CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
136,201,968 | COc1cc(-c2noc(COc3ccccc3)n2)c(C(C)=O)c([N+](=O)[O-])c1O |
59,597,874 | COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1 |
86,799,294 | Cc1occc1SCC(=O)NC(C1CC1)C1CC1 |
6,509,056 | O=C1CN2CCC1C/C2=C\c1ccnc2c(Cl)cccc12 |
68,304,354 | CC(C)COC(=O)Nc1cccc(Cc2nn(-c3ccc(-c4ccncc4)cc3)ccc2=O)c1 |
135,149,753 | NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3c2CNC3=O)c1-c1nn[nH]n1 |
88,443,442 | CN(C(=O)c1ccc(CC2(CCCS)Nc3ccccc3N2)cc1)C1CCCCC1 |
156,521,754 | Cc1cc2c(cnn2C)c(C)c1Nc1nccc2c1ncn2CC(=O)N(C)C |
16,269,742 | Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(O)c2ccccc12 |
142,510,066 | C=C=COC(COCc1ccccc1)COCc1ccccc1 |
125,730,238 | Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(I)cc5)(c5ccccc54)[C@H]3C2=O)c(C)c1 |
13,380,555 | CCCC[Sn](CCCC)(CCCC)SC1CCCCC1 |
121,313,576 | O=c1c2c3c(sc2ncn1Cc1ccccc1)CC(NCc1cncnc1)CC3 |
56,665,797 | COc1cc2c(cc1OC)C(C(C)C)N(Cc1coc(-c3cccc4ccccc34)n1)CC2 |
157,526,432 | CCCCCCCCCCCCCCNC(=O)CCC(CCC(=O)NCCCCCCCCCCCCCC)CCC(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC.CCCCCCCCCCCCCCNC(=O)CCC(CCC)CCC(=O)NCCCCCCCCCCCCCC.CCCCCCCCCCCCCCNC(=O)CCCCCC(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC.CCCCCCCCCCCCCCNC(=O)CCCCCCCCC(=O)NCCCCCCCCCCCCCC |
72,270,687 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCCN5C(=O)C(F)(F)F)c4)nc4ccccc34)ccc21 |
139,873,891 | C/C=C/CCc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1 |
68,187,984 | CCOc1ccc(CC(=O)OCCOCCOCCOC(=O)Cc2ccc(C(C)O)cc2)cc1 |
16,007,442 | O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21 |
4,843,812 | Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 |
121,312,095 | Cc1cc(N)nc(CCc2cc(C#N)cc(N(C)CCc3cccc(F)c3)c2)c1 |
54,298,495 | CCCCCC(=O)N(CC)c1cccc(-n2[nH]nnc2=S)c1 |
155,790,027 | CCCCCCCCCCOc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCCCCCC2)cc1 |
265,030 | CC(=O)Nc1ccc2c(c1Br)Cc1c-2cc(Br)c(N)c1Br |
87,556,759 | CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1OC)[c-]1cccc1.[CH2-][Si](C)(C)C.[CH2-][Si](C)(C)C.[Sc+3] |
56,892,606 | O=C(N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3)n2)C1)c1cnsn1 |
158,897,719 | CCOC.COCOC1C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12.C[C@@H]1O[C@@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34C3C(O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C3CC[C@]4(O)C2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O |
144,478,534 | CC#Cc1ccc(-c2nnc(CCOC(C)(C)N)o2)cc1Cl |
139,667,838 | COc1c(N)c(O)c(OC)c(O)c1N |
165,037,553 | Cc1nc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(-c3cccc4c3OCCO4)cc12.Cc1nc(NC2CCNCC2)nc2ccc(-c3cccc4c3OCCO4)cc12.O=C(Cl)c1ccc(Cl)cc1 |
4,327,740 | CN(C)c1ccc(P(=Nc2ccccc2[N+](=O)[O-])(N2CCOCC2)N2CCOCC2)c2ccccc12 |
139,427,844 | C=C(C)C(=O)Oc1cc(-c2ccc(C3CCC(CCC)CC3)cc2F)cc(-c2cccc(OCCO)c2)c1OCCCCO |
118,345,459 | CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7cc8cc(C)ccc8cc7c6)ccc4-5)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21 |
159,781,653 | Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4c(OCCOCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cccc4[nH]3)CC2)C[C@H]1C |
95,354,793 | Cc1nccn1[C@H]1CCCN(C(=O)c2ccc3c(c2)nc(C)n3C)C1 |
57,882,704 | CCNC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl |
164,581,233 | C=Nn1cnc(-c2ccc(C)cc2)c1C |
9,828,642 | CCN1CCN(C(=O)N2CCC(N3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1=O |
11,977,985 | N#C[C@@H]1CCCN1C(=O)CNCCC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21 |
126,012,044 | CN(C)c1ccc(/C=N\NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 |
144,171,083 | CCCN1N=C(c2cccc(C3CC3)c2)CC=C1Oc1ccc(C(F)(F)F)cn1.NNONC1CCC1 |
162,124,844 | CC(C)=CCC(=O)C(C)CCCC1(C)OCCCCC1=CCO |
117,602,179 | O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(-n4cnnc4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1 |
69,100,998 | COc1cc(Nc2ncnc3cc(OCCNC(=O)O)c([N+](=O)[O-])cc23)c(OC)cc1Cl |
155,111,512 | C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4(OC(=O)NC4=O)C(=O)C31)C1C(C)CC(C)CC21C |
161,444,105 | C1=Cc2cncnc2C1.C1=Cc2nccnc2C1.C1=NCc2nccnc21.C1=NCc2ncncc21.c1cc2nccn2cn1.c1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccn2cccc2c1.c1ccn2ccnc2c1.c1ccn2cncc2c1.c1ccn2nccc2c1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1.c1cnn2... |
22,817,716 | CC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@]23C=O)OCCO6)OCCO1 |
75,438,165 | CCCNC(=O)CNC(=O)Nc1ccnc(C)c1 |
92,257,138 | C1=CCC[C@H]2O[C@H]2CC/C=C\CC1 |
1,140,248 | Cc1cc2cc(C[C@H](C#N)C(=O)Nc3c(C)cccc3C)c(Cl)nc2cc1C |
129,179,989 | C[C@H](c1ccccc1)[C@@H](C(=O)O)[C@@H](O)CO |
135,645,415 | Cc1cc2nc(-c3cc(NC(=O)c4ccco4)cc(C)c3O)oc2cc1C |
167,068,610 | CCc1ccccc1-c1cc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3ccccc3c2-c2ccc3ccccc3c2)ccc1CC |
98,095,042 | CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1CC |
114,895,456 | CN1CCC(Nc2ccc(Br)cc2C(=O)O)CC1 |
16,124,575 | COc1cccc(C(=O)Nc2cc(Cl)ccc2-c2nn[nH]n2)c1 |
162,761,237 | CC[Si](CC)(CC)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCC#N |
43,902,232 | CCOC(=O)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c(Cl)c1 |
125,692,127 | CCOc1ccccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O |
67,858,868 | CC(=O)N[C@H]1[C@H](Oc2cccc3c2C(=O)OC32c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)O[C@H](CO)[C@@H](O)[C@@H]1O |
12,366,416 | N#CC1C(=O)c2ccc(Cl)cc2C1=O |
144,264,487 | CC.CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1 |
23,181,716 | NC(N)=NC(=O)c1ncc[nH]1 |
13,182,839 | C1=NCC/C1=C\c1ccccc1 |
141,432,632 | NC(=O)c1nn(-c2ccsc2)c2c1COc1ccccc1-2 |
170,642,318 | Nc1nc(OC(F)F)c2c(-c3ccn4nccc4c3)ccn2n1 |
145,532,995 | Cc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCCC4=O)[nH]nc3cc1N)C2 |
92,843,834 | O=C1CC[C@@H](c2ccccc2)CCO1 |
1,487,406 | C[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccnc2nc(N)nn12 |
59,315,890 | CCCn1c2c(c3cc(NC(=O)C4CCC4)ccc31)CN(C1CCOCC1)CC2 |
163,771,615 | COc1nnc(-c2cc(C)cc(CC3CO3)c2)c2ccccc12 |
146,367,522 | C=C1C=CC=CC1c1cc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2c-4c3ccccc3c3ccccc23)cc(-c2ccccn2)n1 |
163,520,388 | COc1ccc(S(=O)(=O)N2CC(F)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1 |
58,208,740 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1 |
145,646,636 | CCCC(CCC)c1cc(C(CC)CCC)c(OSC(F)(F)SNSC(C)(F)F)c(C2CCCCC2)c1 |
163,545,407 | CCOc1nnc(-c2ccccc2[B]O)o1 |
138,490,859 | COC(=O)C[C@@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1 |
11,874,906 | O=C(Oc1ccccc1)c1cc2c3c(c1O)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21 |
126,298,245 | O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1 |
25,525,396 | Cc1cc(C)c(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)cc1C |
126,632,528 | Cn1c2ccccc2c2cc3c(cc21)c1cc2ccccc2cc1p3-c1ccccc1 |
140,571,617 | O=C1CSC(=O)N1C1CCN(O)CC1 |
134,280,841 | CC(C)C(NC(=O)O)C(O)C(F)(F)C(=O)NCC(F)(F)F |
140,663,887 | CCOC(=O)C(=CN(C)C)Sc1ccc(F)cc1 |
91,935,855 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N... |
143,267,906 | CCc1ccc(C)cc1.Cc1ccc(C(C)c2ccc(C)cc2)cc1.Cc1ccc(C)cc1 |
69,734,209 | Nc1ncnc(OCCO)c1-c1ccccc1 |
139,476,658 | C=CC(=O)O[C@@H]1CNC[C@@H]1NCC |
95,720,575 | O=C(O)c1ccccc1[C@H]1CCN(C(=O)CCn2cnc3ccccc32)C1 |
125,773,046 | CC(=O)c1ccccc1NC(=O)/C(C#N)=C\c1ccccc1C |
15,894,106 | Cc1cc(C)nc(N2CC(=O)Nc3ccccc32)n1 |
12,318,355 | COc1c(Br)cc2c(=O)cc(-c3cccc4ccccc34)oc2c1Br |
156,660,642 | CC(C)(C)c1ccc(-n2c(-c3cccc4c3oc3ccccc34)nc3ccccc32)cc1.Cc1cc(-c2cccc3c2sc2ccccc23)ncc1[Si](C)(C)C.[Ir] |
126,707,086 | O=C(Nc1cnc[nH]c1=O)c1ccc(C(F)(F)F)c(-c2c(F)cccc2F)n1 |
90,407,680 | O=c1c2cn[nH]c2c2cnc(NCCc3cccc(C(F)(F)F)c3)nc2n1-c1ccccc1 |
24,945,622 | COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1ccccn1 |
134,289,437 | Cc1cccc2c1OC1(CCCC1)OC(CCOS(N)(=O)=O)C2 |
144,503,504 | CCc1nncc(Cl)c1Cl |
8,836,628 | Cc1cccc(-c2noc(CNC(=O)c3ccc(-c4ccccc4)cc3)n2)c1 |
46,229,633 | CC12CC3CC(N)(CC(C1)c1ccccc13)O2 |
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