CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
74,945,366 | N#Cc1ccccc1CSc1nc(N)c(C#N)c(-c2ccc(OC3CCCCC3O)cc2)c1C#N |
56,758,252 | CC(=O)c1c(C)nn(CC(=O)N2Cc3cnc(CC(C)C)nc3C2)c1C |
10,228,787 | O=CN(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(-c3ccco3)cn2)CC1 |
167,124,954 | c1ccc(-c2nc3cc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4oc5ccccc5c4c3s2)cc1 |
58,235,601 | CCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)CC(C)C)n1 |
71,930,052 | CC(C)NC(=O)CN1CCCN(Cc2ccon2)CC1 |
69,869,229 | COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@@H](CCO)CN[C@H]1c1ccccc1 |
21,478,378 | COc1ccc(C(C(=O)O)C(C)(C(=O)O)P(=O)(O)O)cc1OC |
125,067,160 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(F)cc2)cc1 |
22,260,561 | CC1CCCCC1N1CCC(C#N)(NC(=O)C(CC2CCCCC2)NC(=O)N2CCOCC2)CC1 |
98,381,302 | Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccnc3)s2)cc1 |
87,668,921 | CN(C)CN(CCOc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2o1 |
130,469,382 | CSC(C)(C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CC(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(N)=O |
136,352,640 | CCCOc1ccc(-n2c(C)nc(CCC)c(Cc3ccc(-c4ccccc4)c(-c4noc(=O)[nH]4)c3)c2=O)cc1 |
10,461,457 | CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 |
23,449,957 | Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3F)n2)n1C1CCNCC1 |
23,160,410 | O=C(O)NCc1ccnc(F)c1 |
66,675,746 | Nc1ncnn2c(C3CC(O)C3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12 |
97,305,737 | CC(C)(C)C1=C2S[C@@]2(Br)CC=C1 |
4,930,151 | CCNC(=S)Nc1cc(C)cc(C)c1 |
67,729,530 | COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@@]2(C[N+](=O)[O-])O[C@](n3cc(C)c(=O)[nH]c3=O)([Si](C)C)C[C@@]2(O)C(C)(C)C)cc1 |
53,580,649 | COc1ccc(CCC(=O)Nc2ccccc2-c2nncn2C)cc1 |
145,723,236 | Fc1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2s6)[nH]5)C=C4)C=C3)cc1 |
124,997,937 | Cc1[nH]ncc1CN1CCC[C@H](Cc2cc(Nc3cnccn3)ncn2)C1 |
21,972,799 | O=C(O)C(=O)/C=C(/O)c1cc(Cc2ccccn2)c[nH]1 |
87,260,387 | CC(C)(C)OC(=O)NC(C=O)(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
141,510,422 | CC(=O)Oc1ccc(C(=O)OCC2=COC(C)(C)O2)cc1 |
156,452,213 | CC(C)(C)c1cc(-c2ccccc2)nc2c1ccc1ccc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccc(C7C=CC=CC7)cc6)n5)c4)cc3)nc12 |
134,505,779 | CC(=O)N1C[C@H]2[C@H](c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C2(C)C1 |
139,757,067 | COC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O |
156,162,632 | CC(C)c1ccc(C2CCOC2)c(CN)n1 |
117,598,662 | COc1cccc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(C(=O)NC5COC5)c4OC)c4ccccc34)ccn2)c1 |
42,215,035 | COc1cc(OC)c(OC)cc1CN1CCC[C@@](CO)(Cc2ccccc2)C1 |
162,168,383 | C1=NC(Cc2cccc3c2nc2n(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc4n32)=NC1.c1ccc(-c2cc(Cc3cccc4c3nc3n(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5-6)c5ccccc5n43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(Cc3cccc4c3nc3n(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5-6)c5ccccc5n43)c(-c3ccccc3)c(-c3ccccc3)n2)cc1.c1ccc(Cc2cccc3c2nc2n(-c4ccc... |
57,395,483 | COC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)c2ccccc2)CCCC1 |
90,200,469 | COC[C@]1(O)CC[C@]2(Cc3ccccn3)c3cc4cnn(-c5ccnc(C)c5)c4cc3CCC[C@@H]2C1 |
60,120,814 | COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2CNC(=O)c2ccccc2)cc1 |
87,401,773 | C=CC[N+](C)(CCCCCCCCCCCC)Cc1ccccc1 |
69,615,045 | CS(=O)(=O)C[C@H](N)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1 |
97,076,465 | O=C(NCC1CC1)[C@H]1CSCN1C(=O)c1cc2c(s1)CCC2 |
3,479,259 | Nc1ccc([N+](=O)[O-])cc1N(CC(=O)c1ccc(Cl)cc1)S(=O)(=O)C12CCN(CC1)CC2 |
68,429,855 | Cn1c(Nc2ccc(Cl)cc2)nc2cc(Oc3ccnc(C(CCC(N)=O)N4CCOCC4)c3)ccc21 |
2,906,140 | COc1ccc(COc2ccc3ccc(=O)oc3c2)cc1 |
98,383,222 | COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)oc1ccccc12 |
138,648,830 | C=C/C(=C\C)C/C=N/C(C)=C/C=C(\C=C)N(CC1CC1)c1cc(CC)cc(CC)c1 |
98,633,402 | COCCN(C[C@H]1CN(C[C@H](O)COC(C)C)CCO1)C(=O)c1ccccc1 |
17,969,280 | Cc1cccc(C)c1/N=C1\CCCC\C1=N/c1c(C(C)C)cccc1C(C)C |
57,007,993 | COc1ccc(C(C#N)(CCCN(C)CCc2cc(OC)c(OC)cc2C(=O)O)C(C)C)cc1OC |
90,279,168 | COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CCC1CN(C(=O)OC(C)(C)C)C(COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 |
139,329,800 | CCc1ccc(CCCC=Cc2ccc3cc4c(cc3c2)COCC4C=O)cc1 |
140,830,540 | COc1cc(C)c2c(n1)C(=O)NC2 |
161,771,684 | CC(C)(C)c1cc(O)ccc1O.CC(C)(C)c1cc(OCc2ccccc2)ccc1O |
4,129,346 | CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CCc2ccccc2)sc2c1CCC2 |
134,372,627 | C1=C2C(=N1)CC[C@]13CCCC1CCCC2C3 |
164,092,489 | CCc1c2c(nc3ccc(O)cc13)C1=CC3C(COC(=O)[C@@]3(CC)OC(=O)C(N)C(C)C)C(=O)N1C2 |
140,061,424 | CCCC1CCC(C2CCC(C(C(F)F)S(Cl)(Cl)c3ccccn3)CC2)CC1 |
124,105,868 | Cc1cc(Nc2ncn(-c3cnccn3)n2)cc(N2CC3(C2)CN(C(C)C)C3)c1 |
88,387,357 | C=C(C)C(=O)OCCCC(C)CO[Si](OCC(C)C)OCC(C)C.C=CC(=O)OCC[Si](OC(C)C)(OC(C)C)OC(C)C |
161,411,523 | Nc1ccccc1[N+](=O)[O-].c1cscn1 |
18,376,048 | O=C(O)CCCCCCN(Cc1ccc(-c2cnccn2)cc1)S(=O)(=O)c1cccnc1 |
45,849,371 | CC(OC(=O)CCNC(=O)OC(C)(C)C)C(=O)c1ccccc1 |
135,281,595 | CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCNCC1 |
89,870,875 | CCCCc1cc(CN)cc2ccccc12 |
124,301,458 | CC(=O)Nc1ccccc1OC[C@H](O)CO |
138,550,074 | C#CC1(c2ccc3cnn(-c4cc(N5CC6(C(C)(C)O)CC5C6)ncn4)c3c2)CCC1 |
157,794,724 | CN(C)S(=O)(=O)N1CC=C(c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)CC1 |
57,374 | CCCCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1 |
161,982,600 | CC(C)(C)c1cccc(Cl)c1Cl.CC(C)(C)c1cccc(O)c1Cl.CCc1c(OC)cccc1C(C)(C)C.COc1c(C)cccc1C(C)(C)C.COc1c(Cl)cccc1C(C)(C)C.COc1cc(C)cc(C(C)(C)C)c1.COc1cc(Cl)cc(C(C)(C)C)c1.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1Cl.COc1cccc(C(C)(C)C)c1F.COc1cccc(C(F)(F)F)c1C(C)(C)C.COc1cccc(Cl)c1C(C)(C)C.COc1cccc(OC)c... |
159,778,937 | CN1CCN(C(=O)c2cc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nn3c2)CC1.O=S=O |
125,862,541 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 |
135,725,976 | C/C(=N\NC(=O)c1ccccc1C)c1cc(Cl)ccc1O |
159,755,065 | Cc1ncc(CC(=O)CC2CCC(CCN3CCc4sc(C5CCC5(F)F)nc4C3)CC2)s1 |
100,537,458 | CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 |
164,598,106 | Cn1c(=O)c2cc(O)ccc2c2ccc(O)cc2c1=O |
16,010,145 | COc1ccc(CNC(=O)c2cc3sccc3n2Cc2ccc(C)cc2)cc1 |
67,402,055 | O=C(NCc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC2)s1)c1ccc(Cl)cc1 |
141,362,696 | O=C1NCCC1Cc1cncc(N2CCc3cc(Cl)ccc3C2)c1 |
167,460,861 | Nc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2cn[nH]c2)[C@@H](O)[C@H]1O |
891,502 | C[C@@H](Oc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 |
141,952,591 | CC.CCCNCCCCOCc1cc(C(=O)O)cc(-c2cccc(C#N)c2)c1 |
169,690,689 | Cc1cc(NC(=O)c2cccc(N)c2)ccc1-c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4ccc(NC(=O)c5cccc(N)c5)cc4C(F)(F)F)c(C)c3)cc2)cc1C(F)(F)F |
122,537,345 | NCC1O[C@H](OC2C(N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CNC(=S)Nc3cccc(NC(=S)NC[C@H]4O[C@@H](OC5C(O[C@@H]6OC(CN)C(O)[C@H](O)C6N)C(N)C[C@H](N)[C@@H]5O)C(O)C4O[C@@H]4O[C@H](CN)C(O)C(O)C4N)c3)[C@H](O[C@H]3O[C@@H](CN)C(O)C(O)C3N)C2O)C(N)[C@@H](O)C1O |
31,510 | O=[Sn](C1CCCCC1)C1CCCCC1 |
20,662,190 | NCCCN(C(=O)CCC1CCCCC1)C(=O)[C@@H](N)CC1CCCCC1 |
141,401,562 | Cc1ccc(S(=O)(=O)OCCOc2ccc3c(c2)[nH]c2cc(C(N)=O)ccc23)cc1 |
87,655,553 | CCN(S)C(=O)Nc1cnc2ccc(NCCOC)nc2n1 |
161,827,897 | C.C.C.C.C.C.C.C.COCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2 |
87,516,239 | CCCCC(CCCC)(CCCC(=O)O)C(=O)O.CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC |
68,093,632 | Cn1c(=O)c(N2CC=C(P(C)(=O)O)CC2)nc2ccccc21 |
142,606,507 | CCC(/N=C(\C)c1cc2ccccc2c(-c2c(Cl)c(C3=NCCO3)cc3ccccc23)c1OCl)c1ccccc1.c1ccccc1 |
100,545,035 | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 |
21,251,312 | CCOC(=O)c1cc2cc(Br)ccc2n1CC |
145,422,637 | COCCS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)cc1 |
91,668,228 | CCc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1 |
60,000,805 | COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(CNc2cc(NC(C)=O)ncn2)cc1 |
124,698,893 | Cc1ccn2c(=O)c(C(=O)N3CCCC[C@H]3CCC(=O)O)cnc2c1 |
124,102,740 | CCOC(CCCCN)C(N)CC(=O)OCCCC=O |
57,981,653 | CCC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)CC |
146,282,554 | C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCN(C)C3O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@@H]1O |
57,817,667 | CC(C)C(C)CC1(C(=O)O)CC(O)C(C)C(C(O)C(C)O)O1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.