CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
122,689,366 | Nc1ccc2nc(C3CCCc4ccccc43)cnc2c1 |
20,238,803 | CCCCCCCCCCc1ccc(C(=O)NO)cc1 |
161,588,602 | CCOC(=O)CN(C)CC(=O)Oc1ccc(-c2ccc([I+]c3ccccc3)cc2)cc1.CN(C)CCCOCCc1ccc([I+]c2ccccc2)cc1.CN(C)CCCn1cc([S+]2CCCC2)c2ccccc21.CN(CC(=O)OCCc1ccc([S+]2CCCC2)cc1)C1CCOC1=O.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C(CN1CCOCC1)OCc1ccc([I+]c2ccccc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-]... |
139,907,077 | CCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4cnc5ccccc5c4=O)CC3)c(N)cc21 |
112,500,036 | Cc1cc(Oc2ncc(F)cc2Cl)ccc1C1C(C)C(=O)NC(=O)N1C |
163,701,540 | CCC(O)CN(CCNCCNCCNCCN)CC(O)COCCC[SiH2](OC)(OC)OC |
146,648,139 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4-c4cccc5sc6ccccc6c45)n3)c2)cc1 |
118,121,558 | COC1CN(C(=O)CCC(C)=O)CCc2c(nnn2-c2ccc(C)cc2)C1OC |
138,702,277 | CCc1ccc(C(=O)N2CCC(Cc3cccnc3)C2)cc1 |
97,063,698 | COc1ccc(OCCCC(=O)N[C@H](C(=O)Nc2cn[nH]c2)c2ccccc2)cc1 |
170,565,075 | O=S1(=O)CCCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21 |
21,190,104 | O=S(=O)(NCCCCCN1Cc2cccc3ncc(n23)C1)C(F)(F)F |
134,422,580 | CCNCCNc1ccnc(Nc2nc3ccc(-c4cn[nH]c4C)cc3s2)c1 |
53,591,731 | O=C(Nc1ccccc1N1CCOC1=O)N1CCc2sccc2C1 |
97,207,793 | CCN(C(=O)CN1CCN(c2ncccn2)CC1)[C@H]1CCOC(C)(C)C1 |
117,891,645 | CCCN1CCN(C(=O)c2ccc(-c3cncc(C(=O)Nc4ccccc4)n3)cc2)CC1 |
46,498,497 | C=CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC |
118,563,264 | CC(C)N1NCC2=C1C(=O)CC1(CCN(C(=O)c3cnc4n[nH]c(C#N)c4c3)CC1)C2 |
163,280,622 | COCc1cc(Nc2ncc(Cl)c(Nc3cc(N)ccc3F)n2)nn1C |
58,055,057 | COc1ccc(CN(C(=O)NCc2cccc(F)c2)c2nc(CN3CCOC3=O)cs2)c(OC)c1 |
58,180,919 | CCC(CN1CCN(C(=O)c2ccc(F)cc2OC)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1 |
69,944,531 | COC(=O)/C(=C\c1cccc(C#N)c1)C(C)=O |
46,883,532 | O=C1Nc2ccc(Cl)cc2C12NC(c1ccccc1)C(c1ccccc1)C21CN(c2ccccc2)CCC1=O |
146,637,218 | CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)CC(=O)O)[C@@H](C)OCc1ccccc1 |
156,549,931 | CO[C@@H]1[C@H](F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)C[C@@H]1OC |
166,925,809 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc5c4c3)n2)cc1 |
142,222,684 | CC.CC.CC.CCSCC1=CCCCC=C1 |
30,727,006 | Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1CNC[C@H](c1ccco1)N1CCCC1 |
25,330,799 | COc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c2nccn2C)cc1 |
157,588,487 | O=c1c(-c2ccccc2)ccnn1Cl |
72,861,815 | CCn1nc(CNC(=O)[C@@]23CNC[C@@H]2CN(C)C3)c2ccccc21 |
67,366,603 | [H]/N=C(\N)c1ccc(CCCCN)cc1 |
89,337,899 | [H]/N=C(\N)c1cc(-c2ccc(C(=O)OC)o2)ccc1N |
95,315,136 | Cc1nc(-c2cccs2)sc1C(=O)NCCC[S@@+](C)[O-] |
31,918,129 | COc1ccc(OC)c(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)c1 |
94,841,773 | CC(=O)[C@@H](C)c1ccc(Cl)cc1 |
18,976,942 | N#CCc1ccc2c(c1CC#N)Cc1ccccc1-2 |
58,768,924 | CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](N)CN3C(=O)OC(C)(C)C)cc2)cc1 |
87,964,393 | COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C(/C(=O)O)C(C)C |
1,345,987 | CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 |
40,824,561 | CC(=O)OCC[C@]1(COC(C)=O)CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]12C |
87,069,246 | CCCOCCOCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](CC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |
69,273,526 | CC1(C)OC[C@H]([C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2NC(=O)Nc2ccccc2)O1 |
59,722,343 | O=S(=O)([O-])c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1 |
58,450,532 | CCCS(=O)(=O)Cc1ccc(Nc2cc(NCc3cc(F)cc(F)c3)c(C(N)=O)cn2)cc1 |
160,430,756 | CC(=O)C(=O)CC(=O)Cc1ccc(Cl)cc1.CC(=O)Cc1ccc(Cl)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(Cc2ccc(Cl)cc2)[nH]n1.CCOC(=O)c1cc(Cc2ccccc2)[nH]n1.O=C(O)c1cc(Cc2ccccc2)[nH]n1.O=C(Oc1cc(Cc2cccc3ccccc23)n[nH]c1=O)c1cc(Cc2ccccc2)[nH]n1.O=c1cc(Cc2cccc3ccccc23)[nH][nH]c1=O |
21,289,906 | C#CC1NC(=O)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1 |
90,414,540 | C[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)OC(C)(C)C)n1)c1ccc(OC(F)(F)F)cc1 |
22,262,987 | CCCCCCCCOc1c(OC)cc(N)c2nc(C(C)(C)C)c(C(C)CCCN)c(CC)c12 |
153,364,701 | [H]/N=C/c1c(N)ccc(N)c1C(=O)OC |
20,364,518 | O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CC=C(c2ccccc2)CC1 |
169,725,955 | Cc1cc(OC2COC2)cc(C(=O)NC(C)c2ncnn2-c2ccc(C#N)cn2)c1 |
92,625,426 | O=C(c1ccccc1-c1ccccc1)N1CCC(c2nnc3n2CCNC3)CC1 |
52,533,188 | CC(C)(C)OC(=O)N1CCCC[C@@H]1CNC(=O)CNC(=O)c1ccoc1 |
91,787,813 | OCC1(CN2CCCC2)CCN(Cc2ccccc2F)CC1 |
93,058,690 | COc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(C)c2C)CCN(C)C4)c1 |
855,489 | Cc1ccc2cc(CNc3ccc(F)cc3)c(=O)[nH]c2c1 |
88,866,479 | CCCCCO[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@H]2C[C@H](O)[C@@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@H]4C[C@H](O)[C@@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O[C@H]6C[C@H](O)[C@@H](O[C@@H]7OC(COS(=O)(=O)O)[C@@H](O[C@H]8C[C@H](O)[C@@H](O)CO8)[C@H](O)C7NC(C)=O)CO6)[C@H](O)C5NC(C)=O)CO4)[C@H](O)C3NC(C)=O)CO2)[C@H](O)C1NC(C)=O |
95,316,492 | C[C@@H]1CO[C@@H](c2ccccc2)[C@H](C)N1CC(=O)NC1(C#N)CCCC1 |
125,931,592 | CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C(\C#N)C(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)c2)cc1 |
89,001,932 | O=C(CCc1cccn(Cc2cccc(Cl)c2)c1=O)NO |
69,282,879 | O=C(c1ccccc1I)N1CCCCC1CNc1cnc2ccccc2n1 |
167,418,942 | CCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCC(=O)NOC |
68,231,186 | CC(C)C(=O)CCCCCN1C(=O)C=CC1=O |
93,133,826 | Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C1 |
159,395,031 | C.C.C.C.C.C.OCC1OC(Oc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O |
154,308,676 | CCCCCCCC=CC(=O)N(CCCCCC)CC1CO1 |
53,069,103 | COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(C)n1C |
15,105 | C=COCCOC(=O)C(=C)C |
88,061,055 | CCOC(=O)N1CCN(Cc2ccc(C3/C(=C(/c4cc(F)cc(F)c4)S(C)(=O)=O)CN3C)cc2)CC1 |
140,369,771 | CC=CC=CCOC(=O)/C=C(/C)N |
170,614,441 | Cc1cc(-c2ccnc3[nH]cc(F)c23)cc(F)c1C1(O)[C@H](C)CN(C2CCOC2)C[C@@H]1C |
155,236,230 | Cc1ccc(-c2cc3ccc(OCC(O)COc4ccc5cc(-c6ccc(C)cc6)c(=O)sc5c4)cc3sc2=O)cc1 |
123,189,843 | CCC1=Cc2cccc(CC)c2C1 |
145,495,261 | C=C(C)C1CCC2(C(=O)NCCc3cccc(-c4n[nH]c(-c5ccc(C(=O)O)cn5)n4)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12 |
21,380,321 | Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 |
138,707,458 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(C3CCCCO3)ccc2-c2nn[nH]n2)cc1 |
19,607,146 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 |
59,127,805 | [B-][P+]1(c2ccccc2)CCCC1CC(c1ccccc1)[P+]([B-])(c1ccccc1)c1ccccc1 |
19,938,791 | CC(=O)OC1=CC(O)CC1 |
134,298,251 | COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c8cc(NC(=O)CCSC9CCCCCCCC9)nc(NC(O)CCSC)c8)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1 |
90,232,691 | CC(C)CN(Cc1cccc(-n2c([C@H](C)N)nc3cccc(Cl)c3c2=O)c1)S(C)(=O)=O |
22,988,523 | C1=C2C(=c3ccccc3=Cc3ccccc32)CC1 |
145,854,908 | CCCN(CC(O)C(CC1CC(F)CC(F)C1)NC(=O)C1CC(C(N)=O)CC(C(=O)N(CCC)CCC)C1)NS(=O)(=O)C(C)C |
90,001,741 | C[C@@H](c1ccc(F)cc1)N(CCN(C)C)c1nc(N)cc(Nc2cnccn2)n1 |
68,427,073 | O=C(C1CCc2ccccc21)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCCC21 |
159,516,606 | C.Cc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12 |
97,535,374 | CC[C@@H](C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccc(F)c1 |
135,315,917 | C=C(C)[C@@H]1CCC(C)[C@@H](OC(C)=O)C1 |
153,340,609 | CC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc(-c3ccccc3)cc2)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12 |
100,667,668 | CCOc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 |
146,215,264 | COc1ccc(F)cc1[C@@H]1COCCCN1c1cc(C)nc(N)n1 |
134,564,675 | COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2 |
136,676,789 | COc1cc(/C=C2/S/C(=N\C3CCCC3)NC2=O)cc(OC)c1OC |
44,524,553 | COc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)cc1 |
87,696,412 | CC(N)C(=O)N(C(=O)C(N)C(C)C)c1ccc(C(F)(F)F)cc1C(=O)C(F)(F)F |
59,529,118 | CC(=O)N1CCc2ccccc2C1C(=O)NCCc1ccccc1 |
117,835,022 | O=C(Oc1ccccc1)N1CCc2cc(-n3nc(C(=O)N(c4ccccc4)c4ccc(O)cc4)c4ccccc43)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1 |
66,804,330 | Cc1nc(N)nc2c1ncn2[C@@H]1O[C@H]([C@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1O |
164,125,152 | CC1(O)C2=CCCC=C2OC2C=Cc3c(n(-c4ccccc4)c4cc5ccccc5cc34)C21 |
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