CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,555,208 | C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1 |
137,368,615 | COc1ccc(Cc2cn(Cc3nc4nc(F)ccc4[nH]3)c(=O)n2CC(F)F)c(Cl)c1 |
160,396,179 | Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2C#N)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1 |
58,009,217 | CN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1 |
161,191,165 | CNc1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(C)cc2c1.COc1ccc(C)cc1/N=N/c1c(C)cc2cc(C)cc(N)c2c1O.Cc1cc(N)c2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(C)cc2c1.Cc1cc(N)c2c(O)c(/N=N/c3ccc4ccccc4c3S(=O)(=O)O)c(C)cc2c1.Cc1cc(S(=O)(=O)O)c2cc(/N=N/c3c(C)cc4cc(C)cc(N)c4c3O)c(S(=O)(=O)O)cc2c1.Cc1cc(S(=O)(=O)O... |
57,934,168 | CCN(C)CCOc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1 |
59,484,123 | Cc1cc(-c2scnc2C#N)c2cccc(OCc3c(Cl)cncc3Cl)c2n1 |
142,722,588 | CC(C)(C)c1ccc(C(=O)Cn2nc(C(=O)O)cc2C(=O)O)cc1 |
125,086,185 | CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 |
126,752,850 | CC(C)N1CCN(Cc2ccn(C)n2)CC1 |
167,477,792 | CCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(C#N)c1 |
15,838,780 | COc1cc(N)c(Cl)cc1Cn1nc(-c2ccc(Cl)c(Cl)c2)oc1=O |
70,620,924 | NCC(=O)N(c1ccc(NC(N)=O)cc1)C1C(=O)N2CC(CSc3nnc(CC(=O)O)o3)(C(=O)O)CS[C@H]12 |
125,447,145 | CCCn1ncnc1[C@H](C)NC(=O)Cc1c(C)noc1C |
158,407,024 | CCOP(C)(=O)OCCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.CCOP(C)(=O)OCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1.CCOP(C)(=O)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21.CCOP(C)(=O)OCCCCOC(O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21.COP1(=O)OCC(COC(=O)c2ccccc2C=O)O1 |
125,517,058 | CN1CCC(CNC(=O)[C@]2(C)CCN(C)C2)(c2ccccc2)CC1 |
92,559,268 | Cc1cc2nc([C@H]3CCCN(Cc4ccc(C)o4)C3)cc(N)n2n1 |
88,415,561 | Cl[As](Cl)Cl.O=C(O)C(O)(c1ccccc1)c1ccccc1 |
597,894 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1 |
125,899,579 | Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1[N+](=O)[O-] |
90,302,061 | CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(Cl)c2)cc1 |
163,811,179 | O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)c1cc2ccccc2[nH]1 |
158,593,855 | CC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CCC1CCCCN1C.CCC1CCCN(C)C1.CCC1CCN(C)CC1 |
163,290,840 | COc1cc2c(cc1Nc1ncc3c(N)cc(N4C(=O)OC[C@@H]4C)cc3n1)CN(C)CC2 |
154,180,569 | CCOP(=O)(OCC)C(CC)OP(=S)(c1ccccc1)c1ccccc1 |
66,586,879 | CC(C)OC(=O)c1cc(O)ccc1O |
141,560,268 | CC1CCC(C(C)C)C(NC(=O)C=CF)C1 |
166,920,019 | NC(=O)c1cc2n(c1)C(=O)CCC2 |
157,531,447 | CC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12.CC(C)(C)CC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12.CC(C)(C)N1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1=O.CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12.CN(C)C(=O)C12C3C4C1C1C2C3C41CNC(=O... |
89,203,339 | CC1ON=C2c3cnncc3OCC21 |
44,236,659 | CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(CCC)c1=O |
44,351,731 | C/C(=N/NC(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1 |
69,937,654 | O=C1c2cccc3c2N(CCN1[C@@H]1CN2CCC1CC2)S(=O)(=O)N3 |
165,345,741 | CCOC(CN)CC(=O)NCCC(N)=O |
122,673,548 | O=C(OCc1ccccc1)N1CC(c2ncco2)=CC(O)C1 |
89,844,807 | C=CC[C@H](NC(=O)[C@@H](C)OC)[C@H](O)CN[C@H]1CC2(CCC2)Oc2c(-c3nccs3)cc(CC(C)C)cc21 |
89,499,715 | CCN1C(=O)c2ccc(-c3ccnn3CC(C)C)cc2C1(F)Cc1ccccc1 |
88,306,114 | CCCC1CCC(C(F)Cc2ccc(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1 |
124,238,367 | CC(C)CN1C[C@@H](c2cn(C)cn2)[C@]2(CCN(Cc3cccnc3)C2=O)C1 |
146,645,100 | Cc1cc(NOC#N)cnc1CCCCC1CCC2C1(C)CCC1C34CCCCC3CCC214 |
42,169,276 | COc1ccc(/C=C/C(=O)N2CCc3c(cnc(C)c3CNS(C)(=O)=O)C2)cc1 |
122,522,516 | Cn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5n[nH]c(F)c5c4)s3)c2)cn1 |
126,379,436 | CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)C(=O)NC2=S)cc1 |
169,206,172 | CC.CC.CC.Cc1ccc2[nH]ccc2n1 |
161,104,092 | Clc1cc(Cl)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2c1.Clc1ccc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc1.Clc1ccc(Cl)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc12 |
117,663,258 | CCOC(=O)c1nn(-c2ccc3c(c2)CCO3)c2c1CCN(c1ccc(C#N)cc1)C2=O |
40,336,388 | O=C(Nc1ccc(N2CCOCC2)nc1)[C@H]1CC(c2cccc(F)c2)=NO1 |
85,437,640 | Cc1cc(O)cc(C=CC(=O)O)c1 |
118,978,849 | CCc1cc(-n2ccnc2)ccc1-c1ccc(C#N)cc1F |
89,051,134 | O=C(O)C(O)c1cccc(C(O)C(=O)O)c1.O=C(O)Cc1ccc(C(=O)O)cc1.O=C(O)Cc1ccc(CC(=O)O)cc1 |
595,377 | COC(=O)C=Cc1ccccc1OC |
157,310,741 | c1ccncc1.c1cnc2ccsc2c1 |
167,290,261 | CC(C)(C)OC(=O)c1ccc(Cl)nc1CC[C@@H]1CC1CO |
167,460,923 | CC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H](n3cc(-c4nc(Cc5ccccc5)cs4)c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1 |
122,156,981 | COCc1csc(NCCc2cccs2)n1 |
162,755,876 | CCCCCCCCCCc1ccc(C(=O)NC2CCNCC2)cc1 |
25,020,314 | O=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)O3)CC1 |
22,170,310 | CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN3CCCCC3)c(OC)cc12 |
70,258,820 | Cc1nnc2sc(C(C)O)c(C)n12 |
153,758,121 | CC(CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C)CO[SiH3] |
157,651,614 | CCCCc1cnc(C)c(I)c1.c1ccc([C@@H]2CCOC3(CCCC3)C2)nc1 |
25,671,016 | O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 |
89,128,034 | C#Cc1cncc2cccc(S(=O)(=O)N3CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]3C)c12 |
167,348,368 | CC(C)(C)OC(=O)N[S+]([O-])c1cnc(C2(C)COC(C)(C)O2)s1 |
6,502,115 | O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)NCCc1ccccc1 |
135,390,420 | NC(=O)c1ccsc1NC(=O)CC(C(=O)O)c1cccc2ccccc12 |
68,565,342 | COC(=O)C1CCCN(C2Cc3ccccc3N2C(=O)O)C1 |
126,246,677 | COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(Oc2ccccc2Cl)cc1 |
2,345,219 | O=C(c1ccccc1)[C@H]1CCC[C@H](Sc2ccccc2[N+](=O)[O-])C1=O |
18,870,979 | CCCCCNC(=O)/C=C\C(=O)O |
142,161,553 | COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(O)OC)c(C)c4)c(=O)n(C)c3s2)c1 |
117,831,828 | CN(C(=O)Cc1ccc2c(c1)S(O)(O)NC2=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1 |
171,077,547 | N#Cc1cc(S)c(OCc2ccccc2)cc1F |
90,205,971 | CCC(F)(F)C(=O)NCCN(C)C |
153,258,764 | CC(C)c1ccc2c(n1)C=NC2 |
137,188,732 | C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Br)c(OC)c(Br)c1 |
70,349,038 | CCCCCC1CCC(c2ccc(CO[C@@H](C(=O)OCC)[C@@H](OCc3ccc(C4CCC(CCCCC)CC4)cc3)C(=O)OCC)cc2)CC1 |
161,909,742 | CCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2c3ccccc3CN2C)CC1.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F |
23,046,415 | CCSc1c[nH]cc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
47,055,843 | CN(CCCc1ccccc1)Cc1nc2ccccc2c(=O)n1CC#N |
145,552,764 | C=CC1c2ccccc2CC1C(C)C |
118,678,293 | NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])s1)N2 |
138,694,253 | O=C1CCC(n2c3ccccc3c3c(Br)ccnc32)C(=O)N1 |
26,200,380 | Cc1cc(C)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 |
121,450,451 | CC1(C)CC(C(=O)C(C)(C)C)C1 |
158,476,336 | FC(Cl)=C(Cl)Br |
146,486,901 | CC[C@H]1NC(=O)N(c2cnc(Oc3ccc(C)c4c3C(C)(C)CO4)cn2)C1=O |
76,307,912 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl |
58,113,188 | C=C(C)C(CC(=O)C(C)(C)Br)OO |
99,950,883 | CCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 |
157,278,551 | Fc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4cccc5oc6ccccc6c45)cc32)cc1.Fc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc32)cc1.Fc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc32)cc1 |
171,074,780 | CC#CC(=O)N1CCC(n2nnc(-c3cc(O[C@H](C)c4ccc(F)cn4)n4c(C#N)cnc4c3)c2C)CC1 |
140,495,733 | Clc1c(-c2ccccc2)ccc(-c2ccc(-c3ccccc3)cc2)c1Cl |
51,476,140 | C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 |
157,509,167 | C.O=C(CO)C1(O)CCCCC1O |
99,620,527 | C[C@H](N[C@@H](C)CO)c1ccc(Br)cc1F |
170,706,957 | COC(OC)C1CCN(c2ccc(C3=C(C4=CC(C)(C)CC(C)(C)C4)CCc4cc(OCc5ccccc5)ccc43)cc2)CC1 |
24,198,214 | O=S(=O)(O)O.[NH-]C(c1ccccc1)C([NH-])c1ccccc1.[Pt+2] |
68,098,176 | CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C2C=C3c4ccccc4C(=O)N3OC21)(c1ccccc1)c1ccccc1 |
152,949,904 | COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)c(Br)c5)c4=O)cc3)c2)cc1OC |
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