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H9B

H9B
Name:	(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
Formula:	C21 H24 F3 N3 O
SMILES:	CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide

H9H

H9H
Name:	1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
Formula:	C28 H35 N5 O3 S
SMILES:	CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
InChi:	InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide

H9J

H9J
Name:	2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
Formula:	C9 H14 F3 N O6
SMILES:	C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)O
InChi:	InChI=1S/C9H14F3NO6/c10-9(11,12)8(19)13-3-6(17)4(15)2(1-14)5(16)7(3)18/h2-7,14-18H,1H2,(H,13,19)/t2-,3-,4-,5-,6-,7-/m1/s1
Definition date:	2018-06-18
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

HB5

HB5
Name:	(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
Formula:	C28 H33 N5 O3 S2
SMILES:	CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N
InChi:	InChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide

HB8

HB8
Name:	[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:	C13 H17 B N O5 S
SMILES:	CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
InChi:	InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
Definition date:	2018-12-04
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

HCH

HCH
Name:	(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
Formula:	C9 H8 B O5 S
SMILES:	OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
InChi:	InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide

HCQ

HCQ
Name:	[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:	C9 H11 B N O3 S
SMILES:	NCc1ccc2sc(cc2c1)[B-](O)(O)O
InChi:	InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

HD5

HD5
Name:	[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
Formula:	C9 H10 B N O2 S
SMILES:	NCc1ccc2sc(cc2c1)B(O)O
InChi:	InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid

KU1

KU1
Name:	N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
Formula:	C11 H9 N3 O4
SMILES:	C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O
InChi:	InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)
Definition date:	2019-01-14
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine

HRS

HRS
Name:	5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide
Formula:	C10 H7 Br N2 O4 S2
SMILES:	c1(sc(cc1)Br)S(Nc2ccc(cc2)N(=O)=O)(=O)=O
InChi:	InChI=1S/C10H7BrN2O4S2/c11-9-5-6-10(18-9)19(16,17)12-7-1-3-8(4-2-7)13(14)15/h1-6,12H
Definition date:	2018-07-18
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide

J6H

J6H
Name:	(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid
Formula:	C14 H12 Cl N O3
SMILES:	OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
InChi:	InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1
Definition date:	2019-02-07
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid

J6K

J6K
Name:	(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
Formula:	C26 H28 N4 O5 S
SMILES:	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
InChi:	InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)/t22-/m0/s1
Definition date:	2019-02-07
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid

J6N

J6N
Name:	(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Formula:	C16 H14 Cl N3 O2
SMILES:	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
InChi:	InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1
Definition date:	2019-02-07
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

J6Q

J6Q
Name:	(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Formula:	C17 H16 Cl N3 O2
SMILES:	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
InChi:	InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1
Definition date:	2019-02-08
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

J6T

J6T
Name:	2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
Formula:	C23 H23 N O4
SMILES:	N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
InChi:	InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1
Definition date:	2019-02-08
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

J7B

J7B
Name:	2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:	C22 H20 N2 O3
SMILES:	NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
InChi:	InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
Definition date:	2019-02-08
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

J8H

J8H
Name:	(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
Formula:	C27 H28 N4 O6 S
SMILES:	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
InChi:	InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1
Definition date:	2019-02-09
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid

9RR

9RR
Name:	5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
Formula:	C27 H32 N8 O2
SMILES:	Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(CC)nc(nc4N)N
InChi:	InChI=1S/C27H32N8O2/c1-3-20-22(24(28)34-26(30)32-20)16-6-10-18(11-7-16)36-14-5-15-37-19-12-8-17(9-13-19)23-21(4-2)33-27(31)35-25(23)29/h6-13H,3-5,14-15H2,1-2H3,(H4,28,30,32,34)(H4,29,31,33,35)
Definition date:	2018-07-04
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)

EP8

EP8
Name:	5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
Formula:	C21 H19 N3 O3
SMILES:	OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
InChi:	InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
Definition date:	2018-04-06
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid

EQ5

EQ5
Name:	3-indol-1-ylpropanoic acid
Formula:	C11 H11 N O2
SMILES:	OC(=O)CCn1ccc2ccccc12
InChi:	InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
Definition date:	2018-04-09
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	3-indol-1-ylpropanoic acid

EQQ

EQQ
Name:	Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
Formula:	C40 H20 N14 Ru
SMILES:	[Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9
InChi:	InChI=1S/C20H8N6.2C10H6N4.Ru/c21-9-11-7-15-16(8-12(11)10-22)26-20-14-4-2-6-24-18(14)17-13(19(20)25-15)3-1-5-23-17
Definition date:	2018-04-10
Last modified:	2019-04-19
Release date:	2019-04-24

EU5

EU5
Name:	(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
Formula:	C26 H36 Cl N7 O4 S
SMILES:	NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
InChi:	InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1
Definition date:	2018-04-16
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

CHL

CHL
Name:	CHLOROPHYLL B
Formula:	C55 H70 Mg N4 O6
SMILES:	CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
InChi:	InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42
Definition date:	1999-07-08
Last modified:	2019-04-16

VKE

VKE
Name:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
Formula:	C11 H9 O7 P
SMILES:	C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:	InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid

JR3

JR3
Name:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12
Definition date:	2019-01-10
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

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