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chemical-structure

Dataset card Data Studio Files
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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/C18H16ClN5O3/c1-20-18(25)21-8-12-6-13(3-4-14(12)19)24-9-22-17(23-24)11-2-5-15-16(7-11)27-10-26-15/h2-7,9H,8,10H2,1H3,(H2,20,21,25)
BRKPKRUCOIWNIS-UHFFFAOYSA-N
CNC(=O)NCC1=C(Cl)C=CC(=C1)N1C=NC(=N1)C1=CC=C2OCOC2=C1
C18H16ClN5O3
null
null
1-({5-[3-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-1-yl]-2-chlorophenyl}methyl)-3-methylurea
null
null
null
InChI=1S/C14H15NO4S2/c16-10-7-21-14(12(18)11(10)17)19-9-3-1-2-8(6-9)13-15-4-5-20-13/h1-6,10-12,14,16-18H,7H2/t10-,11+,12-,14-/m1/s1
BRKYCMGEIJOIHK-GFQSEFKGSA-N
C1[C@H]([C@@H]([C@H]([C@@H](S1)OC2=CC=CC(=C2)C3=NC=CS3)O)O)O
C14H15NO4S2
C1C(C(C(C(S1)OC2=CC=CC(=C2)C3=NC=CS3)O)O)O
(2R,3R,4S,5S)-2-[3-(1,3-thiazol-2-yl)phenoxy]thiane-3,4,5-triol
(2R,3R,4S,5S)-2-[3-(1,3-thiazol-2-yl)phenoxy]thiane-3,4,5-triol
null
{"us":2}
null
InChI=1S/C25H23ClN6O/c1-14(2)12-28-23-24-29-13-22(32(24)21-8-3-15(11-27)9-20(21)31-23)16-4-7-18(19(26)10-16)25(33)30-17-5-6-17/h3-4,7-10,13-14,17H,5-6,12H2,1-2H3,(H,28,31)(H,30,33)
BRKZLLGSCWAUOO-UHFFFAOYSA-N
CC(C)CNC1=NC2=CC(=CC=C2N2C(=CN=C12)C1=CC(Cl)=C(C=C1)C(=O)NC1CC1)C#N
C25H23ClN6O
CC(C)CNC1=NC2=C(C=CC(=C2)C#N)N3C1=NC=C3C4=CC(=C(C=C4)C(=O)NC5CC5)Cl
2-chloro-4-[7-cyano-4-(2-methylpropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
2-chloro-4-{7-cyano-4-[(2-methylpropyl)amino]imidazo[1,2-a]quinoxalin-1-yl}-N-cyclopropylbenzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000486","CHEMONTID:0000178","CHEMONTID:0003589","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001694","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0003888","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:000413...
{"ca":1,"jp":1,"us":1}
null
InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)17-8-14(29-7-6-15(11-29)34-2)9-27-18(17)16-10-28-21(30(19(16)31)13-4-5-13)35-12-22(25,26)20(23)24/h6-11,13,20H,3-5,12H2,1-2H3
BRLARMMMPBFHAI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(OC)=C1)C1=CN=C(OCC(F)(F)C(F)F)N(C2CC2)C1=O
C22H22F4N4O5S
null
null
3-cyclopropyl-5-[3-(ethanesulfonyl)-5-(3-methoxy-1H-pyrrol-1-yl)pyridin-2-yl]-2-(2,2,3,3-tetrafluoropropoxy)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H15ClF4N6O3S/c1-9-6-14(26-7-10(9)18-27-15(17(22)23)16(21)35-18)33-8-11-12(31-20(32)30(2)28-29-31)4-3-5-13(11)34-19(24)25/h3-7,17,19H,8H2,1-2H3
BRLARWPXABIXNX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=NC(C(F)F)=C(Cl)S2)C(OC(F)F)=CC=C1
C20H15ClF4N6O3S
null
null
1-{2-[({5-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-4-methylpyridin-2-yl}oxy)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H24N6O/c1-24-9-7-12(8-10-24)20-17(19)23-18-21-14-5-2-4-13(14)16(22-18)15-6-3-11-25-15/h3,6,11-12H,2,4-5,7-10H2,1H3,(H3,19,20,21,22,23)
BRLDUBFHEOJNPG-UHFFFAOYSA-N
CN1CCC(CC1)N=C(N)NC2=NC3=C(CCC3)C(=N2)C4=CC=CO4
C18H24N6O
CN1CCC(CC1)N=C(N)NC2=NC3=C(CCC3)C(=N2)C4=CC=CO4
1-[4-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(1-methylpiperidin-4-yl)guanidine
N-[4-(furan-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-N''-(1-methylpiperidin-4-yl)guanidine
null
null
null
InChI=1S/C83H144N24O20S/c1-10-47(6)67(82(125)99-57(30-18-23-35-88)74(117)104-62(83(126)127)37-46(4)5)107-69(112)49(8)94-70(113)53(26-14-19-31-84)95-68(111)48(7)93-71(114)54(27-15-20-32-85)96-72(115)55(28-16-21-33-86)97-77(120)60(39-52-41-91-44-92-52)101-78(121)61(40-65(89)110)102-73(116)56(29-17-22-34-87)98-80(123)64(4...
BRLKEKJKUFUKAM-AVWDRPSRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
C83H144N24O20S
null
null
(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido...
null
null
null
InChI=1S/C26H18N4O5S/c1-29-19-13-6-5-12-18(19)25(23(29)31)20(16-10-7-11-17(14-16)30(33)34)26(22(36)28-25)24(32)35-21(27-26)15-8-3-2-4-9-15/h2-14,20H,1H3,(H,28,36)/t20-,25+,26-/m1/s1
BRLKMSQHXREFHD-RFLWCCGPSA-N
CN1C(=O)[C@]2(NC(=S)[C@]3(N=C(OC3=O)C3=CC=CC=C3)[C@@H]2C2=CC(=CC=C2)[N](=O)=O)C2=CC=CC=C12
C26H18N4O5S
null
null
(3R,3'R,4'S)-1-methyl-3'-(3-nitrophenyl)-5''-phenyl-5'-sulfanylidene-1,2-dihydro-2''H-dispiro[indole-3,2'-pyrrolidine-4',3''-[1,4]oxazole]-2,2''-dione
null
null
null
InChI=1S/C22H18N4.2Cl.Co/c1-3-26-19-7-5-4-6-17(19)25-22(26)18-13-12-16-11-10-15-9-8-14(2)23-20(15)21(16)24-18;;;/h4-13H,3H2,1-2H3;;;/q;2*-1;+2
BRLOBWDOPNZVLD-UHFFFAOYSA-N
CCN1C2=CC=CC=C2[N]2=C1C1=[N]3C4=C(C=C1)C=CC1=C4[N](=C(C)C=C1)[Co++]23([Cl-])[Cl-] |c:5,7,10,15,17,20,22,28,t:3,13,25,(1.44,,;2.67,.71,;2.67,2.13,;1.34,4.43,;,5.2,;,6.74,;1.33,7.51,;2.67,6.74,;2.67,5.2,;4,4.44,;4,2.9,;11.03,3.89,;11.03,5.43,;12.37,6.2,;13.7,5.43,;13.7,3.89,;12.37,3.13,;15.03,6.2,;15.03,7.74,;13.7,8.51,;...
C22H18Cl2CoN4
null
null
null
null
null
null
InChI=1S/C18H23F3O2/c1-11(2)15-8-7-12(3)9-16(15)23-17(22)13-5-4-6-14(10-13)18(19,20)21/h4-6,10-12,15-16H,7-9H2,1-3H3/t12-,15+,16-/m1/s1
BRLOQVFACNQHQU-UHOFOFEASA-N
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC=C2)C(F)(F)F)C(C)C
C18H23F3O2
CC1CCC(C(C1)OC(=O)C2=CC(=CC=C2)C(F)(F)F)C(C)C
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(trifluoromethyl)benzoate
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 3-(trifluoromethyl)benzoate
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001563","CHEMONTID:0001401","CHEMONTID:0001350","CHEMONTID:0000321","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000051","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H18N2O2/c20-17(18-21)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h1-8,21H,9-12H2,(H,18,20)
BRLSWYMITMDKJJ-UHFFFAOYSA-N
C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(=O)NO
C17H18N2O2
C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(=O)NO
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxybenzamide
N-hydroxy-4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]benzamide
null
null
null
InChI=1S/C57H36N4O/c1-5-17-37(18-6-1)40-29-31-44(41-30-32-51-48(34-41)45-25-13-15-27-50(45)61(51)43-23-11-4-12-24-43)47(33-40)42-35-49(54-46-26-14-16-28-52(46)62-53(54)36-42)57-59-55(38-19-7-2-8-20-38)58-56(60-57)39-21-9-3-10-22-39/h1-36H
BRLTYYZEFJDTAP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=C(C=C12)C1=C(C=CC(=C1)C1=CC=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C57H36N4O
null
null
3-{3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-[1,1'-biphenyl]-4-yl}-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C20H26N2O/c21-12-19(22-18(13-23)17-4-2-1-3-5-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h1-5,14-16,18-19,22-23H,6-11,13H2/t14?,15?,16?,18-,19+,20?/m0/s1
BRLUMYAYSUWXEL-HESWJOIASA-N
C1C2CC3CC1CC(C2)(C3)[C@@H](C#N)N[C@@H](CO)C4=CC=CC=C4
C20H26N2O
C1C2CC3CC1CC(C2)(C3)C(C#N)NC(CO)C4=CC=CC=C4
(2S)-2-(1-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
(2S)-2-(adamantan-1-yl)-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004453","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["Aralkylamine","Monocyclic benzene moiety","Benzenoid","1,2-aminoalcohol","Alpha-aminonitrile","Secondary aliphatic amine","Secondary ami...
{"wo":1,"us":1}
null
InChI=1S/C21H18ClN5O3/c1-26-21(28)27(25-24-26)19-4-2-3-17(22)16(19)11-29-15-9-7-13(8-10-15)18-12-30-20(23-18)14-5-6-14/h2-4,7-10,12,14H,5-6,11H2,1H3
BRLVEWSGCAMSEM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=COC(=N2)C2CC2)C(Cl)=CC=C1
C21H18ClN5O3
null
null
1-(3-chloro-2-{[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13Cl2NO4/c1-15(2)6-10(17)13(12(19)7-15)14(20)9-4-3-8(16)5-11(9)18(21)22/h3-5H,6-7H2,1-2H3
BRLVHFDLNYLKLH-UHFFFAOYSA-N
CC1(C)CC(Cl)=C(C(=O)C2=C(C=C(Cl)C=C2)[N](=O)=O)C(=O)C1
C15H13Cl2NO4
null
null
3-chloro-2-(4-chloro-2-nitrobenzoyl)-5,5-dimethylcyclohex-2-en-1-one
null
null
null
InChI=1S/C21H18ClNO3/c1-2-17-15(19-20(24)12-3-4-13(8-12)21(19)25)9-18(26-17)11-5-6-16(22)14(7-11)10-23/h5-7,9,12-13,24H,2-4,8H2,1H3
BRLYHAFOFFVKIH-UHFFFAOYSA-N
CCC1=C(C=C(O1)C1=CC(C#N)=C(Cl)C=C1)C1=C(O)C2CCC(C2)C1=O
C21H18ClNO3
null
null
2-chloro-5-(5-ethyl-4-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl}furan-2-yl)benzonitrile
null
null
null
InChI=1S/C10H11F4N/c1-5(2)3-4-6-7(11)9(13)15-10(14)8(6)12/h5H,3-4H2,1-2H3
BRLZCLIAHRPAEJ-UHFFFAOYSA-N
CC(C)CCC1=C(C(=NC(=C1F)F)F)F
C10H11F4N
CC(C)CCC1=C(C(=NC(=C1F)F)F)F
2,3,5,6-tetrafluoro-4-(3-methylbutyl)pyridine
2,3,5,6-tetrafluoro-4-(3-methylbutyl)pyridine
{"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003971","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C19H25F3N4O4/c1-5-11-29-17(25-30-13-19(20,21)22)15(6-2)24-23-12-14-9-7-8-10-16(14)26(3)18(27)28-4/h7-10,12H,5-6,11,13H2,1-4H3/b23-12+,24-15+,25-17-
BRMATSOYXIMDPI-QRVOMPFWSA-N
CCCO\C(=N/OCC(F)(F)F)\C(\CC)=N\N=C\C1=C(C=CC=C1)N(C)C(=O)OC
C19H25F3N4O4
null
null
propyl (Z,2E)-2-[(E)-2-({2-[(methoxycarbonyl)(methyl)amino]phenyl}methylidene)hydrazin-1-ylidene]-N-(2,2,2-trifluoroethoxy)butanimidate
null
null
null
InChI=1S/C13H18N6O4.ClH/c1-18-7(3-20)10(21)11(22)9(18)6-2-5(13(15)23)8-12(14)16-4-17-19(6)8;/h2,4,7,9-11,20-22H,3H2,1H3,(H2,15,23)(H2,14,16,17);1H/t7-,9+,10-,11+;/m1./s1
BRMBMQAFCGYBAQ-PCFYWRFOSA-N
Cl.CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C1=CC(C(N)=O)=C2N1N=CN=C2N
C13H19ClN6O4
null
null
4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide hydrochloride
null
null
null
InChI=1S/C37H67ClO16/c1-39-5-7-41-9-11-43-13-15-45-17-19-47-21-23-49-25-27-51-29-31-53-36-4-3-35(34-38)33-37(36)54-32-30-52-28-26-50-24-22-48-20-18-46-16-14-44-12-10-42-8-6-40-2/h3-4,33H,5-32,34H2,1-2H3
BRMBMVNZSWZWCF-UHFFFAOYSA-N
COCCOCCOCCOCCOCCOCCOCCOC1=C(OCCOCCOCCOCCOCCOCCOCCOC)C=C(CCl)C=C1
C37H67ClO16
COCCOCCOCCOCCOCCOCCOCCOC1=C(OCCOCCOCCOCCOCCOCCOCCOC)C=C(CCl)C=C1
null
22-[5-(chloromethyl)-2-(2,5,8,11,14,17,20-heptaoxadocosan-22-yloxy)phenoxy]-2,5,8,11,14,17,20-heptaoxadocosane
null
null
null
InChI=1S/C18H12Cl3FN4/c1-3-14-16(17-12(21)7-11(20)9-23-17)18(26(4-2)25-14)24-15-6-5-10(19)8-13(15)22/h1,5-9,24H,4H2,2H3
BRMDDMWXLODOIT-UHFFFAOYSA-N
CCN1N=C(C#C)C(=C1NC1=C(F)C=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=N1
C18H12Cl3FN4
null
null
N-(4-chloro-2-fluorophenyl)-4-(3,5-dichloropyridin-2-yl)-1-ethyl-3-ethynyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C9H9BFN3OS/c1-12-9(16)14-10(15)8-4-7(11)3-2-6(8)5-13-14/h2-5,15H,1H3,(H,12,16)
BRMPFPJBWXGCSE-UHFFFAOYSA-N
CNC(=S)N1N=CC2=CC=C(F)C=C2B1O
C9H9BFN3OS
null
null
7-fluoro-1-hydroxy-N-methyl-1,2-dihydro-2,3,1-benzodiazaborinine-2-carbothioamide
null
null
null
InChI=1S/C32H40N5O4P3/c1-25-9-17-29(18-10-25)38-42(36(5)6)33-43(37(7)8,39-30-19-11-26(2)12-20-30)35-44(34-42,40-31-21-13-27(3)14-22-31)41-32-23-15-28(4)16-24-32/h9-24H,1-8H3/t42-,43+
BRMRAPQWDAJJFL-YQOBSMRKSA-N
CN(C)[P@]1(OC2=CC=C(C)C=C2)=N[P@@](OC2=CC=C(C)C=C2)(=N[P](OC2=CC=C(C)C=C2)(OC2=CC=C(C)C=C2)=N1)N(C)C
C32H40N5O4P3
CN(C)P1(OC2=CC=C(C)C=C2)=NP(OC2=CC=C(C)C=C2)(=NP(OC2=CC=C(C)C=C2)(OC2=CC=C(C)C=C2)=N1)N(C)C
(2R,4R)-2-N,2-N,4-N,4-N-tetramethyl-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,4-diamine
(2R,4S)-N2,N2,N4,N4-tetramethyl-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinine-2,4-diamine
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004742","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0004742","substituents":["Phenoxy compound","To...
null
null
InChI=1S/C20H13ClF7N5O4S/c1-2-38(35,36)17-15(31-14-6-13(21)29-9-32(14)17)33-16(34)12-4-3-11(5-10(12)7-30-33)37-8-18(22,23)19(24,25)20(26,27)28/h3-7,9H,2,8H2,1H3
BRMRIQOKSAIICL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)N=CN12)N1N=CC2=CC(OCC(F)(F)C(F)(F)C(F)(F)F)=CC=C2C1=O
C20H13ClF7N5O4S
null
null
2-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C15H13ClFN5OS/c1-9-12(22-8-13(17)20-21-22)3-2-10(19-9)4-6-18-15(23)14-11(16)5-7-24-14/h2-3,5,7-8H,4,6H2,1H3,(H,18,23)
BRMVNDKEACLGAV-UHFFFAOYSA-N
CC1=C(C=CC(CCNC(=O)C2=C(Cl)C=CS2)=N1)N1C=C(F)N=N1
C15H13ClFN5OS
null
null
3-chloro-N-{2-[5-(4-fluoro-1H-1,2,3-triazol-1-yl)-6-methylpyridin-2-yl]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C20H19IN6O3S2/c1-4-29-12-8-9-13(17(10-12)28-3)18-22-23-19(32-18)30-11-14-15(21)6-5-7-16(14)27-20(31)26(2)24-25-27/h5-10H,4,11H2,1-3H3
BRMXJKCIBZSZMP-UHFFFAOYSA-N
CCOC1=CC(OC)=C(C=C1)C1=NN=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=S)S1
C20H19IN6O3S2
null
null
1-[2-({[5-(4-ethoxy-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]oxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
null
null
null
InChI=1S/2C25H19N4OS.Co/c2*1-18(21-13-7-8-16-26-21)27-22-14-6-5-12-20(22)24(19-10-3-2-4-11-19)28-29-25(30)23-15-9-17-31-23;/h2*2-17H,1H3;/q2*-1;+2
BRNBBBVAVONDHQ-UHFFFAOYSA-N
CC(=NC1=C(C=CC=C1)C(C1=CC=CC=C1)=[N]1[N-]C(=[O][Co++]11[O]=C([N-][N]1=C(C1=CC=CC=C1)C1=C(C=CC=C1)N=C(C)C1=CC=CC=N1)C1=CC=CS1)C1=CC=CS1)C1=CC=CC=N1
C50H38CoN8O2S2
null
null
null
null
null
null
InChI=1S/C16H26N6O2/c17-4-1-8-21-10-3-11-22(9-2-5-18)13-7-20-16(24)14-15(23)19-6-12-21/h1-3,6-14H2,(H,19,23)(H,20,24)
BRNBJAGJDKGPSD-UHFFFAOYSA-N
O=C1CC(=O)NCCN(CCC#N)CCCN(CCC#N)CCN1
C16H26N6O2
null
null
3-[11-(2-cyanoethyl)-5,7-dioxo-1,4,8,11-tetraazacyclotetradecan-1-yl]propanenitrile
null
null
null
InChI=1S/C25H28ClN5O4/c1-6-10-35-29-17(4)19-12-21(26)24(23(13-19)34-7-2)31-15-22(28-30-31)18-9-8-16(3)20(11-18)14-27-25(32)33-5/h6,8-9,11-13,15H,1,7,10,14H2,2-5H3,(H,27,32)
BRNFOKBYZRJSCV-UHFFFAOYSA-N
CCOC1=C(N2C=C(N=N2)C2=CC(CNC(=O)OC)=C(C)C=C2)C(Cl)=CC(=C1)C(C)=NOCC=C
C25H28ClN5O4
null
null
methyl N-({5-[1-(2-chloro-6-ethoxy-4-{1-[(prop-2-en-1-yloxy)imino]ethyl}phenyl)-1H-1,2,3-triazol-4-yl]-2-methylphenyl}methyl)carbamate
null
null
null
InChI=1S/C18H18N2O3/c1-3-23-18(21)20-15-8-4-13(5-9-15)17(12-19)14-6-10-16(22-2)11-7-14/h4-11,17H,3H2,1-2H3,(H,20,21)
BRNIDZLKHRNADB-UHFFFAOYSA-N
CCOC(=O)NC1=CC=C(C=C1)C(C#N)C1=CC=C(OC)C=C1
C18H18N2O3
null
null
ethyl N-{4-[cyano(4-methoxyphenyl)methyl]phenyl}carbamate
null
null
null
InChI=1S/C22H20F3N5O3S/c1-4-12-10-13(20-26-21(34-3)19(25)33-20)8-9-17(12)32-11-15-14(18(23)24)6-5-7-16(15)30-22(31)29(2)27-28-30/h5-10,18H,4,11H2,1-3H3
BRNLLHZYLVKIQK-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(SC)=C(F)O1
C22H20F3N5O3S
null
null
1-[3-(difluoromethyl)-2-({2-ethyl-4-[5-fluoro-4-(methylsulfanyl)-1,3-oxazol-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17ClFIN2O4S/c1-4-23-18(24)14(16(17(21)22-23)27-28(3,25)26)13-10-6-5-7-12(20)11(10)8-9(2)15(13)19/h5-7,9H,4,8H2,1-3H3
BRNLYXNXCRSMAE-UHFFFAOYSA-N
CCN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(Cl)C(C)CC2=C(F)C=CC=C12
C18H17ClFIN2O4S
null
null
5-(2-chloro-5-fluoro-3-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C30H26NO3P/c1-20-14-16-25-24(18-20)28(22-10-6-4-7-11-22)29(23-12-8-5-9-13-23)30(25)26-19-21(2)15-17-27(26)34-35(32,31-30)33-3/h4-19H,1-3H3,(H,31,32)/t30-,35+/m1/s1
BRNPAQDNPDQRMG-OHPKIGEYSA-N
CO[P@@]1(=O)N[C@]2(C3=CC=C(C)C=C3C(=C2C2=CC=CC=C2)C2=CC=CC=C2)C2=CC(C)=CC=C2O1
C30H26NO3P
null
null
(2S,4S)-2-methoxy-5',6-dimethyl-2',3'-diphenyl-2,3-dihydrospiro[1,3,2λ⁵-benzoxazaphosphinine-4,1'-inden]-2-one
null
null
null
InChI=1S/C23H21F4N5O5S/c1-12-18-19(35)32(29(2)17(34)10-23(25,26)27)22(36)30(21(18)38-20(12)31-8-4-7-28-31)11-15(33)14-9-13(24)5-6-16(14)37-3/h4-9,15,33H,10-11H2,1-3H3
BRNSWGQMWKYLAM-UHFFFAOYSA-N
COC1=C(C=C(F)C=C1)C(O)CN1C2=C(C(C)=C(S2)N2C=CC=N2)C(=O)N(N(C)C(=O)CC(F)(F)F)C1=O
C23H21F4N5O5S
null
null
3,3,3-trifluoro-N-{1-[2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(1H-pyrazol-1-yl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-methylpropanamide
null
null
null
InChI=1S/C19H17ClN2O5S/c20-13-3-1-2-12(8-13)10-22-7-6-15-16-5-4-14(27-28(21,24)25)9-18(16)26-19(23)17(15)11-22/h1-5,8-9H,6-7,10-11H2,(H2,21,24,25)
BRNUDQGZVCPJPX-UHFFFAOYSA-N
N[S](=O)(=O)OC1=CC=C2C(OC(=O)C3=C2CCN(CC2=CC(Cl)=CC=C2)C3)=C1
C19H17ClN2O5S
null
null
3-[(3-chlorophenyl)methyl]-5-oxo-1H,2H,3H,4H,5H-chromeno[3,4-c]pyridin-8-yl sulfamate
null
null
null
InChI=1S/C21H28N8O3/c1-7-16-12-22-29(20(16)31-6)19(8-2)24-23-15(4)32-13-17-14(3)10-9-11-18(17)28-21(30)27(5)25-26-28/h9-12H,7-8,13H2,1-6H3
BRNUJKOEYQDFKI-UHFFFAOYSA-N
CCC(=NN=C(C)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)N1N=CC(CC)=C1OC
C21H28N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(4-ethyl-5-methoxy-1H-pyrazol-1-yl)propylidene]ethanehydrazonate
null
null
null
InChI=1S/C20H16N4O2/c1-25-15-4-3-14-12-22-20(24-17(14)11-15)16-5-6-18(26-2)19(23-16)13-7-9-21-10-8-13/h3-12H,1-2H3
BRNUWRUVZSLKEV-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C=NC(=N2)C1=NC(=C(OC)C=C1)C1=CC=NC=C1
C20H16N4O2
null
null
3-methoxy-6-(7-methoxyquinazolin-2-yl)-2,4'-bipyridine
null
null
null
InChI=1S/C28H21F6NO2/c1-18(25(36)37-26(27(29,30)31)28(32,33)34)22-14-15-35(17-19-8-4-2-5-9-19)24-16-21(12-13-23(22)24)20-10-6-3-7-11-20/h2-16,22,26H,1,17H2
BRNUZJWOTLKHDY-UHFFFAOYSA-N
FC(F)(F)C(OC(=O)C(=C)C1C=CN(CC2=CC=CC=C2)C2=CC(=CC=C12)C1=CC=CC=C1)C(F)(F)F
C28H21F6NO2
FC(F)(F)C(OC(=O)C(=C)C1C=CN(CC2=CC=CC=C2)C2=CC(=CC=C12)C1=CC=CC=C1)C(F)(F)F
null
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(1-benzyl-7-phenyl-1,4-dihydroquinolin-4-yl)prop-2-enoate
null
null
null
InChI=1S/C19H9FO3/c20-11-4-1-3-10(9-11)17(21)13-7-8-15-16-12(13)5-2-6-14(16)18(22)19(15)23/h1-9H
BRNYRPQRWJWDQK-UHFFFAOYSA-N
FC1=CC=CC(=C1)C(=O)C1=C2C=CC=C3C(=O)C(=O)C(C=C1)=C23
C19H9FO3
null
null
5-(3-fluorobenzoyl)-1,2-dihydroacenaphthylene-1,2-dione
null
null
null
InChI=1S/C14H14N6OS/c1-18-9-5-2-3-6-10(9)22-14(18)17-16-11-12(15)19-7-4-8-20(19)13(11)21/h2-3,5-6,15H,4,7-8H2,1H3/p+1
BRNZUCDQHRLUKA-UHFFFAOYSA-O
C[N+]1=C(SC2=CC=CC=C12)\N=N\C1=C(N)N2CCCN2C1=O
C14H15N6OS
CN1C2=CC=CC=C2SC1=NN=C3C(=[N+]4CCCN4C3=O)N
5-amino-6-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-7-one
2-[(E)-2-{3-amino-1-oxo-1H,5H,6H,7H-pyrazolo[1,2-a][1,2]diazol-2-yl}diazen-1-yl]-3-methyl-1,3-benzothiazol-3-ium
{"alternativeParents":["CHEMONTID:0000205","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0000217","CHEMONTID:0004144","CHEMONTID:0001164","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449","CHEMONTID:0003609"],"directParent":"...
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C9H14N2O/c1-9(2,3)12-7-8(6-11)4-5-10/h8H,4,7H2,1-3H3
BROHNBDOXPRDLM-UHFFFAOYSA-N
CC(C)(C)OCC(CC#N)C#N
C9H14N2O
CC(C)(C)OCC(CC#N)C#N
null
2-[(tert-butoxy)methyl]butanedinitrile
null
null
null
InChI=1S/C12H10F2O7S.C12H10I/c1-7(2)10(15)20-8-3-5-9(6-4-8)21-11(16)12(13,14)22(17,18)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-6H,1H2,2H3,(H,17,18,19);1-10H/q;+1/p-1
BROICWPTZRZLSJ-UHFFFAOYSA-M
[I+](C1=CC=CC=C1)C1=CC=CC=C1.CC(=C)C(=O)OC1=CC=C(OC(=O)C(F)(F)[S]([O-])(=O)=O)C=C1
C24H19F2IO7S
null
null
diphenyliodanium 1,1-difluoro-2-{4-[(2-methylprop-2-enoyl)oxy]phenoxy}-2-oxoethane-1-sulfonate
null
null
null
InChI=1S/C21H28N2O7S2.C5H12NO4P.H3N/c1-13-14(8-9-16(32(7,26)27)18(13)29-11-10-28-6)17(24)15-12-22-23(5)19(15)30-20(25)31-21(2,3)4;1-11(9,10)3-2-4(6)5(7)8;/h8-9,12H,10-11H2,1-7H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
BROMLZRRPQYSLL-UHFFFAOYSA-N
N.C[P](O)(=O)CCC(N)C(O)=O.COCCOC1=C(C=CC(C(=O)C2=C(OC(=O)SC(C)(C)C)N(C)N=C2)=C1C)[S](C)(=O)=O
C26H43N4O11PS2
null
null
(tert-butylsulfanyl)({4-[4-methanesulfonyl-3-(2-methoxyethoxy)-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-yl}oxy)methanone 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine
null
null
null
InChI=1S/C24H39N7O6/c1-2-3-10-16(25)20(33)31-19(14-32)22(35)30-18(13-15-8-5-4-6-9-15)21(34)29-17(23(36)37)11-7-12-28-24(26)27/h4-6,8-9,16-19,32H,2-3,7,10-14,25H2,1H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/t16-,17-,18-,19-/m0/s1
BRONMVXSOLYWCH-VJANTYMQSA-N
CCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C24H39N7O6
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminohexanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C31H25F4N5O4/c1-39-31(41)40(38-37-39)27-9-5-8-26(33)24(27)18-43-28-15-12-20(16-23(28)30(34)35)29(22-6-3-4-7-25(22)32)36-44-17-19-10-13-21(42-2)14-11-19/h3-16,30H,17-18H2,1-2H3
BRORKUQZXBCHFY-UHFFFAOYSA-N
COC1=CC=C(CON=C(C2=CC(C(F)F)=C(OCC3=C(C=CC=C3F)N3N=NN(C)C3=O)C=C2)C2=C(F)C=CC=C2)C=C1
C31H25F4N5O4
null
null
1-(2-{[2-(difluoromethyl)-4-[(2-fluorophenyl)({[(4-methoxyphenyl)methoxy]imino})methyl]phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H48N4O9/c1-39(2,3)52-37(49)32(24-35(47)51-26-28-13-9-7-10-14-28)43-25-34(46)44(29-15-11-8-12-16-29)31-19-17-27(23-30(31)36(43)48)18-20-33(45)41-21-22-42-38(50)53-40(4,5)6/h7-17,19,23,32H,18,20-22,24-26H2,1-6H3,(H,41,45)(H,42,50)
BROXLSWMWQOHJW-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCNC(=O)CCC1=CC=C2N(C3=CC=CC=C3)C(=O)CN(C(CC(=O)OCC3=CC=CC=C3)C(=O)OC(C)(C)C)C(=O)C2=C1
C40H48N4O9
null
null
4-benzyl 1-tert-butyl 2-(7-{2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]ethyl}-2,5-dioxo-1-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)butanedioate
null
null
null
InChI=1S/C23H21OP.11CO.4Ru.4H/c1-3-25-21-15-13-17-9-5-7-11-19(17)23(21)22-18-10-6-4-8-16(18)12-14-20(22)24-2;11*1-2;;;;;;;;/h4-15,25H,3H2,1-2H3;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;4*+1;4*-1
BRPAMNKVUCVBIV-UHFFFAOYSA-N
C1=CC2=C(C=C1)C(=C(C=C2)[PH](CC)[Ru+]1234([Ru+]567([Ru+]1(C#[O])(C#[O])(C#[O])([Ru+]25(C#[O])(C#[O])(C#[O])([H-]6)[H-]3)([H-]7)[H-]4)(C#[O])(C#[O])C#[O])(C#[O])C#[O])C1=C(OC)C=CC2=C1C=CC=C2
C34H25O12PRu4
null
null
null
null
null
null
InChI=1S/C20H21O4P/c1-4-22-25(21,23-5-2)24-15(3)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h6-14H,3-5H2,1-2H3
BRPGAOHYZPZFNE-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC(=C)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C20H21O4P
null
null
diethyl 1-(phenanthren-9-yl)ethenyl phosphate
null
null
null
InChI=1S/C26H34ClNO2S2/c1-6-22(12-7-9-19(2)3)32-26(28-20-10-8-11-21(17-20)29-4)15-16-31-23-13-14-24(27)25(18-23)30-5/h8,10-11,13-19,22H,6-7,9,12H2,1-5H3/b16-15+,28-26?
BRPIFCOPUUFOOQ-DTEBMNKUSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=CC(OC)=C(Cl)C=C1)=NC1=CC(OC)=CC=C1
C26H34ClNO2S2
null
null
(2E)-3-[(4-chloro-3-methoxyphenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H14N2O2/c1-11-16(12-5-7-14(22-2)8-6-12)15-10-13-4-3-9-19-17(13)20(15)18(11)21/h3-10H,1-2H3
BRPJMMUFYYKMJB-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C)C(=O)N2C1=CC1=CC=CN=C21
C18H14N2O2
COC1=CC=C(C=C1)C1=C(C)C(=O)N2C1=CC1=CC=CN=C21
null
6-(4-methoxyphenyl)-7-methyl-8H-pyrido[3,2-b]pyrrolizin-8-one
null
null
null
InChI=1S/C15H19BrO4/c1-4-12-8-13(6-5-7-16)15(20-11-18-3)9-14(12)19-10-17-2/h8-9H,4,7,10-11H2,1-3H3
BRPJORCXFNFHDA-UHFFFAOYSA-N
CCC1=CC(C#CCBr)=C(OCOC)C=C1OCOC
C15H19BrO4
null
null
1-(3-bromoprop-1-yn-1-yl)-5-ethyl-2,4-bis(methoxymethoxy)benzene
null
null
null
InChI=1S/C14H9BrS/c15-13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11H
BRPJWOFRKWCDCR-UHFFFAOYSA-N
BrC1=CC=CC(SC#CC2=CC=CC=C2)=C1
C14H9BrS
null
null
1-bromo-3-[(2-phenylethynyl)sulfanyl]benzene
null
null
null
InChI=1S/C14H8BrF3N4O2S/c1-23-12-9(6-25-22-12)11-10(2-7(3-19-11)14(16,17)18)24-13-20-4-8(15)5-21-13/h2-6H,1H3
BRPKBVGXKOOQFW-UHFFFAOYSA-N
COC1=NSC=C1C1=C(OC2=NC=C(Br)C=N2)C=C(C=N1)C(F)(F)F
C14H8BrF3N4O2S
null
null
5-bromo-2-{[2-(3-methoxy-1,2-thiazol-4-yl)-5-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C23H22F3N5O2S2/c1-4-6-13-7-5-8-17(31-23(32)30(2)28-29-31)15(13)12-33-18-10-9-14(11-16(18)24)20-19(21(25)26)27-22(34-3)35-20/h5,7-11,21H,4,6,12H2,1-3H3
BRPKRWBPVTTZBU-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=C(N=C(SC)S1)C(F)F
C23H22F3N5O2S2
null
null
1-[2-({4-[4-(difluoromethyl)-2-(methylsulfanyl)-1,3-thiazol-5-yl]-2-fluorophenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H48N4O4/c1-21(2)10-8-6-7-9-11-28(34)31-17-22-12-15-26(27(16-22)36-5)37-29(35)33(24-13-14-24)25-20-32(4)19-23(25)18-30-3/h12,15-16,21,23-25,30H,6-11,13-14,17-20H2,1-5H3,(H,31,34)
BRPNERGLVNIZSL-UHFFFAOYSA-N
CNCC1CN(C)CC1N(C1CC1)C(=O)OC1=C(OC)C=C(CNC(=O)CCCCCCC(C)C)C=C1
C29H48N4O4
null
null
2-methoxy-4-[(8-methylnonanamido)methyl]phenyl N-cyclopropyl-N-{1-methyl-4-[(methylamino)methyl]pyrrolidin-3-yl}carbamate
null
null
null
InChI=1S/C72H122N18O19S/c1-15-39(10)55(76)68(104)78-34-54(95)88-58(40(11)16-2)70(106)80-44(25-21-22-27-73)62(98)84-48(31-51(74)92)64(100)85-49(32-52(75)93)66(102)90-59(41(12)17-3)71(107)86-50(35-91)67(103)79-42(13)60(96)82-47(30-43-23-19-18-20-24-43)63(99)83-46(29-36(4)5)65(101)89-56(37(6)7)69(105)81-45(26-28-110-14)61...
BRPOKAKPXVEGMG-YKLSQWHRSA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](C(C)C)C(O)=O
C72H122N18O19S
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetamido}-3-methylpentanamido]hexanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-4...
null
null
null
InChI=1S/C22H18F8N4O/c1-2-13-6-9-34(33-13)18-15(21(25,26)27)10-12(11-16(18)22(28,29)30)5-8-32-20(35)17-14(19(23)24)4-3-7-31-17/h3-4,6-7,9-11,19H,2,5,8H2,1H3,(H,32,35)
BRPSOWGCISDAMP-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=C(C=C(CCNC(=O)C2=C(C=CC=N2)C(F)F)C=C1C(F)(F)F)C(F)(F)F
C22H18F8N4O
null
null
3-(difluoromethyl)-N-{2-[4-(3-ethyl-1H-pyrazol-1-yl)-3,5-bis(trifluoromethyl)phenyl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C20H15N3.ClH/c1-2-6-14(7-3-1)17-12-13-23(22-17)20-16-10-4-8-15-9-5-11-18(21-20)19(15)16;/h1-11H,12-13H2;1H
BRPUJJWXCWBGBS-UHFFFAOYSA-N
Cl.C1CC(=NN1C1=NC2=CC=CC3=CC=CC1=C23)C1=CC=CC=C1
C20H16ClN3
null
null
3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),2,4(12),5,7,9-hexaene hydrochloride
null
null
null
InChI=1S/C20H33N3O/c1-4-6-12-21-13-15-22(16-14-21)17-18(3)23(20(24)5-2)19-10-8-7-9-11-19/h7-11,18H,4-6,12-17H2,1-3H3
BRPUKFSXVUGUHS-UHFFFAOYSA-N
CCCCN1CCN(CC(C)N(C(=O)CC)C2=CC=CC=C2)CC1
C20H33N3O
CCCCN1CCN(CC(C)N(C(=O)CC)C2=CC=CC=C2)CC1
N-[1-(4-butylpiperazin-1-yl)propan-2-yl]-N-phenylpropanamide
N-[1-(4-butylpiperazin-1-yl)propan-2-yl]-N-phenylpropanamide
{"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000285","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C28H30N10OS/c1-2-21-34-24(17-6-5-7-18(14-17)27-36-37-28(29)40-27)25(35-21)26(39)33-20-10-11-22(32-15-20)38-13-12-30-23(38)16-31-19-8-3-4-9-19/h5-7,10-15,19,31H,2-4,8-9,16H2,1H3,(H2,29,37)(H,33,39)(H,34,35)
BRPUOXFHXREWMG-UHFFFAOYSA-N
CCC1=NC(C(=O)NC2=CN=C(C=C2)N2C=CN=C2CNC2CCCC2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)S1
C28H30N10OS
CCC1=NC(C(=O)NC2=CN=C(C=C2)N2C=CN=C2CNC2CCCC2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)S1
null
5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(6-{2-[(cyclopentylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)-2-ethyl-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C16H15N5O2/c17-15-18-16(19-21(15)10-6-2-1-3-7-10)20-13(22)11-8-4-5-9-12(11)14(20)23/h1-7,11-12H,8-9H2,(H2,17,18,19)
BRQJUXMVCVVPRO-UHFFFAOYSA-N
C1C=CCC2C1C(=O)N(C2=O)C3=NN(C(=N3)N)C4=CC=CC=C4
C16H15N5O2
C1C=CCC2C1C(=O)N(C2=O)C3=NN(C(=N3)N)C4=CC=CC=C4
2-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
2-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
{"intermediateNodes":["CHEMONTID:0002183"],"alternativeParents":["CHEMONTID:0001820","CHEMONTID:0000127","CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0003...
{"wo":2,"ep":1,"ca":1}
null
InChI=1S/C29H27N3O4S/c1-34-20-9-6-8-19(15-20)30-29(37)32-26(24-14-12-21(35-2)16-27(24)36-3)17-25(31-32)23-13-11-18-7-4-5-10-22(18)28(23)33/h4-16,26,33H,17H2,1-3H3,(H,30,37)
BRQNIKABNRDCEA-UHFFFAOYSA-N
COC1=CC(=C(C=C1)C2CC(=NN2C(=S)NC3=CC(=CC=C3)OC)C4=C(C5=CC=CC=C5C=C4)O)OC
C29H27N3O4S
COC1=CC(=C(C=C1)C2CC(=NN2C(=S)NC3=CC(=CC=C3)OC)C4=C(C5=CC=CC=C5C=C4)O)OC
3-(2,4-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
5-(2,4-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
null
null
null
InChI=1S/C10H15N5S/c1-8-10(15-7-14-8)5-16-4-3-12-9(2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
BRQOEKZMKDDCBK-UHFFFAOYSA-N
CC(NC#N)=NCCSCC1=C(C)N=CN1
C10H15N5S
null
null
N-cyano-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)ethanimidamide
null
null
null
InChI=1S/C26H29N3O6/c1-14-3-5-22-17(7-14)19(25(32)34-22)11-28-10-16(9-21(27)24(30)31)29(13-28)12-20-18-8-15(2)4-6-23(18)35-26(20)33/h7-8,10,13,21-23H,3-6,9,11-12,27H2,1-2H3/p+1/t21-,22+,23+/m0/s1
BRQQMYZIBXCXST-YTFSRNRJSA-O
[H][C@@]12CCC(C)=CC1=C(CN1C=C(C[C@H](N)C(O)=O)[N+](CC3=C4C=C(C)CC[C@@]4([H])OC3=O)=C1)C(=O)O2
C26H30N3O6
null
null
1,3-bis({[(7aR)-5-methyl-2-oxo-2,6,7,7a-tetrahydro-1-benzofuran-3-yl]methyl})-4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-3-ium
null
null
null
InChI=1S/C32H46N4O3.ClH/c1-22(2)36-30(39)33(4)29(38)32(36)17-25-13-14-26(18-32)35(25)20-24-19-34(21-27(24)23-11-7-5-8-12-23)28(37)31(3)15-9-6-10-16-31;/h5,7-8,11-12,22,24-27H,6,9-10,13-21H2,1-4H3;1H/t24-,25-,26+,27-,32-;/m1./s1
BRQVMJXREVUIFR-WBRCQTSYSA-N
Cl.[H][C@]12CC[C@]([H])(C[C@]3(C1)N(C(C)C)C(=O)N(C)C3=O)N2C[C@H]1CN(C[C@@H]1C1=CC=CC=C1)C(=O)C1(C)CCCCC1
C32H47ClN4O3
null
null
(1S,3S,5R)-1'-methyl-8-{[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl}-3'-(propan-2-yl)-8-azaspiro[bicyclo[3.2.1]octane-3,4'-imidazolidine]-2',5'-dione hydrochloride
null
null
null
InChI=1S/C33H46O5Si/c1-10-36-30(34)28(31(35)37-11-2)26-22-33(8,9)29(27(26)23(3)4)38-39(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,3,10-11,22H2,1-2,4-9H3/t26-,27+,29-/m0/s1
BRRFFXWMCSUUBY-SJIBRTEWSA-N
CCOC(=O)C([C@H]1CC(C)(C)[C@@H](O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@@H]1C(C)=C)C(=O)OCC
C33H46O5Si
null
null
1,3-diethyl 2-[(1S,2S,3S)-3-[(tert-butyldiphenylsilyl)oxy]-4,4-dimethyl-2-(prop-1-en-2-yl)cyclopentyl]propanedioate
null
null
null
InChI=1S/C22H19F10N/c1-18(2,3)12-9-33-10-15(25)16(12)19(5-4-6-19)17-13(23)7-11(8-14(17)24)20(26,21(27,28)29)22(30,31)32/h7-10H,4-6H2,1-3H3
BRRJMJUDPKZUCF-UHFFFAOYSA-N
CC(C)(C)C1=CN=CC(F)=C1C1(CCC1)C1=C(F)C=C(C=C1F)C(F)(C(F)(F)F)C(F)(F)F
C22H19F10N
null
null
3-tert-butyl-4-{1-[2,6-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl}-5-fluoropyridine
null
null
null
InChI=1S/C18H10BrCl3F2N4O5/c1-2-32-17(29)27(16-12(21)6-10(7-13(16)22)33-18(19,23)24)26-14(8-25)9-3-4-11(20)15(5-9)28(30)31/h3-7H,2H2,1H3/b26-14+
BRRJUCILEUVYLT-VULFUBBASA-N
CCOC(=O)N(\N=C(/C#N)C1=CC(=C(Cl)C=C1)[N](=O)=O)C1=C(Cl)C=C(OC(F)(F)Br)C=C1Cl
C18H10BrCl3F2N4O5
CCOC(=O)N(N=C(C#N)C1=CC(=C(Cl)C=C1)N(=O)=O)C1=C(Cl)C=C(OC(F)(F)Br)C=C1Cl
null
(Z)-N-[4-(bromodifluoromethoxy)-2,6-dichlorophenyl]-4-chloro-3-nitrobenzene-1-carbohydrazonoyl cyanide
null
null
null
InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)16-9-12-10-17(12)11-5-7-13(19-4)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,16,18)
BRRLNHOTTUSBSL-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1CC1CNC(=O)OC(C)(C)C
C15H22N2O3
COC1=CC=C(C=C1)N1CC1CNC(=O)OC(C)(C)C
null
tert-butyl N-{[1-(4-methoxyphenyl)aziridin-2-yl]methyl}carbamate
null
null
null
InChI=1S/C25H15NO2/c27-24-17-12-6-4-10-15(17)22-20(24)19(14-8-2-1-3-9-14)21-23(26-22)16-11-5-7-13-18(16)25(21)28/h1-13,19,26H
BRRLYPCKLSSKES-UHFFFAOYSA-N
C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C3=O)NC5=C2C(=O)C6=CC=CC=C65
C25H15NO2
C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C3=O)NC5=C2C(=O)C6=CC=CC=C65
12-phenyl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
12-phenyl-2-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0000367","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000021","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C17H18ClF3N4O3/c1-25(2)13(23-27-14(26)9-10-18)8-5-11-3-6-12(7-4-11)15-22-16(28-24-15)17(19,20)21/h3-4,6-7H,5,8-10H2,1-2H3
BRRPNQPXKSKXAB-UHFFFAOYSA-N
CN(C)C(CCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)=NOC(=O)CCCl
C17H18ClF3N4O3
null
null
[1-(dimethylamino)-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propylidene]amino 3-chloropropanoate
null
null
null
InChI=1S/C57H41NS2Si/c1-57(2)48-34-33-41(58(39-17-6-3-7-18-39)40-31-29-38(30-32-40)44-24-16-25-46-45-23-12-13-26-50(45)59-55(44)46)37-47(48)54-49(57)35-36-53-56(54)60-51-27-14-15-28-52(51)61(53,42-19-8-4-9-20-42)43-21-10-5-11-22-43/h3-37H,1-2H3
BRRQNBOYSNCAJS-UHFFFAOYSA-N
CC1(C2=C(C=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC6=C5SC7=CC=CC=C67)C8=C1C=CC9=C8SC1=CC=CC=C1[Si]9(C1=CC=CC=C1)C1=CC=CC=C1)C
C57H41NS2Si
CC1(C2=C(C=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC6=C5SC7=CC=CC=C67)C8=C1C=CC9=C8SC1=CC=CC=C1[Si]9(C1=CC=CC=C1)C1=CC=CC=C1)C
N-(4-dibenzothiophen-4-ylphenyl)-8,8-dimethyl-N,5,5-triphenylfluoreno[4,3-b][1,4]benzothiasilin-11-amine
9,9-dimethyl-N,14,14-triphenyl-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-21-thia-14-silapentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-5-amine
null
null
null
InChI=1S/C15H12Cl2F4N2O3S/c1-3-27(24,25)12-7-22-6-11(18)14(12)23(2)13-9(16)4-8(5-10(13)17)26-15(19,20)21/h4-7H,3H2,1-2H3
BRRSZRNXDNMSFC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(F)=C1N(C)C1=C(Cl)C=C(OC(F)(F)F)C=C1Cl
C15H12Cl2F4N2O3S
CCS(=O)(=O)C1=CN=CC(F)=C1N(C)C1=C(Cl)C=C(OC(F)(F)F)C=C1Cl
null
N-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3-(ethanesulfonyl)-5-fluoro-N-methylpyridin-4-amine
null
null
null
InChI=1S/C26H33NO6/c1-6-11-23(19-14-15-24(29-4)25(16-19)30-5)27-33-17-20-12-9-10-13-21(20)22(18-31-7-2)26(28)32-8-3/h9-10,12-16,18H,6-8,11,17H2,1-5H3/b22-18+,27-23+
BRRUKCORYIPASQ-HAHVUZPGSA-N
CCC\C(=N/OCC1=C(C=CC=C1)C(=C/OCC)\C(=O)OCC)C1=CC(OC)=C(OC)C=C1
C26H33NO6
null
null
ethyl (2E)-2-[2-({[(E)-[1-(3,4-dimethoxyphenyl)butylidene]amino]oxy}methyl)phenyl]-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C15H11Cl2NO4.C6H15N.C3H9N/c1-7-2-3-8(9-4-5-11(16)18-13(9)17)6-10(7)12(14(19)20)15(21)22;1-4-7(5-2)6-3;1-4(2)3/h2-6,12H,1H3,(H,19,20)(H,21,22);4-6H2,1-3H3;1-3H3
BRRVVNWHPUWTCJ-UHFFFAOYSA-N
CN(C)C.CCN(CC)CC.CC1=C(C=C(C=C1)C1=C(Cl)N=C(Cl)C=C1)C(C(O)=O)C(O)=O
C24H35Cl2N3O4
null
null
2-[5-(2,6-dichloropyridin-3-yl)-2-methylphenyl]propanedioic acid; triethylamine; trimethylamine
null
null
null
InChI=1S/C15H21NO4/c1-20-13-10-8-12(9-11-13)16-14(17)6-4-2-3-5-7-15(18)19/h8-11H,2-7H2,1H3,(H,16,17)(H,18,19)
BRRXQECUSWWINN-UHFFFAOYSA-N
COC1=CC=C(NC(=O)CCCCCCC(O)=O)C=C1
C15H21NO4
COC1=CC=C(C=C1)NC(=O)CCCCCCC(=O)O
8-(4-methoxyanilino)-8-oxooctanoic acid
7-[(4-methoxyphenyl)carbamoyl]heptanoic acid
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0003086","CHEMONTID:0000138","CHEMONTID:0000489","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C13H14ClNO3/c14-6-3-7-15-11-5-2-1-4-10(11)13(12(15)16)17-8-9-18-13/h1-2,4-5H,3,6-9H2
BRRYMMCVXDBXGL-UHFFFAOYSA-N
ClCCCN1C(=O)C2(OCCO2)C2=CC=CC=C12
C13H14ClNO3
null
null
1'-(3-chloropropyl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indol]-2'-one
null
null
null
InChI=1S/C16H14F2N6O3/c1-8-6-19-16(20-7-8)27-10-4-5-11(26-9(2)25)21-12(10)15-22-14(13(17)18)23-24(15)3/h4-7,13H,1-3H3
BRRZEBLJGFDPNR-UHFFFAOYSA-N
CN1N=C(N=C1C1=C(OC2=NC=C(C)C=N2)C=CC(OC(C)=O)=N1)C(F)F
C16H14F2N6O3
null
null
6-[3-(difluoromethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-5-[(5-methylpyrimidin-2-yl)oxy]pyridin-2-yl acetate
null
null
null
InChI=1S/2C6H6O.3C2H5O.Nb/c2*7-6-4-2-1-3-5-6;3*1-2-3;/h2*1-5,7H;3*2H2,1H3;/q;;3*-1;+5/p-2
BRSDKVCOVKRAFD-UHFFFAOYSA-L
CCO[Nb](OCC)(OCC)(OC1=CC=CC=C1)OC1=CC=CC=C1
C18H25NbO5
null
null
triethoxydiphenoxyniobium
null
null
null
InChI=1S/C30H42N4O5/c1-21-8-6-9-26(31)25(21)20-39-24-13-11-23(12-14-24)15-18-30(16-7-17-30)29(37)34(3)27(28(36)33-38)10-4-5-19-32-22(2)35/h6,8-9,11-14,27,38H,4-5,7,10,15-20,31H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1
BRSHFMVACPPGAG-HHHXNRCGSA-N
CN([C@H](CCCCNC(C)=O)C(=O)NO)C(=O)C1(CCC2=CC=C(OCC3=C(C)C=CC=C3N)C=C2)CCC1
C30H42N4O5
CN(C(CCCCNC(C)=O)C(=O)NO)C(=O)C1(CCC2=CC=C(OCC3=C(C)C=CC=C3N)C=C2)CCC1
null
(2R)-2-{1-[1-(2-{4-[(2-amino-6-methylphenyl)methoxy]phenyl}ethyl)cyclobutyl]-N-methylformamido}-6-acetamido-N-hydroxyhexanamide
null
null
null
InChI=1S/C24H30INOS2/c1-4-6-7-10-20(5-2)29-24(26-22-11-8-9-12-23(22)27-3)17-18-28-21-15-13-19(25)14-16-21/h8-9,11-18,20H,4-7,10H2,1-3H3/b18-17+,26-24?
BRSIKCAEFYXPRI-ABFWHEGBSA-N
CCCCCC(CC)SC(\C=C\SC1=CC=C(I)C=C1)=NC1=C(OC)C=CC=C1
C24H30INOS2
null
null
(2E)-3-[(4-iodophenyl)sulfanyl]-N-(2-methoxyphenyl)-1-(octan-3-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C27H38N10O2/c1-33(2)24-16-23(37(31-24)20-7-8-22-21(15-20)26(28)30-18-29-22)27(39)32-36-13-9-19(10-14-36)34(3)25(38)17-35-11-5-4-6-12-35/h7-8,15-16,18-19H,4-6,9-14,17H2,1-3H3,(H,32,39)(H2,28,29,30)
BRSLAOFXAVJBIO-UHFFFAOYSA-N
CN(C)C1=NN(C(=C1)C(=O)NN1CCC(CC1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=C1)N=CN=C2N
C27H38N10O2
null
null
1-(4-aminoquinazolin-6-yl)-3-(dimethylamino)-N-{4-[N-methyl-2-(piperidin-1-yl)acetamido]piperidin-1-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C25H21Br2F3N2O3/c1-23(2,13-33)31-22(34)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(35-32-21,25(28,29)30)14-9-15(26)11-16(27)10-14/h3-11,33H,12-13H2,1-2H3,(H,31,34)
BRSLVWUQOACPSU-UHFFFAOYSA-N
CC(C)(CO)NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Br)=CC(Br)=C2)C(F)(F)F)C2=C1C=CC=C2
C25H21Br2F3N2O3
null
null
4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)naphthalene-1-carboxamide
null
null
null
InChI=1S/C23H23F3N2O4/c1-21(2,20(30)32-3)14-22(31,12-15-7-5-4-6-8-15)19(29)28-17-10-9-16(13-27)18(11-17)23(24,25)26/h4-11,31H,12,14H2,1-3H3,(H,28,29)
BRSNIASQNJGSLO-UHFFFAOYSA-N
COC(=O)C(C)(C)CC(O)(CC1=CC=CC=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
C23H23F3N2O4
COC(=O)C(C)(C)CC(O)(CC1=CC=CC=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
null
methyl 4-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-4-hydroxy-2,2-dimethyl-5-phenylpentanoate
null
null
null
InChI=1S/C27H30N2O7/c1-6-17-11-18(14-30)20(12-22(17)34-5)19-9-10-21(24(31)28-13-16-7-8-16)29-23(19)25(32)35-15-36-26(33)27(2,3)4/h6,9-12,14,16H,1,7-8,13,15H2,2-5H3,(H,28,31)
BRSPDYBXTIYDAN-UHFFFAOYSA-N
CC(C)(C)C(=O)OCOC(=O)C1=C(C=CC(=N1)C(=O)NCC2CC2)C3=C(C=C(C(=C3)OC)C=C)C=O
C27H30N2O7
CC(C)(C)C(=O)OCOC(=O)C1=C(C=CC(=N1)C(=O)NCC2CC2)C3=C(C=C(C(=C3)OC)C=C)C=O
2,2-dimethylpropanoyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
{6-[(cyclopropylmethyl)carbamoyl]-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carbonyloxy}methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H17ClFN3O2/c22-20-4-3-16(23)6-18(20)17(7-21(27)28-12-13-1-2-13)19(9-25)15-5-14(8-24)10-26-11-15/h3-6,10-11,13,17,19H,1-2,7,12H2/t17-,19+/m0/s1
BRSQNRYQFRKEPN-PKOBYXMFSA-N
FC1=CC([C@H](CC(=O)OCC2CC2)[C@H](C#N)C2=CN=CC(=C2)C#N)=C(Cl)C=C1
C21H17ClFN3O2
null
null
cyclopropylmethyl (3R,4S)-3-(2-chloro-5-fluorophenyl)-4-cyano-4-(5-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H18F3N5O3S2/c1-35-23-29-21(31(30-23)15-10-13(24)9-14(27)11-15)22(32)28-20-17(25)7-12(8-18(20)26)16-5-3-4-6-19(16)36(2,33)34/h3-11H,27H2,1-2H3,(H,28,32)
BRSRWQJYPPCGIN-UHFFFAOYSA-N
CSC1=NN(C(=N1)C(=O)NC1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](C)(=O)=O)C1=CC(F)=CC(N)=C1
C23H18F3N5O3S2
null
null
1-(3-amino-5-fluorophenyl)-N-{3,5-difluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-3-(methylsulfanyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C27H25B2N4.C5H7O2.Pd/c1-30(24-15-7-3-8-16-24)28-29(31(2)25-17-9-4-10-18-25)33(27-21-13-6-14-22-27)23-32(28)26-19-11-5-12-20-26;1-4(6)3-5(2)7;/h3-21H,1-2H3;3H,1-2H3;/q-3;-1;+4
BRSXNOMUAUMCLD-UHFFFAOYSA-N
CN(B1B(N(C)C2=CC=CC=C2)N(C2=CC=CC=C2)[C--]2=[Pd+4]3([O]=C(C)[CH-]C(C)=[O]3)[C-]3=CC=CC=C3N12)C1=CC=CC=C1 |c:8,10,16,18,28,33,35,43,45,t:6,14,23,31,41,(2.71,6.07,;4.04,6.84,;5.38,6.07,;5.54,4.54,;4.39,3.51,;4.71,2,;2.93,3.99,;2.61,5.49,;1.14,5.97,;,4.94,;.32,3.43,;1.78,2.96,;7.04,4.22,;7.67,2.81,;6.77,1.57,;7.39,.16,;8....
C32H32B2N4O2Pd
null
null
3,5-dimethyl-3',4'-bis[methyl(phenyl)amino]-5'-phenyl-2λ³,6λ³-dioxa-2',5'-diaza-3',4'-dibora-1-palladaspiro[cyclohexane-1,7'-tricyclo[6.4.0.0²,⁶]dodecane]-1(6'),1'(12'),2,5,8',10'-hexaene-1,1,1,1-tetrakis(ylium)-4-ide-6',6',8'-triuide
null
null
null
InChI=1S/C20H20ClNO2S/c1-4-12-6-11(3)7-13(5-2)17(12)18-16(23)9-14(19(18)24)8-15-10-22-20(21)25-15/h4,6-7,10,14,18H,1,5,8-9H2,2-3H3
BRSYMOYAIDOFJJ-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(CC3=CN=C(Cl)S3)C2=O)C(C=C)=CC(C)=C1
C20H20ClNO2S
null
null
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2-ethenyl-6-ethyl-4-methylphenyl)cyclopentane-1,3-dione
null
null
null
InChI=1S/C43H58N2O11/c1-49-34(46)23-15-4-2-3-5-16-24-45-41-35(44)40(51-26-30-19-11-7-12-20-30)39(32(53-41)27-50-25-29-17-9-6-10-18-29)56-43-37(48)36(47)38-33(54-43)28-52-42(55-38)31-21-13-8-14-22-31/h6-14,17-22,32-33,35-43,45,47-48H,2-5,15-16,23-28,44H2,1H3/t32-,33-,35-,36-,37-,38+,39-,40-,41-,42?,43+/m1/s1
BRTFTLVUGQUEAZ-ICZFOFQQSA-N
[H][C@@]12COC(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](O[C@@H]1[C@@H](COCC3=CC=CC=C3)O[C@@H](NCCCCCCCCC(=O)OC)[C@H](N)[C@H]1OCC1=CC=CC=C1)O2)C1=CC=CC=C1
C43H58N2O11
null
null
methyl 9-{[(2R,3R,4R,5S,6R)-5-{[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-3-amino-4-(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]amino}nonanoate
null
null
null
InChI=1S/C9H14O3/c1-5(2)9(8(11)12)4-7(9)6(3)10/h5,7H,4H2,1-3H3,(H,11,12)
BRTKSKPSSNTPKA-UHFFFAOYSA-N
CC(C)C1(CC1C(=O)C)C(=O)O
C9H14O3
CC(C)C1(CC1C(=O)C)C(=O)O
2-acetyl-1-propan-2-ylcyclopropane-1-carboxylic acid
2-acetyl-1-(propan-2-yl)cyclopropane-1-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002525","CHEMONTID:0000118","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Gamma-keto acid","Cyclopropanecarboxylic acid or derivatives","Cyclopropanecarboxylic acid","Ketone","Monocarboxylic acid or derivatives...
null
null
InChI=1S/C16H12BrCl3N2S2/c1-3-11-15(23-12-5-4-8(17)6-10(12)18)14(22(2)21-11)9-7-13(19)24-16(9)20/h4-7H,3H2,1-2H3
BRTMMYKYSVMGNK-UHFFFAOYSA-N
CCC1=NN(C)C(=C1SC1=C(Cl)C=C(Br)C=C1)C1=C(Cl)SC(Cl)=C1
C16H12BrCl3N2S2
null
null
4-[(4-bromo-2-chlorophenyl)sulfanyl]-5-(2,5-dichlorothiophen-3-yl)-3-ethyl-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C11H10ClF2N3O3S/c1-5-16-7(9(13)14)8(21-5)10(18)15-2-3-19-11-17-6(12)4-20-11/h4,9H,2-3H2,1H3,(H,15,18)
BRTXPCUWVCSXNB-UHFFFAOYSA-N
CC1=NC(C(F)F)=C(S1)C(=O)NCCOC1=NC(Cl)=CO1
C11H10ClF2N3O3S
CC1=NC(C(F)F)=C(S1)C(=O)NCCOC1=NC(Cl)=CO1
null
N-{2-[(4-chloro-1,3-oxazol-2-yl)oxy]ethyl}-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C30H42O6/c1-5-7-9-11-13-15-25(31)21-17-23(29(33)27(19-21)35-3)24-18-22(20-28(36-4)30(24)34)26(32)16-14-12-10-8-6-2/h17-20,33-34H,5-16H2,1-4H3
BRTXWTAEDGPANQ-UHFFFAOYSA-N
CCCCCCCC(=O)C1=CC(=C(O)C(OC)=C1)C1=C(O)C(OC)=CC(=C1)C(=O)CCCCCCC
C30H42O6
CCCCCCCC(=O)C1=CC(=C(C(=C1)C2=CC(=CC(=C2O)OC)C(=O)CCCCCCC)O)OC
1-[4-hydroxy-3-(2-hydroxy-3-methoxy-5-octanoylphenyl)-5-methoxyphenyl]octan-1-one
1-{2',6-dihydroxy-3',5-dimethoxy-5'-octanoyl-[1,1'-biphenyl]-3-yl}octan-1-one
null
null
null
InChI=1S/C21H18Cl2N2O2/c1-2-21(26)27-10-9-17(16-6-4-3-5-15(16)12-24)18(13-25)14-7-8-19(22)20(23)11-14/h3-8,11,17-18H,2,9-10H2,1H3/t17-,18-/m0/s1
BRTYUOTXGUYRFR-ROUUACIJSA-N
CCC(=O)OCC[C@H]([C@@H](C#N)C1=CC(Cl)=C(Cl)C=C1)C1=C(C=CC=C1)C#N
C21H18Cl2N2O2
null
null
(3R,4R)-4-cyano-3-(2-cyanophenyl)-4-(3,4-dichlorophenyl)butyl propanoate
null
null
null
InChI=1S/C26H18Cl2N2.2C12H8N2.Ni/c27-21-11-15-23(16-12-21)29-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)30-24-17-13-22(28)14-18-24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-18H;2*1-8H;/q;;;+2
BRTZXHKZEDSACJ-UHFFFAOYSA-N
ClC1=CC=C(C=C1)[N]1=C(C(C2=CC=CC=C2)=[N](C2=CC=C(Cl)C=C2)[Ni++]1123[N]4=CC=CC5=C4C4=C(C=CC=[N]14)C=C5)C1=CC=CC=C1.C1=CC4=C(C5=C(C=CC=[N]25)C=C4)[N]3=C1 |c:3,5,13,15,24,31,33,38,44,49,51,53,59,65,t:1,8,11,17,19,21,29,36,40,47,55,57,61,69,(5.22,21.15,;5.22,19.73,;3.89,18.96,;3.89,17.42,;5.22,16.65,;6.55,17.42,;6.55,18.96...
C50H34Cl2N6Ni
null
null
null
null
null
null
InChI=1S/C19H23N5O3S/c1-21-17-16(18(26)22(2)19(21)27)24(12-20-17)8-4-3-5-15(25)23-9-6-14-13(11-23)7-10-28-14/h7,10,12H,3-6,8-9,11H2,1-2H3
BRUCDOWOMZBSHU-UHFFFAOYSA-N
CN1C2=C(N(CCCCC(=O)N3CCC4=C(C3)C=CS4)C=N2)C(=O)N(C)C1=O
C19H23N5O3S
CN1C2=C(N(CCCCC(=O)N3CCC4=C(C3)C=CS4)C=N2)C(=O)N(C)C1=O
7-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-oxopentyl]-1,3-dimethylpurine-2,6-dione
1,3-dimethyl-7-(5-oxo-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pentyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
{"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0000344","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
{"us":1}
null
InChI=1S/C24H24Cl4OS2/c1-7-12-10-17(26)15(13-8-9-16(25)20(28)19(13)27)11-14(12)18-21(29)23(2,3)31-24(4,5)22(18)30-6/h8-11H,7H2,1-6H3
BRUDTKLMJZYTOK-UHFFFAOYSA-N
CCC1=CC(Cl)=C(C=C1C1=C(SC)C(C)(C)SC(C)(C)C1=O)C1=C(Cl)C(Cl)=C(Cl)C=C1
C24H24Cl4OS2
null
null
2,2,6,6-tetramethyl-5-(methylsulfanyl)-4-{2',3',4',6-tetrachloro-4-ethyl-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C22H33N3O2S/c1-5-16(26-4)12-14-6-11-18-19(14)20-21(23-13-24-22(20)28-18)27-17-9-7-15(8-10-17)25(2)3/h13-17H,5-12H2,1-4H3/t14-,15-,16-,17-/m1/s1
BRULXRJRBYTUED-QBPKDAKJSA-N
CC[C@H](C[C@H]1CCC2=C1C1=C(O[C@H]3CC[C@@H](CC3)N(C)C)N=CN=C1S2)OC
C22H33N3O2S
CCC(CC1CCC2=C1C1=C(OC3CCC(CC3)N(C)C)N=CN=C1S2)OC
null
(1r,4r)-4-{[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy}-N,N-dimethylcyclohexan-1-amine
null
{"us":3,"wo":1}
null
InChI=1S/C13H14F3NO2/c1-18-11-3-2-8(4-10(11)13(14,15)16)12-5-9(6-19-12)17-7-12/h2-4,9,17H,5-7H2,1H3
BRUNANHOMVRNMO-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C12CNC(CO1)C2)C(F)(F)F
C13H14F3NO2
null
null
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
null
null
null