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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/C19H19F2N3O2S/c1-27-6-4-2-3-5-19(11-22)12-25-15-7-13(20)8-16(17(15)19)26-18-23-9-14(21)10-24-18/h7-10H,2-6,12H2,1H3
AJQYQBYXDWHDNM-UHFFFAOYSA-N
CSCCCCCC1(COC2=CC(F)=CC(OC3=NC=C(F)C=N3)=C12)C#N
C19H19F2N3O2S
null
null
6-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-[5-(methylsulfanyl)pentyl]-2,3-dihydro-1-benzofuran-3-carbonitrile
null
null
null
InChI=1S/C27H32N6O4S2/c1-6-32(7-2)27(36)37-25(24(35)31(5)17-19-12-9-8-10-13-19)33(20(16-28)21-14-11-15-38-21)23(34)22-18(3)30-26(29-4)39-22/h8-15,20,25H,6-7,17H2,1-5H3,(H,29,30)
AJQZILDQUNXWLK-UHFFFAOYSA-N
CCN(CC)C(=O)OC(N(C(C#N)C1=CC=CS1)C(=O)C1=C(C)N=C(NC)S1)C(=O)N(C)CC1=CC=CC=C1
C27H32N6O4S2
null
null
[benzyl(methyl)carbamoyl]({N-[cyano(thiophen-2-yl)methyl]-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]formamido})methyl N,N-diethylcarbamate
null
null
null
InChI=1S/C25H30N6O2/c1-17-9-7-8-12-21(17)25(33)29-16-15-28-23-18(2)22(27-14-13-26-19(3)32)30-24(31-23)20-10-5-4-6-11-20/h4-12H,13-16H2,1-3H3,(H,26,32)(H,29,33)(H2,27,28,30,31)
AJRCCWQWOPVKPQ-UHFFFAOYSA-N
CC(=O)NCCNC1=C(C)C(NCCNC(=O)C2=C(C)C=CC=C2)=NC(=N1)C1=CC=CC=C1
C25H30N6O2
CC(=O)NCCNC1=C(C)C(NCCNC(=O)C2=C(C)C=CC=C2)=NC(=N1)C1=CC=CC=C1
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-methylbenzamide
N-[2-({6-[(2-acetamidoethyl)amino]-5-methyl-2-phenylpyrimidin-4-yl}amino)ethyl]-2-methylbenzamide
{"alternativeParents":["CHEMONTID:0004221","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000178","intermediateNodes":[...
{"ep":1}
null
InChI=1S/C18H16N2O4.ClH/c1-11-5-3-4-6-16(11)20-12(2)19-15-9-13(24-10-17(21)22)7-8-14(15)18(20)23;/h3-9H,10H2,1-2H3,(H,21,22);1H
AJRCWOXGJMOKNZ-UHFFFAOYSA-N
Cl.CC1=NC2=CC(OCC(O)=O)=CC=C2C(=O)N1C1=C(C)C=CC=C1
C18H17ClN2O4
null
null
2-{[2-methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-7-yl]oxy}acetic acid hydrochloride
null
null
null
InChI=1S/C23H18ClIN4O2S2/c1-5-14-7-6-8-18(29-23(30)28(3)26-27-29)16(14)11-31-19-10-17(24)15(9-13(19)2)21-20(32-4)12-33-22(21)25/h1,6-10,12H,11H2,2-4H3
AJRFRCGDUMVQSY-UHFFFAOYSA-N
CSC1=CSC(I)=C1C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1Cl
C23H18ClIN4O2S2
null
null
1-[2-({5-chloro-4-[2-iodo-4-(methylsulfanyl)thiophen-3-yl]-2-methylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H18O6/c1-3-20-15(18)8-9-21-13(10-14(16)17)11-4-6-12(19-2)7-5-11/h4-9,13H,3,10H2,1-2H3,(H,16,17)/b9-8+
AJRHEUIYKMXGRN-CMDGGOBGSA-N
CCOC(=O)\C=C\OC(CC(O)=O)C1=CC=C(OC)C=C1
C15H18O6
CCOC(=O)C=COC(CC(O)=O)C1=CC=C(OC)C=C1
null
3-{[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]oxy}-3-(4-methoxyphenyl)propanoic acid
null
null
null
InChI=1S/C10H19NO5/c1-2-16-9(14)5-6-11-10(15)8(13)4-3-7-12/h8,12-13H,2-7H2,1H3,(H,11,15)
AJRLOBULNVSMLD-UHFFFAOYSA-N
CCOC(=O)CCNC(=O)C(O)CCCO
C10H19NO5
null
null
ethyl 3-(2,5-dihydroxypentanamido)propanoate
null
null
null
InChI=1S/C28H25FN2O3S/c29-23-11-9-21(10-12-23)20-7-5-19(6-8-20)17-34-26-4-2-1-3-24(26)25-18-35-28(30-25)31-15-13-22(14-16-31)27(32)33/h1-12,18,22H,13-17H2,(H,32,33)
AJRMGMUPDNVLIQ-UHFFFAOYSA-N
C1CN(CCC1C(=O)O)C2=NC(=CS2)C3=CC=CC=C3OCC4=CC=C(C=C4)C5=CC=C(C=C5)F
C28H25FN2O3S
C1CN(CCC1C(=O)O)C2=NC(=CS2)C3=CC=CC=C3OCC4=CC=C(C=C4)C5=CC=C(C=C5)F
1-[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
1-{4-[2-({4'-fluoro-[1,1'-biphenyl]-4-yl}methoxy)phenyl]-1,3-thiazol-2-yl}piperidine-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0002634","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0004003","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000183...
{"wo":2}
null
InChI=1S/C36H46FN3O3S/c1-36(2,3)28-15-19-31(20-16-28)44(42,43)40-34(26-13-17-29(37)18-14-26)23-35(41)39-33-11-7-8-27-22-25(12-21-32(27)33)24-38-30-9-5-4-6-10-30/h12-22,30,33-34,38,40H,4-11,23-24H2,1-3H3,(H,39,41)/t33-,34-/m1/s1
AJRSACJSQKRBJN-KKLWWLSJSA-N
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCC3=C2C=CC(=C3)CNC4CCCCC4)C5=CC=C(C=C5)F
C36H46FN3O3S
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC(CC(=O)NC2CCCC3=C2C=CC(=C3)CNC4CCCCC4)C5=CC=C(C=C5)F
(3R)-3-[(4-tert-butylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclohexylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-fluorophenyl)propanamide
(3R)-3-(4-tert-butylbenzenesulfonamido)-N-[(1R)-6-[(cyclohexylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-fluorophenyl)propanamide
{"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000031","CHEMONTID:0002811","CHEMONTID:0004233","CHEMONTID:0003899","CHEMONTID:0002674","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001585","CHEMONTID:0000331","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C18H17N3O4/c1-12-4-3-5-13(6-12)16(8-18(22)25-2)17(9-19)14-7-15(21(23)24)11-20-10-14/h3-7,10-11,16-17H,8H2,1-2H3/t16-,17+/m0/s1
AJRSRMJHYYVFJE-DLBZAZTESA-N
COC(=O)C[C@H]([C@H](C#N)C1=CN=CC(=C1)[N](=O)=O)C1=CC(C)=CC=C1
C18H17N3O4
null
null
methyl (3R,4S)-4-cyano-3-(3-methylphenyl)-4-(5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H16Cl2N6O4S2/c1-10-7-11(17(22-8-10)33(3,29)30)15-16(21)32-18(23-15)31-9-12-13(20)5-4-6-14(12)27-19(28)26(2)24-25-27/h4-8H,9H2,1-3H3
AJRSTDGXJSZKAR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=C(N=CC(C)=C2)[S](C)(=O)=O)C(Cl)=CC=C1
C19H16Cl2N6O4S2
null
null
1-[3-chloro-2-({[5-chloro-4-(2-methanesulfonyl-5-methylpyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C62H38N4S/c1-4-17-40(18-5-1)52-37-53(64-62(63-52)41-19-6-2-7-20-41)43-22-16-21-42(35-43)39-31-33-45(34-32-39)66-55-30-15-13-28-49(55)58-47-26-10-11-27-48(47)59-51-36-50-46-25-12-14-29-54(46)65(44-23-8-3-9-24-44)56(50)38-57(51)67-61(59)60(58)66/h1-38H
AJSNJMYPJDDRDJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC(=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=C6C9=C(C1=CC=CC=C18)C1=C(S9)C=C2C(=C1)C1=CC=CC=C1N2C1=CC=CC=C1
C62H38N4S
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC(=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=C6C9=C(C1=CC=CC=C18)C1=C(S9)C=C2C(=C1)C1=CC=CC=C1N2C1=CC=CC=C1
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-27-phenyl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene
3-[3'-(2,6-diphenylpyrimidin-4-yl)-[1,1'-biphenyl]-4-yl]-27-phenyl-31-thia-3,27-diazaoctacyclo[15.14.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁸,³⁰.0²⁰,²⁸.0²¹,²⁶]hentriaconta-1,4,6,8,10,12,14,16,18,20(28),21,23,25,29-tetradecaene
null
null
null
InChI=1S/C17H14ClF3/c1-11-15(12-5-3-2-4-6-12)16(11,18)13-7-9-14(10-8-13)17(19,20)21/h2-11,15H,1H3/t11-,15+,16+/m0/s1
AJSPEZZOKRCHHR-AXBRQKDCSA-N
C[C@H]1[C@H](C2=CC=CC=C2)[C@]1(Cl)C1=CC=C(C=C1)C(F)(F)F
C17H14ClF3
CC1C(C2=CC=CC=C2)C1(Cl)C1=CC=C(C=C1)C(F)(F)F
null
1-[(1S,2S,3R)-1-chloro-2-methyl-3-phenylcyclopropyl]-4-(trifluoromethyl)benzene
null
null
null
InChI=1S/C24H21Cl2F3N6O2/c1-12-22(29)23(30-34(12)10-21(27)28)15-8-18(26)20(9-17(15)25)37-11-16-14(13-6-7-13)4-3-5-19(16)35-24(36)33(2)31-32-35/h3-5,8-9,13,21H,6-7,10-11H2,1-2H3
AJSZFCCOORYQKG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NN(CC(F)F)C(C)=C3F)C(Cl)=C2)C(=CC=C1)C1CC1
C24H21Cl2F3N6O2
null
null
1-[3-cyclopropyl-2-({2,5-dichloro-4-[1-(2,2-difluoroethyl)-4-fluoro-5-methyl-1H-pyrazol-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H30N2O4/c1-4-10-22(11-14-27-15-12-22)21(26)23-16-17(3)24-20(25)18-8-6-7-9-19(18)28-13-5-2/h4-9,17H,1-2,10-16H2,3H3,(H,23,26)(H,24,25)/t17-/m0/s1
AJTLCQURHOPMEK-KRWDZBQOSA-N
C[C@@H](CNC(=O)C1(CC=C)CCOCC1)NC(=O)C1=C(OCC=C)C=CC=C1
C22H30N2O4
null
null
N-[(2S)-1-{[4-(prop-2-en-1-yl)oxan-4-yl]formamido}propan-2-yl]-2-(prop-2-en-1-yloxy)benzamide
null
null
null
InChI=1S/C32H22ClFN8O2.C2HF3O2/c33-26-5-2-6-28(29(26)34)42-17-27(39-40-42)32(44)41-12-10-24-23(21-15-36-18-37-16-21)3-1-4-25(24)30(41)31(43)38-22-8-7-20-14-35-11-9-19(20)13-22;3-2(4,5)1(6)7/h1-9,11,13-18,30H,10,12H2,(H,38,43);(H,6,7)
AJTMRLKVQMZOQK-UHFFFAOYSA-N
OC(=O)C(F)(F)F.FC1=C(C=CC=C1Cl)N1C=C(N=N1)C(=O)N1CCC2=C(C=CC=C2C1C(=O)NC1=CC2=C(C=C1)C=NC=C2)C1=CN=CN=C1
C34H23ClF4N8O4
OC(=O)C(F)(F)F.FC1=C(C=CC=C1Cl)N1C=C(N=N1)C(=O)N1CCC2=C(C=CC=C2C1C(=O)NC1=CC2=C(C=C1)C=NC=C2)C1=CN=CN=C1
null
2-[1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl]-N-(isoquinolin-6-yl)-5-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C18H15F6N5OS/c1-8(2)10-4-25-5-11(16-28-9(3)29-30-16)14(10)15(17(19,20)21)12-6-27-13(7-26-12)31-18(22,23)24/h4-8,15H,1-3H3
AJTYTQLRXJWUFH-UHFFFAOYSA-N
CC(C)C1=C(C(C2=NC=C(SC(F)(F)F)N=C2)C(F)(F)F)C(=CN=C1)C1=NC(C)=NO1
C18H15F6N5OS
CC(C)C1=C(C(C2=NC=C(SC(F)(F)F)N=C2)C(F)(F)F)C(=CN=C1)C1=NC(C)=NO1
null
2-{2,2,2-trifluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(propan-2-yl)pyridin-4-yl]ethyl}-5-[(trifluoromethyl)sulfanyl]pyrazine
null
null
null
InChI=1S/C30H34O7/c1-17-19-11-12-21-28-15-7-14-27(2,3)23(28)25(33)30(34,36-16-28)29(21,24(17)32)26(19)37-22(31)13-10-18-8-5-6-9-20(18)35-4/h5-10,13,15,19,21,23,25-26,33-34H,1,11-12,14,16H2,2-4H3/b13-10+/t19-,21-,23?,25-,26+,28+,29-,30-/m0/s1
AJTYUKWWEQOOGX-RYYNNWLFSA-N
[H][C@@]12CC[C@]3([H])[C@@]([C@@H]1OC(=O)\C=C\C1=C(OC)C=CC=C1)(C(=O)C2=C)[C@@]1(O)OC[C@]32C=CCC(C)(C)C2([H])[C@@H]1O
C30H34O7
null
null
(1R,2S,5S,8R,9R,10S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadec-14-en-18-yl (2E)-3-(2-methoxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C26H30F3N5/c27-26(28,29)20-8-6-7-19(17-20)18-33-13-15-34(16-14-33)25-23-12-5-4-11-22(23)24(31-32-25)30-21-9-2-1-3-10-21/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,30,31)
AJUFXFKBELFCBG-UHFFFAOYSA-N
C1CCC(CC1)NC2=NN=C(C3=CC=CC=C32)N4CCN(CC4)CC5=CC(=CC=C5)C(F)(F)F
C26H30F3N5
C1CCC(CC1)NC2=NN=C(C3=CC=CC=C32)N4CCN(CC4)CC5=CC(=CC=C5)C(F)(F)F
N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
N-cyclohexyl-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)phthalazin-1-amine
null
null
null
InChI=1S/C16H13BrF3N5O/c1-9(2)10-3-13(14(21-4-10)25-8-12(17)7-24-25)26-15-22-5-11(6-23-15)16(18,19)20/h3-9H,1-2H3
AJULSPOEWSNDTM-UHFFFAOYSA-N
CC(C)C1=CC(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)N1C=C(Br)C=N1
C16H13BrF3N5O
null
null
2-{[2-(4-bromo-1H-pyrazol-1-yl)-5-(propan-2-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C8H18O2/c1-4-6-7-8(3,5-2)10-9/h9H,4-7H2,1-3H3
AJUOCWYHEUCNHN-UHFFFAOYSA-N
CCCCC(C)(CC)OO
C8H18O2
CCCCC(C)(CC)OO
3-hydroperoxy-3-methylheptane
3-methylheptane-3-peroxol
{"alternativeParents":["CHEMONTID:0002676","CHEMONTID:0004582","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001308","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Hydroperoxide","Alkyl hydroperoxide","Peroxol","Hydrocarbon derivative","Organoo...
{"be":1,"gb":1,"nl":1}
null
InChI=1S/C22H22N2O/c1-16-8-12-18(13-9-16)22(19-14-10-17(2)11-15-19)24-23-20-6-4-5-7-21(20)25-3/h4-15,23H,1-3H3
AJURSDATEQRSOJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=NNC2=CC=CC=C2OC)C3=CC=C(C=C3)C
C22H22N2O
CC1=CC=C(C=C1)C(=NNC2=CC=CC=C2OC)C3=CC=C(C=C3)C
N-[bis(4-methylphenyl)methylideneamino]-2-methoxyaniline
1-[bis(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)hydrazine
null
null
null
InChI=1S/C21H20ClFN6O3S/c1-4-33-20-15(17(8-6-16(20)23)29-21(30)27(2)25-26-29)12-32-14-10-24-28(11-14)18-7-5-13(22)9-19(18)31-3/h5-11H,4,12H2,1-3H3
AJURSSDDZWUOPT-UHFFFAOYSA-N
CCSC1=C(F)C=CC(N2N=NN(C)C2=O)=C1COC1=CN(N=C1)C1=C(OC)C=C(Cl)C=C1
C21H20ClFN6O3S
null
null
1-[2-({[1-(4-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]oxy}methyl)-3-(ethylsulfanyl)-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H14Cl3N3O/c1-4-7(2)8(3)5-9-11(10-6-21-20-13(10)16)14(17)19-18-12(9)15/h4,6-8H,1,5H2,2-3H3
AJUSGDIQLXOUHJ-UHFFFAOYSA-N
CC(CC1=C(Cl)N=NC(Cl)=C1C1=CON=C1Cl)C(C)C=C
C14H14Cl3N3O
null
null
3,6-dichloro-4-(3-chloro-1,2-oxazol-4-yl)-5-(2,3-dimethylpent-4-en-1-yl)pyridazine
null
null
null
InChI=1S/C29H31Cl2N3O9S2/c1-4-44(37,38)25-21(30)12-10-19(23(25)41-14-17-6-7-17)27(35)34(29-33-32-16(3)43-29)28(36)20-11-13-22(31)26(45(39,40)5-2)24(20)42-15-18-8-9-18/h10-13,17-18H,4-9,14-15H2,1-3H3
AJUSNXZTWKWCGV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(Cl)C=CC(C(=O)N(C(=O)C2=C(OCC3CC3)C(=C(Cl)C=C2)[S](=O)(=O)CC)C2=NN=C(C)O2)=C1OCC1CC1
C29H31Cl2N3O9S2
null
null
4-chloro-N-[4-chloro-2-(cyclopropylmethoxy)-3-(ethanesulfonyl)benzoyl]-2-(cyclopropylmethoxy)-3-(ethanesulfonyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
null
null
null
InChI=1S/C8H17NO/c1-6(2)7-9-8(3,4)5-10-7/h6-7,9H,5H2,1-4H3
AJUVIDCYJNFQEF-UHFFFAOYSA-N
CC(C)C1NC(C)(C)CO1
C8H17NO
CC(C)C1NC(CO1)(C)C
4,4-dimethyl-2-propan-2-yl-1,3-oxazolidine
4,4-dimethyl-2-(propan-2-yl)-1,3-oxazolidine
{"alternativeparents":["CHEMONTID:0001088","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0002491","directparent":"CHEMONTID:0000108","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromo...
null
null
InChI=1S/C15H5Cl2F5IN3/c16-14-13(11-7(20)1-6(19)4-10(11)23)26(15(17)24-14)25-12-8(21)2-5(18)3-9(12)22/h1-4,25H
AJUVYAXSVBHNGD-UHFFFAOYSA-N
FC1=CC(F)=C(NN2C(Cl)=NC(Cl)=C2C2=C(F)C=C(F)C=C2I)C(F)=C1
C15H5Cl2F5IN3
null
null
2,4-dichloro-5-(2,4-difluoro-6-iodophenyl)-N-(2,4,6-trifluorophenyl)-1H-imidazol-1-amine
null
null
null
InChI=1S/C28H31F4N5O6/c1-36(23(38)19(7-14-3-4-14)34-26(41)28(30,31)32)20(8-15-5-6-15)24(39)37-13-27(11-16(37)12-33)25(40)35-22-18(29)9-17(42-2)10-21(22)43-27/h9-10,14-16,19-20H,3-8,11,13H2,1-2H3,(H,34,41)(H,35,40)/t16-,19-,20-,27+/m0/s1
AJUYBQBVSGNDFJ-FJDGBUPBSA-N
COC1=CC(F)=C2NC(=O)[C@]3(C[C@@H](C#N)N(C3)C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](CC3CC3)NC(=O)C(F)(F)F)OC2=C1
C28H31F4N5O6
null
null
(2S)-N-[(2S)-1-[(2R,5'S)-5'-cyano-5-fluoro-7-methoxy-3-oxo-3,4-dihydrospiro[1,4-benzoxazine-2,3'-pyrrolidin]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-(2,2,2-trifluoroacetamido)propanamide
null
null
null
InChI=1S/C31H19F10N5O4/c1-45-30(47)46(44-43-45)20-8-5-9-22(50-31(39,40)41)18(20)13-48-21-11-10-16(12-17(21)29(37)38)28(15-6-3-2-4-7-15)42-49-14-19-23(32)25(34)27(36)26(35)24(19)33/h2-12,29H,13-14H2,1H3
AJVCDSQAJCIELB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=C(F)C(F)=C(F)C(F)=C2F)C2=CC=CC=C2)C(F)F)C(OC(F)(F)F)=CC=C1
C31H19F10N5O4
null
null
1-(2-{[2-(difluoromethyl)-4-({[(2,3,4,5,6-pentafluorophenyl)methoxy]imino}(phenyl)methyl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18F6NP/c1-3-25(4-2)26(15-11-7-5-9-13(15)17(19,20)21)16-12-8-6-10-14(16)18(22,23)24/h5-12H,3-4H2,1-2H3
AJVSCXZROJQJGW-UHFFFAOYSA-N
CCN(CC)P(C1=CC=CC=C1C(F)(F)F)C2=CC=CC=C2C(F)(F)F
C18H18F6NP
CCN(CC)P(C1=CC=CC=C1C(F)(F)F)C2=CC=CC=C2C(F)(F)F
N-bis[2-(trifluoromethyl)phenyl]phosphanyl-N-ethylethanamine
{bis[2-(trifluoromethyl)phenyl]phosphanyl}diethylamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","Organic nitrogen compound","Hydrocarbon derivative","Organophosphorus compound","Organonitrogen compound","Organofluoride","Organoh...
{"us":2}
null
InChI=1S/C29H30N4O3/c1-27(2)14-6-16-33(27)18-22-24(20-7-4-3-5-8-20)29(21-11-9-19(17-30)10-12-21)28(35,26(22)34)25-23(36-29)13-15-31-32-25/h3-5,7-13,15,22,24,26,34-35H,6,14,16,18H2,1-2H3/t22-,24-,26-,28+,29+/m1/s1
AJVSNDGOPQTTQG-JPYNVMICSA-N
CC1(C)CCCN1C[C@H]1[C@@H](O)[C@@]2(O)C3=NN=CC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C29H30N4O3
null
null
4-[(2S,3R,4S,5S,6R)-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-11,12-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C24H25F3N6O4S2/c1-3-36-24(35)37-19-15(5-4-6-16(19)25)21(34)28-23-29-22(39-31-23)14-7-9-32(10-8-14)18(38)12-33-13(2)11-17(30-33)20(26)27/h4-6,11,14,20H,3,7-10,12H2,1-2H3,(H,28,31,34)
AJVVUADNBRPTOJ-UHFFFAOYSA-N
CCOC(=O)OC1=C(C=CC=C1F)C(=O)NC1=NSC(=N1)C1CCN(CC1)C(=S)CN1N=C(C=C1C)C(F)F
C24H25F3N6O4S2
null
null
2-{[5-(1-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]ethanethioyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]carbamoyl}-6-fluorophenyl ethyl carbonate
null
null
null
InChI=1S/C16H22N4O/c1-5-13(3)7-8-21-16-14(10-17)9-15(11-18-16)19-12-20(4)6-2/h7,9,11-12H,5-6,8H2,1-4H3
AJVWGNFIXJURDW-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C#N)=C(OCC=C(C)CC)N=C1
C16H22N4O
null
null
N'-{5-cyano-6-[(3-methylpent-2-en-1-yl)oxy]pyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C21H23F2N3O5/c1-5-16(27)25(14-9-7-8-13(10-14)19(22)23)20(29)18-15(31-17(28)6-2)11-24-26(12(3)4)21(18)30/h7-12,19H,5-6H2,1-4H3
AJVXHHNGEGRSJI-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C(=O)CC)C2=CC(=CC=C2)C(F)F)C(=O)N(N=C1)C(C)C
C21H23F2N3O5
null
null
5-({N-[3-(difluoromethyl)phenyl]propanamido}carbonyl)-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C25H31NO7/c27-22(28)18-9-10-20-19(21(18)23(29)30)13-17(15-32-25(20)11-5-2-6-12-25)33-24(31)26-14-16-7-3-1-4-8-16/h1,3-4,7-8,10,17-19,21H,2,5-6,9,11-15H2,(H,26,31)(H,27,28)(H,29,30)/t17-,18+,19-,21+/m0/s1
AJWAVSXUOVVMKB-YOUFYPILSA-N
[H][C@]12C[C@@H](COC3(CCCCC3)C1=CC[C@H]([C@H]2C(O)=O)C(O)=O)OC(=O)NCC1=CC=CC=C1
C25H31NO7
null
null
(4S,5aR,6S,7R)-4-[(benzylcarbamoyl)oxy]-4,5,5a,6,7,8-hexahydro-3H-spiro[2-benzoxepine-1,1'-cyclohexane]-6,7-dicarboxylic acid
null
null
null
InChI=1S/C27H31NO10/c1-12(29)35-18-11-15-19(25(37-14(3)31)24(18)36-13(2)30)21-20-16(9-8-10-17(20)34-7)28(22(21)23(15)32)26(33)38-27(4,5)6/h8-10,15,18-19,24-25H,11H2,1-7H3/t15-,18+,19+,24-,25+/m0/s1
AJWGEIPPSMECHG-ZMVACAQGSA-N
[H][C@]12C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])C1=C(N(C(=O)OC(C)(C)C)C3=CC=CC(OC)=C13)C2=O
C27H31NO10
[H]C12CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1([H])C1=C(N(C(=O)OC(C)(C)C)C3=CC=CC(OC)=C13)C2=O
null
tert-butyl (6aS,8R,9S,10R,10aR)-8,9,10-tris(acetyloxy)-1-methoxy-6-oxo-5H,6H,6aH,7H,8H,9H,10H,10aH-indeno[2,1-b]indole-5-carboxylate
null
null
null
InChI=1S/C7H17N2/c1-7-5-9(3,4)6-8(7)2/h7H,5-6H2,1-4H3/q+1/p+1/t7-/m0/s1
AJWIMNZIGDVZPD-ZETCQYMHSA-O
[H+].C[C@H]1C[N+](C)(C)CN1C
C7H18N2
null
null
hydrogen (4S)-1,1,3,4-tetramethylimidazolidin-1-ium
null
null
null
InChI=1S/C15H9Br2F2N3/c1-22-14(11-3-2-9(18)5-12(11)16)13(15(17)21-22)8-4-10(19)7-20-6-8/h2-7H,1H3
AJWJVGCGKPFVID-UHFFFAOYSA-N
CN1N=C(Br)C(=C1C1=C(Br)C=C(F)C=C1)C1=CN=CC(F)=C1
C15H9Br2F2N3
null
null
3-[3-bromo-5-(2-bromo-4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-5-fluoropyridine
null
null
null
InChI=1S/C20H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-23-16-18-19(17(22)15-21)25-20(2,3)24-18/h17-19,21-22H,4-16H2,1-3H3/t17-,18+,19+/m0/s1
AJWLFARZYWRSPF-IPMKNSEASA-N
[H][C@@]1(OC(C)(C)O[C@@H]1COCCCCCCCCCCCC)[C@@H](O)CO
C20H40O5
[H]C1(OC(C)(C)OC1COCCCCCCCCCCCC)C(O)CO
null
(1S)-1-[(4R,5R)-5-[(dodecyloxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
null
null
null
InChI=1S/C18H16Cl2F4N4/c1-2-3-12(9-6-8-4-5-11(19)14(21)10(8)7-9)26-17-27-15(20)13(16(25)28-17)18(22,23)24/h4-5,7,12H,2-3,6H2,1H3,(H3,25,26,27,28)
AJWPHWZYNDMQJT-UHFFFAOYSA-N
CCCC(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CC2=C(F)C(Cl)=CC=C2C1
C18H16Cl2F4N4
null
null
6-chloro-N2-[1-(5-chloro-4-fluoro-1H-inden-2-yl)butyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/6C14H12NO2.4Fe/c6*16-10-12-6-1-3-7-13(12)15-9-11-5-2-4-8-14(11)17;;;;/h6*1-9,17H,10H2;;;;/q6*-1;4*+3/p-6
AJWRXRFBDKKUAX-UHFFFAOYSA-H
C1[O-]2[Fe+3]3456[O-]C7=CC=CC=C7C=[N]3C3=CC=CC=C13.C([O-]4[Fe+3]2123[O-]C4=CC=CC=C4C=[N]1C1=CC=CC=C1C[O-]2[Fe+3]1247[O-]C8=CC=CC=C8C=[N]1C1=CC=CC=C1C[O-]32)C1=CC=CC=C1[N]5=CC1=CC=CC=C1[O-]6.C1[O-]4[Fe+3]2345[O-]C6=CC=CC=C6C=[N]2C2=CC=CC=C12.C([O-]73)C1=CC=CC=C1[N]4=CC1=CC=CC=C1[O-]5
C84H66Fe4N6O12
null
null
null
null
null
null
InChI=1S/C29H31N2.2C15H17N2.Ir/c1-17(2)19-15-22-20-9-5-6-10-21(20)27-30-24(18(3)4)26-29-13-7-11-28(29,12-8-14-29)23(16-19)25(22)31(26)27;2*1-14(2)11-7-5-6-8-12(11)17-13(9-10-16-17)15(14,3)4;/h5-6,9,15-18H,7-8,11-14H2,1-4H3;2*5-7,9-10H,1-4H3;/q3*-1;+3
AJWULWZDTUPBDV-UHFFFAOYSA-N
CC(C)C1=C2N3C4=[N]1[Ir+3]15([C-]6=CC=CC7=C6N6C(=CC=[N]16)C(C)(C)C7(C)C)([C-]1=CC=CC6=C1N1C(=CC=[N]51)C(C)(C)C6(C)C)[C-]1=CC=CC(=C41)C1=CC(=CC(=C31)C13CCCC21CCC3)C(C)C
C59H65IrN6
null
null
null
null
null
null
InChI=1S/C23H28N6O2/c1-14-8-9-15(2)18(11-14)13-29-21-19(26-27-29)22(30)25-20(24-21)17-7-4-10-28(12-17)23(31)16-5-3-6-16/h8-9,11,16-17,27H,3-7,10,12-13H2,1-2H3
AJWWRTUODMAUPV-UHFFFAOYSA-N
CC1=CC(CN2NN=C3C2=NC(=NC3=O)C2CCCN(C2)C(=O)C2CCC2)=C(C)C=C1
C23H28N6O2
CC1=CC(=C(C=C1)C)CN2C3=NC(=NC(=O)C3=NN2)C4CCCN(C4)C(=O)C5CCC5
5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-2H-triazolo[4,5-d]pyrimidin-7-one
5-(1-cyclobutanecarbonylpiperidin-3-yl)-3-[(2,5-dimethylphenyl)methyl]-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
{"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0004211","CHEMONTID:0000291","CHEMONTID:0003890","CHEMONTID:0000099","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001443","...
null
null
InChI=1S/C27H24N4O4.Na/c1-17(18-5-3-2-4-6-18)35-26(34)28-24-23(29-31-30-24)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27(15-16-27)25(32)33;/h2-14,17H,15-16H2,1H3,(H,32,33)(H2,28,29,30,31,34);/t17-;/m1./s1
AJWYKXKBNZEYJW-UNTBIKODSA-N
[Na].C[C@@H](OC(=O)NC1=NNN=C1C1=CC=C(C=C1)C1=CC=C(C=C1)C1(CC1)C(O)=O)C1=CC=CC=C1
C27H24N4NaO4
[Na].CC(OC(=O)NC1=NNN=C1C1=CC=C(C=C1)C1=CC=C(C=C1)C1(CC1)C(O)=O)C1=CC=CC=C1
null
1-{4'-[5-({[(1R)-1-phenylethoxy]carbonyl}amino)-2H-1,2,3-triazol-4-yl]-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid sodium
null
null
null
InChI=1S/C36H54N4O8/c1-35(2,3)47-33(45)39-29(23-25-13-17-27(41)18-14-25)31(43)37-21-11-9-7-8-10-12-22-38-32(44)30(40-34(46)48-36(4,5)6)24-26-15-19-28(42)20-16-26/h13-20,29-30,41-42H,7-12,21-24H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t29-,30-/m0/s1
AJXARIRISGPKHX-KYJUHHDHSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCCCCCCNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OC(C)(C)C
C36H54N4O8
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCCCCCCCCNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[8-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octylamino]-1-oxopropan-2-yl]carbamate
tert-butyl N-[(1S)-1-({8-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido]octyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamate
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0004646","CHEMONTID:0000331","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004319","intermediateNodes":["CHEMONTID:0000347",...
{"ep":1,"us":2}
null
InChI=1S/C27H30ClF6NS2/c1-4-6-9-18(3)23(8-5-2)37-25(35-21-11-7-10-19(16-21)26(29,30)31)14-15-36-24-13-12-20(17-22(24)28)27(32,33)34/h7,10-18,23H,4-6,8-9H2,1-3H3/b15-14+,35-25?
AJXCQOYDTKICSF-IUMMRDCQSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=C(Cl)C=C(C=C1)C(F)(F)F)=NC1=CC(=CC=C1)C(F)(F)F
C27H30ClF6NS2
null
null
(2E)-3-{[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(5-methylnonan-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C59H91N15O17/c1-9-30(6)46(55(86)68-39(23-33-14-16-35(77)17-15-33)57(88)73-20-10-12-41(73)52(83)69-45(29(4)5)54(85)72-48(32(8)76)59(90)91)70-50(81)37(18-19-43(61)78)65-51(82)38(24-34-26-63-27-64-34)66-56(87)47(31(7)75)71-53(84)42-13-11-21-74(42)58(89)40(25-44(62)79)67-49(80)36(60)22-28(2)3/h14-17,26-32,36-42,45...
AJXGJTRHURDBHP-RSJLKQSTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C59H91N15O17
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CC(C)C)C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(O)=O
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]form...
null
null
null
InChI=1S/C13H19NO7/c1-2-17-11(16)9-10(15)13(21-14-9)4-3-12(5-6-20-13)18-7-8-19-12/h10,15H,2-8H2,1H3/t10-,13-/m1/s1
AJXKUNYXGWKUCY-RLQDDWLSSA-N
CCOC(=O)C1=NO[C@]2(CCC3(CCO2)OCCO3)[C@@H]1O
C13H19NO7
null
null
ethyl (4R,5R)-4-hydroxy-1,9,12,15-tetraoxa-2-azadispiro[4.2.4⁸.3⁵]pentadec-2-ene-3-carboxylate
null
null
null
InChI=1S/C25H24ClFN4O4/c1-4-33-23-12-21(35-24(23)27)17-11-19(26)22(10-14(17)2)34-13-18-16(15-8-9-15)6-5-7-20(18)31-25(32)30(3)28-29-31/h5-7,10-12,15H,4,8-9,13H2,1-3H3
AJXTYGPKUYYMJG-UHFFFAOYSA-N
CCOC1=C(F)OC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1C
C25H24ClFN4O4
null
null
1-(2-{[2-chloro-4-(4-ethoxy-5-fluorofuran-2-yl)-5-methylphenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H88N14O15/c1-8-28(4)40(56)51(80)67-23-13-18-37(67)48(77)62-35(25-27(2)3)45(74)64-42(30(6)70)50(79)65-41(29(5)69)49(78)63-36(26-32-15-10-9-11-16-32)46(75)66-43(31(7)71)52(81)68-24-14-19-38(68)47(76)60-33(17-12-22-59-54(57)58)44(73)61-34(53(82)83)20-21-39(55)72/h9-11,15-16,27-31,33-38,40-43,69-71H,8,12-14,17-...
AJXXZOQXIUIIMB-XKBFAGBASA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C54H88N14O15
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-carbamoylbutano...
null
null
null
InChI=1S/C11H22O2/c1-5-12-10-8-6-7-9(13-10)11(2,3)4/h9-10H,5-8H2,1-4H3
AJYAVOCWNHFMKB-UHFFFAOYSA-N
CCOC1CCCC(O1)C(C)(C)C
C11H22O2
null
null
2-tert-butyl-6-ethoxyoxane
null
null
null
InChI=1S/C30H33NO4/c1-4-6-10-21-35-27-18-13-23(22-28(27)33-3)19-20-31-30(32)29(34-5-2)26-16-14-25(15-17-26)24-11-8-7-9-12-24/h7-9,11-18,22,29H,4-5,19-21H2,1-3H3,(H,31,32)
AJYGAWYIWLMQCR-UHFFFAOYSA-N
CCOC(C(=O)NCCC1=CC(OC)=C(OCC#CCC)C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C30H33NO4
CCOC(C(=O)NCCC1=CC(OC)=C(OCC#CCC)C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
2-{[1,1'-biphenyl]-4-yl}-2-ethoxy-N-{2-[3-methoxy-4-(pent-2-yn-1-yloxy)phenyl]ethyl}acetamide
null
null
null
InChI=1S/C29H38N4O4/c1-19-6-5-7-20(2)24(19)17-21-9-10-23-18-29(12-11-22(23)16-21)13-15-33(27(29)35)25(26(34)32-37)8-3-4-14-31-28(30)36/h5-7,9-10,16,25,37H,3-4,8,11-15,17-18H2,1-2H3,(H,32,34)(H3,30,31,36)/t25-,29?/m1/s1
AJYHBNNRUPNJPW-MIJJZIGMSA-N
CC1=CC=CC(C)=C1CC1=CC=C2CC3(CCN([C@H](CCCCNC(N)=O)C(=O)NO)C3=O)CCC2=C1
C29H38N4O4
null
null
(2R)-6-(carbamoylamino)-2-{6-[(2,6-dimethylphenyl)methyl]-2'-oxo-3,4-dihydro-1H-spiro[naphthalene-2,3'-pyrrolidin]-1'-yl}-N-hydroxyhexanamide
null
null
null
InChI=1S/C23H24N2O2/c1-22(2,3)27-18-8-6-7-17(15-18)23(11-14-26-23)20-10-13-24-16-19(20)21-9-4-5-12-25-21/h4-10,12-13,15-16H,11,14H2,1-3H3
AJYLNGTWUYVAAH-UHFFFAOYSA-N
CC(C)(C)OC1=CC=CC(=C1)C1(CCO1)C1=CC=NC=C1C1=CC=CC=N1
C23H24N2O2
null
null
4'-{2-[3-(tert-butoxy)phenyl]oxetan-2-yl}-2,3'-bipyridine
null
null
null
InChI=1S/C21H20ClFN2O2/c1-13-6-15(11-25-10-13)19(9-24)17(8-21(26)27-12-14-2-3-14)18-7-16(23)4-5-20(18)22/h4-7,10-11,14,17,19H,2-3,8,12H2,1H3/t17-,19+/m1/s1
AJYMTGSHRZNPMA-ZSFWTHPBSA-N
CC1=CC(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1CC1)C1=C(Cl)C=CC(F)=C1
C21H20ClFN2O2
null
null
cyclopropylmethyl (3S,4R)-3-(2-chloro-5-fluorophenyl)-4-cyano-4-(5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C27H30N4O6S/c1-19-18-30(27(33)37-23-11-16-36-17-12-23)14-15-31(19)26(32)21-7-9-22(10-8-21)29-38(34,35)24-6-2-4-20-5-3-13-28-25(20)24/h2-10,13,19,23,29H,11-12,14-18H2,1H3/t19-/m1/s1
AJYNRMBUYMMXCD-LJQANCHMSA-N
C[C@@H]1CN(CCN1C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)OC5CCOCC5
C27H30N4O6S
CC1CN(CCN1C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)OC5CCOCC5
oxan-4-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
oxan-4-yl (3R)-3-methyl-4-[4-(quinoline-8-sulfonamido)benzoyl]piperazine-1-carboxylate
null
{"wo":2,"ca":1,"us":4}
null
InChI=1S/C19H17F3N2O/c20-19(21,22)18(9-10-18)14-4-6-15(7-5-14)25-16-8-3-13(11-24-16)17(23)12-1-2-12/h3-8,11-12,23H,1-2,9-10H2
AJYNUQQGTWBYGD-UHFFFAOYSA-N
FC(F)(F)C1(CC1)C1=CC=C(OC2=CC=C(C=N2)C(=N)C2CC2)C=C1
C19H17F3N2O
null
null
5-cyclopropanecarboximidoyl-2-{4-[1-(trifluoromethyl)cyclopropyl]phenoxy}pyridine
null
null
null
InChI=1S/C19H12BrF6NO2/c20-9-12(6-11-2-1-3-14(7-11)28-10-18(21,22)23)17-27-15-8-13(19(24,25)26)4-5-16(15)29-17/h1-8H,9-10H2/b12-6+
AJYQDSSPPGDYNQ-WUXMJOGZSA-N
FC(F)(F)COC1=CC=CC(\C=C(/CBr)C2=NC3=CC(=CC=C3O2)C(F)(F)F)=C1
C19H12BrF6NO2
null
null
2-[(1Z)-3-bromo-1-[3-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole
null
null
null
InChI=1S/C27H32ClF3N6O4/c1-3-5-19(8-10-33-26(39)40-15-17(2)38)34-24-13-18(12-23(28)37-24)22-9-11-32-25(36-22)35-20-6-4-7-21(14-20)41-16-27(29,30)31/h4,6-7,9,11-14,17,19,38H,3,5,8,10,15-16H2,1-2H3,(H,33,39)(H,34,37)(H,32,35,36)
AJYQKQJHGBEBHV-UHFFFAOYSA-N
CCCC(CCNC(=O)OCC(C)O)NC1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C27H32ClF3N6O4
CCCC(CCNC(=O)OCC(C)O)NC1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
null
2-hydroxypropyl N-(3-{[6-chloro-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}hexyl)carbamate
null
null
null
InChI=1S/C16H12Br2F5N3O2/c1-28-12-3-2-8(4-9(12)5-15(19,20)16(21,22)23)14(27)26-25-13-10(17)6-24-7-11(13)18/h2-4,6-7H,5H2,1H3,(H,24,25)(H,26,27)
AJYRHEMAKNMFIC-UHFFFAOYSA-N
COC1=C(CC(F)(F)C(F)(F)F)C=C(C=C1)C(=O)NNC1=C(Br)C=NC=C1Br
C16H12Br2F5N3O2
null
null
N'-(3,5-dibromopyridin-4-yl)-4-methoxy-3-(2,2,3,3,3-pentafluoropropyl)benzohydrazide
null
null
null
InChI=1S/C37H34F6N2O3/c1-34(2,15-17-36(38,39)40)44-19-13-23(25-9-5-7-11-29(25)44)21-27-31(46)28(33(48)32(27)47)22-24-14-20-45(30-12-8-6-10-26(24)30)35(3,4)16-18-37(41,42)43/h5-14,19-22H,15-18H2,1-4H3
AJYTYEFIIHONNW-UHFFFAOYSA-N
CC(C)(CCC(F)(F)F)N1C=CC(=CC2=C([O-])C(=CC3=CC=[N+](C4=C3C=CC=C4)C(C)(C)CCC(F)(F)F)C(=O)C2=O)C2=CC=CC=C12
C37H34F6N2O3
CC(C)(CCC(F)(F)F)N1C=CC(=CC2=C([O-])C(=CC3=CC=[N+](C4=C3C=CC=C4)C(C)(C)CCC(F)(F)F)C(=O)C2=O)C2=CC=CC=C12
null
4-[(2-oxido-4,5-dioxo-3-{[1-(5,5,5-trifluoro-2-methylpentan-2-yl)-1,4-dihydroquinolin-4-ylidene]methyl}cyclopent-2-en-1-ylidene)methyl]-1-(5,5,5-trifluoro-2-methylpentan-2-yl)quinolin-1-ium
null
null
null
InChI=1S/C17H17FN4OS/c18-13-6-4-12(5-7-13)8-10-19-11-14-16(23)22-17(24-14)21-15-3-1-2-9-20-15/h1-7,9,14,19H,8,10-11H2,(H,20,21,22,23)
AJYUPYYJUNHXEG-UHFFFAOYSA-N
C1=CC=NC(=C1)N=C2NC(=O)C(S2)CNCCC3=CC=C(C=C3)F
C17H17FN4OS
C1=CC=NC(=C1)N=C2NC(=O)C(S2)CNCCC3=CC=C(C=C3)F
5-[[2-(4-fluorophenyl)ethylamino]methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
5-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-[(pyridin-2-yl)amino]-4,5-dihydro-1,3-thiazol-4-one
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0000229","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0003091","CHEMONTID:0001232","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0001831","CHEMONTID:000394...
{"cn":1,"us":2,"wo":2}
null
InChI=1S/C25H17ClF2N2O2/c26-20-8-5-18(6-9-20)25(31)32-12-11-21(17-3-1-16(14-29)2-4-17)22(15-30)19-7-10-23(27)24(28)13-19/h1-10,13,21-22H,11-12H2/t21-,22-/m0/s1
AJYUYHVWSDQHDU-VXKWHMMOSA-N
FC1=C(F)C=C(C=C1)[C@H](C#N)[C@@H](CCOC(=O)C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C#N
C25H17ClF2N2O2
null
null
(3R,4R)-4-cyano-3-(4-cyanophenyl)-4-(3,4-difluorophenyl)butyl 4-chlorobenzoate
null
null
null
InChI=1S/C19H16Cl2N6O.C8H6Cl2O3/c20-14-6-4-12(5-7-14)9-16(28)24-18-13(10-22)11-23-27(18)19-17(21)15-3-1-2-8-26(15)25-19;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-7,11H,1-3,8-9H2,(H,24,28);1-3H,4H2,(H,11,12)
AJYUZGVTBKLNCA-UHFFFAOYSA-N
OC(=O)COC1=C(Cl)C=C(Cl)C=C1.ClC1=C2CCCCN2N=C1N1N=CC(C#N)=C1NC(=O)CC1=CC=C(Cl)C=C1
C27H22Cl4N6O4
null
null
2-(2,4-dichlorophenoxy)acetic acid; N-(1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-4-cyano-1H-pyrazol-5-yl)-2-(4-chlorophenyl)acetamide
null
null
null
InChI=1S/C20H22ClN5O7S2/c1-4-25(11-14-10-23-19(21)35-14)15(12-26(30)31)24(3)20(29)33-18(17(28)22-2)32-16(27)8-7-13-6-5-9-34-13/h5-10,12,18H,4,11H2,1-3H3,(H,22,28)/b8-7?,15-12-
AJYWZGLKHDODHS-ATIHMXRUSA-N
CCN(CC1=CN=C(Cl)S1)C(=C/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C=CC1=CC=CS1)C(=O)NC
C20H22ClN5O7S2
null
null
({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)(methylcarbamoyl)methyl 3-(thiophen-2-yl)prop-2-enoate
null
null
null
InChI=1S/C15H11N5O3/c21-15(18-11-4-2-1-3-5-11)13-6-7-16-9-14(13)19-10-12(8-17-19)20(22)23/h1-10H,(H,18,21)
AJZADJHBJJTOLC-UHFFFAOYSA-N
C1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2)N3C=C(C=N3)[N+](=O)[O-]
C15H11N5O3
C1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2)N3C=C(C=N3)[N+](=O)[O-]
3-(4-nitropyrazol-1-yl)-N-phenylpyridine-4-carboxamide
3-(4-nitro-1H-pyrazol-1-yl)-N-phenylpyridine-4-carboxamide
null
null
null
InChI=1S/2C60H64N14O8.3Cu/c2*1-40-9-15-62-47(27-40)50-30-43(12-18-65-50)33-57(79)72(37-54(76)69-22-25-73(39-56(78)71-36-53(61)75)58(80)34-44-13-19-66-51(31-44)48-28-41(2)10-16-63-48)24-21-68-55(77)38-74(26-23-70-60(82)46-7-5-4-6-8-46)59(81)35-45-14-20-67-52(32-45)49-29-42(3)11-17-64-49;;;/h2*4-20,27-32H,21-26,33-39H2,1...
AJZCRPWYAUBHJR-UHFFFAOYSA-N
CC1=CC=[N]2C(=C1)C1=CC3=CC=[N]1[Cu++]21[N]2=CC=C(C)C=C2C2=CC(CC(=O)N(CC(=O)NCC(N)=O)CCNC(=O)CN4CCNC(=O)CN(CCNC(=O)C5=CC=CC=C5)C(=O)CC5=CC=[N]6C(=C5)C5=CC(C)=CC=[N]5[Cu++]65[N]6=CC=C(C)C=C6C6=CC(CC(=O)N(CC(=O)NCC(N)=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C7=CC=CC=C7)C(=O)C3)C(=O)CC3=CC=[N]7C(=C3)C3=CC(C)=CC=[N]3[Cu++]73[N]7=CC...
C120H128Cu3N28O16
null
null
null
null
null
null
InChI=1S/C82H123N19O23S/c1-43(2)34-56(94-69(110)51-19-14-31-86-51)74(115)90-52(18-12-13-30-83)70(111)97-59(39-66(108)109)76(117)92-55(29-33-125-8)73(114)91-54(26-28-65(106)107)72(113)96-58(36-47-16-10-9-11-17-47)77(118)99-67(45(5)6)80(121)93-53(25-27-63(84)104)71(112)95-57(37-48-21-23-50(103)24-22-48)75(116)98-60(38-49...
AJZGIJHJXHFFRL-TUIFVGFPSA-N
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C82H123N19O23S
null
null
(2S)-2-{2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]hexanamido]-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]...
null
null
null
InChI=1S/C21H21F2N3O/c1-26-13-21(15-7-8-15,12-11-14-5-3-2-4-6-14)18-17(24-20(26)25-27)10-9-16(22)19(18)23/h2-6,9-12,15,27H,7-8,13H2,1H3,(H,24,25)/t21-/m0/s1
AJZINUOAFLWTIM-NRFANRHFSA-N
CN1C[C@@](C=CC2=CC=CC=C2)(C2CC2)C2=C(F)C(F)=CC=C2NC1=NO
C21H21F2N3O
CN1CC(C=CC2=CC=CC=C2)(C2CC2)C2=C(F)C(F)=CC=C2NC1=NO
null
N-[(5R)-5-cyclopropyl-6,7-difluoro-3-methyl-5-(2-phenylethenyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C23H22O3Se/c1-25-19-12-8-17(9-13-19)22(16-27-21-6-4-3-5-7-21)23(24)18-10-14-20(26-2)15-11-18/h3-15,22H,16H2,1-2H3
AJZKAHPTGDVCHI-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(C[Se]C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC
C23H22O3Se
COC1=CC=C(C=C1)C(C[Se]C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC
1,2-bis(4-methoxyphenyl)-3-phenylselanylpropan-1-one
1,2-bis(4-methoxyphenyl)-3-(phenylselanyl)propan-1-one
null
null
null
InChI=1S/C25H23F7N4O5/c1-38-23(37)36(39-2)19-6-4-3-5-16(19)13-33-34-20(15-7-8-15)21(35-40-14-24(28,29)30)41-18-11-9-17(10-12-18)25(31,32)22(26)27/h3-6,9-13,15,22H,7-8,14H2,1-2H3/b33-13+,34-20+,35-21-
AJZLQIWUCXXYMF-DCKSFXAXSA-N
CON(C(=O)OC)C1=C(\C=N\N=C(/C2CC2)\C(\OC2=CC=C(C=C2)C(F)(F)C(F)F)=N\OCC(F)(F)F)C=CC=C1
C25H23F7N4O5
CON(C(=O)OC)C1=C(C=NN=C(C2CC2)C(OC2=CC=C(C=C2)C(F)(F)C(F)F)=NOCC(F)(F)F)C=CC=C1
null
4-(1,1,2,2-tetrafluoroethyl)phenyl (Z,2E)-2-cyclopropyl-2-[(E)-2-({2-[methoxy(methoxycarbonyl)amino]phenyl}methylidene)hydrazin-1-ylidene]-N-(2,2,2-trifluoroethoxy)ethanimidate
null
null
null
InChI=1S/C19H20F3N3O3/c1-18(2,16(26)24-8-7-19(3,10-24)17(27)28)25-9-13(22)15(23-25)14-11(20)5-4-6-12(14)21/h4-6,9H,7-8,10H2,1-3H3,(H,27,28)
AJZNMIIPLVQHLU-UHFFFAOYSA-N
CC(C)(N1C=C(F)C(=N1)C1=C(F)C=CC=C1F)C(=O)N1CCC(C)(C1)C(O)=O
C19H20F3N3O3
null
null
1-{2-[3-(2,6-difluorophenyl)-4-fluoro-1H-pyrazol-1-yl]-2-methylpropanoyl}-3-methylpyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C27H27N3O3/c1-3-29(4-2)21-12-13-22-23(18-28)26(27(32)33-25(22)17-21)24(31)14-9-19-7-10-20(11-8-19)30-15-5-6-16-30/h7-14,17H,3-6,15-16H2,1-2H3
AJZPMZNJQHAICX-UHFFFAOYSA-N
CCN(CC)C1=CC=C2C(OC(=O)C(C(=O)C=CC3=CC=C(C=C3)N3CCCC3)=C2C#N)=C1
C27H27N3O3
null
null
7-(diethylamino)-2-oxo-3-{3-[4-(pyrrolidin-1-yl)phenyl]prop-2-enoyl}-2H-chromene-4-carbonitrile
null
null
null
InChI=1S/C15H19FIN3S/c1-9(2)14-18-19-15(20(14)10(3)4)21-8-11-5-6-12(17)7-13(11)16/h5-7,9-10H,8H2,1-4H3
AJZVYWWICHPYGS-UHFFFAOYSA-N
CC(C)N1C(SCC2=C(F)C=C(I)C=C2)=NN=C1C(C)C
C15H19FIN3S
CC(C)N1C(SCC2=C(F)C=C(I)C=C2)=NN=C1C(C)C
null
3-{[(2-fluoro-4-iodophenyl)methyl]sulfanyl}-4,5-bis(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C29H41N5O2S/c1-7-15-29(24-12-10-9-11-20(24)3)18-25(32-36-29)26-19-37-27(30-26)23-13-16-34(17-14-23)28(35)22(5)33(6)31-21(4)8-2/h9-12,19,22-23H,7-8,13-18H2,1-6H3/t22?,29-/m1/s1
AJZZCOCMOHJHFN-OLVCOQPYSA-N
CCC[C@@]1(CC(=NO1)C1=CSC(=N1)C1CCN(CC1)C(=O)C(C)N(C)N=C(C)CC)C1=C(C)C=CC=C1
C29H41N5O2S
null
null
2-[2-(butan-2-ylidene)-1-methylhydrazin-1-yl]-1-(4-{4-[(5R)-5-(2-methylphenyl)-5-propyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)propan-1-one
null
null
null
InChI=1S/C47H29N3/c1-2-11-32(12-3-1)49-45-25-21-31(30-20-23-38-36-15-5-4-13-34(36)35-14-6-7-16-37(35)42(38)27-30)28-43(45)40-24-22-33(29-46(40)49)50-44-19-9-8-17-39(44)41-18-10-26-48-47(41)50/h1-29H
AKACCPNJLWQADX-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C7=CC=CC=C75)C8=C2C=C(C=C8)N9C1=CC=CC=C1C1=C9N=CC=C1
C47H29N3
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C7=CC=CC=C75)C8=C2C=C(C=C8)N9C1=CC=CC=C1C1=C9N=CC=C1
9-(9-phenyl-6-triphenylen-2-ylcarbazol-2-yl)pyrido[2,3-b]indole
9-phenyl-2-{9H-pyrido[2,3-b]indol-9-yl}-6-(triphenylen-2-yl)-9H-carbazole
null
null
null
InChI=1S/C29H24Cl2N4OS/c1-34(17-19-10-7-9-18-8-3-4-11-21(18)19)29(37)33-27-28(36)35(2)25-15-14-20(30)16-23(25)26(32-27)22-12-5-6-13-24(22)31/h3-16,27H,17H2,1-2H3,(H,33,37)
AKAFHODHYCUUTR-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)NC(=S)N(C)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5Cl
C29H24Cl2N4OS
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)NC(=S)N(C)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5Cl
3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-methyl-1-(naphthalen-1-ylmethyl)thiourea
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-methyl-3-[(naphthalen-1-yl)methyl]thiourea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000060","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0001209","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000...
{"us":1}
null
InChI=1S/C25H27N5O3/c1-17-9-8-11-22(30-24(31)29(5)27-28-30)21(17)16-32-19-13-18(14-26-15-19)20-10-6-7-12-23(20)33-25(2,3)4/h6-15H,16H2,1-5H3
AKAFTRCASYWFDQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=CC(=C2)C2=C(OC(C)(C)C)C=CC=C2)C(C)=CC=C1
C25H27N5O3
null
null
1-{2-[({5-[2-(tert-butoxy)phenyl]pyridin-3-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H29N3O3/c1-5-20(6-2)13-16(21(7-3)8-4)17(22)19-15-12-10-9-11-14(15)18(23)24/h9-12,16H,5-8,13H2,1-4H3,(H,19,22)(H,23,24)
AKAHUDMPOIJRCJ-UHFFFAOYSA-N
CCN(CC)CC(N(CC)CC)C(=O)NC1=C(C=CC=C1)C(O)=O
C18H29N3O3
null
null
2-[2,3-bis(diethylamino)propanamido]benzoic acid
null
null
null
InChI=1S/C29H34ClN7O3/c1-5-6-13-35(2)17-27(38)36(3)21-8-10-25(24(30)16-21)33-29(39)26-15-20(18-40-4)34-37(26)22-7-9-23-19(14-22)11-12-32-28(23)31/h7-12,14-16H,5-6,13,17-18H2,1-4H3,(H2,31,32)(H,33,39)
AKAPCSZEXLQGQR-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC(Cl)=C(NC(=O)C2=CC(COC)=NN2C2=CC3=C(C=C2)C(N)=NC=C3)C=C1
C29H34ClN7O3
null
null
1-(1-aminoisoquinolin-6-yl)-N-(4-{2-[butyl(methyl)amino]-N-methylacetamido}-2-chlorophenyl)-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H14F2N4O4/c25-14-5-6-15(17(26)10-14)22(31)30-19-3-1-2-13-9-20(28-21(13)19)23(32)29-18-7-4-12(11-27)8-16(18)24(33)34/h1-10,28H,(H,29,32)(H,30,31)(H,33,34)
AKAVENIEWQIWCB-UHFFFAOYSA-N
C1=CC2=C(C(=C1)NC(=O)C3=C(C=C(C=C3)F)F)NC(=C2)C(=O)NC4=C(C=C(C=C4)C#N)C(=O)O
C24H14F2N4O4
C1=CC2=C(C(=C1)NC(=O)C3=C(C=C(C=C3)F)F)NC(=C2)C(=O)NC4=C(C=C(C=C4)C#N)C(=O)O
5-cyano-2-[[7-[(2,4-difluorobenzoyl)amino]-1H-indole-2-carbonyl]amino]benzoic acid
5-cyano-2-[7-(2,4-difluorobenzamido)-1H-indole-2-amido]benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002014","CHEMONTID:0003100","CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0002565","CHEMONTID:0002497","CHEMONTID:0001530","CHEMONTID:0000321","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0001100","CHEMONTID:0002257","CHEMONTID:0001031","CHEMONTID:000...
{"us":1}
null
InChI=1S/C146H223N37O41/c1-8-80(5)117(139(217)171-100(65-79(3)4)141(219)180-61-29-44-106(180)134(212)170-101(72-116(196)197)142(220)181-62-30-46-108(181)136(214)174-104(77-186)133(211)165-94(42-22-26-58-150)140(218)179-60-28-45-107(179)135(213)173-103(76-185)132(210)162-89(39-19-23-55-147)122(200)161-92(43-27-59-156-14...
AKAWHEHPCWFWLR-JWGLAFQGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[...
C146H223N37O41
null
null
(3S)-3-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-ox...
null
null
null
InChI=1S/C46H84N18O15/c1-21(2)18-28(60-38(72)26(11-8-16-55-45(51)52)57-36(70)24(48)13-14-31(49)66)40(74)58-25(10-6-7-15-47)37(71)61-29(20-33(68)69)41(75)64-35(23(5)65)43(77)59-27(12-9-17-56-46(53)54)39(73)63-34(22(3)4)42(76)62-30(44(78)79)19-32(50)67/h21-30,34-35,65H,6-20,47-48H2,1-5H3,(H2,49,66)(H2,50,67)(H,57,70)(H,5...
AKAYWQUUYOGWHJ-VSYBHPIZSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C46H84N18O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]hexanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C23H20N4O/c1-14-11-17(15-7-8-15)12-20(25-14)23-26-19-6-4-3-5-18(19)22(27-23)16-9-10-24-21(13-16)28-2/h3-6,9-13,15H,7-8H2,1-2H3
AKBBGZVXJBYJMD-UHFFFAOYSA-N
COC1=CC(=CC=N1)C1=NC(=NC2=C1C=CC=C2)C1=CC(=CC(C)=N1)C1CC1
C23H20N4O
null
null
2-(4-cyclopropyl-6-methylpyridin-2-yl)-4-(2-methoxypyridin-4-yl)quinazoline
null
null
null
InChI=1S/C20H21FN6O/c1-4-27-18-8-13(7-16(21)15(18)9-24-27)17-6-5-14(20(28)25-17)19(12(2)3)26-10-22-23-11-26/h5-12,19H,4H2,1-3H3,(H,25,28)
AKBJPWLWABCHEY-UHFFFAOYSA-N
CCN1C2=C(C=N1)C(=CC(=C2)C3=CC=C(C(=O)N3)C(C(C)C)N4C=NN=C4)F
C20H21FN6O
CCN1C2=C(C=N1)C(=CC(=C2)C3=CC=C(C(=O)N3)C(C(C)C)N4C=NN=C4)F
6-(1-ethyl-4-fluoroindazol-6-yl)-3-[2-methyl-1-(1,2,4-triazol-4-yl)propyl]-1H-pyridin-2-one
6-(1-ethyl-4-fluoro-1H-indazol-6-yl)-3-[2-methyl-1-(4H-1,2,4-triazol-4-yl)propyl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C32H33ClN6O3/c1-3-4-5-8-18-42-35-31(25-11-7-6-10-24(25)20-34)23-16-17-30(26(19-23)22-14-15-22)41-21-27-28(33)12-9-13-29(27)39-32(40)38(2)36-37-39/h6-7,9-13,16-17,19,22H,3-5,8,14-15,18,21H2,1-2H3
AKBNQAHGZDMTPF-UHFFFAOYSA-N
CCCCCCON=C(C1=CC(C2CC2)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1)C1=C(C=CC=C1)C#N
C32H33ClN6O3
null
null
2-[(4-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-cyclopropylphenyl)[(hexyloxy)imino]methyl]benzonitrile
null
null
null
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-
AKBOADNSBQNXRS-LTKCOYKYSA-N
CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O
C20H30O3
CCC=CCC=CCC=CCC=CCC1OC1CCCC(O)=O
4-[3-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxiran-2-yl]butanoic acid
4-{3-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]oxiran-2-yl}butanoic acid
{"intermediateNodes":["CHEMONTID:0001989"],"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Epoxy fatty acid","Oxacycle","Organoheterocyclic compound","Monocarboxylic ac...
{"jp":3}
null
InChI=1S/C17H16Cl2F4N4O2/c1-3-5-26(6-4-2)16(29)13-10(18)8-11(20)15(24-13)27-12(28)7-9(14(19)25-27)17(21,22)23/h7-8H,3-6H2,1-2H3
AKBUEOGBZIEGRG-UHFFFAOYSA-N
CCCN(CCC)C(=O)C1=NC(N2N=C(Cl)C(=CC2=O)C(F)(F)F)=C(F)C=C1Cl
C17H16Cl2F4N4O2
null
null
3-chloro-6-[3-chloro-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]-5-fluoro-N,N-dipropylpyridine-2-carboxamide
null
null
null
InChI=1S/C15H10ClN3O3/c16-12-3-1-2-11-14(12)13(17-18-15(11)20)8-9-4-6-10(7-5-9)19(21)22/h1-7H,8H2,(H,18,20)
AKBVCRHFBZNKEQ-UHFFFAOYSA-N
ClC1=C2C(CC3=CC=C(C=C3)[N](=O)=O)=NNC(=O)C2=CC=C1
C15H10ClN3O3
null
null
5-chloro-4-[(4-nitrophenyl)methyl]-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C61H79N13O13S4/c1-6-63-59(85)73-44(28-36-16-8-7-9-17-36)54(80)71-47-33-88-89-34-48(57(83)70-46(51(62)77)32-90-91-49-21-13-15-26-64-49)72-58(84)50(35(2)75)74-52(78)42(20-12-14-27-65-60(86)87-61(3,4)5)67-55(81)45(30-38-31-66-41-19-11-10-18-40(38)41)69-53(79)43(68-56(47)82)29-37-22-24-39(76)25-23-37/h7-11,13,15-1...
AKBVUEWEZHMOIT-UXTAMZDDSA-N
CCNC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CC3=CC=C(C=C3)O)CC4=CNC5=CC=CC=C54)CCCCNC(=O)OC(C)(C)C)[C@@H](C)O)C(=O)N[C@@H](CSSC6=CC=CC=N6)C(=O)N
C61H79N13O13S4
CCNC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CC=C(C=C3)O)CC4=CNC5=CC=CC=C54)CCCCNC(=O)OC(C)(C)C)C(C)O)C(=O)NC(CSSC6=CC=CC=N6)C(=O)N
tert-butyl N-[4-[(4R,7S,10S,13R,16S,19R)-4-[[(2R)-1-amino-1-oxo-3-(pyridin-2-yldisulfanyl)propan-2-yl]carbamoyl]-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]b...
null
null
null
null
InChI=1S/C35H39NO5/c36-31-30(21-37)32(38-22-26-13-5-1-6-14-26)34(40-24-28-17-9-3-10-18-28)35(41-25-29-19-11-4-12-20-29)33(31)39-23-27-15-7-2-8-16-27/h1-20,30-35,37H,21-25,36H2/t30-,31-,32+,33-,34-,35-/m0/s1
AKBYHAZJLXMDCU-XUVLUQBSSA-N
N[C@H]1[C@H](CO)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C35H39NO5
null
null
[(1R,2S,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrakis(benzyloxy)cyclohexyl]methanol
null
null
null
InChI=1S/C53H41N/c1-5-36-18-22-38(23-19-36)40-26-30-42(31-27-40)54(43-32-28-41(29-33-43)39-24-20-37(6-2)21-25-39)51-35-34-45(44-12-7-8-14-47(44)51)48-15-11-16-49-46-13-9-10-17-50(46)53(3,4)52(48)49/h5-35H,1-2H2,3-4H3
AKBYYBGGUPYWAV-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(N(C2=CC=C(C=C2)C2=CC=C(C=C)C=C2)C2=CC=C(C=C2)C2=CC=C(C=C)C=C2)C2=C1C=CC=C2
C53H41N
CC1(C)C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(N(C2=CC=C(C=C2)C2=CC=C(C=C)C=C2)C2=CC=C(C=C2)C2=CC=C(C=C)C=C2)C2=C1C=CC=C2
null
N-[4-(9,9-dimethyl-9H-fluoren-1-yl)naphthalen-1-yl]-4'-ethenyl-N-{4'-ethenyl-[1,1'-biphenyl]-4-yl}-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C37H48N6O2.ClH/c1-25-11-16-30-31(21-25)42(28-14-12-27(13-15-28)40-33(44)18-17-32-38-19-20-39-32)35(45)43(41-34(30)26-9-7-6-8-10-26)29-22-36(2,3)24-37(4,5)23-29;/h11-16,19-21,26,29H,6-10,17-18,22-24H2,1-5H3,(H,38,39)(H,40,44);1H
AKBZNKAJJXTKGR-UHFFFAOYSA-N
Cl.CC1=CC=C2C(=C1)N(C1=CC=C(NC(=O)CCC3=NC=CN3)C=C1)C(=O)N(N=C2C1CCCCC1)C1CC(C)(C)CC(C)(C)C1
C37H49ClN6O2
null
null
N-{4-[5-cyclohexyl-8-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-2,3-dihydro-1H-1,3,4-benzotriazepin-1-yl]phenyl}-3-(1H-imidazol-2-yl)propanamide hydrochloride
null
null
null
InChI=1S/C19H20Cl2FNOS/c1-5-25(24)17-11-23-7-6-12(17)8-16(22)18-14(20)9-13(10-15(18)21)19(2,3)4/h6-11H,5H2,1-4H3
AKCDMAZCBHWQMM-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC=C1C=C(F)C1=C(Cl)C=C(C=C1Cl)C(C)(C)C
C19H20Cl2FNOS
null
null
4-[2-(4-tert-butyl-2,6-dichlorophenyl)-2-fluoroethenyl]-3-(ethanesulfinyl)pyridine
null
null
null
InChI=1S/C22H19F4N5O3/c1-3-17(12-7-9-15(22(24,25)26)20-13(12)8-10-19(20)32)27-34-11-14-16(23)5-4-6-18(14)31-21(33)30(2)28-29-31/h4-7,9H,3,8,10-11H2,1-2H3
AKCDTAJMVWCLIG-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1F)N1N=NN(C)C1=O)C1=C2CCC(=O)C2=C(C=C1)C(F)(F)F
C22H19F4N5O3
null
null
1-(3-fluoro-2-{[({1-[1-oxo-7-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]propylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21ClN4O2/c1-4-5-17-10-16(12-23)7-9-20(17)27-14-25-21(26-27)18-8-6-15(2)19(11-18)13-24-22(28)29-3/h1,6-11,14H,5,12-13H2,2-3H3,(H,24,28)
AKCGATVSUCZRDZ-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(CC#C)C=C(CCl)C=C1
C22H21ClN4O2
null
null
methyl N-[(5-{1-[4-(chloromethyl)-2-(prop-2-yn-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C13H17F2NO4/c14-12(15)5-7-18-6-3-1-2-4-13(17)16-8-11-9-19-10-20-11/h1-5,11H,6-10H2,(H,16,17)/b3-1+,4-2+
AKCHEBGIUOIGGX-ZPUQHVIOSA-N
FC(F)=CCOC\C=C\C=C\C(=O)NCC1COCO1
C13H17F2NO4
null
null
(2E,4E)-6-[(3,3-difluoroprop-2-en-1-yl)oxy]-N-[(1,3-dioxolan-4-yl)methyl]hexa-2,4-dienamide
null
null
null
InChI=1S/C17H23N5O4/c1-4-5-12-19-8-11(15(23)14-10(2)20-21(3)17(14)25)16(24)22(12)9-13-18-6-7-26-13/h8,13,18,25H,4-7,9H2,1-3H3
AKCPCSYLRHFUSU-UHFFFAOYSA-N
CCCC1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1CC1NCCO1
C17H23N5O4
null
null
5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[(1,3-oxazolidin-2-yl)methyl]-2-propyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H34FN3O5/c1-25(2,3)34-23(31)29-22(30-24(32)35-26(4,5)6)28-15-14-18-12-13-20(27)21(16-18)33-17-19-10-8-7-9-11-19/h7-13,16H,14-15,17H2,1-6H3,(H2,28,29,30,31,32)
AKCWGUAODGMIJY-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)=NCCC1=CC=C(F)C(OCC2=CC=CC=C2)=C1
C26H34FN3O5
null
null
tert-butyl N-[({2-[3-(benzyloxy)-4-fluorophenyl]ethyl}imino)({[(tert-butoxy)carbonyl]amino})methyl]carbamate
null
null
null
InChI=1S/C23H23F5N2O5/c1-6-11-7-8-13-12(9-11)15(14(34-20(24)25)10-22(13,2)3)16-17(35-21(32)33-5)18(23(26,27)28)29-30(4)19(16)31/h7-9,20H,6,10H2,1-5H3
AKCYDDJBFBGKLL-UHFFFAOYSA-N
CCC1=CC=C2C(=C1)C(=C(CC2(C)C)OC(F)F)C1=C(OC(=O)OC)C(=NN(C)C1=O)C(F)(F)F
C23H23F5N2O5
null
null
5-[2-(difluoromethoxy)-7-ethyl-4,4-dimethyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null