CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,713,627 | c1ccc(-c2ccc3c(n2)N(c2cccc(N(c4ccccc4)c4ccccc4)c2)c2cccc4c2B3c2cc(N(c3ccccc3)c3ccccc3)cnc2N4c2ccccc2)cc1 |
118,783,328 | CS(=O)(=O)N1CCn2nc(CNC(=O)CCCN3CCCC3)cc2C1 |
149,434,100 | [H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)C(C)Oc1c(C)cc(C)cc1C |
161,209,378 | CN(CCCOC1CC(Cc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)C1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1 |
157,218,917 | c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)n2)cc1 |
95,975,564 | COC(=O)[C@@H](Nc1cc(-c2ccccc2)nc2ncnn12)C(C)(C)C |
145,771,137 | Cc1ccc(N2[CH]N(c3cccc(Oc4cccc(B(c5ccccn5)c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)c4)c3)C=C2)cc1.[Pt] |
25,958,066 | C[C@@]1(c2ccco2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O |
73,111,762 | COC(=O)C(CC(=O)c1ccccc1N)NC(=O)OC(C)(C)C |
21,692,399 | O=C1CC=NCC1 |
143,139,901 | C/C=C\OCCSSSCc1ccccn1 |
89,167,652 | C[C@H]1CCC[C@]2(C)OO[C@@H]3[C@H](OC(=O)[C@H](C)[C@@H]3CC1)O2 |
157,596,657 | Cc1ccccc1-c1ccccc1-c1cc(C(=O)c2cc(-c3ccccc3-c3ccccc3C)cc(-c3ccccc3-c3ccccc3C)c2)cc(-c2ccccc2-c2ccccc2C)c1.O=C(c1cc(-c2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)cc(-c2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)c1)c1cc(-c2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)cc(-c2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)c1.O=C(c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccc(Oc3ccccc3)cc2)c1)c1c... |
166,968,949 | CNc1c(C#N)cncc1C(NC)c1ccc(Oc2ccccc2)cc1 |
2,307,764 | CCOC(=O)Cc1csc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 |
134,594,418 | Cc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2COC2)c1O |
56,982,893 | COc1ccc2sc(C(CC(=O)O)C(=O)S)nc2c1 |
141,787,966 | C1=CC(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)C=CC(OCC2CO2)=C1 |
69,291,985 | Nc1nsc2cc(O)cn12 |
121,399,522 | Cc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(C#N)c4)cnc3N)o2)cc1 |
144,975,928 | [H]/N=C1\CC=C(CCC)c2ccccc21 |
145,056,149 | CC(F)(F)C1CN(C2CCCCC2)CCO1.N#Cc1ccc2ncnc(N)c2c1 |
88,760,419 | CCOc1ccc(C2(C(=O)OCc3ccccc3Oc3ccccc3)CC(F)(F)C2(F)F)cc1 |
158,840,657 | C.C.C.C.CC.CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.CC(C(=O)OCC(F)(F)CN)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.CC(C(=O)OCC(F)(F)CNC(=O)OC(C)(C)C)c1ccc(C[C@H]2CCC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.CC(C(=O)OCC(F)(F)CNC=S)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.COC(=O)C(C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.COC(=O)C(C)c1ccc(C[C... |
155,212,213 | C[C@@H]1C[C@@H](NC(=O)c2nccc(-c3cccc(C#N)c3)n2)CN1C(=O)O |
149,979,106 | CCCCc1nc(C)c(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
160,193,159 | CC(=O)Nc1cc(C(c2ccc(C)c(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.CNc1cc(C(c2ccc(C)c(NC(=O)c3cccc(C(C)=O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.CNc1cc(C(c2ccc(C)c(NC(C)=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O |
91,844,425 | Oc1c(Cl)cc(F)c(Br)c1Cl |
92,728,828 | C[C@H]1Oc2ccccc2N(CC(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)C1=O |
140,939,986 | Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)cc3)n2)cc1 |
147,006,336 | c1ccc(-c2nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5nc(-c6ccccc6)c6ccccc6n5)ccc3-4)nc3ccccc23)cc1 |
138,620,700 | FC(F)(F)N(c1ccccc1)c1ncn[nH]1 |
2,878,609 | O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(N2C(=O)CCC2=O)cc1 |
50,945,928 | Cc1nc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)cc(N2CCOCC2)n1 |
154,967,923 | COC(=O)C(C)Oc1nc(F)c(Cl)c(N)c1Cl |
22,268,920 | CCCSc1nc(N)c2nnn(C3CC(O)C4OC(C)(C)OC43)c2n1 |
57,754,354 | CN(C(=O)OC(C)(C)C)c1nc(N)c(Cl)c2c1ncn2C |
44,414,702 | Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)o2)c1 |
118,335,314 | C#Cc1cccc(Nc2ncnc3cc(OCCOCCN4CCN(C(=O)c5ccc(=O)[nH]c5)CC4)c(OC)cc23)c1 |
1,481,204 | O=C(c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O)N1CCOCC1 |
89,790,815 | CC(NS(=O)O)c1ncc(-c2ccc([C@H]3OC(C)(C)N(C(=O)O)[C@@]3(CF)C(C)(C)C)cc2)cc1Cl |
1,875,076 | COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1ccccc1Cl |
141,648,497 | c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)ccc21 |
3,145,944 | CCOC(=O)C(=C/N=C(\N)Nc1nc2ccccc2o1)C(=O)OCC |
5,275,715 | CCCCNc1cccc2c(-c3ccnc(N4CCN(CCO)CC4)n3)c(-c3ccc(F)cc3)nn12 |
23,318,174 | O=C(Cl)C1(C(F)(F)F)OC(F)(Cl)C(Cl)(Cl)O1 |
146,506,718 | O=P(O)(O)COCC1O[C@@H](n2ccc3c(N[C@@H](CO)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
67,165,549 | CCN(C(=O)[C@@H]1C[C@@H](C)N(C(=O)c2ccc(OC)cc2)c2ccccc21)c1cc(C)on1 |
39,428,065 | CC(=O)NCCc1ccc(C(=O)NC2CCCCC2)cc1 |
164,884,372 | Cc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(OCC(=O)NCCCCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2[nH]1 |
68,158,418 | CC(C)C[C@H]1C(=O)N[C@@H](C2CC2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 |
157,561,861 | CC(C)[N+]1(C)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1 |
118,949,587 | C[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)c1cc(C2CC2)on1 |
164,845,537 | c1ccc(-n2c3ccc4ccc5cccc6c7cc8cccnc8c2c7c3c4c56)nc1 |
87,861,519 | COc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2CCCC2C)cc1F |
136,758,781 | COc1cccc(/C=N\NC(=O)C(O)(c2cccc(C)c2)c2cccc(C)c2)c1O |
141,976,295 | C=CCCC(C)=S |
113,153,633 | CCCCNC(=O)CN(c1ccccc1)S(C)(=O)=O |
33,105,307 | Cc1ccc([C@H](C)NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)cc1C |
18,917,924 | CC(C#N)Oc1ccc2ccccc2c1 |
53,518,306 | Cn1cc(CCNC(=O)Nc2ccccc2SC(F)(F)F)cn1 |
168,078,167 | CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1O2 |
134,328,536 | c1cn2cc(SC3COC3)ccc2n1 |
142,216,945 | C=C(Cc1cc(C)no1)N[C@H](c1ccnc2ccccc12)[C@H]1CC[C@](C)(CC)CN1 |
90,338,696 | C=CCn1c(=O)n(C)c(=O)n(CC(O)COC(=O)C23CC4CC(C2)CC(C(=O)OCC(O)C(C)C)(C4)C3)c1=O |
19,983,876 | CCCCCOc1ccc(C#CC2CCC(C)CC2)c(F)c1F |
167,512,096 | Cc1ccccc1Nc1ncc(CO)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1 |
145,043,619 | [H]/N=C(\C(=O)OC)c1ccccc1NCc1ccc(OC)cc1 |
138,650,531 | CC(Cl)(Cl)C(C(=O)Nc1ccc(Cl)c(C(=O)NCC(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1 |
125,482,729 | FC(F)(F)c1ccc2nnn(-c3ccccc3)c2c1 |
140,963,719 | CCO[C@H]1OC(CO)[C@@H](COC[C@H]2OC(CO)[C@@H](COC[C@H]3OC(COC)[C@@H](O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O |
152,082,999 | ClCc1c(Br)cnn1C1CCOC1 |
58,318,354 | CC(C)(C)CCc1cccc(CS(F)(F)F)c1 |
67,444,384 | Cc1sc2c(c1C)C(c1ccc(NCc3ccc(C#N)cn3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2 |
162,143,638 | CN1C(=O)c2ccc3c4c(C(F)(F)F)cc5c6c(ccc(c7c(C(F)(F)F)cc(c2c37)C1=O)c64)C(=O)N(C)C5=O.Cc1cc2c3c(cc(C(F)(F)F)c4c5c(C(F)(F)F)cc6c7c(cc(C)c(c1c34)c75)C(=O)N(C)C6=O)C(=O)N(C)C2=O.Cc1cc2c3c(cc(C(F)(F)F)c4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(C)C6=O)C(=O)N(C)C2=O |
70,648,620 | CCOC(=O)Cn1c(=O)ccc2ccc(OC)cc21 |
58,500,630 | CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7ccccc67)c(-c6cccc7ccccc67)nc45)s3)cc21 |
126,175,629 | Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)cc1 |
156,021,242 | O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCCN(CCc2ccccc2)C1 |
89,142,713 | CC[Si](CC)(CC)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(=O)c1ccccc1)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |
158,779,310 | CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O |
57,810,218 | COc1cc2c(Oc3ccc(NC(=O)C(=O)N[C@@H]4CCCc5ccccc54)cc3F)ccnc2cc1OCC1CCNCC1 |
156,989,790 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC |
59,314,234 | O=C(NC1(C(=O)O)Cc2ccccc2C1)c1csc2ccccc12 |
170,104,722 | CCC(C)(C)CCCc1ccc(CCCC(C)(C)I)cc1O |
137,408,145 | CC(C)(O)C(=O)c1nc2n(n1)C(c1ccccc1)CC2F |
19,093,957 | CC1Cc2ccsc2C(C)N1CCNC(=O)c1cccs1 |
149,562,991 | NCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2cccc(c2)CC(C(=O)NCCC[C@H](N)C(=O)NCCC[C@H](N)C(=O)NCC(O)CN)NC1=O |
168,920,003 | CC1(C)OB(/C(N)=C\Cc2ccccc2)OC1(C)C |
14,026,952 | C=CCOC(=O)OC(C)Cl |
122,527,336 | CNc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=S)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F |
169,217,470 | C#CC(=O)NCCNc1cnn(-c2cc(C)cc(C(=O)NN[S+]([O-])c3ccccc3F)c2)c1 |
159,300,971 | CCCN1CCCN2CCCN(CCCN(CC)CC2)CC1.CCCN1CCN2CCCN(CC1)CCN(CCC(C)(C)C)CC2.CCCN1CCN2CCCN(CC1)CCN(CCOC=O)CC2.CCCN1CCN2CCCN(CCN(CC)CC2)CC1.CCN1CCN2CCCN(CC1)CCN(CC)CC2.CCN1CCN2CCCN(CC1)CCN(CC)CC2.CCN1CCN2CCCN(CC1)CCN(CCc1ccccc1)CC2.CN1CCCN2CCCN(CCCN(C(C)(C)C)CC2)CC1.CN1CCCN2CCCN(CCCN(Cc3ccccc3)CC2)CC1.CN1CCN2CCCN(CC1)CCN(Cc1cccc... |
90,454,440 | CCc1cc(CNc2cc(OCC(C)[C@H](C)c3ccc(C)cn3)nn(C)c2=O)n(C)n1 |
135,375,821 | CC(C)(c1ccc(OC[C@H](O)CN2CCSCC2)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1 |
169,017,448 | CC(=O)Oc1cccc(C2(OC(=O)c3c(C)cc([S+](c4ccccc4)c4ccccc4)cc3C)CCCC2)c1 |
129,388,613 | O=C(O)[C@](O)(c1ccccc1)C1CCCCCC1 |
58,282,313 | c1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3ncncc3-c3ccccn3)c3cc5ccccc5cc3c(-c3ncncc3-c3ccccn3)c2=4)cc1 |
166,937,823 | CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CC(O)CC5)cc3)c3c(N)ncnn23)CC1 |
90,065,947 | N#COc1ccc(-c2ccc(/C=C/C(=O)OCCCC(=O)Oc3cc(N)ccc3N)cc2)cc1 |
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