CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,074,109 | CN1CCOc2ccc(-c3ccc4nc(C5CC5)[nH]c4c3)cc2C1 |
129,236,642 | CN(CCCCI)c1nn2ccccc2c1N |
167,220,189 | Cc1cc(-c2cc3c(-c4ccc(C(=O)N(C)CC5CCN(C)C5)cc4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1 |
44,400,252 | CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)ccn2)cc1 |
124,298,934 | CN(C)S(=O)(=O)c1ccccc1CNC(=O)[C@H]1CCO[C@H](c2ccccc2)O1 |
122,598,970 | CCCC(=O)N(C)CCSSCCN(C)C(=O)CCN1CCC(CN(C)C)CC1 |
157,803,374 | CCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NCCc1cn([C@@H]2CC(OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O |
162,350,886 | Brc1ccc2c3ccc(Br)cc3n(-c3ccncc3)c2c1 |
92,406,150 | CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)cc4)c4sc(=O)[nH]c4S[C@@H]3C2=O)cc1 |
44,294,459 | CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ncn(C)c12 |
58,493,469 | CC(C)C(=O)c1c(C(C)C)nn2ccc(Br)cc12 |
68,604,303 | O=C(O)CC(=O)CSc1cccc(F)c1F |
140,461,414 | C1=CC2=C(C1)C1CCCCC1C1CCCCC1C2 |
122,541,718 | CC(O)[C@H](NC(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)c1nc([C@@H](N)CO)no1)C(=O)O |
140,629,740 | CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC |
58,417,885 | O=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1 |
89,449,159 | C[C@@H](OC(=O)Nc1c(-c2c(F)cc(-c3ccc(C4(C=O)CC4)cc3)cc2F)cnn1C)c1ccccc1 |
86,678,964 | CCOC(=O)C(C)(c1cnn(C)c1)C(C#N)C#N |
19,883,253 | CC(=O)C1CCNC(C(=O)c2ccc(F)cc2)C1=O |
16,037,121 | Cc1cc(-n2cc([C@@H]3CC[C@@H]4CN(c5nccnc5C#N)CCN43)nn2)ccn1 |
125,044,151 | Cc1cccc(N([C@H](C)C(=O)N[C@H](C)CCc2ccccc2)S(C)(=O)=O)c1 |
90,421,271 | O[P+]1=CC=CC1 |
160,182,414 | CC(C)C(C)(C)C.I[V](I)I.[Y] |
57,091,934 | C=C(C)C(=O)OC1=C(SCCCCCC(=O)O)[C@@H](C=C[C@@H](O)CCCCC)[C@H](O)C1 |
69,692,802 | COc1c(C#N)cc2ccccc2c1C(CCc1c[nH]c2ccccc12)OCC1(c2ccc(F)cc2)CCNCC1 |
100,317,073 | CNc1ncccc1C(=O)N[C@@H](c1ccc(OC)nc1)C1CC(O)C1 |
155,088,379 | C=C1CC2CCC3[C@](C)(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O |
75,385,296 | CCc1ccc(CNc2cccc(C(=O)NCCO)c2)o1 |
59,595,897 | OCOC1CN(Cc2ccc(-c3cc4cc(-c5ccccc5)ccc4o3)cc2)C1 |
126,253,591 | Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1C |
170,165,751 | C=Cc1ccc(O)c(OC)c1.COc1ccccc1O |
135,233,941 | CCCCCCN(N)NC(=O)CN |
87,772,015 | CC(C)(C)O[I+2]([O-])[O-] |
70,832,739 | CSOCC1CN(C(c2ccccc2)c2ccccc2)C1 |
169,826,495 | COCCN(CCOC)c1nc(C)c2nc(C)nc(N3CCCCC3)c2n1 |
58,827,411 | CCCCC1C(CCCC)[N+](c2c(C)cc(C)cc2C)=CN1c1c(C)cc(C)cc1C |
142,404,027 | CC.CC(=O)c1cc(C(N)=O)c(C)cc1O |
58,484,516 | Cc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc(N3C(=O)OCC3(C)C)cc2N2CCCS2(=O)=O)CC1 |
21,556,264 | O=C(O)C(O)c1ccc(-c2ccccc2)cc1S |
91,287,442 | CC.CC12CCC(C)(CC1)CC2 |
99,556 | Cc1cc(C)c(S(=O)(=O)n2ccnc2)c(C)c1 |
142,540,822 | C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2-c2cc4c(cc2C3(C)C)-c2cc(-n3c5ccccc5c5ccccc53)cc(-n3c5ccccc5c5ccccc53)c2C4(C)C)cc1 |
154,388,057 | CC=CCCc1ccccc1C(C)C |
97,163,037 | Cc1ccnc([S@@+]([O-])[C@@H]2CCCNC2)c1 |
159,637,430 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.C[Si](C)(CN)O[Si](C)(C)CN.C[Si](C)(CN)O[Si](O[Si](C)(C)CN)(c1ccccc1)c1ccccc1.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1cccc2ccccc12 |
1,283,168 | O=c1/c(=C/c2cn(CCOc3ccccc3)c3ccccc23)sc2nc3ccccc3n12 |
2,475,054 | Cc1ccccc1NC(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C |
26,450,230 | COc1ccc(CN(C)[C@@H](C)C(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 |
139,726,938 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC[n+]3ccccc3)[C@H](C)[C@H]12 |
90,267,372 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5cc6c(cc54)sc4ccccc46)c3)n2)cc1 |
165,413,835 | Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4ncc(-c5nccc(C(F)F)n5)cc4c3=O)c21 |
20,156,367 | C/C(=C/C(=O)O)NC1(c2ccco2)N=c2ccccc2=N1 |
90,332,367 | CC1CC(O)(C(C)O)O1 |
132,251,819 | CC(C)c1nccn1-c1ncncc1COc1cccc(O)c1C=O |
24,549,001 | Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 |
7,635,973 | Cc1ccc(NS(C)(=O)=O)cc1N1CCCC1=O |
156,462,444 | CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCOCCOCCOCCN)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 |
129,409,531 | CC(C)/C=C(/c1cccc(Cl)c1)c1ccccn1 |
54,478,462 | CC(=O)Nc1ccc2c(c1)N1C(=S)N(C(N)=S)CC1C(C)S2 |
134,327,455 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOC2CCN(CCOc3ccc(Cn4c(-c5ccc(F)cc5)c(C)c5cc(O)ccc54)cc3)CC2)C(C)(C)C)cc1 |
144,038,909 | COCc1ccc(/C=C2\N=C(C3=CCCS3)OC2=O)o1 |
40,160,001 | CC(C)c1nnc(NC(=O)CSc2ncccc2Cl)o1 |
146,802,367 | CCOC(=O)c1ccc(N(c2ccc(C=O)cc2)c2ccc(C(=O)OCC)cc2)cc1 |
164,063,321 | CC(Nc1ccc2[nH]cnc2n1)c1cc(F)c[nH]c1=O.COc1ncc(F)cc1C(C)Nc1ccc2ncn(C(=O)OC(C)(C)C)c2n1 |
70,179,366 | COCCOCC1CCCC1 |
70,076,649 | Oc1cc2c(cc1O)C(c1ccc3c(c1)CCCC3)CNCC2 |
100,464,924 | Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 |
169,889,949 | Cc1ccc2c(c1)c(-c1c(C#N)cccc1C#N)c(-c1cccc(-c3cc(F)c(C=O)cc3Cl)c1)n2Sc1ccc(C(F)F)cc1 |
71,884,418 | Cc1cc(C)c(C)c(S(=O)(=O)NCCN(C)C2CC2)c1C |
89,610,600 | CN1CCC(S)([C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(=O)O)CC1 |
135,377,979 | Cc1cc([C@@H](C)NC(=O)[C@@H]2C[C@H]2c2nc3ccccc3[nH]2)sc1OCC(F)(F)F |
143,781,274 | CC.CC1CCC(N)CC(c2ccc(Cl)c(Cl)c2)C1 |
153,897,853 | CSc1nc(C(=O)c2cccnc2)c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)C4[C@H]3C)cn12 |
76,282,865 | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)O[C@H]1CSSC[C@H]1OCc1ccccc1 |
87,135,725 | CC(C)CCOCOc1ccccc1C=O |
166,483,284 | NC(=O)/C=C(\N)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
169,737,335 | O=C(O)NNC(=O)[C@H](CC1CC1)NC(=O)OCc1ccccc1 |
169,992,623 | CC1(C)c2cc(-c3nc(-c4cccc(C5=CC=CC6C=CC=CC56)c4)nc4ccccc34)ccc2-n2c3oc4ccccc4c3c3cccc1c32 |
124,531,425 | CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1 |
169,630,515 | C=C(/C(C)=C\C(C)=C/C)N(c1ccc(N(c2ccc(N(c3c(C)cc(C)cc3C)C3C=C(C)C=C3C)cc2)c2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1)C1C=C(C)C=C1C |
142,786,539 | Cc1c(C(N)=O)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1CC(F)(F)F |
125,602,827 | NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 |
95,830,065 | Cc1ccccc1-c1noc([C@@H]2CCN(Cc3ccccc3Cl)C2)n1 |
87,405,333 | CCCCCCCCCCCCCCO[Si](C)(CC(C)CN)OCCCCCCCCCCCCCC |
2,567,198 | N#Cc1ccc(-c2ccc(OC(=O)CSC(c3ccccc3)c3ccccc3)cc2)cc1 |
137,119,024 | COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)c(OC(=O)c4ccccc4)c(OC)c3)S2)cc1 |
141,065,780 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(Oc4cccc(N)c4)C4CC(Oc5cccc(N)c5)CC[C@]4(C)[C@H]3CC[C@]12C |
156,210,367 | [H]/N=C(C(\C(C)=N\[H])=C(/C)CCCC(C)CC)/C(CC)c1ccc(F)cc1 |
44,304,503 | Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C)cc1 |
164,107,922 | C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)N(N)/C=C(\N)CCCOc2ccnc(C(C)C)c2-3)C[C@H]1C |
3,980,215 | O=C(O)CCCCCCCCCCC(=O)CCCC(=O)O |
42,642,565 | CCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N |
144,936,638 | [CH]=C(CCCCCC)c1cc(C)c(C)c(OC)c1 |
157,385,348 | CCC(CC)(CO)COC.CCC(CC)(COC)COC |
138,728,812 | NC(=O)[C@H](CO)N1CC2(CCNC(=O)C2)C1=O |
145,405,677 | CCCCCC1CCC(OC(=O)CCCCCCCCCN(CCO)CCCCCCCC=O)CC1.CCCCCCCCC(CCCCCCCC)OC |
4,989,480 | Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O |
3,294,187 | CSc1nc2nc(C)c(Cc3cccc(C(F)(F)F)c3)c(C)n2n1 |
2,478,238 | Cn1nc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2c1=O |
70,884,735 | O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N1 |
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