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chemical-structure

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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/C25H27F4N5O3/c1-3-5-23(35)36-11-9-16(2)31-22-13-17(12-21(26)34-22)20-8-10-30-24(33-20)32-18-6-4-7-19(14-18)37-15-25(27,28)29/h4,6-8,10,12-14,16H,3,5,9,11,15H2,1-2H3,(H,31,34)(H,30,32,33)
AEHCOFGXYPQWCN-UHFFFAOYSA-N
CCCC(=O)OCCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C25H27F4N5O3
CCCC(=O)OCCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
null
3-{[6-fluoro-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}butyl butanoate
null
null
null
InChI=1S/C19H13F10N5OS/c1-7(31-16(35)13-15(19(27,28)29)32-8(2)36-13)3-10-4-11(17(21,22)23)12(14(33-10)18(24,25)26)34-6-9(20)5-30-34/h4-7H,3H2,1-2H3,(H,31,35)
AEHDUCIRTLIHRD-UHFFFAOYSA-N
CC(CC1=NC(=C(N2C=C(F)C=N2)C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C19H13F10N5OS
null
null
N-{1-[5-(4-fluoro-1H-pyrazol-1-yl)-4,6-bis(trifluoromethyl)pyridin-2-yl]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C22H23ClN2O4/c1-5-11-25-22(27)19(20(21(24-25)28-4)29-17(26)6-2)18-13(3)7-8-14-12-15(23)9-10-16(14)18/h7-10,12H,5-6,11H2,1-4H3
AEHDVEWSQZYKAP-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)CC)=C(C1=O)C1=C(C)C=CC2=C1C=CC(Cl)=C2
C22H23ClN2O4
null
null
5-(6-chloro-2-methylnaphthalen-1-yl)-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C15H14N4O2/c1-10-7-15(19-21-10)18-14-8-12(16-9-17-14)11-5-3-4-6-13(11)20-2/h3-9H,1-2H3,(H,16,17,18,19)
AEHOPPAJEVKYJN-UHFFFAOYSA-N
CC1=CC(=NO1)NC2=NC=NC(=C2)C3=CC=CC=C3OC
C15H14N4O2
CC1=CC(=NO1)NC2=NC=NC(=C2)C3=CC=CC=C3OC
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
6-(2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidin-4-amine
null
{"ep":3,"jp":1,"us":3,"wo":3}
null
InChI=1S/C27H35F2NOS2/c1-6-8-10-19(3)26(9-7-2)33-27(30-24-13-11-21(28)18-23(24)29)15-16-32-22-12-14-25(31-5)20(4)17-22/h11-19,26H,6-10H2,1-5H3/b16-15+,30-27?
AEHRGIJHCVYLOW-CNDLKILGSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC(C)=C(OC)C=C1)=NC1=C(F)C=C(F)C=C1
C27H35F2NOS2
null
null
(2E)-N-(2,4-difluorophenyl)-3-[(4-methoxy-3-methylphenyl)sulfanyl]-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H15N5OS/c1-14-10-20(28-13-14)21(27)23-17-6-4-16(5-7-17)19-12-26(25-24-19)18-8-2-15(11-22)3-9-18/h2-10,12-13H,1H3,(H,23,27)
AEHURNJJTFQJHF-UHFFFAOYSA-N
CC1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C3=CN(N=N3)C4=CC=C(C=C4)C#N
C21H15N5OS
CC1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C3=CN(N=N3)C4=CC=C(C=C4)C#N
N-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
N-{4-[1-(4-cyanophenyl)-1H-1,2,3-triazol-4-yl]phenyl}-4-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C27H34N6/c1-7-9-14-32(8-2)21-11-10-20(19(3)15-21)16-22-24-18-30-26(23-17-28-12-13-29-23)33(24)31-25(22)27(4,5)6/h10-13,15-18H,7-9,14H2,1-6H3
AEHYCJJQIJJWRV-UHFFFAOYSA-N
CCCCN(CC)C1=CC(C)=C(C=C2C3=CN=C(N3N=C2C(C)(C)C)C2=NC=CN=C2)C=C1
C27H34N6
CCCCN(CC)C1=CC(C)=C(C=C2C3=CN=C(N3N=C2C(C)(C)C)C2=NC=CN=C2)C=C1
null
N-butyl-4-{[2-tert-butyl-6-(pyrazin-2-yl)-3H-imidazo[1,5-b]pyrazol-3-ylidene]methyl}-N-ethyl-3-methylaniline
null
null
null
InChI=1S/C33H44N2O3/c1-30(2)13-14-31(3,4)27-16-21(9-12-26(27)30)15-24(36)18-23-17-22(28-34-32(5,6)19-37-28)10-11-25(23)29-35-33(7,8)20-38-29/h9-12,16-17,24,36H,13-15,18-20H2,1-8H3
AEHYYBPPYZWAIV-UHFFFAOYSA-N
CC1(C)COC(=N1)C1=CC(CC(O)CC2=CC=C3C(=C2)C(C)(C)CCC3(C)C)=C(C=C1)C1=NC(C)(C)CO1
C33H44N2O3
null
null
1-[2,5-bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-ol
null
null
null
InChI=1S/C10H14N2SSi/c1-13-10-11-7-5-9(12-10)6-8-14(2,3)4/h5,7H,1-4H3
AEHZGEDBUHMEKM-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=NC(=NC=C1)SC
C10H14N2SSi
C[Si](C)(C)C#CC1=NC(=NC=C1)SC
trimethyl-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]silane
2-(methylsulfanyl)-4-[2-(trimethylsilyl)ethynyl]pyrimidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000075","CHEMONTID:0004144","CHEMONTID:0003867","CHEMONTID:0003260","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Aryl thioether","Alkylarylthioether","Pyrimidine","Heteroaromatic compound",...
{"jp":1,"wo":3,"ep":1,"us":3}
null
InChI=1S/C19H14BrF3N6O3/c1-10-16(32-9-24-10)11-6-7-15(25-17(11)20)31-8-12-13(19(21,22)23)4-3-5-14(12)29-18(30)28(2)26-27-29/h3-7,9H,8H2,1-2H3
AEHZLIOLJXKJNJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=C(C)N=CO3)C(Br)=N2)C(=CC=C1)C(F)(F)F
C19H14BrF3N6O3
null
null
1-[2-({[6-bromo-5-(4-methyl-1,3-oxazol-5-yl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21FN4O7S2/c20-18-12(2-4-16(25)19(18)24-11-17(26)21-32(24,27)28)1-3-13-14-9-23(10-15(13)14)33(29,30)22-5-7-31-8-6-22/h2,4,13-15,25H,5-11H2,(H,21,26)/t13-,14-,15+
AEIAJFKWNHAZMH-QKDCVEJESA-N
[H][C@@]12CN(C[C@]1([H])[C@H]2C#CC1=C(F)C(N2CC(=O)N[S]2(=O)=O)=C(O)C=C1)[S](=O)(=O)N1CCOCC1
C19H21FN4O7S2
[H]C12CN(CC1([H])C2C#CC1=C(F)C(N2CC(=O)NS2(=O)=O)=C(O)C=C1)S(=O)(=O)N1CCOCC1
null
5-(2-fluoro-6-hydroxy-3-{2-[(1R,5S,6S)-3-(morpholine-4-sulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl}phenyl)-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
null
null
null
InChI=1S/C27H26F5N7O2/c1-15-12-37(7-8-38(15)25(40)41-26(3,4)27(30,31)32)23-21-20(22-16(2)33-5-6-34-22)13-39(24(21)36-14-35-23)19-10-17(28)9-18(29)11-19/h5-6,9-11,13-15H,7-8,12H2,1-4H3/t15-/m1/s1
AEIJEUXUDUEDJH-OAHLLOKOSA-N
C[C@@H]1CN(CCN1C(=O)OC(C)(C)C(F)(F)F)C2=NC=NC3=C2C(=CN3C4=CC(=CC(=C4)F)F)C5=NC=CN=C5C
C27H26F5N7O2
CC1CN(CCN1C(=O)OC(C)(C)C(F)(F)F)C2=NC=NC3=C2C(=CN3C4=CC(=CC(=C4)F)F)C5=NC=CN=C5C
(1,1,1-trifluoro-2-methylpropan-2-yl) (2R)-4-[7-(3,5-difluorophenyl)-5-(3-methylpyrazin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
1,1,1-trifluoro-2-methylpropan-2-yl (2R)-4-[7-(3,5-difluorophenyl)-5-(3-methylpyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
null
null
null
InChI=1S/C28H21ClN6O6S/c1-40-27(37)17-5-3-4-16-22(23(33-24(16)17)14-6-9-21-18(12-14)25(30)34-41-21)26(36)32-20-8-7-15(13-19(20)29)35-11-10-31-28(35)42(2,38)39/h3-13,33H,1-2H3,(H2,30,34)(H,32,36)
AEIJKYOAAJMRJO-UHFFFAOYSA-N
COC(=O)C1=C2NC(=C(C(=O)NC3=C(Cl)C=C(C=C3)N3C=CN=C3[S](C)(=O)=O)C2=CC=C1)C1=CC=C2ON=C(N)C2=C1
C28H21ClN6O6S
null
null
methyl 2-(3-amino-1,2-benzoxazol-5-yl)-3-{[2-chloro-4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]carbamoyl}-1H-indole-7-carboxylate
null
null
null
InChI=1S/C12H15NO3/c1-8-11(16-12(14)13(8)2)9-4-6-10(15-3)7-5-9/h4-8,11H,1-3H3/t8-,11+/m1/s1
AEIKOJOHWNPKMD-NZXDKVMZSA-N
COC1=CC=C(C=C1)[C@H]1OC(=O)N(C)[C@@H]1C
C12H15NO3
COC1=CC=C(C=C1)C1OC(=O)N(C)C1C
null
(4R,5R)-5-(4-methoxyphenyl)-3,4-dimethyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C26H28N2O/c27-18-25(29)28(19-21-11-5-2-6-12-21)26-23(17-20-9-3-1-4-10-20)16-15-22-13-7-8-14-24(22)26/h1-14,23,26H,15-19,27H2/t23-,26-/m1/s1
AEIKYAWSFNGTIN-MKNUCDGGSA-N
NCC(=O)N(CC1=CC=CC=C1)[C@@H]1[C@@H](CC2=CC=CC=C2)CCC2=CC=CC=C12
C26H28N2O
NCC(=O)N(CC1=CC=CC=C1)C1C(CC2=CC=CC=C2)CCC2=CC=CC=C12
null
2-amino-N-benzyl-N-[(1R,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
null
null
null
InChI=1S/C17H20N2O6S/c1-17(2)6-11(20)13(12(21)7-17)14(22)10-8-18-16(26(3,24)25)19(15(10)23)9-4-5-9/h8-9,20H,4-7H2,1-3H3
AEIPJHGWQUAOFY-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=CN=C(N(C3CC3)C2=O)[S](C)(=O)=O)C(=O)C1
C17H20N2O6S
null
null
3-cyclopropyl-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-methanesulfonyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H20ClFN8O4/c1-12(32)28(2)19-16(7-9-24-20(19)34-4)30-10-8-17(25-30)35-11-13-14(22)5-6-15(23)18(13)31-21(33)29(3)26-27-31/h5-10H,11H2,1-4H3
AEIQSPQISRWOIG-UHFFFAOYSA-N
COC1=C(N(C)C(C)=O)C(=CC=N1)N1C=CC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2Cl)=N1
C21H20ClFN8O4
null
null
N-[4-(3-{[6-chloro-3-fluoro-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-2-methoxypyridin-3-yl]-N-methylacetamide
null
null
null
InChI=1S/C21H17ClN2O/c22-17-13-11-16(12-14-17)20-21(25)19(15-7-3-1-4-8-15)23-24(20)18-9-5-2-6-10-18/h1-14,20-21,25H/t20-,21+/m0/s1
AEIRFPVFYLWWCL-VJOGAFQXSA-N
O[C@H]1[C@@H](N(N=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C21H17ClN2O
OC1C(N(N=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
(4S,5S)-5-(4-chlorophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-ol
null
null
null
InChI=1S/C22H27N5O8S/c1-6-10-27(14(3)28)15-8-9-16(20(29)35-11-7-2)17(12-15)36(31,32)26-22(30)25-21-23-18(33-4)13-19(24-21)34-5/h6,8-9,12-13H,1,7,10-11H2,2-5H3,(H2,23,24,25,26,30)
AEIUMKQOOLDDBD-UHFFFAOYSA-N
CCCOC(=O)C1=C(C=C(C=C1)N(CC=C)C(C)=O)[S](=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1
C22H27N5O8S
CCCOC(=O)C1=C(C=C(C=C1)N(CC=C)C(C)=O)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1
null
propyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-[N-(prop-2-en-1-yl)acetamido]benzoate
null
null
null
InChI=1S/C24H21F3N4O2S/c1-13(19-12-28-14(2)34-19)31-15(3)30(4)22(32)21(23(31)33)17-7-5-6-16(10-17)18-8-9-20(29-11-18)24(25,26)27/h5-13H,1-4H3
AEJALBLMPUAUEQ-UHFFFAOYSA-N
CC(C1=CN=C(C)S1)[N+]1=C(C)N(C)C(=O)[C-](C2=CC(=CC=C2)C2=CN=C(C=C2)C(F)(F)F)C1=O
C24H21F3N4O2S
null
null
2,3-dimethyl-1-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-5-{3-[6-(trifluoromethyl)pyridin-3-yl]phenyl}-3,4,5,6-tetrahydropyrimidin-1-ium-5-ide
null
null
null
InChI=1S/C30H36O8/c1-18(11-12-19-9-7-6-8-10-19)23(31)20-13-15-21(16-14-20)27(32)34-25-24(22-17-33-29(2,3)36-22)35-28-26(25)37-30(4,5)38-28/h6-10,13-16,22-26,28,31H,1,11-12,17H2,2-5H3/t22-,23+,24-,25+,26-,28-/m1/s1
AEJBCJXCTQNXQP-MJQRMSHBSA-N
[H][C@@]1(COC(C)(C)O1)[C@@]1([H])O[C@]2([H])OC(C)(C)O[C@]2([H])[C@H]1OC(=O)C1=CC=C(C=C1)[C@@H](O)C(=C)CCC1=CC=CC=C1
C30H36O8
[H]C1(COC(C)(C)O1)C1([H])OC2([H])OC(C)(C)OC2([H])C1OC(=O)C1=CC=C(C=C1)C(O)C(=C)CCC1=CC=CC=C1
null
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 4-[(1S)-1-hydroxy-2-methylidene-4-phenylbutyl]benzoate
null
null
null
InChI=1S/C29H53N9O9/c1-5-15(3)23(37-22(41)14-31)27(44)36-19(13-21(33)40)26(43)38-24(16(4)6-2)28(45)34-17(9-7-8-12-30)25(42)35-18(29(46)47)10-11-20(32)39/h15-19,23-24H,5-14,30-31H2,1-4H3,(H2,32,39)(H2,33,40)(H,34,45)(H,35,42)(H,36,44)(H,37,41)(H,38,43)(H,46,47)/t15-,16-,17-,18-,19-,23-,24-/m0/s1
AEJCFTCJTSLCSS-ZYCZNCTCSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C29H53N9O9
null
null
(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-carbamoylpropanamido]-3-methylpentanamido]hexanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C17H21F3NO10P.K/c1-10(17(18,19)20)13(23)14(24)30-15(11-6-4-3-5-7-11)31-16(25)21(8-12(22)29-2)9-32(26,27)28;/h3-7,10,13,15,23H,8-9H2,1-2H3,(H2,26,27,28);
AEJDOGLWVPDZLI-UHFFFAOYSA-N
[K].COC(=O)CN(C[P](O)(O)=O)C(=O)OC(OC(=O)C(O)C(C)C(F)(F)F)C1=CC=CC=C1
C17H21F3KNO10P
null
null
{[(2-methoxy-2-oxoethyl)({phenyl[(4,4,4-trifluoro-2-hydroxy-3-methylbutanoyl)oxy]methoxy}carbonyl)amino]methyl}phosphonic acid potassium
null
null
null
InChI=1S/C38H32BNO2/c1-37(2)38(3,4)42-39(41-37)34-24-28(20-23-29(34)25-12-6-5-7-13-25)40-35-30-16-10-8-14-26(30)18-21-32(35)33-22-19-27-15-9-11-17-31(27)36(33)40/h5-24H,1-4H3
AEJHYPLCZXTCGO-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=C(C=CC(=C1)N1C2=C3C=CC=CC3=CC=C2C2=CC=C3C=CC=CC3=C12)C1=CC=CC=C1
C38H32BNO2
null
null
12-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-yl]-12-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
null
null
null
InChI=1S/C18H13F2NO3/c1-13(7-8-14-5-3-2-4-6-14)18(19,20)17(22)15-9-11-16(12-10-15)21(23)24/h2-6,9-12,17,22H,1H2
AEJIEOHFSNRROD-UHFFFAOYSA-N
OC(C1=CC=C(C=C1)[N](=O)=O)C(F)(F)C(=C)C#CC1=CC=CC=C1
C18H13F2NO3
null
null
2,2-difluoro-3-methylidene-1-(4-nitrophenyl)-5-phenylpent-4-yn-1-ol
null
null
null
InChI=1S/C23H27N3O3S/c1-5-27-21-14-26(4)25-22(21)17-11-12-20(16(3)13-17)29-15-18-9-7-8-10-19(18)24-23(30)28-6-2/h7-14H,5-6,15H2,1-4H3,(H,24,30)
AEJMNFYARBHPSU-UHFFFAOYSA-N
CCOC(=S)NC1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C=C2OCC)C=CC=C1
C23H27N3O3S
null
null
N-(2-{[4-(4-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}phenyl)ethoxycarbothioamide
null
null
null
InChI=1S/C20H22IN3O/c21-18-6-2-1-5-17(18)20(25)24(23-13-3-4-14-23)19(15-7-8-15)16-9-11-22-12-10-16/h1-2,5-6,9-12,15,19H,3-4,7-8,13-14H2
AEJNJCIXHHTSHY-UHFFFAOYSA-N
IC1=C(C=CC=C1)C(=O)N(C(C1CC1)C1=CC=NC=C1)N1CCCC1
C20H22IN3O
null
null
N-[cyclopropyl(pyridin-4-yl)methyl]-2-iodo-N-(pyrrolidin-1-yl)benzamide
null
null
null
InChI=1S/C22H15N5/c1-2-14-8-16-4-6-18(26-16)10-22-20-12-23-11-19(20)21(27-22)9-17-5-3-15(25-17)7-13(1)24-14/h1-12,23-24,27H/b15-7-,16-8-,21-9-,22-10-
AEJNZIQYCNTJPC-SGCOVXCYSA-N
N1C=C2\C3=C\C4=N\C(\C=C4)=C/C4=CC=C(N4)\C=C4\C=CC(\C=C(/N3)C2=C1)=N4
C22H15N5
N1C=C2C3=CC4=NC(C=C4)=CC4=CC=C(N4)C=C4C=CC(C=C(N3)C2=C1)=N4
null
21,24,25,26,27-pentaazahexacyclo[16.5.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²³]heptacosa-1,3(27),4,6,8,10,12,14,16(25),17,19,22-dodecaene
null
null
null
InChI=1S/C54H35FN2O/c55-41-26-32-51-50(34-41)47-31-25-40(37-13-5-2-6-14-37)33-52(47)57(51)45-16-9-15-44(35-45)56(42-27-21-38(22-28-42)36-11-3-1-4-12-36)43-29-23-39(24-30-43)46-18-10-19-49-48-17-7-8-20-53(48)58-54(46)49/h1-35H
AEJRMMYABPFQMW-UHFFFAOYSA-N
FC1=CC=C2N(C3=CC(=CC=C3C2=C1)C1=CC=CC=C1)C1=CC(=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C54H35FN2O
null
null
N-[3-(6-fluoro-2-phenyl-9H-carbazol-9-yl)phenyl]-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C18H13Cl2F3N6O6S/c1-8(25-16(30)9-5-10(19)7-11(6-9)35-36(2,33)34)13-14(29(31)32)15(20)27-28(13)17-24-4-3-12(26-17)18(21,22)23/h3-8H,1-2H3,(H,25,30)/t8-/m1/s1
AEKGTIRBRAWKEE-MRVPVSSYSA-N
C[C@@H](NC(=O)C1=CC(O[S](C)(=O)=O)=CC(Cl)=C1)C1=C(C(Cl)=NN1C1=NC=CC(=N1)C(F)(F)F)[N](=O)=O
C18H13Cl2F3N6O6S
null
null
3-chloro-5-{[(1R)-1-{3-chloro-4-nitro-1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-5-yl}ethyl]carbamoyl}phenyl methanesulfonate
null
null
null
InChI=1S/C23H16ClF5N6O/c1-10-17(14-4-5-31-16-6-12(24)2-3-13(14)16)22(34-8-11(9-34)19(36)23(27,28)29)35-21(32-10)15(7-30)18(33-35)20(25)26/h2-6,11,19-20,36H,8-9H2,1H3/t19-/m1/s1
AEKNYEXWRDEEKN-LJQANCHMSA-N
CC1=NC2=C(C#N)C(=NN2C(N2CC(C2)[C@@H](O)C(F)(F)F)=C1C1=CC=NC2=C1C=CC(Cl)=C2)C(F)F
C23H16ClF5N6O
CC1=NC2=C(C#N)C(=NN2C(N2CC(C2)C(O)C(F)(F)F)=C1C1=CC=NC2=C1C=CC(Cl)=C2)C(F)F
null
6-(7-chloroquinolin-4-yl)-2-(difluoromethyl)-5-methyl-7-{3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-1-yl}pyrazolo[1,5-a]pyrimidine-3-carbonitrile
null
null
null
InChI=1S/C20H18BrFN6O3S/c1-26-20(29)28(25-24-26)15-5-4-6-17(32-3)13(15)10-31-16-8-7-12(9-14(16)21)27-11-23-18(22)19(27)30-2/h4-9,11H,10H2,1-3H3
AEKPPEBRLZZHKM-UHFFFAOYSA-N
COC1=C(F)N=CN1C1=CC(Br)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C20H18BrFN6O3S
null
null
1-(2-{[2-bromo-4-(4-fluoro-5-methoxy-1H-imidazol-1-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H35ClN6O/c33-28-12-10-23(11-13-28)17-24-5-4-15-39(22-24)16-14-32(19-26-6-1-2-7-27(26)20-32)36-31(40)35-29-9-3-8-25(18-29)30-21-34-38-37-30/h1-3,6-13,18,21,24H,4-5,14-17,19-20,22H2,(H,34,37,38)(H2,35,36,40)
AEKPQTWNFIWRBJ-UHFFFAOYSA-N
ClC1=CC=C(CC2CCCN(CCC3(CC4=CC=CC=C4C3)NC(=O)NC3=CC(=CC=C3)C3=CN=NN3)C2)C=C1
C32H35ClN6O
null
null
3-[2-(2-{3-[(4-chlorophenyl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]-1-[3-(1H-1,2,3-triazol-5-yl)phenyl]urea
null
null
null
InChI=1S/C10H13NO5/c1-5(12)11-7-4-6(13)8-9(16-8)10(7,14-2)15-3/h4,8-9H,1-3H3,(H,11,12)
AEKRMLLNIRYWEP-UHFFFAOYSA-N
COC1(OC)C2OC2C(=O)C=C1NC(C)=O
C10H13NO5
CC(=O)NC1=CC(=O)C2C(C1(OC)OC)O2
N-(5,5-dimethoxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-4-yl)acetamide
N-{2,2-dimethoxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}acetamide
{"alternativeparents":["CHEMONTID:0004325","CHEMONTID:0003890","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:00...
null
null
InChI=1S/C18H20N2O3.C9H10Cl2N2O2/c1-9(2)16-17(21)15(18(22)20(5)19-16)14-11(4)23-13-7-6-10(3)8-12(13)14;1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h6-9,21H,1-5H3;3-5H,1-2H3,(H,12,14)
AEKVCOGKMBQMTF-UHFFFAOYSA-N
CON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1.CC(C)C1=NN(C)C(=O)C(C2=C(C)OC3=CC=C(C)C=C23)=C1O
C27H30Cl2N4O5
null
null
1-(3,4-dichlorophenyl)-3-methoxy-3-methylurea; 4-(2,5-dimethyl-1-benzofuran-3-yl)-5-hydroxy-2-methyl-6-(propan-2-yl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/3C48H36N4O4.2Mn.2O.Ru/c3*1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;;;;/h3*5-28H,1-4H3;;;;;/q3*-2;;;2*-2;+10/b3*45-37-,45-38?,46-39-,46-41?,47-40-,47-42?,48-43-,48-44?...
AEKVRQAQSCGNHF-VQMYVWDUSA-N
COC1=CC=C(C=C1)C1=C2C=CC3=[N]2[Mn]24([O--][Ru+10]567([O--][Mn]89%10[N-]%11C%12=CC=C%11C(=C%11C=CC(C(=C%13C=CC([N-]8%13)=C(C8=[N]9C(C=C8)=C%12C8=CC=C(OC)C=C8)C8=CC=C(OC)C=C8)C8=CC=C(OC)C=C8)=[N]%10%11)C8=CC=C(OC)C=C8)[N-]8C9=CC=C8C(=C8C=CC(C(=C%10C=CC([N-]5%10)=C(C5=[N]6C(C=C5)=C9C5=CC=C(OC)C=C5)C5=CC=C(OC)C=C5)C5=CC=C(...
C144H108Mn2N12O14Ru
null
null
7,12,17,24-tetrakis(4-methoxyphenyl)-1,1-bis({[7,12,17,24-tetrakis(4-methoxyphenyl)-2λ⁴-aza-22λ⁴-aza-23λ⁴-aza-25λ⁴-aza-1-manganaoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,7,9,11(25),12,14,16,18(22),19,21(24)-undecaene-2,23-diid-1-yl]oxidanediuidyl})-2λ⁴-aza-22λ⁴-aza-23λ⁴-aza-25λ⁴-aza-1-ruthenao...
null
null
null
InChI=1S/C50H30N4O/c1-3-9-31(10-4-1)40-21-22-41(32-11-5-2-6-12-32)50-47(40)42-20-19-36(29-46(42)55-50)45-28-38(27-44(54-45)35-17-15-33-13-7-23-51-43(33)26-35)39-25-37-18-16-34-14-8-24-52-48(34)49(37)53-30-39/h1-30H/i2D,5D,6D,11D,12D
AEKWWHBEVBLGTN-GHFANHSRSA-N
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C3C(=C(C=C2)C4=CC=CC=C4)C5=C(O3)C=C(C=C5)C6=CC(=CC(=N6)C7=CC8=C(C=CC=N8)C=C7)C9=CN=C1C(=C9)C=CC2=C1N=CC=C2)[2H])[2H]
C50H30N4O
C1=CC=C(C=C1)C2=C3C4=C(C=C(C=C4)C5=CC(=CC(=N5)C6=CC7=C(C=CC=N7)C=C6)C8=CN=C9C(=C8)C=CC1=C9N=CC=C1)OC3=C(C=C2)C1=CC=CC=C1
3-[2-[6-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyldibenzofuran-3-yl]-6-quinolin-7-yl-4-pyridinyl]-1,10-phenanthroline
3-(2-{13-phenyl-10-[(2,3,4,5,6-²H₅)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-(quinolin-7-yl)pyridin-4-yl)-1,10-phenanthroline
null
null
null
InChI=1S/C28H40O2S2Si/c1-7-25(28(22(2)3)31-19-14-20-32-28)26(29)21-30-33(27(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h7-13,15-18,22,25-26,29H,1,14,19-21H2,2-6H3/t25-,26-/m1/s1
AEKYUQMKIBJGEX-QYRYXDJWSA-N
CC(C)C1(SCCCS1)[C@H](C=C)[C@H](O)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C28H40O2S2Si
CC(C)C1(SCCCS1)C(C=C)C(O)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
null
(2S,3R)-1-[(tert-butyldiphenylsilyl)oxy]-3-[2-(propan-2-yl)-1,3-dithian-2-yl]pent-4-en-2-ol
null
null
null
InChI=1S/C21H15BrF3N5OS/c1-11-28-19(21(23,24)25)18(32-11)20(31)29-16-6-4-3-5-14(16)12-7-15(22)17(26-8-12)13-9-27-30(2)10-13/h3-10H,1-2H3,(H,29,31)
AELARAIETOHNED-UHFFFAOYSA-N
CN1C=C(C=N1)C1=NC=C(C=C1Br)C1=C(NC(=O)C2=C(N=C(C)S2)C(F)(F)F)C=CC=C1
C21H15BrF3N5OS
null
null
N-{2-[5-bromo-6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C21H23BrN2O3S/c1-3-28(26)11-10-27-20(25)13-18(17-8-5-9-24-21(17)22)19(14-23)16-7-4-6-15(2)12-16/h4-9,12,18-19H,3,10-11,13H2,1-2H3/t18-,19-,28?/m1/s1
AELBHOONYOHKGA-OHDKKKEWSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CC(C)=CC=C1)C1=C(Br)N=CC=C1
C21H23BrN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-3-(2-bromopyridin-3-yl)-4-cyano-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C9H10N3P/c10-13(11)9(12-13,5-7-1-2-7)6-8-3-4-8/h1-6H,10-11H2
AELFPGJGRYRJQH-UHFFFAOYSA-N
N[P]1(N)=NC1(C=C1C=C1)C=C1C=C1
C9H10N3P
null
null
bis[(cycloprop-2-en-1-ylidene)methyl]-3H-2λ⁵-azaphosphirene-2,2-diamine
null
null
null
InChI=1S/C12H10N4O/c13-15-10-7-6-9(11(16-14)12(10)17)8-4-2-1-3-5-8/h1-5,9H,6-7H2
AELFSYVNSXGRMH-UHFFFAOYSA-N
[N-]=[N+]=C1CCC(C2=CC=CC=C2)C(=[N+]=[N-])C1=O
C12H10N4O
null
null
3-phenyl-2,6-bis(λ⁵-diazynylidene)cyclohexan-1-one
null
null
null
InChI=1S/C20H13F5N8O7/c1-29-19(34)31(28-27-29)13-3-2-4-15(40-20(23,24)25)12(13)9-39-14-6-5-10(7-11(14)17(21)22)30-8-16(32(35)36)26-18(30)33(37)38/h2-8,17H,9H2,1H3
AELHJAGXSZNNFL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C=C(N=C2[N](=O)=O)[N](=O)=O)C(F)F)C(OC(F)(F)F)=CC=C1
C20H13F5N8O7
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C=C(N=C2N(=O)=O)N(=O)=O)C(F)F)C(OC(F)(F)F)=CC=C1
null
1-(2-{[2-(difluoromethyl)-4-(2,4-dinitro-1H-imidazol-1-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H9ClF6N2O2S/c19-8-1-7(2-9(3-8)30-18(24)25)16-10(5-27(6-28)26-16)17(29)13-11(20)4-12(21)14(22)15(13)23/h1-5,18,28H,6H2
AELMIEXGZMLNMZ-UHFFFAOYSA-N
OCN1C=C(C(=O)C2=C(F)C(F)=C(F)C=C2F)C(=N1)C1=CC(SC(F)F)=CC(Cl)=C1
C18H9ClF6N2O2S
null
null
(3-{3-chloro-5-[(difluoromethyl)sulfanyl]phenyl}-4-(2,3,4,6-tetrafluorobenzoyl)-1H-pyrazol-1-yl)methanol
null
null
null
InChI=1S/C42H73N13O13/c1-20(2)16-26(37(63)51-27(18-31(43)58)36(62)48-22(5)33(59)53-29(19-56)38(64)52-28(41(67)68)17-21(3)4)50-35(61)25(11-8-14-47-42(44)45)49-39(65)30-12-9-15-55(30)40(66)32(23(6)57)54-34(60)24-10-7-13-46-24/h20-30,32,46,56-57H,7-19H2,1-6H3,(H2,43,58)(H,48,62)(H,49,65)(H,50,61)(H,51,63)(H,52,64)(H,53,59...
AELPQKNTGHOZFP-DRETZBIVSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(O)=O
C42H73N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S,3R)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}pentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C12H8F4O2/c13-9-7-1-5(3-17)6(4-18)2-8(7)10(14)12(16)11(9)15/h1-2,17-18H,3-4H2
AELVKRUFXFDDBQ-UHFFFAOYSA-N
OCC1=CC2=C(C=C1CO)C(F)=C(F)C(F)=C2F
C12H8F4O2
C1=C2C(=CC(=C1CO)CO)C(=C(C(=C2F)F)F)F
[5,6,7,8-tetrafluoro-3-(hydroxymethyl)naphthalen-2-yl]methanol
[5,6,7,8-tetrafluoro-3-(hydroxymethyl)naphthalen-2-yl]methanol
{"alternativeparents":["CHEMONTID:0001031","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0000023","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolycyclic compounds","substituents":["Naphth...
null
null
InChI=1S/C28H28N4O2S/c1-28(26(34)29-22-14-7-6-13-21(22)20-11-4-3-5-12-20)17-10-18-32(28)25(33)19-35-27-30-23-15-8-9-16-24(23)31(27)2/h3-9,11-16H,10,17-19H2,1-2H3,(H,29,34)/t28-/m0/s1
AELVNXLJSAIXCT-NDEPHWFRSA-N
C[C@]1(CCCN1C(=O)CSC2=NC3=CC=CC=C3N2C)C(=O)NC4=CC=CC=C4C5=CC=CC=C5
C28H28N4O2S
CC1(CCCN1C(=O)CSC2=NC3=CC=CC=C3N2C)C(=O)NC4=CC=CC=C4C5=CC=CC=C5
(2S)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
(2S)-N-{[1,1'-biphenyl]-2-yl}-2-methyl-1-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000285","CHEMONTID:0000294","CHEMONTID:0003023","CHEMONTID:0003282","CHEMONTID:0002256","CHEMONTID:0003863","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:000...
{"wo":2,"ep":1,"us":1}
null
InChI=1S/C26H31F4N7O2/c1-3-11-33-25(38)34-13-9-18(4-2)35-22-15-17(8-12-31-22)21-10-14-32-24(37-21)36-19-6-5-7-20(16-19)39-26(29,30)23(27)28/h5-8,10,12,14-16,18,23H,3-4,9,11,13H2,1-2H3,(H,31,35)(H,32,36,37)(H2,33,34,38)
AELZSIQBCZDKEE-UHFFFAOYSA-N
CCCNC(=O)NCCC(CC)NC1=CC(=CC=N1)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C26H31F4N7O2
null
null
3-propyl-1-(3-{[4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}pentyl)urea
null
null
null
InChI=1S/C21H26N4O6/c1-12-15(19(29)25-21(22)23-12)5-3-2-4-13-6-8-14(9-7-13)18(28)24-16(20(30)31)10-11-17(26)27/h6-9,16H,2-5,10-11H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,22,23,25,29)/t16-/m0/s1
AEMDLHXBCDSMLG-INIZCTEOSA-N
CC1=C(C(=O)NC(=N1)N)CCCCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O
C21H26N4O6
CC1=C(C(=O)NC(=N1)N)CCCCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
(2S)-2-({4-[4-(2-amino-6-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)butyl]phenyl}formamido)pentanedioic acid
{"alternativeParents":["CHEMONTID:0002402","CHEMONTID:0001318","CHEMONTID:0000321","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0000346","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C24H20F4N6O3/c25-21-11-16(12-22(34(21)35)30-9-10-36-19-5-2-7-29-14-19)20-6-8-31-23(33-20)32-17-3-1-4-18(13-17)37-15-24(26,27)28/h1-8,11-14,30H,9-10,15H2,(H,31,32,33)
AEMFXJOGXSNXEA-UHFFFAOYSA-N
FC1=[N](=O)C(NCCOC2=CN=CC=C2)=CC(=C1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C24H20F4N6O3
null
null
2-fluoro-6-{[2-(pyridin-3-yloxy)ethyl]amino}-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C24H21F6IN6O2S/c1-5-16-20(24(28,29)30)21(32-35(16)2)12-9-18(39-4)19(10-14(12)23(25,26)27)40-11-13-15(31)7-6-8-17(13)37-22(38)36(3)33-34-37/h6-10H,5,11H2,1-4H3
AEMQHGFIINOUGW-UHFFFAOYSA-N
CCC1=C(C(=NN1C)C1=C(C=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C(OC)=C1)C(F)(F)F)C(F)(F)F
C24H21F6IN6O2S
null
null
1-{2-[({4-[5-ethyl-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methoxy-5-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H19F3N4O3/c1-24(2)25(15(10-16(26)28-3)14-6-4-5-8-23-14)17(27)12-11-22-9-7-13(12)18(19,20)21/h4-9,11,15H,10H2,1-3H3
AEMQOBVPXNBTOM-UHFFFAOYSA-N
COC(=O)CC(N(N(C)C)C(=O)C1=CN=CC=C1C(F)(F)F)C1=CC=CC=N1
C18H19F3N4O3
null
null
methyl 3-[N-(dimethylamino)-1-[4-(trifluoromethyl)pyridin-3-yl]formamido]-3-(pyridin-2-yl)propanoate
null
null
null
InChI=1S/C12H16N2O3S/c13-18(16,17)11-7-5-10(6-8-11)14-12(15)9-3-1-2-4-9/h5-9H,1-4H2,(H,14,15)(H2,13,16,17)
AEMVHIBPHFUYND-UHFFFAOYSA-N
C1CCC(C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
C12H16N2O3S
C1CCC(C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
N-(4-sulfamoylphenyl)cyclopentanecarboxamide
N-(4-sulfamoylphenyl)cyclopentanecarboxamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C59H40N2/c1-4-18-45(19-5-1)59(55-26-14-12-24-51(55)52-25-13-15-27-56(52)59)46-32-37-57-54(39-46)53-36-35-50(40-58(53)61(57)48-22-8-3-9-23-48)60(47-20-6-2-7-21-47)49-33-30-42(31-34-49)44-29-28-41-16-10-11-17-43(41)38-44/h1-40H
AEMVQJWXTLQEMI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC6=C(C=C5)N(C7=C6C=CC(=C7)N(C8=CC=CC=C8)C9=CC=C(C=C9)C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C1
C59H40N2
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC6=C(C=C5)N(C7=C6C=CC(=C7)N(C8=CC=CC=C8)C9=CC=C(C=C9)C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C1
N-(4-naphthalen-2-ylphenyl)-N,9-diphenyl-6-(9-phenylfluoren-9-yl)carbazol-2-amine
N-[4-(naphthalen-2-yl)phenyl]-N,9-diphenyl-6-(9-phenyl-9H-fluoren-9-yl)-9H-carbazol-2-amine
null
null
null
InChI=1S/C52H40N2O6S2/c1-29(2)37-7-5-8-38(30(3)4)48(37)54-49(55)41-10-6-9-40-39(23-24-42(47(40)41)50(54)56)44-26-28-46(62-44)45-27-25-43(61-45)31-11-17-34(18-12-31)53(35-19-13-32(14-20-35)51(57)58)36-21-15-33(16-22-36)52(59)60/h5-30H,1-4H3,(H,57,58)(H,59,60)
AEMVYUKEKLBDOT-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=CC=CC3=C2C(=CC=C3C2=CC=C(S2)C2=CC=C(S2)C2=CC=C(C=C2)N(C2=CC=C(C=C2)C(O)=O)C2=CC=C(C=C2)C(O)=O)C1=O
C52H40N2O6S2
null
null
4-{[4-(5'-{3-[2,6-bis(propan-2-yl)phenyl]-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-8-yl}-[2,2'-bithiophen]-5-yl)phenyl](4-carboxyphenyl)amino}benzoic acid
null
null
null
InChI=1S/C58H85N5O24S3/c1-9-17-33(4)26-34(5)57(74)85-39(22-20-32(2)3)18-15-13-11-10-12-14-16-19-46(64)59-25-24-47(65)61-43(31-88(75,76)77)55(71)63(8)48-38-29-41(52(45(30-38)89(78,79)80)86-58-51(68)50(67)49(66)36(7)84-58)40-27-37(21-23-44(40)87-90(81,82)83)28-42(56(72)73)62-53(69)35(6)60-54(48)70/h16,19,21,23,26-27,29-3...
AEMYSNNDDJFAAL-XCJAWTLZSA-N
CCCC(C)C=C(C)C(=O)OC(CCCCCCCC=CC(=O)NCCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)N(C)[C@H]1C2=CC(=C(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C(=C2)[S](O)(=O)=O)C2=C(O[S](O)(=O)=O)C=CC(C[C@H](NC(=O)[C@H](C)NC1=O)C(O)=O)=C2)CCC(C)C
C58H85N5O24S3
null
null
(8S,11S,14S)-14-[(2R)-2-(3-{11-[(2,4-dimethylhept-2-enoyl)oxy]-14-methylpentadec-2-enamido}propanamido)-N-methyl-3-sulfopropanamido]-11-methyl-10,13-dioxo-17-sulfo-3-(sulfooxy)-18-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxyl...
null
null
null
InChI=1S/C29H34FNO5/c1-4-34-26(32)29(27(33)35-5-2)17-20-12-9-15-36-24(20)28(3)22-16-21(30)13-14-23(22)31(25(28)29)18-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,20,24-25H,4-5,9,12,15,17-18H2,1-3H3/t20-,24+,25-,28-/m1/s1
AENCTNVZSDRYGQ-BOONAMQISA-N
[H][C@@]12N(CC3=CC=CC=C3)C3=CC=C(F)C=C3[C@]1(C)[C@@]1([H])OCCC[C@]1([H])CC2(C(=O)OCC)C(=O)OCC
C29H34FNO5
null
null
6,6-diethyl (4aR,6aR,11bS,11cS)-7-benzyl-10-fluoro-11b-methyl-2H,3H,4H,4aH,5H,6H,6aH,7H,11bH,11cH-pyrano[3,2-c]carbazole-6,6-dicarboxylate
null
null
null
InChI=1S/C41H64O15/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-49-35(46)24-32-31(9-2)40(51-25-33(32)39(47)48-7)56-41-38(54-30(6)45)37(53-29(5)44)36(52-28(4)43)34(55-41)26-50-27(3)42/h9,25,32,34,36-38,40-41H,8,10-24,26H2,1-7H3/b31-9+/t32-,34+,36+,37-,38+,40-,41-/m0/s1
AENFLFIYSAEHMQ-QHJSWGGVSA-N
CCCCCCCCCCCCCCCCOC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C1C(=O)OC
C41H64O15
CCCCCCCCCCCCCCCCOC(=O)CC1C(=CC)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C1C(=O)OC
null
methyl (2S,3E,4S)-3-ethylidene-4-[2-(hexadecyloxy)-2-oxoethyl]-2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
null
null
null
InChI=1S/C7H6N2O2S2.C7H15N/c10-9(11)6-3-1-2-5(4-6)8-7(12)13;1-2-8-6-4-3-5-7-8/h1-4H,(H2,8,12,13);2-7H2,1H3
AENFQCLRRFFMBJ-UHFFFAOYSA-N
CCN1CCCCC1.SC(=S)NC1=CC(=CC=C1)[N](=O)=O
C14H21N3O2S2
null
null
1-ethylpiperidine; [(3-nitrophenyl)amino]methanedithioic acid
null
null
null
InChI=1S/C56H86N10O16S2/c1-30(2)21-36(58-47(72)37(23-43(57)70)59-48(73)39(24-67)62-50(75)42(64-55(81)82-56(8,9)10)29-84-27-35-19-15-12-16-20-35)46(71)61-40(25-68)49(74)66-45(33(7)69)53(78)63-41(28-83-26-34-17-13-11-14-18-34)51(76)65-44(32(5)6)52(77)60-38(54(79)80)22-31(3)4/h11-20,30-33,36-42,44-45,67-69H,21-29H2,1-10H3...
AENGOYJPLIGMFX-NWUBFRNCSA-N
C[C@H]([C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSCC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
C56H86N10O16S2
CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CSCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CSCC2=CC=CC=C2)NC(=O)OC(C)(C)C
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-3...
null
null
null
null
InChI=1S/C25H28N4O2/c1-25(2,3)21-8-5-18(6-9-21)17-31-23-15-19(7-10-22(23)30-4)16-28-29-24(26)20-11-13-27-14-12-20/h5-16H,17H2,1-4H3,(H2,26,29)
AENIIAQKWTYPKC-UHFFFAOYSA-N
COC1=C(OCC2=CC=C(C=C2)C(C)(C)C)C=C(C=NNC(=N)C2=CC=NC=C2)C=C1
C25H28N4O2
COC1=C(OCC2=CC=C(C=C2)C(C)(C)C)C=C(C=NNC(=N)C2=CC=NC=C2)C=C1
null
N-[({3-[(4-tert-butylphenyl)methoxy]-4-methoxyphenyl}methylidene)amino]pyridine-4-carboximidamide
null
null
null
InChI=1S/C12H25ClOSi/c1-11(10-13)8-7-9-14-15(5,6)12(2,3)4/h1,7-10H2,2-6H3
AENIOORGRJOUCS-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCCCC(=C)CCl
C12H25ClOSi
CC(C)(C)[Si](C)(C)OCCCC(=C)CCl
tert-butyl-[4-(chloromethyl)pent-4-enoxy]-dimethylsilane
tert-butyl({[4-(chloromethyl)pent-4-en-1-yl]oxy})dimethylsilane
null
null
null
InChI=1S/C8H14NO7P/c1-5-15-17(11)8(14-4,6(10)12-2)16-7(9-17)13-3/h5H2,1-4H3
AENJIHRHLFOQAX-UHFFFAOYSA-N
CCOP1(=O)C(OC(=N1)OC)(C(=O)OC)OC
C8H14NO7P
CCOP1(=O)C(OC(=N1)OC)(C(=O)OC)OC
methyl 4-ethoxy-2,5-dimethoxy-4-oxo-1,3,4lambda5-oxazaphosphole-5-carboxylate
methyl 4-ethoxy-2,5-dimethoxy-4-oxo-4,5-dihydro-1,3,4λ⁵-oxazaphosphole-5-carboxylate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0004141","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001169","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C27H30FN5O.2C2HF3O2/c28-23-15-22(13-12-20(23)16-29)33-14-6-9-21(18-33)31-24-10-4-5-11-25(24)32-27-30-17-26(34-27)19-7-2-1-3-8-19;2*3-2(4,5)1(6)7/h1-3,7-8,12-13,15,17,21,24-25,31H,4-6,9-11,14,18H2,(H,30,32);2*(H,6,7)/t21-,24+,25+;;/m0../s1
AENJKAUKUNYJCD-YKWFXRASSA-N
C1CC[C@H]([C@@H](C1)N[C@H]2CCCN(C2)C3=CC(=C(C=C3)C#N)F)NC4=NC=C(O4)C5=CC=CC=C5.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
C31H32F7N5O5
C1CCC(C(C1)NC2CCCN(C2)C3=CC(=C(C=C3)C#N)F)NC4=NC=C(O4)C5=CC=CC=C5.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
2-fluoro-4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
2-fluoro-4-[(3S)-3-{[(1R,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino}piperidin-1-yl]benzonitrile; bis(trifluoroacetic acid)
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0000284","CHEMONTID:0001530","CHEMONTID:0003901","CHEMONTID:0002639","CHEMONTID:0002357","CHEMONTID:0001100","CHEMONTID:0002674","CHEMONTID:0001031","CHEMONTID:0003000","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:000413...
{"us":2,"wo":1}
null
InChI=1S/C17H15BrF3N5OS/c1-9-15(28-10(2)23-9)16(27)22-6-5-11-3-4-13(12(18)7-11)26-8-14(24-25-26)17(19,20)21/h3-4,7-8H,5-6H2,1-2H3,(H,22,27)
AENLEGVWBZWYNP-UHFFFAOYSA-N
CC1=NC(C)=C(S1)C(=O)NCCC1=CC(Br)=C(C=C1)N1C=C(N=N1)C(F)(F)F
C17H15BrF3N5OS
CC1=NC(C)=C(S1)C(=O)NCCC1=CC(Br)=C(C=C1)N1C=C(N=N1)C(F)(F)F
null
N-(2-{3-bromo-4-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}ethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C12H12N2O3S2/c1-9-4-6-10(7-5-9)12(15)13-14-19(16,17)11-3-2-8-18-11/h2-8,14H,1H3,(H,13,15)
AENPRNOGGAJYOO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)NN[S](=O)(=O)C1=CC=CS1
C12H12N2O3S2
CC1=CC=C(C=C1)C(=O)NNS(=O)(=O)C2=CC=CS2
4-methyl-N'-thiophen-2-ylsulfonylbenzohydrazide
4-methyl-N'-(thiophene-2-sulfonyl)benzohydrazide
{"alternativeParents":["CHEMONTID:0004222","CHEMONTID:0000321","CHEMONTID:0002959","CHEMONTID:0003138","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000265","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000176","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H32FN3O4S/c1-33-22-9-4-8-21(13-22)27-25(30)28-24-17-34(31,32)16-20(24)15-29-11-5-6-18(14-29)12-19-7-2-3-10-23(19)26/h2-4,7-10,13,18,20,24H,5-6,11-12,14-17H2,1H3,(H2,27,28,30)
AENSAALDSDEQDL-UHFFFAOYSA-N
COC1=CC=CC(NC(=O)NC2C[S](=O)(=O)CC2CN2CCCC(CC3=C(F)C=CC=C3)C2)=C1
C25H32FN3O4S
null
null
3-[4-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,1-dioxo-1λ⁶-thiolan-3-yl]-1-(3-methoxyphenyl)urea
null
null
null
InChI=1S/C18H18F3NO3S/c1-8-7-11(23)13(16(25)17(8)26-2)15(24)10-5-6-12(18(19,20)21)22-14(10)9-3-4-9/h5-6,8-9,17,25H,3-4,7H2,1-2H3
AENUUEYIWGBJPD-UHFFFAOYSA-N
CSC1C(C)CC(=O)C(C(=O)C2=C(N=C(C=C2)C(F)(F)F)C2CC2)=C1O
C18H18F3NO3S
null
null
2-[2-cyclopropyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-5-methyl-4-(methylsulfanyl)cyclohex-2-en-1-one
null
null
null
InChI=1S/C18H15BrFN3O4/c1-26-16-9-11(20)5-6-15(16)23-8-7-17(21-23)27-10-13-12(18(24)22-25)3-2-4-14(13)19/h2-9,25H,10H2,1H3,(H,22,24)
AENWYBLPJQWGCW-UHFFFAOYSA-N
COC1=C(C=CC(F)=C1)N1C=CC(OCC2=C(C=CC=C2Br)C(=O)NO)=N1
C18H15BrFN3O4
null
null
3-bromo-2-({[1-(4-fluoro-2-methoxyphenyl)-1H-pyrazol-3-yl]oxy}methyl)-N-hydroxybenzamide
null
null
null
InChI=1S/C16H14ClN3O/c1-20-16(11-7-3-5-9-13(11)17)18-15(19-20)12-8-4-6-10-14(12)21-2/h3-10H,1-2H3
AENZFIZGBNXUMB-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C)C(=N1)C1=C(Cl)C=CC=C1
C16H14ClN3O
null
null
5-(2-chlorophenyl)-3-(2-methoxyphenyl)-1-methyl-1H-1,2,4-triazole
null
null
null
InChI=1S/C21H20BrClN6O3/c1-12-10-13(19-18(22)20(31-4)27(2)24-19)8-9-17(12)32-11-14-15(23)6-5-7-16(14)29-21(30)28(3)25-26-29/h5-10H,11H2,1-4H3
AENZHCCTUKPQAU-UHFFFAOYSA-N
COC1=C(Br)C(=NN1C)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C21H20BrClN6O3
null
null
1-(2-{[4-(4-bromo-5-methoxy-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C124H204N24O60/c1-48(100(128)177)132-110(187)60(21-13-17-37-125)140-105(182)53(6)134-101(178)50(3)133-102(179)51(4)137-114(191)66(31-35-77(159)160)146-115(192)62(22-14-18-38-126)142-106(183)54(7)135-103(180)52(5)136-112(189)64(145-117(194)67(32-36-78(161)162)147-116(193)63(23-15-19-39-127)143-108(185)55(8)138-...
AEOBPGXKPCGODW-JMQKMSLZSA-N
[H][C@@]12O[C@H](CO)[C@@]([H])(O[C@@]3([H])O[C@H](CO)[C@@]([H])(O[C@@]4([H])O[C@H](CO)[C@@]([H])(O[C@@]5([H])O[C@H](CNC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C6=CC=C(C=C6)N(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C...
C124H204N24O60
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carbamoylethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}ethy...
null
null
null
InChI=1S/C14H13F5N4O4S/c1-3-21-28(25,26)9-5-4-6-20-10(9)8-7-23(2)12(22-11(8)24)27-14(18,19)13(15,16)17/h4-7,21H,3H2,1-2H3
AEOGBAGBIHQXKV-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC=C1)C1=CN(C)C(OC(F)(F)C(F)(F)F)=NC1=O
C14H13F5N4O4S
null
null
N-ethyl-2-[1-methyl-4-oxo-2-(1,1,2,2,2-pentafluoroethoxy)-1,4-dihydropyrimidin-5-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C19H11F3N2OS/c20-19(21,22)15-9-5-4-8-13(15)17-14(10-23-25-17)18-24-16(11-26-18)12-6-2-1-3-7-12/h1-11H
AEOGDUJNLGNTNW-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C1=C(C=NO1)C1=NC(=CS1)C1=CC=CC=C1
C19H11F3N2OS
null
null
4-(4-phenyl-1,3-thiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole
null
null
null
InChI=1S/C17H15BrClFN2O2/c1-10(19)6-7-23-14-5-3-11-2-4-13(20)16(15(11)14)24-17-21-8-12(18)9-22-17/h2,4,8-9,14H,1,3,5-7H2
AEOJXFKYJACADK-UHFFFAOYSA-N
FC1=CC=C2CCC(OCCC(Cl)=C)C2=C1OC1=NC=C(Br)C=N1
C17H15BrClFN2O2
null
null
5-bromo-2-({3-[(3-chlorobut-3-en-1-yl)oxy]-5-fluoro-2,3-dihydro-1H-inden-4-yl}oxy)pyrimidine
null
null
null
InChI=1S/C17H13BrO7/c1-4-23-16(20)9-6-8-13(22-3)11-10(19)5-7(2)24-15(11)12(18)14(8)25-17(9)21/h5-6H,4H2,1-3H3
AEOLNLBEJAQOOC-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(OC1=O)C(Br)=C1OC(C)=CC(=O)C1=C2OC
C17H13BrO7
null
null
ethyl 10-bromo-5-methoxy-8-methyl-2,6-dioxo-2H,6H-pyrano[3,2-g]chromene-3-carboxylate
null
null
null
InChI=1S/C29H41NO2/c1-18(29-15-19-11-20(16-29)13-21(12-19)17-29)30-26(32)28(3)10-4-9-27(2)24-14-23(31)7-5-22(24)6-8-25(27)28/h5,7,14,18-21,25,31H,4,6,8-13,15-17H2,1-3H3,(H,30,32)/t18?,19?,20?,21?,25-,27-,28+,29?/m1/s1
AEORYXMWRGDQDS-LIFQUHLFSA-N
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)[C@]4(CCC[C@]5([C@H]4CCC6=C5C=C(C=C6)O)C)C
C29H41NO2
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4(CCCC5(C4CCC6=C5C=C(C=C6)O)C)C
(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
(1S,4aS,10aR)-N-[1-(adamantan-1-yl)ethyl]-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxamide
{"alternativeParents":["CHEMONTID:0000223","CHEMONTID:0002349","CHEMONTID:0000048","CHEMONTID:0004646","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H26NO3P/c1-3-5-14-22-24(21,23-15-6-4-2)18-12-13-20-19(16-18)17-10-8-7-9-11-17/h7-13,16H,3-6,14-15H2,1-2H3
AEOVZAYZWMEHKB-UHFFFAOYSA-N
CCCCO[P](=O)(OCCCC)C1=CC=NC(=C1)C1=CC=CC=C1
C19H26NO3P
null
null
dibutyl (2-phenylpyridin-4-yl)phosphonate
null
null
null
InChI=1S/C38H43N5O5/c1-37(2,3)27-12-13-29-24(15-27)21-43(34(29)45)32-10-8-9-28(30(32)22-44)25-16-31(35(46)41(7)18-25)40-33-14-11-23(17-39-33)26-19-42(20-26)36(47)48-38(4,5)6/h8-18,26,44H,19-22H2,1-7H3,(H,39,40)
AEOZMPKGKRDXPF-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C=C1)C(=O)N(C2)C3=CC=CC(=C3CO)C4=CN(C(=O)C(=C4)NC5=NC=C(C=C5)C6CN(C6)C(=O)OC(C)(C)C)C
C38H43N5O5
CC(C)(C)C1=CC2=C(C=C1)C(=O)N(C2)C3=CC=CC(=C3CO)C4=CN(C(=O)C(=C4)NC5=NC=C(C=C5)C6CN(C6)C(=O)OC(C)(C)C)C
tert-butyl 3-[6-[[5-[3-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]azetidine-1-carboxylate
tert-butyl 3-[6-({5-[3-(5-tert-butyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}amino)pyridin-3-yl]azetidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001820","CHEMONTID:0000127","CHEMONTID:0000033","CHEMONTID:0000283","CHEMONTID:0002422","CHEMONTID:0000367","CHEMONTID:0001160","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:000...
{"ca":1,"us":2}
null
InChI=1S/C18H24O5S/c1-3-22-18(19)17(23-24(2,20)21)16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h7-8,11-13,17H,3-6,9-10H2,1-2H3
AEOZVMKLGOCMLR-UHFFFAOYSA-N
CCOC(=O)C(O[S](C)(=O)=O)C1=C(C=C2CCCCC2)C=CC=C1
C18H24O5S
CCOC(=O)C(C1=CC=CC=C1C=C2CCCCC2)OS(=O)(=O)C
ethyl 2-[2-(cyclohexylidenemethyl)phenyl]-2-methylsulfonyloxyacetate
ethyl 2-[2-(cyclohexylidenemethyl)phenyl]-2-(methanesulfonyloxy)acetate
{"alternativeparents":["CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0002095","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002279","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C23H35NO3/c1-6-9-10-11-13-19(4)16-20-14-12-15-21(17-20)24(5)22(18-26-7-2)23(25)27-8-3/h12,14-18H,6-11,13H2,1-5H3/b19-16+,22-18-
AEPGNHKGCJXMJW-LAKHJWSRSA-N
CCCCCC\C(C)=C\C1=CC=CC(=C1)N(C)C(=C/OCC)\C(=O)OCC
C23H35NO3
null
null
ethyl (2Z)-3-ethoxy-2-[methyl({3-[(1E)-2-methyloct-1-en-1-yl]phenyl})amino]prop-2-enoate
null
null
null
InChI=1S/C24H22ClNO3/c1-4-13-9-11(2)8-12(3)17(13)19-21(27)18-16-10-15(14-6-5-7-26-24(14)25)23(29-16)20(18)22(19)28/h5-10,16,18,20,23,28H,4H2,1-3H3
AEPHBPHPPPUEQK-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C4OC(C=C4C4=C(Cl)N=CC=C4)C3C2=O)C(C)=CC(C)=C1
C24H22ClNO3
CCC1=C(C2=C(O)C3C4OC(C=C4C4=C(Cl)N=CC=C4)C3C2=O)C(C)=CC(C)=C1
null
8-(2-chloropyridin-3-yl)-4-(2-ethyl-4,6-dimethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C26H18O8/c27-23(15-5-17-1-7-19(8-2-17)25(29)30)33-21-11-13-22(14-12-21)34-24(28)16-6-18-3-9-20(10-4-18)26(31)32/h1-16H,(H,29,30)(H,31,32)
AEPMZBBSPDKGJW-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=CC(=O)OC2=CC=C(OC(=O)C=CC3=CC=C(C=C3)C(O)=O)C=C2)C=C1
C26H18O8
null
null
4-[3-(4-{[3-(4-carboxyphenyl)prop-2-enoyl]oxy}phenoxy)-3-oxoprop-1-en-1-yl]benzoic acid
null
null
null
InChI=1S/C18H15BrF2N4O3S/c1-10-7-16(24-25(10)29(2,27)28)18-13(21)8-11(19)15(23-18)9-17(26)22-14-6-4-3-5-12(14)20/h3-8H,9H2,1-2H3,(H,22,26)
AEPVDTWFCQJWNK-UHFFFAOYSA-N
CC1=CC(=NN1[S](C)(=O)=O)C1=C(F)C=C(Br)C(CC(=O)NC2=C(F)C=CC=C2)=N1
C18H15BrF2N4O3S
CC1=CC(=NN1S(C)(=O)=O)C1=C(F)C=C(Br)C(CC(=O)NC2=C(F)C=CC=C2)=N1
null
2-[3-bromo-5-fluoro-6-(1-methanesulfonyl-5-methyl-1H-pyrazol-3-yl)pyridin-2-yl]-N-(2-fluorophenyl)acetamide
null
null
null
InChI=1S/C18H21NO3.C12H10N2O5/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-2-19-12(16)10(7-13)11(15)8-3-5-9(6-4-8)14(17)18/h3-6,11-13,17,20H,7-9H2,1-2H3;3-6,10H,2H2,1H3/t11-,12+,13-,17-,18-;/m0./s1
AEPWZNCRWIKLAL-FFHNEAJVSA-N
CCOC(=O)C(C#N)C(=O)C1=CC=C(C=C1)[N](=O)=O.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
C30H31N3O8
null
null
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol; ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
null
null
null
InChI=1S/C26H24ClN3O3/c1-16-9-24(31)26(25(32)10-16)23(30-33-2)13-21(19-7-4-8-20(27)12-19)22(15-29)18-6-3-5-17(11-18)14-28/h3-8,11-12,16,21-22,31H,9-10,13H2,1-2H3
AEPXQDLFWKQSCQ-UHFFFAOYSA-N
CON=C(CC(C(C#N)C1=CC(=CC=C1)C#N)C1=CC(Cl)=CC=C1)C1=C(O)CC(C)CC1=O
C26H24ClN3O3
null
null
3-[2-(3-chlorophenyl)-1-cyano-4-(2-hydroxy-4-methyl-6-oxocyclohex-1-en-1-yl)-4-(methoxyimino)butyl]benzonitrile
null
null
null
InChI=1S/C22H23Cl2NO4/c1-12-18(11-28-10-13-7-16(23)9-17(24)8-13)25-20(15-5-6-15)19(14-3-4-14)21(12)29-22(26)27-2/h7-9,14-15H,3-6,10-11H2,1-2H3
AEPYZXIGDQEKPK-UHFFFAOYSA-N
COC(=O)OC1=C(C)C(COCC2=CC(Cl)=CC(Cl)=C2)=NC(C2CC2)=C1C1CC1
C22H23Cl2NO4
null
null
2,3-dicyclopropyl-6-{[(3,5-dichlorophenyl)methoxy]methyl}-5-methylpyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C28H38ClFO7/c1-25-12-10-18(31)14-17(25)8-9-21-20-11-13-27(23(33)35-16-29,26(20,2)15-22(32)28(21,25)30)37-24(34)36-19-6-4-3-5-7-19/h14,19-22,32H,3-13,15-16H2,1-2H3/t20-,21-,22-,25-,26-,27-,28-/m0/s1
AEQBAFSCDPNCRF-QODIASIUSA-N
[H][C@@]12CC[C@](OC(=O)OC3CCCCC3)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
C28H38ClFO7
[H]C12CCC(OC(=O)OC3CCCCC3)(C(=O)OCCl)C1(C)CC(O)C1(F)C2([H])CCC2=CC(=O)CCC12C
null
chloromethyl (1R,3aS,3bS,9aS,9bR,10S,11aS)-1-{[(cyclohexyloxy)carbonyl]oxy}-9b-fluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate
null
null
null
InChI=1S/C65H98N18O23S/c1-31(2)24-41(78-56(97)38(17-19-47(67)87)76-54(95)37(66)12-9-22-71-65(69)70)55(96)72-29-49(89)74-42(25-34-10-7-6-8-11-34)60(101)77-39(18-20-48(68)88)57(98)82-46(30-84)62(103)83-52(33(4)85)63(104)80-43(27-50(90)91)59(100)73-32(3)53(94)75-40(21-23-107-5)58(99)79-44(28-51(92)93)61(102)81-45(64(105)1...
AEQFFZPYIVEBBW-UGTFREBKSA-N
null
C65H98N18O23S
null
null
(3S)-3-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]acetamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl...
null
{"cn":1}
null
InChI=1S/C17H24O/c18-13-14-5-1-9-16(14,10-2-6-14)17-11-3-7-15(13,17)8-4-12-17/h1-12H2
AEQIDGQIKUZORQ-UHFFFAOYSA-N
O=C1C23CCCC2(CCC3)C23CCCC12CCC3
C17H24O
O=C1C23CCCC2(CCC3)C23CCCC12CCC3
null
pentacyclo[6.3.3.3²,⁶.0¹,⁸.0²,⁶]heptadecan-7-one
null
null
null
InChI=1S/C18H17NO2S/c20-22(16-10-5-2-6-11-16)14-17(18-12-7-13-21-18)19-15-8-3-1-4-9-15/h1-13,17,19H,14H2/t17-,22-/m0/s1
AEQIFAKCSJEQTB-LQPSJYAFSA-N
O=[S@@](C[C@H](NC1=CC=CC=C1)C1=CC=CO1)C1=CC=CC=C1
C18H17NO2S
null
null
N-[(1R)-2-[(S)-benzenesulfinyl]-1-(furan-2-yl)ethyl]aniline
null
null
null
InChI=1S/C33H26FNO3/c1-3-38-29-21-35-32(28-12-8-7-11-27(28)29)31(33(36)24-9-5-4-6-10-24)30(22-13-17-25(34)18-14-22)23-15-19-26(37-2)20-16-23/h4-21H,3H2,1-2H3/b31-30+
AEQJFBGQCLHRBM-NVQSTNCTSA-N
CCOC1=CN=C(\C(C(=O)C2=CC=CC=C2)=C(\C2=CC=C(F)C=C2)C2=CC=C(OC)C=C2)C2=C1C=CC=C2
C33H26FNO3
null
null
(2Z)-2-(4-ethoxyisoquinolin-1-yl)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
null
null
null
InChI=1S/C25H22F2IN3O4S/c26-19-5-2-6-20(27)24(19)33-13-18-11-21(30-35-18)22-14-36-25(29-22)16-7-8-31(34-12-16)23(32)10-15-3-1-4-17(28)9-15/h1-6,9,14,16,18H,7-8,10-13H2
AEQMWLJTGBADCI-UHFFFAOYSA-N
FC1=CC=CC(F)=C1OCC1CC(=NO1)C1=CSC(=N1)C1CCN(OC1)C(=O)CC1=CC(I)=CC=C1
C25H22F2IN3O4S
null
null
1-[5-(4-{5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl}-1,3-thiazol-2-yl)-1,2-oxazinan-2-yl]-2-(3-iodophenyl)ethan-1-one
null
null
null
InChI=1S/C21H24N2O5S/c1-16(24)29-20(19(25)27-15-12-17-8-4-3-5-9-17)28-21(26)23(2)14-11-18-10-6-7-13-22-18/h3-10,13,20H,11-12,14-15H2,1-2H3
AEQPAMNETMFWDH-UHFFFAOYSA-N
CN(CCC1=CC=CC=N1)C(=O)OC(SC(C)=O)C(=O)OCCC1=CC=CC=C1
C21H24N2O5S
CN(CCC1=CC=CC=N1)C(=O)OC(SC(C)=O)C(=O)OCCC1=CC=CC=C1
null
2-phenylethyl 2-(acetylsulfanyl)-2-({methyl[2-(pyridin-2-yl)ethyl]carbamoyl}oxy)acetate
null
null
null
InChI=1S/C26H25FN8O3S/c1-3-28-15-23-29-9-10-34(23)18-8-7-16(20(27)13-18)12-22(36)21-14-24(39(2)38)33-35(21)19-6-4-5-17(11-19)25-30-26(37)32-31-25/h4-11,13-14,28H,3,12,15H2,1-2H3,(H2,30,31,32,37)
AEQPJHHNUDMDRW-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=CC(F)=C(CC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NNC(=O)N2)[S](C)=O)C=C1
C26H25FN8O3S
null
null
3-(3-{5-[2-(4-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)acetyl]-3-methanesulfinyl-1H-pyrazol-1-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C15H11F4IN4/c1-23-7-6-10(21-23)12-13(24(2)22-14(12)20)11-8(15(17,18)19)4-3-5-9(11)16/h3-7H,1-2H3
AEQPOLQIQQSUNZ-UHFFFAOYSA-N
CN1C=CC(=N1)C1=C(N(C)N=C1I)C1=C(C=CC=C1F)C(F)(F)F
C15H11F4IN4
null
null
5'-[2-fluoro-6-(trifluoromethyl)phenyl]-3'-iodo-1,1'-dimethyl-1H,1'H-3,4'-bipyrazole
null
null
null
InChI=1S/C20H24ClF2N3O/c1-19(2)9-6-10-25(12-19)18(27)20(3,4)26-11-15(23)17(24-26)16-13(21)7-5-8-14(16)22/h5,7-8,11H,6,9-10,12H2,1-4H3
AEQVERDMOSAVQC-UHFFFAOYSA-N
CC(C)(N1C=C(F)C(=N1)C1=C(Cl)C=CC=C1F)C(=O)N1CCCC(C)(C)C1
C20H24ClF2N3O
CC(C)(N1C=C(F)C(=N1)C1=C(Cl)C=CC=C1F)C(=O)N1CCCC(C)(C)C1
null
2-[3-(2-chloro-6-fluorophenyl)-4-fluoro-1H-pyrazol-1-yl]-1-(3,3-dimethylpiperidin-1-yl)-2-methylpropan-1-one
null
null
null
InChI=1S/C28H33N7O3/c1-30-25-17-24(35(31-25)22-8-6-7-20(15-22)27(29)37)28(38)34-14-11-19-9-10-21(16-23(19)34)32(2)26(36)18-33-12-4-3-5-13-33/h6-10,15-17H,3-5,11-14,18H2,1-2H3,(H2,29,37)(H,30,31)
AEQYRJZPDZHGIZ-UHFFFAOYSA-N
CNC1=NN(C(=C1)C(=O)N1CCC2=CC=C(C=C12)N(C)C(=O)CN1CCCCC1)C1=CC(=CC=C1)C(N)=O
C28H33N7O3
null
null
3-(5-{6-[N-methyl-2-(piperidin-1-yl)acetamido]-2,3-dihydro-1H-indole-1-carbonyl}-3-(methylamino)-1H-pyrazol-1-yl)benzamide
null
null
null
InChI=1S/C9H14N2O3S/c1-3-13-9(14-4-2)8-11-6(5-15-8)7(10)12/h5,9H,3-4H2,1-2H3,(H2,10,12)
AEQYUQKAKKQEAK-UHFFFAOYSA-N
CCOC(OCC)C1=NC(=CS1)C(N)=O
C9H14N2O3S
CCOC(C1=NC(=CS1)C(=O)N)OCC
2-(diethoxymethyl)-1,3-thiazole-4-carboxamide
2-(diethoxymethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C30H32N12O2/c1-4-5-10-38(2)17-26(43)39(3)21-14-33-30(34-15-21)41-11-8-22-25(16-40-12-9-32-19-40)37-42(27(22)29(41)44)20-6-7-24-23(13-20)28(31)36-18-35-24/h6-9,11-15,18-19H,4-5,10,16-17H2,1-3H3,(H2,31,35,36)
AEQYYJPVMZYLNA-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2CN2C=CN=C2)C2=CC3=C(C=C2)N=CN=C3N)C1=O
C30H32N12O2
null
null
N-{2-[1-(4-aminoquinazolin-6-yl)-3-[(1H-imidazol-1-yl)methyl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}-2-[butyl(methyl)amino]-N-methylacetamide
null
null
null