CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,579,524 | O=C=CN1CCN(CC(=O)O)CCNCCN(CC(=O)OCP(=O)(O)O)CC1 |
159,416,349 | CCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(S(=O)(=O)Cl)cc3)nc12.CCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(S(=O)(=O)O)cc3)nc12 |
144,133,946 | CC.CC.c1ccc2c(Nc3ccc(Oc4ccc(Nc5c6ccccc6nc6ccccc56)cc4)cc3)c3ccccc3nc2c1 |
118,735,319 | C=CCN1C(=O)C(=Cc2ccc(OC)cc2)C(=O)N(CC=C)C1=O |
22,813,012 | CC1(C)CCCCC1[C@@H](O)/C=C/[C@@H]1[C@H]2CC3CCCC(C(=O)O)N3[C@@H]2C[C@H]1O |
58,582,118 | CC(C)C[C@H](OC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](C#N)COCc1ccccc1 |
132,043,886 | PCOc1ncc(Br)cc1OC1CC1 |
13,392,876 | CCCCC(C)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 |
15,146,058 | C[Si](Oc1ccccc1)(c1ccccc1)c1ccccc1 |
124,281,763 | Fc1ccc(CNc2cc(C(F)(F)F)nc(NC3CCCC3)n2)cc1F |
21,343,526 | [C-]#[N+]c1ccc2c(c1)c1c3c(c4c(c1n2CCCOCc1ccccc1)-c1ccccc1CC4)C(=O)NC3=O |
59,874,108 | CCCC1CCC(CCc2ccc(-c3ccc(C)c(F)c3F)c(F)c2)CC1 |
71,652,447 | CC/C=C\CCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C |
59,514,186 | CCc1c2cc(Br)cc(F)c2nn1C |
97,205,087 | CN(Cc1nccn1C)C(=O)[C@H](c1ccc(F)cc1)N(C)C |
57,475,530 | c1ccc2c(c1)ncc1[nH]ncc12 |
147,576,582 | COc1cccc2c(C(=O)N3CCCC3C(=O)Cc3ccc(-c4ncc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]c6c5)o4)cc3F)nc(Cl)cc12 |
97,955,642 | O=C(NCc1ccc(F)cc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 |
17,394,900 | O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccoc1 |
3,208,151 | CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NCc1cccs1 |
164,145,043 | Nc1ccc(SC2=CC=C(Sc3ccc(Sc4ccc(N)cc4)cc3)CC2)cc1 |
117,700,598 | COC(=O)C1=C(CN2C3COC[C@H]2CN(S(C)(=O)=O)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl |
126,256,445 | CCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(OC)cc1 |
92,276,861 | O=C(OC[C@H]1O[C@H](O)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1 |
33,504,661 | CNS(=O)(=O)Cc1ccc(CNC(=O)NCC2(N(C)C)CCCCCC2)cc1 |
89,742,385 | Cc1ccc(C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1 |
169,223,452 | COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccccc1I |
126,192,324 | CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 |
2,891,763 | COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(OC)c(OC)c2)cc1 |
21,185,026 | C=CCC1NC(=O)CCCC1C(=O)OC(C)(C)C |
143,184,412 | Cc1ccc(N(C)CCl)cc1.O=S=O |
16,872,914 | Cc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1C |
2,935,302 | Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(N)=O)c1 |
141,935,469 | NC(=O)c1ccc(O)c(Cl)c1.[H]/N=C/c1ccc(OCC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc12 |
88,555,123 | ONc1ccc(N2CCNCC2)cn1 |
156,833,060 | CC(C)(C)C(=O)Nc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)c4ccc(Cl)cc4C(F)(F)F)c3F)ccc2n1 |
97,166,765 | CN(C)S(=O)(=O)[C@@H]1CCOC[C@H]1Cc1ccc(Cl)cc1Cl |
142,636,876 | CCCCCC(c1cccnc1)c1cccc(N/C(=N/C(C)(C)C)NC#N)c1 |
16,608,855 | CC(=O)Nc1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1 |
144,005,356 | [H]/N=C(/C(=O)/C=C\Nc1cccc(OC(F)(F)F)c1)c1ccnn1-c1cccc(C#N)c1 |
117,682,581 | CC(C)=C(C)[C@@H](C)N(C)C |
164,042,789 | CC1CC=Cc2cc3ccccc3c(OS(=O)(=O)C(F)(F)F)c21 |
51,092,769 | CCN1CCC(CNC(=O)c2ccc(N3CCCCC3=O)cc2)CC1 |
165,001,526 | C#CCOC1C[C@H](C)O[C@@H]1CC.CC[C@H]1O[C@@H](C)[C@@H](CC(=O)NCCN)C1O.CC[C@H]1O[C@@H](C)[C@@H](O)C1CC(=O)NCCN |
184,662 | COc1cccc2c1C(=O)C(O)(O)C2=O |
139,637,550 | CCOC(=O)c1c(OC)nn(C)c1S(=O)(=O)O |
70,063,894 | CCc1c(CCl)c(C)cc[n+]1[O-] |
159,307,891 | CC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1 |
160,899,037 | BrB(Br)Br.C1CCOC1.COc1ccc(F)c(Br)c1C=O.Fc1ccc(F)c(Br)c1.O=Cc1c(F)ccc(F)c1Br.O=Cc1c(O)ccc(F)c1Br |
68,992,964 | Cc1ncc(F)cc1C1CCCN1C |
89,439,985 | CCCCc1oc2ccc(S(C)(=O)=O)c(N)c2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 |
170,969,729 | CNc1c(C(N)=O)sc2ccc3c(c12)N=CC(OC1N=C(Cl)NC=C1CN1CC(F)(F)C1)N3 |
145,609,997 | CC(=O)C1(C)OCC[C@@H](C)O1 |
153,505,202 | O=C(P)OCC1c2ccccc2-c2ccccc21.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]... |
9,654,558 | COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1OC |
162,664,650 | Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4nnc(CC(C)C)o4)C3)c(N)c12 |
160,225,113 | C=C(C)C(=O)OCCN=C=O.C=C(O)OC(=O)C(=C)C.C=C(OC(=O)NCCOC(=O)C(=C)C)OC(=O)C(=C)C.COCCC[Si](C)(OC)OC.COCCC[Si](C)(OC)OC |
132,094,008 | Cc1cc(C)nc(C(C)Cc2cccc3nc(C(C)C)sc23)n1 |
163,730,754 | NC1=CC=C(Br)CC1C(=O)c1ccccc1 |
92,674,510 | COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 |
124,256,811 | COCC[C@H](CO)NC(=O)Nc1ccc(F)c(-n2nnnc2C)c1 |
118,790,371 | CC(=O)c1cccc(C(=O)NCC2(CN3CCCC3)CC2)c1 |
24,727,453 | CCCC(=O)CCCC(=O)OCC |
58,838,342 | COC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2c(F)cccc2Cl)ccc1C |
14,386,855 | CC(OCc1ccccc1)C1OC1C(=O)c1ccccc1 |
169,093,537 | CCCCC(CCCC)(CCCC)[Sn]c1cnc(CO[Si](C)(C)C(C)(C)C)o1 |
70,231,927 | CCCCNC(=O)C(C)=O.NS(=O)(=O)c1ccccc1 |
57,879,695 | CC(C)=c1c(C)c(C#N)c2nc3ccccc3n2c1=O |
1,194,685 | Cc1cc(=O)n2c(C(=O)Nc3ccc(C)c(C)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 |
156,687,750 | CCC(=O)NC(Cc1ccc(OC(=O)CC)cc1)C(=O)O |
135,880,036 | COc1cc(/C=N\n2cnnc2SCc2ccccc2)cc(Br)c1O |
153,419,480 | [C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(COc3ccc(C#N)cc3)c2)cc1 |
119,061,687 | COCC1(NC(=O)c2cccc(OCCN)c2)CCCC1 |
159,694,567 | C.CC1(C(=O)NCc2ccccc2)COC(=O)OC1.CCC.NCc1ccccc1 |
53,148,210 | O=C(CC1CCCC1)NCc1cccnc1-c1ccc(F)cc1 |
95,358,897 | CC(C)[C@H](C)NC(=O)COc1ccccc1C(C)(C)C |
66,749,576 | Clc1ccc(Oc2ccc3nc(-n4cccn4)nc(Nc4ccccc4)c3c2)cc1 |
137,190,667 | CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)Oc3ccc(C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4)cc3)CC2)cc1 |
144,278,181 | COC1C=C(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C=CC1 |
170,106,303 | COc1c(Br)c(F)cc2ncc3c(c12)n(C)c(=O)n3C |
139,327,081 | CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(CCN(C)C(=O)O)nn1 |
49,506,608 | COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1ccccc1 |
71,459,725 | CC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1 |
88,743,806 | Cc1cc(Cl)ccc1/N=C/N(C)C(=O)N(C)SN(C)C(=O)ONC1SC(C)(C)C(=O)N1C |
88,137,525 | Cc1cc(COc2ccc(C(=O)NC3CCN(CC(C)CCC(=O)NO)CC3)cc2)c2ccccc2n1 |
121,533,115 | O=C(c1cc2ccccc2s1)N1CCC(Nc2nccs2)CC1 |
132,075,376 | c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c(-c7ccccc7)nc(-c7ccccc7)nc5n6-c5ccccc5)ccc43)n2)cc1 |
23,125,902 | CCC(C(C)OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1 |
67,970,565 | O=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1)c1ccc(OC(F)F)cc1 |
168,887,872 | CN(C)c1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2s1 |
145,176,922 | CC.COCC1CCN1C(=O)CN(C)C(=O)Cc1ccccn1.Cc1ccccc1-c1ccccc1 |
92,207,467 | CCOc1ccc([C@@H]2C[C@@H](C)CN2)cc1 |
159,827,332 | CC(=O)C(CC#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCBr |
3,153,582 | COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 |
130,418,948 | CC(C)(C)OC(=O)N1CCC2(CCC(C(F)(F)F)N2C[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@@H]32)CC1 |
69,404,458 | CC(C)Oc1ccc(CNC(N)=O)cc1 |
141,082,166 | CC=NOCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F |
89,963,327 | COCCS(=O)(=O)C(C(=O)NCc1cc(C(C)C)no1)c1nc2ccc(-c3ccccc3)cc2s1 |
135,993,843 | O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1-c1ccc2scnc2c1 |
64,525,790 | CSc1cccc(NC(=O)c2cc(N)n[nH]2)c1 |
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