CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,252,117 | COc1ccnc(C(=O)N(C)[C@@H](C)c2cccnc2)c1 |
164,804,921 | CC(C)C(=O)Nc1cc(NCc2ccccc2)cc(NC(=O)C(C)C)c1 |
1,746,125 | Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(Cc4ccccc4)Cc4ccccc4)cc3N2)cc1 |
169,634,294 | CC(C)n1c(=O)c(-c2cc(F)c(NS(=O)(=O)Cc3ccc(F)cc3)c(F)c2)cc2cnc(N)nc21 |
25,433,375 | CCc1sc(C(=O)NNC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)cc1C |
13,285,820 | OC(c1cccnc1)c1cccc(F)c1 |
165,008,773 | O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OCc6ccccc6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.O=C(Oc1cc(C(=O)Oc2cc(C(=O)Oc3cc(C(=O)Oc4cc(C(=O)OC5CCCCCC5)cc(O)c4O)cc(O)c3O)cc(O)c2O)cc(O)c1O... |
169,882,873 | CC(C)(C)OC(=O)N1CCc2c(ccc3c(O)cc(=O)oc23)C1 |
56,755,869 | COc1ccccc1Oc1ncccc1CNC(=O)c1nc[nH]c1C |
125,909,660 | C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1C#N |
53,121,485 | CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCC3)no2)c1 |
144,904,528 | CC(C)c1ncccc1CNI=O |
70,691,903 | N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1 |
24,938,246 | CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(CC(=O)O)CC5)cc4)nc32)cc1 |
13,887,316 | CC(=O)Oc1cc(/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1 |
68,266,656 | CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(CCOC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(F)cc2)CC(C)C(=O)O)cs1)C(C)C |
156,413,449 | CC1(C)CCNc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)cc21 |
87,315,784 | CN1CCN(CCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 |
161,584,536 | CSCC[C@H](CC(=O)[C@@H](N)CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CO)C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(=O)NCCNc1cccc2c(C)cccc12)C(=O)NCC(=O)O)[C@@H](C)O |
157,301,958 | CC1CO1.COC(=O)OCC(C)OC(=O)OCC(C)CC(=O)OCc1ccccc1.O=C(CC1CO1)OCc1ccccc1.O=C=O |
9,993,922 | CN1CCc2cccc3c2C(C1)CN3c1ccc(F)cc1 |
2,477,551 | CSc1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1 |
153,745,268 | NC(=O)c1cc(C=Cc2ccccc2)ccc1-n1nc2ccc3ccccc3c2n1 |
153,569,695 | C=CCOC(=O)[C@H](C)OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C |
90,667,632 | COc1cc(OC)cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1 |
139,792,601 | CC(C)(C)[Si](C)(C)OCCc1cccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1 |
92,551,939 | CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 |
161,974,701 | C1=CCCCCCC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C=CC(=O)OCC1COC(=O)O1.Cc1cc(C)c(N2[CH-]N(C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.O=C(C=CCCCCCC/C=C/C(=O)OCC1COC(=O)O1)OCC1COC(=O)O1 |
95,808,021 | O=C1NC2(CCN(C(=O)[C@@H](c3ccccc3)N3CCCC3)CC2)Oc2ccccc21 |
1,319,577 | CCOC(=O)c1ccc(-n2c(=S)[nH]c3cc(C(=O)OC)ccc3c2=O)cc1 |
94,197,548 | C[C@H]1C[C@H](C)CN(CCNC(=O)c2scnc2Cl)C1 |
68,813,591 | CCC(c1cc2cc(C(=O)O)ccc2o1)C(C)c1ccc(OCC(=O)C(C)(C)C)c(C(C)C)c1 |
18,622,391 | CCC([N+](CC)(CC)CC)[Si](OC)(OC)OC |
25,709,584 | C[C@@]1(c2cccc(Br)c2)NC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O |
54,172,549 | COc1ccc2c(c1)C(=O)C(=Cc1ccccc1)CO2 |
11,565,540 | Nc1n[nH]c2ccc(NC(=O)c3ccc4cn[nH]c4c3)cc12 |
170,698,634 | Cc1nn(COCC[Si](C)(C)C)cc1-c1nc(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2)c2cc(Cl)ncc2n1 |
19,799,658 | CCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=C(CCCC)C(=O)OC1O |
86,679,069 | Cc1cc(-c2nc3cnc(Oc4ccccc4F)nc3o2)cc(C)c1OCC(=O)Cl |
140,550,954 | CN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)C3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1 |
124,967,864 | Cc1cc(C(=O)N2CCC[C@H](c3ccnc(=O)[nH]3)C2)on1 |
155,338,913 | O=C1CCC(N2Cc3cc(C(=O)N[C@@H](CC(F)(F)F)c4ccc(F)cc4)ccc3C2=O)C(=O)N1 |
170,402,430 | N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-n1c2ccc3cccc4c3c2c2c3c(ccc5c6ccccc6n4c53)ccc21 |
60,862,416 | C=CC(=O)N1CCc2ncccc2C1 |
156,427,210 | COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H](Nc2cnc4c(c2)cc(-c2nc5cc(C(=O)N6C[C@@H]7CC[C@H]6[C@H](N)C7)cc(OC)c5n2C)n4CC2CC2)C3)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12 |
125,026,237 | Cn1cncc1-c1nccnc1[C@@H]1CCCN(Cc2cnccn2)C1 |
40,822,430 | COc1ccc(NC(=O)C[C@@H]2CS(=O)(=O)C[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 |
156,526,616 | Cc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCOC[C@@H]5C)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(C4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F |
132,045,714 | CCCc1cc(C)[nH]c(=O)c1I |
2,138,440 | CCOc1ccc(-c2nc(=S)c3c([nH]2)Oc2c(C)cccc2C3)cc1 |
154,209,034 | CN(C(=O)COc1cccc2cccnc12)[C@H](CN1CC[C@H](O)C1)c1ccc(NS(C)(=O)=O)cc1 |
23,389,600 | CSc1cc(SC)c(CSCC(O)COc2cccc(OCC(O)CSCc3c(SC)cc(SC)cc3SC)c2)c(SC)c1 |
90,313,147 | C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2C(=O)O)ccn1 |
164,047,618 | CC=C(OCCN)C(OC)=C(C)C |
15,366,646 | [O-][n+]1cc(Cl)c(Cl)c(Cl)c1 |
164,623,479 | Cc1cc(OCCCCCCC[N+]2(C)CCCCC2)cc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)c1 |
168,213,340 | CN1C2CCC1CN(C(=O)c1cnc3c(c1)C(c1ccn4nccc4c1)=CC3)C2.[H][H] |
49,856,065 | CN(C(=O)c1ccnc2nc(-c3cccs3)[nH]c12)C1CCCNC1 |
10,576,887 | Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CCN)c3Cl)cccn2c1Br |
54,054,177 | Cn1ccnc1-c1c(C(=O)NC=S)n([O-])c2ccccc2[n+]1=O |
91,661,122 | Cc1cc(Cn2ccnn2)c2ccccc2n1 |
117,693,646 | O=C(CCc1cc(=O)c(=O)[nH][nH]1)NCc1ccc(N2CCOCC2)cc1 |
160,870,574 | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21.c1cc(-c2cccc(C3c4ccccc4-c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1.c1ccc2c(c1)c1ccccc1n2-c1cc... |
137,527,059 | [N-]=[N+]=N[C@H]1C(OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 |
143,548,878 | C#C.C/C=C\C(F)=C(\F)CN(N)/C(=N\N)c1cc(-c2ccc(N3CCCC3)nc2)cnc1N |
69,285,813 | CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)CN1CCOCC1)c1ccc(F)cc1 |
87,724,059 | Cc1cccc(C(=O)Nc2nc(S(C)(=O)=O)cs2)c1Br |
18,322,276 | CCC(=O)Nc1c(C)cccc1OC |
89,909,658 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4)nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4)n3)c2)cc1 |
144,069,417 | CC.CC1(C)NC(COc2cc(Cl)c(C=O)cc2F)CO1.CCC.CNNC(=O)c1ccc(OC(C)C)c(Cl)n1 |
126,703,243 | CC1(Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)CCCC[C@@H]1c1cn[nH]c1 |
70,431,790 | CCc1cc2c(o1)CC(C)NC2c1ccc(F)cc1 |
5,298,165 | CCOc1ccccc1NC(=O)c1cc(C(F)(F)F)nn1C |
43,068,773 | COc1ccccc1CC(=O)Nc1ccccc1Cn1cccn1 |
25,652,926 | CNS(=O)(=O)c1cc(C(=O)Nc2ccc3oc4ccccc4c3c2)ccc1OC |
4,558,051 | COc1ccc(-n2c(-c3ccncc3)nc3ccc(Cl)cc3c2=O)cc1 |
134,285,751 | CCCC1(CCC)OC2C(CO)OC(n3cc(F)c(=O)n(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3=O)C2O1 |
17,285,411 | CCC(NC(=O)C1CC1)C12CC3CC(CC(C3)C1)C2 |
88,663,229 | CC(C)(C)[Si](C)(C)OCC[C@H]1CN(SC(=O)c2cccc([N+](=O)[O-])c2)C1=O |
168,924,248 | CCNC(C(Cl)Cl)C(C)(O)c1ccc2ccoc2c1 |
130,288,223 | C=C(C)C(=O)OCCOP(=O)(O)OCC(CO)OC(C)=O |
157,950,604 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3C4)cc21.Cc1ccc2c(c1)-c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1C2.c1ccc(-c2cccc(-c3ccc4c(c3)-c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3C4)c2)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)-c2cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc2C3)cc1.c1ccc(C2(c3ccccc3)c3ccccc3... |
18,404,848 | N#Cc1ccc(NCC#Cc2ccc(C(=O)c3cccs3)cc2)cc1 |
156,376,600 | OC[C@H]1O[C@@H](c2ncnn2-c2ccc3c(c2)CC=N3)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O |
70,670,763 | CN(Cc1cccc(-c2ccco2)c1)Cc1cccc(-c2ccco2)c1 |
155,793,371 | CNC[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O |
121,225,166 | COc1ccc(C(C)C)cc1-c1cc(C(CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 |
97,168,429 | CSc1nccc(N2CCN[C@@H](C(=O)O)C2)n1 |
169,258,893 | COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C |
169,711,794 | Brc1ccnc2c1ccc1cccnc12.c1cnc2c(c1)ccc1ncccc12 |
52,941,181 | N#CC1=C(N)OC2=C(C(=O)N[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 |
142,619,089 | O=C(CCCCc1ccc(Br)cc1)NO |
53,563,182 | CC(C)CCC(=O)N(C)CC(=O)Nc1ccc(Br)cn1 |
56,881,025 | Cc1[nH]c2ccc(CNc3cc(C(=O)NC4CC4)ccn3)cc2c1C |
71,337,172 | CCCCCCCCC(O)c1ccc(C=CC(O)CCCC(=O)OC)cc1 |
67,376,957 | Cc1nccn1-c1ccc2nc(-c3ccccc3Oc3ccc(F)cc3)ccc2c1 |
89,923,309 | COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1 |
92,411,990 | CC(C)n1nc(CC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)c2ccccc2c1=O |
117,950,440 | O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCN6CCCCC6C5)cc4)nc23)CC1 |
170,397,130 | CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCNS(C)(=O)=O)c(C#N)c1 |
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