CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
9,965,901 | CCCC(=O)Nc1c[nH]c2ncc(-c3ccc(C)cc3)cc12 |
26,004,676 | C[C@@H](Oc1ccc(Br)cc1)C(=O)NCC(=O)NCc1ccco1 |
166,523,776 | CCCCCCCC(=O)c1nc2ccccc2s1 |
129,242,623 | CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ccccc45)nc(N)c32)n1)c1nn[nH]n1 |
155,562,369 | O=C1c2cccn2-c2cc3ccccc3cc2OC1c1cccc2ncccc12 |
140,010,326 | CC(C)(C)C1CCC(N(C(=O)OCC(=O)N2C[C@@H](F)C[C@H]2C#N)C(C)(C)C)CC1 |
125,692,048 | Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3C)CC2)cc1 |
75,446,411 | COC(=O)c1ncccc1OCc1ncc(Cl)cc1Cl |
94,022,265 | Cc1cc(C)n(CC(=O)N[C@@H](C)Cc2ccco2)n1 |
57,285,372 | CC(C)(C)SCSP(=S)(OCCCl)OCCCl |
149,831 | c1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1 |
97,962,884 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl |
146,546,413 | c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cnc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2)cc1 |
2,803,813 | COc1ccc(-n2cccc2)c([N+](=O)[O-])c1 |
157,345,450 | CC(O)C1CCNCC1.O=C(O)C1CCNCC1 |
136,179,764 | C[C@@]12ON(c3ccccc3)O[C@@H]1[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21 |
155,634,359 | Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1 |
129,291,143 | N#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1 |
143,245,698 | Cc1oc(C(C)NC(=O)c2ncnc3c2CCC(=O)N3)cc1-c1nc2ccc(N(C)C)cc2[nH]1 |
39,967,256 | C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)c1nnc(-c2cccs2)o1 |
154,512,123 | CN(C)c1nc(NC(=O)c2ccc(Cl)cc2)c(C(=O)O)n1-c1ccccc1 |
30,622,910 | C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(Cc2cccs2)CC1 |
97,975,891 | Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4nccn4C)cc3)SC2=S)cc1 |
44,822,471 | CCCn1ncc2c(C(=O)NCc3ccc(N4CCOCC4)cc3)cc(C3CC3)nc21 |
161,446,509 | C.CC(=O)C(C)(C)C.CC(C)(C)C(=O)C1CC1.CCC(=O)C(C)(C)C |
92,298,010 | NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N |
859,327 | O=C(CSc1ncccc1C(=O)O)Nc1cccc2ccccc12 |
157,629,754 | ICSI.O=C(O)CC1CCc2ccc3c(c21)CCO3.O=C(O)CC1CCc2ccc3c(c21)CCO3.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3.S |
32,191,497 | Cc1c(Cl)cccc1NC(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O |
164,870,705 | CC(C)(C)OC(=O)N1CCC(CBr)CC1(C)C |
68,815,426 | CCOC(=O)C1=Nc2c(nc(SCc3cccc(F)c3F)nc2N[C@H](C)CO)NC1O |
89,500,153 | Cc1c[nH]c(=O)n(CCOc2ccc(Cl)cc2Cc2ccccc2)c1=O |
143,798,671 | OC1=CCCCCC1(c1ccc(O)cc1)c1ccccc1F |
130,414,581 | Oc1cc(O)c(C(O)N2Cc3ccccc3C2)cc1Br |
99,653,205 | CC(C)(C)OC(=O)CNC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 |
6,988,425 | O=C(c1ccncc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 |
389,220 | [H]/N=c1\oc2ccccc2cc1-c1nc2ccccc2[nH]1 |
170,416,554 | CC(C)C[C@@H]1COc2cc(-c3ccccc3-c3ccccc3)nc(n2)NS(=O)(=O)c2cccc(c2)CN1C1CC2(CCN(C)CC2)C1 |
5,116,696 | CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1 |
142,615,161 | C=CC(O)N1CC[C@H](F)[C@H](Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(F)c23)C1 |
71,904,949 | O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCCCN1CCCC1=O |
121,016,909 | COc1ccccc1NC(=O)NCc1nc(N(C)C)nc(N2CCOCC2)n1 |
154,953,378 | CCC(CC)COC(=O)[C@H](C)N[C@H](Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 |
100,195,424 | CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 |
157,903,031 | CCCCCCCCCCCCNCCOS(=O)(=O)O.CCCS(=O)(=O)O |
85,881,752 | CNC(C)=CC(=S)Nc1ccccc1 |
121,495,527 | Nc1ncnc2n[nH]c(-c3ccc4c(c3)OCCO4)c12 |
21,189,754 | COc1ccc(C2CCN(Cc3cccnc3)C(=O)O2)cc1OC1CCCC1 |
53,316,650 | CCCN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CCC(C)C1CC=C(C)CC1 |
91,678,661 | Cc1cc(C)c2oc(-c3ccc(OCc4ccccc4C)cc3)nc2c1 |
145,980,794 | Cc1c(C)c(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1C |
130,461,677 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(=O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1 |
156,555,177 | [H]/N=C/c1c(NCc2ccc(S(N)(=O)=O)cc2)cc(C2CC2)nc1NC |
124,241,300 | O=C1CCCN1CC[C@H]1CCOC12CN(S(=O)(=O)C(F)(F)F)C2 |
143,894,073 | C#CC1CC(OC(=O)C2(O)c3ccccc3Oc3ccccc32)C1CCN.CC.Cc1cc(-c2ccccc2)on1 |
129,154,669 | CC(=O)[C@@H]1C(C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc4c(c3nc1O2)OC(F)(F)O4 |
137,169,809 | CCOc1cccc(-c2noc(-c3cn[nH]c3-c3ccccc3)n2)c1 |
141,382,868 | O=C(c1c(Cl)cccc1CN1CCN(C(=O)O)C(N2C(=O)CCC2=O)C1)N1CCOCC1 |
168,944,314 | Cc1nc(N2CCC3(CC2)Cc2cccnc2C3)c2ccnn2c1Sc1ccnc(N)c1Cl |
67,062,316 | Cc1cccc(N(c2ccccc2)c2cc(-c3ccnc(N)c3)ccn2)n1 |
161,638,194 | C.C.C.C.C.C.CC1CC2CC1N(C)C2.CC1CC2CCC1N(C)C2.CC1CCCN(C)C1.CC1CCCN1C.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CCN2CCC1N2C.CC1CN2CCC1C2.CC1CN2CCC1CC2.CC1CNC1.CCC1CCCNCC1C |
20,252,433 | COC(=O)CC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 |
51,354,497 | O=C(c1nc2c(C(F)(F)F)cc(Br)cn2c1Cl)N1CCN(C2CC(F)(F)C2)C(=O)C1 |
71,116,806 | CCOC1(OCC)C[Si](OCC)(OCC)[Si][Si](c2ccccc2)(c2ccccc2)O1 |
2,210,917 | COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC |
129,563,364 | C[C@@H](O)C#Cc1ccc(C(=O)O)cn1 |
170,150,532 | CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)c2nc[nH]c21)CN(c1ncc(C(F)(F)F)cn1)CC3 |
24,770,427 | C=CCc1cccc(OCC)c1OCC |
19,436,317 | CCCCc1ccc(-c2ccc(C3CCC(C(F)F)CC3)cc2)cc1 |
69,443,856 | COc1ccc(C23CCC(NC(=O)Nc4ccc(Cl)cc4Cl)CC2CN(C)C3)cc1OC |
158,606,518 | CCCCCCCC(C)=O.O=C1CCCCCC1 |
99,761,563 | CNC(=O)N1CCC([C@H]2CCN(S(=O)(=O)c3cccc(OC)c3)C2)CC1 |
140,718,652 | CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCC(=O)C(O)(F)[C@]4(C)[C@H]3CC[C@]12C |
41,332,434 | CN1CCN(S(=O)(=O)c2ccc(N3CCC(NS(C)(=O)=O)CC3)c([N+](=O)[O-])c2)CC1 |
24,229,972 | C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3nccs3)CC2)c1=S |
2,739,823 | O=C(NNC(=O)C(F)(F)F)c1cc2sccc2s1 |
141,737,411 | CS(=O)(=O)n1ccc(C[C@H](N)C(=O)O)c1 |
66,932,512 | CNC(=O)C(NC(=O)c1nc(-c2ccccc2C(F)(F)F)n2c1CN(C)CCC2)C(C)(C)C |
100,150,405 | Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(-n2ccnc2C)cc1 |
170,745,164 | CC(C)(C)OC(=O)N1CC(CS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C2CC2)C1 |
71,455,898 | O=C(Nc1cccc(-c2cccc(NC(=O)C(Cl)Cl)c2)c1)C(Cl)Cl |
7,347,042 | CCN1C(=O)[C@@]2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21 |
67,876,545 | C=C[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C#N)Cc1ccccc1)C(C)C |
100,726,757 | CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 |
126,296,665 | CC(C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] |
145,356,476 | CC.CC.CCOC(=O)C(C)(C)CCCCC/C=C/CCCCOC1CCCCO1 |
58,801,909 | Cc1cccnc1CNCCCCNS(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1 |
166,157,281 | CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 |
59,251,848 | COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1N |
157,168,692 | C.COC(=O)c1cc(-c2c(C)cc(C)c(=O)n2C)nn1C |
88,902,115 | CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)NCC(=O)OC |
118,519,131 | C=C(NCc1cccc(C2NC(c3ccccc3C(C)=O)=CN2N)c1)c1ccccc1C(C)=O |
162,768,432 | O=C(O)CN1/C=C\N(Cc2cccc(C(=O)O)n2)CCN(CC(=O)O)CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 |
154,679,652 | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C)nc4)no3)c2cc1Cl |
69,486,872 | CC(C)C[C@H](CC(=O)O)C(=O)NCc1ccc(-c2ccccc2)cc1 |
154,623,412 | Fc1ccc(OC[C@@H]2CCC3CCC2N3)cc1 |
73,254,473 | CC(=O)n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 |
89,777,243 | Cc1cc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)ccn1 |
94,061,296 | CCN(CC)S(=O)(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 |
158,004,637 | C/C1=C/CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCC1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H]... |
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