHOPRWMVPXVFBR-RYUDHWBXSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21 | 1 | ZSCDBOWYZJWBIY-INIZCTEOSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 1 | GDLIGKIOYRNHDA-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21 | 1 | QZIQORUGXBPDSU-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21 | 1 | LQXYCDLHSKICDY-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CN[C@H]1Cc2ccccc2N(C)c2ccccc21 | 1 | YXVZOBVWVRFPTE-AWEZNQCLSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 | 1 | BCGWQEUPMDMJNV-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CNCCCN1c2ccccc2CCc2cc(O)ccc21 | 1 | NVJBOLMRGMDGLD-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
C[NH2+]CCCN1c2ccccc2CCc2cc(O)ccc21 | 1 | NVJBOLMRGMDGLD-UHFFFAOYSA-O | c1ccc2c(c1)CCc1ccccc1N2 |
CNCCCN1c2ccccc2CCc2ccccc21 | 1 | HCYAFALTSJYZDH-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
NCCCN1c2ccccc2CCc2ccccc21 | 1 | XJWJQDZWUYUIEM-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 | 1 | ZSCDBOWYZJWBIY-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CC1c2ccccc2N(C(N)=O)c2ccccc2C1C | 0 | LHOPRWMVPXVFBR-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
NC(=O)N1c2ccccc2CC(O)c2ccccc21 | 0 | BMPDWHIDQYTSHX-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CNC1Cc2ccccc2N(C)c2ccccc21 | 1 | YXVZOBVWVRFPTE-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
NC(=O)N1c2ccccc2CCc2ccccc21 | 1 | PHNLCHMJDSSPDQ-UHFFFAOYSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21 | 1 | ZSCDBOWYZJWBIY-MRXNPFEDSA-N | c1ccc2c(c1)CCc1ccccc1N2 |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@H]1C | 0 | IDRYSCOQVVUBIJ-RBHSAEEBSA-N | O=C1CCCCOC(=O)C[C@H](O[C@H]2CCCCO2)C[C@H](O[C@@H]2CCCCO2)CCC1 |
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | 0 | ULGZDMOVFRHVEP-LXPDQMAWSA-N | O=C1CCCCOC(=O)C[C@H](O[C@H]2CCCCO2)C[C@H](O[C@@H]2CCCCO2)CCC1 |
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | 0 | AGOYDEPGAOXOCK-NJTRMLIJSA-N | O=C1CCCCOC(=O)C[C@H](O[C@H]2CCCCO2)C[C@H](O[C@@H]2CCCCO2)CCC1 |
Nc1ccc(/N=N/c2ccccc2)c(N)n1 | 0 | QPFYXYFORQJZEC-FOCLMDBBSA-N | c1ccc(/N=N/c2cccnc2)cc1 |
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 0 | AFNXATANNDIXLG-UHFFFAOYSA-N | c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1 |
Cc1cccc(Cl)c1NC(=O)/C=C1/SCC(=O)N1C | 1 | YJXQTIXFPYPQFT-WUXMJOGZSA-N | O=C(/C=C1\NC(=O)CS1)Nc1ccccc1 |
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC(C(=O)O)C2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | 0 | PHNFFWXQFYGESU-OSCKIKFWSA-N | O=C1C[C@@H]2C[C@@H]3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCCCC1 |
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCC[C@H](C(=O)O)C2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12 | 0 | PHNFFWXQFYGESU-PFTOPGEISA-N | O=C1C[C@@H]2C[C@@H]3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCCCC1 |
CC(=O)O[C@@H]1/C=C/C(C)=C/C[C@H](O)/C=C/C(C)=C/[C@H](NC(=O)C(C)=O)C2(C)C(=O)O[C@@H](C1)[C@H](C)C2=O | 0 | LSNBAGMWJRMBEO-HZJPGSGBSA-N | O=C1C[C@@H]2CC/C=C/C=C/CC/C=C/C=C/CC1C(=O)O2 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 | XMQVYNAURODYCQ-DKIPSLAOSA-N | O=C(N[C@H](C(=O)N[C@@H]1C(=O)N2CCS[C@H]12)c1ccccc1)c1c[nH]c2cccnc2c1=O |
CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | 0 | KXNPVXPOPUZYGB-IOVMHBDKSA-N | O=C(CNS(=O)(=O)c1cccc2c1NCCC2)N1CCCCC1 |
CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1 | 0 | KXNPVXPOPUZYGB-UHFFFAOYSA-N | O=C(CNS(=O)(=O)c1cccc2c1NCCC2)N1CCCCC1 |
O=C1CN2C(=O)CC[C@H]2N1 | 1 | XTXXOHPHLNROBN-BYPYZUCNSA-N | O=C1CN2C(=O)CC[C@H]2N1 |
CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 1 | FAEKWTJYAYMJKF-HSZRJFAPSA-N | O=C(Cc1ccccc1)NCc1ccccc1N1CCCCC1 |
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 0 | FAEKWTJYAYMJKF-QHCPKHFHSA-N | O=C(Cc1ccccc1)NCc1ccccc1N1CCCCC1 |
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N | 0 | ARAIBEBZBOPLMB-WVNOCHIKSA-N | C1=COCCC1 |
CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O | 0 | UKTIJASCFRNWCB-UHFFFAOYSA-N | C1=COCCC1 |
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N | 0 | ARAIBEBZBOPLMB-UFGQHTETSA-N | C1=COCCC1 |
CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO | 0 | ARAIBEBZBOPLMB-UHFFFAOYSA-N | C1=COCCC1 |
C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 | 1 | KOEUOFPEZFUWRF-LJQANCHMSA-N | O=c1n(-c2ccc(Oc3ccccc3)cc2)c2cnccc2n1[C@@H]1CCCNC1 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(O)C(C)(C)C2CCC13C | 0 | YLHIVIHHVKLKEI-UHFFFAOYSA-N | O=C1CC2=C3CCCCC3CCC2C2CCC3CCCCC3C12 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C2CCC13C | 0 | WTRSDYASGDJGGB-UHFFFAOYSA-N | O=C1CC2=C3CCCCC3CCC2C2CCC3CCCCC3C12 |
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 | 0 | BPEWUONYVDABNZ-DZBHQSCQSA-N | O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCC(=O)OC3CC[C@H]21 |
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@H]2[C@@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 | 0 | DYAIAHUQIPBDIP-GHJWDPDVSA-N | O=C(Cc1ccccc1)N[C@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@@H]12 |
NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12 | 0 | SLAYUXIURFNXPG-YJBOKZPZSA-N | O=C(Cc1ccccc1)N[C@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@@H]12 |
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2 | 0 | ZTVIKZXZYLEVOL-YDHLFZDLSA-N | O=C(Cc1ccccc1)OC1C[C@@H]2CC[C@@H](C1)N2 |
CN1[C@H]2CC[C@H]1CC(OC(=O)C(C)(CO)c1ccccc1)C2 | 1 | XZPAMMPYTOAFOU-INHRHCAVSA-N | O=C(Cc1ccccc1)OC1C[C@@H]2CC[C@@H](C1)N2 |
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 | 1 | RKUNBYITZUJHSG-OFQRWUPVSA-N | O=C(Cc1ccccc1)OC1C[C@@H]2CC[C@@H](C1)N2 |
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@](C)(CO)c1ccccc1)C2 | 1 | XZPAMMPYTOAFOU-MPGHIAIKSA-N | O=C(Cc1ccccc1)OC1C[C@@H]2CC[C@@H](C1)N2 |
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