CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
985,309 | Cc1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1 |
51,129,376 | CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCCCC2)cc1 |
68,289,861 | CCOCCOCCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C |
118,907,797 | c1ccc(Nc2ccc(-c3cccc(-c4ccccc4Nc4cccc(-c5ccccc5)c4)c3)cc2-c2ccccc2)cc1 |
168,748,744 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4)n3)cc2)cc1 |
56,989,354 | CN(C)c1nccc(-c2[nH]c(C3(C(N)=O)OCC(C)(C(=O)OCC#N)CO3)nc2-c2ccc(F)cc2)n1 |
53,071,845 | COc1ccc(NC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc1OC |
139,712,673 | N#CC(N)c1cocc1F |
59,502,484 | C(COCC1CO1)OCCOC1CC2CCC1O2 |
157,494,776 | C.CCC[C@@H](O)c1cccc(OC[C@@H]2CCCC[C@@H]2O)c1.CCC[C@@H](O)c1cccc(OC[C@@H]2CCC[C@@H](O)C2)c1.CCC[C@@H](O)c1cccc(OC[C@@H]2CCC[C@H](O)C2)c1.CCC[C@@H](O)c1cccc(OC[C@H]2CCC[C@@H](O)C2)c1.CCC[C@@H](O)c1cccc(OC[C@H]2CCC[C@H](O)C2)c1.NCCNc1cccc(OCC2CCCCC2)c1.[H]/N=C(\C)CC(O)c1cccc(OCC2CCCCC2)c1 |
7,076,169 | O=C1[C@@H]2CC=C(Cl)C[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCN12 |
95,211,835 | COc1ccc2c(c1)C[C@@H](NCc1noc(-c3ccco3)n1)CC2 |
126,067,303 | Cc1cccc(COc2ccccc2/C=N\n2c(-c3ccccc3)n[nH]c2=S)c1 |
145,164,866 | CC(C)COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl |
13,840,870 | CCNC(=O)C=C(C)C |
24,243,219 | Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl |
70,842,713 | CC(C)(C)[Si](C)(C)c1cc(C(N)=O)c(N)s1 |
126,580,513 | CNC(=O)CCCOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)c1 |
151,331,519 | CCCC1COC(C(F)(F)OC2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1 |
69,482,120 | CC(C)(C)c1cn2c(=O)[nH]nc2c(NC(C2CCCCC2)N2CCCCC2)n1 |
170,339,795 | O=C(N[C@H](c1cn2nc(CC3C[C@H](C(F)(F)F)CNC3=O)ccc2n1)[C@@H]1CCCC(F)(F)C1)c1conc1C1CC1 |
89,388,461 | CC(=O)c1cccc(CN2C(=O)CN(C(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Cl)c(N)c3)C(C)C)C2=O)c1 |
131,764,750 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
88,551,822 | C=CCC(/C=C\CC)C/C(C)=C(/C=C\C)C(=C1\C=CCCC1=C)\c1ccc(-c2ccncc2-c2ccccn2)c2ccccc12 |
58,411,486 | CCCCCCCc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1 |
54,078,920 | CON=C(C#N)c1cccc(COc2ccccc2)c1 |
167,402,947 | c1ccc(-c2cccc3c2oc2c4ccccc4c(-c4ccc(N(c5ccccc5)c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)cc32)cc1 |
71,728,053 | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1ccc2nccn2c1 |
105,913,318 | O=[N+]([O-])c1c(Cl)cccc1NCCOCC(F)F |
67,666,928 | CCC1c2ccc(OCc3ccccn3)c(Br)c2C[C@H]2C(=O)N(c3ccccc3)C(=O)N12 |
154,590,226 | c1ccc(-c2cccc(-c3cccc(-c4ccc(-c5cccc6c5oc5c(-c7ccc(-c8cccc(-c9cccc%10ccccc9%10)c8)cc7)cccc56)cc4)c3)c2)cc1 |
136,438,509 | CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(Cc3ccccc3)C(=O)C2n2ccccc2=O)c1 |
142,715,665 | O=C(Nc1nccnc1OCc1ccc(Cl)cc1)NC1CCCCCC1 |
98,482,789 | CN1[C@@]2(c3ccccc3)OC(=O)[C@@]1(c1ccccc1)[C@H]1C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C(=O)[C@@H]12 |
142,801,530 | CCCC1(CCC)C(=O)OCC(C)(C)N1OCC |
125,744,602 | COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C |
35,955,508 | C[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1Cn1cccn1 |
89,652,378 | CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN(C(=O)O)c1ccc(N(C)C(=O)CCN(C)C(=O)OC(C)(C)C)cc1 |
145,321,163 | COS(=O)(=O)c1cc(NC(=O)CCCCC2CCSS2)c2c(O)c(N)c(S(=O)(=O)O)cc2c1.Nc1ccc(N)cc1 |
156,328,602 | CCN(C)Cc1ccc(OC)c2c1C1C=CC(CC(=O)c3ccc(Cl)s3)CC1O2 |
88,875,417 | Cc1ccccc1C(=O)C[N+]12CCC(C1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2 |
125,807,302 | N#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(O)cc1 |
20,808,269 | CC[C@@H]1CC[C@@H]2CC(c3cc(F)c4cc(F)ccc4c3)CCC2C1 |
50,902,268 | COc1cc2c(c(F)c1CC(C)C)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2 |
71,398,135 | COc1ccc(CSCCO)o1 |
134,572,198 | CCOC(=O)CCc1ccc(OCCc2nc(-c3ccc(-c4ccc(C(C)=O)s4)cc3)oc2C)cc1CC |
40,075,712 | C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2 |
19,775,209 | COc1cc(C(=O)n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)n2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |
70,696,120 | CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3c(=O)n2C)c1F |
125,800,474 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(Cl)c1 |
148,501,443 | CC(C)N1CCC(N2CCC(C(N)=O)CC2)CC1 |
76,848,544 | N#Cc1cc(Br)cnc1NC1CCOCC1 |
15,600,482 | CC(C)(C)OC(=O)NC(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C |
98,334,819 | Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)no1 |
130,391,436 | O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCCCc3ccccc3)c(Cl)cc2[nH]1 |
51,467,561 | O=C(NC[C@H](c1ccco1)N1CCCC1)c1cnc2sccn2c1=O |
70,186,747 | COc1ccc(O)c(C2(c3ccccc3O)C=CC=C(c3ccccn3)N2)c1 |
59,254,188 | CCCC(OC(=O)C(C)CC)c1ccccc1 |
12,000,769 | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1 |
121,467,923 | CN(C)CCNc1ccc2c(c1)Sc1cccc(C3=CC(N4CCOCC4)=CC(O)N3)c1S2 |
28,354,460 | CC(C)[C@H](NCc1ccccc1F)C(=O)O |
58,198,833 | O=C(c1ccncc1)N1CCN(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)C(=O)C1 |
155,147,981 | CC(C)CCCNC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21 |
160,142,946 | CNC1(C)CCC(=Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCC(C)(N(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCC(C)(N)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCC(N(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCC(N)CC5)cn4)ncc3F)cc2n... |
163,646,127 | CC1(c2ccccc2)C=CC(c2nc(-c3ccccc3)nc(-c3cccc(Br)c3)n2)=CC1 |
69,082,482 | COc1ccc(CO[C@@H]2[C@H]3N=C(N(CCOCc4ccccc4)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CO)[C@H]2OCc2ccc(OC)cc2)cc1 |
161,150,440 | Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N)ccc1Oc1ccc(N)cc1C(F)(F)F.Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1 |
100,830,449 | CCNC(=O)Cn1cc(COc2ccc(OC)cc2)nn1 |
134,441,470 | C=C(Nc1ccc(Cl)c(N)c1)C1C(c2cc(C)cc(C)c2)C1(C)Cl |
171,093,828 | COCCn1nc(-c2ccccc2)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(C#N)c1 |
100,844,985 | O=C(N[C@H]1CCc2nccn2C1)[C@@H]1CCCCN1Cc1ccncc1 |
155,008,504 | CC(Cc1ccc(-n2ccc(N)nc2=O)cc1)N(C)[C@H]1CC[C@@H](N)C1 |
44,579,431 | CN(CCN1CCCCC1)C(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1 |
147,937,560 | CCCc1ccc2c(c1)cc(C#CCNC(=O)Nc1ccc(C(F)(F)F)cc1)n2CC |
58,441,548 | C=CC(=O)N1CCCC(O)(c2cccc3cc(-c4ccc5ncc6c(c5c4)n(-c4ccc(C(C)(C)C#N)cc4)c(=O)n6C)cnc23)C1 |
71,190,037 | COC(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)c2ccccc21 |
134,167,437 | c1ccc2c(-c3ccc4ccc5ccc(-c6ccc(-c7cnccn7)cc6)nc5c4n3)cccc2c1 |
41,119,157 | N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)cc1 |
166,983,708 | CSC1=NC2=C(Br)C(C)CN(C)C2C=N1 |
112,509,850 | CCC(C)c1ccc(C(=O)CCCO)cc1 |
156,740,345 | Cn1ncc2c(-c3ccc4c(c3)OCCC4NC(=O)O[C@H]3CN4CCC3CC4)cccc21 |
87,717,336 | CCOC(=O)C(C)(O)CC(=O)OC |
160,630,521 | Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ncc(Cl)cn1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl |
68,993,994 | CC(C)C(=O)c1ccc(F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1 |
36,901,268 | CNC(=O)c1cccc(NC(=O)CSCCOc2ccc(C)cc2)c1 |
11,845,685 | CCC(=O)NC(CCCNC(N)=O)C(=O)O |
21,388,326 | N#CCCC(Br)C(=O)O |
121,296,898 | Cc1ccccc1Nc1nc(Nc2cc(C)c(C3CCCNC3)cc2OC(C)C)ncc1Cl |
1,295,719 | COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3OCCc4ccccc43)cc2)cc1OC |
144,352,358 | CCC(=O)OC1[C@@H](OC(O)CC)[C@@H](C(C)OP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(N)ncnc21 |
5,108,441 | COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1 |
58,881,856 | CCNC(=O)Nc1ccc2ncc(-c3ccc(F)c(Cl)c3)nc2n1 |
42,560,932 | COc1ccc(CN(C)C(=O)[C@H](C)Oc2ccc(F)cc2)cc1 |
89,153,388 | Nc1ncnc2c(CCN3CC[C@@H](CS)C3)c[nH]c12 |
161,152,494 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc(-c5ccccc5)c5c(ccc6ccccc65)n4)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc(-c5ccccc5)c5c(ccc6ccccc65)n4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc(-c5ccccc5)c5c(ccc6ccccc65)n4)cc(-c4cccc5oc6ccccc6c45)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc... |
126,380,924 | CC[C@@H](C)Oc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccco3)C2=O)cc1OC |
149,319,293 | CN(C)S(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1 |
66,733,063 | CCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=NOC4(CCC4)C3)cnc21 |
86,721,894 | CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1 |
15,943,927 | Cc1cc(C)c(S(=O)(=O)n2cccn2)c(C)c1 |
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