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Y1P

Y1P
Name:	4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
Formula:	C13 H19 N3 O4
SMILES:	N2(CCN(C(=O)c1ccco1)CC2)C(NCCOC)=O
InChi:	InChI=1S/C13H19N3O4/c1-19-10-4-14-13(18)16-7-5-15(6-8-16)12(17)11-3-2-9-20-11/h2-3,9H,4-8,10H2,1H3,(H,14,18)
Definition date:	2021-01-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

Y1S

Y1S
Name:	4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:	C12 H14 F3 N3 O3
SMILES:	N2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O
InChi:	InChI=1S/C12H14F3N3O3/c13-12(14,15)8-16-11(20)18-5-3-17(4-6-18)10(19)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,16,20)
Definition date:	2021-01-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

Y2G

Y2G
Name:	N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
Formula:	C14 H21 N3 O4
SMILES:	N2(CCN(C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O
InChi:	InChI=1S/C14H21N3O4/c1-11-3-4-12(21-11)13(18)16-6-8-17(9-7-16)14(19)15-5-10-20-2/h3-4H,5-10H2,1-2H3,(H,15,19)
Definition date:	2021-01-28
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

Y2J

Y2J
Name:	4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
Formula:	C13 H18 Cl N3 O4
SMILES:	N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O
InChi:	InChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19)
Definition date:	2021-01-28
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

Y2M

Y2M
Name:	N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
Formula:	C15 H21 N3 O3
SMILES:	N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
InChi:	InChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)
Definition date:	2021-01-28
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

XB1

XB1
Name:	N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
Formula:	C17 H27 N7 O3 S2
SMILES:	C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
InChi:	InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)
Definition date:	2020-12-08
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea

Y2V

Y2V
Name:	4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:	C13 H16 F3 N3 O3
SMILES:	N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O)CC2
InChi:	InChI=1S/C13H16F3N3O3/c1-9-2-3-10(22-9)11(20)18-4-6-19(7-5-18)12(21)17-8-13(14,15)16/h2-3H,4-8H2,1H3,(H,17,21)
Definition date:	2021-02-01
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

Y31

Y31
Name:	5-bromopyridine-3-carboxylic acid
Formula:	C6 H4 Br N O2
SMILES:	c1(Br)cc(cnc1)C(O)=O
InChi:	InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
Definition date:	2021-02-01
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	5-bromopyridine-3-carboxylic acid

Y34

Y34
Name:	2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
Formula:	C7 H6 O4 S
SMILES:	C2COc1c(csc1C(=O)O)O2
InChi:	InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
Definition date:	2021-02-01
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid

Y3P

Y3P
Name:	(~{Z})-2-oxidanylbut-2-enedioic acid
Formula:	C4 H4 O5
SMILES:	OC(=O)C=C(O)C(O)=O
InChi:	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
Definition date:	2021-02-01
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(~{Z})-2-oxidanylbut-2-enedioic acid

Y3V

Y3V
Name:	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
Formula:	C16 H24 N4 O2
SMILES:	N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
InChi:	InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

Y44

Y44
Name:	N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Formula:	C16 H18 N4 O2 S
SMILES:	N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
InChi:	InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Y47

Y47
Name:	4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
Formula:	C17 H20 N4 O3
SMILES:	N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
InChi:	InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide

VRJ

VRJ
Name:	N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
Formula:	C26 H27 F N2 O5 S
SMILES:	O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F
InChi:	InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
Definition date:	2020-09-09
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide

NWS

NWS
Name:	Moco-AMP
Formula:	C20 H26 Mo N10 O15 P2 S2
SMILES:	NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1
InChi:	InChI=1S/C20H26N10O12P2S2.Mo.2H2O.O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15
Definition date:	2018-12-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1~{R},10~{R},16~{R})-5-azanyl-13,13-bis(oxidanyl)-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl hydrogen phosphate

GKC

GKC
Name:	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C19 H34 O11
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1
Definition date:	2020-09-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

MXB

MXB
Name:	(R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide
Formula:	C18 H21 N7 O2
SMILES:	Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
InChi:	InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1
Synonyms:	(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
Definition date:	2019-10-28
Last modified:	2021-02-12
Release date:	2020-07-15
Identifier:	(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide

LXY

LXY
Name:	(4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide
Formula:	C24 H19 F8 N5 O3 S
SMILES:	CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(=O)=O
InChi:	InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1
Definition date:	2020-04-13
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide

R2K

R2K
Name:	(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
Formula:	C3 H2 Na2 O4
SMILES:	[Na]OC(=O)CC(=O)O[Na]
InChi:	InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7
Definition date:	2020-08-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium

R2Q

R2Q
Name:	3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
Formula:	C20 H13 N3
SMILES:	N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4
InChi:	InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H
Definition date:	2020-08-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile

R5S

R5S
Name:	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:	C23 H26 N8
SMILES:	N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5
InChi:	InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30)
Definition date:	2020-01-30
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

R5Y

R5Y
Name:	4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Formula:	C24 H27 N7
SMILES:	c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CCC=C)nc3)c4ccnc4n5
InChi:	InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)
Definition date:	2020-01-30
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

R61

R61
Name:	2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
Formula:	C26 H29 F3 N6 O2 S
SMILES:	c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F
InChi:	InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33)
Definition date:	2020-01-30
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione

R62

R62
Name:	4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
Formula:	C21 H22 N2 O2
SMILES:	CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25)
Definition date:	2020-09-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid

R6B

R6B
Name:	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Formula:	C23 H27 N O2
SMILES:	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
InChi:	InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
Definition date:	2020-09-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid

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