SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1 | 1 | XEEQGYMUWCZPDN-WFASDCNBSA-N | c1ccc2c(C[C@@H]3CCCCN3)ccnc2c1 |
CC(Cc1ccccc1)N1CC(NC(=O)Nc2ccccc2)[O+]N1 | 1 | UVFJXSLWFRQJMC-UHFFFAOYSA-N | O=C(Nc1ccccc1)NC1CN(CCc2ccccc2)N[O+]1 |
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C | 0 | IUPCWCLVECYZRV-UHFFFAOYSA-N | O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCCCO2)CCC1 |
OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | 1 | OJYGBLRPYBAHRT-YCNXOVPFSA-N | C1C[C@H]2OCO[C@H]2O1 |
C=C1C[C@H](C)[C@@H]2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1 | 1 | AZJPPZHRNFQRRE-JRZBMDTDSA-N | C=C1CC[C@@H]2C3Cc4ccccc4C2(CCN3CC2CCC2)C1 |
CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | 1 | SVFXPTLYMIXFRX-UHFFFAOYSA-N | c1ccc(C2CCc3ccccc32)cc1 |
COC1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)O)C(C)(C)SC21 | 0 | BVCKFLJARNKCSS-UHFFFAOYSA-N | O=C(Cc1ccsc1)NC1C(=O)N2CCSC12 |
CCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C | 1 | OMRZBNMXSQDTGA-UHFFFAOYSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | 0 | HBNPJJILLOYFJU-XLTVJXRZSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C | 0 | HBNPJJILLOYFJU-UHFFFAOYSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | 0 | HBNPJJILLOYFJU-VMPREFPWSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
CCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | 1 | OMRZBNMXSQDTGA-URLMMPGGSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C | 0 | HBNPJJILLOYFJU-FQLXRVMXSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | 0 | HBNPJJILLOYFJU-URLMMPGGSA-N | c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 | 1 | FSVJFNAIGNNGKK-KRWDZBQOSA-N | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 |
CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@]21C | 0 | GVEAYVLWDAFXET-VWLGHFTBSA-N | C1CC[NH+]([C@@H]2CC[C@H]3CC[C@H]4[C@H]5C[C@@H]([NH+]6CCCCC6)CC5CC[C@H]4C3C2)CC1 |
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C | 0 | BIDNLKIUORFRQP-UHFFFAOYSA-N | O=C(C[PH](=O)CCCCc1ccccc1)N1CCC(C2CCCCC2)C1 |
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | 1 | NETZHAKZCGBWSS-CEDHKZHLSA-N | c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)N(CC2CCC2)CC[C@@]341 |
Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | 1 | NETZHAKZCGBWSS-QANQIFJLSA-N | c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)N(CC2CCC2)CC[C@@]341 |
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1 | 0 | ZKUDBRCEOBOWLF-UHFFFAOYSA-N | O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccon2)cc1 |
NC(=O)C1C=CN(CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1 | 0 | CYKWRFPOTZYTLZ-HNAYVOBHSA-N | O=C(Cc1cccs1)N[C@H]1C(=O)N2C=C(CN3C=CCC=C3)CS[C@H]12 |
CC1=C2C(c3cccc(Cl)c3)=NCCN=C2N(C)N1 | 1 | CJGOZEVWXQGMCS-UHFFFAOYSA-N | C1=C2C(=NCCN=C2c2ccccc2)NN1 |
CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@H](Cc2ccccc2)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 0 | NCDNCNXCDXHOMX-YHIGAFCSSA-N | O=C(CNC(=O)NCc1cscn1)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |
C=C(C)C(=O)C(=CC(=O)O)OC | 1 | VOUGEZYPVGAPBB-UHFFFAOYSA-N | null |
CCOC(=O)C(N)C=C(C)CP(=O)(O)O | 1 | OKDOWCKDTWNRCB-UHFFFAOYSA-N | null |
NCCCC(N)(C(=O)O)C(F)F | 1 | VLCYCQAOQCDTCN-UHFFFAOYSA-N | null |
CC(=CC(N)C(=O)O)CP(=O)(O)O | 1 | BDYHNCZIGYIOGJ-UHFFFAOYSA-N | null |
CC(O)=NO | 0 | RRUDCFGSUDOHDG-UHFFFAOYSA-N | null |
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C | 0 | OCSMOTCMPXTDND-UHFFFAOYSA-N | null |
O=C(C(O)CO)C(O)CO | 0 | WXYXERHRDKEISL-UHFFFAOYSA-N | null |
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC | 0 | SSQPWTVBQMWLSZ-UHFFFAOYSA-N | null |
CCCCCCCCC=CCCCCCCC(N)(C=O)CO | 0 | BQTSPRJGHSTJPS-UHFFFAOYSA-N | null |
CC(=O)OC(CC(=O)O)C[N+](C)(C)C | 0 | RDHQFKQIGNGIED-UHFFFAOYSA-O | null |
CC(C)(O)C(F)(F)F | 1 | OCGWWLDZAFOHGD-UHFFFAOYSA-N | null |
CCC(C)CC | 1 | PFEOZHBOMNWTJB-UHFFFAOYSA-N | null |
CCCC(C)CC | 1 | VLJXXKKOSFGPHI-UHFFFAOYSA-N | null |
CC[C@@H](CO)NCCN[C@@H](CC)CO | 0 | AEUTYOVWOVBAKS-UWVGGRQHSA-N | null |
O=C(O)P(=O)(O)O | 1 | ZJAOAACCNHFJAH-UHFFFAOYSA-N | null |
NC(CO)(CO)CO | 0 | LENZDBCJOHFCAS-UHFFFAOYSA-N | null |
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO | 0 | FBPFZTCFMRRESA-BXKVDMCESA-N | null |
FC(F)(F)[C@@H](Cl)Br | 1 | BCQZXOMGPXTTIC-PVQJCKRUSA-N | null |
F[C@@H](Br)C(F)(F)F | 1 | RZXZIZDRFQFCTA-PVQJCKRUSA-N | null |
FC(F)(F)C[C@@H](Cl)Br | 1 | HHORFCCGNBAAOU-UWTATZPHSA-N | null |
F[C@@H](Br)CC(F)(F)F | 1 | BVMTUIGOAGPZCK-UWTATZPHSA-N | null |
CCCCNC(=O)OCC(C)(CCC)COC(N)=O | 1 | PRBORDFJHHAISJ-UHFFFAOYSA-N | null |
CC(C)CO | 1 | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N | null |
CCC(C)[C@H](CC)C(=O)NC(N)=O | 1 | HLSLSXBFTXUKCY-MLWJPKLSSA-N | null |
C[N+](C)(C)CCO | 1 | OEYIOHPDSNJKLS-UHFFFAOYSA-N | null |
CN(C)CCO | 1 | UEEJHVSXFDXPFK-UHFFFAOYSA-N | null |
CCC(C)(CC)OC(N)=O | 1 | SLWGJZPKHAXZQL-UHFFFAOYSA-N | null |
C#CC(O)(/C=C/Cl)CC | 1 | ZEHYJZXQEQOSON-AATRIKPKSA-N | null |
CCCC(C)(COC(N)=O)COC(N)=O | 1 | NPPQSCRMBWNHMW-UHFFFAOYSA-N | null |
C#CC(C)(O)CC | 1 | QXLPXWSKPNOQLE-UHFFFAOYSA-N | null |
CCN(CC)C(=S)SSC(=S)N(CC)CC | 1 | AUZONCFQVSMFAP-UHFFFAOYSA-N | null |
FC(F)(Cl)C(F)(F)Cl | 1 | DDMOUSALMHHKOS-UHFFFAOYSA-N | null |
CCC(Br)(CC)C(=O)NC(=O)NC(C)=O | 1 | SAZUGELZHZOXHB-UHFFFAOYSA-N | null |
CC(=O)N[C@@H](CCC(N)=O)C(=O)O | 1 | KSMRODHGGIIXDV-YFKPBYRVSA-N | null |
CCC(C)(C)O | 1 | MSXVEPNJUHWQHW-UHFFFAOYSA-N | null |
CC(C)[C@H](Br)C(=O)NC(N)=O | 1 | CMCCHHWTTBEZNM-BYPYZUCNSA-N | null |
CCCC[C@H](CC)CNC(=O)C[C@H](C)O | 1 | WTBQLHRVRKXSPX-QWRGUYRKSA-N | null |
C[C@@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl | 1 | QVFWZNCVPCJQOP-WDSKDSINSA-N | null |
C/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C | 1 | LSAMUAYPDHUBQD-ZKXNXJMVSA-N | null |
CCC(Br)(C(N)=O)C(C)C | 1 | YQZUCYWIGWXZQO-UHFFFAOYSA-N | null |
CC[C@H](C)C(C)(COC(N)=O)COC(N)=O | 1 | LEROTMJVBFSIMP-ZETCQYMHSA-N | null |
CC[C@H](C)C(C)(COC(N)=O)COC(=O)NC(C)C | 1 | CBDPCXYQNVDTMW-NKUHCKNESA-N | null |
CCCCCC[C@H](C)NN | 1 | FODQIVGFADUBKE-QMMMGPOBSA-N | null |
CC([C@H](C)OC(N)=O)[C@H](C)OC(N)=O | 1 | XAIVVICFVUFHEP-WDSKDSINSA-N | null |
O[C@@H](OCC(CO[C@H](O)C(Cl)(Cl)Cl)(CO[C@H](O)C(Cl)(Cl)Cl)CO[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 1 | OKACKALPXHBEMA-XAMCCFCMSA-N | null |
CC(C)(C)C(=O)NCCCC(=O)O | 1 | SRPNQDXRVRCTNK-UHFFFAOYSA-N | null |
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC | 1 | CESKLHVYGRFMFP-UHFFFAOYSA-N | null |
OC(Br)(Br)CBr | 1 | NUBMPIKHQPKNNS-UHFFFAOYSA-N | null |
O=P(O)(O)OCC(Cl)(Cl)Cl | 1 | YYQRGCZGSFRBAM-UHFFFAOYSA-N | null |
CCCC(CCC)(CCC)C(N)=O | 1 | ACBLZFZDCOGNHD-UHFFFAOYSA-N | null |
CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C | 1 | DJEFRLDEQKSNLM-UHFFFAOYSA-N | null |
C=C[C@@H](N)CCC(=O)O | 1 | PJDFLNIOAUIZSL-RXMQYKEDSA-N | null |
CCOC(=O)N[C@@H](O)C(Cl)(Cl)Cl | 1 | ITMSAWKLJVGBIT-VKHMYHEASA-N | null |
CCC(Br)(CC)C(=O)NC(N)=O | 1 | OPNPQXLQERQBBV-UHFFFAOYSA-N | null |
CCC[C@@H](O)Cl | 1 | LVZIWKFQFKNSMO-SCSAIBSYSA-N | null |
C/C=C/C(=O)N(CCC)[C@@H](CC)C(=O)N(C)C | 1 | CYZWCBZIBJLKCV-LAHYYIKRSA-N | null |
COC(F)(F)[C@@H](F)Br | 1 | YOQYDUAUSFAUER-UWTATZPHSA-N | null |
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC | 1 | LKACJLUUJRMGFK-UHFFFAOYSA-N | null |
C=CCC(CC)(CC)C(N)=O | 1 | LOMDVEFCNVDZMZ-UHFFFAOYSA-N | null |
CCC(C)[C@H](CC)C(N)=O | 1 | QRCJOCOSPZMDJY-MLWJPKLSSA-N | null |
CCCC(CCC)C(N)=O | 1 | OMOMUFTZPTXCHP-UHFFFAOYSA-N | null |
N#[N+][O-] | 1 | GQPLMRYTRLFLPF-UHFFFAOYSA-N | null |
FC(F)OC(F)(F)[C@@H](F)Cl | 1 | JPGQOUSTVILISH-PVQJCKRUSA-N | null |
FC(F)O[C@@H](Cl)C(F)(F)F | 1 | PIWKPBJCKXDKJR-PVQJCKRUSA-N | null |
CC(C)(C)O | 1 | DKGAVHZHDRPRBM-UHFFFAOYSA-N | null |
COC(C)=O | 1 | KXKVLQRXCPHEJC-UHFFFAOYSA-N | null |
CC(=O)OC(C)C | 1 | JMMWKPVZQRWMSS-UHFFFAOYSA-N | null |
CC(=O)OCC(C)C | 1 | GJRQTCIYDGXPES-UHFFFAOYSA-N | null |
CCC(C)CO | 1 | QPRQEDXDYOZYLA-UHFFFAOYSA-N | null |
CC(=O)OCCC(C)C | 1 | MLFHJEHSLIIPHL-UHFFFAOYSA-N | null |
FC(F)O[C@@H](F)C(F)(F)F | 1 | DPYMFVXJLLWWEU-PVQJCKRUSA-N | null |
CCC(C)(C)OC | 1 | HVZJRWJGKQPSFL-UHFFFAOYSA-N | null |
CCC[C@@H](C)CC | 1 | VLJXXKKOSFGPHI-ZETCQYMHSA-N | null |
CC(=O)NCCC[C@H](NC(C)=O)C(=O)O | 1 | XUYANFPPYJSBPU-QMMMGPOBSA-N | null |
OC(O)C(Cl)(Cl)Cl | 1 | RNFNDJAIBTYOQL-UHFFFAOYSA-N | null |
CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O | 1 | SBBDHANTMHIRGW-MRVPVSSYSA-N | null |
CNC(=O)N[C@@H](O)C(Cl)(Cl)Cl | 1 | BULMIDNYAWYAMZ-REOHCLBHSA-N | null |
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