id large_stringlengths 1 16 | SMILES large_stringlengths 1 814 |
|---|---|
178049108 | OC1=NNC(c2ccc(-c3ccncc3)c(C(F)(F)F)c2)=NC1 |
146248503 | Cl.NC1CCC(C(=O)Nc2ccc(S(=O)(=O)NCC3CC3)cc2)C1 |
157646512 | C[C@H](N=C(O)[C@H]1CCCC(O)=N1)c1ccc2c(c1)OCCO2 |
123389910 | CC(NC(=O)c1ccc(-c2ccccc2)nc1O)c1ccc2c(c1)CC(O)=N2 |
68308015 | COc1ccc(/C=N\n2c(S)nnc2Cc2ccc(F)cc2)cc1OC |
113125914 | C#CC(CCC)N=C(O)Nc1ccc(C(=O)O)cc1C |
113522590 | CCN(CC1CCCNC1)C(=O)/C=C/c1ccc(Cl)cc1 |
24501851 | COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccc(Br)cc1 |
149383128 | COC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1 |
157927709 | CCN[C@@]1(CN)CC[C@H]2C[C@H]1C2(C)C |
110899002 | CCCNC=C1C=C(OCCOCCOCCOC)C(CC2=NC(=CNCCC)C=C2OCCOCCOCCOC)=N1 |
MCULE-1501827169 | CCOc1ccc(-c2cnn3c(N)c(C#N)c(SC)nc23)cc1 |
43880743 | C=CC[C@H](Cc1ccccc1)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](CC=C)Cc2ccccc2)[C@@H](CO)O[C@H](OC)[C@@H]1OC(O)=Nc1ccccc1 |
149399265 | Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(F)cc3F)C(=O)N(c3cccc(C#N)c3)C2=O)n1 |
128286547 | CCOCCCC(O)=NC(C)CSC |
92326367 | OCC1CCCCN1c1ncnc(O)c1Br |
MCULE-9776234064 | Oc1cccc(-c2ccsc2C(F)F)c1F |
5375074 | Cc1[nH]c2ccc(CN=C(O)N3CCN(c4cc(C#N)ccn4)CC3)cc2c1C |
21692800 | Cc1cnn(C2CN(C[C@@](C)(O)c3ccccc3)C2)c1 |
80332500 | FC(F)(F)Sc1cc(I)ncc1C(F)(F)F |
79971223 | C#CC1=c2cc3c(cc2-c2ccccc21)=C(C#C)c1ccccc1-3 |
112097063 | OC(=NCCN1CCSCC1)c1ccc(F)cc1O |
110430237 | C[C@H](CN=C(O)COc1ccccc1C#N)c1nc2ccccc2s1 |
48665056 | CS(=O)(=O)c1cccc(C(Br)c2cc(F)c(Br)cc2F)c1 |
176495657 | CC.Cc1ccc(OC(C)CCC(C)C(C)CCC(C)C)c(C)c1 |
MCULE-8466319730 | COc1cc(CC(O)=Nc2ccccc2N2CCN(C)CC2)c(-c2ccncc2F)cc1OC |
48385032 | CCCCCCC(C)O[Si](C)=C1C=C[C](CC)C=C1 |
76853363 | O=C(CSc1ccc(N=C(O)C(=Cc2ccsc2)N=C(O)c2ccccc2)cc1)N(c1ccccc1)c1ccccc1 |
183374643 | CCC1OC1OCOC1OC1CC |
174218513 | O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCS(=O)(=O)CC1 |
76310675 | CC1(C)OC2C(O1)C(CO)(CO)OC2[N+]1(C2OC(CO)C(O)C2O)C=CC(O)=NC1=O |
169758129 | CC(C)(C)N1C(c2ccccc2)N(C(C)(C)C)[SiH]1Cl |
189836175 | [3H]OC(C)=NC1C(C=C)=C(/C=C/C)Oc2cc(N=[N+]=[N-])ccc21 |
9406046 | CCC(O)=Nc1cccc(NC(=O)C(=O)N[C@@H](C)Cc2ccc(O)cc2)c1 |
718929 | N=C(N)N/N=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1 |
27643348 | CC(=O)OCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
151628397 | COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(c5ccccc5F)CC4)c3CO2)cc1 |
87400342 | COc1cncc(C(=O)Cc2ccc(Br)cc2)c1 |
87059363 | N=C(NO)c1cc(OC2CCCC2)ccc1C(F)(F)F |
110246430 | Cc1noc2nc(-c3ccccc3F)cc(C(O)=NCCCc3cnn(C)c3)c12 |
80394082 | Cc1ccccc1C(=O)Nc1ccc(C(=O)OC2CCNCC2)cc1.Cl |
52883966 | CC(C)CC(N=C(O)C1COCC1N)C(=O)O |
192630741 | CCC(C)(C(=O)[O-])S(C)(=O)=O.O.[K+] |
42373443 | N=C(O)CN1CCC(N=C(O)c2cc(Cl)ccc2F)CC1 |
13312193 | CS[C@H](C)c1cccc(N=C(O)CNc2ccccc2[N+](=O)[O-])c1 |
122187833 | COCCN=C(O)CN=C(O)c1ccc(C)c(Cl)c1 |
151767821 | COc1ccc(C2=NN=C(C(=O)N/N=C\c3ccccc3Br)C2)cc1 |
135768623 | Cc1c(N=C(O)C=Cc2ccc3c(c2)OCCO3)cccc1N(C)C |
96235201 | CSCC(C)N(C)C(=O)N1CCCCC1C(=O)O |
28279198 | COC(=O)Oc1c[nH]c2c(O)nc3ccc(S(=O)(=O)NC4CCNCC4)cc3c12 |
125969691 | Cc1ccccc1-c1nc(CNc2cc(Cl)ccc2OCC2CCOC2)no1 |
61165929 | CC(C)N(C(=O)CSC1=N[C@H](c2ccccc2)C2=C(N1)/C(=C/c1ccccc1)CCC2)c1ccccc1 |
609154 | COc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(C(F)(F)F)cc2)CCO1 |
118177179 | C=CCN(CCO)C(O)=Nc1cccc(C(C)C)c1 |
81926933 | COc1cncnc1-c1cnn(C)c1C(=O)Nc1cc2nc(-c3ccccc3)nn2cc1F |
MCULE-6089265252 | CSc1ncc(-c2cccc3c2cnn3C)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)n1 |
MCULE-3420227037 | OC(=NCCCCN1CCCC1)c1cccc(N=C(O)c2ccccc2)c1 |
99732855 | [B+]=C1C=CC(=N[O-])C=C1CN(C)C(=O)C(Nc1ccc2ccnc(O)c2c1)c1ccc([C@@H](C)CCC)c(C)c1 |
142421599 | COC(=O)c1ccc(F)cc1S(=O)(=O)NCCCc1ccccc1 |
MCULE-7076717356 | Cc1cc(F)cc(-c2cccc(C(=O)N(C)C)c2)c1N=C(O)c1cnn2cccnc12 |
106544069 | CC1CCN(CCN=C(O)N[C@H](CN2CCCC2=O)c2ccccc2)CC1 |
109313289 | O=C(O)[C@@H]1O[C@H](O[C@@H](CC[C@@H]2C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(O)cc2)c2ccc(F)cc2)[C@H](O)[C@H](O)[C@@H]1O |
136523734 | COc1ccccc1CC(=O)Nc1ccc(-n2cc(CO)nn2)cc1 |
MCULE-1743224427 | COC(=O)c1sc(N=C(O)CCC(O)=Nc2ccccc2C(F)(F)F)nc1C |
175282547 | C=C(/C=C\C(=C)C(C)CCC(C)C)B(O)O |
120244794 | CCCNc1nccnc1-c1cc(Br)ccc1Cl |
23938150 | Cc1ccc(N=C(O)N2CCCC2c2ccccc2F)cc1F |
169076769 | C=CCOc1ccc(C2N=C(S)Nc3nc(S)nc(S)c32)c(OCC=C)c1 |
145532047 | Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3)C2)n1C.Cl |
137878940 | CCc1oc(C(=O)OC)cc1COc1cc(Cl)ccc1C(=N)O |
96897682 | CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O |
33232781 | C[C@H](N=C(O)OCc1ccccc1)C(=O)OCC(F)(F)F |
47666425 | Fc1ccccc1N=C(S)NC1C2CC3CC(C2)CC1C3 |
126452137 | CN(Cc1ccccc1C(F)(F)F)C(=O)CCc1ccc2[nH]ccc2c1 |
27432563 | CN(C)c1ccc2coc(-c3ccc(N4C(=O)C=CC4=O)cc3)c2c1 |
101263430 | COc1ccc(C(Nc2ccn(CC[C@H](CP(=O)(OC)OC)OC(=O)[C@H](Cc3ccccc3)OC)c(=O)n2)(c2ccccc2)c2ccccc2)cc1 |
158371727 | C[C@H](c1noc([C@H]2C[C@@H]2c2ccc(C#N)cc2)n1)C1CC1 |
100715528 | COc1c(N=C(O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c3ccccc23)cc(C(C)(C)C)cc1C(O)=NCCN1CCNCC1 |
60362823 | ClC=CC1CCCCC1 |
22273455 | CCCS(=O)(=O)Nc1cccc(NC(=O)c2ccc(OCC)cc2)c1C |
53803853 | Cc1ccccc1-c1noc(CN2CCCC(C(O)=Nc3cccc([N+](=O)[O-])c3C)C2)n1 |
163412875 | COc1cc2c(cc1OC)CN(C(=O)c1ccccc1N=C(O)N1CC3C[C@H](C1)Cn1c3cccc1=O)CC2 |
MCULE-3413055468 | CCN(CC)c1ccc(C2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2C(C)C)cc1 |
MCULE-4221526941 | COc1cc(N=C(O)c2cc(F)cc(F)c2)cc(-c2cncc(C)c2)c1 |
98274462 | N=C(N)NCCC[C@@H]1N[C@H](CN=C(O)C=Cc2c(F)cccc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O |
140093626 | Cc1nc(-c2ncccn2)nc(O)c1CC(=O)N(Cc1ccccc1F)C1CC1 |
MCULE-1169132047 | CCOc1ccc(-c2ccc(C(=O)N3CCC(F)C3)cc2)c(C)c1 |
152978446 | COc1cccc(N=C(O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 |
60613851 | C[C@@H](C(=O)[NH2+]c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1 |
79694221 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC(O)=N[C@@H](CO)CCCCCCCCCCCCCCCC |
47641181 | Cc1ccc(S(=O)(=O)NN=C(O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1 |
148835435 | CCOC(=O)c1cc(Cc2cccs2)ncn1 |
MCULE-8983253583 | CC(C)c1c(C(C)(C)C)nn(Cc2c(O)cccc2F)c1I |
63837265 | CN(CC(O)=Nc1cccc(F)c1)Cc1cc(-c2cccs2)on1 |
60632034 | C1O[C@H]1CN1CC[NH+](C[C@H]2CO2)CC1 |
MCULE-4000818613 | CCOc1ncccc1-c1c(C)cccc1N=C(O)c1ccc(OC)cc1OC |
MCULE-4178366139 | CCCN(CCC(=O)OCC)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C(C)C)n1 |
23853900 | NCCSCc1nc(O)c2ccc(Cl)cc2n1 |
143225786 | COC(=O)c1ccc(NC(=O)c2cc(C)nc(C(F)(F)F)n2)cc1F |
97590527 | CC(C)CC(N=C(O)Cc1cccs1)C(O)CN=C(O)c1ccc2c(c1)OCO2 |
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