CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,126,863 | CCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(OC)cc3)c(=O)c2c1C |
19,767,801 | O=C(O)c1cc(Cl)ccc1CS |
161,297,313 | C=C1CCC(O[Si](C)(C)C(C)(C)C)C/C1=C/CO.C=C1CCC(O[Si](C)(C)C(C)(C)C)CC12OC2CO |
156,219,553 | COc1cc(C)c(-c2cn3ccc(N4CCN(SC5CC5)CC4)cc3n2)cc1Cl |
1,862,093 | CC(C)Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3OC(F)F)n2)cc1 |
100,457,242 | CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C |
87,580,888 | CCOc1cc(/C(=C(/C=O)S(=O)(=O)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1O |
3,881,865 | COc1cc(Br)c(C(=O)CC[N+](C)(C)Cc2ccccc2C)cc1OC |
40,176,657 | Cc1nc2nc(S[C@@H](C)c3nc(-c4ccncc4)no3)nn2c(C)c1C |
90,081,944 | CNC(=O)c1ccc(OC)c(C)c1N |
46,501,550 | O=C(Oc1ccc(/C=N/c2cccc(Br)c2)cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Br)c3)cc2)c([N+](=O)[O-])c1 |
66,439,842 | CC(C)c1[nH]ncc1CN |
6,082,338 | COc1cccc(-c2c(C(=O)N/N=C\c3cccc(F)c3)nnn2-c2nonc2N)c1 |
166,743,432 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7ccc(-c8cccc9ccccc89)cc7)c6c45)n3)cc2)cc1 |
156,582,041 | CO[C@H](C)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C |
76,961,016 | Oc1cc2c(cc1O)[C@H](COc1ccc(Cl)cc1)NCC2 |
157,100,432 | C=C.CCCCCCON(CCCCCCO)c1cccc(O)c1.CCCCCON(CCCCCO)c1cccc(O)c1.CCCCON(CCCCO)c1cccc(O)c1.CCCON(CCCO)c1cccc(O)c1.CCN(CCCN)c1cccc(O)c1.CCN(CCN)c1cccc(O)c1.CCN(CN)c1cccc(O)c1.CN(CCCCCCN)c1cccc(O)c1.CN(CCCCCN)c1cccc(O)c1.CN(CCCCN)c1cccc(O)c1.CN(CCCN)c1cccc(O)c1.CN(CCN)c1cccc(O)c1.CN(CN)c1cccc(O)c1.OCCN(O)c1cccc(O)c1 |
124,539,513 | CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)cc(OC)c3O)c2=O)=N1 |
265,144 | O=C(O)C12CC=CCC1(C(=O)O)CC=CC2 |
100,449,770 | CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 |
125,820,863 | COc1cc(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)c1O |
168,263,484 | CC.CCCCCN(CCC)c1ccc2nc(C)cc(CC)c2c1 |
24,635,614 | CCc1ccc2c(CC(=O)Nc3ccc(C(=O)NC)cc3)coc2c1 |
135,136,566 | COC(=O)C(C)(C)C(OC/C(N)=C/N(N)Cc1cccc(-c2ccnc(C(=O)O)c2)c1)c1ccc(C)c(CNS(=O)(=O)c2ccccc2OC(C)C)c1 |
118,519,893 | CC(C)(C)[C@@H]1C(n2nc(C(=O)c3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O |
142,940,636 | CC.Cc1ccc(-c2c(C)cccc2C)s1 |
126,233,451 | CCCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl |
88,521,636 | COc1cccc(C(C)(C(C)/C=C/c2ccccc2)N(C)CCc2ccc(OC)c(OC)c2)c1 |
100,712,203 | COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)c1 |
1,498,866 | COC(=O)COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1Br |
1,043,726 | CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@]12C(=O)Nc1ccccc12 |
92,172,228 | CCOC(=O)[C@@H](C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |
67,017,643 | C=CCc1ncc(N)c(C(=O)O)n1 |
146,210,297 | COCC[N+]1(O)CC[N+](C)(O)CC1 |
139,811,252 | O=C(S)CCCC12CN(Cc3ccccc3)CC1C1(c3ccccc3)CCC2c2ccccc21 |
159,771,363 | O=[N+]([O-])c1ccccc1/N=C/c1ccccc1.c1ccc(N2Nc3ccccc3N2)cc1 |
68,854,701 | CCCCCOC(CCCCC)N1CCCCC1 |
134,401,970 | CC(C)C1=C2CN(C#N)CCN2C(C(C)(C)C)=N[C@H]1C |
67,813,660 | CC(CCCN1CC(O)C1)N(C)C(=O)c1cccc(C(F)(F)F)c1 |
66,620,481 | NN(C(=O)C1CC2(CC2)CN1C(=O)OCc1ccccc1)c1cccc(Br)c1 |
130,332,000 | CC1CCCN1CCc1ccc(-c2ccc(C3(C(=O)NCC[C@@H](C(=O)O)C(C)(C)C)CCCC3)cc2)cc1 |
979,944 | COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1cc(OC)c(O)c(Br)c1Cl |
134,444,185 | CCc1cc(C(C)SS)cc(CC)c1C#N |
87,961,711 | C=C(CCC)C(=O)O[Si](OCCCC)(OCCCC)OCCCC |
136,422,133 | CCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c3ccccc23)c(OC)cc1O |
89,935,377 | COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)C2CC2)c2ccccc2)C1 |
25,798,186 | CCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 |
161,979,279 | Brc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 |
42,885,995 | CCc1nn2c(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)nc2s1 |
94,419,887 | CC(C)[C@@]1(C)C[C@H]1N |
100,136,448 | Cc1cccc(CSCC(=O)NCCSc2ccc(Cl)cc2)c1 |
146,484,223 | C[C@H]1c2ccc(NC(=O)CCCCCCC[P+](C)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 |
136,052,407 | CCc1cc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1 |
19,351,121 | O=C(NO)c1ccc(C(=O)NOCc2ccc3sccc3c2)cc1 |
142,390,548 | CC.c1ccc(OCCOCCc2ccon2)cc1 |
68,165,541 | COC(=O)c1cc(Cl)c(-n2cnc(C)c2)cn1 |
137,509,666 | CC(C)OC(=O)OCOP(=O)(OCOC(O)OC(C)C)OC[C@@]1(CCl)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12 |
68,406,884 | CCc1nc2n(n1)Cc1c(C)ncn1-c1cccc(F)c1-2 |
161,557,369 | Brc1cccc(-c2cccc3c2sc2ccccc23)c1.Brc1cccc(Br)c1.OB(O)c1cccc2c1sc1ccccc12 |
158,182,338 | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1N2c1ccccc1.Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(C)ccc1N2C(C)(C)C.Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(C)ccc1N2c1ccccc1.c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.c1ccc(N2c3ccc... |
59,504,762 | CCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(C)cc1 |
42,497,333 | N#CC1=C(SCC(=O)Nc2nc3ccccc3s2)NC(=O)[C@H](C#N)[C@H]1c1ccccc1Cl |
144,676,073 | C/C(O)=P\OCCCCCCN |
53,053,809 | CC1CCN(c2nn3c(C(=O)NCc4ccccc4F)cc(=O)nc3s2)CC1 |
122,519,003 | CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(CO)CO)CC3)c(Br)cc2c1=O |
165,120,778 | C=C(OC(C)C)C1=CCCCC1SNc1ccc(CNC(C)=O)cc1F |
156,764,070 | CC(O)(CC(F)(F)F)c1ccccc1F |
98,123,222 | COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3n2)c1 |
68,805,573 | COc1ccc(-c2cc3c(C)cccc3cn2)cc1OC |
20,242,801 | Cc1ccc(C(C#N)c2cc(Cl)c(NC(=S)NC(=O)c3c(F)cccc3F)cc2Cl)cc1 |
118,872,484 | C[C@]12CC[C@H](N(CCCN3CCOCC3)C(=O)O)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12 |
89,227,790 | [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)cc(Br)c1O |
134,216,223 | [H]/N=C/c1c(N2CCOCC2)cc(-c2cc(C)cc(OCC(O)CN)c2)nc1NC(C)C |
58,632,522 | CCCCOC(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2 |
11,848,407 | CN1c2ccccc2Nc2cc(OCCCCCC(=O)NO)ccc2S1(=O)=O |
142,650,101 | Oc1c(Cl)cc(Cl)cc1-c1cc2ccccc2[nH]1 |
87,389,644 | CCCCCCCCCCCCCCCCN[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O |
121,289,907 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(C)Cc2cn(CCNCc3ccccc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO |
124,550,342 | CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C |
125,552,690 | COc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccccc1Cl |
9,045,351 | CCOc1ccccc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C |
87,096,438 | Cc1cc(-c2cccc(/C(CCc3ccc(C(=O)NC4CCC(C(=O)O)CC4)cc3)=N\O)c2C)ccn1 |
157,521,425 | FCCOCC[P+](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 |
123,487,907 | CC(NC(=O)N1CCN(c2ncnc3cc(C4=CCNCC4)sc23)CC1(C)C)c1cccc(Cl)c1 |
3,090,144 | CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1 |
167,461,267 | Nc1ncnc2c1ccn2C1CCC(c2cccc(-c3cscn3)c2)C1 |
10,222,169 | CC(O)c1ccc(CNC(=O)c2cncnc2Oc2ccc3c(c2)OCO3)cc1 |
92,869,641 | Cc1nc2ccccc2n(CCC(=O)NCC[C@@H](C)N2CCCC2)c1=O |
4,071,427 | CCCn1cnc2sc(C(=O)Nc3cccc(C)c3)c(C)c2c1=O |
58,421,714 | O=[N+]([O-])c1ccc(F)cc1OC1CCCC(O)C1 |
67,489,772 | CC(C)(C)CN1CCC(c2cc(C3C=C(Cl)C=C(Cl)C3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1 |
53,868,920 | O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNC[C@H]1Cc1ccc(C(F)(F)F)cc1 |
71,319,470 | CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCC |
89,531,606 | COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5c(c4)C=NC5=O)c3)nn3ccnc23)nc1OC |
71,824,391 | CCc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2C)cc1 |
144,239,393 | Cc1cc(C(C)C)cc(C)c1S |
125,795,977 | COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1Br |
87,485,786 | COC1=CC(OC)(OC)CC(/C=C/C(=O)O)=C1 |
124,547,170 | Fc1cc(F)cc([C@@]2(F)CCNC2)c1 |
12,547,582 | CC(O)C1C2C=CC(C2)C1O |
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