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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/2C17H14P.C12H16BN6S3.Ag.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-14-4-7-17(10(14)20)13(18-8-5-15(2)11(18)21)19-9-6-16(3)12(19)22;;/h2*1-14H;4-9,13H,1-3H3;;/q3*-1;+1;+2
AGFZTMBCDZKOGM-UHFFFAOYSA-N
CN1C=C[N-]([B+3]2([N-]3\C(N(C=C3)C)=[S]/[Ag+](\[S]=C3\N(C=C[N-]23)C)[P]([C-]23[Fe++]456789%10%11[CH]%12=[CH]4[C-]5([CH]6=[CH]7%12)P(C4=CC=CC=C4)C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)[H-])C1=S.[CH]28=[CH]9[CH]%10=[CH]3%11
C46H44AgBFeN6P2S3
null
null
null
null
null
null
InChI=1S/C23H15N5O7S.Na/c29-19-14-6-1-2-7-15(14)20(30)18-16(19)9-13(36(33,34)35)10-17(18)24-11-4-3-5-12(8-11)25-21-26-22(31)28-23(32)27-21;/h1-10,24H,(H,33,34,35)(H3,25,26,27,28,31,32);
AGGAFNPLKNECLB-UHFFFAOYSA-N
[Na].O[S](=O)(=O)C1=CC(NC2=CC(NC3=NC(=O)NC(=O)N3)=CC=C2)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1
C23H15N5NaO7S
null
null
4-({3-[(4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)amino]phenyl}amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid sodium
null
null
null
InChI=1S/C21H20F3N7O4S/c1-4-36-19-25-12-26-30(19)13-8-9-17(18(10-13)33-3)34-11-14-15(31-20(32)29(2)27-28-31)6-5-7-16(14)35-21(22,23)24/h5-10,12H,4,11H2,1-3H3
AGGAUYJJZXSIFK-UHFFFAOYSA-N
CCSC1=NC=NN1C1=CC(OC)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C21H20F3N7O4S
null
null
1-[2-({4-[5-(ethylsulfanyl)-1H-1,2,4-triazol-1-yl]-2-methoxyphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18FN5O/c1-12(25)21-18-22-16(13-5-6-14(11-20)15(19)9-13)10-17(23-18)24-7-3-2-4-8-24/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22,23,25)
AGGIPJDCNOMCAJ-UHFFFAOYSA-N
CC(=O)NC1=NC(=CC(=N1)N2CCCCC2)C3=CC(=C(C=C3)C#N)F
C18H18FN5O
CC(=O)NC1=NC(=CC(=N1)N2CCCCC2)C3=CC(=C(C=C3)C#N)F
N-[4-(4-cyano-3-fluorophenyl)-6-piperidin-1-ylpyrimidin-2-yl]acetamide
N-[4-(4-cyano-3-fluorophenyl)-6-(piperidin-1-yl)pyrimidin-2-yl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004506","CHEMONTID:0003901","CHEMONTID:0001530","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:000...
{"jp":2,"us":2}
null
InChI=1S/C15H13Cl2F2N3O/c1-7(8(2)22-23-3)12-13(15(17)21-20-14(12)16)10-5-4-9(18)6-11(10)19/h4-7H,1-3H3
AGGISCRXGPVIGH-UHFFFAOYSA-N
CON=C(C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(F)C=C1
C15H13Cl2F2N3O
null
null
{3-[3,6-dichloro-5-(2,4-difluorophenyl)pyridazin-4-yl]butan-2-ylidene}(methoxy)amine
null
null
null
InChI=1S/C21H18F2N2O3/c22-14-6-3-7-15(18(14)23)24-20(27)17-16(19(26)25-21(17)28)13-9-8-11-4-1-2-5-12(11)10-13/h3,6-10,16-17H,1-2,4-5H2,(H,24,27)(H,25,26,28)
AGGLLEVLQUNDHF-UHFFFAOYSA-N
FC1=CC=CC(NC(=O)C2C(C(=O)NC2=O)C2=CC=C3CCCCC3=C2)=C1F
C21H18F2N2O3
null
null
N-(2,3-difluorophenyl)-2,5-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C14H12N2O2/c1-10(6-8-15)7-9-16-13(17)11-4-2-3-5-12(11)14(16)18/h2-5,7,9-10H,6H2,1H3/b9-7-
AGGQLCVXSNWESJ-CLFYSBASSA-N
CC(CC#N)\C=C/N1C(=O)C2=CC=CC=C2C1=O
C14H12N2O2
null
null
(4Z)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylpent-4-enenitrile
null
null
null
InChI=1S/C17H11Br2F5N4O/c1-28-15(26-14(27-28)10-4-5-25-7-12(10)19)9-2-3-11(18)13(6-9)29-8-16(20,21)17(22,23)24/h2-7H,8H2,1H3
AGGXGOIDLGVECO-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(OCC(F)(F)C(F)(F)F)=C(Br)C=C1)C1=CC=NC=C1Br
C17H11Br2F5N4O
null
null
3-bromo-4-{5-[4-bromo-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methyl-1H-1,2,4-triazol-3-yl}pyridine
null
null
null
InChI=1S/C18H14Cl2F2N2O4/c1-7-16(25)15(17(26)24(2)23-7)14-9-4-8(19)5-11(27-3)13(9)10(20)6-12(14)28-18(21)22/h4-6,18,25H,1-3H3
AGGYHIZXEBHWTL-UHFFFAOYSA-N
COC1=CC(Cl)=CC2=C1C(Cl)=CC(OC(F)F)=C2C1=C(O)C(C)=NN(C)C1=O
C18H14Cl2F2N2O4
null
null
4-[4,7-dichloro-2-(difluoromethoxy)-5-methoxynaphthalen-1-yl]-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C6H5BrF2N2/c7-6-3-10-2-5(11-6)4(9)1-8/h2-4H,1H2
AGGZMDNAFQPXKV-UHFFFAOYSA-N
C1=C(N=C(C=N1)Br)C(CF)F
C6H5BrF2N2
C1=C(N=C(C=N1)Br)C(CF)F
2-bromo-6-(1,2-difluoroethyl)pyrazine
2-bromo-6-(1,2-difluoroethyl)pyrazine
null
null
null
InChI=1S/C15H15NO3/c1-19-10-5-6-13-12(7-10)11-4-2-3-9(8-17)15(18)14(11)16-13/h5-8,16-17H,2-4H2,1H3
AGHBNTSOYCOYEP-UHFFFAOYSA-N
COC1=CC2=C(C=C1)NC3=C2CCCC(=CO)C3=O
C15H15NO3
COC1=CC2=C(C=C1)NC3=C2CCCC(=CO)C3=O
7-(hydroxymethylidene)-2-methoxy-5,8,9,10-tetrahydrocyclohepta[b]indol-6-one
7-(hydroxymethylidene)-2-methoxy-5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-6-one
null
null
null
InChI=1S/C14H14ClFN6/c1-8-18-13(20-19-8)14(2,3)22-7-10(16)12(21-22)11-9(15)5-4-6-17-11/h4-7H,1-3H3,(H,18,19,20)
AGHCZTKNSFDUEK-UHFFFAOYSA-N
CC1=NN=C(N1)C(C)(C)N1C=C(F)C(=N1)C1=C(Cl)C=CC=N1
C14H14ClFN6
null
null
3-chloro-2-{4-fluoro-1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyrazol-3-yl}pyridine
null
null
null
InChI=1S/C27H38N4O2/c1-17(2)21-12-10-20(11-13-21)14-30-15-22(26(32)29-23-9-7-6-8-19(23)5)25-28-24(18(3)4)16-31(25)27(30)33/h10-13,15,17-19,23-24H,6-9,14,16H2,1-5H3,(H,29,32)/t19?,23?,24-/m1/s1
AGHKFNZEQRWEGD-PBSMCPNCSA-N
CC(C)[C@H]1CN2C(=N1)C(=CN(CC1=CC=C(C=C1)C(C)C)C2=O)C(=O)NC1CCCCC1C
C27H38N4O2
CC(C)C1CN2C(=N1)C(=CN(CC1=CC=C(C=C1)C(C)C)C2=O)C(=O)NC1CCCCC1C
null
(2S)-N-(2-methylcyclohexyl)-5-oxo-2-(propan-2-yl)-6-{[4-(propan-2-yl)phenyl]methyl}-2H,3H,5H,6H-imidazo[1,2-c]pyrimidine-8-carboxamide
null
null
null
InChI=1S/C20H18F5N3OS/c1-11-9-13(3-4-16(11)28-7-5-15(27-28)18(21)22)10-12(2)26-19(29)17-14(6-8-30-17)20(23,24)25/h3-9,12,18H,10H2,1-2H3,(H,26,29)
AGHPLWZXTSTHBY-UHFFFAOYSA-N
CC(CC1=CC(C)=C(C=C1)N1C=CC(=N1)C(F)F)NC(=O)C1=C(C=CS1)C(F)(F)F
C20H18F5N3OS
null
null
N-(1-{4-[3-(difluoromethyl)-1H-pyrazol-1-yl]-3-methylphenyl}propan-2-yl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C25H14ClF7N6O8S/c26-13-7-12(24(28,29)30)9-35-18(13)39-19(17(15(8-34)38-39)48(45)25(31,32)33)37-23(44)47-22(20(42)36-10-16(40)41)46-21(43)14(27)6-11-4-2-1-3-5-11/h1-7,9,22H,10H2,(H,36,42)(H,37,44)(H,40,41)
AGHSQQPCIKXXCE-UHFFFAOYSA-N
OC(=O)CNC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)[S](=O)C(F)(F)F)OC(=O)C(F)=CC1=CC=CC=C1
C25H14ClF7N6O8S
null
null
2-{2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(2-fluoro-3-phenylprop-2-enoyl)oxy]acetamido}acetic acid
null
null
null
InChI=1S/C21H33N3O5S/c1-15(25)24-18-9-11-19(12-10-18)30(27,28)23-14-17-7-5-16(6-8-17)13-22-20(26)29-21(2,3)4/h9-12,16-17,23H,5-8,13-14H2,1-4H3,(H,22,26)(H,24,25)/t16-,17-
AGHYYRRLRIPSBS-QAQDUYKDSA-N
CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1
C21H33N3O5S
null
null
tert-butyl N-{[(1r,4r)-4-[(4-acetamidobenzenesulfonamido)methyl]cyclohexyl]methyl}carbamate
null
{"wo":1,"us":1}
null
InChI=1S/C18H17N3O4/c1-9-5-11(7-19)6-12-14(13(24-4)8-25-17(9)12)15-16(22)10(2)20-21(3)18(15)23/h5-6,22H,8H2,1-4H3
AGIINPJNSMRNOD-UHFFFAOYSA-N
COC1=C(C2=CC(=CC(C)=C2OC1)C#N)C1=C(O)C(C)=NN(C)C1=O
C18H17N3O4
null
null
4-(5-hydroxy-2,6-dimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-3-methoxy-8-methyl-2H-chromene-6-carbonitrile
null
null
null
InChI=1S/C14H7F7N6O/c15-9(16)5-1-7(28-13-23-3-6(4-24-13)10(17)18)8(22-2-5)11-25-12(27-26-11)14(19,20)21/h1-4,9-11H
AGIPCFQSNOGJSM-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC(=C2)C(F)F)C2N=NC(=N2)C(F)(F)F)N=C1
C14H7F7N6O
null
null
5-(difluoromethyl)-2-{[5-(difluoromethyl)-2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C18H15F3N8O4S/c1-3-34(32,33)17-12(6-16(26(17)2)28-10-11(7-24-28)29(30)31)13-8-23-15(9-22-13)27-5-4-14(25-27)18(19,20)21/h4-10H,3H2,1-2H3
AGIRNAZPMXKLSS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(N1C)N1C=C(C=N1)[N](=O)=O)C1=NC=C(N=C1)N1C=CC(=N1)C(F)(F)F
C18H15F3N8O4S
CCS(=O)(=O)C1=C(C=C(N1C)N1C=C(C=N1)N(=O)=O)C1=NC=C(N=C1)N1C=CC(=N1)C(F)(F)F
null
2-[2-(ethanesulfonyl)-1-methyl-5-(4-nitro-1H-pyrazol-1-yl)-1H-pyrrol-3-yl]-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrazine
null
null
null
InChI=1S/C22H24ClFN4O5S2/c1-25(2)34(30,31)18-4-6-19(7-5-18)35(32,33)28-14-13-27(22(28)29)17-9-11-26(12-10-17)21-8-3-16(23)15-20(21)24/h3-8,13-15,17H,9-12H2,1-2H3
AGITYDDWIQLROR-UHFFFAOYSA-N
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=CN(C2=O)C3CCN(CC3)C4=C(C=C(C=C4)Cl)F
C22H24ClFN4O5S2
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=CN(C2=O)C3CCN(CC3)C4=C(C=C(C=C4)Cl)F
4-[3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-2-oxoimidazol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
4-({3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}sulfonyl)-N,N-dimethylbenzene-1-sulfonamide
null
null
null
InChI=1S/C19H12Cl4F6O3.C4H8O/c20-13(21,11-7-3-1-4-8-11)18(30)16(26,27)15(24,25)17(28,29)19(31,32-18)14(22,23)12-9-5-2-6-10-12;1-2-4-5-3-1/h1-10,30-31H;1-4H2/t18-,19+;
AGIVGDBKIXKVJY-AQDIUKAZSA-N
C1CCOC1.O[C@@]1(O[C@@](O)(C(Cl)(Cl)C2=CC=CC=C2)C(F)(F)C(F)(F)C1(F)F)C(Cl)(Cl)C1=CC=CC=C1
C23H20Cl4F6O4
null
null
(2R,6S)-2,6-bis[dichloro(phenyl)methyl]-3,3,4,4,5,5-hexafluorooxane-2,6-diol; oxolane
null
null
null
InChI=1S/C33H40F2N10O3/c1-19-11-26(42-41-19)38-27-24-16-37-45(28(24)40-30(39-27)36-15-20-5-6-22(34)12-25(20)35)23-7-9-43(10-8-23)29(46)21-13-33(14-21)17-44(18-33)31(47)48-32(2,3)4/h5-6,11-12,16,21,23H,7-10,13-15,17-18H2,1-4H3,(H3,36,38,39,40,41,42)
AGIWZNXUXJAEGE-UHFFFAOYSA-N
CC1=CC(NC2=C3C=NN(C4CCN(CC4)C(=O)C4CC5(C4)CN(C5)C(=O)OC(C)(C)C)C3=NC(NCC3=C(F)C=C(F)C=C3)=N2)=NN1
C33H40F2N10O3
null
null
tert-butyl 6-[4-(6-{[(2,4-difluorophenyl)methyl]amino}-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl]-2-azaspiro[3.3]heptane-2-carboxylate
null
null
null
InChI=1S/C25H28F2N2O3S/c26-21-8-6-18(12-22(21)27)16-33(31,32)28-19-7-9-23-20(13-19)25(10-2-1-3-11-25)14-24(30)29(23)15-17-4-5-17/h6-9,12-13,17,28H,1-5,10-11,14-16H2
AGIXWEOSOBGCOS-UHFFFAOYSA-N
FC1=C(F)C=C(C[S](=O)(=O)NC2=CC=C3N(CC4CC4)C(=O)CC4(CCCCC4)C3=C2)C=C1
C25H28F2N2O3S
null
null
N-[1'-(cyclopropylmethyl)-2'-oxo-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-quinolin]-6'-yl]-1-(3,4-difluorophenyl)methanesulfonamide
null
null
null
InChI=1S/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1
AGIZAEJHFQQSHN-NWDGAFQWSA-N
CC(C)C[C@H](NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O
C14H19NO4
CC(C)CC(NC(=O)C(O)C1=CC=CC=C1)C(O)=O
(2S)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanoic acid
(2S)-2-[(2R)-2-hydroxy-2-phenylacetamido]-4-methylpentanoic acid
{"alternativeParents":["CHEMONTID:0004148","CHEMONTID:0002363","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"CHEMONTID:0004329","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C21H19NO4S2/c1-27(23)19-10-6-9-18-20(19)16-12-11-15(22-28(2,24)25)13-17(16)21(26-18)14-7-4-3-5-8-14/h3-13,21-22H,1-2H3
AGJGLDGQVJHNCA-UHFFFAOYSA-N
C[S](=O)C1=C2C(OC(C3=CC=CC=C3)C3=CC(N[S](C)(=O)=O)=CC=C23)=CC=C1
C21H19NO4S2
null
null
N-{1-methanesulfinyl-6-phenyl-6H-benzo[c]chromen-8-yl}methanesulfonamide
null
null
null
InChI=1S/C33H36N4O4.ClH/c1-38-29-10-5-6-11-30(29)41-26-14-12-25(13-15-26)36-33-24(22-34)23-35-28-21-32(31(39-2)20-27(28)33)40-19-9-18-37-16-7-3-4-8-17-37;/h5-6,10-15,20-21,23H,3-4,7-9,16-19H2,1-2H3,(H,35,36);1H
AGJLLZGLFDWPPY-UHFFFAOYSA-N
Cl.COC1=CC2=C(C=C1OCCCN1CCCCCC1)N=CC(C#N)=C2NC1=CC=C(OC2=C(OC)C=CC=C2)C=C1
C33H37ClN4O4
null
null
7-[3-(azepan-1-yl)propoxy]-6-methoxy-4-{[4-(2-methoxyphenoxy)phenyl]amino}quinoline-3-carbonitrile hydrochloride
null
null
null
InChI=1S/C25H38N6O7/c1-15(28-22(35)18-8-4-11-29(18)24(37)16-6-2-10-26-16)23(36)31-13-5-9-19(31)25(38)30-12-3-7-17(30)21(34)27-14-20(32)33/h15-19,26H,2-14H2,1H3,(H,27,34)(H,28,35)(H,32,33)/t15-,16+,17+,18+,19+/m1/s1
AGJQXMBSZSUCQP-BCYZHJNNSA-N
C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(O)=O
C25H38N6O7
null
null
2-{[(2S)-1-[(2S)-1-[(2R)-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetic acid
null
null
null
InChI=1S/C11H15BrN2O2S/c1-10-2-4-11(5-3-10)17(15,16)14-8-6-13(12)7-9-14/h2-5H,6-9H2,1H3
AGJRCHCSSXAWKF-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CCN(Br)CC1
C11H15BrN2O2S
null
null
1-bromo-4-(4-methylbenzenesulfonyl)piperazine
null
null
null
InChI=1S/C20H20N2O6S.C16H14F5N5O5S/c23-14-2-1-3-15(24)17(14)18(25)13-10-21-19(12-5-9-29-11-12)22(20(13)26)6-4-16-27-7-8-28-16;1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h5,9-11,16,23H,1-4,6-8H2;3-6,11H,7H2,1-2H3,(H,24,25)
AGJRYPRQTJSMEO-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=C(N(CCC3OCCO3)C2=O)C2=CSC=C2)C(=O)CCC1.COC1=CN=C(OC)N2N=C(N[S](=O)(=O)C3=C(OCC(F)F)C=CC=C3C(F)(F)F)N=C12
C36H34F5N7O11S2
null
null
2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide; 3-[2-(1,3-dioxolan-2-yl)ethyl]-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(thiophen-3-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H26N4O4S2/c1-13-24-19-16(9-14(29-6)10-23-19)20(25-13)31-12-17(27)18-8-7-15(32-18)11-26(5)21(28)30-22(2,3)4/h7-10H,11-12H2,1-6H3
AGJUCCHHTAKLKY-UHFFFAOYSA-N
COC1=CC2=C(N=C1)N=C(C)N=C2SCC(=O)C1=CC=C(CN(C)C(=O)OC(C)(C)C)S1
C22H26N4O4S2
null
null
tert-butyl N-({5-[2-({6-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]thiophen-2-yl}methyl)-N-methylcarbamate
null
null
null
InChI=1S/C26H26N8O4S/c1-28-16-23(35)32(2)18-9-10-22(30-15-18)33-13-11-19-24(17-6-5-12-29-14-17)31-34(25(19)26(33)36)20-7-3-4-8-21(20)39(27,37)38/h3-10,12,14-15,28H,11,13,16H2,1-2H3,(H2,27,37,38)
AGJUFLOPBWRBMB-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(N=C1)N1CCC2=C(N(N=C2C2=CN=CC=C2)C2=C(C=CC=C2)[S](N)(=O)=O)C1=O
C26H26N8O4S
null
null
N-methyl-2-(methylamino)-N-{6-[7-oxo-3-(pyridin-3-yl)-1-(2-sulfamoylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-3-yl}acetamide
null
null
null
InChI=1S/C18H15F3N2O3S.C8H10N2O4S/c1-8-16(26-10(3)24)15(17(25)23(4)22-8)14-9(2)27-13-6-5-11(7-12(13)14)18(19,20)21;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h5-7H,1-4H3;2-5H,9H2,1H3,(H,10,11)
AGJZMBJDACAPOJ-UHFFFAOYSA-N
COC(=O)N[S](=O)(=O)C1=CC=C(N)C=C1.CN1N=C(C)C(OC(C)=O)=C(C2=C(C)SC3=CC=C(C=C23)C(F)(F)F)C1=O
C26H25F3N4O7S2
null
null
1,3-dimethyl-5-[2-methyl-5-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1,6-dihydropyridazin-4-yl acetate; methyl N-(4-aminobenzenesulfonyl)carbamate
null
null
null
InChI=1S/C41H67N11O20S2/c1-15(2)29(38(68)49-24(14-74)37(67)48-23(13-73)36(66)47-22(12-53)41(71)72)51-39(69)30(16(3)4)50-34(64)21(10-28(60)61)46-33(63)19(7-8-26(56)57)44-40(70)31(18(6)54)52-35(65)20(9-27(58)59)45-32(62)17(5)43-25(55)11-42/h15-24,29-31,53-54,73-74H,7-14,42H2,1-6H3,(H,43,55)(H,44,70)(H,45,62)(H,46,63)(H,4...
AGKCLABXQWIMTF-VTLNXBKESA-N
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
C41H67N11O20S2
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]c...
null
null
null
InChI=1S/C34H47N9O9/c1-4-21(3)29(42-30(46)22-10-7-6-8-11-22)33(49)41-26(17-18-28(45)52-5-2)31(47)38-20-27(44)40-25(12-9-19-37-34(35)36)32(48)39-23-13-15-24(16-14-23)43(50)51/h6-8,10-11,13-16,21,25-26,29H,4-5,9,12,17-20H2,1-3H3,(H,38,47)(H,39,48)(H,40,44)(H,41,49)(H,42,46)(H4,35,36,37)/t21-,25-,26-,29-/m0/s1
AGKFKZWVZBWOOG-KXDOSHFCSA-N
CCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)C1=CC=CC=C1)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1=CC=C(C=C1)[N](=O)=O
C34H47N9O9
null
null
ethyl (4S)-4-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-4-[(2S,3S)-3-methyl-2-(phenylformamido)pentanamido]butanoate
null
null
null
InChI=1S/C18H20Cl2N4O3/c1-5-24(4)9-21-13-8-12(20)18(22-17(13)23(2)3)27-15-7-11(19)6-14-16(15)26-10-25-14/h6-9H,5,10H2,1-4H3
AGKGCDFUZMJTAW-UHFFFAOYSA-N
CCN(C)C=NC1=CC(Cl)=C(OC2=C3OCOC3=CC(Cl)=C2)N=C1N(C)C
C18H20Cl2N4O3
null
null
N'-{5-chloro-6-[(6-chloro-2H-1,3-benzodioxol-4-yl)oxy]-2-(dimethylamino)pyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C19H16F6N2O2/c20-13-3-11-1-2-14(28-9-10-5-18(21,22)6-10)16(11)15(4-13)29-17-26-7-12(8-27-17)19(23,24)25/h3-4,7-8,10,14H,1-2,5-6,9H2
AGKGNJWTPYEGLY-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(C=N2)C(F)(F)F)=C2C(CCC2=C1)OCC1CC(F)(F)C1
C19H16F6N2O2
null
null
2-({3-[(3,3-difluorocyclobutyl)methoxy]-6-fluoro-2,3-dihydro-1H-inden-4-yl}oxy)-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C24H27NO5S/c1-5-6-16-29-21-11-13-22(14-12-21)31(27,28)17-15-19-7-9-20(10-8-19)18-25-23(26)30-24(2,3)4/h7-15,17H,16,18H2,1-4H3,(H,25,26)
AGKICLDGOFCIHI-UHFFFAOYSA-N
CC#CCOC1=CC=C(C=C1)S(=O)(=O)C=CC2=CC=C(C=C2)CNC(=O)OC(C)(C)C
C24H27NO5S
CC#CCOC1=CC=C(C=C1)S(=O)(=O)C=CC2=CC=C(C=C2)CNC(=O)OC(C)(C)C
tert-butyl N-[[4-[2-(4-but-2-ynoxyphenyl)sulfonylethenyl]phenyl]methyl]carbamate
tert-butyl N-[(4-{2-[4-(but-2-yn-1-yloxy)benzenesulfonyl]ethenyl}phenyl)methyl]carbamate
null
null
null
InChI=1S/C15H8Cl3F3N4O3S2/c1-29-10-4-11(7(17)2-6(10)16)30(27,28)24-14(26)9-5-25-13(22-9)8(18)3-12(23-25)15(19,20)21/h2-5H,1H3,(H,24,26)
AGKMRYVIEPXCJM-UHFFFAOYSA-N
CSC1=C(Cl)C=C(Cl)C(=C1)[S](=O)(=O)NC(=O)C1=CN2N=C(C=C(Cl)C2=N1)C(F)(F)F
C15H8Cl3F3N4O3S2
null
null
8-chloro-N-[2,4-dichloro-5-(methylsulfanyl)benzenesulfonyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxamide
null
null
null
InChI=1S/C8H11Cl2N3O/c1-13(2)3-4-14-6-5-7(9)11-12-8(6)10/h5H,3-4H2,1-2H3
AGKTYXUTKMMNMC-UHFFFAOYSA-N
CN(C)CCOC1=C(Cl)N=NC(Cl)=C1
C8H11Cl2N3O
CN(C)CCOC1=CC(=NN=C1Cl)Cl
2-(3,6-dichloropyridazin-4-yl)oxy-N,N-dimethylethanamine
{2-[(3,6-dichloropyridazin-4-yl)oxy]ethyl}dimethylamine
{"alternativeparents":["CHEMONTID:0000074","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0000128","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromon...
null
null
InChI=1S/C4H10N2.CH3NS2/c1-2-6-4-3-5-1;2-1(3)4/h5-6H,1-4H2;(H3,2,3,4)
AGKZZTAKVYWQLA-UHFFFAOYSA-N
NC(S)=S.C1CNCCN1
C5H13N3S2
C1CNCCN1.C(=S)(N)S
carbamodithioic acid;piperazine
aminomethanedithioic acid; piperazine
{"alternativeparents":["CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004150"],"class":"CHEMONTID:0002389","directparent":"CHEMONTID:0000189","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","subclass":"CHEMONTID:0000189","substituents":["Piperazine","Azacycle","Secondary amine","Secondary ...
null
null
InChI=1S/C29H19N3.3CO.Cl.Re/c1-2-10-22-20(9-1)17-25(24-12-4-3-11-23(22)24)21-18-28(26-13-5-7-15-30-26)32-29(19-21)27-14-6-8-16-31-27;3*1-2;;/h1-19H;;;;;/q;;;;-1;+1
AGLAGSSHQGVHPB-UHFFFAOYSA-N
[Cl-][Re+]1(C#[O])(C#[O])(C#[O])[N]2=CC=CC=C2C2=CC(=CC(C3=CC=CC=N3)=[N]12)C1=C2C=CC=CC2=C2C=CC=CC2=C1 |c:10,12,17,22,24,30,32,34,39,41,44,t:8,15,20,26,37,(5.72,11.96,;4.83,8.1,;2.2,9.16,;.98,8.45,;3.81,10.74,;2.59,11.45,;6.07,10.64,;7.48,10.64,;3.22,7.17,;1.61,8.1,;,7.17,;,5.32,;1.61,4.39,;3.22,5.32,;6.43,5.32,;8.04,4....
C32H19ClN3O3Re
null
null
null
null
null
null
InChI=1S/C92H157N29O40/c1-41(2)29-52(77(145)102-36-63(129)101-37-64(130)105-48(19-9-14-26-95)80(148)119-72(44(5)125)91(159)116-58(35-70(140)141)84(152)108-51(22-23-66(132)133)78(146)104-42(3)74(142)107-47(18-8-13-25-94)76(144)103-38-65(131)106-49(20-10-15-27-96)81(149)121-73(45(6)126)92(160)161)111-82(150)53(30-61(99)1...
AGLDDFFZCYHBJW-FZMJCNRQSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)...
C92H157N29O40
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2,6-...
null
null
null
InChI=1S/C42H24O2/c1-2-12-26-23-27(22-21-25(26)11-1)38-29-14-3-5-16-31(29)39(32-17-6-4-15-30(32)38)41-40-33-18-8-10-20-36(33)43-37(40)24-34-28-13-7-9-19-35(28)44-42(34)41/h1-24H
AGLFFAATVMZUDE-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=C7C(=CC8=C6C9=CC=CC=C9O8)C1=CC=CC=C1O7
C42H24O2
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=C7C(=CC8=C6C9=CC=CC=C9O8)C1=CC=CC=C1O7
2-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
12-[10-(naphthalen-2-yl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
null
{"us":1}
null
InChI=1S/C20H15F10N/c1-16(2,3)10-6-31-7-13(23)14(10)17(8-18(17,24)25)15-11(21)4-9(5-12(15)22)19(26,27)20(28,29)30/h4-7H,8H2,1-3H3
AGLHKHMOCLSSET-UHFFFAOYSA-N
CC(C)(C)C1=CN=CC(F)=C1C1(CC1(F)F)C1=C(F)C=C(C=C1F)C(F)(F)C(F)(F)F
C20H15F10N
null
null
3-tert-butyl-4-{1-[2,6-difluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,2-difluorocyclopropyl}-5-fluoropyridine
null
null
null
InChI=1S/C19H18N2O4/c1-12-5-4-6-16-13(2)18(20(3)17(12)16)19(22)25-11-14-7-9-15(10-8-14)21(23)24/h4-10H,11H2,1-3H3
AGLIRGKFOKRQPE-UHFFFAOYSA-N
CN1C(C(=O)OCC2=CC=C(C=C2)[N](=O)=O)=C(C)C2=CC=CC(C)=C12
C19H18N2O4
null
null
(4-nitrophenyl)methyl 1,3,7-trimethyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C20H30F2N2O4/c1-3-4-5-6-20(28)24-17(12-25)11-19(27)18(23-13(2)26)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,25,27H,3-6,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/t17-,18+,19+/m1/s1
AGLJETNZUTWVEL-QYZOEREBSA-N
CCCCCC(=O)N[C@@H](CO)C[C@H](O)[C@H](CC1=CC(F)=CC(F)=C1)NC(C)=O
C20H30F2N2O4
CCCCCC(=O)NC(CO)CC(O)C(CC1=CC(F)=CC(F)=C1)NC(C)=O
null
N-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-acetamido-1,4-dihydroxyhexan-2-yl]hexanamide
null
null
null
InChI=1S/C49H59NO12/c1-33-42(55-29-35-19-9-4-10-20-35)45(56-30-36-21-11-5-12-22-36)46(57-31-37-23-13-6-14-24-37)49(59-33)62-44-41(50-34(2)51)48(54-28-18-8-17-27-40(52)53-3)60-39-32-58-47(61-43(39)44)38-25-15-7-16-26-38/h4-7,9-16,19-26,33,39,41-49H,8,17-18,27-32H2,1-3H3,(H,50,51)/t33-,39+,41+,42+,43+,44+,45+,46-,47+,48+...
AGLJJCOVJNNEBW-UOMMKEEYSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](O[C@H]1O[C@@H](C)[C@@H](OCC3=CC=CC=C3)[C@@H](OCC3=CC=CC=C3)[C@@H]1OCC1=CC=CC=C1)[C@@H](NC(C)=O)[C@H](OCCCCCC(=O)OC)O2)C1=CC=CC=C1
C49H59NO12
[H]C12COC(OC1([H])C(OC1OC(C)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C1OCC1=CC=CC=C1)C(NC(C)=O)C(OCCCCCC(=O)OC)O2)C1=CC=CC=C1
null
methyl 6-{[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-8-{[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}hexanoate
null
null
null
InChI=1S/C17H12BrNO/c1-9-7-12-14(8-10(9)2)19-13-6-4-3-5-11(13)15(18)16(19)17(12)20/h3-8H,1-2H3
AGLLJGBSORVKSY-UHFFFAOYSA-N
CC1=CC2=C(C=C1C)N3C4=CC=CC=C4C(=C3C2=O)Br
C17H12BrNO
CC1=CC2=C(C=C1C)N3C4=CC=CC=C4C(=C3C2=O)Br
10-bromo-2,3-dimethylindolo[1,2-a]indol-11-one
10-bromo-4,5-dimethyl-1-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2,4,6,9,11,13,15-heptaen-8-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002013","CHEMONTID:0002497","CHEMONTID:0003670","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C9H17NO3/c1-5-2-3-6-8(12)9(13)7(4-11)10(5)6/h5-9,11-13H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1
AGLLYYHKZWZSKX-XDQCBXAXSA-N
C[C@H]1CC[C@H]2N1[C@@H]([C@H]([C@@H]2O)O)CO
C9H17NO3
CC1CCC2N1C(C(C2O)O)CO
(1R,2R,3R,5S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
(1R,2R,3R,5S,7aR)-3-(hydroxymethyl)-5-methyl-hexahydro-1H-pyrrolizine-1,2-diol
{"alternativeParents":["CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000220","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","substit...
null
null
InChI=1S/C16H20ClN3O3/c1-10(18)11(2)19-16(21)15-7-14(23-20-15)9-22-8-12-4-3-5-13(17)6-12/h3-7,10-11H,8-9,18H2,1-2H3,(H,19,21)
AGLOMIRXRZGKAQ-UHFFFAOYSA-N
CC(N)C(C)NC(=O)C1=NOC(COCC2=CC(Cl)=CC=C2)=C1
C16H20ClN3O3
null
null
N-(3-aminobutan-2-yl)-5-{[(3-chlorophenyl)methoxy]methyl}-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C20H28O3/c1-14(2)18-11-5-15(3)13-19(18)23-20(21)12-8-16-6-9-17(22-4)10-7-16/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3/b12-8-/t15-,18+,19-/m0/s1
AGLQXDKCRYSDQR-HITDMJSXSA-N
COC1=CC=C(\C=C/C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C=C1
C20H28O3
null
null
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (2Z)-3-(4-methoxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C21H29BrO/c1-2-3-4-5-6-7-8-9-14-23-21-13-12-19-15-18(17-22)10-11-20(19)16-21/h10-13,15-16H,2-9,14,17H2,1H3
AGLQZYWOXPSYSY-UHFFFAOYSA-N
CCCCCCCCCCOC1=CC2=C(C=C1)C=C(C=C2)CBr
C21H29BrO
CCCCCCCCCCOC1=CC2=C(C=C1)C=C(C=C2)CBr
2-(bromomethyl)-6-decoxynaphthalene
2-(bromomethyl)-6-(decyloxy)naphthalene
null
null
null
InChI=1S/C32H26BrClF3N5O3/c1-3-21-7-5-9-28(42-31(43)41(2)39-40-42)26(21)19-44-29-15-12-23(17-27(29)33)30(22-10-13-24(14-11-22)32(35,36)37)38-45-18-20-6-4-8-25(34)16-20/h4-17H,3,18-19H2,1-2H3
AGLVYNGVUYSWDW-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C(=NOCC1=CC(Cl)=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C32H26BrClF3N5O3
null
null
1-(2-{[2-bromo-4-({[(3-chlorophenyl)methoxy]imino}[4-(trifluoromethyl)phenyl]methyl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H45N3O6Si/c1-23-26(27-14-12-16-30(24(27)2)38(40)41)13-11-15-28(23)32-36-29-21-25(17-18-31(29)43-32)22-37(33(39)44-34(3,4)5)19-20-42-45(9,10)35(6,7)8/h11-18,21H,19-20,22H2,1-10H3
AGMADCNHTWUYJB-UHFFFAOYSA-N
CC1=C(C=CC=C1C1=C(C)C(=CC=C1)[N](=O)=O)C1=NC2=CC(CN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)=CC=C2O1
C35H45N3O6Si
null
null
tert-butyl N-{2-[(tert-butyldimethylsilyl)oxy]ethyl}-N-[(2-{2,2'-dimethyl-3'-nitro-[1,1'-biphenyl]-3-yl}-1,3-benzoxazol-5-yl)methyl]carbamate
null
null
null
InChI=1S/C36H39F3N2O4/c1-5-6-7-8-22(3)41(27-11-13-29(37)21(2)17-27)35(42)23(4)40-20-28(24-10-14-32-25(18-24)15-16-45-32)33(36(43)44)34(40)26-9-12-30(38)31(39)19-26/h9-19,22-23,28,33-34H,5-8,20H2,1-4H3,(H,43,44)/t22?,23?,28-,33-,34+/m1/s1
AGMBXMWGVBNBGK-UMGYLXJPSA-N
CCCCCC(C)N(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(F)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=CC(C)=C(F)C=C1
C36H39F3N2O4
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-(3,4-difluorophenyl)-1-{1-[(4-fluoro-3-methylphenyl)(heptan-2-yl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C27H33F4NS2/c1-4-19(3)7-6-8-23(5-2)34-27(32-22-10-11-24(30)25(31)16-22)13-14-33-26-12-9-20(17-28)15-21(26)18-29/h9-16,19,23H,4-8,17-18H2,1-3H3/b14-13+,32-27?
AGMGOBPXGRXDOR-XNTSQLSPSA-N
CCC(C)CCCC(CC)SC(\C=C\SC1=C(CF)C=C(CF)C=C1)=NC1=CC(F)=C(F)C=C1
C27H33F4NS2
null
null
(2E)-3-{[2,4-bis(fluoromethyl)phenyl]sulfanyl}-N-(3,4-difluorophenyl)-1-[(7-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C8H13BrO2/c9-5-1-3-8-6(10)2-4-7(5)11-8/h5-8,10H,1-4H2/t5-,6-,7-,8-/m1/s1
AGMJCXXRTWPMOE-WCTZXXKLSA-N
C1C[C@@H]2[C@@H](CC[C@H]([C@@H]1O)O2)Br
C8H13BrO2
C1CC2C(CCC(C1O)O2)Br
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
null
null
null
InChI=1S/C15H11FN4O3S/c16-12-5-7-18-14(9-12)24(22,23)20-13(6-8-19-20)10-1-3-11(4-2-10)15(17)21/h1-9H,(H2,17,21)
AGMKGPTWXQGQAJ-UHFFFAOYSA-N
NC(=O)C1=CC=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=CC(F)=CC=N1
C15H11FN4O3S
NC(=O)C1=CC=C(C=C1)C1=CC=NN1S(=O)(=O)C1=CC(F)=CC=N1
null
4-{1-[(4-fluoropyridin-2-yl)sulfonyl]-1H-pyrazol-5-yl}benzamide
null
null
null
InChI=1S/C18H16N4O3S/c1-2-3-8-22-10-7-5-4-6-9(10)14-11(16(22)23)13-12(17(24)25-14)15(19)21-18(26)20-13/h4-7H,2-3,8H2,1H3,(H3,19,20,21,26)
AGMLZXKIJVJGHS-UHFFFAOYSA-N
CCCCN1C(=O)C2=C(OC(=O)C3=C2NC(=S)N=C3N)C2=CC=CC=C12
C18H16N4O3S
null
null
6-amino-17-butyl-4-sulfanylidene-9-oxa-3,5,17-triazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),5,11,13,15-hexaene-8,18-dione
null
null
null
InChI=1S/C20H20F2N2O4S2/c1-5-11-8-7-9-12-13(19(29-16(11)12)30-20(21)22)14-15(28-10(3)25)17(27-4)23-24(6-2)18(14)26/h7-9,20H,5-6H2,1-4H3
AGMOAJGWMQFILY-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(C)=O)=C(C2=C(SC(F)F)SC3=C(CC)C=CC=C23)C1=O
C20H20F2N2O4S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-7-ethyl-1-benzothiophen-3-yl}-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C21H14F10IN3O3S/c1-3-39(37,38)17-15(33-14-5-4-13(32)9-35(14)17)34(2)16(36)10-6-11(18(22,23)20(26,27)28)8-12(7-10)19(24,25)21(29,30)31/h4-9H,3H2,1-2H3
AGMUNIHFTMRBRZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(I)=CN12)N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
C21H14F10IN3O3S
null
null
N-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-N-methyl-3,5-bis(1,1,2,2,2-pentafluoroethyl)benzamide
null
null
null
InChI=1S/C12H12O4/c1-3-4-12(14)16-11-7-10(15-2)6-5-9(11)8-13/h3-8H,1-2H3/b4-3+
AGMXIKGKZWPSQE-ONEGZZNKSA-N
COC1=CC(OC(=O)\C=C\C)=C(C=O)C=C1
C12H12O4
null
null
2-formyl-5-methoxyphenyl (2E)-but-2-enoate
null
null
null
InChI=1S/C21H22N4O4/c26-18(25-29)11-6-12-22-19(27)13-17-21(28)24-16-10-5-4-9-15(16)20(23-17)14-7-2-1-3-8-14/h1-5,7-10,17,29H,6,11-13H2,(H,22,27)(H,24,28)(H,25,26)/t17-/m0/s1
AGMXQXJRIFEMDX-KRWDZBQOSA-N
C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=CC=CC=C32)CC(=O)NCCCC(=O)NO
C21H22N4O4
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)CC(=O)NCCCC(=O)NO
N-hydroxy-4-[[2-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]butanamide
N-hydroxy-4-{2-[(3S)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}butanamide
null
null
null
InChI=1S/C64H93N17O21/c1-8-30(3)51(61(99)71-29-47(84)76-44(25-49(87)88)59(97)78-42(23-35-16-18-37(82)19-17-35)58(96)73-33(6)55(93)79-45(63(101)102)26-50(89)90)81-60(98)43(24-36-27-69-40-14-11-10-13-38(36)40)75-46(83)28-70-53(91)32(5)72-57(95)41(15-12-22-68-64(66)67)77-54(92)34(7)74-62(100)52(31(4)9-2)80-56(94)39(65)20-...
AGMYWVKJLIRXGU-ITMCJOICSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C64H93N17O21
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]acetamido}-3-carboxypropanamido]-3-(4-hydroxyphenyl)propana...
null
null
null
InChI=1S/C15H17ClO/c16-14-7-3-6-13-12(14)9-8-10-4-1-2-5-11(10)15(13)17/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11-/m1/s1
AGMZMXZZRZAHOO-GHMZBOCLSA-N
[H][C@]12CCCC[C@@]1([H])C(=O)C1=CC=CC(Cl)=C1CC2
C15H17ClO
[H]C12CCCCC1([H])C(=O)C1=CC=CC(Cl)=C1CC2
null
(1R,11R)-7-chlorotricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one
null
null
null
InChI=1S/C9H8BrN5S.ClH/c10-6-1-2-8-12-3-7(15(8)5-6)4-13-14-9(11)16;/h1-5H,(H3,11,14,16);1H
AGNBKAYANSYCHP-UHFFFAOYSA-N
Cl.NC(=S)NN=CC1=CN=C2C=CC(Br)=CN12
C9H9BrClN5S
null
null
[({6-bromoimidazo[1,2-a]pyridin-3-yl}methylidene)amino]thiourea hydrochloride
null
null
null
InChI=1S/C50H30N2O2S/c1-3-15-39-31(11-1)13-9-17-41(39)33-25-35(29-37(27-33)49-51-43-19-5-7-21-45(43)53-49)47-23-24-48(55-47)36-26-34(42-18-10-14-32-12-2-4-16-40(32)42)28-38(30-36)50-52-44-20-6-8-22-46(44)54-50/h1-30H
AGNFDYJVZAICNB-UHFFFAOYSA-N
O1C2=CC=CC=C2N=C1C1=CC(=CC(=C1)C1=CC=CC2=C1C=CC=C2)C1=CC=C(S1)C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=CC=CC2=C1C=CC=C2
C50H30N2O2S
O1C2=CC=CC=C2N=C1C1=CC(=CC(=C1)C1=CC=CC2=C1C=CC=C2)C1=CC=C(S1)C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=CC=CC2=C1C=CC=C2
null
2-(3-{5-[3-(1,3-benzoxazol-2-yl)-5-(naphthalen-1-yl)phenyl]thiophen-2-yl}-5-(naphthalen-1-yl)phenyl)-1,3-benzoxazole
null
null
null
InChI=1S/C21H18BrF2N5O4S/c1-3-31-17-6-4-5-16(29-21(30)28(2)26-27-29)13(17)10-32-18-8-7-12(9-14(18)22)15-11-34-20(25-15)33-19(23)24/h4-9,11,19H,3,10H2,1-2H3
AGNKCWBTCSFNLP-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=CSC(OC(F)F)=N1
C21H18BrF2N5O4S
null
null
1-[2-({2-bromo-4-[2-(difluoromethoxy)-1,3-thiazol-4-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H21F3N8O2S/c1-33(2)21-16(10-9-14(11-28)29-21)19-20(24(25,26)27)38-22(30-19)37-12-17-15(13-7-8-13)5-4-6-18(17)35-23(36)34(3)31-32-35/h4-6,9-10,13H,7-8,12H2,1-3H3
AGNKVRWPFYZCNX-UHFFFAOYSA-N
CN(C)C1=C(C=CC(=N1)C#N)C1=C(SC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=N1)C(F)(F)F
C24H21F3N8O2S
null
null
5-(2-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)-1,3-thiazol-4-yl)-6-(dimethylamino)pyridine-2-carbonitrile
null
null
null
InChI=1S/C24H20ClF4N5OS/c1-12-8-18(25)22(30-14(12)3)15-10-19(26)21(9-13(15)2)36-11-16-17(24(27,28)29)6-5-7-20(16)34-23(35)33(4)31-32-34/h5-10H,11H2,1-4H3
AGNMXADMRCIAIK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(C)=C2)C2=C(Cl)C=C(C)C(C)=N2)C(=CC=C1)C(F)(F)F
C24H20ClF4N5OS
null
null
1-[2-({[4-(3-chloro-5,6-dimethylpyridin-2-yl)-2-fluoro-5-methylphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H27FN2O4/c1-15(2)19-13-28-20(12-27-19)23(32-25(30)31-14-17-9-5-4-6-10-17)22(24(28)29)21-16(3)8-7-11-18(21)26/h4-11,15,19-20,27H,12-14H2,1-3H3
AGNNWZROTCBSDX-UHFFFAOYSA-N
CC(C)C1CN2C(CN1)C(OC(=O)OCC1=CC=CC=C1)=C(C2=O)C1=C(C)C=CC=C1F
C25H27FN2O4
null
null
benzyl 7-(2-fluoro-6-methylphenyl)-6-oxo-3-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl carbonate
null
null
null
InChI=1S/C22H22ClIN2O5/c1-6-26-20(27)17(18(19(24)25-26)30-21(28)31-22(2,3)4)16-13-8-7-9-14(23)12(13)10-11-15(16)29-5/h7-11H,6H2,1-5H3
AGNQSSCPVBLRBX-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(OC)C=CC2=C1C=CC=C2Cl
C22H22ClIN2O5
null
null
tert-butyl 5-(5-chloro-2-methoxynaphthalen-1-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C42H25NO3/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)43(34-13-8-16-38-40(34)31-11-4-6-14-35(31)44-38)29-21-23-37-33(25-29)30-22-24-39-41(42(30)46-37)32-12-5-7-15-36(32)45-39/h1-25H
AGNSNFTUYALHAY-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2OC3=C(C=CC4=C3C3=CC=CC=C3O4)C2=C1
C42H25NO3
O1C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2OC3=C(C=CC4=C3C3=CC=CC=C3O4)C2=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-9,20-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-amine
null
null
null
InChI=1S/C16H13BrClN3O2S/c17-5-2-6-24-16(9-19)10-22-12-3-1-4-13(14(12)16)23-15-20-7-11(18)8-21-15/h1,3-4,7-8H,2,5-6,10H2
AGNTYJNOIAJKEY-UHFFFAOYSA-N
ClC1=CN=C(OC2=C3C(OCC3(SCCCBr)C#N)=CC=C2)N=C1
C16H13BrClN3O2S
null
null
3-[(3-bromopropyl)sulfanyl]-4-[(5-chloropyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-3-carbonitrile
null
null
null
InChI=1S/C23H25F2N5O2/c1-15-5-16(23(2)13-29(3-4-32-23)21-11-31-12-21)7-19(6-15)27-22-26-14-30(28-22)20-9-17(24)8-18(25)10-20/h5-10,14,21H,3-4,11-13H2,1-2H3,(H,27,28)/t23-/m1/s1
AGNWQRVFHJVGDA-HSZRJFAPSA-N
CC1=CC(=CC(=C1)NC2=NN(C=N2)C3=CC(=CC(=C3)F)F)[C@]4(CN(CCO4)C5COC5)C
C23H25F2N5O2
CC1=CC(=CC(=C1)NC2=NN(C=N2)C3=CC(=CC(=C3)F)F)C4(CN(CCO4)C5COC5)C
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(2S)-2-methyl-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
1-(3,5-difluorophenyl)-N-{3-methyl-5-[(2S)-2-methyl-4-(oxetan-3-yl)morpholin-2-yl]phenyl}-1H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C24H25FN4O3S/c1-14(2)23-22(33-5)12-21(32-23)16-9-10-20(18(25)11-16)31-13-17-15(3)7-6-8-19(17)29-24(30)28(4)26-27-29/h6-12,14H,13H2,1-5H3
AGNXTMPRJXRTSK-UHFFFAOYSA-N
CSC1=C(OC(=C1)C1=CC(F)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1)C(C)C
C24H25FN4O3S
null
null
1-[2-({2-fluoro-4-[4-(methylsulfanyl)-5-(propan-2-yl)furan-2-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C18H15P.C6H8N2S.C2H3N.Cl.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-3-5(2)8-6(9)7-4;1-2-3;;/h2*1-15H;3,7H,1-2H3;1H3;;/q;;;;-1;+1
AGOBRXWZJZYZDS-UHFFFAOYSA-N
CC#N.CC1=CC(C)=NC(N1)=[S][Cu+]([Cl-])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:6,17,19,24,26,31,33,39,41,46,48,53,55,t:3,15,22,29,37,44,51,(5.64,,;7.18,,;8.72,,;7.65,1.54,;6.56,2.63,;5.07,2.23,;3.99,3.32,;2.5,2.92,;4.38,4.81,;5.87,5.21,;6.96,4.12,;6.27,6.69,;6.67,8.18,;7.07,9...
C44H41ClCuN3P2S
null
null
null
null
null
null
InChI=1S/C45H28N4S/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)32-19-7-9-20-37(32)49-38-26-40-35(31-18-8-10-21-39(31)50-40)25-34(38)36-24-30-17-11-16-27-22-23-33(41(27)30)42(36)49/h1-21,24-26H,22-23H2
AGOCTYAROKNAPC-UHFFFAOYSA-N
C1CC2=C3N(C4=CC5=C(C=C4C3=CC3=CC=CC1=C23)C1=CC=CC=C1S5)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C45H28N4S
C1CC2=C3N(C4=CC5=C(C=C4C3=CC3=CC=CC1=C23)C1=CC=CC=C1S5)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-thia-3-azaheptacyclo[17.6.1.0²,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²³,²⁶]hexacosa-1,4,6(14),8,10,12,15,17,19,21,23(26)-undecaene
null
null
null
InChI=1S/C23H25ClN8O4/c24-15-2-1-14(12-28-21(33)11-25)18(9-15)32-19(10-17(30-32)22(26)34)23(35)29-16-3-4-20(27-13-16)31-5-7-36-8-6-31/h1-4,9-10,13H,5-8,11-12,25H2,(H2,26,34)(H,28,33)(H,29,35)
AGOFSAIISHBUDJ-UHFFFAOYSA-N
NCC(=O)NCC1=C(C=C(Cl)C=C1)N1N=C(C=C1C(=O)NC1=CN=C(C=C1)N1CCOCC1)C(N)=O
C23H25ClN8O4
null
null
1-{2-[(2-aminoacetamido)methyl]-5-chlorophenyl}-N5-[6-(morpholin-4-yl)pyridin-3-yl]-1H-pyrazole-3,5-dicarboxamide
null
null
null
InChI=1S/C22H21Cl2F4N3O2/c1-3-5-31(6-4-2)21(32)19-10-18(30-33-19)13-8-14(17(25)9-15(13)23)20-16(24)7-12(11-29-20)22(26,27)28/h7-9,11,19H,3-6,10H2,1-2H3
AGOJEZZHBCBRGA-UHFFFAOYSA-N
CCCN(CCC)C(=O)C1CC(=NO1)C1=C(Cl)C=C(F)C(=C1)C1=C(Cl)C=C(C=N1)C(F)(F)F
C22H21Cl2F4N3O2
null
null
3-{2-chloro-5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-fluorophenyl}-N,N-dipropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C23H17N3/c1-16-12-13-21-18(14-16)15-20-22(17-8-4-2-5-9-17)25-26(23(20)24-21)19-10-6-3-7-11-19/h2-15H,1H3
AGOJHGQQTKFGEO-UHFFFAOYSA-N
CC1=CC=C2N=C3N(N=C(C3=CC2=C1)C1=CC=CC=C1)C1=CC=CC=C1
C23H17N3
CC1=CC2=CC3=C(N=C2C=C1)N(N=C3C4=CC=CC=C4)C5=CC=CC=C5
6-methyl-1,3-diphenylpyrazolo[3,4-b]quinoline
6-methyl-1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0000304","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C39H32F3N5O/c40-39(41,42)33-25-43-21-18-31(33)35-32-24-30(46-23-20-37(36(46)48)19-22-44-26-37)16-17-34(32)47(45-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,44H,19-20,22-23,26H2/t37-/m0/s1
AGOKNZIYWIFYEY-QNGWXLTQSA-N
C1CNC[C@@]12CCN(C2=O)C3=CC4=C(C=C3)N(N=C4C5=C(C=NC=C5)C(F)(F)F)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8
C39H32F3N5O
C1CNCC12CCN(C2=O)C3=CC4=C(C=C3)N(N=C4C5=C(C=NC=C5)C(F)(F)F)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8
(5S)-2-[3-[3-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
(5S)-2-{3-[3-(trifluoromethyl)pyridin-4-yl]-1-(triphenylmethyl)-1H-indazol-5-yl}-2,7-diazaspiro[4.4]nonan-1-one
null
null
null
InChI=1S/C21H20Cl2N2O/c22-19-9-5-17(6-10-19)3-1-13-24-15-16-25(21(24)26)14-2-4-18-7-11-20(23)12-8-18/h1-12H,13-16H2/b3-1+,4-2+
AGOLSQSHZCVSCX-ZPUQHVIOSA-N
ClC1=CC=C(\C=C\CN2CCN(C\C=C\C3=CC=C(Cl)C=C3)C2=O)C=C1
C21H20Cl2N2O
null
null
1,3-bis[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl]imidazolidin-2-one
null
null
null
InChI=1S/C11H18N2O/c1-3-11(4-2,9-12)10(14)13-7-5-6-8-13/h3-8H2,1-2H3
AGONCLQFNPTHLA-UHFFFAOYSA-N
CCC(CC)(C#N)C(=O)N1CCCC1
C11H18N2O
CCC(CC)(C#N)C(=O)N1CCCC1
2-ethyl-2-(pyrrolidine-1-carbonyl)butanenitrile
2-ethyl-2-(pyrrolidine-1-carbonyl)butanenitrile
null
null
null
InChI=1S/C18H22O6S/c1-3-8-25-11-12(19)10-23-14-6-5-7-15-17(14)13(20)9-16(24-15)18(21)22-4-2/h5-7,9,12,19H,3-4,8,10-11H2,1-2H3
AGOOHAZIWZLANS-UHFFFAOYSA-N
CCCSCC(COC1=CC=CC2=C1C(=O)C=C(O2)C(=O)OCC)O
C18H22O6S
CCCSCC(COC1=CC=CC2=C1C(=O)C=C(O2)C(=O)OCC)O
ethyl 5-(2-hydroxy-3-propylsulfanylpropoxy)-4-oxochromene-2-carboxylate
ethyl 5-[2-hydroxy-3-(propylsulfanyl)propoxy]-4-oxo-4H-chromene-2-carboxylate
{"alternativeParents":["CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003862","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000144","...
null
null
InChI=1S/C20H23ClO/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)11-8-17-6-9-18(21)10-7-17/h6-11,19,22H,1-5H3/b11-8+/t19-/m1/s1
AGOQTGJQWWYOMH-UFUQCMIWSA-N
CC1=C(C)C(C)=C([C@H](O)\C=C\C2=CC=C(Cl)C=C2)C(C)=C1C
C20H23ClO
CC1=C(C)C(C)=C(C(O)C=CC2=CC=C(Cl)C=C2)C(C)=C1C
(E,1R)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-ol
(1R,2E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-ol
{"alternativeParents":["CHEMONTID:0002754","CHEMONTID:0000037","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C18H16N6O2S/c19-18-22-17-9-14(6-7-24(17)23-18)15-8-16(12-20-11-15)27(25,26)21-10-13-4-2-1-3-5-13/h1-9,11-12,21H,10H2,(H2,19,23)
AGOVQMAPVNSPIZ-UHFFFAOYSA-N
NC1=NN2C=CC(=CC2=N1)C1=CN=CC(=C1)[S](=O)(=O)NCC1=CC=CC=C1
C18H16N6O2S
Nc1nc2cc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)ccn2n1
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-benzylpyridine-3-sulfonamide
5-{2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-N-benzylpyridine-3-sulfonamide
{"alternativeParents":["CHEMONTID:0001861","CHEMONTID:0000314","CHEMONTID:0001585","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000326","intermediateNodes":[],"kingdom":"CHEMONT...
{"wo":1}
null
InChI=1S/C8H12.2C3H8P.Al.2Cl.Ir/c1-2-4-6-8-7-5-3-1;2*1-4(2)3;;;;/h1-2,7-8H,3-6H2;2*1H2,2-3H3;;;;/q;2*-1;+3;2*-1;+1/b2-1-,8-7-;;;;;;
AGOWRHCZONXKJV-IVCCQKQOSA-N
C[P]1(C)[CH2-][Al+3]([Cl-])([Cl-])[CH2-][P](C)(C)[Ir+]1123[CH]4=[CH]1CC[CH]2=[CH]3CC4
C14H28AlCl2IrP2
C[P]1(C)[CH2-][Al+3]([Cl-])([Cl-])[CH2-][P](C)(C)[Ir+]1123[CH]4=[CH]1CC[CH]2=[CH]3CC4
null
null
null
null
null
InChI=1S/C48H73N13O16/c1-5-24(4)39(60-42(70)27(13-15-34(50)62)54-40(68)26(49)18-23(2)3)46(74)57-30(20-35(51)63)44(72)55-28(14-16-38(66)67)41(69)58-31(21-36(52)64)47(75)61-17-9-12-33(61)45(73)56-29(19-25-10-7-6-8-11-25)43(71)59-32(48(76)77)22-37(53)65/h6-8,10-11,23-24,26-33,39H,5,9,12-22,49H2,1-4H3,(H2,50,62)(H2,51,63)(...
AGOWWMWQHUIGBU-YABMEEEVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C48H73N13O16
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-{[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H22BrClF2N4O2/c1-33-23(32)28-15-6-8-31(9-7-15)12-20-21(16-4-3-14(26)11-18(16)25)30-22(29-20)13-2-5-17(24)19(27)10-13/h2-5,10-11,15H,6-9,12H2,1H3,(H,28,32)(H,29,30)
AGPBLCUMQZVNIN-UHFFFAOYSA-N
COC(=O)NC1CCN(CC2=C(NC(=N2)C2=CC(F)=C(Br)C=C2)C2=C(Cl)C=C(F)C=C2)CC1
C23H22BrClF2N4O2
null
null
methyl N-(1-{[2-(4-bromo-3-fluorophenyl)-5-(2-chloro-4-fluorophenyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)carbamate
null
null
null
InChI=1S/C28H36F3NOS2/c1-6-8-9-13-26(20(3)7-2)35-27(32-22-11-10-12-23(18-22)33-5)16-17-34-24-15-14-21(4)25(19-24)28(29,30)31/h10-12,14-20,26H,6-9,13H2,1-5H3/b17-16+,32-27?
AGPFQLAVGQKXQB-CYYQJENWSA-N
CCCCCC(SC(\C=C\SC1=CC(=C(C)C=C1)C(F)(F)F)=NC1=CC(OC)=CC=C1)C(C)CC
C28H36F3NOS2
null
null
(2E)-N-(3-methoxyphenyl)-3-{[4-methyl-3-(trifluoromethyl)phenyl]sulfanyl}-1-[(3-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H24N2O4/c1-32-21-14-12-20(13-15-21)28-17-22(27(31)33-2)25(18-8-4-3-5-9-18)29-23-11-7-6-10-19(23)16-24(29)26(28)30/h3-16,22,25H,17H2,1-2H3/t22-,25+/m0/s1
AGPMWSWYRPQNPC-QEFGTAAISA-N
COC(=O)[C@H]1CN(C2=CC=C(OC)C=C2)C(=O)C2=CC3=CC=CC=C3N2[C@@H]1C1=CC=CC=C1
C27H24N2O4
COC(=O)C1CN(C2=CC=C(OC)C=C2)C(=O)C2=CC3=CC=CC=C3N2C1C1=CC=CC=C1
null
methyl (4S,5S)-2-(4-methoxyphenyl)-1-oxo-5-phenyl-1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indole-4-carboxylate
null
null
null
InChI=1S/C23H18Cl2N2O3/c1-3-12-30-21-11-8-15(13-18(21)25)17-6-4-5-7-19(17)27-23(28)22(29-2)20-10-9-16(24)14-26-20/h1,4-11,13-14,22H,12H2,2H3,(H,27,28)
AGPMWUUYRMPSFI-UHFFFAOYSA-N
COC(C(=O)NC1=C(C=CC=C1)C1=CC(Cl)=C(OCC#C)C=C1)C1=CC=C(Cl)C=N1
C23H18Cl2N2O3
null
null
N-[3'-chloro-4'-(prop-2-yn-1-yloxy)-[1,1'-biphenyl]-2-yl]-2-(5-chloropyridin-2-yl)-2-methoxyacetamide
null
null
null
InChI=1S/C16H13ClN2O3S/c1-22-15-8-4-2-6-12(15)14-10-11-19(18-14)23(20,21)16-9-5-3-7-13(16)17/h2-11H,1H3
AGPQHBUHLYHHAQ-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C=C1)[S](=O)(=O)C1=C(Cl)C=CC=C1
C16H13ClN2O3S
null
null
1-(2-chlorobenzenesulfonyl)-3-(2-methoxyphenyl)-1H-pyrazole
null
null
null
InChI=1S/C8H11N3O2/c1-6-10-5-3-4-7(10)9-11(6)8(12)13-2/h1,3-5H2,2H3
AGPVTVHIZJEZOQ-UHFFFAOYSA-N
COC(=O)N1N=C2CCCN2C1=C
C8H11N3O2
null
null
methyl 3-methylidene-2H,3H,5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-2-carboxylate
null
null
null
InChI=1S/C21H23F3N4OS2/c1-27-19(16-7-12-30-14-16)25-26-20(27)31-11-2-8-28-9-10-29-18(13-28)15-3-5-17(6-4-15)21(22,23)24/h3-7,12,14,18H,2,8-11,13H2,1H3
AGPVWRLINFFKSF-UHFFFAOYSA-N
CN1C(SCCCN2CCOC(C2)C2=CC=C(C=C2)C(F)(F)F)=NN=C1C1=CSC=C1
C21H23F3N4OS2
Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccsc1
4-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
4-(3-{[4-methyl-5-(thiophen-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-2-[4-(trifluoromethyl)phenyl]morpholine
null
null
null
InChI=1S/C14H11N5O3.C5H11N/c1-8-12(7-15)14(20)16-9(2)13(8)18-17-10-4-3-5-11(6-10)19(21)22;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,16,20);6H,1-5H2
AGPWLDMLIAYOCB-UHFFFAOYSA-N
C1CCNCC1.CC1=C(N=NC2=CC(=CC=C2)[N](=O)=O)C(C)=C(C#N)C(=O)N1
C19H22N6O3
null
null
4,6-dimethyl-5-[2-(3-nitrophenyl)diazen-1-yl]-2-oxo-1,2-dihydropyridine-3-carbonitrile; piperidine
null
null
null
InChI=1S/C22H20N2O6/c1-3-29-21(27)19(25)23-17-7-5-13-10-16-12-18(24-20(26)22(28)30-4-2)8-6-14(16)9-15(13)11-17/h5-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)
AGPXMXBUSOAYLU-UHFFFAOYSA-N
CCOC(=O)C(=O)NC1=CC2=CC3=C(C=C(NC(=O)C(=O)OCC)C=C3)C=C2C=C1
C22H20N2O6
null
null
ethyl {[6-(2-ethoxy-2-oxoacetamido)anthracen-2-yl]carbamoyl}formate
null
null
null
InChI=1S/C22H22BrN5O2S2/c1-22(2,3)30-15-8-5-7-14(11-15)18-13-32-20(24-18)31-12-16-17(23)9-6-10-19(16)28-21(29)27(4)25-26-28/h5-11,13H,12H2,1-4H3
AGQDGONDLPGNKO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=NC(=CS2)C2=CC(OC(C)(C)C)=CC=C2)C(Br)=CC=C1
C22H22BrN5O2S2
null
null
1-{3-bromo-2-[({4-[3-(tert-butoxy)phenyl]-1,3-thiazol-2-yl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H26FN5O3S2/c1-2-6-27(35-38-17-21-18-40(36,37)14-13-31-21)24-15-25-28(16-26(24)30)32-19-33-29(25)34-20-9-11-23(12-10-20)39-22-7-4-3-5-8-22/h3-5,7-12,15-16,19,21,31H,13-14,17-18H2,1H3,(H,32,33,34)/b35-27+/t21-/m0/s1
AGQGIJNQKKWLTB-PPHRLHPFSA-N
CC#C\C(=N/OC[C@H]1C[S](=O)(=O)CCN1)C1=CC2=C(C=C1F)N=CN=C2NC1=CC=C(SC2=CC=CC=C2)C=C1
C29H26FN5O3S2
null
null
(3S)-3-({[(E)-[1-(7-fluoro-4-{[4-(phenylsulfanyl)phenyl]amino}quinazolin-6-yl)but-2-yn-1-ylidene]amino]oxy}methyl)-1λ⁶-thiomorpholine-1,1-dione
null
null
null