CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,608,750 | COc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)c(Cl)nc2c1 |
143,194,942 | COC(=O)c1ccc(/C=C(\COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1 |
100,695,507 | C[C@H](CO)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 |
27,566,815 | Cc1cnc(N2C(=O)CS[C@@H]2c2ccccc2F)s1 |
100,675,887 | CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 |
53,378,508 | C=CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccccc1)S(C)(=O)=O |
98,893,991 | Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@H]3C(=O)C(C)(C)C)c(Br)c1 |
167,541,388 | CC(C)(C)OC(=O)NC1CC(O)C1.CC1CC(NC(=O)OC(C)(C)C)C1 |
144,348,476 | CCNC(=O)c1nc2ncnc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2[nH]1 |
16,004,888 | CNc1nccc(-c2nc(C(C)(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1 |
159,144,067 | C/C(=N\CC(C)(C)C)N(C)C.C/N=C(/CC(C)(C)C)N(C)C.C/N=C(\N(C)C)N(C)CC(C)(C)C.CC(=O)N(C)CC(C)(C)C.CN(C)/C(=N\C#N)N(C)CC(C)(C)C.CN(C)C(=O)C(C)(C)C.CN(C)C(=O)N(C)CC(C)(C)C.CN(C)CC(=O)N(C)CC(C)(C)C.CN(C)CC(C)(C)C.CN(CC(=O)N(C)C)CC(C)(C)C.CN(CC(C)(C)C)C(=O)C1=NCCN1C.CN(CC(C)(C)C)C(=O)C1CCCN1C.CN(CC(C)(C)C)C(=O)c1cccn1C.CN(CC(C)... |
51,464,553 | Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3ccc(Cl)cc3)n(C)c2=O)cc1 |
136,246,482 | CCC1(C)CNC(C)(C)CN1Cc1cc(-c2ccc(O)cc2F)nc2n[nH]c(C)c12 |
59,186,868 | CCOc1nc(C)nn1CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 |
118,683,232 | CC1=C(c2cccc(C)c2)CC=N1 |
118,550,733 | CCOc1ccc(C(=O)Nc2ccc(C[C@]34CN[C@H](CO3)C4)cc2)cc1 |
44,038,186 | CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cc(-c4ccco4)on3)c2n1 |
157,348,732 | Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-c5cnc(-c6[c-]c(Oc7[c-]c8c(cc7)c7ccccc7n8-c7cc(C)ccn7)c(N7c8ccccc8N(C)c8ccccc87)cc6)cn5)ccc4N4c5ccccc5N(C)c5ccccc54)ccc3c3ccccc32)c1.Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-c5cnc(-c6[c-]c(Oc7[c-]c8c(cc7)c7ccccc7n8-c7cc(C)ccn7)c(N7c8ccccc8Oc8ccccc87)cc6)cn5)ccc4N4c5ccccc5Oc5ccccc54)ccc3c3ccccc32)c1.[Pd+... |
4,809,994 | N#Cc1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 |
23,577,090 | Cc1ccc(C)c(C23CC4CC(CC(C4)C2)C3)c1 |
89,130,250 | C#CC(=O)c1ccc(Nc2cc(-c3cc(Cl)cc(Cl)c3)nn2-c2ccc(OC(F)(F)F)cc2)cc1 |
163,828,913 | O=C(O)c1ccc(C(=O)O)cc1.O=[N+]([O-])O.O=[N+]([O-])O |
148,549,637 | C=C(C)C(=O)OC(C)(C(C)(C(=O)O)C(C)C)S(=O)(=O)O |
161,098,254 | CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Sc1ccccc1.CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)SC1CCCC1.CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)SC1CCCC1.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc... |
137,458,137 | CC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC3CC4CC5CCC3C(C5)C4)cc2F)[C@@H]1C(=O)O |
126,070,757 | COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1 |
66,777,713 | CCOC(=O)c1nn(-c2ccc(OC)cc2)cc1C |
67,462,530 | CCc1ccc(Cc2sccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
158,145,607 | COCn1nc(C(=O)O)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.COCn1nc(C=O)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.COCn1nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cc2ccccc2Cl)c1C(=O)O.COCn1nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cc2ccccc2Cl)c1C=O |
53,466,793 | CCCCC(=O)c1cc2ccccc2[nH]1 |
20,914,247 | O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1 |
145,977,566 | O=C(O)c1cc(O)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1 |
122,596,535 | CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)NCCSC)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |
156,353,777 | CC(C(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)CSP(=O)(O)SP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[N+](=O)[O-] |
67,681,125 | O=C(O)c1ccccc1OC(=O)c1cccc(Cc2ccccc2)c1OCc1ccccc1 |
135,947,898 | CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 |
22,813,928 | CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
68,847,008 | CCCCOc1ccc(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1 |
143,643,928 | CCCCCC.CC[C@H](C)[C@@H](C)NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(F)cc1.COO.[H][H] |
13,501,133 | COc1ccc([S+]([O-])Cl)c(OC)c1 |
140,061,858 | CCC1COC1COc1ccc(C(=O)O)cc1Cl |
170,132,296 | Cc1ccc(-c2ccc(-c3ccc(P)cc3F)cc2F)cc1 |
163,559,004 | CCCC1(C(C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)CCO)CCCC1 |
21,497,366 | Nc1ccc(F)cc1Cc1ccccc1Cl |
59,170,165 | Cc1ccc(-c2oncc2C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 |
100,290,468 | COc1ccc(C)cc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O |
146,396,492 | Cc1nn(/C2=C/C(N)=N/c3nn(C)c(-c4ccc(F)cc4)c3C/C=C/N2)c(C)c1C1(O)CCC1 |
141,957,988 | Cc1cc(CCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)(C)C)ccc1-c1ccccc1 |
51,960,508 | CCn1c(=O)[nH]c(=O)c2c(C(=O)NCCCCN3C[C@H](C)C[C@@H](C)C3)cc(C(C)C)nc21 |
163,302,017 | CC(C)(C)OC(=O)N1CCC2C(Oc3nc(Cl)cn4nccc34)CC21 |
67,605,027 | COC(=O)c1cc2c3c(C)cc(Cl)cc3n(Cl)c2s1 |
160,640,059 | C=CC(=O)OCCN=C=O.C=CC(=O)OCCN=C=O.CCC(=O)CC.CCC(=O)OC.CN |
66,950,705 | CCOC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1 |
1,583,263 | C/C=C/Cn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1cccs1 |
69,412,077 | CC(=O)N(CC(C)C)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1 |
145,279,062 | COCc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OCCN1CCOCC1 |
138,551,127 | Cc1cc(C(C)(C)C)c(OCCCC2(C)CC(NCOCCOc3c(C(C)(C)C)cc(C)c(CP(c4ccccc4)c4ccccc4)c3C)CC(C)(C)C2)c(C)c1CP(c1ccccc1)c1ccccc1 |
94,058,776 | CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2[nH]1 |
146,189,066 | COCOc1ccccc1C(=CBr)c1ccccc1OCOC |
122,585,134 | CCCCC(CNS(C)(=O)=O)Nc1nc(N)nc2cccnc12 |
22,122,714 | CC(=O)Nc1cc(Br)cn(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1=O |
49,836,835 | CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)OC2=O)cc1 |
57,779,144 | COc1cccc(C(=O)c2cc(Cl)ccc2-n2c(C=O)nc(C)c2C)c1OC |
88,335,457 | COc1c(OC(C)=O)c(C)c2c(c1OC)OC(C)(CO)C2.O=C(OO)c1cccc(Cl)c1 |
163,667,822 | CCCCOc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](N4C=CC(=O)NC4)[C@H](O)[C@@H]3OC)O2)cc1 |
126,707,648 | COC(O[C@H](CCO)C(O)C(O)[C@@H](OC)N(C)OCCN)C(O)C(O[C@]1(C(=O)O)CC(O)C(NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O2)O1)[C@H](CCO)O[C@H](OC)C(NC(C)=O)C(O[C@H](OC)C(O)C(O)[C@@H](O)CCO)[C@@H](O)CCO |
125,035,246 | O=C1C=C(O)[C@@H]2[C@H]1[C@H]1CC[C@H]2C12CC2 |
159,043,742 | CCOC(=O)C1(C#N)CC1.CCOC(=O)C1(CN)CC1 |
167,653,996 | Cc1cc2c(cc1C)N(C(=O)OC(C)(C)C)CC2.Cc1cc2c(cc1C)NCC2.Cc1cc2cc[nH]c2cc1C |
97,151,202 | CCn1cc(C(=O)N2CCCC[C@@H]2CCc2ccc(O)cc2)c(C)n1 |
97,816,630 | CC[C@H](CO)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1 |
142,346,448 | CC.CC.CCSCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc[nH]c23)c1 |
125,064,042 | CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)Oc2ccccc21 |
3,459,530 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc([N+](=O)[O-])cc1 |
67,376,588 | CCC(O)c1cc(C)nn1CC(C)C |
139,518,137 | Cc1nc2ccc(Cl)nc2n1C1CC(CC(C)CC(=O)CCCc2nc3ccc(Cl)nc3n2CC(C)C)C1 |
17,404,777 | CC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 |
141,505,138 | Cc1ccc(C)c([C@@H]2NC[C@@H](O)c3nc4ccc(-c5ccc(C(C)(C)O)cc5)nn4c32)c1 |
155,399,641 | CC1CC2CCCC(C2)C12c1ccccc1-c1ccc(N(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c3cccc4ccccc34)cc12 |
57,952,966 | FC(F)(F)c1nc2cc(-c3ccccc3)c3ccccc3c2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)cc1 |
125,084,218 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1 |
168,845,564 | CCCN1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@@H](c2ccc(F)cc2)C1 |
154,318,848 | OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
145,615,086 | [H]/N=C(\N)N1NC=CS1 |
142,656,059 | CCCc1c(OCCCOc2cc(O)c(B3OC(C)(C)C(C)(C)O3)cc2CC)cccc1Oc1ccccc1C(=O)OC |
18,118,904 | CCN(CC)Cc1ccc(CNC(=O)CCc2nc(-c3ccsc3)no2)cc1 |
146,787,568 | Cc1c(NCc2ccc(Cl)cc2C(=O)O)cccc1-c1cnc(C(N)=O)c2c1-c1ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc1C2 |
100,443,555 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O |
69,470,639 | Cc1ccc(CN2CC3C(CNC(=O)c4cccc(OC(F)(F)F)c4)C3C2)cc1F |
44,574,010 | CC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1 |
73,855,028 | CCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccc(C(=O)O)cc1 |
124,339,337 | Cc1cccc(CCCNC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1 |
99,781,959 | Cc1nc(CN2CCN(C[C@@H]3CCO[C@H](C)C3)CC2)no1 |
140,321,987 | CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C |
118,220,692 | CC(C)(C)OC(=O)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1 |
169,173,484 | CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C(=O)[C@H]2CCCO2)CC12CC2 |
89,013,220 | CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)NC(C)(C)CC(C)(C)N |
75,434,615 | CCc1nnc(NCc2cc(OC)ccc2OC)s1 |
135,154,425 | CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC1(c2ccc(Cl)cc2)CC1 |
163,281,594 | CC1C(=O)N(CC2CCCO2)CC2N(C(=O)c3ccc(OC(F)F)cc3)CCC(=O)N12 |
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