CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,670,783 | C=Cc1cccc(C(CCN)CCCC)c1 |
24,780,962 | CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21 |
156,422,642 | Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(C#N)c6-c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6-n6c7ccccc7c7cc(-c8ccc(C)cc8C)ccc76)c(C)cc5C)c4)n3)cc2-c2c(C#N)cccc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1 |
67,474,205 | CCOc1nc(NCc2ccc(O)cc2)nc(Nc2ccc(C(=O)O)c(O)c2)n1 |
93,120,389 | COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C(=O)[C@H](C)O3)c1 |
156,915,151 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
145,595,044 | COc1ccc(C(=O)NC[C@@H]2C[C@H](O)C[C@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)O2)cc1 |
11,858,062 | COC(=O)C(N)Cc1ccc(Oc2ccc(CC3C(=O)Nc4ccccc43)c(C(F)(F)F)c2)cc1 |
163,897,819 | CN1C(=O)C(C(=O)c2ccccc2O)c2ccccc21 |
123,632,693 | CCOC(O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(C)c4ccccc4)s3)nn2)c1 |
100,674,206 | c1ccc(-c2nc(SCc3nc(C4CC4)n[nH]3)n[nH]2)cc1 |
139,991,200 | FC12CCC=CC1C1C=CC2C1 |
59,835,544 | CCC(=O)Nc1ccn([C@@H]2O[C@H](COP)[C@@H](C)[C@@H]2C)c(=O)n1 |
121,579,913 | CC1CCN(CCCCNC(=O)N2CCC(C)[S+]([O-])CC2)CC1 |
163,606,544 | CC(C)(I)C(=O)OCCN(O)CCOC(=O)C(C)(C)I.CC(I)C(=O)OCCN(O)CCOC(=O)C(C)I.CCC(I)C(=O)OCCN(O)CCOC(=O)C(I)CC.CCCC(I)C(=O)OCCN(O)CCOC(=O)C(CC)CI.CCCCN(O)CCCCOC(=O)C(C)I.O=C(CCCCI)OCCN(O)CCOC(=O)CCCCI.O=C(CCCI)OCCN(O)CCOC(=O)CCCI.O=C(CCI)OCCN(O)CCOC(=O)CCI.O=C(OCCN(O)CCOC(=O)C(I)(I)I)C(I)(I)I.O=C(OCCN(O)CCOC(=O)C(I)CI)C(I)CI.O=C... |
56,722,428 | CCc1cc(CN(C)Cc2ccc3c(C)cc(=O)oc3c2)on1 |
88,424,612 | CC(=C\c1ccc(OC(F)(F)F)cc1)/C(O)=C(\C#N)C(N)=O |
89,350,924 | O=C(OCc1cccc(C(F)(F)F)c1)C1CC(F)CN1Cc1ccc(C(F)(F)F)cc1 |
143,893,008 | CC(C)(O)C1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4CC2C3(C)C)C1 |
97,008,344 | Cc1nc([C@H](NC(=O)Nc2ncc(C)s2)c2ccccc2F)no1 |
166,984,757 | Cc1cccn2c(CCNC(=O)c3nn(Cc4ccc(Cl)cc4)c4ccc(F)cc34)nnc12 |
92,645,877 | C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 |
140,050,830 | NC(=O)[C@H]1CCCN1c1ccc(Cl)nc1 |
69,404,183 | Nc1ccc(F)c(C2CCNCC2)c1 |
96,390,891 | CNc1nc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cs1 |
142,194,617 | C=C(O)CCC(=C)CC(/C=C\C)=C/C=C/OCc1c(C)cccc1C |
124,353,000 | CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(CC)cc3)n2C)cc1 |
56,632,528 | CC(=O)NCC(=Cc1ccc(S(C)(=O)=O)cc1)C1=C(C)Cc2ccc(F)cc21 |
123,939,639 | Cc1cc(OC(F)F)c(C(=N[S+]([O-])C(C)(C)C)c2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(C(=O)OC(C)(C)C)c12 |
159,270,285 | CC(C)(C)OC(=O)N1C[Si](C)(C)CC1C(=O)NCc1cccc(Cl)c1F.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C(N)C[Si](C)(C)CCl.COC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)OC(C)(C)C.COC1=N[C@H](C(C)C)C(OC)=NC1.COC1=N[C@H](C(C)C)C(OC)=N[C@H]1C[Si](C)(C)CCl.C[Si](C)(CCl)CCl.NCc1cccc(Cl)c1F.S.S=S.S=S=S.S=S=S=S.S=... |
2,374,547 | CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(Cl)cc1Cl |
23,569,200 | OC[C@H]1O[C@@](O)(N2CNc3cccnc32)C[C@@H]1O |
67,972,467 | COC(=O)c1ccc(/C=C\CC[C@@H](NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1 |
90,669,845 | CC[n+]1cccc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(-c6ccc(-c7ccc[n+](CC)c7)cc6)cc5)cc4)cc3)cc2)c1 |
157,913,968 | CCOC(=O)C/C(=C\C(C)(C)C)P1(=O)N(c2ccccc2)CCN1c1ccccc1.CCOC(=O)C=C=CC(C)(C)C.S=C(NCCOP1N(c2ccccc2)CCN1c1ccccc1)Nc1ccccc1 |
129,554,159 | O=C1C[C@H]2[C@H](CCN2C(=O)OCCF)N1Cc1cccnc1 |
97,020,061 | C[C@H](CNC[C@H](O)COc1ccc(F)cc1)c1cccc(Br)c1 |
146,232,850 | OCC1(COC2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(O)N2Cc2ccc(Br)cc2)CC1 |
116,019 | Nc1ccc(Cl)cc1Sc1cc(Cl)ccc1N |
156,484,799 | c1ccc(-c2ccc(C3=NC(c4ccc(-c5ccc(-c6c(-c7ccccc7)c(-c7ccccc7)nc(-c7ccccc7)c6-c6ccccc6)cc5)cc4)=NC(c4ccc(-c5ccccc5)cc4)N3)cc2)cc1 |
50,776,310 | Cn1c(=O)c(-c2noc(C(=O)N3CCN(C4CCCCC4)CC3)n2)nn(-c2ccc(F)cc2)c1=O |
159,727,176 | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
143,635,835 | CC(O)(OC(=O)C(F)(F)F)c1ccccc1 |
137,065,048 | CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N(CC)CC)cc3)S2)cc1 |
10,893,587 | COC(=O)CSCC(c1cc(Cl)ccc1N)c1ccccc1F |
23,398,764 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)CN(CC)NS(=O)(=O)CC(C)C)c1 |
98,414,987 | CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C |
129,813,913 | C1=CC(N2CCCCC2)Oc2ccccc21 |
156,505,109 | CN(c1ccc2ncnc(Oc3ccc(N4CCOCC4)c(Cl)c3)c2n1)C1CCNC1 |
129,092,012 | OC(CCc1c(F)cccc1-c1cnc[nH]1)C1CCCCC1 |
155,763,900 | C=C(C)C1C=C/C(=C\O[Si](C)(C)C(C)(C)C)CC1 |
68,630,431 | Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncccc4F)c(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl |
143,885,862 | CCN(CC)C(=O)CN(CC1CCCCC1)C(=O)C(=O)c1c[nH]c2cc(OC)ccc12.[H][H] |
6,072,514 | O=C1NC(=S)S/C1=C\c1c(OCc2cccc(F)c2)ccc2ccccc12 |
91,676,012 | CCN(CC)c1ccc(N)cc1NC(=O)c1ccccc1OC |
139,743,015 | FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1c(C(=O)c2ccccc2)ccc2ccccc21)c1ccccc1 |
145,279,606 | C/N=C(/CC(C)(/C(C)=C/C=C(\C)F)C(F)(F)F)c1ccc(C(=O)NC2CC(Cl)=NO2)c(C)c1.CCl.CCl |
146,220,359 | CCn1cc(CO[C@@H](c2ccc(C)c(CO)c2)C(C)(C)C(=O)O)nn1 |
66,619,939 | COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C |
169,680,671 | CC(C)(C)c1ccccc1N(c1cccc(-c2cccc3cccc(C(C)(C)C)c23)c1)c1cccc2c1-c1ccccc1C2(C)C |
25,382,289 | O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1 |
166,471,742 | CSc1ncc(CN2CCN(c3nc4ccccc4o3)CC2)cn1 |
158,288,135 | COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3nncs3)ccc12 |
163,364,149 | OC[C@@H](O)[C@H](O)COO |
49,842,648 | CC(C)Oc1ncc(-c2nc(-c3ccc(OCC(=O)O)c4occc34)no2)cc1Cl |
15,057,324 | CN1CCN(CCCC2CCNCC2)CC1 |
23,204,607 | COc1cc(F)c(C=O)cc1OC1CCOC1 |
162,018,508 | CCn1c(-c2ccc(OCCBr)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN=[N+]=[N-])cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCNS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CS(=O)(=O)Cl.[N-]=[N+]=[N-] |
25,370,814 | C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C[C@H](C)O1 |
58,442,452 | Cc1cc(Sc2ccccc2)cc(C)c1C(=O)CBr |
55,267,202 | COc1ncc(CCO)cn1 |
145,570,571 | CCC=C(O)C1CCN(c2cc(Nc3ccc(OC)c(C)n3)c3nccn3n2)C1.CCCC |
66,730,257 | CC1CCC(CCc2ccccc2)(CCc2ccccc2)C(=O)O1 |
22,945,584 | CCOc1cccc(C[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)c1 |
170,227,812 | COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CCC(=O)N6)C4)CO5)c3C)c2C)cnc1CN1CCN(C(C)=O)CC1 |
59,162,388 | CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(NCC(=O)O)cc(C(F)(F)F)c1 |
117,840,635 | N#C[C@@]1(C2CC2)CCN(N2CC=CN=C2Nc2ccc(C(=O)NC3CCOCC3)cc2)C1=O |
160,626,444 | CC(C)OC(C)O.CCCCC(C)OC(O)CCC.CCCCCCC(C)OC(C)O |
68,228,796 | COCCN1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccc(OC)cc2S(=O)(=O)C3)C1 |
146,681,145 | NC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 |
70,138,715 | CN1c2ccccc2C(C(=O)Oc2c(F)ccc(F)c2F)c2c(Cl)cccc21 |
66,709,457 | C=CC(=O)OCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
129,167,665 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(N5CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@@H]76)CC5)cc4NC(C)=O)nc3N(C)C2=O)c1Cl |
161,910,078 | COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=C[C@]6(C)C5C(O)C[C@@]43C)cn(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO.Cc1oc(=O)oc1CBr |
10,998,287 | O=Cc1c(C(F)(F)F)ccc(F)c1F |
92,499,153 | CC(=O)NC1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCCOc2ccccc2)S1 |
21,529,437 | NOC(=O)C(N)(c1ccccc1)c1ccccc1 |
139,554,844 | CCCC(C)C1CN(C(=O)[C@@H](C)O)C1 |
21,995,972 | CCCOc1ccc2ccoc2c1 |
67,804,488 | CC(N(C)C)N1CCCC(=O)C1=O |
141,924,439 | COCC1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1Cc1ccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1 |
95,593,798 | CCOC(=O)N1CCC(N/C(N)=N/C[C@H](C)c2ccccc2)CC1 |
89,404,529 | C=CC(CC(=O)OCC)C1(C)CCCC1 |
156,567,021 | C=C/C=c1\c(=C)nc(Nc2ccccc2)c2c(N)n[nH]c12 |
2,709,608 | CCc1cccc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 |
164,165,150 | CCN(CCCO)CCN(CC)CCCO |
11,512,670 | CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCC(=O)N4CCC4)cc3)C2=O)n1 |
11,553,713 | CC(=O)N1CCC(Nc2nccc(N3CCCc4ncc(-c5ccccc5)cc43)n2)CC1 |
17,645,116 | COc1ccc(C(=O)NCCCc2cccc(C)c2)cc1OC |
118,477,139 | C=C(C)C(=O)OCC(=O)NCCCOCC(CC)(COCCNC(=O)COC(=O)C(=C)C)COCCNC(=O)COC(=O)C(=C)C |
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