CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,914,924 | N=C=O.N=C=O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1 |
155,047,088 | CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCC2)N(C=O)c2cccn2CC)c(F)c1 |
89,270,783 | [B]C(C(=O)OCC(C)COCC(OC)c1ccccc1)C(C)c1ccccc1 |
135,759,062 | O=c1[nH]cnc2c1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
88,070,664 | CCCC(CC(C)CC)(C(=O)NN)C(=O)[C@H](NC(N)=O)[C@H](C/C=C/c1ccccc1)C(=O)NO |
15,382,003 | [H]/N=C(\N)c1ccc(Cn2ccn(Cc3ccc(/C(N)=N/[H])cc3)c2=O)cc1 |
1,415,072 | CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4cccc(Cl)c4)CC3)C(=O)c3ccccc3C2=O)cc1 |
135,543,497 | COC(=O)c1ccc2c(=O)[nH]c(CN(C)Cc3ccccc3OC)nc2c1 |
166,925,598 | CC(=O)NC[C@H]1CN(c2ccc(N3C4CC[C@@H]3CSC4)c(F)c2)C(=O)O1 |
134,170,547 | CCc1cc2c(C(N)=O)cccc2n1-c1ncc(C)c(NCc2ccccc2)n1 |
90,965,886 | CNC(C)C(=O)Nc1ccc(COC)cc1 |
89,145,745 | O=C(Nc1ncc(CCNc2ncnc3c2SCC3)s1)Nc1ccccc1Nc1ccccc1 |
146,421,519 | CCCCC(c1ccc(C(F)(F)F)c(C(=O)OC(C)C)c1)N1C(=O)[C@@](CCC(C)C)(c2ccc(F)cc2)N=C1NC(=O)OC(C)(C)C |
157,042,889 | N#Cc1ccc2nccc(Nc3cncc(-c4nc5ccc(Nc6ccncc6)cc5[nH]4)c3)c2c1 |
25,670,868 | CCOc1cc2c(cc1NC(=O)[C@H]1CC=CCC1)O[C@@H](C)C2 |
5,289,849 | Cc1ccc2c(c1)C(C)(C)C1(/C=C/c3ccc(N(C)C)cc3)NC(=O)CCN21 |
124,750,038 | CCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O |
59,587,948 | Cc1nnn2c1COC1CN(Cc3ccccc3)C[C@H]12 |
142,744,518 | C=C1CC2C(O)N(C(=O)OC[C@@H](C)SSc3ccc([N+](=O)[O-])cn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4CN5)c(OC)cc3C(=O)N2C1 |
93,509,619 | Cc1nc2c(nc1CO)CC[C@@H]2C |
9,659,586 | COc1ccc(/C=N/O)cc1O |
90,461,051 | O=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2 |
149,038,188 | C#CC1CC(C)C(C)C1C |
51,411,943 | CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 |
70,532,573 | COC(=O)c1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n1C |
40,774,052 | CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21 |
29,095,586 | COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)cc1 |
57,807,566 | CCN(CC)C(=O)COC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1 |
5,046,101 | O=C(Nc1ncc(-c2ccc(Br)cc2)s1)c1sc2ccccc2c1Cl |
155,153,291 | C/C=C(C(\C)=N/N)/C(C)C |
88,181,535 | CCN(CCN1CCN(Cc2cccc3ccccc23)C1=C(C#N)C#N)Cc1ccc(C=O)cc1 |
12,660,562 | N#CC(C#N)=C(Cl)C(F)(F)C(F)(F)C(F)(F)F |
134,537,408 | CCn1c(=O)cc(C(C)C)c2cc(N(C)C(=O)c3ccc(Cl)cc3NCCO)ccc21 |
21,246,671 | CCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1F |
90,397,171 | C=C(/C=C/C=C1/N(CC)c2ccc(S(=O)(=O)O)cc2C1(C)CCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C |
169,678,982 | O=C1CC[C@H](CNc2ccc(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)cc2)C(=O)N1 |
23,943,507 | O=C(COC(=O)c1ccnc(Cl)c1)Nc1ccc(Cl)cc1 |
66,995,138 | CCc1cccc(CC)c1-c1cc(CN(CC)CCOC)c(COc2cc(C(C)C)ccc2C)c(C)n1 |
2,616,813 | Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 |
87,492,171 | CCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)c1.O=S(=O)([O-])c1ccc(F)cc1 |
161,589,858 | c1ccc(-n2c3ccccc3c3ccn4c5ccccc5nc4c32)cc1 |
117,722,969 | c1ccc(-c2cccc(N(c3ccc(-c4ccccc4-c4ccc(N(c5cccc(-c6ccccc6)c5)c5cc6ccc7cccc8ccc(c5)c6c78)cc4)cc3)c3cc4ccc5cccc6ccc(c3)c4c56)c2)cc1 |
92,954,278 | O=C(COc1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 |
46,383,638 | COc1ccc(NC(=O)CSc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc1 |
158,453,042 | CB(O)C1=CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)CNC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CB(O)[C@@H]1CCCN1C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F |
155,255,328 | O=C(NC1(COC(F)F)CC1)c1onc2c1CN(C(=O)c1cc3c(F)c(F)ccc3[nH]1)CC2 |
11,073,619 | CCO/C=C(\F)C(=O)Cl |
86,611,403 | CCCCC1(OC)c2cc(C=O)ccc2-c2ccc(C=O)cc2C1(CCCC)OC |
95,348,954 | O=C1CCCN1CCCN1CCO[C@H](Cn2cncn2)C1 |
70,728,035 | O=C1CC2(CCN(C(=O)c3ccon3)CC2)CN1Cc1ccc(F)c(F)c1 |
88,924,467 | CNC(=O)CCCc1ccc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3F)C(=O)C2(C)C)cc1 |
92,488,312 | Cc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccccc1 |
169,903,669 | FC(F)(F)c1cc(N(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 |
156,203,550 | c1ccc2cc(-c3nc(-c4cc5c6ccc(-n7c8ccccc8c8ccccc87)cc6oc5c5ccccc45)nc4c3oc3ccccc34)ccc2c1 |
44,015,652 | COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 |
57,905,149 | CC(=O)N[C@@H]1CCN(C(=O)C(=O)NC23CCC(CC2)Cn2c3nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1 |
163,707,678 | CC(C)C(C)N(c1ccc2c(c1)CC2)[C@@H]1CCC1C |
159,202,446 | N#Cc1ncc(Br)cc1F.N#Cc1ncc(Br)cc1[N+](=O)[O-] |
53,644,456 | NC(=O)C1CCCN(O)C1C(N)=O |
51,087,394 | Cc1cc(C(=O)Nc2ccc(-n3ccnc3C)nc2)on1 |
70,488,488 | OCC1(C2=CCCC2)CC=CO1 |
167,070,567 | O=S(=O)(c1ccccc1)n1cc(CN(CCCCN(C2CCCCC2)C2CCCCC2)Cc2cccnc2F)c2ccccc21 |
70,280,845 | CN1C(=O)c2c(c3c4ccccc4n(C)c3c3[nH]c4ccccc4c23)C1=O |
71,155,878 | Cn1cc(-c2cnc3n[nH]nc3n2)cn1 |
58,392,173 | CSCc1cc(F)ccc1[N+](=O)[O-] |
97,134,271 | Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NC[C@@H]1Cc2ccccc2CN1C |
25,533,984 | Cc1ccc(CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 |
57,780,389 | CC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)cn1-c1ncccc1[N+](=O)[O-] |
143,262,862 | [H]/N=C/C(Oc1ccc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)=C(\N)CN |
25,481,751 | COc1cc(OC)c(N2C[C@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)cc1Cl |
95,786,967 | CN(C)CC1CCN(c2ccc(NC(=O)[C@H]3CC34CCCC4)cc2)CC1 |
155,398 | CCC12OCC(C(C)(C)C)(CO1)CO2 |
160,009,967 | CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(CC(C)(C)O)c2cn1.CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(CCO)c2cn1.CC(C)(O)Cn1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ncc21.CC(C)n1cc(-c2cn[nH]c2)c2cc(C#CC(C)(C)O)ncc21.OCCn1cc(-c2cn[nH]c2)c2cc(C#CC3(O)CCCC3)ncc21 |
97,813,899 | CC(=O)N[C@@H]1CCCN(c2nnc(Cc3ccccc3)s2)C1 |
68,578,044 | CCCCOC(=O)NC(CSC[Si](C)(C)CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC)C(=O)OC |
45,791,836 | O=C1C2CCCCC1CN(Cc1ccccc1)C2 |
169,114,002 | CC1CCC(c2ccnn2C(C)C)N(C(=O)C(=O)Nc2cnc(N)c3cnn(C4CCCCO4)c23)C1 |
140,489,135 | Cc1cccc2cc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(Cl)nc12 |
141,785,394 | Cc1cc2c(cc1O)[C@H]1CCC[C@@H]1N(C)CC2 |
40,742,576 | CC[C@H](Oc1ccccc1F)C(=O)N1CC(=O)Nc2ccccc21 |
155,038,131 | Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2ccc(CN3CCCC3)cc2Cl)c1C |
132,022,101 | Cn1nnnc1-n1c(OCc2cccc(NC(=O)COCc3ccccc3)n2)nc2ccccc21 |
741,629 | N#Cc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(N)=O)cc1 |
5,436,127 | CCOc1ccccc1C(=O)N/N=C\c1cccc(Oc2ccccc2)c1 |
71,453,308 | COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c([N+](=O)[O-])cc1OC |
167,252,465 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5c6ccc(-c7ccccc7)c(-c7ccccc7)c6oc5c5ccccc45)cc3)cc21 |
159,841,181 | Cc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2O)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1.O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2O)c1 |
41,166,961 | CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1 |
139,492,236 | COc1cc(-c2ccccc2)c2c(c1)C1(C)CCCCCC(C2)C1O |
168,411,223 | CC(C)(C)c1c(-c2ccccc2)cccc1-c1ccccc1.CC(C)(C)c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.CC(C)(C)c1cc2c3ccccc3n3c4ccccc4c(c1)c23.CC(C)(C)c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC(C)(C)c1ccc2c3c1Oc1ccccc1B3c1ccccc1O2.Cc1ccc(-c2cccc(-c3ccccc3)c2C(C)(C)C)cc1 |
138,487,948 | CC1C(=O)Nc2ncnc(N3CCC(c4nc(-c5ncco5)ccc4NCCN4CCCC4)CC3)c21 |
149,819,911 | Cc1cc(-c2cc(C(F)F)c(OC[C@@H](C)CC(C)C)cn2)ncn1 |
118,787,907 | COc1ccc(C(=O)NC[C@@H](O)c2ccccc2)c(OCCN)c1 |
45,168,286 | Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NCc1cccc2ccccc12 |
139,460,942 | COc1cc2c(OCC[C@H]3NC(=O)[C@H](F)[C@H]3C3CC3)nccc2cc1C(N)=O |
129,618,124 | O=C(CN1CCCC1)NC[C@H](c1ccccc1)N1CCCCCC1 |
138,463,554 | CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1 |
59,494,115 | CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2c[nH]c3ccccc23)C2CC2)C1 |
90,298,507 | Cc1noc(-c2ccc(-c3ccc(Oc4c(F)cccc4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 |
45,789,565 | CCN1/C(=C\C=C\c2n(CCOC(C)=O)c3cc(C#N)ccc3[n+]2CC)N(CCOC(C)=O)c2cc(C#N)ccc21 |
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