CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,436,755 | Cn1c(=O)c(-c2cc(C(=O)Nc3cccc(C(C)(C)C)c3)ccc2Cl)cc2cnc(S(C)(=O)=O)nc21 |
16,010,025 | CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2c(F)cccc2Cl)C1 |
71,633,769 | CC[C@H](CN(C)Cc1ccccc1)n1c(C(C)=O)nc2ccccc21 |
21,804,823 | O=C(/C=C/C(=O)OC1CCCCCCC1)OC1CCCCCCC1 |
156,141,811 | Cc1ccc(Oc2ccnc(C(=O)N[C@H]3CCc4ccc(C#CC(C)(C)O)cc4N(C)C3=O)c2)cn1 |
11,582,525 | CCn1nc(C(=O)OC(C)c2ccccc2)c(C(C)=O)c(Nc2cnccc2C)c1=O |
92,656,807 | Clc1ccc(CCN[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 |
121,253,347 | CCN1CCCC(Nc2ncc3nc(Nc4c(Cl)cc(C(F)(F)F)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1 |
59,544,956 | COc1ccccc1CC1CC(c2ccc(Cl)cc2)=NO1 |
132,206,398 | C=C(OCC)C(=C)C(=C)C(C)(C)OCC(C)(C)OC(=O)C(=C)C(=O)OCC |
157,714,948 | CC(C)(C)N1CC(C2CCCCC2)NC1=O.CC(C)(C)N1CC(c2ccc(C(F)(F)F)cc2)NC1=O.CC(C)(C)N1CC(c2cccc(C(F)(F)F)c2)NC1=O.CC(C)(C)N1CC(c2cccc(Cl)c2)NC1=O.CC(C)(C)N1CC(c2ccccc2Cl)NC1=O.CC(C)(C)N1CC(c2ccccn2)NC1=O.CC(C)(C)N1CC(c2cccnc2)NC1=O.CC(C)(C)N1CC(c2ccncc2)NC1=O.CC(C)(C)N1C[C@H](c2ccccc2)NC1=O.CC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F... |
69,706,013 | CCn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CC4CCCNC4C3)cc21 |
135,608,362 | Cc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1 |
87,508,821 | Cc1cccc2c1c(=O)n(CC(=O)O)c(=O)n2CC(=O)N(Cl)c1ccnc(Cl)c1 |
58,249,473 | COc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4cccc(F)c4)cc3)c2cc1OC |
154,939,983 | C[C@@H]1CC[C@H]2C[C@@H](n3c(=O)c(N4CC(=O)NC4=O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCC[C@@H](C1)C2 |
140,939,005 | CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2cc(Br)ccc21 |
143,995,207 | CCc1cccc(CNC(C)N/C(=C\C(C)=O)CCNc2ccc(C)c(C)c2)c1.CN |
157,817,764 | CC(C)(O)[C@]1(CO)O[C@H](CO)[C@H](O)C1O.C[C@H](O)CCC(C)(C)C.OCC1O[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O |
92,729,092 | Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)NC4CCCCCC4)C3)cc2)cc1 |
58,426,112 | Cc1c2c(c3c(c1-c1c(C)c4c(c5c1COC5)COC4)COC3)COC2 |
169,047,924 | CC(C)(C)c1cc2c3c(c1)c1c(C(C)(C)C)cc(C(C)(C)C)cc1n3-c1cc(-c3nc(-c4ccccc4)nc4ccccc34)cc3c1B2c1cc(C(C)(C)C)cc2c4c(C(C)(C)C)cc(C(C)(C)C)cc4n-3c12 |
140,982,801 | NC(=O)C(SCc1ccc(C(=O)O)cc1)N1CCC1=O |
97,187,745 | Cc1ncsc1CCN(C)C(=O)c1ccc([C@H]2CCCNC2)cc1 |
95,874,191 | Cc1ccc(Nc2ccc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nn2)nc1 |
145,302,167 | CC.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CO)CC4)cc3OC)c12 |
58,426,363 | Fc1ccc2c(c1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1)c1cc(F)ccc1-2 |
58,487,584 | Cc1noc(C2(O)CCCNC2)n1 |
22,817,299 | CC1(C)S[C@@H]2[C@H]([C@@H](O)c3ccccn3)C(=O)N2[C@H]1C(=O)OCc1ccccc1 |
137,462,435 | C#CCOC/C=C/C=C(C)C |
170,050,033 | c1ccc2cc(-n3c4cc5ccccc5cc4c4c(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cccc43)ccc2c1 |
118,056,335 | C=C(/C=C(Cl)\C=C(/C)C(F)(F)F)C1(C(F)(F)F)CC(c2ccc(C(=O)O)c(C)c2)=NO1 |
90,309,932 | Cc1cnc2c(c1)CC(C)(C)C(=O)N2 |
16,489,694 | Cc1nnc(SCC(=O)Nc2ccccc2O)n1CC(C)C |
126,698,124 | NC(=S)CCC(O)CO |
144,392,855 | CCNP=O.[H]/N=C(\C)N1/C(=N/[H])C2(CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C |
164,082,682 | C=CCN1NC2C(C1C(C)C)C1C3=C(CC(Cl)CC3)C3=C(Cl)C=CC(C)C3N1C2O |
97,535,879 | CC[C@H](C)[C@@H](NC(=O)c1cccc(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1 |
23,713,061 | CCOC(=O)C1=CCC=C1 |
154,199,452 | CC(=NOc1cccc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1 |
167,181,171 | O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CNC5)CC4)cc3C2=O)COCN1 |
95,793,727 | C#CCNC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 |
75,203,964 | COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC |
89,501,313 | COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 |
118,298,924 | Cc1nccnc1C(=O)NC(C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1 |
40,503,834 | COc1ccc(OC)c(C2=NO[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)c1 |
95,990,896 | CNC(=O)N1CCC[C@H](OCc2nc(-c3ccncc3)no2)C1 |
160,797,947 | C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)c2noc(=O)[nH]2)sc1-c1ccc(C(C)(O)C(F)(F)F)c(Cl)c1Cl.Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@H]1C.Cc... |
92,725,476 | CC[C@H](C(=O)O)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O |
146,428,074 | C=C/C=C(\C=C/C)C1(N(C)C)C=CC2(CC1)CN(C)C(=C)N2N |
141,962,166 | Cc1nc2c(s1)CCc1cc(Cl)ccc1-2 |
157,007,488 | CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C |
15,594,425 | CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4(Cc4ccc(C)cc4)C3=CCC21C |
289,162 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1 |
129,459,301 | COc1cccc2ccc(CN3CCNC(=O)[C@@H]3Cc3ccc(-c4cccnc4)cc3)nc12 |
129,628,139 | C1=CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 |
1,277,510 | O=C(NC[C@@H]1CCCO1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 |
92,153,243 | C=CCO[C@H](C)n1c(C)c(Br)c(=O)[nH]c1=O |
154,476,426 | CCCCCCCCCCOc1cccc2sc(NN)nc12 |
134,599,104 | Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CC(F)(F)C3)c3n2CCC3)cc1Cl |
159,246,942 | CC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](C(=O)O)C(C)(C)C)C(C)C |
1,449,771 | COc1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)c(OC)c1 |
125,177,406 | CCCCN1CCn2nc(CNC(=O)[C@@H](C)Oc3ccccc3)cc2C1 |
132,207,203 | C/N=C/N=C(\N)COc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1 |
9,451,882 | Cc1cc(OCCSc2nnnn2C)ccc1C(C)C |
159,461,746 | Cn1cnc(S(=O)(=O)NCCOc2cccc3c2C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1 |
170,713,981 | C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2 |
163,772,072 | CCC(CC)N(c1ccc(C)cc1C)S(=O)(=O)c1ccc(Cl)c([NH+]([O-])[O-])c1 |
97,277,005 | O=C1C[C@@H](c2ccccc2)CN1Cc1noc(C2CCCC2)n1 |
58,392,462 | CSCc1cc(F)cc2c(C(c3ccc(Cl)cc3)C3C(=O)OC(C)(C)OC3=O)c[nH]c12 |
60,071,915 | Cc1[c-]cc[n+](C)c1.[Y] |
89,893,558 | COc1cc(-c2cn3cccc(O)c3n2)ccc1OCc1ccccc1 |
21,301,202 | CCCCCCCCCOC(=O)C(C)(C)CC |
125,417,180 | CN(CCc1ccccc1)C[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O |
156,362,518 | O=C1CCC(N2Cc3cc(-c4cc(CN5CCC(N6CCCC6)CC5)ccn4)ccc3C2=O)C(=O)N1 |
75,524,926 | O=C1NC(=O)C2(CCN(C(=O)Cc3noc4ccccc34)CC2)N1 |
69,259,776 | CCN(CC)C(=O)c1cc2c(nc(C)n2C)c(O)c1CCC(=O)c1ccccc1C |
10,671,064 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C |
7,111,404 | COC(=O)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]32)cc1 |
143,686,401 | CC(=O)N1CC(C(C)(C)C)N=C1c1ccccc1P(C1CCCCC1)C1CCCCC1.CC(C)C |
161,821,837 | C.CC=CC.CCC(C)(C)C(=O)OC(C)(C)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 |
71,175,676 | COc1cc(CN(CCN)C(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1 |
169,323,881 | COC(=O)/C=C/c1cc(Cl)c(OCCCOCCOS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 |
124,466,252 | COc1ccc(CN2C(=O)CC[C@H]2C(=O)O)c(OC)c1OC |
169,208,150 | CN1CCC(C(=O)Nc2n[nH]c3ccc(-c4ccccc4Cl)cc23)CC1 |
44,230,423 | CN(C)C(=O)c1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)CNC(=O)[C@@H]1CCCN1C2 |
84,599,925 | Cn1nccc1CCNC(=O)NCCc1c[nH]c2cc(Cl)ccc12 |
68,578,118 | Cc1ccccc1C(=CCSc1ccc(OCC(=O)O)cc1)c1ccccc1 |
53,668,897 | COc1ccc(-c2nc(C(C)O)sc2-c2ccc(OC)cc2)cc1 |
4,528,011 | CCCCCn1nc(C(=O)OCC(=O)Nc2cccnc2Cl)c2ccccc2c1=O |
46,245,891 | O=C(O)c1cc(-c2cc(Br)ccc2F)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c12 |
5,082,796 | NC(=O)C(=NNc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2s1 |
163,425,087 | c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3ccccc3-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4)n3)c2)cc1 |
166,894,208 | CCC(C)C1C(C)C1(CC(=O)O)N(C)CCC(C)C |
321,774 | CC(C)=Cn1ccccc1=O |
20,028,595 | CC(C)CC(C(=O)O)C(F)(F)CCCC1CCCCC1 |
156,727,952 | CCCC1CCc2c(C)c(O)cc(C)c2O1.CNCCCC(C)(C)CCC(C)C |
70,222,544 | O=C1c2cccc([N+](=O)[O-])c2NCCN1Cc1ccccc1 |
131,984,648 | CC(C)c1noc(N2CCC(C(C)Oc3nn4cc(-c5ccc(Cl)nc5)nc4s3)CC2)n1 |
20,790,864 | CN(Cc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1)c1ccccc1 |
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