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TQS

TQS
Name:	(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:	C12 H17 N3 O2
SMILES:	N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
InChi:	InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
Definition date:	2020-03-30
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

96H

96H
Name:	Triisopropanolamine
Formula:	C9 H21 N O3
SMILES:	C[CH](O)CN(C[CH](C)O)C[CH](C)O
InChi:	InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
Definition date:	2017-04-25
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol

JWQ

JWQ
Name:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:	C14 H9 F3 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
InChi:	InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
Definition date:	2019-04-09
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

K0N

K0N
Name:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H18 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
InChi:	InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0Z

K0Z
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C13 H9 Br N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn2
InChi:	InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
Definition date:	2019-04-14
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K1B

K1B
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C12 H6 Br N5 O4 S
SMILES:	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
InChi:	InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
Definition date:	2019-04-15
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

C1U

C1U
Name:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

C3L

C3L
Name:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

MJD

MJD
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C33 H42 F2 N4 O8 S
SMILES:	C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:	InChI=1S/C33H42F2N4O8S/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)46-32(37-26)36-18(3)4)14-28(40)27(9-19-7-21(34)11-22(35)8-19)38-33(41)47-30-20-10-24-25(30)16-45-31(24)44-15-20/h5-8,11-12,17-18,20,24-25,27-28,30-31,40H,9-10,13-16H2,1-4H3,(H,36,37)(H,38,41)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2019-04-04
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

CV5

CV5
Name:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
Definition date:	2017-12-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

D4O

D4O
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
Definition date:	2019-06-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4U

D4U
Name:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O4
SMILES:	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
Definition date:	2019-06-28
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4X

D4X
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula:	C17 H23 N O3
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:	InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one

D5F

D5F
Name:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C17 H20 O4
SMILES:	C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

D5O

D5O
Name:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C16 H18 O4
SMILES:	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:	InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

5U0

5U0
Name:	s-farnesyl-l-cysteine methyl ester
Formula:	C19 H33 N O2 S
SMILES:	COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Definition date:	2015-12-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

EVC

EVC
Name:	N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O4 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
InChi:	InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVL

EVL
Name:	N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O3 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
InChi:	InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVR

EVR
Name:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
Formula:	C39 H52 N8 O5 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
InChi:	InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide

O6G

O6G
Name:	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
Formula:	C14 H17 N3 O2 S
SMILES:	c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
InChi:	InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3
Definition date:	2019-06-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide

O6J

O6J
Name:	N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide
Formula:	C15 H19 N3 O2 S
SMILES:	c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O
InChi:	InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3
Definition date:	2019-06-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide

O9A

O9A
Name:	5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
Formula:	C20 H19 F N2 O4 S
SMILES:	c3(C(=O)NNS(c1cc2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C
InChi:	InChI=1S/C20H19FN2O4S/c1-3-27-16-10-13(2)19(21)18(12-16)20(24)22-23-28(25,26)17-9-8-14-6-4-5-7-15(14)11-17/h4-12,23H,3H2,1-2H3,(H,22,24)
Definition date:	2019-06-19
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide

O9D

O9D
Name:	5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
Formula:	C16 H17 F N2 O4 S
SMILES:	c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
InChi:	InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)
Definition date:	2019-06-19
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide

O9G

O9G
Name:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
Formula:	C17 H15 F N4 O3 S
SMILES:	c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2ccccc2)(=O)=O)ncc3
InChi:	InChI=1S/C17H15FN4O3S/c1-12-10-13(22-9-5-8-19-22)11-15(16(12)18)17(23)20-21-26(24,25)14-6-3-2-4-7-14/h2-11,21H,1H3,(H,20,23)
Definition date:	2019-06-19
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide

O9P

O9P
Name:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
Formula:	C17 H17 F N2 O4 S
SMILES:	[C@H](=C)COc2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F
InChi:	InChI=1S/C17H17FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h3-8,10-11,20H,1,9H2,2H3,(H,19,21)
Definition date:	2019-06-19
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide

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