CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,560,191 | CC1=Nc2cc(I)c(S(=O)(=O)O)cc2C1(C)C |
136,718,020 | Cc1cc2n(n1)C[C@H](CNCc1ccc(Cn3cncn3)cc1)CN2 |
143,971,598 | Cc1c(Cc2ccccc2SN2CCCC2)c2c(n1CC(=O)OC(C)C)CC(C)(C)CC2=O |
21,934,895 | CC(C)CN(C)CC1CC(c2ccc(CN3CCCC3)cc2)C1 |
86,272,124 | Nc1c(Cl)cc(C(=O)NCC2CCN(CC3CCCO3)CC2)c2ncccc12 |
322,843 | O=c1[nH]c(=O)c2nc(-c3cccnc3)cnc2[nH]1 |
166,502,048 | CC1(C)C2=C(B3c4cccc5c4N(c4cccc2c43)C2(C)CCCCC52C)c2ccccc21 |
156,259,996 | C=N/C=C(\C=N\CCC(CCCCc1cc(F)c(CC(=C)N2CC(C(=C)C)C2)c(F)c1)CCNC)CCC |
89,995,705 | CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(Br)c(F)c2)C2CC2)CC1 |
57,115,024 | CCOC(=O)C(S)Oc1ccc(Cl)cc1C |
118,627,076 | COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C2OC(=O)NC2C3c2ccccc2)cc1 |
126,517,749 | Cc1cccc(-n2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c6ccccc6n(I)c5c4)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c1 |
142,098,465 | C1=CCC=IC(CCCN2CCCCC(CCOC(c3ccccc3)c3ccccc3)CC2)=C1 |
144,942,174 | NC(=O)CN1c2c(nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)C(NC2C3CC4CC(C3)CC2C4)=CS1(=O)=O |
170,274,329 | CC(C)CC1CCN(CCCC(=O)N2CCN(C(C)CCC(C)C3CCN(C(=O)CN4CC(C(C)CCC(C)C5CN(CCC(=O)N6CCC(C(C)C)CC6)C5)C4)CC3)CC2)C1 |
72,945,570 | CCOc1cc(-c2ccc(OCC(=O)NCC3=CCOCC3)cc2)nn1-c1ccc(F)cc1 |
139,823,152 | CCCCOC(=O)NCCCCCCCCCCNC(=O)O |
44,556,243 | CCCc1cc(Cc2c(CCC)nc(C)n3[nH]c(=O)nc23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F |
168,812,787 | CCn1cc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1 |
86,133,713 | CC(N)C(=O)OCCOCCO |
159,884,224 | C.C=C1C[C@H](O)C[C@@H]2CCCC(CC3CCO[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCCC)C[C@H](CO)O1)O3)O2.C=C1C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(C)=O)C[C@H]([C@@H](C)O)O1)O3)O2 |
140,368,454 | Cc1nccn1CCC1=Cc2c(-c3ccc(F)cc3)noc2CC1 |
9,524,312 | CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 |
53,124,717 | CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(CC(=O)NCc4ccc(C)cc4)CC3)ccc21 |
44,241,783 | CNCC(C)(C)COC(=O)c1cnc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CCO2 |
71,111,865 | COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(C(=O)OCC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1 |
90,285,387 | CC(O)C(N(C)C)n1c2ccc(Cl)cc2c2cc(Cl)ccc21 |
130,434,681 | Cc1ccc(C(N)CC(N)/N=C(/NC(=O)c2ccc(C(F)(F)F)cc2)NC(C)(C)C)cc1 |
156,430,857 | CC(C(=O)NC(C(=O)N1CCN(C(=O)c2c(C=CC(=O)O)c3cc(F)ccc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C |
122,183,813 | c1ccc(-c2cc(-c3ccsc3)c3c(n2)-c2ccccc2C3)cc1 |
167,096,582 | C1=C2C=c3c(n(-c4ccc5c6ccccc6c6ccccc6c5c4)c4ccc(-c5ccc6c(c5)-c5ccccc5CC6c5ccccc5)cc34)=CC1=Nc1ccccc1C2 |
135,340,605 | CCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C)nc5ccccc45)O3)CN2C1=O |
158,694,485 | CC(=CCCCS(=O)(=O)O)C(N)=O.CCCC[P+](C)(C)C |
7,076,595 | CC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
87,313,861 | O=C1CCCN1c1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)ccc1F |
1,616,376 | Clc1ccc2nc(Nc3nc4c(c(-c5ccccc5)n3)CCCC4)nc(-c3ccccc3)c2c1 |
23,093,274 | CCCCCCC(=O)c1ccc(OC)cc1O |
45,820,242 | COCCN(CC(C)C)C(=O)Nc1cccc(C)c1C |
124,563,244 | N#C[C@@H](Sc1nnc2n1CCCCC2)C1CCCCC1 |
162,053,706 | CSCCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.[H][H].[H][H] |
97,436,931 | COC(=O)c1cc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C)C3)ncn1 |
97,398,591 | CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccc(C)cc1)C2 |
169,107,015 | CCc1ccc(N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cn2)cc1.CN1CCN(C2COC2)CC1 |
70,531,591 | CN(C)C(=O)CC(c1ccccc1)N(C)c1ccccc1 |
165,163,695 | CN1CCN(C)C1=NCCCNC(=O)CCCCC(COCCC(=O)NCCCN=C1N(C)CCN1C)(COCCC(=O)NCCCN=C1N(C)CCN1C)NC(=O)CCCC(=O)C(C)(C)C |
121,468,557 | CC(C)(CCCC(=O)N1CCc2c(n(Cc3ccnc(C(F)(F)F)c3)c3ncccc23)C1)C(=O)O |
129,513,076 | COC(=O)[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H](C(=O)OC)S1(=O)=O |
156,505,053 | C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3n2)C1 |
97,234,690 | Cc1cccc(OC[C@H](C)NC(=O)NCCc2cscn2)c1 |
158,794,195 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccc(-c7cccc(-c8ccccc8)c7)cc56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccc(-c7ccccc7)cc56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1 |
139,795,890 | C=CCc1cc(C(c2ccccc2)(c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(CC=C)c2)C(F)(F)F)ccc1OS(=O)(=O)c1ccc(C)cc1 |
97,989,491 | CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 |
169,783,997 | CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C=CCN)[nH]3)n[nH]c2c1 |
15,165,449 | CCCCCc1ccc(-c2cnc(-c3ccc(C#N)c(F)c3)nc2)cc1 |
13,824,431 | Cc1nc2cccc(S(=O)(=O)Cl)c2s1 |
130,229,180 | C[N+](C)(CC1CCC1)C1(CN)CCC(N)(c2ccccc2)CC1 |
44,594,254 | Nc1cnccc1NC(=O)c1ccc(CNC(=O)CCc2ccccc2)cc1 |
121,281,009 | O=C(NC(c1cccc(Cl)n1)C1(O)CCCCC1)c1ccnc(C(F)(F)F)c1Cl |
54,026,203 | CCCCCc1nc(C2CCC(CCC(=O)O)CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 |
57,846,901 | O=C(CCCO)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21 |
67,257,066 | COCCOc1ncccc1-c1ccc(C(=O)O)cc1 |
169,665,610 | C[C@H](O)C(F)(F)c1cccc(C(C)(C)C)c1F |
19,816,065 | COC(OC)c1cc(C(=O)c2ccccc2)ccc1N |
118,182,899 | CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccnc(C(F)(F)F)c2)ncc1C#N |
90,284,392 | CC1CN(c2noc3c(Cl)c(N4C[C@@H](C)O[C@H](C)C4)c(C4OCCO4)cc23)C(=O)O1 |
9,292,181 | O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 |
135,627,134 | COc1cc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)C[C@@H]2c2ccc(Br)cc2)cc(OC)c1OC |
71,189,249 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)C(C)(O)C[C@@H](C)C[C@H](C)C[C@]1(C)O |
134,271,097 | C/N=C/C=C(\C)c1c(C2CCNCC2)c2ccncc2n1-c1ccc(Cl)cc1 |
30,153,001 | COc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(C)sc2c1 |
3,826,676 | Clc1ccc(C2=NN(c3ccccc3)c3nc4ccccc4n3C2)cc1 |
134,422,684 | Cc1[nH]ncc1-c1ccc2nc(Nc3cc(N(CCCC=O)CCC(C)(C)C)ccn3)sc2n1 |
82,598,683 | CC(=O)c1ccn2c(C)cnc2c1 |
1,222,646 | COc1ccc(Br)c(/C=C2/SC(N)=NC2=O)c1 |
156,536,282 | CCOC(=O)CCc1cc2c(cc1F)c(N(C)c1cccc(F)c1)nc1nncn12 |
168,400,705 | c1cc(-c2cccc(N3CCCN4CCCN=C43)n2)nc(N2CCCN3CCCN=C32)c1.c1cc(N2CCCN3CCCN=C32)cc(N2CCCN3CCCN=C32)c1.c1cc(N2CCCN3CCCN=C32)nc(N2CCCN3CCCN=C32)c1.c1ccc(-c2cccc(N3CCCN4CCCN=C43)n2)nc1.c1ccc(-c2nc(-c3ccccc3)nc(N3CCCN4CCCN=C43)n2)cc1.c1cnc2c(c1)ccc1ccc(N3CCCN4CCCN=C43)nc12 |
154,328,390 | CCCC1OC1CCCCCCC(=O)O |
123,919,880 | [H]/N=C(\c1ccccc1)c1cccc(CNc2ccc(CCC(=O)O)cc2OC)c1 |
68,407,861 | Nc1ccccc1NC(=O)c1ccc(C=C(C(=O)NC2CC2)c2cccc(F)c2)cc1 |
58,704,560 | Cc1ccc2nc(-c3cc(C)c(C)c(C)c3)ccc2c1 |
158,333,073 | C=CC/C(C)=C\C[C@H](C)C(C)=O.C=CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.CON(C)C(=O)[C@@H](C)C/C=C(/C)I.Cc1nc(CP(=O)(c2ccccc2)c2ccccc2)cs1 |
88,289,169 | CCCC[Sn](CCCC)OC(=O)/C=C/C(=O)O[Sn](CCCC)CCCC |
87,405,239 | O=C1NC(=S)OC1=Cc1ccc(-c2ccccc2)o1 |
118,611,340 | CC(=O)Oc1ccc(NC(C)C(=O)c2ccccc2)cc1 |
1,964,756 | CCCCCCCCc1nnc(NC(=O)Nc2ccccc2F)s1 |
287,257 | O=C(SCc1ccccc1)c1cccnc1 |
129,120,830 | C/C=C\C=C(/C=C\C)OCC |
54,133,013 | CN(CCN(CCCO)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 |
58,280,550 | CN1NNN=C1N |
124,844,627 | Cc1noc(-c2cncnc2NC[C@@H]2COCCO2)n1 |
86,783,313 | CCOC(=O)c1cc(NC(=O)c2oc(CC)cc2C)n[nH]1 |
125,786,139 | N#C/C(=C/c1cn(CCSc2ccc(Cl)cc2)c2ccccc12)c1ccc(Br)cc1 |
71,561,646 | CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CN(CCCCCCCCCCC(=O)O)Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C |
100,320,574 | CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 |
144,019,904 | CC.Cc1cc(-c2cccc(NC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)n2)ccc1Cl |
41,117,985 | Brc1ccc(C2=Nc3ccccc3S[C@@H]2c2nc3ccccc3[nH]2)cc1 |
162,518,578 | CC1(c2c(NC=O)cc(NC(=O)C(N)C(C3CC3)C3CC3)nc2Cl)CCOCC1 |
44,384,483 | CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(I)cc32)C1=O |
89,721,320 | CCCCCCCCc1cccc(N(c2ccc(-c3cc(-c4c(C)ccc5cc(-c6ccc(N(c7cccc(C)c7)c7cccc(CCCCCCCC)c7)cc6)ccc45)c4cc(C)ccc4c3)cc2)c2cccc(C)c2)c1 |
129,020,933 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCC(=O)N2CCC(O)C2)c1 |
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