CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
146,360,837 | CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(CN(CC)CC)cc1O |
25,158,581 | NC(N)=NCCC[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)c1)C(=O)O |
22,670,928 | Cc1cc(Cc2ccc(O)c(O)c2O)cc(C)c1O |
170,042,190 | CCCCCCC(C)NCCN1CC2(CCN(CC(CCC)CCC)CC2)C1 |
70,668,961 | Nc1cccc(=O)c(C(=O)O)c1O |
8,890,869 | CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 |
143,069,282 | CC=C(O)c1ccc2c(ccn2Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1 |
117,356,886 | Cc1cc(Br)cc(CCCCN)c1 |
135,896,809 | CCCCNC(=O)CCCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1 |
2,557,116 | Cc1cc(C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)c(C)o1 |
60,188,169 | O=S(=O)(c1ccccc1F)N1C[C@@H]2N[C@H](C1)C2c1ccc(/C=C/c2ccccc2)cc1 |
137,146,295 | O=C(N/C(=N\c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1)c1ccc(C(F)(F)F)cc1 |
135,601,496 | COc1cc([C@@H]2CC(c3c(O)n(-c4ccc(F)cc4)c(=O)[nH]c3=O)=NN2)ccc1O |
156,472,258 | CCOc1cc(C(=O)O)nc2ccc(N3CC4(CC(C=Cc5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)C3)cc12 |
94,012,707 | CCN1CCN(C(=O)[C@H](C)Oc2cc(C)cc(C)c2C)CC1 |
159,322,968 | C.CCSCCC(C)Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1.CCSCCC1CN1c1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1 |
132,179,377 | COC(C)C1CC2CC1C1CCCC21 |
58,099,006 | c1cc(-c2cccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ncccc65)c4)n3)n2)cc(-n2c3ccccc3c3cnccc32)c1 |
58,650,121 | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1Cc2ccccc2N1)C(C)(C)C)C(=O)O |
1,124,619 | O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1 |
14,337,746 | O=C(c1ccc(O)cc1)C(c1ccccc1)c1ccccc1 |
71,345,758 | NC(=O)N1CCN(CCCC(c2ccccc2)c2ccccc2)CC1 |
88,659,058 | O=S(OCC#CC1CCCCC1)OCC#CC1CCCCC1 |
134,343,817 | C=Cc1c(/C=C\C)cccc1OC |
129,631,568 | CC(C)(O)CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C |
58,902,670 | CC(C)n1cc(-c2ccnc3c2CC(c2ccc(CN4CCCC4)cc2)N3)c(-c2ccc(NC(=O)N(C)C)cc2)n1 |
137,454,401 | Cc1cc(C)c(C)c(N2C3CCN(c4ccccc4C3)[C@@H]2C)c1 |
166,883,180 | COC(=O)Nc1nn(CCCN(Cc2ccc(-c3ccco3)cc2)CC(F)CC#N)cc1C(N)=O |
92,634,919 | CN([C@@H]1CCCN(Cc2cnn(C)c2)CC1)S(=O)(=O)Cc1ccccc1 |
67,131,594 | CCCCOC(=O)C(c1ccc(Cl)c(Cl)c1)S(=O)(=O)NCCC#Cc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1 |
11,702,863 | O=C(c1[nH]c2ccc(F)cc2c1Sc1ccccc1)N1CCCC1 |
88,347,652 | O=C(O)/C(=C\C1CC(CO)C1CO)c1c[nH]c(=O)[nH]c1=O |
7,168,255 | O=C(O)C12C[C@@H]3C[C@@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 |
156,688,342 | CCNC(=O)N1OC1(c1ccccc1)C(C)C |
25,477,208 | Cc1ccc(O)c(C(=O)Nc2cnc3ccccc3c2)c1 |
154,238,085 | CC1=[C-]C(C)c2ccc(C)c(C)c21.CC1=[C-]C(C)c2ccc(C)c(C)c21.[Mn+2] |
49,764,157 | COCCCOc1cccc(CN(C(=O)C2CNCCC2NC(=O)c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)C2CC2)c1 |
99,817,372 | CC(C)(Oc1ccc(F)cc1)C(=O)NCc1nc(C(=O)O)cs1 |
163,890,094 | COc1ccc(OCC2CC2)c2c1C(=O)[C@H]1C(=C1c1ccc(Cl)cc1Cl)N2 |
136,396,878 | COc1ccccc1CN(C)CCS(=O)(=O)NC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 |
164,515,949 | Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(Cl)c(N4CCN(C)CC4)c(C#N)c3c2=O)c2sc(C)c(C(=O)O)c2n1 |
157,301,534 | C.C#CC(=C)C(O)CC(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C/C(F)=C/C(=O)C(C)(C)C.C=C(C#N)C(O)C(C)(C)C.C=C(C(=O)NCC(C)(C)C)C(F)(F)F.C=C(C(=O)OCC)C(O)C(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CC(C)(C)CCCC(=O)CCl.CC(Cl)C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl.C[C@... |
64,714,059 | O=C(O)[C@@H]1C[C@H](O)CN1C(=O)C(F)(F)F |
91,307,910 | C=CC(=O)OC1CC2CCCC3CCCC1C32 |
32,032,600 | CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 |
131,760,585 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
132,159,591 | Cc1cc(F)ccc1-c1ccn2c(CC3CC3(F)F)nnc2c1C |
139,785,549 | COC(=O)c1cc(O)ccc1NC(=O)C[n+]1csc(C(C)O)c1C |
147,130,248 | COc1ccc(Br)cc1S(=O)(=O)Cc1cncc(-c2cnn(C)c2)c1 |
100,195,062 | CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc21 |
92,356,864 | C[C@@H]1Cc2cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)ccc2N1C(=O)C1CC1 |
25,459,599 | COc1ncc(C(=O)N2CCc3ccc(NC(=O)Cc4ccccc4F)cc3C2)cn1 |
69,074,616 | CC(C)NS(=O)(=O)c1ccc(N2CCN(CCC3CCN(C(=O)O)CC3)CC2)cc1 |
146,511,849 | C=C/C=C\C(=C)NC(=S)NC(=O)OCC |
169,079,347 | Cn1ccn(CCCCCCn2ccn(C)c2=[Pt])c1=[Pt].[CH].[CH].[CH].[CH].[NH]C1CCCCC1.[NH]C1CCCCC1 |
22,460,645 | CCCC(C(CCC(=O)O)C(=O)O)C(C)S(=O)(=O)O |
130,398,762 | CC(=O)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)sc2c1CC(C)(C)CC2 |
44,336,856 | CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)c(Cl)c2)n(CC)c1=O |
54,638,975 | COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO |
124,870,787 | C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(N)=O)C(=O)O)C3=O |
157,843,012 | Cc1c(C)c2c(C)c(C)c1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1c(C)c(C)c(c(C)c1C)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1 |
69,800,315 | CC(=O)NC[C@H]1CN(c2ccc3c(c2)-c2onc(-c4cccc(OC(F)(F)F)c4)c2CCC3)C(=O)O1 |
125,602,867 | Cc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccccc1Cl |
155,641,303 | CC(C)[Si](Oc1ccn(C)n1)(C(C)C)C(C)C |
75,462,332 | COC(=O)CN(Cc1ccccc1C)C(=O)c1ccn(C)c(=O)c1 |
167,668,747 | Cn1cc(S(=O)(=O)Cc2ccc(F)c(-c3ccc4c(-c5ncc[nH]5)[nH]nc4c3F)c2F)nn1 |
161,031,901 | CC(C)COC(=O)Oc1c2n(ncc1=O)C(C(c1ccccc1)c1ccccc1)CN(C(C)C)C2=O.CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2ncc(=O)c(O)c2C1=O.CC(C)OC(=O)Oc1c2n(ncc1=O)C(C(c1ccccc1)c1ccccc1)CN(C(C)C)C2=O.Cc1ccc(C(c2ccccc2)[C@H]2CN(C(C)C)C(=O)c3c(OC(=O)C(C)C)c(=O)cnn32)cc1 |
154,336,388 | Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc2[nH]c(=O)[nH]c12 |
59,738,569 | Cc1ccc(-c2ccnc[n+]2[O-])cc1 |
4,087,525 | COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc1OC |
53,772,443 | CCCNC(=O)N(CCOc1ccc(-c2ccc(OC(=O)CN)cc2)cc1)Cc1ccccc1 |
70,371,125 | [H]/N=N/CC[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O |
168,962,916 | CCc1ccc(OC(F)(F)F)c(Sc2ccc(-n3ncc(NCC4(F)CCCOC4)c(Cl)c3=O)cn2)c1 |
95,803,835 | CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@H]1CS(=O)(=O)C[C@@H]1O |
11,737,052 | Cc1c2ccccc2c(C(F)(F)F)c2ccccc12 |
134,592,219 | C=C1OCCC1(c1ccccc1)c1ccccc1 |
156,567,633 | CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC8CC5C86C7)cc4)cc3)cccc21 |
16,740,407 | CCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1 |
59,336,561 | O=c1[nH]c(=O)n(C2C[C@H](CO)[C@H](O)C2)cc1I |
156,687,691 | CC(C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2c1cc1c3cccc4c5c(cc(c6cccc2c61)c43)C1(c2ccccc2-c2ccc(C(C)C)cc21)c1ccccc1-5 |
157,928,633 | COc1cc2nccc(Oc3ccc(CC(=O)c4c5n(n(-c6ccccc6)c4=O)CCCC5)cc3OC)c2cc1OC |
141,441,215 | CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cccc(Cl)c1Cl |
170,042,035 | CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#C[C@@H]3OCCCN3C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
5,489,185 | CC(C)=CCN1CC[C@@]2(C)c3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3CC1[C@H]2C |
94,809,792 | C[C@H](C(=O)NCc1ccccc1)N1CCN(Cc2cscn2)CC1 |
69,608,661 | O=C(O)/C(=C/c1cccc(-c2ccccc2Cl)c1F)NC(=O)c1ccccc1 |
158,357,246 | CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccc(-c5ccccc5)cc4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc(Cl)nc(-c4ccccc4)n3)cc21 |
138,697,740 | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H]1CCc2ccc(C#N)cc21 |
118,176,427 | CC(=O)N1C[C@@H](F)C[C@@H]1C(=O)O |
71,155,385 | NNc1cc(F)ccc1NCc1ccc(C(=O)O)cc1 |
140,094,916 | O=C1Cc2ccccc2C(CO)C1 |
17,415,587 | Cc1cc(C(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c(C)c(C)c1C |
4,677,026 | S=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)N1CCCC1 |
167,085,476 | c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c6c(c5)oc5ccc7ccccc7c56)c4)c3)cc(-c3c4ccccc4c(-c4cccc5oc6ccc7ccccc7c6c45)c4ccccc34)c2)cc1 |
90,097,985 | CCCO[Si](CCCNc1ccccc1)(OCCC)c1ccccc1 |
135,177,007 | COC(=O)CC(C)c1cnc(N(CC(C)C)C2CCC(OC)CC2)c([N+](=O)[O-])c1 |
52,935,753 | COC1(c2cc(F)cc(OCc3ccc4c(Br)cc5nncn5c4c3)c2)CCOCC1 |
157,841,875 | CCC(C)(C)C(=O)OC(C)(C)CC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C(C(C)C)CC(C(C)(C)C)CC1C(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1cc(C(C)C)cc(C(C)C)c1.CCC(C)c1ccc(C(C)C)cc1 |
59,378,759 | CCN(CC)C(=O)c1ccccc1C(C)(C)c1cccc(C(F)(F)F)c1 |
159,762,970 | CC.O=C1N=C(c2ccccc2)CC(C2CCCCC2)=N1 |
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