Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C28H33FN6O6/c1-6-7-12-33(2)16-24(37)34(3)18-9-8-17(21(29)14-18)13-23(36)27-31-26(28(39)41-5)32-35(27)22-11-10-19(40-4)15-20(22)25(30)38/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H2,30,38)
AOSAXANVZAQUGF-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC(F)=C(CC(=O)C2=NC(=NN2C2=C(C=C(OC)C=C2)C(N)=O)C(=O)OC)C=C1
C28H33FN6O6
CCCCN(C)CC(=O)N(C)C1=CC(F)=C(CC(=O)C2=NC(=NN2C2=C(C=C(OC)C=C2)C(N)=O)C(=O)OC)C=C1
null
methyl 5-[2-(4-{2-[butyl(methyl)amino]-N-methylacetamido}-2-fluorophenyl)acetyl]-1-(2-carbamoyl-4-methoxyphenyl)-1H-1,2,4-triazole-3-carboxylate
null
null
null
InChI=1S/C30H29N3O2/c1-35-30(34)32-31-26-18-16-21-11-5-6-12-23(21)29(26)33-27-14-8-7-13-24(27)25-17-15-22(19-28(25)33)20-9-3-2-4-10-20/h5-8,11-20,31H,2-4,9-10H2,1H3,(H,32,34)
AOSBZQMGPOMERQ-UHFFFAOYSA-N
COC(=O)NNC1=C(N2C3=CC=CC=C3C3=CC=C(C=C23)C2CCCCC2)C2=C(C=CC=C2)C=C1
C30H29N3O2
null
null
N'-[1-(2-cyclohexyl-9H-carbazol-9-yl)naphthalen-2-yl]methoxycarbohydrazide
null
null
null
InChI=1S/C12H15F3N4OS/c1-6-5-16-18-8(6)19(10(20)12(13,14)15)17-7(9(18)21)11(2,3)4/h5,9,21H,1-4H3
AOSFITIOLPJIGC-UHFFFAOYSA-N
CC1=C2N(N=C1)C(S)C(=NN2C(=O)C(F)(F)F)C(C)(C)C
C12H15F3N4OS
null
null
1-{3-tert-butyl-8-methyl-4-sulfanyl-1H,4H-pyrazolo[3,2-c][1,2,4]triazin-1-yl}-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C18H15BrN2O3S2/c1-24-13-4-6-14(7-5-13)26(22,23)21-10-11-2-3-12(20)8-15(11)18-16(21)9-17(19)25-18/h2-9H,10,20H2,1H3
AOSGNWCWRGUKSJ-UHFFFAOYSA-N
COC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=C(C=C3)N)C4=C2C=C(S4)Br
C18H15BrN2O3S2
COC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=C(C=C3)N)C4=C2C=C(S4)Br
2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinolin-8-amine
2-bromo-4-(4-methoxybenzenesulfonyl)-4H,5H-thieno[3,2-c]isoquinolin-8-amine
null
null
null
InChI=1S/C20H26ClN3O3S/c1-3-4-5-7-15-19(21)23-16(20(26)24(15)10-6-11-28-2)17(25)14-12-22-27-18(14)13-8-9-13/h12-13H,3-11H2,1-2H3
AOSHHSXDBJPIOP-UHFFFAOYSA-N
CCCCCC1=C(Cl)N=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1CCCSC
C20H26ClN3O3S
null
null
5-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-[3-(methylsulfanyl)propyl]-6-pentyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C21H25Cl2NOS/c1-6-26-17-10-24-9-13(2)18(17)21(11-25-12-21)19-15(22)7-14(8-16(19)23)20(3,4)5/h7-10H,6,11-12H2,1-5H3
AOSOOCJHMWVJOX-UHFFFAOYSA-N
CCSC1=CN=CC(C)=C1C1(COC1)C1=C(Cl)C=C(C=C1Cl)C(C)(C)C
C21H25Cl2NOS
null
null
4-[3-(4-tert-butyl-2,6-dichlorophenyl)oxetan-3-yl]-3-(ethylsulfanyl)-5-methylpyridine
null
null
null
InChI=1S/C16H23NO3/c1-3-20-16(18)14-11-19-10-9-15(14)17-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11H2,1-2H3/t12-,14?,15?/m0/s1
AOSVIBYJADLZPM-GRTSSRMGSA-N
CCOC(=O)C1COCCC1N[C@@H](C)C2=CC=CC=C2
C16H23NO3
CCOC(=O)C1COCCC1NC(C)C2=CC=CC=C2
ethyl 4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate
ethyl 4-{[(1S)-1-phenylethyl]amino}oxane-3-carboxylate
null
null
null
InChI=1S/C20H16ClF2N5O3S/c1-3-30-19-24-17(18(23)32-19)11-7-8-16(13(21)9-11)31-10-12-14(22)5-4-6-15(12)28-20(29)27(2)25-26-28/h4-9H,3,10H2,1-2H3
AOSWEFBEEPFZHI-UHFFFAOYSA-N
CCOC1=NC(=C(F)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C20H16ClF2N5O3S
null
null
1-(2-{[2-chloro-4-(2-ethoxy-5-fluoro-1,3-thiazol-4-yl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24N2.2C8H7F.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2-7-3-5-8(9)6-4-7;/h7-12H,1-6H3;2*2-6H,1H2;/q-2;;;+2
AOTAPKOVTVVOKA-UHFFFAOYSA-N
CC1=CC(C)=C(N2C=CN(C3=C(C)C=C(C)C=C3C)[C--]2=[Ni++]234[CH2]=[CH]2C2=CC=C(F)C=C2)C(C)=C1.FC1=CC=C(C=C1)[CH]3=[CH2]4 |c:7,10,16,23,31,35,40,42,46,t:1,4,13,26,28,38,(13.58,4.52,;12.35,3.81,;12.36,2.27,;11.02,1.5,;11.02,.07,;9.69,2.27,;8.33,1.85,;7.79,.28,;6.1,.28,;5.62,1.85,;4.28,2.31,;4.28,.77,;5.51,.06,;2.94,,;1.61,.77,...
C37H38F2N2Ni
null
null
2-[1,4-bis(4-fluorophenyl)-3-nickelaspiro[2.2]penta-1,4-diene-3,3-bis(ylium)-3-ylidene]-1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazole-2,2-diuide
null
null
null
InChI=1S/C22H34N2O7Si/c1-21(2,3)30-20(26)23-13-15-12-18(31-32(8,9)22(4,5)6)16(24(27)28)10-14(15)11-17(23)19(25)29-7/h10,12,17H,11,13H2,1-9H3/t17-/m0/s1
AOTAYHJTWLYZAA-KRWDZBQOSA-N
CC(C)(C)OC(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)OC)[N+](=O)[O-])O[Si](C)(C)C(C)(C)C
C22H34N2O7Si
CC(C)(C)OC(=O)N1CC2=CC(=C(C=C2CC1C(=O)OC)[N+](=O)[O-])O[Si](C)(C)C(C)(C)C
2-O-tert-butyl 3-O-methyl (3S)-7-[tert-butyl(dimethyl)silyl]oxy-6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
2-tert-butyl 3-methyl (3S)-7-[(tert-butyldimethylsilyl)oxy]-6-nitro-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxylate
null
null
null
InChI=1S/C70H47N3OS/c1-6-23-48(24-7-1)57-42-44-64(69-68(57)62-36-18-20-39-66(62)74-69)73(53-31-14-5-15-32-53)63-43-41-56(58-33-16-17-34-59(58)63)49-45-54(71(50-25-8-2-9-26-50)51-27-10-3-11-28-51)47-55(46-49)72(52-29-12-4-13-30-52)65-38-22-37-61-60-35-19-21-40-67(60)75-70(61)65/h1-47H
AOTGMBYNZGEOGH-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4OC3=C(C=C2)N(C5=CC=CC=C5)C6=CC=C(C7=CC=CC=C76)C8=CC(=CC(=C8)N(C9=CC=CC=C9)C1=CC=CC2=C1SC1=CC=CC=C21)N(C1=CC=CC=C1)C1=CC=CC=C1
C70H47N3OS
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4OC3=C(C=C2)N(C5=CC=CC=C5)C6=CC=C(C7=CC=CC=C76)C8=CC(=CC(=C8)N(C9=CC=CC=C9)C1=CC=CC2=C1SC1=CC=CC=C21)N(C1=CC=CC=C1)C1=CC=CC=C1
3-N-dibenzothiophen-4-yl-1-N,1-N,3-N-triphenyl-5-[4-(N-(1-phenyldibenzofuran-4-yl)anilino)naphthalen-1-yl]benzene-1,3-diamine
N1,N1,N3-triphenyl-5-{4-[phenyl({3-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl})amino]naphthalen-1-yl}-N3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}benzene-1,3-diamine
null
null
null
InChI=1S/C25H39N3O/c1-20(2)26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)24(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,20,22-24H,6-7,10-19H2,1-2H3
AOTNYJFIAKCVRG-UHFFFAOYSA-N
CC(C)N1CCN(CC1)C1CCN(CC1)C(=O)C(C1CCCC1)C1=CC=CC=C1
C25H39N3O
null
null
2-cyclopentyl-2-phenyl-1-{4-[4-(propan-2-yl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C33H30FN3O5/c1-21-14-31(39)33(32(15-21)42-22(2)38)30(36-20-23-8-4-3-5-9-23)18-28(24-10-6-12-26(34)16-24)29(19-35)25-11-7-13-27(17-25)37(40)41/h3-13,16-17,21,28-29H,14-15,18,20H2,1-2H3
AOTRVCIOUGWGSV-UHFFFAOYSA-N
CC1CC(=O)C(C(CC(C(C#N)C2=CC(=CC=C2)[N](=O)=O)C2=CC(F)=CC=C2)=NCC2=CC=CC=C2)=C(C1)OC(C)=O
C33H30FN3O5
null
null
2-[1-(benzylimino)-4-cyano-3-(3-fluorophenyl)-4-(3-nitrophenyl)butyl]-5-methyl-3-oxocyclohex-1-en-1-yl acetate
null
null
null
InChI=1S/C25H29NO4/c1-5-13-19-15-9-11-17-21(19)26(22-18-12-10-16-20(22)14-6-2)23(24(27)29-7-3)25(28)30-8-4/h5-6,9-12,15-18,23H,1-2,7-8,13-14H2,3-4H3
AOTUNCUNSNAZLL-UHFFFAOYSA-N
CCOC(=O)C(C(=O)OCC)N(C1=CC=CC=C1CC=C)C2=CC=CC=C2CC=C
C25H29NO4
CCOC(=O)C(C(=O)OCC)N(C1=CC=CC=C1CC=C)C2=CC=CC=C2CC=C
diethyl 2-(2-prop-2-enyl-N-(2-prop-2-enylphenyl)anilino)propanedioate
1,3-diethyl 2-{bis[2-(prop-2-en-1-yl)phenyl]amino}propanedioate
null
null
null
InChI=1S/C19H23NO2S2/c1-15(2)19(17-7-5-4-6-8-17)13-23(14-19)20-24(21,22)18-11-9-16(3)10-12-18/h4-12,15H,13-14H2,1-3H3
AOTVAWPTHCNKFE-UHFFFAOYSA-N
CC(C)C1(C[S](C1)=N[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C19H23NO2S2
null
null
4-methyl-N-[3-phenyl-3-(propan-2-yl)-1λ⁴-thietan-1-ylidene]benzene-1-sulfonamide
null
null
null
InChI=1S/C71H118N20O24/c1-9-35(6)57(91-69(112)55(78)37(8)92)70(113)89-48(31-53(97)98)62(105)79-36(7)58(101)83-45(28-50(75)94)67(110)84-43(26-33(2)3)63(106)87-47(30-52(77)96)66(109)81-41(17-11-14-24-73)60(103)88-49(32-54(99)100)68(111)85-44(27-38-19-21-39(93)22-20-38)64(107)80-40(16-10-13-23-72)59(102)86-46(29-51(76)95)...
AOUBYKZEJPTCFD-RDGHVGRQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O
C71H118N20O24
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]-3-carboxypropanamido]propanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]hexanamido]-3-carboxypropanam...
null
null
null
InChI=1S/C13H16ClNO5S/c14-12-4-3-10(6-11(12)13(17)18)21(19,20)15-5-1-2-9(7-15)8-16/h3-4,6,9,16H,1-2,5,7-8H2,(H,17,18)
AOUDKMJSTPKQDG-UHFFFAOYSA-N
OCC1CCCN(C1)[S](=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1
C13H16ClNO5S
C1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)CO
2-chloro-5-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoic acid
2-chloro-5-{[3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzoic acid
{"alternativeparents":["CHEMONTID:0003101","CHEMONTID:0003097","CHEMONTID:0004233","CHEMONTID:0002565","CHEMONTID:0003072","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0003888","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000028...
{"us":1}
null
InChI=1S/C17H14ClFN2O2/c1-11-5-2-3-6-12(11)10-21-16(20-23-17(21)22)9-13-14(18)7-4-8-15(13)19/h2-8H,9-10H2,1H3
AOUHRCHOPFPALM-UHFFFAOYSA-N
CC1=CC=CC=C1CN2C(=NOC2=O)CC3=C(C=CC=C3Cl)F
C17H14ClFN2O2
CC1=CC=CC=C1CN2C(=NOC2=O)CC3=C(C=CC=C3Cl)F
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C19H18BrFN2O3/c1-3-26-18(24)9-15(12-5-4-6-14(7-12)25-2)16(10-22)13-8-17(20)19(21)23-11-13/h4-8,11,15-16H,3,9H2,1-2H3/t15-,16+/m1/s1
AOUHUBOGAFSJKG-CVEARBPZSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(F)C(Br)=C1)C1=CC(OC)=CC=C1
C19H18BrFN2O3
null
null
ethyl (3S,4R)-4-(5-bromo-6-fluoropyridin-3-yl)-4-cyano-3-(3-methoxyphenyl)butanoate
null
null
null
InChI=1S/C26H22ClN5O/c1-26(2,32-19-28-18-30-32)25(31-33-17-22-6-4-3-5-7-22)24-15-12-21(16-29-24)9-8-20-10-13-23(27)14-11-20/h3-7,10-16,18-19H,17H2,1-2H3
AOUMRDHRSKOOPI-UHFFFAOYSA-N
CC(C)(N1C=NC=N1)C(=NOCC1=CC=CC=C1)C1=CC=C(C=N1)C#CC1=CC=C(Cl)C=C1
C26H22ClN5O
null
null
(benzyloxy)(1-{5-[2-(4-chlorophenyl)ethynyl]pyridin-2-yl}-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene)amine
null
null
null
InChI=1S/C18H23N5O6S/c1-30(20,29)11-4-2-3-9-22-17(27)15(21-23(10-8-19)18(22)28)16(26)14-12(24)6-5-7-13(14)25/h20,24H,2-7,9-11H2,1H3
AOUNCAMYQRYWJE-UHFFFAOYSA-N
C[S](=N)(=O)CCCCCN1C(=O)N(CC#N)N=C(C(=O)C2=C(O)CCCC2=O)C1=O
C18H23N5O6S
null
null
2-[6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-4-{5-[imino(methyl)oxo-λ⁶-sulfanyl]pentyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]acetonitrile
null
null
null
InChI=1S/C19H16/c1-15-5-4-6-16(13-15)9-10-17-11-12-18-7-2-3-8-19(18)14-17/h2-14H,1H3/b10-9-
AOUQOOQGYJWGHG-KTKRTIGZSA-N
CC1=CC=CC(\C=C/C2=CC3=C(C=CC=C3)C=C2)=C1
C19H16
CC1=CC=CC(C=CC2=CC3=C(C=CC=C3)C=C2)=C1
null
2-[(Z)-2-(3-methylphenyl)ethenyl]naphthalene
null
null
null
InChI=1S/C24H27N9O2S/c1-31(21(35)14-32-9-3-4-10-32)17-6-5-15(26-13-17)11-20(34)23-27-24(36-2)30-33(23)16-7-8-18-19(12-16)28-29-22(18)25/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H3,25,28,29)
AOUQQJBEKMZOCN-UHFFFAOYSA-N
CSC1=NN(C(=N1)C(=O)CC1=CC=C(C=N1)N(C)C(=O)CN1CCCC1)C1=CC=C2C(N)=NNC2=C1
C24H27N9O2S
null
null
N-(6-{2-[1-(3-amino-1H-indazol-6-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C22H23ClFN3O3S/c1-12-9-19(16(23)10-14(12)21-20(24)13(2)27(3)26-21)30-11-15-17(25-22(31)29-5)7-6-8-18(15)28-4/h6-10H,11H2,1-5H3,(H,25,31)
AOUXYYFSVACFMN-UHFFFAOYSA-N
COC(=S)NC1=C(COC2=CC(C)=C(C=C2Cl)C2=NN(C)C(C)=C2F)C(OC)=CC=C1
C22H23ClFN3O3S
null
null
N-(2-{[2-chloro-4-(4-fluoro-1,5-dimethyl-1H-pyrazol-3-yl)-5-methylphenoxy]methyl}-3-methoxyphenyl)methoxycarbothioamide
null
null
null
InChI=1S/C25H25ClN4O3S/c1-33-18-9-6-16(7-10-18)30-23-19(24(27-30)34-2)12-14-29(25(23)32)21-11-8-17(15-20(21)26)28-13-4-3-5-22(28)31/h6-11,15H,3-5,12-14H2,1-2H3
AOVBASUZQNHXOE-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(SC)C2=C1C(=O)N(CC2)C1=C(Cl)C=C(C=C1)N1CCCCC1=O
C25H25ClN4O3S
COC1=CC=C(C=C1)N1N=C(SC)C2=C1C(=O)N(CC2)C1=C(Cl)C=C(C=C1)N1CCCCC1=O
null
1-{3-chloro-4-[1-(4-methoxyphenyl)-3-(methylsulfanyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}piperidin-2-one
null
null
null
InChI=1S/C36H57N13O14S2/c1-15(28(54)43-19(36(62)63)5-6-25(38)52)42-32(58)22(11-50)46-34(60)27(16(2)51)48-31(57)21(9-26(39)53)45-33(59)24-4-3-7-49(24)35(61)23(13-65)47-30(56)20(8-17-10-40-14-41-17)44-29(55)18(37)12-64/h10,14-16,18-24,27,50-51,64-65H,3-9,11-13,37H2,1-2H3,(H2,38,52)(H2,39,53)(H,40,41)(H,42,58)(H,43,54)(H,...
AOVBLJIQZURDCM-MHGDSOAKSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C36H57N13O14S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C29H22F6N4O3/c1-28(2)14-39(26-21(40)13-18(30)24(25(26)28)15-11-22(31)38-23(32)12-15)20-6-4-3-5-19(20)37-27(41)36-16-7-9-17(10-8-16)42-29(33,34)35/h3-13,40H,14H2,1-2H3,(H2,36,37,41)
AOVDOABPZSHYNE-UHFFFAOYSA-N
CC1(CN(C2=C1C(=C(C=C2O)F)C3=CC(=NC(=C3)F)F)C4=CC=CC=C4NC(=O)NC5=CC=C(C=C5)OC(F)(F)F)C
C29H22F6N4O3
CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cc(F)nc(F)c3)c21
1-[2-[4-(2,6-difluoropyridin-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
3-{2-[4-(2,6-difluoropyridin-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0001935","CHEMONTID:0000211","CHEMONTID:0000284","CHEMONTID:0003971","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002773","CHEMONTID:0004646","CHEMONTID:0004532","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:000...
{"us":1}
null
InChI=1S/C25H26N4O7S/c1-25(2,23(31)32)29-22(30)18-19(27-21(37-18)20-26-10-13-35-20)28(24(29)33)14-17(15-6-4-3-5-7-15)36-16-8-11-34-12-9-16/h3-7,10,13,16-17H,8-9,11-12,14H2,1-2H3,(H,31,32)
AOVHLSODUDHFGP-UHFFFAOYSA-N
CC(C)(N1C(=O)N(CC(OC2CCOCC2)C2=CC=CC=C2)C2=C(SC(=N2)C2=NC=CO2)C1=O)C(O)=O
C25H26N4O7S
CC(C)(N1C(=O)N(CC(OC2CCOCC2)C2=CC=CC=C2)C2=C(SC(=N2)C2=NC=CO2)C1=O)C(O)=O
null
2-methyl-2-{4-[2-(oxan-4-yloxy)-2-phenylethyl]-2-(1,3-oxazol-2-yl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-6-yl}propanoic acid
null
null
null
InChI=1S/C9H17N/c1-6-4-9(2,3)5-7-8(6)10-7/h6-8,10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
AOVHRJANQJKKGV-BIIVOSGPSA-N
[H][C@]12CC(C)(C)C[C@H](C)[C@@]1([H])N2
C9H17N
[H]C12CC(C)(C)CC(C)C1([H])N2
null
(1R,2S,6S)-2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane
null
null
null
InChI=1S/C14H8F5N5/c15-10-5-8(1-2-9(10)14(17,18)19)22-13-11(16)6-20-7-12(13)24-4-3-21-23-24/h1-7H,(H,20,22)
AOVKTWPNJRXWBQ-UHFFFAOYSA-N
FC1=C(NC2=CC(F)=C(C=C2)C(F)(F)F)C(=CN=C1)N1C=CN=N1
C14H8F5N5
null
null
3-fluoro-N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-(1H-1,2,3-triazol-1-yl)pyridin-4-amine
null
null
null
InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-22,24-25,32-34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,24-,25-,28+,29-,30+/m0/s1
AOVNJUKMQOLLCG-ZNZJAUHSSA-N
[H][C@@]1(C[C@]([H])([C@@H](O)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@H](O)C(C)(C)O
C30H48O5
null
null
(1S,3aS,5aR,9aR,9bR,11aS)-1-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
null
null
null
InChI=1S/C20H18N2O4/c1-19(2)20(11-17(23)26-19)13-10-12(24-3)8-9-16(13)25-18-21-14-6-4-5-7-15(14)22(18)20/h4-10H,11H2,1-3H3
AOVQKFJFDCDGGH-UHFFFAOYSA-N
COC1=CC=C2OC3=NC4=CC=CC=C4N3C3(CC(=O)OC3(C)C)C2=C1
C20H18N2O4
null
null
6'-methoxy-2,2-dimethyl-2'-oxa-10',17'-diazaspiro[oxolane-3,9'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadecane]-1'(17'),3',5',7',11',13',15'-heptaen-5-one
null
null
null
InChI=1S/C8H12N3O2/c1-7(2)6(5-9)10(12)8(3,4)11(7)13/h1-4H3
AOVRNHYDLIFVKJ-UHFFFAOYSA-N
CC1(C)N([O])C(C)(C)[N](=O)=C1C#N
C8H12N3O2
CC1(C(=[N+](C(N1[O])(C)C)[O-])C#N)C
1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-carbonitrile
(5-cyano-2,2,4,4-tetramethyl-1-oxo-3,4-dihydro-2H-1λ⁵-imidazol-3-yl)oxidanyl
{"alternativeparents":["CHEMONTID:0002397","CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002490","directparent":"CHEMONTID:0000079","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C25H25F2N3O6S/c1-14(29-37(2,34)35)4-3-9-30-23(17-7-8-19(26)20(27)11-17)28-13-18(24(30)32)25(33)36-22-12-21(31)15-5-6-16(22)10-15/h7-8,11-13,15-16H,3-6,9-10H2,1-2H3
AOVSUNMDVMSPGK-UHFFFAOYSA-N
CC(CCCN1C(=O)C(=CN=C1C1=CC(F)=C(F)C=C1)C(=O)OC1=CC(=O)C2CCC1C2)=N[S](C)(=O)=O
C25H25F2N3O6S
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(3,4-difluorophenyl)-1-[4-(methanesulfonylimino)pentyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C15H17Cl2N5O/c1-4-7-23-22-10(3)9(2)12-13(11-5-6-18-8-19-11)15(17)21-20-14(12)16/h5-6,8-9H,4,7H2,1-3H3
AOVUOSLQCXYKMA-UHFFFAOYSA-N
CCCON=C(C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=NC=NC=C1
C15H17Cl2N5O
CCCON=C(C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=NC=NC=C1
null
{3-[3,6-dichloro-5-(pyrimidin-4-yl)pyridazin-4-yl]butan-2-ylidene}(propoxy)amine
null
null
null
InChI=1S/C26H32ClF2N5O4/c1-5-33(21(17-36-4)11-14-37-18(2)3)24-15-19(10-13-34(24)35)23-9-12-30-25(32-23)31-20-7-6-8-22(16-20)38-26(27,28)29/h6-10,12-13,15-16,18,21H,5,11,14,17H2,1-4H3,(H,30,31,32)
AOVXTIILUHQKKX-UHFFFAOYSA-N
CCN(C(CCOC(C)C)COC)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C26H32ClF2N5O4
null
null
4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-2-{ethyl[1-methoxy-4-(propan-2-yloxy)butan-2-yl]amino}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C20H19NO4.CH2O2/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22;2-1-3/h6-11H,4-5H2,1-3H3;1H,(H,2,3)
AOVZPECFRIKVHQ-UHFFFAOYSA-N
[O-]C=O.COC1=C(O)C=C2C=[N+]3CCC4=CC(OC)=C(OC)C=C4C3=CC2=C1
C21H21NO6
null
null
3-hydroxy-2,10,11-trimethoxy-7,8-dihydro-6λ⁵-azatetraphen-6-ylium formate
null
null
null
InChI=1S/C25H23BrF6N2O2S/c1-14-12-17(37(28,29,30,31)32)13-19(26)22(14)34-24(36)18-6-5-7-20(21(18)27)33-23(35)15-8-10-16(11-9-15)25(2,3)4/h5-13H,1-4H3,(H,33,35)(H,34,36)
AOWCUTWVJDXOKA-UHFFFAOYSA-N
CC1=CC(=CC(Br)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=C(C=C2)C(C)(C)C)=CC=C1)[S](F)(F)(F)(F)F
C25H23BrF6N2O2S
null
null
N-[2-bromo-6-methyl-4-(pentafluoro-λ⁶-sulfanyl)phenyl]-3-(4-tert-butylbenzamido)-2-fluorobenzamide
null
null
null
InChI=1S/C25H19Cl2F3N6O6S/c1-35-23(39)11-8-13(27)18(17(19(11)43(35,40)41)22(38)32-15-10-24(15)5-3-6-24)33-21(37)14-9-16(42-25(28,29)30)34-36(14)20-12(26)4-2-7-31-20/h2,4,7-9,15H,3,5-6,10H2,1H3,(H,32,38)(H,33,37)
AOWGDMKJVUYSLL-UHFFFAOYSA-N
CN1C(=O)C2=CC(Cl)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C2[S]1(=O)=O
C25H19Cl2F3N6O6S
null
null
5-chloro-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-2-methyl-1,1,3-trioxo-N-{spiro[2.3]hexan-1-yl}-2,3-dihydro-1λ⁶,2-benzothiazole-7-carboxamide
null
null
null
InChI=1S/C18H18F2N2OS/c1-5-22-18(15-7-6-10(2)24-15)16(11(3)21-22)17-13(19)8-12(23-4)9-14(17)20/h6-9H,5H2,1-4H3
AOWIGFJGHVVJOX-UHFFFAOYSA-N
CCN1N=C(C)C(=C1C1=CC=C(C)S1)C1=C(F)C=C(OC)C=C1F
C18H18F2N2OS
null
null
4-(2,6-difluoro-4-methoxyphenyl)-1-ethyl-3-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole
null
null
null
InChI=1S/C22H12Cl3F3N4O/c23-15-11-17(32-10-9-18(24)31-32)20(25)30-19(15)13-6-2-4-8-16(13)29-21(33)12-5-1-3-7-14(12)22(26,27)28/h1-11H,(H,29,33)
AOWKLHUYZJFFOW-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(=O)NC1=C(C=CC=C1)C1=C(Cl)C=C(N2C=CC(Cl)=N2)C(Cl)=N1
C22H12Cl3F3N4O
null
null
N-{2-[3,6-dichloro-5-(3-chloro-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H18FN3O2S/c1-27-18-8-7-13(11-15(18)23)21-20-16(5-4-6-19(20)28-2)25-22(26-21)17-12-14(29-3)9-10-24-17/h4-12H,1-3H3
AOWOOVFCJFJZNZ-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=NC(=N2)C1=CC(SC)=CC=N1)C1=CC(F)=C(OC)C=C1
C22H18FN3O2S
null
null
4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-[4-(methylsulfanyl)pyridin-2-yl]quinazoline
null
null
null
InChI=1S/C16H15N3O2S/c1-4-9-19-11-8-6-5-7-10(11)12(15(19)21)13-14(20)17-16(22-13)18(2)3/h4-8H,1,9H2,2-3H3/b13-12-
AOWOPLGITXORQP-SEYXRHQNSA-N
CN(C)C1=NC(=O)\C(S1)=C1\C(=O)N(CC=C)C2=CC=CC=C12
C16H15N3O2S
null
null
3-[(5Z)-2-(dimethylamino)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C18H17N5O2/c24-13(8-19-17-16-18(21-10-20-16)23-11-22-17)9-25-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,10-11,13,24H,8-9H2,(H2,19,20,21,22,23)/t13-/m0/s1
AOWRWPCPLRMRGF-ZDUSSCGKSA-N
C1=CC=C2C(=C1)C=CC=C2OC[C@H](CNC3=NC=NC4=C3NC=N4)O
C18H17N5O2
C1=CC=C2C(=C1)C=CC=C2OCC(CNC3=NC=NC4=C3NC=N4)O
(2S)-1-naphthalen-1-yloxy-3-(7H-purin-6-ylamino)propan-2-ol
(2S)-1-(naphthalen-1-yloxy)-3-[(7H-purin-6-yl)amino]propan-2-ol
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002341","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0003454","intermediateNodes":["CHEMONTID:0002987"]...
null
null
InChI=1S/C39H44FN7O4/c1-5-24-7-6-8-25-15-26(41)16-27(29(24)25)32-31(40)33-30-35(44-37(43-33)50-20-38(11-12-38)18-46-13-14-49-17-22(46)2)47-19-39(21-48-4)10-9-28(45-39)34(47)23(3)51-36(30)42-32/h1,6-8,15-16,22-23,28,34,45H,9-14,17-21,41H2,2-4H3/t22-,23+,28+,34-,39-/m1/s1/i2D3,4D3
AOWSOSSAOBDPLJ-UPGTVHCBSA-N
[H][C@]12CC[C@](COC([2H])([2H])[2H])(CN3C4=NC(OCC5(CN6CCOC[C@H]6C([2H])([2H])[2H])CC5)=NC5=C4C(O[C@@H](C)[C@]13[H])=NC(=C5F)C1=CC(N)=CC3=C1C(=CC=C3)C#C)N2
C39H44FN7O4
[H]C12CCC(COC([2H])([2H])[2H])(CN3C4=NC(OCC5(CN6CCOCC6C([2H])([2H])[2H])CC5)=NC5=C4C(OC(C)C13[H])=NC(=C5F)C1=CC(N)=CC3=C1C(=CC=C3)C#C)N2
null
5-ethynyl-4-[(4R,7S,8S,9S)-14-fluoro-4-[(²H₃)methoxymethyl]-9-methyl-17-[(1-{[(3R)-3-(²H₃)methylmorpholin-4-yl]methyl}cyclopropyl)methoxy]-10-oxa-2,12,16,18,20-pentaazapentacyclo[9.7.1.1⁴,⁷.0²,⁸.0¹⁵,¹⁹]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine
null
null
null
InChI=1S/C36H41FN2O4/c1-4-7-30(8-5-2)39(21-25-10-6-9-24(3)19-25)33(40)23-38-22-31(28-12-11-26-17-18-43-32(26)20-28)34(36(41)42)35(38)27-13-15-29(37)16-14-27/h6,9-20,30-31,34-35H,4-5,7-8,21-23H2,1-3H3,(H,41,42)/t31-,34-,35+/m1/s1
AOWUMHZUXSIKLR-KZXHCJOXSA-N
CCCC(CCC)N(CC1=CC(C)=CC=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2C=COC2=C1
C36H41FN2O4
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-2-(4-fluorophenyl)-1-{[(heptan-4-yl)[(3-methylphenyl)methyl]carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H13F9N6O3/c1-36-19(38)37(35-34-36)16-4-2-3-14(20(23,24)25)13(16)10-39-17-6-5-11(18(33-17)40-22(29,30)31)12-9-32-8-7-15(12)21(26,27)28/h2-9H,10H2,1H3
AOWXSVLTDNQWHU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(OC(F)(F)F)=C(C=C2)C2=CN=CC=C2C(F)(F)F)C(=CC=C1)C(F)(F)F
C22H13F9N6O3
null
null
1-methyl-4-[2-({[2-(trifluoromethoxy)-4'-(trifluoromethyl)-[3,3'-bipyridin]-6-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H25BrN2O4/c1-5-13-29-24-11-9-22(10-12-24)20(26)19(21(27)25(22)14-28-4)18-16(6-2)15(3)7-8-17(18)23/h2,5,7-8,26H,1,9-14H2,3-4H3
AOWYLFCTMZUUBX-UHFFFAOYSA-N
COCN1C(=O)C(=C(O)C11CCN(CC1)OCC=C)C1=C(C#C)C(C)=CC=C1Br
C22H25BrN2O4
null
null
3-(6-bromo-2-ethynyl-3-methylphenyl)-4-hydroxy-1-(methoxymethyl)-8-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C25H20F6N6O2/c1-36(17-10-39-23(5-6-23)16-7-11(24(26,27)28)3-4-12(16)17)22(38)14-8-13-15-9-33-37(2)18(15)20(32)35-21(13)34-19(14)25(29,30)31/h3-4,7-9,17H,5-6,10H2,1-2H3,(H2,32,34,35)/t17-/m1/s1
AOWYVYSOYUSTDM-QGZVFWFLSA-N
CN([C@@H]1COC2(CC2)C2=CC(=CC=C12)C(F)(F)F)C(=O)C1=C(N=C2N=C(N)C3=C(C=NN3C)C2=C1)C(F)(F)F
C25H20F6N6O2
CN(C1COC2(CC2)C2=CC(=CC=C12)C(F)(F)F)C(=O)C1=C(N=C2N=C(N)C3=C(C=NN3C)C2=C1)C(F)(F)F
null
4-amino-N,3-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydrospiro[2-benzopyran-1,1'-cyclopropan]-4-yl]-3H-pyrazolo[3,4-c]1,8-naphthyridine-8-carboxamide
null
null
null
InChI=1S/C43H62N12O12S2.Cu/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61...
AOWZBFRMRNZSLC-UHFFFAOYSA-J
CCC(C)C1[N-]2C(=O)C(CC3=CC=C(O)C=C3)[N-]3C(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)[N-]4C(=O)C(CCC(N)=O)[N-](C1=O)[Cu++]234)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O |c:15,t:10,12,(.55,4.55,;2.08,4.66,;2.76,6.04,;1.91,7.32,;4.3,6.14,;5.09,7.35,;4.47,8.66,;2.97,8.97,;5.65,9.69,;5.54,11.22,;4.16,11.9,;2.88,11.03,;1.49,11.71,;1.39,13...
C43H62CuN12O12S2
CCC(C)C1[N-]2C(=O)C(CC3=CC=C(O)C=C3)[N-]3C(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)[N-]4C(=O)C(CCC(N)=O)[N-](C1=O)[Cu++]234)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O
null
null
null
null
null
InChI=1S/C21H14Cl2F2IN7O2S/c1-31-16(8-27)18(19(28-31)35-20(24)25)10-6-13(23)17(7-12(10)22)36-9-11-14(26)4-3-5-15(11)33-21(34)32(2)29-30-33/h3-7,20H,9H2,1-2H3
AOXBLYKPOQTEMX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CC(Cl)=C(C=C2Cl)C2=C(C#N)N(C)N=C2OC(F)F)C(I)=CC=C1
C21H14Cl2F2IN7O2S
null
null
4-[2,5-dichloro-4-({[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-3-(difluoromethoxy)-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C13H16N4O2S2/c1-2-19-13(18)17-6-4-16(5-7-17)12-14-9-3-8-21-10(9)11(20)15-12/h3,8H,2,4-7H2,1H3,(H,14,15,20)
AOXBYZNRLXFYFC-UHFFFAOYSA-N
CCOC(=O)N1CCN(CC1)C2=NC(=S)C3=C(N2)C=CS3
C13H16N4O2S2
CCOC(=O)N1CCN(CC1)C2=NC(=S)C3=C(N2)C=CS3
ethyl 4-(4-sulfanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate
ethyl 4-{4-sulfanylidene-1H,4H-thieno[3,2-d]pyrimidin-2-yl}piperazine-1-carboxylate
null
null
null
InChI=1S/C19H24F2N4O2/c1-11-10-25(18(26)27-19(2,3)4)8-7-13(11)15-16(21)24-17(23-15)14-6-5-12(20)9-22-14/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,23,24)/t11-,13+/m1/s1
AOXDDZFQZXVEHS-YPMHNXCESA-N
C[C@@H]1CN(CC[C@@H]1C1=C(F)N=C(N1)C1=CC=C(F)C=N1)C(=O)OC(C)(C)C
C19H24F2N4O2
CC1CN(CCC1C1=C(F)N=C(N1)C1=CC=C(F)C=N1)C(=O)OC(C)(C)C
null
tert-butyl (3S,4S)-4-[4-fluoro-2-(5-fluoropyridin-2-yl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
null
null
null
InChI=1S/C29H30N4O7/c34-25(19-1-3-21-23(17-19)28(37)32(26(21)35)7-5-30-9-13-39-14-10-30)20-2-4-22-24(18-20)29(38)33(27(22)36)8-6-31-11-15-40-16-12-31/h1-4,17-18H,5-16H2
AOXGWUGSQTVXLZ-UHFFFAOYSA-N
C1COCCN1CCN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)CCN6CCOCC6
C29H30N4O7
C1COCCN1CCN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)CCN6CCOCC6
2-(2-morpholin-4-ylethyl)-5-[2-(2-morpholin-4-ylethyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
2-[2-(morpholin-4-yl)ethyl]-5-{2-[2-(morpholin-4-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl}-2,3-dihydro-1H-isoindole-1,3-dione
null
{"us":1}
null
InChI=1S/C18H25N5O3S/c1-3-26-12-15-22-16-17(13-8-4-5-9-14(13)21-18(16)19)23(15)10-6-7-11-27(24,25)20-2/h4-5,8-9,20H,3,6-7,10-12H2,1-2H3,(H2,19,21)
AOXICLFLTDNQMX-UHFFFAOYSA-N
CCOCC1=NC2=C(N1CCCCS(=O)(=O)NC)C3=CC=CC=C3N=C2N
C18H25N5O3S
CCOCC1=NC2=C(N1CCCCS(=O)(=O)NC)C3=CC=CC=C3N=C2N
4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-N-methylbutane-1-sulfonamide
4-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-N-methylbutane-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000053","CHEMONTID:0003590","CHEMONTID:0000283","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:000...
{"jp":1,"wo":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C28H39N3O5.C4H4O4/c1-4-34-27(33)30-14-10-22(11-15-30)29-12-8-20(9-13-29)23-7-5-6-21-18-24(36-25(21)23)26(32)31-16-17-35-28(2,3)19-31;5-3(6)1-2-4(7)8/h5-7,18,20,22H,4,8-17,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
AOXIHZZDMFONLH-WLHGVMLRSA-N
OC(=O)\C=C\C(O)=O.CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1=C2OC(=CC2=CC=C1)C(=O)N1CCOC(C)(C)C1
C32H43N3O9
null
null
(2E)-but-2-enedioic acid; ethyl 4-[2-(2,2-dimethylmorpholine-4-carbonyl)-1-benzofuran-7-yl]-[1,4'-bipiperidine]-1'-carboxylate
null
null
null
InChI=1S/C19H23Cl3N4O/c1-3-5-8-14-16(19(22)26-25-18(14)21)17-15(20)11-13(12-24-17)27-10-7-6-9-23-4-2/h3,11-12,23H,1,4-10H2,2H3
AOXIUTQIRXYIEE-UHFFFAOYSA-N
CCNCCCCOC1=CC(Cl)=C(N=C1)C1=C(Cl)N=NC(Cl)=C1CCC=C
C19H23Cl3N4O
null
null
[4-({6-[5-(but-3-en-1-yl)-3,6-dichloropyridazin-4-yl]-5-chloropyridin-3-yl}oxy)butyl](ethyl)amine
null
null
null
InChI=1S/C27H40N2O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-23-25(7-3)29-24(6-2)22(4)27(23)31-26(30)20-21-28/h1H,6-20H2,2-4H3
AOXJVGKDYMWHNN-UHFFFAOYSA-N
CCC1=NC(CC)=C(CCCCCCCCCCCCC#C)C(OC(=O)CC#N)=C1C
C27H40N2O2
null
null
2,6-diethyl-3-methyl-5-(tetradec-13-yn-1-yl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C25H31N3O6/c1-14-12-34-25(27-14)8-3-4-17(7-9-25)28-19(13-33-2)26-11-18(24(28)32)23(31)20-21(29)15-5-6-16(10-15)22(20)30/h5-6,11,14-17,27,29H,3-4,7-10,12-13H2,1-2H3
AOXKKYUDCUZDBI-UHFFFAOYSA-N
COCC1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCCC2(CC1)NC(C)CO2
C25H31N3O6
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-2-(methoxymethyl)-3-{3-methyl-1-oxa-4-azaspiro[4.6]undecan-8-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H23ClN2O/c1-12(2)22-14-8-6-7-13(9-14)21-17-15(18(3,4)5)10-20-11-16(17)19/h6-12H,1-5H3,(H,20,21)
AOXMTUVLJHDLGB-UHFFFAOYSA-N
CC(C)OC1=CC=CC(NC2=C(Cl)C=NC=C2C(C)(C)C)=C1
C18H23ClN2O
null
null
3-tert-butyl-5-chloro-N-[3-(propan-2-yloxy)phenyl]pyridin-4-amine
null
null
null
InChI=1S/C18H18ClF3N8O2S/c1-4-13(15-12(20)8-29(19)25-15)23-24-17(32-16(21)22)33-9-11-10(2)6-5-7-14(11)30-18(31)28(3)26-27-30/h5-8,16H,4,9H2,1-3H3
AOXNMKDJHCLYHJ-UHFFFAOYSA-N
CCC(=NN=C(OC(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NN(Cl)C=C1F
C18H18ClF3N8O2S
null
null
1-(2-{[({2-[1-(1-chloro-4-fluoro-1H-pyrazol-3-yl)propylidene]hydrazin-1-ylidene}(difluoromethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20INO5/c1-3-27-18(25)17(24)14-6-4-5-12(9-10-23)20(14)15-11-13(21)7-8-16(15)22(2)19(20)26/h4-5,7-8,10-12,14H,3,6,9H2,1-2H3/t12-,14-,20+/m1/s1
AOXRITPBXLWYDO-ZGLRSVDFSA-N
CCOC(=O)C(=O)[C@H]1CC=C[C@H](CC=O)[C@]11C(=O)N(C)C2=CC=C(I)C=C12
C20H20INO5
CCOC(=O)C(=O)C1CC=CC(CC=O)C11C(=O)N(C)C2=CC=C(I)C=C12
null
ethyl 2-[(1S,2S,6S)-5'-iodo-1'-methyl-2'-oxo-2-(2-oxoethyl)-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-3-en-6-yl]-2-oxoacetate
null
null
null
InChI=1S/C21H21F3N6O4/c1-11(21(22,23)24)26-18(31)14-3-4-15-17(27-14)30(13-6-8-29(15)10-13)20(33)28-16-9-12(5-7-25-16)19(32)34-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,26,31)(H,25,28,33)/t11-,13+/m1/s1
AOXSRMBKDTUMBY-YPMHNXCESA-N
[H][C@]12CCN(C1)C1=CC=C(N=C1N2C(=O)NC1=CC(=CC=N1)C(=O)OC)C(=O)N[C@H](C)C(F)(F)F
C21H21F3N6O4
CC(C(F)(F)F)NC(=O)C1=NC2=C(C=C1)N3CCC(C3)N2C(=O)NC4=NC=CC(=C4)C(=O)OC
null
methyl 2-{[(9S)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}-1,6,8-triazatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-8-carbonyl]amino}pyridine-4-carboxylate
null
{"wo":1}
null
InChI=1S/C24H30N2O5/c1-8-26-23(27)21(22(15(5)25-26)31-24(28)13(2)3)20-16-10-9-11-17(29-6)19(16)14(4)12-18(20)30-7/h9-11,13-14H,8,12H2,1-7H3
AOXVIUVZDDYMDO-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)C(C)C)=C(C1=O)C1=C(CC(C)C2=C(OC)C=CC=C12)OC
C24H30N2O5
null
null
5-(2,5-dimethoxy-4-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C21H19ClF2OS2/c1-4-12-5-11(2)14(20-16(23)6-13(22)7-17(20)24)8-15(12)21-18(25)9-27-10-19(21)26-3/h5-8H,4,9-10H2,1-3H3
AOYAEKLSYLMLIF-UHFFFAOYSA-N
CCC1=CC(C)=C(C=C1C1=C(CSCC1=O)SC)C1=C(F)C=C(Cl)C=C1F
C21H19ClF2OS2
null
null
4-{4'-chloro-4-ethyl-2',6'-difluoro-6-methyl-[1,1'-biphenyl]-3-yl}-5-(methylsulfanyl)-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C24H21Cl2N5O3/c1-4-14-7-6-8-21(31-24(32)30(3)28-29-31)18(14)13-33-22-11-19(25)17(10-20(22)26)23-15(5-2)9-16(12-27)34-23/h6-11H,4-5,13H2,1-3H3
AOYGWQFJBLMAAW-UHFFFAOYSA-N
CCC1=C(OC(=C1)C#N)C1=CC(Cl)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1Cl
C24H21Cl2N5O3
null
null
5-(2,5-dichloro-4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-4-ethylfuran-2-carbonitrile
null
null
null
InChI=1S/C17H10BrF7N6O4S/c1-2-36(33,34)13-12(28-9-5-8(18)6-26-31(9)13)30-7-10-27-11(3-4-29(10)14(30)32)35-17(24,25)15(19,20)16(21,22)23/h3-7H,2H2,1H3
AOYHFCJFNZLOOS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)C=NN12)N1C=C2N=C(OC(F)(F)C(F)(F)C(F)(F)F)C=CN2C1=O
C17H10BrF7N6O4S
null
null
7-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C29H21NO/c30-21-27(18-19-29(31)26-17-16-23-10-4-5-12-25(23)20-26)28-13-7-6-11-24(28)15-14-22-8-2-1-3-9-22/h1-13,16-17,20,27H,18-19H2
AOYIFUWPTYFUGF-UHFFFAOYSA-N
O=C(CCC(C#N)C1=C(C=CC=C1)C#CC1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C29H21NO
null
null
5-(naphthalen-2-yl)-5-oxo-2-[2-(2-phenylethynyl)phenyl]pentanenitrile
null
null
null
InChI=1S/C13H22O3/c1-5-11(4)9-15-10-12(6-2)8-13(14)16-7-3/h5,8H,6-7,9-10H2,1-4H3
AOYJYPMSBYCNLP-UHFFFAOYSA-N
CCOC(=O)C=C(CC)COCC(C)=CC
C13H22O3
null
null
ethyl 3-{[(2-methylbut-2-en-1-yl)oxy]methyl}pent-2-enoate
null
null
null
InChI=1S/C22H24ClF2NS2/c1-3-4-5-6-16(2)28-22(26-20-9-7-17(23)8-10-20)11-12-27-21-14-18(24)13-19(25)15-21/h7-16H,3-6H2,1-2H3/b12-11-,26-22?
AOYMNCWFJLRJIC-VFJBFCSBSA-N
CCCCCC(C)SC(\C=C/SC1=CC(F)=CC(F)=C1)=NC1=CC=C(Cl)C=C1
C22H24ClF2NS2
null
null
(2Z)-N-(4-chlorophenyl)-3-[(3,5-difluorophenyl)sulfanyl]-1-(heptan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C24H23NO4/c1-24(2,23(27)28)29-21-13-11-17(12-14-21)15-22(26)25-20-10-6-9-19(16-20)18-7-4-3-5-8-18/h3-14,16H,15H2,1-2H3,(H,25,26)(H,27,28)
AOYMTOSMJZSZMH-UHFFFAOYSA-N
CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3
C24H23NO4
CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3
2-methyl-2-[4-[2-oxo-2-(3-phenylanilino)ethyl]phenoxy]propanoic acid
2-{4-[({[1,1'-biphenyl]-3-yl}carbamoyl)methyl]phenoxy}-2-methylpropanoic acid
null
null
null
InChI=1S/C20H20F2N10O2/c1-23-19(34)15-11(6-13(27-28-15)26-18(33)10-7-20(10,21)22)25-17-16-9(4-5-24-17)14-12(8-31(16)2)29-32(3)30-14/h4-6,10H,7-8H2,1-3H3,(H,23,34)(H2,24,25,26,27,33)/t10-/m1/s1/i1D3
AOYUAJLWJKYIIZ-WQRHAFOGSA-N
[2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=NC=CC3=C2N(CC4=NN(N=C43)C)C)NC(=O)[C@H]5CC5(F)F
C20H20F2N10O2
CNC(=O)C1=NN=C(C=C1NC2=NC=CC3=C2N(CC4=NN(N=C43)C)C)NC(=O)C5CC5(F)F
6-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-4-[(2,5-dimethyl-4H-triazolo[4,5-c][1,7]naphthyridin-6-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
6-[(1R)-2,2-difluorocyclopropaneamido]-4-({2,5-dimethyl-2H,4H,5H-[1,2,3]triazolo[4,5-c]1,7-naphthyridin-6-yl}amino)-N-(²H₃)methylpyridazine-3-carboxamide
null
null
null
InChI=1S/C50H43N5O8/c56-47(60-34-38-16-6-1-7-17-38)51-54(49(58)62-36-40-20-10-3-11-21-40)45-30-26-43(27-31-45)53(42-24-14-5-15-25-42)44-28-32-46(33-29-44)55(50(59)63-37-41-22-12-4-13-23-41)52-48(57)61-35-39-18-8-2-9-19-39/h1-33H,34-37H2,(H,51,56)(H,52,57)
AOYWHCNANHADBT-UHFFFAOYSA-N
O=C(NN(C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(NC(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)OCC1=CC=CC=C1
C50H43N5O8
null
null
N'-[(benzyloxy)carbonyl]-N-{4-[(4-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino})amino}phenyl)(phenyl)amino]phenyl}(benzyloxy)carbohydrazide
null
null
null
InChI=1S/C24H23BrClN5O2S/c1-4-21-27-22(14-8-9-14)23(34-21)15-11-18(26)20(10-13(15)2)33-12-16-17(25)6-5-7-19(16)31-24(32)30(3)28-29-31/h5-7,10-11,14H,4,8-9,12H2,1-3H3
AOYXWALOTIDBQN-UHFFFAOYSA-N
CCC1=NC(C2CC2)=C(S1)C1=C(C)C=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C(Cl)=C1
C24H23BrClN5O2S
null
null
1-(3-bromo-2-{[2-chloro-4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-5-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H47NO5Si/c1-16(2)13-14-18(21(26)27)15-19(30-31(11,12)24(8,9)10)20(17(3)4)25-22(28)29-23(5,6)7/h13,17-20H,14-15H2,1-12H3,(H,25,28)(H,26,27)/t18-,19+,20+/m1/s1
AOZFBNWGXZFXME-AABGKKOBSA-N
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](CC=C(C)C)C(O)=O)O[Si](C)(C)C(C)(C)C
C24H47NO5Si
CC(C)C(NC(=O)OC(C)(C)C)C(CC(CC=C(C)C)C(O)=O)O[Si](C)(C)C(C)(C)C
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
(2R,4S,5S)-5-{[(tert-butoxy)carbonyl]amino}-4-[(tert-butyldimethylsilyl)oxy]-6-methyl-2-(3-methylbut-2-en-1-yl)heptanoic acid
{"alternativeParents":["CHEMONTID:0000339","CHEMONTID:0004479","CHEMONTID:0001162","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003086","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/4C5H12O.Th/c4*1-3-5(6)4-2;/h4*5-6H,3-4H2,1-2H3;
AOZGDPBPENUAHM-UHFFFAOYSA-N
[Th].CCC(O)CC.CCC(O)CC.CCC(O)CC.CCC(O)CC
C20H48O4Th
null
null
tetrakis(pentan-3-ol) thorium
null
null
null
InChI=1S/C15H18F3N5O3S/c1-4-23-14(20-21-22-23)19-13(24)9-7-8-10(15(16,17)18)12(27(25)6-3)11(9)26-5-2/h7-8H,4-6H2,1-3H3,(H,19,20,22,24)
AOZGNUUBTCYUPO-UHFFFAOYSA-N
CCOC1=C(C(=CC=C1C(=O)NC1=NN=NN1CC)C(F)(F)F)[S](=O)CC
C15H18F3N5O3S
null
null
3-(ethanesulfinyl)-2-ethoxy-N-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C16H12Cl3N3O2/c1-9(23)15(16(24)20-10-5-3-2-4-6-10)22-21-14-8-12(18)11(17)7-13(14)19/h2-8,15H,1H3,(H,20,24)
AOZMAYFJEZXKMC-UHFFFAOYSA-N
CC(=O)C(N=NC1=C(Cl)C=C(Cl)C(Cl)=C1)C(=O)NC1=CC=CC=C1
C16H12Cl3N3O2
null
null
3-oxo-N-phenyl-2-[2-(2,4,5-trichlorophenyl)diazen-1-yl]butanamide
null
null
null
InChI=1S/C25H25F3N2O3S2/c1-15-22(35-23(29-15)17-6-8-18(9-7-17)25(26,27)28)14-34-21-10-5-16(12-20(21)33-2)13-30-11-3-4-19(30)24(31)32/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,31,32)
AOZOEYIUPJEXEW-UHFFFAOYSA-N
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=C(C=C(C=C3)CN4CCCC4C(=O)O)OC
C25H25F3N2O3S2
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=C(C=C(C=C3)CN4CCCC4C(=O)O)OC
1-[[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
1-({3-methoxy-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenyl}methyl)pyrrolidine-2-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002404","CHEMONTID:0002637","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000185","CHEMONTID:0002416","CHEMONTID:0002359","CHEMONTID:0003863","CHEMONTID:0000...
{"in":1,"ep":1,"ca":1}
null
InChI=1S/C13H13NO3/c1-7-4-9-5-10(13(15)16)6-11(17-3)12(9)14-8(7)2/h4-6H,1-3H3,(H,15,16)/i1D3,2D3
AOZOQYLFHSBNIR-WFGJKAKNSA-N
[2H]C([2H])([2H])C1=CC2=C(N=C1C([2H])([2H])[2H])C(OC)=CC(=C2)C(O)=O
C13H13NO3
null
null
8-methoxy-2,3-di(²H₃)methylquinoline-6-carboxylic acid
null
null
null
InChI=1S/C17H12ClNO2S/c1-11(20)21-16-15(12-7-9-14(18)10-8-12)22-17(19-16)13-5-3-2-4-6-13/h2-10H,1H3
AOZPJJGESDQQMB-UHFFFAOYSA-N
CC(=O)OC1=C(SC(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C17H12ClNO2S
CC(=O)OC1=C(SC(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
5-(4-chlorophenyl)-2-phenyl-1,3-thiazol-4-yl acetate
null
null
null
InChI=1S/C18H16N2O2/c1-20(2)15-9-7-13(8-10-15)12-19-16-11-14-5-3-4-6-17(14)22-18(16)21/h3-12H,1-2H3
AOZQUZYPVPKRFY-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C=NC2=CC3=CC=CC=C3OC2=O
C18H16N2O2
CN(C)C1=CC=C(C=C1)C=NC2=CC3=CC=CC=C3OC2=O
3-[[4-(dimethylamino)phenyl]methylideneamino]chromen-2-one
3-({[4-(dimethylamino)phenyl]methylidene}amino)-2H-chromen-2-one
null
null
null
InChI=1S/C17H13ClF2N4O4/c1-23-16(25)24(15(22-23)14(19)20)9-10-8-11(5-6-12(10)18)27-17(26)28-13-4-2-3-7-21-13/h2-8,14H,9H2,1H3
AOZVCUHQSABKGH-UHFFFAOYSA-N
CN1N=C(C(F)F)N(CC2=CC(OC(=O)OC3=CC=CC=N3)=CC=C2Cl)C1=O
C17H13ClF2N4O4
null
null
4-chloro-3-{[3-(difluoromethyl)-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]methyl}phenyl pyridin-2-yl carbonate
null
null
null
InChI=1S/C21H14Br2F2N6O/c1-11-10-28-31(30-11)17-9-14(22)13(8-15(17)23)12-4-2-3-5-16(12)29-21(32)19-18(20(24)25)26-6-7-27-19/h2-10,20H,1H3,(H,29,32)
AOZYWXQUIVAYAK-UHFFFAOYSA-N
CC1=NN(N=C1)C1=CC(Br)=C(C=C1Br)C1=C(NC(=O)C2=NC=CN=C2C(F)F)C=CC=C1
C21H14Br2F2N6O
null
null
N-[2',5'-dibromo-4'-(4-methyl-2H-1,2,3-triazol-2-yl)-[1,1'-biphenyl]-2-yl]-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C21H12F2N2O11S2/c22-11-4-9-13(7-2-1-6(20(26)27)3-8(7)21(28)29)10-5-12(23)15(25)19(38(33,34)35)17(10)36-16(9)18(14(11)24)37(30,31)32/h1-5H,24-25H2,(H3-,26,27,28,29,30,31,32,33,34,35)
APAADWOCELAORJ-UHFFFAOYSA-N
NC1=C(C2=[O+]C3=C(C=C(F)C(N)=C3[S](O)(=O)=O)C(C3=C(C=C(C=C3)C(O)=O)C([O-])=O)=C2C=C1F)[S](O)(=O)=O
C21H12F2N2O11S2
null
null
3,6-diamino-9-(4-carboxy-2-carboxylatophenyl)-2,7-difluoro-4,5-disulfo-10λ⁴-xanthen-10-ylium
null
null
null
InChI=1S/C20H19F4N3O3/c1-12-4-6-15(9-14(12)10-27-18(29-3)25-26(2)19(27)28)30-11-13-5-7-17(21)16(8-13)20(22,23)24/h4-9H,10-11H2,1-3H3
APABGOMFFIDACS-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(OCC2=CC(=C(F)C=C2)C(F)(F)F)=CC=C1C
C20H19F4N3O3
null
null
4-[(5-{[4-fluoro-3-(trifluoromethyl)phenyl]methoxy}-2-methylphenyl)methyl]-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C42H71N13O14/c1-6-21(4)31(44)38(65)53-32(20(2)3)40(67)55-17-9-12-28(55)36(63)51-25(18-30(58)59)39(66)54-16-8-11-27(54)37(64)52-26(19-56)35(62)48-22(5)33(60)49-23(13-14-29(43)57)34(61)50-24(41(68)69)10-7-15-47-42(45)46/h20-28,31-32,56H,6-19,44H2,1-5H3,(H2,43,57)(H,48,62)(H,49,60)(H,50,61)(H,51,63)(H,52,64)(H,53...
APAGQXAOSIHGGC-GDVWXNPYSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C42H71N13O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]propanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C18H24O6/c1-10-5-6-17(4)14(7-10)24-15-13(23-12(3)20)8-18(17,16(15)21)9-22-11(2)19/h5,13-15H,6-9H2,1-4H3/t13-,14-,15-,17+,18-/m1/s1
APAGUUXJOVYISI-IFCWYPFCSA-N
[H][C@@]12O[C@]3([H])CC(C)=CC[C@]3(C)[C@@](COC(C)=O)(C[C@H]1OC(C)=O)C2=O
C18H24O6
[H]C12OC3([H])CC(C)=CCC3(C)C(COC(C)=O)(CC1OC(C)=O)C2=O
null
[(1R,2R,7R,9R,10R)-10-(acetyloxy)-2,5-dimethyl-12-oxo-8-oxatricyclo[7.2.1.0²,⁷]dodec-4-en-1-yl]methyl acetate
null
null
null
InChI=1S/C24H28N6O5S/c1-28(22(32)16-29-12-4-5-13-29)21-11-6-17(15-25-21)14-20(31)23-26-24(36(3,33)34)27-30(23)18-7-9-19(35-2)10-8-18/h6-11,15H,4-5,12-14,16H2,1-3H3
APAJAHUSSLCSNN-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(N=C1C(=O)CC1=CN=C(C=C1)N(C)C(=O)CN1CCCC1)[S](C)(=O)=O
C24H28N6O5S
null
null
N-(5-{2-[3-methanesulfonyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-2-yl)-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C19H18N4O4/c1-4-23-17(12-7-6-8-13(9-12)27-5-2)20-10-14(19(23)26)16(24)15-11-21-22(3)18(15)25/h4,6-11,25H,1,5H2,2-3H3
APAKWAJCLHFGFQ-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=NC=C(C(=O)C2=C(O)N(C)N=C2)C(=O)N1C=C
C19H18N4O4
null
null
3-ethenyl-2-(3-ethoxyphenyl)-5-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H24F5N5O4/c1-14(7-9-37-21(35)13-36-2)31-20-11-15(10-19(25)34-20)18-6-8-30-23(33-18)32-16-4-3-5-17(12-16)38-24(28,29)22(26)27/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3,(H,31,34)(H,30,32,33)
APAKWZWIPFOIDQ-UHFFFAOYSA-N
COCC(=O)OCCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C24H24F5N5O4
null
null
3-{[6-fluoro-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}butyl 2-methoxyacetate
null
null
null
InChI=1S/C21H16FN5O3S/c1-26-21(28)27(25-24-26)19-7-6-18(22)16(10-23)17(19)11-30-15-9-20(31-12-15)13-4-3-5-14(8-13)29-2/h3-9,12H,11H2,1-2H3
APAMACNWTCESBJ-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=CC(OCC2=C(C=CC(F)=C2C#N)N2N=NN(C)C2=O)=CS1
C21H16FN5O3S
null
null
6-fluoro-2-({[5-(3-methoxyphenyl)thiophen-3-yl]oxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C44H76N14O15/c1-20(2)17-27(38(67)53-26(43(72)73)9-7-15-50-44(48)49)54-39(68)28(19-59)55-36(65)25(12-14-32(62)63)52-41(70)33(21(3)4)56-40(69)29-10-8-16-58(29)42(71)34(22(5)6)57-37(66)24(11-13-30(46)60)51-35(64)23(45)18-31(47)61/h20-29,33-34,59H,7-19,45H2,1-6H3,(H2,46,60)(H2,47,61)(H,51,64)(H,52,70)(H,53,67)(H,5...
APAQBEYRBHBIGQ-DKRQVWQVSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C44H76N14O15
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H22Br2N4O3S/c1-5-13-9-7-8-10-14(13)18(27)26(12(3)4)17-19(30(28,29)6-2)25-11-15(21)16(22)23-20(25)24-17/h7-12H,5-6H2,1-4H3
APAQSNMUELKCMC-UHFFFAOYSA-N
CCC1=C(C=CC=C1)C(=O)N(C(C)C)C1=C(N2C=C(Br)C(Br)=NC2=N1)[S](=O)(=O)CC
C20H22Br2N4O3S
null
null
N-[6,7-dibromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-2-ethyl-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C37H68N10O11/c1-20(2)17-26(34(54)44-25(37(57)58)13-14-29(50)51)45-36(56)31(22(5)6)47-33(53)24(12-8-10-16-39)42-28(49)19-41-32(52)23(11-7-9-15-38)43-35(55)30(21(3)4)46-27(48)18-40/h20-26,30-31H,7-19,38-40H2,1-6H3,(H,41,52)(H,42,49)(H,43,55)(H,44,54)(H,45,56)(H,46,48)(H,47,53)(H,50,51)(H,57,58)/t23-,24-,25-,26-,...
APASQAXPVHVBKV-PXQNEPCRSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C37H68N10O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-methylbutanamido]hexanamido]acetamido}hexanamido]-3-methylbutanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C26H30O6S2/c1-16(19-5-4-12-33(29)15-19)21-14-23(27)25(26(21)28)22-13-18(8-11-24(22)32-2)17-6-9-20(10-7-17)34(3,30)31/h6-11,13,16,19,21,27H,4-5,12,14-15H2,1-3H3
APAUUFJUDXQASQ-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=CC=C(C=C1)[S](C)(=O)=O)C1=C(O)CC(C(C)C2CCC[S](=O)C2)C1=O
C26H30O6S2
null
null
3-[1-(4-hydroxy-3-{4'-methanesulfonyl-4-methoxy-[1,1'-biphenyl]-3-yl}-2-oxocyclopent-3-en-1-yl)ethyl]-1λ⁴-thian-1-one
null
null
null
InChI=1S/C33H33N5O6/c1-21-12-24(16-34)15-25(13-21)20-44-26-5-6-27(22(2)14-26)33(9-10-33)32(42)37(18-23-4-3-11-35-17-23)28(31(41)36-43)19-38-29(39)7-8-30(38)40/h3-6,11-15,17,28,43H,7-10,18-20H2,1-2H3,(H,36,41)/t28-/m1/s1
APAUZQTWBQMCSY-MUUNZHRXSA-N
CC1=CC(COC2=CC(C)=C(C=C2)C2(CC2)C(=O)N(CC2=CN=CC=C2)[C@H](CN2C(=O)CCC2=O)C(=O)NO)=CC(=C1)C#N
C33H33N5O6
CC1=CC(COC2=CC(C)=C(C=C2)C2(CC2)C(=O)N(CC2=CN=CC=C2)C(CN2C(=O)CCC2=O)C(=O)NO)=CC(=C1)C#N
null
(2R)-2-[1-(1-{4-[(3-cyano-5-methylphenyl)methoxy]-2-methylphenyl}cyclopropyl)-N-[(pyridin-3-yl)methyl]formamido]-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C11H14N4O4/c1-7(16)18-5-9(19-8(2)17)4-15-6-14-10(3-12)11(15)13/h6,9H,4-5,13H2,1-2H3
APAVOLLQPIIHDS-UHFFFAOYSA-N
CC(=O)OCC(CN1C=NC(=C1N)C#N)OC(=O)C
C11H14N4O4
CC(=O)OCC(CN1C=NC(=C1N)C#N)OC(=O)C
[2-acetyloxy-3-(5-amino-4-cyanoimidazol-1-yl)propyl] acetate
1-(acetyloxy)-3-(5-amino-4-cyano-1H-imidazol-1-yl)propan-2-yl acetate
null
null
null
InChI=1S/C20H16N8O4S/c1-13-2-4-14(5-3-13)10-26-11-17(21-25-26)19-22-23-20-27(19)24-18(12-33(20,31)32)15-6-8-16(9-7-15)28(29)30/h2-9,11H,10,12H2,1H3
APBCDZVOTNXSJY-UHFFFAOYSA-N
CC1=CC=C(CN2C=C(N=N2)C2=NN=C3N2N=C(C[S]3(=O)=O)C2=CC=C(C=C2)[N](=O)=O)C=C1
C20H16N8O4S
null
null
3-{1-[(4-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-6-(4-nitrophenyl)-7H-8λ⁶-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-8,8-dione
null
null
null
InChI=1S/C10H9BrO3/c1-6(12)9-3-2-8(11)4-7(9)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
APBDPYQGIUABHQ-UHFFFAOYSA-N
CC(=O)C1=C(CC(O)=O)C=C(Br)C=C1
C10H9BrO3
null
null
2-(2-acetyl-5-bromophenyl)acetic acid
null
null
null