CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
92,837,540 | COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1 |
167,479,468 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(O)N3CCN(CCCN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1 |
144,444,243 | Fc1ccc(C#Cc2ccc(C#Cc3ccccc3)c3ncccc23)cc1 |
68,509,912 | CC(C)(Cc1c(C(O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)cnc2n1Cc1ccc(Cl)cc1)C(=O)O |
139,485,971 | COCS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4c[nH]c5ccccc45)CC3)C2)c1 |
166,677,545 | CCOC(=O)C(CC(C)(C)F)NC(c1ccc2c(c1)oc1ccc(N(C)CCOCC=O)cc12)C(F)(F)F |
160,863,829 | O=c1ccc(Cc2ncc3nc(Cc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)c[nH]1 |
156,252,693 | COc1ccc(Cl)c(Cl)c1[C@H]1C[C@@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)O)C1 |
130,380,745 | CNC(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCCO4)CC2)s1 |
253,922 | O=C(CN1CCCCC1)NC(=O)c1ccccc1 |
118,215,258 | COC(F)(COC(F)(CO)C(F)(F)F)C(F)(F)F |
71,010,189 | COc1ccc(C(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)cc1 |
140,321,408 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O |
139,767,595 | CCCCCC[Si](OCC)(OCC)C(C)(C)C(C)C(C)C |
90,773,054 | CC(C)C1=CC2=CCC3CC(C)(C(=O)Nc4ccn(C5COC(CO)O5)c(=O)n4)CCC3(C)C2CC1 |
54,117,377 | COc1ccc(C(=CF)CN)cc1 |
16,188,792 | COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1C |
169,601,674 | C=C(/C=C\CCC)c1ccccc1Nc1ccc(CC)c(-c2ccccc2)c1 |
2,122,010 | O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(Cl)cc1 |
155,124,338 | Cc1cc(C)cc(C(C)c2cc(C)cc(C(C)c3cc(C)cc(C)c3)c2N2C=[N+](c3c(C(C)c4cc(C)cc(C)c4)cc(C)cc3C(C)c3cc(C)cc(C)c3)CC2)c1 |
161,165,774 | [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(C#N)cc1)c1c(c2-c2ccc(C#N)cc2)C(C#N)=C(c2ccc(OC(F)(F)F)cc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)C(C#N)=C(c2ccccc2)/C1=C(/[N+... |
1,182,475 | CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2oc1=O |
17,524,029 | COC(=O)c1cnc(NC(=O)Cc2csc(-c3ccsc3)n2)s1 |
125,503,531 | CCOOCCC1(CCOOCC)CCCCCCCCCCC1 |
6,402,221 | CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(=O)CC)c1ccccc1-2 |
70,865,813 | N#Cc1cnc(N[C@H]2CCCOC2)c2nc(-c3ccc(Cl)cc3)cn12 |
13,073,894 | CC(=O)OC1NC(=O)[C@@H]1C(C)O[Si](C)(C)C(C)(C)C |
17,439,920 | CSc1cccc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1 |
156,058,190 | CCN(CCSC)C1CC(F)C(CNC)C1 |
70,629,791 | C=CCN(CC=C)CCc1nnc2n1-c1ccccc1C(CCCCC)=NC2 |
155,624,248 | C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CO[n+]4ccc(N(O)O)cc4)cc3)c(C)c2C)cc1 |
19,795,335 | COc1ccc(C(C#N)(CC(O)CN(C)CCc2cc(OC)c(OC)cc2C)C(C)C)cc1OC |
72,044,189 | Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc(C(N)=O)s1 |
141,605,223 | C[C@@H]1C[C@@H](C(=O)O)CN(C[C@@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)C1 |
165,168,233 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cccnc6)cc5)cc4)c4ccccc34)n2)cc1 |
158,883,971 | CCC(=O)C(C)C.CCCC |
170,198,138 | O=CNCCOS(=O)(=O)NS(=O)O |
95,139,778 | O=C(Nc1nccs1)[C@H]1CCCN1C(=O)CCc1ccc(F)cc1 |
45,561,407 | Cc1nnsc1C(=O)NCCCN1CCN(c2ccccc2)CC1 |
95,617,009 | Cc1nc(C)c(CCNC(=O)N[C@@H](C)Cc2ccsc2)s1 |
47,008,517 | Cc1cc(C(=O)OCC(=O)NC2CC2)c(C)n1C1CC1 |
100,208,005 | CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 |
89,667,704 | CCCCCCN1CC(C(N)=O)CC1=O |
131,800,378 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C |
137,409,827 | CC[C@H](C)n1nccn1 |
2,279,892 | Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1Cl |
123,743,285 | CCCCCc1ccc(-c2ccc(-c3ccc(OCCO[Si](C)(C)C(C)(C)C)c(CCO)c3)c(CC)c2)cc1 |
11,675,931 | CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)C1CCCCC1)C1CCOCC1 |
156,495,800 | C1CN2COCC[C@@H]2CN1 |
140,024,150 | CN1CCN(C(=O)N2CCN(S(=O)(=O)Nc3ccc(F)c(F)c3Nc3ccc(I)cc3F)CC2)CC1 |
3,694,424 | Nc1ccc(C(c2ccccc2)(c2ccccc2)[N+](=O)[O-])cc1 |
59,466,005 | Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1 |
154,223,463 | Oc1cc2c3c(c1O)-c1ccccc1CC3NC2 |
160,935,282 | Cc1c(C(=O)CCl)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1 |
168,381,385 | c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6C5(c5ccccc5)c5ccccc5)C5CC6CC(C5)CC4C6)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc4cc(-c5ccc6c(c5)C5(c7ccccc7C6(c6ccccc6)c6ccccc6)C6CC7CC(C6)CC5C7)ccc4c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6C5(c5ccccc5)c5ccccc5)C5CC6CC(C5)CC4C6)c... |
66,949,934 | CC(C)CCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCCC(C)C |
125,076,252 | CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
139,813,024 | CCC(C)O[Sn](CC)(OC(C)CC)c1ccccc1CN |
169,284,197 | CCc1[nH]c(-c2ccccc2)cc1N |
145,853,567 | FC(F)(F)C1CC(SC2CCCC(SC3CC(C(F)(F)F)CC(C(F)(F)F)C3)C2)CC(C(F)(F)F)C1 |
97,249,233 | Nc1cccnc1C(=O)O[C@H](C(=O)N1CCCCC1)c1ccccc1 |
5,380,952 | C/C(=N/N)c1ccc(Br)cc1 |
23,590,555 | CCOc1ccc(COC(=O)c2cccc(O)c2[N+](=O)[O-])c(OC)c1 |
98,604,942 | C[C@H](NC(=O)CSc1nnnn1C[C@@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]1C2 |
156,453,383 | C=CC#Cc1ccc(OCCOc2cnc(N)nc2NCCCC)cc1 |
144,658,004 | CC.CC1C[C@@H](C)C2CC(n3c(C[C@@H]4CCCN(CCC(=O)O)C4)nc4ccccc43)CC1N2C1C[C@H]2CCCC[C@@H](C1)C2 |
132,241,119 | CC(=O)OCC1OC(O)C(NC(=O)CN=[N+]=[N-])C(C)C1OC(C)=O |
138,545,501 | CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@](C)(N)OCC=C(C)C |
18,083,933 | CSc1ccccc1NC(=O)C1CC=CCC1 |
159,070,707 | CCOc1ccc2nc(CCl)ccc2c1 |
41,807,430 | CCOc1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C1=O)O[C@H](C)C2 |
4,182,072 | COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2 |
144,960,731 | Nc1ccc(N)cc1.[H]/N=C(\N)c1ccc(C)cc1 |
142,625,177 | CON=C(C(=O)/N=C1\C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(F)c(N5CCC(N)C5)c(F)cc4c3=O)CSC12)c1ccco1 |
153,619,981 | [B]c1c([B])c(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)NC2CCNC2=O)c([B])c([B])c1F |
142,549,776 | CC/C(Cl)=C\C(=C(/C)OC)C(C)Nc1ccc(C(=O)O)cc1CC |
169,598,738 | CCOCc1cnc(NC2(c3ccc(F)cc3)CCC2)nc1 |
169,678,399 | CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC |
45,991,251 | Cc1ccccc1CS(=O)(=O)c1ncc(CN(CC(C)C)C(=O)NC(C)C)n1Cc1ccccc1 |
147,432,483 | C1CCCC(CC2CCCC2)CC1 |
168,809,576 | CCc1c(C(C)(C)C)c(C)nn1C |
6,252,091 | CC(=O)NC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 |
126,001,801 | COCCN1C(=O)/C(=C\c2ccccc2C(F)(F)F)C(C(=O)OC)=C1C |
143,275,124 | CCOP(O)c1cc(C)cc(C)c1 |
159,849,837 | CCCOCCOCCOCCN=[N+]=[N-].CCCOCCOCCOCCOS(C)(=O)=O.CF.[B]=N.[N-]=[N+]=[N-] |
20,586,151 | CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)c1ccccn1)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2 |
10,215,675 | COc1cc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC |
140,132,311 | CC(C)Nc1nc(Nc2ccc3cnn(C)c3c2)nc2[nH]ccc12 |
139,484,889 | CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)c(OC)c2)c(-c2cn(C)c(=O)cc2COC(=O)NC(C)(C)C)c1 |
67,207,465 | CCCCCCCCC(CCCC(=O)O)C(=O)OCc1ccccc1 |
163,920,609 | C1=CC(n2c3ccccc3c3ccccc32)Cc2oc3ccc(-c4ccc5c(c4)sc4c(C6N=C(c7ccccc7)NC(c7ccccc7)=N6)cccc45)cc3c21 |
142,853,783 | CCCCN(C)C(O)C1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C1 |
129,459,293 | COc1ccccc1CNC(=O)CN1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)C1 |
135,903,251 | COc1cc(-c2ccc3nc(N)nc(N4CCNCC4C(=O)Nc4ccc(F)cc4)c3n2)ccc1O |
94,168,321 | CCc1nc(NC(=O)N2CCC[C@@H](C(C)(C)O)C2)nn1C |
134,459,336 | COc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)NC(C(=O)O)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1 |
90,395,237 | COc1ccc(COc2ccc(C(=O)N[C@@H](CCO)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1 |
121,313,765 | COC(=O)[C@@H]1COC[C@@H](NC(=O)[C@H]2CCN(c3ccc4cccc(C)c4n3)CC2(C)C)C1 |
148,756,924 | CC(C)(C)OC(=O)N1CCN2C(=S)N(CC3(C(=O)O)CC3)CC2C1 |
89,796,721 | O[C@@H](NCl)c1cccc(OC2CCCC2)c1 |
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