SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
c1ccc(N=C2NCCN2)cc1
| 0
|
JCOPITWIWLFFPC-UHFFFAOYSA-N
|
c1ccc(N=C2NCCN2)cc1
|
Cc1ccccc1N=C1N(C)CCN1C
| 0
|
GECQYIJUASLOFZ-UHFFFAOYSA-N
|
c1ccc(N=C2NCCN2)cc1
|
Cc1ccc(N=C2N(C)CCN2C)c(C)c1
| 0
|
WAWZQNKLTPPAKU-UHFFFAOYSA-N
|
c1ccc(N=C2NCCN2)cc1
|
CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21
| 1
|
FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
|
c1n[nH]c2c1C[C@H]1NCCC[C@@H]1C2
|
CC12C=CC(=O)C=C1CCC1C3CC4Cc5ccccc5CC4(C(=O)CO)C3(C)CC(O)C12F
| 1
|
IAHHOCLLSLZUNW-UHFFFAOYSA-N
|
O=C1C=CC2C(=C1)CCC1C2CCC2C3Cc4ccccc4CC3CC21
|
O=C1C[C@@H](c2cccc(Br)c2)C(=O)N1
| 1
|
UTVDIOAGFGTMTM-QMMMGPOBSA-N
|
O=C1C[C@@H](c2ccccc2)C(=O)N1
|
CN1C(=O)C[C@@H](c2ccccc2)C1=O
| 1
|
WLWFNJKHKGIJNW-VIFPVBQESA-N
|
O=C1C[C@@H](c2ccccc2)C(=O)N1
|
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
| 1
|
HWHLPVGTWGOCJO-UHFFFAOYSA-N
|
c1ccc(C(CCN2CCCCC2)C2CCCCC2)cc1
|
O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1
| 1
|
HWHLPVGTWGOCJO-HXUWFJFHSA-N
|
c1ccc(C(CCN2CCCCC2)C2CCCCC2)cc1
|
Cc1c[nH+][o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1[O-]
| 1
|
TVNMSMWPRFYQAY-UHFFFAOYSA-N
|
c1cc[o+][nH+]c1
|
CC1(C)S[C@@H]2C(NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)O
| 0
|
BLDDGMGJMJZSOI-AIQAJKHLSA-N
|
O=C(NC1C(=O)[C@@H]2CCS[C@H]12)[C@@H](Oc1ccccc1)c1ccccc1
|
COC1C(=O)N(c2cccc(F)c2)C1C(=O)O
| 0
|
QEOIFDHELDGBIU-UHFFFAOYSA-N
|
O=C1CCN1c1ccccc1
|
CO[C@H]1C(=O)N(c2cccc(F)c2)[C@@H]1C(=O)O
| 0
|
QEOIFDHELDGBIU-DTWKUNHWSA-N
|
O=C1CCN1c1ccccc1
|
COC(=O)C=C(c1ccc(OC)c(OCC(N)=O)c1)c1c(O)c(O)c(C(CC(=O)OC)c2ccc(OC)c(OCC(N)=O)c2)c(O)c1O
| 1
|
VIQGYTFDFXWEJS-UHFFFAOYSA-N
|
C=C(c1ccccc1)c1ccc(Cc2ccccc2)cc1
|
CN(C)C1C=C(C(=O)NCO)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
| 0
|
KHWWJEIPLJNYMB-UHFFFAOYSA-N
|
O=C1C=CCC2CC3Cc4ccccc4C(=O)C3C(=O)C12
|
CC1(C)S[C@H]2[C@@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O
| 0
|
DXVUYOAEDJXBPY-QCQGSNGOSA-N
|
O=C1[C@H](N2CN[C@@H](c3ccccc3)C2=O)[C@@H]2SCCN12
|
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[N+](C)(C)CC2)CC[N+]1(C)C
| 0
|
PXXYOLIWFSWZNP-UHFFFAOYSA-P
|
c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3
|
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3
| 0
|
JFXBEKISTKFVAB-UHFFFAOYSA-N
|
c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3
|
Cc1cc(=O)c(C(=O)N[C@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)c[nH]1
| 0
|
PWAUCHMQEXVFJR-IYWNWZSTSA-N
|
O=C(N[C@H](C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@@H]12)c1ccccc1)c1c[nH]ccc1=O
|
Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
| 1
|
XVPRVMIFXXOEFR-UHFFFAOYSA-N
|
c1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
|
CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(=O)CC21C
| 1
|
HUYVOKGTJJWNAG-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1
|
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl
| 1
|
NYFKHZXPXCEMIV-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1
|
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO
| 1
|
MFMZCKHYODAASC-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1
|
COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C
| 1
|
UUXKJWSSCUHNOY-XLJHGZGOSA-N
|
O=C1C=C[C@H]2[C@H]3CC4C=CC=C5O[C@@H]1[C@]2(CCN3)C54
|
NC(=O)c1cn(Cc2c(F)cccc2F)nn1
| 1
|
POGQSBRIGCQNEG-UHFFFAOYSA-N
|
c1ccc(Cn2ccnn2)cc1
|
O=C1NC(=NC2CC2)O[C@H]1c1ccccc1
| 1
|
DNRKTAYPGADPGW-JTQLQIEISA-N
|
O=C1NC(=NC2CC2)O[C@H]1c1ccccc1
|
COc1ccc2c3c1OC1C(O)CCC4(O)C(C2)NCCC314
| 1
|
KFWOOLJUSYSBAD-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
COc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(C)CCC314
| 1
|
LHTAJTFGGUDLRH-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
COC1CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5
| 1
|
QKWBBJJDJIZUKM-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
| 1
|
RBOXVHNMENFORY-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5
| 1
|
AABLHGPVOULICI-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
CN1CCC23c4c5ccc(O)c4OC2C(C)(O)CCC3C1C5
| 1
|
NBKVWIJQJMEQLE-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
CN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5
| 1
|
LNNWVNGFPYWNQE-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5
| 1
|
IJVCSMSMFSCRME-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314
|
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
NZDASSHFKWDBBU-OGNFBWPZSA-N
|
O=C(N[C@H]1C(=O)N2CCS[C@H]12)[C@@H](C(=O)Oc1ccccc1)c1ccccc1
|
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
| 1
|
UXXQOJXBIDBUAC-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)N1CCN(c2ncnc3cc(OCCCN4CCCCC4)ccc23)CC1
|
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]
| 0
|
FLKYBGKDCCEQQM-WYUVZMMLSA-M
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@H]12
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12
| 0
|
DZMVCVMFETWNIU-LDYMZIIASA-N
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@H]12
|
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
| 0
|
MLYYVTUWGNIJIB-BXKDBHETSA-N
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@H]12
|
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
| 0
|
NOCJXYPHIIZEHN-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)c2cc(N3CCNCC3)ccc12
|
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
| 0
|
QKDHBVNJCZBTMR-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)c2cc(N3CCNCC3)ccc12
|
CCC(C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZRIHAIZYIMGOAB-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC1(CC)C(=O)NC(=O)N(C)C1=O
| 1
|
FWJKNZONDWOGMI-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O
| 1
|
VNLMRPAWAMPLNZ-LURJTMIESA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZLUNGGZJSQDFPH-QMMMGPOBSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
| 1
|
BJVVMKUXKQHWJK-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
RAFOHKSPUDGZPR-VOTSOKGWSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KGKJZEKQJQQOTD-ZETCQYMHSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
WEXRUCMBJFQVBZ-ZETCQYMHSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KQPKPCNLIDLUMF-QMMMGPOBSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 1
|
NZXKDOXHBHYTKP-XLLULAGJSA-N
|
O=C1CC(=O)NC(=O)N1
|
CC/C=C(/C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
RAFOHKSPUDGZPR-SREVYHEPSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 0
|
NZXKDOXHBHYTKP-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
| 0
|
FDQGNLOWMMVRQL-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC1(CC)C(=O)NC(=O)NC1=O
| 0
|
FTOAOBMCPZCFFF-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C(C)CCCC)C(=O)NC(=O)N(C)C1=O
| 0
|
SHXBLYBYEGWNLH-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
WEXRUCMBJFQVBZ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
| 1
|
UORJNBVJVRLXMQ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O
| 1
|
ZWGPHQZXAPWKOV-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O
| 1
|
VNLMRPAWAMPLNZ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZLUNGGZJSQDFPH-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O
| 1
|
DYODAJAEQDVYFX-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
| 1
|
UZVHFVZFNXBMQJ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O
| 1
|
YHKPTICJRUESOY-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KQPKPCNLIDLUMF-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
RAFOHKSPUDGZPR-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CC1(C(C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KGKJZEKQJQQOTD-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 1
|
NZXKDOXHBHYTKP-HZMBPMFUSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC[C@@H](CC)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZLUNGGZJSQDFPH-MRVPVSSYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZRIHAIZYIMGOAB-LURJTMIESA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1([C@@H](C)CC)C(=O)NC(=O)NC1=O
| 1
|
BJVVMKUXKQHWJK-ZETCQYMHSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCCC1(CC)C(=O)NC(=O)NC1=O
| 1
|
STDBAQMTJLUMFW-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCCCCC1(CC)C(=O)NC(=O)NC1=O
| 1
|
PSTVHRSUNBSVIJ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCCCCCC1(CC)C(=O)NC(=O)NC1=O
| 1
|
FLJQERBDKWFELA-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCC1(CC)C(=O)NC(=O)NC1=O
| 1
|
XIBUBTQSOGWALU-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC1(C)C(=O)NC(=O)NC1=O
| 1
|
RCFRTWDBBMGLGK-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCCCCCCCC1(CC)C(=O)NC(=O)NC1=O
| 1
|
NTYYDJWPKCQQIB-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=O)N1
|
CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
WEXRUCMBJFQVBZ-SSDOTTSWSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KQPKPCNLIDLUMF-MRVPVSSYSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CC1([C@H](C)CCC)C(=O)NC(=O)NC1=O
| 1
|
KGKJZEKQJQQOTD-SSDOTTSWSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O
| 1
|
BJVVMKUXKQHWJK-SSDOTTSWSA-N
|
O=C1CC(=O)NC(=O)N1
|
C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 1
|
NZXKDOXHBHYTKP-YGRLFVJLSA-N
|
O=C1CC(=O)NC(=O)N1
|
CC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O
| 1
|
ZRIHAIZYIMGOAB-ZCFIWIBFSA-N
|
O=C1CC(=O)NC(=O)N1
|
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
| 1
|
JAQUASYNZVUNQP-USXIJHARSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
|
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
| 1
|
OZYUPQUCAUTOBP-QXAKKESOSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
|
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
| 1
|
IYNWSQDZXMGGGI-NUEKZKHPSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
|
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
| 1
|
MKXZASYAUGDDCJ-CGTJXYLNSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
|
Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
XRCKXULNIUSXFZ-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1ccnn1-c1ccccc1
|
CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@@]12C
| 1
|
DUHUCHOQIDJXAT-MJVNHNRUSA-N
|
O=C1CC2CCC[C@H]2[C@H]2CC[C@H]3CCCCC3[C@@H]12
|
CO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CN
| 0
|
BIDUPMYXGFNAEJ-CSDYNGENSA-N
|
C1CCC(O[C@@H]2CCCCO2)CC1
|
CO[C@@H]1C(N(C)C(=O)CN)[C@@H](O)[C@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@@H](N)[C@@H]1O
| 0
|
BIDUPMYXGFNAEJ-NXTQTNNNSA-N
|
C1CCC(O[C@@H]2CCCCO2)CC1
|
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN
| 0
|
BIDUPMYXGFNAEJ-FFRPCIIESA-N
|
C1CCC(O[C@@H]2CCCCO2)CC1
|
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
| 0
|
SYJXFKPQNSDJLI-HKEUSBCWSA-N
|
C1CCC(O[C@@H]2CCCCO2)CC1
|
CO[C@@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CN
| 0
|
BIDUPMYXGFNAEJ-KQOSWNCQSA-N
|
C1CCC(O[C@@H]2CCCCO2)CC1
|
Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1
| 0
|
PWAUCHMQEXVFJR-PMAPCBKXSA-N
|
O=C(N[C@@H](C(=O)N[C@@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12)c1ccccc1)c1cccnc1
|
CCc1cccc(/N=C(/C)Nc2cccc(CC)c2)c1
| 1
|
KFFBDUUIJZXEMY-UHFFFAOYSA-N
|
C(=Nc1ccccc1)Nc1ccccc1
|
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5
| 1
|
WJBLNOPPDWQMCH-UMSONDCASA-N
|
C=C1CCC2[C@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5
|
C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3C(=C)CC21CC
| 0
|
BOMXWTHINLWJIE-UHFFFAOYSA-N
|
C=C1CC2CCCC2C2CC=C3CC(=O)CCC3C12
|
CN1CC[C@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5
| 1
|
HNDXBGYRMHRUFN-BXCWWVQCSA-N
|
O=C(Oc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4cccnc4)C=C[C@H]4[C@@H](C2)NCC[C@@]341)c1cccnc1
|
OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1
| 1
|
RAAHIUIRJUOMAU-MPUCSWFWSA-N
|
C(\CCN1CCNCC1)=C1/c2ccccc2COc2ccccc21
|
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