CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,908,291 | O=C(O)N1CC[N+](Cc2ccccn2)(c2ccc(C(F)(F)F)cn2)CC1 |
139,604,268 | COc1cc(C2(O)COC(=O)/C=C\C(=O)O2)ccc1OCCCN1C2CCC1CC(c1noc3ccccc13)C2 |
94,863,975 | Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)c2cccc(Br)c2)cc1 |
47,021,437 | CCOC(=O)c1ccc(NC2CCN(CC(N)=O)CC2)nc1 |
170,661,876 | c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cccc5oc6ccc(-c7ccccc7)cc6c45)c4ccccc34)c2)cc1 |
148,772,413 | O=C(CCC(=O)CS(=O)(=O)F)CS(=O)(=O)F |
134,313,195 | CC(O)CC1=NC2(c3ccccc3Cl)CCCC(O1)C2=O |
167,371,261 | Cc1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C |
71,190,504 | CC1=N[C@H](Cc2cccn2C)C(C)(C)C1 |
59,205,007 | Cc1ccc(N2CCOCC2)c(C(F)(F)F)c1 |
17,683,492 | O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)c(F)c1F |
19,043,957 | CCCCOC1CCC(/C=C/C#C/C=C/C2CCC(CCCC)CC2)CC1 |
68,581,026 | Cc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N(C)C(=O)N(C)C |
149,457,225 | COC(=O)C1=C(Cl)C(N)N=C(C2=C(F)C(OC)=C(Cl)CC2)N1 |
163,541,391 | CCCc1c(N)c(N)c(C(C)(CC)CC)c(N)c1N |
16,784,906 | Cc1c(N)cc(C#N)cc1F |
121,498,640 | COCc1cc(CNC(=O)c2ccc3c(c2)N(C)C(=O)CO3)[nH]n1 |
139,325,013 | O=C(NCCC(=O)N1CCCCC1)c1csc(SS)c1 |
138,688,892 | O=C(Nc1ccc(O[C@H]2CCN(C(=O)O)C2)c(-c2ccc(F)c(F)c2)c1)OCc1ccccc1 |
154,653,665 | CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CCCCC4=O)cn3)C2)nc1 |
130,335,289 | CC(CC1CN(Cc2ccccc2)C(=O)[C@@H](C(C)C)N1C(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CCCl)Cc1ccccc1 |
24,763,473 | CCc1c(C(C)(C)C)[nH]c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc12 |
58,343,918 | CB(C)c1ccc(Cc2nncs2)cc1 |
92,720,645 | CCOC(=O)N1CCC(Nc2c(N3CCC[C@@H](C)C3)c(=O)c2=O)CC1 |
27,659,839 | CCCCCNC(=O)c1cc2ccccc2cc1OC |
138,592,861 | CSC1c2ccc(C)cc2C1SC |
41,644,996 | CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O |
135,213,799 | C[C@@H](Cc1cc2ccccc2s1)NC(=O)NC[C@@H]1Cc2ccc(O)cc2CN1C |
123,618,422 | ON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCC(F)(F)C3)cc12 |
125,860,901 | Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\n4cnnc4)c3C)sc3c2CCCC3)cc1 |
158,383,061 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n6c5c4Oc4ccccc4-6)cc3)c3cccc4oc5ccccc5c34)cc2)cc1.c1ccc2c(c1)Oc1c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc3)ccc3c4ccccc4n-2c13.c1ccc2c(c1)Oc1c(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5ccccc5c4)cc3)ccc3c4ccccc4n-2c13.c1ccc2c(c1)Oc1c(-c3ccc(N(c4cccc... |
166,050,581 | Cc1cccc(-c2cn(-c3cccc([C@H](C)Sc4nncn4C)c3)nn2)c1 |
138,537,011 | CC(C)n1c(=O)c2cnc(Nc3cc4c(cc3Cl)CNCC4)nc2n1-c1ccnc(C(C)(C)C)c1 |
7,638,829 | Cc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1C |
54,129,970 | O=C(O)Cc1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1 |
88,504,858 | O=C(O)C1=C2C(=O)C=CC=C2C(C(=O)O)C2=C1CC2 |
147,721,003 | N#C[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(-c2csc(C(=O)N3CCN(C4CC4)CC3)c2)cc1F |
90,044,255 | C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(NC(CC(C)C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O |
10,112,738 | COc1cc2c(Nc3cccc4occc34)ncnc2cc1OCCCN1CCCC1 |
68,543,773 | NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@H]4F)c3c2Cl)CC12CCC2 |
139,322,381 | CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/C2OCC[C@@]3(CO3)[C@@H]2O)O[C@@H]1C |
121,306,941 | [H]/N=C(\N)N(C)C(=O)[C@@H](CCC1CCCCC1)C[C@@H]1CCCC(=O)C1 |
169,571,889 | CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](C)C(C)C)C(=O)N(C)[C@@H](C)C(O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)CC[C@@H](CO)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc(C)c1)C(C)=O)C(=O)N[C@@H](CO)C(=O)O)... |
163,518,104 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6c(ccc7c8ccccc8n(-c8ccc(-c9ccccc9)cc8)c76)c5c4)n3)cc2)cc1 |
56,591,149 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(N[C@@H]5CCN(C(CF)CF)C5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
59,864,703 | COc1cccc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1 |
6,552,898 | O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 |
67,751,471 | O=C(O)Oc1cn(-c2ccc(F)cc2F)c2cc(N3CCC(CSc4ccccc4)C3)c(F)cc2c1=O |
89,153,807 | C=C/C=C(\C=C)C(=O)Nc1ccc(OC2CCCC2)cc1 |
51,199,244 | CN(Cc1ccc(N(C)C)cc1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O |
22,560,898 | COc1cccc(C)c1C1(N2CCCC2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21 |
23,219,660 | CC(C)c1ccc(-c2ccc(C(C)C)cc2OO)cc1 |
18,585,876 | COc1ccc(S(=O)(=O)CCCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 |
161,658,363 | C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(CCOC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1 |
68,693,600 | CCCC[Sn](CCCC)(CCCC)c1cc(C(O)(CC)CC)[nH]n1 |
160,488,653 | CC(CC(=O)CN)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C |
163,365,811 | COC(=O)C[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccccc54)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
164,024,883 | CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccccc3)c2)C2(CC2)C1 |
145,603,627 | C=C/C=C(\C=C)c1ccc(C(C)OC(=O)C(C)(C)C(C)C)cc1 |
53,992,530 | CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2Br)ccc1O |
159,747,714 | Cn1cc(-c2cnc3ccc(N)nc3c2)cn1.Cn1cc(-c2cnc3ccc(Nc4nnc(NS(=O)(=O)c5ccccc5)s4)nc3c2)cn1.O=S(=O)(Nc1nnc(Br)s1)c1ccccc1 |
156,442,631 | O=C1OC2(CCNCC2)CN1C1CCC(P(=O)(O)O)CC1 |
5,402,919 | O=C(N/N=C\c1ccccc1C(=O)O)c1cccs1 |
13,510,171 | NNCCC1CCCCC1 |
136,757,676 | COc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccc(O)cc3O)n2-c2ccc(C)cc2)cc1 |
59,932,339 | CC(O)/C(CCCc1ccccc1)=N\NC(=O)OC(C)(C)C |
7,256,329 | C/N=C1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)C(=O)N1C |
138,665,456 | CC(C)(C)OC(=O)NC1C2CCC1CN(C(=O)[C@@H]1C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN1S(=O)(=O)c1ccc(OCC3CCCCC3)cc1)C2 |
690,675 | COc1ccc(CNC(=O)CC#N)cc1 |
157,542,088 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCC(N)=O)C(C)(C)CCC1.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)OC(=O)CCCCCCCCCCCCCCCCC |
168,183,227 | CCOC(=O)/C(F)=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)[C@@H](CC(C)C)Nc1cccc(Cl)c1 |
19,022,498 | CC#N.O=C(O)CCl |
22,642,534 | C[n+]1cc2c(=O)[nH]c[n+](C)c2[nH]1 |
87,064,821 | CCCCCCCC/C=C\CCCCCCCCC(C(=O)[O-])[N+](C)(C)C |
137,352,669 | CC1(CO)NC=C(C(N)=O)O1 |
12,760,594 | CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1 |
44,458,663 | COc1ccccc1N1CCN(CCCCNC(=O)C2CC3CCC2C3)CC1 |
17,386,343 | NC(=O)C(=S)N1CCOCC1 |
18,635,616 | CC(O)c1cncn1[C@@H]1CCC[C@H]2CCCC[C@@H]21 |
157,578,004 | c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)cc3)cc2)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5ccccc5cc4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)cc2)cc1.c1ccc2cc(-c3nc4ccccc4nc3-c3ccc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)cc3)ccc2c1 |
66,593,065 | COC(=O)C(CC(C)C)NC(=O)NC1C2CC3CC(C2)CC1C3 |
160,785,434 | CCC(C(N)=O)c1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.CC[C@@H](C(N)=O)c1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.CC[C@H](C(N)=O)c1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F |
18,372,617 | O=C(NC1CCc2ccccc21)c1ccc2cccnc2c1O |
161,650,663 | Cc1cc(C)c2c(c1)-c1cc3c4ccc(C)cc4c(-c4ccc(-c5ccc(-c6cc7c8ccc(C)c9c8c(cc7c7ccc(C)cc67)-c6cc(C)cc(C)c6-9)cc5)cc4)cc3c3ccc(C)c-2c13.Cc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cc5c6ccc(C)c7c6c(cc5c5ccc(C)cc45)-c4ccccc4-7)cc3)cc1)cc1c3ccc(C)c4c3c(cc21)-c1ccccc1-4.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2c(-c2ccc(-c4ccc(-c5cc6c7cccc8c7c(cc6c6c... |
169,282,189 | c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5Oc5cc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc3c54)cc2)cc1 |
170,284,870 | Cc1nc2c(ncn2[C@@]23C[C@H]2[C@@H]2COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]3[C@@H]2O)OC(n2cnc3c(N)ncnc32)[C@@H]4F)c(=O)[nH]1 |
100,007,829 | COC[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 |
117,867,684 | NC(=O)c1cnn2cc(-c3ccccc3)cc2c1N[C@H]1CCCN(C(=O)O)C1 |
117,902,768 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N\O)[C@](C)(CCCO)[C@H]3CC[C@]12C |
97,327,310 | CN(C)c1cccc(OC[C@H](O)COc2ccc(C#N)cc2)c1 |
154,004,257 | Cc1cccc2c(N(C)c3ccc(S(=O)(=O)N4CCN(c5ccccn5)CC4)cc3)nn(CC(=O)O)c12 |
71,049,624 | CC(C)C[C@@H](CO)N1C=[N+]([C@@H](C)c2cccc3ccccc23)CC1 |
38,951 | C=CCOc1c(Cl)cc(C(=O)O)cc1Cl |
3,520,373 | O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(F)cc1F |
140,313,376 | CCc1ccc2cc3ccccc3c(OC(=O)CCC(=O)O)c2c1 |
53,732,400 | CCN(CC)OB(ON(CC)CC)ON(CC)CC |
145,629,491 | CCCCC1(CCNC(=O)OC(C)(CC)CO)CC1CNC(=O)c1cc2ccncc2o1 |
68,705,150 | Nc1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1 |
167,281,910 | CC1(N(c2ccc3c(c2)-c2c4ccccc4cc4cccc-3c24)c2ccc3c4ccccc4n(-c4cccc(-c5c6ccccc6c6c7c(cccc57)-c5ccc(N(c7ccc8c(c7)N(c7ccccc7)C7C=CC=CC87)c7cccc8sc9ccccc9c78)cc5-6)c4)c3c2)C=c2c(sc3ccccc23)=CC1 |
161,001,453 | COCC(C)(C#N)NC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2O)ccn1 |
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