CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
17,589,230 | COc1ccc(-c2coc3cc(OCCN4CCN(CCO)CC4)ccc3c2=O)cc1OC |
18,598,143 | CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1COCc1ccccc1 |
166,515,152 | CN1CCC(COc2nc(Nc3ccc(Sc4ccccc4)cc3)c3ccccc3n2)CC1 |
69,328,843 | O=C(C1=CC=CCC1c1ccccc1F)N(Cc1ccccc1)C1CCc2ccccc21 |
140,505,904 | CN(C)c1ccc(O)c2c1C(=O)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O |
95,357,940 | CCCCCCNC[C@@H](O)COc1ccc(Br)cc1 |
160,402,997 | CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CCC.CCC |
58,765,588 | Cc1nc(C=O)cn1COCC[Si](C)(C)C |
20,439,648 | C=C(C)C(=O)C(c1c(C(=O)O)c(C(=O)O)c(C(C(=O)C(=C)C)C(C)O)c(C(C(=O)C(=C)C)C(C)O)c1C(=O)O)C(C)O |
60,111,680 | Cc1cc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)ccc1F |
140,782,926 | CC[Si](CC)(CC)C(O)/C(=N/C(C)C)N(C)C |
138,559,798 | Nc1cc2[nH]nc(-c3ccncc3)c2cc1CO |
145,813,833 | CCCCCCCCCCOC1CCC(C2CCC(OC(C)CCCCCC)C([N+](=O)[O-])C2)CC1 |
156,460,467 | COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OCCOS(C)(=O)=O)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 |
7,994,299 | CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(OC)c(OC)c1 |
13,937,817 | O=C(N[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O)OCc1ccccc1 |
163,491,689 | Cc1nn(C)c2c1-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3cc(F)ccc13)SCc1cc(nn1C)CN(S(C)(=O)=O)C2 |
137,461,264 | CC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(N(C)C)c1 |
159,598,402 | C=C(C)C(=O)N1C(=O)c2ccc(C(=O)OCCCCCCCCC3CCC(CCCCCC)C(CCCCCCCC)C3CCCCCCCCOC(=O)c3ccc4c(c3)C(=O)N(C(=O)C(=C)C)C4=O)cc2C1=O.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)C1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)c1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1 |
140,519,950 | [H]/N=C(\N(C)C)[P+](=O)[O-] |
70,511,247 | C/C(=C\N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)[S+]([O-])c1ccccc1 |
718,283 | Cc1ccccc1NC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1 |
18,980,042 | COC1=C(I)Cc2ccc(Cl)cc2NC1 |
75,171,386 | CCOC(=O)C1CC1C(O)P(=O)(O)CCC(NC(=O)OCc1ccccc1)C(=O)OC |
3,911,562 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(Cl)c(Cl)c2)cc1 |
142,481,184 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc21 |
5,217,291 | Cc1sc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCC3)c2C)c(C#N)c1C |
67,686,187 | CCOC(=O)COc1ccc2c(c1)C(O)C(NC[C@H](O)c1cccc(Cl)c1)CC2 |
140,595,698 | NC(=O)c1ccccc1[C@@H]1CON(C2CCC2)C1=O |
9,210,893 | COc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cn1 |
142,711,828 | CCC(C)CCCCC(CC)CCC(CC)CC |
9,881,346 | c1ccc(CCCNC2CCCCCCC2)cc1 |
132,196,540 | CN1CCc2oc(-c3ccc(F)c(F)c3)nc2C1 |
51,704,483 | CCN1CCC[C@H]1CNCc1ccc(-c2ccc(Br)c(C)c2)o1 |
28,714,330 | OCCCNCc1c(F)cccc1F |
124,249,264 | FC(F)(F)C(F)(F)C(F)(F)c1cc(Cl)ccn1 |
12,286,814 | CC(=O)Nc1c(Cl)cc(Cl)c(C)c1Cl |
121,381,979 | C=C1/C=C\C(NC(=O)C2(C)CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)=C/CCCC1 |
159,053,128 | CC(C)(C)OC(=O)N(Cc1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C.NCc1ccc(-c2nc3ccncc3nc2-c2ccccc2)cc1.NCc1ccc(-c2nc3cnccc3nc2-c2ccccc2)cc1.Nc1ccncc1N |
76,853,251 | CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)CC(=O)[C@@H]2OCCOCCOCCOCCN=[N+]=[N-])O[C@@H]1C |
67,821,987 | CN1C(=O)C(NC(=O)[C@@H](N)Cc2ccccc2)N=C(C2CCCCC2)c2ccccc21 |
100,428,694 | CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O |
166,676,672 | C=c1s/c(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)c(=O)n1-c1cccc(Cl)c1 |
54,284,969 | CCOC(=O)c1ccc(OC(C)=O)c(Br)c1Br |
89,001,593 | CON(CCN[C@H]1CC[C@@H](C)C(CC[C@]2(C)[C@@H](C)C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)C1(C)C)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
88,438,481 | Nc1ccccc1C(=S=O)c1nc2ccc(Cl)cc2[nH]1 |
89,252,194 | COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)c3)CC4)cc2)[nH]1)C(C)C |
139,471,617 | N#Cc1cccc(SN2CCC3=CC(=N\c4ccc(F)cc4)/C(=C\N)CC3(C(=O)c3ccccn3)C2)c1 |
169,492,013 | CC(C)=CCC/C(C)=C\CC[C@@]1(C)C=Cc2c(cc3c(c2O)CNC3=O)O1 |
156,162,106 | C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCNCCCN(S(=O)(=O)C2CC[C@@H]2N(C)C)C1 |
157,529,782 | CC(C)C1=NC(C)(C)CS1.CC(C)c1ccn(C)n1.CC(C)c1ccn(C2CC2)n1.CC(C)c1ccnn1C.CC(C)c1ccon1.CC(C)c1cn(C)nc1F.CC(C)c1cnco1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1F.CC(C)c1ncco1.CC(C)c1nccs1.CO[C@H]1CCC[C@@H]1C(C)C.CO[C@H]1CCC[C@H]1C(C)C.Cc1c(C(C)C)cnn1C1CC1.Cc1c(C(C)C)nn(C)c1C.Cc1cc(C(C)C)n(C)n1.Cc1cc(C(C)C)nn1C.Cc1cc(C(C)C)no1.Cc1cn(C)... |
124,870,289 | CCOC[C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)Cc2cncn21 |
140,338,245 | CCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)CC[C@H]2CC=CCC=O)c(OCc2ccccc2)c1 |
153,426,296 | Cc1cc(-c2[nH]c3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3c2C(C)C)c(O)c(C)n1 |
135,650,099 | Cc1c2c(C(=O)O)cc(=O)[nH]c2nn1CC(F)F |
155,460 | CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 |
5,876,233 | COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N\NC(=O)COc4ccc(Cl)cc4)cc3)sc2c1 |
42,379,329 | O=C(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 |
66,988,007 | CCCCOC1(c2ccccc2)CN(OC(=O)C(F)(F)F)C1 |
126,086,614 | COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n32)cc1 |
25,949,455 | C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1 |
94,199,317 | C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ncn2)C1 |
1,324,523 | CC(C)CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 |
70,401,310 | CCCCCC(O)C#C[C@H]1[C@@H]2C/C(=C/CCCC(=O)O)[C@@H]2CC[C@@H]1O |
156,335,829 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(F)(F)N(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
144,712,954 | CNC(=O)CN1CCC(C2=CC(Cc3cc(C)c(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)N=C2)CC1 |
58,381,779 | CCN(CCOC(=O)CCC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)CCC(=O)OCCN(CC)c1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1)c1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1 |
161,171,142 | Clc1ncnc(Cl)n1.c1cnnnc1 |
56,793,133 | Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccn1 |
2,725,360 | CCc1ccc(NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1 |
163,578,570 | C=C(C)C(C)SCC(C)N |
67,932,612 | CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)cc3)cc2)nc1 |
49,675,571 | CCSc1nnc(NC(=O)Cn2cnc(C(C)C)cc2=O)s1 |
142,330,373 | CNC1CCCCC1.FC1(F)C2CNCC21 |
154,655,852 | O=[N+]([O-])c1cc(Br)c2nc(C3CCOCC3)cn2c1 |
18,940,497 | CCOC(=O)C(C(O)c1ccc(CN2CCCC2)s1)N1CCCCC1 |
89,530,017 | CCCCC/C=C\C/C=C\CCCCCCCCCCOCC1CN(C(=O)[C@@H](N)CCCCN)C[C@H]1COCCCCCCCCCC/C=C\C/C=C\CCCCC |
783,538 | C[C@@H]1CCCCN1Cc1ccccc1[N+](=O)[O-] |
118,433,386 | O=C(Nc1cccc(Cl)c1)OCC#CCCl.[Dy] |
135,309,332 | Cc1c(Br)cc2c(=O)n([C@H]3COCC[C@@H]3O)nnc2c1C |
40,142,332 | Cc1noc2ncc(C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)cc12 |
134,463,037 | CC(C)c1cccc(C(N)=O)c1-c1cc(-c2ccc(F)cc2)n[nH]1 |
20,076,510 | CCCCCn1cc(C)c(=O)[nH]c1=O |
118,457,849 | CCOc1ccc(Cc2cc(C3OC(CI)C(I)C(OC(=O)c4ccccc4)C3I)ccc2Cl)cc1 |
91,222,494 | COOCc1ccc2c(-c3c(C)ccc4cc(COOC)ccc34)c(C)ccc2c1.COOCc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4cc(COOC)ccc34)c(P(c3ccccc3)c3ccccc3)ccc2c1 |
138,671,069 | FC(F)COc1nc2c(s1)CCNC2 |
6,487 | C[Si]1(c2ccccc2)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O1 |
153,442,615 | COc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C(C)(C)C)c(-c6c(C)cccc6C)c5C(C)(C)C)cc(C)c4)ccc3c3ccccc32)c1.[Pd+2] |
4,056,477 | CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1 |
117,777,804 | CCS(=O)(=O)Nc1cc(-c2ccc(F)cc2)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)c1 |
1,269,388 | COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)cc(Cl)c1OCC(=O)O |
145,795,245 | CC(C)N1CC[C@H]2[C@@H](Cc3ccccc3C2(O)c2ccccc2)C1 |
118,366,200 | CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NC(C)(C)CO)cn2)C1 |
45,818,297 | O=C(NCc1ccco1)N1CCCN(Cc2cccs2)CC1 |
118,913,814 | O=C(CCCCO[N+](=O)[O-])NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O |
55,647,239 | CCN(CC)C(=O)N1CCC(C(=O)Nc2cc(OC)c(Cl)cc2OC)CC1 |
59,659,703 | CC(C)(CCCCC1=CC(O)C=C(c2ccccc2C2=CC(O)C=C(CCCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O |
20,796,631 | COc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCCSc4cccs4)CC3)c2c1 |
93,141,023 | CCOC(=O)C1=C(CN2CCN(C(=O)C3CCCC3)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1 |
95,065,559 | CCCCC/C=C/C=C1/C(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O |
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