id large_stringlengths 1 16 | SMILES large_stringlengths 1 814 |
|---|---|
162352915 | CCC(Cl)c1ccc(C(F)(F)F)c(F)c1 |
6278700 | CCN1CCC[C@H]1C[NH+]=C(O)c1cccc([N+](=O)[O-])c1C |
138128518 | C#CCOc1ccccc1OC(=O)CCC(=O)c1ccc(C)s1 |
145650448 | OC[C@@H](O)COc1cc(N=C(O)N2c3nc(-c4cccc(C(F)(F)F)c4)ncc3N3CCC[C@H]2C3)ncn1 |
108365283 | Cc1noc(C)c1CCC(O)=N[C@H]1CCCc2c1[nH]c1ccccc21 |
139559160 | CCC=CCCSC(C)C(O)=NC(C)(C)C |
57813761 | CCC(=C(C#N)C(=O)O)c1ccc(O)cc1 |
MCULE-5748966149 | COc1ncc(-c2cnn(C)c2)cc1C(=O)N1CCCC2CCCCC21 |
196280729 | CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC |
162353227 | CCCC(Cl)c1cccc2c1OCCC2 |
MCULE-6584248969 | COc1cc(F)c(-c2cccc3c2CCN(C(=O)c2ccc(OC)c(F)c2)C3)c(F)c1 |
82477096 | CON1CCN(C(=O)c2ccc(N3CCOC(C(O)C(=O)Nc4ccc(C(=N)N)cc4)C3=O)cc2)CC1 |
170194979 | N#Cc1cccc(P2(=O)c3cc(C#N)ccc3N3c4ccc(C#N)cc4P(=O)(c4cccc(C#N)c4)c4cc(C#N)cc2c43)c1 |
MCULE-2281155330 | COc1ccc(-c2cc(N=C(O)c3cc(F)cc(F)c3)c(=O)n(C)c2)c(OC)c1 |
110103975 | C#CCN(Cc1ccccc1Cl)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 |
46882733 | CCOC(=O)c1cc([N+](=O)[O-])sc1N=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1 |
174012402 | N=C(N)NCCC[C@H](N)C(O)=NC(=O)C(c1ccccc1)c1ccccc1 |
141053441 | COC(=O)c1cccc(NC(O)=NCC2(O)CCCCCC2)c1 |
65868315 | COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)c1OC |
121170712 | COc1cc(N=C(O)NC(C)(C)c2ncc(C)s2)ncn1 |
43827805 | CCn1c(SCc2nc3cc(Cl)ccc3n2C)nnc1N1CCOCC1 |
49440479 | CCCCCCCCCc1c(O)ccc(CC(C)C)c1CC(C)C |
120895600 | N#CC1(C(N)c2ccc(F)cc2F)COC1 |
92638630 | C#CCCCC(=O)c1ccc2c(c1)OCCO2 |
29801767 | CC(C)(C)c1ccc(C2=C(C(=O)O)CCCn3cccc32)cc1 |
162651865 | OCc1c(F)sc2cc(O)ccc12 |
91554835 | C=CCCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C |
175502212 | Fc1cccc(OCc2cnc(S)[nH]2)c1F |
170832779 | C=CN(CC)/N=C\Cc1ccc(CN2Cc3ncccc3C2=O)c(F)c1 |
152035281 | C[C@H](Sc1nnc(-c2cccnc2)n1C)C1CCOCC1 |
174098298 | [B+]=C1[C-]=CC=NC1Oc1ccc(C(F)(F)F)cc1 |
MCULE-2801994875 | CC(c1ccccc1)N1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1cccc([N+](=O)[O-])c1 |
MCULE-6113909933 | CCn1nccc1-c1ccc(C(O)=Nc2cccc(C(C)=O)c2)cc1OC |
87060330 | CN(CC1CC1)C(=O)c1cc(N)cc(F)c1 |
133375711 | Cc1cc(C)c2c(c1)CN(C(=O)Cn1ccc(=O)c3ccccc31)CC2 |
88985509 | Cn1c(CCN)cc2c1CCC2 |
134436820 | CC(C)N1C(=O)CC(N=C(O)C(C)N2C(C)CCC2C)C1=O |
94798401 | CCOC(C)CNc1ccc(C(=O)O)cc1C |
80616077 | CC=CC(C(O)=NC(C)(C)C)N(C(=O)c1cccc(O)c1O)c1cccc(Cl)c1 |
102125455 | COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C(S)N2C(C)C)cc1 |
165525522 | OC1CN(c2ncc(Cl)c(N3CC(O)C3)n2)C1 |
5008145 | CCOc1ccccc1S(=O)(=O)NCCc1cccc(OC(F)(F)F)c1 |
1780790 | O=C(OC[C@H]1CCCCO1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O |
171679822 | Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccccc1O2 |
192099865 | CCc1cccc(Oc2ccc(C(=O)CC3CC(C)(C)NC(C)(C)C3)cc2C)c1C#N |
75446945 | NC1(F)CCCCC1=C1CC1 |
86191348 | CCc1cc(CN2CCCC(Br)C2)n(CC)n1 |
172931625 | INC(CCCCc1cccs1)c1ccccc1 |
154384666 | Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cc3)sc2c1 |
157067575 | N=C(O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)C1 |
60536846 | C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(F)cc2)nc1C |
MCULE-9055291040 | C=CCSc1nnc(COc2ccccc2)n1N=Cc1c(OC)ccc2ccccc12 |
MCULE-1452785850 | Cc1c(C(=O)N2CCCC(C(=O)N3CCN(c4ncccn4)CC3)C2)cccc1[N+](=O)[O-] |
MCULE-4898191310 | Cc1cc(F)c(-c2cnc(C#N)nc2)cc1NC(=O)c1scnc1C |
45712478 | CC(N)CCc1nc(C2CCCC2)n[nH]1 |
MCULE-6174554352 | N#Cc1ccc(F)c(-c2cccc(CN=C(O)CCc3ccccc3)c2)c1 |
MCULE-3249156790 | Cn1ccc2cc(-c3ccc(=NC(=O)c4cncc(F)c4)[nH]n3)ccc21 |
104226504 | COc1ccc(CC[C@@]2(C)N=C(O)N(Cc3nnc(-c4ccc(Br)cc4)o3)C2=O)cc1 |
164468276 | COC(=O)[C@H](CCCC#N)N=C(O)OCc1ccccc1 |
MCULE-6896410549 | COc1ccc(-c2ccc(N=C(O)c3cc(F)cc(C#N)c3)nc2)c(OC)c1 |
MCULE-6388484342 | COc1cc(OC)c(-c2c(OC)cc(C(O)=Nc3nnc(C)o3)cc2OC)c(OC)c1 |
159232117 | CCOc1cc(CC#N)c(OC(F)F)cc1C#N |
62656546 | O=S(=O)(NCc1cccc(O)c1)c1cccc(Cl)c1 |
172576502 | CCCCCCCC(O)CC(=O)C(C(=O)O)(C(O)CCCCCCC)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
184836740 | C=CCC[C@@H]1C2=C(C(=C)C)N=CNC2=NC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N1Cc1ccccc1 |
137813697 | COC[C@H](O)Cn1nc(C(C)(C)C)ccc1=O |
174650547 | CCCNC.CCNC1CC=CCc2nc(CN(C)[C@H]3CCCc4cccnc43)c(CN3CCCC3)n21 |
89908622 | Cc1ccc(C)c(N=C(O)C(Cc2ccco2)c2ccc(F)cc2)c1 |
56894779 | CC(C(O)=NCc1ccc(F)cc1C(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O |
149656816 | CO/N=C(\C)Oc1ccccc1 |
132228201 | COc1ccc(CC(C)C(O)=NCCN2CCc3ccccc3C2)cc1 |
75733510 | CCOc1cccn2c(C(O)=N[C@H]3CCCN(S(=O)(=O)N(C)C)C3)c(C)nc12 |
23988944 | Cc1nc2ncnn2c(C)c1CCC(O)=NC(C)c1ccccc1 |
13469318 | CCN1C(=O)Cc2cc(NC(=O)CCc3c(C)noc3C)ccc21 |
163606717 | CC[C@H](C)C([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCN=C(O)OCc2ccc(NC(=O)[C@H](CCCNC(=N)O)N=C(O)[C@@H](N=C(O)CCCCCN3C(=O)CC(SCC4(CC(=O)O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(O)=N[C@@H](C)C(=O)c1ccc(F)cc1)OC)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C)C(C)C |
195200772 | Cc1ncc2c(n1)C1(CCCN(C(=O)c3ccnc4c3nc(C)n4C)C1)CC2 |
MCULE-4845227491 | CN(C)C(=O)c1cn(-c2c(F)cncc2F)nc1C1CCCCC1 |
34397736 | CCOC(=O)c1cc(C(=O)OCC)c2ccc(N3CC(C)=C(C)CS3=O)ccc1-2 |
45124151 | Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1 |
141434856 | COc1ccc(OS(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1OC |
17731015 | CCC(=O)N1CCCC[C@H]1C(O)=N[C@H](C)c1cccc(S(=O)(=O)NC)c1 |
43807720 | CCCC(C)C(CN)N(C)C(C)COC |
58560419 | CCc1ccc(N(C(=O)CCN=C(O)Nc2ccccc2)c2nc3ccccc3s2)cc1 |
14638254 | Cc1c(C(=N)O)cnn1-c1ccccc1F |
137929174 | Cc1ccc(C(O)=NCCC(=O)N2CCC3(O)CCCCC3C2)c(O)c1 |
191408261 | C[C@H]1C(c2ccccc2)[C@]1(N)C(=O)OC(C)(C)C.C[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)on2)s1)C(=O)OC(C)(C)C |
122174429 | COc1cccc(F)c1NC(=O)c1ccc(-c2ncn(C)n2)cc1 |
15438922 | Nn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CC1 |
112200650 | CCOC(=O)C(NCCN1CCCCC1)c1ccccc1 |
119575557 | COc1ccc(C)cc1Nc1cnnc(N=c2cc(C)o[nH]2)n1 |
2154017 | O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1ccc(C(F)(F)F)cc1 |
170885178 | CCOC(=O)C(N)Cc1c(Cl)cc(OC)c(O)c1Cl |
146999221 | COCC(O)=N[C@H](C(O)=Nc1cc(CN)cc(C(F)(F)F)c1)C(C)C.Cl |
70354409 | C=CCOc1ccc(C(CC)=C(CC)c2ccc(O)c(CC=C)c2)cc1 |
103305749 | OC(=N[C@@H]1CN2CCC1CC2)c1cccc(O)c1 |
184542329 | CC(NC(C)S)=C(Cl)C(N)=[NH2+] |
106334486 | CC[C@H]1CNc2cc(C(=O)CN(CC)CC)ccc2O1 |
4198601 | N=C(O)N[C@@H](CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1 |
76161325 | CC(C)C[C@@H](C(O)=NN(CC#N)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(O)=NOC1CCCCO1 |
174532645 | C=C(F)/C=C1\C(=C)OC2(CCNCC2)CC1c1ccc(C(=O)N(CC)CB(C)O)cc1O.CC.CN |
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