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ERZ
ERZ
Name:~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
Formula:C10 H13 N5
SMILES:Cn1ncc(Nc2ncc(C)cn2)c1C
InChi:InChI=1S/C10H13N5/c1-7-4-11-10(12-5-7)14-9-6-13-15(3)8(9)2/h4-6H,1-3H3,(H,11,12,14)
Definition date:2018-04-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
ESK
ESK
Name:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
Formula:C27 H28 Cl N5 O4
SMILES:OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
InChi:InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m1/s1
Definition date:2018-04-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
ESN
ESN
Name:(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
Formula:C29 H32 Cl N5 O4
SMILES:C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(C)c5
InChi:InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
Definition date:2018-04-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
ESQ
ESQ
Name:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
Formula:C23 H28 Cl N5 O3
SMILES:Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
InChi:InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
Definition date:2018-04-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
ESW
ESW
Name:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
Formula:C28 H30 Cl N5 O3
SMILES:CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
InChi:InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
Definition date:2018-04-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
EU2
EU2
Name:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
Formula:C17 H17 Cl N4 O2
SMILES:Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3
InChi:InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
Definition date:2018-04-13
Last modified:2018-05-25
Release date:2018-05-30
Identifier:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
EVK
EVK
Name:4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
Formula:C21 H22 Cl2 N4 O2
SMILES:CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
InChi:InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
Definition date:2018-04-25
Last modified:2018-05-25
Release date:2018-05-30
Identifier:4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
EVQ
EVQ
Name:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
Formula:C28 H30 Cl N5 O4
SMILES:COc1cccc(c1)[CH](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
InChi:InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
Definition date:2018-04-25
Last modified:2018-05-25
Release date:2018-05-30
Identifier:2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
RA5
RA5
Name:8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide
Formula:C17 H14 N2 O6 S
SMILES:COc1cccc2C=C(C(=O)Nc3ccc(cc3)[S](N)(=O)=O)C(=O)Oc12
InChi:InChI=1S/C17H14N2O6S/c1-24-14-4-2-3-10-9-13(17(21)25-15(10)14)16(20)19-11-5-7-12(8-6-11)26(18,22)23/h2-9H,1H3,(H,19,20)(H2,18,22,23)
Definition date:2017-05-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide
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
9CK
9CK
Name:1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula:C19 H22 Br N5 O2
SMILES:Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
InChi:InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
Definition date:2017-05-07
Last modified:2018-05-25
Release date:2018-05-30
Identifier:1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
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
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
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
9WT
9WT
Name:Cefepime
Formula:C19 H25 N6 O5 S2
SMILES:CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
InChi:InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
Definition date:2017-07-20
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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
94X
94X
Name:(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
Formula:C12 H13 Br O3
SMILES:Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
InChi:InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1
Definition date:2017-12-21
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
95E
95E
Name:Ethambutol
Formula:C10 H24 N2 O2
SMILES:CC[CH](CO)NCCN[CH](CC)CO
InChi:InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Definition date:2017-04-21
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol
962
962
Name:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
Formula:C8 H19 N O3
SMILES:C[CH](O)CN(CCO)C[CH](C)O
InChi:InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
Definition date:2017-04-25
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
9A5
9A5
Name:(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
Formula:C30 H36 Cl N5 O
SMILES:N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
InChi:InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m0/s1
Definition date:2017-05-02
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
9AE
9AE
Name:(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
Formula:C11 H25 N
SMILES:CC(C)CCC[CH](C)NC(C)C
InChi:InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
Definition date:2017-05-03
Last modified:2018-05-25
Release date:2018-05-30
Identifier:(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
9AK
9AK
Name:N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
Formula:C6 H16 N2 O
SMILES:CC(C)(N)CNCCO
InChi:InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3
Definition date:2017-05-03
Last modified:2018-05-25
Release date:2018-05-30
Identifier:2-[(2-azanyl-2-methyl-propyl)amino]ethanol
A57
A57
Name:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
Formula:C17 H26 N3
SMILES:CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
Definition date:2017-07-06
Last modified:2018-05-25
Release date:2018-05-30
Identifier:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
C3Z
C3Z
Name:3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
Formula:C23 H18 N4 O
SMILES:Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
InChi:InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)
Definition date:2017-11-11
Last modified:2018-05-25
Release date:2018-05-30
Identifier:3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol

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