CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
73,672,661 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1 |
88,416,968 | C#CC1(O)C=CC=C1 |
87,259,048 | COC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)[N+]1(C(=O)O)C(C)(C)C |
92,770,753 | COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C(=O)Nc1ccccc1)CC2 |
92,686,636 | CCN(CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1 |
89,280,636 | C=CC[C@H](N)OC=O |
6,464,444 | COc1ccc(NC(=O)NC2CCCCC2C)cc1 |
159,764,730 | CC(C)(C)OC(=O)CC(C(=O)O)C1CCS(=O)(=O)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCS(=O)(=O)CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(O... |
160,002,252 | Cn1c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)nc2ccccc21.Cn1cnc2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc21.c1ccc(-n2c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ocnc5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(... |
142,266,482 | O=C1c2cc(O)c(O)cc2CC1CCCC1CCN(Cc2ccccc2)CC1 |
145,774,933 | CCN(CC)/C(N)=N/C(=S)NCCCc1ccccn1 |
161,928,528 | C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)cc(-n2c3ccccc3c3ccccc32)c1.Cc1cc(C)cc(-n2c3ccccc3c3ccccc32)c1.Cc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)[cH-]c4cc(C)ccc45)cc(-n4c5ccccc5c5ccccc54)c3)cc2)cc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Y].[Y].[Y].[Y].[c-]1ccc(-c2cc[... |
91,825,899 | CCOC(=O)c1cc2cnc(Br)cc2[nH]1 |
100,592,924 | CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1 |
95,118,111 | Cc1ccc(N([C@H](C)C(=O)N2CCC(C)CC2)S(C)(=O)=O)cc1Cl |
69,291,865 | CNS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1 |
168,831,705 | COc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2Cc2ccccc2)c1 |
155,185,234 | CCCCOCCC(CC)N1CNC[C@H](C#CO)C1 |
41,302,484 | CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 |
100,264,634 | CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O |
56,841,664 | CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.CNC[C@H](O)c1ccc(O)c(O)c1 |
3,274,216 | Cc1cc(I)ccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccc(I)cc2C)c1C#N |
88,532,100 | COC[C@H](C)Oc1cc(Oc2ccc(-c3nnc(C)o3)cc2)cc(C(=O)Nc2nc(CCN3CCOCC3=O)cs2)c1 |
105,902 | C=CCc1cc(OC)c(O)cc1C(C)(C)C |
141,523,989 | C=CCOCC1=COC(C)(C)O1 |
19,814,510 | Nc1cc(S(N)(=O)=O)c(S(N)(=O)=O)cc1Cl |
160,421,289 | CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cc2ccccc2cn1.CC(C)c1cc2ccccc2cn1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.c1cc2n(n1)CCNC2.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nc... |
95,216,019 | Cc1ccc(CN(C2CC2)[C@H]2CCCNC2)s1 |
126,003,908 | CCOC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1 |
161,875,338 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c(c5ccccc35)-c3ccc(F)cc3C4(c3ccccc3)c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4c(c5ccccc35)-c3ccc(F)cc3C4(c3ccccc3)c3ccccc3)cc21.Fc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c3ccccc3c1-2.Fc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3ccccc3)c3... |
57,625,789 | CC(C)(c1ccccn1)c1nnc(C2CC2)n1CCc1ccc(Cl)cc1 |
59,225,924 | Cc1cnc(C)n1-c1cccc2ccccc12 |
137,416,129 | Cc1ccc(N(I)c2cccc3c2sc2c(F)cccc23)cc1 |
99,936,918 | Cc1c(Cl)c(C(=O)N2CC[C@@H]2c2cccs2)nn1C |
159,933,932 | C.C.C.C.CC.CC.CC=O.CCC |
142,638,271 | CCCCCCCCCCCCC(C)(OCC)C1(O)OS(=O)(=O)O1 |
170,736,124 | CC(C)(C)OC(=O)N1CCc2cc(NCc3ccncc3)c(-c3ccc(C(F)(F)F)cc3)cc2C1 |
17,637,800 | CSc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCC(C)CC1 |
141,291,068 | Cn1cnc2cc(-c3ccccc3)nc(NC3CC3)c2c1=O |
6,625,998 | COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)cc4)ccc3n2)cc1 |
7,582,835 | C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1 |
66,920,138 | CC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCc2cocn2)C1=O |
145,963,103 | Cc1ccccc1-n1nc(N)c(C(=O)CCc2ccccc2)n1 |
160,601,911 | O[C@H]1Cc2c(Br)cccc2[C@@H]1NCCOCc1ccccc1 |
164,973,390 | COc1ccc(Cl)c(F)c1.COc1ccc(Cl)c(F)c1B(O)O.Cc1cc(-c2c(O)ccc(Cl)c2F)c2scc(C(=O)OC(C)(C)C)c2n1.Cc1cc(Br)c2scc(C(=O)OC(C)(C)C)c2n1.OB(O)c1c(O)ccc(Cl)c1F.Oc1ccc(Cl)c(F)c1 |
100,429,264 | Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N(C)Cc3ccco3)ccc2C)cc1 |
170,402,471 | CCC(CC)C1CC2CCC(=O)C2C1=O |
117,602,842 | O=C1C(=O)N(CCc2cccc(Cl)c2)c2ccccc21 |
60,650,142 | CCOC(=O)c1sc(-c2cn[nH]c2N)nc1C |
19,808,789 | C=Cc1cc2c(c3c4cc(OC)ccc4n(COC)c13)C(=O)N(c1ccccc1)C2=O |
141,723,589 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C |
169,677,841 | Cc1ccc(/C=N/NC(O)c2n[nH]c3c2CCCC3)cc1 |
53,680,625 | COC(=O)c1ccc(CC(=O)NC2CCc3c(Cl)cc(Cl)cc3N2)cc1 |
60,098,606 | CC/C(=C(\F)C=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C |
166,483,239 | CC=O.CCCC(CCC(C)CC)c1cc(N)on1.COc1ccc2[nH]c(C)cc2c1 |
100,657,287 | O[C@H]1C[C@@H](c2cc(F)ccc2F)N(Cc2ccn(C3CCCC3)n2)C1 |
154,075,905 | C[S+](C)c1ccc([S+](C)[O-])cc1 |
28,391,949 | CCN(Cc1cnn(C(C)C)c1)C(=O)c1ccnnc1 |
68,192,336 | CC(=O)NC(C)Cc1ccc(-c2ccc(C(=O)N(C)C3CCCC3)cc2)cc1 |
98,389,552 | COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCN(C)CC3)N2[C@H]1c1ccc(Cl)cc1 |
139,902,631 | CCCCCCCCCCCCCCCOc1cc(C=NOC)cc(OCCCCCCCCOc2cc(C=NOC)cc(OCCCCCCCCCCCCCCC)c2)c1 |
43,052,700 | CN(CCCNC(=O)c1cnc2n(c1=O)CCS2)c1ccccc1 |
161,739,224 | C.C.C.C.C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N2CCC(C(=O)O)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(CC(=O)[C@H](C... |
124,096,839 | c1ccc(C2(c3cccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(ccc6ccc7c8ccccc8oc7c65)c4)c3)c3ccccc3-c3ccccc32)cc1 |
159,764,854 | CCN1CCc2c(sc(CC(=O)c3cccs3)c2-c2nc3ccccc3s2)C1 |
44,481,997 | N#Cc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(-c3ccc(Cl)cc3)nc2)O1 |
21,817,118 | CC(Cl)Cc1nc2ccccc2[nH]1 |
164,084,787 | Cc1cc(S(=O)(=O)N(C(=O)OCc2ccccc2)c2ccon2)cc(N)c1C |
69,923,259 | CNC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1 |
170,292,442 | CC(C)C(C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(OCCN2CCC(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7OCOP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN7C(=O)C=CC7=O)nnc5N)C6)ccn4)C3)CC2)no1 |
70,872,113 | O=S(O)NCCc1cccc(-c2ccc3ncc(N4CCOCC4)nc3c2)c1 |
58,131,044 | CCN(CC)c1ccc2cc(/C=C3\C(=O)NN=C3OC=O)ccc2c1 |
92,918,808 | Cc1cccc(N2C[C@H](C(=O)Cl)CC2=O)c1C |
28,411,114 | Fc1cccc(F)c1-c1cn[nH]c1[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 |
59,839,160 | Oc1ccccc1Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(Oc5ccc(-[n+]6ccc(-c7cc[n+](-c8ccc(Oc9ccccc9O)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1 |
122,560,511 | CSCC(=O)NCCn1cc(C)cn1 |
135,132,463 | CCCC/C(=N\OC(=O)Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1 |
89,964,061 | C[C@@]12C[C@H]3C[C@@](N)(C1)C[C@](O)(C3)O2 |
141,484,647 | CCn1cc(O)c(=O)cc1C=O |
117,813,038 | NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(F)(F)F)n(Cc3cccc(Cl)c3)n2)[C@@H](F)[C@@H]1O |
144,557,276 | CC(=O)c1ccc(-c2cc3sc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)nc3cc2C)cc1 |
9,403,666 | C[C@]1(c2cccc3ccccc23)NC(=O)N(CN2CCCC2)C1=O |
100,554,144 | Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2C)cc1 |
60,112,364 | CCCC[C@]1(CC)CS(=O)(=O)c2ccc(CO)cc2[C@H](c2ccccc2F)[C@@H]1O |
892,488 | COc1ccccc1NC(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C |
56,761,236 | COc1ccc2nnc(CCCC(=O)Nc3ccccc3)n2n1 |
162,286,558 | CC(C)(C)c1ccc(O)c(N2[CH]N(c3ccccc3)c3ccccc32)c1.CN1[CH]N(c2cc(C#N)cc(N3[CH]N(C)C=C3)c2)C=C1.CN1[CH]N(c2cc(C#N)cc(N3[CH]N(C)C=C3)c2)C=C1.CN1[CH]N(c2cc(C#N)cc(N3[CH]N(C)c4ccccc43)c2)c2ccccc21.Cc1cc(N2[CH]N(C)c3ccccc32)cc(N2[CH]N(C)c3ccccc32)c1.Cc1ccc(N2[CH]N(c3cc(C(C)(C)C)ccc3O)C=C2)cc1.Cc1ccc(N2[CH]N(c3cc(C(C)(C)C)ccc3O... |
140,477,886 | COCn1nc(C(N)=O)c2c1CC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2 |
167,054,507 | Cc1ccc(C(=O)NC2=CC(C(F)(F)F)C(CN3CCN(C)CC3)C=C2)cc1C#Cc1cnc2c(Nc3cc4n(n3)CCNC4)cccn12 |
1,093,828 | O=C(NCc1cccs1)c1cc(-c2ccc(Cl)cc2Cl)on1 |
141,993,766 | O=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCP)C1=O |
155,252,595 | COc1ccc(C)cc1S(=O)(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)cnc2OC)C1 |
17,880,382 | Cc1cccc(OCc2ccccc2Cl)c1 |
20,940,478 | O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)c(N2CCCCCC2)s1 |
51,377,532 | BrC1=NN=CC1 |
57,842,649 | CCc1cc(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)O)cc(CC)c1CCOC(=O)Nc1cccc(C#N)c1 |
124,634,808 | O=C(NC[C@@H](O)c1ccc(F)cc1)OCc1ccccc1 |
59,276,736 | Cc1ccc(-c2nc(N)c3cc(CN4CC=CC4)sc3n2)cc1 |
40,538,847 | CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(C)C)CC2=O)cc1 |
153,438,780 | N#Cc1cnc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br |
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