Datasets:
HUBioDataLab
/
SELFormerMM

Dataset card Data Studio Files
xet
 Community
1
selfies
string
smiles
string
Class
int64
standard_inchi_key
string
cid
float64
Description
string
chembl_id
string
canonical_smiles
string
kg_compound_node_idx
float64
[S][C][C][=Branch2][Ring2][=Branch1][=N][C][Ring1][Branch1][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N]
S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N
0
PEXWMBKSLYMVGI-UHFFFAOYSA-N
null
null
CHEMBL2380456
null
384,803
[S][N][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1]
s1nc(cc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
0
ZEPLYSGSJFWAKW-UHFFFAOYSA-N
null
null
null
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccsn4)cc32)N=C1N
null
[Cl][C][=C][C][C][C][Branch2][Ring2][Ring1][N][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][C][=C][S][C][=C][Ring1][Branch1][C][#C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3C#CC)C(=O)[O-])c2cc1)(C)C
0
SBFGIWQXDBDDCU-UHFFFAOYSA-M
null
null
null
CC#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
null
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C]
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1OC
0
KERCJRSYQSWRIP-UHFFFAOYSA-N
null
null
CHEMBL567259
null
206,119
[S][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=C]
S1(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
KNBBTCRFFYVMIG-UHFFFAOYSA-O
null
null
null
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1
null
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][/C][Branch1][C][/F][=C][/C][C][C][Ring1][Ring1]
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/C1CC1
0
SQRMALBFLFFPQZ-IFNMQTAJSA-N
null
null
CHEMBL1270528
null
232,541
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][Branch1][#C][C][C][NH1+1][Branch1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O...
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
0
YINGAUWXSHHKHN-UHFFFAOYSA-P
null
null
null
CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)C=C1C32
null
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][C][C][=C][Ring1][N]
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCCC)cc1
0
MFVREGCSTSILCV-UHFFFAOYSA-N
11,619,220
cid is 11619220,compound_name is 6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11619220,Molecular_Weight is 446.0,XLogP3 is 6.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 445.1920902,Monoisotopic_Mass is 44...
CHEMBL1093450
null
217,932
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C]
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C
0
FUODELWGAIAPOS-UHFFFAOYSA-N
null
null
null
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21
null
[F][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2]
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
0
JIBQVJZSWQNHLX-UHFFFAOYSA-N
null
null
CHEMBL584926
null
206,137
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][O][C][Ring1][#Branch1]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOCOC1
0
SNCUIVJNMNJXKM-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOCOC3)c2)CCCCC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][B...
S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
ORQHYSJSJRKSEL-UHFFFAOYSA-O
null
null
null
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC3)CN4)C2O)c1
null
[Cl][C][=C][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
ClC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
0
JSUFHPJCDKHGLH-UHFFFAOYSA-N
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(Cl)c(=O)[nH]2)=N1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3CCC3CC3)C(=O)[O-])c2cc1)(C)C
0
RZALDCZGUSABQT-UHFFFAOYSA-M
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)[O-])=N1
null
[O][C][Branch2][Ring2][O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C]...
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)CC)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
0
PCVULHPMCAPMCJ-UHFFFAOYSA-O
null
null
null
CCC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][Ring1][Branch1]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1
0
DGXDCVZUXDMTLV-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CC1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][C][C][Ring1][Branch1][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C
0
MPYBDRDFSBFESO-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3(C)CCCO3)c2)CC1
null
[O][=C][Branch1][Branch1][N][C][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(NCC=C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
0
LLAHJUDHJREWBP-UHFFFAOYSA-N
11,596,660
cid is 11596660,compound_name is N-allyl-4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)benzamide,cid_paras is 11596660,Molecular_Weight is 408.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 408.19501140,Monoisotopic_Mass is 408.19501...
CHEMBL1092227
null
218,014
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccncc2)cc1
0
FMDGWGCVQHGFLG-UHFFFAOYSA-N
11,576,068
cid is 11576068,compound_name is 6-((2-(2-chlorophenyl)-5-(4-(pyridin-4-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11576068,Molecular_Weight is 452.9,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 452.1403890,Monoisotopic_Mass...
CHEMBL1091219
null
217,523
[I][C][=C][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
IC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
0
WAHURWKRLNXZOW-UHFFFAOYSA-N
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(I)c(=O)[nH]2)=N1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][...
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2
0
XLKDNRYXYLCLKU-JFWPWYLHSA-O
null
null
null
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O
null
[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
0
OEHSQMKCKVJVJJ-UHFFFAOYSA-O
null
null
null
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1c1ccccc1
null
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][Branch2][Ring1][#Branch2][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1]
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC(F)(F)F)C3=O)(C)C)cc1
0
GHARMVZBQPOGLS-UHFFFAOYSA-N
null
null
CHEMBL2349484
null
382,583
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C
0
CQJCMAHTSPVMHW-BJKOFHAPSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1
null
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][O]
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
0
RAJGLGNZCKUEGR-UHFFFAOYSA-O
null
null
null
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][Ring1][N][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
0
SFUUSYIYAKSHRW-UHFFFAOYSA-M
null
null
null
CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
null
[O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][N][C][#N]
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C#N
0
ZPCHKGPANGLPQI-UHFFFAOYSA-N
11,560,610
cid is 11560610,compound_name is 4-(2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-2-(pyridin-3-yl)benzonitrile,cid_paras is 11560610,Molecular_Weight is 411.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 411.16...
CHEMBL565378
null
206,088
[O][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
o1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
0
TWFCSUNZDWGKTE-UHFFFAOYSA-N
15,950,520
cid is 15950520,compound_name is 2-amino-4-(3-(furan-3-yl)phenyl)-1-methyl-4-(pyridin-4-yl)-1H-imidazol-5(4H)-one,cid_paras is 15950520,Molecular_Weight is 332.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 332.12732577,Monoisotopic_Mass is 332.1...
CHEMBL1090025
null
216,987
[Cl][C][=C][C][C][C][Branch2][Ring2][C][N][=C][Branch2][Ring1][Ring2][N][C][Branch1][O][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3CC)C(=O)[O-])c2cc1)(C)C
0
HZAJIGYQQWAXJJ-UHFFFAOYSA-M
null
null
null
CCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
null
[S][C][C][C][=Branch2][Ring1][=C][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N]
S1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N
0
CCSFGKCXOLFWQZ-UHFFFAOYSA-N
null
null
CHEMBL2380446
null
384,793
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][C][C][=Branch2][Ring2][=Branch1][=N][C][Ring1][Branch2][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N]
s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
0
YQFNSFOVYAQJAF-UHFFFAOYSA-N
null
null
CHEMBL2380450
null
384,797
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nccc(c1)C(C)(C)C
0
VMNLOHRLVJTMIX-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ccn2)CC1
null
[O][C][C][C][C][N][C][=C][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][Ring2][C][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C]...
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(COC)c1cc(ccc1)C(C)(C)C)COC
0
KEWIBIGKBFEKRG-UHFFFAOYSA-O
null
null
null
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(COC)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][Branch1][Branch1][O][C][C][C][=C][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][S]
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
STRMYUPQAIUGMK-UHFFFAOYSA-O
null
null
null
CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)c1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC
0
QJBDADQASJTUQI-UHFFFAOYSA-O
null
null
null
CCc1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)ccc1
0
LKMGTFRKDSLFSR-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3)c2)CCCCC1
null
[O][=C][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C]
O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
0
WLPRMBUVPLHGAI-UHFFFAOYSA-N
null
null
CHEMBL2349481
null
382,580
[Br][C][C][=C][S][C][=Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
Brc1ccsc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]
0
WEJZTPYFSSZMKE-UHFFFAOYSA-M
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2sccc2Br)C(=O)[O-])=N1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2]
S(=O)(=O)(C)c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
0
STSQRZUZZJGMPW-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(S(C)(=O)=O)c2)CCCCC1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch2][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C
0
KZOWDSWZTVEAML-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1
null
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][O][C][Branch1][C][F][Branch1][C][F][O][C][=Ring1][#Branch1][C][=C][Ring1][O]
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1
0
MMUYGEDDWAWBAB-QHCPKHFHSA-O
null
null
null
NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN21
null
[F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
MVXQIQQZUNOJEY-UHFFFAOYSA-N
null
null
CHEMBL2177333
null
366,358
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][O][N][C][C][C][O][C][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2=O)ccc1
0
PCWSXIPKKVFNIH-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3=O)c2)CCCCC1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][=Branch1][N][=C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Branch1][O][N][=Ring1][Branch1][=O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(ON=3)=O)c2cc1)(C)C
0
XREOSEVJCQGCHE-UHFFFAOYSA-N
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2noc(=O)[nH]2)=N1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1]
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)[C@H]1CCOC1
0
IROUFPLAOXNCIN-WDJPJFJCSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CC1
null
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][O]
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
0
BNQCGJHFIWENNV-UHFFFAOYSA-O
null
null
null
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][C][N][=C][Branch2][Ring1][Ring2][N][C][Branch1][O][C][C][=C][S][C][=C][Ring1][Branch1][C][#C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3C#C)C(=O)[O-])c2cc1)(C)C
0
DBCNRIMRHOEKJO-UHFFFAOYSA-M
null
null
null
C#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
null
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][=Branch2][S][C][C][Ring1][=Branch1][C][Ring1][#Branch1][N]
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCC1C2)N
0
PXQWSONWLAAKGA-UHFFFAOYSA-N
null
null
CHEMBL2403771
null
389,365
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(cnc1)CC(C)(C)C
0
WETWCOGJYRYKDB-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1
null
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=C][C][C][Ring1][=Branch1][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][Branch1][C][C][C][C][=C][Ring1][P]
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
0
HANZPKHAZCWEQZ-UHFFFAOYSA-N
null
null
CHEMBL2349487
null
382,586
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]
FC(F)(F)Oc1ccc(cc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1
0
FYQZYBSHWLRFKL-QFIPXVFZSA-O
null
null
null
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21
null
[S][C][C][=Branch2][Ring2][=Branch1][=N][C][Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N]
S1CC(=NC1(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1)N
0
JFLAZALMCCYJTK-UHFFFAOYSA-N
null
null
CHEMBL2380455
null
384,802
[O][C][Branch2][Ring2][O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C]
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)C(C)C)Cc1ccccc1)CC(C(=O)NCCCC)C
0
YCKCGNOTIFRWCX-UHFFFAOYSA-N
null
null
null
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(NC(C)=O)C(C)C)C1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][=O]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O
0
BYVHUPDBTJVHPS-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3=O)c2)CCCCC1
null
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
OBYZGFIQLJUGCH-UHFFFAOYSA-N
null
null
CHEMBL2177335
null
366,360
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C]
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C
0
YPIBLSYFISDICP-UHFFFAOYSA-N
null
null
CHEMBL2180036
null
367,703
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ncccc2)cc1
0
UZBWQGRHZWIKNZ-UHFFFAOYSA-N
null
null
CHEMBL1091592
null
217,525
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)C
0
CRIKADMEFALWEC-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)C)c2)CCCCC1
null
[O][=C][N][Branch2][Ring2][#Branch2][C][C][=Branch2][Ring2][Ring2][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][P][N][C]
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#N)ccc1)N)C
0
MFNPKKFGRAJHQS-UHFFFAOYSA-N
null
null
CHEMBL1923294
null
339,928
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1
0
WLNJAXBWILAYMG-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCC3=O)c2)CCCCC1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][O][C][=C][N][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C
0
ZEJNQUIGUGMNSK-UHFFFAOYSA-M
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ncco2)C(=O)[O-])=N1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][Branch1][C][NH3+1...
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C
0
HFGSXFMUOCGIOG-UHFFFAOYSA-O
null
null
null
CC(NC(=O)c1cc(-c2n[nH]c(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
null
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C]
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=O)(=O)C)C
0
LATLLAPFEMANDI-UHFFFAOYSA-O
null
null
null
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(CN(C)S(C)(=O)=O)cc32)cc1Cl
null
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1
0
KFHXWAOFTXCHCN-UHFFFAOYSA-N
11,532,527
cid is 11532527,compound_name is 6-[2-(2-Chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-ylmethyl]pyridin-2-ylamine,cid_paras is 11532527,Molecular_Weight is 451.9,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 451.1451400,Monoisotopic_Mass is 451.145140...
CHEMBL1091343
null
217,522
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=C][C][=Branch1][=Bran...
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(OCc1ccccc1)=O)c1cc(ccc1)C(C)(C)C
0
AYXDUHYECACATH-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1
null
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Branch2][=N][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C][N]
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N
0
BLPHJRSVVFXPQF-UHFFFAOYSA-N
null
null
CHEMBL591070
null
206,951
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][O][O][C][C][=C][C]...
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(OCc1ccccc1)=O)C(O)C[NH2+]Cc1cc(OC)ccc1
0
GYFVYFJOAVKYGL-UHFFFAOYSA-O
null
null
null
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)OCc3ccccc3)ccc21
null
[O][Branch1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2]
O(CCCC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
0
JJIVIBNFUQPABT-UHFFFAOYSA-N
null
null
CHEMBL585286
null
206,084
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nn(cc1)CC(C)(C)C
0
QGQLMQKKRGXLTO-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CC1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][...
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2O
0
DYAVMDXKNKDORY-UHFFFAOYSA-O
null
null
null
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(O)c3C[NH2+]2)C1=O
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][...
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
ORGFAXNNSAIXQN-UHFFFAOYSA-O
null
null
null
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
null
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2]
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1ccc(OC)nc1
0
FPLFNFQJKPTNSQ-UHFFFAOYSA-N
null
null
CHEMBL566212
null
206,124
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C]
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CC
0
NZFUCYDGINQVLA-LJQANCHMSA-N
null
null
CHEMBL1269919
null
232,222
[F][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
Fc1c(cccc1OC)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
NSIJUJTVSFVOSJ-UHFFFAOYSA-N
null
null
CHEMBL2177332
null
366,357
[F][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
Fc1ncc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
LAAVYBPGVCLXQE-UHFFFAOYSA-N
null
null
null
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
null
[S][Branch2][=Branch1][Branch1][O][C][=C][Branch2][Branch1][Branch2][N][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1]...
S1(Oc2c(N1c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)cccc2)(=O)=O
0
IEFNQMINVHIYBY-UHFFFAOYSA-O
null
null
null
O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C]...
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C(F)F)C(=O)NC(C)c1ccc(F)cc1)C
0
XUQLLZRPXRLNKI-UHFFFAOYSA-O
null
null
null
CC(NC(=O)c1cc(COCC([NH3+])(Cc2ccccc2)C(F)F)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][Branch2][Branch1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Br...
S(=O)(=O)(N(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
0
HYNKIPABGATMMG-UHFFFAOYSA-O
null
null
null
Cc1ccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1
0
MOWKTBNHXQTNKZ-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3)c2)CCCCC1
null
[O][=C][N][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][=N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(CCCCCC(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N
0
RRIUOHGQLUNAMR-UHFFFAOYSA-M
null
null
null
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)[O-]
null
[Cl][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][Branch2][Ring1][=N][C][C][Ring1][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][=N]
Clc1cc2c(OC3(CC2[NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CCC3)nc1
0
GAJBSPCTRUBDAK-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(Cl)cc21
null
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N]
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Nc2cncnc2)cc1
0
CMRVVFISLQYZNR-UHFFFAOYSA-N
11,546,946
cid is 11546946,compound_name is N-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorophenyl)-1H-pyrrol-2-yl)phenyl)pyrimidin-5-amine,cid_paras is 11546946,Molecular_Weight is 452.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 452.1516224,Monoisotopi...
CHEMBL1093806
null
217,637
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][Branch1][Branch2][N][N][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O]
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(-n2nccc2)ccc1
0
FJIMJPFTRLZRAJ-XZOQPEGZSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CC1
null
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N
0
FEZQZQTWDYTJPE-UHFFFAOYSA-N
null
null
CHEMBL599965
null
206,910
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][C][=C][C][Branch1][Ring2][C][C][O][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][#C]
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
0
UAFFQIGZGPYEIP-UHFFFAOYSA-O
null
null
null
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CCO)c3)C2O)c1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][F][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][...
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CF)C(=O)NC(C)c1ccc(F)cc1)C
0
JHRQPLYTEMBTKO-UHFFFAOYSA-O
null
null
null
CC(NC(=O)c1cc(COCC([NH3+])(CF)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCNC2=O)ccc1
0
ZKBURWOWKRJMHV-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCNC3=O)c2)CCCCC1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][C][Branch1][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][Branch1][Ring2][C][Ring1][=Bran...
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2
0
GUUJUIXBOCRPLX-UHFFFAOYSA-O
null
null
null
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O
null
[S][C][C][C][=Branch2][Ring1][#Branch2][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N]
S1CCC(=NC1(C)c1cc(ccc1)-c1cncnc1)N
0
JSYIAPKPQCPSGC-UHFFFAOYSA-N
null
null
CHEMBL2380445
null
384,792
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2]
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1
0
PTYGSLKLIDGJBA-UHFFFAOYSA-O
null
null
null
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl
null
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C]
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C
0
GTDYUUXEUKWIMF-UHFFFAOYSA-N
null
null
CHEMBL2403761
null
389,355
[O][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
O1CCCC1CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1
0
DWDSPZQJZVOFAW-UHFFFAOYSA-N
null
null
CHEMBL592534
null
206,587
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][N]
O=C1N(C)C(=NC1(C1CCCCC1)C1CCCCC1)N
0
IAMIFCZOYVOTFD-UHFFFAOYSA-N
null
null
CHEMBL589163
null
206,911
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1
0
QUKQOEWZOAXBOR-UHFFFAOYSA-N
null
null
CHEMBL592533
null
206,586
[Cl][C][=C][C][C][C][Branch2][Ring2][O][N][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][S][C][=C][Ring1][Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C
0
XMEXRVHVRQQFAQ-UHFFFAOYSA-M
null
null
null
Cn1cc(-c2cscc2CC(NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)[O-])cn1
null
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1
0
PBSYABIBXNOMBJ-UHFFFAOYSA-N
null
null
CHEMBL466025
null
179,675
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1
0
KEDWPGTVUZDEGU-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccco3)c2)CCCCC1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][N][Branch1][Ring2][C][=Ring1][Branch1][C][Branch1][=Branch1][O][C][C][C][C][=O][C][=C][C][=C][Ring1][#C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C...
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(OCCCC)=O)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
0
JLEHPZJSWDMECE-UHFFFAOYSA-O
null
null
null
CCCCOC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][O]
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
0
LCGDGEISYQZCHX-UHFFFAOYSA-O
null
null
null
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][S]
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
0
AEZXMYXSAYELNI-UHFFFAOYSA-O
null
null
null
CCCOCc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1
null