CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
95,584,286 | Cc1nnc(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)n1C |
279,885 | O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccnc1 |
28,306,382 | Cc1ccc(N)cc1NC(=O)c1cccc(OCCC(C)C)c1 |
60,139,785 | C[C@H](OCc1ccccc1)C(C)(C)C |
100,167,587 | COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 |
18,519,844 | CN(C)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 |
100,034,786 | CCSCCC(=O)N[C@@H](c1ccc(OC)nc1)C1CC(O)C1 |
136,348,331 | O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)ccc1-c1noc(=O)[nH]1 |
129,290,949 | N#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2)cc(-n2c3ccccc3c3ccccc32)c1 |
44,337,511 | C[C@]12CCC3C(CC[C@@H]4CC(O)=CC[C@]34C)C1CCC2=O |
157,622,568 | C1CCOC1.CCCCCCc1cc(C)nc2c1ccc1c(CCCCCC)cc(C)nc12.Cc1cc(Cl)c2ccc3c(Cl)cc(C)nc3c2n1 |
163,526,763 | Cc1ccc(-c2ccc(C(=O)OC(c3ccccc3)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)cc1 |
71,910,239 | COc1cccc2c1CCCCN2Cc1ccc(-n2ccnc2)nc1 |
53,300,931 | CC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(c2ccccn2)CC1 |
21,993,544 | Fc1cccc(Nc2ccccn2)c1F |
132,070,213 | CC(C)c1cc(C(=O)N2CCC(NC(=O)c3ccc4[nH]ccc4n3)C2)n[nH]1 |
1,434,706 | COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1 |
129,312,290 | CC1C=Cc2c1ccc1c2OC2C3=C(C=CC2c2cc(-c4cccc5c4NCC=C5)ccc2-1)C(C)(C)CC3 |
118,434,876 | COC(=O)C(CCNC(=O)OC(C)(C)C)NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cncc(C#N)c1 |
22,148,578 | Cc1cc(C)cc(CC(=O)N/C(=C/c2ccc(Oc3ccccc3Br)cc2)C(=O)O)c1 |
7,585,414 | Cc1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1Cl |
140,320,822 | Cc1ncccc1-c1cnc(OC(C)C)c(N2CCOCC2)c1 |
156,172,248 | CCc1ccc(N2CCOC[C@H](O)C2)cn1 |
7,384,444 | CC(C)(C)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 |
118,552,680 | Cc1cccc(-c2ccc3nc(-c4cc(-c5ccncc5)cc(-c5cccnc5)c4)nc(-c4ccccc4)c3c2)c1 |
121,262,728 | CCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1 |
87,075,411 | COC1=C2O[C@H]3C(=O)C=C(SCCS(=O)(=O)O)[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C |
156,566,236 | C=C/C=C/N/C(=N/C)OCC |
166,757,611 | CCCCCC(OCCCC)=C(OCCCC)OCOC |
143,766,538 | Cc1cc(-c2ccc(CC(C)C)c(C)n2)cc(C)n1 |
163,961,184 | C.C.C.CC(C)(C)OC(=O)NC1(C(=O)O)CCCCC1.CC(C)(C)OC(=O)NC1(C(O)C#N)CCCCC1.CC(C)(C)OC(=O)NC1(C(O)C(N)=O)CCCCC1.CC(C)(C)OC(=O)NC1(C=O)CCCCC1.CP(=O)(O)C=O.NC(=O)C(O)C1(N)CCCCC1 |
143,941,054 | CCc1nc2n(n1)CC(C(N)=O)=CN2 |
169,906,665 | Fc1cccc(F)c1-c1c2ccccc2c(-c2ccc3c(c2)sc2c(C4=c5ccccc5=C(c5ccccc5)C5C=CC=CC45)cccc23)c2ccccc12 |
27,877,277 | CNC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H](C(=O)NC)c1ccc(OC)c(OC)c1 |
87,420,424 | C/N=C(/C=N\NC)NC(=O)c1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)c2c(c1)OC(C)(CO)C2 |
47,068,479 | O=C(NCCCCn1ccnc1)c1cc(Cl)ccc1Cl |
68,219,661 | CC(c1ccc(C#N)cc1)c1ccc(F)cc1Cl |
100,595,646 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 |
145,227,825 | CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(N)=O)c(OCC=O)c2)n1)[C@@H](CC)N(O)C=O |
89,994,727 | Cc1ccc(C)c(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccc(Br)cc2C4(C)C)c1 |
142,743,237 | COc1ccc(C2=CSC(N)N=C2C)cc1 |
21,706,213 | Fc1cc(Cc2ccccn2)ccc1Br |
125,472,066 | CCOC(=O)[C@H](F)c1ccccc1C(C)=O |
141,232,512 | CCOC(=O)CC(=O)C=CN(CC)CC |
141,387,267 | CCOC(=O)c1c(CSc2c(Cl)cccc2Cl)n(CC)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12 |
76,961,747 | COC(=O)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C |
22,350,130 | CS(=O)(=O)c1ccc(CS)cc1 |
70,580,938 | CCCCCCc1ccc(OC(=O)C2CCC(c3ccc(C)cc3)CC2)c(C#N)c1 |
124,726,062 | C[C@@H]1C[C@@H]1c1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)o1 |
169,103,998 | C/C=C(\C)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 |
11,682,070 | Cc1cc(-c2nc3ncc(NC(=O)c4ccccc4Cl)cc3[nH]2)ccn1 |
14,920,234 | C=C(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O |
66,997,902 | CCc1nc2cccc(C(=O)NC[C@@H]3[C@H]4C[C@H]4CN3C(=O)c3ccsc3-c3cccc(C)c3)c2o1 |
71,723,301 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CCCCC2)CC1 |
168,977,361 | Cc1nc2c(F)cc(-c3ncc4cc(Cl)ccc4n3)cn2c1F |
165,402,091 | C/C=C/C(=O)CCC(=O)N1CCC(CN2CCN(c3nc(-c4cnc([NH])cc4C(F)(F)F)nc(N4CCOCC4)n3)CC2)CC1.[Cm].[Pu] |
158,385,841 | CC(C)(C)OC(=O)CN1CC2(CCC(=O)CC2)OC1=O.CC(C)(C)OC(=O)CN1CC2(CCC(N)CC2)OC1=O.N#Cc1ccc(C(=O)NC2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1.[H]/N=C(\C)c1ccc(C(=O)NC2CCC3(CC2)CN(CC(=O)OC(C)(C)C)C(=O)O3)cc1.[H]/N=C(\N)c1ccc(C(=O)NC2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1 |
76,180,042 | Cc1cccc(C(O)=C2C(=O)COC2=O)c1 |
122,451,880 | CNC(Cc1cc(I)c(Oc2cc(C)c(OC)c(I)c2)c(I)c1)C(=O)OC |
138,537,222 | CC(C)(C)c1cnc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)o1 |
58,920,114 | COC(=O)C[C@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 |
100,242,071 | Cc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)c2C)c1C |
89,441,049 | CC[C@@]1(C)CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 |
21,304,770 | C[C@@H]1C(/N=C(/Nc2ccc3c(c2)CCN(CCc2ccc(Cl)cc2Cl)C3=O)N2CCN[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C |
89,782,625 | N#C/C(C(=O)O)=c1\c(=O)c2cccc3cccc1c32 |
142,204,235 | CC/C(=N\C(C)=N\C)C(F)(F)F |
144,343,001 | C=C(Br)/C=C\C(=C)C(C)(C)C |
129,391,634 | CC[C@H](C1=C(O)CC2(CCC(O)CC2)OC1=O)c1ccccc1 |
125,902,524 | O=C(N/N=C\c1cc2c(cc1Br)OCO2)c1ccc2ccccc2c1 |
118,625,109 | Nc1nc(N)n(-c2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC45CC5)cc3)c(C(F)(F)F)c2)n1 |
17,594,823 | Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 |
57,392,210 | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](N)[C@@H]1CCCN1C3 |
139,745,448 | Cc1ccc(S(=O)(=O)Oc2ccc(-c3cccc(OCC(=O)OC(C)(C)C)c3)c(-c3cccc(OCC(=O)OC(C)(C)C)c3)c2-c2ccccn2)c(C)c1 |
89,955,678 | CCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(C#N)cc(C(C)(C)C)c1 |
98,084,898 | C[C@H]1COCC[C@@H]1S(=O)(=O)Cl |
160,911,188 | CC(C)(C)OC(=O)n1c(-c2ccc(N3CCCS3(=O)=O)cc2)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1ccc2ccc(OC(F)(F)F)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.FC(F)(F)Oc1ccc2cc[nH]c2c1.N#Cc1c(-c2ccc(N3CCCS3(=O)=O)cc2)[nH]c2cc(OC(F)(F)F)ccc12.O=S1(=O)CCCN1c1ccc(-c2cc3ccc(... |
164,951,558 | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1C=CCCC1.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2C=CC1C2.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2CC1C1CC=CC21.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2CC1C1OC21.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCC2OC12.O=C1OC2C(OC(=O)C(F)(F)C(F)(F)C(F)(F... |
166,809,621 | CC(C)C(=O)OCC1C2CC/C=C\CCC21 |
141,190,120 | CCSN1CN=C(c2ccccc2)O1 |
169,168,198 | C=C/C(=C\C(F)=N\C)Cn1cc(C=O)cc1C(=O)OF.CC |
136,499,549 | Nc1c(/N=N/c2cc(F)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c12 |
153,098,505 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2cccc(OCCCCCc3cn(CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O |
59,678,615 | CC(C)(C)n1ncc(Cl)c(CO[Si](C)(C)C(C)(C)C)c1=O |
77,093,085 | CC(C)Oc1ccc(Cl)cc1CNC(=O)CCCN1CCCC1=O |
160,279,781 | CC.CC[C@@H](N)C(N)=O.CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O.CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.CC[C@H](N)C(=O)C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O.CF.CF.NC(=O)[C@@H](CS)CC(=O)[C@@H](N)CS.O=CC(F)(F)F |
69,968,570 | CCN(CC)c1ccc(-c2cnc3c(C(N)=O)cccc3n2)cc1 |
57,756,870 | CCOC(=O)c1c[nH]c(C(N)=O)c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1 |
131,813,984 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
94,679,683 | O=C1C[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CCN1 |
58,220,731 | COC(=O)c1nc(C2CC2)nc(NCc2cnc(Cl)s2)c1Cl |
141,481,093 | Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)c(F)c1 |
67,394,230 | CCCCCC(CCCCC)(CCCCC)n1cccn1 |
146,420,234 | C=N/C(=C\C=C/CC(F)=C1CCN(C)CC1)NC(=O)c1ccc(Cl)cc1F |
161,045,528 | CCC1CCCc2ccccc2N(CC(C)CN(C)C)C1 |
159,259,038 | CCCCCCCCCC12CCN(CC1)C(CCCCCCC)(CCCCCCCCC)C2(CCCCCCCCC)CCCCCCCCC |
156,557,404 | Fc1cc(CCC2(C(F)F)CC2)cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)c1 |
89,466,470 | NC(=S)N(Cc1ccc(Cl)c(Cl)c1)NC(=O)CCc1ccc(O)cc1 |
144,060,789 | CC(C)(C)CC(CN)C(=O)OC(C(F)(F)F)C(F)(F)F |
285,480 | Cc1cccn(C)c1=O |
170,289,670 | CCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCC(=O)N[C@H]3CO[C@H](CO)[C@@H](O)[C@@H]3O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 |
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