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YSY
YSY
Name:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
Formula:C13 H10 F N3
SMILES:N#Cc1ccc(C2CCc3cncn32)c(F)c1
InChi:InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Synonyms:Osilodrostat
Definition date:2021-03-31
Last modified:2021-06-11
Release date:2021-06-16
Identifier:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
QTQ
QTQ
Name:(3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
Formula:C4 H8 O4 S
SMILES:O[CH]1C[S](=O)(=O)C[CH]1O
InChi:InChI=1S/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
Definition date:2020-08-07
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
WZG
WZG
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
Formula:C22 H38 N7 O16 P3 S
SMILES:n2cnc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)(=O)O)O
InChi:InChI=1S/C22H38N7O16P3S/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1
Definition date:2020-11-19
Last modified:2021-06-11
Release date:2021-06-16
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
YXD
YXD
Name:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
Formula:C23 H25 F3 N6 O2
SMILES:Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
InChi:InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
Definition date:2021-04-05
Last modified:2021-06-11
Release date:2021-06-16
Identifier:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
QXB
QXB
Name:sulfolane
Formula:C4 H8 O2 S
SMILES:O=[S]1(=O)CCCC1
InChi:InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Synonyms:thiolane 1,1-dioxide
Definition date:2020-08-19
Last modified:2021-06-11
Release date:2021-06-16
Identifier:thiolane 1,1-dioxide
QXE
QXE
Name:3-hydroxythietane-1,1-dioxide
Formula:C4 H8 O3 S
SMILES:O[CH]1CC[S](=O)(=O)C1
InChi:InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1
Synonyms:(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
Definition date:2020-08-19
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
QZT
QZT
Name:thiolane 1-oxide
Formula:C4 H8 O S
SMILES:O=[S]1CCCC1
InChi:InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
Definition date:2020-08-24
Last modified:2021-06-11
Release date:2021-06-16
Identifier:thiolane 1-oxide
V0P
V0P
Name:7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
Formula:C24 H25 N5 O2
SMILES:c1(nc(ccc1)CNCCOc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
InChi:InChI=1S/C24H25N5O2/c25-23-6-1-3-19(28-23)15-27-11-12-30-20-4-2-5-21(14-20)31-16-17-7-8-18-9-10-24(26)29-22(18)13-17/h1-10,13-14,27H,11-12,15-16H2,(H2,25,28)(H2,26,29)
Definition date:2020-06-10
Last modified:2021-06-11
Release date:2021-06-16
Identifier:7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
R1E
R1E
Name:trans-4,4-difluorocyclopentane-1,2-diol
Formula:C5 H8 F2 O2
SMILES:O[CH]1CC(F)(F)C[CH]1O
InChi:InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1
Synonyms:(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
Definition date:2020-08-25
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
YP1
YP1
Name:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
Formula:C24 H25 Cl N2 O2
SMILES:N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
InChi:InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
Definition date:2021-03-18
Last modified:2021-06-11
Release date:2021-06-16
Identifier:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
XKG
XKG
Name:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
Formula:C24 H27 N3 O3
SMILES:Cc1cc(c(c(c1)C)N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
InChi:InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
Synonyms:Trequinsin
Definition date:2020-12-17
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
RVK
RVK
Name:Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere
Formula:C16 H25 N5 O14 P2
SMILES:CO[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O
InChi:InChI=1S/C16H25N5O14P2/c1-30-16-12(25)10(23)7(34-16)3-32-37(28,29)35-36(26,27)31-2-6-9(22)11(24)15(33-6)21-5-20-8-13(17)18-4-19-14(8)21/h4-7,9-12,15-16,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1
Synonyms:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:2020-10-23
Last modified:2021-06-11
Release date:2021-06-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ZB4
ZB4
Name:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
Formula:C23 H31 N3 O3 S
SMILES:O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
InChi:InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
Definition date:2021-04-13
Last modified:2021-06-11
Release date:2021-06-16
Identifier:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
UQW
UQW
Name:[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
Formula:C17 H20 N2 O3
SMILES:CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12
InChi:InChI=1S/C17H20N2O3/c1-3-15(22-16(20)4-2)17(21)18-10-9-12-11-19-14-8-6-5-7-13(12)14/h4-8,11,15,19H,2-3,9-10H2,1H3,(H,18,21)/t15-/m1/s1
Synonyms:[(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
Definition date:2021-03-09
Last modified:2021-06-11
Release date:2021-06-16
Identifier:[(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
R4W
R4W
Name:1-methylsulfonylethane
Formula:C3 H8 O2 S
SMILES:CC[S](C)(=O)=O
InChi:InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3
Synonyms:trans-3,4-dihydroxysulfolane
Definition date:2020-09-02
Last modified:2021-06-11
Release date:2021-06-16
Identifier:1-methylsulfonylethane
WU4
WU4
Name:(6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
Formula:C28 H37 N3 O
SMILES:N2C(=O)C51N(C(CCC1)C)CC24Cc6c3c(c(ccc3)CC=C(/C)C)nc6C(C)(C)C4C5
InChi:InChI=1S/C28H37N3O/c1-17(2)11-12-19-9-6-10-20-21-14-27-16-31-18(3)8-7-13-28(31,25(32)30-27)15-22(27)26(4,5)24(21)29-23(19)20/h6,9-11,18,22,29H,7-8,12-16H2,1-5H3,(H,30,32)/t18-,22+,27+,28-/m0/s1
Definition date:2020-11-13
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
V5Z
V5Z
Name:DMHBO+
Formula:C22 H25 N4 O5
SMILES:COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
InChi:InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1
Synonyms:[4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
Definition date:2021-04-19
Last modified:2021-06-11
Release date:2021-06-16
Identifier:[4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
TO3
TO3
Name:N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
Formula:C20 H15 F4 N3 O4 S
SMILES:C(=O)(NO)c3ccc(CN(Cc1cnccc1)S(c2cc(c(c(F)c2F)F)F)(=O)=O)cc3
InChi:InChI=1S/C20H15F4N3O4S/c21-15-8-16(18(23)19(24)17(15)22)32(30,31)27(11-13-2-1-7-25-9-13)10-12-3-5-14(6-4-12)20(28)26-29/h1-9,29H,10-11H2,(H,26,28)
Definition date:2020-08-07
Last modified:2021-06-11
Release date:2021-06-16
Identifier:N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
U9E
U9E
Name:3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
Formula:C21 H17 Cl N2 O2
SMILES:CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34
InChi:InChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)
Definition date:2021-02-04
Last modified:2021-06-11
Release date:2021-06-16
Identifier:3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
RGN
RGN
Name:(1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
Formula:C5 H8 F2 O2
SMILES:O[CH]1CC(F)(F)C[CH]1O
InChi:InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
Definition date:2020-09-29
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
QOZ
QOZ
Name:2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:C25 H28 N4 O3 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
InChi:InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)
Definition date:2020-07-13
Last modified:2021-06-11
Release date:2021-06-16
Identifier:2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
SQ0
SQ0
Name:3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
Formula:C14 H24 N2 O5
SMILES:O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O
InChi:InChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2
Definition date:2021-04-12
Last modified:2021-06-11
Release date:2021-06-16
Identifier:3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
FTX
FTX
Name:(1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
Formula:C21 H21 Cl N2 O3
SMILES:COc1cc2CCN(C=O)[CH](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
InChi:InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1
Definition date:2020-06-15
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(1~{S})-1-[(7-chloranyl-1~{H}-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde
HJF
HJF
Name:5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
Formula:C19 H22 N4 O3
SMILES:COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
InChi:InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1
Definition date:2021-01-14
Last modified:2021-06-11
Release date:2021-06-16
Identifier:5-[(3~{S})-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
FO0
FO0
Name:6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
Formula:C20 H18 N6 O2
SMILES:C[CH](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4
InChi:InChI=1S/C20H18N6O2/c1-11-5-4-8-26-18(11)25-17-15(20(26)28)9-14(16(21)24-17)19(27)23-12(2)13-6-3-7-22-10-13/h3-10,12H,1-2H3,(H2,21,24)(H,23,27)/t12-/m0/s1
Definition date:2020-06-11
Last modified:2021-06-11
Release date:2021-06-16
Identifier:6-azanyl-11-methyl-2-oxidanylidene-~{N}-[(1~{S})-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

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