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9QM

9QM
Name:	8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
Formula:	C25 H22 F2 N4 O2
SMILES:	CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(Oc5ccc(F)cc5)cc4
InChi:	InChI=1S/C25H22F2N4O2/c1-29-13-15-30(16-14-29)25-28-23-21(3-2-4-22(23)27)24(32)31(25)18-7-11-20(12-8-18)33-19-9-5-17(26)6-10-19/h2-12H,13-16H2,1H3
Definition date:	2023-04-18
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one

OIQ

OIQ
Name:	[(1R,3R,4R,7S)-5-[(E)-N,N'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
Formula:	C14 H22 N5 O8 P
SMILES:	CNC(=NC)N1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=C(C)C(=O)NC3=O
InChi:	InChI=1S/C14H22N5O8P/c1-7-4-18(13(22)17-10(7)21)11-8-9(20)14(27-11,6-26-28(23,24)25)5-19(8)12(15-2)16-3/h4,8-9,11,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)(H2,23,24,25)/t8-,9+,11-,14-/m1/s1
Definition date:	2023-02-02
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	[(1~{R},3~{R},4~{R},7~{S})-5-[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

0AN

0AN
Name:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C28 H26 Cl3 N3 O3 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5ccccn5
InChi:	InChI=1S/C28H26Cl3N3O3S/c29-21-14-22(30)16-24(15-21)38(36,37)34-26-9-5-10-27(34)28(35)33(18-23-7-3-4-13-32-23)17-20(26)12-11-19-6-1-2-8-25(19)31/h1-4,6-8,11-16,20,26-27H,5,9-10,17-18H2/b12-11+/t20-,26+,27-/m0/s1
Definition date:	2023-07-10
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

F5W

F5W
Name:	2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine
Formula:	C14 H21 N2
SMILES:	CCC[n+]1c2CCCc2c(N)c3CCCc13
InChi:	InChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1
Synonyms:	2-Propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine
Definition date:	2023-06-28
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine

Z4Y

Z4Y
Name:	6-thio-alpha-D-mannopyranose
Formula:	C6 H12 O5 S
SMILES:	OC1C(O)C(OC(O)C1O)CS
InChi:	InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1
Synonyms:	6-thio-alpha-D-mannose
Definition date:	2012-12-17
Last modified:	2023-08-03
Release date:	2018-08-01
Identifier:	6-thio-alpha-D-mannopyranose

TK0

TK0
Name:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
Formula:	C37 H34 N6 O2 S2
SMILES:	O=C(NCc1ccc2sccc2c1)C1CCCN(C1)c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccnc2)cc1
InChi:	InChI=1S/C37H34N6O2S2/c44-34(12-8-26-3-1-15-38-21-26)39-16-13-25-5-9-28(10-6-25)33-20-31-35(41-24-42-37(31)47-33)43-17-2-4-30(23-43)36(45)40-22-27-7-11-32-29(19-27)14-18-46-32/h1,3,5-12,14-15,18-21,24,30H,2,4,13,16-17,22-23H2,(H,39,44)(H,40,45)/b12-8+/t30-/m0/s1
Definition date:	2022-07-25
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide

R4O

R4O
Name:	methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Formula:	C12 H13 N5 O6 S2
SMILES:	COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
InChi:	InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
Synonyms:	Thifensulfuron-methyl
Definition date:	2023-03-31
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

RXF

RXF
Name:	methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
Formula:	C15 H18 N6 O6 S
SMILES:	CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1
InChi:	InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)
Synonyms:	Ethametsulfuron methyl
Definition date:	2023-04-03
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate

SD7

SD7
Name:	4-[(2~{S})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
Formula:	C14 H19 N3 O S
SMILES:	COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N
InChi:	InChI=1S/C14H19N3OS/c1-8(7-15)5-9-3-4-11(18-2)13-10(9)6-12(19-13)14(16)17/h3-4,6,8H,5,7,15H2,1-2H3,(H3,16,17)/t8-/m0/s1
Definition date:	2022-12-15
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	4-[(2~{S})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide

RY0

RY0
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide
Formula:	C22 H20 Cl N3 O2 S
SMILES:	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(Cl)cc4)c2
InChi:	InChI=1S/C22H20ClN3O2S/c23-16-5-7-18(8-6-16)28-22(9-2-10-22)21(27)26-17-4-1-3-14(11-17)15-12-19(20(24)25)29-13-15/h1,3-8,11-13H,2,9-10H2,(H3,24,25)(H,26,27)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide

RYR

RYR
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
Formula:	C22 H20 F3 N3 O2 S
SMILES:	CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C22H20F3N3O2S/c1-21(2,30-17-8-6-15(7-9-17)22(23,24)25)20(29)28-16-5-3-4-13(10-16)14-11-18(19(26)27)31-12-14/h3-12H,1-2H3,(H3,26,27)(H,28,29)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide

SE3

SE3
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
Formula:	C21 H21 Cl N4 O S
SMILES:	CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H21ClN4OS/c1-21(2,26-16-8-6-15(22)7-9-16)20(27)25-17-5-3-4-13(10-17)14-11-18(19(23)24)28-12-14/h3-12,26H,1-2H3,(H3,23,24)(H,25,27)
Definition date:	2022-12-15
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide

U0L

U0L
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide
Formula:	C21 H19 Cl F N3 O2 S
SMILES:	CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H19ClFN3O2S/c1-21(2,28-15-6-7-16(22)17(23)10-15)20(27)26-14-5-3-4-12(8-14)13-9-18(19(24)25)29-11-13/h3-11H,1-2H3,(H3,24,25)(H,26,27)
Definition date:	2023-01-18
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide

RZC

RZC
Name:	2-[3,4-bis(chloranyl)phenoxy]-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
Formula:	C21 H19 Cl2 N3 O2 S
SMILES:	CC(C)(Oc1ccc(Cl)c(Cl)c1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H19Cl2N3O2S/c1-21(2,28-15-6-7-16(22)17(23)10-15)20(27)26-14-5-3-4-12(8-14)13-9-18(19(24)25)29-11-13/h3-11H,1-2H3,(H3,24,25)(H,26,27)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	2-[3,4-bis(chloranyl)phenoxy]-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide

SSX

SSX
Name:	4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
Formula:	C14 H19 N3 O S
SMILES:	COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N
InChi:	InChI=1S/C14H19N3OS/c1-8(7-15)5-9-3-4-11(18-2)13-10(9)6-12(19-13)14(16)17/h3-4,6,8H,5,7,15H2,1-2H3,(H3,16,17)/t8-/m1/s1
Definition date:	2022-12-19
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide

RZL

RZL
Name:	2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
Formula:	C21 H20 Br N3 O2 S
SMILES:	CC(C)(Oc1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H20BrN3O2S/c1-21(2,27-17-8-6-15(22)7-9-17)20(26)25-16-5-3-4-13(10-16)14-11-18(19(23)24)28-12-14/h3-12H,1-2H3,(H3,23,24)(H,25,26)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide

RZT

RZT
Name:	4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
Formula:	C24 H25 Cl N4 O2 S
SMILES:	N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c4)C(N)=N
InChi:	InChI=1S/C24H25ClN4O2S/c25-17-4-6-20(7-5-17)31-24(10-8-18(26)9-11-24)23(30)29-19-3-1-2-15(12-19)16-13-21(22(27)28)32-14-16/h1-7,12-14,18H,8-11,26H2,(H3,27,28)(H,29,30)/t18-,24+
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide

S0O

S0O
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide
Formula:	C21 H21 N3 O2 S
SMILES:	CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H21N3O2S/c1-21(2,26-17-9-4-3-5-10-17)20(25)24-16-8-6-7-14(11-16)15-12-18(19(22)23)27-13-15/h3-13H,1-2H3,(H3,22,23)(H,24,25)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide

S0U

S0U
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide
Formula:	C21 H22 N4 O S
SMILES:	CC(C)(Nc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:	InChI=1S/C21H22N4OS/c1-21(2,25-16-8-4-3-5-9-16)20(26)24-17-10-6-7-14(11-17)15-12-18(19(22)23)27-13-15/h3-13,25H,1-2H3,(H3,22,23)(H,24,26)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide

S1I

S1I
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide
Formula:	C24 H23 F2 N3 O2 S
SMILES:	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
InChi:	InChI=1S/C24H23F2N3O2S/c25-24(26)11-9-23(10-12-24,31-19-7-2-1-3-8-19)22(30)29-18-6-4-5-16(13-18)17-14-20(21(27)28)32-15-17/h1-8,13-15H,9-12H2,(H3,27,28)(H,29,30)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide

S1R

S1R
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide
Formula:	C23 H23 N3 O3 S
SMILES:	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccccc4)c2
InChi:	InChI=1S/C23H23N3O3S/c24-21(25)20-14-17(15-30-20)16-5-4-6-18(13-16)26-22(27)23(9-11-28-12-10-23)29-19-7-2-1-3-8-19/h1-8,13-15H,9-12H2,(H3,24,25)(H,26,27)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide

U3B

U3B
Name:	Omadacycline
Formula:	C29 H40 N4 O7
SMILES:	CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C
InChi:	InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
Synonyms:	Omadacycline
Definition date:	2023-01-24
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12~{a}-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

R9X

R9X
Name:	[(R)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid
Formula:	C21 H30 N O4 P
SMILES:	CCCCCCCCCC(=O)N[CH](c1cccc2ccccc12)[P](O)(O)=O
InChi:	InChI=1S/C21H30NO4P/c1-2-3-4-5-6-7-8-16-20(23)22-21(27(24,25)26)19-15-11-13-17-12-9-10-14-18(17)19/h9-15,21H,2-8,16H2,1H3,(H,22,23)(H2,24,25,26)/t21-/m1/s1
Definition date:	2022-11-28
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	[(~{R})-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid

S2E

S2E
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
Formula:	C23 H22 Cl N3 O3 S
SMILES:	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2
InChi:	InChI=1S/C23H22ClN3O3S/c24-17-4-6-19(7-5-17)30-23(8-10-29-11-9-23)22(28)27-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14H,8-11H2,(H3,25,26)(H,27,28)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide

S2U

S2U
Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide
Formula:	C22 H23 N3 O3 S
SMILES:	COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
InChi:	InChI=1S/C22H23N3O3S/c1-22(2,28-18-9-7-17(27-3)8-10-18)21(26)25-16-6-4-5-14(11-16)15-12-19(20(23)24)29-13-15/h4-13H,1-3H3,(H3,23,24)(H,25,26)
Definition date:	2022-12-09
Last modified:	2023-07-28
Release date:	2023-08-02
Identifier:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide

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