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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/C27H33N3O3/c1-2-33-25-18-30(17-24(25)31)26-9-8-21(23(28-26)16-20-6-4-3-5-7-20)10-13-27(32)19-29-14-11-22(27)12-15-29/h3-9,22,24-25,31-32H,2,11-12,14-19H2,1H3/t24-,25-,27-/m1/s1
AILCFLGYKOYFJQ-RGSZASNESA-N
CCO[C@@H]1CN(C[C@H]1O)C1=NC(CC2=CC=CC=C2)=C(C=C1)C#C[C@@]1(O)CN2CCC1CC2
C27H33N3O3
CCOC1CN(CC1O)C1=NC(CC2=CC=CC=C2)=C(C=C1)C#CC1(O)CN2CCC1CC2
null
(3R)-3-(2-{2-benzyl-6-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
null
null
null
InChI=1S/C36H45N7O3/c1-4-42-16-13-28-22-29(45-3)9-10-32(28)36(42)14-11-27(12-15-36)35(44)41-19-17-40(18-20-41)33-31-23-39-43(34(31)38-25-37-33)24-26-7-6-8-30(21-26)46-5-2/h6-10,21-23,25,27H,4-5,11-20,24H2,1-3H3/t27-,36-
AILCKVIVDKDKBI-DWUBRUHCSA-N
CCOC1=CC=CC(CN2N=CC3=C(N=CN=C23)N2CCN(CC2)C(=O)[C@H]2CC[C@@]3(CC2)N(CC)CCC2=CC(OC)=CC=C32)=C1
C36H45N7O3
CCOC1=CC=CC(CN2N=CC3=C(N=CN=C23)N2CCN(CC2)C(=O)C2CCC3(CC2)N(CC)CCC2=CC(OC)=CC=C32)=C1
null
(1r,4r)-4-(4-{1-[(3-ethoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)-2'-ethyl-6'-methoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline]
null
null
null
InChI=1S/C14H10BrClN4O/c1-9-4-5-20(8-9)13-11(2-3-12(16)19-13)21-14-17-6-10(15)7-18-14/h2-8H,1H3
AILCRXNJHBSRJI-UHFFFAOYSA-N
CC1=CN(C=C1)C1=C(OC2=NC=C(Br)C=N2)C=CC(Cl)=N1
C14H10BrClN4O
null
null
5-bromo-2-{[6-chloro-2-(3-methyl-1H-pyrrol-1-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C17H7BrCl3F3N2/c18-10-3-1-2-8(6-10)13-14(16(21)26-25-15(13)20)11-7-9(17(22,23)24)4-5-12(11)19/h1-7H
AILFVBHHUKBVLF-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(Cl)C(=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC(Br)=CC=C1
C17H7BrCl3F3N2
null
null
4-(3-bromophenyl)-3,6-dichloro-5-[2-chloro-5-(trifluoromethyl)phenyl]pyridazine
null
null
null
InChI=1S/C23H18F5N5O3S/c1-3-32-12-17(21(34)31-22(32)33-11-14(9-30-33)23(26,27)28)16-6-5-13(7-19(16)37(35,36)4-2)20-18(25)8-15(24)10-29-20/h5-12H,3-4H2,1-2H3
AILHDMIUVZZMFD-UHFFFAOYSA-N
CCN1C=C(C(=O)N=C1N1C=C(C=N1)C(F)(F)F)C1=C(C=C(C=C1)C1=C(F)C=C(F)C=N1)[S](=O)(=O)CC
C23H18F5N5O3S
null
null
5-[4-(3,5-difluoropyridin-2-yl)-2-(ethanesulfonyl)phenyl]-1-ethyl-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H23F6N5O4S/c1-12(2)40-18-8-6-7-17(36-23(37)35(4)33-34-36)15(18)11-39-19-9-13(3)14(10-16(19)24(26,27)28)20-21(38-5)32-22(41-20)25(29,30)31/h6-10,12H,11H2,1-5H3
AILIKDFMIPWCHR-UHFFFAOYSA-N
COC1=C(SC(=N1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H23F6N5O4S
null
null
1-[2-({4-[4-methoxy-2-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H34N2O3/c1-17(2)6-8-21(15-18-4-3-5-19(23)14-18)9-7-20(24)16-22-10-12-25-13-11-22/h3-5,14,17,20,23-24H,6-13,15-16H2,1-2H3
AILMQNSNEJADPQ-UHFFFAOYSA-N
CC(C)CCN(CCC(O)CN1CCOCC1)CC1=CC(O)=CC=C1
C20H34N2O3
null
null
3-({[3-hydroxy-4-(morpholin-4-yl)butyl](3-methylbutyl)amino}methyl)phenol
null
null
null
InChI=1S/C15H15N5O6S/c1-26-9-4-2-8(3-5-9)10-6-7-11(14(21)19-15(16)17)12(20(22)23)13(10)27(18,24)25/h2-7H,1H3,(H2,18,24,25)(H4,16,17,19,21)
AILNETYPRNWWLO-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C(=C(C=C1)C(=O)NC(N)=N)[N](=O)=O)[S](N)(=O)=O
C15H15N5O6S
COC1=CC=C(C=C1)C1=C(C(=C(C=C1)C(=O)NC(N)=N)N(=O)=O)S(N)(=O)=O
N-(diaminomethylidene)-4-(4-methoxyphenyl)-2-nitro-3-sulfamoylbenzamide
N-carbamimidoyl-4'-methoxy-3-nitro-2-sulfamoyl-[1,1'-biphenyl]-4-carboxamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000036","CHEMONTID:0004233","CHEMONTID:0000176","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004612","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0002983","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0003633","CHEMONTID:000150...
{"cn":2,"de":1,"ep":1,"us":1}
null
InChI=1S/C18H20N2O6/c1-18(2,3)26-17(25)20-14(22)7-6-13(16(20)24)19-12-5-4-11(21)8-10(12)9-15(19)23/h4-5,8,13,21H,6-7,9H2,1-3H3
AILOWMIKZWCZPL-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C(=O)CCC(C1=O)N2C(=O)CC3=C2C=CC(=C3)O
C18H20N2O6
CC(C)(C)OC(=O)N1C(=O)CCC(C1=O)N2C(=O)CC3=C2C=CC(=C3)O
tert-butyl 3-(5-hydroxy-2-oxo-3H-indol-1-yl)-2,6-dioxopiperidine-1-carboxylate
tert-butyl 3-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl)-2,6-dioxopiperidine-1-carboxylate
null
null
null
InChI=1S/C30H16Br2Cl4/c31-29(17-27(19-1-9-23(33)10-2-19)20-3-11-24(34)12-4-20)30(32)18-28(21-5-13-25(35)14-6-21)22-7-15-26(36)16-8-22/h1-16H
AILPXFWPUYCVJK-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=C=C(Br)C(Br)=C=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C30H16Br2Cl4
ClC1=CC=C(C=C1)C(=C=C(Br)C(Br)=C=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
null
1-chloro-4-[3,4-dibromo-1,6,6-tris(4-chlorophenyl)hexa-1,2,4,5-tetraen-1-yl]benzene
null
null
null
InChI=1S/C24H24BrN7O2/c1-15-23(26-13-22(27-15)30(2)18-11-9-17(10-12-18)16-7-8-16)34-14-19-20(25)5-4-6-21(19)32-24(33)31(3)28-29-32/h4-6,9-13,16H,7-8,14H2,1-3H3
AILQWQXCJGGCMO-UHFFFAOYSA-N
CN(C1=CC=C(C=C1)C1CC1)C1=CN=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C(C)=N1
C24H24BrN7O2
null
null
1-{3-bromo-2-[({5-[(4-cyclopropylphenyl)(methyl)amino]-3-methylpyrazin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H9Cl2FO4.K.Li/c16-9-1-2-12(18)11(6-9)7-3-8(5-10(17)4-7)13(14(19)20)15(21)22;;/h1-6,13H,(H,19,20)(H,21,22);;
AILSTBLBGRFHNE-UHFFFAOYSA-N
[Li].[K].OC(=O)C(C(O)=O)C1=CC(Cl)=CC(=C1)C1=C(F)C=CC(Cl)=C1
C15H9Cl2FKLiO4
null
null
2-{5,5'-dichloro-2'-fluoro-[1,1'-biphenyl]-3-yl}propanedioic acid lithium potassium
null
null
null
InChI=1S/C23H30N5O8P/c1-12(2)8-14-4-6-15(7-5-14)13(3)23(31)36-37(32,33)34-9-16-18(29)19(30)22(35-16)28-11-27-17-20(24)25-10-26-21(17)28/h4-7,10-13,16,18-19,22,29-30H,8-9H2,1-3H3,(H,32,33)(H2,24,25,26)/t13-,16+,18+,19+,22+/m0/s1
AILWCFKYWUSAEG-SZXVYIBZSA-N
C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
C23H30N5O8P
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxy})phosphinic acid
{"alternativeParents":["CHEMONTID:0002259","CHEMONTID:0002203","CHEMONTID:0001564","CHEMONTID:0000051","CHEMONTID:0002987","CHEMONTID:0001541","CHEMONTID:0002811","CHEMONTID:0001262","CHEMONTID:0003458","CHEMONTID:0004781","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:000246...
null
null
InChI=1S/C47H81N9O11/c1-11-29(10)38(43(62)50-32(47(66)67)23-27(6)7)53-42(61)35-16-13-19-55(35)45(64)36-17-14-20-56(36)46(65)37(28(8)9)52-40(59)33(24-57)51-39(58)31(22-26(4)5)49-41(60)34-15-12-18-54(34)44(63)30(48)21-25(2)3/h25-38,57H,11-24,48H2,1-10H3,(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,66,67)/t29-,30-,31-,...
AILYLNCBCWCAKP-YRYMBYOHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C47H81N9O11
null
null
(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C32H37NO6/c1-3-19-36-32-29(33-24(2)34)31(38-22-27-17-11-6-12-18-27)30(37-21-26-15-9-5-10-16-26)28(39-32)23-35-20-25-13-7-4-8-14-25/h3-18,28-32H,1,19-23H2,2H3,(H,33,34)
AILZHWLLIANFHL-UHFFFAOYSA-N
CC(=O)NC1C(OCC=C)OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
C32H37NO6
CC(=O)NC1C(OCC=C)OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
N-[4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
null
null
null
InChI=1S/C27H21F3N10.Ce.3NO3/c28-19-1-7-25(8-2-19)38-16-22(31-34-38)13-37(14-23-17-39(35-32-23)26-9-3-20(29)4-10-26)15-24-18-40(36-33-24)27-11-5-21(30)6-12-27;;3*2-1(3)4/h1-12,16-18H,13-15H2;;;;/q;+3;3*-1
AIMAPTALOLTIHI-UHFFFAOYSA-N
N1=[N]2C(=CN1C1=CC=C(C=C1)F)C[N]13CC4=CN(N=[N]4[Ce+3]21124([O-][N](=O)=[O]1)([O-][N](=O)=[O]2)([O-][N](=O)=[O]4)[N]1=NN(C2=CC=C(C=C2)F)C=C1C3)C1=CC=C(C=C1)F |c:0,2,8,10,20,46,48,52,59,61,t:6,17,41,44,57,(17.26,11.42,;15.67,12.24,;15.97,14,;17.73,14.26,;18.53,12.66,;19.75,11.95,;19.75,10.41,;21.09,9.65,;22.42,10.41,;22....
C27H21CeF3N13O9
null
null
null
null
null
null
InChI=1S/C16H20FNO3/c1-5-14(17)12-8-7-9-13(10-12)18(3)15(11-20-4)16(19)21-6-2/h5,7-11H,6H2,1-4H3/b14-5-,15-11-
AIMCFUOJRNDSJK-RJSUYGKXSA-N
CCOC(=O)C(=C\OC)\N(C)C1=CC(=CC=C1)C(\F)=C\C
C16H20FNO3
null
null
ethyl (2Z)-2-({3-[(1Z)-1-fluoroprop-1-en-1-yl]phenyl}(methyl)amino)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C22H19F3N8O3/c1-12-14(20-28-13(2)17(10-26)31(20)3)8-9-19(27-12)35-11-15-16(33-21(34)32(4)29-30-33)6-5-7-18(15)36-22(23,24)25/h5-9H,11H2,1-4H3
AIMOCYPPOIBUTI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NC(C)=C(C#N)N3C)C(C)=N2)C(OC(F)(F)F)=CC=C1
C22H19F3N8O3
null
null
1,4-dimethyl-2-(2-methyl-6-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}pyridin-3-yl)-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C24H26F5N5O/c1-13-9-16(19-7-8-33(30-19)12-24(27,28)29)10-14(2)18(13)11-34(17-5-6-17)23(35)20-15(3)32(4)31-21(20)22(25)26/h7-10,17,22H,5-6,11-12H2,1-4H3
AIMOHVCWFVGVBT-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(C)C=C(C=C2C)C2=NN(CC(F)(F)F)C=C2)C2CC2)=C1C
C24H26F5N5O
null
null
N-cyclopropyl-3-(difluoromethyl)-N-({2,6-dimethyl-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]phenyl}methyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H17Cl2F4N5O/c1-10-15(17(22)29(2)27-10)18(31)26-5-3-11-7-12(20)16(13(21)8-11)14-4-6-30(28-14)9-19(23,24)25/h4,6-8H,3,5,9H2,1-2H3,(H,26,31)
AINAQZIRMYOWKV-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)NCCC2=CC(Cl)=C(C3=NN(CC(F)(F)F)C=C3)C(Cl)=C2)=C1F
C19H17Cl2F4N5O
null
null
N-(2-{3,5-dichloro-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]phenyl}ethyl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C34H44NO4P/c1-31(2,3)21-17-23(33(7,8)9)29-25(19-21)35-26-20-22(32(4,5)6)18-24(34(10,11)12)30(26)39-40(35,38-29)36-27-15-13-14-16-28(27)37-40/h13-20H,1-12H3
AINDGZNYFSKNFW-UHFFFAOYSA-N
CC(C)(C)C1=CC(=C2O[P]345OC6=CC=CC=C6O3)C(C)(C)C.CC(C)(C)C3=CC(=C(O4)C(=C3)N5C2=C1)C(C)(C)C
C34H44NO4P
CC(C)(C)C1=CC(=C2OP345OC6=CC=CC=C6O3)C(C)(C)C.CC(C)(C)C3=CC(=C(O4)C(=C3)N5C2=C1)C(C)(C)C
null
4',6',12',14'-tetra-tert-butyl-8',10'-dioxa-1'-aza-2λ⁵-spiro[1,3,2-benzodioxaphosphole-2,9'-tetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane]-2',4',6',11',13',15'-hexaene
null
null
null
InChI=1S/C42H51ClF6N8O5/c1-21(2)33(54(5)6)35(58)61-36(22(3)4)62-38(59)57-24-8-9-25(57)16-55(15-24)34-27-14-51-31(26-12-23(50)13-28(43)29(26)42(47,48)49)30(44)32(27)52-37(53-34)60-20-40-10-7-11-56(40)19-39(17-40)18-41(39,45)46/h12-14,21-22,24-25,33,36H,7-11,15-20,50H2,1-6H3/t24?,25?,33-,36?,39-,40-/m0/s1
AINFZSNOBJXZRT-DJSHVBOUSA-N
CC(C)C(OC(=O)[C@H](C(C)C)N(C)C)OC(=O)N1C2CCC1CN(C2)C1=NC(OC[C@@]23CCCN2C[C@@]2(CC2(F)F)C3)=NC2=C1C=NC(=C2F)C1=C(C(Cl)=CC(N)=C1)C(F)(F)F
C42H51ClF6N8O5
null
null
1-[3-(2-{[(1S,7'aS)-2,2-difluoro-hexahydrospiro[cyclopropane-1,2'-pyrrolizin]-7'a-yl]methoxy}-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyloxy]-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate
null
null
null
InChI=1S/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)
AINGTUIEGSYZKD-UHFFFAOYSA-N
OC(=O)C(CC(=O)NC1CCCCC1)CC1=CC=CC=C1
C17H23NO3
C1CCC(CC1)NC(=O)CC(CC2=CC=CC=C2)C(=O)O
2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
2-benzyl-3-(cyclohexylcarbamoyl)propanoic acid
{"alternativeparents":["CHEMONTID:0001096","CHEMONTID:0002279","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002551","directparent":"CHEMONTID:0002551","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"jp":2}
null
InChI=1S/C16H10N2O6.Cu/c19-13(15(21)22)9-1-5-11(6-2-9)17-18-12-7-3-10(4-8-12)14(20)16(23)24;/h1-8H,(H,21,22)(H,23,24);/b18-17-;
AINGVWUTZYUXSP-YBFBCAGJSA-N
[Cu].OC(=O)C(=O)C1=CC=C(C=C1)\N=N/C1=CC=C(C=C1)C(=O)C(O)=O
C16H10CuN2O6
null
null
2-{4-[(Z)-2-[4-(carboxycarbonyl)phenyl]diazen-1-yl]phenyl}-2-oxoacetic acid copper
null
null
null
InChI=1S/C18H17NO/c1-13-9-14(2)11-15(10-13)12-19-17-6-4-3-5-16(17)7-8-18(19)20/h3-11H,12H2,1-2H3
AINGYDWECRYHKM-UHFFFAOYSA-N
CC1=CC(CN2C(=O)C=CC3=CC=CC=C23)=CC(C)=C1
C18H17NO
CC1=CC(CN2C(=O)C=CC3=CC=CC=C23)=CC(C)=C1
null
1-[(3,5-dimethylphenyl)methyl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C31H42N8O11S2.C2HF3O2/c1-29(2)23(26(41)39(29)50-52(44,45)46)37-25(40)22(19-14-51-28(33)36-19)38-49-30(3,27(42)43)21-8-6-16-13-17(5-7-20(16)48-21)24(32)35-18-9-11-31(34,12-10-18)15-47-4;3-2(4,5)1(6)7/h5,7,13-14,18,21,23H,6,8-12,15,34H2,1-4H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43)(H,44,45,46);(H,6,7)/b38-22-;/t1...
AINJAPHACVXPOM-KROQOGSWSA-N
OC(=O)C(F)(F)F.[H][C@@]1(CCC2=CC(=CC=C2O1)C(=N)N[C@H]1CC[C@](N)(COC)CC1)[C@](C)(O\N=C(/C(=O)N[C@@H]1C(=O)N(O[S](O)(=O)=O)C1(C)C)C1=CSC(N)=N1)C(O)=O
C33H43F3N8O13S2
null
null
(2S)-2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-[(2R)-6-{N-[(1s,4s)-4-amino-4-(methoxymethyl)cyclohexyl]carbamimidoyl}-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C24H19F5N6O4S/c1-3-34-20(36)16(12-31-22(34)39-13-23(25,26)24(27,28)29)19-21(40(37,38)4-2)35-18(32-19)10-9-17(33-35)15-7-5-14(11-30)6-8-15/h5-10,12H,3-4,13H2,1-2H3
AINLOFOVDQBXJL-UHFFFAOYSA-N
CCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C2=C(N3N=C(C=CC3=N2)C2=CC=C(C=C2)C#N)[S](=O)(=O)CC)C1=O
C24H19F5N6O4S
null
null
4-[3-(ethanesulfonyl)-2-[1-ethyl-6-oxo-2-(2,2,3,3,3-pentafluoropropoxy)-1,6-dihydropyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]benzonitrile
null
null
null
InChI=1S/C20H27N5O4.ClH/c1-13(10-14-6-7-15(26)16(27)11-14)21-8-4-5-9-25-12-22-18-17(25)19(28)24(3)20(29)23(18)2;/h6-7,11-13,21,26-27H,4-5,8-10H2,1-3H3;1H
AINOJKJLMISCPC-UHFFFAOYSA-N
Cl.CC(CC1=CC(O)=C(O)C=C1)NCCCCN1C=NC2=C1C(=O)N(C)C(=O)N2C
C20H28ClN5O4
CC(CC1=CC(=C(C=C1)O)O)[NH2+]CCCCN2C=NC3=C2C(=O)N(C(=O)N3C)C.[Cl-]
1-(3,4-dihydroxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium;chloride
7-(4-{[1-(3,4-dihydroxyphenyl)propan-2-yl]amino}butyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
{"alternativeparents":["CHEMONTID:0001505","CHEMONTID:0000188","CHEMONTID:0002811","CHEMONTID:0000279","CHEMONTID:0000135","CHEMONTID:0004646","CHEMONTID:0000291","CHEMONTID:0004647","CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0000503","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:000016...
null
null
InChI=1S/C26H27Cl2N3O4S/c1-3-29-23-17-21(27)22(28)18-24(23)30(4-2)26(29)13-8-12-20-16-25(19-10-6-5-7-11-19)35-31(20)14-9-15-36(32,33)34/h5-8,10-13,16-18H,3-4,9,14-15H2,1-2H3
AINPQMXEKXWYDS-UHFFFAOYSA-N
CCN1C(C=CC=C2C=C(ON2CCC[S]([O-])(=O)=O)C2=CC=CC=C2)=[N+](CC)C2=CC(Cl)=C(Cl)C=C12
C26H27Cl2N3O4S
null
null
5,6-dichloro-1,3-diethyl-2-{3-[5-phenyl-2-(3-sulfonatopropyl)-2,3-dihydro-1,2-oxazol-3-ylidene]prop-1-en-1-yl}-1H-1,3-benzodiazol-3-ium
null
null
null
InChI=1S/C57H49NSi/c1-59(2)55-27-14-11-24-51(55)52-39-48(36-37-56(52)59)58(46-34-30-43(31-35-46)41-18-7-4-8-19-41)47-21-15-20-45(38-47)57(44-32-28-42(29-33-44)40-16-5-3-6-17-40)53-25-12-9-22-49(53)50-23-10-13-26-54(50)57/h3,5-6,9-17,20-39,41H,4,7-8,18-19H2,1-2H3
AINUDOGFZLKCJY-UHFFFAOYSA-N
C[Si]1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1CCCCC1)C1=CC=CC(=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=CC=C1
C57H49NSi
C[Si]1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1CCCCC1)C1=CC=CC(=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=CC=C1
null
N-[3-(9-{[1,1'-biphenyl]-4-yl}-9H-fluoren-9-yl)phenyl]-N-(4-cyclohexylphenyl)-8,8-dimethyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C19H22FNO3/c1-22-17-7-6-15(18(11-17)23-2)12-21-8-9-24-19(13-21)14-4-3-5-16(20)10-14/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t19-/m1/s1
AINYQXJOFNGXOE-LJQANCHMSA-N
COC1=CC(OC)=C(CN2CCO[C@H](C2)C2=CC(F)=CC=C2)C=C1
C19H22FNO3
COC1=CC(OC)=C(CN2CCOC(C2)C2=CC(F)=CC=C2)C=C1
(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)morpholine
(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)morpholine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000415...
{"ca":1,"cn":2,"ep":3,"jp":1,"no":1,"us":4,"wo":2}
null
InChI=1S/C55H96N18O20S/c1-7-26(3)40(56)50(89)66-29(12-9-18-61-54(57)58)44(83)65-31(17-21-94-6)45(84)72-41(27(4)8-2)51(90)68-33(22-39(79)80)46(85)71-36(25-76)52(91)73-20-11-14-37(73)49(88)70-35(24-75)47(86)64-30(15-16-38(77)78)43(82)63-28(5)42(81)69-34(23-74)48(87)67-32(53(92)93)13-10-19-62-55(59)60/h26-37,40-41,74-76H,...
AINYURWIUSERAD-LJVHWMDUSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C55H96N18O20S
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido...
null
null
null
InChI=1S/C25H32O6S2/c1-5-19-6-8-20(9-7-19)18(2)25(21-10-14-23(15-11-21)30-32(3,26)27)22-12-16-24(17-13-22)31-33(4,28)29/h10-17,19-20H,5-9H2,1-4H3
AIOBEICSGDTPSH-UHFFFAOYSA-N
CCC1CCC(CC1)C(C)=C(C1=CC=C(O[S](C)(=O)=O)C=C1)C1=CC=C(O[S](C)(=O)=O)C=C1
C25H32O6S2
null
null
4-[2-(4-ethylcyclohexyl)-1-[4-(methanesulfonyloxy)phenyl]prop-1-en-1-yl]phenyl methanesulfonate
null
null
null
InChI=1S/C55H75N11O20S/c1-27(58-42(73)24-57-48(78)40(25-67)63-50(80)37(21-30-8-6-5-7-9-30)60-47(77)35(56)20-31-10-14-33(71)15-11-31)46(76)59-36(18-19-87-4)49(79)61-38(23-43(74)75)51(81)65-45(29(3)70)54(84)66-44(28(2)69)53(83)64-41(26-68)52(82)62-39(55(85)86)22-32-12-16-34(72)17-13-32/h5-17,27-29,35-41,44-45,67-72H,18-2...
AIOBFNYTCMMPRH-BQZJRRFESA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C55H75N11O20S
null
null
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]acetamido}propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamo...
null
null
null
InChI=1S/C20H18ClF2N7O3/c1-4-32-16-7-5-6-14(30-20(31)28(3)26-27-30)12(16)10-33-17-8-11(2)15(9-13(17)21)29-19(23)24-18(22)25-29/h5-9H,4,10H2,1-3H3
AIODSKLNPVPVAJ-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(N2N=C(F)N=C2F)C(C)=C1
C20H18ClF2N7O3
null
null
1-(2-{[2-chloro-4-(3,5-difluoro-1H-1,2,4-triazol-1-yl)-5-methylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H26ClF3N6O3S2/c1-13-10-17-21(34-25(41-17)14-7-8-14)19(24(39)35-26(2,3)12-42(4)40)20(13)33-23(38)16-11-18(27(29,30)31)36-37(16)22-15(28)6-5-9-32-22/h5-6,9-11,14H,7-8,12H2,1-4H3,(H,33,38)(H,35,39)
AIOMTDJTCWGDGP-UHFFFAOYSA-N
CC1=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C(C(=O)NC(C)(C)C[S](C)=O)=C2N=C(SC2=C1)C1CC1
C27H26ClF3N6O3S2
CC1=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C(C(=O)NC(C)(C)CS(C)=O)=C2N=C(SC2=C1)C1CC1
null
5-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-2-cyclopropyl-N-(1-methanesulfinyl-2-methylpropan-2-yl)-6-methyl-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C16H23BrO2/c1-10(18)19-16(13-6-7-14(16)9-8-13)15(17)11-2-3-12(15)5-4-11/h11-14H,2-9H2,1H3
AIONWGXTUMSNOO-UHFFFAOYSA-N
CC(=O)OC1(C2CCC1CC2)C1(Br)C2CCC1CC2
C16H23BrO2
CC(=O)OC1(C2CCC1CC2)C1(Br)C2CCC1CC2
null
7-{7-bromobicyclo[2.2.1]heptan-7-yl}bicyclo[2.2.1]heptan-7-yl acetate
null
null
null
InChI=1S/C19H17F2N3O4/c1-11(2)28-18(25)8-14(13-5-3-4-6-17(13)24(26)27)16(9-22)15-7-12(20)10-23-19(15)21/h3-7,10-11,14,16H,8H2,1-2H3/t14-,16+/m0/s1
AIOOSIOHROKTNZ-GOEBONIOSA-N
CC(C)OC(=O)C[C@H]([C@@H](C#N)C1=C(F)N=CC(F)=C1)C1=C(C=CC=C1)[N](=O)=O
C19H17F2N3O4
null
null
propan-2-yl (3R,4R)-4-cyano-4-(2,5-difluoropyridin-3-yl)-3-(2-nitrophenyl)butanoate
null
null
null
InChI=1S/C12H14ClNO3/c1-2-3-12(15)11(8-14(16)17)9-4-6-10(13)7-5-9/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
AIOUFRSHUIRNLG-NSHDSACASA-N
CCCC(=O)[C@@H](C[N+](=O)[O-])C1=CC=C(C=C1)Cl
C12H14ClNO3
CCCC(=O)C(C[N+](=O)[O-])C1=CC=C(C=C1)Cl
(2R)-2-(4-chlorophenyl)-1-nitrohexan-3-one
(2R)-2-(4-chlorophenyl)-1-nitrohexan-3-one
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0000118","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1,"wo":2}
null
InChI=1S/C17H15ClF2N4O/c18-2-1-3-22-14-4-10(7-21)13-5-11(19)6-15(16(13)14)25-17-23-8-12(20)9-24-17/h5-6,8-10,14,22H,1-4H2
AIOZIDBJBDAWLV-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(CC(C#N)C3=CC(F)=C2)NCCCCl)N=C1
C17H15ClF2N4O
FC1=CN=C(OC2=C3C(CC(C#N)C3=CC(F)=C2)NCCCCl)N=C1
null
3-[(3-chloropropyl)amino]-6-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C20H13N3O3/c24-18(14-7-9-17(10-8-14)23(25)26)13-22-12-2-4-16-6-5-15-3-1-11-21-19(15)20(16)22/h1-13H
AIPAAIIVABMYPK-UHFFFAOYSA-N
O=C([CH-][N+]1=CC=CC2=CC=C3C=CC=NC3=C12)C1=CC=C(C=C1)[N](=O)=O
C20H13N3O3
null
null
2-(4-nitrophenyl)-2-oxo-1-(1,10-phenanthrolin-1-ium-1-yl)ethanide
null
null
null
InChI=1S/C40H44N6O2.ClH/c47-39(32-20-18-29(19-21-32)22-26-41-28-34-14-3-4-23-42-34)46-37(17-8-24-43-36-16-6-11-31-13-7-25-44-38(31)36)40(48)45-27-33-12-5-10-30-9-1-2-15-35(30)33;/h1-5,7,9-10,12-15,18-21,23,25,36-37,41,43H,6,8,11,16-17,22,24,26-28H2,(H,45,48)(H,46,47);1H/t36?,37-;/m0./s1
AIPAKPBAUPGNTL-HHZCMKBYSA-N
Cl.O=C(NCC1=CC=CC2=C1C=CC=C2)[C@H](CCCNC1CCCC2=CC=CN=C12)NC(=O)C1=CC=C(CCNCC2=CC=CC=N2)C=C1
C40H45ClN6O2
null
null
(2S)-N-[(naphthalen-1-yl)methyl]-2-{[4-(2-{[(pyridin-2-yl)methyl]amino}ethyl)phenyl]formamido}-5-[(5,6,7,8-tetrahydroquinolin-8-yl)amino]pentanamide hydrochloride
null
null
null
InChI=1S/C42H62N8O16/c1-21(2)17-27(39(62)49-34(22(3)4)42(65)66)47-40(63)30-11-8-16-50(30)41(64)29(19-33(56)57)48-37(60)26(13-15-32(54)55)45-38(61)28(18-23-9-6-5-7-10-23)46-36(59)25(12-14-31(52)53)44-35(58)24(43)20-51/h5-7,9-10,21-22,24-30,34,51H,8,11-20,43H2,1-4H3,(H,44,58)(H,45,61)(H,46,59)(H,47,63)(H,48,60)(H,49,62)(...
AIPAKPLKIJBMLV-QKWDQXPQSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(O)=O
C42H62N8O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-3-phenylpropanamido]-4-{[(2S)-3-carboxy-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C9H11N2.BF4/c1-10-7-11(2)9-6-4-3-5-8(9)10;2-1(3,4)5/h3-7H,1-2H3;/q+1;-1
AIPBHJWPMVRSSZ-UHFFFAOYSA-N
[B-](F)(F)(F)F.CN1C=[N+](C2=CC=CC=C21)C
C9H11BF4N2
[B-](F)(F)(F)F.CN1C=[N+](C2=CC=CC=C21)C
1,3-dimethylbenzimidazol-3-ium;tetrafluoroborate
1,3-dimethyl-1H-1,3-benzodiazol-3-ium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2/t15-,16-/m0/s1
AIPCTGYIYJYHIJ-HOTGVXAUSA-N
C1=CC=C(C=C1)C=N[C@@H](CO)[C@H](C2=CC=C(C=C2)[N+](=O)[O-])O
C16H16N2O4
C1=CC=C(C=C1)C=NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O
(1S,2S)-2-(benzylideneamino)-1-(4-nitrophenyl)propane-1,3-diol
(1S,2S)-1-(4-nitrophenyl)-2-[(phenylmethylidene)amino]propane-1,3-diol
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0002394","CHEMONTID:0001661","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000286","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H11BrF5N7O4S/c1-2-35(32,33)14-12(26-15-24-5-8(18)6-29(14)15)30-13(31)9-3-4-10(25-11(9)27-28-30)34-7-16(19,20)17(21,22)23/h3-6H,2,7H2,1H3
AIPCTXOHKWSMPM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1N=NC2=NC(OCC(F)(F)C(F)(F)F)=CC=C2C1=O
C17H11BrF5N7O4S
null
null
3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-7-(2,2,3,3,3-pentafluoropropoxy)-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C24H30N2O4/c1-7-9-16-10-11-19-18(14-16)17(12-13-24(19,4)5)20-21(30-23(28)29-6)15(3)25-26(8-2)22(20)27/h10-12,14H,7-9,13H2,1-6H3
AIPDVQDXKPIXAZ-UHFFFAOYSA-N
CCCC1=CC=C2C(=C1)C(=CCC2(C)C)C1=C(OC(=O)OC)C(C)=NN(CC)C1=O
C24H30N2O4
null
null
5-(4,4-dimethyl-7-propyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C30H37ClF2N8O/c1-17-10-21(7-8-24(17)31)26(22-11-30(32,33)12-22)38-13-19(3)39(14-18(38)2)27-25-28(41-16-34-37-29(41)36-27)40(20(4)35-25)15-23-6-5-9-42-23/h7-8,10,16,18-19,22-23,26H,5-6,9,11-15H2,1-4H3/t18-,19+,23+,26?/m1/s1
AIPFVQZQFZGAFC-BEFOLLFYSA-N
C[C@@H]1CN([C@H](CN1C(C2CC(C2)(F)F)C3=CC(=C(C=C3)Cl)C)C)C4=NC5=NN=CN5C6=C4N=C(N6C[C@@H]7CCCO7)C
C30H37ClF2N8O
CC1CN(C(CN1C(C2CC(C2)(F)F)C3=CC(=C(C=C3)Cl)C)C)C4=NC5=NN=CN5C6=C4N=C(N6CC7CCCO7)C
4-[(2S,5R)-4-[(4-chloro-3-methylphenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
(2R,5S)-1-[(4-chloro-3-methylphenyl)(3,3-difluorocyclobutyl)methyl]-2,5-dimethyl-4-(2-methyl-1-{[(2S)-oxolan-2-yl]methyl}-1H-[1,2,4]triazolo[3,4-b]purin-4-yl)piperazine
null
null
null
InChI=1S/C21H21F3N2O2/c1-4-15(14-6-7-17(13(3)10-14)21(22,23)24)19-16(20-26-8-9-28-20)11-25-12-18(19)27-5-2/h6-12,15H,4-5H2,1-3H3
AIPGRVJNKCVMCA-UHFFFAOYSA-N
CCOC1=C(C(CC)C2=CC(C)=C(C=C2)C(F)(F)F)C(=CN=C1)C1=NC=CO1
C21H21F3N2O2
CCOC1=C(C(CC)C2=CC(C)=C(C=C2)C(F)(F)F)C(=CN=C1)C1=NC=CO1
null
3-ethoxy-4-{1-[3-methyl-4-(trifluoromethyl)phenyl]propyl}-5-(1,3-oxazol-2-yl)pyridine
null
null
null
InChI=1S/C17H18N2O3.C2HF3O2/c1-2-22-16-6-4-3-5-13(16)11-7-8-12-9-14(18)17(20)19(21)15(12)10-11;3-2(4,5)1(6)7/h3-8,10,14,21H,2,9,18H2,1H3;(H,6,7)
AIPHFBFVWXHMCY-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCOC1=C(C=CC=C1)C1=CC=C2CC(N)C(=O)N(O)C2=C1
C19H19F3N2O5
null
null
3-amino-7-(2-ethoxyphenyl)-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one; trifluoroacetic acid
null
null
null
InChI=1S/C17H14N2O/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17(20)19(16)18-15/h2-9,16H,10H2,1H3
AIPJVLYJNYNDQF-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NN2C(C1)C1=CC=CC=C1C2=O
C17H14N2O
Cc1ccc(C2=NN3C(=O)c4ccccc4C3C2)cc1
2-(4-methylphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
2-(4-methylphenyl)-3H,3aH,8H-pyrazolo[3,2-a]isoindol-8-one
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0001091","CHEMONTID:0000088","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001820","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"gb":1}
null
InChI=1S/C19H15F2IN4O/c1-19(2,3)10-4-13(20)17(14(21)5-10)11(6-23)16-12(7-24-8-15(16)22)18-26-25-9-27-18/h4-5,7-9,11H,1-3H3
AIPMDTGSVXXVKU-UHFFFAOYSA-N
CC(C)(C)C1=CC(F)=C(C(C#N)C2=C(I)C=NC=C2C2=NN=CO2)C(F)=C1
C19H15F2IN4O
null
null
2-(4-tert-butyl-2,6-difluorophenyl)-2-[3-iodo-5-(1,3,4-oxadiazol-2-yl)pyridin-4-yl]acetonitrile
null
null
null
InChI=1S/C26H24F5N5O5/c1-6-38-24-32-22(41-23(27)28)21(40-24)16-11-18(26(29,30)31)20(10-14(16)4)39-12-17-15(13(2)3)8-7-9-19(17)36-25(37)35(5)33-34-36/h7-11,23H,2,6,12H2,1,3-5H3
AIPONBQSKDJSAG-UHFFFAOYSA-N
CCOC1=NC(OC(F)F)=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H24F5N5O5
null
null
1-[2-({4-[4-(difluoromethoxy)-2-ethoxy-1,3-oxazol-5-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H20ClNO4/c1-3-22-15-9-8-12(16(20)17(21)23-4-2)11-19(15)14-7-5-6-13(18)10-14/h5-7,10-11,15H,3-4,8-9H2,1-2H3
AIPPDAAJKRFYBV-UHFFFAOYSA-N
CCOC1CCC(=CN1C1=CC(Cl)=CC=C1)C(=O)C(=O)OCC
C17H20ClNO4
null
null
ethyl 2-[1-(3-chlorophenyl)-6-ethoxy-1,4,5,6-tetrahydropyridin-3-yl]-2-oxoacetate
null
null
null
InChI=1S/C18H25N3O/c1-6-20-16(12-15-10-8-7-9-11-15)17(19-13(2)3)21(14(4)5)18(20)22/h7-11,14H,6,12H2,1-5H3
AIPSSDVTERZMJL-UHFFFAOYSA-N
CCN1C(=O)N(C(C)C)C(N=C(C)C)=C1CC1=CC=CC=C1
C18H25N3O
null
null
4-benzyl-3-ethyl-1-(propan-2-yl)-5-[(propan-2-ylidene)amino]-2,3-dihydro-1H-imidazol-2-one
null
null
null
InChI=1S/C31H27N3O8S2/c1-38-22-9-16(10-23(39-2)27(22)36)25-17-11-20-21(42-14-41-20)12-18(17)28(19-13-40-29(37)26(19)25)43-31-34-33-30(44-31)32-24(35)8-15-6-4-3-5-7-15/h3-7,9-12,19,25-26,28,36H,8,13-14H2,1-2H3,(H,32,33,35)/t19-,25+,26-,28+/m0/s1
AIPVXCPUXPFATQ-XIFUISQJSA-N
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2SC1=NN=C(NC(=O)CC2=CC=CC=C2)S1
C31H27N3O8S2
null
null
N-(5-{[(10S,11R,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-10-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
null
null
null
InChI=1S/C21H14BrCl2N/c22-12-16-14-8-4-11-18(24)20(14)21(25-13-6-2-1-3-7-13)15-9-5-10-17(23)19(15)16/h1-12,21,25H
AIPZKNPCHOKUDL-UHFFFAOYSA-N
ClC1=C2C(NC3=CC=CC=C3)C3=CC=CC(Cl)=C3C(=CBr)C2=CC=C1
C21H14BrCl2N
ClC1=C2C(NC3=CC=CC=C3)C3=CC=CC(Cl)=C3C(=CBr)C2=CC=C1
null
10-(bromomethylidene)-1,5-dichloro-N-phenyl-9,10-dihydroanthracen-9-amine
null
null
null
InChI=1S/C23H21ClFN7O6S2/c1-39(35,36)23-27-7-8-31(23)15-4-5-18(17(25)11-15)29-22(34)20-10-14(12-28-40(2,37)38)30-32(20)19-6-3-13(24)9-16(19)21(26)33/h3-11,28H,12H2,1-2H3,(H2,26,33)(H,29,34)
AIQAJPFMBJDPDG-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CN=C1[S](C)(=O)=O)C1=C(C=C(Cl)C=C1)C(N)=O
C23H21ClFN7O6S2
null
null
1-(2-carbamoyl-4-chlorophenyl)-N-[2-fluoro-4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]-3-(methanesulfonamidomethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C28H21F4N7O2/c1-34-21-8-3-2-7-18(21)15-9-10-22(20(29)14-15)38-12-11-19-23(26(38)40)39(37-24(19)28(30,31)32)17-6-4-5-16(13-17)25-35-36-27(33)41-25/h2-10,13-14,34H,11-12H2,1H3,(H2,33,36)
AIQAMUKCCKIXMC-UHFFFAOYSA-N
CNC1=C(C=CC=C1)C1=CC(F)=C(C=C1)N1CCC2=C(N(N=C2C(F)(F)F)C2=CC(=CC=C2)C2=NN=C(N)O2)C1=O
C28H21F4N7O2
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-[3-fluoro-2'-(methylamino)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C15H12N4O4/c16-8-9-23-14-6-4-11(5-7-14)17-15(20)18-12-2-1-3-13(10-12)19(21)22/h1-7,10H,9H2,(H2,17,18,20)
AIQDNYCFIWRZFJ-UHFFFAOYSA-N
O=C(NC1=CC=C(OCC#N)C=C1)NC1=CC(=CC=C1)[N](=O)=O
C15H12N4O4
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)NC2=CC=C(C=C2)OCC#N
1-[4-(cyanomethoxy)phenyl]-3-(3-nitrophenyl)urea
3-[4-(cyanomethoxy)phenyl]-1-(3-nitrophenyl)urea
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0000517","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":1,"us":1,"wo":2}
null
InChI=1S/C29H30FN7O4/c1-31-20-8-15(30)7-16-23-25(37-12-21(35(2)3)22(13-37)41-5)18(10-32-27(23)34-24(16)20)14-6-17-26(38)19(29(39)40)11-36(4)28(17)33-9-14/h6-11,21-22,31H,12-13H2,1-5H3,(H,32,34)(H,39,40)/t21-,22-/m0/s1
AIQFQLHOLRLJTB-XHEJRLEYSA-N
CNC1=C2NC3=NC=C(C4=CN=C5N(C)C=C(C(O)=O)C(=O)C5=C4)C(N4C[C@H](OC)[C@H](C4)N(C)C)=C3C2=CC(F)=C1
C29H30FN7O4
null
null
6-{4-[(3S,4S)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl}-1-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
null
null
null
InChI=1S/C48H26B2N4/c1-5-19-35-27(11-1)29-13-9-17-33-45(29)51(35)39-23-25-41-47-43(39)49(33)31-15-3-7-21-37(31)53(47)42-26-24-40-44-48(42)54(41)38-22-8-4-16-32(38)50(44)34-18-10-14-30-28-12-2-6-20-36(28)52(40)46(30)34/h1-26H
AIQGJKPWUQRRFS-UHFFFAOYSA-N
C1=CC=C2C(=C1)N1C3=C2C=CC=C3B2C3=CC=CC=C3N3C4=C5N(C6=CC=CC=C6B6C7=CC=CC8=C7N(C7=CC=CC=C87)C(C=C4)=C56)C4=CC=C1C2=C34
C48H26B2N4
null
null
1,6,25,30-tetraaza-18,42-diborapentadecacyclo[27.19.2.2²,⁵.1⁶,¹³.1³⁰,³⁷.0³,²⁵.0⁴,¹⁸.0⁷,¹².0¹⁹,²⁴.0²⁶,⁴⁹.0³¹,³⁶.0⁴²,⁵⁰.0⁴³,⁴⁸.0¹⁷,⁵².0⁴¹,⁵¹]tetrapentaconta-2,4,7,9,11,13(52),14,16,19,21,23,26,28,31,33,35,37(51),38,40,43,45,47,49,53-tetracosaene
null
null
null
InChI=1S/C30H30ClN5O3/c1-39-27-12-11-23(20-25(27)31)29-33-28(22-13-15-32-16-14-22)34-36(29)18-17-35(24-9-5-6-10-24)30(38)26(37)19-21-7-3-2-4-8-21/h2-4,7-8,11-16,20,24H,5-6,9-10,17-19H2,1H3
AIQIWAREFJPLQW-UHFFFAOYSA-N
COC1=C(Cl)C=C(C=C1)C1=NC(=NN1CCN(C1CCCC1)C(=O)C(=O)CC1=CC=CC=C1)C1=CC=NC=C1
C30H30ClN5O3
COC1=C(C=C(C=C1)C2=NC(=NN2CCN(C3CCCC3)C(=O)C(=O)CC4=CC=CC=C4)C5=CC=NC=C5)Cl
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-oxo-3-phenylpropanamide
N-{2-[5-(3-chloro-4-methoxyphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethyl}-N-cyclopentyl-2-oxo-3-phenylpropanamide
null
{"ca":1,"us":1}
null
InChI=1S/C30H36ClN3O3S/c31-22-10-8-21(9-11-22)28-27(20-6-2-1-3-7-20)29-24(18-25(38-29)30(36)37)34(28)19-26(35)33-16-12-23(13-17-33)32-14-4-5-15-32/h8-11,18,20,23H,1-7,12-17,19H2,(H,36,37)
AIQPFNLAOFFFFL-UHFFFAOYSA-N
C1CCC(CC1)C2=C(N(C3=C2SC(=C3)C(=O)O)CC(=O)N4CCC(CC4)N5CCCC5)C6=CC=C(C=C6)Cl
C30H36ClN3O3S
C1CCC(CC1)C2=C(N(C3=C2SC(=C3)C(=O)O)CC(=O)N4CCC(CC4)N5CCCC5)C6=CC=C(C=C6)Cl
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
5-(4-chlorophenyl)-6-cyclohexyl-4-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0002419","CHEMONTID:0001833","CHEMONTID:0003482","CHEMONTID:0002357","CHEMONTID:0001099","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:000...
{"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C83H140N26O20/c1-46(111)65(76(126)101-54(28-19-37-95-81(90)91)67(117)99-56(30-31-63(85)114)70(120)97-53(27-18-36-94-80(88)89)68(118)102-57(66(87)116)41-49-21-10-8-11-22-49)106-79(129)83(6,7)107-73(123)55(25-14-16-34-84)98-72(122)60(44-64(86)115)105-78(128)82(4,5)108-74(124)59(42-50-23-12-9-13-24-50)104-71(121)...
AIQRAVMLULIRHC-YJMLMJKMSA-N
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=CC=NC=C1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
C83H140N26O20
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-{2-[(2S)-3-cyclohexyl-2-[(2S)-2-[(2S)-6-acetamido-2-{[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-(pyridin-4-yl)propanamido]propanamido]-2-methylpropanamido}propanamido]hexanamido]-2-methylpropanamido}-3-hydroxybuta...
null
null
null
InChI=1S/C20H17ClN2O2/c1-10-2-5-13(23-7-6-15(21)22-23)9-14(10)18-19(24)16-11-3-4-12(8-11)17(16)20(18)25/h2-7,9,11-12,16-17,24H,8H2,1H3/t11-,12+,16-,17+/m0/s1
AIQZMJBSONVRFC-IEGOIDFSSA-N
[H][C@@]12C[C@@]([H])(C=C1)[C@@]1([H])C(=O)C(=C(O)[C@@]21[H])C1=CC(=CC=C1C)N1C=CC(Cl)=N1
C20H17ClN2O2
null
null
(1S,2R,6S,7R)-4-[5-(3-chloro-1H-pyrazol-1-yl)-2-methylphenyl]-5-hydroxytricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C31H25N3O4/c1-2-38-31(24-19-22(34(36)37)17-18-26(24)33-30(31)35)28-23-15-9-10-16-25(23)32-29(28)27(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-19,27,32H,2H2,1H3,(H,33,35)
AIRCUDQNJMYANY-UHFFFAOYSA-N
CCOC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O)C3=C(NC4=CC=CC=C43)C(C5=CC=CC=C5)C6=CC=CC=C6
C31H25N3O4
CCOC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O)C3=C(NC4=CC=CC=C43)C(C5=CC=CC=C5)C6=CC=CC=C6
3-(2-benzhydryl-1H-indol-3-yl)-3-ethoxy-5-nitro-1H-indol-2-one
2'-(diphenylmethyl)-3-ethoxy-5-nitro-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one
null
null
null
InChI=1S/C25H34N10O4S/c1-15-11-16(13-17(12-15)20-30-33-34-31-20)6-10-28-24-29-14-19(40-24)25(7-8-25)22(37)35(2)18(21(36)32-39)5-3-4-9-27-23(26)38/h11-14,18,39H,3-10H2,1-2H3,(H,28,29)(H,32,36)(H3,26,27,38)(H,30,31,33,34)/t18-/m1/s1
AIRDNTYUDMCZQF-GOSISDBHSA-N
CN([C@H](CCCCNC(N)=O)C(=O)NO)C(=O)C1(CC1)C1=CN=C(NCCC2=CC(=CC(C)=C2)C2=NN=NN2)S1
C25H34N10O4S
CN(C(CCCCNC(N)=O)C(=O)NO)C(=O)C1(CC1)C1=CN=C(NCCC2=CC(=CC(C)=C2)C2=NN=NN2)S1
null
(2R)-6-(carbamoylamino)-N-hydroxy-2-(N-methyl-1-{1-[2-({2-[3-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]ethyl}amino)-1,3-thiazol-5-yl]cyclopropyl}formamido)hexanamide
null
null
null
InChI=1S/C28H26FN5O3/c1-37-24-13-11-23(12-14-24)33-19-26(35)32(16-15-20-7-9-22(29)10-8-20)27(28(33)36)25-17-30-34(31-25)18-21-5-3-2-4-6-21/h2-14,17,27H,15-16,18-19H2,1H3
AIRFRYJEOHEMNW-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1CC(=O)N(CCC2=CC=C(F)C=C2)C(C2=NN(CC3=CC=CC=C3)N=C2)C1=O
C28H26FN5O3
null
null
3-(2-benzyl-2H-1,2,3-triazol-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)piperazine-2,5-dione
null
null
null
InChI=1S/C32H48N4O6/c1-20(2)15-24(33)27(38)31-13-10-14-35(31)29(40)32(17-22(5)6,28(39)25(34)16-21(3)4)36(30(31)41)26(37)19-42-18-23-11-8-7-9-12-23/h7-9,11-12,20-22,24-25H,10,13-19,33-34H2,1-6H3
AIRGZBDSNCKJAG-UHFFFAOYSA-N
CC(C)CC(N)C(=O)C12CCCN1C(=O)C(CC(C)C)(N(C(=O)COCC1=CC=CC=C1)C2=O)C(=O)C(N)CC(C)C
C32H48N4O6
null
null
3,8a-bis(2-amino-4-methylpentanoyl)-2-[2-(benzyloxy)acetyl]-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
null
null
null
InChI=1S/C20H19BrO5S2/c21-15-11-13(20(27-9-7-22)28-10-8-23)5-6-17(15)25-18-12-19(24)26-16-4-2-1-3-14(16)18/h1-6,11-12,20,22-23H,7-10H2
AIRLDZCNFNRYDR-UHFFFAOYSA-N
OCCSC(SCCO)C1=CC(Br)=C(OC2=CC(=O)OC3=CC=CC=C23)C=C1
C20H19BrO5S2
null
null
4-(4-{bis[(2-hydroxyethyl)sulfanyl]methyl}-2-bromophenoxy)-2H-chromen-2-one
null
null
null
InChI=1S/C17H23N3O9S/c1-17(2)5-10(21)12(11(22)6-17)14(23)13-15(24)19(16(25)20(18-13)28-4)7-30(26)9-29-8-27-3/h21H,5-9H2,1-4H3
AIRMATLGPJPPAX-UHFFFAOYSA-N
COCOC[S](=O)CN1C(=O)N(OC)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O
C17H23N3O9S
null
null
6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-methoxy-4-[(methoxymethoxy)methanesulfinylmethyl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C20H24O4S/c1-5-6-7-25(23,24)12-16-10-17(21)20(18(22)11-16)19-14(3)8-13(2)9-15(19)4/h8-9,16,20H,7,10-12H2,1-4H3
AIROAINMYNCFDE-UHFFFAOYSA-N
CC#CC[S](=O)(=O)CC1CC(=O)C(C(=O)C1)C1=C(C)C=C(C)C=C1C
C20H24O4S
null
null
5-[(but-2-yne-1-sulfonyl)methyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
null
null
null
InChI=1S/C48H85N17O16/c1-22(2)21-31(43(77)63-30(46(80)81)10-8-20-57-48(54)55)64-45(79)37(24(5)6)65-42(76)29(14-18-35(70)71)61-40(74)27(12-16-33(50)67)60-39(73)26(11-15-32(49)66)59-38(72)25(9-7-19-56-47(52)53)58-41(75)28(13-17-34(68)69)62-44(78)36(51)23(3)4/h22-31,36-37H,7-21,51H2,1-6H3,(H2,49,66)(H2,50,67)(H,58,75)(H,5...
AIRPNNUXMKQLCT-HDZMHYTQSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C48H85N17O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C18H13F2N3S2/c1-24-15-4-2-3-14(21-15)17-22-16(12-7-8-25-18(12)23-17)11-6-5-10(19)9-13(11)20/h2-6,9H,7-8H2,1H3
AIRQCOZKNQJJPX-UHFFFAOYSA-N
CSC1=NC(=CC=C1)C1=NC(=C2CCSC2=N1)C1=C(F)C=C(F)C=C1
C18H13F2N3S2
null
null
2-[4-(2,4-difluorophenyl)-5H,6H-thieno[2,3-d]pyrimidin-2-yl]-6-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C19H19FN8O2/c1-4-13-6-5-7-15(28-19(29)26(3)24-25-28)14(13)11-30-18-21-10-16(12(2)23-18)27-17(20)8-9-22-27/h5-10H,4,11H2,1-3H3
AIRQGPLQXBEEEB-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC=C(N2N=CC=C2F)C(C)=N1
C19H19FN8O2
null
null
1-[3-ethyl-2-({[5-(5-fluoro-1H-pyrazol-1-yl)-4-methylpyrimidin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H41NO.C2H4O2/c1-17(27)21-8-9-22-20-7-6-18-16-19(26-14-4-5-15-26)10-12-24(18,2)23(20)11-13-25(21,22)3;1-2(3)4/h18-23H,4-16H2,1-3H3;1H3,(H,3,4)/t18-,19+,20+,21-,22+,23+,24+,25-;/m1./s1
AIRVYKOJVLKGCV-SXOCUMSFSA-N
CC(O)=O.[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)N1CCCC1
C27H45NO3
null
null
1-[(1S,3aS,3bR,5aR,7S,9aS,9bS,11aS)-9a,11a-dimethyl-7-(pyrrolidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one; acetic acid
null
null
null
InChI=1S/C23H25N3O3S/c27-23-16-29-21-15-17(5-6-19(21)24-23)28-13-2-8-25-9-11-26(12-10-25)20-3-1-4-22-18(20)7-14-30-22/h1,3-7,14-15H,2,8-13,16H2,(H,24,27)
AIRVYNRNPSNOBX-UHFFFAOYSA-N
C1CN(CCN1CCCOC2=CC3=C(C=C2)NC(=O)CO3)C4=C5C=CSC5=CC=C4
C23H25N3O3S
C1CN(CCN1CCCOC2=CC3=C(C=C2)NC(=O)CO3)C4=C5C=CSC5=CC=C4
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-4H-1,4-benzoxazin-3-one
7-{3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
{"alternativeParents":["CHEMONTID:0001437","CHEMONTID:0002108","CHEMONTID:0004293","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:000413...
{"ca":2,"ep":4,"us":3}
null
InChI=1S/C18H21BrN2O3/c1-6-12-7-11(2)13(16(10-23-4)18(22)24-5)8-14(12)15-9-20-21(3)17(15)19/h7-10H,6H2,1-5H3/b16-10+
AIRWBVZIPTVKPA-MHWRWJLKSA-N
CCC1=C(C=C(\C(=C/OC)C(=O)OC)C(C)=C1)C1=C(Br)N(C)N=C1
C18H21BrN2O3
null
null
methyl (2E)-2-[5-(5-bromo-1-methyl-1H-pyrazol-4-yl)-4-ethyl-2-methylphenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C16H17F3N4O4S/c1-9-5-6-23(28(25,26)8-9)15(24)20-12-4-3-11(7-10(12)2)13-21-14(27-22-13)16(17,18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,24)
AIRWDUVVPAEOAY-UHFFFAOYSA-N
CC1CCN(C(=O)NC2=C(C)C=C(C=C2)C2=NOC(=N2)C(F)(F)F)[S](=O)(=O)C1
C16H17F3N4O4S
null
null
5-methyl-N-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,1-dioxo-1λ⁶,2-thiazinane-2-carboxamide
null
null
null
InChI=1S/C9H18O3/c1-8(7-10)5-3-4-6-9(11)12-2/h8,10H,3-7H2,1-2H3/t8-/m1/s1
AIRXZFSCMSJRKJ-MRVPVSSYSA-N
COC(=O)CCCC[C@@H](C)CO
C9H18O3
COC(=O)CCCCC(C)CO
null
methyl (6R)-7-hydroxy-6-methylheptanoate
null
null
null
InChI=1S/C41H44Si.2C2H6N.Zr/c1-26-24-30-12-10-14-34(28-16-20-32(21-17-28)40(3,4)5)36(30)38(26)42(9)39-27(2)25-31-13-11-15-35(37(31)39)29-18-22-33(23-19-29)41(6,7)8;2*1-3-2;/h10-25,42H,1-9H3;2*1-2H3;/q-2;2*-1;+4
AIRYBVNYVSSJMQ-UHFFFAOYSA-N
[H][Si]1(C)[C-]23[Zr+4]456789%10%11([N-](C)C)([N-](C)C)[CH](=[C]24C)[C]52=CC=CC(C4=CC=C(C=C4)C(C)(C)C)=[C]362.CC(C)(C)C2=CC=C(C=C2)C2=[C]73[C-]18[C]9(C)=[CH]%10[C]%113=CC=C2 |wU:12.14,41.48,wD:43.54,29.34,1.0,c:19,24,26,42,44,62,t:22,40,@:1,29,@@:12,41,43,(.64,20.94,;1.81,21.85,;,22.9,;5.2,10.06,;10.54,21.98,;13.28,22....
C45H56N2SiZr
null
null
null
null
null
null
InChI=1S/C30H36N2O2/c1-23-22-32(18-16-30(23,2)26-14-9-15-27(33)20-26)19-17-31-29(34)21-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,20,23,28,33H,16-19,21-22H2,1-2H3,(H,31,34)/t23-,30+/m0/s1
AISFWMTWDAGBAB-YUDQIZAISA-N
C[C@H]1CN(CCNC(=O)CC(C2=CC=CC=C2)C2=CC=CC=C2)CC[C@@]1(C)C1=CC(O)=CC=C1
C30H36N2O2
null
null
N-{2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl}-3,3-diphenylpropanamide
null
null
null
InChI=1S/C16H21NO5S/c1-6-21-15(19)16(3,4)17-9-22-10(2)12(14(17)18)13-11(20-5)7-8-23-13/h7-8H,6,9H2,1-5H3
AISGGYDSFKTUDB-UHFFFAOYSA-N
CCOC(=O)C(C)(C)N1COC(=C(C1=O)C2=C(C=CS2)OC)C
C16H21NO5S
CCOC(=O)C(C)(C)N1COC(=C(C1=O)C2=C(C=CS2)OC)C
ethyl 2-[5-(3-methoxythiophen-2-yl)-6-methyl-4-oxo-2H-1,3-oxazin-3-yl]-2-methylpropanoate
ethyl 2-[5-(3-methoxythiophen-2-yl)-6-methyl-4-oxo-3,4-dihydro-2H-1,3-oxazin-3-yl]-2-methylpropanoate
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0003891","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"ep":1,"jp":1,"wo":1}
null
InChI=1S/C26H29FN2O4S/c1-32-20-14-19(15-21(16-20)33-12-11-30)28-25(18-9-13-34-17-18)26(31)29-10-5-4-8-24(29)22-6-2-3-7-23(22)27/h2-3,6-7,9,13-17,24-25,28,30H,4-5,8,10-12H2,1H3
AISJFQDXMAXDQZ-UHFFFAOYSA-N
COC1=CC(NC(C(=O)N2CCCCC2C2=C(F)C=CC=C2)C2=CSC=C2)=CC(OCCO)=C1
C26H29FN2O4S
COC1=CC(=CC(=C1)NC(C2=CSC=C2)C(=O)N3CCCCC3C4=CC=CC=C4F)OCCO
1-[2-(2-fluorophenyl)piperidin-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-2-thiophen-3-ylethanone
1-[2-(2-fluorophenyl)piperidin-1-yl]-2-{[3-(2-hydroxyethoxy)-5-methoxyphenyl]amino}-2-(thiophen-3-yl)ethan-1-one
null
{"wo":1}
null
InChI=1S/C20H16BrClFN7O2/c1-28-20(31)30(27-26-28)17-7-12(23)6-14(11-2-3-11)15(17)10-32-18-4-5-29(25-18)13-8-16(22)19(21)24-9-13/h4-9,11H,2-3,10H2,1H3
AISMNDWQAXBKMX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CN=C(Br)C(Cl)=C2)C(=CC(F)=C1)C1CC1
C20H16BrClFN7O2
null
null
1-[2-({[1-(6-bromo-5-chloropyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-cyclopropyl-5-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H22FNO4S/c1-5-25(21,22)16-11-20-10-15(23-4)17(16)18(19)13-6-8-14(9-7-13)24-12(2)3/h6-12,18H,5H2,1-4H3
AISNJOAJGJJZHS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(OC)=C1C(F)C1=CC=C(OC(C)C)C=C1
C18H22FNO4S
null
null
3-(ethanesulfonyl)-4-{fluoro[4-(propan-2-yloxy)phenyl]methyl}-5-methoxypyridine
null
null
null
InChI=1S/C23H24F7N5O4S/c1-3-8-34-12-14(15(36)11-18(34)39-13-21(24,25)22(26,27)23(28,29)30)19-20(40(37,38)4-2)35-16(31-19)6-7-17(32-35)33-9-5-10-33/h6-7,11-12H,3-5,8-10,13H2,1-2H3
AISPKZLXTCCYRP-UHFFFAOYSA-N
CCCN1C=C(C2=C(N3N=C(C=CC3=N2)N2CCC2)[S](=O)(=O)CC)C(=O)C=C1OCC(F)(F)C(F)(F)C(F)(F)F
C23H24F7N5O4S
null
null
5-[6-(azetidin-1-yl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-propyl-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C23H20F2O3/c1-10-3-5-13(11(2)7-10)18-21(26)19-17-9-15(23(28-17)20(19)22(18)27)14-8-12(24)4-6-16(14)25/h3-8,15,17,19-20,23,27H,9H2,1-2H3
AISQPHCDXGEMHU-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1)C1=C(O)C2C3OC(CC3C3=C(F)C=CC(F)=C3)C2C1=O
C23H20F2O3
CC1=CC(C)=C(C=C1)C1=C(O)C2C3OC(CC3C3=C(F)C=CC(F)=C3)C2C1=O
null
8-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H22N8O4S2/c1-5-35-18-8-6-7-16(28-21(30)26(3)24-25-28)15(18)12-33-17-10-9-14(11-13(17)2)27-20(34-4)22-19(23-27)29(31)32/h6-11H,5,12H2,1-4H3
AISSXBICUJNMNL-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)N1N=C(N=C1SC)[N](=O)=O
C21H22N8O4S2
null
null
1-[3-(ethylsulfanyl)-2-({2-methyl-4-[5-(methylsulfanyl)-3-nitro-1H-1,2,4-triazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H46N2O6/c1-6-9-26(8-3)35(22(4)7-2)30(36)20-34-19-28(25-11-10-23-16-17-40-29(23)18-25)31(33(37)38)32(34)24-12-14-27(15-13-24)41-21-39-5/h10-15,18,22,26,28,31-32H,6-9,16-17,19-21H2,1-5H3,(H,37,38)/t22?,26?,28-,31-,32+/m1/s1
AISUEWQHADORGT-BSZOIABMSA-N
CCCC(CC)N(C(C)CC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C2CCOC2=C1
C33H46N2O6
null
null
(2R,3R,4S)-1-{[(butan-2-yl)(hexan-3-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-6-yl)-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C18H27N5O3S/c1-2-15-21-16-17(13-5-3-4-6-14(13)20-18(16)19)23(15)9-12-27(24,25)22-7-10-26-11-8-22/h2-12H2,1H3,(H2,19,20)
AISVBZKLEYBEOD-UHFFFAOYSA-N
CCC1=NC2=C(N1CC[S](=O)(=O)N1CCOCC1)C1=C(CCCC1)N=C2N
C18H27N5O3S
CCC1=NC2=C(N1CCS(=O)(=O)N1CCOCC1)C1=C(CCCC1)N=C2N
null
2-ethyl-1-[2-(morpholine-4-sulfonyl)ethyl]-1H,6H,7H,8H,9H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C10H18O/c1-8-4-3-5-10(6-8)7-9(2)11/h8,10H,3-7H2,1-2H3/t8-,10-/m1/s1
AISWNCIZOFFQGZ-PSASIEDQSA-N
C[C@@H]1CCC[C@@H](CC(C)=O)C1
C10H18O
CC1CCCC(CC(C)=O)C1
null
1-[(1R,3R)-3-methylcyclohexyl]propan-2-one
null
null
null
InChI=1S/C37H39FN6O/c1-2-22-4-3-5-23-15-28(45)16-29(32(22)23)34-33(38)35-30(17-39-34)36(44-20-26-6-7-27(21-44)40-26)42-31(41-35)8-9-37(10-11-37)12-13-43-18-24-14-25(24)19-43/h3-5,15-17,24-27,40,45H,2,6-7,10-14,18-21H2,1H3
AISXBKFWDNDYPS-UHFFFAOYSA-N
CCC1=CC=CC2=C1C(=CC(O)=C2)C1=C(F)C2=C(C=N1)C(=NC(=N2)C#CC1(CCN2CC3CC3C2)CC1)N1CC2CCC(C1)N2
C37H39FN6O
null
null
4-(2-{2-[1-(2-{3-azabicyclo[3.1.0]hexan-3-yl}ethyl)cyclopropyl]ethynyl}-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-8-fluoropyrido[4,3-d]pyrimidin-7-yl)-5-ethylnaphthalen-2-ol
null
null
null
InChI=1S/C13H14N4O2/c1-2-3-11-9-19-12(15-11)6-7-17-13(18)5-4-10(8-14)16-17/h4-5,9H,2-3,6-7H2,1H3
AISXBVUIVGWBBH-UHFFFAOYSA-N
CCCC1=COC(CCN2N=C(C=CC2=O)C#N)=N1
C13H14N4O2
null
null
6-oxo-1-[2-(4-propyl-1,3-oxazol-2-yl)ethyl]-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C15H18Cl2N4/c1-9-12(8-21(2)20-9)13-11(7-10-5-3-4-6-10)14(16)18-19-15(13)17/h8,10H,3-7H2,1-2H3
AISZLPLZMLFPQN-UHFFFAOYSA-N
CN1C=C(C(C)=N1)C1=C(Cl)N=NC(Cl)=C1CC1CCCC1
C15H18Cl2N4
null
null
3,6-dichloro-4-(cyclopentylmethyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridazine
null
null
null
InChI=1S/C21H18Cl3FN4O6S/c1-4-5-15(18(31)34-9-12(22)16(23)24)35-17(30)11-7-14(13(25)6-10(11)8-26)29-19(32)27(2)21(36)28(3)20(29)33/h6-7,15H,4-5,9H2,1-3H3/t15-/m0/s1
AITAJHKHRFCJKP-HNNXBMFYSA-N
CCC[C@H](OC(=O)C1=C(C=C(F)C(=C1)N1C(=O)N(C)C(=S)N(C)C1=O)C#N)C(=O)OCC(Cl)=C(Cl)Cl
C21H18Cl3FN4O6S
null
null
2,3,3-trichloroprop-2-en-1-yl (2S)-2-[2-cyano-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoyloxy]pentanoate
null
null
null
InChI=1S/C19H21F3N4O3S/c1-28-11-3-2-4-12-30(27)26-16(13-23)10-7-14-5-8-15(9-6-14)17-24-18(29-25-17)19(20,21)22/h5-6,8-9H,2-4,7,10-12H2,1H3
AITBPXQMOSROSI-UHFFFAOYSA-N
COCCCCC[S](=O)N=C(CCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)C#N
C19H21F3N4O3S
null
null
3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propanecarbonimidoyl cyanide
null
null
null
InChI=1S/C25H20N2O/c28-25-14-12-19(16-22(25)17-26-18-23-9-3-4-15-27-23)11-13-21-8-5-7-20-6-1-2-10-24(20)21/h1-17,28H,18H2/b13-11-,26-17?
AITDSVGVLFTHPN-XGFJHABPSA-N
OC1=C(C=NCC2=CC=CC=N2)C=C(\C=C/C2=CC=CC3=C2C=CC=C3)C=C1
C25H20N2O
null
null
4-[(Z)-2-(naphthalen-1-yl)ethenyl]-2-({[(pyridin-2-yl)methyl]imino}methyl)phenol
null
null
null
InChI=1S/C19H20N2O2/c1-2-23-16-10-7-14(8-11-16)18(21-22)12-9-15-13-20-19-6-4-3-5-17(15)19/h3-8,10-11,13,20,22H,2,9,12H2,1H3
AITHHJUDPXRPMT-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(CCC1=CNC2=CC=CC=C12)=NO
C19H20N2O2
null
null
N-[1-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propylidene]hydroxylamine
null
null
null