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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/3C12H16N2OS.Rh/c3*1-3-14(4-2)12(16)13-11(15)10-8-6-5-7-9-10;/h3*5-9H,3-4H2,1-2H3,(H,13,15);/q;;;+3/p-3
AVUDCZYPNPFDGJ-UHFFFAOYSA-K
CCN(CC)C1=[S][Rh+3]234([O]=C([N-]1)C1=CC=CC=C1)[O]=C([N-]C(=[S]2)N(CC)CC)C1=CC=CC=C1.CCN(CC)C([N-]C(=[O]3)C1=CC=CC=C1)=[S]4 |c:8,14,16,19,22,32,34,43,48,50,t:5,12,30,46,52,(.21,4.91,;1.44,5.62,;2.67,4.91,;2.67,3.49,;1.44,2.78,;3.9,5.62,;5.43,5.4,;8.05,7.04,;5.43,8.46,;3.9,8.24,;3.14,6.93,;2.67,8.95,;2.67,10.5,;1.34,11....
C36H45N6O3RhS3
null
null
null
null
null
null
InChI=1S/C17H20N6O4/c1-5-15(18-27-16-12(3)9-26-19-16)25-10-13-11(2)7-6-8-14(13)23-17(24)22(4)20-21-23/h6-9H,5,10H2,1-4H3
AVUDGTKJAHAHNC-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NOC1=NOC=C1C
C17H20N6O4
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(4-methyl-1,2-oxazol-3-yl)oxy]propanimidate
null
null
null
InChI=1S/C24H20Cl2N2O4S/c1-12-21(13-7-8-33-11-13)28(15-6-4-5-14(25)19(15)26)23(32)20(27-12)22(31)18-16(29)9-24(2,3)10-17(18)30/h4-8,11,29H,9-10H2,1-3H3
AVUGOSJGYXFQKV-UHFFFAOYSA-N
CC1=C(N(C(=O)C(=N1)C(=O)C1=C(O)CC(C)(C)CC1=O)C1=C(Cl)C(Cl)=CC=C1)C1=CSC=C1
C24H20Cl2N2O4S
null
null
1-(2,3-dichlorophenyl)-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-6-(thiophen-3-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H12F3N3O3/c1-7-19-5-10(13(23)20(7)6-14(15,16)17)12(22)9(4-18)11(21)8-2-3-8/h5,8,21H,2-3,6H2,1H3
AVUIVMKXWVQRDE-UHFFFAOYSA-N
CC1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC(F)(F)F
C14H12F3N3O3
null
null
3-cyclopropyl-3-hydroxy-2-[2-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carbonyl]prop-2-enenitrile
null
null
null
InChI=1S/C30H44N2O6.2ClH/c1-19-21(11-13-25(35-7)27(19)37-9)23(33)17-31-29(3,4)15-16-30(5,6)32-18-24(34)22-12-14-26(36-8)28(38-10)20(22)2;;/h11-14,31-32H,15-18H2,1-10H3;2*1H
AVUJBBYGNMJHNN-UHFFFAOYSA-N
COC1=C(OC)C(C)=C(C=C1)C(=O)CNC(C)(C)CCC(C)(C)NCC(=O)C1=C(C)C(OC)=C(OC)C=C1.Cl.Cl
C30H46Cl2N2O6
null
null
1-(3,4-dimethoxy-2-methylphenyl)-2-[(5-{[2-(3,4-dimethoxy-2-methylphenyl)-2-oxoethyl]amino}-2,5-dimethylhexan-2-yl)amino]ethan-1-one dihydrochloride
null
null
null
InChI=1S/C26H27NO5S2/c1-19(2)18-25(33(28,29)23-16-10-20(3)11-17-23)26(21-12-14-22(32-4)15-13-21)27-34(30,31)24-8-6-5-7-9-24/h5-17,26-27H,1-4H3
AVUNLEBFCOXPNM-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(N[S](=O)(=O)C1=CC=CC=C1)C(=C=C(C)C)[S](=O)(=O)C1=CC=C(C)C=C1
C26H27NO5S2
null
null
N-[1-(4-methoxyphenyl)-4-methyl-2-(4-methylbenzenesulfonyl)penta-2,3-dien-1-yl]benzenesulfonamide
null
null
null
InChI=1S/C12H10N2O3/c1-16-12-5-3-2-4-10(12)11-6-9(17-14-11)7-13-8-15/h2-6H,7H2,1H3
AVUOGMBITOOJED-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NOC(CN=C=O)=C1
C12H10N2O3
null
null
5-(isocyanatomethyl)-3-(2-methoxyphenyl)-1,2-oxazole
null
null
null
InChI=1S/C30H22N4/c1-4-10-23(11-5-1)28-22-30-31-21-20-29(34(30)32-28)24-16-18-27(19-17-24)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
AVUPTLZOXACKCG-UHFFFAOYSA-N
C1=C2N=CC=C(N2N=C1C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C30H22N4
null
null
N,N-diphenyl-4-{2-phenylpyrazolo[1,5-a]pyrimidin-7-yl}aniline
null
null
null
InChI=1S/C18H12BrClF3N7O3/c1-28-18(31)30(27-26-28)15-9(10(19)2-3-11(15)21)8-32-14-6-7-29(25-14)12-4-5-13(20)24-16(12)33-17(22)23/h2-7,17H,8H2,1H3
AVUPYQSDEUVXHK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(OC(F)F)N=C(Cl)C=C2)C(Br)=CC=C1F
C18H12BrClF3N7O3
null
null
1-{3-bromo-2-[({1-[6-chloro-2-(difluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-6-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24N2O4/c1-27-21(26)24-12-6-11-22(15-28-20(25)23-22)19(24)14-16-7-5-10-18(13-16)17-8-3-2-4-9-17/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3,(H,23,25)/t19-,22+/m0/s1
AVUTZJOYWWYBEV-SIKLNZKXSA-N
COC(=O)N1CCC[C@]2([C@@H]1CC3=CC(=CC=C3)C4=CC=CC=C4)COC(=O)N2
C22H24N2O4
COC(=O)N1CCCC2(C1CC3=CC(=CC=C3)C4=CC=CC=C4)COC(=O)N2
methyl (5S,10S)-2-oxo-10-[(3-phenylphenyl)methyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
methyl (5S,6S)-6-({[1,1'-biphenyl]-3-yl}methyl)-2-oxo-3-oxa-1,7-diazaspiro[4.5]decane-7-carboxylate
null
null
null
InChI=1S/C28H39N5O4/c1-4-23(34)17-36-25-12-29-26(30-13-25)32-14-20(2)33(21(3)15-32)27(35)37-24-10-28(11-24)18-31(19-28)16-22-8-6-5-7-9-22/h5-9,12-13,20-21,23-24,34H,4,10-11,14-19H2,1-3H3/t20-,21+,23-/m1/s1
AVUUFVMTBWRQML-FUPPJEDESA-N
null
C28H39N5O4
null
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-4-[5-[(2R)-2-hydroxybutoxy]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
2-benzyl-2-azaspiro[3.3]heptan-6-yl (2R,6S)-4-{5-[(2R)-2-hydroxybutoxy]pyrimidin-2-yl}-2,6-dimethylpiperazine-1-carboxylate
null
null
null
InChI=1S/C10H8N2O4/c1-6-11-12(10(15)16-6)8-4-2-7(3-5-8)9(13)14/h2-5H,1H3,(H,13,14)
AVUUFXHQTJHXCA-UHFFFAOYSA-N
CC1=NN(C(=O)O1)C1=CC=C(C=C1)C(O)=O
C10H8N2O4
CC1=NN(C(=O)O1)C1=CC=C(C=C1)C(O)=O
4-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)benzoic acid
4-(5-methyl-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl)benzoic acid
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002565","intermediateNodes":[...
null
null
InChI=1S/C17H24N4O3.ClH/c1-2-18-16(23)17(24)19-21(14-9-5-3-6-10-14)15(22)13-20-11-7-4-8-12-20;/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,18,23)(H,19,24);1H
AVUYUXBORSZCEG-UHFFFAOYSA-N
Cl.CCNC(=O)C(=O)NN(C(=O)CN1CCCCC1)C1=CC=CC=C1
C17H25ClN4O3
null
null
N-ethyl-2-oxo-2-[N-phenyl-2-(piperidin-1-yl)acetohydrazido]acetamide hydrochloride
null
null
null
InChI=1S/C43H25NO2S/c1-3-14-29-27(13-1)42-32(43(29)30-15-4-7-20-36(30)45-37-21-8-5-16-31(37)43)17-11-19-34(42)44-33-18-6-9-22-38(33)46-39-24-28-26-12-2-10-23-40(26)47-41(28)25-35(39)44/h1-25H
AVUZFYVPBQPEEX-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=CC=C3C3=C(C=CC=C23)N2C3=CC=CC=C3OC3=C2C=C2SC4=CC=CC=C4C2=C3)C2=CC=CC=C12
C43H25NO2S
null
null
14-{spiro[fluorene-9,9'-xanthen]-4-yl}-21-oxa-10-thia-14-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
null
null
null
InChI=1S/C23H27N7O/c1-15(2)30-13-16(11-26-30)18-9-20-19(10-21(18)31-3)25-14-29(20)23-6-4-5-22(28-23)27-17-7-8-24-12-17/h4-6,9-11,13-15,17,24H,7-8,12H2,1-3H3,(H,27,28)
AVVCIBLMDQXYLZ-UHFFFAOYSA-N
CC(C)N1C=C(C=N1)C2=CC3=C(C=C2OC)N=CN3C4=CC=CC(=N4)NC5CCNC5
C23H27N7O
CC(C)N1C=C(C=N1)C2=CC3=C(C=C2OC)N=CN3C4=CC=CC(=N4)NC5CCNC5
6-[5-methoxy-6-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-N-pyrrolidin-3-ylpyridin-2-amine
6-{5-methoxy-6-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazol-1-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine
null
null
null
InChI=1S/C50H34N2S/c1-3-13-33(14-4-1)36-16-11-19-38(31-36)51(37-17-5-2-6-18-37)46-30-28-39(32-44(46)40-29-27-35-26-25-34-15-12-22-41(40)48(34)35)52-45-23-9-7-20-42(45)50-49(52)43-21-8-10-24-47(43)53-50/h1-24,27-32H,25-26H2
AVVDETCJEQFFJH-UHFFFAOYSA-N
C1CC2=C3C1=CC=CC3=C(C=C2)C1=C(C=CC(=C1)N1C2=CC=CC=C2C2=C1C1=CC=CC=C1S2)N(C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C50H34N2S
null
null
N-[2-(1,2-dihydroacenaphthylen-5-yl)-4-{8-thia-16-azatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(9),2,4,6,10,12,14-heptaen-16-yl}phenyl]-N-phenyl-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C20H20N2O4/c1-14-20(26-19(24)21(14)2)22(13-15-9-5-3-6-10-15)18(23)17(25-20)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t14-,17+,20+/m0/s1
AVVHXXGVMCXHBK-JNAXZKDPSA-N
C[C@H]1[C@]2(N(C(=O)[C@H](O2)C3=CC=CC=C3)CC4=CC=CC=C4)OC(=O)N1C
C20H20N2O4
CC1C2(N(C(=O)C(O2)C3=CC=CC=C3)CC4=CC=CC=C4)OC(=O)N1C
(4S,5R,7R)-9-benzyl-3,4-dimethyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
(4S,5R,7R)-9-benzyl-3,4-dimethyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
null
null
null
InChI=1S/C13H23.C13H21.C7H10N2.2CH3.Ga.Y/c2*1-10(12(3,4)5)9-11(2)13(6,7)8;1-9(2)7-3-5-8-6-4-7;;;;/h9H,1-2H2,3-8H3;1-2,9H,3-8H3;3-6H,1-2H3;2*1H3;;/q-1;-3;;2*-1;2*+3
AVVIFUPJMBQBOS-UHFFFAOYSA-N
C1=C(C=C[N](=C1)[Y+3]123456789[C]([CH-][C]1(=[CH2]2)C(C)(C)C)(=[CH2]3)C(C)(C)C)N(C)C.[CH3-]4[Ga+3]1([CH-]5=[C]6([CH-]7[C]8(C(C)(C)C)=[CH-]91)C(C)(C)C)[CH3-] |c:0,2,4,(13.48,10.33,;14.81,9.56,;14.81,8.02,;13.48,7.25,;12.14,8.02,;12.14,9.56,;9.48,6.48,;8.39,2.31,;9.48,1.22,;10.57,2.31,;10.96,3.8,;11.9,1.54,;11.9,,;13.23,...
C35H60GaN2Y
null
null
3,3',5,5'-tetra-tert-butyl-1-[4-(dimethylamino)-1λ⁵-pyridin-1-yl]-7-methanuidyl-7-galla-1-yttraspiro[hexacyclo[3.3.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]octane-1,1'-tricyclo[3.1.0.0¹,³]hexane]-2,2',5,5'-tetraene-7,7,7,1,1,1-hexakis(ylium)-4'-ide-2,4,6,8-tetrauide
null
null
null
InChI=1S/C23H39N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-13-16-25(17-19-26,18-20-27)23-24-21-14-11-12-15-22(21)28-23;/h11-12,14-15,26-27H,2-10,13,16-20H2,1H3;1H/q+1;/p-1
AVVLETPYHDGBSA-UHFFFAOYSA-M
[Br-].CCCCCCCCCCCC[N+](CCO)(CCO)C1=NC2=CC=CC=C2S1
C23H39BrN2O2S
null
null
N-dodecyl-N,N-bis(2-hydroxyethyl)-1,3-benzothiazol-2-aminium bromide
null
null
null
InChI=1S/C36H48N6O9S/c1-20(2)16-25(37)32(46)41-29(17-21-8-10-23(43)11-9-21)35(49)39-27(12-13-31(44)45)33(47)40-28(14-15-52-3)34(48)42-30(36(50)51)18-22-19-38-26-7-5-4-6-24(22)26/h4-11,19-20,25,27-30,38,43H,12-18,37H2,1-3H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)(H,44,45)(H,50,51)/t25-,27-,28-,29-,30-/m0/s1
AVVROWVEGCQZNE-BJNPORTCSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C36H48N6O9S
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C11H16O2S/c1-3-4-9-6-14-7-10(8(9)2)5-11(12)13/h3,9-10H,1-2,4-7H2,(H,12,13)/t9-,10+/m0/s1
AVVSXBJFBYOSBC-NLJMKPLXSA-N
OC(=O)C[C@@H]1CSC[C@H](CC=C)C1=C
C11H16O2S
null
null
2-[(3S,5R)-4-methylidene-5-(prop-2-en-1-yl)thian-3-yl]acetic acid
null
null
null
InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
AVVWPBAENSWJCB-GEDDNCQRSA-N
[13CH2]([13C@H]([13C@@H]1[13C@@H]([13C@H]([13C@H](O1)O)O)O)O)O
C6H12O6
C(C(C1C(C(C(O1)O)O)O)O)O
(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxy(1,2-13C2)ethyl](2,3,4,5-13C4)oxolane-2,3,4-triol
(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxy(1,2-¹³C₂)ethyl](2,3,4,5-¹³C₄)oxolane-2,3,4-triol
null
null
null
InChI=1S/C50H32BN5/c1-4-17-33(18-5-1)49-38-31-47-40(32-41(38)52-50(53-49)56-42-26-13-10-23-36(42)37-24-11-14-27-43(37)56)51-39-25-12-15-28-44(39)54(34-19-6-2-7-20-34)45-29-16-30-46(48(45)51)55(47)35-21-8-3-9-22-35/h1-32H
AVWDWKHUDFYRSR-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC3=C(N=C(N=C3C=C2B2C3=CC=CC=C3N(C3=CC=CC=C3)C3=C2C1=CC=C3)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C50H32BN5
null
null
6-(9H-carbazol-9-yl)-8,12,18-triphenyl-5,7,12,18-tetraaza-1-borahexacyclo[11.11.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁵.0¹⁹,²⁴]pentacosa-2,4,6,8,10,13,15,17(25),19,21,23-undecaene
null
null
null
InChI=1S/C15H11O2.C9H7N.Cl.Co.2H2O/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-6-9-8(4-1)5-3-7-10-9;;;;/h1-11H;1-7H;;;2*1H2/q-1;;-1;+2;;
AVWFLPCEEWFIBY-UHFFFAOYSA-N
[OH2][Co++]1([OH2])([Cl-])([O]=C([CH-]C(=[O]1)C1=CC=CC=C1)C1=CC=CC=C1)[N]1=CC=CC2=C1C=CC=C2 |c:4,7,12,14,19,21,26,28,31,33,t:10,17,24,(6.61,3.33,;5.5,5.95,;2.68,5.08,;4.31,3.37,;3.89,6.87,;3.89,8.74,;5.5,9.67,;7.12,8.74,;7.12,6.88,;8.34,9.45,;8.34,10.99,;9.68,11.76,;11.01,10.99,;11.01,9.45,;9.68,8.68,;2.67,9.47,;2.67,1...
C24H22ClCoNO4
null
null
null
null
null
null
InChI=1S/C11H11BrClN3O4S2/c1-6-9(12)10(15-16(6)22(3,19)20)8-5-4-7(13)11(14-8)21(2,17)18/h4-5H,1-3H3
AVWGZONAJAOAKC-UHFFFAOYSA-N
CC1=C(Br)C(=NN1[S](C)(=O)=O)C1=CC=C(Cl)C(=N1)[S](C)(=O)=O
C11H11BrClN3O4S2
CC1=C(Br)C(=NN1S(C)(=O)=O)C1=CC=C(Cl)C(=N1)S(C)(=O)=O
null
6-(4-bromo-1-methanesulfonyl-5-methyl-1H-pyrazol-3-yl)-3-chloro-2-methanesulfonylpyridine
null
null
null
InChI=1S/C24H25ClF2N6O2/c1-5-15-11-21(32(6-2)28-15)17-10-14(3)22(12-19(17)25)35-13-18-16(23(26)27)8-7-9-20(18)33-24(34)31(4)29-30-33/h7-12,23H,5-6,13H2,1-4H3
AVWIGBAGUIJGBH-UHFFFAOYSA-N
CCN1N=C(CC)C=C1C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H25ClF2N6O2
null
null
1-(2-{[5-chloro-4-(1,3-diethyl-1H-pyrazol-5-yl)-2-methylphenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C59H37N5O/c1-4-18-38(19-5-1)40-32-34-44-45-35-33-41(37-50(45)59(49(44)36-40)47-26-12-16-30-53(47)65-54-31-17-13-27-48(54)59)43-24-10-11-25-46(43)56-61-55(39-20-6-2-7-21-39)62-57(63-56)58-60-51-28-14-15-29-52(51)64(58)42-22-8-3-9-23-42/h1-37H/i1D,4D,5D,18D,19D
AVWJSJMITBSMAC-BRRJAKNXSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=C2C3=CC=C(C=C3C3(C2=C1)C1=CC=CC=C1OC1=CC=CC=C31)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=CC=CC=C1
C59H37N5O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=C2C3=CC=C(C=C3C3(C2=C1)C1=CC=CC=C1OC1=CC=CC=C31)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=CC=CC=C1
null
1-phenyl-2-[4-phenyl-6-(2-{2-[(2,3,4,5,6-²H₅)phenyl]spiro[fluorene-9,9'-xanthen]-7-yl}phenyl)-1,3,5-triazin-2-yl]-1H-1,3-benzodiazole
null
null
null
InChI=1S/C19H20ClFN2O3S/c1-9-14(17(25)22-11-6-7-13(21)12(20)8-11)10(2)27-16(9)15(24)18(26)23-19(3,4)5/h6-8H,1-5H3,(H,22,25)(H,23,26)
AVWJTSHZEZLDPW-UHFFFAOYSA-N
CC1=C(SC(=C1C(=O)NC2=CC(=C(C=C2)F)Cl)C)C(=O)C(=O)NC(C)(C)C
C19H20ClFN2O3S
CC1=C(SC(=C1C(=O)NC2=CC(=C(C=C2)F)Cl)C)C(=O)C(=O)NC(C)(C)C
5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2,4-dimethylthiophene-3-carboxamide
5-[(tert-butylcarbamoyl)carbonyl]-N-(3-chloro-4-fluorophenyl)-2,4-dimethylthiophene-3-carboxamide
null
null
null
InChI=1S/C22H19N3O5S/c1-29-18-4-2-3-17(9-18)13-30-21(27)14-31-19-10-20(26)25(22(28)24-19)12-16-7-5-15(11-23)6-8-16/h2-10H,12-14H2,1H3,(H,24,28)
AVWLRWUECDPXKW-UHFFFAOYSA-N
COC1=CC=CC(COC(=O)CSC2=CC(=O)N(CC3=CC=C(C=C3)C#N)C(=O)N2)=C1
C22H19N3O5S
null
null
(3-methoxyphenyl)methyl 2-({1-[(4-cyanophenyl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}sulfanyl)acetate
null
null
null
InChI=1S/C18H19FN4O2/c1-11-5-6-12(10-14(11)19)13-7-9-21-17(24)16(13)18(25)23-22-15-4-2-3-8-20-15/h2-6,8,10,13,16H,7,9H2,1H3,(H,20,22)(H,21,24)(H,23,25)
AVWMCZDSXXUKSJ-UHFFFAOYSA-N
CC1=C(F)C=C(C=C1)C1CCNC(=O)C1C(=O)NNC1=CC=CC=N1
C18H19FN4O2
null
null
4-(3-fluoro-4-methylphenyl)-2-oxo-N'-(pyridin-2-yl)piperidine-3-carbohydrazide
null
null
null
InChI=1S/C21H22N2OS/c1-25-21-19(17(13-22-21)15-7-3-2-4-8-15)20(24)23-18-12-6-10-14-9-5-11-16(14)18/h2-4,6-8,10,12,17,19H,5,9,11,13H2,1H3,(H,23,24)
AVWQRTRFNUYHAJ-UHFFFAOYSA-N
CSC1=NCC(C1C(=O)NC1=C2CCCC2=CC=C1)C1=CC=CC=C1
C21H22N2OS
null
null
N-(2,3-dihydro-1H-inden-4-yl)-5-(methylsulfanyl)-3-phenyl-3,4-dihydro-2H-pyrrole-4-carboxamide
null
null
null
InChI=1S/C24H18ClF5N4O2S2/c1-33-23(35)34(32-31-33)17-3-2-4-19(38-22(26)27)14(17)10-36-18-8-7-13(9-15(18)24(28,29)30)20-16(25)11-37-21(20)12-5-6-12/h2-4,7-9,11-12,22H,5-6,10H2,1H3
AVWULGZZHNYRCO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(SC=C2Cl)C2CC2)C(F)(F)F)C(SC(F)F)=CC=C1
C24H18ClF5N4O2S2
null
null
1-(2-{[4-(4-chloro-2-cyclopropylthiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H12F3N7OS/c1-11-6-7-26-30(11)18-12(9-24)8-15(28-29-18)13-4-2-3-5-14(13)27-19(31)16-17(20(21,22)23)32-10-25-16/h2-8,10H,1H3,(H,27,31)
AVWZHHWZSCVQFM-UHFFFAOYSA-N
CC1=CC=NN1C1=C(C=C(N=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1)C#N
C20H12F3N7OS
CC1=CC=NN1C1=C(C=C(N=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1)C#N
null
N-{2-[5-cyano-6-(5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]phenyl}-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C22H21BrFN5O3/c1-4-14-16(19(9-7-17(14)24)29-22(30)28(2)26-27-29)12-32-21-10-8-18(25-21)15-6-5-13(23)11-20(15)31-3/h5-11,25H,4,12H2,1-3H3
AVXAVXSKGOKHPN-UHFFFAOYSA-N
CCC1=C(F)C=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(N1)C1=C(OC)C=C(Br)C=C1
C22H21BrFN5O3
null
null
1-[2-({[5-(4-bromo-2-methoxyphenyl)-1H-pyrrol-2-yl]oxy}methyl)-3-ethyl-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H17Cl2F2N5O4/c24-12-2-1-5-28-21(12)32-15(8-14(31-32)20(26)27)22(34)30-18-13(25)6-11-7-16(33)36-19(11)17(18)23(35)29-9-10-3-4-10/h1-2,5-6,8,10,20H,3-4,7,9H2,(H,29,35)(H,30,34)
AVXBEQGATHOOTG-UHFFFAOYSA-N
FC(F)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C2CC(=O)OC2=C1C(=O)NCC1CC1)C1=C(Cl)C=CC=N1
C23H17Cl2F2N5O4
null
null
N-{5-chloro-7-[(cyclopropylmethyl)carbamoyl]-2-oxo-2,3-dihydro-1-benzofuran-6-yl}-1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C31H41N3O8/c1-7-40-24-15-20(16-25(41-8-2)28(24)42-9-3)29-32-19-21(30(38)34(29)14-12-10-11-13-33-39-6)27(37)26-22(35)17-31(4,5)18-23(26)36/h13,15-16,19,35H,7-12,14,17-18H2,1-6H3
AVXIULALZRLMNH-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1OCC)C1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CCCCC=NOC
C31H41N3O8
null
null
5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-[5-(methoxyimino)pentyl]-2-(3,4,5-triethoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H28N4O2S/c1-5-14(2)11-24-22(29)20-10-18(9-19-21(28)26-23(30)25-19)13-27(20)12-17-7-15(3)6-16(4)8-17/h6-10,13-14H,5,11-12H2,1-4H3,(H,24,29)(H2,25,26,28,30)
AVXJAQPSWSRWMB-UHFFFAOYSA-N
CCC(C)CNC(=O)C1=CC(C=C2NC(=S)NC2=O)=CN1CC1=CC(C)=CC(C)=C1
C23H28N4O2S
null
null
1-[(3,5-dimethylphenyl)methyl]-N-(2-methylbutyl)-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1H-pyrrole-2-carboxamide
null
null
null
InChI=1S/C9H20NO.HI/c1-8(11)9-6-4-5-7-10(9,2)3;/h8-9,11H,4-7H2,1-3H3;1H/q+1;/p-1
AVXJESCIZXHFPW-UHFFFAOYSA-M
[I-].CC(O)C1CCCC[N+]1(C)C
C9H20INO
CC(C1CCCC[N+]1(C)C)O.[I-]
1-(1,1-dimethylpiperidin-1-ium-2-yl)ethanol;iodide
2-(1-hydroxyethyl)-1,1-dimethylpiperidin-1-ium iodide
{"alternativeparents":["CHEMONTID:0004225","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003932","CHEMONTID:0004150"],"class":"CHEMONTID:0000195","directparent":"CHEMONTID:0000195","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromo...
null
null
InChI=1S/C23H19F3N6O5/c1-12(29-21(33)16-8-15(14-3-4-14)9-17(10-16)37-23(24,25)26)19-20(32(34)35)22(36-2)30-31(19)18-7-13(11-27)5-6-28-18/h5-10,12,14H,3-4H2,1-2H3,(H,29,33)/t12-/m0/s1
AVXLUEDIRSLIFE-LBPRGKRZSA-N
COC1=NN(C([C@H](C)NC(=O)C2=CC(=CC(OC(F)(F)F)=C2)C2CC2)=C1[N](=O)=O)C1=CC(=CC=N1)C#N
C23H19F3N6O5
null
null
N-[(1S)-1-[1-(4-cyanopyridin-2-yl)-3-methoxy-4-nitro-1H-pyrazol-5-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C16H23ClN2/c1-2-11-18-16(14-7-9-15(17)10-8-14)19-12-5-3-4-6-13-19/h7-10H,2-6,11-13H2,1H3
AVXMKTHOVORSLE-UHFFFAOYSA-N
CCCN=C(N1CCCCCC1)C1=CC=C(Cl)C=C1
C16H23ClN2
null
null
[(azepan-1-yl)(4-chlorophenyl)methylidene](propyl)amine
null
null
null
InChI=1S/C24H22FN3OS/c1-15-22(29-2)11-10-21(26-15)24-27-20-9-8-17(25)14-19(20)23(28-24)18-7-5-4-6-16(18)12-13-30-3/h4-11,14H,12-13H2,1-3H3
AVXOILDCJCIYEK-UHFFFAOYSA-N
COC1=CC=C(N=C1C)C1=NC2=C(C=C(F)C=C2)C(=N1)C1=C(CCSC)C=CC=C1
C24H22FN3OS
null
null
6-fluoro-2-(5-methoxy-6-methylpyridin-2-yl)-4-{2-[2-(methylsulfanyl)ethyl]phenyl}quinazoline
null
null
null
InChI=1S/C18H16F5N3/c1-2-3-4-12-10-24-7-5-14(12)17(19,20)13-6-8-26-11-15(18(21,22)23)25-16(26)9-13/h5-11H,2-4H2,1H3
AVXPMASVLAVAFO-UHFFFAOYSA-N
CCCCC1=CN=CC=C1C(F)(F)C1=CC2=NC(=CN2C=C1)C(F)(F)F
C18H16F5N3
null
null
3-butyl-4-{difluoro[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]methyl}pyridine
null
null
null
InChI=1S/C17H8ClF4N3O2S2/c18-16-23-5-7(29-16)6-25-15(27)11(14(26)24-3-4-28-17(24)25)10-9(19)2-1-8(12(10)20)13(21)22/h1-5,13H,6H2
AVXUTPZPEWKZED-UHFFFAOYSA-N
FC(F)C1=CC=C(F)C([C-]2C(=O)N3C=CSC3=[N+](CC3=CN=C(Cl)S3)C2=O)=C1F
C17H8ClF4N3O2S2
null
null
8-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-[3-(difluoromethyl)-2,6-difluorophenyl]-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C20H19N3O3/c1-12(24)21-14-7-10-19-18(11-14)16-3-2-4-17(16)20(22-19)13-5-8-15(9-6-13)23(25)26/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,21,24)/t16-,17-,20-/m0/s1
AVXVXNKSLRNVSY-ZWOKBUDYSA-N
[H][C@]12CC=C[C@]1([H])C1=CC(NC(C)=O)=CC=C1N[C@H]2C1=CC=C(C=C1)[N](=O)=O
C20H19N3O3
[H]C12CC=CC1([H])C1=CC(NC(C)=O)=CC=C1NC2C1=CC=C(C=C1)N(=O)=O
N-[(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
N-[(3aS,4R,9bS)-4-(4-nitrophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-yl]acetamide
null
null
null
InChI=1S/C23H21N7O4/c1-23(32,21-25-8-11-34-21)6-4-15-2-3-16-17(14-15)30(18-5-7-26-22(24)27-18)28-19(16)20(31)29-9-12-33-13-10-29/h2-3,5,7-8,11,14,32H,9-10,12-13H2,1H3,(H2,24,26,27)
AVXZVQFLSIUBLW-UHFFFAOYSA-N
CC(O)(C#CC1=CC=C2C(=C1)N(N=C2C(=O)N1CCOCC1)C1=NC(N)=NC=C1)C1=NC=CO1
C23H21N7O4
CC(O)(C#CC1=CC=C2C(=C1)N(N=C2C(=O)N1CCOCC1)C1=NC(N)=NC=C1)C1=NC=CO1
[1-(2-aminopyrimidin-4-yl)-6-[3-hydroxy-3-(1,3-oxazol-2-yl)but-1-ynyl]indazol-3-yl]-morpholin-4-ylmethanone
4-[1-(2-aminopyrimidin-4-yl)-3-(morpholine-4-carbonyl)-1H-indazol-6-yl]-2-(1,3-oxazol-2-yl)but-3-yn-2-ol
null
{"tw":1,"jp":1,"ca":1,"us":3}
null
InChI=1S/C51H31N5S2/c1-4-12-34(13-5-1)55(35-14-6-2-7-15-35)37-22-24-41-44(31-37)58-50-46(41)45-40-23-21-33(38-18-10-20-42-39(38)19-11-27-53-42)30-43(40)57-49(45)47-48(50)56(36-16-8-3-9-17-36)51(54-47)32-25-28-52-29-26-32/h1-31H
AVXZVYXHCQWKBC-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=C1C1=C(N(C(=N1)C1=CC=NC=C1)C1=CC=CC=C1)C1=C2C2=CC=C(C=C2S1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=N2
C51H31N5S2
null
null
N,N,12-triphenyl-13-(pyridin-4-yl)-20-(quinolin-5-yl)-9,17-dithia-12,14-diazahexacyclo[14.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁵.0¹⁸,²³]tricosa-1(16),2(10),3,5,7,11(15),13,18,20,22-decaen-6-amine
null
null
null
InChI=1S/C11H14ClN5O6/c1-3-14-15-10(18)9(12)23-11(19)22-5-4-16-7(2)13-6-8(16)17(20)21/h3,6,9H,4-5H2,1-2H3,(H,15,18)
AVYAIILPDSWITH-UHFFFAOYSA-N
CC=NNC(=O)C(Cl)OC(=O)OCCN1C(C)=NC=C1[N](=O)=O
C11H14ClN5O6
null
null
2-chloro-N'-ethylidene-2-({[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]carbonyl}oxy)acetohydrazide
null
null
null
InChI=1S/C60H98N20O19/c1-28(2)21-36(51(91)76-39(25-44(63)84)54(94)79-46(31(6)82)58(98)99)74-49(89)34(15-10-18-68-59(64)65)71-47(87)30(5)70-55(95)41(27-81)78-50(90)35(16-11-19-69-60(66)67)72-56(96)42-17-12-20-80(42)57(97)40(26-45(85)86)77-52(92)37(22-29(3)4)75-53(93)38(24-43(62)83)73-48(88)33(61)23-32-13-8-7-9-14-32/h7-...
AVYCZNYXNBDVGD-IOCXAWMCSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C60H98N20O19
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}et...
null
null
null
InChI=1S/C18H15F3N6O3S/c1-2-31(29,30)14-3-4-15(23-7-6-22)25-17(14)26-8-5-13(9-16(26)28)27-11-12(10-24-27)18(19,20)21/h3-5,8-11H,2,7H2,1H3,(H,23,25)
AVYFJPBHTGEYGB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(NCC#N)C=C1)N1C=CC(=CC1=O)N1C=C(C=N1)C(F)(F)F
C18H15F3N6O3S
CCS(=O)(=O)C1=C(N=C(NCC#N)C=C1)N1C=CC(=CC1=O)N1C=C(C=N1)C(F)(F)F
null
2-{[3'-(ethanesulfonyl)-2-oxo-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-2H-[1,2'-bipyridin]-6'-yl]amino}acetonitrile
null
null
null
InChI=1S/C16H20O3/c1-6-16(7-2)14(17)11-8-12(19-5)9(3)10(4)13(11)15(16)18/h8H,6-7H2,1-5H3
AVYHQKSTUAOOGR-UHFFFAOYSA-N
CCC1(C(=O)C2=CC(=C(C(=C2C1=O)C)C)OC)CC
C16H20O3
CCC1(C(=O)C2=CC(=C(C(=C2C1=O)C)C)OC)CC
2,2-diethyl-6-methoxy-4,5-dimethylindene-1,3-dione
2,2-diethyl-6-methoxy-4,5-dimethyl-2,3-dihydro-1H-indene-1,3-dione
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000040","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001151","substituents":["Ind...
{"gb":1,"us":2}
null
InChI=1S/C24H25ClFNO4/c1-3-14-12-16(31-23-21(26)18(25)8-11-27-23)4-5-17(14)20-19(28)13-24(22(20)29)9-6-15(30-2)7-10-24/h4-5,8,11-12,15,29H,3,6-7,9-10,13H2,1-2H3
AVYONKRCGBJXSP-UHFFFAOYSA-N
CCC1=C(C=CC(OC2=C(F)C(Cl)=CC=N2)=C1)C1=C(O)C2(CC1=O)CCC(CC2)OC
C24H25ClFNO4
null
null
3-{4-[(4-chloro-3-fluoropyridin-2-yl)oxy]-2-ethylphenyl}-4-hydroxy-8-methoxyspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C22H18ClFN6O3/c1-4-20-26-21(19(10-25)33-20)13-9-15(23)18(8-12(13)2)32-11-14-16(24)6-5-7-17(14)30-22(31)29(3)27-28-30/h5-9H,4,11H2,1-3H3
AVYUZOYDMIVDNZ-UHFFFAOYSA-N
CCC1=NC(=C(O1)C#N)C1=C(C)C=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Cl)=C1
C22H18ClFN6O3
null
null
4-(5-chloro-4-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2-methylphenyl)-2-ethyl-1,3-oxazole-5-carbonitrile
null
null
null
InChI=1S/C48H31N3O2/c1-48(2)39-26-29(30-20-23-35-33-13-6-8-17-40(33)53-43(35)27-30)19-22-32(39)36-15-10-16-37(44(36)48)47-50-45(28-11-4-3-5-12-28)49-46(51-47)31-21-24-42-38(25-31)34-14-7-9-18-41(34)52-42/h3-27H,1-2H3
AVYXFOZXFHHUJV-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=CC=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1
C48H31N3O2
CC1(C)C2=CC(=CC=C2C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=CC=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1
null
2-(9,9-dimethyl-7-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9H-fluoren-1-yl)-4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C61H38N2S/c1-2-13-39(14-3-1)40-25-30-43(31-26-40)62(44-32-27-41(28-33-44)42-29-36-59-51(37-42)48-17-6-11-24-58(48)64-59)45-34-35-53-50(38-45)46-15-4-7-19-52(46)61(53)54-20-8-10-23-57(54)63-56-22-9-5-16-47(56)49-18-12-21-55(61)60(49)63/h1-38H
AVYZDIYLVPSVPI-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC3=C2N(C2=CC=CC=C32)C2=CC=CC=C12
C61H38N2S
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-1'-azaspiro[fluorene-9,13'-pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosane]-2',4',6',8'(20'),9',11',14',16',18'-nonaen-3-amine
null
null
null
InChI=1S/C27H47N7O15/c1-5-10(2)18(28)25(46)32-16(9-37)24(45)31-15(8-36)23(44)30-14(7-35)22(43)29-13(6-17(40)41)21(42)33-19(11(3)38)26(47)34-20(12(4)39)27(48)49/h10-16,18-20,35-39H,5-9,28H2,1-4H3,(H,29,43)(H,30,44)(H,31,45)(H,32,46)(H,33,42)(H,34,47)(H,40,41)(H,48,49)/t10-,11+,12+,13-,14-,15-,16-,18-,19-,20-/m0/s1
AVYZIVNPAFDPTK-OAQBFGKVSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)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)=O
C27H47N7O15
null
null
(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C28H25N7O3S/c29-28-24-15-22(7-5-19(24)9-11-31-28)35-26(16-25(33-35)20-4-3-10-30-17-20)27(36)14-21-6-8-23(18-32-21)34-12-1-2-13-39(34,37)38/h3-11,15-18H,1-2,12-14H2,(H2,29,31)
AVZCPMHHBNWNGC-UHFFFAOYSA-N
NC1=NC=CC2=C1C=C(C=C2)N1N=C(C=C1C(=O)CC1=CC=C(C=N1)N1CCCC[S]1(=O)=O)C1=CN=CC=C1
C28H25N7O3S
NC1=NC=CC2=C1C=C(C=C2)N1N=C(C=C1C(=O)CC1=CC=C(C=N1)N1CCCCS1(=O)=O)C1=CN=CC=C1
null
2-(6-{2-[1-(1-aminoisoquinolin-7-yl)-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxoethyl}pyridin-3-yl)-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C62H44As4B2/c1-29-9-13-45-37(17-29)41-21-33(5)25-49-53(41)63(45)57-58-62-60(59-61(57)67(49)50-26-34(6)22-42-39-19-31(3)11-15-47(39)65(59)54(42)50)66-48-16-12-32(4)20-40(48)44-24-36(8)28-52(56(44)66)68(62)51-27-35(7)23-43-38-18-30(2)10-14-46(38)64(58)55(43)51/h9-28H,1-8H3
AVZDAISEKQNWHL-UHFFFAOYSA-N
CC1=CC=C2[As]3C4=C(C=C(C)C=C4B4C5=CC(C)=CC6=C5[As](C5=CC=C(C)C=C65)C5=C6[As]7C8=CC=C(C)C=C8C8=C7C(=CC(C)=C8)B7C8=CC(C)=CC9=C8[As](C8=CC=C(C)C=C98)C(=C67)C3=C45)C2=C1
C62H44As4B2
CC1=CC=C2[As]3C4=C(C=C(C)C=C4B4C5=CC(C)=CC6=C5[As](C5=CC=C(C)C=C65)C5=C6[As]7C8=CC=C(C)C=C8C8=C7C(=CC(C)=C8)B7C8=CC(C)=CC9=C8[As](C8=CC=C(C)C=C98)C(=C67)C3=C45)C2=C1
null
7,12,18,23,34,39,45,50-octamethyl-3,27,30,54-tetraarsa-15,42-diboraheptadecacyclo[27.25.1.1²,¹⁵.1³,¹⁰.1¹⁶,²⁰.1³⁰,³⁷.1⁴³,⁴⁷.0⁴,⁹.0²¹,²⁶.0³¹,³⁶.0⁴²,⁵⁵.0⁴⁸,⁵³.0¹⁴,⁶⁰.0²⁷,⁵⁸.0²⁸,⁵⁹.0⁴¹,⁵⁷.0⁵⁴,⁵⁶]hexaconta-1,4,6,8,10(60),11,13,16,18,20(58),21,23,25,28(59),29(55),31,33,35,37(57),38,40,43,45,47(56),48,50,52-heptacosaene
null
null
null
InChI=1S/C14H15NO2/c1-2-12-10-13(16)8-9-15(12)14(17)11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3
AVZFQLKZMGCBJI-UHFFFAOYSA-N
CCC1CC(=O)C=CN1C(=O)C2=CC=CC=C2
C14H15NO2
CCC1CC(=O)C=CN1C(=O)C2=CC=CC=C2
1-benzoyl-2-ethyl-2,3-dihydropyridin-4-one
1-benzoyl-2-ethyl-1,2,3,4-tetrahydropyridin-4-one
null
null
null
InChI=1S/C32H28ClN9OS/c33-26-15-20(25-7-2-1-4-22(25)16-36-23-9-10-23)8-11-27(26)38-30(43)29-28(17-41-13-12-35-18-41)37-19-42(29)24-6-3-5-21(14-24)31-39-40-32(34)44-31/h1-8,11-15,18-19,23,36H,9-10,16-17H2,(H2,34,40)(H,38,43)
AVZGXYLBIOEOPO-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1C=NC(CN2C=CN=C2)=C1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(CNC2CC2)C=CC=C1
C32H28ClN9OS
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-{3-chloro-2'-[(cyclopropylamino)methyl]-[1,1'-biphenyl]-4-yl}-4-[(1H-imidazol-1-yl)methyl]-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C23H26N6S2/c1-5-30-22-26-24-20(28(22)18-11-7-16(3)8-12-18)15-21-25-27-23(31-6-2)29(21)19-13-9-17(4)10-14-19/h7-14H,5-6,15H2,1-4H3
AVZIOPXCUMOKCE-UHFFFAOYSA-N
CCSC1=NN=C(N1C2=CC=C(C=C2)C)CC3=NN=C(N3C4=CC=C(C=C4)C)SCC
C23H26N6S2
CCSC1=NN=C(N1C2=CC=C(C=C2)C)CC3=NN=C(N3C4=CC=C(C=C4)C)SCC
3-ethylsulfanyl-5-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(4-methylphenyl)-1,2,4-triazole
3-(ethylsulfanyl)-5-{[5-(ethylsulfanyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(4-methylphenyl)-4H-1,2,4-triazole
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003314","intermediateNodes":["CHEMONTID:0002183"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic c...
null
null
InChI=1S/C27H19F2N3O3S/c1-13-8-16-19(9-13)32(31-7-6-20(33)27(35)25(31)26(16)34)24-15-4-2-3-5-21(15)36-12-17-22(24)14(11-30)10-18(28)23(17)29/h2-7,10,13,24,35H,8-9,12H2,1H3/t13-,24-/m1/s1
AVZJEXFKFDHUDM-YEBMWUKDSA-N
C[C@H]1CC2=C(C1)C(=O)C1=C(O)C(=O)C=CN1N2[C@@H]1C2=CC=CC=C2SCC2=C(F)C(F)=CC(C#N)=C12
C27H19F2N3O3S
null
null
(2S)-12,13-difluoro-2-[(5R)-10-hydroxy-5-methyl-8,11-dioxo-1,2-diazatricyclo[7.4.0.0³,⁷]trideca-3(7),9,12-trien-2-yl]-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-15-carbonitrile
null
null
null
InChI=1S/C8H10O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3-6H,1-2H3/i1D3,2D3
AVZOEZMUNZGWLN-WFGJKAKNSA-N
[2H]C([2H])([2H])OC1(OC([2H])([2H])[2H])C=CC(=O)C=C1
C8H10O3
COC1(C=CC(=O)C=C1)OC
4,4-bis(trideuteriomethoxy)cyclohexa-2,5-dien-1-one
4,4-di(²H₃)methoxycyclohexa-2,5-dien-1-one
null
null
null
InChI=1S/C20H17NO2/c1-3-13-6-4-5-7-15(13)19-10-17-16(20(22)21(19)2)9-8-14-11-23-12-18(14)17/h3-10H,1,11-12H2,2H3
AVZPNZPUNYXSFU-UHFFFAOYSA-N
CN1C(=O)C2=C(C=C1C1=C(C=C)C=CC=C1)C1=C(COC1)C=C2
C20H17NO2
null
null
8-(2-ethenylphenyl)-7-methyl-1H,3H,6H,7H-furo[3,4-f]isoquinolin-6-one
null
null
null
InChI=1S/C21H23FN2O5/c1-13(24-29-4)20(25)23-19(21(26)28-3)12-15-11-16(22)7-10-18(15)14-5-8-17(27-2)9-6-14/h5-11,19H,12H2,1-4H3,(H,23,25)/b24-13+/t19-/m0/s1
AVZQKSJORSRKEX-BBMHEYIBSA-N
CO\N=C(/C)C(=O)N[C@@H](CC1=C(C=CC(F)=C1)C1=CC=C(OC)C=C1)C(=O)OC
C21H23FN2O5
null
null
methyl (2S)-3-{4-fluoro-4'-methoxy-[1,1'-biphenyl]-2-yl}-2-[(2E)-2-(methoxyimino)propanamido]propanoate
null
null
null
InChI=1S/C28H39NO4SSi/c1-7-32-25(30)18-23-24(20-33-35(5,6)28(2,3)4)29(19-21-14-10-8-11-15-21)27(31)26(23)34-22-16-12-9-13-17-22/h8-17,23-24,26H,7,18-20H2,1-6H3/t23-,24+,26+/m0/s1
AVZQNJPXUSAZBH-RSLKFJISSA-N
CCOC(=O)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(CC2=CC=CC=C2)C(=O)[C@@H]1SC1=CC=CC=C1
C28H39NO4SSi
CCOC(=O)CC1C(CO[Si](C)(C)C(C)(C)C)N(CC2=CC=CC=C2)C(=O)C1SC1=CC=CC=C1
ethyl 2-[(2S,3S,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylsulfanylpyrrolidin-3-yl]acetate
ethyl 2-[(2S,3S,4R)-1-benzyl-2-{[(tert-butyldimethylsilyl)oxy]methyl}-5-oxo-4-(phenylsulfanyl)pyrrolidin-3-yl]acetate
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0004479","CHEMONTID:0001664","CHEMONTID:0003200","CHEMONTID:0001238","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0003998","CHEMONTID:000415...
null
null
InChI=1S/C17H14Cl2F3N3/c1-25(2)10-24-16-14(18)7-13(8-15(16)19)23-9-11-4-3-5-12(6-11)17(20,21)22/h3-10H,1-2H3
AVZREYBUOGJAMS-UHFFFAOYSA-N
CN(C)C=NC1=C(C=C(C=C1Cl)N=CC2=CC(=CC=C2)C(F)(F)F)Cl
C17H14Cl2F3N3
CN(C)C=NC1=C(C=C(C=C1Cl)N=CC2=CC(=CC=C2)C(F)(F)F)Cl
N'-[2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylideneamino]phenyl]-N,N-dimethylmethanimidamide
N'-[2,6-dichloro-4-({[3-(trifluoromethyl)phenyl]methylidene}amino)phenyl]-N,N-dimethylmethanimidamide
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004729","CHEMONTID:0001045","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C22H34N2O2/c1-6-19-17(4)22(26-21(25)14-15-23)18(5)20(24-19)13-11-9-7-8-10-12-16(2)3/h16H,6-14H2,1-5H3
AVZXXMHWWJNCDF-UHFFFAOYSA-N
CCC1=NC(CCCCCCCC(C)C)=C(C)C(OC(=O)CC#N)=C1C
C22H34N2O2
null
null
2-ethyl-3,5-dimethyl-6-(8-methylnonyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C15H15Cl2FN2/c1-8-13(15(2,3)4)12(14(17)20-19-8)10-6-5-9(16)7-11(10)18/h5-7H,1-4H3
AVZYNWMGRGAIIQ-UHFFFAOYSA-N
CC1=C(C(=C(Cl)N=N1)C1=C(F)C=C(Cl)C=C1)C(C)(C)C
C15H15Cl2FN2
null
null
4-tert-butyl-6-chloro-5-(4-chloro-2-fluorophenyl)-3-methylpyridazine
null
null
null
InChI=1S/CH5N.Nb.2Se/c1-2;;;/h2H2,1H3;;;
AWAADRRPRZPNAK-UHFFFAOYSA-N
CN.[Se]=[Nb]=[Se]
CH5NNbSe2
CN.[Se]=[Nb]=[Se]
null
diselanylideneniobium; methanamine
null
null
null
InChI=1S/C20H14N3.C17H12NO.Pt/c1-4-10-17(11-5-1)20-21-23(19-14-8-3-9-15-19)16-22(20)18-12-6-2-7-13-18;1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;/h1-14H;1-9,11-13H;/q-3;-1;+4
AWAIOEDHBAALMU-UHFFFAOYSA-N
O(C1=CC=CC=C1)C1=CC=C2C3=CC=CC=[N]3[Pt+4]3(=[C--]4N(N=C(N4C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=CC=[C-]34)[C-]2=C1 |c:3,5,14,16,22,28,30,35,37,42,49,t:1,8,10,12,26,33,40,44,(13.92,3.77,;15.25,4.54,;15.25,6.08,;16.59,6.85,;17.92,6.08,;17.92,4.54,;16.59,3.77,;12.59,4.54,;12.59,6.08,;11.25,6.85,;9.92,6.08,;8.45,6.55,;7.83,7.96,;6...
C37H26N4OPt
null
null
11'-phenoxy-4,5-diphenyl-2,3,5,7'λ⁵-tetraaza-7-platinaspiro[tricyclo[6.4.0.0²,⁶]dodecane-7,8'-tricyclo[7.4.0.0²,⁷]tridecan]-1(12),1'(13'),2',3,4',6,6',8,9',10,11'-undecaene-7,7,7,7-tetrakis(ylium)-6,6,8,9'-tetrauide
null
null
null
InChI=1S/C29H40N6O6/c1-19-14-21(16-22(30)15-19)18-41-23-7-5-20(6-8-23)9-10-29(11-12-29)27(38)35(17-25(31)36)24(26(37)34-40)4-2-3-13-33-28(32)39/h5-8,14-16,24,40H,2-4,9-13,17-18,30H2,1H3,(H2,31,36)(H,34,37)(H3,32,33,39)/t24-/m1/s1
AWAIVVASABOBFL-XMMPIXPASA-N
CC1=CC(N)=CC(COC2=CC=C(CCC3(CC3)C(=O)N(CC(N)=O)[C@H](CCCCNC(N)=O)C(=O)NO)C=C2)=C1
C29H40N6O6
CC1=CC(N)=CC(COC2=CC=C(CCC3(CC3)C(=O)N(CC(N)=O)C(CCCCNC(N)=O)C(=O)NO)C=C2)=C1
null
(2R)-2-{1-[1-(2-{4-[(3-amino-5-methylphenyl)methoxy]phenyl}ethyl)cyclopropyl]-N-(carbamoylmethyl)formamido}-6-(carbamoylamino)-N-hydroxyhexanamide
null
null
null
InChI=1S/C52H30O2/c1-2-12-32-27-34(22-21-31(32)11-1)46-30-53-47-26-25-44-39-24-23-35(29-48(39)54-52(44)51(46)47)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)45-28-33-13-3-4-14-36(33)37-15-5-6-16-38(37)45/h1-30H
AWAMJYXPJLXZFA-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=COC4=C3C5=C(C=C4)C6=C(O5)C=C(C=C6)C7=C8C=CC=CC8=C(C9=CC=CC=C97)C1=CC2=CC=CC=C2C2=CC=CC=C21
C52H30O2
C1=CC=C2C=C(C=CC2=C1)C3=COC4=C3C5=C(C=C4)C6=C(O5)C=C(C=C6)C7=C8C=CC=CC8=C(C9=CC=CC=C97)C1=CC2=CC=CC=C2C2=CC=CC=C21
1-naphthalen-2-yl-8-(10-phenanthren-9-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
3-(naphthalen-2-yl)-13-[10-(phenanthren-9-yl)anthracen-9-yl]-5,16-dioxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1,3,6,8,10,12,14-heptaene
null
null
null
InChI=1S/C31H27ClF5N5O3/c1-3-17-10-7-11-23(42-31(43)41(2)39-40-42)20(17)15-44-24-13-12-19(14-22(24)32)30(18-8-5-4-6-9-18)38-45-16-21-25(33)27(35)29(37)28(36)26(21)34/h7-8,10-14H,3-6,9,15-16H2,1-2H3
AWANWCWFNQKNTM-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C(=NOCC1=C(F)C(F)=C(F)C(F)=C1F)C1=CCCCC1
C31H27ClF5N5O3
null
null
1-[2-({2-chloro-4-[(cyclohex-1-en-1-yl)({[(2,3,4,5,6-pentafluorophenyl)methoxy]imino})methyl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H35N3O/c1-4-43-35-13-6-5-11-32(35)38-33(24-29-20-16-27(3)17-21-29)37(31(25-36(38)43)23-28-18-14-26(2)15-19-28)40(44)42-34-12-7-9-30-10-8-22-41-39(30)34/h5-22,25H,4,23-24H2,1-3H3,(H,42,44)
AWAQYESVQUFXAY-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C2=C(CC3=CC=C(C)C=C3)C(C(=O)NC3=CC=CC4=C3N=CC=C4)=C(CC3=CC=C(C)C=C3)C=C12
C40H35N3O
null
null
9-ethyl-2,4-bis[(4-methylphenyl)methyl]-N-(quinolin-8-yl)-9H-carbazole-3-carboxamide
null
null
null
InChI=1S/C25H21ClF3N3O6S/c1-3-9-30-21(33)13-37-23(35)14-39-17-6-4-5-16(11-17)38-19-10-15(7-8-18(19)26)32-22(34)12-20(25(27,28)29)31(2)24(32)36/h3-8,10-12H,1,9,13-14H2,2H3,(H,30,33)
AWARLFQBEHHZLD-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=CC(SCC(=O)OCC(=O)NCC=C)=CC=C2)=C(Cl)C=C1
C25H21ClF3N3O6S
null
null
[(prop-2-en-1-yl)carbamoyl]methyl 2-[(3-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenyl)sulfanyl]acetate
null
null
null
InChI=1S/C29H14Cl2N6O/c30-21-13-32-23-24(34-21)25-26(33-14-22(31)35-25)28-27(23)36-29(38-28)15-10-11-20-18(12-15)17-8-4-5-9-19(17)37(20)16-6-2-1-3-7-16/h1-14H
AWASIWKSHWHGMO-UHFFFAOYSA-N
ClC1=NC2=C3N=C(Cl)C=NC3=C3N=C(OC3=C2N=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C29H14Cl2N6O
null
null
10,15-dichloro-4-(9-phenyl-9H-carbazol-3-yl)-3-oxa-5,8,11,14,17-pentaazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,4,6,8,10,12,14,16-octaene
null
null
null
InChI=1S/C18H24ClN3O3/c1-12(2)13(3)8-9-25-15-6-7-16(19)14(10-15)11-22-17(24-5)20-21(4)18(22)23/h6-7,10H,8-9,11H2,1-5H3
AWAUZWLJNXVSBO-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(OCCC(C)=C(C)C)=CC=C1Cl
C18H24ClN3O3
null
null
4-({2-chloro-5-[(3,4-dimethylpent-3-en-1-yl)oxy]phenyl}methyl)-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C19H18F4N4O3/c1-10(19(21,22)23)30-16-12(9-24)8-13(20)15(25-16)27-17(28)14(26(2)18(27)29)11-6-4-3-5-7-11/h8,10H,3-7H2,1-2H3
AWAWQZUYPYEMSG-UHFFFAOYSA-N
CC(OC1=NC(N2C(=O)N(C)C(C2=O)=C2CCCCC2)=C(F)C=C1C#N)C(F)(F)F
C19H18F4N4O3
CC(OC1=NC(N2C(=O)N(C)C(C2=O)=C2CCCCC2)=C(F)C=C1C#N)C(F)(F)F
null
6-(4-cyclohexylidene-3-methyl-2,5-dioxoimidazolidin-1-yl)-5-fluoro-2-[(1,1,1-trifluoropropan-2-yl)oxy]pyridine-3-carbonitrile
null
null
null
InChI=1S/C19H24N2O2/c1-4-19(2,3)15-7-5-14(6-8-15)11-17-16(12-20-13-21-17)18-22-9-10-23-18/h5-8,12-13,18H,4,9-11H2,1-3H3
AWAXFNKUTYFETQ-UHFFFAOYSA-N
CCC(C)(C)C1=CC=C(CC2=NC=NC=C2C2OCCO2)C=C1
C19H24N2O2
null
null
5-(1,3-dioxolan-2-yl)-4-{[4-(2-methylbutan-2-yl)phenyl]methyl}pyrimidine
null
null
null
InChI=1S/C18H21F3N2O2.C7H15N/c1-2-3-4-5-6-10-16(24)15(12-22)17(25)23-14-9-7-8-13(11-14)18(19,20)21;1-2-8-6-4-3-5-7-8/h7-9,11,24H,2-6,10H2,1H3,(H,23,25);2-7H2,1H3
AWBAZMBYCPIQBD-UHFFFAOYSA-N
CCN1CCCCC1.CCCCCCCC(O)=C(C#N)C(=O)NC1=CC(=CC=C1)C(F)(F)F
C25H36F3N3O2
null
null
1-ethylpiperidine; 2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]dec-2-enamide
null
null
null
InChI=1S/C59H37N5/c1-6-19-52-44(14-1)45-15-2-7-20-53(45)62(52)41-13-11-12-39(34-41)38-24-26-40(27-25-38)61-58-31-29-43(36-50(58)51-37-60-33-32-59(51)61)64-56-23-10-5-18-48(56)49-35-42(28-30-57(49)64)63-54-21-8-3-16-46(54)47-17-4-9-22-55(47)63/h1-37H
AWBGDJWGDAQPAQ-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C2N(C3=CC=NC=C3C2=C1)C1=CC=C(C=C1)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C59H37N5
null
null
9-{5-[3'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-5H-pyrido[4,3-b]indol-8-yl}-9H-3,9'-bicarbazole
null
null
null
InChI=1S/C21H26O4/c1-24-20(23)18-4-2-14(3-5-18)12-25-13-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3
AWBGIEXZBHEGHS-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)COCC(=O)C23CC4CC(C2)CC(C4)C3
C21H26O4
COC(=O)C1=CC=C(C=C1)COCC(=O)C23CC4CC(C2)CC(C4)C3
methyl 4-[[2-(1-adamantyl)-2-oxoethoxy]methyl]benzoate
methyl 4-{[2-(adamantan-1-yl)-2-oxoethoxy]methyl}benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0000321","CHEMONTID:0003416","CHEMONTID:0000118","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzoate ester","Benzylether","Benzoyl","Methyl ester","Ketone","Carboxylic acid ester","Ether","Dialkyl ether","Car...
{"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C43H64N8O14S/c1-5-23(2)35(43(64)65)50-36(57)24(3)45-37(58)27(14-16-33(53)54)46-39(60)29(18-21-66-4)47-40(61)31(22-25-10-12-26(52)13-11-25)49-38(59)28(15-17-34(55)56)48-41(62)32-9-7-20-51(32)42(63)30-8-6-19-44-30/h10-13,23-24,27-32,35,44,52H,5-9,14-22H2,1-4H3,(H,45,58)(H,46,60)(H,47,61)(H,48,62)(H,49,59)(H,50,5...
AWBGUBPYDIAUHV-XAQLTRRHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(O)=O
C43H64N8O14S
null
null
(2S,3S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]butanamido]propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C28H38N4O3S.C2HF3O2/c1-4-7-19(3)30-17-20-8-6-9-22(14-20)23-15-24-26(18-31-27(24)25(16-23)28(29)33)21-10-12-32(13-11-21)36(34,35)5-2;3-2(4,5)1(6)7/h6,8-9,14-16,18-19,21,30-31H,4-5,7,10-13,17H2,1-3H3,(H2,29,33);(H,6,7)
AWBIYXRGIONGAR-UHFFFAOYSA-N
CCCC(C)NCC1=CC(=CC=C1)C2=CC3=C(C(=C2)C(=O)N)NC=C3C4CCN(CC4)S(=O)(=O)CC.C(=O)(C(F)(F)F)O
C30H39F3N4O5S
CCCC(C)NCC1=CC(=CC=C1)C2=CC3=C(C(=C2)C(=O)N)NC=C3C4CCN(CC4)S(=O)(=O)CC.C(=O)(C(F)(F)F)O
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(pentan-2-ylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
3-[1-(ethanesulfonyl)piperidin-4-yl]-5-(3-{[(pentan-2-yl)amino]methyl}phenyl)-1H-indole-7-carboxamide; trifluoroacetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003890","CHEMONTID:0001157","CHEMONTID:0003000","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:000...
{"us":4}
null
InChI=1S/C21H15BrClN3/c22-15-11-9-14(10-12-15)20-13-21(25-17-6-2-1-5-16(17)23)26-19-8-4-3-7-18(19)24-20/h1-12H,13H2,(H,25,26)
AWBODIXPDGDFBS-UHFFFAOYSA-N
C1C(=NC2=CC=CC=C2NC1=NC3=CC=CC=C3Cl)C4=CC=C(C=C4)Br
C21H15BrClN3
C1C(=NC2=CC=CC=C2NC1=NC3=CC=CC=C3Cl)C4=CC=C(C=C4)Br
4-(4-bromophenyl)-N-(2-chlorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
4-(4-bromophenyl)-N-(2-chlorophenyl)-3H-1,5-benzodiazepin-2-amine
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"...
null
null
InChI=1S/2C16H12ClFO4.Ca.2Li/c2*1-8-2-3-9(14(15(19)20)16(21)22)6-13(8)10-4-11(17)7-12(18)5-10;;;/h2*2-7,14H,1H3,(H,19,20)(H,21,22);;;
AWBQIXUUKAOQSI-UHFFFAOYSA-N
CC1=CC=C(C=C1C1=CC(Cl)=CC(F)=C1)C(C(O)=O)C(O)=O.CC1=CC=C(C=C1C1=CC(Cl)=CC(F)=C1)C(C(O)=O)C(O)=O.[Li].[Li].[Ca]
C32H24CaCl2F2Li2O8
null
null
bis(2-{3'-chloro-5'-fluoro-6-methyl-[1,1'-biphenyl]-3-yl}propanedioic acid) calcium dilithium
null
null
null
InChI=1S/C27H34N6O9/c1-41-18-9-7-17(8-10-18)15-42-27(40)32-19(11-12-22(28)34)24(37)31-21(14-23(35)36)25(38)30-20(26(39)33-29)13-16-5-3-2-4-6-16/h2-10,19-21H,11-15,29H2,1H3,(H2,28,34)(H,30,38)(H,31,37)(H,32,40)(H,33,39)(H,35,36)/t19-,20-,21-/m0/s1
AWBUEONYBCKABG-ACRUOGEOSA-N
COC1=CC=C(COC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NN)C=C1
C27H34N6O9
COC1=CC=C(COC(=O)NC(CCC(N)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC2=CC=CC=C2)C(=O)NN)C=C1
null
(3S)-3-[(2S)-4-carbamoyl-2-({[(4-methoxyphenyl)methoxy]carbonyl}amino)butanamido]-3-{[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C24H25NO5/c1-5-17(26)23-21-14(8-9-18(27-3)24(21)28-4)15-7-6-13-10-19-20(30-12-29-19)11-16(13)22(15)25(23)2/h6-11,17,23,26H,5,12H2,1-4H3
AWBUYBDLPYIIDH-UHFFFAOYSA-N
CCC(O)C1N(C)C2=C(C=CC3=CC4=C(OCO4)C=C23)C2=CC=C(OC)C(OC)=C12
C24H25NO5
null
null
1-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl}propan-1-ol
null
null
null
InChI=1S/C30H24ClF3N6O9.ClH/c1-16(41)23-25(39(38-26(23)40(45)46)24-20(31)12-19(14-36-24)30(32,33)34)37-29(44)49-28(18-10-6-3-7-11-18)48-27(43)21(35)13-22(42)47-15-17-8-4-2-5-9-17;/h2-12,14,21,28H,13,15,35H2,1H3,(H,37,44);1H/t21-,28?;/m0./s1
AWBZAWPSBLEDHH-KGQUMFIASA-N
Cl.CC(=O)C1=C(NC(=O)OC(OC(=O)[C@@H](N)CC(=O)OCC2=CC=CC=C2)C2=CC=CC=C2)N(N=C1[N](=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F
C30H25Cl2F3N6O9
null
null
1-[({4-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy](phenyl)methyl 4-benzyl (2S)-2-aminobutanedioate hydrochloride
null
null
null
InChI=1S/C19H20O5/c1-4-18-8-7-10(11(20)9-18)19(22)15-13(24-3)6-5-12(23-2)14(15)16(21)17(18)19/h4-6,10,17,22H,1,7-9H2,2-3H3/t10-,17-,18+,19+/m0/s1
AWBZAXTWEXBPDL-OPKQVFRCSA-N
[H][C@@]12C(=O)C3=C(OC)C=CC(OC)=C3[C@]1(O)[C@@]1([H])CC[C@@]2(CC1=O)C=C
C19H20O5
null
null
(1R,2S,10S,11R)-11-ethenyl-2-hydroxy-4,7-dimethoxytetracyclo[9.2.2.0²,¹⁰.0³,⁸]pentadeca-3,5,7-triene-9,13-dione
null
null
null
InChI=1S/C20H13F5N8O3/c1-31-9-12(16(30-31)20(23,24)25)19(34)27-13-5-3-2-4-11(13)14-6-15(33(35)36)18(29-28-14)32-8-10(7-26-32)17(21)22/h2-9,17H,1H3,(H,27,34)
AWCFABIHJAYOAA-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(=C(N=N2)N2C=C(C=N2)C(F)F)[N](=O)=O)C(=N1)C(F)(F)F
C20H13F5N8O3
null
null
N-(2-{6-[4-(difluoromethyl)-1H-pyrazol-1-yl]-5-nitropyridazin-3-yl}phenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C39H78O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-49-20-30(41)21-50-22-31(42)23-51-24-32(43)25-52-26-33(44)27-53-28-34(45)29-54-39-38(48)37(47)36(46)35(19-40)55-39/h30-48H,2-29H2,1H3/t30?,31?,32?,33?,34?,35-,36-,37+,38-,39?/m1/s1
AWCGUQUKRVATBH-KYUOQOLUSA-N
CCCCCCCCCCCCCCCCCCOCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C39H78O16
CCCCCCCCCCCCCCCCCCOCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC1OC(CO)C(O)C(O)C1O
null
1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,8,12,16,20-pentaoxaoctatriacontane-2,6,10,14,18-pentol
null
null
null
InChI=1S/C20H15F4N7O/c1-11(28-19(32)15-10-30(2)29-18(15)20(22,23)24)5-12-6-14(9-26)16(7-13(12)8-25)31-17(21)3-4-27-31/h3-4,6-7,10-11H,5H2,1-2H3,(H,28,32)
AWCIHZSQGRBNOR-UHFFFAOYSA-N
CC(CC1=CC(C#N)=C(C=C1C#N)N1N=CC=C1F)NC(=O)C1=CN(C)N=C1C(F)(F)F
C20H15F4N7O
null
null
N-{1-[2,5-dicyano-4-(5-fluoro-1H-pyrazol-1-yl)phenyl]propan-2-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C17H16ClF3O6S.C12H7BrClN5O/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23;13-11-7-17-19(18-11)9-3-1-2-4-10(9)20-12-15-5-8(14)6-16-12/h5-6,14H,2-4,7-8H2,1H3;1-7H
AWCKFNAZRHHNJY-UHFFFAOYSA-N
ClC1=CN=C(OC2=C(C=CC=C2)N2N=CC(Br)=N2)N=C1.C[S](=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O
C29H23BrCl2F3N5O7S
null
null
2-[2-(4-bromo-2H-1,2,3-triazol-2-yl)phenoxy]-5-chloropyrimidine; 2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione
null
null
null
InChI=1S/C13H21ClNO2P/c1-6-15(7-2)18(14,16)12-8-10(3)13(17-5)11(4)9-12/h8-9H,6-7H2,1-5H3
AWCKOERDMJPZTN-UHFFFAOYSA-N
CCN(CC)[P](Cl)(=O)C1=CC(C)=C(OC)C(C)=C1
C13H21ClNO2P
null
null
(diethylamino)(4-methoxy-3,5-dimethylphenyl)phosphinoyl chloride
null
null
null
InChI=1S/C12H11Cl2N3O/c1-8-15-4-5-17(8)7-12(18)16-11-3-2-9(13)6-10(11)14/h2-6H,7H2,1H3,(H,16,18)
AWCPNGRMPYHKSP-UHFFFAOYSA-N
CC1=NC=CN1CC(=O)NC1=C(Cl)C=C(Cl)C=C1
C12H11Cl2N3O
null
null
N-(2,4-dichlorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamide
null
null
null
InChI=1S/C20H18Cl3N3O4/c1-11-3-4-12(2)14(5-11)16-17(20(23)26-25-19(16)22)18-15(21)6-13(7-24-18)30-10-29-9-28-8-27/h3-7,27H,8-10H2,1-2H3
AWCUDCXBQMIAHO-UHFFFAOYSA-N
CC1=CC(=C(C)C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCOCOCO)C=N1
C20H18Cl3N3O4
null
null
{[({5-chloro-6-[3,6-dichloro-5-(2,5-dimethylphenyl)pyridazin-4-yl]pyridin-3-yl}oxy)methoxy]methoxy}methanol
null
null
null
InChI=1S/C25H21F3N4O5S2/c26-25(27,28)17-5-1-4-8-21(17)38(34,35)31-20(24-29-18-6-2-3-7-19(18)30-24)13-15-9-11-16(12-10-15)22-14-23(33)32-39(22,36)37/h1-12,20,22,31H,13-14H2,(H,29,30)(H,32,33)
AWCWLTHIBISEME-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)[S](=O)(=O)NC(CC1=CC=C(C=C1)C1CC(=O)N[S]1(=O)=O)C1=NC2=CC=CC=C2N1
C25H21F3N4O5S2
O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3C(F)(F)F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
N-[1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
N-[1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1λ⁶,2-thiazolidin-5-yl)phenyl]ethyl]-2-(trifluoromethyl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000294","CHEMONTID:0001883","CHEMONTID:0001585","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001831","CHEMONTID:000151...
null
null
InChI=1S/C26H31N3O4S2.ClH/c1-13-22-21(14(2)30)25(31)29(22)23(26(32)33)24(13)35-20-9-18(28-11-20)12-34-19-6-5-16-7-15(10-27)3-4-17(16)8-19;/h3-8,13-14,18,20-22,28,30H,9-12,27H2,1-2H3,(H,32,33);1H/t13-,14-,18+,20+,21-,22-;/m1./s1
AWCXPKDDQKMLBL-NOJYHJCZSA-N
Cl.[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@H](CSC4=CC5=C(C=C4)C=C(CN)C=C5)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
C26H32ClN3O4S2
null
null
(4R,5S,6S)-3-{[(3S,5S)-5-({[6-(aminomethyl)naphthalen-2-yl]sulfanyl}methyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrochloride
null
null
null
InChI=1S/C16H12ClF3N2OS/c1-9-7-11(8-24-9)14-15(17)21-10(2)22(14)12-5-3-4-6-13(12)23-16(18,19)20/h3-8H,1-2H3
AWCXXJMDAMJVBD-UHFFFAOYSA-N
CC1=CC(=CS1)C1=C(Cl)N=C(C)N1C1=C(OC(F)(F)F)C=CC=C1
C16H12ClF3N2OS
null
null
4-chloro-2-methyl-5-(5-methylthiophen-3-yl)-1-[2-(trifluoromethoxy)phenyl]-1H-imidazole
null
null
null