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P71
P71
Name:(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid
Formula:C17 H19 N2 O7 P
SMILES:C(C(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O
InChi:InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+
Definition date:2018-06-22
Last modified:2018-10-05
Release date:2018-10-10
Identifier:(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid
EXW
EXW
Name:2-fluoro-3,7,18-dolabellatriene
Formula:C20 H31 F
SMILES:CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F
InChi:InChI=1S/C20H31F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,17-18H,1,6,8-13H2,2-5H3/b15-7?,19-16-/t17-,18+,20+/m0/s1
Definition date:2018-05-03
Last modified:2018-10-05
Release date:2018-10-10
Identifier:(1~{R},3~{a}~{R},12~{a}~{R})-5-fluoranyl-3~{a},6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12~{a}-octahydro-1~{H}-cyclopenta[11]annulene
EYW
EYW
Name:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide
Formula:C14 H24 N4 O2 S
SMILES:O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3
InChi:InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10+,11+,13+/m1/s1
Definition date:2018-05-07
Last modified:2018-10-05
Release date:2018-10-10
Identifier:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide
F5E
F5E
Name:~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
Formula:C28 H40 N4 O2 S
SMILES:CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
InChi:InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3
Definition date:2018-06-01
Last modified:2018-10-05
Release date:2018-10-10
Identifier:~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
AY2
AY2
Name:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
Formula:C25 H23 N3 O4
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
InChi:InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30)
Definition date:2017-08-30
Last modified:2018-10-05
Release date:2018-10-10
Identifier:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
B0E
B0E
Name:1,3-bis(oxidanyl)benzo[c]chromen-6-one
Formula:C13 H8 O4
SMILES:Oc1cc(O)c2c(OC(=O)c3ccccc23)c1
InChi:InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H
Definition date:2017-08-31
Last modified:2018-10-05
Release date:2018-10-10
Identifier:1,3-bis(oxidanyl)benzo[c]chromen-6-one
B4T
B4T
Name:mono-PEGylated sulfonatocalix[4]arene
Formula:C63 H94 O33 S4
SMILES:O=S(O)(=O)c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)(=O)=O)c5)O)S(O)(=O)=O)O
InChi:InChI=1S/C63H94O33S4/c1-79-2-3-80-4-5-81-6-7-82-8-9-83-10-11-84-12-13-85-14-15-86-16-17-87-18-19-88-20-21-89-22-23-90-24-25-91-26-27-92-28-29-93-30-31-94-32-33-95-34-35-96-63-54-38-52-44-57(98(70,71)72)42-50(61(52)65)36-48-40-56(97(67,68)69)41-49(60(48)64)37-51-43-58(99(73,74)75)45-53(62(51)66)39-55(63)47-59(46-54)100(76,77)78/h40-47,64-66H,2-39H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
Definition date:2017-09-14
Last modified:2018-10-05
Release date:2018-10-10
Identifier:25-[(2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaoxadopentacontan-52-yl)oxy]-26,27,28-trihydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
B4X
B4X
Name:di-PEGylated sulfonatocalix[4]arene
Formula:C82 H132 O42 S4
SMILES:COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:InChI=1S/C82H132O42S4/c1-97-3-5-99-7-9-101-11-13-103-15-17-105-19-21-107-23-25-109-27-29-111-31-33-113-35-37-115-39-41-117-43-45-119-47-49-121-51-53-123-81-71-55-67-59-75(125(85,86)87)61-69(79(67)83)57-73-65-78(128(94,95)96)66-74(58-70-62-76(126(88,89)90)60-68(80(70)84)56-72(81)64-77(63-71)127(91,92)93)82(73)124-54-52-122-50-48-120-46-44-118-42-40-116-38-36-114-34-32-112-30-28-110-26-24-108-22-20-106-18-16-104-14-12-102-10-8-100-6-4-98-2/h59-66,83-84H,3-58H2,1-2H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)
Definition date:2017-09-14
Last modified:2018-10-05
Release date:2018-10-10
B5B
B5B
Name:1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
Formula:C19 H24 N4
SMILES:CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3
InChi:InChI=1S/C19H24N4/c1-16(2)13-18-19(17-7-4-3-5-8-17)21-15-23(18)11-6-10-22-12-9-20-14-22/h3-5,7-9,12,14-16H,6,10-11,13H2,1-2H3
Definition date:2017-09-13
Last modified:2018-10-05
Release date:2018-10-10
Identifier:1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
HJ4
HJ4
Name:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
Formula:C32 H41 N O2
SMILES:C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
InChi:InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1
Definition date:2018-07-03
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
HJJ
HJJ
Name:4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
Formula:C21 H22 O4
SMILES:c1(c3c(cc2OC(C=Cc12)=O)occ3)OCC=C(/C)CC/C=C(C)C
InChi:InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Definition date:2018-07-05
Last modified:2018-09-28
Release date:2018-10-03
Identifier:4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
S73
S73
Name:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
Formula:C19 H20 F3 N3 O4
SMILES:[N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O
InChi:InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1
Definition date:2018-09-11
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
G7T
G7T
Name:~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
Formula:C26 H24 F4 N6 O2
SMILES:CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
InChi:InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)
Definition date:2018-09-04
Last modified:2018-09-28
Release date:2018-10-03
Identifier:~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
G7W
G7W
Name:(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
Formula:C25 H20 F4 N6 O2
SMILES:CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
InChi:InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+
Definition date:2018-09-04
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
9OF
9OF
Name:8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
Formula:C15 H17 N3 O
SMILES:c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N
InChi:InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18)
Definition date:2018-06-14
Last modified:2018-09-28
Release date:2018-10-03
Identifier:8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
9OL
9OL
Name:5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
Formula:C21 H26 N4
SMILES:c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C
InChi:InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)
Definition date:2018-06-14
Last modified:2018-09-28
Release date:2018-10-03
Identifier:5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
BY5
BY5
Name:(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
Formula:C9 H5 F3 O2 S
SMILES:OC(=O)C(S)=Cc1c(F)ccc(F)c1F
InChi:InChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
Definition date:2017-10-30
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
C0W
C0W
Name:(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
Formula:C11 H8 O2 S2
SMILES:OC(=O)C(S)=Cc1csc2ccccc12
InChi:InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
Definition date:2017-11-04
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
C3W
C3W
Name:4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
Formula:C12 H12 F N O4
SMILES:CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O
InChi:InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
Definition date:2017-11-10
Last modified:2018-09-28
Release date:2018-10-03
Identifier:4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CF8
CF8
Name:(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
Formula:C20 H16 O2 S
SMILES:OC(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2
InChi:InChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-
Definition date:2017-11-24
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
GKP
GKP
Name:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Formula:C22 H18 O12
SMILES:c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
InChi:InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Definition date:2018-05-24
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
CQJ
CQJ
Name:4-methylpyridin-2-ol
Formula:C6 H7 N O
SMILES:c1(O)cc(ccn1)C
InChi:InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
Definition date:2017-09-28
Last modified:2018-09-28
Release date:2018-10-03
Identifier:4-methylpyridin-2-ol
CQV
CQV
Name:5-butylpyridine-2-carboxylic acid
Formula:C10 H13 N O2
SMILES:C(c1ncc(CCCC)cc1)(O)=O
InChi:InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
Definition date:2017-09-29
Last modified:2018-09-28
Release date:2018-10-03
Identifier:5-butylpyridine-2-carboxylic acid
CU7
CU7
Name:(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate
Formula:C6 H15 O8 P
SMILES:C(C(COP(OCC(CO)O)(O)=O)O)O
InChi:InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+
Definition date:2017-10-02
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate
CVJ
CVJ
Name:(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
Formula:C20 H23 N3 O2
SMILES:c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C
InChi:InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1
Definition date:2017-10-04
Last modified:2018-09-28
Release date:2018-10-03
Identifier:(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

224004

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