CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,971,696 | Cc1nc2ccccc2nc1SC(C(=O)N1CCN(C)CC1)C(=O)N1CCN(C)CC1 |
146,655,412 | N#Cc1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)C1(c3cc(-n4c5ccccc5c5cc(C#N)ccc54)ccc3O2)c2cccnc2-c2ncccc21 |
11,642,782 | O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 |
122,464,523 | CC1(C)c2ccccc2-c2c1c1ccccc1c1c3ccccc3n(-c3nc4ccccc4s3)c21 |
156,748,735 | C=C(OC)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2noc3nnccc23)cc1 |
76,958,384 | CC[C@@]1(C)CC(=O)C(C)=C(C)[C@H]1C |
87,663,549 | CCCc1c(C)cc(C)n(CCC)c1=S |
53,896,245 | Nc1ccc(-c2c(N)oc(N(c3ccc(N)cc3)c3ccc(N)cc3)c2-c2ccc(N)cc2)cc1 |
5,756,119 | Clc1cc(N/N=C\c2ccc(Br)cc2)nc(-c2ccccc2)n1 |
89,014,464 | CC1=NO[C@@H](c2ccccc2-c2ncnn2C)C1 |
159,875,588 | COCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)[nH]n1 |
53,041,519 | Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3C)c(C)s2)no1 |
164,028,507 | C/C=C(\c1oc2c(N(C3=CC4C=Cc5oc6ccc7cc(N(c8ccccc8)c8cccc9c8oc8c(C(C)(C)C)cccc89)ccc7c6c5C4C=C3)c3ccccc3)cccc2c1C)C(C)(C)C |
144,190,821 | CCCC(C)(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2C(=O)OCC |
171,356,103 | CCOC(=O)c1[nH]nc2c1C1(C(=O)N(C(C)=O)c3ccccc31)C(C#N)=C(N)O2 |
164,792,103 | CC1=C2C=C(C(C)C)CCC2C2(C)CCCC(C)(C(=O)O)C2C1 |
170,006,969 | CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(CCO)CCO)c1 |
1,537,088 | c1ccc(CN2CCC(=NNc3ncnc4sc5c(c34)CCCC5)CC2)cc1 |
91,641,400 | Cc1nn(CC(C)C)c2sc(C(=O)Nc3cnc4ccccc4c3)cc12 |
161,719,988 | CC(C)(C)c1cc2c3[c-]c(ccc3)oc3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(nc5c4n3)c3cc(C(C)(C)C)cc4c(c1)c2[n-]c34.CC(C)(C)c1cc2c3[c-]c(ccc3)oc3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc4c(c1)c2[n-]c34.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1ccc3c(n1)-c1nc(ccc1CC3)Oc1[c-]c-2ccc1.CC1(C)c2ccc3nc2-c2nc(ccc2C1(C)C)-c1cccc2c1[n-]c1c(cc... |
90,367,374 | COCC(C)(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 |
160,816,049 | CCc1ccc(C2=C(O)Cc3ccccc32)nc1 |
100,053,161 | Cc1cccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1 |
90,173,280 | OC(O)(CCCCCCc1ccc(F)cc1F)O[Si] |
25,387,234 | C[C@H](SC1=Nc2ccccc2[C@H]2CC=NN12)C(=O)Nc1ccc(F)c(F)c1F |
51,319,512 | COc1ccc(C)cc1NC(=O)CNC(=O)CSc1ncccc1Cl |
100,640,341 | Cc1nccn1-c1ccc(CNC(=S)Nc2ccc(F)cc2F)cc1 |
132,079,550 | CC(C)C1(C)C=CC(F)=C(F)C1 |
89,760,829 | CCC1(Br)Oc2ccccc2-c2nc(C(=O)O)sc2C1(C)O |
155,328,436 | O=c1c(NCC(F)(F)F)c(Nc2c[nH]c3ccccc23)c1=O |
3,797,614 | COc1ccc(F)c(CBr)c1F |
153,872,177 | NC(=O)N1CCCCC1=Cc1cccc(Oc2ncc3ccccc3n2)c1 |
126,265,872 | CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1cc(C)ccc1C |
138,612,132 | C=C/C=C\C1=C(C=C)C(C)=C(/C=C\C)N(C)C1C |
168,997,499 | CC.CCCC(=O)Nc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cnc1C |
136,163,408 | CSc1ncc2ccc(-c3ccc[nH]3)n2n1 |
145,365,289 | CC(C)c1ccc(C(=O)N2CC3CC24CC4O3)cc1 |
159,319,140 | C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(OCC4CC4)c4ccccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1 |
66,959,210 | CCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1 |
71,286,478 | Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1 |
69,913,515 | CC(C)(C)c1cnn(-c2cnc(N)nc2)c1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12 |
125,766,307 | N#C/C(=C\c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1cccc(I)c1 |
89,776,143 | O=C1Nc2cnc(Cl)nc2NC12CCOCC2 |
158,921,628 | C1=CCN=C1.C1=CN=NC1.O=c1[nH]cn[nH]1.c1cnoc1 |
168,857,925 | CCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCO)COC(=O)CC(CCCCCC)CCCCCCCC |
9,582,239 | C/C(=N\O)c1ccc(Cl)c(Cl)c1 |
71,924,774 | Cc1nccc(CNC(=O)CCc2ccc(Br)cc2)n1 |
50,879,172 | CCOC(=O)c1ccc(-c2ccc(Br)cc2OC)o1 |
166,534,780 | COC(=O)C1CCN(Cc2cnc(C3CNC3)cc2C)CC1 |
157,211,630 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCC(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)F)COC(=O)OCCCN(CC)CC |
68,246,139 | COC(C(=O)O)C(NC(=O)OCc1ccccc1)C1CC1 |
3,804,856 | Cc1c(CCC(C)C)c(Nc2ccc(N(C)C)cc2)n2c(nc3ccccc32)c1C#N |
89,481,717 | CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(CC(O)CC(c2ccc(Cl)cc2)C2CC2)NC1=O |
18,449,741 | COc1ccccc1C(=O)NC(C(C)C)C1CCCCC1 |
44,898,700 | CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 |
51,127,335 | Cn1cc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c(-c2cccnc2)n1 |
91,686,156 | O=C(O)/C=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 |
89,324,107 | Cn1cc[n+](C)c1SCCN(Cc1ccccc1)c1ccc(/C=C/c2cccc[n+]2C)cc1 |
163,532,754 | c1cc(N2c3ccccc3C3(c4ccccc42)C2CC4CC(C2)CC3C4)cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1 |
165,167,508 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)n5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)n5)c4)n3)c2)cc1 |
89,813,530 | C[C@@H]1CN(Cc2ccccc2)C[C@H](C)C1F |
158,600,778 | CCN1CCCCC(CN2C(=O)C(NC)CCC3CCCC32)C1.CCN1CCCCCC1CN1C(=O)C(NC)CCC2CCCC21.CNC1CCC2CCCC2N(C23CCC(CC2)C3)C1=O.CNC1CCC2CCCC2N(C2CC3CCC2C3)C1=O.CNC1CCC2CCCC2N(C2CC3CCCC2C3)C1=O.CNC1CCC2CCCC2N(CC2CC2)C1=O.CNC1CCC2CCCC2N(CC2CC3CCC(C3)C2)C1=O.CNC1CCC2CCCC2N(CC2CC3CCC2C3)C1=O.CNC1CCC2CCCC2N(CC2CC3CCCC2C3)C1=O.CNC1CCC2CCCC2N(CC2C... |
118,354,591 | CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cn[nH]c2)c(Cl)c1Cl |
144,905,523 | O=C(O)c1ccc2ccccc2c1.O=CC[C@@H](OC(=O)c1ccc2ccccc2c1)[C@H](Br)COC(=O)c1ccc2ccccc2c1 |
144,535,132 | CC.Fc1ccccc1/C=N/c1ccc(Br)cn1 |
162,510,906 | CCCCCCCCCCCC(CC(=O)OC(CCCCC)CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O |
134,538,050 | CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N3CCC[C@@H](C(N)=O)C3)C2)c(C(F)(F)F)c1 |
68,525,269 | COc1cccc(-c2cccc(CC(Cc3cccc(-c4cccc(OC)n4)c3)Cc3cccc(-c4cccc(OC)n4)c3)c2)n1 |
134,578,716 | CC(=O)N[C@@H](CCC1=CC=CCC1)C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
166,736,775 | C=C/C(=C\C(C)c1ccccc1SC)n1c2ccccc2c2c3c(ccc21)sc1ccccc13 |
14,751,301 | CCN(CC)Cc1cc(C(=O)c2ccccc2)cc(C(C)(C)C)c1O |
38,208,319 | Cc1ccc(-c2noc(CCC(=O)OCc3ccccn3)n2)cc1 |
49,816,422 | COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3ccccc32)CC1 |
71,214,870 | NC(=O)c1ccc2c(n1)-c1nc(C(N)=O)ccc1C2 |
13,062,186 | CCC1CC(C(=O)OC)=C2Nc3ccccc3C23CCNC13 |
139,509,110 | CC1(C)CCC1C(=O)NN |
1,049,396 | COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O |
71,019,619 | CO[B]N1CCC(CNc2cc(C(=O)O)ccc2C(N)=O)C1 |
140,572,687 | CCS(=O)(=O)N1CCN(C2(C(N)NC(=O)c3ccccc3)CCCC(Cl)C2)CC1 |
135,157,205 | Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCCC#Cc3cccc4c3C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)CC2)C(C)(C)C)cc1 |
91,022,158 | CC(=O)CC(CCNC(C)CC(C)(C)OC(C)CC(C)(C)Oc1ccc(C)cc1)C(=O)O |
29,531,451 | CCOC(=O)Cc1csc(NC(=O)CCn2nnc3ccccc3c2=O)n1 |
18,685,153 | CC12CCCN1CCNC2 |
157,405,284 | C.C.C.C.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cccc(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4ccnc(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccn... |
156,158,053 | CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccn5)cc4)cc(C4C=CC(C5CC=CC=N5)=CC4)c4ccc(c1)c2c34 |
99,989,746 | Cc1cc(CN)c(N2CCNC(=O)C2)nc1C |
117,697,022 | CN(C)C(=O)/C=C/c1cnc2c(c1)c(N)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O |
89,998,953 | CCN(c1ccccc1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCCCl |
59,010,049 | CCOC(=O)C1C2Oc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc3C21 |
701,900 | Cn1c2c(c3ccccc31)C(=NO)CCC2 |
157,825,072 | CC(C)[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)S(=O)(=O)O.NC(=O)N1CCOCC1 |
86,810,709 | Fc1cccc(N2CC(F)(F)C2)n1 |
135,273,394 | C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)C(CCCCCl)[C@@H](O)[C@@H](C)/C=C/C1 |
132,021,105 | CNc1cc(C2CCOCC2)c2cc(OC)c(OCCCN3CC(OC4CCN(CCCOc5cc6nc(NC)c(Cl)cc6cc5OC)C4)C3)cc2n1 |
59,477,408 | CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(Cc4ccccc4)n3)cc12)C(=O)O |
155,220,308 | Cc1nc2c3ccc(-c4ccc(-c5cnc6c7ccc(-c8ccccc8Br)cc7c7nc8ccccc8n7c6c5)cc4Br)cc3n3c4ccccc4nc3c2cc1-c1ccc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c(Br)c1 |
160,053,510 | COc1cc(OC)c(P(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1.COc1cccc(OC)c1P(c1c(OC)cccc1OC)c1c(OC)cccc1OC.COc1ccccc1P(c1ccccc1OC)c1ccccc1OC.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)C2CCCCC2)cc1 |
16,377,355 | CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(CN2CCCC2=O)cc1 |
20,194,212 | CCC1C(=O)C2CCC=CC12 |
145,320,292 | CNOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(COc2cc(NC)c(C(=O)N3CCc4ccccc43)cc2OC)c1 |
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