CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
95,379,585 | O=C(NC[C@@](O)(c1ccccc1)C1CC1)C(=O)Nc1ccc2c(c1)OCCO2 |
49,858,511 | CC1=C[C@]2(O[C@H](COc3ccccc3)C1)C(=O)N(C)c1ccccc12 |
58,327,488 | Cc1nc(NC(=O)OC(C)(C)C)sc1CBr |
148,498,208 | Cc1ccc(C(N)=O)cc1Cc1nc(-c2sc(N)nc2C)cs1 |
139,965,644 | COCCc1nc(N)nc(N)c1[N+](=O)[O-] |
92,865,547 | O=C(Nc1cccc(Br)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 |
117,985,786 | C[C@@]12CN(CC(=O)c3ccccc3)C[C@]1(C)CC(O)(c1ccccc1)C2 |
159,443,706 | CCCC(=O)Cl.CCCC(=O)Oc1ccc([C@H]2Oc3cc(OC(=O)OCC)cc(OC(=O)CCC)c3C[C@H]2OC(=O)CCC)cc1OC(=O)CCC.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 |
69,217,600 | COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)CCN4CCCCC4)cc2NC3=O)ccc1C#N |
166,731,101 | O=C(Nc1ccc(C#Cc2cnc3cccnn23)cc1)N1N=C(OC(=O)C(F)(F)F)CC1c1ccccc1 |
9,996,039 | O=C(O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl |
118,036,916 | O=C(O)NCC1=CCOc2cc(Br)ccc21 |
162,673,800 | Nc1nc(-c2ccc(OCc3ccccc3)cc2)cc(-c2nc3ccccc3c(=O)[nH]2)n1 |
135,444,928 | CC(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccc([N+](=O)[O-])cc1C |
90,413,462 | O=C(O)CC/C=C\CC[C@H]1[C@H](CCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 |
168,078,955 | CCn1cc2ncc(N[C@@H](C)c3cc(NC(=O)c4cnc(C(F)(F)F)s4)ccc3F)nc2n1 |
8,891,670 | O=C(/C=C/c1nc2ccccc2s1)N[C@H]1CCSc2ccccc21 |
144,165,870 | C[C@H]1C(=O)N2C(CCCN3CCC(F)(F)C3)CC[C@H]2CN1C(=O)Nc1ccc(Cl)c(Cl)c1 |
142,817,574 | C=Cc1cc(CNC(C)CC(C)(C)C(CC)NC)ccc1N=C |
145,787,581 | CC(C)c1conc1NC(=O)Nc1ccc(C(=O)/C=C/c2ccncc2)cc1 |
87,556,201 | COc1ccccc1P(c1ccccc1OC)C1CCCCC1P(c1ccccc1OC)c1ccccc1OC |
41,023,486 | Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 |
50,744,053 | COc1cc2c(cc1NS(=O)(=O)c1ccc(C(C)C)cc1)n(C)c(=O)n2C |
87,437,289 | CC(=O)OC1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2.OC1(c2ccccc2)c2ccccc21 |
145,355,872 | CNC(=O)[C@]1(Cc2ccccc2)[C@H](c2ccccc2)OC(c2ccccc2)N1C |
58,438,654 | O=C(O)C1CCN(CC2=Cc3ccc(OCc4ccc(OC5CC5)c(C(F)(F)F)c4)cc3OC2)CC1 |
154,085,783 | O=C(O)C=C/C(C(=O)O)=C(\O)C(=O)O |
68,466,623 | CS(=O)(=O)N1CCN(c2ccc3nc(COc4ccccc4)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)CC1 |
161,450,546 | CC(C)CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)O)C(C)C.CCCCCCCCCCCCCC(O)CC(=O)NCC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCCC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)Oc1ccc(C)cc1)C(C)CC)C(C)C)C(C)O.CC... |
124,227,209 | Cc1nc(COCC[C@H]2CCOC23CN(S(=O)(=O)C(C)C)C3)cs1 |
132,471,026 | O=C(O)Cc1ccc(N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1 |
161,143,322 | CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc([Sn](C)(C)C)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[Sn](C)(C)c1ccc(C=O)cc1 |
141,114,018 | CN(C)N(C)I |
28,355,842 | O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 |
137,538,174 | CC(C)C(=O)CCSC(C)(C)C(=O)CCc1ncc[nH]1 |
140,156,834 | N#Cc1ccc(-c2ccc(Cc3cccc(Cl)c3)s2)cc1 |
135,546,447 | O=c1cc(-c2ccncc2)nc(N2CCC(c3cnc[nH]3)CC2)[nH]1 |
126,278,020 | COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 |
117,853,041 | COCC1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)C2CCOCC2)N1S(C)(=O)=O |
100,520,626 | CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 |
141,344,049 | COc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC |
167,436,823 | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 |
89,032,498 | C=C[C@@H]1CN[C@@H](C)CN1 |
169,682,106 | C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc6)c5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F |
70,582,197 | [H]/N=c1\scc(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CO)s4)CS[C@@H]23)n1O |
29,341,150 | Cn1cccc1[C@@H](CNC(=O)COc1ccccc1)N1CCOCC1 |
89,927,498 | CCS(=O)(=O)NC1CCCCC1COc1ccc2ccccc2c1 |
100,808,339 | Cc1ccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 |
68,464,621 | NS(=O)(=O)c1nn2c(-c3cc(-c4ccccc4)no3)cnc2s1 |
93,195,363 | COc1ccccc1-c1csc2nc(CN(Cc3ccccc3)C[C@@H](O)COCC(C)C)[nH]c(=O)c12 |
122,444,312 | CC(C)NC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)O)CC4)nc3c2)cc1F |
8,111,142 | C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1[C@@H]1COc2ccccc2O1 |
166,092,698 | Cc1c[nH]c(=O)c2cc(F)c(Br)cc12 |
163,566,856 | CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1.CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO.CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO.C[C@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO.C[C@H]1CC2C3CCC4=CC... |
4,240,926 | CC(N)c1cc(F)ccc1OCc1ccccc1 |
54,021,892 | CCOC(=O)CCC(=O)N(c1ccc2nc(C)[nH]c2c1)C1CCN(C(=O)OC(C)(C)C)CC1 |
169,138,280 | CN1C(=O)C2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC2)c2cc(OC(F)(F)F)ccc21 |
163,807,357 | CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccc(NSC4=C(F)C=CCC4F)c3F)c(-c3ccnc(Cl)n3)s2)CC1 |
158,655,129 | C[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CN3CCSCC3)cc2)cc1 |
164,959,797 | N#Cc1ccc2oc3cc(-c4ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c2c1.N#Cc1cccc2c1oc1cc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)ccc12.N#Cc1cccc2oc3cc(-c4ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c12 |
125,745,715 | COC(=O)c1cc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)ccc1Cl |
130,023,234 | NC1COCc2cc(C(F)(F)F)ccc21 |
160,317,823 | CC(=O)OCC1OC(OCCCCCCNC(=O)CCC(CCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)(CCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OCCCCCCNC(=O)CCC(N)(CCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)CCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(C)C(C)C1OC(C)=O.CCC(=O)... |
125,643,376 | C=CCc1cc(/C=C(/Sc2nnc(C)o2)C(=O)O)cc(OCC)c1OCc1ccccc1Cl |
25,564,177 | O=C1CNC(=O)N1CCSCc1ccc(C(F)(F)F)cc1 |
148,407,926 | NC(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
137,489,797 | CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(=O)NCCN2C(=O)C=CC2=O)cc1 |
88,246,852 | CC(=S)NCCCC[C@H](NC(=O)OCc1ccccn1)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1 |
163,390,410 | CC(C)C1CCn2cc(C(F)(F)F)nc2C1 |
157,239,958 | COC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccccc1.COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1 |
118,022,274 | CCCc1cnc(NS(=O)(=O)CC)nc1-c1cc(OC)c(=O)n(C)c1 |
90,370,587 | CCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCC |
92,363,568 | COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 |
807,667 | CC(C)c1ccc(OCC(=O)Nc2ccccc2C(C)(C)C)cc1 |
157,989,460 | CC(C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ncnc5c4oc4ccccc45)cc3)ccc21.CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ncnc7c6oc6ccccc67)cc5)ccc43)cc21.c1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7C6CCCCC6)ccc54)cc3)ncnc12 |
125,457,257 | BrC[C@H]1C[C@]2(CCCN2)CO1 |
122,602,482 | c1ccc(N2CCCC(c3ccncn3)C2)nc1 |
130,240,045 | CC(=O)c1c(-c2ccc3cc(COS)ccc3c2)sc2c1CCC(C)(C)C2 |
69,348,102 | CC(=O)N(N)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O |
57,900,737 | Cc1c(C)c2occc2[n+](C)c1C(C)C |
149,239,090 | CCCCN1/C(=C/C=C2\C(=O)N(c3ccc(NCCC(C)CC(C)(C)C)cc3)N=C2C(C)(C)C)Oc2ccccc21 |
45,484,717 | O=C(C[C@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-] |
155,621,913 | C=Cc1ccc(COCc2ccc(C(CC)CC(C)c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc4n5-c4ccc(C(C)C)cc4)cc3)cc2)cc1 |
17,618,485 | O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 |
66,656,764 | Cc1cccc(C(=O)COc2ccccc2C(=O)c2ccccn2)c1Oc1ccccc1N |
92,376,785 | CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2c2ccc(F)cc2)cc1 |
59,369,910 | C=C(C)Oc1c(/C=C/c2nc3sccn3c2C(=O)Nc2nc(C3CCC3)cs2)cccc1OC(F)F |
156,155,151 | O=C(NC(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC23CC(C2)C3)cc1)c1cccnc1 |
165,063,265 | C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC3CN2CC(F)C2)C[C@H]1C |
58,098,285 | CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc(CCCc4ccccc4)c(-c4ccc(-c5sccc5CCCc5ccccc5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cc(CCCc2ccccc2)c(-c2ccc(-c3sccc3CCCc3ccccc3)s2)s1 |
129,177,336 | CC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C)(F)C(F)(F)C(F)(F)C(C)(F)F |
24,651,595 | C#Cc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 |
22,616,281 | CC(Br)c1ccc(Br)cn1 |
118,549,872 | COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COCCCC1CC1 |
144,539,015 | NC1=NC(c2cc(N)ccc2F)C[S+]([O-])C12CCC2 |
144,062,818 | C/C=C\C=C(/N)c1cc2ccc3c(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4ccc(c1)c2c34 |
162,459,758 | CC(=O)N1c2ccc(C(=C/N)/C=N/[C@@H]3CCCS(=O)(=O)C3)cc2N(C(=O)OC2CCC2)C[C@@H]1C |
53,757 | Cc1ccccc1OCCN(C)C(=O)CN1CCCCC1C |
71,265,501 | Cc1noc(-c2ccc(-c3ccc(N4CCCC4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl |
100,585,941 | Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 |
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