CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
8,309,437 | CC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1C=O |
25,723,752 | CCOC(=O)[C@@H](C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O |
162,546,356 | C=CCC(N)(C(F)(F)F)C(F)(F)F |
69,054,026 | COc1c(C2CC23C[C@@H]([C@H](C)N)CN3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
1,110,477 | CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 |
169,926,686 | CCCCn1c(=O)c2ccc(O)cc2c2cc(C(C)(O)C(F)(F)F)ccc21 |
123,307,857 | CCc1ccc(OCCCN2CCCC(C3CCC3N3CCN(C(=O)c4ccc(CC)cc4)CC3)C2)cc1 |
171,069,141 | COc1c(NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c(=O)c1=O |
53,100,603 | Cn1cnc2c(C(=O)NC3CCCCC3)nn(-c3cccc(Cl)c3)c2c1=O |
153,860,218 | CCCCOc1cc(C(=O)Cl)cc(OCCCC)n1 |
68,708,132 | Cc1c(C)c2c(c(C)c1N)OC(C)(C)C2Cc1ccccc1 |
135,557,239 | C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2 |
169,173,408 | CC(N)CC(C)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F |
67,977,603 | CC1CCCCC1/C(=C\CCCc1ccccc1)C(N)=O |
42,633,380 | CN(CC(O)CN(CCO)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I |
142,673,035 | C1=COC2(C=1)CCC21C=C=CO1 |
159,023,682 | NC1CCC(CNc2nc(NCCc3c[nH]c4ccccc34)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3ccccc3F)ncc2[N+](=O)[O-])CC1 |
126,671,650 | Cc1coc2c1C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCCOCCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4ocnc4C)cc3)C(C)(C)C)cc1)c1nnc(C)n1-2 |
125,163,217 | Cc1ccc2c(NC(=O)N3CCC[C@H]3Cn3cccn3)cccc2n1 |
123,695,270 | Cc1cc(-c2cccc[n+]2C)c(C)cc1CC(C)(C)C |
170,405,082 | Cc1ccccc1-c1c2cccc(CC(C)C)c2cc[n+]1C |
160,724,628 | CCOCCOC(=O)c1c(CSC(C)=O)[n+]([O-])c2ccccc2[n+]1[O-] |
135,932,809 | Nc1nc(C=O)c(CCCNc2ccc(OP(=O)(O)O)cc2)c(=O)[nH]1 |
157,386,217 | C.CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)ccc21.[Ir].c1ccc(-c2ccccn2)cc1 |
52,826,025 | O=C(NCCNc1ccc2ccccc2n1)N[C@H]1CCS(=O)(=O)C1 |
162,727,290 | Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N[C@@H]1C[C@H]1c1ccccc1 |
53,812,646 | CCCCCCCCC(=Cc1ccccc1)C(=O)OOC |
170,440,982 | O=C(c1c(F)cccc1-n1nccn1)N1CCCC1c1nc2ccc(O)cc2[nH]1 |
166,132,209 | Nc1ccc(Oc2ncnc3c2ccn3CC(F)(F)F)cc1 |
153,858,088 | C=C(CCCCC)OC(O)C(C)O |
160,218,005 | O=C(O)C(=O)C(O)c1ccccc1.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 |
87,850,779 | CCCCCCCCCCCCCCCCC(C(=O)O)[N+]1(C)C=CN=C1C |
15,023,466 | COc1ccc(CCNCC#CCNC(=O)C(O)(c2ccccc2)C2CCCCC2)cc1OC |
110,140,372 | CC(=O)N1[C@H]2CCC[C@H]3N(S(=O)(=O)c4cn(C)nc4C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C |
99,577,122 | CN(CCN1CCCC1=O)C(=O)C[C@@H](N)c1ccccc1 |
72,547,527 | CCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC |
134,471,479 | CC1=Cc2ccccc2NP1(=O)O |
141,044,688 | CCCCCCCCCCCCCCCC(=O)NCN |
74,981,706 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2NC(C)=O)C1O |
89,959,109 | CCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OC=C(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1 |
167,196,462 | CC1(C)c2ccccc2-c2cccc(-n3c4ccccc4c4c(-c5cccc(-c6cccc(N(c7ccc(-c8ccccc8)cc7)c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)c6)c5)cccc43)c21 |
136,342,931 | COCC/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)S1 |
21,479,550 | CCCCCOc1ccccc1-c1ccc(-c2ccc(C(=O)O)cc2)cc1 |
58,655,687 | O=C(O)CN(Cc1ccccc1)Cc1cc(-c2ccc(COc3cc(Cl)cc(Cl)c3)cc2)cs1 |
67,755,505 | O=C(O)[C@H]1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)C1 |
155,572,679 | CCC(CO)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C |
139,740,756 | Cc1ccc(C(=O)c2c(O)cc(O)cc2O)c(O)c1 |
92,412,069 | CCn1c(N2CCC(C(=O)N[C@H](C)c3cc(OC)ccc3OC)CC2)nc2ccccc21 |
159,896,207 | CC(C)N1CCN(c2ccc(Nc3ccc(-c4ccc5cc[nH]c5c4)n4ccnc34)cc2)CC1.CC(C)c1ccc(-c2ccc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)c3nccn23)cc1.CC(C)c1ccc(-c2ccc(Nc3ccc(N4CCN(C5CCCCC5)CC4)cc3)c3nccn23)cc1 |
166,729,560 | CCCC(Nc1ccc(C2CCN(C(=O)N(C)C3CCN(C(=O)c4c(Cl)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC3)CC2)c(F)c1)C(=O)NC=O |
141,241,286 | COC(=O)C1CCC(c2ccc(C3NC(C(N)=O)CNC3C)cc2)CC1 |
132,213,970 | N#Cc1cccc(C2(O)[C@H](C3CCC3)N(c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)c1 |
166,136,817 | CC[C@H](C)CC(=O)N(Cc1nc(-c2cc3c4c(c2)OCc2cc(-c5nc(CN(CC6(C)CC6)C(=O)C[C@@H](C)CC)[nH]c5C(C)C)cc(c2-4)OC3)c(Cl)[nH]1)CC1(C)CC1 |
129,207,680 | C/C(=C\C=C\C(C)=[N+](/CCCS(=O)(=O)O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CN)cc3)cc2)cc1C)N(CCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1C |
156,011,316 | CC1(C)C(/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c2ccccc21 |
58,332,572 | CCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21 |
89,672,971 | c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccc(-c3ccccn3)cn2)N(c2ccc(-c3ccccn3)cn2)c2cccc3c(-c5ccccc5)ccc-4c23)cc1 |
143,507,309 | COCCCOc1ccc(C2C(OCCN3CCOCC3)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1 |
34,624 | CN(C)C(=O)COC1c2ccccc2CCc2ccccc21 |
157,067,870 | C.CCOc1ccc2c(c1)N(CCN1CCC[C@@H](COC)C1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21 |
132,127,121 | CC1(c2ccc(-c3cc(C=O)ncn3)cc2Cl)COC1 |
44,368,248 | CCCCC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O |
17,787,464 | Nc1c(Cl)cc(N(CCO)CCO)cc1-c1ccc[nH]1 |
49,812,421 | Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccccc5C)nc34)n2)c1 |
140,195,407 | Cc1cc(C(c2cc(C)c(O)cc2C)c2cc(Cc3cc(-c4ccccc4)cc(Cc4cc(C5CCCCC5)c(OCc5ccc(C(=O)O)cc5)c(C(c5cc(C)c(O)cc5C)c5cc(C)c(O)cc5C)c4)c3OCc3ccc(C(=O)O)cc3)cc(C3CCCCC3)c2OCc2ccc(C(=O)O)cc2)c(C)cc1O |
24,885,192 | CCOC(=O)CCCN1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 |
70,451,921 | CCCCCCCCCCCCCCCCCCN(CCCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)(O)O |
21,331,076 | COC(=O)Cc1cn[nH]n1 |
71,457,413 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O |
15,680,284 | CC/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N |
139,429,704 | CCS(=O)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)ccc(Cl)c12 |
161,279,322 | CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NC1CCCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1 |
56,801,934 | O=C(NCc1nc(-c2ccco2)n[nH]1)c1ccc(Cl)cc1[N+](=O)[O-] |
143,951,521 | [H]/N=C(\N=C\C(C)C(C)F)c1ccc2nccc(N3CCC[C@H](N)C3)c2c1 |
169,609,971 | Cc1ccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc(N3CCCC3=O)c2n1 |
71,281,330 | CCOCn1c(-c2nc(N[C@@H]3CCC[C@@H]3O)ncc2Cl)cc2c(C(=O)NC3CC3)cccc21 |
44,462,315 | O=[N+]([O-])c1ccc2cnoc2c1 |
89,956,693 | [B]c1sc(C(C)(C)c2cc(CCCCCC)c(C(C)C)s2)cc1CCCCCC |
104,753,015 | CC1(C)CCN(CC(O)C2CCOC2)C1 |
57,774,896 | O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(c2ccccc2)C1 |
51,092,113 | Cc1cc(C)cc(OCCNC(=O)CN(C)C(=O)c2ccco2)c1 |
153,724,635 | C=CCC(I)C(C)C(=O)O |
25,802,085 | CSc1nnc([C@H]2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C |
15,452,014 | Cc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1 |
145,674,714 | [H]/N=C(\c1ccc(Cc2cccc(CCC)c2)cc1)c1c(N)ncnc1NCCN(C)C.c1cscn1 |
164,159,991 | NC1(CN2CCCC2)C=CC=CC1 |
157,784,986 | Cc1c(F)c(F)c(CC[SiH3])c(F)c1F.Cc1c(F)c(F)c(CC[SiH3])c(F)c1F.Fc1cc(CC[SiH3])c(F)c(F)c1F.Fc1cc(CC[SiH3])cc(F)c1F.Fc1cc(F)c(CC[SiH3])c(F)c1.Fc1cc(F)c(CC[SiH3])c(F)c1F.Fc1cc(F)c(F)c(CC[SiH3])c1.Fc1cc(F)c(F)c(CC[SiH3])c1F.Fc1cc(F)cc(CC[SiH3])c1.Fc1ccc(CC[SiH3])c(F)c1.Fc1ccc(F)c(CC[SiH3])c1F.Fc1cccc(F)c1CC[SiH3].Fc1ccccc1CC[... |
160,628,768 | Fc1ccc2c(c1)C(Cc1nnc(SCc3ccccc3)n1CCCc1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)=CC2 |
22,662,762 | CC(C)n1ccn(CCCl)c1=O |
160,157,056 | Cc1ccc(C(=O)NCCCCCNC(=O)N[C@H](C)CCC(=O)O)cc1.O=C=O |
21,871,271 | CCCCCC1CCC(c2ccc(-c3ccc4cc(F)ccc4c3)cc2)CC1 |
69,437,379 | CNC(=O)c1cc(Oc2ccc3c(c2)CC(NC(=O)c2ccnc(-n4cnnn4)c2)CC3)ccn1 |
141,719,797 | C/C(=C\OC(=O)[C@@H](N)CCCCN)C(N)=O |
76,321,712 | COc1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2 |
158,982,446 | FCOC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F |
169,941,644 | NC1=NCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](CO)[C@H]2O)C=C1 |
125,166,693 | Cn1nnnc1SCCNC(=O)Nc1ccnn1C[C@@H]1CC=CCC1 |
145,547,512 | C/N=C/c1c(C)ncnc1C(C)=O.CC.CC(=O)/C(C)=C/N=C(\C)C(C)C.CC(=O)CCc1cccc(C)c1 |
69,252,535 | CC(C)(C)OC(=O)n1cc(C(CCO)C[N+](=O)[O-])c2cc(NC(=O)Cc3ccccc3)ccc21 |
16,246,389 | CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)cc1 |
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