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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C54H74N16O13S/c1-28(71)44(50(79)66-39(53(82)83)22-30-24-61-35-9-3-2-7-33(30)35)68-49(78)41-10-5-19-69(41)52(81)42-11-6-20-70(42)51(80)38(21-29-12-14-32(72)15-13-29)65-48(77)40(26-84)67-47(76)37(23-31-25-59-27-62-31)64-46(75)36(16-17-43(56)73)63-45(74)34(55)8-4-18-60-54(57)58/h2-3,7,9,12-15,24-25,27-28,34,36-42...
BLYKRSSQCKPFAF-QPUHAEPFSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C54H74N16O13S
null
null
(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic aci...
null
null
null
InChI=1S/C23H25FN2O4/c1-6-8-17-22(30-19(27)7-2)21(23(28)26(4)25-17)20-16-12-14(24)11-13(3)15(16)9-10-18(20)29-5/h9-12H,6-8H2,1-5H3
BLYLCYXEJKEFAK-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(=C1OC(=O)CC)C1=C(OC)C=CC2=C1C=C(F)C=C2C
C23H25FN2O4
null
null
5-(7-fluoro-2-methoxy-5-methylnaphthalen-1-yl)-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C27H29ClN4O3/c1-7-10-24-17(4)18(5)26(35-24)20-14-22(28)25(13-16(20)3)34-15-21-19(8-2)11-9-12-23(21)32-27(33)31(6)29-30-32/h8-9,11-14H,2,7,10,15H2,1,3-6H3
BLYLUSFALPIBSZ-UHFFFAOYSA-N
CCCC1=C(C)C(C)=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1C
C27H29ClN4O3
null
null
1-(2-{[2-chloro-4-(3,4-dimethyl-5-propylfuran-2-yl)-5-methylphenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H21N3O3S/c1-2-33-27(32)18-9-8-10-19(15-18)28-26(31)22-16-30(20-11-4-3-5-12-20)29-25(22)23-17-34-24-14-7-6-13-21(23)24/h3-17H,2H2,1H3,(H,28,31)
BLYMPRZHDTWPBV-UHFFFAOYSA-N
CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CN(N=C2C3=CSC4=CC=CC=C43)C5=CC=CC=C5
C27H21N3O3S
CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CN(N=C2C3=CSC4=CC=CC=C43)C5=CC=CC=C5
ethyl 3-[[3-(1-benzothiophen-3-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
ethyl 3-[3-(1-benzothiophen-3-yl)-1-phenyl-1H-pyrazole-4-amido]benzoate
null
null
null
InChI=1S/C21H17BrCl2F6N4O2/c1-32-18(36)34(10-19(32,21(28,29)30)11-5-12(23)7-13(24)6-11)14-3-4-15(22)16(8-14)33(2)31-17(35)9-20(25,26)27/h3-8H,9-10H2,1-2H3,(H,31,35)
BLYUWOMPXIKQEA-UHFFFAOYSA-N
CN(NC(=O)CC(F)(F)F)C1=C(Br)C=CC(=C1)N1CC(N(C)C1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C21H17BrCl2F6N4O2
null
null
N'-{2-bromo-5-[4-(3,5-dichlorophenyl)-3-methyl-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]phenyl}-3,3,3-trifluoro-N'-methylpropanehydrazide
null
null
null
InChI=1S/C18H12FN5O2S/c1-25-12-9-20-18(21-10-12)26-14-8-7-13(11-5-3-2-4-6-11)22-15(14)16-23-17(19)27-24-16/h2-10H,1H3
BLYVXRVHYMPTLD-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=C(C=C2)C2=CC=CC=C2)C2=NSC(F)=N2)N=C1
C18H12FN5O2S
null
null
2-{[2-(5-fluoro-1,2,4-thiadiazol-3-yl)-6-phenylpyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C15H14N6O2/c1-16-14(22)13(20-23-2)10-4-5-11-9-19-21(12(11)8-10)15-17-6-3-7-18-15/h3-9H,1-2H3,(H,16,22)
BLZGEYDQVMUJNU-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC=C2C=NN(C2=C1)C1=NC=CC=N1
C15H14N6O2
null
null
2-(methoxyimino)-N-methyl-2-[1-(pyrimidin-2-yl)-1H-indazol-6-yl]acetamide
null
null
null
InChI=1S/C28H24Br2N2O2/c1-4-34-27(33)28(18-8-6-5-7-9-18,23-16-31(2)25-14-19(29)10-12-21(23)25)24-17-32(3)26-15-20(30)11-13-22(24)26/h5-17H,4H2,1-3H3
BLZHACHTIQXBCQ-UHFFFAOYSA-N
CCOC(=O)C(C1=CN(C)C2=CC(Br)=CC=C12)(C1=CN(C)C2=CC(Br)=CC=C12)C1=CC=CC=C1
C28H24Br2N2O2
CCOC(=O)C(C1=CN(C)C2=CC(Br)=CC=C12)(C1=CN(C)C2=CC(Br)=CC=C12)C1=CC=CC=C1
null
ethyl 2,2-bis(6-bromo-1-methyl-1H-indol-3-yl)-2-phenylacetate
null
null
null
InChI=1S/C17H19NO6S/c1-21-14-9-13(10-15(22-2)16(14)23-3)17(11-24-25(19,20)18-17)12-7-5-4-6-8-12/h4-10,18H,11H2,1-3H3/t17-/m1/s1
BLZITYROGCHPDE-QGZVFWFLSA-N
COC1=CC(=CC(OC)=C1OC)[C@@]1(CO[S](=O)(=O)N1)C1=CC=CC=C1
C17H19NO6S
null
null
(4R)-4-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2λ⁶,3-oxathiazolidine-2,2-dione
null
null
null
InChI=1S/C43H28N3OP/c44-29-30-21-23-31(24-22-30)34-13-10-20-41-42(34)43(37-16-6-9-19-40(37)48(41,47)33-11-2-1-3-12-33)35-14-4-7-17-38(35)46(32-25-27-45-28-26-32)39-18-8-5-15-36(39)43/h1-28H
BLZJHSQOZZWMFV-UHFFFAOYSA-N
O=[P]1(C2=CC=CC=C2)C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=NC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)C#N
C43H28N3OP
O=P1(C2=CC=CC=C2)C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=NC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)C#N
null
4-[10'-oxo-10'-phenyl-10-(pyridin-4-yl)-10H,10'H-spiro[acridine-9,9'-acridophosphin]-1'-yl]benzonitrile
null
null
null
InChI=1S/C19H17BrFN5O2S/c1-4-12-6-5-7-17(26-19(27)25(2)23-24-26)14(12)11-28-22-18(29-3)13-8-9-15(20)16(21)10-13/h4-10H,1,11H2,2-3H3
BLZJXZNMLUFESD-UHFFFAOYSA-N
CSC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1=CC(F)=C(Br)C=C1
C19H17BrFN5O2S
null
null
1-{2-[({[(4-bromo-3-fluorophenyl)(methylsulfanyl)methylidene]amino}oxy)methyl]-3-ethenylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H20N2O2.2C11H13N3O.4C2H4O2.2Ni/c31-27-15-9-19-5-1-3-7-23(19)25(27)17-29-21-11-13-22(14-12-21)30-18-26-24-8-4-2-6-20(24)10-16-28(26)32;2*1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;4*1-2(3)4;;/h1-18,31-32H;2*3-7H,12H2,1-2H3;4*1H3,(H,3,4);;/q;;;;;;;2*+2/p-4
BLZMERVYHWWDIP-UHFFFAOYSA-J
CN1N(C2=[O][Ni++]3([NH2]C2=C1C)([OH]C1=CC=C2C=CC=CC2=C1C=[N]3C1=CC=C(C=C1)[N]1=CC2=C3C=CC=CC3=CC=C2[OH][Ni++]11([NH2]C2=C(C)N(C)N(C2=[O]1)C1=CC=CC=C1)([O-]C(C)=O)[O-]C(C)=O)([O-]C(C)=O)[O-]C(C)=O)C1=CC=CC=C1
C58H58N8Ni2O12
null
null
null
null
null
null
InChI=1S/C25H22Br2Cl2N2O4S/c1-2-35-31-23(18-8-12-36-15-18)16-3-5-17(6-4-16)25(32)30-9-11-34-24-20(28)13-19(14-21(24)29)33-10-7-22(26)27/h3-8,12-15H,2,9-11H2,1H3,(H,30,32)/b31-23+
BLZMWBVWUHORIF-UQRQXUALSA-N
CCO\N=C(\C1=CSC=C1)C1=CC=C(C=C1)C(=O)NCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C25H22Br2Cl2N2O4S
null
null
N-(2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethyl)-4-[(1E)-(ethoxyimino)(thiophen-3-yl)methyl]benzamide
null
null
null
InChI=1S/C19H21NO4/c1-14(7-10-16-6-4-5-13-19(16,2)3)24-18(21)15-8-11-17(12-9-15)20(22)23/h6,8-9,11-12,14H,4-5,13H2,1-3H3/t14-/m0/s1
BLZOAHPVEJTWKR-AWEZNQCLSA-N
C[C@H](OC(=O)C1=CC=C(C=C1)[N](=O)=O)C#CC1=CCCCC1(C)C
C19H21NO4
CC(OC(=O)C1=CC=C(C=C1)N(=O)=O)C#CC1=CCCCC1(C)C
null
(2S)-4-(6,6-dimethylcyclohex-1-en-1-yl)but-3-yn-2-yl 4-nitrobenzoate
null
null
null
InChI=1S/C51H33NS2/c1-3-11-37(12-4-1)51(38-13-5-2-6-14-38)46-17-9-7-15-42(46)43-26-24-40(32-47(43)51)52(41-25-27-45-44-16-8-10-18-49(44)54-50(45)33-41)39-22-19-34(20-23-39)35-21-28-48-36(31-35)29-30-53-48/h1-33H/i1D,3D,4D,7D,9D,11D,12D,15D,17D,24D,26D,32D
BLZONPYIVJTUOZ-PSKJOKGZSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1(C2=C([2H])C([2H])=C([2H])C([2H])=C2C2=C([2H])C([2H])=C(C([2H])=C12)N(C1=CC=C(C=C1)C1=CC=C2SC=CC2=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=CC=C1
C51H33NS2
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1(C2=C([2H])C([2H])=C([2H])C([2H])=C2C2=C([2H])C([2H])=C(C([2H])=C12)N(C1=CC=C(C=C1)C1=CC=C2SC=CC2=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=CC=C1
null
N-[4-(1-benzothiophen-5-yl)phenyl]-N-{9-phenyl-9-[(2,3,4,5,6-²H₅)phenyl](1,3,4,5,6,7,8-²H₇)-9H-fluoren-2-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C130H173N47O60P10/c1-60-30-168(128(193)162-120(60)187)89-22-66(229-240(6,198)208-39-76-65(21-88(219-76)167-16-13-85(157-127(167)192)138-14-15-139-86(180)33-165(34-98(181)182)17-18-166(35-99(183)184)36-100(185)186)228-239(5,197)212-43-80-69(25-93(223-80)172-54-151-102-109(132)141-49-146-114(102)172)232-238(4,19...
BLZPDOIOAOIVCA-UKFPCIHOSA-N
[H][C@@]1(C[C@H](O)[C@@H](CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[C@@]([H])(O[C@@H]2CO[P](C)(=O)O[C@H]2C[...
C130H173N47O60P10
null
null
2-[({[2-({1-[(2R,4S,5R)-5-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(h...
null
null
null
InChI=1S/C25H21F3N4O5/c1-4-7-15-8-6-9-20(32-25(33)31(3)29-30-32)17(15)13-35-21-11-10-16(12-19(21)26)18-14-36-23(37-24(27)28)22(18)34-5-2/h6,8-12,14,24H,5,13H2,1-3H3
BLZPKQABLRBGRM-UHFFFAOYSA-N
CCOC1=C(OC(F)F)OC=C1C1=CC(F)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1
C25H21F3N4O5
null
null
1-[2-({4-[5-(difluoromethoxy)-4-ethoxyfuran-3-yl]-2-fluorophenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H32O/c1-3-5-7-9-11-17-13-18(12-10-8-6-4-2)15-19(14-17)16-20/h13-15,20H,3-12,16H2,1-2H3
BLZRUZCATAERQT-UHFFFAOYSA-N
CCCCCCC1=CC(=CC(=C1)CO)CCCCCC
C19H32O
CCCCCCC1=CC(=CC(=C1)CO)CCCCCC
(3,5-dihexylphenyl)methanol
(3,5-dihexylphenyl)methanol
null
null
null
InChI=1S/C15H7N3O4S/c19-13-9-3-1-2-8-11(18(21)22)5-4-10(12(8)9)14(20)17(13)15-16-6-7-23-15/h1-7H
BLZSQODEQZHCBS-UHFFFAOYSA-N
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=NC=CS4)[N+](=O)[O-]
C15H7N3O4S
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1nccs1
6-nitro-2-(1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione
8-nitro-3-(1,3-thiazol-2-yl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
{"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0004612","CHEMONTID:0001658","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002275","...
null
null
InChI=1S/C42H67N15O14S/c43-11-5-4-9-26(41(70)71)51-34(63)25(10-6-12-48-42(45)46)50-36(65)28(14-23-15-47-21-49-23)53-38(67)29(17-59)55-39(68)31(19-61)54-35(64)27(13-22-7-2-1-3-8-22)52-37(66)30(18-60)56-40(69)32(20-72)57-33(62)24(44)16-58/h1-3,7-8,15,21,24-32,58-61,72H,4-6,9-14,16-20,43-44H2,(H,47,49)(H,50,65)(H,51,63)(H...
BLZUIKVPGDTSSK-MQAKNACASA-N
NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(O)=O
C42H67N15O14S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]hexanoic acid
null
null
null
InChI=1S/C25H24ClF3N4O3S/c1-5-7-22-18(26)12-23(37-22)15-11-17(25(27,28)29)21(10-14(15)2)36-13-16-19(8-6-9-20(16)35-4)33-24(34)32(3)30-31-33/h6,8-12H,5,7,13H2,1-4H3
BLZUQRIDUNVQKO-UHFFFAOYSA-N
CCCC1=C(Cl)C=C(S1)C1=CC(=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H24ClF3N4O3S
null
null
1-(2-{[4-(4-chloro-5-propylthiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C57H40N4/c1-56(2)49-31-16-17-32-50(49)57(47-29-14-12-26-43(47)44-27-13-15-30-48(44)57)61-51(56)36-40-25-18-28-45(52(40)61)55-59-53(39-23-10-5-11-24-39)58-54(60-55)41-33-34-42(37-19-6-3-7-20-37)46(35-41)38-21-8-4-9-22-38/h3-36H,1-2H3
BLZVWEWEVUGULY-UHFFFAOYSA-N
CC1(C)C2=CC3=CC=CC(=C3N2C2(C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C57H40N4
null
null
11',11'-dimethyl-4'-(4-phenyl-6-{2-phenyl-[1,1'-biphenyl]-4-yl}-1,3,5-triazin-2-yl)-11'H-spiro[fluorene-9,6'-indolo[1,2-b]isoquinoline]
null
null
null
InChI=1S/C13H14BrClN4O2S2/c1-6-11(17-19(2)12(6)13(16)22)7-4-10(18-23(3,20)21)8(14)5-9(7)15/h4-5,18H,1-3H3,(H2,16,22)
BMAAKHRNYGBLKR-UHFFFAOYSA-N
CN1N=C(C(C)=C1C(N)=S)C1=CC(N[S](C)(=O)=O)=C(Br)C=C1Cl
C13H14BrClN4O2S2
null
null
3-(4-bromo-2-chloro-5-methanesulfonamidophenyl)-1,4-dimethyl-1H-pyrazole-5-carbothioamide
null
null
null
InChI=1S/C11H10F3N5O2/c1-2-8-16-7(5-20-8)19-4-6(3-15-19)9-17-10(21-18-9)11(12,13)14/h3-4,7H,2,5H2,1H3
BMACXLFMZICHQA-UHFFFAOYSA-N
CCC1=NC(CO1)N1C=C(C=N1)C1=NOC(=N1)C(F)(F)F
C11H10F3N5O2
null
null
3-[1-(2-ethyl-4,5-dihydro-1,3-oxazol-4-yl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C19H21N3O3/c1-3-8-24-17-11-16-15(10-13(17)20)21-14-7-5-6-12(18(14)22-16)19(23)25-9-4-2/h5-7,10-11H,3-4,8-9,20H2,1-2H3
BMAFEWCDFLEHQY-UHFFFAOYSA-N
CCCOC1=CC2=NC3=C(C=CC=C3N=C2C=C1N)C(=O)OCCC
C19H21N3O3
CCCOC(=O)c1cccc2nc3cc(N)c(OCCC)cc3nc12
propyl 7-amino-8-propoxyphenazine-1-carboxylate
propyl 7-amino-8-propoxyphenazine-1-carboxylate
{"intermediateNodes":["CHEMONTID:0000486"],"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenazine","Phenol ether","Alkyl aryl...
null
null
InChI=1S/C21H27N3O7S/c1-2-24-21(29)23(7-3-9-32(30)11-14-6-8-31-14)20(28)16(22-24)19(27)15-17(25)12-4-5-13(10-12)18(15)26/h12-14,25H,2-11H2,1H3
BMAINWVFECLIJG-UHFFFAOYSA-N
CCN1N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N(CCC[S](=O)CC2CCO2)C1=O
C21H27N3O7S
null
null
2-ethyl-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-{3-[(oxetan-2-yl)methanesulfinyl]propyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C153H227N39O55/c1-16-73(9)121(148(241)182-99(57-108(158)200)130(223)163-63-109(201)161-66-112(204)192-50-28-36-105(192)146(239)185-104(68-194)153(246)247)188-141(234)95(52-71(5)6)176-138(231)98(55-82-61-160-86-34-25-24-33-84(82)86)178-140(233)101(59-118(215)216)183-149(242)122(74(10)17-2)189-142(235)96(53-80-2...
BMAKIXKELYLWEC-VKEWMSOASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)...
C153H227N39O55
null
null
(4S)-4-[({[(1S,2R)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[({2-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrr...
null
null
null
InChI=1S/C14H14N4O2S2/c1-6-16-17-10-5-15-12(21)11-8-3-7(14(19)20-2)4-9(8)22-13(11)18(6)10/h7H,3-5H2,1-2H3,(H,15,21)
BMAKPIBYAMTRGW-UHFFFAOYSA-N
CC1=NN=C2N1C3=C(C4=C(S3)CC(C4)C(=O)OC)C(=S)NC2
C14H14N4O2S2
CC1=NN=C2N1C3=C(C4=C(S3)CC(C4)C(=O)OC)C(=S)NC2
methyl 3-methyl-9-sulfanylidene-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylate
methyl 3-methyl-9-sulfanylidene-16-thia-2,4,5,8-tetraazatetracyclo[8.6.0.0²,⁶.0¹¹,¹⁵]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylate
null
null
null
InChI=1S/C23H21F4N3O2/c24-19-14-16(21-28-22(32-30-21)23(25,26)27)11-12-18(19)20(13-15-7-3-1-4-8-15)29-31-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10,13H2
BMALOXFCOKRVTN-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C1=NOC(=N1)C(F)(F)F)C(CC1=CC=CC=C1)=NOC1CCCCC1
C23H21F4N3O2
null
null
(cyclohexyloxy)(1-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-phenylethylidene)amine
null
null
null
InChI=1S/C21H27N7O2.ClH/c22-14-5-4-9-27(13-14)21-24-12-17(19(23)30)20(26-21)25-15-6-3-7-16(11-15)28-10-2-1-8-18(28)29;/h3,6-7,11-12,14H,1-2,4-5,8-10,13,22H2,(H2,23,30)(H,24,25,26);1H/t14-;/m0./s1
BMAMICGPZNDUJK-UQKRIMTDSA-N
Cl.N[C@H]1CCCN(C1)C1=NC=C(C(N)=O)C(NC2=CC(=CC=C2)N2CCCCC2=O)=N1
C21H28ClN7O2
Cl.NC1CCCN(C1)C1=NC=C(C(N)=O)C(NC2=CC(=CC=C2)N2CCCCC2=O)=N1
null
2-[(3S)-3-aminopiperidin-1-yl]-4-{[3-(2-oxopiperidin-1-yl)phenyl]amino}pyrimidine-5-carboxamide hydrochloride
null
null
null
InChI=1S/C22H22F4N4O5S2/c1-5-29-16-11-14(37(34,35)22(24,25)26)8-9-15(16)19(31)30(21(29,3)4)18-20(36(32,33)6-2)28-12-13(23)7-10-17(28)27-18/h7-12H,5-6H2,1-4H3
BMAOYRKQXJVJPH-UHFFFAOYSA-N
CCN1C2=CC(=CC=C2C(=O)N(C2=C(N3C=C(F)C=CC3=N2)[S](=O)(=O)CC)C1(C)C)[S](=O)(=O)C(F)(F)F
C22H22F4N4O5S2
null
null
3-[3-(ethanesulfonyl)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-1-ethyl-2,2-dimethyl-7-trifluoromethanesulfonyl-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C20H29N3OS/c21-18-4-2-1-3-17(18)15-5-9-23(10-6-15)14-16-13-20(19(24)22-16)7-11-25-12-8-20/h1-4,15-16H,5-14,21H2,(H,22,24)
BMAQPTJBXCHGKH-UHFFFAOYSA-N
NC1=C(C=CC=C1)C1CCN(CC2CC3(CCSCC3)C(=O)N2)CC1
C20H29N3OS
null
null
3-{[4-(2-aminophenyl)piperidin-1-yl]methyl}-8-thia-2-azaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C29H30P.BrH/c1-22-10-16-27(17-11-22)30(28-18-12-23(2)13-19-28,29-20-14-24(3)15-21-29)25(4)26-8-6-5-7-9-26;/h5-21,25H,1-4H3;1H/q+1;/p-1
BMARPKJZBXMRQG-UHFFFAOYSA-M
[Br-].CC(C1=CC=CC=C1)[P+](C1=CC=C(C)C=C1)(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1
C29H30BrP
null
null
tris(4-methylphenyl)(1-phenylethyl)phosphanium bromide
null
null
null
InChI=1S/C25H31F3O6/c1-14-10-11-18-15(2)19(29)33-23(18)17(14)12-13-22(3,20(23)30)34-21(31)24(32-4,25(26,27)28)16-8-6-5-7-9-16/h5-9,14-15,17-18,20,30H,10-13H2,1-4H3/t14-,15-,17+,18+,20-,22-,23+,24+/m1/s1
BMAUAKRNTQQDKJ-QKABZKNUSA-N
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@](C)(OC(=O)[C@@](OC)(C4=CC=CC=C4)C(F)(F)F)[C@@H](O)[C@@]13OC(=O)[C@@H]2C
C25H31F3O6
CC1CCC2C(C(=O)OC23C1CCC(C3O)(C)OC(=O)C(C4=CC=CC=C4)(C(F)(F)F)OC)C
[(3R,3aS,6R,6aS,9R,10R,10aS)-10-hydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
(3R,3aS,6R,6aS,9R,10R,10aS)-10-hydroxy-3,6,9-trimethyl-2-oxo-decahydro-2H-naphtho[4a,4-b]furan-9-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C19H21N3O7S/c1-19(2,25)5-7-28-13-4-3-12-9-15(23)17(18(14(12)10-13)29-8-6-20)22-11-16(24)21-30(22,26)27/h3-4,9-10,23,25H,5,7-8,11H2,1-2H3,(H,21,24)
BMAVNYJABPREIM-UHFFFAOYSA-N
CC(C)(O)CCOC1=CC2=C(C=C1)C=C(O)C(N1CC(=O)N[S]1(=O)=O)=C2OCC#N
C19H21N3O7S
CC(C)(O)CCOC1=CC2=C(C=C1)C=C(O)C(N1CC(=O)NS1(=O)=O)=C2OCC#N
null
2-{[3-hydroxy-7-(3-hydroxy-3-methylbutoxy)-2-(1,1,4-trioxo-1λ⁶,2,5-thiadiazolidin-2-yl)naphthalen-1-yl]oxy}acetonitrile
null
null
null
InChI=1S/C19H25N3O3/c1-4-5-10-19(13-6-7-13)11-22(2)18(21-23-3)20-14-8-9-15-17(16(14)19)25-12-24-15/h5,8-10,13H,4,6-7,11-12H2,1-3H3,(H,20,21)/t19-/m1/s1
BMAYQLDTEPMVFH-LJQANCHMSA-N
CCC=C[C@@]1(CN(C)C(NC2=C1C1=C(OCO1)C=C2)=NOC)C1CC1
C19H25N3O3
null
null
(14S)-14-(but-1-en-1-yl)-14-cyclopropyl-N-methoxy-12-methyl-3,5-dioxa-10,12-diazatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),7-trien-11-imine
null
null
null
InChI=1S/C14H11NO6/c1-7(16)11(8(2)17)12-9-5-3-4-6-10(9)21-14(18)13(12)15(19)20/h3-6,11H,1-2H3
BMAYVIYZSFPDDU-UHFFFAOYSA-N
CC(=O)C(C(C)=O)C1=C(C(=O)OC2=CC=CC=C12)[N](=O)=O
C14H11NO6
CC(=O)C(C1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-])C(=O)C
3-(3-nitro-2-oxochromen-4-yl)pentane-2,4-dione
3-(3-nitro-2-oxo-2H-chromen-4-yl)pentane-2,4-dione
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0004612","CHEMONTID:0000481","CHEMONTID:0003926","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0000118","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C15H22N4O5/c1-15(2,3)24-13(21)16-9-10-5-7-11(8-6-10)17-12(20)18-19-14(22)23-4/h5-8H,9H2,1-4H3,(H,16,21)(H,19,22)(H2,17,18,20)
BMAZCRVHWKOONU-UHFFFAOYSA-N
COC(=O)NNC(=O)NC1=CC=C(CNC(=O)OC(C)(C)C)C=C1
C15H22N4O5
null
null
tert-butyl N-[(4-{[N'-(methoxycarbonyl)hydrazinecarbonyl]amino}phenyl)methyl]carbamate
null
null
null
InChI=1S/C26H23NO3/c1-2-3-15-4-6-16(7-5-15)17-8-10-19-20-11-9-18-12-22(26(29)30)24(28)14-21(18)25(20)27-23(19)13-17/h4-8,10,12-14,27-28H,2-3,9,11H2,1H3,(H,29,30)
BMBDBQNQGMNPOL-UHFFFAOYSA-N
CCCC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(N3)C5=CC(=C(C=C5CC4)C(=O)O)O
C26H23NO3
CCCC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(N3)C5=CC(=C(C=C5CC4)C(=O)O)O
2-hydroxy-9-(4-propylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
2-hydroxy-9-(4-propylphenyl)-5H,6H,11H-benzo[a]carbazole-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002421","CHEMONTID:0002441","CHEMONTID:0000487","CHEMONTID:0004196","CHEMONTID:0002811","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:000...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C24H20F3N7O3S/c1-23(9-10-23)31-38(36,37)16-5-6-18-17(11-16)21(35)32(2)22-29-12-14(33(18)22)3-4-15-13-28-20-8-7-19(24(25,26)27)30-34(15)20/h5-8,11,13-14,31H,9-10,12H2,1-2H3/t14-/m1/s1
BMBFUBCFWIHTGS-CQSZACIVSA-N
CN1C2=NC[C@@H](C#CC3=CN=C4C=CC(=NN34)C(F)(F)F)N2C2=CC=C(C=C2C1=O)[S](=O)(=O)NC1(C)CC1
C24H20F3N7O3S
CN1C2=NCC(C#CC3=CN=C4C=CC(=NN34)C(F)(F)F)N2C2=CC=C(C=C2C1=O)S(=O)(=O)NC1(C)CC1
null
(1R)-4-methyl-N-(1-methylcyclopropyl)-5-oxo-1-{2-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]ethynyl}-1H,2H,4H,5H-imidazo[1,2-a]quinazoline-7-sulfonamide
null
null
null
InChI=1S/C16H17ClN2O2S/c1-22-10-9-19(12-13-7-8-15(17)18-11-13)16(20)21-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
BMBIEVFBAGPYRN-UHFFFAOYSA-N
CSCCN(CC1=CN=C(Cl)C=C1)C(=O)OC1=CC=CC=C1
C16H17ClN2O2S
CSCCN(CC1=CN=C(Cl)C=C1)C(=O)OC1=CC=CC=C1
null
phenyl N-[(6-chloropyridin-3-yl)methyl]-N-[2-(methylsulfanyl)ethyl]carbamate
null
null
null
InChI=1S/C18H25N5O7S/c1-10(24)13(16(25)26)19-17(27)18(2)8-5-9-23(18)11-6-7-12(31(28,29)22(3)4)15-14(11)20-30-21-15/h6-7,10,13,24H,5,8-9H2,1-4H3,(H,19,27)(H,25,26)/t10-,13+,18+/m1/s1
BMBJKZHEGOGBNY-LNSDYSHSSA-N
C[C@@H](O)[C@H](NC(=O)[C@]1(C)CCCN1C1=CC=C(C2=NON=C12)[S](=O)(=O)N(C)C)C(O)=O
C18H25N5O7S
CC(O)C(NC(=O)C1(C)CCCN1C1=CC=C(C2=NON=C12)S(=O)(=O)N(C)C)C(O)=O
null
(2S,3R)-2-{[(2S)-1-[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-2-methylpyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid
null
null
null
InChI=1S/C20H21N3O3/c1-14-12-19(21-13-15-4-6-16(24-2)7-5-15)23-20(22-14)26-18-10-8-17(25-3)9-11-18/h4-12H,13H2,1-3H3,(H,21,22,23)
BMBJQQMIUFUVSO-UHFFFAOYSA-N
COC1=CC=C(CNC2=NC(OC3=CC=C(OC)C=C3)=NC(C)=C2)C=C1
C20H21N3O3
CC1=CC(=NC(=N1)OC2=CC=C(C=C2)OC)NCC3=CC=C(C=C3)OC
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0002463","intermediate...
null
null
InChI=1S/C24H29F2NS2/c1-5-7-23(17(2)3)29-24(27-20-11-10-18(4)22(26)15-20)12-13-28-21-9-6-8-19(14-21)16-25/h6,8-15,17,23H,5,7,16H2,1-4H3/b13-12+,27-24?
BMBNAQGAOUNFAE-DLOWLOGRSA-N
CCCC(SC(\C=C\SC1=CC(CF)=CC=C1)=NC1=CC(F)=C(C)C=C1)C(C)C
C24H29F2NS2
null
null
(2E)-N-(3-fluoro-4-methylphenyl)-3-{[3-(fluoromethyl)phenyl]sulfanyl}-1-[(2-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C53H75N15O20S/c1-25(54)43(78)62-30(10-7-16-58-53(56)57)46(81)65-34(20-38(55)70)51(86)66-35(21-40(72)73)45(80)59-24-39(71)61-32(19-28-11-13-29(69)14-12-28)49(84)64-33(18-27-8-5-4-6-9-27)50(85)67-36(22-41(74)75)48(83)60-26(2)44(79)63-31(15-17-89-3)47(82)68-37(52(87)88)23-42(76)77/h4-6,8-9,11-14,25-26,30-37,69H,7...
BMBRFUZFGNUVTI-NYBVPFFCSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(O)=O
C53H75N15O20S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-carboxypropanamido]propanamido]-4-(methylsulfanyl)butanamido]butanedioic acid
null
null
null
InChI=1S/C20H10Br2ClFO/c21-15-9-14(20(25)13-8-4-1-5-10(13)15)16-17(22)18(23)11-6-2-3-7-12(11)19(16)24/h1-9,25H
BMBUOPSVKKGPST-UHFFFAOYSA-N
OC1=C(C=C(Br)C2=C1C=CC=C2)C1=C(F)C2=C(C=CC=C2)C(Cl)=C1Br
C20H10Br2ClFO
OC1=C(C=C(Br)C2=C1C=CC=C2)C1=C(F)C2=C(C=CC=C2)C(Cl)=C1Br
null
3',4-dibromo-4'-chloro-1'-fluoro-[2,2'-binaphthalen]-1-ol
null
null
null
InChI=1S/C26H31F2N5O4/c1-16(2)24-25(35)31(13-18-7-8-19(27)11-21(18)28)14-22-32(24)23(34)15-30(3)33(22)26(36)29-12-17-5-9-20(37-4)10-6-17/h5-11,16,22,24H,12-15H2,1-4H3,(H,29,36)/t22-,24-/m0/s1
BMBVSQUXMQZDSD-UPVQGACJSA-N
CC(C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CN(N2C(=O)NCC3=CC=C(C=C3)OC)C)CC4=C(C=C(C=C4)F)F
C26H31F2N5O4
CC(C)C1C(=O)N(CC2N1C(=O)CN(N2C(=O)NCC3=CC=C(C=C3)OC)C)CC4=C(C=C(C=C4)F)F
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-(propan-2-yl)-octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0002797","CHEMONTID:0004107","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000114","CHEMONTID:0002452","CHEMONTID:0000...
{"us":16}
null
InChI=1S/C27H25F3N4O4S/c1-3-38-20-11-13-23-31-24(26(33(23)16-20)39(36,37)4-2)34-17-32(15-18-8-6-5-7-9-18)22-14-19(27(28,29)30)10-12-21(22)25(34)35/h5-14,16H,3-4,15,17H2,1-2H3
BMBWLKRCGYJQBC-UHFFFAOYSA-N
CCOC1=CN2C(C=C1)=NC(N1CN(CC3=CC=CC=C3)C3=CC(=CC=C3C1=O)C(F)(F)F)=C2[S](=O)(=O)CC
C27H25F3N4O4S
null
null
1-benzyl-3-[3-(ethanesulfonyl)-6-ethoxyimidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C23H25NO3Se/c1-4-12-16(15(5-2)28-22(12)13-8-6-7-11-24-13)18-20(25)17-14-9-10-23(3,27-14)19(17)21(18)26/h6-8,11,14,17,19,26H,4-5,9-10H2,1-3H3
BMBWXVOHBTXKQR-UHFFFAOYSA-N
CCC1=C(C(CC)=C([Se]1)C1=CC=CC=N1)C1=C(O)C2C(C3CCC2(C)O3)C1=O
C23H25NO3Se
null
null
4-[2,4-diethyl-5-(pyridin-2-yl)selenophen-3-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C22H27NO3S/c1-5-14-25-22(24)26-21-16(3)17(4)23-20(19(21)6-2)13-10-15-27-18-11-8-7-9-12-18/h5,7-9,11-12H,1,6,10,13-15H2,2-4H3
BMCAIPCDRIUSLZ-UHFFFAOYSA-N
CCC1=C(CCCSC2=CC=CC=C2)N=C(C)C(C)=C1OC(=O)OCC=C
C22H27NO3S
null
null
3-ethyl-5,6-dimethyl-2-[3-(phenylsulfanyl)propyl]pyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C38H28BNO3/c1-37(2)38(3,4)43-39(42-37)28-18-17-25-27-19-21-11-5-7-13-23(21)35-32(27)33-30(20-22-12-6-8-14-24(22)36(33)41-35)40-29-16-10-9-15-26(29)31(28)34(25)40/h5-20H,1-4H3
BMCDGKYWVFYSTF-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2C3=C1C1=CC=CC=C1N3C1=CC3=CC=CC=C3C3=C1C1=C(O3)C3=CC=CC=C3C=C21
C38H28BNO3
null
null
30-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-34-oxa-22-azanonacyclo[20.10.1.1¹⁰,¹³.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²³,²⁸.0²⁹,³³]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,23,25,27,29(33),30-hexadecaene
null
null
null
InChI=1S/C13H12F2N4O3/c1-5-2-7(15)11(17-9(5)10(16)20)19-12(21)8-3-6(14)4-18(8)13(19)22/h2,6,8H,3-4H2,1H3,(H2,16,20)
BMCHCZUKSSJBHI-UHFFFAOYSA-N
CC1=CC(F)=C(N=C1C(N)=O)N1C(=O)C2CC(F)CN2C1=O
C13H12F2N4O3
CC1=CC(F)=C(N=C1C(N)=O)N1C(=O)C2CC(F)CN2C1=O
null
5-fluoro-6-{6-fluoro-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazol-2-yl}-3-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C31H31BrN2O3S/c1-2-3-4-8-14-26-33-19-25(31(37)34(26)23-11-9-10-22(32)18-23)29(36)27-28(35)20-15-16-21(17-20)30(27)38-24-12-6-5-7-13-24/h5-7,9-13,18-21H,2-4,8,14-17H2,1H3
BMCMBXZXMSIOSO-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC(Br)=CC=C1
C31H31BrN2O3S
null
null
3-(3-bromophenyl)-2-hexyl-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H25N5O/c1-28-26(32)21-10-14-23(15-11-21)31-25(20-8-12-22(13-9-20)30(2)3)16-24(29-31)19-6-4-18(17-27)5-7-19/h4-15,25H,16H2,1-3H3,(H,28,32)
BMCRVBKKOZGMLS-UHFFFAOYSA-N
CNC(=O)C1=CC=C(C=C1)N1N=C(CC1C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)C#N
C26H25N5O
null
null
4-[3-(4-cyanophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-1-yl]-N-methylbenzamide
null
null
null
InChI=1S/C11H16O5/c1-6(12)3-8-4-9(16-11(8)15)5-10(14)7(2)13/h4-7,10,12-14H,3H2,1-2H3/b9-5+/t6-,7-,10+/m0/s1
BMCSEOVSJWNEJA-KTKUSVIZSA-N
C[C@@H](CC1=C/C(=C\[C@H]([C@H](C)O)O)/OC1=O)O
C11H16O5
CC(CC1=CC(=CC(C(C)O)O)OC1=O)O
(5E)-5-[(2R,3S)-2,3-dihydroxybutylidene]-3-[(2S)-2-hydroxypropyl]furan-2-one
(5E)-5-[(2R,3S)-2,3-dihydroxybutylidene]-3-[(2S)-2-hydroxypropyl]-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C25H25F4N3O3/c1-13-10-21(19(25(27,28)29)11-17(13)22-14(2)23(26)32(3)31-22)35-12-18-16(15-8-9-15)6-5-7-20(18)30-24(33)34-4/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,30,33)
BMCSFAINSGDAGD-UHFFFAOYSA-N
COC(=O)NC1=CC=CC(C2CC2)=C1COC1=C(C=C(C2=NN(C)C(F)=C2C)C(C)=C1)C(F)(F)F
C25H25F4N3O3
null
null
methyl N-(3-cyclopropyl-2-{[4-(5-fluoro-1,4-dimethyl-1H-pyrazol-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl)carbamate
null
null
null
InChI=1S/C23H26ClNOS2/c1-16-21(24)8-5-9-22(16)27-15-14-23(28-17(2)18-6-4-7-18)25-19-10-12-20(26-3)13-11-19/h5,8-15,17-18H,4,6-7H2,1-3H3/b15-14+,25-23?
BMCYNJUZWLDRQJ-VXBPXDQSSA-N
COC1=CC=C(C=C1)N=C(SC(C)C1CCC1)\C=C\SC1=C(C)C(Cl)=CC=C1
C23H26ClNOS2
null
null
(2E)-3-[(3-chloro-2-methylphenyl)sulfanyl]-1-[(1-cyclobutylethyl)sulfanyl]-N-(4-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C18H24N.BrH/c1-16(2)14-19(3,18-12-8-5-9-13-18)15-17-10-6-4-7-11-17;/h4-13,16H,14-15H2,1-3H3;1H/q+1;/p-1
BMDBVGLRQNQFRC-UHFFFAOYSA-M
CC(C)C[N+](C)(CC1=CC=CC=C1)C2=CC=CC=C2.[Br-]
C18H24BrN
CC(C)C[N+](C)(CC1=CC=CC=C1)C2=CC=CC=C2.[Br-]
benzyl-methyl-(2-methylpropyl)-phenylazanium;bromide
N-benzyl-N-methyl-N-(2-methylpropyl)anilinium bromide
null
null
null
InChI=1S/C21H22N2O3/c1-6-18-20(26-14(4)24)19(21(25)23(5)22-18)16-9-7-8-15-10-12(2)13(3)11-17(15)16/h7-11H,6H2,1-5H3
BMDDNOAXCMIJPR-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(C)=O)C1=CC=CC2=C1C=C(C)C(C)=C2
C21H22N2O3
null
null
5-(6,7-dimethylnaphthalen-1-yl)-3-ethyl-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C18H9F12N7O3S2/c1-2-42(39,40)12-11(33-8-3-7(14(19,20)21)4-32-36(8)12)37-13(38)35-6-10(31-5-9(35)34-37)41-18(29,30)16(24,25)15(22,23)17(26,27)28/h3-6H,2H2,1H3
BMDFYWFIBOHTTE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C(F)(F)F)N1N=C2C=NC(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CN2C1=O
C18H9F12N7O3S2
null
null
2-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
null
null
null
InChI=1S/C30H30N8O2S/c1-2-25-27(38(18-33-25)22-8-5-7-19(14-22)29-35-36-30(31)41-29)28(40)34-21-10-11-26(32-15-21)24-9-4-3-6-20(24)16-37-13-12-23(39)17-37/h3-11,14-15,18,23,39H,2,12-13,16-17H2,1H3,(H2,31,36)(H,34,40)/t23-/m1/s1
BMDGXFPPYGQICL-HSZRJFAPSA-N
CCC1=C(N(C=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=CN=C(C=C1)C1=C(CN2CC[C@@H](O)C2)C=CC=C1
C30H30N8O2S
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-4-ethyl-N-[6-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyridin-3-yl]-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C16H15ClN2O4S/c1-23-16(20)12-4-2-11(3-5-12)9-19-10-18-24(21,22)15-8-13(17)6-7-14(15)19/h2-8,18H,9-10H2,1H3
BMDHUCUDJOOGMK-UHFFFAOYSA-N
COC(=O)C1=CC=C(CN2CN[S](=O)(=O)C3=CC(Cl)=CC=C23)C=C1
C16H15ClN2O4S
COC(=O)C1=CC=C(CN2CNS(=O)(=O)C3=CC(Cl)=CC=C23)C=C1
null
methyl 4-[(7-chloro-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-4-yl)methyl]benzoate
null
null
null
InChI=1S/C15H9I2N3O/c1-2-9-4-3-5-10(6-9)15-19-14(20-21-15)13-11(16)7-18-8-12(13)17/h2-8H,1H2
BMDIHWHZTXUUIJ-UHFFFAOYSA-N
IC1=CN=CC(I)=C1C1=NOC(=N1)C1=CC(C=C)=CC=C1
C15H9I2N3O
null
null
4-[5-(3-ethenylphenyl)-1,2,4-oxadiazol-3-yl]-3,5-diiodopyridine
null
null
null
InChI=1S/C25H26Cl2N4O4S/c1-6-36-23-9-7-8-19(31-25(32)30(4)28-29-31)16(23)13-34-21-11-17(26)15(10-18(21)27)20-12-22(33-5)24(35-20)14(2)3/h7-12,14H,6,13H2,1-5H3
BMDIJIIZWMWLOB-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=CC(OC)=C(O2)C(C)C)C(Cl)=C1
C25H26Cl2N4O4S
null
null
1-[2-({2,5-dichloro-4-[4-methoxy-5-(propan-2-yl)furan-2-yl]phenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28ClN5O7/c1-4-7-8-9-20(30)35-22(21(31)26(5-2)6-3)36-23(32)28-13-12-27(19(28)16-29(33)34)15-17-10-11-18(24)25-14-17/h4,7-11,14,16,22H,5-6,12-13,15H2,1-3H3/b7-4?,9-8?,19-16+
BMDJZXBDCBBRQR-AZTDGGHSSA-N
CCN(CC)C(=O)C(OC(=O)C=CC=CC)OC(=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O
C23H28ClN5O7
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidine-1-carbonyloxy](diethylcarbamoyl)methyl hexa-2,4-dienoate
null
null
null
InChI=1S/C10H9N3O/c1-14-10-4-2-3-9(13-10)8-5-6-11-7-12-8/h2-7H,1H3
BMDNPZCICDYFTA-UHFFFAOYSA-N
COC1=CC=CC(=N1)C2=NC=NC=C2
C10H9N3O
COC1=CC=CC(=N1)C2=NC=NC=C2
4-(6-methoxypyridin-2-yl)pyrimidine
4-(6-methoxypyridin-2-yl)pyrimidine
{"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000254...
null
null
InChI=1S/C26H26N6O3/c1-18-9-10-23-20(12-18)13-21(26(33)27-23)15-31(14-19-6-3-4-8-24(19)34-2)17-25-28-29-30-32(25)16-22-7-5-11-35-22/h3-13H,14-17H2,1-2H3,(H,27,33)
BMDSAZDIDMDPRU-UHFFFAOYSA-N
COC1=C(CN(CC2=NN=NN2CC2=CC=CO2)CC2=CC3=CC(C)=CC=C3NC2=O)C=CC=C1
C26H26N6O3
COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1Cc1ccco1
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
3-{[({1-[(furan-2-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}methyl)[(2-methoxyphenyl)methyl]amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001160","CHEMONTID:0003899","CHEMONTID:0000111","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:000413...
null
null
InChI=1S/C26H22O3/c1-27-23-14-13-22(24(18-23)28-2)15-19-16-25(20-9-5-3-6-10-20)29-26(17-19)21-11-7-4-8-12-21/h3-18H,1-2H3
BMDUCQKEFNSECR-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C2C=C(OC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C26H22O3
null
null
4-[(2,4-dimethoxyphenyl)methylidene]-2,6-diphenyl-4H-pyran
null
null
null
InChI=1S/C27H26N6O4S2/c1-36-19-10-5-7-17(13-19)24(34)30-18-8-4-6-16(12-18)21-15-38-25(31-21)22-23(28)32-27(39-22)33-26(35)29-14-20-9-2-3-11-37-20/h3-8,10-13,15,20H,2,9,14,28H2,1H3,(H,30,34)(H2,29,32,33,35)
BMDUOSGZQAXQQB-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=CSC(=N3)C4=C(N=C(S4)NC(=O)NCC5CCC=CO5)N
C27H26N6O4S2
COC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=CSC(=N3)C4=C(N=C(S4)NC(=O)NCC5CCC=CO5)N
N-[3-[2-[4-amino-2-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
N-(3-{2-[4-amino-2-({[(3,4-dihydro-2H-pyran-2-yl)methyl]carbamoyl}amino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl}phenyl)-3-methoxybenzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0002637","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0002634","CHEMONTID:0000128","CHEMONTID:0002329","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000...
null
null
InChI=1S/C15H15Cl2N3O/c1-10(14-13(17)8-5-9-19-14)20(18-2)15(21)11-6-3-4-7-12(11)16/h3-10,18H,1-2H3
BMDUVPNYUSHWQP-UHFFFAOYSA-N
CNN(C(C)C1=C(Cl)C=CC=N1)C(=O)C1=C(Cl)C=CC=C1
C15H15Cl2N3O
null
null
2-chloro-N-[1-(3-chloropyridin-2-yl)ethyl]-N'-methylbenzohydrazide
null
null
null
InChI=1S/C30H30ClN7O4/c1-5-35(3)17-27(39)36(4)23-10-11-26(33-16-23)37-13-12-24-25(18-42-30(41)32-2)34-38(28(24)29(37)40)22-9-7-19-14-21(31)8-6-20(19)15-22/h6-16H,5,17-18H2,1-4H3,(H,32,41)
BMDWSXVKOWZYGQ-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC=C(N=C1)N1C=CC2=C(N(N=C2COC(=O)NC)C2=CC3=C(C=C2)C=C(Cl)C=C3)C1=O
C30H30ClN7O4
null
null
[1-(6-chloronaphthalen-2-yl)-6-(5-{2-[ethyl(methyl)amino]-N-methylacetamido}pyridin-2-yl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C29H31F3N4O4/c1-28(2,29(30,31)32)25-20-26(35-40-25)34-27(37)33-23-10-6-21(7-11-23)4-5-22-8-12-24(13-9-22)39-17-3-14-36-15-18-38-19-16-36/h6-13,20H,3,14-19H2,1-2H3,(H2,33,34,35,37)
BMDYOSDFMJKBNR-UHFFFAOYSA-N
CC(C)(C1=CC(NC(=O)NC2=CC=C(C=C2)C#CC2=CC=C(OCCCN3CCOCC3)C=C2)=NO1)C(F)(F)F
C29H31F3N4O4
CC(C)(C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCCCN4CCOCC4)C(F)(F)F
1-[4-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
1-[4-(2-{4-[3-(morpholin-4-yl)propoxy]phenyl}ethynyl)phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
null
{"wo":1,"cn":1}
null
InChI=1S/C46H46F5N7O5/c1-25-16-30-29-4-2-3-5-35(29)52-40(30)41(57(25)24-46(49,50)51)39-33(47)19-28(20-34(39)48)55-12-8-45(9-13-55)10-14-56(15-11-45)38(60)23-54-21-26-17-31-32(18-27(26)22-54)44(63)58(43(31)62)36-6-7-37(59)53-42(36)61/h2-5,17-20,25,36,41,52H,6-16,21-24H2,1H3,(H,53,59,61)/t25-,36?,41-/m1/s1
BMDYRGCFNUIDFR-HXWXGENNSA-N
C[C@@H]1CC2=C([C@H](N1CC(F)(F)F)C3=C(C=C(C=C3F)N4CCC5(CC4)CCN(CC5)C(=O)CN6CC7=CC8=C(C=C7C6)C(=O)N(C8=O)C9CCC(=O)NC9=O)F)NC1=CC=CC=C21
C46H46F5N7O5
CC1CC2=C(C(N1CC(F)(F)F)C3=C(C=C(C=C3F)N4CCC5(CC4)CCN(CC5)C(=O)CN6CC7=CC8=C(C=C7C6)C(=O)N(C8=O)C9CCC(=O)NC9=O)F)NC1=CC=CC=C21
6-[2-[9-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
3-{6-[2-(9-{3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-oxoethyl]-1,3-dioxo-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindol-2-yl}piperidine-2,6-dione
null
null
null
InChI=1S/C21H23N3O/c22-12-14-1-3-18(4-2-14)20-8-19(24-25-20)13-23-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,8,15-17,23H,5-7,9-11,13H2
BMDZLJLUWYEHSB-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)NCC4=NOC(=C4)C5=CC=C(C=C5)C#N
C21H23N3O
N#Cc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]benzonitrile
4-(3-{[(adamantan-1-yl)amino]methyl}-1,2-oxazol-5-yl)benzonitrile
null
null
null
InChI=1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1/i1D3,2D3,3D3,11D
BMEARIQHWSVDBS-NGPKUCOMSA-N
[2H]C([2H])([2H])C(C1=CC=CC([C@H](C([2H])([2H])[2H])C2([2H])CC2)=C1O)C([2H])([2H])[2H]
C14H20O
null
null
2-[(1R)-1-[(1-²H)cyclopropyl](2,2,2-²H₃)ethyl]-6-[(1,1,1,3,3,3-²H₆)propan-2-yl]phenol
null
null
null
InChI=1S/C19H20BrNO4/c1-4-12-7-8-18(16(22)24-2,17(23)25-3)10-19(12)11-21-15-6-5-13(20)9-14(15)19/h4-6,9,11-12H,1,7-8,10H2,2-3H3/t12-,19+/m1/s1
BMEATEUVESKVRX-BLVKFPJESA-N
COC(=O)C1(CC[C@@H](C=C)[C@]2(C1)C=NC1=CC=C(Br)C=C21)C(=O)OC
C19H20BrNO4
null
null
5,5-dimethyl (1S,2S)-5'-bromo-2-ethenylspiro[cyclohexane-1,3'-indole]-5,5-dicarboxylate
null
null
null
InChI=1S/C38H55N3O2Si/c1-5-7-9-10-11-12-13-14-15-16-18-31-29-39-37(40-30-31)33-21-24-36-35(28-33)41-38(43-36)32-19-22-34(23-20-32)42-25-17-27-44(3,4)26-8-6-2/h19-24,28-30H,5-18,25-27H2,1-4H3
BMEBZJJNEMOVEH-UHFFFAOYSA-N
CCCCCCCCCCCCC1=CN=C(N=C1)C1=CC=C2OC(=NC2=C1)C1=CC=C(OCCC[Si](C)(C)CCCC)C=C1
C38H55N3O2Si
CCCCCCCCCCCCC1=CN=C(N=C1)C2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)OCCC[Si](C)(C)CCCC
butyl-[3-[4-[5-(5-dodecylpyrimidin-2-yl)-1,3-benzoxazol-2-yl]phenoxy]propyl]-dimethylsilane
2-{4-[3-(butyldimethylsilyl)propoxy]phenyl}-5-(5-dodecylpyrimidin-2-yl)-1,3-benzoxazole
null
null
null
InChI=1S/C24H27F5N6O2/c1-14(2)34(15(3)4)33(5)21-12-16(11-20(25)35(21)36)19-9-10-30-23(32-19)31-17-7-6-8-18(13-17)37-24(28,29)22(26)27/h6-15,22H,1-5H3,(H,30,31,32)
BMECBSWQPSBBNF-UHFFFAOYSA-N
CC(C)N(C(C)C)N(C)C1=CC(=CC(F)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C24H27F5N6O2
null
null
2-fluoro-6-[1-methyl-2,2-bis(propan-2-yl)hydrazin-1-yl]-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C20H22N4O3S/c1-4-28(25,26)18-11-14(7-8-17(18)27-3)20-22-19(23-24(20)2)15-9-10-21-12-16(15)13-5-6-13/h7-13H,4-6H2,1-3H3
BMEGQPVABOPJOY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OC)C=CC(=C1)C1=NC(=NN1C)C1=CC=NC=C1C1CC1
C20H22N4O3S
CCS(=O)(=O)C1=C(OC)C=CC(=C1)C1=NC(=NN1C)C1=CC=NC=C1C1CC1
null
3-cyclopropyl-4-{5-[3-(ethanesulfonyl)-4-methoxyphenyl]-1-methyl-1H-1,2,4-triazol-3-yl}pyridine
null
null
null
InChI=1S/C12H9NO6/c14-9-1-2-10(15)13(9)8-4-6(11(16)17)3-7(5-8)12(18)19/h3-5H,1-2H2,(H,16,17)(H,18,19)
BMEGWTNVDQEVAK-UHFFFAOYSA-N
OC(=O)C1=CC(=CC(=C1)N1C(=O)CCC1=O)C(O)=O
C12H9NO6
C1CC(=O)N(C1=O)C2=CC(=CC(=C2)C(=O)O)C(=O)O
5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
{"alternativeParents":["CHEMONTID:0001106","CHEMONTID:0002336","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0000090","CHEMONTID:0003033","CHEMONTID:0004176","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000394...
null
null
InChI=1S/C22H22ClF5N2O2/c23-18-12-15(4-5-19(18)24)20(31)30-9-6-21(25,7-10-30)14-29-8-11-32-17-3-1-2-16(13-17)22(26,27)28/h1-5,12-13,29H,6-11,14H2
BMEHLDKQUOMXTR-UHFFFAOYSA-N
C1CN(CCC1(CNCCOC2=CC=CC(=C2)C(F)(F)F)F)C(=O)C3=CC(=C(C=C3)F)Cl
C22H22ClF5N2O2
O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(C(F)(F)F)c2)CC1
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[3-(trifluoromethyl)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
{[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}({2-[3-(trifluoromethyl)phenoxy]ethyl})amine
null
null
null
InChI=1S/C23H22BrN3O4S/c1-4-7-14-8-5-9-16-15(14)10-11-17(32-3)18(16)19-20(31-23(29)30-2)21(24)26-27(22(19)28)13-6-12-25/h5,8-11H,4,6-7,13H2,1-3H3
BMEIKTVCYMRYFQ-UHFFFAOYSA-N
CCCC1=CC=CC2=C1C=CC(SC)=C2C1=C(OC(=O)OC)C(Br)=NN(CCC#N)C1=O
C23H22BrN3O4S
null
null
3-bromo-1-(2-cyanoethyl)-5-[2-(methylsulfanyl)-5-propylnaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C23H23ClN2OS/c1-14-13-17(24)9-12-20(14)22-21(15(2)25-26-23(22)27)16-7-10-19(11-8-16)28-18-5-3-4-6-18/h7-13,18H,3-6H2,1-2H3,(H,26,27)
BMEIVBOEFFYQAK-UHFFFAOYSA-N
CC1=C(C=CC(Cl)=C1)C1=C(C(C)=NNC1=O)C1=CC=C(SC2CCCC2)C=C1
C23H23ClN2OS
CC1=C(C=CC(Cl)=C1)C1=C(C(C)=NNC1=O)C1=CC=C(SC2CCCC2)C=C1
null
4-(4-chloro-2-methylphenyl)-5-[4-(cyclopentylsulfanyl)phenyl]-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C24H18F5N3O5/c1-32-11-14(16-8-9-17(37-16)24(27,28)29)23(22(32)35,12-36-20(33)13-5-3-2-4-6-13)21(34)30-15-7-10-18(25)31-19(15)26/h2-10,14H,11-12H2,1H3,(H,30,34)
BMEIYRLZUPDUGE-UHFFFAOYSA-N
CN1CC(C2=CC=C(O2)C(F)(F)F)C(COC(=O)C2=CC=CC=C2)(C(=O)NC2=C(F)N=C(F)C=C2)C1=O
C24H18F5N3O5
null
null
{3-[(2,6-difluoropyridin-3-yl)carbamoyl]-1-methyl-2-oxo-4-[5-(trifluoromethyl)furan-2-yl]pyrrolidin-3-yl}methyl benzoate
null
null
null
InChI=1S/C15H13ClN4O2/c1-18-13-5-7-22-14(13)4-6-20(18)15(21)12-8-11-3-2-10(16)9-19(11)17-12/h2-3,5,7-9H,4,6H2,1H3
BMEJKNLNXXLSTH-UHFFFAOYSA-N
CN1N(CCC2=C1C=CO2)C(=O)C1=NN2C=C(Cl)C=CC2=C1
C15H13ClN4O2
CN1C2=C(CCN1C(=O)C3=NN4C=C(C=CC4=C3)Cl)OC=C2
(6-chloropyrazolo[1,5-a]pyridin-2-yl)-(1-methyl-3,4-dihydrofuro[3,2-c]pyridazin-2-yl)methanone
2-{6-chloropyrazolo[1,5-a]pyridine-2-carbonyl}-1-methyl-1H,2H,3H,4H-furo[3,2-c]pyridazine
null
{"ep":1}
null
InChI=1S/C22H26N2O6/c1-4-30-22(25)21-20(24(26)27)19(15-5-9-17(28-2)10-6-15)13-14-23(21)16-7-11-18(29-3)12-8-16/h5-12,19-21H,4,13-14H2,1-3H3/t19-,20+,21+/m0/s1
BMELMLDWTARZIQ-QISKVVMTSA-N
CCOC(=O)[C@H]1[C@@H]([C@@H](CCN1C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)[N](=O)=O
C22H26N2O6
null
null
ethyl (2R,3R,4S)-1,4-bis(4-methoxyphenyl)-3-nitropiperidine-2-carboxylate
null
null
null
InChI=1S/C22H30N4O3/c1-15-24-13-18(14-25-15)17(12-21(28)29)6-3-2-4-8-20(27)19-10-9-16-7-5-11-23-22(16)26-19/h9-10,13-14,17,20,27H,2-8,11-12H2,1H3,(H,23,26)(H,28,29)/t17-,20?/m0/s1
BMEMTINWZFCKFX-DIMJTDRSSA-N
CC1=NC=C(C=N1)[C@@H](CCCCCC(O)C1=CC=C2CCCN=C2N1)CC(O)=O
C22H30N4O3
CC1=NC=C(C=N1)C(CCCCCC(O)C1=CC=C2CCCN=C2N1)CC(O)=O
(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000299","CHEMONTID:0003086","CHEMONTID:0002458","CHEMONTID:0000489","CHEMONTID:0000341","CHEMONTID:0001989","CHEMONTID:0000075","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:000...
null
null
InChI=1S/C12H14O4S/c1-2-5-11(13)16-8-17-10-7-4-3-6-9(10)12(14)15/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)
BMEOQSUBFMJDQI-UHFFFAOYSA-N
CCCC(=O)OCSC1=CC=CC=C1C(=O)O
C12H14O4S
CCCC(=O)OCSC1=CC=CC=C1C(=O)O
2-(butanoyloxymethylsulfanyl)benzoic acid
2-{[(butanoyloxy)methyl]sulfanyl}benzoic acid
null
null
null
InChI=1S/C21H16Cl2F2N6O3/c1-11-8-18(26-9-12(11)15-7-6-14(22)19(23)27-15)33-10-13-16(31-21(32)30(2)28-29-31)4-3-5-17(13)34-20(24)25/h3-9,20H,10H2,1-2H3
BMEPHVRWXFBVMW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=CC=C(Cl)C(Cl)=N2)C(OC(F)F)=CC=C1
C21H16Cl2F2N6O3
null
null
1-{2-[({5,6-dichloro-4'-methyl-[2,3'-bipyridin]-6'-yl}oxy)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H29FN4O4/c1-7-33-23-14-35-25(15(2)3)24(23)18-11-17(5)22(12-16(18)4)34-13-19-20(27)9-8-10-21(19)31-26(32)30(6)28-29-31/h8-12,14-15H,7,13H2,1-6H3
BMEXHMTVYQYGNO-UHFFFAOYSA-N
CCOC1=COC(C(C)C)=C1C1=C(C)C=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(C)=C1
C26H29FN4O4
null
null
1-[2-({4-[4-ethoxy-2-(propan-2-yl)furan-3-yl]-2,5-dimethylphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23F3N8O2S/c1-5-33-18(16-9-10-30(26-16)12-20(21,22)23)25-24-14(3)34-11-15-13(2)7-6-8-17(15)31-19(32)29(4)27-28-31/h6-10H,5,11-12H2,1-4H3
BMFFKWUEDQMIHL-UHFFFAOYSA-N
CCOC(=NN=C(C)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NN(CC(F)(F)F)C=C1
C20H23F3N8O2S
null
null
ethyl N-[1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)ethylidene]-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbohydrazonate
null
null
null
InChI=1S/C21H24FN3O4/c1-11-9-29-19-16-13(18(26)14(20(27)28)8-25(11)16)6-15(22)17(19)24-7-12-4-2-3-5-21(12,23)10-24/h6,8,11-12H,2-5,7,9-10,23H2,1H3,(H,27,28)/t11-,12-,21+/m0/s1
BMFLFKGBZYBPJV-QSRBQVKKSA-N
[H][C@]12CN(C[C@]1(N)CCCC2)C1=C(F)C=C2C(=O)C(=CN3[C@@H](C)COC1=C23)C(O)=O
C21H24FN3O4
[H]C12CN(CC1(N)CCCC2)C1=C(F)C=C2C(=O)C(=CN3C(C)COC1=C23)C(O)=O
null
(2S)-6-[(3aS,7aS)-3a-amino-octahydro-1H-isoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
null
{"wo":1,"ep":2,"us":4}
null
InChI=1S/C24H26FNO3/c1-5-26(6-2)11-12-28-16-8-10-17-19(14-16)24(3,4)23-21(22(17)27)18-9-7-15(25)13-20(18)29-23/h7-10,13-14H,5-6,11-12H2,1-4H3
BMFMCLIAGZMRNO-UHFFFAOYSA-N
CCN(CC)CCOC1=CC=C2C(=O)C3=C(OC4=CC(F)=CC=C34)C(C)(C)C2=C1
C24H26FNO3
CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(F)ccc3c1C2=O
8-[2-(diethylamino)ethoxy]-3-fluoro-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
5-[2-(diethylamino)ethoxy]-14-fluoro-2,2-dimethyl-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11,13,15-heptaen-9-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000301","CHEMONTID:0002341","CHEMONTID:0003670","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"sg":1,"ep":1,"us":5}
null
InChI=1S/C16H18N3S.2HI/c1-18-11-6-5-7-13(18)10-12-20-16-17-14-8-3-4-9-15(14)19(16)2;;/h3-9,11H,10,12H2,1-2H3;2*1H/q+1;;/p-1
BMFOBAKHEACSDQ-UHFFFAOYSA-M
I.[I-].CN1C(SCCC2=CC=CC=[N+]2C)=NC2=CC=CC=C12
C16H19I2N3S
null
null
1-methyl-2-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethyl}pyridin-1-ium hydroiodide iodide
null
null
null
InChI=1S/C20H20ClNO4/c1-26-16-8-4-14-5-9-19(22(24)25)20(18(14)12-16)17(10-11-23)13-2-6-15(21)7-3-13/h2-4,6-8,11-12,17,19-20H,5,9-10H2,1H3/t17-,19-,20-/m1/s1
BMFUEGSWGUGAHP-MISYRCLQSA-N
[H][C@]1([C@H](CC=O)C2=CC=C(Cl)C=C2)[C@@H](CCC2=CC=C(OC)C=C12)[N](=O)=O
C20H20ClNO4
[H]C1(C(CC=O)C2=CC=C(Cl)C=C2)C(CCC2=CC=C(OC)C=C12)N(=O)=O
null
(3S)-3-(4-chlorophenyl)-3-[(1R,2R)-7-methoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]propanal
null
null
null
InChI=1S/C13H14BrNO3S/c14-11-1-3-12(4-2-11)19(16,17)10-13(9-15)5-7-18-8-6-13/h1-4H,5-8,10H2
BMFUKMDFJMGCIB-UHFFFAOYSA-N
C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)Br)C#N
C13H14BrNO3S
C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)Br)C#N
4-[(4-bromophenyl)sulfonylmethyl]oxane-4-carbonitrile
4-[(4-bromobenzenesulfonyl)methyl]oxane-4-carbonitrile
null
null
null
InChI=1S/C43H58O11/c1-26-12-11-15-30-24-50-39-35(44)28(3)20-34(43(30,39)47)40(46)52-32-21-31(17-16-27(2)36(26)51-25-49-19-18-48-7)53-42(22-32)23-33(38(45)41(4,5)6)37(54-42)29-13-9-8-10-14-29/h8-16,20,26,31-37,39,44,47H,17-19,21-25H2,1-7H3/b12-11-,27-16+,30-15?
BMFZEDLMXIYIIC-XTXCDZOUSA-N
COCCOCOC1C(C)\C=C/C=C2COC3C(O)C(C)=CC(C(=O)OC4CC(C\C=C1/C)OC1(CC(C(O1)C1=CC=CC=C1)C(=O)C(C)(C)C)C4)C23O
C43H58O11
COCCOCOC1C(C)C=CC=C2COC3C(O)C(C)=CC(C(=O)OC4CC(CC=C1C)OC1(CC(C(O1)C1=CC=CC=C1)C(=O)C(C)(C)C)C4)C23O
null
(10'E,14'Z)-4-(2,2-dimethylpropanoyl)-21',24'-dihydroxy-12'-[(2-methoxyethoxy)methoxy]-11',13',22'-trimethyl-5-phenyl-3',7',19'-trioxaspiro[oxolane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C23H30ClN3O/c1-18-8-10-21(11-9-18)26-23(28)25-13-4-5-14-27-15-12-19(17-27)16-20-6-2-3-7-22(20)24/h2-3,6-11,19H,4-5,12-17H2,1H3,(H2,25,26,28)
BMGBPHKGWXDXTQ-UHFFFAOYSA-N
CC1=CC=C(NC(=O)NCCCCN2CCC(CC3=C(Cl)C=CC=C3)C2)C=C1
C23H30ClN3O
null
null
3-(4-{3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl}butyl)-1-(4-methylphenyl)urea
null
null
null
InChI=1S/C6H7NO6S.2Ag/c1-2-13-6(10)4-3(8)5(9)7-14(4,11)12;;/h8H,2H2,1H3,(H,7,9);;
BMGDFFWEVHVXGZ-UHFFFAOYSA-N
[Ag].[Ag].CCOC(=O)C1=C(O)C(=O)N[S]1(=O)=O
C6H7Ag2NO6S
CCOC(=O)C1=C(C(=O)NS1(=O)=O)O.[Ag].[Ag]
ethyl 4-hydroxy-1,1,3-trioxo-1,2-thiazole-5-carboxylate;silver
ethyl 4-hydroxy-1,1,3-trioxo-2,3-dihydro-1λ⁶,2-thiazole-5-carboxylate disilver
{"alternativeparents":["CHEMONTID:0003889","CHEMONTID:0000270","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004063","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002490","directparent":"CHEMONTID:0000229","intermediatenodes":[],"kingdom":...
{"ep":1}
null
InChI=1S/C14H9BrO4/c15-13-7-12(6-3-10(13)8-16)19-11-4-1-9(2-5-11)14(17)18/h1-8H,(H,17,18)
BMGGINHPGASGBQ-UHFFFAOYSA-N
OC(=O)C1=CC=C(OC2=CC(Br)=C(C=O)C=C2)C=C1
C14H9BrO4
null
null
4-(3-bromo-4-formylphenoxy)benzoic acid
null
null
null