CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,306,000 | CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ncc(-c5ccccc5)o4)cn3)cc2C1=O |
118,131,762 | CC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C(\Nc2ccccn2)C2=C/C(=C\c3cnc(N4CCN(C)CC4)nc3)OC2=O)C12CO2)C(=O)NC1=NCC=N1 |
21,286,533 | Cc1ccc(OCCNC(=O)c2cnccn2)cc1 |
51,125,100 | CCOC(=O)N(C)CC(=O)NCC1(c2ccc(F)cc2)CCOCC1 |
88,625,271 | COC(OC(=O)C1=C(OS(C)(=O)=O)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)c1ccccc1 |
71,629,858 | CC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3nc2N)CC1 |
132,127,084 | C#C/C=C\c1nc(-c2ccccc2)n(-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccccc5)c4c3)cc2)c1C |
145,121,751 | C=CC1=C(C=C)SC(=C)OC1 |
23,277,240 | CO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N\OCc3c(Cl)cccc3Cl)cc2)cc1 |
69,886,743 | CO[C@](C)(C#N)NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O |
129,403,925 | C#CC[C@H](c1ccccc1)C(C(=O)O)C(=O)O |
140,473,430 | COC(=O)c1ccc(OC(F)(C(=O)COc2cc(OC)c3nc(Nc4ccccc4C)oc3c2)N2CCCC2)cc1 |
52,406,655 | C[C@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1ccc(F)c(Cl)c1 |
42,175,225 | O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1F |
125,640,247 | O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1 |
153,902,707 | [H]/N=C1\C=C(O)C2OC2C1O |
54,245,857 | CCCCN(C)CCN1C(=O)NC(C)(c2ccccc2)C1=O |
170,207,386 | Clc1cccc(Nc2cc(N3CCC(N4CCc5ccccc5C4)CC3)ncn2)c1 |
157,333,819 | CC(C)CN(C)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1.[H][H] |
58,266,591 | CN1CCC(Oc2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1 |
155,206,469 | C#Cc1ccc(-c2nc3sc4ccccc4c3nc2-c2ccc3ccccc3c2)cc1Cc1cc2ccccc2c2c1ccc1c2ccc2c3ccccc3oc21 |
162,769,622 | [N-]=[N+]=N[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4c(=O)[nH]c5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O |
124,902,259 | C[C@]12CC[C@@H](O[C@@H]3CCCCO3)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
166,749,497 | COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC3(C#N)CCNC(=O)C3)cc12 |
159,582,785 | CC(C)(C)c1ccc(N2CC(C(C)(F)F)C2)cc1F.CC(C)(C)c1cccc(Br)c1.CC1(F)CCCN(c2ccc(C(C)(C)C)cc2)C1.Cc1c(OC(C)(F)F)ccc(C(C)(C)C)c1C.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(N2CC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C(C)(F)F)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(C)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)CC2)cc(F)c1C(C)(C)... |
158,712,796 | CC(C)(C)[C@H](NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCOC2)C(=O)N1CC[C@H](O)C1.CNC(=O)[C@@H](NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCC1(C2)OCCO1)C(C)(C)C.CNC(=O)[C@@H](NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCCN2C)C(C)(C)C.CNC(=O)[C@@H](NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CN(C)CC2)C(C)(C)C |
164,110,480 | COc1cc(Cl)ccc1C1(N)[C@H](CC(C)(C)C)N[C@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1 |
124,042,168 | COc1cccc(CN2C(=O)CCCCC2C(=O)NCCc2ccccc2)c1 |
68,658,285 | O=S(=O)(Nc1ncns1)c1ccccc1Cl |
95,334,003 | C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)c1cccc(Cl)c1Cl |
131,731,437 | CC(C)(C)OC(=O)NCCN(CCCCCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1OC(C)(C)C |
167,409,149 | CCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CC(C)C |
125,420,452 | CC(C)CC[C@@]1(C2CC2)NC(=O)N(Cc2cccc(F)n2)C1=O |
156,722,594 | CCC(F)(F)F.CCc1nc(-c2cc(O)c(C(=O)Nc3c(F)cccc3Cl)cc2F)[nH]c1CO |
44,442,804 | CCC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(C)=O |
4,726,413 | COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl |
90,154,124 | COC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3[C@@H](C)[C@@H](OC(=O)c5ccccc5)CC[C@@]34C)C1C[C@@H](C)CC2 |
170,184,135 | CN(N)C1(N)COC1 |
162,517,158 | O=c1c2ccncc2c(-c2cccc(CCNS(=O)O)c2)cn1-c1ccc(F)cc1 |
149,279,606 | Cc1nnc2ccc3c(cc(-c4ccn(C5(CC#N)CCC5)n4)n3Cc3cccc(Cl)c3)n12 |
167,409,459 | O=C(O)C(O)CCC(O)C(O)C(O)C(=O)O |
56,703,900 | COc1ccc(Oc2cccc(C(F)(F)F)c2)cc1CN1CCCC1 |
145,317,483 | COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCON)c1)C2=O |
12,237,120 | C=CCC(C)(O)CCl |
58,367,218 | CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CCC(N(C)C)CC3)s2)cc1C#N |
87,210,225 | CCc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCC[C@@H]3C2)n1 |
59,233,469 | CCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CCN2CCC[C@@H]2C(=O)O)s1 |
61,839,033 | CCC(CN)C(=O)Nc1cccnc1 |
160,339,390 | O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccc(-c4ccccc4)s3)cc3c4cc(-c5ccc(-c6ccccc6)s5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n... |
31,989,440 | O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1[N+](=O)[O-] |
141,943,337 | CCc1ncc(C(=O)NC(Cc2ccc(NC=O)cc2)C(=O)O)s1.Cc1cccc(Cl)c1C |
2,079,734 | O=C(NNC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)c1ccccc1F |
88,823,518 | Clc1ccc(COC(C[n+]2ccn(CCOc3ccc(Cl)cc3Cl)c2)c2ccc(Cl)cc2Cl)c(Cl)c1 |
154,683,713 | COc1cc(-c2cccc(N(CC34CC(c5nc(C6CC6)no5)(C3)C4)C(=O)C3CCCCC3)c2)ccn1 |
153,098,832 | CC(=O)Cc1c(C)[nH]n(-c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cn2)c1=O |
143,959,097 | CCOc1ccc(CC2=CC(C3CC(O)CC(C[S+]([O-])c4ccc(CCC(=O)O)cc4)O3)=CC=CC2Cl)cc1 |
123,372,156 | CCc1nn2c(C)c(CN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1 |
91,782,144 | COc1cc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)ccc1O |
100,006,570 | CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2n1C |
136,379,082 | O=C1c2cccnc2C(=O)c2c1c(O)n(Cc1ccc3c(c1)OCO3)c2O |
95,265,433 | COc1ccc(CN[C@H](CN2CCN(C)CC2)c2ccccc2)cc1 |
169,899,772 | [H]/N=C(/N=C(/N)c1ccccc1-n1c2ccc(CCCC)cc2c2cc(CCCC)ccc21)c1ccccc1-n1c2ccc(CCCC)cc2c2cc(CCCC)ccc21 |
97,549,251 | CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
164,809,253 | COc1cc2c(OC[C@@H]3CCC(=O)N3)nsc2cc1C#N |
57,542,645 | CC[C@H](CNC(=O)c1cc(F)c(-c2cnn(C)c2)nc1NCCc1cccc(F)c1)NC(=O)CNC(=O)OC(C)(C)C |
157,753,702 | COc1cnc(N2C[C@H](C(C)C)N(CC(=O)Cc3cc(C(F)(F)F)ccn3)C2=O)nc1 |
2,998,578 | Cn1ccnc1SCC(=O)c1cc2ccccc2o1 |
97,279,596 | COc1ccc2c(c1)OC[C@H](CNC(=O)c1cc3ncccn3n1)C2 |
160,454,924 | [H]/N=C(/NC(=O)Cc1cn(C)c2ccccc12)S/C(CCSCCc1nnc(CC(=O)Cc2cn(C)c3ccccc23)s1)=N/[H] |
121,279,307 | Cn1c(=O)n(Cc2ccc(C(C)(O)C(F)(F)F)cn2)c(=O)c2c1ncn2CC1CC1 |
22,147,374 | CCC1Cc2ccc(OC)cc2C1N |
143,438,419 | C=CCc1ccc(-c2ccccc2)c(C#N)c1.NC(=O)O |
164,045,559 | CCC1=C(Cl)C(=O)C(C2C[IH]2)=C(Cl)C1=O |
67,181,062 | CCC1(OC(C)(C)Cc2ccc(O)c(CC(C)(C)OC3(CC)CCCC3)c2CC(C)(C)OC2(CC)CCCC2)CCCC1 |
154,624,150 | c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4c(-c5ccccc5)cccc4-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1 |
117,939,525 | C=C1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C)NC1=O |
124,309,755 | C#CCn1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 |
99,719,125 | O=C(CSc1ccncc1)N1CCOC[C@@H]1CO |
160,491,655 | C[C@H](NCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21)C1CC1.S |
69,113,172 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(N)Cc5ccc(Cl)cc5)c(F)c4)c3)nn2CCCN2CCOCC2)C1 |
53,623,923 | O=S(=O)(Nc1ccn(Cc2ccccn2)n1)N1CCCCCC1 |
140,887,526 | CC(=O)ON=Cc1cc(C#N)ccn1 |
51,731,122 | CC(C)(C)NC(=O)CN1CCCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1 |
26,859,971 | Cc1cc(S[C@H](C)C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N |
126,045,316 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 |
69,233,521 | CCOC[N+]1(COCC)CCCC1 |
71,107,428 | CCCCCC(C)N(C(=O)C(C)(C)CC)c1cccc(Cl)c1 |
141,479,311 | CCc1nc2c(I)c(I)ccc2[nH]1 |
11,601,919 | CCCCCC(=O)Nc1c(C)cc(N2CCOCC2)cc1C |
67,338,639 | CC1CCc2ncnc(N3CCN(C(=O)C(CN4CCC(F)(F)C4)c4ccc(Cl)cc4)CC3)c21 |
97,025,732 | CC[C@@H](CNC(=O)N1CCC[C@@H]1CO)Oc1ccccc1F |
51,669,796 | CCC1(OC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)C2CC3CC(C2)CC1C3 |
49,820,852 | CCCCc1nc2cc(Br)c(COC(C)=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1 |
68,643,948 | NC(=O)c1ccccc1OC1CCOC1 |
94,560,600 | O=C(O)c1cnn([C@@H]2CCCC[C@@H]2O)c1 |
157,677,189 | CC1CCN(CC2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COC1CCN(CCC2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COc1cccc(C2(NC(=O)CC3CCN(c4ncc(S(C)(=O)=O)cc4NC(=O)c4cccc(Cl)c4)CC3)CC2)c1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCC3CCCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1 |
122,601,469 | O=C(/C=C/c1cncc(F)c1)N1C(=O)OC[C@H]1c1ccccc1 |
143,077,415 | Cc1ccc(-n2c(-c3ccccc3C(C)Cc3ccc(-n4c(-c5ccccc5C)nc5ccccc5c4=O)cc3)nc3ccccc3c2=O)cc1 |
125,137,177 | COc1ccc(CNC(=O)[C@H]2CCC[C@H](C(=O)O)C2)cc1OC |
25,468,525 | COc1ccc([C@]2(C)NC(=O)N(Cc3cc(C)on3)C2=O)cc1 |
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