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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/C16H13Cl2N3/c17-11-6-5-9(7-12(11)18)10-8-15(10)21-16-19-13-3-1-2-4-14(13)20-16/h1-7,10,15H,8H2,(H2,19,20,21)/t10-,15+/m1/s1
ALWCOUVGZBVNAB-BMIGLBTASA-N
ClC1=C(Cl)C=C(C=C1)[C@H]1C[C@@H]1NC1=NC2=CC=CC=C2N1
C16H13Cl2N3
null
null
N-[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropyl]-1H-1,3-benzodiazol-2-amine
null
null
null
InChI=1S/C15H19F8N3O2S/c1-4-24-11(27)12(3,29(28)6-5-13(16,17)14(18,19)20)9(2)10-7-25-26(8-10)15(21,22)23/h7-9H,4-6H2,1-3H3,(H,24,27)
ALWDKXLOVMMBHO-UHFFFAOYSA-N
CCNC(=O)C(C)(C(C)C1=CN(N=C1)C(F)(F)F)[S](=O)CCC(F)(F)C(F)(F)F
C15H19F8N3O2S
null
null
N-ethyl-2-methyl-2-(3,3,4,4,4-pentafluorobutanesulfinyl)-3-[1-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
null
null
null
InChI=1S/C46H32N6O8S/c1-29-11-15-31(16-12-29)43-47-39(27-33-7-3-5-9-41(33)51(55)56)45(53)49(43)35-19-23-37(24-20-35)61(59,60)38-25-21-36(22-26-38)50-44(32-17-13-30(2)14-18-32)48-40(46(50)54)28-34-8-4-6-10-42(34)52(57)58/h3-28H,1-2H3
ALWDLWSSINQDDC-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC(=CC2=C(C=CC=C2)[N](=O)=O)C(=O)N1C1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(C=C1)N1C(=O)C(=CC2=C(C=CC=C2)[N](=O)=O)N=C1C1=CC=C(C)C=C1
C46H32N6O8S
CC1=CC=C(C=C1)C1=NC(=CC2=C(C=CC=C2)N(=O)=O)C(=O)N1C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N1C(=O)C(=CC2=C(C=CC=C2)N(=O)=O)N=C1C1=CC=C(C)C=C1
null
2-(4-methylphenyl)-1-(4-{4-[2-(4-methylphenyl)-4-[(2-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]benzenesulfonyl}phenyl)-4-[(2-nitrophenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one
null
null
null
InChI=1S/6C5H8N2.2BF4.Fe/c6*1-2-7-4-3-6-5-7;2*2-1(3,4)5;/h6*3-5H,2H2,1H3;;;/q;;;;;;2*-1;+2
ALWGARNKHBFFKB-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].CCN1C=C[N](=C1)[Fe++]([N]1=CN(CC)C=C1)([N]1=CN(CC)C=C1)([N]1=CN(CC)C=C1)([N]1=CN(CC)C=C1)[N]1=CN(CC)C=C1 |c:7,9,18,26,34,42,50,t:13,21,29,37,45,(6.63,1.54,;8.17,1.54,;9.71,1.54,;8.17,,;8.17,3.08,;,11.6,;1.33,10.83,;2.67,11.6,;2.83,13.13,;4.33,13.45,;5.1,12.11,;4.07,10.97,;8.17,11.79,;11.23,11....
C30H48B2F8FeN12
null
null
null
null
null
null
InChI=1S/C24H31N3S/c1-4-5-6-17-27(3)26-24(19(2)21-11-8-16-25-18-21)23-15-14-22(28-23)13-12-20-9-7-10-20/h8,11,14-16,18-20H,4-7,9-10,17H2,1-3H3
ALWIMAFOGXAUGK-UHFFFAOYSA-N
CCCCCN(C)N=C(C(C)C1=CN=CC=C1)C1=CC=C(S1)C#CC1CCC1
C24H31N3S
null
null
3-{1-[5-(2-cyclobutylethynyl)thiophen-2-yl]-1-(2-methyl-2-pentylhydrazin-1-ylidene)propan-2-yl}pyridine
null
null
null
InChI=1S/C29H40FNO2S2/c1-7-11-21(4)14-16-23(6)35-28(31-24-17-15-22(5)25(30)20-24)18-19-34-29-26(32-8-2)12-10-13-27(29)33-9-3/h10,12-13,15,17-21,23H,7-9,11,14,16H2,1-6H3/b19-18+,31-28?
ALWLAXIUGMXUOH-SHIKETOBSA-N
CCCC(C)CCC(C)SC(\C=C\SC1=C(OCC)C=CC=C1OCC)=NC1=CC(F)=C(C)C=C1
C29H40FNO2S2
null
null
(2E)-3-[(2,6-diethoxyphenyl)sulfanyl]-N-(3-fluoro-4-methylphenyl)-1-[(5-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H16F9N5O/c1-2-13-7-9-39(38-13)20-16(24(29,30)31)11-18(36-21(20)25(32,33)34)15-10-12(26)5-6-17(15)37-23(40)19-14(22(27)28)4-3-8-35-19/h3-11,22H,2H2,1H3,(H,37,40)
ALWMZFBGKUWWEI-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=C(N=C(C=C1C(F)(F)F)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC(F)=C1)C(F)(F)F
C25H16F9N5O
null
null
3-(difluoromethyl)-N-{2-[5-(3-ethyl-1H-pyrazol-1-yl)-4,6-bis(trifluoromethyl)pyridin-2-yl]-4-fluorophenyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C35H34ClF2N7O2/c1-19-11-25-24(16-41-43-25)30(31(19)36)28-20(5-2-7-39)12-22-29(32(28)38)23(15-40)34(42-33(22)45-9-4-10-46-27-13-26(27)45)47-18-35-6-3-8-44(35)17-21(37)14-35/h11-12,16,21,26-27H,2-6,8-10,13-14,17-18H2,1H3,(H,41,43)/t21-,26-,27+,35+/m1/s1
ALWODBQIBWCTCI-ISFAJCOVSA-N
[H][C@]12C[C@@]1([H])N(CCCO2)C1=NC(OC[C@@]23CCCN2C[C@H](F)C3)=C(C#N)C2=C1C=C(CCC#N)C(=C2F)C1=C2C=NNC2=CC(C)=C1Cl
C35H34ClF2N7O2
null
null
3-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-6-(5-chloro-6-methyl-1H-indazol-4-yl)-7-(2-cyanoethyl)-5-fluoro-1-[(1S,7R)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]isoquinoline-4-carbonitrile
null
null
null
InChI=1S/C11H9Cl2N3O2/c1-5-9(11(17)15-14)10(16-18-5)6-2-3-7(12)8(13)4-6/h2-4H,14H2,1H3,(H,15,17)
ALWPXDLBOITUGY-UHFFFAOYSA-N
CC1=C(C(=O)NN)C(=NO1)C1=CC(Cl)=C(Cl)C=C1
C11H9Cl2N3O2
null
null
3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
null
null
null
InChI=1S/C11H7IN2O/c1-6-7(5-15)2-3-8-10(6)11(12)9(4-13)14-8/h2-3,5,14H,1H3
ALWQPVHSIUHOSF-UHFFFAOYSA-N
CC1=C(C=CC2=C1C(=C(N2)C#N)I)C=O
C11H7IN2O
CC1=C(C=CC2=C1C(=C(N2)C#N)I)C=O
5-formyl-3-iodo-4-methyl-1H-indole-2-carbonitrile
5-formyl-3-iodo-4-methyl-1H-indole-2-carbonitrile
null
null
null
InChI=1S/C27H24F3NO3/c1-15-10-18(17-4-6-20(7-5-17)27(28,29)30)11-16(2)24(15)25-23(32)13-19(26(25)33)12-21-14-22(34-3)8-9-31-21/h4-11,14,19,25H,12-13H2,1-3H3
ALWSFYMGLQCQOT-UHFFFAOYSA-N
COC1=CC=NC(CC2CC(=O)C(C2=O)C2=C(C)C=C(C=C2C)C2=CC=C(C=C2)C(F)(F)F)=C1
C27H24F3NO3
null
null
2-[3,5-dimethyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-4-[(4-methoxypyridin-2-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C37H58O2S2.CH2Cl2.2Cl.Zr/c1-34(2,3)26-18-24(32(38)28(20-26)36(7,8)9)22-40-30-16-14-13-15-17-31(30)41-23-25-19-27(35(4,5)6)21-29(33(25)39)37(10,11)12;2-1-3;;;/h18-21,30-31,38-39H,13-17,22-23H2,1-12H3;1H2;;;/q;;2*-1;+4/p-2/t30-,31-;;;;/m0..../s1
ALWSTNJJJYSPGO-RHQDIBMLSA-L
ClCCl.[H][C@]12CCCCC[C@]1([H])[S@]1CC3=CC(=CC(=C3[O-][Zr+4]11([Cl-])([Cl-])[O-]C3=C(C=C(C=C3C[S@]21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |r,wU:32.36,4.2,wD:12.22,10.10,c:16,18,29,31,t:14,27,(7.88,.77,;9.21,,;10.55,.77,;9.86,8.9,;9.86,10.14,;10.63,11.48,;10.49,12.91,;9.16,13.68,;7.81,12.91,;7.55,11.48,;8.32,10.14,;8.32,8...
C38H58Cl4O2S2Zr
ClCCl.[H]C12CCCCCC1([H])[S]1CC3=CC(=CC(=C3[O-][Zr+4]11([Cl-])([Cl-])[O-]C3=C(C=C(C=C3C[S]21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
null
null
null
null
null
InChI=1S/C22H20F2N6O3S/c1-29-22(31)30(28-27-29)15-4-3-5-16(32-2)14(15)10-33-17-9-8-13(18(26-17)12-6-7-12)20-19(21(23)24)25-11-34-20/h3-5,8-9,11-12,21H,6-7,10H2,1-2H3
ALWXQRIUEODCPU-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(C2CC2)=C(C=C1)C1=C(N=CS1)C(F)F
C22H20F2N6O3S
null
null
1-{2-[({6-cyclopropyl-5-[4-(difluoromethyl)-1,3-thiazol-5-yl]pyridin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H8Cl2O2/c1-5(2,3-6)9-4(7)8/h3H2,1-2H3
ALWXVVNLIBBSOM-UHFFFAOYSA-N
CC(C)(CCl)OC(=O)Cl
C5H8Cl2O2
CC(C)(CCl)OC(=O)Cl
(1-chloro-2-methylpropan-2-yl) carbonochloridate
1-chloro-2-methylpropan-2-yl carbonochloridate
null
{"jp":1,"ep":1,"us":12}
null
InChI=1S/C24H21Cl3O4/c1-3-10-7-11(25)8-15(30-2)17(10)19-22(28)18-16-9-13(24(31-16)20(18)23(19)29)12-5-4-6-14(26)21(12)27/h4-8,13,16,18,20,24,29H,3,9H2,1-2H3
ALXBCTPYCGNMQK-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C4OC(CC4C4=C(Cl)C(Cl)=CC=C4)C3C2=O)C(OC)=CC(Cl)=C1
C24H21Cl3O4
CCC1=C(C2=C(O)C3C4OC(CC4C4=C(Cl)C(Cl)=CC=C4)C3C2=O)C(OC)=CC(Cl)=C1
null
4-(4-chloro-2-ethyl-6-methoxyphenyl)-8-(2,3-dichlorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C55H55BN2OS/c1-32-25-44-50-45(26-32)58(51-33(2)27-36(28-34(51)3)47-29-35-15-13-14-16-46(35)59-47)52-49(41-30-38(54(7,8)9)20-24-48(41)60-52)56(50)42-31-39(55(10,11)12)19-23-43(42)57(44)40-21-17-37(18-22-40)53(4,5)6/h13-31H,1-12H3
ALXIDMWYECXUBN-UHFFFAOYSA-N
B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=C2C6=C(S5)C=CC(=C6)C(C)(C)C)C7=C(C=C(C=C7C)C8=CC9=CC=CC=C9O8)C)C1=CC=C(C=C1)C(C)(C)C
C55H55BN2OS
B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=C2C6=C(S5)C=CC(=C6)C(C)(C)C)C7=C(C=C(C=C7C)C8=CC9=CC=CC=C9O8)C)C1=CC=C(C=C1)C(C)(C)C
14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,20-di-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.0²,⁷.0⁹,²⁴.0¹⁵,²³.0¹⁷,²²]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene
null
null
null
InChI=1S/C16H19NO4/c18-14-10-13(11-15(19)20)16(21)17(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,20)/t13-/m0/s1
ALXNUNDUFJZUJJ-ZDUSSCGKSA-N
null
C16H19NO4
null
2-[(3S)-2,5-dioxo-1-(4-phenylbutyl)pyrrolidin-3-yl]acetic acid
2-[(3S)-2,5-dioxo-1-(4-phenylbutyl)pyrrolidin-3-yl]acetic acid
null
null
null
InChI=1S/C46H47N5O8S/c1-3-58-38-27-33(13-12-32-8-7-9-37(26-32)56-2)40-30-50(21-18-34(40)28-38)46(53)44-17-16-43(59-44)45(52)48-35-14-15-41(42(29-35)51(54)55)47-36(19-20-49-22-24-57-25-23-49)31-60-39-10-5-4-6-11-39/h4-11,14-17,26-29,36,47H,3,18-25,30-31H2,1-2H3,(H,48,52)
ALXRZGWJBDLSAJ-UHFFFAOYSA-N
CCOC1=CC(C#CC2=CC(OC)=CC=C2)=C2CN(CCC2=C1)C(=O)C1=CC=C(O1)C(=O)NC1=CC(=C(NC(CCN2CCOCC2)CSC2=CC=CC=C2)C=C1)[N](=O)=O
C46H47N5O8S
null
null
5-{6-ethoxy-8-[2-(3-methoxyphenyl)ethynyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}-N-(4-{[4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)furan-2-carboxamide
null
null
null
InChI=1S/C22H21F3N6O3S/c1-4-13-6-5-7-17(31-21(32)30(2)28-29-31)15(13)11-34-20-26-16(12-35-20)19-14(10-22(23,24)25)8-9-18(27-19)33-3/h5-9,12H,4,10-11H2,1-3H3
ALXWOPJZBRCFER-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(CC(F)(F)F)C=CC(OC)=N1
C22H21F3N6O3S
null
null
1-{3-ethyl-2-[({4-[6-methoxy-3-(2,2,2-trifluoroethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H10ClF2N3OS/c1-2-21-14(13-10(17)4-3-5-11(13)18)8(6-9(16)15(21)22)12-7-23-20-19-12/h3-7H,2H2,1H3
ALXYMOLXLGPOQV-UHFFFAOYSA-N
CCN1C(=O)C(Cl)=CC(C2=CSN=N2)=C1C1=C(F)C=CC=C1F
C15H10ClF2N3OS
null
null
3-chloro-6-(2,6-difluorophenyl)-1-ethyl-5-(1,2,3-thiadiazol-4-yl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C22H33Cl3N2O14/c1-3-4-38-18-13(26-8(2)29)16(34)15(33)11(40-18)7-39-21(20(36)37)5-9(30)12(27-19(35)22(23,24)25)17(41-21)14(32)10(31)6-28/h3,9-18,28,30-34H,1,4-7H2,2H3,(H,26,29)(H,27,35)(H,36,37)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18-,21+/m0/s1
ALXZIWCYJQRZLB-SSBBFXHMSA-N
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl)(OC[C@H]1O[C@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
C22H33Cl3N2O14
[H]C1(OC(CC(O)C1NC(=O)C(Cl)(Cl)Cl)(OCC1OC(OCC=C)C(NC(C)=O)C(O)C1O)C(O)=O)C(O)C(O)CO
null
(2R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(prop-2-en-1-yloxy)oxan-2-yl]methoxy}-4-hydroxy-5-(2,2,2-trichloroacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
null
null
null
InChI=1S/C19H21N3O5/c23-14-2-1-3-15(24)16(14)17(25)13-10-20-11-22(18(13)26)12-4-6-19(7-5-12)21-8-9-27-19/h4,6,10-12,21,23H,1-3,5,7-9H2
ALYAACHKGZDJDY-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=CN(C3CCC4(NCCO4)C=C3)C2=O)C(=O)CCC1
C19H21N3O5
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-{1-oxa-4-azaspiro[4.5]dec-6-en-8-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C40H70N10O14S/c1-19(2)15-26(48-38(61)28(18-51)49-34(57)23(41)9-12-31(54)55)37(60)46-24(10-11-29(42)52)36(59)47-25(13-14-65-8)35(58)44-22(7)33(56)50-32(21(5)6)39(62)43-17-30(53)45-27(40(63)64)16-20(3)4/h19-28,32,51H,9-18,41H2,1-8H3,(H2,42,52)(H,43,62)(H,44,58)(H,45,53)(H,46,60)(H,47,59)(H,48,61)(H,49,57)(H,50,5...
ALYBKBLRJXXNFR-KUDVIRNGSA-N
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C40H70N10O14S
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-(methylsulfanyl)butanamido]propanamido]-3-methylbutanamido]acetamido}-4-methylpentanoic acid
null
null
null
InChI=1S/C69H104N18O40/c1-27(89)54(68(125)82-37(69(126)127)12-20-51(106)107)87-63(120)36(11-19-50(104)105)79-56(113)29(4-2-3-21-70)75-58(115)32(7-15-46(96)97)80-65(122)39(24-43(73)91)84-66(123)40(25-53(110)111)85-67(124)41(26-88)86-62(119)35(10-18-49(102)103)78-60(117)33(8-16-47(98)99)81-64(121)38(23-42(72)90)83-61(118...
ALYCBYFXWVXENN-MSMUSKQNSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C69H104N18O40
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-carboxypr...
null
null
null
InChI=1S/C20H13Cl2F3N2O2/c1-2-29-19(28)12-9-7-11(8-10-12)15-16(18(22)27-26-17(15)21)13-5-3-4-6-14(13)20(23,24)25/h3-10H,2H2,1H3
ALYCRQGYUMMOKY-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(C=CC=C1)C(F)(F)F
C20H13Cl2F3N2O2
CCOC(=O)C1=CC=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(C=CC=C1)C(F)(F)F
null
ethyl 4-{3,6-dichloro-5-[2-(trifluoromethyl)phenyl]pyridazin-4-yl}benzoate
null
null
null
InChI=1S/C14H13ClN2O/c1-10-4-2-3-5-13(10)17-14(18)16-12-8-6-11(15)7-9-12/h2-9H,1H3,(H2,16,17,18)
ALYDDYRVYLNXDG-UHFFFAOYSA-N
CC1=C(NC(=O)NC2=CC=C(Cl)C=C2)C=CC=C1
C14H13ClN2O
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)Cl
1-(4-chlorophenyl)-3-(2-methylphenyl)urea
1-(4-chlorophenyl)-3-(2-methylphenyl)urea
null
null
null
InChI=1S/C22H16F8N6O2S/c1-34-21(37)36(33-32-34)14-5-3-4-10(18(24)25)11(14)9-38-16-7-13(23)15(6-12(16)22(28,29)30)35-8-17(39-2)31-20(35)19(26)27/h3-8,18-19H,9H2,1-2H3
ALYHJWVMVBGFKM-UHFFFAOYSA-N
CSC1=CN(C(=N1)C(F)F)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C22H16F8N6O2S
null
null
1-[3-(difluoromethyl)-2-({4-[2-(difluoromethyl)-4-(methylsulfanyl)-1H-imidazol-1-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H8BrF8NOS/c16-9-4-25-5-11(26-6-14(19,20)21)12(9)13(18)8-2-1-7(3-10(8)17)27-15(22,23)24/h1-5,13H,6H2
ALYHTCXIBYNVFK-UHFFFAOYSA-N
FC(C1=C(F)C=C(SC(F)(F)F)C=C1)C1=C(Br)C=NC=C1OCC(F)(F)F
C15H8BrF8NOS
FC(C1=C(F)C=C(SC(F)(F)F)C=C1)C1=C(Br)C=NC=C1OCC(F)(F)F
null
3-bromo-4-[fluoro({2-fluoro-4-[(trifluoromethyl)sulfanyl]phenyl})methyl]-5-(2,2,2-trifluoroethoxy)pyridine
null
null
null
InChI=1S/C22H29F3N4O5/c1-5-29(6-2)27-18(30)16-7-8-33-19(16)26-20(31)22(21(3,24)25)12-17(28-34-22)13-9-14(23)11-15(10-13)32-4/h9-11,16,19H,5-8,12H2,1-4H3,(H,26,31)(H,27,30)
ALYJECLZYRXGNL-UHFFFAOYSA-N
CCN(CC)NC(=O)C1CCOC1NC(=O)C1(CC(=NO1)C1=CC(OC)=CC(F)=C1)C(C)(F)F
C22H29F3N4O5
null
null
N-[3-(N',N'-diethylhydrazinecarbonyl)oxolan-2-yl]-5-(1,1-difluoroethyl)-3-(3-fluoro-5-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H14Br2F3N5OS/c1-10-9-12(31-29-18(22)19(23)30-31)7-8-13(10)14-5-3-4-6-15(14)28-20(32)16-17(21(24,25)26)27-11(2)33-16/h3-9H,1-2H3,(H,28,32)
ALYNRBGKQWUDKJ-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1=C(C=CC=C1)C1=C(C)C=C(C=C1)N1N=C(Br)C(Br)=N1)C(F)(F)F
C21H14Br2F3N5OS
null
null
N-[4'-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-2'-methyl-[1,1'-biphenyl]-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C16H9ClF3N3O2/c17-13-11-5-4-8(6-12(11)15(25)23-22-13)14(24)21-10-3-1-2-9(7-10)16(18,19)20/h1-7H,(H,21,24)(H,23,25)
ALYRSZDPRMLKEV-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(NC(=O)C2=CC=C3C(Cl)=NNC(=O)C3=C2)=C1
C16H9ClF3N3O2
C1=CC(=CC(=C1)NC(=O)C2=CC3=C(C=C2)C(=NNC3=O)Cl)C(F)(F)F
1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydrophthalazine-6-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000209","CHEMONTID:0004551","CHEMONTID:0000208","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000...
{"ca":2,"us":4}
null
InChI=1S/C18H16N2O3/c1-9-14(18(22)23)11-6-4-7-12(16(11)19-9)15-10-5-2-3-8-13(10)20-17(15)21/h2-3,5,8,19H,4,6-7H2,1H3,(H,20,21)(H,22,23)/b15-12-
ALYSNSNKZFFHMC-QINSGFPZSA-N
CC1=C(C2=C(N1)/C(=C\3/C4=CC=CC=C4NC3=O)/CCC2)C(=O)O
C18H16N2O3
CC1=C(C2=C(N1)C(=C3C4=CC=CC=C4NC3=O)CCC2)C(=O)O
(7Z)-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxylic acid
(Z)-2'-methyl-2-oxo-5',6'-dihydro-1H,1'H,2H,4'H-[3,7'-biindolylidene]-3'-carboxylic acid
null
{"jp":2,"wo":3,"cn":2,"ep":3,"us":4}
null
InChI=1S/C23H34N6O9/c1-10(24)19(33)27-16(9-17(25)32)22(36)28-15(8-13-4-6-14(31)7-5-13)21(35)26-11(2)20(34)29-18(12(3)30)23(37)38/h4-7,10-12,15-16,18,30-31H,8-9,24H2,1-3H3,(H2,25,32)(H,26,35)(H,27,33)(H,28,36)(H,29,34)(H,37,38)/t10-,11-,12+,15-,16-,18-/m0/s1
ALYUSKRZSXQTLK-LWZCKADYSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(O)=O
C23H34N6O9
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C22H17FN6O2/c1-30-14-6-7-18-19(9-14)29-13(10-25-27-29)8-20-21(24-12-28(18)20)22-26-17(11-31-22)15-4-2-3-5-16(15)23/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m1/s1
ALZAKRDYGAGQTH-QGZVFWFLSA-N
COC1=CC2=C(C=C1)N3C=NC(=C3CC4=CN=NN42)C5=N[C@H](CO5)C6=CC=CC=C6F
C22H17FN6O2
COC1=CC2=C(C=C1)N3C=NC(=C3CC4=CN=NN42)C5=NC(CO5)C6=CC=CC=C6F
(4S)-4-(2-fluorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
9-[(4S)-4-(2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-16-methoxy-2,3,4,10,12-pentaazatetracyclo[11.4.0.0²,⁶.0⁸,¹²]heptadeca-1(17),3,5,8,10,13,15-heptaene
null
null
null
InChI=1S/C19H14BrF5IN5O4S/c1-27-36(33,34)17-15(28-14-4-3-9(20)7-30(14)17)31-8-29(2)12-6-13(11(26)5-10(12)16(31)32)35-19(24,25)18(21,22)23/h3-7,27H,8H2,1-2H3
ALZBXELWYDRWHL-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(C)C2=CC(OC(F)(F)C(F)(F)F)=C(I)C=C2C1=O
C19H14BrF5IN5O4S
null
null
6-bromo-2-[6-iodo-1-methyl-4-oxo-7-(1,1,2,2,2-pentafluoroethoxy)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C29H32FN3O4/c1-21-28(20-36-25-9-8-23(17-24(25)30)33-12-15-34-16-13-33)37-27-7-2-6-26(29(21)27)35-14-4-11-32-19-22-5-3-10-31-18-22/h2-3,5-10,17-18,32H,4,11-16,19-20H2,1H3
ALZCXYRTTQMERU-UHFFFAOYSA-N
CC1=C(COC2=C(F)C=C(C=C2)N2CCOCC2)OC2=CC=CC(OCCCNCC3=CN=CC=C3)=C12
C29H32FN3O4
null
null
{3-[(2-{[2-fluoro-4-(morpholin-4-yl)phenoxy]methyl}-3-methyl-1-benzofuran-4-yl)oxy]propyl}[(pyridin-3-yl)methyl]amine
null
null
null
InChI=1S/C61H97N17O24S/c1-26(2)46(77-58(98)40(24-45(86)87)72-51(91)29(5)67-48(88)27(3)66-49(89)28(4)68-56(96)38(22-43(65)83)73-52(92)34(63)18-20-103-8)59(99)74-37(21-32-12-14-33(81)15-13-32)55(95)69-30(6)50(90)70-35(11-9-10-19-62)54(94)78-47(31(7)80)60(100)75-39(23-44(84)85)57(97)71-36(16-17-42(64)82)53(93)76-41(25-79)...
ALZIUNBLBBIOOE-FCGDFYQVSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O
C61H97N17O24S
null
null
(3S)-3-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]propanamido]propanamido]propanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]hexanamido]-3-hydroxybutanamido]-...
null
null
null
InChI=1S/C21H25ClN2O3.2ClH/c1-26-18-9-7-17(8-10-18)24-14-12-23(13-15-24)11-4-16-27-21(25)19-5-2-3-6-20(19)22;;/h2-3,5-10H,4,11-16H2,1H3;2*1H
ALZLDMXEORSQQD-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1CCN(CCCOC(=O)C2=C(Cl)C=CC=C2)CC1.Cl.Cl
C21H27Cl3N2O3
null
null
3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl 2-chlorobenzoate dihydrochloride
null
null
null
InChI=1S/C14H20N6O4/c1-21-11-15-9(16-12(19-11)22-2)7-5-6-8-10-17-13(23-3)20-14(18-10)24-4/h5-8H2,1-4H3
ALZLOKPEDWJRQC-UHFFFAOYSA-N
COC1=NC(OC)=NC(CCCCC2=NC(OC)=NC(OC)=N2)=N1
C14H20N6O4
null
null
2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)butyl]-4,6-dimethoxy-1,3,5-triazine
null
null
null
InChI=1S/C25H23FO3/c1-17-5-7-19(8-6-17)24(20-9-10-20)25(27)28-16-18-3-2-4-23(15-18)29-22-13-11-21(26)12-14-22/h2-8,11-15,20,24H,9-10,16H2,1H3
ALZMCADUYWWSBU-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(C1CC1)C(=O)OCC1=CC(OC2=CC=C(F)C=C2)=CC=C1
C25H23FO3
null
null
[3-(4-fluorophenoxy)phenyl]methyl 2-cyclopropyl-2-(4-methylphenyl)acetate
null
null
null
InChI=1S/C27H28ClF3N6O2/c1-34(23(38)16-35-12-3-2-4-13-35)17-5-7-18(8-6-17)36-14-11-20-24(26(36)39)37(33-25(20)27(29,30)31)19-9-10-21(28)22(32)15-19/h5-10,15H,2-4,11-14,16,32H2,1H3
ALZMNYAWRDECRZ-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CC=C(C=C1)N1CCC2=C(N(N=C2C(F)(F)F)C2=CC(N)=C(Cl)C=C2)C1=O
C27H28ClF3N6O2
null
null
N-{4-[1-(3-amino-4-chlorophenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C28H30N3.2C20H22N3.Ir/c1-27(2,3)16-18-9-11-23-21(14-18)25-20(8-7-13-29-25)26-30-22-15-19(17-28(4,5)6)10-12-24(22)31(23)26;2*1-15(2)18-8-5-9-19(16(3)4)20(18)23-12-11-22(14-23)17-7-6-10-21-13-17;/h7,9-15H,16-17H2,1-6H3;2*5-6,8-13,15-16H,1-4H3;/q-1;2*-3;+7
ALZMZRPNNWZJLX-UHFFFAOYSA-N
C12=CC(=CC=C1N1C3=CC=C(C=C3[N]3=C1C1=C2N=CC=[C-]1[Ir+7]312=3=[C--]4N(C5=CN=CC=[C-]15)C=CN4C1=C(C=CC=C1C(C)C)C(C)C)CC(C)(C)C)CC(C)(C)C.C1=NC=C([C-]2=C1)N1[C--]=3N(C2=C(C=CC=C2C(C)C)C(C)C)C=C1
C68H74IrN9
null
null
5',5''-bis[2,6-bis(propan-2-yl)phenyl]-4,12-bis(2,2-dimethylpropyl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':5,7''-bis([2,5,11]triaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-icosaene-2...
null
null
null
InChI=1S/C19H19ClF3N3OS/c1-12(27)24-9-13-10-25-17(8-16(13)20)26-6-5-18(11-26,19(21,22)23)14-3-2-4-15(28)7-14/h2-4,7-8,10,28H,5-6,9,11H2,1H3,(H,24,27)
ALZOCWOIVHSARR-UHFFFAOYSA-N
CC(=O)NCC1=C(Cl)C=C(N=C1)N1CCC(C1)(C1=CC(S)=CC=C1)C(F)(F)F
C19H19ClF3N3OS
CC(=O)NCC1=C(Cl)C=C(N=C1)N1CCC(C1)(C1=CC(S)=CC=C1)C(F)(F)F
null
N-({4-chloro-6-[3-(3-sulfanylphenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide
null
null
null
InChI=1S/C20H18BrClN2O4/c1-9-6-7-12-13(22)8-10(2)14(15(12)11(9)3)16-17(28-20(26)27-5)18(21)23-24(4)19(16)25/h6-8H,1-5H3
ALZODRSMTJNRSH-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(C)C=C(Cl)C2=C1C(C)=C(C)C=C2
C20H18BrClN2O4
null
null
3-bromo-5-(4-chloro-2,7,8-trimethylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H12Cl2N2O/c17-9-16(21)20(12-7-5-11(18)6-8-12)15-10-19-14-4-2-1-3-13(14)15/h1-8,10,19H,9H2
ALZOOYPQGWRTKB-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CN2)N(C3=CC=C(C=C3)Cl)C(=O)CCl
C16H12Cl2N2O
C1=CC=C2C(=C1)C(=CN2)N(C3=CC=C(C=C3)Cl)C(=O)CCl
2-chloro-N-(4-chlorophenyl)-N-(1H-indol-3-yl)acetamide
2-chloro-N-(4-chlorophenyl)-N-(1H-indol-3-yl)acetamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0001099","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004527","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
null
null
InChI=1S/C24H15FN4O2/c25-22-10-18(15-29-23(22)14-28)20(11-24(30)31-19-4-2-1-3-5-19)21(13-27)17-8-6-16(12-26)7-9-17/h1-10,15,20-21H,11H2/t20-,21-/m0/s1
ALZVOXGXTKYYSY-VSVVGSIZSA-N
FC1=CC(=CN=C1C#N)[C@H](CC(=O)OC1=CC=CC=C1)[C@@H](C#N)C1=CC=C(C=C1)C#N
C24H15FN4O2
null
null
phenyl (3R,4R)-4-cyano-3-(6-cyano-5-fluoropyridin-3-yl)-4-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
ALZVPLKYDKJKQU-UHFFFAOYSA-N
CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)[O-])[NH3+]
C12H16N2O4
CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)[O-])[NH3+]
2-(2-azaniumylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
2-(2-aminopropanamido)-3-(4-hydroxyphenyl)propanoic acid
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0002402","CHEMONTID:0002309","CHEMONTID:0002551","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0004646","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001...
{"jp":1,"wo":8,"ep":16,"us":12}
null
InChI=1S/C21H19BrFN5O2S/c1-4-18-24-19(20(23)31-18)13-8-9-17(15(22)10-13)30-11-14-12(2)6-5-7-16(14)28-21(29)27(3)25-26-28/h5-10H,4,11H2,1-3H3
ALZXEHYNMUEDQS-UHFFFAOYSA-N
CCC1=NC(=C(F)S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C21H19BrFN5O2S
null
null
1-(2-{[2-bromo-4-(2-ethyl-5-fluoro-1,3-thiazol-4-yl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H18F4N4O3/c1-30-22(32)31(29-28-30)20-9-5-8-18(23(25,26)27)17(20)14-34-21-11-10-16(12-19(21)24)33-13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3
AMAALWYUACIKCA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(OCC3=CC=CC=C3)C=C2)C(=CC=C1)C(F)(F)F
C23H18F4N4O3
null
null
1-(2-{[4-(benzyloxy)-2-fluorophenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H18Cl2N2O/c29-22-13-9-19(10-14-22)17-25(20-11-15-23(30)16-12-20)28(33)24-6-2-4-8-27(24)32-18-21-5-1-3-7-26(21)31-32/h1-18H/b25-17+
AMAHUTMFXFRQDP-KOEQRZSOSA-N
ClC1=CC=C(\C=C(\C(=O)C2=C(C=CC=C2)N2C=C3C=CC=CC3=N2)C2=CC=C(Cl)C=C2)C=C1
C28H18Cl2N2O
null
null
(2E)-2,3-bis(4-chlorophenyl)-1-[2-(2H-indazol-2-yl)phenyl]prop-2-en-1-one
null
null
null
InChI=1S/C21H24N2O2S/c1-16-4-5-17(2)21-15-23(12-10-20(16)21)11-3-13-26(24,25)19-8-6-18(14-22)7-9-19/h4-9H,3,10-13,15H2,1-2H3
AMAJQNWHRKPGPL-UHFFFAOYSA-N
CC1=C2CCN(CCC[S](=O)(=O)C3=CC=C(C=C3)C#N)CC2=C(C)C=C1
C21H24N2O2S
null
null
4-[3-(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)propanesulfonyl]benzonitrile
null
null
null
InChI=1S/C16H19F8N3OS2/c1-12(2,10-7-25-9-26-8-10)14(19,11(29)27(3)4)30(28)6-5-13(17,18)15(20,21)16(22,23)24/h7-9H,5-6H2,1-4H3
AMAKQDABMRLDQC-UHFFFAOYSA-N
CN(C)C(=S)C(F)([S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CN=CN=C1
C16H19F8N3OS2
null
null
2-fluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-N,N,3-trimethyl-3-(pyrimidin-5-yl)butanethioamide
null
null
null
InChI=1S/C22H20N4O2/c1-13-5-6-16-17(9-13)25-22(18-11-19(27-3)20(28-4)12-24-18)26-21(16)15-7-8-23-14(2)10-15/h5-12H,1-4H3
AMAMJWCAIZEOBG-UHFFFAOYSA-N
COC1=C(OC)C=C(N=C1)C1=NC2=C(C=CC(C)=C2)C(=N1)C1=CC=NC(C)=C1
C22H20N4O2
null
null
2-(4,5-dimethoxypyridin-2-yl)-7-methyl-4-(2-methylpyridin-4-yl)quinazoline
null
null
null
InChI=1S/C30H40N6OS/c1-16(2)25-26-19(5)28(20-6-9-35(10-7-20)13-21-12-24-23(33-21)8-11-37-24)38-30(26)34-27(25)22-14-36-29(31-15-32-36)18(4)17(22)3/h14-16,20-21,23-24,33-34H,6-13H2,1-5H3/t21-,23-,24-/m0/s1
AMAUZVLKMZNUOH-XWGVYQGASA-N
[H][C@]12CCO[C@@]1([H])C[C@@H](CN1CCC(CC1)C1=C(C)C3=C(NC(=C3C(C)C)C3=CN4N=CN=C4C(C)=C3C)S1)N2
C30H40N6OS
[H]C12CCOC1([H])CC(CN1CCC(CC1)C1=C(C)C3=C(NC(=C3C(C)C)C3=CN4N=CN=C4C(C)=C3C)S1)N2
null
1-{[(3aS,5S,6aS)-hexahydro-2H-furo[3,2-b]pyrrol-5-yl]methyl}-4-(5-{7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-methyl-4-(propan-2-yl)-6H-thieno[2,3-b]pyrrol-2-yl)piperidine
null
null
null
InChI=1S/C33H36FN3O6S/c1-4-5-17-37(26-11-13-27(42-2)14-12-26)30(38)21-36-20-28(23-8-15-29-24(19-23)16-18-43-29)31(33(39)35-44(3,40)41)32(36)22-6-9-25(34)10-7-22/h6-16,18-19,28,31-32H,4-5,17,20-21H2,1-3H3,(H,35,39)/t28-,31-,32+/m1/s1
AMAZWEMXMHHSDS-ADVLSPMASA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OC=CC2=C1)C1=CC=C(OC)C=C1
C33H36FN3O6S
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-1-{[butyl(4-methoxyphenyl)carbamoyl]methyl}-2-(4-fluorophenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H18ClF/c1-2-3-4-5-17-11-8-16(14-19(17)20)7-6-15-9-12-18(21)13-10-15/h8-14H,2-5H2,1H3
AMBAUXFQHZPJSP-UHFFFAOYSA-N
CCCCCC1=C(Cl)C=C(C=C1)C#CC1=CC=C(F)C=C1
C19H18ClF
null
null
2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1-pentylbenzene
null
null
null
InChI=1S/C30H23ClN4O4S/c1-38-23-14-16-25(17-15-23)39-24-12-6-20(7-13-24)18-32-34-28(36)19-40-30-33-27-5-3-2-4-26(27)29(37)35(30)22-10-8-21(31)9-11-22/h2-18H,19H2,1H3,(H,34,36)
AMBAXKUIYOBNJV-UHFFFAOYSA-N
COC1=CC=C(OC2=CC=C(C=NNC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C3=CC=C(Cl)C=C3)C=C2)C=C1
C30H23ClN4O4S
null
null
2-{[3-(4-chlorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N'-{[4-(4-methoxyphenoxy)phenyl]methylidene}acetohydrazide
null
null
null
InChI=1S/C20H14Br2ClF3N4/c1-29-19(20(24,25)26,13-7-14(21)9-15(22)8-13)10-17(28-29)12-2-3-18(16(23)6-12)30-5-4-27-11-30/h2-9,11H,10H2,1H3
AMBIBJUJVFZJSO-UHFFFAOYSA-N
CN1N=C(CC1(C1=CC(Br)=CC(Br)=C1)C(F)(F)F)C1=CC(Cl)=C(C=C1)N1C=CN=C1
C20H14Br2ClF3N4
null
null
1-{2-chloro-4-[5-(3,5-dibromophenyl)-1-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}-1H-imidazole
null
null
null
InChI=1S/C41H38N8O6/c1-3-4-22-53-37-26-33(46-47-41-45-34(27-42)36(28-43)48(41)2)32(44-38(50)29-14-8-5-9-15-29)25-35(37)49(20-23-54-39(51)30-16-10-6-11-17-30)21-24-55-40(52)31-18-12-7-13-19-31/h5-19,25-26H,3-4,20-24H2,1-2H3,(H,44,50)
AMBKSFWTNKSVOD-UHFFFAOYSA-N
CCCCOC1=C(C=C(NC(=O)C2=CC=CC=C2)C(=C1)N=NC1=NC(C#N)=C(C#N)N1C)N(CCOC(=O)C1=CC=CC=C1)CCOC(=O)C1=CC=CC=C1
C41H38N8O6
CCCCOC1=C(C=C(NC(=O)C2=CC=CC=C2)C(=C1)N=NC1=NC(C#N)=C(C#N)N1C)N(CCOC(=O)C1=CC=CC=C1)CCOC(=O)C1=CC=CC=C1
null
2-({5-benzamido-2-butoxy-4-[2-(4,5-dicyano-1-methyl-1H-imidazol-2-yl)diazen-1-yl]phenyl}[2-(benzoyloxy)ethyl]amino)ethyl benzoate
null
null
null
InChI=1S/C22H15ClF10N4O/c1-9(35-20(38)16-13(23)3-2-4-34-16)5-10-6-11(21(28,29)30)17(12(7-10)22(31,32)33)37-15(19(26)27)8-14(36-37)18(24)25/h2-4,6-9,18-19H,5H2,1H3,(H,35,38)
AMBMBVCXURBQEN-UHFFFAOYSA-N
CC(CC1=CC(=C(N2N=C(C=C2C(F)F)C(F)F)C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=C(Cl)C=CC=N1
C22H15ClF10N4O
CC(CC1=CC(=C(N2N=C(C=C2C(F)F)C(F)F)C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=C(Cl)C=CC=N1
null
N-(1-{4-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-3,5-bis(trifluoromethyl)phenyl}propan-2-yl)-3-chloropyridine-2-carboxamide
null
null
null
InChI=1S/C20H19NO2/c22-19-9-6-15(7-10-19)11-12-21-20(23)14-16-5-8-17-3-1-2-4-18(17)13-16/h1-10,13,22H,11-12,14H2,(H,21,23)
AMBRRGDNFGNZNK-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)CC(=O)NCCC3=CC=C(C=C3)O
C20H19NO2
C1=CC=C2C=C(C=CC2=C1)CC(=O)NCCC3=CC=C(C=C3)O
N-[2-(4-hydroxyphenyl)ethyl]-2-naphthalen-2-ylacetamide
N-[2-(4-hydroxyphenyl)ethyl]-2-(naphthalen-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituen...
null
null
InChI=1S/C79H120N22O26/c1-5-41(4)65(100-61(107)37-82)77(124)87-38-62(108)88-45(24-25-63(109)110)67(114)98-54(35-60(86)106)78(125)101-28-16-23-56(101)76(123)99-55(39-102)75(122)93-48(30-42-17-8-6-9-18-42)69(116)89-44(21-12-14-26-80)66(113)91-47(29-40(2)3)68(115)92-49(31-43-19-10-7-11-20-43)70(117)97-53(36-64(111)112)74(...
AMBSNOVNHKDDPU-XFFHYMKWSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C79H120N22O26
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]acetamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanamido]hexanamido]-4-methylpenta...
null
null
null
InChI=1S/C13H14FNO2/c1-3-5-6-7-11-10(14)8-9-12(15-11)13(16)17-4-2/h8-9H,3-5H2,1-2H3
AMBXIDNDSAORHZ-UHFFFAOYSA-N
CCCC#CC1=C(C=CC(=N1)C(=O)OCC)F
C13H14FNO2
CCCC#CC1=C(C=CC(=N1)C(=O)OCC)F
ethyl 5-fluoro-6-pent-1-ynylpyridine-2-carboxylate
ethyl 5-fluoro-6-(pent-1-yn-1-yl)pyridine-2-carboxylate
null
null
null
InChI=1S/C40H56N12O10/c1-20(2)33(41)39(61)51-28(13-24-15-43-27-10-7-6-9-26(24)27)36(58)44-17-31(53)50-29(14-25-16-42-19-46-25)37(59)47-22(4)35(57)49-23(5)40(62)52-12-8-11-30(52)38(60)48-21(3)34(56)45-18-32(54)55/h6-7,9-10,15-16,19-23,28-30,33,43H,8,11-14,17-18,41H2,1-5H3,(H,42,46)(H,44,58)(H,45,56)(H,47,59)(H,48,60)(H,...
AMBZNMQMUZNAEY-HUOPSNBSSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(O)=O
C40H56N12O10
null
null
2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]acetic acid
null
null
null
InChI=1S/C26H27F3N2O2S.C2H2O4/c1-16-12-17(25-13-20-21(26(27,28)29)4-2-7-24(20)34-25)9-11-31(16)14-18(32)15-33-23-6-3-5-22-19(23)8-10-30-22;3-1(4)2(5)6/h2-8,10,13,16-18,30,32H,9,11-12,14-15H2,1H3;(H,3,4)(H,5,6)/t16-,17-,18+;/m1./s1
AMCANUOZBANCJI-GDMHMRSESA-N
C[C@@H]1C[C@@H](CCN1C[C@@H](COC2=CC=CC3=C2C=CN3)O)C4=CC5=C(C=CC=C5S4)C(F)(F)F.C(=O)(C(=O)O)O
C28H29F3N2O6S
CC1CC(CCN1CC(COC2=CC=CC3=C2C=CN3)O)C4=CC5=C(C=CC=C5S4)C(F)(F)F.C(=O)(C(=O)O)O
(2S)-1-(1H-indol-4-yloxy)-3-[(2R,4R)-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid
(2S)-1-(1H-indol-4-yloxy)-3-[(2R,4R)-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol; oxalic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0002341","CHEMONTID:0003482","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0000346","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0001205","CHEMONTID:000...
{"ep":1,"us":2}
null
InChI=1S/C27H31N2O.ClH/c1-3-21-18-29(17-20-10-8-19(2)9-11-20)15-13-22(21)16-26(29)27(30)24-12-14-28-25-7-5-4-6-23(24)25;/h3-12,14,21-22,26-27,30H,1,13,15-18H2,2H3;1H/q+1;/p-1/t21-,22-,26-,27+,29+;/m0./s1
AMCCKSFRAXSCHH-KPQCZIQMSA-M
[Cl-].[H][C@@]12CC[N@@+](CC3=CC=C(C)C=C3)(C[C@@H]1C=C)[C@@]([H])(C2)[C@H](O)C1=CC=NC2=C1C=CC=C2
C27H31ClN2O
null
null
(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
null
null
null
InChI=1S/C29H34N4O5.C5H11NO2S/c1-4-9-23-26-27(32(3)31-23)28(34)33(25(30-26)19-20-10-7-6-8-11-20)16-17-38-22-14-12-21(13-15-22)18-24(29(35)36)37-5-2;1-9-3-2-4(6)5(7)8/h6-8,10-15,24H,4-5,9,16-19H2,1-3H3,(H,35,36);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
AMCCTXDTVCBQPO-VWMHFEHESA-N
CSCC[C@H](N)C(O)=O.CCCC1=NN(C)C2=C1N=C(CC1=CC=CC=C1)N(CCOC1=CC=C(CC(OCC)C(O)=O)C=C1)C2=O
C34H45N5O7S
CSCCC(N)C(O)=O.CCCC1=NN(C)C2=C1N=C(CC1=CC=CC=C1)N(CCOC1=CC=C(CC(OCC)C(O)=O)C=C1)C2=O
null
(2S)-2-amino-4-(methylsulfanyl)butanoic acid; 3-[4-(2-{5-benzyl-1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}ethoxy)phenyl]-2-ethoxypropanoic acid
null
null
null
InChI=1S/C17H21NO10S/c1-7(2)29-17-15(21)14(20)13(19)12(28-17)5-25-16(22)8-3-10-11(27-6-26-10)4-9(8)18(23)24/h3-4,7,12-15,17,19-21H,5-6H2,1-2H3/t12-,13+,14+,15-,17+/m1/s1
AMCIXARHMVUQSV-HNLJFRNMSA-N
CC(C)S[C@@H]1O[C@H](COC(=O)C2=C(C=C3OCOC3=C2)[N](=O)=O)[C@H](O)[C@H](O)[C@H]1O
C17H21NO10S
null
null
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(propan-2-ylsulfanyl)oxan-2-yl]methyl 6-nitro-2H-1,3-benzodioxole-5-carboxylate
null
null
null
InChI=1S/C39H25N5/c1-24-7-9-37-34(13-24)35-14-25(2)8-10-38(35)43(37)30-18-29(28-16-26(21-40)15-27(17-28)22-41)19-31(20-30)44-36-6-4-3-5-32(36)33-11-12-42-23-39(33)44/h3-20,23H,1-2H3
AMCPCGFUSGZUHR-UHFFFAOYSA-N
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C#N)C#N)N1C2=CC=CC=C2C2=CC=NC=C12
C39H25N5
null
null
3'-(3,6-dimethyl-9H-carbazol-9-yl)-5'-{9H-pyrido[3,4-b]indol-9-yl}-[1,1'-biphenyl]-3,5-dicarbonitrile
null
null
null
InChI=1S/C14H11FN4S2/c1-4-5-19-12(10(15)6-9(7-16)14(19)21)11-8(2)13(20)18(3)17-11/h1,6,20H,5H2,2-3H3
AMCSJWLYTKZDBA-UHFFFAOYSA-N
CN1N=C(C(C)=C1S)C1=C(F)C=C(C#N)C(=S)N1CC#C
C14H11FN4S2
null
null
6-(1,4-dimethyl-5-sulfanyl-1H-pyrazol-3-yl)-5-fluoro-1-(prop-2-yn-1-yl)-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C27H27ClN4O3S/c1-6-10-18-11-9-12-22(32-27(33)31(5)29-30-32)20(18)15-35-23-14-21(28)19(13-17(23)4)26-24(34-8-3)16-36-25(26)7-2/h9,11-14,16H,7-8,15H2,1-5H3
AMCUCJRRNPZREJ-UHFFFAOYSA-N
CCOC1=CSC(CC)=C1C1=C(Cl)C=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C(C)=C1
C27H27ClN4O3S
null
null
1-(2-{[5-chloro-4-(4-ethoxy-2-ethylthiophen-3-yl)-2-methylphenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21F2N7O3/c1-12-18(25-28(2)20(12)32-4)13-8-14(10-24-9-13)33-11-16-15(19(22)23)6-5-7-17(16)30-21(31)29(3)26-27-30/h5-10,19H,11H2,1-4H3
AMCVTDALHZFOJF-UHFFFAOYSA-N
COC1=C(C)C(=NN1C)C1=CC(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)=CN=C1
C21H21F2N7O3
null
null
1-[3-(difluoromethyl)-2-({[5-(5-methoxy-1,4-dimethyl-1H-pyrazol-3-yl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H31FN2O2/c1-5-20-15-28(14-19-11-7-6-8-12-19)16-22-25(31-17(2)3)24(26(30)29(20)22)23-18(4)10-9-13-21(23)27/h6-13,17,20,22H,5,14-16H2,1-4H3
AMCYOLCSJICOFM-UHFFFAOYSA-N
CCC1CN(CC2=CC=CC=C2)CC2N1C(=O)C(=C2OC(C)C)C1=C(C)C=CC=C1F
C26H31FN2O2
null
null
2-benzyl-4-ethyl-7-(2-fluoro-6-methylphenyl)-8-(propan-2-yloxy)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C30H42ClNOS2/c1-8-12-26(18-17-22(3)9-2)35-28(19-20-34-27-16-10-13-23(4)29(27)31)32-24-14-11-15-25(21-24)33-30(5,6)7/h10-11,13-16,19-22,26H,8-9,12,17-18H2,1-7H3/b20-19+,32-28?
AMDABXXDMUKXTA-CQDHCIJPSA-N
CCCC(CCC(C)CC)SC(\C=C\SC1=C(Cl)C(C)=CC=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C30H42ClNOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(2-chloro-3-methylphenyl)sulfanyl]-1-[(7-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H18N2O/c1-11-12(2)21-17-9-16-14(8-15(11)17)10-20-19(22)18(16)13-6-4-3-5-7-13/h3-9,18,21H,10H2,1-2H3,(H,20,22)
AMDAJEMTDUSXNR-UHFFFAOYSA-N
CC1=C(C)C2=CC3=C(C=C2N1)C(C(=O)NC3)C1=CC=CC=C1
C19H18N2O
null
null
2,3-dimethyl-8-phenyl-1H,5H,6H,7H,8H-pyrrolo[2,3-g]isoquinolin-7-one
null
null
null
InChI=1S/C15H12BrF2N5O3S/c1-23-13(9(16)7-21-23)12-11(4-3-10(22-12)14(17)18)26-15-19-5-8(6-20-15)27(2,24)25/h3-7,14H,1-2H3
AMDBXZLCLYDEBW-UHFFFAOYSA-N
CN1N=CC(Br)=C1C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(=N1)C(F)F
C15H12BrF2N5O3S
null
null
2-{[2-(4-bromo-1-methyl-1H-pyrazol-5-yl)-6-(difluoromethyl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C21H17O2P/c22-24(19-10-3-1-4-11-19,20-12-5-2-6-13-20)16-18-15-17-9-7-8-14-21(17)23-18/h1-15H,16H2
AMDBYTWLTQUQNF-UHFFFAOYSA-N
O=[P](CC1=CC2=CC=CC=C2O1)(C1=CC=CC=C1)C1=CC=CC=C1
C21H17O2P
null
null
2-[(diphenylphosphoroso)methyl]-1-benzofuran
null
null
null
InChI=1S/C15H9ClF2O4.C6H15N.Na/c16-12-6-9(17)1-2-11(12)7-3-8(5-10(18)4-7)13(14(19)20)15(21)22;1-4-7(5-2)6-3;/h1-6,13H,(H,19,20)(H,21,22);4-6H2,1-3H3;
AMDDDRPRLJKKRY-UHFFFAOYSA-N
[Na].CCN(CC)CC.OC(=O)C(C(O)=O)C1=CC(F)=CC(=C1)C1=C(Cl)C=C(F)C=C1
C21H24ClF2NNaO4
null
null
2-{2'-chloro-4',5-difluoro-[1,1'-biphenyl]-3-yl}propanedioic acid triethylamine sodium
null
null
null
InChI=1S/C26H30F5N5O/c1-14(2)18-10-17(36-22(24(27)28)8-9-32-36)11-19(15(3)4)20(18)13-35(16-6-7-16)25(37)21-12-34(5)33-23(21)26(29,30)31/h8-12,14-16,24H,6-7,13H2,1-5H3
AMDDSFKFJUVNPI-UHFFFAOYSA-N
CC(C)C1=CC(=CC(C(C)C)=C1CN(C1CC1)C(=O)C1=CN(C)N=C1C(F)(F)F)N1N=CC=C1C(F)F
C26H30F5N5O
null
null
N-cyclopropyl-N-({4-[5-(difluoromethyl)-1H-pyrazol-1-yl]-2,6-bis(propan-2-yl)phenyl}methyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H20BrClO3/c1-3-26-14-18(21(24)25-2)13-17-12-16(9-10-20(17)23)19(22)11-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/b18-14+,19-11-
AMDGDPFYKMLTJK-QCHOSADPSA-N
CCO\C=C(/CC1=CC(=CC=C1Cl)C(\Br)=C\C1=CC=CC=C1)C(=O)OC
C21H20BrClO3
null
null
methyl (2E)-2-({5-[(Z)-1-bromo-2-phenylethenyl]-2-chlorophenyl}methyl)-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C19H24FN3OS/c1-19(8-3-2-4-9-23(19)13-6-5-7-13)18-22-16-14(17(21)24)10-12(20)11-15(16)25-18/h10-11,13H,2-9H2,1H3,(H2,21,24)
AMDGNKIJVPQZEJ-UHFFFAOYSA-N
CC1(CCCCCN1C1CCC1)C1=NC2=C(C=C(F)C=C2S1)C(N)=O
C19H24FN3OS
null
null
2-(1-cyclobutyl-2-methylazepan-2-yl)-6-fluoro-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C21H28N6O/c22-15-7-5-13(6-8-15)17-11-27-18(26-17)10-25-21-19(27)16(9-24-21)12-1-3-14(4-2-12)20(23)28/h9-15,24H,1-8,22H2,(H2,23,28)
AMDHZWBDBRLKFS-UHFFFAOYSA-N
C1CC(CCC1C2=CNC3=C2N4C=C(N=C4C=N3)C5CCC(CC5)N)C(=O)N
C21H28N6O
C1CC(CCC1C2=CNC3=C2N4C=C(N=C4C=N3)C5CCC(CC5)N)C(=O)N
4-[11-(4-aminocyclohexyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl]cyclohexane-1-carboxamide
4-[11-(4-aminocyclohexyl)-1,5,7,10-tetraazatricyclo[7.3.0.0²,⁶]dodeca-2(6),3,7,9,11-pentaen-3-yl]cyclohexane-1-carboxamide
null
null
null
InChI=1S/C16H10BrCl4N3O/c1-7-6-8(18)2-3-9(7)13(25)12-14(17)23-16(21)24(12)11-10(19)4-5-22-15(11)20/h2-6,13,25H,1H3
AMDJTYIXWJECTD-UHFFFAOYSA-N
CC1=C(C=CC(Cl)=C1)C(O)C1=C(Br)N=C(Cl)N1C1=C(Cl)N=CC=C1Cl
C16H10BrCl4N3O
null
null
[4-bromo-2-chloro-1-(2,4-dichloropyridin-3-yl)-1H-imidazol-5-yl](4-chloro-2-methylphenyl)methanol
null
null
null
InChI=1S/C3H9OP.BrH/c1-5(2,3)4;/h1-3H3;1H
AMDNLALZLLLOHY-UHFFFAOYSA-N
Br.C[P](C)(C)=O
C3H10BrOP
null
null
(dimethylphosphoryl)methane hydrobromide
null
null
null
InChI=1S/C21H16O2/c1-13-7-2-3-8-14(13)15-11-6-12-18-19(15)21(23)17-10-5-4-9-16(17)20(18)22/h2-11,15H,12H2,1H3
AMDOGNLHTQNCPG-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1C=CCC2=C1C(=O)C1=CC=CC=C1C2=O
C21H16O2
null
null
1-(2-methylphenyl)-1,4,9,10-tetrahydroanthracene-9,10-dione
null
null
null
InChI=1S/C18H14N2O4/c1-2-24-18(21)16(12-19)11-13-3-5-14(6-4-13)15-7-9-17(10-8-15)20(22)23/h3-11H,2H2,1H3/b16-11+
AMDVIUZVGUNWDL-LFIBNONCSA-N
CCOC(=O)/C(=C/C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-])/C#N
C18H14N2O4
CCOC(=O)C(=CC1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-])C#N
ethyl (E)-2-cyano-3-[4-(4-nitrophenyl)phenyl]prop-2-enoate
ethyl (2E)-2-cyano-3-{4'-nitro-[1,1'-biphenyl]-4-yl}prop-2-enoate
{"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000324","CHEMONTID:0003626","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"...
null
null
InChI=1S/C22H15F4N3O5S2/c1-2-35(31,32)19-9-14(18-6-4-15(23)12-27-18)11-28-20(19)29-8-7-13-3-5-16(10-17(13)21(29)30)36(33,34)22(24,25)26/h3-12H,2H2,1H3
AMDVQWLUVPZGPZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(F)C=N1)N1C=CC2=CC=C(C=C2C1=O)[S](=O)(=O)C(F)(F)F
C22H15F4N3O5S2
null
null
2-[5'-(ethanesulfonyl)-5-fluoro-[2,3'-bipyridin]-6'-yl]-7-trifluoromethanesulfonyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C14H19O4P/c1-3-17-19(16,18-4-2)12-8-11-14(15)13-9-6-5-7-10-13/h5-11H,3-4,12H2,1-2H3/b11-8+
AMDWVFYIJFVNGY-DHZHZOJOSA-N
CCO[P](=O)(C\C=C\C(=O)C1=CC=CC=C1)OCC
C14H19O4P
CCOP(=O)(CC=CC(=O)C1=CC=CC=C1)OCC
(E)-4-diethoxyphosphoryl-1-phenylbut-2-en-1-one
diethyl [(2E)-4-oxo-4-phenylbut-2-en-1-yl]phosphonate
{"alternativeparents":["CHEMONTID:0003670","CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000321","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C20H19Br2FN2O/c1-4-26-14-9-10-15(16(23)11-14)17-19(25(3)24-20(17)22)18(21)13-7-5-12(2)6-8-13/h5-11,18H,4H2,1-3H3
AMDXJYPVZPMQRZ-UHFFFAOYSA-N
CCOC1=CC(F)=C(C=C1)C1=C(C(Br)C2=CC=C(C)C=C2)N(C)N=C1Br
C20H19Br2FN2O
null
null
3-bromo-5-[bromo(4-methylphenyl)methyl]-4-(4-ethoxy-2-fluorophenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C18H19N/c1-19-12-14-7-3-5-9-16(14)18-15-8-4-2-6-13(15)10-11-17(18)19/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3
AMDZPKGHLGLAAG-UHFFFAOYSA-N
CN1CC2=C(CCCC2)C2=C1C=CC1=CC=CC=C21
C18H19N
null
null
6-methyl-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridine
null
null
null
InChI=1S/C45H73N19O15/c1-3-22(2)35(43(78)79)64-40(75)27(7-5-13-54-45(49)50)60-38(73)26(6-4-12-53-44(47)48)61-42(77)31(19-65)63-41(76)30(15-24-17-52-21-57-24)58-32(66)18-55-37(72)29(14-23-16-51-20-56-23)62-39(74)28(9-11-34(69)70)59-36(71)25(46)8-10-33(67)68/h16-17,20-22,25-31,35,65H,3-15,18-19,46H2,1-2H3,(H,51,56)(H,52,...
AMECTOIGAGFXCF-DSZYJQQASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
C45H73N19O15
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C25H26BrN7/c1-17(18-5-8-20(26)9-6-18)32-11-13-33(14-12-32)24-15-23(28-16-29-24)30-21-4-2-3-19-7-10-22(27)31-25(19)21/h2-10,15-17H,11-14H2,1H3,(H2,27,31)(H,28,29,30)
AMEJFLPMTZLQCW-UHFFFAOYSA-N
CC(N1CCN(CC1)C1=CC(NC2=CC=CC3=C2N=C(N)C=C3)=NC=N1)C1=CC=C(Br)C=C1
C25H26BrN7
null
null
N8-(6-{4-[1-(4-bromophenyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)quinoline-2,8-diamine
null
null
null
InChI=1S/C16H13F3N4O2S/c1-2-26(25)13-8-12(22-7-4-11(10-22)16(17,18)19)9-21-14(13)23-6-3-5-20-15(23)24/h3-10H,2H2,1H3
AMEKVMOWQWPWSB-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(=C1)N1C=CC(=C1)C(F)(F)F)N1C=CC=NC1=O
C16H13F3N4O2S
null
null
1-[3-(ethanesulfinyl)-5-[3-(trifluoromethyl)-1H-pyrrol-1-yl]pyridin-2-yl]-1,2-dihydropyrimidin-2-one
null
null
null
InChI=1S/C19H11BrO/c20-17-11-13(12-6-2-1-3-7-12)10-16-18(17)14-8-4-5-9-15(14)19(16)21/h1-11H
AMEMDQNCCXVTQY-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C4C3=O)C(=C2)Br
C19H11BrO
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C4C3=O)C(=C2)Br
4-bromo-2-phenylfluoren-9-one
4-bromo-2-phenyl-9H-fluoren-9-one
null
null
null
InChI=1S/C16H28O3Si/c1-5-17-20(18-6-2,19-7-3)14-8-9-16-12-10-15(4)11-13-16/h10-13H,5-9,14H2,1-4H3
AMEMSINCQCLGIK-UHFFFAOYSA-N
CCO[Si](CCCC1=CC=C(C)C=C1)(OCC)OCC
C16H28O3Si
null
null
triethoxy[3-(4-methylphenyl)propyl]silane
null
null
null
InChI=1S/C22H26N6O2/c1-13-8-15(3)20(28-21(30-7)26-27(6)22(28)29)18(10-13)12-23-25-17(5)19-11-14(2)9-16(4)24-19/h8-12H,1-7H3/b23-12+,25-17+
AMEMVAWNITZTMI-JIVHXDTBSA-N
COC1=NN(C)C(=O)N1C1=C(\C=N\N=C(/C)C2=CC(C)=CC(C)=N2)C=C(C)C=C1C
C22H26N6O2
null
null
4-{2-[(1E)-[(E)-2-[1-(4,6-dimethylpyridin-2-yl)ethylidene]hydrazin-1-ylidene]methyl]-4,6-dimethylphenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C26H32N2O8S/c1-19-13-21(15-25(27-19)33-2)16-34-23-3-5-24(6-4-23)37(31,32)17-22(28(30)18-29)14-20-7-9-26(10-8-20)35-11-12-36-26/h3-6,13-15,18,22,30H,7-12,16-17H2,1-2H3
AMENLMUBCMCXCA-UHFFFAOYSA-N
COC1=CC(COC2=CC=C(C=C2)[S](=O)(=O)CC(C=C2CCC3(CC2)OCCO3)N(O)C=O)=CC(C)=N1
C26H32N2O8S
null
null
N-(1-{1,4-dioxaspiro[4.5]decan-8-ylidene}-3-{4-[(2-methoxy-6-methylpyridin-4-yl)methoxy]benzenesulfonyl}propan-2-yl)-N-hydroxyformamide
null
null
null
InChI=1S/C11H12N2S2/c1-8-9(2)15-11(14)13(8)12-10-6-4-3-5-7-10/h3-7,12H,1-2H3
AMEPPUBWNPSJKM-UHFFFAOYSA-N
CC1=C(SC(=S)N1NC2=CC=CC=C2)C
C11H12N2S2
CC1=C(SC(=S)N1NC2=CC=CC=C2)C
3-anilino-4,5-dimethyl-1,3-thiazole-2-thione
4,5-dimethyl-3-(phenylamino)-2,3-dihydro-1,3-thiazole-2-thione
null
null
null
InChI=1S/C36H61N9O12S/c1-17(2)13-21(40-30(50)23(15-47)42-33(53)27(37)18(3)4)29(49)38-19(5)28(48)41-22(14-46)31(51)43-24(16-58)32(52)39-20(6)34(54)44-11-7-9-25(44)35(55)45-12-8-10-26(45)36(56)57/h17-27,46-47,58H,7-16,37H2,1-6H3,(H,38,49)(H,39,52)(H,40,50)(H,41,48)(H,42,53)(H,43,51)(H,56,57)/t19-,20-,21-,22-,23-,24-,25-,...
AMESITGYMLMPEJ-JOXZBDCSSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
C36H61N9O12S
null
null
(2S)-1-[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C13H17N5O6S/c1-16(2)14-9-7-12(13(19)15-20)17(8-9)25(23,24)11-5-3-10(4-6-11)18(21)22/h3-6,12,20H,7-8H2,1-2H3,(H,15,19)/t12-/m1/s1
AMESUMLQTPQJDB-GFCCVEGCSA-N
CN(C)N=C1C[C@@H](N(C1)[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)C(=O)NO
C13H17N5O6S
CN(C)N=C1CC(N(C1)S(=O)(=O)C1=CC=C(C=C1)N(=O)=O)C(=O)NO
null
(2R)-4-(2,2-dimethylhydrazin-1-ylidene)-N-hydroxy-1-(4-nitrobenzenesulfonyl)pyrrolidine-2-carboxamide
null
null
null