CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,131,342 | [C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1.[C-]#[N+]c1ccc(C#N)c(C)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21 |
164,155,118 | Cc1cc(Cn2c(=O)n(Cc3cc(C)c(O)c(C)c3)n(Cc3cc(C)c(O)c(C)c3)c2=O)cc(C)c1O |
90,667,716 | Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C |
20,648,624 | Cc1ccc(CSC(=O)NCc2cccs2)cc1-c1ccccc1 |
31,651,236 | COCCNC(=O)COC(=O)CN1C(=O)COc2ccccc21 |
97,955,044 | COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2Cc2ccccc2)cc1 |
28,275,752 | Cc1noc(CC(C)C)c1C(=O)O |
144,326,709 | C=C(C(=O)c1c[nH]c2c(NC(=O)NCCCCCCNC(=O)Nc3cccc(B(O)O)c3)cccc12)N1CCN(C(=O)c2ccccc2)C[C@H]1C |
167,086,682 | c1cc(-c2ccccc2N(c2cccc3c2oc2ccccc23)c2cccc3c2sc2ccccc23)cc(N(c2cccc3c2oc2c4ccccc4ccc32)c2cccc3c2sc2ccccc23)c1 |
3,886,201 | S=C(c1cn(CCOc2ccc(Cl)cc2)c2ccccc12)N1CCCCC1 |
99,840,287 | CN(C)c1noc(C2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1 |
167,018,410 | CCCC(=O)Nc1cc(F)cc(-c2nncnn2)c1 |
25,646,969 | C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C)C(=O)N(C)C2CCCCC2)o1 |
126,145,399 | COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 |
136,962,073 | CCC(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(/C)O)c1 |
53,954,797 | C=CCNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1 |
87,714,152 | COC(=O)c1csc(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c2ccc(SC)cc2)C(C)c2ccccc2)n1 |
68,195,168 | c1cc(-c2ncc3c(n2)N2CCOCC2CN3C2CCOCC2)c2cc[nH]c2c1 |
141,267,446 | NC(=O)c1c(O)c2cccn2n(Cc2ccc3ccccc3c2)c1=O |
87,215,489 | C=[Zr].CC1C=CC(C(C)(C)C)=C1.Cc1cc2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[CH].c1ccccc1 |
5,216,347 | O=C(CSc1nnc(COc2ccc3ccccc3c2)n1-c1ccccc1)Nc1ccc(F)cc1F |
83,284,116 | COCCNC(=O)c1cccc(CSc2nnc(-c3cccs3)n2-c2cccc(C(F)(F)F)c2)c1 |
99,875,910 | O=C(CSc1ccc(F)cc1)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 |
126,052,901 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 |
158,138,125 | c1ccc(-c2nc(-c3cc4oc5ccccc5c4c4ccccc34)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)n2)cc1.c1ccc(-c2nc(-c3cc4oc5ccccc5c4c4ccccc34)nc(-n3c4ccc(-c5cccc6ccccc56)cc4c4c5ccccc5ccc43)n2)cc1.c1ccc(-c2nc(-c3cc4oc5ccccc5c4c4ccccc34)nc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)n2)cc1 |
44,464,779 | CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1 |
161,537,509 | CCc1c(C(C)(C)C(C)(C)C(C)=O)c(C)c2n(c1=O)Cc1c-2nc2cc(C)c(C)c(C)c2c1C.Cc1cc2nc3c(c(C)c2c(C)c1C)Cn1c-3c(C)c2c(c1=O)COC(=O)C(C)(C)C2(C)C |
138,550,741 | C#CCNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12 |
71,101,961 | CC(=O)C1CCC2C3C(O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C |
161,256,683 | Cc1cc(Cl)ccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 |
18,656,648 | C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCCC1 |
58,510,789 | c1ccc2c(c1)oc1c(-c3ccc(Nc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cccc12 |
53,235,079 | O=c1c(O)cccn1Cc1ccccc1Cl |
70,523,278 | CCC(C=C(O)O)(CC)c1cc(OC)c(OC)c(OC)c1 |
134,313,491 | CC(C)COC(=O)Cn1nnc(-c2cccnc2)c1-c1ccccc1 |
18,995,915 | CCC(Oc1cccc(C=O)c1)N1CCN(C)CC1 |
91,899,908 | O=C1N=C2/C(=C/c3ccc(Br)cc3)CNCC2C(c2ccc(Br)cc2)N1 |
166,726,516 | C=C1N(CC(C)C)C(C)(C)N(C)C1(C)C |
57,594,578 | Cc1[nH]c(-c2ccc(C[C@H](NC(=O)c3ccc(OC(C)C)c(C#N)c3)C(O)CO)cc2)nc1C(C)(C)C |
57,728,774 | CC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1 |
167,569,754 | Cc1ccc(CCc2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)o1 |
142,659,023 | Nc1c(CCN2C(=O)c3ccccc3C2=O)c(=O)c1=O |
125,963,849 | CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1 |
24,200,117 | C[S+](C)CCCNC(=O)c1csc(-c2ccccc2)n1 |
163,689,014 | Cc1nn(Cc2ccccc2)c2nc3cc(Cl)ccc3c(Cl)c12 |
95,566,844 | C[C@H]1C[C@@H](N)C(=O)N1c1cnn(C)c1 |
163,446,920 | CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(C)=O)cc1 |
92,199,406 | Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1[C@@H](C)O |
129,188,053 | O=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)[C@@H](c1cccc(OC(F)(F)F)c1)N1CCC1 |
40,597,538 | Cc1nn(C)c(Cl)c1C(=O)N[C@@H](C(=O)N1CCOCC1)c1ccccc1 |
58,415,583 | COCCN(C(=O)CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)C(C)(C)C |
163,621,952 | CCC[C@@]1(C)C(=O)C[C@H](C2C[C@@H]2CO)C12CC2 |
159,976,191 | C.CCCCBr.CCCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O.Cc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1C |
87,287,887 | CC(O)COC(C)COC(C)C(N)(N)O |
96,492,459 | CC[C@H](N)C(OC)OC |
158,651,085 | CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CCC(C)(C)CC2)c(Cl)c1 |
67,216,830 | CNC(C)C(=O)NC(C)(C(=O)N1CC=C2C1C(c1nc(-c3ccccc3)c(-c3ccccc3)s1)CN2C(=O)OCc1ccccc1)C(C)C |
88,591,520 | CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)CCCCCCCCCCCCCCCCC |
118,496,175 | C[C@@H]1CNC(=O)[C@@H](C(O)C(=O)O)O1 |
57,623,822 | C=C(C)C(=O)OCCNC(=O)SCCOCCSC(=O)NCCOC(=O)C(=C)C |
99,840,931 | CCn1cc(Br)cc1C(=O)NC[C@H](C)c1nncn1C |
163,405,903 | C[Si]1(Cl)C[Si](Cl)C1 |
44,396,051 | C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)c9ccc(Cl)cc9)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4 |
154,827,248 | CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC4CCC4)nc(I)nc31)[C@H](O)C2O |
124,117,219 | O=C(Nc1ccc(CF)c(F)c1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1 |
170,226,470 | COc1cc(C)ccc1-c1oc([C@H](O)[C@@H]2CCCN(C3CC3)C2)cc1C |
72,124,762 | CN(C)c1ccc(N2CCN(C(=O)c3cccc4cn[nH]c34)CC2)cc1 |
143,933,937 | Cc1cc(N(c2cccc3ccccc23)c2cc(C3=C=C=CC=C3)c3ccc4c(N(c5cc(C)c(C)c(C)c5)c5cccc6ccccc56)cc(-c5ccccc5)c5ccc2c3c54)cc(C)c1C |
50,942,594 | CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1 |
87,683,013 | CC(=O)NCCCOC1/C=C/C[C@@H](C)OC(=O)c2c(C)cc(O)c(Cl)c2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1 |
25,015,465 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C |
167,397,963 | COc1c(F)cc(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1 |
85,953,265 | COCCOC(=O)COC(C)=O |
158,826,331 | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CO)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccc4nc5ccc(=O)cc-5oc4c3)cc2)OC1(C)C.O=Cc1ccc(Br)cc1.OCc1ccc(Br)cc1 |
163,923,229 | CCCN(C(=O)NC)N1CC(=O)N2C(Cc3ccc(NC(=O)OCc4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)CC21 |
89,945,153 | C=CCOC(=O)C(CCCC)C(C)C |
66,608,935 | O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1)c1cc2ccncc2o1 |
3,276,474 | Cc1nc2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc2nc1C |
158,378,575 | Cc1cc2c(c3c1-c1ccccc1C3)-c1ccc3c(c1C2)Cc1cc(C)c2c(c1-3)Cc1ccccc1-2.Cc1cc2c(c3c1Cc1ccccc1-3)-c1cc3c(cc1C2)-c1c(cc(C)c2c1Cc1ccccc1-2)C3.Cc1cc2c(c3c1Cc1ccccc1-3)-c1ccc3c(c1C2)Cc1cc(C)c2c(c1-3)-c1ccccc1C2.Cc1cc2c(c3c1Cc1ccccc1-3)-c1ccc3c(c1C2)Cc1cc(C)c2c(c1-3)Cc1ccccc1-2.Cc1ccc2c(c1)C1C=CC=CC1C1=C2Cc2c1c1ccccc1c1cc(C)ccc21... |
164,154,226 | CSc1ccc2c(c1)C1(CCC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC1)c1ccccc1S2 |
132,004,318 | CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1cccc(OCCOC)c1 |
167,553,720 | Cc1c(-c2[nH]c3sc([C@@H]4CC5CC[C@@H]4C5)cc3c2C(C)C)cn2ncnc2c1C |
140,938,627 | CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1 |
118,312,206 | O=Cc1cccc(C(=O)NC2CCCCC2)n1 |
143,682,219 | CC(C)C.CCC(C)C.CCCC |
138,686,194 | CC(Oc1ccc(Br)cc1/C=C/Br)C(=O)O |
157,599,900 | CC(C)S(=O)(=O)NC1CCN(C(=O)NC2c3ccccc3-c3ccccc32)CC1.CC(C)S(=O)(=O)NC1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.CC(C)S(=O)(=O)NC1CCN(C(=O)Nc2ccc(F)cc2F)CC1.CC(C)S(=O)(=O)NC1CCN(C(=O)Nc2ccc3ccsc3c2)CC1.Cc1c(NC(=O)N2CCC(NS(=O)(=O)C(C)C)CC2)ccc2ccsc12.Cc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)C)CC2)cc(C(=O)NC(C)C)c1.Cc1cc(NC(=O)N2CCC(NS(=O)(=O)C... |
19,933,392 | NNC(=O)c1cc2c([nH]c1=O)CCN(Cc1ccccc1)C2 |
22,152,215 | Nc1ccc(Cl)c(Cc2ccccc2)c1 |
156,702,158 | C=Cc1[nH]nc2ncc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12 |
124,405,353 | Cc1ccccc1[C@](C)(C(=O)O)N1CCCC1 |
59,655,747 | COCCOc1cc(F)c(C(C)C)c(F)c1 |
68,065,408 | O=C(O)C1CCC(Cc2nc3cc(C(=O)N4CC(c5ccc(F)cc5)C4)ccc3nc2-c2ccc(Cl)cc2)C1 |
161,410,622 | CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2CC(O)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC1CC(Nc2cc(I)cc(N3CCOCC3)n2)C1.S |
71,047,006 | C[C@@H]1[C@H]2[C@@H]3OB([C@@H]4CCCN4C(=O)[C@@H]4CC[C@H](c5ccccc5)N4C(=O)OC(C)(C)C)O[C@@H]1C[C@H]3C2(C)C |
163,595,800 | c1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4ccc(-c5cccc(-c6c7c(cc8c(-c9ccccc9)nc9ccccc9c68)oc6ccccc67)c5)cc4)=N3)cc2)cc1 |
21,843,167 | CC(C)(C)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1 |
87,358,815 | CC(C)(N)CC(=O)NCCC(N)C(=O)O |
162,533,197 | CNCc1cn(S(=O)(=O)c2cc3ccccc3o2)c(-c2ccc(F)cc2F)c1OC |
157,787,173 | N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=S)NCc1ccc(O)c(O)c1.N#C/C(=C\c1cc(O)c(O)c(C(F)(F)F)c1)C(=S)NCc1cc(O)c(O)c(O)c1.N#C/C(=C\c1cc(O)c(O)c(Cl)c1)C(=S)NCc1cc(O)c(O)c(O)c1.N#C/C(=C\c1cc(O)c(O)c(F)c1)C(=S)NCc1cc(O)c(O)c(O)c1.Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O.Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(C(F)(F)F)c2)cc(O)c1O.Oc1cc(CN... |
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