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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/C33H29N2O3.ClHO4/c1-22(36)31-21-35(27-15-17-28(18-16-27)38-23(2)37)32-20-12-25-7-5-6-8-29(25)33(32)30(31)19-11-24-9-13-26(14-10-24)34(3)4;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
BADRIXOTLHWEHT-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CN(C)C1=CC=C(C=CC2=C(C=[N+](C3=CC=C(OC(C)=O)C=C3)C3=CC=C4C=CC=CC4=C23)C(C)=O)C=C1
C33H29ClN2O7
null
null
2-acetyl-4-[4-(acetyloxy)phenyl]-1-{2-[4-(dimethylamino)phenyl]ethenyl}-4λ⁵-benzo[f]quinolin-4-ylium perchlorate
null
null
null
InChI=1S/C19H21NO2/c1-12(21)13-5-6-15-14(9-13)16(22)10-17-18(2,11-20)7-4-8-19(15,17)3/h5-6,9,17H,4,7-8,10H2,1-3H3
BADSDRFQLVKTOA-UHFFFAOYSA-N
CC(=O)C1=CC=C2C(=C1)C(=O)CC1C(C)(CCCC21C)C#N
C19H21NO2
null
null
7-acetyl-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonitrile
null
null
null
InChI=1S/C26H22ClN7O3S/c1-38(35,36)23-8-3-2-7-19(23)16-9-10-21(20(27)12-16)33-13-22-24(29-14-33)30-15-34(22)18-6-4-5-17(11-18)25-31-32-26(28)37-25/h2-12,15,29H,13-14H2,1H3,(H2,28,32)
BADSOQZPYWLITL-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(C=C1)N1CNC2=C(C1)N(C=N2)C1=CC(=CC=C1)C1=NN=C(N)O1
C26H22ClN7O3S
CS(=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(C=C1)N1CNC2=C(C1)N(C=N2)C1=CC(=CC=C1)C1=NN=C(N)O1
null
5-[3-(1-{3-chloro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-2,3,6,7-tetrahydro-1H-purin-7-yl)phenyl]-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C21H16F6N6O2S/c1-3-11-5-4-6-15(33-19(34)32(2)30-31-33)12(11)9-35-18-29-14(10-36-18)16-13(20(22,23)24)7-8-28-17(16)21(25,26)27/h4-8,10H,3,9H2,1-2H3
BADUFFCLMWRODK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(N=CC=C1C(F)(F)F)C(F)(F)F
C21H16F6N6O2S
null
null
1-{2-[({4-[2,4-bis(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H33N5O5/c35-26(21-22-11-13-25(14-12-22)33-29(39)32-24-8-2-1-3-9-24)31-18-6-10-27(36)34(20-16-28(37)38)19-15-23-7-4-5-17-30-23/h1-5,7-9,11-14,17H,6,10,15-16,18-21H2,(H,31,35)(H,37,38)(H2,32,33,39)
BADXGWHCNSIBBR-UHFFFAOYSA-N
OC(=O)CCN(CCC1=CC=CC=N1)C(=O)CCCNC(=O)CC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1
C29H33N5O5
OC(=O)CCN(CCC1=CC=CC=N1)C(=O)CCCNC(=O)CC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1
null
3-[4-(2-{4-[(phenylcarbamoyl)amino]phenyl}acetamido)-N-[2-(pyridin-2-yl)ethyl]butanamido]propanoic acid
null
null
null
InChI=1S/C31H30F3N3O6/c1-5-6-18-41-37-28(22-14-16-25(17-15-22)43-26-12-9-11-24(19-26)31(32,33)34)21(2)35-42-20-23-10-7-8-13-27(23)29(36-40-4)30(38)39-3/h5-17,19H,18,20H2,1-4H3
BADYUZLBDVTREV-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(CON=C(C)C(=NOCC=CC)C2=CC=C(OC3=CC(=CC=C3)C(F)(F)F)C=C2)C=CC=C1
C31H30F3N3O6
null
null
methyl 2-(methoxyimino)-2-[2-(4-methyl-5-{4-[3-(trifluoromethyl)phenoxy]phenyl}-2,7-dioxa-3,6-diazaundeca-3,5,9-trien-1-yl)phenyl]acetate
null
null
null
InChI=1S/C26H16ClF3N4OS/c27-21-12-16(17-14-32-34(15-17)18-6-2-1-3-7-18)13-31-23(21)19-8-4-5-9-22(19)33-25(35)24-20(10-11-36-24)26(28,29)30/h1-15H,(H,33,35)
BADZJGJHQQYFPW-UHFFFAOYSA-N
FC(F)(F)C1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=C(Cl)C=C(C=N1)C1=CN(N=C1)C1=CC=CC=C1
C26H16ClF3N4OS
null
null
N-{2-[3-chloro-5-(1-phenyl-1H-pyrazol-4-yl)pyridin-2-yl]phenyl}-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C28H27N3O4/c1-26(2)22-15-27-11-4-12-30(27)25(33)28(22,29-24(27)32)14-20-19-10-7-17(13-21(19)31(34)23(20)26)16-5-8-18(35-3)9-6-16/h5-10,13-14,22H,4,11-12,15H2,1-3H3,(H,29,32)/t22-,27-,28-/m0/s1
BAEGAIYFDPZYMS-FAQZDJIUSA-N
[H][C@@]12C[C@]34CCCN3C(=O)[C@]1(NC4=O)C=C1C3=CC=C(C=C3[N](=O)=C1C2(C)C)C1=CC=C(OC)C=C1
C28H27N3O4
[H]C12CC34CCCN3C(=O)C1(NC4=O)C=C1C3=CC=C(C=C3N(=O)=C1C2(C)C)C1=CC=C(OC)C=C1
null
(1S,13S,15S)-7-(4-methoxyphenyl)-12,12-dimethyl-10λ⁵,19,21-triazahexacyclo[13.5.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]docosa-2,4,6,8,10-pentaene-10,20,22-trione
null
null
null
InChI=1S/C18H9F11N4O/c19-14(20)9-5-30-15(31-6-9)34-12-2-10(17(24,25)26)1-11(18(27,28)29)13(12)33-7-8(4-32-33)3-16(21,22)23/h1-2,4-7,14H,3H2
BAEHLPRRQAEFHS-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N3C=C(CC(F)(F)F)C=N3)C(=CC(=C2)C(F)(F)F)C(F)(F)F)N=C1
C18H9F11N4O
null
null
5-(difluoromethyl)-2-{2-[4-(2,2,2-trifluoroethyl)-1H-pyrazol-1-yl]-3,5-bis(trifluoromethyl)phenoxy}pyrimidine
null
null
null
InChI=1S/C19H10BrF10N3O4/c1-2-8-6-31-7-10(20)13(8)33-15(34)35-14(32-33)9-3-4-11(37-19(28,29)30)12(5-9)36-18(26,27)16(21,22)17(23,24)25/h3-7H,2H2,1H3
BAELQLHJXPUEPH-UHFFFAOYSA-N
CCC1=CN=CC(Br)=C1N1N=C(OC1=O)C1=CC(OC(F)(F)C(F)(F)C(F)(F)F)=C(OC(F)(F)F)C=C1
C19H10BrF10N3O4
null
null
3-(3-bromo-5-ethylpyridin-4-yl)-5-[3-(1,1,2,2,3,3,3-heptafluoropropoxy)-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C17H19N5OS/c18-16(23)11-6-3-7-12-15(11)22-17(21-12)13-9-24-14(20-13)8-19-10-4-1-2-5-10/h3,6-7,9-10,19H,1-2,4-5,8H2,(H2,18,23)(H,21,22)
BAERBKVHIIUMRS-UHFFFAOYSA-N
NC(=O)C1=C2NC(=NC2=CC=C1)C1=CSC(CNC2CCCC2)=N1
C17H19N5OS
NC(=O)C1=C2NC(=NC2=CC=C1)C1=CSC(CNC2CCCC2)=N1
2-[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]-1H-benzimidazole-4-carboxamide
2-{2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl}-1H-1,3-benzodiazole-7-carboxamide
null
{"ca":1,"ep":2,"jp":2,"us":4,"wo":2}
null
InChI=1S/C14H17F4N3O3S2/c1-12(2,10-20-9(7-19)8-24-10)14(18,11(25)21(3)4)26(22,23)6-5-13(15,16)17/h8H,5-6H2,1-4H3
BAEUQNMFZADJEZ-UHFFFAOYSA-N
CN(C)C(=S)C(F)(C(C)(C)C1=NC(=CO1)C#N)[S](=O)(=O)CCC(F)(F)F
C14H17F4N3O3S2
null
null
3-(4-cyano-1,3-oxazol-2-yl)-2-fluoro-N,N,3-trimethyl-2-(3,3,3-trifluoropropanesulfonyl)butanethioamide
null
null
null
InChI=1S/C17H15N3O.Cl2I/c1-20-12-15(11-13-7-5-6-10-16(13)20)19-17(21)18-14-8-3-2-4-9-14;1-3-2/h2-12H,1H3,(H-,18,19,21);/q;-1/p+1
BAEYHULADVVBOP-UHFFFAOYSA-O
Cl[I-]Cl.C[N+]1=CC(NC(=O)NC2=CC=CC=C2)=CC2=C1C=CC=C2
C17H16Cl2IN3O
null
null
1-methyl-3-[(phenylcarbamoyl)amino]quinolin-1-ium; dichloroiodanuide
null
null
null
InChI=1S/C22H21N3O/c1-14-13-15(2)25-12-11-20(21(25)23-14)22(26)24-16(3)18-10-6-8-17-7-4-5-9-19(17)18/h4-13,16H,1-3H3,(H,24,26)/t16-/m0/s1
BAEYQCTWJKMXQW-INIZCTEOSA-N
CC1=CC(=NC2=C(C=CN12)C(=O)N[C@@H](C)C3=CC=CC4=CC=CC=C43)C
C22H21N3O
CC1=CC(=NC2=C(C=CN12)C(=O)NC(C)C3=CC=CC4=CC=CC=C43)C
2,4-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
2,4-dimethyl-N-[(1S)-1-(naphthalen-1-yl)ethyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
null
null
null
InChI=1S/C26H32FNO2S2/c1-19(20-9-5-4-6-10-20)18-32-26(28-23-11-7-8-12-24(23)29-2)15-16-31-21-13-14-22(27)25(17-21)30-3/h7-8,11-17,19-20H,4-6,9-10,18H2,1-3H3/b16-15+,28-26?
BAFCMYSMDKPIFP-DTEBMNKUSA-N
COC1=C(F)C=CC(S\C=C\C(SCC(C)C2CCCCC2)=NC2=C(OC)C=CC=C2)=C1
C26H32FNO2S2
null
null
(2E)-1-[(2-cyclohexylpropyl)sulfanyl]-3-[(4-fluoro-3-methoxyphenyl)sulfanyl]-N-(2-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C26H18F4N6O5S/c27-17-10-15(13-31)20(11-18(17)35-22(37)12-21(26(28,29)30)36(32)25(35)39)42-19-5-3-8-34-24(19)40-9-6-23(38)41-14-16-4-1-2-7-33-16/h1-5,7-8,10-12H,6,9,14,32H2
BAFHGQKAVMTWFT-UHFFFAOYSA-N
NN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC2=C(OCCC(=O)OCC3=CC=CC=N3)N=CC=C2)=C(C=C1F)C#N
C26H18F4N6O5S
null
null
(pyridin-2-yl)methyl 3-{[3-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-cyano-4-fluorophenyl}sulfanyl)pyridin-2-yl]oxy}propanoate
null
null
null
InChI=1S/C27H46N2O2/c1-8-11-12-16-19-25(30)28-24-20-26(6,9-2)29(27(7,10-3)21(24)4)31-22(5)23-17-14-13-15-18-23/h13-15,17-18,21-22,24H,8-12,16,19-20H2,1-7H3,(H,28,30)
BAFIKTCFZDWNKS-UHFFFAOYSA-N
CCCCCCC(=O)NC1CC(N(C(C1C)(C)CC)OC(C)C2=CC=CC=C2)(C)CC
C27H46N2O2
CCCCCCC(=O)NC1CC(N(C(C1C)(C)CC)OC(C)C2=CC=CC=C2)(C)CC
N-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]heptanamide
N-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]heptanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002279","CHEMONTID:0001663","CHEMONTID:0000158","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Monocyclic benzene moiety","N-acyl-amine","Piperidine","Benzenoid","Carboxamide group","Secondar...
{"jp":1,"ca":1,"us":3}
null
InChI=1S/C21H15N3O/c1-13-2-8-17-15(10-13)5-9-18(24-17)20-19(21(20,11-22)12-23)14-3-6-16(25)7-4-14/h2-10,19-20,25H,1H3/t19-,20-/m1/s1
BAFJWGVYJXDWJD-YLBUIOQXSA-N
CC1=CC2=C(C=C1)N=C(C=C2)[C@@H]1[C@@H](C2=CC=C(O)C=C2)C1(C#N)C#N
C21H15N3O
null
null
(2S,3R)-2-(4-hydroxyphenyl)-3-(6-methylquinolin-2-yl)cyclopropane-1,1-dicarbonitrile
null
null
null
InChI=1S/C22H26F3N3O3/c1-15-14-28(21(29)27-20-13-26-31-16(20)2)9-7-18(15)11-17-5-3-6-19(12-17)30-10-4-8-22(23,24)25/h3,5-6,11-13,15H,4,7-10,14H2,1-2H3,(H,27,29)/b18-11+
BAFPANXOWLVLHE-WOJGMQOQSA-N
CC1CN(CC\C1=C/C1=CC(OCCCC(F)(F)F)=CC=C1)C(=O)NC1=C(C)ON=C1
C22H26F3N3O3
CC1CN(CCC1=CC2=CC(=CC=C2)OCCCC(F)(F)F)C(=O)NC3=C(ON=C3)C
(4E)-3-methyl-N-(5-methyl-1,2-oxazol-4-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
(4E)-3-methyl-N-(5-methyl-1,2-oxazol-4-yl)-4-{[3-(4,4,4-trifluorobutoxy)phenyl]methylidene}piperidine-1-carboxamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"ca":1,"ep":1,"jp":1,"wo":1}
null
InChI=1S/C23H25F3N2O6S/c1-15(29)28(35(31,32)18-8-6-17(34-4)7-9-18)16-5-10-20-19(13-16)22(2,23(24,25)26)14-21(30)27(20)11-12-33-3/h5-10,13H,11-12,14H2,1-4H3
BAFSGFIVCCJOJR-UHFFFAOYSA-N
COCCN1C(=O)CC(C)(C2=CC(=CC=C12)N(C(C)=O)[S](=O)(=O)C1=CC=C(OC)C=C1)C(F)(F)F
C23H25F3N2O6S
null
null
N-(4-methoxybenzenesulfonyl)-N-[1-(2-methoxyethyl)-4-methyl-2-oxo-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide
null
null
null
InChI=1S/C19H20BrNO4/c1-3-21-18(24)19-7-6-12(25-19)14-15(19)17(23)13(16(14)22)11-5-4-10(20)8-9(11)2/h4-5,8,12,14-15,23H,3,6-7H2,1-2H3,(H,21,24)
BAFYCEOKFACSFG-UHFFFAOYSA-N
CCNC(=O)C12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)C=C(Br)C=C1
C19H20BrNO4
null
null
4-(4-bromo-2-methylphenyl)-N-ethyl-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-3-ene-1-carboxamide
null
null
null
InChI=1S/C14H28N2OS2/c1-12(2,15-8-13(3,4)18)9-16-7-11(17)19-14(5,6)10-16/h15,18H,7-10H2,1-6H3
BAFYXTWUOMHSSC-UHFFFAOYSA-N
CC(C)(S)CNC(C)(C)CN1CC(=O)SC(C)(C)C1
C14H28N2OS2
null
null
6,6-dimethyl-4-{2-methyl-2-[(2-methyl-2-sulfanylpropyl)amino]propyl}thiomorpholin-2-one
null
null
null
InChI=1S/C3H12NO9P3.3C2H7NO/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;3*3-1-2-4/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);3*4H,1-3H2
BAFZGMCGTQFJDL-UHFFFAOYSA-N
O[P](O)(=O)CN(C[P](O)(O)=O)C[P](O)(O)=O.NCCO.NCCO.NCCO
C9H33N4O12P3
null
null
tris(2-aminoethan-1-ol); {[bis(phosphonomethyl)amino]methyl}phosphonic acid
null
null
null
InChI=1S/C24H23FN2O3/c1-2-21(28)19-13-20(27-10-4-3-5-22(27)29)18-12-16(14-26-23(18)24(19)30)11-15-6-8-17(25)9-7-15/h6-9,12-14,30H,2-5,10-11H2,1H3
BAGAEVNHVIEKGG-UHFFFAOYSA-N
CCC(=O)C1=C(O)C2=C(C=C(CC3=CC=C(F)C=C3)C=N2)C(=C1)N1CCCCC1=O
C24H23FN2O3
null
null
1-{3-[(4-fluorophenyl)methyl]-8-hydroxy-7-propanoylquinolin-5-yl}piperidin-2-one
null
null
null
InChI=1S/C34H31NO2P2.2CH2Cl.Pt/c1-37-34(36)33(27-28-17-7-2-8-18-28)35(38(29-19-9-3-10-20-29)30-21-11-4-12-22-30)39(31-23-13-5-14-24-31)32-25-15-6-16-26-32;2*1-2;/h2-26,33H,27H2,1H3;2*1H2;/q;2*-1;+2/t33-;;;/m0.../s1
BAGCCWYSOHTQID-DTRMLQRISA-N
COC(=O)[C@H](CC1=CC=CC=C1)N1[P](C2=CC=CC=C2)(C2=CC=CC=C2)[Pt++]([CH2-]Cl)([CH2-]Cl)[P]1(C1=CC=CC=C1)C1=CC=CC=C1 |wU:4.4,c:8,10,17,19,24,26,38,40,45,47,t:6,15,22,36,43,(11.31,7.54,;9.83,7.94,;8.74,6.85,;9.14,5.36,;7.25,7.25,;6.85,8.74,;7.94,9.83,;7.54,11.31,;8.63,12.4,;10.12,12,;10.52,10.52,;9.43,9.43,;6.16,6.16,;6.16,4...
C36H35Cl2NO2P2Pt
COC(=O)C(CC1=CC=CC=C1)N1[P](C2=CC=CC=C2)(C2=CC=CC=C2)[Pt++]([CH2-]Cl)([CH2-]Cl)[P]1(C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C12H20F8N2O2.2BrH/c13-9(14,7-23-5-1-3-21)11(17,18)12(19,20)10(15,16)8-24-6-2-4-22;;/h1-8,21-22H2;2*1H
BAGDGTSVCMBWAO-UHFFFAOYSA-N
NCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCN.Br.Br
C12H22Br2F8N2O2
null
null
3-{[6-(3-aminopropoxy)-2,2,3,3,4,4,5,5-octafluorohexyl]oxy}propan-1-amine dihydrobromide
null
null
null
InChI=1S/C26H32F3NS2/c1-5-6-7-8-18(2)15-20(4)32-26(30-24-12-10-21(27)17-23(24)29)13-14-31-25-16-19(3)9-11-22(25)28/h9-14,16-18,20H,5-8,15H2,1-4H3/b14-13+,30-26?
BAGINUMAHKGRPS-NMAZDXSJSA-N
CCCCCC(C)CC(C)SC(\C=C\SC1=C(F)C=CC(C)=C1)=NC1=C(F)C=C(F)C=C1
C26H32F3NS2
null
null
(2E)-N-(2,4-difluorophenyl)-3-[(2-fluoro-5-methylphenyl)sulfanyl]-1-[(4-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H26ClNO6S/c1-13-6-8-15(9-7-13)29-25(33)19-14(2)16(12-18(28)23(19)36(29,34)35)21(30)20-22(31)17-10-11-27(5,24(20)32)26(17,3)4/h6-9,12,17,31H,10-11H2,1-5H3
BAGMDZQLXIKQPV-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C(=O)C2=C(C)C(=CC(Cl)=C2[S]1(=O)=O)C(=O)C1=C(O)C2CCC(C)(C1=O)C2(C)C
C27H26ClNO6S
null
null
7-chloro-5-{2-hydroxy-5,8,8-trimethyl-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-methyl-2-(4-methylphenyl)-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
null
null
null
InChI=1S/C21H21N3O3/c1-27-17-12-10-15(11-13-17)22-20(25)19-21(26)24(16-7-3-2-4-8-16)18-9-5-6-14-23(18)19/h2-14,18-19,21,26H,1H3,(H,22,25)
BAGMGNLVDJKJLI-UHFFFAOYSA-N
COC1=CC=C(NC(=O)C2C(O)N(C3C=CC=CN23)C2=CC=CC=C2)C=C1
C21H21N3O3
null
null
2-hydroxy-N-(4-methoxyphenyl)-1-phenyl-1H,2H,3H,8aH-imidazo[1,2-a]pyridine-3-carboxamide
null
null
null
InChI=1S/C21H17BrClF3N6O2S/c1-11-7-16(31-10-27-18(19(31)35-3)21(24,25)26)14(23)8-17(11)34-9-12-13(22)5-4-6-15(12)32-20(33)30(2)28-29-32/h4-8,10H,9H2,1-3H3
BAGQXTPFIFPZKH-UHFFFAOYSA-N
CSC1=C(N=CN1C1=C(Cl)C=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C(C)=C1)C(F)(F)F
C21H17BrClF3N6O2S
null
null
1-[3-bromo-2-({5-chloro-2-methyl-4-[5-(methylsulfanyl)-4-(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/C20H11ClF7N5O3S/c1-32-18(34)33(31-30-32)14-4-2-3-13(22)10(14)7-35-15-6-12(21)9(5-11(15)19(23,24)25)17-29-16(8-37-17)36-20(26,27)28/h2-6,8H,7H2,1H3
BAGSHPXEUDBOEH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=NC(OC(F)(F)F)=CS3)C(Cl)=C2)C(F)(F)F)C(F)=CC=C1
C20H11ClF7N5O3S
null
null
1-[2-({5-chloro-4-[4-(trifluoromethoxy)-1,3-thiazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20ClN5O2/c1-13(16-10-14-6-3-4-7-15(14)11-16)22-28-12-17-18(21)8-5-9-19(17)26-20(27)25(2)23-24-26/h3-9,16H,10-12H2,1-2H3
BAGSRIBIWSRBRR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2CC3=CC=CC=C3C2)C(Cl)=CC=C1
C20H20ClN5O2
null
null
1-{3-chloro-2-[({[1-(2,3-dihydro-1H-inden-2-yl)ethylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H16O3/c1-9(8(11)12-2)5-3-7(10)4-6-9/h7,10H,3-6H2,1-2H3
BAGVQRARNBDKOA-UHFFFAOYSA-N
COC(=O)C1(C)CCC(O)CC1
C9H16O3
COC(=O)C1(C)CCC(O)CC1
methyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
methyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
null
{"tw":1,"jp":3,"wo":4,"cn":1,"ep":3,"ca":1,"us":7}
null
InChI=1S/C25H29N5O4/c1-17-4-2-3-5-22(17)34-20-8-6-18(7-9-20)10-11-25(26)12-13-30(24(25)32)21(23(31)29-33)14-19-15-27-16-28-19/h2-9,15-16,21,33H,10-14,26H2,1H3,(H,27,28)(H,29,31)/t21-,25?/m1/s1
BAGXYQGQKUZTMX-JGKWMGOWSA-N
CC1=C(OC2=CC=C(CCC3(N)CCN([C@H](CC4=CN=CN4)C(=O)NO)C3=O)C=C2)C=CC=C1
C25H29N5O4
CC1=C(OC2=CC=C(CCC3(N)CCN(C(CC4=CN=CN4)C(=O)NO)C3=O)C=C2)C=CC=C1
null
(2R)-2-(3-amino-3-{2-[4-(2-methylphenoxy)phenyl]ethyl}-2-oxopyrrolidin-1-yl)-N-hydroxy-3-(1H-imidazol-5-yl)propanamide
null
null
null
InChI=1S/C24H21ClF2NO2.ClH/c1-29-22-12-15-10-11-28(14-18-19(25)7-5-9-21(18)27)24(17(15)13-23(22)30-2)16-6-3-4-8-20(16)26;/h3-9,12-13H,10-11,14H2,1-2H3;1H/q+1;/p-1
BAHGJMNFWGAQBH-UHFFFAOYSA-M
[Cl-].COC1=C(OC)C=C2C(CC[N+](CC3=C(Cl)C=CC=C3F)=C2C2=C(F)C=CC=C2)=C1
C24H21Cl2F2NO2
COC1=C(C=C2C(=C1)CC[N+](=C2C3=CC=CC=C3F)CC4=C(C=CC=C4Cl)F)OC.[Cl-]
2-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;chloride
2-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium chloride
null
{"us":1}
null
InChI=1S/C17H28N2O5/c1-10(2)8-12(15(21)22)19-9-11-6-7-18(13(11)14(19)20)16(23)24-17(3,4)5/h10-13H,6-9H2,1-5H3,(H,21,22)
BAHHCTFBZFEYHQ-UHFFFAOYSA-N
CC(C)CC(N1CC2CCN(C2C1=O)C(=O)OC(C)(C)C)C(O)=O
C17H28N2O5
null
null
2-{1-[(tert-butoxy)carbonyl]-6-oxo-octahydropyrrolo[3,4-b]pyrrol-5-yl}-4-methylpentanoic acid
null
null
null
InChI=1S/C13H17BrO2S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1
BAHHPXUPMTYAPU-CHWSQXEVSA-N
CC1=CC=C(C=C1)[S](=O)(=O)[C@@H]1CCCC[C@H]1Br
C13H17BrO2S
null
null
1-{[(1R,2R)-2-bromocyclohexyl]sulfonyl}-4-methylbenzene
null
null
null
InChI=1S/C27H19ClN4/c28-24-17-9-7-13-21(24)19-29-32-26(20-11-3-1-4-12-20)31-25-18-10-8-16-23(25)27(32)30-22-14-5-2-6-15-22/h1-19H
BAHITBCWYZDXGM-UHFFFAOYSA-N
ClC1=C(C=NN2C(=NC3=CC=CC=C3)C3=CC=CC=C3N=C2C2=CC=CC=C2)C=CC=C1
C27H19ClN4
null
null
N-[(2-chlorophenyl)methylidene]-2-phenyl-4-(phenylimino)-3,4-dihydroquinazolin-3-amine
null
null
null
InChI=1S/C20H25N7O3/c1-20(2,3)11-26-15-8-14(23-10-13-9-21-6-7-22-13)25-27(15)19(30)16(18(26)29)17(28)24-12-4-5-12/h6-9,12,30H,4-5,10-11H2,1-3H3,(H,23,25)(H,24,28)
BAHIWVUBTJKBMG-UHFFFAOYSA-N
CC(C)(C)CN1C2=CC(NCC3=NC=CN=C3)=NN2C(O)=C(C(=O)NC2CC2)C1=O
C20H25N7O3
null
null
N-cyclopropyl-4-(2,2-dimethylpropyl)-7-hydroxy-5-oxo-2-{[(pyrazin-2-yl)methyl]amino}-4H,5H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C28H17F4NO5/c29-21-11-8-18(9-12-21)19-10-13-22(27(34)35)20(16-19)7-5-17-6-14-26(24(15-17)33(36)37)38-25-4-2-1-3-23(25)28(30,31)32/h1-16H,(H,34,35)/b7-5+
BAHJYBFMSMDEFP-FNORWQNLSA-N
C1=CC=C(C(=C1)C(F)(F)F)OC2=C(C=C(C=C2)/C=C/C3=C(C=CC(=C3)C4=CC=C(C=C4)F)C(=O)O)[N+](=O)[O-]
C28H17F4NO5
C1=CC=C(C(=C1)C(F)(F)F)OC2=C(C=C(C=C2)C=CC3=C(C=CC(=C3)C4=CC=C(C=C4)F)C(=O)O)[N+](=O)[O-]
4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-[2-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
4'-fluoro-3-[(E)-2-{3-nitro-4-[2-(trifluoromethyl)phenoxy]phenyl}ethenyl]-[1,1'-biphenyl]-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0000253","CHEMONTID:0004155","CHEMONTID:0000041","CHEMONTID:0002463","CHEMONTID:0004551","CHEMONTID:0002565","CHEMONTID:0000036","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:000363...
{"ca":2,"jp":2,"us":3}
null
InChI=1S/C12H14O6.C8H19N.Na/c1-3-18-7-4-5-8(9(6-7)17-2)10(11(13)14)12(15)16;1-6-9(7(2)3)8(4)5;/h4-6,10H,3H2,1-2H3,(H,13,14)(H,15,16);7-8H,6H2,1-5H3;
BAHLVTMYQRJYTC-UHFFFAOYSA-N
[Na].CCN(C(C)C)C(C)C.CCOC1=CC(OC)=C(C=C1)C(C(O)=O)C(O)=O
C20H33NNaO6
null
null
2-(4-ethoxy-2-methoxyphenyl)propanedioic acid ethylbis(propan-2-yl)amine sodium
null
null
null
InChI=1S/C8H6N2O6S/c1-17(14,15)9-5-3-2-4-6(10(12)13)7(5)16-8(9)11/h2-4H,1H3
BAHMVNWOCXGCCT-UHFFFAOYSA-N
C[S](=O)(=O)N1C(=O)OC2=C(C=CC=C12)[N](=O)=O
C8H6N2O6S
null
null
3-methanesulfonyl-7-nitro-2,3-dihydro-1,3-benzoxazol-2-one
null
null
null
InChI=1S/C14H12ClFN2O3/c1-20-6-5-11(19)13-10(15)3-2-4-12(13)21-14-17-7-9(16)8-18-14/h2-4,7-8H,5-6H2,1H3
BAHSXYSGDADVPI-UHFFFAOYSA-N
COCCC(=O)C1=C(OC2=NC=C(F)C=N2)C=CC=C1Cl
C14H12ClFN2O3
null
null
1-{2-chloro-6-[(5-fluoropyrimidin-2-yl)oxy]phenyl}-3-methoxypropan-1-one
null
null
null
InChI=1S/C56H105N25O12S/c1-28(2)25-36(48(89)76-33(15-10-22-69-53(61)62)45(86)74-34(16-11-23-70-54(63)64)46(87)78-37(50(91)92)26-29(3)4)77-49(90)41(30(5)82)80-47(88)35(17-12-24-71-55(65)66)75-44(85)32(14-9-21-68-52(59)60)73-43(84)31(13-8-20-67-51(57)58)72-40(83)19-7-6-18-39-42-38(27-94-39)79-56(93)81-42/h28-39,41-42,82H...
BAHTWERIBHKWHL-GUTXYKOQSA-N
[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O)[C@@]1([H])NC(=O)N2
C56H105N25O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamid...
null
null
null
InChI=1S/C18H13Cl2F4N5O/c19-15-6-11(7-16(28-15)29(9-21)10-22)14-4-5-25-17(27-14)26-12-2-1-3-13(8-12)30-18(20,23)24/h1-8H,9-10H2,(H,25,26,27)
BAHUCQXXFOQTTB-UHFFFAOYSA-N
FCN(CF)C1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C18H13Cl2F4N5O
null
null
4-{2-[bis(fluoromethyl)amino]-6-chloropyridin-4-yl}-N-[3-(chlorodifluoromethoxy)phenyl]pyrimidin-2-amine
null
null
null
InChI=1S/C18H14ClF6N5OS/c1-8-7-12(30-16(18(23,24)25)28-15(29-30)17(20,21)22)9(2)27-11(8)3-5-26-14(31)13-10(19)4-6-32-13/h4,6-7H,3,5H2,1-2H3,(H,26,31)
BAHVMOBGQYAVHT-UHFFFAOYSA-N
CC1=CC(N2N=C(N=C2C(F)(F)F)C(F)(F)F)=C(C)N=C1CCNC(=O)C1=C(Cl)C=CS1
C18H14ClF6N5OS
null
null
N-(2-{5-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-3,6-dimethylpyridin-2-yl}ethyl)-3-chlorothiophene-2-carboxamide
null
null
null
InChI=1S/C50H32N2O2/c1-5-17-33(18-6-1)49-51-46-44(32-41-39-26-14-16-28-45(39)53-47(41)48(46)54-49)52(36-23-11-4-12-24-36)37-29-30-43-40(31-37)38-25-13-15-27-42(38)50(43,34-19-7-2-8-20-34)35-21-9-3-10-22-35/h1-32H
BAHWSMMRBGKPTJ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(N(C3=CC=CC=C3)C3=CC=C4C(=C3)C3=CC=CC=C3C4(C3=CC=CC=C3)C3=CC=CC=C3)=C3N=C(OC3=C12)C1=CC=CC=C1
C50H32N2O2
null
null
N-(9,9-diphenyl-9H-fluoren-3-yl)-N,4-diphenyl-3,16-dioxa-5-azatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1,4,6,8,10,12,14-heptaen-7-amine
null
null
null
InChI=1S/C52H34N2OS/c1-4-14-35(15-5-1)36-26-28-39(29-27-36)53(37-16-6-2-7-17-37)40-20-12-21-41(34-40)54(38-18-8-3-9-19-38)47-23-13-24-48-50(47)46-33-32-45-43(51(46)55-48)30-31-44-42-22-10-11-25-49(42)56-52(44)45/h1-34H
BAHWTGXSOXIEJR-UHFFFAOYSA-N
O1C2=CC=CC(N(C3=CC=CC=C3)C3=CC(=CC=C3)N(C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=CC=C3)=C2C2=C1C1=CC=C3C(SC4=CC=CC=C34)=C1C=C2
C52H34N2OS
O1C2=CC=CC(N(C3=CC=CC=C3)C3=CC(=CC=C3)N(C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=CC=C3)=C2C2=C1C1=CC=C3C(SC4=CC=CC=C34)=C1C=C2
null
N1-{[1,1'-biphenyl]-4-yl}-N3-{3-oxa-15-thiahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁴,²².0¹⁶,²¹]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-8-yl}-N1,N3-diphenylbenzene-1,3-diamine
null
null
null
InChI=1S/C30H31F9N2O4/c1-15(2)44-26(42)40(14-17-9-20(29(34,35)36)11-21(10-17)30(37,38)39)25-13-24(18-5-6-18)41(27(43)45-16(3)4)23-8-7-19(12-22(23)25)28(31,32)33/h7-12,15-16,18,24-25H,5-6,13-14H2,1-4H3/t24-,25-/m0/s1
BAHWULARIACJFG-ISIPKWIHSA-N
CC(C)OC(=O)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)C)C2=CC=C(C=C12)C(F)(F)F
C30H31F9N2O4
CC(C)OC(=O)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CC(C2CC2)N(C(=O)OC(C)C)C2=CC=C(C=C12)C(F)(F)F
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-propan-2-yloxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
propan-2-yl (2S,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}[(propan-2-yloxy)carbonyl]amino)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001715","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":2,"us":4}
null
InChI=1S/C23H25NO4/c1-12-7-16(15-6-5-14(3)24-10-15)8-13(2)19(12)20-21(25)18-9-17(11-27-4)23(28-18)22(20)26/h5-8,10,17-18,23,26H,9,11H2,1-4H3
BAHYYOWNAAUUPT-UHFFFAOYSA-N
COCC1CC2OC1C(O)=C(C2=O)C1=C(C)C=C(C=C1C)C1=CN=C(C)C=C1
C23H25NO4
null
null
3-[2,6-dimethyl-4-(6-methylpyridin-3-yl)phenyl]-4-hydroxy-6-(methoxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C24H17BrClNO2S/c25-18-13-11-16(12-14-18)20-15-23(30-19-9-5-2-6-10-19)22(28)29-24(20,21(26)27-23)17-7-3-1-4-8-17/h1-14,20H,15H2/t20-,23-,24+/m1/s1
BAIHLHSDEHNHCD-NGMLQVPGSA-N
ClC1=N[C@]2(C[C@H](C3=CC=C(Br)C=C3)[C@@]1(OC2=O)C1=CC=CC=C1)SC1=CC=CC=C1
C24H17BrClNO2S
ClC1=NC2(CC(C3=CC=C(Br)C=C3)C1(OC2=O)C1=CC=CC=C1)SC1=CC=CC=C1
null
(1R,4R,7R)-7-(4-bromophenyl)-6-chloro-1-phenyl-4-(phenylsulfanyl)-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
null
null
null
InChI=1S/C24H19Cl2F3N4O3/c1-3-12-7-18(26)22(36-12)14-8-17(25)21(9-19(14)27)35-11-15-13(16-10-24(16,28)29)5-4-6-20(15)33-23(34)32(2)30-31-33/h4-9,16H,3,10-11H2,1-2H3
BAJBBLYASNHDPF-UHFFFAOYSA-N
CCC1=CC(Cl)=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1F
C24H19Cl2F3N4O3
null
null
1-(2-{[2-chloro-4-(3-chloro-5-ethylfuran-2-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/C17H30O3Si/c1-5-20-17(19)15-16(11-7-6-9-13-18)12-8-10-14-21(2,3)4/h15,18H,5-9,11-13H2,1-4H3/b16-15+
BAJBCEWMOVVRSX-FOCLMDBBSA-N
CCOC(=O)\C=C(/CCCCCO)CCC#C[Si](C)(C)C
C17H30O3Si
null
null
ethyl (2E)-8-hydroxy-3-[4-(trimethylsilyl)but-3-yn-1-yl]oct-2-enoate
null
null
null
InChI=1S/C25H16N2O2/c1-2-17-12-14-20(24(28)19-9-4-3-5-10-19)23(16-17)27-25(29)22-15-13-18-8-6-7-11-21(18)26-22/h1,3-16H,(H,27,29)
BAJDGVPOGQZWCD-UHFFFAOYSA-N
O=C(NC1=C(C=CC(=C1)C#C)C(=O)C1=CC=CC=C1)C1=NC2=C(C=CC=C2)C=C1
C25H16N2O2
C#CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)C3=NC4=CC=CC=C4C=C3
N-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
N-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
null
null
null
InChI=1S/C15H19N3O2/c1-2-20-14(19)8-5-9-17-15-11-6-3-4-7-13(11)18-10-12(15)16/h3-4,6-7,10H,2,5,8-9,16H2,1H3,(H,17,18)
BAJFGOBJUSMHBG-UHFFFAOYSA-N
CCOC(=O)CCCNC1=C(C=NC2=CC=CC=C21)N
C15H19N3O2
CCOC(=O)CCCNC1=C(C=NC2=CC=CC=C21)N
ethyl 4-[(3-aminoquinolin-4-yl)amino]butanoate
ethyl 4-[(3-aminoquinolin-4-yl)amino]butanoate
{"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0002458","CHEMONTID:0000324","CHEMONTID:0000283","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001880","...
{"ca":4,"ep":6,"in":1,"jp":5,"sg":1,"tw":1,"us":9,"wo":6}
null
InChI=1S/C22H19F2N7O3S/c1-12-5-4-6-15(27-12)13-7-8-17-29-18(21(31(17)11-13)35(32,33)25-2)20-28-16-9-14(34-22(23)24)10-26-19(16)30(20)3/h4-11,22,25H,1-3H3
BAJFSINGRVRIGH-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=CC(C)=N1)C1=NC2=CC(OC(F)F)=CN=C2N1C
C22H19F2N7O3S
null
null
2-[6-(difluoromethoxy)-3-methyl-3H-imidazo[4,5-b]pyridin-2-yl]-N-methyl-6-(6-methylpyridin-2-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C13H9F12NO2/c14-10(15,16)8(27,11(17,18)19)4-6-2-1-3-7(26-6)5-9(28,12(20,21)22)13(23,24)25/h1-3,27-28H,4-5H2
BAJGTLBVCISFAQ-UHFFFAOYSA-N
OC(CC1=CC=CC(CC(O)(C(F)(F)F)C(F)(F)F)=N1)(C(F)(F)F)C(F)(F)F
C13H9F12NO2
null
null
1,1,1,3,3,3-hexafluoro-2-({6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyridin-2-yl}methyl)propan-2-ol
null
null
null
InChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2/b10-9+/t15-,16-/m1/s1
BAJICORABIZDNM-UETGSQEOSA-N
O[C@@H](C[C@H]1CC=CC(=O)O1)CC(=O)\C=C\C1=CC=CC=C1
C17H18O4
OC(CC1CC=CC(=O)O1)CC(=O)C=CC1=CC=CC=C1
(2R)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
(6R)-6-[(2S,5E)-2-hydroxy-4-oxo-6-phenylhex-5-en-1-yl]-5,6-dihydro-2H-pyran-2-one
{"alternativeParents":["CHEMONTID:0001334","CHEMONTID:0000037","CHEMONTID:0003673","CHEMONTID:0001211","CHEMONTID:0002913","CHEMONTID:0001363","CHEMONTID:0003626","CHEMONTID:0000275","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000012...
null
null
InChI=1S/C13H10ClNO3S/c1-7-3-2-4-8(14)11(7)15-12(19)10-9(16)5-6-18-13(10)17/h2-6,16H,1H3,(H,15,19)
BAJJBNIDTVQKSC-UHFFFAOYSA-N
CC1=C(NC(=S)C2=C(O)C=COC2=O)C(Cl)=CC=C1
C13H10ClNO3S
null
null
N-(2-chloro-6-methylphenyl)-4-hydroxy-2-oxo-2H-pyran-3-carbothioamide
null
null
null
InChI=1S/C24H16BrCl3FNO2/c25-20-11-15(4-8-23(20)29)19(13-30)18(16-3-7-21(27)22(28)12-16)9-10-32-24(31)14-1-5-17(26)6-2-14/h1-8,11-12,18-19H,9-10H2/t18-,19-/m0/s1
BAJNTQKINRNQEN-PVIFGLDDSA-N
FC1=C(Br)C=C(C=C1)[C@H](C#N)[C@@H](CCOC(=O)C1=CC=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1
C24H16BrCl3FNO2
null
null
(3R,4R)-4-(3-bromo-4-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)butyl 4-chlorobenzoate
null
null
null
InChI=1S/C33H27F3N6O3S2/c1-19-14-28(33(34,35)36)38-42(19)17-29(43)40-12-10-20(11-13-40)30-37-26(18-47-30)25-15-27(45-39-25)22-7-3-2-6-21(22)16-41-31(44)23-8-4-5-9-24(23)32(41)46/h2-9,14-15,18,20H,10-13,16-17H2,1H3
BAJOOLAYAMJLBD-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(=C1)C1=C(CN2C(=O)C3=CC=CC=C3C2=S)C=CC=C1)C(F)(F)F
C33H27F3N6O3S2
null
null
2-[(2-{3-[2-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-1,2-oxazol-5-yl}phenyl)methyl]-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/2C28H27N2.C16H10N3.Ir/c2*1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16;/h2*7-12,14-16H,1-6H3;1-10H;/q3*-1;+3
BAJQFYFHTFVHMJ-UHFFFAOYSA-N
C1(C)=CC(C2=C3[N]([Ir+3]456([C-]7=C(C)C=C(C)C=C37)[C-]3=C(C)C=C(C)C=C3C3=C(C7=CC(C)=CC(C)=C7)N=C(C7=C(C)C=CC=C7C)C=[N]43)=CC(C3=C(C)C=CC=C3C)=N2)=CC(C)=C1.C=12C(=[N]5C(=CC=1)C1=NC3=CC=CC=C3[N-]61)C=CC=C2
C72H64IrN7
null
null
null
null
null
null
InChI=1S/C17H13BrIN7O2/c1-24-17(27)26(23-22-24)15-4-2-3-14(19)13(15)10-28-12-7-5-11(6-8-12)25-16(18)9-20-21-25/h2-9H,10H2,1H3
BAJRVXUTIOFSQR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)N2N=NC=C2Br)C(I)=CC=C1
C17H13BrIN7O2
null
null
1-(2-{[4-(5-bromo-1H-1,2,3-triazol-1-yl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H18Br2ClF3N2O3/c1-12(11-33)31-22(34)17-7-6-16(14-4-2-3-5-15(14)17)20-10-23(35-32-20,24(28,29)30)13-8-18(25)21(27)19(26)9-13/h2-9,12,33H,10-11H2,1H3,(H,31,34)
BAJSWMGHBWQNMH-UHFFFAOYSA-N
CC(CO)NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Br)=C(Cl)C(Br)=C2)C(F)(F)F)C2=C1C=CC=C2
C24H18Br2ClF3N2O3
null
null
4-[5-(3,5-dibromo-4-chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-hydroxypropan-2-yl)naphthalene-1-carboxamide
null
null
null
InChI=1S/C27H34N4O11S3/c1-27(2)23(9-10-28-20-7-4-3-5-8-20)31(13-6-14-43(34,35)36)22-18-19(25(32)29-11-15-44(37,38)39)17-21(24(22)27)26(33)30-12-16-45(40,41)42/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,29,32)(H,30,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
BAJYHJBSSCAHFG-UHFFFAOYSA-N
CC1(C)C(=CC=NC2=CC=CC=C2)N(CCC[S](O)(=O)=O)C2=CC(=CC(C(=O)NCC[S](O)(=O)=O)=C12)C(=O)NCC[S](O)(=O)=O
C27H34N4O11S3
null
null
3-{3,3-dimethyl-2-[2-(phenylimino)ethylidene]-4,6-bis[(2-sulfoethyl)carbamoyl]-2,3-dihydro-1H-indol-1-yl}propane-1-sulfonic acid
null
null
null
InChI=1S/C25H19F4N11O/c1-31-11-18-32-7-8-38(18)14-5-6-17(16(26)10-14)39-12-33-19-20(23(39)41)40(37-21(19)25(27,28)29)15-4-2-3-13(9-15)22-34-24(30)36-35-22/h2-10,12,31H,11H2,1H3,(H3,30,34,35,36)
BAJZAHHPFXTDBM-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC(F)=C(C=C1)N1C=NC2=C(N(N=C2C(F)(F)F)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
C25H19F4N11O
CNCC1=NC=CN1C1=CC(F)=C(C=C1)N1C=NC2=C(N(N=C2C(F)(F)F)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(2-fluoro-4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)-3-(trifluoromethyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C45H78BO3Si.Li/c1-31(2)19-18-20-32(3)36-23-24-37-35-30-40(46(33-21-16-15-17-22-33)48-42(7,8)43(9,10)49-46)39-29-34(47-50(13,14)41(4,5)6)25-27-45(39,12)38(35)26-28-44(36,37)11;/h15-17,21-22,31-32,34-40H,18-20,23-30H2,1-14H3;/q-1;+1
BAKACLAYLIVJJC-UHFFFAOYSA-N
[Li+].CC(C)CCCC(C)C1CCC2C3C[CH-](C4CC(CCC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C)[B+3]1([O-]C(C)(C)C(C)(C)[O-]1)[C-]1=CC=CC=C1
C45H78BLiO3Si
[Li+].CC(C)CCCC(C)C1CCC2C3C[CH-](C4CC(CCC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C)[B+3]1([O-]C(C)(C)C(C)(C)[O-]1)[C-]1=CC=CC=C1
null
lithium(1+) 2-(benzen-1-uid-1-yl)-2-{7-[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-5-uid-5-yl}-4,4,5,5-tetramethyl-1λ³,3λ³,2λ⁷-dioxaborolane-2,2,2-tris(ylium)-1,3-diide
null
null
null
InChI=1S/C16H9Cl2F3N4O/c17-9-1-2-12(23-7-9)25-13(26)6-10(18)15(24-25)14(19)8-3-4-22-11(5-8)16(20)21/h1-7,14,16H
BAKDCVVTOZKDME-UHFFFAOYSA-N
FC(F)C1=CC(=CC=N1)C(F)C1=NN(C(=O)C=C1Cl)C1=CC=C(Cl)C=N1
C16H9Cl2F3N4O
null
null
5-chloro-2-(5-chloropyridin-2-yl)-6-{[2-(difluoromethyl)pyridin-4-yl](fluoro)methyl}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C20H20O4S3/c1-12-10-16(13-4-6-14(7-5-13)26(2)23)25-18(12)17-15(21)11-27(24)20(19(17)22)8-3-9-20/h4-7,10,22H,3,8-9,11H2,1-2H3
BAKDMSWFFXXCFV-UHFFFAOYSA-N
CC1=C(SC(=C1)C1=CC=C(C=C1)[S](C)=O)C1=C(O)C2(CCC2)[S](=O)CC1=O
C20H20O4S3
null
null
9-hydroxy-8-[5-(4-methanesulfinylphenyl)-3-methylthiophen-2-yl]-5λ⁴-thiaspiro[3.5]non-8-ene-5,7-dione
null
null
null
InChI=1S/C32H33N5O5/c1-5-33-19-27(38)34-24-12-9-20(10-13-24)28-30-29(37(15-16-41-4)32(40)35-28)25-18-22(11-14-26(25)42-30)21-7-6-8-23(17-21)31(39)36(2)3/h6-14,17-18,33H,5,15-16,19H2,1-4H3,(H,34,38)
BAKFSYMWYWDBNC-UHFFFAOYSA-N
CCNCC(=O)NC1=CC=C(C=C1)C1=NC(=O)N(CCOC)C2=C1OC1=CC=C(C=C21)C1=CC(=CC=C1)C(=O)N(C)C
C32H33N5O5
null
null
3-(6-{4-[2-(ethylamino)acetamido]phenyl}-3-(2-methoxyethyl)-4-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaen-12-yl)-N,N-dimethylbenzamide
null
null
null
InChI=1S/C23H17/c1-17-8-2-3-9-18(17)14-21-12-6-7-13-22-15-19-10-4-5-11-20(19)16-23(21)22/h2-16H,1H2/q-3
BAKJLXFLUINNJN-UHFFFAOYSA-N
[CH2-]C1=C([CH-]C2=CC=CC=C3C=C4[CH-]C=CC=C4C=C23)C=CC=C1
C23H17
null
null
{1H-cyclohepta[b]naphthalen-1-id-6-yl}(2-methanidylphenyl)methanide
null
null
null
InChI=1S/C19H19F3N4O/c1-23-18(27)16-6-7-17(25-24-16)26-10-8-13(9-11-26)12-14-4-2-3-5-15(14)19(20,21)22/h2-7,12H,8-11H2,1H3,(H,23,27)
BAKLCJDHPBKWMF-UHFFFAOYSA-N
CNC(=O)C1=CC=C(N=N1)N1CCC(CC1)=CC1=C(C=CC=C1)C(F)(F)F
C19H19F3N4O
CNC(=O)C1=NN=C(C=C1)N2CCC(=CC3=CC=CC=C3C(F)(F)F)CC2
N-methyl-6-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]pyridazine-3-carboxamide
N-methyl-6-(4-{[2-(trifluoromethyl)phenyl]methylidene}piperidin-1-yl)pyridazine-3-carboxamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0004817","CHEMONTID:0001924","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","...
{"wo":2}
null
InChI=1S/C15H14O.H2O2/c1-11-5-3-7-13(9-11)15(16)14-8-4-6-12(2)10-14;1-2/h3-10H,1-2H3;1-2H
BAKMGQONBZKCLO-UHFFFAOYSA-N
OO.CC1=CC=CC(=C1)C(=O)C1=CC(C)=CC=C1
C15H16O3
null
null
bis(3-methylphenyl)methanone; peroxol
null
null
null
InChI=1S/C19H23ClN2O.ClH/c1-22(2)13-12-18(16-8-10-17(20)11-9-16)21-19(23)14-15-6-4-3-5-7-15;/h3-11,18H,12-14H2,1-2H3,(H,21,23);1H
BAKNUSQZMVPHKM-UHFFFAOYSA-N
Cl.CN(C)CCC(NC(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C19H24Cl2N2O
CN(C)CCC(C1=CC=C(C=C1)Cl)NC(=O)CC2=CC=CC=C2.Cl
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-phenylacetamide;hydrochloride
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-phenylacetamide hydrochloride
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002363","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1,"wo":2}
null
InChI=1S/C14H19ClF3N3O3S/c1-4-19-11(22)14(15,25(23,24)9-7-13(16,17)18)12(2,3)10-6-5-8-20-21-10/h5-6,8H,4,7,9H2,1-3H3,(H,19,22)
BAKOFHFGQGKPAM-UHFFFAOYSA-N
CCNC(=O)C(Cl)(C(C)(C)C1=CC=CN=N1)[S](=O)(=O)CCC(F)(F)F
C14H19ClF3N3O3S
null
null
2-chloro-N-ethyl-3-methyl-3-(pyridazin-3-yl)-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C20H21N3S/c1-13-7-4-9-15(21-13)19-22-17(16-10-6-12-24-16)14-8-5-11-20(2,3)18(14)23-19/h4,6-7,9-10,12H,5,8,11H2,1-3H3
BAKQFCJZODTKBY-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1=NC(C2=CC=CS2)=C2CCCC(C)(C)C2=N1
C20H21N3S
null
null
8,8-dimethyl-2-(6-methylpyridin-2-yl)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C19H13F12N3O5S2/c1-2-40(36,37)11-4-3-9(15(20,21)22)7-10(11)33-6-5-12-32-13(8-34(12)14(33)35)41(38,39)19(30,31)17(25,26)16(23,24)18(27,28)29/h3-4,7-8H,2,5-6H2,1H3
BAKSOZUTBPFXSI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)N1CCC2=NC(=CN2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C19H13F12N3O5S2
null
null
6-[2-(ethanesulfonyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C15H22N2O2/c1-3-12-19-15-6-4-14(5-7-15)17-10-8-16(9-11-17)13(2)18/h4-7H,3,8-12H2,1-2H3
BAKUIWWNABQUAV-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)N1CCN(CC1)C(C)=O
C15H22N2O2
null
null
1-[4-(4-propoxyphenyl)piperazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C11H7ClO/c12-11-3-1-2-9-6-8(7-13)4-5-10(9)11/h1-7H
BAKYNHINCCCWBG-UHFFFAOYSA-N
C1=CC2=C(C=CC(=C2)C=O)C(=C1)Cl
C11H7ClO
C1=CC2=C(C=CC(=C2)C=O)C(=C1)Cl
5-chloronaphthalene-2-carbaldehyde
5-chloronaphthalene-2-carbaldehyde
{"alternativeParents":["CHEMONTID:0003213","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004794","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0004794","substituents":["Chl...
{"gb":1,"jp":6,"us":3}
null
InChI=1S/C32H31F3N2O3S/c1-2-3-4-8-14-26-36-19-25(31(40)37(26)23-11-9-10-22(18-23)32(33,34)35)29(39)27-28(38)20-15-16-21(17-20)30(27)41-24-12-6-5-7-13-24/h5-7,9-13,18-21H,2-4,8,14-17H2,1H3
BAKYNHPMPKZOHS-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC(=CC=C1)C(F)(F)F
C32H31F3N2O3S
null
null
2-hexyl-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H16F3N7O4S/c1-3-34(31,32)14-8-12(29-10-23-9-25-29)4-5-13(14)27-11-24-17(16(33-2)18(27)30)28-7-6-15(26-28)19(20,21)22/h4-11H,3H2,1-2H3
BAKZPQWVFZRADX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)N1C=NC=N1)N1C=NC(N2C=CC(=N2)C(F)(F)F)=C(OC)C1=O
C19H16F3N7O4S
null
null
3-[2-(ethanesulfonyl)-4-(1H-1,2,4-triazol-1-yl)phenyl]-5-methoxy-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(27)25-12-16(13-25)20(26)24-19-11-17(9-10-18(19)23)28-14-15-7-5-4-6-8-15/h4-11,16H,12-14H2,1-3H3,(H,24,26)
BALAUCFZBZOOJL-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC(C1)C(=O)NC1=CC(OCC2=CC=CC=C2)=CC=C1Br
C22H25BrN2O4
CC(C)(C)OC(=O)N1CC(C1)C(=O)NC2=C(C=CC(=C2)OCC3=CC=CC=C3)Br
tert-butyl 3-[(2-bromo-5-phenylmethoxyphenyl)carbamoyl]azetidine-1-carboxylate
tert-butyl 3-{[5-(benzyloxy)-2-bromophenyl]carbamoyl}azetidine-1-carboxylate
null
null
null
InChI=1S/C21H20BrClN2O4S/c1-6-12-11-21(3,4)17-13(9-8-10-14(17)22)15(12)16-18(29-30(5,27)28)19(23)24-25(7-2)20(16)26/h1,8-10H,7,11H2,2-5H3
BALCJOVFPKYFDO-UHFFFAOYSA-N
CCN1N=C(Cl)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CC(C)(C)C2=C(Br)C=CC=C12)C#C
C21H20BrClN2O4S
null
null
5-(5-bromo-2-ethynyl-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C13H16O5/c1-3-18-12(14)8-11(13(15)16)9-4-6-10(17-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,15,16)
BALDZTJRCRYWAE-UHFFFAOYSA-N
CCOC(=O)CC(C(O)=O)C1=CC=C(OC)C=C1
C13H16O5
null
null
4-ethoxy-2-(4-methoxyphenyl)-4-oxobutanoic acid
null
null
null
InChI=1S/C21H24N6O5S/c1-5-26-17(32-13-21(2,3)12-22)9-7-15(19(26)28)18-20(33(23,29)30)27-11-14(10-24-31-4)6-8-16(27)25-18/h6-11H,5,13H2,1-4H3,(H2,23,29,30)
BALGZUFJVLREIH-UHFFFAOYSA-N
CCN1C(OCC(C)(C)C#N)=CC=C(C2=C(N3C=C(C=NOC)C=CC3=N2)[S](N)(=O)=O)C1=O
C21H24N6O5S
null
null
2-[6-(2-cyano-2,2-dimethylethoxy)-1-ethyl-2-oxo-1,2-dihydropyridin-3-yl]-6-[(methoxyimino)methyl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C8H16NO.HI/c1-6(2)8-5-10-7(3)9(8)4;/h6,8H,5H2,1-4H3;1H/q+1;/p-1/t8-;/m1./s1
BALMGTIZHNNUOK-DDWIOCJRSA-M
CC1=[N+]([C@H](CO1)C(C)C)C.[I-]
C8H16INO
CC1=[N+](C(CO1)C(C)C)C.[I-]
(4S)-2,3-dimethyl-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium;iodide
(4S)-2,3-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium iodide
null
null
null
InChI=1S/C10H10O5/c1-5(11)14-7-4-2-3-6-8(7)10(13)15-9(6)12/h2,4,6-8H,3H2,1H3/t6-,7?,8-/m0/s1
BALNPNXUDOUFRL-ALVKDBIISA-N
[H][C@]12CC=CC(OC(C)=O)[C@@]1([H])C(=O)OC2=O
C10H10O5
[H]C12CC=CC(OC(C)=O)C1([H])C(=O)OC2=O
null
(3aS,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl acetate
null
null
null
InChI=1S/C20H18F2N8O2/c1-12-18(24-25-19(23-12)28(2)17-9-5-4-7-15(17)22)32-11-13-14(21)8-6-10-16(13)30-20(31)29(3)26-27-30/h4-10H,11H2,1-3H3
BALQQFBHXFNGIF-UHFFFAOYSA-N
CN(C1=NN=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(C)=N1)C1=C(F)C=CC=C1
C20H18F2N8O2
null
null
1-{3-fluoro-2-[({3-[(2-fluorophenyl)(methyl)amino]-5-methyl-1,2,4-triazin-6-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H36O18/c1-8-20(35)43-21-18(9-28)42-26(24(40-16(6)33)23(21)39-15(5)32)45-27(11-37-13(3)30)25(41-17(7)34)22(38-14(4)31)19(44-27)10-36-12(2)29/h8,18-19,21-26,28H,1,9-11H2,2-7H3/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1
BALRXSQGOWUXRH-OMCMIWCBSA-N
CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)C=C)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C27H36O18
CC(=O)OCC1OC(COC(C)=O)(OC2OC(CO)C(OC(=O)C=C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
null
(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(acetyloxy)-2,5-bis[(acetyloxy)methyl]oxolan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl prop-2-enoate
null
null
null
InChI=1S/C24H29NOS2/c1-17-8-10-20(11-9-17)25-24(28-23-7-5-6-18(23)2)14-15-27-22-13-12-21(26-4)16-19(22)3/h8-16,18,23H,5-7H2,1-4H3/b15-14+,25-24?
BALUKYSSDQQABB-OZKVFTRCSA-N
COC1=CC(C)=C(S\C=C\C(SC2CCCC2C)=NC2=CC=C(C)C=C2)C=C1
C24H29NOS2
null
null
(2E)-3-[(4-methoxy-2-methylphenyl)sulfanyl]-1-[(2-methylcyclopentyl)sulfanyl]-N-(4-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C23H21ClF3N3O3S/c1-5-30-20(31)17(18(19(24)29-30)33-21(32)22(2,3)4)16-14-10-12(11-28)6-7-13(14)8-9-15(16)34-23(25,26)27/h6-7,10H,5,8-9H2,1-4H3
BALXVQQHVKEAOY-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CCC2=CC=C(C=C12)C#N)SC(F)(F)F
C23H21ClF3N3O3S
null
null
3-chloro-5-{7-cyano-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C18H25F3N2O/c1-6-12-7-16(24-10-13-9-17(13,2)3)14(18(19,20)21)8-15(12)22-11-23(4)5/h7-8,11,13H,6,9-10H2,1-5H3
BALXVYZFCVYNTL-UHFFFAOYSA-N
CCC1=CC(OCC2CC2(C)C)=C(C=C1N=CN(C)C)C(F)(F)F
C18H25F3N2O
null
null
N'-{4-[(2,2-dimethylcyclopropyl)methoxy]-2-ethyl-5-(trifluoromethyl)phenyl}-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C18H9ClF12N4O3S/c1-2-39(37,38)12-11(33-13-32-4-7(5-35(12)13)15(22,23)24)34-6-9(19)8(3-10(34)36)14(20,21)16(25,26)17(27,28)18(29,30)31/h3-6H,2H2,1H3
BALYYVMZKWXXGP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N1C=C(Cl)C(=CC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C18H9ClF12N4O3S
null
null
5-chloro-1-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C28H35NO9S/c1-19-5-8-22(9-6-19)39(31,32)29-17-21(18-36-26(30)35-4)28(20-7-10-23(33-2)24(15-20)34-3)12-11-27(16-25(28)29)37-13-14-38-27/h5-10,15,21,25H,11-14,16-18H2,1-4H3/t21-,25+,28-/m1/s1
BAMDBVWTGZSXSP-AHCMPFEKSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]([C@]3([C@@H]2CC4(CC3)OCCO4)C5=CC(=C(C=C5)OC)OC)COC(=O)OC
C28H35NO9S
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C3(C2CC4(CC3)OCCO4)C5=CC(=C(C=C5)OC)OC)COC(=O)OC
[(3'R,3'aS,7'aS)-3'a-(3,4-dimethoxyphenyl)-1'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindole]-3'-yl]methyl methyl carbonate
[(3'R,3'aS,7'aS)-3'a-(3,4-dimethoxyphenyl)-1'-(4-methylbenzenesulfonyl)-octahydrospiro[1,3-dioxolane-2,6'-indol]-3'-yl]methyl methyl carbonate
{"alternativeParents":["CHEMONTID:0002336","CHEMONTID:0000031","CHEMONTID:0004111","CHEMONTID:0004233","CHEMONTID:0000211","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004472","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0001611","CHEMONTID:0000090","CHEMONTID:0001316","CHEMONTID:0001157","CHEMONTID:000413...
null
null
InChI=1S/C23H22N6O2S2/c1-15-6-5-7-19(29-23(30)28(2)26-27-29)18(15)14-32-22(33-21-8-3-4-11-24-21)25-20-12-17(13-31-20)16-9-10-16/h3-8,11-13,16H,9-10,14H2,1-2H3
BAMFPEMZAPPIQX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SC2=CC=CC=N2)=NC2=CC(=CO2)C2CC2)C(C)=CC=C1
C23H22N6O2S2
null
null
1-{2-[({[(4-cyclopropylfuran-2-yl)imino](pyridin-2-ylsulfanyl)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16F3N7O4S/c1-9-5-4-6-12(27-17(28)26(2)24-25-27)10(9)8-32-16(29-3)23-22-14(30-15(19)20)13-11(18)7-21-31-13/h4-7,15H,8H2,1-3H3
BAMGTZUAGHLGDS-UHFFFAOYSA-N
COC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=C(F)C=NO1
C17H16F3N7O4S
COC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=C(F)C=NO1
null
difluoromethyl 4-fluoro-N-[methoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-1,2-oxazole-5-carbohydrazonate
null
null
null
InChI=1S/C13H14N2O2/c1-7-3-4-10-8(5-7)11-9(6-15(10)2)12(16)14-13(11)17/h3-5,9,11H,6H2,1-2H3,(H,14,16,17)/t9-,11+/m0/s1
BAMMJLYACLGALC-UMFDPSGLSA-N
[H][C@]12CN(C)C3=CC=C(C)C=C3[C@@]1([H])C(=O)NC2=O
C13H14N2O2
null
null
(3aR,9bS)-5,8-dimethyl-1H,2H,3H,3aH,4H,5H,9bH-pyrrolo[3,4-c]quinoline-1,3-dione
null
null
null
InChI=1S/C22H25FN2O6/c1-22(2,3)31-21(29)25(18-16(19(26)27)10-7-11-17(18)23)13-12-24-20(28)30-14-15-8-5-4-6-9-15/h4-11H,12-14H2,1-3H3,(H,24,28)(H,26,27)
BAMNZHNWZCBKJL-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CCNC(=O)OCC1=CC=CC=C1)C1=C(C=CC=C1F)C(O)=O
C22H25FN2O6
CC(C)(C)OC(=O)N(CCNC(=O)OCC1=CC=CC=C1)C1=C(C=CC=C1F)C(O)=O
3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]benzoic acid
2-[(2-{[(benzyloxy)carbonyl]amino}ethyl)[(tert-butoxy)carbonyl]amino]-3-fluorobenzoic acid
{"alternativeParents":["CHEMONTID:0003097","CHEMONTID:0001097","CHEMONTID:0003102","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0001162","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":3,"hk":1,"jp":2,"no":1,"us":2}
null
InChI=1S/C45H30N2O/c1-2-12-38(13-3-1)47(40-27-23-33(24-28-40)41-14-8-11-37-29-35-9-4-5-10-36(35)30-42(37)41)39-25-21-32(22-26-39)31-17-19-34(20-18-31)45-46-43-15-6-7-16-44(43)48-45/h1-30H
BAMQICNKTFNJKZ-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5O4)C6=CC=C(C=C6)C7=CC=CC8=CC9=CC=CC=C9C=C87
C45H30N2O
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5O4)C6=CC=C(C=C6)C7=CC=CC8=CC9=CC=CC=C9C=C87
N-(4-anthracen-1-ylphenyl)-4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline
N-[4-(anthracen-1-yl)phenyl]-4'-(1,3-benzoxazol-2-yl)-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C6H11NO.C2HF3O2/c1-3-7-4-2-6(1)5-8-6;3-2(4,5)1(6)7/h7H,1-5H2;(H,6,7)
BAMRGRYFBUARFQ-UHFFFAOYSA-N
C1CNCCC12CO2.C(=O)(C(F)(F)F)O
C8H12F3NO3
C1CNCCC12CO2.C(=O)(C(F)(F)F)O
1-oxa-6-azaspiro[2.5]octane;2,2,2-trifluoroacetic acid
1-oxa-6-azaspiro[2.5]octane; trifluoroacetic acid
null
null
null