CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
134,203,254 | S[C@H]1CN(CC2CC2)CCC1c1ccccc1 |
56,921,657 | COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3cccc(C)c3C)ccc12 |
25,626,499 | COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1 |
143,665,819 | C=C(C)/C(=C(/C)OC)S(=O)(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1 |
118,860,567 | C=C1/C=C\C=C/C/C=C\C(O)=C/1c1c(O)ccc2ccccc12 |
146,425,503 | O=C(O)[C@H](C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl |
54,019,200 | CS(=O)(=O)c1ccc(-c2nc(CCCC(=O)O)oc2-c2ccc(Cl)c(Cl)c2)cc1 |
4,451,812 | CCCNC(=O)CCC1CCCCC1 |
124,445,767 | O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1cccs1 |
142,204,241 | Cc1nc(C(C)C)nc(C)c1C#N |
164,607,506 | COc1cc2nc(F)n3nc([C@H]4CN(c5cn(CC(C)(C)O)nc5C)CCS4(=O)=O)nc3c2cc1F |
6,358,705 | CCCOc1ccc(N2C(=O)C[C@H](N3CCCC[C@@H]3CC)C2=O)cc1 |
118,203,352 | CC(=O)NC1COC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H]1O |
58,468,671 | CCN1CCOC(C(C)C)C1 |
141,104,103 | COc1ccc(N2CC=C(C)C2)cc1OC |
70,960,500 | CC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N1CCC(O)CC1)C2 |
92,332,757 | CC(=O)Nc1ccccc1-c1nc2ccccc2n([C@H](C)C(=O)c2ccc(C)c(C)c2)c1=O |
168,401,380 | COCCCN1CCC(CC(=O)c2cc(Cl)c(NC3(CO)O[C@H](CO)C(O[C@@H]4OC(CO)[C@H](O)[C@@H](O)C4O)[C@H]3O)c3c2OCC3)CC1 |
161,896,594 | c1cc2ccc3nccc4cnc(c1)c2c43 |
88,082,140 | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(-c2ccccc2)c1C(F)(F)F)C(F)(F)F |
141,718,482 | CCC(N)(CC)CC(C)(C)C |
39,991,519 | COc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3)CC2)c1 |
678,126 | COc1ccc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 |
140,787,780 | COC(=O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(OC)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O |
9,873,926 | O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1)c1cccc2c1OCCO2 |
58,541,515 | Cc1ccc(CC(=O)Cc2nccs2)c(SCC(C)C)c1 |
89,143,394 | C=C(O/C(=N\N)c1ccc(B(O)O)cc1)c1ccco1 |
92,457,500 | CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1 |
158,039,467 | CCC1(CC(=O)O)CCCCC1.CC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CC)CCCCC1.CC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1cccc... |
100,216,943 | CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 |
58,140,990 | CCCCCc1ccc(-c2ccc(C#Cc3ccc(CCC)c(F)c3F)cc2)c(F)c1F |
126,681,070 | C=CCC(CO)CN(C[C@H](COCc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C |
166,080,664 | Nc1nc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOCC6)CC5)nc4c3F)c2s1 |
140,911,342 | Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-n2cc(C(=O)NC3(C#N)CC3)c(Cl)n2)cn1 |
25,372,185 | COc1ccc(CN2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)cc1O |
88,156,167 | O=NC(=O)c1c[nH]c2c1CCCC2 |
163,401,851 | C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.C[C@H]1CCCCO1 |
22,612,085 | CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)c(F)c2)c(Cl)c1 |
74,246,036 | OC1(Cn2ccnc2)CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1 |
8,761,835 | CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O |
129,061,971 | O=C(OCCS(=O)(=O)O)c1ccoc1 |
1,440,776 | Cc1sc2nc(C(C)C)nc(SCC(=O)NC(C)(C)C)c2c1C |
45,941,018 | CCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)Cc1ccco1 |
138,595,007 | Cc1cccc(N2NC(CC(=O)Nc3cnn(C)c3)=CC2(c2cn[nH]c2)c2ccc(F)c(-c3cnn(CCO)c3)c2)n1 |
143,217,114 | CCC[C@@H]1CCCC[C@@H]1CCC |
59,287,483 | Cc1oc(=O)oc1COC(=O)C(COC(=O)OCCOCCO[N+](=O)[O-])NC(=O)OCCOCCO[N+](=O)[O-] |
103,868,758 | CCC[C@@H](N)C(=O)N[C@H](C)C(=O)O |
97,504,587 | CN(C)C(=O)C[C@@H]1CC2(CCN([C@H]3CCOC3)CC2)c2ccccc21 |
10,233,457 | CCCCCCCCCCCCCCCC[n+]1cccc(C2C(C(=O)SCC)=C(C)NC(C)=C2C(=O)SCC)c1 |
67,691,491 | CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(=O)C(N)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
160,127,659 | Cc1cc(C)c(Oc2nc(C3CC4CCC3(C)C4(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1.[H][H] |
40,855,704 | C[C@@H](NC(=O)COC(=O)CSCC(=O)N1CCOCC1)C12CC3CC(CC(C3)C1)C2 |
157,433,871 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C)cc(C(=O)OC)c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C)cc(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H... |
87,862,624 | CCl.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[C-]1=CC=CC1.[Zr+2] |
9,913,894 | CCN(CC)CCN1C(=O)C(O)(c2ccccc2S(=O)(=O)N(C)C)c2c(Cl)cc(Cl)cc21 |
68,339,411 | C[C@H](Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(C3CC3)nc12)C(F)(F)F |
67,632,423 | COc1cc(OC(C)=O)ccc1[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
1,823,120 | Cc1ccc(C)c(C2=C/C(=C\c3c4ccccc4cc4ccccc34)C(=O)O2)c1 |
154,190,623 | CCNc1c(N)ccc(C(=O)c2ccccc2)c1S(=O)(=O)NC |
95,763,052 | C[C@H]1CCC[C@H](C)C1NC(=O)c1cnccn1 |
167,153,319 | NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cccc(F)c4F)nc32)[C@H](O)[C@@H]1O |
88,156,433 | Cc1cc2c(cc1N1C(=O)SC(=O)/C1=C\c1ccc(OC(F)(F)F)cc1)C(C)(C)CCC2(C)C |
167,016,875 | Cc1ccc(S(=O)(=O)n2nc(C3CCN(C(=O)OC(C)(C)C)C3)c3ccccc32)cc1 |
71,379,966 | c1ccc(-c2cc(C3CCCCC3)cc(-c3ccccc3)c2-c2ccccc2)cc1 |
89,472,690 | Cc1cc(Cl)c(C(C)C)c(Cn2cccc(C)c2=O)n1 |
134,264,214 | COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1 |
1,005,684 | Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 |
162,751,521 | COC(=O)COCC[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1 |
5,286,320 | COc1cccc(OCCNC(=O)/C=C/c2ccc(-c3ccccc3)cc2)c1 |
129,435,986 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3 |
53,173,474 | COc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)cc1 |
877,292 | CCN(CC)c1ccc(/N=C/c2c(O)n(C)c(=S)n(C)c2=O)cc1 |
99,823,975 | CC(=O)N1CC[C@H](CN(C)Cc2ccc([N+](=O)[O-])c(Cl)c2)C1 |
90,449,458 | COCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1nc2ccc(OC)nc2s1 |
134,166,086 | CCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3)ccnc2cc1OC |
59,689,957 | CCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1 |
69,441,169 | CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(NCc3csc(C)n3)nc21 |
166,020,983 | CCCCC(CC)c1cc(-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3ccc4c(c3)C(C)(c3ccc(C5CCCCC5)cc3)c3ccccc3-4)cc2)cc(C(CC)CCCC)c1C(CC)CCC |
154,950,973 | C=CC(=O)Nc1ccc(C(=O)N2CCCC2)c(OC)c1 |
1,613,820 | Cc1cccc(C)c1OS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)Oc3c(C)cccc3C)ccc1-2 |
112,757,295 | CCCCn1nnc2cncc(Br)c21 |
125,743,716 | COc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1cccc(Cl)c1 |
66,857,264 | CC[C@@H](c1ccc(OC(F)F)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O |
141,035,989 | C1=C(c2ccccc2)NOO1 |
93,621,112 | O=C(NCc1nnc2n1CCCCC2)[C@@H]1CCC[C@H](C(F)(F)F)C1 |
100,374,336 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O |
92,403,770 | CCOc1ccc(CC(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 |
144,729,568 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(C2=CCC(F)C=C2)n1CCC(O)CC(O)CC(=O)O.CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(=O)CC(O)C3)C21 |
143,056,595 | CC[C@H](CC1C=C=C(CC2C=NC3=C2CCC=C3)C=NC1)C1=CCCCC1 |
122,470,483 | C=CC(=O)N1CC(CNc2nc(Nc3cc(C)[nH]n3)nc3ccsc23)C1 |
66,653,205 | CCCCC(CC)C(=O)c1cc2c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c2s1 |
35,431,275 | C[C@@H]1CCCN(S(=O)(=O)N2CCNC(=O)C2)C1 |
132,098,574 | Cc1ccccc1N(c1ccc2cc3c4cc(-c5ccc(C(C)(C)C)cc5)cc5c6cc7ccc(N(c8ccccc8C)c8cc(-c9ccccc9)ccc8C)cc7cc6n(c3cc2c1)c45)c1cc(-c2ccccc2)ccc1C |
97,531,002 | COc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)[C@H](C)c3ccccc3)c3ccccc32)cc1 |
123,699,670 | O=c1c2ccccc2c2cccc3c2n1-c1ccccc1C31c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc21 |
136,459,350 | CO/N=C(\N)NC(=O)c1ccc(OC)c(C(F)(F)F)c1 |
166,165,258 | O=C1CN(c2c(O)cc(NC(=O)Nc3ccncc3)cc2F)S(=O)(=O)N1 |
154,226,702 | CCOC(=O)CCCCCCCCCCCCCCCCCC1(Oc2ccc(C(C)(C)C)cc2)CC=CS1 |
140,114,154 | CCCCOCC(O)COc1c2c(c(OCC(O)COCCCC)c3ccccc13)CC(S(=O)(=O)O)=CC2 |
66,886,959 | CNC(=O)c1cccc(Nc2nc(-c3cncc(OC)c3)cc3cc[nH]c(=O)c23)c1 |
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