CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
134,470,622 | CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)N(C2(C(=O)N[C@@H](C=O)Cc3ccc4ccccc4c3)CCNCC2)C1=O)C(N)=O |
126,511,917 | CCOC(=O)c1sc(Oc2c(C)nn(C)c2C)c2c1CCCC2=O |
135,517,159 | CCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O |
18,522,818 | C=C(N)c1ccccc1 |
169,998,824 | Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cccc6c7oc8ccccc8c7n-5c46)c3)nc3ccccc23)c2oc3ccccc3c12 |
918,088 | C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCc1ccccc1 |
167,564,310 | Cc1c(C)c2c3cc4c5ccccc5c5c(C)c(C)c6c7cc8c9ccccc9c9c(C)c(C)c%10c%11cc%12c%13ccccc%13c%13c(C)c(C)c%14c%15cc%16c%17ccccc%17c%17c(C)c(C)c%18c%19cc%20c%21ccccc%21c%21c(C)c(C)c%22c%23cc%24c%25ccccc%25c1c1c%24c%24c%23c%23c%25c%22c%21c%20c%20c%19c%19c%21c%18c%17c%16c%16c%15c%15c%17c%14c%13c%12c%12c%11c%11c%13c%10c9c8c8c7c7c9c6c... |
68,116,669 | CCCCCCCCc1ccccc1P(O)(O)(OCCCCCC(C)C)c1ccccc1CCCCCCCC |
94,671,760 | COC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4Cl)nc3c2)C1 |
144,761,456 | C1CCC(C2CCCCC2)CC1.c1ccc(-c2ccccc2)cc1.c1ccc(C2CCCCC2)cc1 |
161,104,731 | C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cc(-c4cncc(F)c4)on3)cnn21.S |
20,536,170 | COCCNc1ccc(Nc2ccc(O)cc2O)cc1 |
169,614,858 | CC(OC1=CC=C(c2cc(-c3ccc(O[C@@H](C)Oc4ccccc4)cc3)cc(-c3ccc(OC(C)Oc4ccccc4)cc3)c2S(=O)(=O)O)CC1)Oc1ccccc1 |
92,676,505 | Cc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 |
28,367,209 | Cc1ccc([C@H](N)c2ccc(Cl)cc2)cc1 |
66,773,330 | c1ccc(C(CCO[Si]c2ccc([Si]OCCC(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1 |
4,349,677 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 |
140,816,539 | CC(=O)OCC1CO[Si](OC(C)=O)(OC(C)=O)OC1 |
129,251,632 | CNCCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl |
2,277,372 | COCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC1=S |
71,393,092 | C=CC(=O)OCCOCCOC(=O)CCCCCCC |
163,298,649 | C#CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1 |
125,763,620 | Cc1cccc(N2C(=O)/C(=C\c3ccccc3F)N=C2c2ccc(F)cc2)c1 |
140,474,743 | CC(C)C(F)(F)Cc1ccc(CC2C(c3cccc(Cl)c3)OC(=O)N2C(=O)OC(C)(C)C)cc1 |
159,260,898 | CC(=O)C=C(C)O.CCC.CF.FF.FF.[BH3-]c1ccccc1.[Ni].c1ccc(-c2cccc(-c3ccccc3)c2/N=C2\SCCS\C2=N/c2c(-c3ccccc3)cccc2-c2ccccc2)cc1 |
40,969,018 | COc1ccc(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccc(OC)cc2)cc1 |
158,700,882 | COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)cc1O.[H][H].[H][H].[H][H] |
118,859,124 | CCC(Nc1nc2ccc(Nc3cc(C(F)(F)F)n(C)n3)cc2n1C)c1ccc(Oc2ncc(C(F)(F)F)cn2)cc1F |
123,497,907 | Cn1c(C(=O)O)cc2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21 |
92,635,811 | CCn1c(C)nc2cc(NC(=O)Cn3cc(C(=O)NC4CCCCC4)ccc3=O)ccc21 |
144,156,495 | CC.CCC1CC(C)(CN)CC2(C1)c1ccccc1-c1c2cc(C)c2cc(-c3ccc(N(CC)CCN)cc3)c(N=O)cc12 |
146,582,333 | C=C/C(C=O)=C\C=C(/C)NSc1cccc2c(=O)[nH]cnc12 |
59,854,871 | NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C(=S)NC1CC1)C3 |
40,972,983 | Cc1ccc(S(=O)(=O)N2CCCN([C@H](C(N)=O)c3ccccc3)CC2)cc1 |
100,239,924 | Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 |
156,839,911 | COCCN(CCOC)c1nc(N2CCN(c3ncn(C)n3)CC2)c2nc(N(CCOC)CCOC)nc(NCc3cccc(Cl)c3)c2n1 |
123,655,644 | NS(=O)(=O)NCCOCC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O |
153,790,512 | CC(=O)C(CCCCC(=O)O)C(=O)c1cnc(Cl)c(Cl)c1 |
58,797,037 | CN(C)CCCNc1nc(CN(C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc12 |
71,926,483 | Cc1nsc(N2CCCN(c3ccc([N+](=O)[O-])nc3)CC2)n1 |
70,282,595 | CC1=Cc2ccccc2N2NN(c3ccc(F)cc3)C(O)=C12 |
57,610,646 | Cc1ccc(-c2ccc3ccc4c(-c5nc6ccc(C)cc6o5)ccc5ccc2c3c54)cc1 |
53,918,440 | Cc1cccc(Cl)c1CC=O |
162,743,684 | CC(C)n1cnc(/C=C/c2csc(NC(=O)c3cccn3CC3CCOCC3)n2)c1 |
157,813,739 | O=C(O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Cl)c23)C1)N(CCO)CCO |
46,073,276 | Cc1cccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)C2CCCC2)CC3)c1 |
144,273,639 | CCCC1C(=O)NN=C(c2ccc3nc(-c4ccc(OC(C)C)cc4)oc3c2)[C@@H]1C |
136,936,879 | CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CC(N)C7)n6)cc45)nc23)CC1 |
53,596,432 | COc1cccc(CSc2nncn2-c2ccc(OC)nc2)c1 |
170,330,890 | COCc1c(Cl)ccc2c1CC(Nc1ccc(C(N(C)C(=O)C3CCSCC3)C(F)(F)F)nc1)C2 |
145,504,038 | NC(=O)c1ccccc1NC1COCC1(F)F |
60,108,368 | COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCCC(F)(F)F)cn3)cc2)CC1 |
145,566,098 | C=C(C(=O)C1CC1)/C1=c2\c3c(cc\c2=C(/C)C(=C)c2cc4c(cc2CCCC1)OCO4)OCO3.CC |
58,428,557 | O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1sc(CSc2ccccc2)nc1C(F)(F)F |
145,078,855 | C[C@]1(F)C(n2ccc(=O)[nH]c2=O)OC(COP(N)(=O)Oc2ccccc2)[C@H]1O |
2,331,436 | Cc1ccc([C@@H](NC(=O)N(C)Cc2ccccc2)C(Cl)Cl)cc1F |
41,005,479 | Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1 |
21,077,697 | CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCNCC(=O)c2ccc(C)c(C)c2)C(=O)N1 |
92,984,584 | CCN1CCN(C(=O)[C@@H](C)N2CCN(c3ccccc3F)CC2)CC1 |
13,548,012 | C=C(CC(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1 |
1,368,695 | CCN(CC)C(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 |
145,063,292 | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC5CCC(C4)O5)cn3)nc2n(C2CCCC2)c1=O |
88,101,796 | CCCC(P(CC)CC)P(O)OCC |
57,294,391 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
122,555,606 | C=C(C)C(=O)OCCOC(=O)NCCCCCCCCCC |
89,836,310 | COc1cccc(C(=O)NC2CC[C@@H]3Oc4ccc(Br)cc4C4(CSC(N)=N4)[C@H]3C2)n1 |
136,659,347 | COc1c/c(=C2/N=c3ccccc3=C2C=O)[nH]c1=Cc1[nH]c(C)cc1C |
13,750,817 | CCn1c(C)c(C(OC)c2cccs2)c2ccccc21 |
121,327,817 | CC(CCCN=[N+]=[N-])CCC1(N=O)CC1 |
58,548,771 | C=CCOCC1CCC(=O)CC1 |
68,157,638 | Nc1ccccc1-c1c(Cl)cccc1[N+](=O)[O-] |
146,666,677 | CN1CC2(CC(O)CS2(=O)=O)C1 |
88,487,789 | C#CCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H](OCc1ccc(F)cc1)CN2C(=O)OCc1ccccc1 |
141,186,821 | Clc1ccc([C@@H]2CN(Cc3ccc(COc4cccnc4)cc3)CO2)cc1 |
144,591,940 | [H][H].c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5ccc6c7[nH]c8ccccc8c7ccc65)ccc43)n2)cc1 |
100,034,080 | COc1cccc(-c2noc(CNC(=O)CC(c3ccccc3)c3ccccc3)n2)c1 |
58,373,773 | CC(C)[n+]1coc2ccccc21 |
89,721,167 | CC1=CC(C)=[N+]2C1=C(CCC(=O)ON1C(=O)CCC1=O)c1c(C)cc(C)n1[B-]2(F)F |
76,327,241 | CS(=O)(=O)c1ccc(/C=C(\c2ccccc2)c2ccc(F)cc2)cc1 |
157,180,686 | COCOc1c(OC)c(C)cc2c1[C@@H]1C3C[C@]4(O)C(=O)C(C)=C5OCOC5=C4[C@H](COC(=O)/C(CSCC4c5ccccc5-c5ccccc54)=N\OC)N3[C@@H](C#N)[C@H](C2)N1C |
153,372,186 | C[C@@H](NC(=O)CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 |
16,719,337 | CCN1CCCC[C@@H]1[C@H](C)c1ccccc1 |
129,358,790 | CO[C@H](c1ccccc1Cl)[C@H](C)NC(=O)CN1CCCCC1=O |
169,156,287 | CCCCN(C)CC1=CN(C)CC=C1c1ccc2c(N[C@@](C)(CO)CCCC)nc(N)nc2c1 |
46,906,163 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
141,428,326 | COC(=O)[C@@H]1C[C@@H](C(=O)NC2CC2)CN1 |
138,558,972 | CCOC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1 |
69,245,662 | O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1 |
170,540,718 | O=C(Nc1ccccc1)C1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12 |
59,624,411 | C#CCNc1cc(NC2CC2)c2ncc(C(=O)Nc3ccncc3F)n2n1 |
41,273,943 | C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 |
71,387,755 | Cc1ccc(C(Cc2ccccc2)NC(=S)S)cc1C |
143,498,593 | Cc1cccc(C2=C(\C3=CN(/N=C\N)CC=C3)NCCc3cc(O)ccc3/C=N\2)n1 |
88,597,827 | CCCCCCCCCCCCCC(=O)O.[Ba].[Cd] |
14,284 | CN(C)c1ccncc1 |
21,528,292 | COC1(c2cc(C)ccc2C)CCC(=O)CC1 |
6,058,013 | CCOC(=O)Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2 |
59,506,296 | [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCC(OC)CC3)c(Br)c2)cc1 |
97,816,961 | Cc1ncc(CN2CCOC[C@H]2CC(=O)c2cccs2)s1 |
60,032,291 | NC(=O)Nc1cn(-c2ccc(-c3cccc(O)c3)c(F)c2)nc1C(N)=O |
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