CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
145,470,498 | COc1ccc2c(c1)C=CC(c1ccc(N)c(F)n1)O2 |
136,189,412 | CC[C@@H](N)CNc1ccnc(-c2cc(-c3ccsc3)ccc2O)n1 |
89,388,937 | CC(C)(C)OC(=O)N1CCO[C@@H](c2ncc3c(Cl)nccn23)C1 |
124,185,893 | C=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)Cl |
66,919,331 | COc1cccc(-c2sc(C3CC3)nc2C(=O)O)c1 |
70,370,850 | CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](CC[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)C1CCCCC1)C(C)C |
93,225,094 | C[C@@H](Cn1cccn1)NCc1cccc2c1OCO2 |
142,415,480 | C=C(C)Nc1ncc(CN2CC(c3cc(C(C)F)nc4ncnn34)C2)s1 |
87,953,788 | N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc(OC3CCOCC3)cc2)CN1 |
135,266,077 | CC(C)Cc1ccc(-c2ccccc2/C(N)=N/N)cc1 |
68,896,564 | CC(C)(C)[C@H](NC(=O)c1nn(CC(=O)N2CCCCC2)c2ccccc12)C(=O)NCCO |
17,372,903 | O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 |
130,255,290 | CNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(Cl)c4)cn3CCN3CCCC3)CC2)c1C(N)=O |
88,701,562 | CCCCCCCCCCC/C=C\C=C(C(=O)C(CS)NC(=O)CN)C(O)=CC=CC(=O)O |
167,366,622 | Cc1cccc(-c2[nH]ncc2-c2ccc3ncc(C(=O)OC4CC(N)C4)cc3c2)n1 |
71,992,900 | CSC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)CCOCC1 |
169,848,643 | CC(C)n1nc(C2CCC3(CC2)OCCO3)cc1C1C2CC(N3CCC4(C3)C[S+]([O-])C4)CC21 |
170,139,928 | OC1CCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cncn23)CC1 |
67,701,976 | c1ccc(-c2nc(-c3ccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc3)nc3ccccc23)cc1 |
139,347,002 | CC[C@H](n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1 |
169,971,503 | Cc1ccc2oc(C3(C)CCN(C4=C(C#N)C(O)N(C)c5c(Br)cccc54)CC3)nc2c1 |
139,623,953 | CCCc1ccc(C(F)(F)C(F)(F)c2ccc(C#Cc3ccc(C)cc3)cc2)cc1 |
125,574,136 | CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1 |
118,185,846 | Cc1cc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)cc1-c1sc(C(=O)NC2CCOCC2)nc1CC1CCCCC1 |
57,271,559 | CCOC(=O)N(C(=O)N1CCc2cc(SC)c(C(F)(F)F)cc21)c1ccccc1 |
20,745,527 | COC(=O)CC(N)c1cc(Cl)cc(Cl)c1O |
89,652,041 | CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCc3cn(CCCOc4ccc(C)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
151,788,066 | COc1cc(F)c([N+](=O)[O-])c(Cl)c1 |
88,894,159 | CC1(C)O[C@@H]2C(COC(=O)C(Cl)Cl)OC(n3cnc4c(N[C@H]5CCC[C@@H]5OC(=O)C(Cl)Cl)nncc43)[C@@H]2O1 |
121,289,408 | CCCCCCC1(c2cc(C)cc(OC)c2)SCCS1 |
67,580,127 | CC(=O)c1c(-c2ccc(Cl)cc2)nn(NS(=O)(=O)c2ccccc2)c1-c1ccc(Cl)cc1 |
144,298,624 | C.CCCN(C)CC |
25,056,601 | CCN(c1ccc(CN(C(=O)c2csc(C)n2)c2ccc(OC)cc2)cc1)C1CC1 |
7,282,228 | O=C1CS[C@H](c2ccco2)N1CCN1CCCCC1 |
21,249,240 | O=C(O)CC(=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl |
18,966,833 | [C-]#[N+]CC(C)(C)OCCC |
1,153,320 | Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccccc3C)n12 |
159,093,991 | C#CC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(C)=O)CC(=O)O)C(C)C)C(N)=O.CC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc1cn(Cc2ccc(/C(=C(\c3ccccc3)c3ccc(Cn4cc(C[C@@H](NC(=O)[C@@H](CC(=O)O)CC(=O)C(NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(... |
20,778,868 | Cc1[nH]cnc1C1CCN(c2sccc2N)CC1 |
69,499,849 | O=C(C1CNN(c2cc(Cl)ccc2Cl)C1)N(Cc1cccc(Cl)c1)C12CC3CC(CC(O)(C3)C1)C2 |
124,868,539 | CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@](C)(CO)C2)CC1 |
161,738,258 | C.C=C.CN1CC1=O |
67,227,356 | COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc2[nH]ccc12 |
88,881,658 | N#C/N=c1\c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12 |
149,748,193 | N#Cc1cnc(N2CCOC(CO)C2)c(C#N)c1C1CC1 |
136,378,414 | O=C1Cn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1 |
163,922,408 | [H]/N=C1\[IH]C(C)C(c2cnccc2C)C=C2C=C(Nc3cc[nH]c(=O)c3)NC=C21 |
88,714,914 | Cc1cccc(C)c1NC(=O)/N=C(\N)N(C)CCOCCc1ccccc1 |
139,774,841 | CCc1cccc(-c2nc(CCOc3ccc(CC4NNC(=O)N4)cc3)co2)c1 |
163,678,255 | Cc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN6C(=O)CC(C(C)(C)C)C6=O)C(C)C)cc4)c4cccc(C)c54)cn3c2)cc1 |
118,131,119 | Nc1ncnc2c1c(-c1ccc3[nH]ncc3c1)nn2Cc1oc(=O)c2ccccc2c1-c1ccccc1 |
152,552,673 | NCCc1cc2c(=O)[nH]c(N)nc2[nH]1 |
13,035,205 | COC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(C)=O |
88,983,170 | COc1nc(/C=C(\C)[C@@H]2C/C=C(/C)CC3NC3[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1 |
70,287,819 | CCOc1ccccc1C1C=CC(C(C)C(=O)O)=CC1(F)OCC |
67,556,564 | CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1.CN(C)C(=O)C(c1ccccc1)c1ccccc1 |
69,984,178 | Cc1cccc(Nc2nc(Sc3ccc(C)s3)n[nH]2)c1 |
153,807,057 | NS(=O)(=O)C1(Cl)C=CC=C(Cl)C1 |
170,967,543 | COCC1CCOCCN1C |
20,625,181 | COc1ccccc1COCCCCCC[N+](C)(C)Cc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 |
143,741,991 | C=C.CC.C[C@@H](CO)Nc1cc(C2(SC3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.[H][H].[H][H] |
168,784,274 | CC1(C)c2ccccc2N(c2ncc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2Cc2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc21 |
169,231,856 | COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1O[C@@H]1CN(C)C[C@H]1F |
156,103,544 | C/C(=C\c1ccc(N)cc1)c1cc(C)cc(N)c1 |
97,820,866 | COC[C@@H](C)C(=O)Nc1cccc(C)c1C(C)=O |
19,895,201 | NCc1cc(=O)c2cccc(O)c2[nH]1 |
160,192,674 | CS(=O)(=O)c1nc(NCCc2ccccc2)c2ncn(C3CCCCO3)c2n1.N#Cc1nc(NCCc2ccccc2)c2ncn(C3CCCCO3)c2n1 |
137,288,467 | [H]/N=C(/C=C\C=C/NC)\N=N\C(C)=N\N=c1/ccccn1C |
156,343,483 | Cc1sc(C2CC2)c2c1CCCC2 |
122,584,502 | CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)cc2)CC1 |
69,487,202 | C1=c2cccnc2=C(N2CCNC(CCc3ccccc3)C2)c2nc(C3CCCC3)sc2N1 |
131,825,537 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC |
154,969,952 | C=C1c2cc(F)ccc2OCCN(C)CCN(C)c2cc(N3CC(O)C3)nc3cc(nn23)C2CCCCN12 |
58,428,886 | O=C(Cc1ccc(N[C@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F |
87,446,545 | CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)F |
23,555,810 | C/C(=N/O)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 |
170,066,214 | CCC(CCCC1COc2c(Cl)c(OC)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c2O1)N(C)C |
169,202,824 | CC(C)(C)OC(=O)N1CCC2(CC1)COc1nc(C(=O)O)ccc12 |
145,823,513 | O=C(Oc1cccc(I)c1)C1(O)C[C@@H](O)C(O)[C@@H](O)C1=O |
121,260,348 | c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc(-c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccccc7)cc6oc54)ccc23)cc1 |
126,057,449 | O=C1OC(c2ccc(F)cc2)=C/C1=C\c1c(OCc2ccccc2)ccc2ccccc12 |
170,553,954 | CN1CCC(N2CCC[C@@H](Nc3nnc(-c4ccc(C(F)(F)F)cc4O)c4cccnc34)C2)CC1 |
3,482,652 | Cc1ccc(-c2nc3cc(NC(=O)c4cccc(COc5ccccc5)c4)ccc3o2)cc1C |
167,519,303 | Cc1ccc(F)c(C(C)C(N[S+]([O-])N2CC3CCCC3C2)c2n[nH]c(=O)o2)c1C |
91,428,051 | Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c(=NC(=O)NC(C)(C)C2CC2)s1 |
933,278 | CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N1 |
139,616,047 | CCCCCCOC(=O)CC(c1ccc(O)cc1)C(F)(F)F |
136,869,630 | COCc1cc(=O)[nH]c([C@@H]2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1 |
53,883,527 | CC(C)CCC1(C(=O)O)CCCC1C |
126,223,821 | COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C(=O)O)cc1 |
95,095,004 | CC[C@@H](C)NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O |
160,804,022 | CC1=CC2=CCC3C(C(F)C[C@]4(C)C(=O)[C@H]5C[C@H]5C34)[C@@]2(C)CC1.CC1C[C@]2(C)C(=O)[C@H]3C[C@H]3C2C2CCC3=CC(=O)CC[C@]3(C)C12.C[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)[C@H]3C[C@H]3C12.C[C@]12CCC(=O)C=C1CCC1C2C(F)C[C@]2(C)C(=O)[C@H]3C[C@H]3C12.C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@]2(C)C(=O)[C@H]3C[C@H]3C12.C[C@]12CCC(=O)C=C1CCC1C2... |
28,721,844 | CC1CCN(Cc2ccc(N)cc2Cl)CC1 |
164,753,971 | COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1cc(F)cc(F)c1 |
1,514,491 | O=C1C(=Cc2cc([N+](=O)[O-])cc(Br)c2O)C(=O)c2ccccc21 |
118,360,362 | CCCCCC1CCCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1 |
156,768,047 | CC(C)(C)c1cc(COc2ccc3cc(-c4cccc5ccccc45)ccc3c2C#CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1 |
166,851,585 | CCC(C)c1c(C)c(F)c(F)c(Cl)c1N |
162,369,234 | CCNC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cccc4ncsc34)NN2)C1 |
129,299,716 | Cc1ccc(C(=O)OC[C@H](Br)C[C@H](F)C=O)cc1 |
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