CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,643,533 | C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1C(n1cccn1)CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(n1cccn1)CCC2 |
144,125,475 | Cc1cccc(C)c1Nc1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc12 |
118,761,632 | O=C(NCCN1CCCOC1=O)c1cccc(-c2ccc(CO)cc2CO)c1 |
40,776,691 | Cc1cc(C)n2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)nc2n1 |
155,197,414 | CCn1ccc(-c2nnc(NSC(C)C(OC)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1 |
68,603,119 | CC(C)N(C(C)C)C(C)c1ccc(O[B]Oc2ccc(C(C)N(C(C)C)C(C)C)cc2)cc1 |
144,154,481 | CCc1[nH]c2nc(SC)nc(CCCCCCc3ccco3)c2c1Br |
118,381,217 | O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12 |
139,645,096 | CC(C)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c2)cc1-c1ccccc1 |
162,678,267 | C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4C=[N+](C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12 |
63,051,169 | Fc1cc(CNC2CC2)cc(F)c1F |
89,238,621 | C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCCO4)cc2)C2(CCC2)C1 |
54,469,369 | CN(C)CC(=O)NC(=O)N1CC1C#N |
69,625,035 | CC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=O)[C@H](Br)C[C@H]3[C@H]12 |
167,625,160 | C=Cc1cnc2sc(C)nc2c1 |
160,735,967 | CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cc(Cl)cc(CN3CCCC3)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1CCCC1C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cc... |
68,537,118 | C[C@@H](N)C1C=NC=CC1(Br)C(F)(F)F |
57,559,113 | CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccc(OCCN3CCOCC3)cc21 |
45,818,444 | CC(Cn1cccn1)NC(=O)CCc1ccc(S(N)(=O)=O)cc1 |
161,629,967 | [C-]#[N+]c1nn2c(c1[S+](C)[O-])NC(C)(C)c1ccccc1-2 |
50,756,818 | CC1CCCCC1NC(=O)C1(C)Cn2c(cc3occc32)C(=O)N1Cc1ccc(F)cc1 |
6,604,750 | CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)NC(C)=O |
21,833,182 | CC(C)N1CCN(c2ccc(C(=O)NCCCCCCCCCCCCCCCCCI)cn2)CC1 |
158,700,225 | C=C(C)OC(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C)c3)n2)[C@@H]1C.CNC(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C)c3)n2)[C@@H]1C.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1 |
144,908,545 | CC.Cc1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C |
160,489,914 | CC(=O)CNC(=O)c1c(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2n(C)c1=O.CC(=O)CNC(=O)c1c(O)c2ccc(-c3cnc4ccccc4c3)cc2n(C)c1=O.CC(=O)CNC(=O)c1c(O)c2cccc(C)c2n(C)c1=O.CC(=O)[C@H](C)NC(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O.CC(=O)[C@H](C)NC(=O)c1c(O)c2cccc(C)c2n(C)c1=O.COC(=O)CNC(=O)c1c(O)c2c(Br)cccc2n(C)c1=O.COc1ccc(-c2ccc3c(O)c(C(=O)NCC(C)=O)c(... |
87,723,455 | O=C(Cl)CC1=COCO1 |
156,340,017 | COCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1cc(NC3CN(C(C)=O)C3)nc(N3CCCC3)n1)SC2 |
134,529,770 | c1ccc2c(c1)-c1ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2c1oc1ccccc21 |
57,255,657 | CCCCOCC(COCCCC)OCOC(COCCCC)COCCCC |
68,642,491 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C |
42,646,730 | O=C(Nc1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1cnc2[nH]ccc2c1 |
145,040,171 | CC(C)N1CC(NC(=O)c2cnc(C3CC3)cn2)[C@H](C)C1 |
66,576,278 | COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc(O)c2)[C@@H](O)[C@@]1(C)C#N |
100,382,459 | CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 |
94,090,737 | CC(C)CS(=O)(=O)CC(=O)N1CCC[C@H](C(N)=O)C1 |
161,753,436 | CCc1ccc(OC[C@H](O)CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)cc1.O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(c3cc(Cl)ncn3)CC1)O2.O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(c3cnccn3)CC1)O2 |
58,274,749 | O=C(C1CC1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12 |
152,912,338 | CC(=O)OC1C2CC3C1O[C@H](O)C3C2 |
145,817,310 | C=CC(=O)OCCCCCC(C)(C)C |
41,079,042 | Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 |
68,021,912 | c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2)cc1 |
24,870,274 | CSc1sc(C2=NC(SCC(=O)C(C)(C)C)=NCC2)c2c1C(=O)CC(C)(C)C2 |
138,600,153 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c5ccccc5c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c34)n2)cc1 |
7,316,684 | Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C)C(=O)c1ccccc1F |
67,703,828 | CCC(C)=CC(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 |
391,214 | CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCCCC1)c1ccccc1 |
167,538,379 | CCC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
1,599,419 | Clc1ccccc1/C=C1\CCCC2=C1N=C1SC=C(c3ccccc3)N1[C@H]2c1ccccc1Cl |
148,599,393 | COCCC(NC(=O)OC(C)(C)C)C(F)(F)F |
70,350,927 | Cn1nc2c(c1-c1ccccc1)CCN(C[C@H]1O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]1O)C2 |
155,417,804 | CCC1CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)C2=CCC(SCC(C)C)=CC=C21 |
22,723,247 | CC(=O)SCCN(CCC1CCCCC1)C(=O)NCC(=O)O |
68,249,849 | COc1ccc2c(Oc3cccc(-c4nnc(Nc5cccc(C(F)(F)F)c5)s4)c3)ccnc2c1 |
30,031,332 | CCC[C@@H](NC[C@@H]1CCCO1)C(=O)NN |
69,651,953 | CCOC(=O)CC(=O)Nc1cn[nH]c1CN |
25,676,042 | CC[C@@H](C)c1ccc([C@@H](NC(=O)CCn2ncc(=O)c3ccccc32)c2cccs2)cc1 |
58,866,200 | O=C(Cl)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F |
163,466,835 | Clc1ccccc1-c1ccc2nc(-c3ccccc3)[nH]c2c1 |
57,848,573 | Cc1cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC3)CC2)cc(Cl)c1N |
90,203,900 | CNC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)COC1 |
57,329,967 | CS(=O)(=O)c1cnc(NC(=O)c2ccccc2OC(=O)CCCC(=O)NCCN2CCOCC2)s1 |
5,229,070 | O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 |
157,363,239 | CCC(=NS(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.CCC(=NS(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.CCC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
92,186,860 | Cc1ccc(N2C(=O)CS[C@H]2c2ccc([C@@H]3SCC(=O)N3c3ccc(C)c(F)c3)cc2)cc1F |
97,035,265 | CC1CC(CN)([C@H](O)c2ccc(F)cc2)C1 |
19,362,399 | COC(=O)C1C(OP(=O)(O)c2ccccc2)CC2CCC1N2C |
146,667,231 | C#Cc1cc(OC2CCN(c3ccc(-c4cc(OCC)cn5ncc(C#N)c45)cn3)CC2)ccc1F |
70,117,720 | CCO[Si](CCC(N)C1CCCCC1)(OCC)OC(C)c1ccccc1 |
169,156,670 | Cc1c(C#N)c2c(c3c1[nH]c1ccc(C(C)(C)C)cc13)C1c3ccccc3CC2c2ccccc21 |
157,197,112 | CC(C)(C)c1cccc2c1oc1c(N(c3ccccc3)c3cc4c(c5ccccc35)-c3cc5c(cc3C4(C)C)-c3ccccc3C5(C)C)cccc12.CC(C)c1ccc(N(c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c2cccc3c2oc2ccccc23)cc1.CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(N(c2ccccc2)c2cccc4c2oc2c(-c5ccccc5)cccc24)c2ccccc12)C3(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(N(c2ccccc2)c... |
137,416,601 | Cc1cccc2c1sc1c(N(I)c3ccccc3C(C)C)cccc12 |
5,348,980 | [H]/N=C1C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)/C(=O)N=C2SC(CC)=NN2/1 |
140,057,612 | CCCCN(C(=O)c1ccc(-c2ccc(OCCCCC3CO3)cc2)cc1)c1cccc(OC(=O)c2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)c1 |
130,372,780 | CC(=O)NCCCCCC(=O)c1ccc(CC2CCCN(c3ccccc3C)CC2)c(NC(=O)c2ccc(C)o2)c1 |
16,756,289 | Cc1ccc(NC(=O)C(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1 |
118,510,961 | [N-]=[N+]=N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O |
171,087,996 | O=C(O)C1OC(OC2Nc3ccccc3N(C(=O)CCl)c3ccc(F)cc32)C(O)C(O)C1O |
140,997,917 | NC1=NN(c2cccc(O)c2)C(=O)C1 |
171,104,579 | CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(Br)c2C#N)CC1 |
11,164,297 | COc1ccc(NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc1Cl |
5,120,011 | C=CCNC(=S)Nc1ccc(SC(F)F)cc1 |
142,313,519 | C=C/C=C(/CO)C(=C)O.CC.CC |
45,901,530 | Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)OCC(=O)N1CCN(c2ccccn2)CC1 |
15,470,316 | C[C@H](NCC(O)CN[C@@H](C)c1ccccc1)c1ccccc1 |
58,418,885 | COc1cc(OC)c(P(c2ccc3ccccc3c2O)c2c(OC)cccc2OC)c(OC)c1 |
160,083,600 | C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CCCCC1 |
87,631,599 | CCCCCCCCC(C)SCCN |
90,064,589 | CCCCN(C)C1N(C)[Si]N1C |
7,220,608 | C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C[C@H](C)O1 |
87,129,880 | CCCCCCCCCCCCCCCCOCCCC1(C(=O)[O-])C(F)(F)C(F)(F)C[N+]1(C)C |
162,749,636 | O=S(=O)(CF)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2F)NCC12CC2 |
16,307,969 | O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 |
100,051,063 | COc1ccc(OC[C@H](C)NC(=O)CCc2ccccc2Cl)cc1 |
153,602,766 | COc1ccnc(NC(=O)CCC2/C(=C/O)C(=O)[C@@]3(C)CCC4c5ccccc5CCC4C23)c1 |
87,511,121 | O=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1 |
89,168,365 | [H]/N=N/C1CN(C(=O)OC(=C)C)CC1O |
168,165,517 | Cc1ccc2cc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)C(C)c1ccc3ncccc3c1)CC(=O)N1CCCC(CCO2)C1 |
6,009,222 | C/C(=N/NC(=O)c1ccco1)c1ccc(OCC(N)=O)cc1 |
69,643,660 | COc1nc(N)cc(-c2ccc3cccnc3c2)n1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.