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QLT
QLT
Name:Triethyltin bromide
Formula:C6 H15 Br Sn
SMILES:CC[Sn](Br)(CC)CC
InChi:InChI=1S/3C2H5.BrH.Sn/c3*1-2
Synonyms:bromanyl(triethyl)stannane
Definition date:2020-06-29
Last modified:2021-03-01
Release date:2020-11-18
Identifier:bromanyl(triethyl)stannane
B4Q
B4Q
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
Formula:C25 H27 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C
InChi:InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
Synonyms:CAM4739
Definition date:2017-09-09
Last modified:2021-03-01
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
B5L
B5L
Name:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
Formula:C13 H38 N5
SMILES:C([N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])CCC[NH3+]
InChi:InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4
Synonyms:N4-bis(aminopropyl)spermidine
Definition date:2019-01-16
Last modified:2021-03-01
Release date:2019-06-26
Identifier:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
QO4
QO4
Name:5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
Formula:C20 H23 F6 N7 O3
SMILES:C(CC(=O)N1CCN(CC1)c2ncc(C(F)(F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F
InChi:InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
Synonyms:RBN-2397
Definition date:2019-11-27
Last modified:2021-03-01
Release date:2020-12-16
Identifier:5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
B65
B65
Name:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Formula:C16 H19 O7 P S
SMILES:O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
InChi:InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
Synonyms:BPH-652
Definition date:2007-11-14
Last modified:2021-03-01
Identifier:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
QP8
QP8
Name: tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Formula:C19 H25 N5 O3
SMILES:CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O
InChi:InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-12-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,12,25H,8-11H2,1-3H3,(H2,20,22)
Synonyms:~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Definition date:2020-07-15
Last modified:2021-03-01
Release date:2020-10-07
Identifier:~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
B7A
B7A
Name:2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
Formula:C10 H15 N2 O15 P3
SMILES:C2(COP(=O)(O)OP(O)(OP(=O)(O)O)=O)C(CC(N1C(NC(C(C=O)=C1)=O)=O)O2)O
InChi:InChI=1S/C10H15N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,14H,1,4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Synonyms:5-FodUTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
B7J
B7J
Name:2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
Formula:C10 H16 N3 O14 P3
SMILES:C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1C(N=C(C(C=O)=C1)N)=O)O2)O
InChi:InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Synonyms:5-FodCTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
B7P
B7P
Name:2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
Formula:C9 H14 F N2 O14 P3
SMILES:C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O
InChi:InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Synonyms:5-FdUTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
B81
B81
Name:(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
Formula:C19 H30 O2
SMILES:OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
InChi:InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Synonyms:5-Androstenediol
Definition date:2009-07-29
Last modified:2021-03-01
Identifier:(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
QSB
QSB
Name:3 bromo 4 hydroxybenzoic acid
Formula:C7 H5 Br O3
SMILES:OC(=O)c1ccc(O)c(Br)c1
InChi:InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
Synonyms:3-bromanyl-4-oxidanyl-benzoic acid
Definition date:2020-07-31
Last modified:2021-03-01
Release date:2020-09-16
Identifier:3-bromanyl-4-oxidanyl-benzoic acid
BA5
BA5
Name:methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
Formula:C10 H9 N3 O4
SMILES:COC(=O)C1=C(N)c2cccnc2N(O)C1=O
InChi:InChI=1S/C10H9N3O4/c1-17-10(15)6-7(11)5-3-2-4-12-8(5)13(16)9(6)14/h2-4,16H,11H2,1H3
Synonyms:XZ462
Definition date:2017-09-29
Last modified:2021-03-01
Release date:2018-04-11
Identifier:methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
BAG
BAG
Name:N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE
Formula:C13 H19 N5 O2
SMILES:O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1
InChi:InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17)
Synonyms:BENZOYL-L-ARGININE AMIDE
Definition date:2004-05-13
Last modified:2021-03-01
Identifier:N-{(1E)-1-[amino(hydroxy)methylidene]-4-carbamimidamidobutyl}benzamide
BB1
BB1
Name:2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
Formula:C16 H31 N3 O4
SMILES:O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
InChi:InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
Synonyms:BB-3497
Definition date:2000-10-22
Last modified:2021-03-01
Identifier:(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide
BBA
BBA
Name:2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Formula:C23 H28 N4 O
SMILES:O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
InChi:InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
Synonyms:BIS-BENZAMIDINE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:4,4'-{[(1S,3S)-2-oxocycloheptane-1,3-diyl]dimethanediyl}dibenzenecarboximidamide
QV8
QV8
Name:9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid
Formula:C20 H13 N O5 S
SMILES:O=S(=O)(O)c3cc2C(=O)c1ccccc1C(=O)c2c(c3)Nc4ccccc4
InChi:InChI=1S/C20H13NO5S/c22-19-14-8-4-5-9-15(14)20(23)18-16(19)10-13(27(24,25)26)11-17(18)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26)
Synonyms:Acid blue 25
Definition date:2011-03-04
Last modified:2021-03-01
Identifier:9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid
BD2
BD2
Name:3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE
Formula:C27 H26 N2 O6
SMILES:O=C(c1ccccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
InChi:InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1
Synonyms:BALANOL ANALOG 2
Definition date:2003-12-01
Last modified:2021-03-01
Identifier:(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate
BDA
BDA
Name:4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
Formula:C62 H66 N2 O20
SMILES:O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C
InChi:InChI=1S/C62H64N2O20/c1-25-51(67)35(17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-36-18-42(82-26(2)52(36)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1
Synonyms:WP631
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)
BDC
BDC
Name:BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBOXAMIDE
Formula:C44 H54 N8 O2
SMILES:O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6
InChi:InChI=1S/C44H54N8O2/c1-51(2)29-27-47-43(53)35-21-15-19-33-39(31-17-9-11-23-37(31)49-41(33)35)45-25-13-7-5-6-8-14-26-46-40-32-18-10-12-24-38(32)50-42-34(40)20-16-22-36(42)44(54)48-28-30-52(3)4/h9-12,15-24H,5-8,13-14,25-30H2,1-4H3,(H,45,49)(H,46,50)(H,47,53)(H,48,54)
Synonyms:BIS-DACA
Definition date:2001-10-12
Last modified:2021-03-01
Identifier:9,9'-(octane-1,8-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
QVV
QVV
Name:benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Formula:C23 H25 N9 O5
SMILES:CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
InChi:InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
Synonyms:SJ000988248
Definition date:2020-01-02
Last modified:2021-03-01
Release date:2021-02-10
Identifier:benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
C6F
C6F
Name:6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
Formula:C29 H44 N8 O3
SMILES:CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
InChi:InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
Synonyms:gilteritinib
Definition date:2019-04-10
Last modified:2021-03-01
Release date:2019-11-20
Identifier:6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
C7G
C7G
Name:[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:C25 H36 N10 O23 P4
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[CH](O)[CH]4O)[CH](O)[CH]3O
InChi:InChI=1S/C25H36N10O23P4/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(53-23)1-51-61(46,47)58-62(48,49)52-2-9-14(37)17(40)25(55-9)56-18-15(38)10(3-50-60(44,45)57-59(41,42)43)54-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9+,10-,13+,14-,15+,16+,17+,18+,23+,24+,25+/m1/s1
Synonyms:DIADPR
Definition date:2017-09-15
Last modified:2021-03-01
Release date:2019-01-09
Identifier:[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
C7R
C7R
Name:2'-deoxy-5'-O-thiophosphonocytidine
Formula:C9 H14 N3 O6 P S
SMILES:P(S)(O)(OCC1OC(CC1O)N2C=CC(=NC2=O)N)=O
InChi:InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
Synonyms:2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1)
Definition date:2016-04-28
Last modified:2021-03-01
Release date:2016-06-22
Identifier:2'-deoxy-5'-O-thiophosphonocytidine
C7S
C7S
Name:2'-deoxy-5'-O-thiophosphonocytidine
Formula:C9 H14 N3 O6 P S
SMILES:P(=O)(O)(OCC1C(CC(O1)N2C=CC(=NC2=O)N)O)S
InChi:InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
Synonyms:2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 2)
Definition date:2016-04-28
Last modified:2021-03-01
Release date:2016-06-22
Identifier:2'-deoxy-5'-O-thiophosphonocytidine
C93
C93
Name:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
Formula:C13 H15 N O5
SMILES:O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
InChi:InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
Synonyms:3-(4-hydroxypiperidine-1-yl) phthalic acid
Definition date:2014-08-19
Last modified:2021-03-01
Release date:2014-10-15
Identifier:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid

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