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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C22H26N2O3S/c1-4-13-24-19-10-9-17(14-18(19)22(21(24)25)11-6-12-22)23-28(26,27)20-8-5-7-15(2)16(20)3/h5,7-10,14,23H,4,6,11-13H2,1-3H3
BJHLKRHWTZZLJX-UHFFFAOYSA-N
CCCN1C(=O)C2(CCC2)C2=CC(N[S](=O)(=O)C3=C(C)C(C)=CC=C3)=CC=C12
C22H26N2O3S
null
null
2,3-dimethyl-N-{2'-oxo-1'-propyl-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}benzene-1-sulfonamide
null
null
null
InChI=1S/C22H28FN3O2S/c1-15(2)20(26-19(27)14-24)22(28)25-18(13-16-9-5-3-6-10-16)21(23)29-17-11-7-4-8-12-17/h3-12,15,18,20-21H,13-14,24H2,1-2H3,(H,25,28)(H,26,27)/t18-,20-,21?/m0/s1
BJHOGSDMWZBTMG-WZENJKSDSA-N
CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(F)SC1=CC=CC=C1
C22H28FN3O2S
CC(C)C(NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(F)SC1=CC=CC=C1
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-fluoro-3-phenyl-1-phenylsulfanylpropan-2-yl]-3-methylbutanamide
(2S)-2-(2-aminoacetamido)-N-[(2S)-1-fluoro-3-phenyl-1-(phenylsulfanyl)propan-2-yl]-3-methylbutanamide
{"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002359","CHEMONTID:0003863","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
null
null
InChI=1S/C24H17ClF3NO2/c25-16-6-3-5-15(13-16)19(14-29)17(18-7-1-2-8-20(18)26)11-12-31-24(30)23-21(27)9-4-10-22(23)28/h1-10,13,17,19H,11-12H2/t17-,19+/m1/s1
BJHOQECURZEDDQ-ZSFWTHPBSA-N
FC1=CC=CC(F)=C1C(=O)OCC[C@@H]([C@@H](C#N)C1=CC(Cl)=CC=C1)C1=C(F)C=CC=C1
C24H17ClF3NO2
null
null
(3S,4R)-4-(3-chlorophenyl)-4-cyano-3-(2-fluorophenyl)butyl 2,6-difluorobenzoate
null
null
null
InChI=1S/C21H28Cl2F4N2O/c1-7-8-29(6)12-28-15-10-14(11-24)16(9-13(15)2)30-17(20(25,26)27)19(5)18(3,4)21(19,22)23/h9-10,12,17H,7-8,11H2,1-6H3
BJHUHTVNIJYITN-UHFFFAOYSA-N
CCCN(C)C=NC1=CC(CF)=C(OC(C(F)(F)F)C2(C)C(C)(C)C2(Cl)Cl)C=C1C
C21H28Cl2F4N2O
null
null
N'-{4-[1-(2,2-dichloro-1,3,3-trimethylcyclopropyl)-2,2,2-trifluoroethoxy]-5-(fluoromethyl)-2-methylphenyl}-N-methyl-N-propylmethanimidamide
null
null
null
InChI=1S/C31H30FN3O6/c1-31(2,3)41-30(39)19-5-8-21(9-6-19)33-28(37)23-12-4-18(14-24(23)32)16-35(22-10-11-22)29(38)20-7-13-25-26(15-20)40-17-27(36)34-25/h4-9,12-15,22H,10-11,16-17H2,1-3H3,(H,33,37)(H,34,36)
BJHUOKJJBUTWJP-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=CC=C(NC(=O)C2=C(F)C=C(CN(C3CC3)C(=O)C3=CC=C4NC(=O)COC4=C3)C=C2)C=C1
C31H30FN3O6
null
null
tert-butyl 4-(4-{[N-cyclopropyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)formamido]methyl}-2-fluorobenzamido)benzoate
null
null
null
InChI=1S/C21H23N3O3/c1-14(2)22-20-18(10-7-15-5-8-17(26-3)9-6-15)23-19-13-16(21(25)27-4)11-12-24(19)20/h5-14,22H,1-4H3
BJHUXSYDFJPYSH-UHFFFAOYSA-N
COC(=O)C1=CC2=NC(C=CC3=CC=C(OC)C=C3)=C(NC(C)C)N2C=C1
C21H23N3O3
null
null
methyl 2-[2-(4-methoxyphenyl)ethenyl]-3-[(propan-2-yl)amino]imidazo[1,2-a]pyridine-7-carboxylate
null
null
null
InChI=1S/C53H31N3O2/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)52-54-51(34-15-5-2-6-16-34)55-53(56-52)44-31-47-48(40-19-9-11-21-45(40)57-47)43-30-37(27-28-39(43)44)42-29-36-17-7-8-18-38(36)50-49(42)41-20-10-12-22-46(41)58-50/h1-31H
ANGDYRVPWIDQPK-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=C(C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C21)C1=C2C(OC3=CC=CC=C23)=C2C=CC=CC2=C1
C53H31N3O2
O1C2=CC=CC=C2C2=C1C=C(C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C21)C1=C2C(OC3=CC=CC=C23)=C2C=CC=CC2=C1
null
2-{[1,1'-biphenyl]-4-yl}-4-(4-{17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-9-yl}-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C24H27ClN6O2/c1-4-30-13-12-19-17(10-11-21(25)23(19)30)15(2)26-33-14-20-18(16-8-9-16)6-5-7-22(20)31-24(32)29(3)27-28-31/h5-7,10-11,16H,4,8-9,12-14H2,1-3H3
ANGGADWOOXRRTR-UHFFFAOYSA-N
CCN1CCC2=C(C=CC(Cl)=C12)C(C)=NOCC1=C(C=CC=C1C1CC1)N1N=NN(C)C1=O
C24H27ClN6O2
null
null
1-{2-[({[1-(7-chloro-1-ethyl-2,3-dihydro-1H-indol-4-yl)ethylidene]amino}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H11F3N2OS/c1-21-13-18-11(7-2-3-10(20)9(15)6-7)8-4-5-14(16,17)12(8)19-13/h2-3,6,20H,4-5H2,1H3
ANGGMSBAOWYGPC-UHFFFAOYSA-N
CSC1=NC(=C2CCC(C2=N1)(F)F)C3=CC(=C(C=C3)O)F
C14H11F3N2OS
CSC1=NC(=C2CCC(C2=N1)(F)F)C3=CC(=C(C=C3)O)F
4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-2-fluorophenol
4-[7,7-difluoro-2-(methylsulfanyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]-2-fluorophenol
null
null
null
InChI=1S/C25H28N6O3/c1-7-18-9-8-10-21(31-25(32)29(5)27-28-31)20(18)15-34-22-12-11-19(13-23(22)33-6)30-14-17(4)26-24(30)16(2)3/h7-14,16H,1,15H2,2-6H3
ANGGQJWMANUXRD-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=CC(=C1)N1C=C(C)N=C1C(C)C
C25H28N6O3
null
null
1-[3-ethenyl-2-({2-methoxy-4-[4-methyl-2-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C58H39N3/c1-5-16-40(17-6-1)42-28-33-48(34-29-42)61(47-23-11-4-12-24-47)49-35-30-45(31-36-49)58-52-37-32-43-20-13-14-25-50(43)56(52)57-51(26-15-27-53(57)60-58)55-39-46(41-18-7-2-8-19-41)38-54(59-55)44-21-9-3-10-22-44/h1-39H
ANGHHCJMUBCYBN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=NC6=CC=CC(=C6C7=C5C=CC8=CC=CC=C87)C9=CC(=CC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
C58H39N3
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=NC6=CC=CC(=C6C7=C5C=CC8=CC=CC=C87)C9=CC(=CC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
N-[4-[1-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]phenyl]-N,4-diphenylaniline
N-{4-[1-(4,6-diphenylpyridin-2-yl)benzo[k]phenanthridin-6-yl]phenyl}-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C17H15F4NO/c1-10(2)23-13-6-4-12(5-7-13)11(3)16-14(17(19,20)21)8-22-9-15(16)18/h4-10H,3H2,1-2H3
ANGLMANRPJMVLK-UHFFFAOYSA-N
CC(C)OC1=CC=C(C=C1)C(=C)C1=C(F)C=NC=C1C(F)(F)F
C17H15F4NO
CC(C)OC1=CC=C(C=C1)C(=C)C1=C(F)C=NC=C1C(F)(F)F
null
3-fluoro-4-{1-[4-(propan-2-yloxy)phenyl]ethenyl}-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C10H14N4O5S/c1-13-5-4-6(19-10(16)18-3)14(9(13)15)8-11-7(17-2)12-20-8/h6H,4-5H2,1-3H3
ANGMVQZNHCIPJW-UHFFFAOYSA-N
COC(=O)OC1CCN(C)C(=O)N1C1=NC(OC)=NS1
C10H14N4O5S
null
null
3-(3-methoxy-1,2,4-thiadiazol-5-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl methyl carbonate
null
null
null
InChI=1S/C13H17N3O3S2/c1-19-12-4-2-10(3-5-12)8-14-16-13(20)15-11-6-7-21(17,18)9-11/h2-5,8,11H,6-7,9H2,1H3,(H2,15,16,20)
ANGNMYHLYVPNQE-UHFFFAOYSA-N
COC1=CC=C(C=C1)C=NNC(=S)NC2CCS(=O)(=O)C2
C13H17N3O3S2
COC1=CC=C(C=C1)C=NNC(=S)NC2CCS(=O)(=O)C2
1-(1,1-dioxothiolan-3-yl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
3-(1,1-dioxo-1λ⁶-thiolan-3-yl)-1-{[(4-methoxyphenyl)methylidene]amino}thiourea
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001208","CHEMONTID:0000233","CHEMONTID:0000505","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C27H37NO5/c1-30-26-13-12-21(16-27(26)31-2)24(29)19-33-25-11-7-6-10-23(25)28-15-14-22(17-28)32-18-20-8-4-3-5-9-20/h3-5,8-9,12-13,16,22-25,29H,6-7,10-11,14-15,17-19H2,1-2H3/t22-,23-,24+,25-/m1/s1
ANGQOLQKWPYTFL-ZKGSSEMHSA-N
COC1=C(OC)C=C(C=C1)[C@@H](O)CO[C@@H]1CCCC[C@H]1N1CC[C@H](C1)OCC1=CC=CC=C1
C27H37NO5
null
null
(1R)-2-{[(1R,2R)-2-[(3R)-3-(benzyloxy)pyrrolidin-1-yl]cyclohexyl]oxy}-1-(3,4-dimethoxyphenyl)ethan-1-ol
null
null
null
InChI=1S/C19H15Cl3OS2/c1-10-5-15(21)13(11-3-4-14(20)16(22)6-11)7-12(10)19-17(23)8-25-9-18(19)24-2/h3-7H,8-9H2,1-2H3
ANGSZCLRZGVCBQ-UHFFFAOYSA-N
CSC1=C(C(=O)CSC1)C1=CC(=C(Cl)C=C1C)C1=CC(Cl)=C(Cl)C=C1
C19H15Cl3OS2
null
null
5-(methylsulfanyl)-4-{3',4',6-trichloro-4-methyl-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C13H11FN2O3/c14-10-1-3-11(4-2-10)15-8-9-7-12(16(18)19)5-6-13(9)17/h1-7,15,17H,8H2
ANGXYFNBTULHEG-UHFFFAOYSA-N
OC1=CC=C(C=C1CNC1=CC=C(F)C=C1)[N](=O)=O
C13H11FN2O3
OC1=CC=C(C=C1CNC1=CC=C(F)C=C1)N(=O)=O
2-[(4-fluoroanilino)methyl]-4-nitrophenol
2-{[(4-fluorophenyl)amino]methyl}-4-nitrophenol
{"alternativeParents":["CHEMONTID:0000141","CHEMONTID:0000036","CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0002673","CHEMONTID:0004612","CHEMONTID:0002458","CHEMONTID:0004646","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000386...
null
null
InChI=1S/C47H68N10O13S2/c1-22(2)37(56-42(64)34(54-44(66)36(48)25(5)58)19-28-20-49-31-11-9-8-10-30(28)31)45(67)52-32(16-17-72-7)40(62)57-38(26(6)59)46(68)55-35(21-71)43(65)50-23(3)39(61)53-33(41(63)51-24(4)47(69)70)18-27-12-14-29(60)15-13-27/h8-15,20,22-26,32-38,49,58-60,71H,16-19,21,48H2,1-7H3,(H,50,65)(H,51,63)(H,52,6...
ANGYYGNSQWHFIP-BBUGSJOKSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C47H68N10O13S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanoic acid
null
null
null
InChI=1S/C30H25ClFN3O/c31-24-13-11-21(12-14-24)26(27(17-33)23-7-4-8-25(32)15-23)16-29(34-18-20-5-2-1-3-6-20)28-19-35-36-30(28)22-9-10-22/h1-8,11-15,19,22,26-27H,9-10,16,18H2
ANHDWPOMROMUIS-UHFFFAOYSA-N
FC1=CC=CC(=C1)C(C#N)C(CC(=NCC1=CC=CC=C1)C1=C(ON=C1)C1CC1)C1=CC=C(Cl)C=C1
C30H25ClFN3O
null
null
5-(benzylimino)-3-(4-chlorophenyl)-5-(5-cyclopropyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)pentanenitrile
null
null
null
InChI=1S/C23H19Br2F3N4O3/c1-3-5-14-11-35-21(20(14)23(26,27)28)13-8-9-19(17(25)10-13)34-12-15-16(24)6-4-7-18(15)32-22(33)31(2)29-30-32/h4,6-11H,3,5,12H2,1-2H3
ANHIAAYHFLEQQU-UHFFFAOYSA-N
CCCC1=COC(=C1C(F)(F)F)C1=CC(Br)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C23H19Br2F3N4O3
null
null
1-[3-bromo-2-({2-bromo-4-[4-propyl-3-(trifluoromethyl)furan-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H75N13O15/c1-24(52-45(72)37(26(3)64)59-41(68)32(14-7-9-17-49)54-39(66)29(50)21-61)38(65)58-35(23-63)46(73)60-18-10-15-36(60)44(71)56-33(19-27-20-51-30-12-5-4-11-28(27)30)42(69)55-31(13-6-8-16-48)40(67)57-34(22-62)43(70)53-25(2)47(74)75/h4-5,11-12,20,24-26,29,31-37,51,61-64H,6-10,13-19,21-23,48-50H2,1-3H3,(H...
ANHIYVVNKXEOQZ-RYLGFKAASA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C47H75N13O15
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]-3-hydroxybutanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxypropanamido]propanoic acid
null
null
null
InChI=1S/C21H19N3O9/c1-12(32-20(25)14-7-15(23(27)28)9-16(8-14)24(29)30)19-17-11-31-21(26)18(17)22(33-19)10-13-5-3-2-4-6-13/h2-9,12,17-19H,10-11H2,1H3/t12-,17-,18-,19-/m0/s1
ANHJEYDLWHLVDB-TUCQFJRYSA-N
[H][C@]1(ON(CC2=CC=CC=C2)[C@]2([H])C(=O)OC[C@]12[H])[C@H](C)OC(=O)C1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O
C21H19N3O9
null
null
(1S)-1-[(3R,3aR,6aS)-1-benzyl-6-oxo-hexahydrofuro[3,4-c][1,2]oxazol-3-yl]ethyl 3,5-dinitrobenzoate
null
null
null
InChI=1S/C16H13ClF3N3O5/c1-23(26-6-5-15(18,19)20)16(25)12-10(27-13(16)24)3-2-4-11(12)28-14-21-7-9(17)8-22-14/h2-4,7-8,25H,5-6H2,1H3
ANHRLLSIBQWXBU-UHFFFAOYSA-N
CN(OCCC(F)(F)F)C1(O)C(=O)OC2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C16H13ClF3N3O5
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-hydroxy-3-[methyl(3,3,3-trifluoropropoxy)amino]-2,3-dihydro-1-benzofuran-2-one
null
null
null
InChI=1S/C33H18F6O6/c34-32(35,36)31(33(37,38)39,21-7-1-17(2-8-21)13-19-5-11-23-25(15-19)29(42)44-27(23)40)22-9-3-18(4-10-22)14-20-6-12-24-26(16-20)30(43)45-28(24)41/h1-12,15-16H,13-14H2
ANHSQXUYBCTYKL-UHFFFAOYSA-N
FC(F)(F)C(C1=CC=C(CC2=CC=C3C(=O)OC(=O)C3=C2)C=C1)(C1=CC=C(CC2=CC=C3C(=O)OC(=O)C3=C2)C=C1)C(F)(F)F
C33H18F6O6
null
null
5-{[4-(2-{4-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)methyl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl}-1,3-dihydro-2-benzofuran-1,3-dione
null
null
null
InChI=1S/C31H38N6O2/c1-17(2)37-24(15-16-32-37)30(38)34-29(25(18-3-4-18)19-5-6-19)31(39)33-23-13-11-20(12-14-23)26-27(21-7-8-21)35-36-28(26)22-9-10-22/h11-19,21-22,25,29H,3-10H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)/t29-/m1/s1
ANHUTVRLOLKPNZ-GDLZYMKVSA-N
CC(C)N1N=CC=C1C(=O)N[C@H](C(C1CC1)C1CC1)C(=O)NC1=CC=C(C=C1)C1=C(NN=C1C1CC1)C1CC1
C31H38N6O2
null
null
(2R)-3,3-dicyclopropyl-N-[4-(3,5-dicyclopropyl-1H-pyrazol-4-yl)phenyl]-2-{[1-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
null
null
null
InChI=1S/C59H89N19O22S/c1-28(79)47(56(97)75-37(58(99)100)22-29-8-3-2-4-9-29)76-43(83)25-67-49(90)32(15-18-45(85)86)72-55(96)38-11-6-21-78(38)57(98)39-12-7-20-77(39)44(84)26-68-50(91)35(23-42(63)82)73-54(95)36(24-46(87)88)74-51(92)31(10-5-19-66-59(64)65)70-53(94)34(14-17-41(62)81)71-52(93)33(13-16-40(61)80)69-48(89)30(6...
ANHWBBBNQFQHKY-AGOPOILASA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C59H89N19O22S
CC(O)C(NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O
null
(4S)-4-{[(2S)-1-[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-[({[(1S,2R)-1-{[(1S)-1-carboxy-2-phe...
null
null
null
InChI=1S/C18H16BrClFN3O5/c1-8(2)24-18(28)13(15(16(20)22-24)29-10(4)26)17(27)23(9(3)25)12-7-5-6-11(21)14(12)19/h5-8H,1-4H3
ANHWRKQPBATVGB-UHFFFAOYSA-N
CC(C)N1N=C(Cl)C(OC(C)=O)=C(C(=O)N(C(C)=O)C2=C(Br)C(F)=CC=C2)C1=O
C18H16BrClFN3O5
null
null
5-{[N-(2-bromo-3-fluorophenyl)acetamido]carbonyl}-3-chloro-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C17H13F3IN7O3S/c1-3-32(30,31)14-12(24-15-23-11(21)5-6-27(14)15)9-8-22-16(26(2)13(9)29)28-7-4-10(25-28)17(18,19)20/h4-8H,3H2,1-2H3
ANHXIHXKPCHDAY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)C1=CN=C(N2C=CC(=N2)C(F)(F)F)N(C)C1=O
C17H13F3IN7O3S
null
null
5-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-3-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C55H90N19O19PS/c1-29(76)44(56)51(86)70-36(15-9-20-63-55(59)60)52(87)74-21-10-16-41(74)50(85)72-39(27-75)49(84)69-35(17-22-95-3)47(82)71-38(23-31-24-64-33-12-5-4-11-32(31)33)48(83)73-40(28-93-94(90,91)92)46(81)66-25-42(78)67-34(14-8-19-62-54(57)58)45(80)65-26-43(79)68-37(53(88)89)13-6-7-18-61-30(2)77/h4-5,11-12...
ANHXIWPTURNLRG-WWSCCMJHSA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO[P](O)(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(O)=O
C55H90N19O19PS
null
null
(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-(1H-indol-3-yl)propanamido]-3-(phosphonooxy)propanamido]acetamido}-5-carbamimidamidopentanamido]acetamid...
null
null
null
InChI=1S/C23H22BrClF5N5O4S2/c1-4-32-12-35(19-21(41(38,39)33(5-2)6-3)34-11-13(24)7-8-18(34)31-19)20(36)14-9-17(15(25)10-16(14)32)40(37)23(29,30)22(26,27)28/h7-11H,4-6,12H2,1-3H3
ANHZEQDRSGXGGH-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(CC)C2=CC(Cl)=C(C=C2C1=O)[S](=O)C(F)(F)C(F)(F)F
C23H22BrClF5N5O4S2
null
null
6-bromo-2-[7-chloro-1-ethyl-4-oxo-6-(1,1,2,2,2-pentafluoroethanesulfinyl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N,N-diethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C50H77N11O15/c1-9-26(6)40(59-37(63)23-53-44(69)34(18-25(4)5)56-43(68)32(51)20-30-22-52-24-54-30)49(74)61-42(28(8)11-3)47(72)55-33(16-17-38(64)65)45(70)57-35(21-39(66)67)46(71)60-41(27(7)10-2)48(73)58-36(50(75)76)19-29-12-14-31(62)15-13-29/h12-15,22,24-28,32-36,40-42,62H,9-11,16-21,23,51H2,1-8H3,(H,52,54)(H,53,...
ANHZZCKOBSNQQG-WDMWLKSCSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C50H77N11O15
null
null
(4S)-4-[(2S,3S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]acetamido}-3-methylpentanamido]-3-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H17NO4/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-17-12-6-4-5-7-13(12)18/h4-10,18H,1-3H3
ANIAFHGXDQETNP-UHFFFAOYSA-N
COC1=CC(C=NC2=C(O)C=CC=C2)=CC(OC)=C1OC
C16H17NO4
COC1=CC(=CC(=C1OC)OC)C=NC2=CC=CC=C2O
2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenol
2-{[(3,4,5-trimethoxyphenyl)methylidene]amino}phenol
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004150"],"class":"CHEMONTID:0002341","directparent":"CHEMONTID:0000138","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C32H34ClN3O4/c1-6-23(7-2)31(39)40-30(26-15-13-22(21-34)14-16-26)35(28(37)25-17-19-27(33)20-18-25)36(32(3,4)5)29(38)24-11-9-8-10-12-24/h8-20,23,30H,6-7H2,1-5H3
ANIALFHMMNCOBP-UHFFFAOYSA-N
CCC(CC)C(=O)OC(N(N(C(=O)C1=CC=CC=C1)C(C)(C)C)C(=O)C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C#N
C32H34ClN3O4
null
null
[N-tert-butyl-N'-(4-chlorobenzoyl)-1-phenylformohydrazido](4-cyanophenyl)methyl 2-ethylbutanoate
null
null
null
InChI=1S/C12H12F3N5O4S/c1-16-25(22,6-8(21)23-2)5-7-3-4-17-9(18-7)10-19-11(24-20-10)12(13,14)15/h3-4H,5-6H2,1-2H3
ANIDOPGEACTFGX-UHFFFAOYSA-N
COC(=O)C[S](=O)(CC1=NC(=NC=C1)C1=NOC(=N1)C(F)(F)F)=NC
C12H12F3N5O4S
null
null
methyl 2-[(methylimino)(oxo)({2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl}methyl)-λ⁶-sulfanyl]acetate
null
null
null
InChI=1S/C18H21N5O2/c1-11-4-5-15(12(2)8-11)23-10-14-16(21-23)19-18(20-17(14)24)22-7-6-13(9-22)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,19,20,21,24)
ANIFUJVUVNRHST-UHFFFAOYSA-N
CC1=CC(=C(C=C1)N2C=C3C(=O)NC(=NC3=N2)N4CCC(C4)OC)C
C18H21N5O2
CC1=CC(=C(C=C1)N2C=C3C(=O)NC(=NC3=N2)N4CCC(C4)OC)C
2-(2,4-dimethylphenyl)-6-(3-methoxypyrrolidin-1-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
2-(2,4-dimethylphenyl)-6-(3-methoxypyrrolidin-1-yl)-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
null
null
null
InChI=1S/C13H5F5N6O3/c14-9-2-10(15)23(22-9)11-8(1-6(3-19-11)13(16,17)18)27-12-20-4-7(5-21-12)24(25)26/h1-5H
ANIGLJVZMOTLDS-UHFFFAOYSA-N
FC1=NN(C(F)=C1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=N1)C(F)(F)F
C13H5F5N6O3
null
null
2-{[2-(3,5-difluoro-1H-pyrazol-1-yl)-5-(trifluoromethyl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C17H14ClF5N2O3/c1-2-26-5-6-27-12-9-24-8-11(18)15(12)14(16(19)20)10-3-4-25-13(7-10)28-17(21,22)23/h3-4,7-9H,2,5-6H2,1H3
ANIGPKOACRXCHV-UHFFFAOYSA-N
CCOCCOC1=CN=CC(Cl)=C1C(=C(F)F)C1=CC=NC(OC(F)(F)F)=C1
C17H14ClF5N2O3
null
null
3-chloro-4-{2,2-difluoro-1-[2-(trifluoromethoxy)pyridin-4-yl]ethenyl}-5-(2-ethoxyethoxy)pyridine
null
null
null
InChI=1S/C69H119N25O21S2/c1-33(2)51(63(110)86-39(14-10-25-80-69(76)77)55(102)83-38(13-9-24-79-68(74)75)56(103)90-46(31-116)66(113)94-26-11-15-47(94)67(114)115)92-64(111)52(34(3)4)91-59(106)42(18-21-50(99)100)87-65(112)53(35(5)96)93-60(107)43(22-27-117-6)85-61(108)44(28-36-29-78-32-81-36)88-57(104)41(17-20-49(73)98)84-6...
ANIGPLWFEIPBIM-UHTGNXGESA-N
CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
C69H119N25O21S2
null
null
(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2,6-diaminohexanamido]butanamido]-3-hydroxypropanamido]butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamid...
null
null
null
InChI=1S/C23H21N7O4S/c1-13-19(20(30-34-13)14-6-5-7-15(10-14)21(24)25)23(31)29-16-11-27-22(28-12-16)17-8-3-4-9-18(17)35(32,33)26-2/h3-12,26H,1-2H3,(H3,24,25)(H,29,31)
ANIIUSPRNIKESZ-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(C)ON=C2C2=CC(=CC=C2)C(N)=N)C=N1
C23H21N7O4S
null
null
3-(3-carbamimidoylphenyl)-5-methyl-N-{2-[2-(methylsulfamoyl)phenyl]pyrimidin-5-yl}-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C25H20ClF5N4O2S2/c1-12-8-21(13-6-7-13)38-22(12)14-9-16(25(29,30)31)19(10-17(14)26)37-11-15-18(35-24(36)34(2)32-33-35)4-3-5-20(15)39-23(27)28/h3-5,8-10,13,23H,6-7,11H2,1-2H3
ANIIYSRVIWGCIA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(C)C=C(S3)C3CC3)C(Cl)=C2)C(F)(F)F)C(SC(F)F)=CC=C1
C25H20ClF5N4O2S2
null
null
1-(2-{[5-chloro-4-(5-cyclopropyl-3-methylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30ClNOS/c1-25(2,20-12-13-21-27)30(29)28-26(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,28H,12-13,20-21H2,1-2H3/t30-/m0/s1
ANIRWGJUOFDTRL-PMERELPUSA-N
CC(C)(CCCCCl)[S@](=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C26H30ClNOS
CC(C)(CCCCCl)S(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
(S)-6-chloro-2-methyl-N-(triphenylmethyl)hexane-2-sulfinamide
null
null
null
InChI=1S/C15H20/c1-5-6-7-8-13-9-11-14(12-10-13)15(2,3)4/h5-7,9-12H,1,8H2,2-4H3/b7-6+
ANISNUJVVNEZQB-VOTSOKGWSA-N
CC(C)(C)C1=CC=C(C\C=C\C=C)C=C1
C15H20
CC(C)(C)C1=CC=C(CC=CC=C)C=C1
null
1-tert-butyl-4-[(2E)-penta-2,4-dien-1-yl]benzene
null
null
null
InChI=1S/C18H20ClF8NO3S/c1-4-28-14(29)13(15(2,3)10-5-6-12(20)11(19)9-10)32(30,31)8-7-16(21,22)17(23,24)18(25,26)27/h5-6,9,13H,4,7-8H2,1-3H3,(H,28,29)
ANIXJTONAOPEDY-UHFFFAOYSA-N
CCNC(=O)C(C(C)(C)C1=CC(Cl)=C(F)C=C1)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C18H20ClF8NO3S
CCNC(=O)C(C(C)(C)C1=CC(Cl)=C(F)C=C1)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
null
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-3-methylbutanamide
null
null
null
InChI=1S/C22H24O3/c1-3-24-22(23)20-14-21(18-11-9-16(2)10-12-18)25-15-19(20)13-17-7-5-4-6-8-17/h4-12,14,19-20H,3,13,15H2,1-2H3/t19-,20+/m0/s1
ANJCBISNMYSGIV-MYKRFBFLSA-N
CCOC(=O)[C@@H]1C=C(OC[C@@H]1CC1=CC=CC=C1)C1=CC=C(C)C=C1
C22H24O3
CCOC(=O)C1C=C(OCC1CC1=CC=CC=C1)C1=CC=C(C)C=C1
null
ethyl (3R,4S)-3-benzyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyran-4-carboxylate
null
null
null
InChI=1S/C21H16F2N6/c22-14-3-4-18-16(9-14)21(27-12-26-18)29-7-5-17-13(11-29)8-15(10-25-17)28-19-2-1-6-24-20(19)23/h1-4,6,8-10,12,28H,5,7,11H2
ANJJZEADLDSGLR-UHFFFAOYSA-N
C1CN(CC2=C1N=CC(=C2)NC3=C(N=CC=C3)F)C4=NC=NC5=C4C=C(C=C5)F
C21H16F2N6
C1CN(CC2=C1N=CC(=C2)NC3=C(N=CC=C3)F)C4=NC=NC5=C4C=C(C=C5)F
N-(2-fluoro-3-pyridinyl)-6-(6-fluoroquinazolin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-3-amine
N-(2-fluoropyridin-3-yl)-6-(6-fluoroquinazolin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine
null
null
null
InChI=1S/C20H24N2O2/c1-17-8-6-9-18(14-17)22(13-7-12-21)15-20(23-2)16-24-19-10-4-3-5-11-19/h3-6,8-11,14,20H,7,13,15-16H2,1-2H3
ANJKUUPQKLFKCM-UHFFFAOYSA-N
COC(COC1=CC=CC=C1)CN(CCC#N)C1=CC(C)=CC=C1
C20H24N2O2
null
null
3-[(2-methoxy-3-phenoxypropyl)(3-methylphenyl)amino]propanenitrile
null
null
null
InChI=1S/C29H28F2N2O3S/c1-2-3-4-8-14-26-32-18-21(29(36)33(26)23-17-19(30)15-16-22(23)31)28(35)27-24(34)12-9-13-25(27)37-20-10-6-5-7-11-20/h5-7,10-11,15-18H,2-4,8-9,12-14H2,1H3
ANJMVSRFENQTRF-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1=C(F)C=CC(F)=C1
C29H28F2N2O3S
null
null
3-(2,5-difluorophenyl)-2-hexyl-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C32H38N12O2S2/c1-48(45,46)30-28-26(44(40-30)24-12-6-7-21(15-24)29-38-39-31(33)47-29)18-41(20-37-28)32-35-16-25(17-36-32)42-14-13-34-27(42)19-43(22-8-2-3-9-22)23-10-4-5-11-23/h6-7,12-17,22-23,37H,2-5,8-11,18-20H2,1H3,(H2,33,39)
ANJOZKRXNNXPID-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C2=C1NCN(C2)C1=NC=C(C=N1)N1C=CN=C1CN(C1CCCC1)C1CCCC1)C1=CC(=CC=C1)C1=NN=C(N)S1
C32H38N12O2S2
null
null
5-{3-[6-(5-{2-[(dicyclopentylamino)methyl]-1H-imidazol-1-yl}pyrimidin-2-yl)-3-methanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C9H9NO2S/c1-5-10-6-3-7(11)8(12-2)4-9(6)13-5/h3-4,11H,1-2H3
ANJPXVQARZUVPF-UHFFFAOYSA-N
CC1=NC2=CC(=C(C=C2S1)OC)O
C9H9NO2S
CC1=NC2=CC(=C(C=C2S1)OC)O
6-methoxy-2-methyl-1,3-benzothiazol-5-ol
6-methoxy-2-methyl-1,3-benzothiazol-5-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["1,3-benzothiazole","Anisole","Phenol ether","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzen...
{"tw":1,"jp":1,"cn":1,"ep":2,"us":1}
null
InChI=1S/C25H31ClFNO4/c1-4-13-32-22-12-10-16(15-23(22)30-2)18-7-5-6-8-21(18)28-25(29)24(31-3)17-9-11-19(26)20(27)14-17/h9-12,14-15,18,21,24H,4-8,13H2,1-3H3,(H,28,29)
ANJQVAILYPXMPJ-UHFFFAOYSA-N
CCCOC1=C(OC)C=C(C=C1)C1CCCCC1NC(=O)C(OC)C1=CC(F)=C(Cl)C=C1
C25H31ClFNO4
null
null
2-(4-chloro-3-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-propoxyphenyl)cyclohexyl]acetamide
null
null
null
InChI=1S/C6H7NO/c7-3-4-1-2-5-6(4)8-5/h4-6H,1-2H2
ANKDFHRNKSGHID-UHFFFAOYSA-N
C1CC2C(C1C#N)O2
C6H7NO
C1CC2C(C1C#N)O2
6-oxabicyclo[3.1.0]hexane-2-carbonitrile
6-oxabicyclo[3.1.0]hexane-2-carbonitrile
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002012","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","substituents":["Oxane","Oxacycle","Nitrile","Ca...
{"us":2}
null
InChI=1S/C20H33N5O9/c1-5-6-7-13(2)18(28)33-19(17(27)23-22-14(3)26)34-20(29)24(4)16(11-25(30)31)21-10-15-8-9-32-12-15/h11,13,15,19,21H,5-10,12H2,1-4H3,(H,22,26)(H,23,27)/b16-11+
ANKFGYWWYIEBDP-LFIBNONCSA-N
CCCCC(C)C(=O)OC(OC(=O)N(C)C(\NCC1CCOC1)=C\[N](=O)=O)C(=O)NNC(C)=O
C20H33N5O9
null
null
(N'-acetylhydrazinecarbonyl)({methyl[(E)-2-nitro-1-{[(oxolan-3-yl)methyl]amino}ethenyl]carbamoyl}oxy)methyl 2-methylhexanoate
null
null
null
InChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27)14-13-16-23-20(21)22/h17H,2-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)
ANKFOZDLPDQNEO-UHFFFAOYSA-N
CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O
C20H40N4O3
CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O
5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoic acid
5-carbamimidamido-2-tetradecanamidopentanoic acid
{"alternativeParents":["CHEMONTID:0001096","CHEMONTID:0000262","CHEMONTID:0001663","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002402","intermediateNodes":["CHEMONTID:0000347",...
{"ep":1,"us":5,"wo":1}
null
InChI=1S/C26H30FN3O5/c1-7-35-23(32)17-12-15(2)21-20(13-17)29(14-16(3)18-10-8-9-11-19(18)27)25(34)30(22(21)31)26(4,5)24(33)28-6/h8-13,16H,7,14H2,1-6H3,(H,28,33)
ANKIKKGVMYZEMU-UHFFFAOYSA-N
CCOC(=O)C1=CC(C)=C2C(=O)N(C(=O)N(CC(C)C3=C(F)C=CC=C3)C2=C1)C(C)(C)C(=O)NC
C26H30FN3O5
null
null
ethyl 1-[2-(2-fluorophenyl)propyl]-5-methyl-3-[1-methyl-1-(methylcarbamoyl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
null
null
null
InChI=1S/C50H30N4S/c1-3-15-32(16-4-1)50-51-47(49-48(52-50)38-23-10-12-25-45(38)55-49)33-17-13-20-35(28-33)54-41-24-11-9-22-37(41)39-29-44-40(30-43(39)54)46-36-21-8-7-14-31(36)26-27-42(46)53(44)34-18-5-2-6-19-34/h1-30H
ANKMRWDZWRBIOH-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=C1C1=CC=CC=C1C=C2)C1=CC=CC=C1)C1=CC=CC=C1
C50H30N4S
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=C1C1=CC=CC=C1C=C2)C1=CC=CC=C1)C1=CC=CC=C1
null
12-phenyl-22-(3-{4-phenyl-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-12,22-diazahexacyclo[11.11.0.0²,¹¹.0³,⁸.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
null
null
null
InChI=1S/C18H8ClF6IN2O2/c19-14-11(18(23,24)25)1-7(2-13(14)26)16-10(5-28(6-29)27-16)17(30)9-3-8(20)4-12(21)15(9)22/h1-5,29H,6H2
ANKNSLGPJGGNCS-UHFFFAOYSA-N
OCN1C=C(C(=O)C2=C(F)C(F)=CC(F)=C2)C(=N1)C1=CC(=C(Cl)C(I)=C1)C(F)(F)F
C18H8ClF6IN2O2
null
null
{3-[4-chloro-3-iodo-5-(trifluoromethyl)phenyl]-4-(2,3,5-trifluorobenzoyl)-1H-pyrazol-1-yl}methanol
null
null
null
InChI=1S/C16H17FN6O/c17-14-6-5-11(8-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)7-18/h5-6,8-10,13H,1-4H2,(H2,19,24)(H,21,22)
ANKOZXHLPYNOMM-UHFFFAOYSA-N
C1CCC(C(C1)C#N)N2C=C(C(=N2)NC3=CN=C(C=C3)F)C(=O)N
C16H17FN6O
C1CCC(C(C1)C#N)N2C=C(C(=N2)NC3=CN=C(C=C3)F)C(=O)N
1-(2-cyanocyclohexyl)-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
1-(2-cyanocyclohexyl)-3-[(6-fluoropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"...
{"jp":2,"us":2,"wo":1}
null
InChI=1S/C25H20ClNO2S/c1-16-24(19-12-14-20(26)15-13-19)30-25(27-16)21(22(28)17-8-4-2-5-9-17)23(29)18-10-6-3-7-11-18/h2-16,24,27H,1H3/t16-,24+/m1/s1
ANKRLXNKNWKUEL-GYCJOSAFSA-N
C[C@H]1NC(S[C@@H]1C1=CC=C(Cl)C=C1)=C(C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C25H20ClNO2S
null
null
2-[(4R,5R)-5-(4-chlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]-1,3-diphenylpropane-1,3-dione
null
null
null
InChI=1S/C17H24N2O/c1-14(20)15-6-8-17(9-7-15)19-12-10-18(11-13-19)16-4-2-3-5-16/h6-9,16H,2-5,10-13H2,1H3
ANKUMQNFMYJHOM-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)N1CCN(CC1)C1CCCC1
C17H24N2O
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3CCCC3
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethan-1-one
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0000119","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000284","CHEMONTID:0003357","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003...
{"no":1,"jp":2,"wo":2,"cn":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C49H41NO/c1-31-22-36(47-50-45-14-8-9-15-46(45)51-47)17-19-40(31)35-16-20-41-42-21-18-39(48-28-32-23-33(29-48)25-34(24-32)30-48)27-44(42)49(43(41)26-35,37-10-4-2-5-11-37)38-12-6-3-7-13-38/h2-22,26-27,32-34H,23-25,28-30H2,1H3
ANKVSYRDLXJLCY-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=NC2=CC=CC=C2O1)C1=CC=C2C3=CC=C(C=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2
C49H41NO
null
null
2-{4-[7-(adamantan-1-yl)-9,9-diphenyl-9H-fluoren-2-yl]-3-methylphenyl}-1,3-benzoxazole
null
null
null
InChI=1S/2C28H30N3.C26H26N3.Ir/c2*1-19(2)24-11-8-12-25(20(3)4)28(24)31-16-15-30(18-31)23-13-14-26(29-17-23)27-21(5)9-7-10-22(27)6;1-16(2)14-18-11-12-23-24(20(18)15-17(3)4)25-19(8-7-13-27-25)26-28-21-9-5-6-10-22(21)29(23)26;/h2*7-12,14-17,19-20H,1-6H3;5-7,9-13,16-17H,14-15H2,1-4H3;/q2*-3;-1;+7
ANKYKEPFTASHQW-UHFFFAOYSA-N
C1(C2=C(C)C=CC=C2C)=NC=C2[C-]([Ir+7]34(=[C--]5N(C=CN5C5=C(C=CC=C5C(C)C)C(C)C)C5=CN=C(C6=C(C)C=CC=C6C)C=[C-]35)([C-]3=CC=NC5=C3C3=[N]4C4=CC=CC=C4N3C3=CC=C(C(=C53)CC(C)C)CC(C)C)=[C--]3N2C=CN3C2=C(C=CC=C2C(C)C)C(C)C)=C1
C82H86IrN9
null
null
5',5''-bis[2,6-bis(propan-2-yl)phenyl]-10',10''-bis(2,6-dimethylphenyl)-12,13-bis(2-methylpropyl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':1,7''-bis([2,5,11]triaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10''...
null
null
null
InChI=1S/C8H8F4N2/c9-13(10)6-8(14(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2
ANKZMAWAQQDCHG-UHFFFAOYSA-N
FN(F)CC(N(F)F)C1=CC=CC=C1
C8H8F4N2
C1=CC=C(C=C1)C(CN(F)F)N(F)F
N,N,N',N'-tetrafluoro-1-phenylethane-1,2-diamine
[2-(difluoroamino)-2-phenylethyl]difluoroamine
{"alternativeParents":["CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Organic nitrogen compound","Hydrocarbon derivative","Organonitroge...
{"us":1}
null
InChI=1S/C45H71NO11/c1-10-13-26(3)41-29(6)18-19-44(57-41)23-34-21-33(56-44)17-16-28(5)40(55-37-22-36(50-9)38(31(8)53-37)46-25-51-11-2)27(4)14-12-15-32-24-52-42-39(47)30(7)20-35(43(48)54-34)45(32,42)49/h12,14-16,20,26-27,29,31,33-42,46-47,49H,10-11,13,17-19,21-25H2,1-9H3/b14-12+,28-16+,32-15+/t26?,27-,29-,31-,33+,34-,35...
ANLDBJOKQTVFRY-XGWAYHSPSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](NCOCC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)CCC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C45H71NO11
null
null
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5S,6S)-5-[(ethoxymethyl)amino]-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C14H26NO4PSi2/c1-21(2,3)18-15(16)12-14(13-10-8-7-9-11-13)20(17)19-22(4,5)6/h7-12,14,20H,1-6H3/t14-/m1/s1
ANLHYRUJFNYHID-CQSZACIVSA-N
C[Si](C)(C)O[PH](=O)[C@H](C=[N](=O)O[Si](C)(C)C)C1=CC=CC=C1
C14H26NO4PSi2
C[Si](C)(C)OP(=O)C(C=N(=O)O[Si](C)(C)C)C1=CC=CC=C1
null
(2S)-2-phenyl-N-[(trimethylsilyl)oxy]-2-{[(trimethylsilyl)oxy]phosphonoyl}ethanimine oxide
null
null
null
InChI=1S/C21H23ClFN7O4S/c1-29(18(32)11-25-7-8-31)12-4-6-17(15(23)9-12)26-20(33)19-27-21(35(2)34)28-30(19)13-3-5-14(22)16(24)10-13/h3-6,9-10,25,31H,7-8,11,24H2,1-2H3,(H,26,33)
ANLJNOXVIABREH-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(F)=C(NC(=O)C2=NC(=NN2C2=CC(N)=C(Cl)C=C2)[S](C)=O)C=C1
C21H23ClFN7O4S
null
null
1-(3-amino-4-chlorophenyl)-N-(2-fluoro-4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}phenyl)-3-methanesulfinyl-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H21F6N3O2/c24-22(25,26)16-7-2-3-8-17(16)31-21(33)19-15(10-13-32-12-5-11-30-20(19)32)14-6-1-4-9-18(14)34-23(27,28)29/h1-4,6-9,15,19H,5,10-13H2,(H,31,33)
ANLJUQCUCUEJIW-UHFFFAOYSA-N
FC(F)(F)OC1=C(C=CC=C1)C1CCN2CCCN=C2C1C(=O)NC1=C(C=CC=C1)C(F)(F)F
C23H21F6N3O2
null
null
8-[2-(trifluoromethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]-2H,3H,4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-9-carboxamide
null
null
null
InChI=1S/C25H24N4O4/c1-3-16-5-4-6-18(11-16)24-26-12-20(22(30)19-13-27-33-23(19)17-7-8-17)25(31)29(24)10-9-21-28-15(2)14-32-21/h1,4-6,11-13,15,17,21,28H,7-10,14H2,2H3
ANLLGPMVXSNXPQ-UHFFFAOYSA-N
CC1COC(CCN2C(=O)C(=CN=C2C2=CC(=CC=C2)C#C)C(=O)C2=C(ON=C2)C2CC2)N1
C25H24N4O4
null
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-(3-ethynylphenyl)-3-[2-(4-methyl-1,3-oxazolidin-2-yl)ethyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C52H32N2O2/c1-2-12-33(13-3-1)51-44-18-6-9-19-45(44)53-32-35-14-4-5-15-39(35)50(52(51)53)34-22-24-36(25-23-34)54(37-26-28-42-40-16-7-10-20-46(40)55-48(42)30-37)38-27-29-43-41-17-8-11-21-47(41)56-49(43)31-38/h1-32H
ANLWKAQNAZSXRU-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C(=C4C=CC=CC4=CN3C5=CC=CC=C52)C6=CC=C(C=C6)N(C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC2=C(C=C1)C1=CC=CC=C1O2
C52H32N2O2
C1=CC=C(C=C1)C2=C3C(=C4C=CC=CC4=CN3C5=CC=CC=C52)C6=CC=C(C=C6)N(C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC2=C(C=C1)C1=CC=CC=C1O2
N-dibenzofuran-3-yl-N-[4-(12-phenylindolo[1,2-b]isoquinolin-11-yl)phenyl]dibenzofuran-3-amine
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-(4-{12-phenylindolo[1,2-b]isoquinolin-11-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C26H29N5O2/c1-5-18-10-9-13-24(31-26(32)30(4)28-29-31)22(18)17-33-21-14-15-27-23(16-21)25-19(6-2)11-8-12-20(25)7-3/h8-16H,5-7,17H2,1-4H3
ANMAWWSFXRTWSF-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=NC(=C1)C1=C(CC)C=CC=C1CC
C26H29N5O2
null
null
1-[2-({[2-(2,6-diethylphenyl)pyridin-4-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H15ClF4N4O3S/c1-13-31-10-14(11-32-13)12-34-23(36)21(22(35)33-4-5-38-24(33)34)16-6-15(7-18(8-16)37-25(28,29)30)19-3-2-17(27)9-20(19)26/h2-11H,12H2,1H3
ANMBCFNTCKQRDE-UHFFFAOYSA-N
CC1=NC=C(C[N+]2=C3SC=CN3C(=O)[C-](C2=O)C2=CC(=CC(OC(F)(F)F)=C2)C2=C(Cl)C=C(F)C=C2)C=N1
C25H15ClF4N4O3S
null
null
6-[2'-chloro-4'-fluoro-5-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-8-[(2-methylpyrimidin-5-yl)methyl]-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C22H22ClN3O2/c1-13-5-4-6-20(24-13)22-25-19-8-7-16(27-2)12-18(19)21(26-22)14-9-15(23)11-17(10-14)28-3/h4-6,9-11,16H,7-8,12H2,1-3H3
ANMCMSGNIFSGSW-UHFFFAOYSA-N
COC1CCC2=NC(=NC(C3=CC(OC)=CC(Cl)=C3)=C2C1)C1=CC=CC(C)=N1
C22H22ClN3O2
null
null
4-(3-chloro-5-methoxyphenyl)-6-methoxy-2-(6-methylpyridin-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C28H40F3N3O3/c1-6-9-10-14-32-27(36)34-15-21-25(37-17-18(4)5)24(23-19(7-2)12-11-13-20(23)8-3)26(35)33(21)16-22(34)28(29,30)31/h11-13,18,21-22H,6-10,14-17H2,1-5H3,(H,32,36)
ANMISASDRAUSEP-UHFFFAOYSA-N
CCCCCNC(=O)N1CC2N(CC1C(F)(F)F)C(=O)C(=C2OCC(C)C)C1=C(CC)C=CC=C1CC
C28H40F3N3O3
null
null
7-(2,6-diethylphenyl)-8-(2-methylpropoxy)-6-oxo-N-pentyl-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C22H17F2N3O3S/c1-27-21(30)17(20(29)25-11-13-4-8-15(24)9-5-13)19(28)18-22(27)31-16(26-18)10-12-2-6-14(23)7-3-12/h2-9,28H,10-11H2,1H3,(H,25,29)
ANMJGKZYSRNOSY-UHFFFAOYSA-N
CN1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)F)O)N=C(S2)CC4=CC=C(C=C4)F
C22H17F2N3O3S
CN1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)F)O)N=C(S2)CC4=CC=C(C=C4)F
N,2-bis[(4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
N,2-bis[(4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-oxo-4H,5H-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
{"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0001100","CHEMONTID:0004151","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000027...
null
null
InChI=1S/C16H18N6O4S/c1-4-22-16(24)12(7-18-22)15(23)11-5-6-14(27(3,25)26)13(10(11)2)8-21-9-17-19-20-21/h5-7,9,24H,4,8H2,1-3H3
ANMKJDJYDLTXKL-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C)C(CN3C=NN=N3)=C(C=C2)[S](C)(=O)=O)=C1O
C16H18N6O4S
null
null
1-ethyl-4-{4-methanesulfonyl-2-methyl-3-[(1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1H-pyrazol-5-ol
null
null
null
InChI=1S/C23H28FN3O4/c1-25(2)9-13-10-26(12-23(13)6-7-23)19-17(24)8-15-18(21(19)31-3)27(14-4-5-14)11-16(20(15)28)22(29)30/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,29,30)
ANMLLEISYYDFTK-UHFFFAOYSA-N
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CC(CN(C)C)C2(CC2)C1)C1CC1
C23H28FN3O4
null
null
1-cyclopropyl-7-{7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl}-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
{"cn":2}
null
InChI=1S/C29H33N5O5/c1-3-32-12-14-33(15-13-32)25(18-35)21-6-4-20(5-7-21)10-11-29(27(37)30-28(38)31-29)19-34-17-22-8-9-23(39-2)16-24(22)26(34)36/h4-9,16,25,35H,3,12-15,17-19H2,1-2H3,(H2,30,31,37,38)/t25?,29-/m1/s1
ANMLNJVXFBSDMU-SNSSHHSLSA-N
CCN1CCN(CC1)C(CO)C1=CC=C(C=C1)C#C[C@]1(CN2CC3=CC=C(OC)C=C3C2=O)NC(=O)NC1=O
C29H33N5O5
CCN1CCN(C(CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
(5R)-5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
(5R)-5-(2-{4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl}ethynyl)-5-[(6-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
{"intermediateNodes":["CHEMONTID:0001149","CHEMONTID:0001150"],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001820","CHEMONTID:0000127","CHEMONTID:0003210","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0002023","CHEMONTID:0003357","CHEMONTID:0002279","CHEMONTID:0003033","CHEMONTID:0001...
{"wo":1,"us":2}
null
InChI=1S/C13H14ClF3INOS2/c1-2-19-11(21)13(14,9-3-5-10(18)6-4-9)22(20)8-7-12(15,16)17/h3-6H,2,7-8H2,1H3,(H,19,21)
ANMMZQDNSGPELX-UHFFFAOYSA-N
CCNC(=S)C(Cl)(C1=CC=C(I)C=C1)[S](=O)CCC(F)(F)F
C13H14ClF3INOS2
null
null
2-chloro-N-ethyl-2-(4-iodophenyl)-2-(3,3,3-trifluoropropanesulfinyl)ethanethioamide
null
null
null
InChI=1S/C22H19N5O3/c1-25(2)18-6-3-15(4-7-18)22(28)24-17-5-12-21-16(13-17)14-23-26(21)19-8-10-20(11-9-19)27(29)30/h3-14H,1-2H3,(H,24,28)
ANMNWCMQWWEFMK-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)[N+](=O)[O-]
C22H19N5O3
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)[N+](=O)[O-]
4-(dimethylamino)-N-[1-(4-nitrophenyl)indazol-5-yl]benzamide
4-(dimethylamino)-N-[1-(4-nitrophenyl)-1H-indazol-5-yl]benzamide
{"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0000178","CHEMONTID:0000080","CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0004612","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:000386...
{"ca":1,"ep":1,"jp":2,"us":4,"wo":1}
null
InChI=1S/C25H30F3NS2/c1-4-23(10-8-18(2)3)31-25(29-22-7-5-6-21(28)15-22)12-13-30-24-11-9-19(16-26)20(14-24)17-27/h5-7,9,11-15,18,23H,4,8,10,16-17H2,1-3H3/b13-12+,29-25?
ANMPTDAUNFEWCX-ZPNRVGCVSA-N
CCC(CCC(C)C)SC(\C=C\SC1=CC(CF)=C(CF)C=C1)=NC1=CC(F)=CC=C1
C25H30F3NS2
null
null
(2E)-3-{[3,4-bis(fluoromethyl)phenyl]sulfanyl}-N-(3-fluorophenyl)-1-[(6-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-6-4-5-11(16,7-12)8(13)14/h16H,4-7H2,1-3H3,(H,13,14)
ANMQQEWQWWIFEP-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC(C1)(C(=O)O)O
C11H19NO5
CC(C)(C)OC(=O)N1CCCC(C1)(C(=O)O)O
3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
1-[(tert-butoxy)carbonyl]-3-hydroxypiperidine-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0001359","CHEMONTID:0001670","CHEMONTID:0001162","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002411","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C34H31ClN2O4/c35-28-18-16-27(17-19-28)33(40)29-10-4-5-11-30(29)34(41)37-23-7-6-22-36-32(39)21-20-31(38)26-14-12-25(13-15-26)24-8-2-1-3-9-24/h1-5,8-19H,6-7,20-23H2,(H,36,39)(H,37,41)
ANMRSCGGDXJWMA-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)C1=C(C=CC=C1)C(=O)NCCCCNC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
C34H31ClN2O4
null
null
4-{[1,1'-biphenyl]-4-yl}-N-(4-{[2-(4-chlorobenzoyl)phenyl]formamido}butyl)-4-oxobutanamide
null
null
null
InChI=1S/C19H22N4O2/c1-25-16-12-22(13-16)23(19(24)15-7-10-20-11-8-15)18(14-5-6-14)17-4-2-3-9-21-17/h2-4,7-11,14,16,18H,5-6,12-13H2,1H3
ANMXQGJIYNWMAB-UHFFFAOYSA-N
COC1CN(C1)N(C(C1CC1)C1=CC=CC=N1)C(=O)C1=CC=NC=C1
C19H22N4O2
null
null
N-[cyclopropyl(pyridin-2-yl)methyl]-N-(3-methoxyazetidin-1-yl)pyridine-4-carboxamide
null
null
null
InChI=1S/C20H14F5N3O5S/c1-2-32-19(30)34(31)15-13(20(23,24)25)7-6-12(14(15)22)16(29)26-18-28-27-17(33-18)11-5-3-4-10(8-11)9-21/h3-8H,2,9H2,1H3,(H,26,28,29)
ANMZHAFIXLVLIZ-UHFFFAOYSA-N
CCOC(=O)[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CC(CF)=CC=C2)=C1F)C(F)(F)F
C20H14F5N3O5S
CCOC(=O)S(=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CC(CF)=CC=C2)=C1F)C(F)(F)F
null
ethyl [2-fluoro-3-({5-[3-(fluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}carbamoyl)-6-(trifluoromethyl)benzenesulfinyl]formate
null
null
null
InChI=1S/C49H89N13O14S/c1-26(2)22-34(46(72)57-32(15-17-40(65)66)44(70)58-33(18-21-77-7)45(71)61-35(23-27(3)4)47(73)62-37(49(75)76)24-28(5)6)60-43(69)31(13-9-11-20-51)55-42(68)30(12-8-10-19-50)56-48(74)36(25-39(54)64)59-41(67)29(52)14-16-38(53)63/h26-37H,8-25,50-52H2,1-7H3,(H2,53,63)(H2,54,64)(H,55,68)(H,56,74)(H,57,72)...
ANMZWNYQQSJXJW-IZROAPMXSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C49H89N13O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-carbamoylpropanamido]hexanamido]hexanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C25H30FN2O3P/c1-3-31-32(30,15-17-5-4-16(2)22(26)12-17)27-20-9-10-23-19(13-20)8-11-25(29)28(23)24-14-21(24)18-6-7-18/h4-5,9-10,12-13,18,21,24H,3,6-8,11,14-15H2,1-2H3,(H,27,30)
ANMZWSJOZIKXHZ-UHFFFAOYSA-N
CCO[P](=O)(CC1=CC(F)=C(C)C=C1)NC1=CC=C2N(C3CC3C3CC3)C(=O)CCC2=C1
C25H30FN2O3P
null
null
1-{[1,1'-bi(cyclopropane)]-2-yl}-6-({ethoxy[(3-fluoro-4-methylphenyl)methyl]phosphoryl}amino)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C14H25N3O3/c1-7-14(8-2)12(19)17(13(14)20)16(11(4)18)10(3)9-15(5)6/h10H,7-9H2,1-6H3
ANNBNLBLSRNXFB-UHFFFAOYSA-N
CCC1(CC)C(=O)N(N(C(C)CN(C)C)C(C)=O)C1=O
C14H25N3O3
null
null
N-(3,3-diethyl-2,4-dioxoazetidin-1-yl)-N-[1-(dimethylamino)propan-2-yl]acetamide
null
null
null
InChI=1S/C22H28N2Si/c1-18-16-19(24(5)23-18)17-25(22(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16H,17H2,1-5H3
ANNCECQQFPCYNQ-UHFFFAOYSA-N
CN1N=C(C)C=C1C[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C22H28N2Si
null
null
5-[(tert-butyldiphenylsilyl)methyl]-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C21H29F3N4O/c1-27-10-5-20(6-11-27)13-17(26-19(20)29)14-28-8-3-15(4-9-28)16-2-7-25-18(12-16)21(22,23)24/h2,7,12,15,17H,3-6,8-11,13-14H2,1H3,(H,26,29)
ANNDIFKFQPKZRU-UHFFFAOYSA-N
CN1CCC2(CC(CN3CCC(CC3)C3=CC=NC(=C3)C(F)(F)F)NC2=O)CC1
C21H29F3N4O
CN1CCC2(CC(CN3CCC(CC3)C3=CC=NC(=C3)C(F)(F)F)NC2=O)CC1
null
8-methyl-3-({4-[2-(trifluoromethyl)pyridin-4-yl]piperidin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C34H33N9O4S2/c1-41-20-24(19-39-41)32(44)40-33-29(15-35)28-10-13-43(21-30(28)48-33)34-37-17-23(18-38-34)22-6-7-31(36-16-22)47-26-5-3-4-25(14-26)42-11-8-27(9-12-42)49(2,45)46/h3-7,14,16-20,27H,8-13,21H2,1-2H3,(H,40,44)
ANNHVRNELLAEGG-UHFFFAOYSA-N
CN1C=C(C=N1)C(=O)NC1=C(C#N)C2=C(CN(CC2)C2=NC=C(C=N2)C2=CN=C(OC3=CC(=CC=C3)N3CCC(CC3)[S](C)(=O)=O)C=C2)S1
C34H33N9O4S2
null
null
N-[3-cyano-6-(5-{6-[3-(4-methanesulfonylpiperidin-1-yl)phenoxy]pyridin-3-yl}pyrimidin-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C29H28Cl2FN3O/c1-29(2,23-16-33-19-34-17-23)28(35-36-18-22-15-24(30)11-13-26(22)31)25-12-10-21(14-27(25)32)9-8-20-6-4-3-5-7-20/h10-17,19-20H,3-7,18H2,1-2H3
ANNKNHHDAWNOPI-UHFFFAOYSA-N
CC(C)(C(=NOCC1=C(Cl)C=CC(Cl)=C1)C1=C(F)C=C(C=C1)C#CC1CCCCC1)C1=CN=CN=C1
C29H28Cl2FN3O
null
null
{1-[4-(2-cyclohexylethynyl)-2-fluorophenyl]-2-methyl-2-(pyrimidin-5-yl)propylidene}[(2,5-dichlorophenyl)methoxy]amine
null
null
null
InChI=1S/C23H18ClF3N8O3S/c1-3-34-20(16-8-13(6-7-29-16)23(25,26)27)30-9-15(21(34)36)19-22(39(37,38)28-2)35-10-14(4-5-18(35)32-19)33-11-17(24)31-12-33/h4-12,28H,3H2,1-2H3
ANNMGPVJGXIVPJ-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(N2C=C(C=CC2=N1)N1C=NC(Cl)=C1)[S](=O)(=O)NC
C23H18ClF3N8O3S
null
null
6-(4-chloro-1H-imidazol-1-yl)-2-{1-ethyl-6-oxo-2-[4-(trifluoromethyl)pyridin-2-yl]-1,6-dihydropyrimidin-5-yl}-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C10H13O3P.Na/c11-10(14(12)13)7-3-5-8-4-1-2-6-9(8)10;/h1-2,4,6,11,14H,3,5,7H2,(H,12,13);
ANNNSJOEHCOOHO-UHFFFAOYSA-N
[Na].O[PH](=O)C1(O)CCCC2=CC=CC=C12
C10H13NaO3P
null
null
(1-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phosphinic acid sodium
null
null
null
InChI=1S/C25H17ClFN3O5/c1-12-16(13-6-4-3-5-7-13)23(33-2)19-17(18(12)26)21(31)22(32)20(28-19)24-29-30-25(35-24)34-15-10-8-14(27)9-11-15/h3-11,32H,1-2H3,(H,28,31)
ANNPEIPIFSMJGZ-UHFFFAOYSA-N
COC1=C2NC(C3=NN=C(OC4=CC=C(F)C=C4)O3)=C(O)C(=O)C2=C(Cl)C(C)=C1C1=CC=CC=C1
C25H17ClFN3O5
null
null
5-chloro-2-[5-(4-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-8-methoxy-6-methyl-7-phenyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C33H47NO4SSi/c1-24(2)40(25(3)4,26(5)6)38-22-12-16-32(35)33-21-11-10-13-28(33)23-34(31-15-9-8-14-30(31)33)39(36,37)29-19-17-27(7)18-20-29/h8-9,14-15,17-20,23-26H,10-13,16,21-22H2,1-7H3
ANNVFGMWKOSSEI-UHFFFAOYSA-N
CC(C)[Si](OCCCC(=O)C12CCCCC1=CN(C1=CC=CC=C21)[S](=O)(=O)C1=CC=C(C)C=C1)(C(C)C)C(C)C
C33H47NO4SSi
null
null
1-[5-(4-methylbenzenesulfonyl)-5,7,8,9,10,10a-hexahydrophenanthridin-10a-yl]-4-{[tris(propan-2-yl)silyl]oxy}butan-1-one
null
null
null
InChI=1S/C16H13NO2/c17-11-14-3-1-13(2-4-14)9-10-19-16-7-5-15(12-18)6-8-16/h1-8,12H,9-10H2
ANNWLKQSFVCAID-UHFFFAOYSA-N
C1=CC(=CC=C1CCOC2=CC=C(C=C2)C=O)C#N
C16H13NO2
C1=CC(=CC=C1CCOC2=CC=C(C=C2)C=O)C#N
4-[2-(4-formylphenoxy)ethyl]benzonitrile
4-[2-(4-formylphenoxy)ethyl]benzonitrile
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0001345","CHEMONTID:0000128","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"ca":2,"de":1,"ep":3,"in":1,"jp":4,"no":1,"us":4,"wo":2}
null
InChI=1S/C23H19BrF3N5OS/c1-11-6-5-7-17(32-23(33)31(4)29-30-32)15(11)10-34-18-8-12(2)14(9-16(18)24)21-19(25)13(3)20(26)22(27)28-21/h5-9H,10H2,1-4H3
ANNXLEGXAAHPTL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(C(C)=C2)C2=C(F)C(C)=C(F)C(F)=N2)C(C)=CC=C1
C23H19BrF3N5OS
null
null
1-[2-({[2-bromo-5-methyl-4-(3,5,6-trifluoro-4-methylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H31NO.ClH/c1-3-18(4-2)7-5-6-17(19)15-9-13-8-14(11-15)12-16(17)10-13;/h13-16,19H,3-12H2,1-2H3;1H
ANODSCVPCBWUPB-UHFFFAOYSA-N
Cl.CCN(CC)CCCC1(O)C2CC3CC(C2)CC1C3
C17H32ClNO
null
null
2-[3-(diethylamino)propyl]adamantan-2-ol hydrochloride
null
null
null
InChI=1S/C18H32O6P2S2/c1-5-21-25(19,22-6-2)12-14-27-17-10-9-11-18(16-17)28-15-13-26(20,23-7-3)24-8-4/h9-11,16H,5-8,12-15H2,1-4H3
ANOKBPHOWGRGPL-UHFFFAOYSA-N
CCOP(=O)(CCSC1=CC(=CC=C1)SCCP(=O)(OCC)OCC)OCC
C18H32O6P2S2
CCOP(=O)(CCSC1=CC(=CC=C1)SCCP(=O)(OCC)OCC)OCC
1,3-bis(2-diethoxyphosphorylethylsulfanyl)benzene
diethyl {2-[(3-{[2-(diethoxyphosphoryl)ethyl]sulfanyl}phenyl)sulfanyl]ethyl}phosphonate
null
null
null
InChI=1S/C55H75N17O15.C10H8N2.2O.Os/c1-28(2)19-36(47(80)66-35(9-5-17-60-54(57)58)52(85)72-18-6-10-41(72)51(84)61-24-42(56)75)65-44(77)25-62-45(78)37(20-29-11-13-31(74)14-12-29)67-50(83)40(26-73)70-49(82)39(22-55(87)32-7-3-4-8-33(32)71-53(55)86)69-48(81)38(21-30-23-59-27-63-30)68-46(79)34-15-16-43(76)64-34;1-3-7-11-9(5-...
ANOKZCFRABHPSF-IWIJZBMQSA-N
N(CCC[C@H](NC([C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H](NC([C@H](CC12C(NC3=CC=CC=C13)[O-][Os++]1(=O)(=O)([O-]2)[N]2=CC=CC=C2C2=CC=CC=[N]12)NC([C@H](CC1=CN=CN1)NC(=O)[C@H]1NC(=O)CC1)=O)=O)CO)=O)C(=O)N1CCC[C@H]1C(NCC(N)=O)=O)C(N)=N
C65H83N19O17Os
null
null
null
null
null
null
InChI=1S/C21H19BrF3N5O2S/c1-3-18(12-7-8-16(21(23,24)25)15-11-33-10-14(12)15)26-32-9-13-17(22)5-4-6-19(13)30-20(31)29(2)27-28-30/h4-8H,3,9-11H2,1-2H3
ANOTWVWRENENOR-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C1=C2CSCC2=C(C=C1)C(F)(F)F
C21H19BrF3N5O2S
null
null
1-(3-bromo-2-{[({1-[7-(trifluoromethyl)-1,3-dihydro-2-benzothiophen-4-yl]propylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null