SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
CC(C)CC(CN)CC(=O)O | 1 | AYXYPKUFHZROOJ-UHFFFAOYSA-N | null |
CC(C)(O)C(Cl)(Cl)Cl | 1 | OSASVXMJTNOKOY-UHFFFAOYSA-N | null |
O=S(=O)(O)CCS | 0 | ZNEWHQLOPFWXOF-UHFFFAOYSA-N | null |
C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-] | 0 | FAPSXSAPXXJTOU-UHFFFAOYSA-L | null |
O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] | 1 | DFHAXXVZCFXGOQ-UHFFFAOYSA-K | null |
O=S(=O)(O)CC[S] | 1 | VSAHTOPZGFNXJH-UHFFFAOYSA-N | null |
[CH2][C]([CH]CC)CC | 1 | RCZWOYWKKNGSKJ-UHFFFAOYSA-N | null |
CC(C[N+](C)(C)C)OC(N)=O.[Cl-] | 0 | XXRMYXBSBOVVBH-UHFFFAOYSA-N | null |
O=S(=O)([O-])CCS.[Na+] | 0 | XOGTZOOQQBDUSI-UHFFFAOYSA-M | null |
CCCCO | 0 | LRHPLDYGYMQRHN-UHFFFAOYSA-N | null |
CCO | 0 | LFQSCWFLJHTTHZ-UHFFFAOYSA-N | null |
CCC(C)=O | 0 | ZWEHNKRNPOVVGH-UHFFFAOYSA-N | null |
ClCC(Cl)Cl | 0 | UBOXGVDOUJQMTN-UHFFFAOYSA-N | null |
CCCC(C)=O | 0 | XNLICIUVMPYHGG-UHFFFAOYSA-N | null |
CCOC(C)=O | 0 | XEKOWRVHYACXOJ-UHFFFAOYSA-N | null |
F/C=C/O/C=C/F | 1 | JMGNVALALWCTLC-ZPUQHVIOSA-N | null |
O=NN(CCCl)C(=O)NCCCl | 0 | DLGOEMSEDOSKAD-UHFFFAOYSA-N | null |
C=CC#N | 0 | NLHHRLWOUZZQLW-UHFFFAOYSA-N | null |
NCCCS(=O)(=O)O | 0 | SNKZJIOFVMKAOJ-UHFFFAOYSA-N | null |
CCCC(CCC)C(=O)O | 0 | NIJJYAXOARWZEE-UHFFFAOYSA-N | null |
CCCC(C)(COC(N)=O)COC(=O)NC | 0 | MPWSEBACFSFMLW-UHFFFAOYSA-N | null |
FCC(Cl)(Cl)Cl | 0 | ZXUJWPHOPHHZLR-UHFFFAOYSA-N | null |
CC(=O)NC(CCC(N)=O)C(=O)O | 1 | KSMRODHGGIIXDV-UHFFFAOYSA-N | null |
CC(=O)NCCCC(NC(C)=O)C(=O)O | 1 | XUYANFPPYJSBPU-UHFFFAOYSA-N | null |
CC(C)C(Br)C(=O)NC(N)=O | 1 | CMCCHHWTTBEZNM-UHFFFAOYSA-N | null |
BrC(Br)Br | 1 | DIKBFYAXUHHXCS-UHFFFAOYSA-N | null |
CCCCC(CC)CNC(=O)CC(C)O | 1 | WTBQLHRVRKXSPX-UHFFFAOYSA-N | null |
CCC(C)C(CC)C(=O)NC(N)=O | 1 | HLSLSXBFTXUKCY-UHFFFAOYSA-N | null |
ClC(Cl)Cl | 1 | HEDRZPFGACZZDS-UHFFFAOYSA-N | null |
CC=CC(=O)N(CC)C(CC)C(=O)N(C)C | 1 | LSAMUAYPDHUBQD-UHFFFAOYSA-N | null |
ClCCl | 1 | YMWUJEATGCHHMB-UHFFFAOYSA-N | null |
CC=C(CC)C(=O)NC(N)=O | 1 | QCUPYFTWJOZAOB-UHFFFAOYSA-N | null |
FC(F)OC(F)(F)C(F)Cl | 1 | JPGQOUSTVILISH-UHFFFAOYSA-N | null |
C#CC(O)(C=CCl)CC | 1 | ZEHYJZXQEQOSON-UHFFFAOYSA-N | null |
C=C | 1 | VGGSQFUCUMXWEO-UHFFFAOYSA-N | null |
FC(F)(F)C(Cl)Br | 1 | BCQZXOMGPXTTIC-UHFFFAOYSA-N | null |
CC(C)(CO)C(O)C(=O)NCCCC(=O)O | 1 | SBBDHANTMHIRGW-UHFFFAOYSA-N | null |
CCC(C)C(C)(COC(N)=O)COC(N)=O | 1 | LEROTMJVBFSIMP-UHFFFAOYSA-N | null |
CNC(=O)NC(O)C(Cl)(Cl)Cl | 1 | BULMIDNYAWYAMZ-UHFFFAOYSA-N | null |
COC(F)(F)C(Cl)Cl | 1 | RFKMCNOHBTXSMU-UHFFFAOYSA-N | null |
CCCCCNCC(N)=O | 1 | GJNNXIYZWIZFRH-UHFFFAOYSA-N | null |
CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C | 1 | CBDPCXYQNVDTMW-UHFFFAOYSA-N | null |
FCC(F)(F)F | 1 | LVGUZGTVOIAKKC-UHFFFAOYSA-N | null |
CCCCCCC(C)NN | 1 | FODQIVGFADUBKE-UHFFFAOYSA-N | null |
CC(OC(N)=O)C(C)C(C)OC(N)=O | 1 | XAIVVICFVUFHEP-UHFFFAOYSA-N | null |
OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 1 | OKACKALPXHBEMA-UHFFFAOYSA-N | null |
FCOC(C(F)(F)F)C(F)(F)F | 1 | DFEYYRMXOJXZRJ-UHFFFAOYSA-N | null |
FC(Br)C(F)(F)F | 1 | RZXZIZDRFQFCTA-UHFFFAOYSA-N | null |
OCC(Br)(Br)Br | 1 | YFDSDPIBEUFTMI-UHFFFAOYSA-N | null |
ClC=C(Cl)Cl | 1 | XSTXAVWGXDQKEL-UHFFFAOYSA-N | null |
CCOC(N)=O | 1 | JOYRKODLDBILNP-UHFFFAOYSA-N | null |
C=CC(N)CCC(=O)O | 1 | PJDFLNIOAUIZSL-UHFFFAOYSA-N | null |
C=COC=C | 1 | QYKIQEUNHZKYBP-UHFFFAOYSA-N | null |
CCOC(=O)NC(O)C(Cl)(Cl)Cl | 1 | ITMSAWKLJVGBIT-UHFFFAOYSA-N | null |
CC=CC(=O)N(CCC)C(CC)C(=O)N(C)C | 1 | CYZWCBZIBJLKCV-UHFFFAOYSA-N | null |
FC(F)OC(F)C(F)(F)F | 1 | DPYMFVXJLLWWEU-UHFFFAOYSA-N | null |
CCOCC | 1 | RTZKZFJDLAIYFH-UHFFFAOYSA-N | null |
CCCl | 1 | HRYZWHHZPQKTII-UHFFFAOYSA-N | null |
C=COCC(F)(F)F | 1 | DLEGDLSLRSOURQ-UHFFFAOYSA-N | null |
FC(F)OC(Cl)C(F)(F)F | 1 | PIWKPBJCKXDKJR-UHFFFAOYSA-N | null |
COC(F)(F)C(F)Br | 1 | YOQYDUAUSFAUER-UHFFFAOYSA-N | null |
CCC(C)C(CC)C(N)=O | 1 | QRCJOCOSPZMDJY-UHFFFAOYSA-N | null |
O=C(O)CCCCCCCC(=O)O | 0 | BDJRBEYXGGNYIS-UHFFFAOYSA-N | null |
CS(=O)(=O)OCCCCOS(C)(=O)=O | 1 | COVZYZSDYWQREU-UHFFFAOYSA-N | null |
FC(F)(F)CCl | 1 | CYXIKYKBLDZZNW-UHFFFAOYSA-N | null |
C/C=C(\CC)C(=O)NC(N)=O | 1 | QCUPYFTWJOZAOB-HWKANZROSA-N | null |
NCCCNCCSP(=O)(O)O | 0 | JKOQGQFVAUAYPM-UHFFFAOYSA-N | null |
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl | 1 | QVFWZNCVPCJQOP-UHFFFAOYSA-N | null |
O=C(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl | 1 | IEPBPSSCIZTJIF-UHFFFAOYSA-N | null |
C/C=C/C(=O)N(CC)C(CC)C(=O)N(C)C | 1 | LSAMUAYPDHUBQD-RMKNXTFCSA-N | null |
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O | 1 | SBBDHANTMHIRGW-QMMMGPOBSA-N | null |
C/C=C/C(=O)N(CCC)C(CC)C(=O)N(C)C | 1 | CYZWCBZIBJLKCV-RMKNXTFCSA-N | null |
CCC(CO)NCCNC(CC)CO | 0 | AEUTYOVWOVBAKS-UHFFFAOYSA-N | null |
OCC(O)C(O)C(O)C(O)CO | 0 | FBPFZTCFMRRESA-UHFFFAOYSA-N | null |
CC(Cl)(Cl)Cl | 1 | UOCLXMDMGBRAIB-UHFFFAOYSA-N | null |
CCC(C)(C)C | 1 | HNRMPXKDFBEGFZ-UHFFFAOYSA-N | null |
CCCC(C)C | 1 | AFABGHUZZDYHJO-UHFFFAOYSA-N | null |
CCCCCCC | 1 | IMNFDUFMRHMDMM-UHFFFAOYSA-N | null |
CCCCCC | 1 | VLKZOEOYAKHREP-UHFFFAOYSA-N | null |
NC(=O)NO | 1 | VSNHCAURESNICA-UHFFFAOYSA-N | null |
CCCCC | 1 | OFBQJSOFQDEBGM-UHFFFAOYSA-N | null |
CCCO | 1 | BDERNNFJNOPAEC-UHFFFAOYSA-N | null |
NC(N)=O | 1 | XSQUKJJJFZCRTK-UHFFFAOYSA-N | null |
NCC(=O)O | 1 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | null |
NCCC[C@](N)(C(=O)O)C(F)F | 1 | VLCYCQAOQCDTCN-ZCFIWIBFSA-N | null |
O=CN(O)CCCP(=O)(O)O | 0 | GJXWDTUCERCKIX-UHFFFAOYSA-N | null |
CC(=O)NCCCS(=O)(=O)O | 0 | AFCGFAGUEYAMAO-UHFFFAOYSA-N | null |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | 0 | KCXVZYZYPLLWCC-UHFFFAOYSA-N | null |
CC(O)(P(=O)(O)O)P(=O)(O)O | 0 | DBVJJBKOTRCVKF-UHFFFAOYSA-N | null |
NCCC(O)(P(=O)(O)O)P(=O)(O)O | 0 | WRUUGTRCQOWXEG-UHFFFAOYSA-N | null |
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | 0 | ACSIXWWBWUQEHA-UHFFFAOYSA-N | null |
NCCCC(O)(P(=O)(O)O)P(=O)(O)O | 0 | OGSPWJRAVKPPFI-UHFFFAOYSA-N | null |
C[C@@H](C[N+](C)(C)C)OC(N)=O | 0 | NZUPCNDJBJXXRF-LURJTMIESA-O | null |
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C | 0 | RDHQFKQIGNGIED-MRVPVSSYSA-O | null |
CC[C@H](CO)NCCN[C@@H](CC)CO | 1 | AEUTYOVWOVBAKS-AOOOYVTPSA-N | null |
CC(=O)NCCC[C@@H](NC(C)=O)C(=O)O | 1 | XUYANFPPYJSBPU-MRVPVSSYSA-N | null |
CCCC[C@@H](CC)CNC(=O)C[C@@H](C)O | 1 | WTBQLHRVRKXSPX-GHMZBOCLSA-N | null |
CC[C@H](C)[C@@H](CC)C(=O)NC(N)=O | 1 | HLSLSXBFTXUKCY-NKWVEPMBSA-N | null |
CC=CC(=O)N(CC)[C@H](CC)C(=O)N(C)C | 1 | LSAMUAYPDHUBQD-SNVBAGLBSA-N | null |
C/C=C(/CC)C(=O)NC(N)=O | 1 | QCUPYFTWJOZAOB-HYXAFXHYSA-N | null |
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