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CWE

CWE
Name:	R-naringenin
Formula:	C15 H12 O5
SMILES:	Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
InChi:	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1
Definition date:	2017-12-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{R})-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

D9W

D9W
Name:	~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
Formula:	C17 H17 Br N4 O2
SMILES:	C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
InChi:	InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
Definition date:	2018-01-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

8UC

8UC
Name:	(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
Formula:	C23 H20 F N5 O
SMILES:	Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
InChi:	InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile

8UF

8UF
Name:	2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid
Formula:	C25 H28 F N5 O3
SMILES:	Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N
InChi:	InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid

8UO

8UO
Name:	2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid
Formula:	C24 H28 F N5 O3
SMILES:	CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C24H28FN5O3/c1-13(2)24(19(12-26)22(27)33-23-21(24)14(3)28-29-23)16-9-17(25)11-18(10-16)30-6-4-15(5-7-30)8-20(31)32/h9-11,13,15H,4-8,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid

8XL

8XL
Name:	3-[(Z)-2-isocyanoethenyl]-1H-indole
Formula:	C11 H8 N2
SMILES:	c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2
InChi:	InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6-
Definition date:	2017-11-01
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[(Z)-2-isocyanoethenyl]-1H-indole

DVK

DVK
Name:	2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
Formula:	C10 H23 N3 O
SMILES:	NCCCCN1CCN(CCO)CC1
InChi:	InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2
Definition date:	2018-02-02
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol

DVQ

DVQ
Name:	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
Formula:	C8 H18 N2 O2
SMILES:	OCCN1CCN(CCO)CC1
InChi:	InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2
Definition date:	2018-02-02
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol

E1T

E1T
Name:	1,8-naphthyridine-2-carboxylic acid
Formula:	C9 H6 N2 O2
SMILES:	OC(=O)c1ccc2cccnc2n1
InChi:	InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13)
Definition date:	2018-02-09
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1,8-naphthyridine-2-carboxylic acid

E7E

E7E
Name:	~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
Formula:	C17 H16 N4 O2
SMILES:	NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1
InChi:	InChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23)
Definition date:	2018-02-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide

E7H

E7H
Name:	4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
Formula:	C20 H24 N4 O2
SMILES:	NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1
InChi:	InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-
Definition date:	2018-02-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide

E7W

E7W
Name:	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Formula:	C22 H25 N5 O2
SMILES:	NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1
InChi:	InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

E82

E82
Name:	3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
Formula:	C24 H24 N2 O
SMILES:	NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34
InChi:	InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

E85

E85
Name:	3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Formula:	C18 H17 N7 O
SMILES:	NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
InChi:	InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

E88

E88
Name:	(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
Formula:	C20 H23 N5 O2
SMILES:	CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
InChi:	InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid

E8B

E8B
Name:	~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
Formula:	C18 H22 N2 O
SMILES:	CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
InChi:	InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

F2W

F2W
Name:	6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Formula:	C12 H18 N O2
SMILES:	COc1cc2CC[NH+](C)Cc2cc1OC
InChi:	InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1
Definition date:	2018-05-22
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

F2Z

F2Z
Name:	6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
Formula:	C11 H13 N O3
SMILES:	COc1cc2CNC(=O)Cc2cc1OC
InChi:	InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13)
Definition date:	2018-05-22
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one

MCL

MCL
Name:	NZ-(1-CARBOXYETHYL)-LYSINE
Formula:	C9 H16 N2 O4
SMILES:	NC(CCCCN=C(/C)C(O)=O)C(=O)O
InChi:	InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1
Definition date:	2003-09-23
Last modified:	2018-05-29
Identifier:	(E)-N~6~-(1-carboxyethylidene)-L-lysine

SG9

SG9
Name:	Spongistatin-1
Formula:	C63 H95 Cl O21
SMILES:	CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3
InChi:	InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1
Definition date:	2018-01-18
Last modified:	2018-05-25
Release date:	2018-05-30

RN3

RN3
Name:	methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate
Formula:	C43 H45 Cl N8 O9 S
SMILES:	n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O
InChi:	InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1
Definition date:	2017-11-17
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate

RN6

RN6
Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
Formula:	C42 H45 Cl N8 O7 S
SMILES:	n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl
InChi:	InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
Definition date:	2017-11-22
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide

9EN

9EN
Name:	~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
Formula:	C16 H20 F N3 O3 S
SMILES:	CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
InChi:	InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
Definition date:	2017-05-12
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

8FH

8FH
Name:	2,2,2-tris-chloroethanol
Formula:	C2 H3 Cl3 O
SMILES:	OCC(Cl)(Cl)Cl
InChi:	InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Definition date:	2017-02-05
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2,2,2-tris(chloranyl)ethanol

9TV

9TV
Name:	3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
Formula:	C20 H21 N5 O
SMILES:	c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O
InChi:	InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26)
Definition date:	2017-06-07
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide

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