CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,324,695 | CC(O)(c1ccc(/C(=N\C#N)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F |
124,138,767 | O=c1c(Cl)nc2ccc(Cl)nc2n1C1(C2CCCC2)CC1 |
141,323,450 | c1ccc(N(c2ccccc2)c2ccc(C3=NCc4ccccc4N3)cc2)cc1 |
124,183,476 | CCCCCc1sc2cc3sc4cc5sc(CCCCC)c(F)c5cc4c3cc2c1F |
137,471,311 | CC[C@@H]([C@H](C)OC(=O)OC(C)OC(=O)CN(C)COP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O |
22,611,959 | CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCC(CC(=O)NCCC(=O)O)C2)CC1 |
100,600,247 | CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
161,414,305 | C.CCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.Cc1ccc(/C=N/CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.Cc1ccc(C2N=C(CC(=O)NCCCN3CCN(C)CC3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C\c1ncc[nH]1)c1nnc(C)n1-2 |
135,244,820 | CCCCCCC1(c2ccc3c(c2)CC3)c2cc(N(C3=CC=CC(C)(C)C=C3)c3ccccc3)ccc2-c2ccc(N(C3=CC=CC(C)(C(C)(C)C)C=C3)c3ccccc3)cc21 |
160,688,372 | CC(C)(C)c1cc(Cl)cc2c1OCCO2.CC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1ccc(F)c2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2occc12.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc2c(c(C(C)(C)C)c1)OCCO2.COc1ccc(C(C)(C)C)nn1.COc1ccc(C)cc1C(C)(C)C.Cc1cc2c(c(C(C)(C)C)c1)OCCO2.[C-]#[N+]c1cc2c(c(C(C)(C)C)c1)OCCO2 |
69,541,193 | O=C(Oc1ccc(CCSc2ncc[nH]2)cc1)N1CCN(c2ccc(Cl)cn2)CC1 |
95,219,831 | CCOC(=O)c1cnn2cc(CN3CCC[C@H](c4ccn[nH]4)C3)cnc12 |
68,186,794 | COC(=O)N(CCCO)c1ccc(-c2ccc(CNCc3ccncc3)cc2)c(F)c1 |
125,011,763 | Cc1nc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)nc(C)c1CC(=O)N1CCCCC1 |
44,383,141 | N[C@@H](CC(=O)O)C(=O)NCC(=O)OC1CCCCC1 |
131,978,890 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCS)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C |
20,968,648 | Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)c(C)c1 |
160,978,985 | CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCOCC1.CC1CN(C(C)(C)C)CCN1C.CC1CN(C)CCN1C(C)(C)C.CN(C)CCN(C)C(C)(C)C.CN(C)CCNC(C)(C)C.CN1CC2CC1CN2C(C)(C)C.CN1CCN(C(C)(C)C)CC1.CN1CCN(CC(C)(C)C)CC1 |
20,284,853 | COC(C)OCOCC(C)CCCC(C)(O)C1(CCC2(CO)OCCO2)CCCSS1 |
136,413,737 | CCCOc1ccc(S(=O)(=O)N(CCO)CCC2CNCCO2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 |
139,321,091 | O=C(O)CCN1CCC2(CC1)COc1cc(C=C=Cc3ccc(F)cc3)ccc12 |
10,125,082 | CCC1(C)CNCC(C)C1N |
69,957,972 | CCC(C#N)CCN1CCC(NC(=O)C(N)CC2CCCCC2)C1 |
92,761,648 | Cc1ccccc1C(=O)NC[C@H]1Cc2cc(Oc3ccccc3)ccc2O1 |
138,528,779 | Cc1cc(O)c(C2OC2CCC(C)C)c(=O)o1 |
170,684,245 | Cc1ccc2c3ccc(F)cc3n3c4cc(C5CCC(C)(C)CC5)cc5cc[n+](C)c(c1c23)c54 |
162,196,411 | C=C(C)C(=O)OCC1CC2C3CC(CO)C(C3)C2C1.C=C(C)C(=O)OCC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OCC1CC2CC1C1CC(CO)CC21 |
161,536,557 | C=CC(C)(O)/C=N/C(C)C.C=CC(C)(O)/C=N/CC.CC(C)/N=C/C(C)(O)[Si](C)(C)C.CC(C)/N=C/C(O)(C(C)C)C(C)C.CC/N=C/C(C)(O)[Si](C)(C)C.CC/N=C/C(C)(O)[Si](CC)(CC)CC.CC/N=C/C(O)(C(C)C)C(C)C.CC/N=C/C(O)(CC)C(C)C.CC/N=C/C(O)(CC)CC.CCC(O)(/C=N/C(C)C)C(C)C.CCC(O)(/C=N/C(C)C)CC.CC[Si](CC)(CC)C(C)(O)/C=N/C(C)C |
160,137,765 | CC(=O)CNc1ccccc1C(=O)NC(C)c1ccccc1 |
160,923,458 | CC(=O)OC(C)C.CC(=O)c1c(C)n[nH]c1C.CC(=O)c1c(C)noc1C.CCC(C)C.CCN(C)C.CCc1nc(C)sc1S(=O)OC.CN(C)P(C)(=O)N(C)C.COC(=O)c1sccc1S(=O)OC.COS(=O)N1CCCC1.COS(=O)N1CCCCC1.COS(=O)c1c(C(F)(F)F)n[nH]c1C.COS(=O)c1c(C(F)(F)F)noc1C.COS(=O)c1c(C)noc1C.COS(=O)c1c(N)noc1C.COS(=O)c1cc(C)ccc1C.COS(=O)c1ccc(Cl)s1.COS(C)=O.COS(C)=O.Cc1n[nH]c(... |
19,936,171 | [N-]=[N+](C(N)=O)C(N)=O |
70,912,341 | C1=CC2c3ccc4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3N(c3ccccc3)C2C=C1 |
59,574,230 | CCC(NC(=O)Cn1ncc(NC23CC4CC(CC2C4)C3)c(Cl)c1=O)c1ccncc1 |
92,681,829 | CCOC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)c(Cl)c1 |
118,125,969 | CC(C)(F)CN1CCC(COc2ccc(C3C=CC=CC3(F)C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)CC1 |
143,531,130 | NS(=O)(=O)c1ccc(CNC(=O)c2ccc(-c3cccc(Cl)c3)nc2)c(Cl)c1 |
164,564,797 | C=C(/C=C(C)\C(=C/C)\C=C(C)\C(C)=C\C)Nc1cccc(C)c1.C=CC(C)C.CC.CC |
935,020 | Cc1nc(S/C(=C/c2ccc3c(c2)OCO3)C(=O)O)n[nH]1 |
95,593,794 | COC[C@@H](C)N/C(N)=N/C[C@H](c1ccccc1OC)N1CCCC1 |
161,344,154 | CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)c(C#N)c2)cc1.CC(C)(C)c1ccc(-c2ccc3cc(C(C)(C)C)ccc3c2)cc1.CC(C)(C)c1ccc(-c2ccc3nc(C(C)(C)C)ccc3c2)cc1.CC(C)(C)c1ccc(-c2ccc3nc(C(C)(C)C)cnc3c2)cc1.CC(C)(C)c1ccc(-c2ccc3nc(C(C)(C)C)ncc3c2)cc1.CC(C)(C)c1ccc2cc3ccc(C(C)(C)C)cc3cc2c1 |
145,674,276 | CC1(CON)CCCCC1 |
56,922,284 | CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 |
67,996,265 | OC1CC=CSC1O |
61,977,749 | COCC(C)CNC(C)C(C)C |
68,938,991 | Cc1c(Br)ccc2c1oc1c(C)c(Br)ccc12 |
90,219,119 | O=C(OCCC(=O)N(CCO)CCO)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1 |
145,056,384 | Cc1cc(C(=O)NC(c2ccc(Cl)c(Cl)c2)c2cc(Br)ccn2)ccc1C#N |
140,839,057 | CC(=O)C1C2CC3CC1CC(NC(=O)Nc1ccccc1)(C3)C2 |
164,802,588 | CC(C)c1ccc2c(c1)c(=O)c1cc(-c3ccc(C(C)(C)C)cc3)cc3c(=O)c4cc5c(=O)c6cc(-c7ccc(C(C)(C)C)cc7)cc7c(=O)c8cc(C(C)(C)C)ccc8n(c5cc4n2c13)c76 |
169,923,673 | c1ccc(-c2nc(-c3ccc(-c4ccccc4)c4ccccc34)nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)c4ccccc34)n2)cc1 |
69,465,507 | CCOC(=O)c1cnc2ccccc2c1NCCCCNC(=O)O |
142,976,895 | C=C/C(=C\C(=C/CC(F)(F)F)CNC(=O)[C@@]1(C/N=C/NN)CC[C@@H](NC2CCOCC2)C1)C(F)(F)F |
85,781,378 | BrC12CCC(C1)c1cc3ccccc3cc12 |
143,417 | C=C(OCCCl)C(C)C |
99,984,475 | CO[C@@H](CCO)C(=O)N1CCCC1 |
124,277,542 | CC[C@@H](C)Nc1nc(NCCC2CCNCC2)cc(C(F)(F)F)n1 |
155,103,679 | COCCOCOc1cc2c(c(F)c1Br)C[C@H](NC(C)c1cccc3ccccc13)CC2 |
141,215,696 | c1ccc2c(c1)Nc1c(cccc1-c1nc(-c3nncc4ccccc34)nc3nc(-c4ncco4)c(-c4cccc5nc6ccccc6nc45)nc13)S2 |
154,129,290 | CCCn1c(N)c(CCC#N)c(=O)[nH]c1=O |
117,777,704 | CN(C)[C@@H]1CN(c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3CC4CCCCC(C4)C3)c2=O)[C@@H]1C(=O)O |
70,470,317 | CCCCCCP(=O)(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)OCOC(=O)C(C)(C)C |
162,512,796 | CCOC(=O)CCCCC1(Cc2ccc3ccccc3n2)Nc2ccccc2C1=O |
136,850,241 | COc1ccc(CN2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)cc1OC |
441,067 | COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)NCC2 |
159,903,218 | N#Cc1cc2sc(NC(=O)N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)c3ccc(C4CCCCC4)cc3)nc2cc1C(F)(F)F.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3cc(SC(F)(F)F)ccc3s2)c2ccc(C3CCCCC3)cc2)cc1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3ccc(Cl)c(Cl)c3s2)c2ccc(C3CCCCC3)cc2)cc1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3ccc(SC(F)(F)F)cc3s2)c2ccc(C3CCCCC3)cc2)cc1 |
129,123,366 | c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12 |
129,232,515 | C=CC(O)OCC1CCC(CO)CC1 |
168,399,752 | CCCCC(CCCc1ccc(CCCC(CCCC)(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)c(CCCC(CCCC)(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)c1)(C(=O)OC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OC1CC(C)(C)N(O)C(C)(C)C1.CCCCC(CCCc1ccc(CCCC(CCCC)(C(=O)OC2CC(C)(C)NC(C)(C)C2)C(=O)OC2CC(C)(C)NC(C)(C)C2)c(CCCC(CCCC)(C(=O... |
70,226,245 | C=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=CN1CCCC1=O |
3,308,587 | N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1nc2ccccc2s1 |
86,274,087 | N#Cc1cncc(-c2cccc(C3(C4CC4)N=C(N)N(C4CCCCC4)C3=O)c2)c1 |
700,324 | CCOC(=O)[C@@H](N)CS[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O |
140,003,766 | COc1cc(-c2nn(C3CCC(O)(CCN)CC3)c3ncnc(N)c23)ccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 |
132,238,822 | CCNC1CCN(CC)CC1F |
28,828,954 | CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O |
117,788,749 | CC1(C)c2ccccc2N(c2ccc(Cl)cc2)c2ccc3cc(C=O)ccc3c21 |
9,829,195 | CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1 |
2,973,403 | O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 |
22,054,362 | CC1=C(C)C(=O)C(Cc2ccc(O)c(C(=O)Nc3cccnc3Cl)c2)=C(C)C1=O |
37,959,619 | COc1cc(Cl)c(C)cc1NC(=O)[C@H]1CCCCN1C(=O)c1cccs1 |
60,089,815 | COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 |
2,242,767 | CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccccc1 |
67,266,660 | N#Cc1c(-c2cc(C(F)(F)F)ccc2Cl)cc(-c2cc(Cl)cc(CO)c2O)[nH]c1=O |
88,173,488 | O=C(O)CC(O)CC(CC(=O)O)C(=O)O |
154,353,999 | COc1ccnc(CS(=O)(=O)c2nc3ccccc3n2OC(F)F)c1OC |
160,426,609 | COc1cc(C(=O)N2CC[C@]3(C=C(C#N)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.COc1cc(C(=O)N2CC[C@]3(C=C(c4nn[nH]n4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.[N-]=[N+]=[N-] |
95,209,560 | CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1ccnc(C)c1)C2 |
141,537,747 | O=C(Cl)NSc1c(F)cccc1C(F)(F)F |
13,657,293 | CCCCCCC(Br)/C=C/CS(=O)(=O)CBr |
59,801,667 | CCCCC(CC)COP(=O)(OCC(CC)CCCC)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C1CC[C@H]2OCCC(=O)Nc1ccc(OC)c(C(N)=O)c1O |
95,851,603 | CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCNC1 |
170,521,364 | Cc1nn(-c2ncccn2)cc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2ccc(Cl)c(F)c2)n1 |
87,962,657 | NCCSCc1ncccc1SC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)C(NO)c3nc(N)sc3Cl)[C@@H]2SC1 |
100,572,092 | O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 |
162,391,976 | CCCNc1nc(Nc2ccc(P(C)(C)=O)cc2OC)nc2[nH]cc(C(F)(F)F)c12 |
125,739,308 | O=[N+]([O-])C(=C1N=CNN1)[N+](=O)[O-] |
10,461,359 | COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 |
146,413,250 | C/C(N)=C/c1cc(Cc2ccc(C)c(CN3C[C@@H]4CCCCN4c4ncccc4[S+]3[O-])c2)n(C)c1N |
7,693,716 | Cc1cccc(C)c1N1CC(=O)N(c2ccc(Cl)cc2)[C@H](c2ccsc2)C1=O |
168,773,641 | C[C@H](Nc1ncc2c(-c3ccn4ncnc4c3)c[nH]c2n1)C(F)(F)F |
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