CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,079,104 | COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)O)c(C)c1.NCC1CCN(c2ccncc2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F |
135,508,618 | O=C(O)[C@H](Cc1ccccc1)/N=C/c1c(O)c2ccccc2oc1=O |
153,160,514 | CCC(C)[C@@H](CNS(C)(=O)=O)CC(=O)[C@@]1(NC(=O)[C@@H](CC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1 |
166,466,907 | CCCN1CCN(CCC2CCN(C)CC2(F)F)CC1 |
20,741,329 | CN(C)CCOC(=O)Nc1cccc(Nc2nccc(-c3nccs3)n2)c1 |
131,212,661 | Nc1c(OC(F)(F)F)ccc(Br)c1O |
124,194,829 | CCCCCOc1ccc([C@]2(C)CC(c3ccc(OC)nc3)=C(C#N)C(=O)N2)cc1 |
126,343,956 | CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCc1ccccc1Cl |
167,277,794 | CC(C)C(S)C1CCOCC1 |
20,738,232 | CC(C)CC(=O)N1CCCC1C#Cc1ccc(C(=O)O)cc1 |
130,317,254 | Cc1c(F)c(C(=O)N[C@H]2COc3ccccc3NC2=O)nn1C1(c2ccccc2)CC1 |
170,787,284 | COc1cccc(CN2CC3(C2)CN(C(=O)Cc2ccc(Cl)cc2)C3)c1 |
162,159,281 | CC(=O)Nc1cn(CC(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc12 |
143,511,324 | CC.CNc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1 |
58,719,804 | Cc1cc(Br)c([N+](=O)[O-])c(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 |
6,346,607 | C/C(=C\C(=O)c1ccc(Br)s1)N(C)C |
5,126,925 | CCCNC(=O)COC(=O)C1=NNC(=O)CC1 |
94,800,265 | C[C@@H](CC(C)(C)c1ccccc1)NC(=O)N1CCC(C(N)=O)CC1 |
53,199,270 | CC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)nc12 |
138,577,691 | C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(N)nc5)CC4)ccc3C2=O)C(=O)N1 |
162,301,399 | CN(C=O)Cc1ccccc1.CN(CC[PH+](c1ccccc1)c1ccccc1)CC[PH+](c1ccccc1)c1ccccc1.CNCc1ccccc1.Cl[RuH+2].O=C=O.[CH]=O.[H][H] |
140,069,851 | CCC(N)(CCS(=O)(=O)O)C(O)c1ccc(Sc2ccc(O)cc2)cc1Cl |
44,201,809 | C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12 |
4,803,273 | CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 |
168,409,257 | c1ccc(-c2c(-c3ccc4oc5ccccc5c4c3)cc(-c3ccc4ccc5cccc6ccc3c4c56)cc2-c2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(-c2c(-c3ccc4oc5ccccc5c4c3)cc(-c3ccc4ccc5cccc6ccc3c4c56)cc2-c2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4c... |
158,203,761 | C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCOC1.C1CCOCC1.C1COC1.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C |
124,112,102 | CS(=O)(=O)c1cccc(C(=O)c2ccc(NCc3cncnc3)nc2)c1 |
98,154,354 | COc1cccc(C(=O)[C@H](C(C)=O)[C@@H]2c3ccccc3Oc3ccc(Cl)cc32)c1 |
19,926,237 | CC(C)(C)OC(=O)CCNC(=O)CC1CCCN1 |
159,576,609 | CC(C)Nc1ccn(-c2cc(OC(C)C)c3ccc(OCCN4CCNCC4)cc3n2)n1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCN(C)C)c(Cl)c3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCN4CCNCC4(C)C)c(Cl)c3n2)cs1.CCCOc1ccc2c(OC(C)C)cc(-n3ccc(NC(C)C)n3)nc2c1.COc1ccc2c(OC(C)C)cc(-c3nc(NC(C)C)sc3C)nc2c1Cl |
87,142,313 | COc1c(C(N)=O)cc(C(C)(C)C)c(-c2c(C(=O)O)n(C)c3c(CN4CCN(C(=O)C(C)N5CCCC5)CC4)cccc23)c1NS(C)(=O)=O |
21,434,899 | C=C1CC(C)(O)CCC2=C(C)CCC12 |
129,081,813 | CN(CCC(C)(C)C)CCC(C)(C)c1ccc2c(c1)COC2 |
169,792,838 | Cc1cc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cn1-c1ccc(N2CCN(C)C(=O)C2)cn1 |
23,348,481 | CCC1(C(=O)O)OC1(CC)C(=O)O |
125,662,994 | O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc([N+](=O)[O-])cc1 |
161,460,535 | C.O=[P+]([O-])OP(=O)(O)O[P+](=O)[O-].[Hg] |
14,633,042 | C=C1C(=O)OC2CC(C)C3(/C=C/C(C)=O)OC3CC12 |
126,257,600 | COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1 |
164,777,234 | Cc1nnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2sc3c(ccc4c5ccc(CC(C)(C)C)cc5sc43)c12.[Pt+2] |
37,227,082 | Cc1ccc(CNC(=O)c2nnc(CN3CCNC(=O)C3)s2)cc1 |
58,316,979 | COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1NCC1CC1 |
22,635,222 | COCC(C)S(=O)(=O)O |
58,696,250 | CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)Cl |
129,200,011 | C#CN1C=CC=CC1c1cccc(-c2cccc(C)c2)c1 |
87,401,244 | Cc1nccc(-c2cccc(S(=O)(=O)Oc3ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc3)c2)n1 |
163,433,395 | NCCCC(CNC(=O)c1ccc2c(c1)NC(=O)CC2)C(=O)NC[C@H]1CCC[C@H]1c1nn[nH]n1 |
21,346,608 | COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cc(F)ccc4F)C[C@@H]3CC(=O)O)c2c1 |
122,192,728 | CSCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O |
143,612,589 | CC1(O)C[N+](C)([O-])C(=O)C1(C)C |
89,765,570 | COc1cc(OC)cc(-c2cnc(Nc3cccc(C(F)(F)F)c3)c3nc(N)nn23)c1 |
23,172,542 | CCCCCN(CCC)c1ccccc1 |
92,407,618 | O=C(CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2)Nc1nccs1 |
162,657,410 | CCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 |
21,330,653 | c1ccc(C23CCCCC2CNCCC3)cc1 |
118,889,909 | CCCC[C@H](O)CCCCCn1ccnc1 |
138,748,635 | Cc1ncnc2c1ccn2[C@@H]1C=C(C(C)CC2C=c3nc(N)c(Cl)cc3=C(F)C2)[C@@](C)(O)[C@H]1O |
157,440,210 | CC1(C)c2ccccc2-n2c3ccncc3c3cc(O[B]O)cc1c32 |
98,097,147 | O=C(OC[C@H]1CO1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@H]1CO1 |
93,508,077 | CN(C)C[C@H]1CCCc2sc(=O)n(C)c21 |
153,574,899 | CC/C=C/C=C\c1ccc(-c2nc(Br)ccc2C(=C/N)/C=N/CCC(C)C)cc1C |
59,055,825 | COc1cccc(Pc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)c1-c1c(C)cccc1Pc1cc(C(C)C)c(N(C)C)c(C(C)C)c1 |
153,293,250 | CC(C)(C)O[C@@](C)(c1ccccc1)C(C)(C)C |
99,757,704 | CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4ccc(C#N)cc4)C3)nn2)n1 |
100,272,582 | CC(C)N1c2ccc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)cc2[C@@H](C)CC1(C)C |
73,039,209 | CN1CCN(c2cccc3[nH]c(CN(CCOCc4ccccc4)C4CCCc5cccnc54)nc23)CC1 |
153,989,139 | CCON1CC(C)=CN1 |
89,674,364 | CCCCOC[C@H]1O[C@H](C(F)(F)C[C@@H](C)C(=O)OCC)[C@H](O)[C@@H](OCCCC)[C@H]1OCCCC |
155,133,976 | CN(c1ccc(N)cc1)c1cc(C(F)(F)F)nn1C |
118,544,338 | CC(C)c1cc(=O)oc2c1c(=O)[nH]c1ccc3oc(=O)ccc3c12 |
168,162,205 | CCOC(=O)/C(CCc1cccs1)=C(/C)C(CC(F)(F)C(=O)N1CCCCC1)C1CC1 |
99,845,820 | CN(C)[C@H](C/N=C(\N)NC1CC1)c1ccco1 |
57,860,733 | CCC(CC)NC(=O)c1sc2c(c1OC)c(=O)n(C)c1ccccc21 |
149,490,288 | Cc1csc(CCC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)n1 |
161,474,795 | CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1C.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](OC(C)=O)[C@@H]1C.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](OC(C)=O)[C@@H]1C.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[... |
117,835,679 | O=C(OCC1CCC(O)CC1)C(C(=O)OCC1CCC2OC2C1)C(C(=O)OCC1CCC2OC2C1)C(=O)OCC1CCC2OC2C1 |
121,413,664 | COCc1cccc2cc(C(=O)NC3C4CCN(CC4)C3(C)C)sc12 |
158,146,474 | O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1=Nc2cc(Cl)c(OCc3c(F)cc(Br)cc3F)nc2C1 |
88,041,051 | Cc1nc(N)c2ncn(CCCCNC(=S)NCCc3ccccc3)c2c1C |
156,582,899 | C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)CC[C@]2(O)O[C@@]4(C(C)(C)O)CC[C@]2(C)[C@]1(C3)O4 |
159,087,710 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.CC1=CC2(CCNCC2)Oc2ccccc21.CCN(CC)C(=O)Cc1ccc(Br)cc1.CS(=O)(=O)c1ccc(Br)cc1.C[n+]1ccccc1C... |
46,833,028 | NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 |
53,057,320 | Cc1noc(-c2c(C)sc(C)c2S(=O)(=O)N2CCc3ccccc3C2)c1C |
14,520,022 | O=C(c1cccc2c(=O)c3ccc(Br)cc3[nH]c12)N1CCCCC1 |
159,799,690 | Br[Pb]Br.[Br-].[Na+] |
169,587,228 | c1ccc(-c2ccc3cccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7ccccc7-c7ccccc7)cc6)cc5)cc4)c3c2)cc1 |
58,845,819 | C#CCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C |
153,591,475 | COc1ccccc1[C@H](Cn1c(=O)oc(=O)c2c(C)c(Br)sc21)OC1CCOCC1 |
125,628,637 | Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1C |
50,749,415 | COc1ccc(C)cc1NC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12 |
69,345,510 | CN(C)CC(OC(N)=O)c1ccc(-c2c[nH]c(=O)c(Cc3ccc(Cl)cc3)c2)cc1 |
98,566,804 | COc1ccccc1/N=N/[C@@H](C#N)C(N)=O |
136,123,245 | CC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc3c(ccn3CCNC(=O)CCCN3C(=O)CCC3=O)c2)c(O)cc1O |
142,521,506 | CNCCCc1cccs1.N#Cc1cccc2c1CCN2 |
156,040,063 | CC(C)(O/N=C(\C(=O)NC1C(=O)N2CC(C(=O)O)(N3CCN(NC(=O)N4CCN(NC(=O)c5ccc(O)c(O)c5Cl)C4=O)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O |
68,736,911 | NCC1=C(CN)CCCCCC1 |
11,755,092 | CC1(C)CCC(C)(C)c2c(CCc3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21 |
16,023,108 | CC(C)c1ccc(N2C(=O)CSC23C(=O)N(C)c2ccccc23)cc1 |
90,652,231 | O=C(N[C@@H]1COCC[C@@H]1OCc1ccccc1)c1cc(F)ccc1O |
88,409,353 | COC[C@@H](C)Oc1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)n1 |
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