CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
146,204,503 | C=C(C)[C@H]1CCO[P@@](=S)(Oc2ccc(Br)cc2)SC(C)CC1 |
163,901,062 | C=C/C(=C\C(=C\C(C)C)OC)c1cccc(OC)c1 |
528,617 | O=C(Nc1ccccc1)C1CC1 |
70,410,541 | C=C(C(=O)N(CCCC)CCCC)c1ccc(C(=C)C(=O)N(CCCC)CCCC)cc1 |
44,318,979 | c1ccc(CCCN(CCCCN(CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)cc1 |
116,536 | O=C(C=Cc1ccccc1)NNC(=O)c1ccccc1O |
87,233,319 | C=CC(OCC)C(C)O |
23,193,095 | Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Cl)cc3)s2)CO1 |
4,963,650 | COc1cc(NC(=O)Cn2c(=O)c(-c3ccccc3)[n+]([O-])c3ccccc32)cc(OC)c1 |
166,741,255 | CCc1cc(-c2c[nH]c(=O)n2-c2ccccc2C2=NNNN=C2)c(O)cc1O |
121,276,525 | O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1F)CC2 |
154,093,973 | O=Cc1[nH]c(-c2ccccc2)cc1-c1ccccc1Cl |
164,571,218 | Cc1cc(F)c(C(=O)Nc2ccc3c(c2)C(F)(F)CC3N2CCN(C)CC2)cc1C#Cc1cnc(N)c(C)n1 |
130,322,488 | C[C@@H]1C[C@@H](C(=O)N[C@H](CO)c2cccc(Cl)c2F)N(C(=O)Cc2cn(C(N)=O)c3ccccc23)C1 |
139,838,962 | CC1(c2cc(CCC(=O)O)cc(-n3nc4ccc(Sc5ccccc5)cc4n3)c2O)CCCCC1 |
117,709,958 | CCOC(=O)C[C@H]1CC2COCC(N2C(=O)OCc2ccccc2)C1(F)F |
49,718,418 | O=C(c1ccc(F)cc1F)N1CCN(CC(F)(F)F)CC1 |
136,107,952 | NN=C(N)NN=Cc1ccc(O)c(O)c1 |
21,046,608 | COC(=O)C(CCSC)NC(=O)c1ccc(Cc2c(C)cc(C)cc2C)o1 |
46,000,915 | Cc1cccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2ccc(C(=O)NCc3ccco3)cc2)c1 |
87,641,873 | O=C(O)N1CCC(=C(F)C#Cc2ccccc2)CC1 |
54,013,380 | Nc1cc(N[N+](=O)[O-])c2ccccc2c1O |
89,131,703 | O=Cc1ccc(OC2=CCCC(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)=C2)cc1 |
70,814,026 | O=C1OCCN1C1C=CC([C@]23CNCC2C3)=CC1 |
159,513,748 | CC1CCC(C)C1.CC1CCC(C)CC1.CC1CCCC(C)CCC1.CCC1CCC(CC)C1.CCC1CCC(CC)CC1 |
135,344,744 | CNC(=O)Nc1cc2cc(Cl)nc(Cl)c2cn1 |
164,743,045 | Oc1ccccc1-c1cccc(-c2cc(Cc3ccccc3)cc(-c3ccccn3)c2)n1.[Pt] |
146,415,583 | FC1C[C@@H](F)C#CC2=C1NCC/C=N\C2 |
56,886,822 | c1ccc(-c2nc3c(c(NCCC45CCCN4CCC5)n2)CCNC3)nc1 |
129,032,391 | CC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)NS(=O)(=O)CCCCl)cc(-c3ccc(N)cc3)c12 |
118,620,174 | CC1(C)Oc2cc(CCCCCCCO[N+](=O)[O-])cc(O)c2[C@@H]2C=C(C(=O)O)CC[C@H]21 |
68,446,228 | COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2[C@H](CCc2ccccc2)NC(=O)O)C(C)C)ccc1OC |
163,532,467 | [H]/N=C(\O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)OCCCC |
156,087,956 | NCc1ccccc1CS(=O)(=O)NCC(O)CO |
12,352,364 | N#CSCC(CCCCCCCCC(=O)O)N=C=S |
18,573,495 | CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C(=O)OCC)c1C |
165,104,428 | Cn1c2ccccc2c2c3oc4ccccc4c3ccc21.Cn1c2ccccc2c2c3sc4ccccc4c3ccc21.Cn1c2ccccc2c2cc3c(cc21)-c1ccccc1C3(C)C.Cn1c2ccccc2c2cc3c(cc21)c1ccccc1n3-c1ccccc1.Cn1c2ccccc2c2ccc3c(c21)C(C)(C)c1ccccc1-3.Cn1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.Cn1c2ccccc2c2ccc3c4ccccc4oc3c21.Cn1c2ccccc2c2ccc3c4ccccc4sc3c21 |
71,730,652 | O=C(NCC1CCNCC1)c1cncc(-c2cccc(F)c2)c1 |
153,448,488 | C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC(C)(C)C)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12 |
23,038,860 | COc1c(OC)c(OC(=O)c2c(C)cccc2C)c2ccc(Cl)cc2c1O |
41,022,223 | C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1 |
123,664,527 | [H]/N=C(\c1ccccc1)N(c1c(Nc2ccccc2)cccc1C(C)(C)C)C(C)c1ccccc1 |
138,747,263 | CCOP(=O)(CC1CCC(=O)S1)OCC |
40,956,070 | CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 |
125,681,602 | Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)c1 |
161,642,492 | CC(C)(C)NC(=S)O[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1.CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@H]2C[C@@H](OC(=S)NC3CCCCC3)CN2)cc1.CC(C)NC(=S)O[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1.CCCCNC(=S)O[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1.CCCCNC(=S)O[C@H]1CN[C@@H](C(c2ccccc... |
123,667,731 | CC1=C(C)N=CC=C=N1 |
30,382,058 | CC(C)CC[C@H](C)NC(=O)c1ccc(NC(=O)C2CC2)cc1 |
160,236,158 | CC(C)OP(=O)(Cc1ccc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)OC(C)C |
22,077,518 | Cn1c(CCC2CCNCC2)nc2cc(CCCCC(=O)O)ccc21 |
46,273,424 | O=C(O)c1cc(-c2ccc(Cl)cc2Cl)c2c(-c3ccc(Br)cc3)[nH]nc2n1 |
24,209,284 | CC(=O)OCCC1CCCCO1 |
124,493,448 | O=c1[nH]cccc1[C@@H]1CCCN1Cc1ccccc1 |
56,669,954 | CCCC[C@H](C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)[C@H](O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc(N)c1C |
68,452,262 | CC(Nc1ncnc2ccc(NC(=O)C=C3CCN(C)CC3)cc12)c1ccccc1 |
117,710,630 | CCCCCCc1ccc(-c2cccc(-c3ccc4cc(C5=CC=CCC5)ccc4n3)c2)cc1 |
137,539,946 | CC[C@H]1CCC[C@H](OC2CCC(N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@H]4C(N=[N+]=[N-])C(O)[C@H]3[C@@H]2CC(=O)O1 |
117,852,388 | COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ncc1C#N |
155,183,243 | CCN(CCN)n1c(CC2CC2)nc2cccc(Cl)c2c1=O |
156,432,040 | Cc1cc(C2(c3ccc(O)c(CC4CCCC(c5cc(C6(c7ccc(O)c(C8CCCCC8)c7)CCCCC6)ccc5O)C4)c3)CCCC2)ccc1O |
125,047,325 | CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C)C(=O)NN |
22,428,603 | COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccc(F)c2)cc1 |
144,873,876 | CC(C)C(C)(C)c1cccc(CN)c1 |
13,281,621 | CCO/C=N/c1c(C#N)cnn1-c1c(Br)cc(C(F)(F)F)cc1Br |
67,125,075 | CC(O)C(Nc1ccccc1)n1c2ccc(C3CC3)cc2c2cc(C3CC3)ccc21 |
143,038,830 | CCCC(F)(F)F.CCNC(=O)C1(C)CCN(C2CCCCC2c2ccccc2)CC1 |
156,364,137 | O=C(Nc1ccc(NC2CCNC2)c2cccnc12)c1ccccc1 |
162,277,578 | C=CC(C)C.C=Cc1ccccc1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC.CC(=O)N1CCCCC1.CC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CN.CN.CN |
162,384,285 | COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CC[C@@H](C(=O)NCC[N+](C)(C)C)[C@H](O)C5)c(C)c4)nccn23)cc1F |
118,573,415 | CC(O)c1cc2ccccn2c1-c1ccc(CN2CCN(C)CC2)cn1 |
156,829,624 | COCC(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)O)cc(OC)c5c4C)n(CC4CC4)c23)CC1 |
125,726,801 | O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccc([N+](=O)[O-])cc1 |
138,598,384 | O=C1c2cc(-c3nnc(C(F)F)o3)cc(F)c2CN1C[C@@H]1CC(F)(F)CN1C(=O)O |
165,373,064 | COc1cc2nccc(Oc3ccc(NC(=O)c4c[nH]c(C5CC5)c(-c5ccc(F)cc5)c4=O)cc3F)c2nc1OC |
19,851,776 | Cc1cc(Br)cnc1CCCNc1ncc(Cc2cccnc2)cc1N |
96,999,175 | O=C([C@H]1CCCN1)N1CCc2cc(F)ccc2C1 |
155,158,983 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)/C=C\C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(C)C(=O)C(C)OC(C)(C)C(C)=O)C(C)(C)C)cc32)c1C |
168,131,507 | C=CC1CCC(COCCOCC2CCC(C=C)CC2)CC1 |
20,456,617 | Cc1cc(Cl)c(C)c([N+](=O)[O-])c1Cl |
153,473,259 | O=C1CN(C2CCC(Cl)CC2F)C(=O)C2(COC2)N1CC1CCC(C(F)(F)F)CC1 |
71,715,598 | NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc5c(c4)C(=O)c4ccccc4-5)nn23)[C@H](O)[C@@H]1O |
2,384,548 | CCOC(=O)c1cc(C(=O)NNC(=O)c2ccc(OC)c(OC)c2)c(C)nc1C |
1,095,534 | Cc1cc2n(n1)[C@@H](c1ccccc1Cl)Nc1ccccc1-2 |
57,785,081 | CC[C@@H]1CC1(N)C(=O)OC |
18,229,947 | O=C(NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)c1cnccn1 |
20,309,801 | CCCCCOc1nnc([N+]2([O-])CN(C)CC2OC(=O)C2CCCO2)s1 |
10,206,019 | [H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3S(=O)(=O)CC)cc2)c1 |
138,539,248 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5nccn56)ccc43)n2)cc1 |
51,595,959 | COc1ccc(OC)c(CN2[C@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)c1 |
155,316,427 | CCN(CC)c1cccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c1 |
160,694,124 | [C-]#[N+]c1ccc(-c2ccc(CN(CCN(CCCC)CCCC)Cc3ccc(CCCCC)cc3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(CNCCN(CCCC)CCCC)cc2)cc1 |
158,017,224 | C[C@H](O)C1=NN=C(c2ncc(F)c([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1 |
100,233,032 | Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)n1C |
18,891,291 | Cc1ccc(SCCNS(=O)(=O)Cc2ccc(Cl)cc2)cc1 |
67,305,257 | CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C(F)C(C)(C)C)cc21 |
20,342,469 | OC(Oc1ccc(Cl)cc1)C1CO1 |
169,052,999 | c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)nc2-n2c3ccccc3c3ccccc32)cc1 |
100,748,949 | CC(C)Sc1nnc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)s1 |
74,246,856 | Nc1nc(-c2ccc(Oc3ccccc3)cc2)c2cn[nH]c2n1 |
42,379,952 | O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 |
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