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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/C26H23N5O6S/c1-26(20-9-5-6-12-28-20)23(33)22(25(34)31(26)14-16-7-3-2-4-8-16)24-29-18-11-10-17(37-15-21(27)32)13-19(18)38(35,36)30-24/h2-13,33H,14-15H2,1H3,(H2,27,32)(H,29,30)
BNSBHHVVZHTVAV-UHFFFAOYSA-N
CC1(N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=N[S](=O)(=O)C2=CC(OCC(N)=O)=CC=C2N1)C1=CC=CC=N1
C26H23N5O6S
null
null
2-({3-[1-benzyl-4-hydroxy-5-methyl-2-oxo-5-(pyridin-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-4H-1λ⁶,2,4-benzothiadiazin-7-yl}oxy)acetamide
null
null
null
InChI=1S/C28H18N4/c1-2-7-19(8-3-1)32-26-11-5-4-9-22(26)28(23-10-6-14-31-27(23)32)24-17-29-15-12-20(24)21-13-16-30-18-25(21)28/h1-18H
BNSCTRAXMLHIBF-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3C4(C5=C2N=CC=C5)C6=C(C=CN=C6)C7=C4C=NC=C7
C28H18N4
C1=CC=C(C=C1)N2C3=CC=CC=C3C4(C5=C2N=CC=C5)C6=C(C=CN=C6)C7=C4C=NC=C7
10'-phenylspiro[5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,5'-benzo[b][1,8]naphthyridine]
10-phenyl-10H-5',11'-diazaspiro[benzo[b]1,8-naphthyridine-5,8'-tricyclo[7.4.0.0²,⁷]tridecane]-1'(13'),2',4',6',9',11'-hexaene
null
null
null
InChI=1S/C18H19N3O3/c1-12(22)20-9-8-18(2,13-6-4-3-5-7-13)14-10-15(19)17(21(23)24)11-16(14)20/h3-7,10-11H,8-9,19H2,1-2H3
BNSDHOGRDGEZRR-UHFFFAOYSA-N
CC(=O)N1CCC(C2=CC(=C(C=C21)[N+](=O)[O-])N)(C)C3=CC=CC=C3
C18H19N3O3
CC(=O)N1CCC(C2=CC(=C(C=C21)[N+](=O)[O-])N)(C)C3=CC=CC=C3
1-(6-amino-4-methyl-7-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
1-(6-amino-4-methyl-7-nitro-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0002348","CHEMONTID:0001155","CHEMONTID:0000053","CHEMONTID:0004612","CHEMONTID:0002279","CHEMONTID:0003922","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0002450","CHEMONTID:000415...
{"ep":1,"us":2,"wo":2}
null
InChI=1S/3C7H6NOS.Pr/c3*9-8(6-10)7-4-2-1-3-5-7;/h3*1-6H;/q3*-1;+3
BNSJRBYNMBGENW-UHFFFAOYSA-N
[O-]1N(C=[S][Pr+3]1123[O-]N(C=[S]1)C1=CC=CC=C1)C1=CC=CC=C1.[O-]2N(C=[S]3)C1=CC=CC=C1 |c:2,8,13,15,20,22,27,32,34,t:11,18,30,(8.09,9.55,;9.49,10.36,;10.89,9.55,;10.89,7.92,;8.09,6.28,;10.89,4.65,;10.89,3.02,;9.49,2.2,;8.09,3.02,;12.11,2.31,;12.11,.77,;13.45,,;14.78,.77,;14.78,2.31,;13.45,3.08,;9.49,11.78,;8.15,12.55,;8....
C21H18N3O3PrS3
null
null
null
null
null
null
InChI=1S/C58H32N6/c59-33-39(34-60)57-47-17-5-9-21-51(47)63(52-22-10-6-18-48(52)57)41-29-25-37(26-30-41)55-43-13-1-2-14-44(43)56(46-16-4-3-15-45(46)55)38-27-31-42(32-28-38)64-53-23-11-7-19-49(53)58(40(35-61)36-62)50-20-8-12-24-54(50)64/h1-32H
BNSKMJIBRPZYGM-UHFFFAOYSA-N
N#CC(C#N)=C1C2=CC=CC=C2N(C2=CC=C(C=C2)C2=C3C=CC=CC3=C(C3=CC=C(C=C3)N3C4=CC=CC=C4C(=C(C#N)C#N)C4=CC=CC=C34)C3=C2C=CC=C3)C2=CC=CC=C12
C58H32N6
null
null
2-{10-[4-(10-{4-[9-(dicyanomethylidene)-9,10-dihydroacridin-10-yl]phenyl}anthracen-9-yl)phenyl]-9,10-dihydroacridin-9-ylidene}propanedinitrile
null
null
null
InChI=1S/C48H31N/c1-2-12-35-28-37(23-20-32(35)10-1)36-13-9-14-38(29-36)49(39-25-24-34-22-21-33-11-3-4-15-41(33)47(34)30-39)40-26-27-46-44-18-6-5-16-42(44)43-17-7-8-19-45(43)48(46)31-40/h1-31H
BNSKSCGCLMISKP-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=CC(=CC=C3)N(C4=CC5=C(C=CC6=CC=CC=C65)C=C4)C7=CC8=C(C=C7)C9=CC=CC=C9C1=CC=CC=C18
C48H31N
C1=CC=C2C=C(C=CC2=C1)C3=CC(=CC=C3)N(C4=CC5=C(C=CC6=CC=CC=C65)C=C4)C7=CC8=C(C=C7)C9=CC=CC=C9C1=CC=CC=C18
N-(3-naphthalen-2-ylphenyl)-N-phenanthren-3-yltriphenylen-2-amine
N-[3-(naphthalen-2-yl)phenyl]-N-(phenanthren-3-yl)triphenylen-2-amine
null
null
null
InChI=1S/2C7H13NO7S.Ba/c2*1-3(9)8-2-4(10)5(11)6(12)7(8)16(13,14)15;/h2*4-7,10-12H,2H2,1H3,(H,13,14,15);/t2*4-,5+,6-,7?;/m11./s1
BNSMQPJRGRSASR-FHYDSNFVSA-N
CC(=O)N1C[C@@H](O)[C@H](O)[C@@H](O)C1[S](O)(=O)=O.CC(=O)N1C[C@@H](O)[C@H](O)[C@@H](O)C1[S](O)(=O)=O.[Ba]
C14H26BaN2O14S2
null
null
bis((3R,4S,5R)-1-acetyl-3,4,5-trihydroxypiperidine-2-sulfonic acid) barium
null
null
null
InChI=1S/C20H23ClN6O3/c1-12-16(19(21)25(2)24-12)20(28)26(14-6-7-14)9-13-5-8-15(27-11-22-10-23-27)18(30-4)17(13)29-3/h5,8,10-11,14H,6-7,9H2,1-4H3
BNSNIJSYTLTNOH-UHFFFAOYSA-N
COC1=C(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C)C=CC(N2C=NC=N2)=C1OC
C20H23ClN6O3
null
null
5-chloro-N-cyclopropyl-N-{[2,3-dimethoxy-4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C15H11N5O6/c1-19-12-11(14(23)18-15(19)24)16-8(13(22)17-12)6-10(21)7-4-2-3-5-9(7)20(25)26/h2-5H,6H2,1H3,(H,17,22)(H,18,23,24)
BNSQRDHBXGFZHT-UHFFFAOYSA-N
CN1C(=O)NC(=O)C2=C1NC(=O)C(CC(=O)C1=C(C=CC=C1)[N](=O)=O)=N2
C15H11N5O6
null
null
1-methyl-6-[2-(2-nitrophenyl)-2-oxoethyl]-1,2,3,4,7,8-hexahydropteridine-2,4,7-trione
null
null
null
InChI=1S/C26H28N5O14P3S/c1-49-26-29-22(27)18-23(30-26)31(12-28-18)24-21(20(33)17(43-24)11-42-46(35,36)13-47(37,38)45-48(39,40)41)44-25(34)16-9-7-15(8-10-16)19(32)14-5-3-2-4-6-14/h2-10,12,17,20-21,24,33H,11,13H2,1H3,(H,35,36)(H,37,38)(H2,27,29,30)(H2,39,40,41)/t17-,20-,21-,24-/m1/s1
BNSSILDBONBZFB-FGSUIDRYSA-N
CSC1=NC(N)=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3OC(=O)C3=CC=C(C=C3)C(=O)C3=CC=CC=C3)C2=N1
C26H28N5O14P3S
CSC1=NC(N)=C2N=CN(C3OC(COP(O)(=O)CP(O)(=O)OP(O)(O)=O)C(O)C3OC(=O)C3=CC=C(C=C3)C(=O)C3=CC=CC=C3)C2=N1
null
({[({[(2R,3R,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-4-(4-benzoylbenzoyloxy)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C34H40Cl3N3O4S/c1-39(22-24-8-4-2-5-9-24)33(25-10-6-3-7-11-25)26-12-14-28(15-13-26)38-32(41)23-44-19-18-40(29-16-17-29)45(42,43)34-30(36)20-27(35)21-31(34)37/h2-11,20-21,26,28-29,33H,12-19,22-23H2,1H3,(H,38,41)
BNSVCZSECQNTQE-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C(C2CCC(CC2)NC(=O)COCCN(C3CC3)S(=O)(=O)C4=C(C=C(C=C4Cl)Cl)Cl)C5=CC=CC=C5
C34H40Cl3N3O4S
CN(CC1=CC=CC=C1)C(C2CCC(CC2)NC(=O)COCCN(C3CC3)S(=O)(=O)C4=C(C=C(C=C4Cl)Cl)Cl)C5=CC=CC=C5
N-[4-[[benzyl(methyl)amino]-phenylmethyl]cyclohexyl]-2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide
N-(4-{[benzyl(methyl)amino](phenyl)methyl}cyclohexyl)-2-[2-(N-cyclopropyl2,4,6-trichlorobenzenesulfonamido)ethoxy]acetamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0001516","CHEMONTID:0001831","CHEMONTID:000415...
{"us":2}
null
InChI=1S/C25H27ClO3/c26-21-4-1-17(2-5-21)22-14-18(24-28-7-8-29-24)3-6-23(22)25(27)19-10-15-9-16(12-19)13-20(25)11-15/h1-6,14-16,19-20,24,27H,7-13H2
BNSVNYCBUOHKAO-UHFFFAOYSA-N
OC1(C2CC3CC(C2)CC1C3)C1=C(C=C(C=C1)C1OCCO1)C1=CC=C(Cl)C=C1
C25H27ClO3
OC1(C2CC3CC(C2)CC1C3)C1=C(C=C(C=C1)C1OCCO1)C1=CC=C(Cl)C=C1
null
2-[4'-chloro-5-(1,3-dioxolan-2-yl)-[1,1'-biphenyl]-2-yl]adamantan-2-ol
null
null
null
InChI=1S/C17H15F3N4O4S/c1-8-5-21-6-11(19)14(8)9(2)22-13(25)7-24-17(26)23-12-4-3-10(18)15(20)16(12)29(24,27)28/h3-6,9H,7H2,1-2H3,(H,22,25)(H,23,26)/t9-/m0/s1
BNSXPGRTZLIHHO-VIFPVBQESA-N
CC1=CN=CC(=C1[C@H](C)NC(=O)CN2C(=O)NC3=C(S2(=O)=O)C(=C(C=C3)F)F)F
C17H15F3N4O4S
CC1=CN=CC(=C1C(C)NC(=O)CN2C(=O)NC3=C(S2(=O)=O)C(=C(C=C3)F)F)F
2-(7,8-difluoro-1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazin-2-yl)-N-[(1S)-1-(3-fluoro-5-methylpyridin-4-yl)ethyl]acetamide
2-(7,8-difluoro-1,1,3-trioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-2-yl)-N-[(1S)-1-(3-fluoro-5-methylpyridin-4-yl)ethyl]acetamide
null
null
null
InChI=1S/C23H27FN4O5S/c1-33-11-8-28-22(29)16-27(23(28)30)14-17-2-4-18(5-3-17)20-7-6-19(24)21(25-20)15-26-9-12-34(31,32)13-10-26/h2-7H,8-16H2,1H3
BNTASFXPQPOOSI-UHFFFAOYSA-N
COCCN1C(=O)CN(CC2=CC=C(C=C2)C2=CC=C(F)C(CN3CC[S](=O)(=O)CC3)=N2)C1=O
C23H27FN4O5S
null
null
4-{[3-fluoro-6-(4-{[3-(2-methoxyethyl)-2,4-dioxoimidazolidin-1-yl]methyl}phenyl)pyridin-2-yl]methyl}-1λ⁶-thiomorpholine-1,1-dione
null
null
null
InChI=1S/C19H13ClF2N2O2/c1-2-6-26-18(25)8-15(14-4-3-5-17(21)19(14)22)16(9-23)12-7-13(20)11-24-10-12/h3-5,7,10-11,15-16H,8H2,1H3/t15-,16+/m1/s1
BNTCCPRTEPFKFT-REIYMHPCSA-N
CC#COC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(Cl)=C1)C1=C(F)C(F)=CC=C1
C19H13ClF2N2O2
null
null
prop-1-yn-1-yl (3S,4R)-4-(5-chloropyridin-3-yl)-4-cyano-3-(2,3-difluorophenyl)butanoate
null
null
null
InChI=1S/C22H18Cl4O2/c1-10-5-6-12(14-8-16(24)17(25)9-15(14)23)7-13(10)18-19(27)11(2)21(28)22(3,4)20(18)26/h5-9,11H,1-4H3
BNTCGNZRVYQMNL-UHFFFAOYSA-N
CC1C(=O)C(=C(Cl)C(C)(C)C1=O)C1=CC(=CC=C1C)C1=C(Cl)C=C(Cl)C(Cl)=C1
C22H18Cl4O2
null
null
5-chloro-2,6,6-trimethyl-4-{2',4',5'-trichloro-4-methyl-[1,1'-biphenyl]-3-yl}cyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C14H10F6O3/c1-6-2-7-4-9(12(21)22)11(14(18,19)20)23-10(7)8(3-6)5-13(15,16)17/h2-4,11H,5H2,1H3,(H,21,22)
BNTDBDHSGJSWMK-UHFFFAOYSA-N
CC1=CC2=C(C(=C1)CC(F)(F)F)OC(C(=C2)C(=O)O)C(F)(F)F
C14H10F6O3
CC1=CC2=C(C(=C1)CC(F)(F)F)OC(C(=C2)C(=O)O)C(F)(F)F
6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["1-benzopyran","Alkyl aryl ether","Benzenoid","Carboxylic...
{"no":1,"jp":1,"wo":3,"ep":2,"ca":1,"nl":19,"us":2}
null
InChI=1S/C12H11Cl2N5O4S/c1-6-15-10(18-12(16-6)23-2)17-11(20)19-24(21,22)9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H2,15,16,17,18,19,20)
BNTDQLSXWLEJDP-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=C(Cl)C=CC(Cl)=C2)=NC(C)=N1
C12H11Cl2N5O4S
null
null
1-(2,5-dichlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
null
null
null
InChI=1S/C28H38FNO2S2/c1-7-9-13-22(12-8-2)34-27(18-19-33-26-17-16-21(29)20-25(26)31-6)30-23-14-10-11-15-24(23)32-28(3,4)5/h10-11,14-20,22H,7-9,12-13H2,1-6H3/b19-18+,30-27?
BNTHPNPWEYALCF-QFKZZRNZSA-N
CCCCC(CCC)SC(\C=C\SC1=C(OC)C=C(F)C=C1)=NC1=C(OC(C)(C)C)C=CC=C1
C28H38FNO2S2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(4-fluoro-2-methoxyphenyl)sulfanyl]-1-(octan-4-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C23H22ClNO6/c1-14(31-13-15-5-3-2-4-6-15)9-16-10-20(26)22(21(27)11-16)23(28)18-8-7-17(24)12-19(18)25(29)30/h2-8,12,14,16,26H,9-11,13H2,1H3
BNTHZYRLANTFBH-UHFFFAOYSA-N
CC(CC1CC(O)=C(C(=O)C2=C(C=C(Cl)C=C2)[N](=O)=O)C(=O)C1)OCC1=CC=CC=C1
C23H22ClNO6
CC(CC1CC(O)=C(C(=O)C2=C(C=C(Cl)C=C2)N(=O)=O)C(=O)C1)OCC1=CC=CC=C1
null
5-[2-(benzyloxy)propyl]-2-(4-chloro-2-nitrobenzoyl)-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C20H15NO/c1-12-9-10-21-16(11-12)15-8-7-14-6-5-13-3-2-4-17-18(13)19(14)20(15)22-17/h2-4,7-11H,5-6H2,1H3
BNTJNYTXQQCQTP-UHFFFAOYSA-N
CC1=CC=NC(=C1)C1=C2OC3=CC=CC4=C3C2=C(CC4)C=C1
C20H15NO
null
null
4-methyl-2-{15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),8(13),9,11-hexaen-2-yl}pyridine
null
null
null
InChI=1S/C38H43FN4O8/c1-4-12-26-34-27(31(44)20-30(43(34)5-2)37(47)49-18-10-9-15-24-13-7-6-8-14-24)19-28-32(45)21-33(50-35(26)28)38(48)51-36(46)29(41)17-11-16-25(39)22-42-23(3)40/h6-8,13-14,16,19-21,29H,4-5,9-12,15,17-18,22,41H2,1-3H3,(H2,40,42)
BNTKAIPNLHGNMI-UHFFFAOYSA-N
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(=O)OC(=O)C(N)CCC=C(F)CNC(C)=N)C(=O)OCCCCC1=CC=CC=C1
C38H43FN4O8
null
null
2-(2-amino-7-ethanimidamido-6-fluorohept-5-enoyl) 8-(4-phenylbutyl) 9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylate
null
null
null
InChI=1S/C23H23Cl2N3O3/c1-13(2)17-11-27(22(29)14-6-5-9-26-10-14)12-18-21(31-3)20(23(30)28(17)18)19-15(24)7-4-8-16(19)25/h4-10,13,17-18H,11-12H2,1-3H3
BNTKIMIGIGOCIZ-UHFFFAOYSA-N
COC1=C(C(=O)N2C1CN(CC2C(C)C)C(=O)C1=CN=CC=C1)C1=C(Cl)C=CC=C1Cl
C23H23Cl2N3O3
null
null
7-(2,6-dichlorophenyl)-8-methoxy-4-(propan-2-yl)-2-(pyridine-3-carbonyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C31H30F6N2O2S/c1-3-42-29(40)38(2)27-14-4-21(5-15-27)20-39(41)18-16-24(17-19-39)28(22-6-10-25(11-7-22)30(32,33)34)23-8-12-26(13-9-23)31(35,36)37/h4-16,28H,3,17-20H2,1-2H3
BNTMEYAMKASOJP-UHFFFAOYSA-N
CCSC(=O)N(C)C1=CC=C(C[N]2(=O)CCC(=CC2)C(C2=CC=C(C=C2)C(F)(F)F)C2=CC=C(C=C2)C(F)(F)F)C=C1
C31H30F6N2O2S
null
null
N-{4-[(4-{bis[4-(trifluoromethyl)phenyl]methyl}-1-oxo-1,2,3,6-tetrahydro-1λ⁵-pyridin-1-yl)methyl]phenyl}-N-methyl(ethylsulfanyl)formamide
null
null
null
InChI=1S/C26H31F3O2/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-13-19-14-20-15-21(30-4-2)23(28)24(29)26(20)31-25(19)22(18)27/h12-13,15-17H,3-11,14H2,1-2H3/t16-,17-
BNTMZQMUMCSHKL-QAQDUYKDSA-N
CCC[C@H]1CC[C@H](CCC2=CC=C3CC4=CC(OCC)=C(F)C(F)=C4OC3=C2F)CC1
C26H31F3O2
null
null
2-ethoxy-3,4,5-trifluoro-6-{2-[(1s,4r)-4-propylcyclohexyl]ethyl}-9H-xanthene
null
null
null
InChI=1S/C30H25F3N4O3/c1-18(14-27(38)39)2-12-25-28(21-7-10-23(11-8-21)30(31,32)33)37-24-13-9-22(15-26(24)36-25)29(40)35-17-20-5-3-19(16-34)4-6-20/h3-11,13,15,18H,2,12,14,17H2,1H3,(H,35,40)(H,38,39)
BNTWZRNFGVXXAZ-UHFFFAOYSA-N
CC(CCC1=NC2=C(C=CC(=C2)C(=O)NCC2=CC=C(C=C2)C#N)N=C1C1=CC=C(C=C1)C(F)(F)F)CC(O)=O
C30H25F3N4O3
CC(CCC1=NC2=C(C=CC(=C2)C(=O)NCC3=CC=C(C=C3)C#N)N=C1C4=CC=C(C=C4)C(F)(F)F)CC(=O)O
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]-3-methylpentanoic acid
5-(7-{[(4-cyanophenyl)methyl]carbamoyl}-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl)-3-methylpentanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001530","CHEMONTID:0003086","CHEMONTID:0000483","CHEMONTID:0001989","CHEMONTID:0003544","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:000...
{"us":1}
null
InChI=1S/C76H107N4O7.C2H4O2.Zn/c1-19-23-33-49(21-3)46-85-60-40-32-31-39-53(60)70(82)80-68-64(72(84)87-66-56(75(13,14)15)43-48(6)44-57(66)76(16,17)18)62(52-37-29-26-30-38-52)59(78-68)45-58-61(51-35-27-25-28-36-51)63(67(77-58)79-69(81)50(22-4)34-24-20-2)71(83)86-65-54(73(7,8)9)41-47(5)42-55(65)74(10,11)12;1-2(3)4;/h25-32...
BNTYRJGDUFWMDV-UHFFFAOYSA-M
CCCCC(CC)COC1=C(C=CC=C1)C1=[O][Zn++]23([O-]C(C)=O)[O]=C(NC4=C(C(=O)OC5C(CC(C)CC5C(C)(C)C)C(C)(C)C)C(=C(C=C5C(=C(C(=O)OC6C(CC(C)CC6C(C)(C)C)C(C)(C)C)C(N1)=[N]25)C1=CC=CC=C1)[N-]34)C1=CC=CC=C1)C(CC)CCCC
C78H110N4O9Zn
null
null
null
null
null
null
InChI=1S/C17H15FN2O3S/c1-3-14(21)23-13-8-19-20(4-2)17(22)15(13)11-9-24-16-10(11)6-5-7-12(16)18/h5-9H,3-4H2,1-2H3
BNTYUBDYCQNRTI-UHFFFAOYSA-N
CCN1N=CC(OC(=O)CC)=C(C2=CSC3=C(F)C=CC=C23)C1=O
C17H15FN2O3S
null
null
1-ethyl-5-(7-fluoro-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H23FO3S/c1-17-8-14(10-21-17)13(11-22(2)19)7-16(17)20-9-12-4-3-5-15(18)6-12/h3-6,13-14,16H,7-11H2,1-2H3
BNUAVCDDOMVSIP-UHFFFAOYSA-N
C[S](=O)CC1CC(OCC2=CC(F)=CC=C2)C2(C)CC1CO2
C17H23FO3S
null
null
4-[(3-fluorophenyl)methoxy]-2-(methanesulfinylmethyl)-5-methyl-6-oxabicyclo[3.2.1]octane
null
null
null
InChI=1S/C25H36N2S/c1-3-5-7-9-11-21-13-17-23(18-14-21)26-25(28)27-24-19-15-22(16-20-24)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3,(H2,26,27,28)
BNUBDIJWJUJHCT-UHFFFAOYSA-N
CCCCCCC1=CC=C(NC(=S)NC2=CC=C(CCCCCC)C=C2)C=C1
C25H36N2S
null
null
1,3-bis(4-hexylphenyl)thiourea
null
null
null
InChI=1S/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2
BNUCAKHAFXRILR-UHFFFAOYSA-N
C1CN(CCC1O)CCCN
C8H18N2O
C1CN(CCC1O)CCCN
1-(3-aminopropyl)piperidin-4-ol
1-(3-aminopropyl)piperidin-4-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Piperidine","Tertiary aliphatic amine","Tertiary amine","Secondary alcohol","Azacycle","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon de...
{"no":1,"tw":1,"in":1,"jp":1,"wo":3,"cn":1,"ep":4,"ca":3,"us":14}
null
InChI=1S/C59H75N7O25S/c1-25(2)48(65-55(84)30(13-14-40(72)73)63-56(85)33(19-42(76)77)61-27(4)68)57(86)64-32(18-41(74)75)54(83)60-15-17-92-36-21-39(71)66(58(36)87)16-8-6-7-12-38(70)62-31-20-43(90-26(3)49(31)78)91-35-23-59(88,37(69)24-67)22-29-45(35)53(82)47-46(51(29)80)50(79)28-10-9-11-34(89-5)44(28)52(47)81/h9-11,25-26,...
BNUCPYOHKBAOOY-VPAUHBPUSA-N
COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](NC(=O)CCCCCN5C(=O)CC(SCCNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C)C5=O)[C@H](O)[C@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1
C59H75N7O25S
null
null
(4S)-4-{[(1S)-1-{[(1S)-2-carboxy-1-[(2-{[1-(5-{[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]carbamoyl}pentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}ethyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S...
null
null
null
InChI=1S/C29H27ClN8O4S/c1-42-16-19-13-25(38(37-19)20-8-6-18-15-34-36-27(31)22(18)14-20)28(39)35-24-9-7-17(12-23(24)30)21-4-2-3-5-26(21)43(40,41)29-32-10-11-33-29/h2-9,12-15,29,32-33H,10-11,16H2,1H3,(H2,31,36)(H,35,39)
BNUHTMIJCRBXTK-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)C1NCCN1)C1=CC2=C(C=C1)C=NN=C2N
C29H27ClN8O4S
null
null
1-(4-aminophthalazin-6-yl)-N-[3-chloro-2'-(imidazolidine-2-sulfonyl)-[1,1'-biphenyl]-4-yl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H15F6N7O4S/c1-11-4-3-5-14(33-18(34)31(2)29-30-33)13(11)10-37-16-6-7-32(28-16)17-15(38(35,36)20(24,25)26)8-12(9-27-17)19(21,22)23/h3-9H,10H2,1-2H3
BNULHIBUYHHHOG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C=C(C=N2)C(F)(F)F)[S](=O)(=O)C(F)(F)F)C(C)=CC=C1
C20H15F6N7O4S
null
null
1-methyl-4-{3-methyl-2-[({1-[3-trifluoromethanesulfonyl-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C52H72N12O15S2/c1-6-25(4)39-50(78)58-28(13-14-35(53)66)45(73)60-31(20-36(54)67)46(74)62-33(51(79)64-17-7-8-34(64)49(77)61-29(18-24(2)3)44(72)56-21-37(55)68)23-81-41-40-42(52(5,43(41)71)16-15-38(69)70)57-32(22-80-40)48(76)59-30(47(75)63-39)19-26-9-11-27(65)12-10-26/h9-12,24-25,28-34,39,65H,6-8,13-23H2,1-5H3,(H2...
BNUMENICBXFRFO-WCNZEROMSA-N
[H][C@@]12CSC3=C(SC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC4=CC=C(O)C=C4)NC1=O)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@](C)(CCC(O)=O)C3=N2
C52H72N12O15S2
null
null
3-[(2S,7R,10S,13S,16S,19S,22S)-16-[(2S)-butan-2-yl]-13-(2-carbamoylethyl)-10-(carbamoylmethyl)-7-[(2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-19-[(4-hydroxyphenyl)methyl]-2-methyl-3,9,12,15,18,21-hexaoxo-5,24-dithia-8,11,14,17,20,26-hexaazatricyclo[20.3.1.0⁴,²⁵]hexacosa-...
null
null
null
InChI=1S/C15H10ClF4N3O6/c1-22-8(15(18,19)20)5-9(24)23(14(22)28)12-7(17)4-6(16)11(21-12)13(27)29-3-2-10(25)26/h4-5H,2-3H2,1H3,(H,25,26)
BNUNVROCSGNSTE-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(=N1)C(=O)OCCC(O)=O
C15H10ClF4N3O6
null
null
3-{3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]pyridine-2-carbonyloxy}propanoic acid
null
null
null
InChI=1S/C23H26ClFN4O2/c1-7-10-31-22(30)17-12-26-29-20(17)27-13(2)19(16-9-8-15(25)11-18(16)24)21(29)28-14(3)23(4,5)6/h7-9,11-12,14,28H,1,10H2,2-6H3
BNUOASPCKKTALW-UHFFFAOYSA-N
CC(NC1=C(C(C)=NC2=C(C=NN12)C(=O)OCC=C)C1=C(Cl)C=C(F)C=C1)C(C)(C)C
C23H26ClFN4O2
null
null
prop-2-en-1-yl 6-(2-chloro-4-fluorophenyl)-7-[(3,3-dimethylbutan-2-yl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
null
null
null
InChI=1S/C35H32BrClF6N2O.2BrH/c1-2-22-19-45(20-24-7-8-27(36)17-30(24)37)12-10-23(22)15-32(45)33(46)29-9-11-44(31-6-4-3-5-28(29)31)18-21-13-25(34(38,39)40)16-26(14-21)35(41,42)43;;/h2-9,11,13-14,16-17,22-23,32-33,46H,1,10,12,15,18-20H2;2*1H/q+2;;/p-2/t22-,23-,32-,33+,45-;;/m0../s1
BNUWBFPUCYHXID-IFQAZLHRSA-L
[Br-].[Br-].[H][C@@]12CC[N@@+](CC3=C(Cl)C=C(Br)C=C3)(C[C@@H]1C=C)[C@@]([H])(C2)[C@H](O)C1=CC=[N+](CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2
C35H32Br3ClF6N2O
[Br-].[Br-].[H]C12CC[N+](CC3=C(Cl)C=C(Br)C=C3)(CC1C=C)C([H])(C2)C(O)C1=CC=[N+](CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2
null
1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-4-[(R)-[(1S,2S,4S,5R)-1-[(4-bromo-2-chlorophenyl)methyl]-5-ethenyl-1-azabicyclo[2.2.2]octan-1-ium-2-yl](hydroxy)methyl]quinolin-1-ium dibromide
null
null
null
InChI=1S/C14H13ClF4N4O/c15-8-7-9(16)12(20-10(8)4-5-14(17,18)19)23-13(24)22-6-2-1-3-11(22)21-23/h7H,1-6H2
BNUXBPQUSYQTQZ-UHFFFAOYSA-N
FC1=C(N=C(CCC(F)(F)F)C(Cl)=C1)N1N=C2CCCCN2C1=O
C14H13ClF4N4O
null
null
2-[5-chloro-3-fluoro-6-(3,3,3-trifluoropropyl)pyridin-2-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
null
null
null
InChI=1S/C18H11Cl2F3N2O2/c19-13-6-4-11(5-7-13)10-26-16-14(20)2-1-3-15(16)27-17-24-8-12(9-25-17)18(21,22)23/h1-9H,10H2
BNUYEKIUHMQRDL-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(OCC3=CC=C(Cl)C=C3)C(Cl)=CC=C2)N=C1
C18H11Cl2F3N2O2
null
null
2-{3-chloro-2-[(4-chlorophenyl)methoxy]phenoxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C24H20BrNO2/c1-16-7-9-17(10-8-16)15-26-21-6-4-3-5-20(21)22(23(28-2)24(26)27)18-11-13-19(25)14-12-18/h3-14H,15H2,1-2H3
BNVNCKPJHJMYMH-UHFFFAOYSA-N
COC1=C(C2=CC=C(Br)C=C2)C2=CC=CC=C2N(CC2=CC=C(C)C=C2)C1=O
C24H20BrNO2
null
null
4-(4-bromophenyl)-3-methoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C19H26FNOSSi/c1-6-23(22)19-13-21-12-14(2)17(19)11-18(20)15-8-7-9-16(10-15)24(3,4)5/h7-10,12-13,18H,6,11H2,1-5H3
BNVNWBWVSBBLRS-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(C)=C1CC(F)C1=CC(=CC=C1)[Si](C)(C)C
C19H26FNOSSi
null
null
3-(ethanesulfinyl)-4-{2-fluoro-2-[3-(trimethylsilyl)phenyl]ethyl}-5-methylpyridine
null
null
null
InChI=1S/C23H30N2O3.ClH/c1-4-18(23(26)25-12-10-16-8-6-5-7-9-16)22-19-15-21(28-3)20(27-2)14-17(19)11-13-24-22;/h5-9,14-15,18,22,24H,4,10-13H2,1-3H3,(H,25,26);1H
BNVPCXSITVZCNY-UHFFFAOYSA-N
Cl.CCC(C1NCCC2=CC(OC)=C(OC)C=C12)C(=O)NCCC1=CC=CC=C1
C23H31ClN2O3
null
null
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-(2-phenylethyl)butanamide hydrochloride
null
null
null
InChI=1S/C11H7BrFN3O/c12-8-5-15-11(14)9(16-8)10(17)6-1-3-7(13)4-2-6/h1-5H,(H2,14,15)
BNVREWDFLMAKGY-UHFFFAOYSA-N
C1=CC(=CC=C1C(=O)C2=NC(=CN=C2N)Br)F
C11H7BrFN3O
C1=CC(=CC=C1C(=O)C2=NC(=CN=C2N)Br)F
(3-amino-6-bromopyrazin-2-yl)-(4-fluorophenyl)methanone
5-bromo-3-(4-fluorobenzoyl)pyrazin-2-amine
{"alternativeParents":["CHEMONTID:0002265","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"cn":2,"cr":1,"ep":3,"jp":1,"tw":1,"us":4,"wo":2}
null
InChI=1S/C23H15Cl2N3O2S/c24-16-7-3-5-14(11-16)12-20-21(29)28(22(31-20)15-6-4-8-17(25)13-15)27-23-26-18-9-1-2-10-19(18)30-23/h1-13,22H,(H,26,27)
BNVTWURGWPBQFF-UHFFFAOYSA-N
ClC1=CC=CC(C=C2SC(N(NC3=NC4=CC=CC=C4O3)C2=O)C2=CC(Cl)=CC=C2)=C1
C23H15Cl2N3O2S
null
null
3-[(1,3-benzoxazol-2-yl)amino]-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C13H6Br2O/c14-7-4-5-9-10(6-7)8-2-1-3-11(15)12(8)13(9)16/h1-6H
BNVUEFDNDBLDLM-UHFFFAOYSA-N
C1=CC2=C(C(=C1)Br)C(=O)C3=C2C=C(C=C3)Br
C13H6Br2O
C1=CC2=C(C(=C1)Br)C(=O)C3=C2C=C(C=C3)Br
1,6-dibromofluoren-9-one
1,6-dibromo-9H-fluoren-9-one
null
null
null
InChI=1S/C23H16BrClFNO3/c1-2-11-30-22(15-7-9-18(25)19(26)13-15)23(29)27-20-6-4-3-5-16(20)14-8-10-21(28)17(24)12-14/h1,3-10,12-13,22,28H,11H2,(H,27,29)
BNVVJDMUVZVXQV-UHFFFAOYSA-N
OC1=C(Br)C=C(C=C1)C1=C(NC(=O)C(OCC#C)C2=CC(F)=C(Cl)C=C2)C=CC=C1
C23H16BrClFNO3
null
null
N-{3'-bromo-4'-hydroxy-[1,1'-biphenyl]-2-yl}-2-(4-chloro-3-fluorophenyl)-2-(prop-2-yn-1-yloxy)acetamide
null
null
null
InChI=1S/C23H30N6O/c1-23(2,3)18-8-4-5-9-19(18)25-13-20(30)28-16-7-6-12-29(14-16)22-17-10-11-24-21(17)26-15-27-22/h4-5,8-11,15-16,25H,6-7,12-14H2,1-3H3,(H,28,30)(H,24,26,27)/t16-/m1/s1
BNVVMXZHXNRWNM-MRXNPFEDSA-N
CC(C)(C)C1=C(NCC(=O)N[C@@H]2CCCN(C2)C2=C3C=CNC3=NC=N2)C=CC=C1
C23H30N6O
CC(C)(C)C1=C(NCC(=O)NC2CCCN(C2)C2=C3C=CNC3=NC=N2)C=CC=C1
2-(2-tert-butylanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
2-[(2-tert-butylphenyl)amino]-N-[(3R)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]acetamide
null
{"us":2}
null
InChI=1S/C75H127N31O25/c1-34(2)28-47(68(128)97-41(11-7-25-89-73(82)83)63(123)98-44(18-21-51(77)110)62(122)95-35(3)58(118)93-32-56(116)117)102-59(119)36(4)94-54(113)31-92-61(121)50(33-107)105-67(127)46(20-23-55(114)115)100-69(129)48(29-38-14-16-39(109)17-15-38)103-64(124)42(12-8-26-90-74(84)85)96-66(126)45(19-22-52(78)1...
BNWAPYRHQJYTDH-UBCXXHHDSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(O)=O
C75H127N31O25
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-...
null
null
null
InChI=1S/C24H23NO2/c26-23(19-11-4-1-5-12-19)27-24(20-13-6-2-7-14-20)18-10-17-22(24)25-21-15-8-3-9-16-21/h1-9,11-16,22,25H,10,17-18H2/t22-,24+/m0/s1
BNWHQALOVYDMCS-SRTWOQSHSA-N
O=C(O[C@]1(CCC[C@@H]1NC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C24H23NO2
null
null
(1R,2S)-1-phenyl-2-(phenylamino)cyclopentyl benzoate
null
null
null
InChI=1S/C20H17ClN4O2.C2HF3O2/c21-13-3-1-12(2-4-13)10-27-14-5-6-15-16(9-14)23-20(22)18-19(15)25-7-8-26-11-17(25)24-18;3-2(4,5)1(6)7/h1-6,9H,7-8,10-11H2,(H2,22,23);(H,6,7)
BNWIFMOEJIUVSC-UHFFFAOYSA-N
OC(=O)C(F)(F)F.NC1=NC2=CC(OCC3=CC=C(Cl)C=C3)=CC=C2C2=C1N=C1COCCN21
C22H18ClF3N4O4
null
null
5-[(4-chlorophenyl)methoxy]-14-oxa-8,11,17-triazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine; trifluoroacetic acid
null
null
null
InChI=1S/C21H25F4N3O/c1-20(2,3)17-11-18(28(27-17)12-13-6-4-5-7-13)26-19(29)15-10-14(21(23,24)25)8-9-16(15)22/h8-11,13H,4-7,12H2,1-3H3,(H,26,29)
BNWIXGKPINWYKG-UHFFFAOYSA-N
CC(C)(C)C1=NN(CC2CCCC2)C(NC(=O)C2=CC(=CC=C2F)C(F)(F)F)=C1
C21H25F4N3O
CC(C)(C)C1=NN(C(=C1)NC(=O)C2=C(C=CC(=C2)C(F)(F)F)F)CC3CCCC3
N-[5-tert-butyl-2-(cyclopentylmethyl)pyrazol-3-yl]-2-fluoro-5-(trifluoromethyl)benzamide
N-[3-tert-butyl-1-(cyclopentylmethyl)-1H-pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:0000278","CHEMONTID:000102...
{"cn":1,"ep":1,"us":1}
null
InChI=1S/C14H21NO4.C12H19N2.Ni/c1-13(2,3)8-7-9(15(18)19)10(14(4,5)6)12(17)11(8)16;1-13(2)9-11-6-5-7-12(8-11)10-14(3)4;/h7,16-17H,1-6H3;5-7H,9-10H2,1-4H3;/q;-1;+3/p-2
BNWQUJWCHDZPJH-UHFFFAOYSA-L
CC(C)(C)C1=C2[O-][Ni+3]34([O-]C2=C(C(=C1)[N](=O)=O)C(C)(C)C)[C-]1=C(C[N]3(C)C)C=CC=C1C[N]4(C)C |c:4,10,12,22,29,31,(.77,3.37,;2.01,4.09,;1.29,5.33,;2.73,5.33,;3.25,3.37,;3.97,4.76,;3.2,6.09,;4.75,8.81,;6.3,6.15,;5.53,4.82,;6.3,3.48,;5.58,2.15,;4.03,2.09,;6.82,1.43,;6.82,,;8.06,2.15,;7.55,4.2,;8.79,3.48,;8.26,5.44,;6.83...
C26H38N3NiO4
null
null
null
null
null
null
InChI=1S/C102H184N32O27S/c1-9-57(4)81(98(156)125-67(32-15-23-44-108)89(147)121-66(31-14-22-43-107)88(146)122-68(33-16-24-45-109)91(149)133-83(60(7)136)100(158)129-72(49-56(2)3)94(152)130-75(102(160)161)51-78(113)138)131-93(151)70(36-37-77(112)137)126-99(157)82(59(6)135)132-92(150)69(34-17-25-46-110)123-95(153)73(50-61-...
BNWRBTUPPGMWRB-WLUYWVRLSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H...
C102H184N32O27S
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-3-carboxy-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-(methylsulfanyl)butanamido]acet...
null
null
null
InChI=1S/C25H20FN5O/c1-15-25(16(2)31(3)30-15)24(32)11-21(18-6-4-5-17(9-18)12-27)22(14-29)19-7-8-20(13-28)23(26)10-19/h4-10,21-22H,11H2,1-3H3/t21-,22-/m1/s1
BNWRFLTYKUNSBM-XHEJRLEYSA-N
CN1N=C(C)C(C(=O)C[C@@H]([C@H](C#N)C2=CC(F)=C(C=C2)C#N)C2=CC(=CC=C2)C#N)=C1C
C25H20FN5O
null
null
4-[(1S,2S)-1-cyano-2-(3-cyanophenyl)-4-oxo-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)butyl]-2-fluorobenzonitrile
null
null
null
InChI=1S/C20H18BrF3N2O4S/c1-9-8-13(31-20(22,23)24)15(11-6-5-7-12(21)14(9)11)16-17(30-10(2)27)18(29-4)25-26(3)19(16)28/h5-7,9H,8H2,1-4H3
BNWTYIPMWUQSFQ-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(=C1OC(C)=O)C1=C(CC(C)C2=C(Br)C=CC=C12)SC(F)(F)F
C20H18BrF3N2O4S
null
null
5-{5-bromo-4-methyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C20H26N8O3S/c1-7-32-19(27-14(3)18(30-6)11-21-27)23-22-15(4)31-12-16-13(2)9-8-10-17(16)28-20(29)26(5)24-25-28/h8-11H,7,12H2,1-6H3
BNWWTVFEAKXMEV-UHFFFAOYSA-N
CCSC(=NN=C(C)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)N1N=CC(OC)=C1C
C20H26N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(ethylsulfanyl)(4-methoxy-5-methyl-1H-pyrazol-1-yl)methylidene]ethanehydrazonate
null
null
null
InChI=1S/C23H22F3N9O/c24-23(25,26)14-3-1-9-30-17(14)15-13-32-19(28)18(33-15)21(36)34-20-16(4-2-10-31-20)35-11-6-22(29,5-8-27)7-12-35/h1-4,9-10,13H,5-7,11-12,29H2,(H2,28,32)(H,31,34,36)
BNWZKNHFBKHLPC-UHFFFAOYSA-N
C1CN(CCC1(CC#N)N)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F
C23H22F3N9O
C1CN(CCC1(CC#N)N)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F
3-amino-N-[3-[4-amino-4-(cyanomethyl)piperidin-1-yl]pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
3-amino-N-{3-[4-amino-4-(cyanomethyl)piperidin-1-yl]pyridin-2-yl}-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
null
{"wo":1,"us":2}
null
InChI=1S/C27H35ClN4O3/c1-19(33)22-16-23(26(34)31(2)3)18-24(17-22)30-27(35)29-11-6-12-32-13-9-20(10-14-32)15-21-7-4-5-8-25(21)28/h4-5,7-8,16-18,20H,6,9-15H2,1-3H3,(H2,29,30,35)
BNXAHZLHBDOYEL-UHFFFAOYSA-N
CN(C)C(=O)C1=CC(=CC(NC(=O)NCCCN2CCC(CC3=C(Cl)C=CC=C3)CC2)=C1)C(C)=O
C27H35ClN4O3
null
null
3-acetyl-5-{[(3-{4-[(2-chlorophenyl)methyl]piperidin-1-yl}propyl)carbamoyl]amino}-N,N-dimethylbenzamide
null
null
null
InChI=1S/C26H27FN2O/c1-18-22-4-2-3-5-24(22)28-17-23(18)20-8-6-19(7-9-20)16-26(27)12-14-29(15-13-26)25(30)21-10-11-21/h2-9,17,21H,10-16H2,1H3
BNXDGPBSZUUJEF-UHFFFAOYSA-N
CC1=C(C=NC2=C1C=CC=C2)C1=CC=C(CC2(F)CCN(CC2)C(=O)C2CC2)C=C1
C26H27FN2O
CC1=C(C=NC2=CC=CC=C12)C3=CC=C(C=C3)CC4(CCN(CC4)C(=O)C5CC5)F
cyclopropyl-[4-fluoro-4-[[4-(4-methylquinolin-3-yl)phenyl]methyl]piperidin-1-yl]methanone
3-{4-[(1-cyclopropanecarbonyl-4-fluoropiperidin-4-yl)methyl]phenyl}-4-methylquinoline
null
null
null
InChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-13(15(20)22-4)8-10-5-6-12-11(7-10)9-23-14(12)19/h5-7,13H,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1
BNXHOAAAMKXMCK-ZDUSSCGKSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC2=C(C=C1)C(=O)OC2)C(=O)OC
C17H21NO6
CC(C)(C)OC(=O)NC(CC1=CC2=C(C=C1)C(=O)OC2)C(=O)OC
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-3H-2-benzofuran-5-yl)propanoate
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)propanoate
null
null
null
InChI=1S/C16H8Br2Cl2F2N2O/c17-9-3-7(19)1-2-12(9)24-13(6-23-16(24)20)15(25)14-10(18)4-8(21)5-11(14)22/h1-6,15,25H
BNXNVWSVTOSMAA-UHFFFAOYSA-N
OC(C1=CN=C(Cl)N1C1=C(Br)C=C(Cl)C=C1)C1=C(Br)C=C(F)C=C1F
C16H8Br2Cl2F2N2O
null
null
(2-bromo-4,6-difluorophenyl)[1-(2-bromo-4-chlorophenyl)-2-chloro-1H-imidazol-5-yl]methanol
null
null
null
InChI=1S/C30H33N11O3S/c1-18(2)32-14-20-7-4-5-10-23(20)28-33-15-22(16-34-28)40-12-11-24-25(17-35-45(3,43)44)39-41(26(24)29(40)42)21-9-6-8-19(13-21)27-36-30(31)38-37-27/h4-10,13,15-16,18,32,35H,11-12,14,17H2,1-3H3,(H3,31,36,37,38)
BNXOBOPNKMRQAP-UHFFFAOYSA-N
CC(C)NCC1=C(C=CC=C1)C1=NC=C(C=N1)N1CCC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
C30H33N11O3S
null
null
N-({1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-7-oxo-6-[2-(2-{[(propan-2-yl)amino]methyl}phenyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl}methyl)methanesulfonamide
null
null
null
InChI=1S/C24H37N5O2/c1-2-13-29-21-11-10-19(25-12-8-17-27-16-7-9-22(27)30)18-20(21)23(26-29)24(31)28-14-5-3-4-6-15-28/h2,19,25H,1,3-18H2
BNXRNISNKULBHX-UHFFFAOYSA-N
C=CCN1C2=C(CC(CC2)NCCCN3CCCC3=O)C(=N1)C(=O)N4CCCCCC4
C24H37N5O2
C=CCN1C2=C(CC(CC2)NCCCN3CCCC3=O)C(=N1)C(=O)N4CCCCCC4
1-[3-[[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]pyrrolidin-2-one
1-(3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propyl)pyrrolidin-2-one
{"intermediateNodes":["CHEMONTID:0000475"],"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0000307","CHEMONTID:0003899","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003...
null
null
InChI=1S/C25H29BrN2O4/c1-6-9-19-23(32-25(30)31-15(3)4)22(24(29)28(27-19)14-7-2)20-16(5)12-13-17-10-8-11-18(26)21(17)20/h8,10-13,15H,6-7,9,14H2,1-5H3
BNXROSXJBXNZQG-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(=O)OC(C)C)=C(C1=O)C1=C(C)C=CC2=C1C(Br)=CC=C2
C25H29BrN2O4
null
null
5-(8-bromo-2-methylnaphthalen-1-yl)-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C16H22N7O10P/c1-6(24)22-7(2-9(17)25)16(28)33-34(29,30)31-3-8-11(26)12(27)15(32-8)23-5-21-10-13(18)19-4-20-14(10)23/h4-5,7-8,11-12,15,26-27H,2-3H2,1H3,(H2,17,25)(H,22,24)(H,29,30)(H2,18,19,20)/t7-,8-,11-,12-,15-/m1/s1
BNXVLJJPJCDKKW-RLNMVWRESA-N
CC(=O)N[C@H](CC(N)=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
C16H22N7O10P
CC(=O)NC(CC(N)=O)C(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12
null
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-carbamoyl-2-acetamidopropanoyl]oxy})phosphinic acid
null
null
null
InChI=1S/C15H18F3N5O2S/c1-2-3-8-26(24,20-11-19)9-4-5-12-6-7-23(10-12)14-21-13(25-22-14)15(16,17)18/h6-7,10H,2-5,8-9H2,1H3
BNXYRXDBVLKYBZ-UHFFFAOYSA-N
CCCC[S](=O)(CCCC1=CN(C=C1)C1=NOC(=N1)C(F)(F)F)=NC#N
C15H18F3N5O2S
CCCCS(=O)(CCCC1=CN(C=C1)C1=NOC(=N1)C(F)(F)F)=NC#N
null
butyl(cyanoimino)(3-{1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrrol-3-yl}propyl)-λ⁶-sulfanone
null
null
null
InChI=1S/C20H17ClN8O2/c1-3-15-24-11(2)17-20(30)28(10-23-29(15)17)9-14-25-18-19(26-14)27-16(8-22-18)31-13-6-4-12(21)5-7-13/h4-8,10H,3,9H2,1-2H3,(H,22,25,26,27)
BNYABPDJUSUCPY-UHFFFAOYSA-N
CCC1=NC(=C2N1N=CN(C2=O)CC3=NC4=NC=C(N=C4N3)OC5=CC=C(C=C5)Cl)C
C20H17ClN8O2
CCC1=NC(=C2N1N=CN(C2=O)CC3=NC4=NC=C(N=C4N3)OC5=CC=C(C=C5)Cl)C
3-[[5-(4-chlorophenoxy)-3H-imidazo[4,5-b]pyrazin-2-yl]methyl]-7-ethyl-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
3-{[6-(4-chlorophenoxy)-1H-imidazo[4,5-b]pyrazin-2-yl]methyl}-7-ethyl-5-methyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
null
null
null
InChI=1S/C15H29N5O6S/c1-9(13(23)18-7-12(21)22)19-15(25)11(3-6-27-2)20-14(24)10(17)8-26-5-4-16/h9-11H,3-8,16-17H2,1-2H3,(H,18,23)(H,19,25)(H,20,24)(H,21,22)/t9-,10-,11-/m0/s1
BNYCHDNDDXKPFE-DCAQKATOSA-N
CSCC[C@H](NC(=O)[C@@H](N)COCCN)C(=O)N[C@@H](C)C(=O)NCC(O)=O
C15H29N5O6S
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(2-aminoethoxy)propanamido]-4-(methylsulfanyl)butanamido]propanamido]acetic acid
null
null
null
InChI=1S/C24H24F2N6O5/c1-5-14-35-18-10-12-19(13-11-18)36-21(30-37-22(25)26)16(2)28-27-15-17-8-6-7-9-20(17)32-23(34-4)29-31(3)24(32)33/h5-13,15,22H,1,14H2,2-4H3/b27-15+,28-16+,30-21-
BNYDWXUECKMSEO-RKYPYXDSSA-N
COC1=NN(C)C(=O)N1C1=C(\C=N\N=C(/C)\C(\OC2=CC=C(OCC=C)C=C2)=N\OC(F)F)C=CC=C1
C24H24F2N6O5
COC1=NN(C)C(=O)N1C1=C(C=NN=C(C)C(OC2=CC=C(OCC=C)C=C2)=NOC(F)F)C=CC=C1
null
4-(prop-2-en-1-yloxy)phenyl (Z,2E)-N-(difluoromethoxy)-2-[(E)-2-{[2-(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)phenyl]methylidene}hydrazin-1-ylidene]propanimidate
null
null
null
InChI=1S/C23H28FNOS2/c1-5-17(2)15-18(3)28-23(25-20-9-11-21(26-4)12-10-20)13-14-27-22-8-6-7-19(24)16-22/h6-14,16-18H,5,15H2,1-4H3/b14-13+,25-23?
BNYFNUVGUKLXQD-OGEHAQAKSA-N
CCC(C)CC(C)SC(\C=C\SC1=CC(F)=CC=C1)=NC1=CC=C(OC)C=C1
C23H28FNOS2
null
null
(2E)-3-[(3-fluorophenyl)sulfanyl]-N-(4-methoxyphenyl)-1-[(4-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H18Cl2F5NOS/c1-3-11(10-5-6-12(16)23-9-10)13(17,4-2)25(24)8-7-14(18,19)15(20,21)22/h5-6,9,11H,3-4,7-8H2,1-2H3
BNYNCGHMDBUZET-UHFFFAOYSA-N
CCC(C1=CN=C(Cl)C=C1)C(Cl)(CC)[S](=O)CCC(F)(F)C(F)(F)F
C15H18Cl2F5NOS
null
null
2-chloro-5-[4-chloro-4-(3,3,4,4,4-pentafluorobutanesulfinyl)hexan-3-yl]pyridine
null
null
null
InChI=1S/C21H22BrClN4O5/c1-13(25-30-12-15-9-16(22)11-17(23)10-15)14(2)26-31-19-8-6-5-7-18(19)20(27-29-4)21(28)32-24-3/h5-11,24H,12H2,1-4H3/b25-13+,26-14+,27-20+
BNYNIZVPSXCYSJ-KKPYPGRESA-N
CNOC(=O)C(=N\OC)\C1=C(O\N=C(/C)\C(\C)=N\OCC2=CC(Br)=CC(Cl)=C2)C=CC=C1
C21H22BrClN4O5
CNOC(=O)C(=NOC)C1=C(ON=C(C)C(C)=NOCC2=CC(Br)=CC(Cl)=C2)C=CC=C1
null
methylamino (2E)-2-(2-{[(E)-[(3E)-3-{[(3-bromo-5-chlorophenyl)methoxy]imino}butan-2-ylidene]amino]oxy}phenyl)-2-(methoxyimino)acetate
null
null
null
InChI=1S/C28H29NO3/c1-19(2)32-28(30)26-20(3)29(18-21-14-16-23(31-4)17-15-21)25-13-9-8-12-24(25)27(26)22-10-6-5-7-11-22/h5-17,19,27H,18H2,1-4H3/t27-/m1/s1
BNYPVMDTUDJGIJ-HHHXNRCGSA-N
COC1=CC=C(CN2C(C)=C([C@H](C3=CC=CC=C3)C3=CC=CC=C23)C(=O)OC(C)C)C=C1
C28H29NO3
null
null
propan-2-yl (4R)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-phenyl-1,4-dihydroquinoline-3-carboxylate
null
null
null
InChI=1S/C23H24INO5/c1-3-30-23(28)18(12-9-15-21(26)29-2)22(27)25(16-17-10-5-4-6-11-17)20-14-8-7-13-19(20)24/h4-11,13-15,18H,3,12,16H2,1-2H3/b15-9-
BNYRCSPDQXLAED-DHDCSXOGSA-N
CCOC(=O)C(C\C=C/C(=O)OC)C(=O)N(CC1=CC=CC=C1)C1=C(I)C=CC=C1
C23H24INO5
null
null
6-ethyl 1-methyl (2Z)-5-[benzyl(2-iodophenyl)carbamoyl]hex-2-enedioate
null
null
null
InChI=1S/C14H8BrF6N3O/c1-7-8(14(19,20)21)6-22-24(12(7)25)11-3-2-9(15)10(23-11)4-5-13(16,17)18/h2-6H,1H3
BNYVTJIXUCXKFB-UHFFFAOYSA-N
CC1=C(C=NN(C2=CC=C(Br)C(C=CC(F)(F)F)=N2)C1=O)C(F)(F)F
C14H8BrF6N3O
CC1=C(C=NN(C2=CC=C(Br)C(C=CC(F)(F)F)=N2)C1=O)C(F)(F)F
null
2-[5-bromo-6-(3,3,3-trifluoroprop-1-en-1-yl)pyridin-2-yl]-4-methyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H21F2N5O2S/c1-4-17-20(5-2)32-21(25-17)13-9-10-19(16(24)11-13)31-12-14-15(23)7-6-8-18(14)29-22(30)28(3)26-27-29/h6-11H,4-5,12H2,1-3H3
BNYVXEXUHBBGCP-UHFFFAOYSA-N
CCC1=C(CC)N=C(S1)C1=CC(F)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C22H21F2N5O2S
null
null
1-(2-{[4-(4,5-diethyl-1,3-thiazol-2-yl)-2-fluorophenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H31NO3S.Na/c1-23-11-9-18(29(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23;/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28);/t18-,19-,21-,22-,23-,24+;/m0./s1
BNYWKYJRIHKCOW-HXYAFLPDSA-N
[Na].[H][C@@]12CC=C(C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)[S](O)(=O)=O
C24H31NNaO3S
null
null
(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-sulfonic acid sodium
null
null
null
InChI=1S/C25H29N9O5S/c1-16-11-27-15-33(16)19-4-7-23(28-14-19)31-25(36)22-9-18(13-30-40(3,37)38)32-34(22)21-6-5-20(39-2)8-17(21)12-29-24(35)10-26/h4-9,11,14-15,30H,10,12-13,26H2,1-3H3,(H,29,35)(H,28,31,36)
BNYXUCXGWHMSAI-UHFFFAOYSA-N
COC1=CC(CNC(=O)CN)=C(C=C1)N1N=C(CN[S](C)(=O)=O)C=C1C(=O)NC1=CC=C(C=N1)N1C=NC=C1C
C25H29N9O5S
null
null
1-{2-[(2-aminoacetamido)methyl]-4-methoxyphenyl}-3-(methanesulfonamidomethyl)-N-[5-(5-methyl-1H-imidazol-1-yl)pyridin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C39H66N10O17/c1-15(2)11-21(32(58)44-22(12-25(40)52)33(59)47-24(14-50)35(61)42-18(7)39(65)66)45-37(63)29(17(5)6)48-31(57)20(9-10-26(53)54)43-34(60)23(13-27(55)56)46-38(64)30(19(8)51)49-36(62)28(41)16(3)4/h15-24,28-30,50-51H,9-14,41H2,1-8H3,(H2,40,52)(H,42,61)(H,43,60)(H,44,58)(H,45,63)(H,46,64)(H,47,59)(H,48,57...
BNYXXMDNLREEDW-LMIUBENLSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C39H66N10O17
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C28H26FN3O5/c1-4-36-23-11-9-18(13-24(23)37-5-2)22-15-31-25(27(34)19(14-30)26(33)17-7-8-17)28(35)32(22)21-12-16(3)6-10-20(21)29/h6,9-13,15,17,33H,4-5,7-8H2,1-3H3
BNYYJXHQZDEUHQ-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=CN=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1C1=C(F)C=CC(C)=C1
C28H26FN3O5
null
null
3-cyclopropyl-2-[5-(3,4-diethoxyphenyl)-4-(2-fluoro-5-methylphenyl)-3-oxo-3,4-dihydropyrazine-2-carbonyl]-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C24H25N7OS2/c1-33-12-7-16-5-6-20-21(13-16)34-24(28-20)31-22(26)19(15-25)23(29-31)27-17-3-2-4-18(14-17)30-8-10-32-11-9-30/h2-6,13-14H,7-12,26H2,1H3,(H,27,29)
BNZCLQIWMBTIPQ-UHFFFAOYSA-N
CSCCC1=CC=C2N=C(SC2=C1)N1N=C(NC2=CC(=CC=C2)N2CCOCC2)C(C#N)=C1N
C24H25N7OS2
null
null
5-amino-1-{6-[2-(methylsulfanyl)ethyl]-1,3-benzothiazol-2-yl}-3-{[3-(morpholin-4-yl)phenyl]amino}-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C26H23BrN4O3S/c1-4-6-16-7-5-8-21(31-26(32)30(2)28-29-31)20(16)15-33-22-12-11-18(13-19(22)17-9-10-17)23-14-24(35-3)25(27)34-23/h5,7-8,11-14,17H,9-10,15H2,1-3H3
BNZFXXCSBFNEGH-UHFFFAOYSA-N
CSC1=C(Br)OC(=C1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1
C26H23BrN4O3S
null
null
1-[2-({4-[5-bromo-4-(methylsulfanyl)furan-2-yl]-2-cyclopropylphenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H12BrClN2O2/c1-2-7-19-13-4-3-8-20(13)16(22)14(15(19)21)11-6-5-10(17)9-12(11)18/h1,5-6,9H,3-4,7-8H2
BNZGDMCMTOXEAD-UHFFFAOYSA-N
ClC1=C(C=CC(Br)=C1)[C-]1C(=O)N2CCCC2=[N+](CC#C)C1=O
C16H12BrClN2O2
null
null
3-(4-bromo-2-chlorophenyl)-2,4-dioxo-1-(prop-2-yn-1-yl)-2H,3H,4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C21H20F2N2O2/c1-21(8-9-21)13-27-19(26)11-16(15-6-4-10-25-20(15)23)17(12-24)14-5-2-3-7-18(14)22/h2-7,10,16-17H,8-9,11,13H2,1H3/t16-,17-/m0/s1
BNZHKVQYHJZAPW-RXQGYGPJSA-N
CC1(COC(=O)C[C@H]([C@@H](C#N)C2=C(F)C=CC=C2)C2=C(F)N=CC=C2)CC1
C21H20F2N2O2
null
null
(1-methylcyclopropyl)methyl (3R,4R)-4-cyano-4-(2-fluorophenyl)-3-(2-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H22F2N4O3S/c1-4-6-14-7-5-8-18(29-23(30)28(2)26-27-29)16(14)12-32-19-10-9-15(11-20(19)31-3)22-21(25)17(24)13-33-22/h5,7-11,13H,4,6,12H2,1-3H3
BNZLVKZYSMKDDB-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(F)C(F)=CS1
C23H22F2N4O3S
null
null
1-(2-{[4-(3,4-difluorothiophen-2-yl)-2-methoxyphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H15NO5/c13-8(3-1-2-4-11(16)17)7-12-9(14)5-6-10(12)15/h1-7H2,(H,16,17)
BNZMXPDMTJJIJR-UHFFFAOYSA-N
C1CC(=O)N(C1=O)CC(=O)CCCCC(=O)O
C11H15NO5
C1CC(=O)N(C1=O)CC(=O)CCCCC(=O)O
7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptanoic acid
7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001989","CHEMONTID:0000489","CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0003449","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0000118","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000...
{"us":1}
null
InChI=1S/C28H30N2O/c1-18-13-15-23(25(17-18)31-4)24-16-14-19(2)27-26(24)29-20(3)30(27)28(22-11-8-12-22)21-9-6-5-7-10-21/h5-7,9-10,13-17,22,28H,8,11-12H2,1-4H3
BNZVQJVOMRRYFI-UHFFFAOYSA-N
COC1=C(C=CC(C)=C1)C1=C2N=C(C)N(C(C3CCC3)C3=CC=CC=C3)C2=C(C)C=C1
C28H30N2O
null
null
1-[cyclobutyl(phenyl)methyl]-4-(2-methoxy-4-methylphenyl)-2,7-dimethyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C24H16Cl2F6N4O7/c1-41-20(39)21(42-19(38)13-3-2-4-14(37)33-13)43-22(40)34-18-15(9-5-6-9)17(24(30,31)32)35-36(18)16-11(25)7-10(8-12(16)26)23(27,28)29/h2-4,7-9,21H,5-6H2,1H3,(H,33,37)(H,34,40)
BNZZNRVWUZJMKY-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)OC(=O)C1=CC=CC(=O)N1
C24H16Cl2F6N4O7
null
null
methyl 2-[({4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(6-oxo-1,6-dihydropyridine-2-carbonyloxy)acetate
null
null
null
InChI=1S/C14H15F3O5S/c15-14(16,17)23(18,19)22-11-6-5-9-3-1-2-4-10(9)12(11)13-20-7-8-21-13/h5-6,13H,1-4,7-8H2
BOAAQEVMFIBKNE-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)OC1=CC=C2CCCCC2=C1C1OCCO1
C14H15F3O5S
null
null
1-(1,3-dioxolan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
null
null
null
InChI=1S/C31H29F4N3O4/c1-30(2,40)22-14-24(38-27(25(22)33)17-5-7-21(32)8-6-17)31(9-4-10-42-31)16-37-29(39)19-11-18-12-20(28(34)35)15-36-26(18)23(13-19)41-3/h5-8,11-15,28,40H,4,9-10,16H2,1-3H3,(H,37,39)/t31-/m0/s1
BOADTTYCYRQLOY-HKBQPEDESA-N
CC(C)(C1=CC(=NC(=C1F)C2=CC=C(C=C2)F)[C@]3(CCCO3)CNC(=O)C4=CC(=C5C(=C4)C=C(C=N5)C(F)F)OC)O
C31H29F4N3O4
CC(C)(C1=CC(=NC(=C1F)C2=CC=C(C=C2)F)C3(CCCO3)CNC(=O)C4=CC(=C5C(=C4)C=C(C=N5)C(F)F)OC)O
3-(difluoromethyl)-N-[[(2S)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]oxolan-2-yl]methyl]-8-methoxyquinoline-6-carboxamide
3-(difluoromethyl)-N-{[(2S)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]oxolan-2-yl]methyl}-8-methoxyquinoline-6-carboxamide
null
null
null
InChI=1S/C22H31N5O8/c1-12(21(33)27-8-2-3-17(27)22(34)35)25-18(30)10-24-20(32)16(26-19(31)15(23)11-28)9-13-4-6-14(29)7-5-13/h4-7,12,15-17,28-29H,2-3,8-11,23H2,1H3,(H,24,32)(H,25,30)(H,26,31)(H,34,35)/t12-,15-,16-,17-/m0/s1
BOADUFZTEOKPOK-STECZYCISA-N
C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O
C22H31N5O8
null
null
(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C23H19F7N6O3/c1-11-19(23(28,29)30)35(12(2)31-11)13-7-8-17(14(9-13)20(24)25)38-10-15-16(36-22(37)34(3)32-33-36)5-4-6-18(15)39-21(26)27/h4-9,20-21H,10H2,1-3H3
BOAFYILDIIOURC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C(C)=NC(C)=C2C(F)(F)F)C(F)F)C(OC(F)F)=CC=C1
C23H19F7N6O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C(C)=NC(C)=C2C(F)(F)F)C(F)F)C(OC(F)F)=CC=C1
null
1-[3-(difluoromethoxy)-2-{[2-(difluoromethyl)-4-[2,4-dimethyl-5-(trifluoromethyl)-1H-imidazol-1-yl]phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H16F3N7OS/c1-9(2)6-25(19-7-17)5-3-4-23-8-18-10(21-23)11-20-12(24-22-11)13(14,15)16/h8-9H,3-6H2,1-2H3
BOAKVKHTDWHWDF-UHFFFAOYSA-N
CC(C)C[S](CCCN1C=NC(=N1)C1=NOC(=N1)C(F)(F)F)=NC#N
C13H16F3N7OS
null
null
N-cyano-S-(2-methylpropyl)-S-(3-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-1,2,4-triazol-1-yl}propyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C36H66N10O11/c1-9-20(8)28(34(55)44-24(35(56)57)15-26(48)49)46-31(52)23(14-18(4)5)42-32(53)25(16-47)45-29(50)21(11-10-12-40-36(38)39)41-30(51)22(13-17(2)3)43-33(54)27(37)19(6)7/h17-25,27-28,47H,9-16,37H2,1-8H3,(H,41,51)(H,42,53)(H,43,54)(H,44,55)(H,45,50)(H,46,52)(H,48,49)(H,56,57)(H4,38,39,40)/t20-,21-,22-,23-...
BOAMHILVNBHRRD-IOYLNEAKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C36H66N10O11
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylpentanamido]butanedioic acid
null
null
null
InChI=1S/C28H21BrCl2F3N3O4/c1-16(38)36(37(17(2)39)25(40)10-18-6-4-3-5-7-18)24-11-19(8-9-23(24)29)26-35-15-27(41-26,28(32,33)34)20-12-21(30)14-22(31)13-20/h3-9,11-14H,10,15H2,1-2H3
BOAMSHKSTHXWNA-UHFFFAOYSA-N
CC(=O)N(N(C(C)=O)C1=C(Br)C=CC(=C1)C1=NCC(O1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)CC1=CC=CC=C1
C28H21BrCl2F3N3O4
null
null
N,N'-diacetyl-N'-{2-bromo-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl}-2-phenylacetohydrazide
null
null
null
InChI=1S/C21H29N3O5/c1-21(2,3)29-20(28)23-16(13-8-5-4-6-9-13)18(25)24-15(19(26)27)12-14-10-7-11-22-17(14)24/h7,10-11,13,15-16H,4-6,8-9,12H2,1-3H3,(H,23,28)(H,26,27)/t15?,16-/m0/s1
BOANFSYJMMSNEN-LYKKTTPLSA-N
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C(CC3=C2N=CC=C3)C(=O)O
C21H29N3O5
CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)N2C(CC3=C2N=CC=C3)C(=O)O
1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetyl]-1H,2H,3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
null
{"cn":1,"jp":1,"us":2}
null
InChI=1S/C21H22ClN7O3S/c1-5-33-19-8-6-7-16(29-21(30)27(3)25-26-29)14(19)11-32-18-10-15(22)17(9-13(18)2)28-12-23-20(24-28)31-4/h6-10,12H,5,11H2,1-4H3
BOBGSXJJQNRFGS-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2C=NC(OC)=N2)C(Cl)=C1
C21H22ClN7O3S
null
null
1-(2-{[5-chloro-4-(3-methoxy-1H-1,2,4-triazol-1-yl)-2-methylphenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H22N2O3/c1-30-20-13-11-19(12-14-20)27-23(28)15-16-25(27)21-9-5-6-10-22(21)26(24(25)29)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
BOBGXZPMAPXBOR-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1C(=O)CCC11C(=O)N(CC2=CC=CC=C2)C2=CC=CC=C12
C25H22N2O3
null
null
1-benzyl-1'-(4-methoxyphenyl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-2,5'-dione
null
null
null
InChI=1S/C27H15N3OS/c1-2-8-16(9-3-1)26-29-23-19-11-5-7-13-22(19)32-25(23)24(30-26)20-15-14-18-17-10-4-6-12-21(17)31-27(18)28-20/h1-15H
BOBIOWMVAMBSPY-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(N=C12)C1=C2SC3=CC=CC=C3C2=NC(=N1)C1=CC=CC=C1
C27H15N3OS
null
null
6-{8-oxa-6-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-4-phenyl-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null