SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F | jnk3 |
Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1 | jnk3 |
CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OCC | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2ccc(Br)cc2)ncc1C(F)(F)F | jnk3 |
COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Oc2ccc(OC)cc2)ncc1Cl | jnk3 |
Clc1ccccc1Nc1ccc2c(-c3ccccc3)n[nH]c2c1 | jnk3 |
O=C(Cn1c(=O)ccc2c(C(F)(F)F)cccc21)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO | jnk3 |
O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1 | jnk3 |
O=C(NCCCN1CCOCC1)c1ccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)cc1 | jnk3 |
O=C(NCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1 | jnk3 |
CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1 | jnk3 |
CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4cccc(Cl)n4)c3c2)cc1 | jnk3 |
c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCCCC4)n3)ccc2c1 | jnk3 |
O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1 | jnk3 |
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 | jnk3 |
Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 | jnk3 |
Cn1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)n1 | jnk3 |
CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1 | jnk3 |
N#CC(c1ccnc(NCCc2ccc([N+](=O)[O-])cc2)n1)c1nc2ccccc2s1 | jnk3 |
C=S(O)(O)=C[C@@H](C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | jnk3 |
O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1 | jnk3 |
Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1 | jnk3 |
COC(=O)c1sccc1NC(=O)Cc1ccc2ccccc2c1 | jnk3 |
O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccco2)CC1)c1ccc(Br)o1 | jnk3 |
COC(=O)c1cscc1NC(=O)Cc1cccc2ccccc12 | jnk3 |
O=C(Nc1cccc(Cl)c1N1CCN(c2ccccn2)CC1)c1ccc(Br)o1 | jnk3 |
COc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3OC)c2)ccn1 | jnk3 |
N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1ncn[nH]1 | jnk3 |
CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncc([N+](=O)[O-])s4)c3c2)cc1 | jnk3 |
O=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
COc1cc(C)c(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 | jnk3 |
COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2 | jnk3 |
Cc1cccc(Cn2c(O)c(N=O)c3ccccc32)c1 | jnk3 |
N#Cc1c(NC(=O)c2ccsc2)sc2c1CCCC2 | jnk3 |
COc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)ccc1N1CCOCC1 | jnk3 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCc4ccccc43)c2)[nH]1 | jnk3 |
CC#Cc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1 | jnk3 |
COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1 | jnk3 |
N#CC(c1ccnc(NCCCN)n1)c1nc2ccccc2s1 | jnk3 |
CC(C)(C)Oc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1 | jnk3 |
O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncco1 | jnk3 |
Cc1nc(C)n(-c2ccc(Nc3cc(Nc4ccccc4C(N)=O)ccn3)cc2)n1 | jnk3 |
COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc(Cl)c1O | jnk3 |
N#CC(c1ccnc(N)n1)c1nc2ccccc2s1 | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2cc(C(F)(F)F)ccc12 | jnk3 |
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1 | jnk3 |
N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1 | jnk3 |
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCCC4)c3n2)cc1 | jnk3 |
CCCn1cc(NC(O)c2cc(-c3cccc(Br)c3)no2)cn1 | jnk3 |
CC(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1 | jnk3 |
Oc1nnc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(Cl)c2c1 | jnk3 |
NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2F)ncc1Cl | jnk3 |
N#CC(c1ccnc(NCCCN2CCOCC2)n1)c1nc2ccccc2s1 | jnk3 |
O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1 | jnk3 |
c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1 | jnk3 |
Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)[nH]n1 | jnk3 |
c1cc(-c2nocc2C2CC2)cc(Nc2ccc(N3CCOCC3)cc2)n1 | jnk3 |
O=C(Cn1c(=O)ccc2ccc(OC(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
O=C(Nc1cccc(Cl)c1N1CCNCC1)c1ccc(Br)o1 | jnk3 |
O=Nc1c(O)n(Cc2ccc(F)cc2)c2ccccc12 | jnk3 |
CN1CCN(c2nccc(C(C#N)c3nc4ccccc4s3)n2)CC1 | jnk3 |
CCNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1 | jnk3 |
O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)n2)CC1 | jnk3 |
Fc1ccc(-c2conc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1 | jnk3 |
COc1cccc(-c2cc(C(O)Nc3cc(OC)c(OC)c(OC)c3)on2)c1 | jnk3 |
Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C(F)(F)F)cn1 | jnk3 |
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1 | jnk3 |
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F | jnk3 |
Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1 | jnk3 |
O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12 | jnk3 |
CC(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1 | jnk3 |
COc1ccc(Oc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1 | jnk3 |
CSc1ccc(-n2ccc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)cc1 | jnk3 |
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F | jnk3 |
Cn1ncnc1-c1ncsc1NC(=O)Cc1cccc2cnccc12 | jnk3 |
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 | jnk3 |
CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1 | jnk3 |
Fc1cccc(Nc2cc(-n3cccn3)ncn2)c1 | jnk3 |
O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1 | jnk3 |
O=C(NC(CO)c1cc(Cl)cc(Cl)c1)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3 | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2cc(Br)ccc12 | jnk3 |
O=C(NCCO)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1 | jnk3 |
N#CC(c1ccnc(NCCN2CCCCC2)n1)c1nc2ccccc2s1 | jnk3 |
Cc1cccc(NC(=O)c2ccc(Cl)o2)c1N1CCC2(CC1)OCCO2 | jnk3 |
CC(C)n1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1 | jnk3 |
N#CC(c1ccnc(NCCN)n1)c1nc2ccccc2s1 | jnk3 |
NC(=O)c1sccc1NC(=O)Cc1ccccc1 | jnk3 |
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1 | jnk3 |
Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3 | jnk3 |
CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1 | jnk3 |
CNC(=O)[C@@H](NC(=O)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1)c1ccccc1 | jnk3 |
N#CC(c1ccnc(NCc2ccccc2)n1)c1nc2ccccc2s1 | jnk3 |
Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1 | jnk3 |
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