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/C65H49N/c1-64(2,3)58-31-17-13-27-52(58)47-35-37-50(38-36-47)66(51-40-48(44-21-7-4-8-22-44)39-49(41-51)45-23-9-5-10-24-45)63-43-62-57(42-56(63)46-25-11-6-12-26-46)55-30-16-20-34-61(55)65(62)59-32-18-14-28-53(59)54-29-15-19-33-60(54)65/h4-43H,1-3H3
BQVIBXIBOAFYJS-UHFFFAOYSA-N
CC(C)(C)C1=C(C=CC=C1)C1=CC=C(C=C1)N(C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=CC=CC=C1
C65H49N
null
null
N-{2'-tert-butyl-[1,1'-biphenyl]-4-yl}-3-phenyl-N-{5-phenyl-[1,1'-biphenyl]-3-yl}-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C43H79F3N3O10P/c1-5-6-7-8-9-10-11-13-16-19-22-25-28-31-39(50)56-36-38(37-58-60(53,54)57-35-33-49(2,3)4)59-40(51)32-29-26-23-20-17-14-12-15-18-21-24-27-30-34-55-42(52)41(48-47)43(44,45)46/h38H,5-37H2,1-4H3/t38-/m1/s1
BQVIGEBDEUTDDL-KXQOOQHDSA-N
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCOC(=O)C(=[N+]=[N-])C(F)(F)F
C43H79F3N3O10P
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCOC(=O)C(=[N+]=[N-])C(F)(F)F
null
(2-{[(2R)-2-({16-[(2-diazo-3,3,3-trifluoropropanoyl)oxy]hexadecanoyl}oxy)-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
null
null
null
InChI=1S/C9H9N5OS2.K/c15-8(11-12-9(16)17)5-14-7-4-2-1-3-6(7)10-13-14;/h1-4H,5H2,(H,11,15)(H2,12,16,17);
BQVJRLIGVUTZBI-UHFFFAOYSA-N
[K].SC(=S)NNC(=O)CN1N=NC2=CC=CC=C12
C9H9KN5OS2
[K].SC(=S)NNC(=O)CN1N=NC2=CC=CC=C12
null
[2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazido]methanedithioic acid potassium
null
null
null
InChI=1S/C19H14F2N4/c20-17-12-11-16(13-18(17)21)23-25-19(14-7-3-1-4-8-14)24-22-15-9-5-2-6-10-15/h1-13,22H
BQVMEFWHRNDHGK-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)N=NC(=NNC1=CC=CC=C1)C1=CC=CC=C1
C19H14F2N4
null
null
N-[(3,4-difluorophenyl)imino]-N'-(phenylamino)benzenecarboximidamide
null
null
null
InChI=1S/C13H16N2O2S/c16-8-5-6-10-12(7-8)18-13(15-10)14-9-3-1-2-4-11(9)17/h5-7,9,11,16-17H,1-4H2,(H,14,15)/t9-,11-/m1/s1
BQVOSBOTCXLRAA-MWLCHTKSSA-N
C1CC[C@H]([C@@H](C1)NC2=NC3=C(S2)C=C(C=C3)O)O
C13H16N2O2S
C1CCC(C(C1)NC2=NC3=C(S2)C=C(C=C3)O)O
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-ol
2-{[(1R,2R)-2-hydroxycyclohexyl]amino}-1,3-benzothiazol-6-ol
null
{"no":1,"tw":1,"jp":4,"wo":3,"cn":1,"ep":3,"ea":1,"ca":3,"us":6}
null
InChI=1S/C47H38N8/c1-33-44(18-15-43(52-33)34-9-5-4-6-10-34)55-45-16-13-37(53(35-19-25-48-26-20-35)39-11-7-23-50-31-39)29-41(45)47(2,3)42-30-38(14-17-46(42)55)54(36-21-27-49-28-22-36)40-12-8-24-51-32-40/h4-32H,1-3H3
BQVQWNXJDPZXND-UHFFFAOYSA-N
CC1=C(C=CC(=N1)C2=CC=CC=C2)N3C4=C(C=C(C=C4)N(C5=CC=NC=C5)C6=CN=CC=C6)C(C7=C3C=CC(=C7)N(C8=CC=NC=C8)C9=CN=CC=C9)(C)C
C47H38N8
CC1=C(C=CC(=N1)C2=CC=CC=C2)N3C4=C(C=C(C=C4)N(C5=CC=NC=C5)C6=CN=CC=C6)C(C7=C3C=CC(=C7)N(C8=CC=NC=C8)C9=CN=CC=C9)(C)C
9,9-dimethyl-10-(2-methyl-6-phenylpyridin-3-yl)-2-N,7-N-dipyridin-3-yl-2-N,7-N-dipyridin-4-ylacridine-2,7-diamine
9,9-dimethyl-10-(2-methyl-6-phenylpyridin-3-yl)-N2,N7-bis(pyridin-3-yl)-N2,N7-bis(pyridin-4-yl)-9,10-dihydroacridine-2,7-diamine
null
null
null
InChI=1S/C48H27N5/c1-3-15-30(16-4-1)51(31-17-5-2-6-18-31)39-27-29-14-8-9-19-32(29)40-36-22-12-24-38-42-48(53(45(36)38)46(39)40)50-41-37-23-11-21-34-35-26-25-28-13-7-10-20-33(28)43(35)52(44(34)37)47(41)49-42/h1-27H
BQVSTFCZWSHKEX-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC=CC=C4C5=C3N6C7=C5C=CC=C7C8=NC9=C(C1=CC=CC2=C1N9C1=C2C=CC2=CC=CC=C21)N=C86
C48H27N5
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC=CC=C4C5=C3N6C7=C5C=CC=C7C8=NC9=C(C1=CC=CC2=C1N9C1=C2C=CC2=CC=CC=C21)N=C86
N,N-diphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,34.028,33.035,39.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(34),26,28,30,32,35(39),36-nonadecaen-26-amine
N,N-diphenyl-3,5,22,24-tetraazaundecacyclo[22.14.1.1⁵,¹⁶.0²,²³.0⁴,²¹.0⁶,¹⁵.0⁷,¹².0²⁵,³⁴.0²⁸,³³.0³⁵,³⁹.0²⁰,⁴⁰]tetraconta-1(38),2(23),3,6,8,10,12,14,16(40),17,19,21,25,27,29,31,33,35(39),36-nonadecaen-26-amine
null
null
null
InChI=1S/C27H18N2O3/c30-26-23-18-22(32-27(31)20-12-6-2-7-13-20)16-17-24(23)28-25(19-10-4-1-5-11-19)29(26)21-14-8-3-9-15-21/h1-18H
BQVVYCDVKWUTJH-UHFFFAOYSA-N
O=C(OC1=CC=C2N=C(N(C3=CC=CC=C3)C(=O)C2=C1)C1=CC=CC=C1)C1=CC=CC=C1
C27H18N2O3
null
null
4-oxo-2,3-diphenyl-3,4-dihydroquinazolin-6-yl benzoate
null
null
null
InChI=1S/C23H27NO6/c1-28-8-5-9-30-21-10-15-13-23(6-3-4-7-23)24-14-17(22(26)27)19(25)12-18(24)16(15)11-20(21)29-2/h10-12,14H,3-9,13H2,1-2H3,(H,26,27)
BQWAICQVPALUTE-UHFFFAOYSA-N
COCCCOC1=C(C=C2C(=C1)CC3(CCCC3)N4C2=CC(=O)C(=C4)C(=O)O)OC
C23H27NO6
COCCCOC1=C(C=C2C(=C1)CC3(CCCC3)N4C2=CC(=O)C(=C4)C(=O)O)OC
10-methoxy-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
10'-methoxy-9'-(3-methoxypropoxy)-2'-oxo-2',7'-dihydrospiro[cyclopentane-1,6'-pyrido[2,1-a]isoquinoline]-3'-carboxylic acid
null
null
null
InChI=1S/C27H40FN4O8P/c1-3-19(4-2)32-16-21(26(34)30-11-13-41(36,37)40-17-39-27(35)38-12-10-29)25(33)20-14-22(28)23(15-24(20)32)31-18-8-6-5-7-9-18/h14-16,18-19,31H,3-13,17,29H2,1-2H3,(H,30,34)(H,36,37)
BQWDFYRRFJAPKA-UHFFFAOYSA-N
CCC(CC)N1C=C(C(=O)NCC[P](O)(=O)OCOC(=O)OCCN)C(=O)C2=CC(F)=C(NC3CCCCC3)C=C12
C27H40FN4O8P
null
null
({[(2-aminoethoxy)carbonyl]oxy}methoxy)(2-{[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(pentan-3-yl)-1,4-dihydroquinolin-3-yl]formamido}ethyl)phosphinic acid
null
null
null
InChI=1S/C18H25BrO13S/c1-9(20)28-8-18(19)16(31-12(4)23)14(29-10(2)21)15(30-11(3)22)17(32-18)33(25,26)7-6-13(24)27-5/h14-17H,6-8H2,1-5H3/t14-,15-,16-,17+,18-/m1/s1
BQWDIDBKZPJGIJ-HSFUPAIVSA-N
COC(=O)CC[S](=O)(=O)[C@@H]1O[C@](Br)(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C18H25BrO13S
COC(=O)CCS(=O)(=O)C1OC(Br)(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
null
methyl 3-{[(2S,3R,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]-6-bromooxan-2-yl]sulfonyl}propanoate
null
null
null
InChI=1S/C15H21NO3/c1-10-6-7-12(11(2)8-10)9-13(17)16-15(3,4)14(18)19-5/h6-8H,9H2,1-5H3,(H,16,17)
BQWIFHVZZIYXJK-UHFFFAOYSA-N
COC(=O)C(C)(C)NC(=O)CC1=C(C)C=C(C)C=C1
C15H21NO3
null
null
methyl 2-[2-(2,4-dimethylphenyl)acetamido]-2-methylpropanoate
null
null
null
InChI=1S/C22H14F6N6O2S/c1-29-37(35,36)19-3-2-14(15-8-12(4-6-30-15)21(23,24)25)34-20(19)18-11-32-17(10-33-18)16-9-13(5-7-31-16)22(26,27)28/h2-11,29H,1H3
BQWJTYNRAUPSNT-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C(C=C1)C1=CC(=CC=N1)C(F)(F)F)C1=NC=C(N=C1)C1=CC(=CC=N1)C(F)(F)F
C22H14F6N6O2S
null
null
N-methyl-4'-(trifluoromethyl)-6-{5-[4-(trifluoromethyl)pyridin-2-yl]pyrazin-2-yl}-[2,2'-bipyridine]-5-sulfonamide
null
null
null
InChI=1S/C24H28BrN3O2S/c1-7-28(24(29)31-6)20-10-8-9-15(2)19(20)14-30-21-12-11-18(13-16(21)3)22-17(4)23(25)27(5)26-22/h8-13H,7,14H2,1-6H3
BQWJZGTYWUODAM-UHFFFAOYSA-N
CCN(C(=O)SC)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(Br)=C2C)C(C)=CC=C1
C24H28BrN3O2S
null
null
N-(2-{[4-(5-bromo-1,4-dimethyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-methylphenyl)-N-ethyl(methylsulfanyl)formamide
null
null
null
InChI=1S/C20H29N5O6/c1-11(2)17(19(23)29)25-20(30)14(10-16(27)28)24-15(26)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t14-,17-/m0/s1
BQWOXGFMQKRTNA-YOEHRIQHSA-N
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CCCOC1=CC=C(C=C1)C(N)=N)C(N)=O
C20H29N5O6
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(N)=O
(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-[4-(4-carbamimidoylphenoxy)butanoylamino]-4-oxobutanoic acid
(3S)-3-[4-(4-carbamimidoylphenoxy)butanamido]-3-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}propanoic acid
{"alternativeParents":["CHEMONTID:0004317","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0001137","CHEMONTID:0001045","CHEMONTID:0003152","CHEMONTID:0001205","CHEMONTID:000394...
null
null
InChI=1S/C13H21NO4/c1-7-9(15)5-10-11(7)8(6-17-10)14-12(16)18-13(2,3)4/h7-8,10-11H,5-6H2,1-4H3,(H,14,16)/t7-,8-,10-,11-/m0/s1
BQWRAVIPOFDJRZ-QVEJRMLYSA-N
[H][C@]12CC(=O)[C@H](C)[C@@]1([H])[C@H](CO2)NC(=O)OC(C)(C)C
C13H21NO4
null
null
tert-butyl N-[(3R,3aS,4R,6aS)-4-methyl-5-oxo-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
null
null
null
InChI=1S/C26H46N.F6P/c1-5-7-9-11-13-18-22-27(4,23-19-14-12-10-8-6-2)24-25(3)26-20-16-15-17-21-26;1-7(2,3,4,5)6/h15-17,20-21H,3,5-14,18-19,22-24H2,1-2,4H3;/q+1;-1
BQWUJLWKGKECOZ-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCCCCCCC[N+](C)(CCCCCCCC)CC(=C)C1=CC=CC=C1
C26H46F6NP
null
null
[pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide; methyldioctyl(2-phenylprop-2-en-1-yl)azanium
null
null
null
InChI=1S/C32H35BrFN7O/c1-40-30(37-38-39-40)26-16-27(33)18-29(17-26)35-31(42)36-32(19-24-6-2-3-7-25(24)20-32)12-14-41-13-4-5-23(21-41)15-22-8-10-28(34)11-9-22/h2-3,6-11,16-18,23H,4-5,12-15,19-21H2,1H3,(H2,35,36,42)
BQXAQJCBRHGSSF-UHFFFAOYSA-N
CN1N=NN=C1C1=CC(Br)=CC(NC(=O)NC2(CCN3CCCC(CC4=CC=C(F)C=C4)C3)CC3=CC=CC=C3C2)=C1
C32H35BrFN7O
null
null
1-[3-bromo-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C21H24N10O4/c1-29(2)10-17(32)30(3)13-8-23-21(24-9-13)26-20(33)19-25-16(11-34-4)27-31(19)12-5-6-15-14(7-12)18(22)28-35-15/h5-9H,10-11H2,1-4H3,(H2,22,28)(H,23,24,26,33)
BQXASSJARDVZEH-UHFFFAOYSA-N
COCC1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)N(C)C(=O)CN(C)C)C1=CC=C2ON=C(N)C2=C1
C21H24N10O4
COCC1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)N(C)C(=O)CN(C)C)C1=CC=C2ON=C(N)C2=C1
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-{5-[2-(dimethylamino)-N-methylacetamido]pyrimidin-2-yl}-3-(methoxymethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C20H34ClN3O3Si/c1-7-17(12-13-28(6,8-2)9-3)27-24-15(4)16-10-11-18(21)19(14-16)22-23-20(25)26-5/h10-11,14,17,22H,7-9,12-13H2,1-6H3,(H,23,25)
BQXCVZUXCBFHTP-UHFFFAOYSA-N
CCC(CC[Si](C)(CC)CC)ON=C(C)C1=CC(NNC(=O)OC)=C(Cl)C=C1
C20H34ClN3O3Si
null
null
N'-(2-chloro-5-{1-[({1-[diethyl(methyl)silyl]pentan-3-yl}oxy)imino]ethyl}phenyl)methoxycarbohydrazide
null
null
null
InChI=1S/C18H17N9O/c1-9-7-11(3-4-12(9)19)8-27-17-16(25-26-27)15(23-18(20)24-17)14-13(10(2)28)21-5-6-22-14/h3-7H,8,19H2,1-2H3,(H2,20,23,24)
BQXDTQNICHQHQJ-UHFFFAOYSA-N
CC(=O)C1=NC=CN=C1C1=C2N=NN(CC3=CC(C)=C(N)C=C3)C2=NC(N)=N1
C18H17N9O
null
null
1-(3-{5-amino-3-[(4-amino-3-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}pyrazin-2-yl)ethan-1-one
null
null
null
InChI=1S/C44H31N3O/c1-44(2)36-20-10-8-17-32(36)35-26-31(23-24-37(35)44)47(38-21-12-19-34-33-18-9-11-22-40(33)48-43(34)38)42-39-25-29-15-6-7-16-30(29)27-46(39)45-41(42)28-13-4-3-5-14-28/h3-27H,1-2H3
BQXGDZOGPGUYEG-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=C2C=C3C=CC=CC3=CN2N=C1C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C44H31N3O
CC1(C2=C(C=C(C=C2)N(C3=CC=CC4=C3OC5=CC=CC=C45)C6=C7C=C8C=CC=CC8=CN7N=C6C9=CC=CC=C9)C2=CC=CC=C21)C
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
N-(9,9-dimethyl-9H-fluoren-3-yl)-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
null
null
null
InChI=1S/C15H7F4IN4O2/c16-9-4-5-21-12(13(9)25-14-22-6-8(20)7-23-14)10-2-1-3-11(24-10)26-15(17,18)19/h1-7H
BQXMCBYBRUEDTC-UHFFFAOYSA-N
FC1=CC=NC(=C1OC1=NC=C(I)C=N1)C1=CC=CC(OC(F)(F)F)=N1
C15H7F4IN4O2
null
null
4-fluoro-3-[(5-iodopyrimidin-2-yl)oxy]-6'-(trifluoromethoxy)-2,2'-bipyridine
null
null
null
InChI=1S/C22H14ClF3N4O2/c1-12-10-16(17-6-7-18(32-17)22(24,25)26)29-11-14(12)13-4-2-3-5-15(13)30-21(31)19-20(23)28-9-8-27-19/h2-11H,1H3,(H,30,31)
BQXMTYFYCNVEFV-UHFFFAOYSA-N
CC1=CC(=NC=C1C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1)C1=CC=C(O1)C(F)(F)F
C22H14ClF3N4O2
null
null
3-chloro-N-(2-{4-methyl-6-[5-(trifluoromethyl)furan-2-yl]pyridin-3-yl}phenyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C54H31NOS3/c1-6-21-49-37(10-1)43-17-9-18-44(54(43)59-49)42-16-8-15-41-40-14-7-13-36(52(40)56-53(41)42)32-22-24-33(25-23-32)55(34-26-28-50-45(30-34)38-11-2-4-19-47(38)57-50)35-27-29-51-46(31-35)39-12-3-5-20-48(39)58-51/h1-31H
BQXNXEPEKBJGBN-UHFFFAOYSA-N
O1C2=C(C=CC=C2C2=CC=CC(=C12)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=CC=C(C=C1)N(C1=CC=C2SC3=CC=CC=C3C2=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C54H31NOS3
null
null
N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-N-[4-(10-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)phenyl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C23H43N9O7/c1-6-11(2)17(24)21(37)28-10-16(33)29-12(3)18(34)30-13(4)19(35)31-14(5)20(36)32-15(22(38)39)8-7-9-27-23(25)26/h11-15,17H,6-10,24H2,1-5H3,(H,28,37)(H,29,33)(H,30,34)(H,31,35)(H,32,36)(H,38,39)(H4,25,26,27)/t11-,12-,13-,14-,15-,17-/m0/s1
BQXQLQMJLLTTQK-ADLLZNHASA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C23H43N9O7
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetamido}propanamido]propanamido]propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C15H5F3N4/c16-12-10(6-20)13(17)14(18)15(11(12)7-21)22-9-3-1-8(5-19)2-4-9/h1-4,22H
BQXWBWZWLJSLEE-UHFFFAOYSA-N
FC1=C(F)C(C#N)=C(F)C(C#N)=C1NC1=CC=C(C=C1)C#N
C15H5F3N4
null
null
4-[(4-cyanophenyl)amino]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
null
null
null
InChI=1S/C20H27N3O5/c1-20(2)9-12(24)14(13(25)10-20)17(26)15-16(22(3)4)18(19(27)23(5)21-15)28-11-7-6-8-11/h11,24H,6-10H2,1-5H3
BQXXAWOKFUIFSK-UHFFFAOYSA-N
CN(C)C1=C(OC2CCC2)C(=O)N(C)N=C1C(=O)C1=C(O)CC(C)(C)CC1=O
C20H27N3O5
null
null
4-cyclobutoxy-5-(dimethylamino)-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C24H33N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18,22,28H,3,6-7,12-17H2,1-2H3
BQXXDUIEBISPCI-UHFFFAOYSA-N
CCCC(O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(C)CC3)C2=C1
C24H33N3OS
CCCC(O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(C)CC3)C2=C1
null
1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-ol
null
null
null
InChI=1S/C24H26O6S2/c1-19-5-9-21(10-6-19)31(25,26)29-17-23-13-3-4-14-24(23,16-15-23)18-30-32(27,28)22-11-7-20(2)8-12-22/h3-12,15-16H,13-14,17-18H2,1-2H3/t23-,24+
BQXYYPJUECNTKS-PSWAGMNNSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OC[C@]12CC=CC[C@@]1(CO[S](=O)(=O)C1=CC=C(C)C=C1)C=C2
C24H26O6S2
CC1=CC=C(C=C1)S(=O)(=O)OCC12CC=CCC1(COS(=O)(=O)C1=CC=C(C)C=C1)C=C2
null
[(1S,6R)-6-{[(4-methylbenzenesulfonyl)oxy]methyl}bicyclo[4.2.0]octa-3,7-dien-1-yl]methyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C24H26F3NOS2/c1-16-8-11-19(14-16)31-23(28-20-6-4-5-7-21(20)29-3)12-13-30-22-15-18(24(25,26)27)10-9-17(22)2/h4-7,9-10,12-13,15-16,19H,8,11,14H2,1-3H3/b13-12+,28-23?
BQYFLCGVVGLSDD-FHRJIOQESA-N
COC1=C(C=CC=C1)N=C(SC1CCC(C)C1)\C=C\SC1=CC(=CC=C1C)C(F)(F)F
C24H26F3NOS2
null
null
(2E)-N-(2-methoxyphenyl)-3-{[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl}-1-[(3-methylcyclopentyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H15NO2.ClH/c1-9(10-5-3-2-4-6-10)13-8-7-11(13)12(14)15;/h2-6,9,11H,7-8H2,1H3,(H,14,15);1H/t9-,11-;/m0./s1
BQYHPNVIVRWPRM-ROLPUNSJSA-N
Cl.C[C@H](N1CC[C@H]1C(O)=O)C1=CC=CC=C1
C12H16ClNO2
Cl.CC(N1CCC1C(O)=O)C1=CC=CC=C1
(2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylic acid;hydrochloride
(2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylic acid hydrochloride
{"alternativeParents":["CHEMONTID:0002422","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004146","intermediateNodes":[...
null
null
InChI=1S/C23H24ClF2N3O5/c1-5-14-20(27-28(2)22(14)32-3)13-9-10-19(15(11-13)21(25)26)34-12-16-17(24)7-6-8-18(16)29(31)23(30)33-4/h6-11,21,31H,5,12H2,1-4H3
BQYHUXJNAZNSSQ-UHFFFAOYSA-N
CCC1=C(OC)N(C)N=C1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2Cl)N(O)C(=O)OC)C=C1
C23H24ClF2N3O5
null
null
methyl N-(3-chloro-2-{[2-(difluoromethyl)-4-(4-ethyl-5-methoxy-1-methyl-1H-pyrazol-3-yl)phenoxy]methyl}phenyl)-N-hydroxycarbamate
null
null
null
InChI=1S/C15H19BrN2O3S/c1-5-6-12(19)21-11-7-10(8(2)3)14(20)18(11)15-17-9(4)13(16)22-15/h7-8,11H,5-6H2,1-4H3
BQYNVDHLVTZCST-UHFFFAOYSA-N
CCCC(=O)OC1C=C(C(C)C)C(=O)N1C1=NC(C)=C(Br)S1
C15H19BrN2O3S
null
null
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-5-oxo-4-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-yl butanoate
null
null
null
InChI=1S/C17H22BrNO/c1-11-8-13(18)9-12(2)15(11)19-16(20)14-10-17(14)6-4-3-5-7-17/h8-9,14H,3-7,10H2,1-2H3,(H,19,20)
BQYSCHYCDQQZFM-UHFFFAOYSA-N
CC1=CC(=CC(=C1NC(=O)C2CC23CCCCC3)C)Br
C17H22BrNO
CC1=CC(=CC(=C1NC(=O)C2CC23CCCCC3)C)Br
N-(4-bromo-2,6-dimethylphenyl)spiro[2.5]octane-2-carboxamide
N-(4-bromo-2,6-dimethylphenyl)spiro[2.5]octane-1-carboxamide
null
null
null
InChI=1S/C24H30N4O5/c1-5-27-19-14-16(15-10-12-26(13-11-15)23(32)33-24(2,3)4)6-7-17(19)28(22(27)31)18-8-9-20(29)25-21(18)30/h6-7,10,14,18H,5,8-9,11-13H2,1-4H3,(H,25,29,30)
BQYSVFICYXOWIZ-UHFFFAOYSA-N
CCN1C2=C(C=CC(=C2)C3=CCN(CC3)C(=O)OC(C)(C)C)N(C1=O)C4CCC(=O)NC4=O
C24H30N4O5
CCN1C2=C(C=CC(=C2)C3=CCN(CC3)C(=O)OC(C)(C)C)N(C1=O)C4CCC(=O)NC4=O
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
null
null
null
InChI=1S/C38H27BrF3NO2/c39-31-15-9-26(10-16-31)24-44-25-27-11-17-32(18-12-27)43(33-19-13-29(14-20-33)28-5-2-1-3-6-28)34-21-22-35-30(23-34)7-4-8-36(35)45-38(42)37(40)41/h1-23H,24-25H2
BQYXQZBUWYXKMS-UHFFFAOYSA-N
FC(F)=C(F)OC1=CC=CC2=C1C=CC(=C2)N(C1=CC=C(COCC2=CC=C(Br)C=C2)C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C38H27BrF3NO2
null
null
N-(4-{[(4-bromophenyl)methoxy]methyl}phenyl)-N-{5-[(1,2,2-trifluoroethenyl)oxy]naphthalen-2-yl}-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C17H12BrClF5N5O3S/c1-3-33(31,32)14-12(27-15-26-11(18)9(19)7-29(14)15)28(2)13(30)10-6-8(4-5-25-10)16(20,21)17(22,23)24/h4-7H,3H2,1-2H3
BQYYZLATOHNPAJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C(Cl)=CN12)N(C)C(=O)C1=CC(=CC=N1)C(F)(F)C(F)(F)F
C17H12BrClF5N5O3S
null
null
N-[7-bromo-6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-4-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C18H24NO2.HI/c1-19(2,15-16-7-5-4-6-8-16)13-14-21-18-11-9-17(20-3)10-12-18;/h4-12H,13-15H2,1-3H3;1H/q+1;/p-1
BQYZHAXJNUVKTO-UHFFFAOYSA-M
[I-].COC1=CC=C(OCC[N+](C)(C)CC2=CC=CC=C2)C=C1
C18H24INO2
null
null
benzyl[2-(4-methoxyphenoxy)ethyl]dimethylazanium iodide
null
null
null
InChI=1S/C12H18N2O3/c1-3-17-12(16)10-8(2)13-14-7-5-4-6-9(14)11(10)15/h9,15H,3-7H2,1-2H3
BQZDOUWGPPQQNH-UHFFFAOYSA-N
CCOC(=O)C1=C(O)C2CCCCN2N=C1C
C12H18N2O3
null
null
ethyl 4-hydroxy-2-methyl-4aH,5H,6H,7H,8H-pyrido[1,2-b]pyridazine-3-carboxylate
null
null
null
InChI=1S/C23H18ClF3N4S/c1-32-22-29-20-18(31(22)21(14-7-8-14)13-5-3-2-4-6-13)12-28-30-19(20)16-10-9-15(24)11-17(16)23(25,26)27/h2-6,9-12,14,21H,7-8H2,1H3
BQZFECFJVSTSDY-UHFFFAOYSA-N
CSC1=NC2=C(N=NC=C2N1C(C1CC1)C1=CC=CC=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F
C23H18ClF3N4S
CSC1=NC2=C(N=NC=C2N1C(C1CC1)C1=CC=CC=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F
null
4-[4-chloro-2-(trifluoromethyl)phenyl]-1-[cyclopropyl(phenyl)methyl]-2-(methylsulfanyl)-1H-imidazo[4,5-d]pyridazine
null
null
null
InChI=1S/C46H80N14O17/c1-19(2)12-26(56-44(75)34(48)20(3)4)43(74)59-36(22(7)8)46(77)60-35(21(5)6)45(76)54-24(10)38(69)53-25(11)39(70)57-28(17-61)40(71)50-15-32(65)55-27(13-30(47)63)42(73)58-29(18-62)41(72)49-14-31(64)52-23(9)37(68)51-16-33(66)67/h19-29,34-36,61-62H,12-18,48H2,1-11H3,(H2,47,63)(H,49,72)(H,50,71)(H,51,68)...
BQZGEHWVEFXZSZ-PFXDOYSISA-N
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(O)=O
C46H80N14O17
null
null
2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]propanamido]propanamido]-3-hydroxypropanamido]acetamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}propanamido]acetic acid
null
null
null
InChI=1S/C22H22FN7O3S/c1-13-11-24-21(34(3)32)10-18(13)29-7-6-20(25-29)33-12-17-16(14-4-5-14)8-15(23)9-19(17)30-22(31)28(2)26-27-30/h6-11,14H,4-5,12H2,1-3H3
BQZJVVGVEWNPLS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C)C=NC(=C2)[S](C)=O)C(=CC(F)=C1)C1CC1
C22H22FN7O3S
null
null
1-[3-cyclopropyl-5-fluoro-2-({[1-(2-methanesulfinyl-5-methylpyridin-4-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H23ClO2/c1-4-18(25(27)28-3)14-22-15-21(12-13-24(22)26)23-16-20(11-10-17(23)2)19-8-6-5-7-9-19/h4-13,15-16H,14H2,1-3H3/b18-4+
BQZKOMVVIQSOTN-JJPRUIFNSA-N
COC(=O)C(\CC1=C(Cl)C=CC(=C1)C1=CC(=CC=C1C)C1=CC=CC=C1)=C\C
C25H23ClO2
null
null
methyl (2E)-2-[(2-chloro-5-{4-methyl-[1,1'-biphenyl]-3-yl}phenyl)methyl]but-2-enoate
null
null
null
InChI=1S/C18H19F3IN3O/c1-4-16(12-5-7-13(22)8-6-12)25(24(2)3)17(26)14-11-23-10-9-15(14)18(19,20)21/h5-11,16H,4H2,1-3H3
BQZLAYUDJJVBPQ-UHFFFAOYSA-N
CCC(N(N(C)C)C(=O)C1=CN=CC=C1C(F)(F)F)C1=CC=C(I)C=C1
C18H19F3IN3O
null
null
N-[1-(4-iodophenyl)propyl]-N',N'-dimethyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
null
null
null
InChI=1S/C50H30N2/c1-2-12-32-29-48-46(25-31(32)11-1)50(49-30-36(23-24-51-49)44-27-34-14-4-6-16-38(34)40-18-8-10-20-42(40)44)45-28-35(21-22-47(45)52-48)43-26-33-13-3-5-15-37(33)39-17-7-9-19-41(39)43/h1-30H
BQZOCKAHOKTDGE-UHFFFAOYSA-N
C1=CC2=CC3=C(C=C2C=C1)C(C1=CC(=CC=N1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)=C1C=C(C=CC1=N3)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C50H30N2
null
null
2-(phenanthren-9-yl)-12-[4-(phenanthren-9-yl)pyridin-2-yl]-5-azatetracene
null
null
null
InChI=1S/C21H19BrN4O2S/c1-2-29(28)21-19(24-18-9-6-14(11-25(18)21)13-4-3-5-13)26-12-23-17-10-15(22)7-8-16(17)20(26)27/h6-13H,2-5H2,1H3
BQZQGHNDUVRVES-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(=CN12)C1CCC1)N1C=NC2=CC(Br)=CC=C2C1=O
C21H19BrN4O2S
null
null
7-bromo-3-[6-cyclobutyl-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C18H18FN7/c1-12-11-16(24-23-12)21-17-15-3-2-10-26(15)25-18(22-17)20-9-8-13-4-6-14(19)7-5-13/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22,23,24,25)
BQZRYUZYGWLBFT-UHFFFAOYSA-N
CC1=CC(NC2=NC(NCCC3=CC=C(F)C=C3)=NN3C=CC=C23)=NN1
C18H18FN7
CC1=CC(=NN1)NC2=NC(=NN3C2=CC=C3)NCCC4=CC=C(C=C4)F
2-N-[2-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
N2-[2-(4-fluorophenyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001693","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004107","CHEMONTID:0000090","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0004418","intermediateNodes":[...
{"ep":1,"us":2}
null
InChI=1S/C16H15F2NO3/c1-20-9-14(16-19-22-7-6-21-16)11-3-2-10-4-5-12(15(17)18)13(10)8-11/h2-3,5,8-9,15H,4,6-7H2,1H3
BQZSMFUJQJGWOK-UHFFFAOYSA-N
COC=C(C1=NOCCO1)C1=CC=C2CC=C(C(F)F)C2=C1
C16H15F2NO3
null
null
3-{1-[3-(difluoromethyl)-1H-inden-5-yl]-2-methoxyethenyl}-5,6-dihydro-1,4,2-dioxazine
null
null
null
InChI=1S/C78H55F3N6S/c1-77(2)61-18-8-12-22-69(61)86(70-23-13-9-19-62(70)77)56-38-41-67-59(46-56)60-47-57(87-71-24-14-10-20-63(71)78(3,4)64-21-11-15-25-72(64)87)39-42-68(60)85(67)55-34-28-50(29-35-55)58-40-43-73(76-75(58)82-88-83-76)84(53-32-26-49(27-33-53)48-16-6-5-7-17-48)54-36-30-51(31-37-54)74-65(80)44-52(79)45-66(7...
BQZSNVLHYNYAJL-UHFFFAOYSA-N
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)N7C8=CC=CC=C8C(C9=CC=CC=C97)(C)C)C1=CC=C(C=C1)C1=CC=C(C2=NSN=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C=C(C=C1F)F)F)C
C78H55F3N6S
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)N7C8=CC=CC=C8C(C9=CC=CC=C97)(C)C)C1=CC=C(C=C1)C1=CC=C(C2=NSN=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C=C(C=C1F)F)F)C
7-[4-[3,6-bis(9,9-dimethylacridin-10-yl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
N-{[1,1'-biphenyl]-4-yl}-7-{4-[3,6-bis(9,9-dimethyl-9,10-dihydroacridin-10-yl)-9H-carbazol-9-yl]phenyl}-N-{2',4',6'-trifluoro-[1,1'-biphenyl]-4-yl}-2,1,3-benzothiadiazol-4-amine
null
null
null
InChI=1S/C23H30Cl3N3O/c1-6-8-10-16(7-2)20-21(23(26)28-27-22(20)25)19-15(3)13-17(14-18(19)24)30-12-9-11-29(4)5/h10,13-14H,6-9,11-12H2,1-5H3
BQZVQVMVIFAXRV-UHFFFAOYSA-N
CCCC=C(CC)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCCN(C)C)C=C1Cl
C23H30Cl3N3O
CCCC=C(CC)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCCN(C)C)C=C1Cl
null
(3-{3-chloro-4-[3,6-dichloro-5-(hept-3-en-3-yl)pyridazin-4-yl]-5-methylphenoxy}propyl)dimethylamine
null
null
null
InChI=1S/C15H15BrN6O/c1-9(2)12-4-5-13(23-15-17-6-11(16)7-18-15)14(19-12)22-8-10(3)20-21-22/h4-9H,1-3H3
BQZYRVTYYNVAGS-UHFFFAOYSA-N
CC(C)C1=NC(N2C=C(C)N=N2)=C(OC2=NC=C(Br)C=N2)C=C1
C15H15BrN6O
null
null
5-bromo-2-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)-6-(propan-2-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C31H27F2N5O2S/c1-37-15-12-20(13-16-37)19-6-8-21(9-7-19)22-10-11-25-26(27(22)33)30(40)38(18-35-25)28(23-4-2-3-5-24(23)32)29(39)36-31-34-14-17-41-31/h2-11,14,17-18,20,28H,12-13,15-16H2,1H3,(H,34,36,39)
BQZZPJNHYJQSOY-UHFFFAOYSA-N
CN1CCC(CC1)C2=CC=C(C=C2)C3=C(C4=C(C=C3)N=CN(C4=O)C(C5=CC=CC=C5F)C(=O)NC6=NC=CS6)F
C31H27F2N5O2S
CN1CCC(CC1)C2=CC=C(C=C2)C3=C(C4=C(C=C3)N=CN(C4=O)C(C5=CC=CC=C5F)C(=O)NC6=NC=CS6)F
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-3,4-dihydroquinazolin-3-yl}-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
null
null
null
InChI=1S/C33H45N5O4Si/c1-43(2,3)20-19-40-24-38-30(10-14-35-38)25-6-9-32(34-22-25)42-28-7-8-29-26(23-41-31(29)21-28)11-16-36-17-12-27(13-18-36)37-15-4-5-33(37)39/h6-10,14,21-22,26-27H,4-5,11-13,15-20,23-24H2,1-3H3
BRADSFBXWOACSB-UHFFFAOYSA-N
C[Si](C)(C)CCOCN1C(=CC=N1)C2=CN=C(C=C2)OC3=CC4=C(C=C3)C(CO4)CCN5CCC(CC5)N6CCCC6=O
C33H45N5O4Si
C[Si](C)(C)CCOCN1C(=CC=N1)C2=CN=C(C=C2)OC3=CC4=C(C=C3)C(CO4)CCN5CCC(CC5)N6CCCC6=O
1-[1-[2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]ethyl]piperidin-4-yl]pyrrolidin-2-one
1-{1-[2-(6-{[5-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-5-yl)pyridin-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one
null
null
null
InChI=1S/C19H23F3N4O/c1-11-7-12(2)25-6-5-16(17(25)23-11)18(27)24-13-8-14-3-4-15(9-13)26(14)10-19(20,21)22/h5-7,13-15H,3-4,8-10H2,1-2H3,(H,24,27)
BRAGHRAYBRZGSG-UHFFFAOYSA-N
CC1=CC(=NC2=C(C=CN12)C(=O)NC3CC4CCC(C3)N4CC(F)(F)F)C
C19H23F3N4O
CC1=CC(=NC2=C(C=CN12)C(=O)NC3CC4CCC(C3)N4CC(F)(F)F)C
2,4-dimethyl-N-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
2,4-dimethyl-N-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
null
{"wo":1}
null
InChI=1S/2C18H15N4.C13H23O2.Ir/c2*1-11-7-12(2)9-13(8-11)17-20-10-15-16(21-17)14-5-4-6-19-18(14)22(15)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*4-8,10H,1-3H3;9-11H,5-8H2,1-4H3;/q3*-1;+3
BRAGUDFQLZPLDV-UHFFFAOYSA-N
CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC)[C-]1=C(C)C=C(C)C=C1C1=NC5=C(C=[N]21)N(C)C1=NC=CC=C51.CN1C2=C(N=C(C5=CC(C)=CC(C)=[C-]35)[N]4=C2)C2=CC=CN=C12
C49H53IrN8O2
null
null
null
null
null
null
InChI=1S/C29H30Cl6N2O11/c30-28(31,32)14-45-26(40)36-18(23(39)42-11-16-7-3-1-4-8-16)12-43-25-20(37-27(41)46-15-29(33,34)35)21(38)22-19(47-25)13-44-24(48-22)17-9-5-2-6-10-17/h1-10,18-22,24-25,38H,11-15H2,(H,36,40)(H,37,41)/t18-,19+,20+,21+,22+,24+,25+/m0/s1
BRAHHOIZJKUPPH-IMXJYDFBSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCC1=CC=CC=C1)O2)C1=CC=CC=C1
C29H30Cl6N2O11
[H]C12COC(OC1([H])C(O)C(NC(=O)OCC(Cl)(Cl)Cl)C(OCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCC1=CC=CC=C1)O2)C1=CC=CC=C1
null
benzyl (2S)-3-{[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-{[(2,2,2-trichloroethoxy)carbonyl]amino}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C31H35N5O7/c1-36(2)30(40)34-27(29(39)35-42)24(28(38)33-26-23-14-7-6-12-21(23)17-25(26)37)16-20-11-8-13-22(15-20)32-31(41)43-18-19-9-4-3-5-10-19/h3-15,24-27,37,42H,16-18H2,1-2H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t24-,25-,26+,27+/m1/s1
BRAKCUOCOONJRK-XDZXDJIYSA-N
CN(C)C(=O)N[C@@H]([C@@H](CC1=CC(NC(=O)OCC2=CC=CC=C2)=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)C(=O)NO
C31H35N5O7
null
null
benzyl N-{3-[(2R,3S)-3-[(dimethylcarbamoyl)amino]-2-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-3-(hydroxycarbamoyl)propyl]phenyl}carbamate
null
null
null
InChI=1S/C21H19FN8O3/c1-4-32-17-11-24-19(8-14(17)10-23)30-18(22)9-20(25-30)33-12-15-13(2)6-5-7-16(15)29-21(31)28(3)26-27-29/h5-9,11H,4,12H2,1-3H3
BRALWGFJHOLZPD-UHFFFAOYSA-N
CCOC1=C(C=C(N=C1)N1N=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1F)C#N
C21H19FN8O3
null
null
5-ethoxy-2-(5-fluoro-3-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C23H24Cl2N4O5/c1-4-33-29(23(30)31-2)19-11-6-5-8-16(19)14-26-27-20(15-12-13-15)22(28-32-3)34-21-17(24)9-7-10-18(21)25/h5-11,14-15H,4,12-13H2,1-3H3/b26-14+,27-20+,28-22-
BRAMPDRNHCOJBM-BCMUINDYSA-N
CCON(C(=O)OC)C1=C(\C=N\N=C(/C2CC2)\C(\OC2=C(Cl)C=CC=C2Cl)=N\OC)C=CC=C1
C23H24Cl2N4O5
null
null
2,6-dichlorophenyl (Z,2E)-2-cyclopropyl-2-[(E)-2-({2-[ethoxy(methoxycarbonyl)amino]phenyl}methylidene)hydrazin-1-ylidene]-N-methoxyethanimidate
null
null
null
InChI=1S/C18H21NO5/c1-11(20)8-14(12-4-6-13(7-5-12)19(23)24)17-15(21)9-18(2,3)10-16(17)22/h4-7,14,17H,8-10H2,1-3H3/t14-/m1/s1
BRAMZPDAGTYGSJ-CQSZACIVSA-N
CC(=O)C[C@@H](C1C(=O)CC(C)(C)CC1=O)C1=CC=C(C=C1)[N](=O)=O
C18H21NO5
null
null
5,5-dimethyl-2-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]cyclohexane-1,3-dione
null
null
null
InChI=1S/C155H256N44O49S2/c1-19-77(10)118(196-152(246)121(84(17)207)197-131(225)94(39-26-30-55-159)173-126(220)90(160)35-31-56-167-154(163)164)149(243)192-110(71-204)143(237)175-92(37-24-28-53-157)128(222)185-104(65-114(212)213)138(232)184-103(64-113(162)211)137(231)190-107(68-201)141(235)176-93(38-25-29-54-158)129(223...
BRAQBHMJUYVOFS-XSQQKISVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(...
C155H256N44O49S2
CCC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCNC(N)=N)C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)...
null
(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidami...
null
null
null
InChI=1S/C17H13N3O/c21-15-10-13-16(11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-17(13)20-19-15/h1-9H,10H2,(H,18,20)(H,19,21)
BRARURKEOLGTNX-UHFFFAOYSA-N
O=C1CC2=C(C3=CC=CC=C3)C3=CC=CC=C3NC2=NN1
C17H13N3O
null
null
5-phenyl-2H,3H,4H,10H-pyridazino[3,4-b]quinolin-3-one
null
null
null
InChI=1S/C37H22N2S/c38-23-31-29(24-11-3-1-4-12-24)21-26(22-30(31)25-13-5-2-6-14-25)39-32-17-9-7-15-27(32)36-33(39)19-20-35-37(36)28-16-8-10-18-34(28)40-35/h1-22H
BRASUXFYFNXVFP-UHFFFAOYSA-N
N#CC1=C(C=C(C=C1C1=CC=CC=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC=CC=C2S1)C1=CC=CC=C1
C37H22N2S
null
null
3-phenyl-5-{9-thia-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl}-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C21H18N2O4/c24-18-9-3-6-15(20(18)26)12-22-11-14-5-1-2-8-17(14)23-13-16-7-4-10-19(25)21(16)27/h1-10,12-13,24-27H,11H2
BRAWKBZNXORRDS-UHFFFAOYSA-N
C1=CC=C(C(=C1)CN=CC2=C(C(=CC=C2)O)O)N=CC3=C(C(=CC=C3)O)O
C21H18N2O4
C1=CC=C(C(=C1)CN=CC2=C(C(=CC=C2)O)O)N=CC3=C(C(=CC=C3)O)O
3-[[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]benzene-1,2-diol
3-({[(2-{[(2,3-dihydroxyphenyl)methylidene]amino}phenyl)methyl]imino}methyl)benzene-1,2-diol
null
null
null
InChI=1S/C29H29ClN6O4/c1-5-33(2)17-25(37)34(3)21-11-10-18-12-13-35(23(18)16-21)28(38)27-31-26(29(39)40-4)32-36(27)24-15-20-9-7-6-8-19(20)14-22(24)30/h6-11,14-16H,5,12-13,17H2,1-4H3
BRAXAYYIMDHZSI-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=NC(=NN3C3=CC4=C(C=CC=C4)C=C3Cl)C(=O)OC)C2=C1
C29H29ClN6O4
null
null
methyl 1-(3-chloronaphthalen-2-yl)-5-(6-{2-[ethyl(methyl)amino]-N-methylacetamido}-2,3-dihydro-1H-indole-1-carbonyl)-1H-1,2,4-triazole-3-carboxylate
null
null
null
InChI=1S/C60H95N17O17S/c1-9-33(6)49(58(92)67-28-44(78)69-34(7)50(84)71-40(18-20-47(82)83)54(88)75-42(24-31(2)3)56(90)74-41(21-23-95-8)55(89)76-48(32(4)5)59(93)94)77-57(91)43(25-35-14-11-10-12-15-35)70-45(79)29-66-52(86)39(17-19-46(80)81)73-53(87)38(16-13-22-65-60(62)63)72-51(85)37(61)26-36-27-64-30-68-36/h10-12,14-15,2...
BRAXQUYECJEQSO-FBXFSCSYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O
C60H95N17O17S
null
null
(4S)-4-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]acetamido}-3-phenylpropanamido]-3-methylpentanamido]acetamido}propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carb...
null
null
null
InChI=1S/2C6H7N.CH3O.3Cl.Sn/c2*7-6-4-2-1-3-5-6;1-2;;;;/h2*1-5H,7H2;1H3;;;;/q;;4*-1;+4
BRAYECSSRHBQEU-UHFFFAOYSA-N
C[O-][Sn+4]([Cl-])([Cl-])([Cl-])([NH2]C1=CC=CC=C1)[NH2]C1=CC=CC=C1
C13H17Cl3N2OSn
null
null
null
null
null
null
InChI=1S/C24H27O3P/c1-4-19-13-7-10-16-22(19)25-28(26-23-17-11-8-14-20(23)5-2)27-24-18-12-9-15-21(24)6-3/h7-18H,4-6H2,1-3H3
BRAZJWSWBBLGAH-UHFFFAOYSA-N
CCC1=CC=CC=C1OP(OC2=CC=CC=C2CC)OC3=CC=CC=C3CC
C24H27O3P
CCC1=CC=CC=C1OP(OC2=CC=CC=C2CC)OC3=CC=CC=C3CC
tris(2-ethylphenyl) phosphite
tris(2-ethylphenyl) phosphite
{"alternativeParents":["CHEMONTID:0002071","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004742","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004742","substituents":["Phenoxy compound","Organic phosphite","Orga...
{"ca":2,"cn":6,"ep":5,"gb":3,"us":6}
null
InChI=1S/C22H15ClF6N4O2S2/c1-11-13(9-19(23)36-11)12-6-7-17(15(8-12)21(24,25)26)35-10-14-16(33-20(34)32(2)30-31-33)4-3-5-18(14)37-22(27,28)29/h3-9H,10H2,1-2H3
BRBABJINLVMILX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)SC(Cl)=C2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C22H15ClF6N4O2S2
null
null
1-(2-{[4-(5-chloro-2-methylthiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H20F3N5O/c1-10-9-24(23-11(10)12-20-7-6-8-21-12)14(2,3)13(25)22-15(4,5)16(17,18)19/h6-9H,1-5H3,(H,22,25)
BRBBVWNLAZYETQ-UHFFFAOYSA-N
CC1=CN(N=C1C1=NC=CC=N1)C(C)(C)C(=O)NC(C)(C)C(F)(F)F
C16H20F3N5O
null
null
2-methyl-2-[4-methyl-3-(pyrimidin-2-yl)-1H-pyrazol-1-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)propanamide
null
null
null
InChI=1S/C20H21NO4/c1-21-11-10-12-6-4-5-7-13(12)17(21)18-14-8-9-15(23-2)19(24-3)16(14)20(22)25-18/h4-9,17-18H,10-11H2,1-3H3/t17-,18+/m0/s1
BRBCQMQGBAPLOK-ZVOYONDMSA-N
[H][C@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@@]1([H])N(C)CCC2=CC=CC=C12
C20H21NO4
[H]C1(OC(=O)C2=C(OC)C(OC)=CC=C12)C1([H])N(C)CCC2=CC=CC=C12
(3R)-6,7-dimethoxy-3-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
(3R)-6,7-dimethoxy-3-[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-1,3-dihydro-2-benzofuran-1-one
{"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0001873","CHEMONTID:0001578","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C24H17ClF3N5O5/c1-2-13-8-16-20(37-11-36-16)18(23(35)30-10-12-5-6-12)19(13)31-22(34)15-9-17(38-24(26,27)28)32-33(15)21-14(25)4-3-7-29-21/h1,3-4,7-9,12H,5-6,10-11H2,(H,30,35)(H,31,34)
BRBHQRRFOJFYDT-UHFFFAOYSA-N
FC(F)(F)OC1=NN(C(=C1)C(=O)NC1=C(C=C2OCOC2=C1C(=O)NCC1CC1)C#C)C1=C(Cl)C=CC=N1
C24H17ClF3N5O5
null
null
1-(3-chloropyridin-2-yl)-N-{4-[(cyclopropylmethyl)carbamoyl]-6-ethynyl-2H-1,3-benzodioxol-5-yl}-3-(trifluoromethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C40H61N9O13S2/c1-19(41)32(53)43-25(17-63)34(55)46-30(21(3)51)39(60)49-15-9-13-28(49)38(59)48-14-8-12-27(48)36(57)45-29(20(2)50)37(58)42-24(16-23-10-6-5-7-11-23)33(54)44-26(18-64)35(56)47-31(22(4)52)40(61)62/h5-7,10-11,19-22,24-31,50-52,63-64H,8-9,12-18,41H2,1-4H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,55)(H...
BRBLAYMAFUNEMK-IHHOGMAYSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(O)=O
C40H61N9O13S2
null
null
(2S,3R)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-[(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanamido]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C25H28ClFN2O2/c1-7-8-16(4)31-20-12-11-19(26)22(23(20)27)24-21(17(5)28-29(24)6)25(30)18-10-9-14(2)13-15(18)3/h7-13,16,25,30H,1-6H3
BRBMGVYNYKGVQW-UHFFFAOYSA-N
CC=CC(C)OC1=CC=C(Cl)C(C2=C(C(O)C3=C(C)C=C(C)C=C3)C(C)=NN2C)=C1F
C25H28ClFN2O2
null
null
{5-[6-chloro-2-fluoro-3-(pent-3-en-2-yloxy)phenyl]-1,3-dimethyl-1H-pyrazol-4-yl}(2,4-dimethylphenyl)methanol
null
null
null
InChI=1S/C12H12O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1,4-5,10-11H,8-9H2,2H3/b5-4-,11-10+
BRBQQDDOZTUVLX-JWPKELMXSA-N
COC(=O)\C=C\CCC#C\C=C/C#C
C12H12O2
null
null
methyl (2E,8Z)-undeca-2,8-dien-6,10-diynoate
null
null
null
InChI=1S/C25H25F5N6O2S/c1-6-38-22-20(31-34(4)21(22)23(26)27)15-10-14(3)19(11-13(15)2)39-12-16-17(25(28,29)30)8-7-9-18(16)36-24(37)35(5)32-33-36/h7-11,23H,6,12H2,1-5H3
BRBSORDBRWAURG-UHFFFAOYSA-N
CCOC1=C(C(F)F)N(C)N=C1C1=C(C)C=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C(C)=C1
C25H25F5N6O2S
null
null
1-{2-[({4-[5-(difluoromethyl)-4-ethoxy-1-methyl-1H-pyrazol-3-yl]-2,5-dimethylphenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17ClFN5O3/c1-27-21(29)28(26-25-27)18-8-5-9-19(30-2)15(18)12-31-20-16(22)10-13(11-24-20)14-6-3-4-7-17(14)23/h3-11H,12H2,1-2H3
BRBUMESBBKCYLI-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=N1)C1=C(F)C=CC=C1
C21H17ClFN5O3
null
null
1-[2-({[3-chloro-5-(2-fluorophenyl)pyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C55H88N16O23/c1-5-26(4)44(71-50(88)34(18-39(59)78)67-52(90)36(23-74)68-51(89)35(22-73)62-41(80)20-60-40(79)19-61-45(83)29(57)21-72)54(92)64-31(13-14-42(81)82)47(85)63-30(8-6-7-15-56)46(84)66-33(17-38(58)77)48(86)65-32(16-27-9-11-28(76)12-10-27)49(87)70-43(25(2)3)53(91)69-37(24-75)55(93)94/h9-12,25-26,29-37,43-...
BRCBLPBYHMSDJE-DGJHHBLHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C55H88N16O23
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(O)=O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C(C)C)C(=O)NC(CO)C(O)=O
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanamido...
null
null
null
InChI=1S/C21H19F6N3O/c1-4-12-9-28-10-15(19-29-11(3)30-31-19)18(12)14(5-2)13-6-7-16(17(22)8-13)20(23,24)21(25,26)27/h6-10,14H,4-5H2,1-3H3
BRCCEOFDFRNRHU-UHFFFAOYSA-N
CCC(C1=CC(F)=C(C=C1)C(F)(F)C(F)(F)F)C1=C(CC)C=NC=C1C1=NC(C)=NO1
C21H19F6N3O
null
null
3-ethyl-4-{1-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]propyl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
null
null
null
InChI=1S/C24H30N10O4S/c1-5-6-9-32(2)14-21(35)33(3)16-12-26-24(27-13-16)28-23(36)19-11-20(39(4,37)38)31-34(19)15-7-8-18-17(10-15)22(25)30-29-18/h7-8,10-13H,5-6,9,14H2,1-4H3,(H3,25,29,30)(H,26,27,28,36)
BRCDIYOFGSHZKB-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CN=C(NC(=O)C2=CC(=NN2C2=CC=C3NN=C(N)C3=C2)[S](C)(=O)=O)N=C1
C24H30N10O4S
null
null
1-(3-amino-1H-indazol-5-yl)-N-(5-{2-[butyl(methyl)amino]-N-methylacetamido}pyrimidin-2-yl)-3-methanesulfonyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C35H63N13O9/c1-17(2)25(46-28(50)19(5)43-29(51)22(37)14-21-15-40-16-42-21)31(53)47-26(18(3)4)32(54)48-27(20(6)49)33(55)44-23(11-9-13-41-35(38)39)30(52)45-24(34(56)57)10-7-8-12-36/h15-20,22-27,49H,7-14,36-37H2,1-6H3,(H,40,42)(H,43,51)(H,44,55)(H,45,52)(H,46,50)(H,47,53)(H,48,54)(H,56,57)(H4,38,39,41)/t19-,20+,22...
BRCOOWAJRHWFNU-YKOGOWNISA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
C35H63N13O9
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]hexanoic acid
null
null
null
InChI=1S/C14H9F5N6O/c15-3-7-1-2-20-13(25-6-23-12(24-25)11(18)19)9(7)26-14-21-4-8(5-22-14)10(16)17/h1-2,4-6,10-11H,3H2
BRCSFUNHJJDURD-UHFFFAOYSA-N
FCC1=CC=NC(N2C=NC(=N2)C(F)F)=C1OC1=NC=C(C=N1)C(F)F
C14H9F5N6O
FCC1=CC=NC(N2C=NC(=N2)C(F)F)=C1OC1=NC=C(C=N1)C(F)F
null
5-(difluoromethyl)-2-({2-[3-(difluoromethyl)-1H-1,2,4-triazol-1-yl]-4-(fluoromethyl)pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C21H36O2Si/c1-15(2)18-14-24(20(3,4)5,21(6,7)8)23-19(18)16-10-12-17(22-9)13-11-16/h10-13,15,18-19H,14H2,1-9H3/t18-,19-/m1/s1
BRCWYTHSRMHELP-PVIFGLDDSA-N
COC1=CC=C(C=C1)[C@H]1O[Si](C[C@@H]1C(C)C)(C(C)(C)C)C(C)(C)C
C21H36O2Si
COC1=CC=C(C=C1)C1O[Si](CC1C(C)C)(C(C)(C)C)C(C)(C)C
(4R,5S)-2,2-ditert-butyl-5-(4-methoxyphenyl)-4-propan-2-yloxasilolane
(4R,5S)-2,2-di-tert-butyl-5-(4-methoxyphenyl)-4-(propan-2-yl)-1,2-oxasilolane
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0004479","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C20H29N5O5S/c1-5-7-12-31(30)13-10-8-9-11-24-19(28)16(22-25(6-2)20(24)29)17(26)15-14(3)21-23(4)18(15)27/h5,7,27H,6,8-13H2,1-4H3
BRCZLLBKFZCZIE-UHFFFAOYSA-N
CCN1N=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N(CCCCC[S](=O)CC=CC)C1=O
C20H29N5O5S
null
null
4-[5-(but-2-ene-1-sulfinyl)pentyl]-2-ethyl-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C21H13ClN6O2S2/c22-13-5-3-12(4-6-13)14-8-16(17-2-1-7-31-17)24-20(15(14)9-23)30-10-18-25-26-21-28(18)27-19(29)11-32-21/h1-8H,10-11H2,(H,27,29)
BRDBMNKSEVVHIN-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=CC(=NC(OCC2=NN=C3SCC(=O)NN23)=C1C#N)C1=CC=CS1
C21H13ClN6O2S2
null
null
4-(4-chlorophenyl)-2-({6-oxo-5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl}methoxy)-6-(thiophen-2-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C37H64N2O2SSi2/c1-33(2,3)43(9,10)40-27-16-20-36(8)30-18-19-35(7)29(14-15-31(35)41-44(11,12)34(4,5)6)28(30)17-21-37(36,26-27)22-25-42-32-38-23-13-24-39-32/h13,18,23-24,27-29,31H,14-17,19-22,25-26H2,1-12H3/t27-,28-,29-,31-,35-,36+,37-/m0/s1
BRDCONLAOWARDQ-RHCATBQASA-N
[H][C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CC=C1[C@@]2([H])CC[C@]2(CCSC3=NC=CC=N3)C[C@H](CC[C@]12C)O[Si](C)(C)C(C)(C)C
C37H64N2O2SSi2
[H]C12CCC(O[Si](C)(C)C(C)(C)C)C1(C)CC=C1C2([H])CCC2(CCSC3=NC=CC=N3)CC(CCC12C)O[Si](C)(C)C(C)(C)C
tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
2-({2-[(1S,3aS,3bS,5aR,7S,9aS,11aS)-1,7-bis[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-5a-yl]ethyl}sulfanyl)pyrimidine
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000075","CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0003260","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003568","intermediateNodes":[],"kingdom":"CHEMONT...
{"de":1,"us":1,"wo":2}
null
InChI=1S/C27H26ClF4N3O8/c1-14-5-6-19(21(9-14)42-15(2)25(38)41-13-23(36)33-7-8-40-4)43-20-11-18(17(29)10-16(20)28)35-24(37)12-22(27(30,31)32)34(3)26(35)39/h5-6,9-12,15H,7-8,13H2,1-4H3,(H,33,36)
BRDKLMOIBZKBJR-UHFFFAOYSA-N
COCCNC(=O)COC(=O)C(C)OC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC(C)=C1
C27H26ClF4N3O8
COCCNC(=O)COC(=O)C(C)OC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC(C)=C1
null
[(2-methoxyethyl)carbamoyl]methyl 2-(2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-5-methylphenoxy)propanoate
null
null
null
InChI=1S/C33H42N4O9S2/c1-5-47-33(48-6-2)24-11-8-13-36(24)32(40)21-17-27(44-4)29(19-25(21)37(41)42)46-15-9-14-45-28-18-22-20(16-26(28)43-3)31(39)35-12-7-10-23(35)30(38)34-22/h16-19,23-24,33H,5-15H2,1-4H3,(H,34,38)/t23-,24-/m0/s1
BRDNREJZLJMRIW-ZEQRLZLVSA-N
CCSC([C@@H]1CCCN1C(=O)C2=CC(=C(C=C2[N+](=O)[O-])OCCCOC3=C(C=C4C(=C3)NC(=O)[C@@H]5CCCN5C4=O)OC)OC)SCC
C33H42N4O9S2
CCSC(C1CCCN1C(=O)C2=CC(=C(C=C2[N+](=O)[O-])OCCCOC3=C(C=C4C(=C3)NC(=O)C5CCCN5C4=O)OC)OC)SCC
(6aS)-3-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
(7S)-12-(3-{4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy}propoxy)-13-methoxy-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),10,12-triene-2,8-dione
{"alternativeParents":["CHEMONTID:0004097","CHEMONTID:0000060","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0003023","CHEMONTID:0004612","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0002132","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:000166...
null
null
InChI=1S/C26H33BN2O4/c1-16-14-19(18(3)28-22-9-7-6-8-21(22)27(31)32)24-20(15-16)23(30)17(2)25(33-24)29-12-10-26(4,5)11-13-29/h6-9,14-15,18,28,31-32H,10-13H2,1-5H3/t18-/m0/s1
BRDUNWOQRRVAOB-SFHVURJKSA-N
B(C1=CC=CC=C1N[C@@H](C)C2=CC(=CC3=C2OC(=C(C3=O)C)N4CCC(CC4)(C)C)C)(O)O
C26H33BN2O4
B(C1=CC=CC=C1NC(C)C2=CC(=CC3=C2OC(=C(C3=O)C)N4CCC(CC4)(C)C)C)(O)O
[2-[[(1S)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]boronic acid
(2-{[(1S)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-chromen-8-yl]ethyl]amino}phenyl)boronic acid
null
null
null
InChI=1S/C27H26ClFN4O/c1-27(2,20-15-30-17-31-16-20)26(32-33(3)22-10-8-21(28)9-11-22)23-12-6-18(13-24(23)29)5-7-19-14-25(19)34-4/h6,8-13,15-17,19,25H,14H2,1-4H3
BRDUQOGEBWJKEQ-UHFFFAOYSA-N
COC1CC1C#CC1=CC(F)=C(C=C1)C(=NN(C)C1=CC=C(Cl)C=C1)C(C)(C)C1=CN=CN=C1
C27H26ClFN4O
null
null
5-{1-[2-(4-chlorophenyl)-2-methylhydrazin-1-ylidene]-1-{2-fluoro-4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-methylpropan-2-yl}pyrimidine
null
null
null
InChI=1S/C21H19ClF3N7O8S3/c1-3-38-20(36)30-29-15(33)18(39-17(34)9-4-5-41-8-9)40-19(35)28-14-12(43(2)37)16(42-26)31-32(14)13-11(22)6-10(7-27-13)21(23,24)25/h4-8,18H,3,26H2,1-2H3,(H,28,35)(H,29,33)(H,30,36)
BRDXAPZGODRBPL-UHFFFAOYSA-N
CCOC(=O)NNC(=O)C(OC(=O)NC1=C(C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[S](C)=O)OC(=O)C1=CSC=C1
C21H19ClF3N7O8S3
null
null
({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-1H-pyrazol-5-yl]carbamoyl}oxy)[N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl thiophene-3-carboxylate
null
null
null
InChI=1S/C34H22N3OS.Pt/c38-32-15-7-6-14-31(32)37-30-13-5-4-12-27(30)28-17-18-29(36-34(28)37)25-20-24(23-10-2-1-3-11-23)21-26(22-25)39-33-16-8-9-19-35-33;/h1-21,38H;/q-1;+2/p-1
BREAZGYIFWZCME-UHFFFAOYSA-M
[O-]1C2=CC=CC=C2N2C3=CC=CC=C3C3=C2[N]2=C(C=C3)C3=CC(=CC4=[C-]3[Pt++]12[N]1=CC=CC=C1S4)C1=CC=CC=C1 |c:3,5,11,13,16,19,21,26,28,36,38,45,47,t:1,9,24,34,43,(3.9,6.34,;2.59,6.93,;1.11,6.51,;,7.58,;.38,9.08,;1.86,9.5,;2.95,8.37,;4.28,8.42,;3.88,9.72,;2.54,10.48,;2.53,12.02,;3.85,12.8,;5.19,12.04,;5.21,10.5,;6.02,9.47,;5.49,...
C34H21N3OPtS
null
null
null
null
null
null
InChI=1S/C18H29FN4O4Si/c1-17(2,3)28(4,5)27-12-8-13(26-18(12,9-24)10-25)23-7-6-11-14(20)21-16(19)22-15(11)23/h6-7,12-13,24-25H,8-10H2,1-5H3,(H2,20,21,22)/t12-,13+/m0/s1
BREDQXLIONXGLU-QWHCGFSZSA-N
CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](OC1(CO)CO)N2C=CC3=C(N=C(N=C32)F)N
C18H29FN4O4Si
CC(C)(C)[Si](C)(C)OC1CC(OC1(CO)CO)N2C=CC3=C(N=C(N=C32)F)N
[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-2-yl]methanol
[(3S,5R)-5-{4-amino-2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)oxolan-2-yl]methanol
null
{"wo":2,"us":1}
null
InChI=1S/C24H21N3O4/c1-30-19-10-6-9-18-21(19)24(29,20-11-3-4-12-26-20)22(31-2)23(28)27(18)15-17-8-5-7-16(13-17)14-25/h3-13,22,29H,15H2,1-2H3
BREHJVGGULELHK-UHFFFAOYSA-N
COC1C(=O)N(CC2=CC(=CC=C2)C#N)C2=CC=CC(OC)=C2C1(O)C1=CC=CC=N1
C24H21N3O4
null
null
3-{[4-hydroxy-3,5-dimethoxy-2-oxo-4-(pyridin-2-yl)-1,2,3,4-tetrahydroquinolin-1-yl]methyl}benzonitrile
null
null
null
InChI=1S/C51H31N3O2/c1-4-13-33(14-5-1)42-29-38(32-23-25-34(26-24-32)39-20-12-22-45-47(39)41-19-10-11-21-44(41)55-45)30-43-40-28-27-37(31-46(40)56-48(42)43)51-53-49(35-15-6-2-7-16-35)52-50(54-51)36-17-8-3-9-18-36/h1-31H
BREKBDKMDJGVGU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(C=C1)C1=CC(=C2OC3=CC(=CC=C3C2=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C51H31N3O2
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(C=C1)C1=CC(=C2OC3=CC(=CC=C3C2=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-[12-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-10-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C23H19ClF4N6O2S/c1-3-37-21-20(26)29-11-33(21)18-7-15(24)19(8-16(18)25)36-10-13-12(14-9-23(14,27)28)5-4-6-17(13)34-22(35)32(2)30-31-34/h4-8,11,14H,3,9-10H2,1-2H3
BREKXOMNHYIRSR-UHFFFAOYSA-N
CCSC1=C(F)N=CN1C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1F
C23H19ClF4N6O2S
null
null
1-[2-({2-chloro-4-[5-(ethylsulfanyl)-4-fluoro-1H-imidazol-1-yl]-5-fluorophenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30F3NS2/c1-4-19-15-20(5-2)17-22(16-19)31-14-13-25(32-18(3)21-9-8-10-21)30-24-12-7-6-11-23(24)26(27,28)29/h6-7,11-18,21H,4-5,8-10H2,1-3H3/b14-13+,30-25?
BRELHQKOCFKVDG-SUVLHRNOSA-N
CCC1=CC(S\C=C\C(SC(C)C2CCC2)=NC2=C(C=CC=C2)C(F)(F)F)=CC(CC)=C1
C26H30F3NS2
null
null
(2E)-1-[(1-cyclobutylethyl)sulfanyl]-3-[(3,5-diethylphenyl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H42N4O2.2HI/c1-7-23(8-2,9-3)17-15-21-19(25)13-14-20(26)22-16-18-24(10-4,11-5)12-6;;/h7-18H2,1-6H3;2*1H
BREMKZRRKFUCGX-UHFFFAOYSA-N
CC[N+](CC)(CC)CCN=C(CCC(=NCC[N+](CC)(CC)CC)[O-])[O-].I.I
C20H44I2N4O2
CC[N+](CC)(CC)CCN=C(CCC(=NCC[N+](CC)(CC)CC)[O-])[O-].I.I
N,N'-bis[2-(triethylazaniumyl)ethyl]butanediimidate;dihydroiodide
triethyl[2-(3-{[2-(triethylazaniumyl)ethyl]carbamoyl}propanamido)ethyl]azanium diiodide
{"alternativeParents":["CHEMONTID:0004225","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0003932","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0001096","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C18H15F2N3O4/c1-2-27-17(24)8-13(12-5-3-4-6-16(12)19)15(9-21)14-7-11(23(25)26)10-22-18(14)20/h3-7,10,13,15H,2,8H2,1H3/t13-,15-/m1/s1
BREPGOCLCNKJGN-DDOUFSBJSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=C(F)N=CC(=C1)[N](=O)=O)C1=C(F)C=CC=C1
C18H15F2N3O4
null
null
ethyl (3S,4R)-4-cyano-4-(2-fluoro-5-nitropyridin-3-yl)-3-(2-fluorophenyl)butanoate
null
null
null