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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