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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/C18H18FNO3/c1-18(2,3)11-4-9-14(15(10-11)17(22)23)16(21)20-13-7-5-12(19)6-8-13/h4-10H,1-3H3,(H,20,21)(H,22,23)
ABULLUOYMXATHR-UHFFFAOYSA-N
CC(C)(C)C1=CC(C(O)=O)=C(C=C1)C(=O)NC1=CC=C(F)C=C1
C18H18FNO3
CC(C)(C)C1=CC(C(O)=O)=C(C=C1)C(=O)NC1=CC=C(F)C=C1
null
5-tert-butyl-2-[(4-fluorophenyl)carbamoyl]benzoic acid
null
null
null
InChI=1S/2C8H10N10.Cd.2I.2H2O/c2*9-5-3(1-12-14-5)7-16-17-8(18(7)11)4-2-13-15-6(4)10;;;;;/h2*1-2H,9,11H2,(H,12,14)(H3,10,13,15);;;;2*1H2/q;;+2;2*-1;;
ABUNKBIXMVBOIJ-UHFFFAOYSA-N
O.O.NN1C(=N[N]2=C1C1=CNN=C1[NH2][Cd++]21([I-])([I-])[NH2]C2=NNC=C2C2=[N]1N=C(N2N)C1=CNN=C1N)C1=CNN=C1N
C16H24CdI2N20O2
null
null
null
null
null
null
InChI=1S/C19H20NO6P/c21-20(22)15-10-12-16(13-11-15)24-27(23)25-18-9-5-4-8-17(18)19(26-27)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-19H,4-5,8-9H2/t17?,18?,19-,27-/m1/s1
ABUOTEJTPYRCEH-SELLKYQQSA-N
[H]C12CCCCC1([H])[C@H](O[P@](=O)(OC1=CC=C(C=C1)[N](=O)=O)O2)C1=CC=CC=C1
C19H20NO6P
null
null
(2R,4S)-2-(4-nitrophenoxy)-4-phenyl-octahydro-1,3,2λ⁵-benzodioxaphosphinin-2-one
null
null
null
InChI=1S/C40H24N4/c1-3-10-25(11-4-1)34-24-35(26-12-5-2-6-13-26)43-39(42-34)28-20-22-29(23-21-28)40-41-33-19-9-17-31-30-16-7-14-27-15-8-18-32(36(27)30)38(44-40)37(31)33/h1-24H
ABUQAQGAIVSQRY-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=C(C=C1)C1=NC2=C3C(=CC=C2)C2=C4C(C=CC=C4C3=N1)=CC=C2)C1=CC=CC=C1
C40H24N4
null
null
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,5-diazapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1(18),2,4,6(20),7,9,11(19),12,14,16-decaene
null
null
null
InChI=1S/C18H13F2N3O6S/c1-7(12-9(19)3-2-4-10(12)20)29-18(28)21-11-6-30-5-8(11)15-22-13(17(26)27)14(24)16(25)23-15/h2-7,24H,1H3,(H,21,28)(H,26,27)(H,22,23,25)
ABUUWEZYYFAXMT-UHFFFAOYSA-N
CC(OC(=O)NC1=CSC=C1C1=NC(=O)C(O)=C(N1)C(O)=O)C1=C(F)C=CC=C1F
C18H13F2N3O6S
null
null
2-[4-({[1-(2,6-difluorophenyl)ethoxy]carbonyl}amino)thiophen-3-yl]-5-hydroxy-6-oxo-3,6-dihydropyrimidine-4-carboxylic acid
null
null
null
InChI=1S/C59H38O4/c60-57(45-29-27-39-15-7-9-21-43(39)35-45)62-55-33-31-47(37-51(55)41-17-3-1-4-18-41)59(53-25-13-11-23-49(53)50-24-12-14-26-54(50)59)48-32-34-56(52(38-48)42-19-5-2-6-20-42)63-58(61)46-30-28-40-16-8-10-22-44(40)36-46/h1-38H
ABUZKZLCFBKKAI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C=CC(=C2)C3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC(=C(C=C6)OC(=O)C7=CC8=CC=CC=C8C=C7)C9=CC=CC=C9)OC(=O)C1=CC2=CC=CC=C2C=C1
C59H38O4
C1=CC=C(C=C1)C2=C(C=CC(=C2)C3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC(=C(C=C6)OC(=O)C7=CC8=CC=CC=C8C=C7)C9=CC=CC=C9)OC(=O)C1=CC2=CC=CC=C2C=C1
[4-[9-[4-(naphthalene-2-carbonyloxy)-3-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-2-carboxylate
5-{9-[6-(naphthalene-2-carbonyloxy)-[1,1'-biphenyl]-3-yl]-9H-fluoren-9-yl}-[1,1'-biphenyl]-2-yl naphthalene-2-carboxylate
null
null
null
InChI=1S/C23H33NO3/c1-6-8-15(5)20-18(14(3)4)22(27-23(25)26-13-7-2)19(16-9-10-16)21(24-20)17-11-12-17/h7,14-17H,2,6,8-13H2,1,3-5H3
ABVBQNJTKRKWCO-UHFFFAOYSA-N
CCCC(C)C1=NC(C2CC2)=C(C2CC2)C(OC(=O)OCC=C)=C1C(C)C
C23H33NO3
null
null
2,3-dicyclopropyl-6-(pentan-2-yl)-5-(propan-2-yl)pyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C6H13NSe2.C5H13N/c1-5(2)3-4-7-6(8)9;1-5(2)3-4-6/h5H,3-4H2,1-2H3,(H2,7,8,9);5H,3-4,6H2,1-2H3
ABVHNARNMQCXFL-UHFFFAOYSA-N
CC(C)CCN.CC(C)CCNC([SeH])=[Se]
C11H26N2Se2
null
null
(3-methylbutyl)[selanyl(carbonoselenoyl)]amine; 3-methylbutan-1-amine
null
null
null
InChI=1S/C22H26O8/c1-25-15-7-3-13(4-8-15)21-27-12-18-20(30-21)19(17(24)11-23)29-22(28-18)14-5-9-16(26-2)10-6-14/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21-,22+/m1/s1
ABVMEUJQYOKQKU-LYSZKAAZSA-N
[H][C@]12CO[C@H](O[C@@]1([H])[C@]([H])(O[C@H](O2)C1=CC=C(OC)C=C1)[C@H](O)CO)C1=CC=C(OC)C=C1
C22H26O8
[H]C12COC(OC1([H])C([H])(OC(O2)C1=CC=C(OC)C=C1)C(O)CO)C1=CC=C(OC)C=C1
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001314","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C30H25Cl2F7N4O2S/c1-15-11-17(7-9-22(15)41-26(44)19-5-4-6-21(32)24(19)27(45)40-16(2)14-46-3)13-43-23-10-8-18(31)12-20(23)25(42-43)28(33,29(34,35)36)30(37,38)39/h4-12,16H,13-14H2,1-3H3,(H,40,45)(H,41,44)/t16-/m0/s1
ABVMXOBTAAEXFI-INIZCTEOSA-N
CSC[C@H](C)NC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=C(C)C=C(CN2N=C(C3=CC(Cl)=CC=C23)C(F)(C(F)(F)F)C(F)(F)F)C=C1
C30H25Cl2F7N4O2S
CSCC(C)NC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=C(C)C=C(CN2N=C(C3=CC(Cl)=CC=C23)C(F)(C(F)(F)F)C(F)(F)F)C=C1
null
3-chloro-N1-(4-{[5-chloro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-indazol-1-yl]methyl}-2-methylphenyl)-N2-[(2S)-1-(methylsulfanyl)propan-2-yl]benzene-1,2-dicarboxamide
null
null
null
InChI=1S/C25H26FN5O2S/c1-5-16-11-22(33-4)24(27-14-16)19-12-17(6-2)23(13-20(19)26)34-15-18-9-7-8-10-21(18)31-25(32)30(3)28-29-31/h7-14H,5-6,15H2,1-4H3
ABVPMPFEKRRZPP-UHFFFAOYSA-N
CCC1=CC(OC)=C(N=C1)C1=CC(CC)=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C=C1F
C25H26FN5O2S
null
null
1-[2-({[2-ethyl-4-(5-ethyl-3-methoxypyridin-2-yl)-5-fluorophenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H13ClFN5O/c1-10-13(21)4-6-16(22-10)19-23-14-5-3-11(20)9-12(14)18(24-19)15-7-8-17(27-2)26-25-15/h3-9H,1-2H3
ABVRYKQJYXBRHQ-UHFFFAOYSA-N
COC1=CC=C(N=N1)C1=NC(=NC2=C1C=C(Cl)C=C2)C1=CC=C(F)C(C)=N1
C19H13ClFN5O
null
null
6-chloro-2-(5-fluoro-6-methylpyridin-2-yl)-4-(6-methoxypyridazin-3-yl)quinazoline
null
null
null
InChI=1S/C31H20F8O2/c1-2-3-4-16-5-8-27-19(9-16)13-28(40-27)17-6-7-21(22(32)10-17)18-11-23(33)29(24(34)12-18)31(38,39)41-20-14-25(35)30(37)26(36)15-20/h5-15H,2-4H2,1H3
ABVUHFRBMLTNBF-UHFFFAOYSA-N
CCCCC1=CC=C2OC(=CC2=C1)C1=CC(F)=C(C=C1)C1=CC(F)=C(C(F)=C1)C(F)(F)OC1=CC(F)=C(F)C(F)=C1
C31H20F8O2
null
null
5-butyl-2-{4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-2,3',5'-trifluoro-[1,1'-biphenyl]-4-yl}-1-benzofuran
null
null
null
InChI=1S/C21H20N6O3S/c1-5-14-7-6-8-17(27-21(28)26(3)24-25-27)16(14)11-30-19-13(2)9-15(10-22-19)18-20(29-4)23-12-31-18/h5-10,12H,1,11H2,2-4H3
ABVWGFKMFSMEPR-UHFFFAOYSA-N
COC1=C(SC=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)N=C1
C21H20N6O3S
null
null
1-[3-ethenyl-2-({[5-(4-methoxy-1,3-thiazol-5-yl)-3-methylpyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17-/m0/s1
ABVWWSPDUGANGM-BBWFWOEESA-N
CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)NC3=CC=C(C=C3)C(C)(C)C)O2)C(=O)NC1=O
C21H28N4O5
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
1-(4-tert-butylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
1-(4-tert-butylphenyl)-3-{[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl}urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0002811","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0001967","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C23H13F8N7O4S/c1-2-43(40,41)20-18(38-19(39)11-5-3-6-12(17(11)35-36-38)21(24,25)23(29,30)31)34-14-9-32-16(10-37(14)20)42-15-8-4-7-13(33-15)22(26,27)28/h3-10H,2H2,1H3
ABWIRMLSDDBOCI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(OC3=CC=CC(=N3)C(F)(F)F)=CN12)N1N=NC2=C(C=CC=C2C1=O)C(F)(F)C(F)(F)F
C23H13F8N7O4S
null
null
3-[3-(ethanesulfonyl)-6-{[6-(trifluoromethyl)pyridin-2-yl]oxy}imidazo[1,2-a]pyrazin-2-yl]-8-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C18H19N5O3/c1-4-5-14-11-23(22-21-14)16-8-15(25-13(3)24)6-7-17(16)26-18-19-9-12(2)10-20-18/h6-11H,4-5H2,1-3H3
ABWPHDFRIAAIKM-UHFFFAOYSA-N
CCCC1=CN(N=N1)C1=C(OC2=NC=C(C)C=N2)C=CC(OC(C)=O)=C1
C18H19N5O3
null
null
4-[(5-methylpyrimidin-2-yl)oxy]-3-(4-propyl-1H-1,2,3-triazol-1-yl)phenyl acetate
null
null
null
InChI=1S/C19H24O6/c1-19(2)24-17-14(9-10-16(20)21-3)23-15(18(17)25-19)12-22-11-13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3/b10-9+/t14-,15+,17+,18-/m0/s1
ABWPHHXMFWHNKV-OFOMRGFVSA-N
CC1(O[C@H]2[C@H](O[C@H]([C@H]2O1)/C=C/C(=O)OC)COCC3=CC=CC=C3)C
C19H24O6
CC1(OC2C(OC(C2O1)C=CC(=O)OC)COCC3=CC=CC=C3)C
methyl (E)-3-[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
methyl (2E)-3-[(3aR,4S,6R,6aS)-6-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
null
null
null
InChI=1S/C23H24F3NS2/c1-16-4-2-7-20(12-16)29-23(27-22-14-18(25)8-9-21(22)26)10-11-28-19-6-3-5-17(13-19)15-24/h3,5-6,8-11,13-14,16,20H,2,4,7,12,15H2,1H3/b11-10-,27-23?
ABWVUJLNDMJJKR-PXMWMQFHSA-N
CC1CCCC(C1)SC(\C=C/SC1=CC(CF)=CC=C1)=NC1=C(F)C=CC(F)=C1
C23H24F3NS2
null
null
(2Z)-N-(2,5-difluorophenyl)-3-{[3-(fluoromethyl)phenyl]sulfanyl}-1-[(3-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H18ClF2N3/c1-3-13(2)4-5-14-6-9-16(17(20)10-14)18(15-7-8-15)19(21,22)25-12-23-11-24-25/h6,9-13H,3,7-8H2,1-2H3
ABWWZFVIPKPJAQ-UHFFFAOYSA-N
CCC(C)C#CC1=CC(Cl)=C(C=C1)C(=C1CC1)C(F)(F)N1C=NC=N1
C19H18ClF2N3
null
null
1-{2-[2-chloro-4-(3-methylpent-1-yn-1-yl)phenyl]-2-cyclopropylidene-1,1-difluoroethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C20H24N2O3/c1-19(2)7-13-8-20(3,10-19)11-22(13)17(23)12-4-5-16-14(6-12)15(9-21-16)18(24)25/h4-6,9,13,21H,7-8,10-11H2,1-3H3,(H,24,25)
ABWXVHBJBCOILL-UHFFFAOYSA-N
CC12CC(CC(C)(C)C1)N(C2)C(=O)C1=CC=C2NC=C(C(O)=O)C2=C1
C20H24N2O3
CC12CC(CC(C)(C)C1)N(C2)C(=O)C1=CC=C2NC=C(C(O)=O)C2=C1
5-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octane-7-carbonyl)-1H-indole-3-carboxylic acid
5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-indole-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002555","CHEMONTID:0003023","CHEMONTID:0000307","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:000...
{"wo":6,"ep":4,"us":4}
null
InChI=1S/C21H25N3O6/c1-10-8-23-21(30-10)6-13(7-21)24-19(28)14(9-22-20(24)29-2)18(27)15-16(25)11-3-4-12(5-11)17(15)26/h9-13,23,25H,3-8H2,1-2H3
ABXCETYYBYMAIL-UHFFFAOYSA-N
COC1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1CC2(C1)NCC(C)O2
C21H25N3O6
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-methoxy-3-{6-methyl-5-oxa-8-azaspiro[3.4]octan-2-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C50H30N4O2/c1-4-11-31(12-5-1)36-17-10-18-39(27-36)49-53-47(33-13-6-2-7-14-33)52-48(54-49)34-21-19-32(20-22-34)37-23-25-43-41(28-37)42-30-40-38(29-45(42)55-43)24-26-44-46(40)51-50(56-44)35-15-8-3-9-16-35/h1-30H
ABXCKXQKIWSYKQ-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC3=C4N=C(OC4=CC=C3C=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C50H30N4O2
null
null
18-[4-(4-{[1,1'-biphenyl]-3-yl}-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-7,14-dioxa-5-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]icosa-1,3,5,8,10,12,15,17,19-nonaene
null
null
null
InChI=1S/C54H34N2S/c1-3-11-35(12-4-1)36-19-25-42(26-20-36)56-50-18-10-8-16-44(50)48-32-38(24-30-52(48)56)40-22-28-46-45-27-21-39(33-53(45)57-54(46)34-40)37-23-29-51-47(31-37)43-15-7-9-17-49(43)55(51)41-13-5-2-6-14-41/h1-34H
ABXDGOAFIPSTQP-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C54H34N2S
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)C7=C(S6)C=C(C=C7)C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC=CC=C1)C1=CC=CC=C13
3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]-9-(4-phenylphenyl)carbazole
9-{[1,1'-biphenyl]-4-yl}-3-[11-(9-phenyl-9H-carbazol-3-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-9H-carbazole
null
{"us":1}
null
InChI=1S/C32H47NO9/c1-3-4-5-8-11-14-25(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(35)36)29(37)33-27(30(38)39)21-24-19-17-23(2)18-20-24/h13,16-20,26-27,42H,3-12,14-15,21-22H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b16-13+/t26-,27+,32+/m1/s1
ABXFGZGCHQADKM-PFGQUQPBSA-N
CCCCCCCC(=O)CCCCCC\C=C\[C@H](C(=O)N[C@@H](CC1=CC=C(C)C=C1)C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
C32H47NO9
CCCCCCCC(=O)CCCCCCC=CC(C(=O)NC(CC1=CC=C(C)C=C1)C(O)=O)C(O)(CC(O)=O)C(O)=O
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
(2S)-2-[(1S,2E)-1-{[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]carbamoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004148","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0001986","CHEMONTID:0001091","CHEMONTID:0001096","CHEMONTID:0001359","CHEMONTID:0001670","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0001205","CHEMONTID:0000...
{"us":3}
null
InChI=1S/C13H16N8O.2H2O.O.V/c14-9(5-8-6-15-7-20-8)13(22)21-10(11-16-1-2-17-11)12-18-3-4-19-12;;;;/h1-4,6-7,9-10,16,18H,5,14H2,(H,15,20)(H,21,22);2*1H2;;/q;;;;+2
ABXFQCGVMOQJJL-UHFFFAOYSA-N
NC(CC1=CN=CN1)C(=O)NC1C2=[N](C=CN2)[V++]([OH2])([OH2])(=O)[N]2=C1NC=C2
C13H20N8O4V
NC(CC1=CN=CN1)C(=O)NC1C2=[N](C=CN2)[V++]([OH2])([OH2])(=O)[N]2=C1NC=C2
null
null
null
null
null
InChI=1S/C62H70N12O15S/c1-86-44-21-19-41(20-22-44)37-89-62(83)73-50(27-28-55(77)88-36-40-14-7-4-8-15-40)58(80)72-53(32-43-34-64-38-68-43)60(82)70-51(30-39-12-5-3-6-13-39)59(81)69-49(18-11-29-65-61(63)74-90(84,85)46-25-23-45(87-2)24-26-46)57(79)71-52(56(78)67-35-54(75)76)31-42-33-66-48-17-10-9-16-47(42)48/h3-10,12-17,19...
ABXIJZLNNUQVBN-QDDNDEIWSA-N
COC1=CC=C(COC(=O)N[C@@H](CCC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N[S](=O)(=O)C2=CC=C(OC)C=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(O)=O)C=C1
C62H70N12O15S
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(benzyloxy)-2-({[(4-methoxyphenyl)methoxy]carbonyl}amino)-5-oxopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-5-[N'-(4-methoxybenzenesulfonyl)carbamimidamido]pentanamido]-3-(1H-indol-3-yl)propanamido]acetic acid
null
null
null
InChI=1S/C24H28N2O7/c1-16(27)17-11-12-20(26(30)31)21(15-17)32-19-9-7-8-18(14-19)23(29)25-13-6-5-10-22(28)33-24(2,3)4/h7-9,11-12,14-15H,5-6,10,13H2,1-4H3,(H,25,29)
ABXITLBFGVJEQB-UHFFFAOYSA-N
CC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OC2=CC=CC(=C2)C(=O)NCCCCC(=O)OC(C)(C)C
C24H28N2O7
CC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OC2=CC=CC(=C2)C(=O)NCCCCC(=O)OC(C)(C)C
tert-butyl 5-[[3-(5-acetyl-2-nitrophenoxy)benzoyl]amino]pentanoate
tert-butyl 5-{[3-(5-acetyl-2-nitrophenoxy)phenyl]formamido}pentanoate
null
null
null
InChI=1S/C18H14F9N5/c1-2-10(19)13-30-14(28)32-15(31-13)29-6-7-3-4-8(11(20)12(21)22)9(5-7)16(23)17(24,25)18(16,26)27/h3-5,10H,2,6H2,1H3,(H3,28,29,30,31,32)
ABXJLCZZCNYZDF-UHFFFAOYSA-N
CCC(F)C1=NC(NCC2=CC(=C(C=C2)C(F)=C(F)F)C2(F)C(F)(F)C2(F)F)=NC(N)=N1
C18H14F9N5
CCC(F)C1=NC(NCC2=CC(=C(C=C2)C(F)=C(F)F)C2(F)C(F)(F)C2(F)F)=NC(N)=N1
null
6-(1-fluoropropyl)-N2-{[3-(1,2,2,3,3-pentafluorocyclopropyl)-4-(1,2,2-trifluoroethenyl)phenyl]methyl}-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C20H31F2NO/c1-4-17-15(3)20(24)16(18(5-2)23-17)13-11-9-7-6-8-10-12-14-19(21)22/h14H,4-13H2,1-3H3,(H,23,24)
ABXLUCUACXGCBL-UHFFFAOYSA-N
CCC1=NC(CC)=C(CCCCCCCCC=C(F)F)C(O)=C1C
C20H31F2NO
null
null
3-(10,10-difluorodec-9-en-1-yl)-2,6-diethyl-5-methylpyridin-4-ol
null
null
null
InChI=1S/C15H14F9NO2S2/c1-2-25-11(28)13(18,9-4-3-5-10(8-9)14(19,20)21)29(26,27)7-6-12(16,17)15(22,23)24/h3-5,8H,2,6-7H2,1H3,(H,25,28)
ABXPZGMGSPIXBU-UHFFFAOYSA-N
CCNC(=S)C(F)(C1=CC(=CC=C1)C(F)(F)F)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C15H14F9NO2S2
null
null
N-ethyl-2-fluoro-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-2-[3-(trifluoromethyl)phenyl]ethanethioamide
null
null
null
InChI=1S/C19H20F2N8O3S/c1-11-6-5-7-15(29-19(30)28(2)26-27-29)13(11)10-32-17(16(20)21)24-25-18(33-4)14-8-12(31-3)9-22-23-14/h5-9,16H,10H2,1-4H3
ABXQADHZTSHBRK-UHFFFAOYSA-N
COC1=CN=NC(=C1)C(SC)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F
C19H20F2N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2-difluoro-N-[(5-methoxypyridazin-3-yl)(methylsulfanyl)methylidene]ethanehydrazonate
null
null
null
InChI=1S/2C14H20NO3.Fe/c2*1-9(2)13(15-11(4)16)8-18-14(17)12-7-5-6-10(12)3;/h2*5-7,9,13H,8H2,1-4H3,(H,15,16);/q2*-1;+2
ABXSPBSCWFADQZ-UHFFFAOYSA-N
[CH]12=[CH]3[Fe++]11456789[CH]%10=[CH]1[C-]4(C(OCC(C(C)C)NC(C)=O)=O)[C]5(=[CH]6%10)C.O(C([C-]37[C]8(=[CH]29)C)=O)CC(C(C)C)NC(C)=O |c:0,4,(10.41,12.43,;13.11,12.43,;11.73,8.04,;15.37,2.38,;11.65,,;7.99,2.38,;6.66,1.61,;5.33,2.38,;4,1.61,;2.66,2.38,;1.33,1.61,;,2.38,;1.33,.07,;2.66,3.92,;1.33,4.68,;,3.92,;1.33,6.22,;6.66...
C28H40FeN2O6
[CH]12=[CH]3[Fe++]11456789[CH]%10=[CH]1[C-]4(C(OCC(C(C)C)NC(C)=O)=O)[C]5(=[CH]6%10)C.O(C([C-]37[C]8(=[CH]29)C)=O)CC(C(C)C)NC(C)=O
null
6,6'-bis[(2-acetamido-3-methylbutoxy)carbonyl]-2,2'-dimethyl-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C22H29ClN2O6/c1-14(2)20(30-19(28)13-24-15(3)26)31-21(29)25(4)22(12-8-7-11-18(22)27)16-9-5-6-10-17(16)23/h5-6,9-10,14,20H,7-8,11-13H2,1-4H3,(H,24,26)/t20?,22-/m1/s1
ABXULEBXHCUPJI-LWMIZPGFSA-N
CC(C)C(OC(=O)CNC(C)=O)OC(=O)N(C)[C@]1(CCCCC1=O)C1=C(Cl)C=CC=C1
C22H29ClN2O6
null
null
1-({[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl](methyl)carbamoyl}oxy)-2-methylpropyl 2-acetamidoacetate
null
null
null
InChI=1S/4C9H13N2O.2Br.Co/c4*1-9(2,3)11(12)8-4-6-10-7-5-8;;;/h4*4-7H,1-3H3;;;/q;;;;2*-1;+2
ABXZWQHQJMYFEE-UHFFFAOYSA-N
CC(C)(C)N([O])C1=CC=[N](C=C1)[Co++]([Br-])([Br-])([N]1=CC=C(C=C1)N([O])C(C)(C)C)([N]1=CC=C(C=C1)N([O])C(C)(C)C)[N]1=CC=C(C=C1)N([O])C(C)(C)C
C36H52Br2CoN8O4
null
null
null
null
null
null
InChI=1S/C23H22ClFN4O2S2/c1-13(2)14-8-22(33-12-14)15-9-17(24)20(10-18(15)25)31-11-16-19(6-5-7-21(16)32-4)29-23(30)28(3)26-27-29/h5-10,12-13H,11H2,1-4H3
ABYIHQORQRGSSU-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=CC(=CS2)C(C)C)C(F)=C1
C23H22ClFN4O2S2
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=CC(=CS2)C(C)C)C(F)=C1
null
1-[2-({2-chloro-5-fluoro-4-[4-(propan-2-yl)thiophen-2-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H28N2O3S2/c1-4-30-15-14-27-22-13-12-20(16-19(22)17-25(2,3)24(27)31)26-32(28,29)23-11-7-9-18-8-5-6-10-21(18)23/h5-13,16,26H,4,14-15,17H2,1-3H3
ABYINGHMSRDZBE-UHFFFAOYSA-N
CCOCCN1C(=S)C(C)(C)CC2=CC(N[S](=O)(=O)C3=CC=CC4=C3C=CC=C4)=CC=C12
C25H28N2O3S2
null
null
N-[1-(2-ethoxyethyl)-3,3-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydroquinolin-6-yl]naphthalene-1-sulfonamide
null
null
null
InChI=1S/C31H33N5O4/c1-5-12-31(16-20-10-13-33-14-11-20)28(38)36(26(34-31)15-25(37)22-8-6-21(17-32)7-9-22)27-23-18-35(19-24(23)27)29(39)40-30(2,3)4/h5-11,13-15,23-24,27,34H,1,12,16,18-19H2,2-4H3/t23-,24+,27+,31?
ABYKFZWETNAQJE-JOEOUFQMSA-N
[H][C@@]12CN(C[C@]1([H])[C@H]2N1C(NC(CC=C)(CC2=CC=NC=C2)C1=O)=CC(=O)C1=CC=C(C=C1)C#N)C(=O)OC(C)(C)C
C31H33N5O4
[H]C12CN(CC1([H])C2N1C(NC(CC=C)(CC2=CC=NC=C2)C1=O)=CC(=O)C1=CC=C(C=C1)C#N)C(=O)OC(C)(C)C
null
tert-butyl (1R,5S,6S)-6-{2-[2-(4-cyanophenyl)-2-oxoethylidene]-5-oxo-4-(prop-2-en-1-yl)-4-[(pyridin-4-yl)methyl]imidazolidin-1-yl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
null
null
null
InChI=1S/C29H35ClFN3O3/c1-18(23-15-20(19-5-6-19)16-24-25(23)32-33-26(24)30)36-17-29(21-7-9-22(31)10-8-21)11-13-34(14-12-29)27(35)37-28(2,3)4/h7-10,15-16,18-19H,5-6,11-14,17H2,1-4H3,(H,32,33)
ABYKKAQYELWTQZ-UHFFFAOYSA-N
CC(C1=CC(=CC2=C(NN=C12)Cl)C3CC3)OCC4(CCN(CC4)C(=O)OC(C)(C)C)C5=CC=C(C=C5)F
C29H35ClFN3O3
CC(C1=CC(=CC2=C(NN=C12)Cl)C3CC3)OCC4(CCN(CC4)C(=O)OC(C)(C)C)C5=CC=C(C=C5)F
tert-butyl 4-[1-(3-chloro-5-cyclopropyl-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
tert-butyl 4-{[1-(3-chloro-5-cyclopropyl-1H-indazol-7-yl)ethoxy]methyl}-4-(4-fluorophenyl)piperidine-1-carboxylate
null
{"us":1}
null
InChI=1S/C14H14ClNO6/c1-4-22-14(20)10-8(6-17)5-9(15)11(16-10)12(18)7(2)13(19)21-3/h5-7H,4H2,1-3H3
ABYMYHPJQUYBLO-UHFFFAOYSA-N
CCOC(=O)C1=C(C=O)C=C(Cl)C(=N1)C(=O)C(C)C(=O)OC
C14H14ClNO6
null
null
ethyl 5-chloro-3-formyl-6-(3-methoxy-2-methyl-3-oxopropanoyl)pyridine-2-carboxylate
null
null
null
InChI=1S/C21H19ClF2N6O4/c1-29-21(31)30(28-27-29)15-6-4-5-14(22)13(15)10-34-16-8-7-11(9-12(16)17(23)24)18-25-19(32-2)20(26-18)33-3/h4-9,17H,10H2,1-3H3,(H,25,26)
ABYQQGSSBGUNJH-UHFFFAOYSA-N
COC1=C(OC)N=C(N1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C21H19ClF2N6O4
COC1=C(OC)N=C(N1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
null
1-(3-chloro-2-{[2-(difluoromethyl)-4-(4,5-dimethoxy-1H-imidazol-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H10IN5O2/c1-7-3-4-10(21-13-15-5-9(14)6-16-13)11(17-7)12-19-18-8(2)20-12/h3-6H,1-2H3
ABYQZEYNMDFOLJ-UHFFFAOYSA-N
CC1=NN=C(O1)C1=C(OC2=NC=C(I)C=N2)C=CC(C)=N1
C13H10IN5O2
null
null
5-iodo-2-{[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C23H20ClFN4O3S/c1-4-14-7-6-8-19(29-23(30)28(3)26-27-29)17(14)13-32-20-10-9-15(11-18(20)24)16-12-21(25)33-22(16)31-5-2/h4,6-12H,1,5,13H2,2-3H3
ABYRLQBFSAIELA-UHFFFAOYSA-N
CCOC1=C(C=C(F)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C23H20ClFN4O3S
null
null
1-(2-{[2-chloro-4-(2-ethoxy-5-fluorothiophen-3-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14BrF2N5O2S/c1-2-27-15-13(20-12-7-9(26-16(18)19)3-4-22(12)15)23-5-6-24-10(14(23)25)8-11(17)21-24/h3-4,7-8,16H,2,5-6H2,1H3
ABZPVSOXKIAQKN-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(OC(F)F)C=CN12)N1CCN2N=C(Br)C=C2C1=O
C16H14BrF2N5O2S
null
null
2-bromo-5-[7-(difluoromethoxy)-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C14H7Br2F3N2O3S/c1-21-12(23)9(10(22)11(16)20-21)8-7-5(15)3-2-4-6(7)24-13(8)25-14(17,18)19/h2-4,22H,1H3
ABZPYHVFZQAPNI-UHFFFAOYSA-N
CN1N=C(Br)C(O)=C(C2=C(OC3=CC=CC(Br)=C23)SC(F)(F)F)C1=O
C14H7Br2F3N2O3S
null
null
6-bromo-4-{4-bromo-2-[(trifluoromethyl)sulfanyl]-1-benzofuran-3-yl}-5-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C142H216N42O44/c1-67(2)49-90(132(221)183-111(71(9)10)115(147)204)162-106(195)60-158-118(207)86(38-42-103(144)192)166-126(215)92(51-69(5)6)172-128(217)93(52-70(7)8)171-121(210)84(28-21-47-156-141(150)151)164-123(212)87(39-43-104(145)193)167-127(216)91(50-68(3)4)170-120(209)83(27-20-46-155-140(148)149)163-116(20...
ABZRPHXZCLDMIJ-NRMYODGUSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O...
C142H216N42O44
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-carboxypropanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-benzoylphenyl)-1-{[(1S)-1-{[(...
null
null
null
InChI=1S/C18H31F2NO3/c1-14(2)13-15(18(23)24)21-17(22)12-10-8-6-4-3-5-7-9-11-16(19)20/h11,14-15H,3-10,12-13H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
ABZSVPBAOYURLW-HNNXBMFYSA-N
CC(C)C[C@H](NC(=O)CCCCCCCCCC=C(F)F)C(O)=O
C18H31F2NO3
CC(C)CC(NC(=O)CCCCCCCCCC=C(F)F)C(O)=O
null
(2S)-2-(12,12-difluorododec-11-enamido)-4-methylpentanoic acid
null
null
null
InChI=1S/C48H24F12N4.2C18H14F6NO2.Ru/c49-45(50,51)29-9-1-25(2-10-29)41-33-17-19-35(61-33)42(26-3-11-30(12-4-26)46(52,53)54)37-21-23-39(63-37)44(28-7-15-32(16-8-28)48(58,59)60)40-24-22-38(64-40)43(36-20-18-34(41)62-36)27-5-13-31(14-6-27)47(55,56)57;2*1-27-16(26)10-15(11-5-3-2-4-6-11)25-14-8-12(17(19,20)21)7-13(9-14)18(2...
ABZVQXWZXXLNMA-UHFFFAOYSA-N
COC(=O)CC([N-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[Ru+4]123([N-](C(CC(=O)OC)C4=CC=CC=C4)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)[N-]4C5=CC=C4C(=C4C=CC(C(=C6C=CC([N-]16)=C(C1=[N]2C(C=C1)=C5C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F)=[N]34)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
C84H52F24N6O4Ru
null
null
null
null
null
null
InChI=1S/C18H25N3O5/c1-12(18(24)13-6-7-14-15(9-13)26-11-25-14)21(2)17(23)5-3-4-8-20-16(22)10-19/h6-7,9,12H,3-5,8,10-11,19H2,1-2H3,(H,20,22)
ABZWQEZCMNDTKM-UHFFFAOYSA-N
CC(N(C)C(=O)CCCCNC(=O)CN)C(=O)C1=CC=C2OCOC2=C1
C18H25N3O5
null
null
5-(2-aminoacetamido)-N-[1-(2H-1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
null
null
null
InChI=1S/C32H45FN2O2/c1-4-6-8-9-10-11-12-13-21-37-32-24-34-31-23-28(18-19-30(31)35-32)27-17-16-26(29(33)22-27)15-14-25(3)36-20-7-5-2/h16-19,22-25H,4-15,20-21H2,1-3H3
ABZXBXVTHMETCQ-UHFFFAOYSA-N
CCCCCCCCCCOC1=NC2=C(C=C(C=C2)C2=CC(F)=C(CCC(C)OCCCC)C=C2)N=C1
C32H45FN2O2
null
null
6-[4-(3-butoxybutyl)-3-fluorophenyl]-2-(decyloxy)quinoxaline
null
null
null
InChI=1S/C21H18Cl2F2O3S/c1-10-7-16(22)15(9-13(10)14-8-12(24)5-6-17(14)25)18-19(26)11(2)29(27,28)21(3,4)20(18)23/h5-9,11H,1-4H3
ABZZDWGCZGOWKM-UHFFFAOYSA-N
CC1C(=O)C(=C(Cl)C(C)(C)[S]1(=O)=O)C1=CC(=C(C)C=C1Cl)C1=C(F)C=CC(F)=C1
C21H18Cl2F2O3S
null
null
5-chloro-4-{4-chloro-2',5'-difluoro-6-methyl-[1,1'-biphenyl]-3-yl}-2,6,6-trimethyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C20H26O6/c1-7-8-9-25-20(21)26-14-10-12(2)16-15(11-14)17(22-4)13(3)18(23-5)19(16)24-6/h7-8,11-12H,9-10H2,1-6H3/b8-7+/t12-/m0/s1
ACAASQASNYUMMU-GUOLPTJISA-N
COC1=C(C)C(OC)=C2C=C(C[C@H](C)C2=C1OC)OC(=O)OC\C=C\C
C20H26O6
CC=CCOC(=O)OC1=CC2=C(C(C1)C)C(=C(C(=C2OC)C)OC)OC
[(E)-but-2-enyl] [(4S)-5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl] carbonate
(2E)-but-2-en-1-yl (4S)-5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl carbonate
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001611","CHEMONTID:0002354","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituen...
null
null
InChI=1S/C21H18BrN3O2S/c1-13-6-15(10-25-20(13)9-24)19(8-23)18(14-2-4-16(22)5-3-14)7-21(26)27-17-11-28-12-17/h2-6,10,17-19H,7,11-12H2,1H3/t18-,19+/m1/s1
ACAJYXRKOLOBBR-MOPGFXCFSA-N
CC1=CC(=CN=C1C#N)[C@H](C#N)[C@H](CC(=O)OC1CSC1)C1=CC=C(Br)C=C1
C21H18BrN3O2S
null
null
thietan-3-yl (3S,4R)-3-(4-bromophenyl)-4-cyano-4-(6-cyano-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H23NO2/c1-3-16(21)19(22)17-14-11-7-8-12-15(14)20(2)18(17)13-9-5-4-6-10-13/h7-8,11-13H,3-6,9-10H2,1-2H3
ACAMJKAPWYGRGW-UHFFFAOYSA-N
CCC(=O)C(=O)C1=C(C2CCCCC2)N(C)C2=CC=CC=C12
C19H23NO2
null
null
1-(2-cyclohexyl-1-methyl-1H-indol-3-yl)butane-1,2-dione
null
null
null
InChI=1S/C24H15F3N4O5/c25-24(26,27)17-11-12-28-13-18(17)30-21(32)20-19(36-23(34)35-16-9-5-2-6-10-16)14-29-31(22(20)33)15-7-3-1-4-8-15/h1-14H,(H,30,32)
ACAOKVGOILJASL-UHFFFAOYSA-N
FC(F)(F)C1=CC=NC=C1NC(=O)C1=C(OC(=O)OC2=CC=CC=C2)C=NN(C2=CC=CC=C2)C1=O
C24H15F3N4O5
null
null
6-oxo-1-phenyl-5-{[4-(trifluoromethyl)pyridin-3-yl]carbamoyl}-1,6-dihydropyridazin-4-yl phenyl carbonate
null
null
null
InChI=1S/C16H16N6O6/c17-13-10-15(20-14(19-13)7-2-1-3-8(4-7)22(26)27)21(6-18-10)16-12(25)11(24)9(5-23)28-16/h1-4,6,9,11-12,16,23-25H,5H2,(H2,17,19,20)/t9-,11-,12-,16-/m1/s1
ACAOMVAOUMITTJ-UBEDBUPSSA-N
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
C16H16N6O6
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
(2R,3R,4S,5R)-2-[6-amino-2-(3-nitrophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-[6-amino-2-(3-nitrophenyl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0002987","CHEMONTID:0001497","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0002648","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000150...
null
null
InChI=1S/C41H54N8O9S/c1-23(2)19-31(42)37(55)48-33(20-25-6-12-28(50)13-7-25)39(57)47-32(5-4-18-45-41(43)44)38(56)46-24(3)36(54)49-34(21-26-8-14-29(51)15-9-26)40(58)59-30-16-10-27(11-17-30)22-35(52)53/h6-17,23-24,31-34,50-51H,4-5,18-22,42H2,1-3H3,(H,46,56)(H,47,57)(H,48,55)(H,49,54)(H,52,53)(H4,43,44,45)/t24-,31-,32-,33-...
ACAORKNZUKLOPR-YIBKTFNBSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)SC1=CC=C(CC(O)=O)C=C1
C41H54N8O9S
null
null
2-(4-{[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]propanamido]-3-(4-hydroxyphenyl)propanoyl]sulfanyl}phenyl)acetic acid
null
null
null
InChI=1S/C19H25N3O3/c20-11-4-2-1-3-6-13-7-5-8-14-12-22(19(25)17(13)14)15-9-10-16(23)21-18(15)24/h5,7-8,15H,1-4,6,9-12,20H2,(H,21,23,24)
ACAQDCLROIMMAJ-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C(=CC=C3)CCCCCCN
C19H25N3O3
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C(=CC=C3)CCCCCCN
3-[4-(6-aminohexyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[7-(6-aminohexyl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C17H13F5IN7O4S/c1-8-4-3-5-11(30-16(31)29(2)27-28-30)10(8)7-35-15(34-17(20,21)22)25-24-13(33-14(18)19)9-6-32-26-12(9)23/h3-6,14H,7H2,1-2H3
ACAUANMWUYXHOU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(OC(F)F)C2=CON=C2I)C(C)=CC=C1
C17H13F5IN7O4S
null
null
difluoromethyl 3-iodo-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(trifluoromethoxy)methylidene]-1,2-oxazole-4-carbohydrazonate
null
null
null
InChI=1S/C14H10O6/c15-8-2-1-7(12(8)14(18)19)11-9(16)5-10-6(13(11)17)3-4-20-10/h3-5,16-17H,1-2H2,(H,18,19)
ACAVCCUCHNUETP-UHFFFAOYSA-N
OC(=O)C1=C(CCC1=O)C1=C(O)C=C2OC=CC2=C1O
C14H10O6
null
null
2-(4,6-dihydroxy-1-benzofuran-5-yl)-5-oxocyclopent-1-ene-1-carboxylic acid
null
null
null
InChI=1S/C10H11N3/c1-8-4-3-5-10(11-8)13-7-6-9(2)12-13/h3-7H,1-2H3
ACAVYYDDSCSHSN-UHFFFAOYSA-N
CC1=NN(C=C1)C1=CC=CC(C)=N1
C10H11N3
CC1=NC(=CC=C1)N2C=CC(=N2)C
2-methyl-6-(3-methylpyrazol-1-yl)pyridine
2-methyl-6-(3-methyl-1H-pyrazol-1-yl)pyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["2-pyrazolylpyridine","Methylpyridine","Heteroaromatic compound","Pyrazole","Azole","Azacycle","Organic nitrogen compound","Hydrocarbon d...
{"jp":1,"wo":1,"us":6}
null
InChI=1S/C25H32N2O6/c1-14-13-32-25(2,33-14)9-3-4-10-27-23(15-5-6-15)26-12-18(24(27)31)22(30)19-20(28)16-7-8-17(11-16)21(19)29/h12,14-17,28H,3-11,13H2,1-2H3
ACAWLMWMKUTOTP-UHFFFAOYSA-N
CC1COC(C)(CCCCN2C(=O)C(=CN=C2C2CC2)C(=O)C2=C(O)C3CCC(C3)C2=O)O1
C25H32N2O6
null
null
2-cyclopropyl-3-[4-(2,4-dimethyl-1,3-dioxolan-2-yl)butyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H25F5N6OS/c1-4-14-10-22(18(24(27)28)11-17(14)19-12-35(2)32-23(19)26(29,30)31)39-13-20-16(15-8-9-15)6-5-7-21(20)37-25(38)36(3)33-34-37/h5-7,10-12,15,24H,4,8-9,13H2,1-3H3
ACAZRCBCKUONCY-UHFFFAOYSA-N
CCC1=CC(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=C(C=C1C1=CN(C)N=C1C(F)(F)F)C(F)F
C26H25F5N6OS
null
null
1-[3-cyclopropyl-2-({[2-(difluoromethyl)-5-ethyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H30ClNO5/c1-17(30-14-18-8-6-5-7-9-18)21(26-23(28)31-24(2,3)4)15-29-16-22(27)19-10-12-20(25)13-11-19/h5-13,17,21H,14-16H2,1-4H3,(H,26,28)/t17-,21-/m1/s1
ACBINPHMXXJWRF-DYESRHJHSA-N
C[C@@H](OCC1=CC=CC=C1)[C@@H](COCC(=O)C1=CC=C(Cl)C=C1)NC(=O)OC(C)(C)C
C24H30ClNO5
CC(OCC1=CC=CC=C1)C(COCC(=O)C1=CC=C(Cl)C=C1)NC(=O)OC(C)(C)C
tert-butyl N-[(2R,3R)-1-[2-(4-chlorophenyl)-2-oxoethoxy]-3-phenylmethoxybutan-2-yl]carbamate
tert-butyl N-[(2R,3R)-3-(benzyloxy)-1-[2-(4-chlorophenyl)-2-oxoethoxy]butan-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001162","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118",...
{"ca":2,"co":1,"ep":3,"in":1,"jp":2,"no":1,"sv":1,"us":2}
null
InChI=1S/C18H26O2Si/c1-21(2,3)20-18(16-11-7-8-12-17(16)19)14-13-15-9-5-4-6-10-15/h4-6,9-10,13-14,16,18H,7-8,11-12H2,1-3H3/b14-13+
ACBMBUUCUACIJB-BUHFOSPRSA-N
C[Si](C)(C)OC(/C=C/C1=CC=CC=C1)C2CCCCC2=O
C18H26O2Si
C[Si](C)(C)OC(C=CC1=CC=CC=C1)C2CCCCC2=O
2-[(E)-3-phenyl-1-trimethylsilyloxyprop-2-enyl]cyclohexan-1-one
2-[(2E)-3-phenyl-1-[(trimethylsilyl)oxy]prop-2-en-1-yl]cyclohexan-1-one
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0003487","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037",...
null
null
InChI=1S/C14H16O5/c1-7(16)10-11(17)8-4-5-14(2,3)19-13(8)9(6-15)12(10)18/h6,17-18H,4-5H2,1-3H3
ACBOEEDVFNOUSM-UHFFFAOYSA-N
CC(=O)C1=C(C(=C2C(=C1O)CCC(O2)(C)C)C=O)O
C14H16O5
CC(=O)c1c(O)c(C=O)c2c(c1O)CCC(C)(C)O2
6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-8-carbaldehyde
6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
{"alternativeParents":["CHEMONTID:0000119","CHEMONTID:0003671","CHEMONTID:0000134","CHEMONTID:0003213","CHEMONTID:0000128","CHEMONTID:0003889","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003522","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C52H89N23O16/c1-25(76)39(47(89)73-33(15-18-37(55)79)44(86)70-30(8-4-22-66-51(60)61)42(84)74-35(48(90)91)24-26-10-12-27(77)13-11-26)75-46(88)31(9-5-23-67-52(62)63)71-41(83)29(7-3-21-65-50(58)59)69-43(85)32(14-17-36(54)78)72-45(87)34(16-19-38(80)81)68-40(82)28(53)6-2-20-64-49(56)57/h10-13,25,28-35,39,76-77H,2-9,...
ACBQKUOCEGTBRQ-LMRNPMQWSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C52H89N23O16
null
null
(4S)-4-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}...
null
null
null
InChI=1S/C18H17F4N3O3/c1-10(2)28-16(27)25-13-12(7-9-23-14(13)19)24-15(26)17(25,18(20,21)22)8-3-4-11-5-6-11/h3,7-9,11H,1,4-6H2,2H3,(H,24,26)/b8-3+
ACBRMGOTMAQYMV-FPYGCLRLSA-N
CC(=C)OC(=O)N1C2=C(F)N=CC=C2NC(=O)C1(\C=C\CC1CC1)C(F)(F)F
C18H17F4N3O3
CC(=C)OC(=O)N1C2=C(F)N=CC=C2NC(=O)C1(C=CCC1CC1)C(F)(F)F
null
prop-1-en-2-yl 3-[(1E)-3-cyclopropylprop-1-en-1-yl]-5-fluoro-2-oxo-3-(trifluoromethyl)-1H,2H,3H,4H-pyrido[3,4-b]pyrazine-4-carboxylate
null
null
null
InChI=1S/C18H18ClF3N4S2/c1-5-7-25(8-6-2)16-12(19)9-11(3)15(23-16)26-14(27)10-13(18(20,21)22)24(4)17(26)28/h5-6,9-10H,1-2,7-8H2,3-4H3
ACBSKJVSGGCTNQ-UHFFFAOYSA-N
CN1C(=S)N(C(=S)C=C1C(F)(F)F)C1=C(C)C=C(Cl)C(=N1)N(CC=C)CC=C
C18H18ClF3N4S2
null
null
3-{6-[bis(prop-2-en-1-yl)amino]-5-chloro-3-methylpyridin-2-yl}-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dithione
null
null
null
InChI=1S/C18H13BrClN5O/c19-15-2-1-7-22-17(15)18(26)23-8-5-12-3-4-14(10-13(12)11-21)25-16(20)6-9-24-25/h1-4,6-7,9-10H,5,8H2,(H,23,26)
ACBSMHMNVPIMDC-UHFFFAOYSA-N
ClC1=CC=NN1C1=CC(C#N)=C(CCNC(=O)C2=C(Br)C=CC=N2)C=C1
C18H13BrClN5O
null
null
3-bromo-N-{2-[4-(5-chloro-1H-pyrazol-1-yl)-2-cyanophenyl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C21H21F4N3O3S/c1-3-4-7-15(29)20(18(30)27-13-6-5-10-26-17(13)22)12(11-28(2)19(20)31)14-8-9-16(32-14)21(23,24)25/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,27,30)
ACBSMTNPHAOKGS-UHFFFAOYSA-N
CCCCC(=O)C1(C(CN(C)C1=O)C1=CC=C(S1)C(F)(F)F)C(=O)NC1=C(F)N=CC=C1
C21H21F4N3O3S
null
null
N-(2-fluoropyridin-3-yl)-1-methyl-2-oxo-3-pentanoyl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C58H34O2/c1-3-15-35(16-4-1)37-29-30-45-49(33-37)54(48-34-38-19-7-8-20-39(38)41-21-9-10-22-42(41)48)44-24-12-11-23-43(44)53(45)46-26-14-28-51-56(46)57-52(59-51)32-31-47-55-40(36-17-5-2-6-18-36)25-13-27-50(55)60-58(47)57/h1-34H
ACBWBEOUIVOZLM-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=C1C=CC1=C2OC2=CC=CC(=C12)C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=C3C=CC=CC3=C3C=CC=CC3=C2)C2=C1C=CC(=C2)C1=CC=CC=C1
C58H34O2
null
null
4-[10-(phenanthren-9-yl)-3-phenylanthracen-9-yl]-15-phenyl-9,20-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
null
null
InChI=1S/C11H22O2/c1-5-11(4)12-7-10(8-13-11)6-9(2)3/h9-10H,5-8H2,1-4H3/t10-,11+
ACBWQHCKYIXOGM-PHIMTYICSA-N
CC[C@]1(C)OC[C@H](CC(C)C)CO1
C11H22O2
null
null
(2s,5s)-2-ethyl-2-methyl-5-(2-methylpropyl)-1,3-dioxane
null
null
null
InChI=1S/C31H56N10O12/c1-6-15(4)23(32)29(52)40-20(13-42)28(51)38-19(11-21(44)45)27(50)37-17(8-7-9-35-31(33)34)26(49)41-24(16(5)43)30(53)39-18(10-14(2)3)25(48)36-12-22(46)47/h14-20,23-24,42-43H,6-13,32H2,1-5H3,(H,36,48)(H,37,50)(H,38,51)(H,39,53)(H,40,52)(H,41,49)(H,44,45)(H,46,47)(H4,33,34,35)/t15-,16+,17-,18-,19-,20-,...
ACBXRMHFUNOWQT-UCXHCKEJSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)N
C31H56N10O12
CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)O)N
(3S)-3-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
(3S)-3-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C30H25Cl2N5O.ClH/c1-20(38)30(21-7-3-2-4-8-21)15-17-36(18-16-30)28-26-29(34-19-33-28)37(23-13-11-22(31)12-14-23)27(35-26)24-9-5-6-10-25(24)32;/h2-14,19H,15-18H2,1H3;1H
ACBXWTOBSZWNRL-UHFFFAOYSA-N
Cl.CC(=O)C1(CCN(CC1)C1=C2N=C(N(C2=NC=N1)C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1)C1=CC=CC=C1
C30H26Cl3N5O
null
null
1-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-phenylpiperidin-4-yl}ethan-1-one hydrochloride
null
null
null
InChI=1S/C36H31BrN2O8/c1-15-30(42)27(17(3)40)32-29(31(15)43)36(4)25(47-32)14-24(41)26(33(36)44)16(2)38-22-10-5-6-11-23(22)39-34(45)19-9-7-8-18-21(37)13-12-20(28(18)19)35(39)46/h7-9,12-14,22-23,41-43H,5-6,10-11H2,1-4H3/b38-16+/t22-,23-,36+/m1/s1
ACCCYOWDEXSBTD-LZRFHULTSA-N
CC(=O)C1=C2OC3=CC(O)=C(\C(C)=N\[C@@H]4CCCC[C@H]4N4C(=O)C5=CC=CC6=C5C(=CC=C6Br)C4=O)C(=O)[C@]3(C)C2=C(O)C(C)=C1O
C36H31BrN2O8
null
null
3-[(1R,2R)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]cyclohexyl]-8-bromo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C18H18N2O.C2H2O4/c1-2-4-15-10-16(7-6-14(15)3-1)21-11-13-5-8-17-18(9-13)20-12-19-17;3-1(4)2(5)6/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,19,20);(H,3,4)(H,5,6)
ACCDIYCZOIJZED-UHFFFAOYSA-N
C1CC2=C(CC1COC3=CC4=CC=CC=C4C=C3)NC=N2.C(=O)(C(=O)O)O
C20H20N2O5
C1CC2=C(CC1COC3=CC4=CC=CC=C4C=C3)NC=N2.C(=O)(C(=O)O)O
6-(naphthalen-2-yloxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole;oxalic acid
6-[(naphthalen-2-yloxy)methyl]-4,5,6,7-tetrahydro-1H-1,3-benzodiazole; oxalic acid
null
null
null
InChI=1S/C28H34O2/c1-3-5-7-9-21-11-15-23(16-12-21)25-19-28(30)26(20-27(25)29)24-17-13-22(14-18-24)10-8-6-4-2/h11-20,29-30H,3-10H2,1-2H3
ACCLFSWPZKBORL-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)C2=CC(=C(C=C2O)C3=CC=C(C=C3)CCCCC)O
C28H34O2
CCCCCC1=CC=C(C=C1)C2=CC(=C(C=C2O)C3=CC=C(C=C3)CCCCC)O
2,5-bis(4-pentylphenyl)benzene-1,4-diol
4'-pentyl-4-(4-pentylphenyl)-[1,1'-biphenyl]-2,5-diol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000136","CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["Para-terphenyl","Biphenyl","Hydroquinone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen co...
{"wo":1,"ep":2,"us":1}
null
InChI=1S/C15H13F5N4O3S/c1-3-28(25,26)11-4-9(5-21)24(2)12(11)13-22-6-10(7-23-13)27-8-14(16,17)15(18,19)20/h4,6-7H,3,8H2,1-2H3
ACCRFDAEPRUICJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N(C)C(=C1)C#N)C1=NC=C(OCC(F)(F)C(F)(F)F)C=N1
C15H13F5N4O3S
null
null
4-(ethanesulfonyl)-1-methyl-5-[5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-1H-pyrrole-2-carbonitrile
null
null
null
InChI=1S/4C12H13N3.10ClH.20Cl.5Cu/c4*1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-8,15H,9-10H2;10*1H;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;20*-1;5*+2/p+10
ACCTWGVFWFOFTL-UHFFFAOYSA-X
[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].C(NCC1=CN=CC=C1)C1=CN=CC=C1.C(NCC1=CN=CC=C1)C1=CN=CC=C1.C(NCC1=CN=CC=C1)C1=CN=CC=C1.C(NCC1=CN=CC=C1)C1=CN=CC=C1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.[Cl-][Cu++]([Cl-])([Cl-])[Cl-].[Cl-][Cu++]([Cl-])([Cl-])[Cl-].[Cl-][Cu++]([Cl-])([Cl-])[Cl-].[Cl-][Cu++]([Cl-])([Cl-])[Cl-].[Cl-...
C48H72Cl30Cu5N12
null
null
null
null
null
null
InChI=1S/C24H24N6O3/c1-30(12-22(25)31)24-19-9-14(17-10-26-27-11-17)3-5-20(19)28-23(29-24)16-7-15-8-18(32-2)4-6-21(15)33-13-16/h3-6,8-11,16H,7,12-13H2,1-2H3,(H2,25,31)(H,26,27)
ACCUCMYMZXKQOU-UHFFFAOYSA-N
CN(CC(=O)N)C1=NC(=NC2=C1C=C(C=C2)C3=CNN=C3)C4CC5=C(C=CC(=C5)OC)OC4
C24H24N6O3
CN(CC(=O)N)C1=NC(=NC2=C1C=C(C=C2)C3=CNN=C3)C4CC5=C(C=CC(=C5)OC)OC4
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]acetamide
2-{[2-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl](methyl)amino}acetamide
null
{"wo":1}
null
InChI=1S/C25H31Cl2N3O3/c1-16(28-25(33)29-22-5-3-4-19(13-22)17(2)31)24(32)15-30-10-8-18(9-11-30)12-20-6-7-21(26)14-23(20)27/h3-7,13-14,16,18,24,32H,8-12,15H2,1-2H3,(H2,28,29,33)
ACCUMXITLVHRPA-UHFFFAOYSA-N
CC(NC(=O)NC1=CC(=CC=C1)C(C)=O)C(O)CN1CCC(CC2=C(Cl)C=C(Cl)C=C2)CC1
C25H31Cl2N3O3
null
null
3-(3-acetylphenyl)-1-(4-{4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl}-3-hydroxybutan-2-yl)urea
null
null
null
InChI=1S/C21H19IN2O3S/c1-6-14-16(13-10-11(4)9-12(5)19(13)28-14)17-18(27-15(25)7-2)20(22)23-24(8-3)21(17)26/h1,9-10H,7-8H2,2-5H3
ACCZKQNWKJXFSU-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)CC)=C(C2=C(SC3=C(C)C=C(C)C=C23)C#C)C1=O
C21H19IN2O3S
null
null
1-ethyl-5-(2-ethynyl-5,7-dimethyl-1-benzothiophen-3-yl)-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H13F3N.BrH/c18-17(19,20)16-7-5-13(6-8-16)11-21-10-9-14-3-1-2-4-15(14)12-21;/h1-10,12H,11H2;1H/q+1;/p-1
ACDCKOWOWLXGQJ-UHFFFAOYSA-M
[Br-].FC(F)(F)C1=CC=C(C[N+]2=CC3=C(C=CC=C3)C=C2)C=C1
C17H13BrF3N
null
null
2-{[4-(trifluoromethyl)phenyl]methyl}isoquinolin-2-ium bromide
null
null
null
InChI=1S/C32H28FN7O/c33-27-9-5-4-8-24(27)23-10-11-35-31-25(23)15-28(38-31)30-26-14-21(17-36-32(26)40-39-30)20-13-22(18-34-16-20)37-29(41)12-19-6-2-1-3-7-19/h4-5,8-11,13-19H,1-3,6-7,12H2,(H,35,38)(H,37,41)(H,36,39,40)
ACDDGPMCWNTWLU-UHFFFAOYSA-N
C1CCC(CC1)CC(=O)NC2=CN=CC(=C2)C3=CC4=C(NN=C4N=C3)C5=CC6=C(C=CN=C6N5)C7=CC=CC=C7F
C32H28FN7O
C1CCC(CC1)CC(=O)NC2=CN=CC(=C2)C3=CC4=C(NN=C4N=C3)C5=CC6=C(C=CN=C6N5)C7=CC=CC=C7F
2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
2-cyclohexyl-N-(5-{3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl}pyridin-3-yl)acetamide
null
null
null
InChI=1S/C30H37F5O3/c1-3-4-18-5-7-19(8-6-18)24-12-10-21(16-37-24)23-11-9-20(27(32)28(23)33)15-22(31)17-38-26-14-13-25(36-2)29(34)30(26)35/h9,11,13-14,18-19,21-22,24H,3-8,10,12,15-17H2,1-2H3/t18-,19-,21-,22?,24+/m0/s1
ACDFSQQHPKMEJD-BHYGQLKGSA-N
[H][C@@]1(CC[C@H](CCC)CC1)[C@@]1([H])CC[C@@H](CO1)C1=C(F)C(F)=C(CC(F)COC2=C(F)C(F)=C(OC)C=C2)C=C1
C30H37F5O3
null
null
(2R,5R)-5-{4-[3-(2,3-difluoro-4-methoxyphenoxy)-2-fluoropropyl]-2,3-difluorophenyl}-2-[(1s,4R)-4-propylcyclohexyl]oxane
null
null
null
InChI=1S/C14H11FN2O2S2/c1-10-6-7-14(20-10)21(18,19)17-13(8-9-16-17)11-4-2-3-5-12(11)15/h2-9H,1H3
ACDHMCPOOUZBJN-UHFFFAOYSA-N
CC1=CC=C(S1)[S](=O)(=O)N1N=CC=C1C1=C(F)C=CC=C1
C14H11FN2O2S2
null
null
5-(2-fluorophenyl)-1-[(5-methylthiophen-2-yl)sulfonyl]-1H-pyrazole
null
null
null
InChI=1S/C23H22F3N3O3/c24-23(25,26)20-12-21(27-28-22(20)31-15-16-7-3-1-4-8-16)29-13-19(11-17(29)14-30)32-18-9-5-2-6-10-18/h1-10,12,17,19,30H,11,13-15H2/t17-,19-/m0/s1
ACDLBTKQINTNAZ-HKUYNNGSSA-N
OC[C@@H]1C[C@@H](CN1C1=CC(=C(OCC2=CC=CC=C2)N=N1)C(F)(F)F)OC1=CC=CC=C1
C23H22F3N3O3
OCC1CC(CN1C1=CC(=C(OCC2=CC=CC=C2)N=N1)C(F)(F)F)OC1=CC=CC=C1
null
[(2S,4S)-1-[6-(benzyloxy)-5-(trifluoromethyl)pyridazin-3-yl]-4-phenoxypyrrolidin-2-yl]methanol
null
null
null
InChI=1S/C21H25NO5/c1-12-6-7-17(26-13(2)23)20(3,4)21(12)10-15-8-14(19(24)25-5)9-16(11-22)18(15)27-21/h8-9,12,17H,6-7,10H2,1-5H3/t12-,17+,21+/m0/s1
ACDLEKPXLOBDOR-QUVZQLHQSA-N
COC(=O)C1=CC(C#N)=C2O[C@]3(CC2=C1)[C@@H](C)CC[C@@H](OC(C)=O)C3(C)C
C21H25NO5
COC(=O)C1=CC(C#N)=C2OC3(CC2=C1)C(C)CCC(OC(C)=O)C3(C)C
null
methyl (2R,3'R,6'S)-3'-(acetyloxy)-7-cyano-2',2',6'-trimethyl-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate
null
null
null
InChI=1S/C25H22ClN3O2.C2H6O/c1-29(2)19-14-12-18(13-15-19)25(30)28-27-16-21-23(26)20-10-6-7-11-22(20)31-24(21)17-8-4-3-5-9-17;1-2-3/h3-16,24H,1-2H3,(H,28,30);3H,2H2,1H3/b27-16+;
ACDVPVIOZNDAJI-JTCQIRNMSA-N
CCO.CN(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=C(Cl)C2=CC=CC=C2OC1C1=CC=CC=C1
C27H28ClN3O3
null
null
N'-[(1E)-(4-chloro-2-phenyl-2H-chromen-3-yl)methylidene]-4-(dimethylamino)benzohydrazide; ethanol
null
null
null
InChI=1S/C24H19ClF3N5O3/c1-13-17(12-33(32-13)24(26,27)28)16-11-19(35-2)15(10-20(16)36-3)14-6-4-5-7-18(14)31-23(34)21-22(25)30-9-8-29-21/h4-12H,1-3H3,(H,31,34)
ACDWZUFWBYDOJW-UHFFFAOYSA-N
COC1=CC(=C(OC)C=C1C1=CN(N=C1C)C(F)(F)F)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1
C24H19ClF3N5O3
null
null
3-chloro-N-{2',5'-dimethoxy-4'-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]-[1,1'-biphenyl]-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C17H18ClNO2.ClH/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14;/h1-7,9-10,16H,8,11-12,19H2;1H
ACEBSIPNCHNARS-UHFFFAOYSA-N
Cl.NC(CCC1=CC=C(Cl)C=C1)C(=O)OCC1=CC=CC=C1
C17H19Cl2NO2
null
null
benzyl 2-amino-4-(4-chlorophenyl)butanoate hydrochloride
null
null
null
InChI=1S/C15H9Cl2FO4.2C12H27N/c16-8-2-4-12(18)9(6-8)7-1-3-11(17)10(5-7)13(14(19)20)15(21)22;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-6,13H,(H,19,20)(H,21,22);2*4-12H2,1-3H3
ACEHOGVUPYFFFU-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=C(Cl)C=CC(=C1)C1=C(F)C=CC(Cl)=C1.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
C39H63Cl2FN2O4
null
null
2-{4,5'-dichloro-2'-fluoro-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(tributylamine)
null
null
null
InChI=1S/C31H27F3O5/c32-31(33,34)29(37,27(35)21-38-28(36)23-13-5-1-6-14-23)22-39-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,35,37H,21-22H2/t27-,29-/m1/s1
ACEMMFGMWOXEIO-JYWUSEGQSA-N
O[C@H](COC(=O)C1=CC=CC=C1)[C@](O)(COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F
C31H27F3O5
OC(COC(=O)C1=CC=CC=C1)C(O)(COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F
null
(2R,3R)-2,3-dihydroxy-3-(trifluoromethyl)-4-(triphenylmethoxy)butyl benzoate
null
null
null
InChI=1S/C32H31NO3/c1-35-28-21-17-27(18-22-28)33-31(30(32(33)34)14-8-13-24-9-4-2-5-10-24)26-15-19-29(20-16-26)36-23-25-11-6-3-7-12-25/h2-7,9-12,15-22,30-31H,8,13-14,23H2,1H3/t30-,31-/m1/s1
ACEMOVJFTMELJX-FIRIVFDPSA-N
COC1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)CCCC3=CC=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5
C32H31NO3
COC1=CC=C(C=C1)N2C(C(C2=O)CCCC3=CC=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5
(3R,4S)-1-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
{"alternativeParents":["CHEMONTID:0002200","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000170","intermediateNodes":[...
null
null
InChI=1S/C20H13F8N3O5S/c1-37(34,35)14-5-11(10-2-3-12(21)13(22)4-10)7-29-17(14)30-9-31(33)16(6-15(30)32)36-8-19(24,25)18(23)20(26,27)28/h2-7,9,18H,8H2,1H3
ACERHTNJZUTIQF-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(F)=C(F)C=C1)N1C=[N](=O)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C20H13F8N3O5S
null
null
3-[5-(3,4-difluorophenyl)-3-methanesulfonylpyridin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-3,4-dihydro-1λ⁵-pyrimidine-1,4-dione
null
null
null
InChI=1S/C19H16BrClFNO2/c20-14-7-5-13(6-8-14)17(12-23)15(9-10-25-19(24)11-21)16-3-1-2-4-18(16)22/h1-8,15,17H,9-11H2/t15-,17+/m1/s1
ACERQULEMCQKHM-XELGSYHNSA-N
FC1=C(C=CC=C1)[C@@H](CCOC(=O)CCl)[C@@H](C#N)C1=CC=C(Br)C=C1
C19H16BrClFNO2
null
null
(3S,4R)-4-(4-bromophenyl)-4-cyano-3-(2-fluorophenyl)butyl 2-chloroacetate
null
null
null
InChI=1S/C25H18F3NO5/c26-18-5-1-14(2-6-18)9-22(24(30)31)29-25(32)33-13-19-11-17-10-15(4-8-23(17)34-19)16-3-7-20(27)21(28)12-16/h1-8,10-12,22H,9,13H2,(H,29,32)(H,30,31)/t22-/m1/s1
ACERTOQMZJMJRN-JOCHJYFZSA-N
C1=CC(=CC=C1C[C@H](C(=O)O)NC(=O)OCC2=CC3=C(O2)C=CC(=C3)C4=CC(=C(C=C4)F)F)F
C25H18F3NO5
C1=CC(=CC=C1CC(C(=O)O)NC(=O)OCC2=CC3=C(O2)C=CC(=C3)C4=CC(=C(C=C4)F)F)F
(2R)-2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
(2R)-2-[({[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
{"alternativeParents":["CHEMONTID:0002584","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000151...
{"ca":1,"cn":2,"ep":1,"in":1,"no":2,"us":6,"wo":1}
null
InChI=1S/C22H22BrF7N4O3S2/c1-4-33(5-2)39(36,37)17-7-6-8-31-18(17)34-12-32(3)15-10-14(23)16(9-13(15)19(34)35)38-11-20(24,25)21(26,27)22(28,29)30/h6-10H,4-5,11-12H2,1-3H3
ACEYHYUVYWJGHX-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=CC=C1)N1CN(C)C2=CC(Br)=C(SCC(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C22H22BrF7N4O3S2
null
null
2-{7-bromo-6-[(2,2,3,3,4,4,4-heptafluorobutyl)sulfanyl]-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N,N-diethylpyridine-3-sulfonamide
null
null
null
InChI=1S/C19H22ClF3N2O7S/c1-3-17(26)32-10-25(33(28,29)19(21,22)23)15-7-14(11(2)6-13(15)20)24-5-4-16(18(24)27)31-9-12-8-30-12/h6-7,12,16H,3-5,8-10H2,1-2H3
ACEZRJLSAJGQBI-UHFFFAOYSA-N
CCC(=O)OCN(C1=CC(N2CCC(OCC3CO3)C2=O)=C(C)C=C1Cl)[S](=O)(=O)C(F)(F)F
C19H22ClF3N2O7S
null
null
[N-(2-chloro-4-methyl-5-{3-[(oxiran-2-yl)methoxy]-2-oxopyrrolidin-1-yl}phenyl)trifluoromethanesulfonamido]methyl propanoate
null
null
null