Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C12H16N2O3/c1-14-9-5-7(12(15)16-2)6-10(11(9)13)17-8-3-4-8/h5-6,8,14H,3-4,13H2,1-2H3
BOJWJQAOIUYQSE-UHFFFAOYSA-N
CNC1=CC(=CC(OC2CC2)=C1N)C(=O)OC
C12H16N2O3
CNC1=CC(=CC(OC2CC2)=C1N)C(=O)OC
null
methyl 4-amino-3-cyclopropoxy-5-(methylamino)benzoate
null
null
null
InChI=1S/C31H43N5O6S/c1-3-4-16-35(2)29(32)25-12-10-24(11-13-25)27-19-26(42-34-27)20-31(39)14-17-36(18-15-31)28(30(37)38)21-33-43(40,41)22-23-8-6-5-7-9-23/h5-13,26,28,32-33,39H,3-4,14-22H2,1-2H3,(H,37,38)
BOJZODMTLBGDOV-UHFFFAOYSA-N
CCCCN(C)C(=N)C1=CC=C(C=C1)C1=NOC(CC2(O)CCN(CC2)C(CN[S](=O)(=O)CC2=CC=CC=C2)C(O)=O)C1
C31H43N5O6S
CCCCN(C)C(=N)C1=CC=C(C=C1)C1=NOC(CC2(O)CCN(CC2)C(CNS(=O)(=O)CC2=CC=CC=C2)C(O)=O)C1
null
2-[4-({3-[4-(N-butyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-hydroxypiperidin-1-yl]-3-(phenylmethanesulfonamido)propanoic acid
null
null
null
InChI=1S/C27H30N2O5S/c1-27(2,3)24-13-18(21-7-6-10-28-26(21)30)12-22-23(16-34-25(22)24)20-9-8-17(11-19(20)15-33-4)14-29-35(5,31)32/h6-13,16,29H,14-15H2,1-5H3,(H,28,30)
BOKBOEDZPYZYRS-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC2=C1OC=C2C3=C(C=C(C=C3)CNS(=O)(=O)C)COC)C4=CC=CNC4=O
C27H30N2O5S
CC(C)(C)C1=CC(=CC2=C1OC=C2C3=C(C=C(C=C3)CNS(=O)(=O)C)COC)C4=CC=CNC4=O
N-[[4-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]-3-(methoxymethyl)phenyl]methyl]methanesulfonamide
N-({4-[7-tert-butyl-5-(2-oxo-1,2-dihydropyridin-3-yl)-1-benzofuran-3-yl]-3-(methoxymethyl)phenyl}methyl)methanesulfonamide
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001160","CHEMONTID:0000367","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003137","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"ep":1,"jp":1,"us":2}
null
InChI=1S/C27H28N2O6/c1-4-16-7-5-8-17(13-16)19-15-28-25(26(32)24-20(30)9-6-10-21(24)31)27(33)29(19)18-11-12-22(34-2)23(14-18)35-3/h1,5,7-8,13,15,18,22-23,30H,6,9-12,14H2,2-3H3
BOKIJCXXRIUHGU-UHFFFAOYSA-N
COC1CCC(CC1OC)N1C(=O)C(=NC=C1C1=CC(=CC=C1)C#C)C(=O)C1=C(O)CCCC1=O
C27H28N2O6
null
null
1-(3,4-dimethoxycyclohexyl)-6-(3-ethynylphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H26N2O3S/c1-5-14-9-13(3)10-15(11-14)16-12-18(22-4,23-20-16)17(21)19-7-8-24-6-2/h9-11H,5-8,12H2,1-4H3,(H,19,21)
BOKJQCBNVHDXDK-UHFFFAOYSA-N
CCSCCNC(=O)C1(CC(=NO1)C1=CC(CC)=CC(C)=C1)OC
C18H26N2O3S
null
null
3-(3-ethyl-5-methylphenyl)-N-[2-(ethylsulfanyl)ethyl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C20H24N6O5/c1-12(14-7-5-6-8-15(14)16(24-28-3)20(27)21-2)23-31-18(13-9-10-13)17(25-29-4)19-22-11-30-26-19/h5-8,11,13,18H,9-10H2,1-4H3,(H,21,27)/b23-12+,24-16+,25-17-
BOKJQXBQZHSQJQ-JZCAZPPFSA-N
CNC(=O)C(=N\OC)\C1=C(C=CC=C1)/C(/C)=N/OC(C1CC1)C(=N\OC)\C1=NOC=N1
C20H24N6O5
CNC(=O)C(=NOC)C1=C(C=CC=C1)C(C)=NOC(C1CC1)C(=NOC)C1=NOC=N1
null
(2E)-2-{2-[(3E,7E)-5-cyclopropyl-4-(1,2,4-oxadiazol-3-yl)-2,6-dioxa-3,7-diazanona-3,7-dien-8-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C17H12N2O7/c1-11(20)26-17-9-7-13(18(22)23)10-14(17)16(21)8-6-12-4-2-3-5-15(12)19(24)25/h2-10H,1H3
BOKJUFCJNOYKQT-UHFFFAOYSA-N
CC(=O)OC1=C(C=C(C=C1)[N](=O)=O)C(=O)C=CC1=C(C=CC=C1)[N](=O)=O
C17H12N2O7
null
null
4-nitro-2-[3-(2-nitrophenyl)prop-2-enoyl]phenyl acetate
null
null
null
InChI=1S/C17H19BF3N3O2S/c19-17(20,21)13-7-11-9-26-18(25)14(11)8-12(13)15(10-3-4-10)22-23-16(27)24-5-1-2-6-24/h7-8,10,25H,1-6,9H2,(H,23,27)
BOKOOTFADAWSLV-UHFFFAOYSA-N
OB1OCC2=CC(=C(C=C12)C(=NNC(=S)N1CCCC1)C1CC1)C(F)(F)F
C17H19BF3N3O2S
null
null
N-({cyclopropyl[1-hydroxy-5-(trifluoromethyl)-1,3-dihydro-2,1-benzoxaborol-6-yl]methylidene}amino)pyrrolidine-1-carbothioamide
null
null
null
InChI=1S/C49H30N2/c1-3-13-33(14-4-1)49-41-21-11-20-40-37-18-8-10-23-44(37)51(48(40)41)45-24-12-19-39(47(45)49)35-27-25-31(29-42(35)49)32-26-28-38-36-17-7-9-22-43(36)50(46(38)30-32)34-15-5-2-6-16-34/h1-30H
BOKUQZVATSKKAD-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C2C3=C4C(=CC=C3)N3C5=CC=CC=C5C5=C3C(=CC=C5)C4(C2=C1)C1=CC=CC=C1
C49H30N2
null
null
14-phenyl-17-(9-phenyl-9H-carbazol-2-yl)-2-azaheptacyclo[12.10.1.1²,⁹.0³,⁸.0¹⁵,²⁰.0²¹,²⁵.0¹³,²⁶]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
null
null
null
InChI=1S/C11H12Cl4N2/c1-6(2)11(3,15)17-16-10-8(13)4-7(12)5-9(10)14/h4-6H,1-3H3
BOKZYHDSEFCKQY-UHFFFAOYSA-N
CC(C)C(C)(Cl)N=NC1=C(Cl)C=C(Cl)C=C1Cl
C11H12Cl4N2
CC(C)C(C)(Cl)N=NC1=C(Cl)C=C(Cl)C=C1Cl
null
(2-chloro-3-methylbutan-2-yl)(2,4,6-trichlorophenyl)diazene
null
null
null
InChI=1S/C16H14O3/c1-12(17)14-8-5-9-15(18)16(10-14)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
BOLAFLQWFIRXSI-UHFFFAOYSA-N
CC(=O)C1=CC=CC(=O)C(OCC2=CC=CC=C2)=C1
C16H14O3
null
null
4-acetyl-2-(benzyloxy)cyclohepta-2,4,6-trien-1-one
null
null
null
InChI=1S/C22H23FN8O4/c1-29(2)11-18(32)30(3)12-5-7-16(15(23)10-12)25-21(33)20-26-22(34-4)27-31(20)13-6-8-17-14(9-13)19(24)28-35-17/h5-10H,11H2,1-4H3,(H2,24,28)(H,25,33)
BOLAGAACDFYUIL-UHFFFAOYSA-N
COC1=NN(C(=N1)C(=O)NC1=C(F)C=C(C=C1)N(C)C(=O)CN(C)C)C1=CC=C2ON=C(N)C2=C1
C22H23FN8O4
COC1=NN(C(=N1)C(=O)NC1=C(F)C=C(C=C1)N(C)C(=O)CN(C)C)C1=CC=C2ON=C(N)C2=C1
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-{4-[2-(dimethylamino)-N-methylacetamido]-2-fluorophenyl}-3-methoxy-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C20H35NO8S/c1-8-14(9-2)27-16-12-13(18(22)26-10-3)11-15(17(16)29-30(7,24)25)21-19(23)28-20(4,5)6/h12,14-17H,8-11H2,1-7H3,(H,21,23)/t15-,16-,17+/m1/s1
BOLBAKMCXOYIMT-ZACQAIPSSA-N
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O[S](C)(=O)=O)[C@@H](C1)NC(=O)OC(C)(C)C
C20H35NO8S
null
null
ethyl (3R,4S,5R)-5-{[(tert-butoxy)carbonyl]amino}-4-(methanesulfonyloxy)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
null
null
null
InChI=1S/C21H26ClNO2/c1-4-17-7-6-8-18(5-2)21(17)23(20(24)15-22)13-14-25-19-11-9-16(3)10-12-19/h6-12H,4-5,13-15H2,1-3H3
BOLCOGKTJVGPOQ-UHFFFAOYSA-N
CCC1=CC=CC(CC)=C1N(CCOC1=CC=C(C)C=C1)C(=O)CCl
C21H26ClNO2
null
null
2-chloro-N-(2,6-diethylphenyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
null
null
null
InChI=1S/C22H26FNO3/c1-14-9-11-24(12-10-14)21(16-3-6-18(23)7-4-16)19-8-5-17(13-20(19)25)15(2)22(26)27/h3-8,13-15,21,25H,9-12H2,1-2H3,(H,26,27)/t15-,21?/m1/s1
BOLFBZIMLORDSU-RBFZIWAESA-N
C[C@@H](C(O)=O)C1=CC(O)=C(C=C1)C(N1CCC(C)CC1)C1=CC=C(F)C=C1
C22H26FNO3
CC1CCN(CC1)C(C2=CC=C(C=C2)F)C3=C(C=C(C=C3)C(C)C(=O)O)O
(2R)-2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-hydroxyphenyl]propanoic acid
(2R)-2-{4-[(4-fluorophenyl)(4-methylpiperidin-1-yl)methyl]-3-hydroxyphenyl}propanoic acid
{"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0000051","CHEMONTID:0001563","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000195","CHEMONTID:0004176","CHEMONTID:0002239","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:000415...
null
null
InChI=1S/C21H23N5O5/c1-13-11-22-20(31-13)14-8-9-18(19(10-14)29-4)30-12-15-16(6-5-7-17(15)28-3)26-21(27)25(2)23-24-26/h5-10,13H,11-12H2,1-4H3
BOLJIIMAJYKTIP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=NCC(C)O1
C21H23N5O5
null
null
1-(3-methoxy-2-{[2-methoxy-4-(5-methyl-4,5-dihydro-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/C27H19F5N4O/c28-24(29)23-21(14-18(15-33)22(35-23)17-6-8-20(9-7-17)27(30,31)32)25(37)36-12-10-26(16-34,11-13-36)19-4-2-1-3-5-19/h1-9,14,24H,10-13H2
BOLKLIANJMRKPQ-UHFFFAOYSA-N
FC(F)C1=C(C=C(C#N)C(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)N1CCC(CC1)(C#N)C1=CC=CC=C1
C27H19F5N4O
null
null
5-(4-cyano-4-phenylpiperidine-1-carbonyl)-6-(difluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C24H35N5O5/c1-24(2,3)34-23(30)27(5)14-13-26(4)16-19-17-28(21-8-6-7-15-33-21)25-22(19)18-9-11-20(12-10-18)29(31)32/h9-12,17,21H,6-8,13-16H2,1-5H3
BOLNPPLEEKFCMP-UHFFFAOYSA-N
CN(CCN(C)C(=O)OC(C)(C)C)CC1=CN(N=C1C1=CC=C(C=C1)[N](=O)=O)C1CCCCO1
C24H35N5O5
CC(C)(C)OC(=O)N(C)CCN(C)CC1=CN(N=C1C2=CC=C(C=C2)[N+](=O)[O-])C3CCCCO3
tert-butyl N-methyl-N-[2-[methyl-[[3-(4-nitrophenyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
tert-butyl N-methyl-N-{2-[methyl({[3-(4-nitrophenyl)-1-(oxan-2-yl)-1H-pyrazol-4-yl]methyl})amino]ethyl}carbamate
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0003899","CHEMONTID:0002012","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394...
{"us":3,"wo":1}
null
InChI=1S/C22H34O12/c1-7-29-15(23)21(16(24)30-8-2,17(25)31-9-3)13-14-22(18(26)32-10-4,19(27)33-11-5)20(28)34-12-6/h7-14H2,1-6H3
BOLOEIOCECGYNX-UHFFFAOYSA-N
CCOC(=O)C(CCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
C22H34O12
null
null
1,1,1,4,4,4-hexaethyl butane-1,1,1,4,4,4-hexacarboxylate
null
null
null
InChI=1S/C18H20N2O3/c1-18(2)9-14(23-4)15(11-7-5-6-8-12(11)18)16-13(21)10-19-20(3)17(16)22/h5-8,10,21H,9H2,1-4H3
BOMAMLRREVKDKN-UHFFFAOYSA-N
COC1=C(C2=CC=CC=C2C(C)(C)C1)C1=C(O)C=NN(C)C1=O
C18H20N2O3
null
null
5-hydroxy-4-(2-methoxy-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C14H20N2O4/c1-19-13(17)11-9-10(16-8-4-6-12(11)16)5-3-7-15-14(18)20-2/h9H,3-8H2,1-2H3,(H,15,18)
BOMFNJYGQXFPGE-UHFFFAOYSA-N
COC(=O)C1=C2CCCN2C(=C1)CCCNC(=O)OC
C14H20N2O4
COC(=O)C1=C2CCCN2C(=C1)CCCNC(=O)OC
methyl 3-[3-(methoxycarbonylamino)propyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
methyl 5-{3-[(methoxycarbonyl)amino]propyl}-2,3-dihydro-1H-pyrrolizine-7-carboxylate
{"alternativeParents":["CHEMONTID:0002554","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0004787","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000219","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C20H15ClN4O/c1-14-10-11-25(24-14)19-17(15-6-3-2-4-7-15)8-5-9-18(19)26-20-22-12-16(21)13-23-20/h2-13H,1H3
BOMIOVOMZQDGHX-UHFFFAOYSA-N
CC1=NN(C=C1)C1=C(C=CC=C1OC1=NC=C(Cl)C=N1)C1=CC=CC=C1
C20H15ClN4O
null
null
5-chloro-2-{[2-(3-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C24H22ClF4N2O10P/c1-36-13-3-7-15(8-4-13)40-42(35,41-16-9-5-14(37-2)6-10-16)38-12-23(20(26)27)19(33)24(28,29)21(39-23)31-11-17(25)18(32)30-22(31)34/h3-11,19-21,33H,12H2,1-2H3,(H,30,32,34)/t19-,21-,23-/m1/s1
BOMLQQYIDFBHQZ-KJXAQDMKSA-N
COC1=CC=C(C=C1)OP(=O)(OC[C@@]2([C@H](C([C@@H](O2)N3C=C(C(=O)NC3=O)Cl)(F)F)O)C(F)F)OC4=CC=C(C=C4)OC
C24H22ClF4N2O10P
COC1=CC=C(C=C1)OP(=O)(OCC2(C(C(C(O2)N3C=C(C(=O)NC3=O)Cl)(F)F)O)C(F)F)OC4=CC=C(C=C4)OC
[(2R,3R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
null
{"wo":1,"us":2}
null
InChI=1S/C25H28F3NO3/c1-3-17(2)22(24(27)28)5-4-6-23(30)31-16-15-18-7-13-21(14-8-18)32-25(29)19-9-11-20(26)12-10-19/h7-14,17,29H,3-6,15-16H2,1-2H3
BOMMPOKVIYSQIF-UHFFFAOYSA-N
CCC(C)C(CCCC(=O)OCCC1=CC=C(OC(=N)C2=CC=C(F)C=C2)C=C1)=C(F)F
C25H28F3NO3
null
null
2-[4-(4-fluorobenzenecarboximidoyloxy)phenyl]ethyl 5-(difluoromethylidene)-6-methyloctanoate
null
null
null
InChI=1S/C21H32N4O5/c1-4-15(26)9-6-5-7-10-16-21(30)25-12-8-11-17(25)20(29)23-13(2)18(27)22-14(3)19(28)24-16/h1,13-17,26H,5-12H2,2-3H3,(H,22,27)(H,23,29)(H,24,28)
BOMMPZXUNIWVGR-UHFFFAOYSA-N
CC1NC(=O)C2CCCN2C(=O)C(CCCCCC(O)C#C)NC(=O)C(C)NC1=O
C21H32N4O5
null
null
9-(6-hydroxyoct-7-yn-1-yl)-3,6-dimethyl-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
null
null
null
InChI=1S/C24H28ClN3O/c1-18(2)5-6-19-7-8-22(23(25)14-19)24(15-21-4-3-11-26-16-21)28-27-17-20-9-12-29-13-10-20/h3-4,7-8,11,14,16,18,20,27H,9-10,12-13,15,17H2,1-2H3
BOMQNKWORFWEIQ-UHFFFAOYSA-N
CC(C)C#CC1=CC(Cl)=C(C=C1)C(CC1=CN=CC=C1)=NNCC1CCOCC1
C24H28ClN3O
null
null
3-{2-[2-chloro-4-(3-methylbut-1-yn-1-yl)phenyl]-2-{2-[(oxan-4-yl)methyl]hydrazin-1-ylidene}ethyl}pyridine
null
null
null
InChI=1S/C13H22N2.HI/c1-9(2)11-7-14-8-12(10(3)4)13(11)15(5)6;/h7-10H,1-6H3;1H
BOMQZSZOQFKRDK-UHFFFAOYSA-N
I.CC(C)C1=CN=CC(C(C)C)=C1N(C)C
C13H23IN2
null
null
N,N-dimethyl-3,5-bis(propan-2-yl)pyridin-4-amine hydroiodide
null
null
null
InChI=1S/C21H19ClF3N5O2/c1-29-20(31)30(28-27-29)18-9-3-7-16(21(23,24)25)15(18)12-32-19-10-4-8-17(26-19)13-5-2-6-14(22)11-13/h3-4,7-11,13H,2,5-6,12H2,1H3
BOMSEBIDTGVKOU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=CC(=N2)C2CCCC(Cl)=C2)C(=CC=C1)C(F)(F)F
C21H19ClF3N5O2
null
null
1-[2-({[6-(3-chlorocyclohex-2-en-1-yl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28N4O2/c1-5-6-11-25-30-18(2)27(26-19(3)31-34-20(26)4)28(33)32(25)17-21-12-14-22(15-13-21)24-10-8-7-9-23(24)16-29/h7-10,12-15H,5-6,11,17H2,1-4H3
BOMUFPWTAWIUQA-UHFFFAOYSA-N
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)C4=C(ON=C4C)C)C
C28H28N4O2
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)C4=C(ON=C4C)C)C
2-[4-[[2-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]benzonitrile
4'-{[2-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}-[1,1'-biphenyl]-2-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Biphenylcarbonit...
{"jp":1,"wo":3,"ep":2,"ca":1,"us":8}
null
InChI=1S/C21H23N2.C4H8O.2C4H11Si.Sc/c1-14(2)17-10-6-11-18(15(3)4)21(17)23-19-12-5-8-16-9-7-13-22-20(16)19;1-2-4-5-3-1;2*1-5(2,3)4;/h5-15H,1-4H3;1-4H2;2*1H2,2-4H3;/q-1;;2*-1;+3
BOMXPHFEIVHXGK-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1[N-]1C2=C3C(C=CC=[N]3[Sc+3]1([CH2-][Si](C)(C)C)([CH2-][Si](C)(C)C)[O]1CCCC1)=CC=C2 |c:5,10,17,19,39,41,t:3,14,(12.77,8.75,;13.99,8.04,;15.21,8.75,;13.99,6.64,;15.31,5.87,;15.31,4.35,;13.99,3.58,;12.67,4.35,;11.45,3.64,;10.23,4.35,;11.45,2.24,;12.67,5.87,;11.08,6.78,;11.08,8.39,;9.7,9.2,;9.7,10.81...
C33H53N2OScSi2
null
null
null
null
null
null
InChI=1S/C29H29BrIN5O3/c1-19-17-20(28(22-11-6-7-12-24(22)30)32-39-21-9-4-3-5-10-21)15-16-27(19)38-18-23-25(31)13-8-14-26(23)36-29(37)35(2)33-34-36/h6-8,11-17,21H,3-5,9-10,18H2,1-2H3
BOMYORXQSGBCBW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C(=NOC2CCCCC2)C2=C(Br)C=CC=C2)C(I)=CC=C1
C29H29BrIN5O3
null
null
1-[2-({4-[(2-bromophenyl)[(cyclohexyloxy)imino]methyl]-2-methylphenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H13BrN4O6S/c1-13-2-4-14(5-3-13)23(21,22)11-6-8(12)9(15(17)18)7-10(11)16(19)20/h6-7H,2-5H2,1H3
BOMZXNVRZUWVIK-UHFFFAOYSA-N
CN1CCN(CC1)[S](=O)(=O)C1=C(C=C(C(Br)=C1)[N](=O)=O)[N](=O)=O
C11H13BrN4O6S
null
null
1-(5-bromo-2,4-dinitrobenzenesulfonyl)-4-methylpiperazine
null
null
null
InChI=1S/C14H16N4O6/c1-8(19)22-6-11-10(23-9(2)20)5-13(24-11)17-4-3-12-15-7-16-18(12)14(17)21/h3-4,7,10-11,13H,5-6H2,1-2H3/t10-,11+,13-/m0/s1
BONBRRHRPDOKOK-LOWVWBTDSA-N
CC(=O)OC[C@H]1O[C@@H](C[C@@H]1OC(C)=O)N1C=CC2=NC=NN2C1=O
C14H16N4O6
CC(=O)OCC1OC(CC1OC(C)=O)N1C=CC2=NC=NN2C1=O
null
[(2R,3S,5S)-3-(acetyloxy)-5-{5-oxo-5H,6H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl}oxolan-2-yl]methyl acetate
null
null
null
InChI=1S/C17H12Cl2F3IN4/c1-2-10(15-11(18)3-9(4-12(15)19)17(20,21)22)16-13(23)5-24-6-14(16)27-8-25-7-26-27/h3-8,10H,2H2,1H3
BONCHNCAALABGG-UHFFFAOYSA-N
CCC(C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=C(I)C=NC=C1N1C=NC=N1
C17H12Cl2F3IN4
null
null
4-{1-[2,6-dichloro-4-(trifluoromethyl)phenyl]propyl}-3-iodo-5-(1H-1,2,4-triazol-1-yl)pyridine
null
null
null
InChI=1S/C20H18Cl2F3N5O2/c1-10-16(18(23)28(2)26-10)19(31)29(12-3-4-12)9-11-7-13(21)17(14(22)8-11)30-6-5-15(27-30)32-20(24)25/h5-8,12,20H,3-4,9H2,1-2H3
BONCUQUMJOQIOC-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=CC(Cl)=C(N3C=CC(OC(F)F)=N3)C(Cl)=C2)C2CC2)=C1F
C20H18Cl2F3N5O2
null
null
N-cyclopropyl-N-({3,5-dichloro-4-[3-(difluoromethoxy)-1H-pyrazol-1-yl]phenyl}methyl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H26N6O/c1-14-17(11-21-25(14)3)22-19(27)13-26-10-6-7-15(12-26)20-23-16-8-4-5-9-18(16)24(20)2/h4-5,8-9,11,15H,6-7,10,12-13H2,1-3H3,(H,22,27)
BONDLFKYAYSUHC-UHFFFAOYSA-N
CN1N=CC(NC(=O)CN2CCCC(C2)C2=NC3=CC=CC=C3N2C)=C1C
C20H26N6O
CC1=C(C=NN1C)NC(=O)CN2CCCC(C2)C3=NC4=CC=CC=C4N3C
N-(1,5-dimethylpyrazol-4-yl)-2-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]acetamide
N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0003282","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"wo":1}
null
InChI=1S/C27H23N5O3/c1-17-10-11-18(15-22(17)29-26(33)23-16-28-24-9-5-6-12-32(23)24)25-30-27(35-31-25)19-13-21(14-19)34-20-7-3-2-4-8-20/h2-12,15-16,19,21H,13-14H2,1H3,(H,29,33)/t19-,21-
BONFHDALURAOOJ-XUTJKUGGSA-N
CC1=C(NC(=O)C2=CN=C3C=CC=CN23)C=C(C=C1)C1=NOC(=N1)[C@H]1C[C@@H](C1)OC1=CC=CC=C1
C27H23N5O3
null
null
N-(2-methyl-5-{5-[(1r,3r)-3-phenoxycyclobutyl]-1,2,4-oxadiazol-3-yl}phenyl)imidazo[1,2-a]pyridine-3-carboxamide
null
null
null
InChI=1S/C25H18ClF4N5O2/c1-2-37-22(36)9-6-15-4-3-5-16(12-15)18-14-31-24(32-17-7-8-20(27)19(26)13-17)33-23(18)35-11-10-21(34-35)25(28,29)30/h3-14H,2H2,1H3,(H,31,32,33)/b9-6+
BONGGMXCVDCNCV-RMKNXTFCSA-N
CCOC(=O)/C=C/C1=CC(=CC=C1)C2=CN=C(N=C2N3C=CC(=N3)C(F)(F)F)NC4=CC(=C(C=C4)F)Cl
C25H18ClF4N5O2
CCOC(=O)C=CC1=CC(=CC=C1)C2=CN=C(N=C2N3C=CC(=N3)C(F)(F)F)NC4=CC(=C(C=C4)F)Cl
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
ethyl (2E)-3-(3-{2-[(3-chloro-4-fluorophenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}phenyl)prop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000037","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0000324","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003626","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:000...
{"us":1}
null
InChI=1S/C31H40ClN7O3/c1-33-30(41)37-13-10-24(11-14-37)36-31(42)39-16-15-38(19-25(39)18-27(40)35-23-7-8-23)29-26-9-6-22(32)17-21(26)5-4-20-3-2-12-34-28(20)29/h2-3,6,9,12,17,23-25,29H,4-5,7-8,10-11,13-16,18-19H2,1H3,(H,33,41)(H,35,40)(H,36,42)
BONHFVDQAFMXAJ-UHFFFAOYSA-N
CNC(=O)N1CCC(CC1)NC(=O)N1CCN(CC1CC(=O)NC1CC1)C1C2=CC=C(Cl)C=C2CCC2=CC=CN=C12
C31H40ClN7O3
CNC(=O)N1CCC(CC1)NC(=O)N1CCN(CC1CC(=O)NC1CC1)C1C2=CC=C(Cl)C=C2CCC2=CC=CN=C12
null
4-{13-chloro-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-[(cyclopropylcarbamoyl)methyl]-N-[1-(methylcarbamoyl)piperidin-4-yl]piperazine-1-carboxamide
null
null
null
InChI=1S/C9H9ClN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3
BONPJGBKCCVVSW-UHFFFAOYSA-N
CNC(C#N)C1=CC(Cl)=CC=C1
C9H9ClN2
CNC(C#N)C1=CC(=CC=C1)Cl
2-(3-chlorophenyl)-2-(methylamino)acetonitrile
2-(3-chlorophenyl)-2-(methylamino)acetonitrile
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0004453","CHEMONTID:0002228","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000035",...
{"ep":1}
null
InChI=1S/C10H13BrF7NO2S/c1-7(6(19)20,2-3-9(11,14)15)22(21)5-4-8(12,13)10(16,17)18/h2-5H2,1H3,(H2,19,20)
BONRDCMMCNSBPM-UHFFFAOYSA-N
CC(CCC(F)(F)Br)(C(N)=O)[S](=O)CCC(F)(F)C(F)(F)F
C10H13BrF7NO2S
null
null
5-bromo-5,5-difluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutanesulfinyl)pentanamide
null
null
null
InChI=1S/C32H57N9O12S/c1-17(2)25(34)30(50)37-18(9-12-54-3)27(47)40-21(15-43)28(48)39-20(14-42)26(46)35-13-24(45)36-22(16-44)31(51)41-11-6-8-23(41)29(49)38-19(32(52)53)7-4-5-10-33/h17-23,25,42-44H,4-16,33-34H2,1-3H3,(H,35,46)(H,36,45)(H,37,50)(H,38,49)(H,39,48)(H,40,47)(H,52,53)/t18-,19-,20-,21-,22-,23-,25-/m0/s1
BONRJAXQTJHACS-QRZAQWHPSA-N
CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
C32H57N9O12S
null
null
(2S)-6-amino-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanoic acid
null
null
null
InChI=1S/C20H20F3N3O/c1-14(27)24-10-11-25-17(12-24)13-26(19-5-3-2-4-18(19)25)16-8-6-15(7-9-16)20(21,22)23/h2-9,17H,10-13H2,1H3/t17-/m1/s1
BONULBMRVDPCPV-QGZVFWFLSA-N
CC(=O)N1CCN2[C@H](C1)CN(C3=CC=CC=C32)C4=CC=C(C=C4)C(F)(F)F
C20H20F3N3O
CC(=O)N1CCN2C(C1)CN(C3=CC=CC=C32)C4=CC=C(C=C4)C(F)(F)F
1-[(4aS)-6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone
1-[(4aS)-6-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinoxalin-3-yl]ethan-1-one
null
null
null
InChI=1S/C19H17NO2/c1-2-22-18-9-4-3-6-14(18)10-12-16-13-11-15-7-5-8-17(21)19(15)20-16/h3-13,21H,2H2,1H3/b12-10+
BONVWXPNSHCTIR-ZRDIBKRKSA-N
CCOC1=CC=CC=C1/C=C/C2=NC3=C(C=CC=C3O)C=C2
C19H17NO2
CCOC1=CC=CC=C1C=CC2=NC3=C(C=CC=C3O)C=C2
2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol
2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["8-hydroxyquinoline","Phenoxy compoun...
{"us":2}
null
InChI=1S/C45H70N12O15/c1-24(2)19-29(54-38(64)26(11-6-7-17-46)51-42(68)30(21-37(62)63)50-36(61)22-47)41(67)52-27(13-15-34(48)59)40(66)56-32(23-58)44(70)57-18-8-12-33(57)43(69)53-28(14-16-35(49)60)39(65)55-31(45(71)72)20-25-9-4-3-5-10-25/h3-5,9-10,24,26-33,58H,6-8,11-23,46-47H2,1-2H3,(H2,48,59)(H2,49,60)(H,50,61)(H,51,68...
BONXGAHHNVRECI-DKTXOJPGSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C45H70N12O15
null
null
(3S)-3-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-(2-aminoacetamido)propanoic acid
null
null
null
InChI=1S/C13H15/c1-10(2)7-12(5)9-13(6)8-11(3)4/h7-9H,1-6H2
BOOBIFBJTQQOJR-UHFFFAOYSA-N
[CH2]C(=C)[CH]C(=C)[CH]C(=C)[CH]C([CH2])=C
C13H15
null
null
null
null
null
null
InChI=1S/C21H25N3O3S/c1-13-10-19(13)24-18-9-6-15(11-17(18)21(2,3)12-20(24)25)23-28(26,27)16-7-4-14(22)5-8-16/h4-9,11,13,19,23H,10,12,22H2,1-3H3
BOOFHXKQSZUBRG-UHFFFAOYSA-N
CC1CC1N1C(=O)CC(C)(C)C2=CC(N[S](=O)(=O)C3=CC=C(N)C=C3)=CC=C12
C21H25N3O3S
null
null
4-amino-N-[4,4-dimethyl-1-(2-methylcyclopropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C22H21NO5/c1-27-20-11-5-9-18(22(20)28-2)14-17-8-4-7-16(21(17)24)12-15-6-3-10-19(13-15)23(25)26/h3,5-6,9-14H,4,7-8H2,1-2H3
BOOFKQUKAZHORE-UHFFFAOYSA-N
COC1=CC=CC(C=C2CCCC(=CC3=CC(=CC=C3)[N](=O)=O)C2=O)=C1OC
C22H21NO5
null
null
2-[(2,3-dimethoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
null
null
null
InChI=1S/C9H10O3/c1-4-7-5-8(6(2)12-7)9(10)11-3/h4-5H,1H2,2-3H3
BOOHDKWZZXNLDH-UHFFFAOYSA-N
COC(=O)C1=C(C)OC(C=C)=C1
C9H10O3
CC1=C(C=C(O1)C=C)C(=O)OC
methyl 5-ethenyl-2-methylfuran-3-carboxylate
methyl 5-ethenyl-2-methylfuran-3-carboxylate
{"alternativeparents":["CHEMONTID:0004762","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000076","directparent":"CHEMONTID:0004805","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromon...
null
null
InChI=1S/C22H28BNO3/c1-16-9-8-11-17(13-16)19(24-15-18-10-6-7-12-20(18)25)14-23-26-21(2,3)22(4,5)27-23/h6-13,15,19,25H,14H2,1-5H3/b24-15+/t19-/m1/s1
BOOHGENOLPCPRP-IERINAHZSA-N
CC1=CC=CC(=C1)[C@@H](CB1OC(C)(C)C(C)(C)O1)\N=C\C1=C(O)C=CC=C1
C22H28BNO3
null
null
2-[(1E)-{[(1R)-1-(3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]imino}methyl]phenol
null
null
null
InChI=1S/C21H26N2O6/c1-24-18-5-14-9-22(28-11-16(14)7-20(18)26-3)13-23-10-15-6-19(25-2)21(27-4)8-17(15)12-29-23/h5-8H,9-13H2,1-4H3
BOOHSNQXDDJGRB-UHFFFAOYSA-N
COC1=C(OC)C=C2CN(CN3CC4=CC(OC)=C(OC)C=C4CO3)OCC2=C1
C21H26N2O6
null
null
3-[(6,7-dimethoxy-3,4-dihydro-1H-2,3-benzoxazin-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-2,3-benzoxazine
null
null
null
InChI=1S/C26H30ClN3O5S/c1-36(34)21-10-8-20(9-11-21)28-26(33)29-22-12-13-23(31)35-24(22)25(32)30-14-2-3-18(16-30)15-17-4-6-19(27)7-5-17/h4-11,18,22,24H,2-3,12-16H2,1H3,(H2,28,29,33)
BOOKEMODEKULIK-UHFFFAOYSA-N
C[S](=O)C1=CC=C(NC(=O)NC2CCC(=O)OC2C(=O)N2CCCC(CC3=CC=C(Cl)C=C3)C2)C=C1
C26H30ClN3O5S
null
null
1-(2-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-6-oxooxan-3-yl)-3-(4-methanesulfinylphenyl)urea
null
null
null
InChI=1S/C27H32N6O3S/c1-7-17-13-24(23(35-5)14-20(17)25-16(2)26(36-6)31(3)28-25)37-15-21-19(18-11-12-18)9-8-10-22(21)33-27(34)32(4)29-30-33/h8-10,13-14,18H,7,11-12,15H2,1-6H3
BOOKSIWGJBSOGQ-UHFFFAOYSA-N
CCC1=CC(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=C(OC)C=C1C1=NN(C)C(OC)=C1C
C27H32N6O3S
null
null
1-[3-cyclopropyl-2-({[5-ethyl-2-methoxy-4-(5-methoxy-1,4-dimethyl-1H-pyrazol-3-yl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H13N3.2ClH/c14-16-13-8-5-11(6-9-13)4-7-12-3-1-2-10-15-12;;/h1-10,16H,14H2;2*1H/b7-4+;;
BOOKSTAPQSFAJS-RDRKJGRWSA-N
NNC1=CC=C(\C=C\C2=CC=CC=N2)C=C1.Cl.Cl
C13H15Cl2N3
C1=CC=NC(=C1)C=CC2=CC=C(C=C2)NN.Cl.Cl
[4-[(E)-2-pyridin-2-ylethenyl]phenyl]hydrazine;dihydrochloride
2-[(E)-2-(4-hydrazinylphenyl)ethenyl]pyridine dihydrochloride
null
{"ep":2,"us":14,"wo":1}
null
InChI=1S/C16H12F5N5O4S/c1-26-12(30-16(19,20)21)5-10(25-26)13-11(4-3-9(24-13)14(17)18)29-15-22-6-8(7-23-15)31(2,27)28/h3-7,14H,1-2H3
BOOODYPNFFVNEG-UHFFFAOYSA-N
CN1N=C(C=C1OC(F)(F)F)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(=N1)C(F)F
C16H12F5N5O4S
CN1N=C(C=C1OC(F)(F)F)C1=C(OC2=NC=C(C=N2)S(C)(=O)=O)C=CC(=N1)C(F)F
null
2-{[6-(difluoromethyl)-2-[1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C32H38ClN3O2/c1-23-9-14-30(38-2)29(18-23)34-31(37)35-32(20-26-7-3-4-8-27(26)21-32)15-17-36-16-5-6-25(22-36)19-24-10-12-28(33)13-11-24/h3-4,7-14,18,25H,5-6,15-17,19-22H2,1-2H3,(H2,34,35,37)
BOOPGODQUMNNLP-UHFFFAOYSA-N
COC1=C(NC(=O)NC2(CCN3CCCC(CC4=CC=C(Cl)C=C4)C3)CC3=CC=CC=C3C2)C=C(C)C=C1
C32H38ClN3O2
null
null
3-[2-(2-{3-[(4-chlorophenyl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]-1-(2-methoxy-5-methylphenyl)urea
null
null
null
InChI=1S/C14H12F4N4OS/c1-7-10(21-22(2)13(7)24-3)11-9(15)6-8(14(16,17)18)12(20-11)23-5-4-19/h6H,5H2,1-3H3
BOOROWWTMHPJOD-UHFFFAOYSA-N
CSC1=C(C)C(=NN1C)C1=C(F)C=C(C(OCC#N)=N1)C(F)(F)F
C14H12F4N4OS
null
null
2-({6-[1,4-dimethyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-5-fluoro-3-(trifluoromethyl)pyridin-2-yl}oxy)acetonitrile
null
null
null
InChI=1S/C22H20ClN7O2/c1-6-16-8-7-9-18(30-22(31)28(5)26-27-30)17(16)12-32-20-11-13(2)19(10-14(20)3)29-21(23)24-15(4)25-29/h1,7-11H,12H2,2-5H3
BOOVHPWIGXKNPV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3N=C(C)N=C3Cl)C(C)=C2)C(=CC=C1)C#C
C22H20ClN7O2
null
null
1-(2-{[4-(5-chloro-3-methyl-1H-1,2,4-triazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H16Cl2F6N4O3S3/c1-33(40(36,37)8-7-12-3-5-14(38-2)6-4-12)20-19(39(35)22(28,29)30)17(11-31)32-34(20)18-15(23)9-13(10-16(18)24)21(25,26)27/h3-6,9-10H,7-8H2,1-2H3
BOOXTLWGGRTHAI-UHFFFAOYSA-N
CSC1=CC=C(CC[S](=O)(=O)N(C)C2=C(C(=NN2C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)C#N)[S](=O)C(F)(F)F)C=C1
C22H16Cl2F6N4O3S3
CSC1=CC=C(CCS(=O)(=O)N(C)C2=C(C(=NN2C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F)C=C1
null
N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}-N-methyl-2-[4-(methylsulfanyl)phenyl]ethane-1-sulfonamide
null
null
null
InChI=1S/C21H24F3N3O2/c1-11(2)17-18-19(29-12(3)4)16(20(28)27(18)8-7-26-17)14-9-13(10-25)5-6-15(14)21(22,23)24/h5-6,9,11-12,17-18,26H,7-8H2,1-4H3
BOPCLEYTDOQYAM-UHFFFAOYSA-N
CC(C)OC1=C(C(=O)N2CCNC(C(C)C)C12)C1=C(C=CC(=C1)C#N)C(F)(F)F
C21H24F3N3O2
null
null
3-[6-oxo-1-(propan-2-yl)-8-(propan-2-yloxy)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzonitrile
null
null
null
InChI=1S/C39H42N6O8S/c1-23-31(22-52-42-23)35(46)40-32-16-6-4-2-3-5-11-24-20-39(24,38(49)44-54(50,51)26-17-18-26)41-36(47)33-19-25(21-45(33)37(32)48)53-43-34-29-14-9-7-12-27(29)28-13-8-10-15-30(28)34/h5,7-15,22,24-26,32-33H,2-4,6,16-21H2,1H3,(H,40,46)(H,41,47)(H,44,49)/t24-,25-,32+,33+,39-/m1/s1
BOPIETDDHMYSMA-PJFPNODOSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCCC=C2)NC(=O)C1=CON=C1C)ON=C1C2=CC=CC=C2C2=CC=CC=C12)C(=O)N[S](=O)(=O)C1CC1
C39H42N6O8S
null
null
(1S,4R,6S,14S,18R)-N-(cyclopropanesulfonyl)-18-{[(9H-fluoren-9-ylidene)amino]oxy}-14-(3-methyl-1,2-oxazole-4-amido)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-ene-4-carboxamide
null
null
null
InChI=1S/C24H34N8O5S/c1-26-24(35)27-15-21-28-23(32(29-21)18-7-4-5-8-20(18)38(25,36)37)19(33)16-30-13-10-17(11-14-30)31-12-6-2-3-9-22(31)34/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H2,25,36,37)(H2,26,27,35)
BOPJBQFCEGQNRO-UHFFFAOYSA-N
CNC(=O)NCC1=NN(C(=N1)C(=O)CN1CCC(CC1)N1CCCCCC1=O)C1=C(C=CC=C1)[S](N)(=O)=O
C24H34N8O5S
null
null
3-methyl-1-[(5-{2-[4-(2-oxoazepan-1-yl)piperidin-1-yl]acetyl}-1-(2-sulfamoylphenyl)-1H-1,2,4-triazol-3-yl)methyl]urea
null
null
null
InChI=1S/C10H5Cl3/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5H/b10-9+
BOPNKLFLOHDWMV-MDZDMXLPSA-N
ClC#C\C(Cl)=C(/Cl)C1=CC=CC=C1
C10H5Cl3
ClC#CC(Cl)=C(Cl)C1=CC=CC=C1
null
[(1E)-1,2,4-trichlorobut-1-en-3-yn-1-yl]benzene
null
null
null
InChI=1S/C25H37N5O7/c1-4-14(2)21(23(34)28-15(3)25(36)37)29-20(32)13-27-22(33)19-6-5-11-30(19)24(35)18(26)12-16-7-9-17(31)10-8-16/h7-10,14-15,18-19,21,31H,4-6,11-13,26H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)(H,36,37)/t14-,15-,18-,19-,21-/m0/s1
BOPOAPZNBWQCFU-QNVNORHNSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C25H37N5O7
null
null
(2S)-2-[(2S,3S)-2-(2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-15-10(16-9)6-1-2-7-8(3-6)18-5-17-7/h1-4H,5H2,(H,15,16)
BOPPNSGIZSOJCL-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(N1)C1=CC=C2OCOC2=C1
C11H7F3N2O2
null
null
2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-imidazole
null
{"gb":1,"us":1}
null
InChI=1S/C45H69N9O16/c1-6-24(4)36(53-39(63)28(14-16-34(57)58)48-38(62)27(46)19-23(2)3)43(67)52-31(21-55)40(64)47-25(5)37(61)50-30(20-26-11-8-7-9-12-26)44(68)54-18-10-13-33(54)42(66)51-32(22-56)41(65)49-29(45(69)70)15-17-35(59)60/h7-9,11-12,23-25,27-33,36,55-56H,6,10,13-22,46H2,1-5H3,(H,47,64)(H,48,62)(H,49,65)(H,50,61)...
BOPPTMUCYACBDV-DNLBQYQJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H69N9O16
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C22H19F3N2O4/c1-6-13-10-30-15-9-12(4)11(3)8-14(15)17(13)18-19(31-16(28)7-2)20(22(23,24)25)26-27(5)21(18)29/h1,8-9H,7,10H2,2-5H3
BOPUIZCBSWONRX-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1C(F)(F)F)C1=C(COC2=CC(C)=C(C)C=C12)C#C
C22H19F3N2O4
null
null
5-(3-ethynyl-6,7-dimethyl-2H-chromen-4-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C31H39N7O4S/c1-34(29(39)22-35-15-6-3-7-16-35)25-12-17-36(18-13-25)37-19-14-27-28(21-32-43(2,41)42)33-38(30(27)31(37)40)26-11-10-23-8-4-5-9-24(23)20-26/h4-5,8-11,14,19-20,25,32H,3,6-7,12-13,15-18,21-22H2,1-2H3
BOPUOZXOVKBRTP-UHFFFAOYSA-N
CN(C1CCN(CC1)N1C=CC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC3=C(C=CC=C3)C=C2)C1=O)C(=O)CN1CCCCC1
C31H39N7O4S
CN(C1CCN(CC1)N1C=CC2=C(N(N=C2CNS(C)(=O)=O)C2=CC3=C(C=CC=C3)C=C2)C1=O)C(=O)CN1CCCCC1
null
N-{1-[3-(methanesulfonamidomethyl)-1-(naphthalen-2-yl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]piperidin-4-yl}-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C26H24P2.C8H14.C5H5.F6P.Fe/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-20H,21-22H2;1-2H,3-8H2;1-5H;;/q;;2*-1;+2/b;2-1-;;;
BOPUWMPCZQGRKF-ZMKTYRQVSA-N
[Fe++]12345678[CH]9=[CH]1[CH-]2[CH]3=[CH]49.C1=C([P]5(CC[P]6(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1.C1CCC[CH]7=[CH]8CC1.[F-][P+5]([F-])([F-])([F-])([F-])[F-]
C39H43F6FeP3
null
null
null
null
null
null
InChI=1S/C20H18ClF2N7O4/c1-28-20(31)29(27-26-28)12-5-4-6-13(32-2)11(12)10-34-16-9-15(21)30(25-16)19-17(18(22)23)14(33-3)7-8-24-19/h4-9,18H,10H2,1-3H3
BOPVCIDOWSVGIH-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(Cl)=C1)C1=C(C(F)F)C(OC)=CC=N1
C20H18ClF2N7O4
null
null
1-{2-[({5-chloro-1-[3-(difluoromethyl)-4-methoxypyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H9ClF6N2OS/c21-15-9-14-16(31-15)17(28-12-5-1-10(2-6-12)19(22,23)24)29(18(14)30)13-7-3-11(4-8-13)20(25,26)27/h1-9H
BOPWAZDQTFWKGV-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)N=C1N(C(=O)C2=C1SC(Cl)=C2)C1=CC=C(C=C1)C(F)(F)F
C20H9ClF6N2OS
null
null
2-chloro-5-[4-(trifluoromethyl)phenyl]-6-{[4-(trifluoromethyl)phenyl]imino}-4H,5H,6H-thieno[2,3-c]pyrrol-4-one
null
null
null
InChI=1S/C10H10N2O3/c1-2-14-10(13)9-12-11-7-5-3-4-6-8(7)15-9/h3-6,11H,2H2,1H3
BOPXZVRGLPSNNN-UHFFFAOYSA-N
CCOC(=O)C1=NNC2=CC=CC=C2O1
C10H10N2O3
null
null
ethyl 1H-4,1,2-benzoxadiazine-3-carboxylate
null
null
null
InChI=1S/C22H22N6O3/c23-27-15-2-1-3-16(10-15)28-21(14-6-8-24-9-7-14)25-11-18(22(28)30)19(29)17-12-26-31-20(17)13-4-5-13/h6-9,11-13,16H,1-5,10,23H2
BOQHEUADSVTQML-UHFFFAOYSA-N
NN=C1CCCC(C1)N1C(=O)C(=CN=C1C1=CC=NC=C1)C(=O)C1=C(ON=C1)C1CC1
C22H22N6O3
null
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(3-hydrazinylidenecyclohexyl)-2-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H14ClF3O2/c21-16-10-11-17(25)19(26-12-13-6-2-1-3-7-13)18(16)14-8-4-5-9-15(14)20(22,23)24/h1-11,25H,12H2
BOQKKBKPMYDGSI-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=C(C=CC(=C2C3=CC=CC=C3C(F)(F)F)Cl)O
C20H14ClF3O2
C1=CC=C(C=C1)COC2=C(C=CC(=C2C3=CC=CC=C3C(F)(F)F)Cl)O
4-chloro-2-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]phenol
2-(benzyloxy)-6-chloro-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-ol
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002772","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000500","intermediateNodes":[...
{"ca":1,"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C57H77N11O21S/c1-27(2)46(57(88)89)67-54(85)41(24-45(77)78)64-51(82)37(18-19-90-5)61-43(74)25-59-50(81)38(20-30-6-12-33(71)13-7-30)63-55(86)42(26-69)66-53(84)40(22-32-10-16-35(73)17-11-32)62-48(79)28(3)60-52(83)39(21-31-8-14-34(72)15-9-31)65-56(87)47(29(4)70)68-49(80)36(58)23-44(75)76/h6-17,27-29,36-42,46-47,69...
BOQKXSAEFLSNBY-AAFZLHDVSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C57H77N11O21S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-(methylsulfanyl)butanamido]-3-carboxypropana...
null
null
null
InChI=1S/C24H29N7O5S/c1-14-11-15(2)31(27-14)12-19(32)30-9-5-16(6-10-30)23-26-18(13-37-23)25-22(34)20(24(35)36-4)21(33)17-7-8-29(3)28-17/h7-8,11,13,16,20H,5-6,9-10,12H2,1-4H3,(H,25,34)
BOQMUEYUEMJNPV-UHFFFAOYSA-N
COC(=O)C(C(=O)NC1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C)C=C1C)C(=O)C1=NN(C)C=C1
C24H29N7O5S
null
null
methyl 2-[(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1,3-thiazol-4-yl)carbamoyl]-3-(1-methyl-1H-pyrazol-3-yl)-3-oxopropanoate
null
null
null
InChI=1S/C16H18O7/c1-10(16(19)21-4)15(23-11(2)17)12-7-5-6-8-13(12)22-9-14(18)20-3/h5-8,15H,1,9H2,2-4H3
BOQQOITVCGGHOD-UHFFFAOYSA-N
COC(=O)COC1=C(C=CC=C1)C(OC(C)=O)C(=C)C(=O)OC
C16H18O7
null
null
methyl 2-[(acetyloxy)[2-(2-methoxy-2-oxoethoxy)phenyl]methyl]prop-2-enoate
null
null
null
InChI=1S/C16H30O/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2/h10-11,13,15-17H,3-9,12,14H2,1-2H3/b11-10-,15-13+
BOQZHQQHWIZAMW-PCQKKHPJSA-N
CCCCCC/C=C\C=C\C(CCCCC)O
C16H30O
CCCCCCC=CC=CC(CCCCC)O
(7E,9Z)-hexadeca-7,9-dien-6-ol
(7E,9Z)-hexadeca-7,9-dien-6-ol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Fatty alcohol","Secondary alcohol","Organic oxygen compound","Hydroca...
null
null
InChI=1S/C24H22BrClN4O3S/c1-3-32-22-12-19(26)23(34-22)15-9-10-21(18(25)11-15)33-13-17-16(14-7-8-14)5-4-6-20(17)30-24(31)29(2)27-28-30/h4-6,9-12,14H,3,7-8,13H2,1-2H3
BORDGIRDHRPBIC-UHFFFAOYSA-N
CCOC1=CC(Cl)=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C24H22BrClN4O3S
null
null
1-(2-{[2-bromo-4-(3-chloro-5-ethoxythiophen-2-yl)phenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16FN5O6/c1-5-27-16(24)10(4)28-21-14(12(17)6-11(7-18)15(21)23)20-13(22(25)26)8(2)9(3)19-20/h6,10H,5H2,1-4H3
BORDKZQJPCTLKF-UHFFFAOYSA-N
CCOC(=O)C(C)ON1C(=O)C(=CC(F)=C1N1N=C(C)C(C)=C1[N](=O)=O)C#N
C16H16FN5O6
CCOC(=O)C(C)ON1C(=O)C(=CC(F)=C1N1N=C(C)C(C)=C1N(=O)=O)C#N
null
ethyl 2-{[3-cyano-6-(3,4-dimethyl-5-nitro-1H-pyrazol-1-yl)-5-fluoro-2-oxo-1,2-dihydropyridin-1-yl]oxy}propanoate
null
null
null
InChI=1S/C14H9Cl2IN4O/c1-7-2-10(15)12(13(16)21-7)14(22)20-6-11-8(4-18)3-9(17)5-19-11/h2-3,5H,6H2,1H3,(H,20,22)
BORGVGIXVGNOBG-UHFFFAOYSA-N
CC1=NC(Cl)=C(C(=O)NCC2=C(C=C(I)C=N2)C#N)C(Cl)=C1
C14H9Cl2IN4O
null
null
2,4-dichloro-N-[(3-cyano-5-iodopyridin-2-yl)methyl]-6-methylpyridine-3-carboxamide
null
null
null
InChI=1S/C6H10F6GeO/c1-13(2,3)14-4(5(7,8)9)6(10,11)12/h4H,1-3H3
BORIWQQKMQLIJZ-UHFFFAOYSA-N
C[Ge](C)(C)OC(C(F)(F)F)C(F)(F)F
C6H10F6GeO
null
null
[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]trimethylgermane
null
null
null
InChI=1S/C27H27N7O2/c1-2-3-4-5-6-9-25(36)30-22-16-24(35)20(26-31-21-8-7-14-29-27(21)32-26)15-23(22)34-33-19-12-10-18(17-28)11-13-19/h7-8,10-16,35H,2-6,9H2,1H3,(H,30,36)(H,29,31,32)
BORJVZXHWOYPAF-UHFFFAOYSA-N
CCCCCCCC(=O)NC1=C(C=C(C2=NC3=NC=CC=C3N2)C(O)=C1)N=NC1=CC=C(C=C1)C#N
C27H27N7O2
null
null
N-{2-[2-(4-cyanophenyl)diazen-1-yl]-5-hydroxy-4-{1H-imidazo[4,5-b]pyridin-2-yl}phenyl}octanamide
null
null
null
InChI=1S/C17H20N.C10H16O4S/c1-3-14-18(2,17-12-8-5-9-13-17)15-16-10-6-4-7-11-16;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-13H,1,14-15H2,2H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1
BORKPIJQPJMTTE-STOWLHSFSA-M
[H][C@@]12CC[C@@](C[S]([O-])(=O)=O)(C(=O)C1)C2(C)C.C[N+](CC=C)(CC1=CC=CC=C1)C1=CC=CC=C1
C27H35NO4S
null
null
N-benzyl-N-methyl-N-(prop-2-en-1-yl)anilinium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
null
null
null
InChI=1S/C26H26N4/c1-29(2)17-27-23-15-13-19-9-5-7-11-21(19)25(23)26-22-12-8-6-10-20(22)14-16-24(26)28-18-30(3)4/h5-18H,1-4H3/b27-17+,28-18+
BORMBKBEPSURSR-XUIWWLCJSA-N
CN(C)\C=N\C1=C(C2=C(C=CC=C2)C=C1)C1=C(C=CC2=C1C=CC=C2)\N=C\N(C)C
C26H26N4
CN(C)C=NC1=C(C2=C(C=CC=C2)C=C1)C1=C(C=CC2=C1C=CC=C2)N=CN(C)C
null
(E)-N'-{2'-[(E)-[(dimethylamino)methylidene]amino]-[1,1'-binaphthalen]-2-yl}-N,N-dimethylmethanimidamide
null
{"ep":1,"us":3,"wo":1}
null
InChI=1S/C21H28N6O2/c22-17(7-3-11-25-21(23)24)20(29)27-12-4-8-18(27)19(28)26-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,22H2,(H,26,28)(H4,23,24,25)/t17-,18-/m0/s1
BORMKWXCCLLUBC-ROUUACIJSA-N
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NC1=CC2=C(C=CC=C2)C=C1
C21H28N6O2
NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC1=CC2=C(C=CC=C2)C=C1
null
(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C48H87N19O17/c1-22(2)17-29(63-37(75)25(49)12-13-34(70)71)41(79)67-33(21-69)44(82)61-27(10-7-15-57-47(52)53)38(76)64-30(18-23(3)4)40(78)60-26(9-6-14-56-46(50)51)39(77)65-31(19-35(72)73)42(80)66-32(20-68)43(81)59-24(5)36(74)62-28(45(83)84)11-8-16-58-48(54)55/h22-33,68-69H,6-21,49H2,1-5H3,(H,59,81)(H,60,78)(H,61,...
BORPBNQUZLNCLU-HMSHSPISSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C48H87N19O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C7H14O4S2/c8-5-6(9)4-7-12-2-1-3-13(7,10)11/h6-9H,1-5H2
BORPJDCANUOXNL-UHFFFAOYSA-N
OCC(O)CC1SCCC[S]1(=O)=O
C7H14O4S2
null
null
2-(2,3-dihydroxypropyl)-1λ⁶,3-dithiane-1,1-dione
null
null
null
InChI=1S/C7H14N2O6S/c8-5(4-6(10)11)7(12)9-2-1-3-16(13,14)15/h5H,1-4,8H2,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1
BORRCKWZTYBWGQ-YFKPBYRVSA-N
C(CNC(=O)[C@H](CC(=O)O)N)CS(=O)(=O)O
C7H14N2O6S
C(CNC(=O)C(CC(=O)O)N)CS(=O)(=O)O
(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid
(3S)-3-amino-3-[(3-sulfopropyl)carbamoyl]propanoic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0001096","CHEMONTID:0000262","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003311","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0000...
{"wo":1,"ep":2,"us":3}
null
InChI=1S/C15H10Cl4O3/c16-8-4-5-9(13(19)6-8)14(15(20)21)22-7-10-11(17)2-1-3-12(10)18/h1-6,14H,7H2,(H,20,21)
BORROOGPAKGNLW-UHFFFAOYSA-N
OC(=O)C(OCC1=C(Cl)C=CC=C1Cl)C1=C(Cl)C=C(Cl)C=C1
C15H10Cl4O3
C1=CC(=C(C(=C1)Cl)COC(C2=C(C=C(C=C2)Cl)Cl)C(=O)O)Cl
2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]acetic acid
2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]acetic acid
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H20N2O7S2/c1-10(22)28-7-11-8-30-18-15(17(24)21(18)16(11)19(25)26)20-14(23)9-29-13-6-4-3-5-12(13)27-2/h3-6,15,18H,7-9H2,1-2H3,(H,20,23)(H,25,26)/t15-,18-/m1/s1
BORXQRWKFQAVGY-CRAIPNDOSA-N
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=C(OC)C=CC=C1)C(O)=O
C19H20N2O7S2
[H]C12SCC(COC(C)=O)=C(N1C(=O)C2NC(=O)CSC1=C(OC)C=CC=C1)C(O)=O
null
(6R,7R)-3-[(acetyloxy)methyl]-7-{2-[(2-methoxyphenyl)sulfanyl]acetamido}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C20H26N2O3S/c1-26(24,25)16-12-18-7-4-9-22-10-8-19(17(18)22)13-5-2-3-6-14(13)21-20(16,19)11-15(18)23/h2-3,5-6,15-17,21,23H,4,7-12H2,1H3/t15?,16?,17-,18+,19+,20-/m0/s1
BORZHHZEHJSOJR-QLOHFJOYSA-N
[H][C@@]12N3CC[C@@]11C4=CC=CC=C4N[C@]11CC(O)[C@@]2(CCC3)CC1[S](C)(=O)=O
C20H26N2O3S
[H]C12N3CCC11C4=CC=CC=C4NC11CC(O)C2(CCC3)CC1S(C)(=O)=O
null
(1R,9R,16S,21R)-19-methanesulfonyl-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-trien-17-ol
null
null
null
InChI=1S/C13H13NO3S/c1-18(16,17)11-6-4-10(5-7-11)12-3-2-8-14-13(12)9-15/h2-8,15H,9H2,1H3
BOSBQNGOODYZQL-UHFFFAOYSA-N
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC=C2)CO
C13H13NO3S
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC=C2)CO
[3-(4-methylsulfonylphenyl)-2-pyridinyl]methanol
[3-(4-methanesulfonylphenyl)pyridin-2-yl]methanol
null
null
null
InChI=1S/C45H64N12O13/c1-23(2)15-32(45(69)70)56-41(65)28(17-26-13-9-6-10-14-26)52-36(61)21-50-40(64)29(18-33(47)58)53-37(62)22-51-44(68)38(24(3)4)57-43(67)31(20-35(49)60)55-42(66)30(19-34(48)59)54-39(63)27(46)16-25-11-7-5-8-12-25/h5-14,23-24,27-32,38H,15-22,46H2,1-4H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,64)(H,51,68)(H,...
BOSDRLQJNFMIGR-YMNUBSJISA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O
C45H64N12O13
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]acetamido}-3-carbamoylpropanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C160H238N42O42S2/c1-81(2)59-106(186-132(217)88(15)177-137(222)104(51-54-126(213)214)184-154(239)129(86(11)12)199-150(235)109(62-84(7)8)189-147(232)115(69-96-72-169-80-176-96)194-152(237)117(76-203)180-124(210)75-174-135(220)118(77-245)196-142(227)107(60-82(3)4)187-146(231)114(68-95-71-168-79-175-95)193-140(225...
BOSIHTVGKFPAIJ-OCMDBBLDSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(...
C160H238N42O42S2
null
null
(4S)-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-4-carbamimidam...
null
null
null
InChI=1S/C17H17N3O4S/c1-19-12-13(16-4-2-3-5-17(16)19)10-11-18-25(23,24)15-8-6-14(7-9-15)20(21)22/h2-9,12,18H,10-11H2,1H3
BOSMQMLUFMDEBH-UHFFFAOYSA-N
CN1C=C(CCN[S](=O)(=O)C2=CC=C(C=C2)[N](=O)=O)C2=CC=CC=C12
C17H17N3O4S
CN1C=C(CCNS(=O)(=O)C2=CC=C(C=C2)N(=O)=O)C2=CC=CC=C12
N-[2-(1-methylindol-3-yl)ethyl]-4-nitrobenzenesulfonamide
N-[2-(1-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0004233","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001585","CHEMONTID:0002809","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:000027...
null
null
InChI=1S/C21H14F4N6O2S/c22-17-14(19(32)29-20-31-30-16(33-20)9-13-10-27-7-8-28-13)1-2-15(21(23,24)25)18(17)34-11-12-3-5-26-6-4-12/h1-8,10H,9,11H2,(H,29,31,32)
BOSQEZVEJFDGIH-UHFFFAOYSA-N
FC1=C(C=CC(=C1SCC1=CC=NC=C1)C(F)(F)F)C(=O)NC1=NN=C(CC2=NC=CN=C2)O1
C21H14F4N6O2S
null
null
2-fluoro-N-{5-[(pyrazin-2-yl)methyl]-1,3,4-oxadiazol-2-yl}-3-{[(pyridin-4-yl)methyl]sulfanyl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C50H47N/c1-33-16-23-48(45(24-33)38-10-5-4-6-11-38)51(42-21-22-44-43-14-7-8-15-46(43)49(2,3)47(44)29-42)41-13-9-12-39(28-41)37-17-19-40(20-18-37)50-30-34-25-35(31-50)27-36(26-34)32-50/h4-24,28-29,34-36H,25-27,30-32H2,1-3H3
BOSUPBUYWYEUEO-UHFFFAOYSA-N
CC1=CC(=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4C3(C)C)C5=CC=CC(=C5)C6=CC=C(C=C6)C78CC9CC(C7)CC(C9)C8)C1=CC=CC=C1
C50H47N
CC1=CC(=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4C3(C)C)C5=CC=CC(=C5)C6=CC=C(C=C6)C78CC9CC(C7)CC(C9)C8)C1=CC=CC=C1
N-[3-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-N-(4-methyl-2-phenylphenyl)fluoren-2-amine
N-[4'-(adamantan-1-yl)-[1,1'-biphenyl]-3-yl]-9,9-dimethyl-N-{5-methyl-[1,1'-biphenyl]-2-yl}-9H-fluoren-2-amine
null
null
null
InChI=1S/C24H22N4O/c1-28(2)19-14-11-18(12-15-19)24(29)25-21-9-5-3-7-17(21)13-16-23-20-8-4-6-10-22(20)26-27-23/h3-16H,1-2H3,(H,25,29)(H,26,27)/b16-13+
BOSVZZKXRFHQIN-DTQAZKPQSA-N
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2/C=C/C3=NNC4=CC=CC=C43
C24H22N4O
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C=CC3=NNC4=CC=CC=C43
4-(dimethylamino)-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]benzamide
4-(dimethylamino)-N-{2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl}benzamide
{"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0000080","CHEMONTID:0000178","CHEMONTID:0000037","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"ep":1,"us":2}
null
InChI=1S/C50H29N3/c1-2-14-31-29-46-42(27-30(31)13-1)41-26-25-40-37-20-7-6-18-35(37)36-19-9-10-22-39(36)47(40)49(41)53(46)50-48(51-44-23-11-12-24-45(44)52-50)43-28-32-15-3-4-16-33(32)34-17-5-8-21-38(34)43/h1-29H
BOSWBVSLROTGFP-UHFFFAOYSA-N
C1=CC2=CC(=C3C=CC=CC3=C2C=C1)C1=NC2=C(C=CC=C2)N=C1N1C2=CC3=CC=CC=C3C=C2C2=CC=C3C4=CC=CC=C4C4=CC=CC=C4C3=C12
C50H29N3
null
null
3-[3-(phenanthren-9-yl)quinoxalin-2-yl]-3-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹³.0⁶,¹¹.0¹⁸,²³.0²⁴,²⁹]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaene
null
null
null