CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
7,293,592 | CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCCCC3)c(O)n2n1 |
68,281,537 | C=C(C)CN(C(C)=O)c1cccc(F)c1Br |
5,576,003 | O=C(NCc1cccc(Cl)c1)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1 |
23,287,107 | CNc1ccc(N)cc1-c1ccoc1 |
17,609,784 | O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCc1ccccc1 |
23,613,065 | Cc1ccc(-c2nc(CNC(=O)Cc3cccc4ccccc34)cs2)cc1 |
343,547 | COc1cccc2c1C(=O)c1nccc3cc4c(c-2c13)OCO4 |
44,187,351 | O=C(O)Cc1cc(Cl)cc(Oc2ccc(Br)cc2CN2CCOC2=O)c1 |
100,774,791 | CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@@H](C)C2)n1 |
10,076,562 | CC(=O)O[C@@H]1C(C)=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)[C@H]1OC(=O)[C@@H]1C[C@@]2(O)c3cccc(Cl)c3N(C)O[C@H]2N1 |
138,592,767 | CN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4 |
142,654,182 | NC(=O)c1cnc2cccccc1-2 |
143,905,004 | C=CC1C=CC(C)=CC1N=C |
69,890,318 | CC(C)(O)CC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CCC1CC(Oc1ccc(F)cc1)C2 |
18,443,678 | O=Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1F |
154,187,710 | CCCOc1ccc2c(=O)cc(C(=O)O)oc2c1 |
18,688,582 | CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C2CCCCC2)c1 |
92,264,382 | C(=C\[C@@H]1C[C@@H]2CCCN2O1)\c1ccccc1 |
124,734,784 | CN1C[C@H](C(=O)Nc2scnc2-c2ccccc2)Cc2ccccc21 |
22,759,100 | O=S(=O)(O)C(c1ccccc1)c1nn[nH]n1 |
88,450,814 | CN1C2CCCC1CC(NC(=O)Nc1ccccc1C=[N+](C)O)C2 |
170,035,035 | COc1cc2c(O)cc3c(c2cc1-c1ccc(N2CCOCC2)cc1)-c1ccccc1C3(CCC(F)(F)F)CCC(F)(F)F |
169,089,006 | COC(=O)CCC[C@@H](C)C1CC[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C |
68,635,863 | CCCC1(CCCOC(=C(C)C(=O)O)C23CC4CC(CC(OCCCC5(CCC)CCO5)(C4)C2)C3)CCO1 |
145,559,852 | [H]/N=C(\c1ccc(OC(CC)CC(C)NCC)cc1)c1cc(C(=O)NC(c2ccccc2)C(C)C)ccc1N |
21,257,899 | CCC(C)C(c1cc(C)c(OCCO)c(C)c1)(c1cc(C)c(OCCO)c(C)c1)C(C)C |
179,072 | CNC(=O)c1cnn(-c2ccc(Br)cc2Br)c1Cl |
161,919,149 | CC1(C)c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3ccc4oc5ccccc5c4c3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc4c3oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)cc21 |
92,851,797 | CC[C@H](C)C(=O)NCCc1cn2ccccc2n1 |
60,134,822 | CCC(C)(C)C(=O)OC1C2CC3OS(=O)(=O)C1C3C2(C)C |
126,618,445 | CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc21 |
69,447,189 | NC(=O)c1c(NC(=O)C2CC2)sc2c1CC[C@@H](C(=O)O)C2 |
59,772,043 | CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(C(=O)Nc4cc(C)ccc4C)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C |
155,381,816 | CC(C)C[C@@H](C)[C@H](C)COP(=O)(O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)O[C@@H]1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)O[C@@H]1CC(n2ccc(N)nc2=O)OC1COP(=O)(O)O[C@@H]1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(O)(=S)O[C@@H]1CC(n2ccc(N)nc2=O)OC1COP(O)(=S)O[C@@H]1CC(n2cnc3c(N)ncnc32)OC1COP(O)(O)=S |
86,293,536 | Nc1ncnc2[nH]cc(C#Cc3cccc(C(=O)N4CCCC4)c3)c12 |
1,444,950 | C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 |
156,525,636 | CN(C)C1C[C@@H](NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CC1C2 |
155,265,561 | CCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C(N)CC(C)(C)N)C4C(F)(F)F)cc3o2)c(CC)n1 |
89,284,986 | CCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CS)C(=O)O |
124,959,158 | CC(=O)N1CCC[C@@H](c2cnc(-c3cnn(C(C)C)c3)cn2)C1 |
92,164,786 | O=C1[C@H](Br)CS(=O)(=O)C[C@@H]1Br |
40,138,722 | O=C(CSCCc1ccccc1)Nc1ccc2c(c1)NC(=O)CO2 |
100,187,669 | COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1OC |
125,682,011 | CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C(C)[C@H]3C2)cc1 |
142,423,654 | COc1ccc(CN(c2c([N+](=O)[O-])cnc3ccc(Cl)cc23)[C@@H]2CCOC(COCc3ccccc3)C2)c(OC)c1 |
170,377,663 | COc1c(F)cccc1Nc1c(-c2ccncc2OCCCOI)[nH]c2c1C(=O)NC(C(=O)OCc1ccccc1)C2 |
93,406,170 | CCCCC[C@H](NCc1ccccc1)C(=O)O |
25,816,957 | O=C(NCCn1nc(-c2cccs2)ccc1=O)Nc1ccc(C(F)(F)F)cc1 |
44,305,812 | CCC(CC)(CC)n1cnc2c(N)ncnc21 |
160,583,884 | CCc1c(C#Cc2cc(C(C)(C)C)ccc2CC(=O)Cc2ccc(OC)cc2)c(CC)c(C#Cc2cc(C(C)(C)C)ccc2NC(=O)Nc2ccc(OC)cc2)c(CC)c1C#Cc1cc(C(C)(C)C)ccc1NC(=O)Nc1ccc(C)cc1 |
146,312,023 | CCCn1ccc2c(-c3cc(F)c4c(c3NC)-n3c(C)nnc3C(C)(C)N4)cc(F)cc21 |
138,520,464 | CCc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc(Cl)cc2C(N)=O)c2n[nH]c(=O)o2)c1C |
144,965,162 | C=CC1=C(Cl)C=CCC1 |
70,052,070 | CC(C)(C)C(O)C(=O)NC(Cc1ccccc1)C(O)CNCC(O)[C@H](Cc1ccccc1)NC(=O)O |
145,589,276 | N#Cc1ccc([N+]2=C3CCCC[C@@H]3N(c3ccccc3)C2=O)cc1C(F)(F)F |
159,741,201 | O=C(NO)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1.O=C(NO)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.O=C(NO)c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1.O=C(NO)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.O=C(NO)c1ccc(N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])c1.O=C(NO)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=... |
134,591,363 | C=C(C[C@H](C[C@](C)(C(N)=O)S(C)(=O)=O)ON)c1ccc(-c2c(F)cncc2F)cc1 |
70,322,208 | [H]/N=N/c1nc2nc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)cc(C(=O)O)n2n1 |
69,282,422 | CCOC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)nn1C |
144,485,834 | CC.CC1CN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cc2)CCO1 |
145,659,482 | CCC/C=C(/N)C1CCC1 |
71,494,937 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3cc(Cl)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12 |
18,507,387 | CSc1nc(N)nc(-c2ccc(C(F)F)o2)c1C#N |
24,956,255 | Cc1[nH]nc2c1CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2 |
125,083,170 | CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1 |
100,277,260 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 |
2,991,780 | COc1ccccc1Oc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 |
1,506,029 | CC(=O)Oc1cc2c(cc1Br)[C@H]1CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]1CC2 |
138,625,862 | C1=CCCC(C2CCc3c(c4cc(C5=CC6=C(CC5)N(C5C=CCCC5)C5CCC=CC65)ccc4n3C3=CC(C4C=CC=CC4)CCC3)C2)=C1 |
54,313,390 | C=CC(=O)OC(O)(O)c1occ(O)c1O |
45,276,090 | CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccccc1Br |
84,586,216 | CCNC(=O)CN(CC)c1cnc2cc(F)c(F)cc2n1 |
141,260,979 | CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cc(C)c(OCC3=COC(C)(C)O3)c(C)c2)s1 |
54,083,578 | COc1cc(N[C@@H](C)C(=O)OCC(C)C)cc(OC)c1 |
155,258,296 | CC#C/C1=C/C/C=C\C(C#Cc2ccc3c4c2C=CC=CC4c2ccc4c5c(ccc-3c25)C(=O)N(c2c(C(C)C)cccc2C(C)C)C4=O)=CC1 |
67,062,528 | Nc1nccc(-c2cc(F)c3nc(C4COc5ccc(C(=O)O)cc5C4)[nH]c3c2)n1 |
85,871,037 | ClC1C=CN=N1 |
154,932,054 | c1cc2ccc(-c3ccc4ccc(-c5nc6ncncc6[nH]5)cc4n3)cc2cn1 |
22,591,918 | Cc1ccc2nc(C)c(NC(C)(C)CC(C)(C)C)n2c1 |
94,133,678 | COC(=O)C[C@H](C)NCCN1CCCC1 |
54,646,459 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 |
125,977,090 | COc1cccc2cc(C(=O)N/N=C\c3ccc(-c4cccc(Cl)c4Cl)o3)oc12 |
156,076,559 | COc1ccc(C(/C=C(\F)c2ccc(C(=O)NC(C=O)CNCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc1Cl |
68,224,260 | OC1CCC(CC(O)C2CC(O)CC(C(O)CC3CCC(O)CC3)C2)CC1 |
159,901,188 | c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)c4)cccc32)cc1 |
139,734,733 | FC(F)(F)c1cc(OB(OP(OCCCBr)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(OCCCBr)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1 |
51,580,130 | CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC |
143,438,454 | C/C=C\c1c(C)c(C)cc2ccccc12 |
166,465,472 | C=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCN(C6CCOCC6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C |
18,715,789 | COC(=O)CC(C)N(Cc1ccccc1)C(C)c1ccccc1 |
53,918,977 | CCOC(=O)C1(C)CC=NN1c1ccc(Cl)cc1Cl |
162,032,270 | C/C=C\C(=O)C(CCc1cccc(F)c1)CC(C)=O |
144,602,153 | CC/C=C\C(=C(/C)c1cccc(Cl)c1)c1ccc(C)c(C#N)c1.CCCC |
139,437,068 | CN(C)C(=O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1 |
153,724,364 | CCC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2C=O)CC(OC)(OC)CC4 |
14,988,703 | OCc1ccc(C(O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1 |
137,414,346 | CC(C)(N)CC(C)(C)C(=O)NCCc1c[nH]c2ccc(O)cc12 |
88,331,427 | C=CCC1C(=O)OC(=O)C1(O)C=C |
68,627,605 | C[C@@]12C=CC[C@H]1[C@@H]1CCC3CC(=O)C=C[C@]3(C)[C@@H]1CC2 |
124,407,270 | C[C@H]1CCCN(Cc2ccccc2)C1=O |
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