id large_stringlengths 1 16 | SMILES large_stringlengths 1 814 |
|---|---|
31097223 | Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cnnc4ccccc34)cc2nc1N1CC[C@H](C)C1 |
155021120 | CC[C@H](C)C(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccc(OC)cc12 |
89442997 | C/C=C\CCc1c(C)cc(OCCC)cc1C |
94024946 | COCc1nc(NN)cc(NCc2ccc(C)o2)n1 |
58458553 | Fc1ccc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 |
MCULE-7328100585 | Cc1ccc(S(=O)(=O)N(CCN2CCCC2)c2ccc(OC(F)(F)F)cc2)cc1C |
137628127 | Cc1c(C=CC(=O)N(Cc2ccc(F)cc2)CC2CC2)cnn1C |
81467097 | [CH]C1OC(CP(=O)([O-])Oc2ccc(F)cc2)C(O)C1O |
26445791 | CC(C)(C(=O)O)c1cccc([N+](=O)[O-])c1 |
134709111 | CC(O)(CNC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1)c1cccs1 |
92443121 | Cc1nnc(N=C(O)CN=C(O)[C@@H](N)C(C)C)nc1C |
102087033 | CN=C(O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 |
29608115 | Cc1ccccc1N=C(O)c1cc2cc(C(=O)O)ccc2cc1O |
81909935 | Cc1cc(CCC(=O)n2nc(C)c3c2CC2[C@@H]3C2(C)C)cc(C)c1OCC(O)CN=C(O)CO |
155923194 | C[C@@H]1Cc2ccc(F)c(Br)c2C(c2nccn2C)(c2nccn2C)N1 |
83330369 | COc1ccc2c(c1)cc(C)c1nnc(SCC3=CC(=O)N=C4C=CC=CC34)n12 |
81913720 | CCCCCCCCCCCCN=C(O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C#Cc2ccc(O)cc2)c1 |
MCULE-8496894001 | CC(=O)N1CCN(c2cc(N3CCCCC3C)nc(-c3ccc(Cl)cc3)n2)CC1 |
49718454 | CC(O)c1ccc(Oc2cncc(Cl)c2)c([N+](=O)[O-])c1 |
128113976 | CC(C)n1ccnc1CSc1nc[nH]n1 |
45067739 | CCCCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21 |
118384649 | CCC1CCC(CNC(=NC)NCCc2cccc(C(O)=NC)c2)CC1 |
15917916 | CN(Cc1csc(Br)c1)c1ncccc1[N+](=O)[O-] |
163429909 | CN(C)CCN1CCOC2CCN(C(=O)c3cc(C4CC4)on3)CCC21 |
173172267 | O=C(O)C1=C(/C=C2\CCN(C3CC3)C2=O)CS[C@@H]2[C@H](N=C(O)CSc3ncnc4n[nH]cc34)C(=O)N12.[H-].[Na+] |
59121554 | CC(N)CCS(=O)(=O)c1ccc(F)cc1F |
32459745 | N=C(NCc1cccc2ccccc12)NC(O)=N[C@H]1c2ccccc2C[C@H]1O |
110716867 | O=C(COc1ccc(Cl)cc1Cl)N1[C@H]2CC=C[C@@H]1CC2 |
12899128 | CSC1=[NH+]c2sc3c(c2C2=[NH+]CCN12)CC(C)(C)N(C)C3 |
52458642 | CCNC(C)(CCN1CCCC1CC)C(=O)OCC |
147760185 | COC1N=C(O)C(OCc2ccccc2)C(c2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)N1 |
118050972 | CCN=C(NCCN1CCOCC1)N(C)Cc1ccc(OC)cc1OC.I |
30143169 | O=C1CCC(c2ccccc2)(c2nsc(N3CCNCC3)n2)CC1 |
110808357 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12 |
148010108 | CN(C)c1cccc(C(O)=Nc2nc3c(s2)C[C@@H](N)CC3)c1.Cl |
173453565 | C=C(O)c1cc(OCc2ccccc2Cl)cc(OCc2ccccc2Cl)c1 |
92567439 | CNS(=O)(=O)N(C)C(C)CC#N |
161341456 | CC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc34)cc2-c2ccc3ccc4sc5ccccc5c4c3c21 |
13111543 | COc1ccc(O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 |
119162724 | CC(O)CC1CCCN1C(O)=Nc1cccc(F)c1F |
11030004 | O=C1N(CC(O)=Nc2cc(-c3cccs3)no2)CCN1c1ccc2c(c1)OCO2 |
173915551 | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(-c4ccccc4)cc1B3c1ccc(N3c4ccccc4C4(C)CCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1 |
6420822 | CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 |
159645447 | CC(C(O)=NC1CC1)N1CCN(C(=O)c2csc(-c3cnccn3)n2)CC1 |
155113751 | Cc1c(Br)cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1C |
88103139 | N#Cc1cc(N)nc(C2CC2)c1 |
87762910 | COC(=O)c1cc(C(=O)CCl)ccc1O |
2751018 | Cc1cccc(-n2ccnc2SCC(O)=NCC(O)=Nc2ccccc2Br)c1C |
19793903 | COC[C@@](C)(O)CNC(O)=[NH+]CCCn1c(C)nc2ccccc21 |
186169764 | CN=C(O)COc1cccc(OCC2CN2Cc2cnn(C)c2)c1 |
10729246 | Cc1[nH]c2ccc(F)cc2c1CC(O)=[NH+]CC(C)(C)N1CCC(N(C)C)CC1 |
139266293 | CN1CCN(CC2CCN(C(=O)C3CCCCO3)CC2)CC1 |
155519701 | O=C(O)c1ccc2c(c1)CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 |
182400050 | CCCCCCCCCCCCCC(CC)CCN=[N+]=[N-] |
MCULE-4485201846 | Cc1cc(C(=O)NCC2CC2)ccc1-c1c(C)nn(CC(=O)O)c1C |
6102537 | COc1ccc(NC(=O)N(C)[C@H](c2ccc(F)cc2)c2ncccn2)cc1 |
MCULE-4444589074 | COc1cc(N=C(O)Cc2cc(-c3cnn(C(C)C)c3)ccc2OC)ncn1 |
91820386 | C=CCCCN(C)c1ccc(C(=O)O)s1 |
49391051 | COCCC(O)=Nc1cccc(-c2cccc3cc(CBr)sc23)c1 |
23384458 | CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1cccc(Oc2ccccc2)c1 |
MCULE-3338612835 | CC(C)c1c(C2CCCCC2)nn2c(=O)cc(-c3ccc(C(F)(F)F)cn3)[nH]c12 |
MCULE-5548505275 | COCCCN=C(O)NS(=O)(=O)c1ccc(CCN=C(O)CCC(C)C)cc1 |
MCULE-7871773917 | Cn1cncc1C(=O)N1CCc2c(cccc2-c2cccn2C)C1 |
59938783 | CN(CCNCCc1cccs1)C1CCS(=O)(=O)C1 |
MCULE-9351999087 | CC(C)(C)OC(O)=NCc1cncc(-c2ccc(Oc3ccccc3F)cc2)c1 |
20555539 | CCOc1cc2c(cc1OCC)CN([C@H](C)C(=O)N1CCCC1)CC2 |
44760618 | O=C(O)C1CC(O)CN1C(O)=NC1CCS(=O)(=O)C1 |
126951664 | Cc1cc(C)c(N=C(O)CN=C(O)C=CSCc2ccco2)c(C)c1 |
161384287 | CC1CCC2(CC1)N(C)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn1N2C |
168617302 | O=C(C1CCC1)N1CC(c2nc(-c3c[nH]c4ccccc34)no2)C1 |
103077777 | CCOc1ccc(NC(O)=NC2C[C@@H]3CCC[C@@H](C2)N3C(C)C)cc1 |
44253899 | CCCCCn1c(=O)c2ccccc2n2c(SCC(O)=NC3(C)CCS(=O)(=O)C3)nnc12 |
87464826 | Cn1nccc1C(=O)c1coc2ccccc12 |
MCULE-1876030968 | COc1ccc(CC(O)=Nc2cnc(C)c(-c3ccnn3C)c2)cc1F |
169859685 | CCOC(=O)CN(C(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O |
187288430 | COc1cc(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C(C)CO)C6)c4Cl)cccc32)c(Cl)c(F)c1CNc1cccc(C(=O)O)c1 |
170927522 | CC(C)(C)OC(=O)N1CCC[C@@H](n2cc(C(C)(C)C)cn2)C1 |
MCULE-1715116655 | Cc1ccc(-c2cnc(N3CCN(C(=O)C4CCc5ccccc5O4)CC3)nc2)c(F)c1 |
76797552 | CC(C=CS(=O)(=O)Cl)N=C(O)OC(C)(C)C |
MCULE-7728039638 | C=CCN(CC=C)c1nc(=NCCc2ccc(F)cc2)nc(Nc2ccc(OCCCC)cc2)[nH]1 |
162769670 | NCC1=CCC2=NN=C(O)C2=C1 |
196743172 | CCn1cc(S(=O)(=O)CC(O)=Nc2c3c(cc4c2CCC4)CCC3)nn1.CCn1cc(S(N)(=O)=O)nn1.N#COc1c2c(cc3c1CCC3)CCC2 |
98617139 | COc1ccc(CN(N=C(O)[C@H](C)N)C(=S)N2CCC[C@H]2C=C[C@](C)(COC(C)=O)Cc2cccc(Cl)c2)cc1 |
MCULE-3857152384 | CCOc1ccc(-c2cccnc2N=C(O)Cc2ccccc2OC)c(F)c1 |
177013357 | O=C(COc1ccc(-c2ccccc2)cc1)N1CC(n2nccn2)C1 |
171829922 | COc1ccc(C2(C)CCC(C)(C)CC2C)c(N2CCN(CC3CC3)CC2)c1 |
MCULE-7269225218 | Cc1ccccc1CS(=O)(=O)N1CCC(C(O)=Nc2c(C)cccc2C)C1 |
173673484 | C=C(Br)N=C[C@@H](CC)C(C)CC |
185737507 | CCOC=C(C(=O)[O-])N(C)c1cccc(C(C)=NOC)c1 |
118578295 | CCC(CC)(CNC(=NC)NC1CCS(=O)(=O)C1)NC(C)c1ccccc1 |
159766194 | Cc1cnn(CCC(=O)N2CCOc3c2c(C)nn3C)c1 |
13024810 | CC[S@](=O)CCc1c(O)nc(C)nc1/C=C/c1c(O)ccc2ccccc12 |
7099085 | COc1cc(C2=NN=C3OC(N)=C(C#N)[C@@H](c4ccc(Cl)cc4Cl)[C@H]32)cc(OC)c1OC |
141138613 | Cn1cc(C(=N)O)cc1C(=O)NCCCOC1CCCCC1 |
192048194 | CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(O)=NC4CCN(C(=O)c5ccc(C=NN)cc5)CC4)c3Cl)c2n1 |
17228818 | O=C(Cc1ccc(F)cc1)N1CCC[C@H](C(O)=NCCOC[C@@H]2CCOC2)C1 |
108518969 | N#Cc1ccc(C(=O)/C=C\c2cc(Br)cs2)cc1 |
68080171 | C[C@@H](N)c1cccc(CO)n1 |
MCULE-7656359407 | COc1ccc(C(=O)Nc2ccc(N(C)C(=O)c3ccc(C)c(S(=O)(=O)N(C)C)c3)nc2)cc1 |
198022050 | O=C(O)CNS(=O)(=O)c1cccc(-c2c[nH]c3nccc-3c2)c1 |
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