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NKA

NKA
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C33 H43 F N4 O8 S
SMILES:	C12CC3COC1OCC2C3OC(=O)NC(Cc4ccc(cc4)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:	InChI=1S/C33H43FN4O8S/c1-18(2)14-38(47(41,42)23-9-10-26-29(13-23)45-32(36-26)35-19(3)4)15-28(39)27(11-20-5-7-22(34)8-6-20)37-33(40)46-30-21-12-24-25(30)17-44-31(24)43-16-21/h5-10,13,18-19,21,24-25,27-28,30-31,39H,11-12,14-17H2,1-4H3,(H,35,36)(H,37,40)/t21-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2019-05-16
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

QW4

QW4
Name:	2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
Formula:	C21 H19 N2 O S
SMILES:	C=3N(C)c4ccccc4C(=Cc1[n+](CC(C)=O)c2c(s1)cccc2)C=3
InChi:	InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1
Definition date:	2020-01-03
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium

T02

T02
Name:	1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C17 H16 Cl N3 O2
SMILES:	CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13
InChi:	InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)
Definition date:	2019-09-25
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

T06

T06
Name:	6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C20 H22 F N3 O2
SMILES:	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
InChi:	InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)
Definition date:	2019-09-25
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

UAY

UAY
Name:	7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
Formula:	C13 H8 N2 O2 S
SMILES:	c1(ccccc1)c3sc2c(C(NC(C/2=N)=O)=O)c3
InChi:	InChI=1S/C13H8N2O2S/c14-10-11-8(12(16)15-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6,14H,(H,15,16,17)/b14-10-
Definition date:	2020-05-06
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	(7E)-7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione

UBG

UBG
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Formula:	C27 H34 N9 O18 P3
SMILES:	P(O)(OP(OCC(C(C(CN2c3c(N=C1C(NC(N=C12)=O)=O)cc(c(C)c3)C)O)O)O)(O)=O)(=O)OCC4OC(C(C4OP(=O)(O)O)O)n5c6c(nc5)c(N)ncn6
InChi:	InChI=1S/C27H34N9O18P3/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(41)34-27(42)33-24)5-14(37)19(39)15(38)6-50-56(46,47)54-57(48,49)51-7-16-21(53-55(43,44)45)20(40)26(52-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-40H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,28,29,30)(H,34,41,42)(H2,43,44,45)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Definition date:	2020-05-06
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

O7P

O7P
Name:	2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
Formula:	C21 H21 N3 O3
SMILES:	Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
InChi:	InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3
Definition date:	2019-06-17
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile

PW2

PW2
Name:	2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Formula:	C19 H16 N2 O5
SMILES:	COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O
InChi:	InChI=1S/C19H16N2O5/c1-26-15-5-4-11-6-12(2-3-13(11)7-15)14-8-16(22)18(20-9-14)19(25)21-10-17(23)24/h2-9,22H,10H2,1H3,(H,21,25)(H,23,24)
Definition date:	2020-04-29
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

O9E

O9E
Name:	~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
Formula:	C30 H38 N8 O2 S2
SMILES:	CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1
InChi:	InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3
Definition date:	2020-02-24
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide

P4B

P4B
Name:	(2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid
Formula:	C6 H14 N2 O3
SMILES:	C[CH](O)N[CH](CCN)C(O)=O
InChi:	InChI=1S/C6H14N2O3/c1-4(9)8-5(2-3-7)6(10)11/h4-5,8-9H,2-3,7H2,1H3,(H,10,11)/t4-,5+/m0/s1
Definition date:	2020-04-14
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	(2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid

LFW

LFW
Name:	(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
Formula:	C17 H11 I O4
SMILES:	Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)c3
InChi:	InChI=1S/C17H11IO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3
Definition date:	2019-08-14
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

MQC

MQC
Name:	4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
Formula:	C18 H18 N4 O
SMILES:	N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC
InChi:	InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)
Definition date:	2019-12-17
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide

SH7

SH7
Name:	(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
Formula:	C17 H11 Cl O4
SMILES:	Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
InChi:	InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3
Definition date:	2019-08-07
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

SH8

SH8
Name:	6-methyl-2-oxidanylidene-chromene-3-carboxylic acid
Formula:	C11 H8 O4
SMILES:	Cc1ccc2OC(=O)C(=Cc2c1)C(O)=O
InChi:	InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)
Definition date:	2019-08-07
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	6-methyl-2-oxidanylidene-chromene-3-carboxylic acid

OH8

OH8
Name:	~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide
Formula:	C25 H33 N5 O3
SMILES:	COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
InChi:	InChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)
Definition date:	2020-03-10
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide

OHK

OHK
Name:	~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
Formula:	C22 H26 N4 O3
SMILES:	CC(C)Oc1cncc(c1)c2ccc3cnc(n3c2)C(=O)NCC4CCOCC4
InChi:	InChI=1S/C22H26N4O3/c1-15(2)29-20-9-18(11-23-13-20)17-3-4-19-12-24-21(26(19)14-17)22(27)25-10-16-5-7-28-8-6-16/h3-4,9,11-16H,5-8,10H2,1-2H3,(H,25,27)
Definition date:	2020-03-11
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide

CVO

CVO
Name:	piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate
Formula:	C13 H24 F N3 O2
SMILES:	NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2
InChi:	InChI=1S/C13H24FN3O2/c14-13(10-15)3-7-17(8-4-13)12(18)19-9-11-1-5-16-6-2-11/h11,16H,1-10,15H2
Definition date:	2019-05-20
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate

CW0

CW0
Name:	piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
Formula:	C22 H32 F N3 O2
SMILES:	FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4ccccc4
InChi:	InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1
Definition date:	2019-05-20
Last modified:	2020-05-15
Release date:	2020-05-20
Identifier:	piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

D3U

D3U
Name:	2-PCPA derivative
Formula:	C36 H41 N9 O15 P2
SMILES:	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C=CN7c2cc1C)c8ccccc8
InChi:	InChI=1S/C36H41N9O15P2/c1-17-10-21-22(11-18(17)2)45-9-8-20(19-6-4-3-5-7-19)36(45)33(41-35(52)42-34(36)51)43(21)12-23(46)27(48)24(47)13-57-61(53,54)60-62(55,56)58-14-25-28(49)29(50)32(59-25)44-16-40-26-30(37)38-15-39-31(26)44/h3-11,15-16,20,23-25,27-29,32,46-50H,12-14H2,1-2H3,(H,53,54)(H,55,56)(H2,37,38,39)(H,42,51,52)/t20-,23-,24+,25+,27-,28+,29+,32+,36-/m0/s1
Definition date:	2019-06-20
Last modified:	2020-05-15
Release date:	2020-05-20

K36

K36
Name:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H31 N3 O8 S
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
InChi:	InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
Synonyms:	GC376
Definition date:	2011-11-22
Last modified:	2020-05-12
Release date:	2012-08-31
Identifier:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

K45

K45
Name:	4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
Formula:	C19 H23 N3 O3 S
SMILES:	CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
InChi:	InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1
Definition date:	2019-04-18
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

K4B

K4B
Name:	4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide
Formula:	C17 H19 N3 O3 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3ccccc3
InChi:	InChI=1S/C17H19N3O3S/c18-24(22,23)16-8-6-15(7-9-16)17(21)20-11-10-19(13-20)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,18,22,23)
Definition date:	2019-04-22
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide

K4H

K4H
Name:	4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide
Formula:	C19 H23 N3 O3 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
InChi:	InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)
Definition date:	2019-04-22
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

K4N

K4N
Name:	4-oxidanylbenzenesulfonamide
Formula:	C6 H7 N O3 S
SMILES:	N[S](=O)(=O)c1ccc(O)cc1
InChi:	InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
Definition date:	2019-04-24
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	4-oxidanylbenzenesulfonamide

M6Q

M6Q
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C20 H25 N5 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccnc(N)c3
InChi:	InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
Definition date:	2019-10-03
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide

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