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chemical-structure

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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/C51H37N3Si/c1-6-19-38(20-7-1)47-31-16-17-32-48(47)41-23-18-24-42(37-41)51-53-49(39-21-8-2-9-22-39)52-50(54-51)40-33-35-46(36-34-40)55(43-25-10-3-11-26-43,44-27-12-4-13-28-44)45-29-14-5-15-30-45/h1-37H
BOBMHKWWQFNXTE-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C51H37N3Si
C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
2-phenyl-4-{2'-phenyl-[1,1'-biphenyl]-3-yl}-6-[4-(triphenylsilyl)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C23H20N4O3.ClH/c1-29-21-12-14(5-7-17(21)24)15-6-8-19(22(13-15)30-2)27-26-18-9-10-20(28)23-16(18)4-3-11-25-23;/h3-13,28H,24H2,1-2H3;1H/b27-26+;
BOBQROWNHZEBAX-JGUILPGDSA-N
Cl.COC1=C(N)C=CC(=C1)C1=CC(OC)=C(C=C1)\N=N\C1=CC=C(O)C2=C1C=CC=N2
C23H21ClN4O3
null
null
5-[(E)-2-{4'-amino-3,3'-dimethoxy-[1,1'-biphenyl]-4-yl}diazen-1-yl]quinolin-8-ol hydrochloride
null
null
null
InChI=1S/C26H33ClFNOS2/c1-6-7-8-22(15-18(2)3)32-26(29-20-9-12-24(28)19(4)16-20)13-14-31-25-17-21(30-5)10-11-23(25)27/h9-14,16-18,22H,6-8,15H2,1-5H3/b14-13+,29-26?
BOBRKMWLLBBLKK-HMOSZCIKSA-N
CCCCC(CC(C)C)SC(\C=C\SC1=CC(OC)=CC=C1Cl)=NC1=CC(C)=C(F)C=C1
C26H33ClFNOS2
null
null
(2E)-3-[(2-chloro-5-methoxyphenyl)sulfanyl]-N-(4-fluoro-3-methylphenyl)-1-[(2-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H26N2O4S/c1-5-8-14-9-10-17-15(12-14)16(13-29-17)19-20(28-18(25)7-3)21(27-4)23-24(11-6-2)22(19)26/h9-10,12-13H,5-8,11H2,1-4H3
BOBRTNCAKLYXKF-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)CC)=C(C2=CSC3=CC=C(CCC)C=C23)C1=O
C22H26N2O4S
null
null
3-methoxy-6-oxo-1-propyl-5-(5-propyl-1-benzothiophen-3-yl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C19H12F6N6O3S/c1-2-35(32,33)17-14(34-16(29-17)15-27-7-10(8-28-15)18(20,21)22)12-4-3-11(9-26-12)31-6-5-13(30-31)19(23,24)25/h3-9H,2H2,1H3
BOBUCEIRNUWTOD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OC(=N1)C1=NC=C(C=N1)C(F)(F)F)C1=CC=C(C=N1)N1C=CC(=N1)C(F)(F)F
C19H12F6N6O3S
null
null
2-[4-(ethanesulfonyl)-5-{5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}-1,3-oxazol-2-yl]-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C18H32O3/c1-6-20-16(19)21-12-14-13(2)8-9-15-17(3,4)10-7-11-18(14,15)5/h13-15H,6-12H2,1-5H3/t13-,14-,15-,18+/m1/s1
BOBUGFFFEBLSOS-ADAWSYLGSA-N
[H][C@]12CC[C@@H](C)[C@@H](COC(=O)OCC)[C@]1(C)CCCC2(C)C
C18H32O3
null
null
[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methyl ethyl carbonate
null
null
null
InChI=1S/C13H14O5/c1-8(12(15)13(16)18-3)11(14)9-4-6-10(17-2)7-5-9/h4-8H,1-3H3
BOCBLZJBWCLLLR-UHFFFAOYSA-N
COC(=O)C(=O)C(C)C(=O)C1=CC=C(OC)C=C1
C13H14O5
null
null
methyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
null
null
null
InChI=1S/C22H21F2N5O3S/c1-4-31-14-5-6-15(18(24)10-14)13-9-20(25-11-13)32-12-16-19(8-7-17(23)21(16)33-3)29-22(30)28(2)26-27-29/h5-11,25H,4,12H2,1-3H3
BOCCGNLDCMKSSP-UHFFFAOYSA-N
CCOC1=CC(F)=C(C=C1)C1=CNC(OCC2=C(C=CC(F)=C2SC)N2N=NN(C)C2=O)=C1
C22H21F2N5O3S
null
null
1-[2-({[4-(4-ethoxy-2-fluorophenyl)-1H-pyrrol-2-yl]oxy}methyl)-4-fluoro-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H25N2.BF4/c1-4-6-8-13-10-11-14(12(13)3)9-7-5-2;2-1(3,4)5/h4-11H2,1-3H3;/q+1;-1
BOCDQIADPOACEF-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].CCCCN1CC[N+](CCCC)=C1C
C12H25BF4N2
null
null
1,3-dibutyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C25H24N6O2S/c1-17-7-11-21(12-8-17)34(32,33)30-14-13-22-25(30)26-16-23-28-29-24(31(22)23)18-9-10-20(15-18)27-19-5-3-2-4-6-19/h2-8,11-14,16,18,20,27H,9-10,15H2,1H3/t18-,20-/m1/s1
BOCDVHDUQAELQY-UYAOXDASSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CC4=NN=C(N34)[C@@H]5CC[C@H](C5)NC6=CC=CC=C6
C25H24N6O2S
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CC4=NN=C(N34)C5CCC(C5)NC6=CC=CC=C6
N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
N-[(1R,3R)-3-[5-(4-methylbenzenesulfonyl)-1,5,7,10,11-pentaazatricyclo[7.3.0.0²,⁶]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
null
{"jp":2,"ca":1,"us":3}
null
InChI=1S/C30H38N4O4/c1-20(2)8-6-16-34-17-7-10-26(29(35)33-37)28(34)30(36)32-23-12-14-24(15-13-23)38-19-22-18-21(3)31-27-11-5-4-9-25(22)27/h4-5,9,11-15,18,20,26,28,37H,6-8,10,16-17,19H2,1-3H3,(H,32,36)(H,33,35)/t26-,28-/m0/s1
BOCNSQZRBWIZSN-XCZPVHLTSA-N
CC(C)CCCN1CCC[C@@H]([C@H]1C(=O)NC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)NO
C30H38N4O4
CC(C)CCCN1CCCC(C1C(=O)NC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)NO
null
(2S,3S)-N3-hydroxy-1-(4-methylpentyl)-N2-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}piperidine-2,3-dicarboxamide
null
null
null
InChI=1S/C25H30FNOS2/c1-4-28-22-10-12-23(13-11-22)29-16-15-25(27-21-8-6-20(26)7-9-21)30-24-14-5-18(2)17-19(24)3/h6-13,15-16,18-19,24H,4-5,14,17H2,1-3H3/b16-15+,27-25?
BOCQPGDPSHLKBQ-PAKFWVQSSA-N
CCOC1=CC=C(S\C=C\C(SC2CCC(C)CC2C)=NC2=CC=C(F)C=C2)C=C1
C25H30FNOS2
null
null
(2E)-1-[(2,4-dimethylcyclohexyl)sulfanyl]-3-[(4-ethoxyphenyl)sulfanyl]-N-(4-fluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C19H18FN7O2/c1-7-11(20)5-12-10(6-23-26-12)15(7)27-16(21)13(17(22)28)14-18(27)24-8(2)19(25-14)29-9-3-4-9/h5-6,9H,3-4,21H2,1-2H3,(H2,22,28)(H,23,26)
BOCUARQIMGXGSM-UHFFFAOYSA-N
CC1=C(OC2CC2)N=C2C(=N1)N(C(N)=C2C(N)=O)C1=C2C=NNC2=CC(F)=C1C
C19H18FN7O2
CC1=C(OC2CC2)N=C2C(=N1)N(C(N)=C2C(N)=O)C1=C2C=NNC2=CC(F)=C1C
null
6-amino-2-cyclopropoxy-5-(6-fluoro-5-methyl-1H-indazol-4-yl)-3-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
null
null
null
InChI=1S/C12H10N4O/c1-7-9-5-3-4-6-10(9)11-14-13-8(2)12(17)16(11)15-7/h3-6H,1-2H3
BOCYHIHEQHQXMF-UHFFFAOYSA-N
CC1=NN=C2N(N=C(C)C3=CC=CC=C23)C1=O
C12H10N4O
null
null
3,7-dimethyl-4H-[1,2,4]triazino[3,4-a]phthalazin-4-one
null
null
null
InChI=1S/C27H24N6O3/c28-25-24-23(20-13-17-3-1-2-4-19(17)30-20)31-26(33(24)12-9-29-25)16-7-10-32(11-8-16)27(34)18-5-6-21-22(14-18)36-15-35-21/h1-6,9,12-14,16,30H,7-8,10-11,15H2,(H2,28,29)
BODBQYHPFDZNIT-UHFFFAOYSA-N
NC1=NC=CN2C(=NC(C3=CC4=CC=CC=C4N3)=C12)C1CCN(CC1)C(=O)C1=CC=C2OCOC2=C1
C27H24N6O3
C1CN(CCC1C2=NC(=C3N2C=CN=C3N)C4=CC5=CC=CC=C5N4)C(=O)C6=CC7=C(C=C6)OCO7
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine
null
{"jp":1,"ep":4,"us":14}
null
InChI=1S/C28H18Cl2N2O/c29-22-10-6-19(7-11-22)25-26(28(33)21-4-2-1-3-5-21)24-16-18(17-31)14-15-32(24)27(25)20-8-12-23(30)13-9-20/h1-16,28,33H
BODFBUQHHNDVHX-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2=C3C=C(C=CN3C(=C2C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C#N)O
C28H18Cl2N2O
C1=CC=C(C=C1)C(C2=C3C=C(C=CN3C(=C2C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C#N)O
2,3-bis(4-chlorophenyl)-1-[hydroxy(phenyl)methyl]indolizine-7-carbonitrile
2,3-bis(4-chlorophenyl)-1-[hydroxy(phenyl)methyl]indolizine-7-carbonitrile
{"alternativeParents":["CHEMONTID:0000216","CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002695","intermediateNodes":["CHEMONTID:0002334"]...
null
null
InChI=1S/C18H12ClF3N4O3S/c1-26(17-12(7-23)15(19)14(8-24)30-17)16(27)13(25-28-2)9-29-11-5-3-10(4-6-11)18(20,21)22/h3-6H,9H2,1-2H3/b25-13+
BODFDITZUDMSGA-DHRITJCHSA-N
CO\N=C(/COC1=CC=C(C=C1)C(F)(F)F)C(=O)N(C)C1=C(C#N)C(Cl)=C(S1)C#N
C18H12ClF3N4O3S
CON=C(COC1=CC=C(C=C1)C(F)(F)F)C(=O)N(C)C1=C(C#N)C(Cl)=C(S1)C#N
null
(2E)-N-(4-chloro-3,5-dicyanothiophen-2-yl)-2-(methoxyimino)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propanamide
null
null
null
InChI=1S/C20H21BrN8O3/c1-5-15-12(2)28(24-23-15)17-9-10-18(22-19(17)31-4)32-11-13-14(21)7-6-8-16(13)29-20(30)27(3)25-26-29/h6-10H,5,11H2,1-4H3
BODFHCFABNQFBN-UHFFFAOYSA-N
CCC1=C(C)N(N=N1)C1=C(OC)N=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C20H21BrN8O3
CCC1=C(C)N(N=N1)C1=C(OC)N=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
null
1-[3-bromo-2-({[5-(4-ethyl-5-methyl-1H-1,2,3-triazol-1-yl)-6-methoxypyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H27N5O10S2/c1-4-36-17(27)18(34-16(26)14-5-7-15(8-6-14)37(21,31)32)35-20(28)24(3)19(22-25(29)30)23(2)11-13-9-10-33-12-13/h5-8,13,18H,4,9-12H2,1-3H3,(H2,21,31,32)/b22-19+
BODGDBXAFGQEET-ZBJSNUHESA-N
CCSC(=O)C(OC(=O)N(C)C(=N\[N](=O)=O)\N(C)CC1CCOC1)OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O
C20H27N5O10S2
null
null
2-(ethylsulfanyl)-1-({methyl[(E)-N-methyl-N'-nitro-N-[(oxolan-3-yl)methyl]carbamimidoyl]carbamoyl}oxy)-2-oxoethyl 4-sulfamoylbenzoate
null
null
null
InChI=1S/C17H25ClO3.C8H6Cl2O3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h8-10,14H,4-7,11-12H2,1-3H3;2-3H,1H3,(H,11,12)
BODJAYQJUSJJOZ-UHFFFAOYSA-N
COC1=C(C(O)=O)C(Cl)=CC=C1Cl.CCCCC(CC)COC(=O)COC1=C(C)C=C(Cl)C=C1
C25H31Cl3O6
null
null
2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate; 3,6-dichloro-2-methoxybenzoic acid
null
null
null
InChI=1S/C23H25F2NS2/c1-15-4-9-22(16(2)12-15)27-11-10-23(28-17(3)13-18-5-6-18)26-21-8-7-19(24)14-20(21)25/h4,7-12,14,17-18H,5-6,13H2,1-3H3/b11-10+,26-23?
BODVURJGEUIOLA-CIKGOEJRSA-N
CC(CC1CC1)SC(\C=C\SC1=C(C)C=C(C)C=C1)=NC1=C(F)C=C(F)C=C1
C23H25F2NS2
null
null
(2E)-1-[(1-cyclopropylpropan-2-yl)sulfanyl]-N-(2,4-difluorophenyl)-3-[(2,4-dimethylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H17BrClN3O3/c1-3-22-19(25)17(11-26-2)24-16-10-14(8-9-15(16)18(20)23-24)27-13-6-4-12(21)5-7-13/h4-11H,3H2,1-2H3,(H,22,25)/b17-11+
BODVYEHZJRFIJI-GZTJUZNOSA-N
CCNC(=O)C(=C/OC)\N1N=C(Br)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C12
C19H17BrClN3O3
null
null
(2E)-2-[3-bromo-6-(4-chlorophenoxy)-1H-indazol-1-yl]-N-ethyl-3-methoxyprop-2-enamide
null
null
null
InChI=1S/C21H17FN4/c1-12-4-3-5-16-19(12)25-21(18-11-10-17(22)13(2)24-18)26-20(16)14-6-8-15(23)9-7-14/h3-11H,23H2,1-2H3
BODXNRNJJBAGOY-UHFFFAOYSA-N
CC1=CC=CC2=C1N=C(N=C2C1=CC=C(N)C=C1)C1=CC=C(F)C(C)=N1
C21H17FN4
CC1=CC=CC2=C1N=C(N=C2C1=CC=C(N)C=C1)C1=CC=C(F)C(C)=N1
null
4-[2-(5-fluoro-6-methylpyridin-2-yl)-8-methylquinazolin-4-yl]aniline
null
null
null
InChI=1S/2C26H26N3.C22H18N3.Ir/c2*1-19-9-8-10-20(2)26(19)23-16-15-22(17-27-23)29-18-28(21-11-4-3-5-12-21)24-13-6-7-14-25(24)29;1-3-14-7-9-19-17(12-14)21-16(6-5-11-23-21)22-24-18-13-15(4-2)8-10-20(18)25(19)22;/h2*6-10,13-14,16-17,21H,3-5,11-12H2,1-2H3;5,7-13H,3-4H2,1-2H3;/q2*-3;-1;+7
BODYVEITEZHZFE-UHFFFAOYSA-N
C12=CC=C(CC)C=C1C1=C3[C-]([Ir+7]45(=[C--]6N(C7CCCCC7)C7=CC=CC=C7N6C6=CN=C(C7=C(C)C=CC=C7C)C=[C-]46)(=[C--]4N(C6CCCCC6)C6=CC=CC=C6N4C4=CN=C(C6=C(C)C=CC=C6C)C=[C-]54)[N]4=C3N2C2=CC=C(CC)C=C42)=CC=N1
C74H70IrN9
null
null
10',10''-dicyclohexyl-5',5''-bis(2,6-dimethylphenyl)-4,12-diethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':1,8''-bis([1,4,10]triaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),15',15''...
null
null
null
InChI=1S/C19H20N4O3/c1-23(2)9-10-26-15-6-3-13(4-7-15)18-12-20-16-8-5-14(19(24)22-25)11-17(16)21-18/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,24)
BODYXKUWVWITHV-UHFFFAOYSA-N
CN(C)CCOC1=CC=C(C=C1)C2=CN=C3C=CC(=CC3=N2)C(=O)NO
C19H20N4O3
CN(C)CCOC1=CC=C(C=C1)C2=CN=C3C=CC(=CC3=N2)C(=O)NO
3-[4-[2-(dimethylamino)ethoxy]phenyl]-N-hydroxyquinoxaline-6-carboxamide
3-{4-[2-(dimethylamino)ethoxy]phenyl}-N-hydroxyquinoxaline-6-carboxamide
null
null
null
InChI=1S/C32H31BrClN5O3/c1-20-4-7-24(8-5-20)42-31(40)39-12-10-38(11-13-39)30-25-9-6-23(34)14-21(25)15-27(26-16-22(33)17-36-29(26)30)32(2,41)28-18-35-19-37(28)3/h4-9,14-19,30,41H,10-13H2,1-3H3/t30-,32-/m0/s1
BOEGQLQWKGRICF-CDZUIXILSA-N
CN1C=NC=C1[C@@](C)(O)C1=CC2=CC(Cl)=CC=C2[C@H](N2CCN(CC2)C(=O)OC2=CC=C(C)C=C2)C2=NC=C(Br)C=C12
C32H31BrClN5O3
CN1C=NC=C1C(C)(O)C1=CC2=CC(Cl)=CC=C2C(N2CCN(CC2)C(=O)OC2=CC=C(C)C=C2)C2=NC=C(Br)C=C12
null
4-methylphenyl 4-[(2S)-6-bromo-13-chloro-9-[(1S)-1-hydroxy-1-(1-methyl-1H-imidazol-5-yl)ethyl]-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl]piperazine-1-carboxylate
null
null
null
InChI=1S/C10H8BrClF3NO3S/c11-7-2-1-6(8(5-7)20(12,18)19)3-4-16-9(17)10(13,14)15/h1-2,5H,3-4H2,(H,16,17)
BOEGUISTJHWXDF-UHFFFAOYSA-N
C1=CC(=C(C=C1Br)S(=O)(=O)Cl)CCNC(=O)C(F)(F)F
C10H8BrClF3NO3S
C1=CC(=C(C=C1Br)S(=O)(=O)Cl)CCNC(=O)C(F)(F)F
5-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
5-bromo-2-[2-(2,2,2-trifluoroacetamido)ethyl]benzene-1-sulfonyl chloride
null
null
null
InChI=1S/C6H6N6O8/c1-3-4(8(2)5(7-3)9(13)14)6(10(15)16,11(17)18)12(19)20/h1-2H3
BOEHWACLEFBIKE-UHFFFAOYSA-N
CN1C(=NC(C)=C1C([N](=O)=O)([N](=O)=O)[N](=O)=O)[N](=O)=O
C6H6N6O8
null
null
1,4-dimethyl-2-nitro-5-(trinitromethyl)-1H-imidazole
null
null
null
InChI=1S/C25H24N4O3S2/c26-13-17-5-1-2-6-18(17)24-27-14-20(22(30)19-15-28-32-23(19)16-8-9-16)25(31)29(24)10-4-3-7-21-33-11-12-34-21/h1-2,5-6,14-16,21H,3-4,7-12H2
BOEIZUPWDCFXNT-UHFFFAOYSA-N
O=C(C1=C(ON=C1)C1CC1)C1=CN=C(N(CCCCC2SCCS2)C1=O)C1=C(C=CC=C1)C#N
C25H24N4O3S2
null
null
2-[5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-[4-(1,3-dithiolan-2-yl)butyl]-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null
InChI=1S/C26H27N2.2C21H21N2.Ir/c1-16-14-17(2)22-23-21(16)18-10-6-7-11-19(18)24-27-15-20(28(23)24)26(25(22,3)4)12-8-5-9-13-26;2*1-20(2)17-12-8-9-13-18(17)23-19(21(20,3)4)16(14-22-23)15-10-6-5-7-11-15;/h6-7,10,14-15H,5,8-9,12-13H2,1-4H3;2*5-12,14H,1-4H3;/q3*-1;+3/i1D3,2D3,3D3,4D3;;;
BOEJSFBKXPRWEA-OUTXPNTFSA-N
C([2H])([2H])([2H])C1=CC(C([2H])([2H])[2H])=C2C3=C4C5=[N]([Ir+3]67([C-]8=CC=CC9=C8N8C(C(C9(C)C)(C)C)=C(C=[N]68)C6=CC=CC=C6)([C-]6=CC=CC8=C6N6C(C(C8(C)C)(C)C)=C(C=[N]76)C6=CC=CC=C6)[C-]4=CC=C3)C=C3C4(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1=C2N53)CCCCC4
C68H69IrN6
null
null
null
null
null
null
InChI=1S/C22H25O3P/c1-3-5-13-19-22(17-16-18-11-7-6-8-12-18)26(23,24-4-2)21-15-10-9-14-20(21)25-19/h6-12,14-17H,3-5,13H2,1-2H3/b17-16+
BOEKGMHHPNCOHC-WUKNDPDISA-N
CCCCC1=C(P(=O)(C2=CC=CC=C2O1)OCC)/C=C/C3=CC=CC=C3
C22H25O3P
CCCCC1=C(P(=O)(C2=CC=CC=C2O1)OCC)C=CC3=CC=CC=C3
2-butyl-4-ethoxy-3-[(E)-2-phenylethenyl]-1,4lambda5-benzoxaphosphinine 4-oxide
2-butyl-4-ethoxy-3-[(E)-2-phenylethenyl]-4H-1,4λ⁵-benzoxaphosphinin-4-one
{"alternativeParents":["CHEMONTID:0004141","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0000037","substituents":["S...
null
null
InChI=1S/C28H33ClN4O5/c1-18(34)32-12-10-23(24(16-32)31-28(36)30-22-8-9-25-26(14-22)38-17-37-25)27(35)33-11-2-3-20(15-33)13-19-4-6-21(29)7-5-19/h4-9,14,20,23-24H,2-3,10-13,15-17H2,1H3,(H2,30,31,36)
BOEOCBSFRBLAQM-UHFFFAOYSA-N
CC(=O)N1CCC(C(C1)NC(=O)NC1=CC=C2OCOC2=C1)C(=O)N1CCCC(CC2=CC=C(Cl)C=C2)C1
C28H33ClN4O5
null
null
1-(1-acetyl-4-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-3-(2H-1,3-benzodioxol-5-yl)urea
null
null
null
InChI=1S/C24H21Cl3F3N3O5S/c1-31(2)23(35)38-21-18-11-33(39(3,36)37)17(12-4-6-14(25)7-5-12)10-32(18)22(34)20(21)19-15(26)8-13(9-16(19)27)24(28,29)30/h4-9,17-18H,10-11H2,1-3H3
BOEPZUYTDSXKGB-UHFFFAOYSA-N
CN(C)C(=O)OC1=C(C(=O)N2CC(N(CC12)[S](C)(=O)=O)C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C24H21Cl3F3N3O5S
null
null
3-(4-chlorophenyl)-7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methanesulfonyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl N,N-dimethylcarbamate
null
null
null
InChI=1S/C17H19BrN4OS/c1-11-9-22(20-15(11)12-7-5-6-8-13(12)18)17(2,3)16-19-14(10-24-4)21-23-16/h5-9H,10H2,1-4H3
BOEQANFSFHFBAW-UHFFFAOYSA-N
CSCC1=NOC(=N1)C(C)(C)N1C=C(C)C(=N1)C1=C(Br)C=CC=C1
C17H19BrN4OS
null
null
5-{2-[3-(2-bromophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
null
null
null
InChI=1S/C22H24ClN3O4/c1-5-11-26-21(27)19(15-7-8-17(23)14-9-10-24-12-16(14)15)20(18(6-2)25-26)30-22(28)29-13(3)4/h7-10,12-13H,5-6,11H2,1-4H3
BOESXYLOYIJIRD-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(=O)OC(C)C)=C(C1=O)C1=CC=C(Cl)C2=C1C=NC=C2
C22H24ClN3O4
null
null
5-(5-chloroisoquinolin-8-yl)-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C15H10ClNO/c16-13-7-4-12(5-8-13)6-9-15(18)11-14-3-1-2-10-17-14/h1-5,7-8,10-11,18H
BOEXEUWLGQAHSC-UHFFFAOYSA-N
OC(=CC1=CC=CC=N1)C#CC1=CC=C(Cl)C=C1
C15H10ClNO
null
null
4-(4-chlorophenyl)-1-(pyridin-2-yl)but-1-en-3-yn-2-ol
null
null
null
InChI=1S/C23H16BrFN8O2/c24-16-3-4-32-11-28-17(20(32)19(16)25)8-27-22(34)23-31-30-18(35-23)6-15-10-33-9-14(12-1-2-12)5-13(7-26)21(33)29-15/h3-5,9-12H,1-2,6,8H2,(H,27,34)
BOEXVDRNOHZYSF-UHFFFAOYSA-N
C1CC1C2=CN3C=C(N=C3C(=C2)C#N)CC4=NN=C(O4)C(=O)NCC5=C6C(=C(C=CN6C=N5)Br)F
C23H16BrFN8O2
C1CC1C2=CN3C=C(N=C3C(=C2)C#N)CC4=NN=C(O4)C(=O)NCC5=C6C(=C(C=CN6C=N5)Br)F
N-[(7-bromo-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-5-[(8-cyano-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
N-({7-bromo-8-fluoroimidazo[1,5-a]pyridin-1-yl}methyl)-5-({8-cyano-6-cyclopropylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3,4-oxadiazole-2-carboxamide
null
null
null
InChI=1S/C33H32ClFN6O4/c1-36-33(44)45-20-28-26-12-15-40(29-11-10-24(18-27(29)35)38(2)30(42)19-39-13-4-3-5-14-39)32(43)31(26)41(37-28)25-9-7-21-16-23(34)8-6-22(21)17-25/h6-12,15-18H,3-5,13-14,19-20H2,1-2H3,(H,36,44)
BOEZAYIXYITCOS-UHFFFAOYSA-N
CNC(=O)OCC1=NN(C2=C1C=CN(C2=O)C1=C(F)C=C(C=C1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=C1)C=C(Cl)C=C2
C33H32ClFN6O4
null
null
[1-(6-chloronaphthalen-2-yl)-6-{2-fluoro-4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C53H40BNO3/c1-52(2)53(3,4)58-54(57-52)37-30-28-36(29-31-37)51-55-50-45(56-51)32-44-47(40-26-14-20-33-16-8-10-22-38(33)40)42-24-12-13-25-43(42)48(49(44)46(50)35-18-6-5-7-19-35)41-27-15-21-34-17-9-11-23-39(34)41/h5-32H,1-4H3
BOFBDTCKZGTTAM-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C(C=C1)C1=NC2=C(C3=CC=CC=C3)C3=C(C=C2O1)C(C1=CC=CC2=C1C=CC=C2)=C1C=CC=CC1=C3C1=CC=CC2=C1C=CC=C2
C53H40BNO3
null
null
5,10-bis(naphthalen-1-yl)-4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anthra[2,3-d][1,3]oxazole
null
null
null
InChI=1S/C51H84N12O16/c1-25(2)18-33(44(71)56-32(16-12-13-17-52)43(70)63-41(29(8)65)50(77)55-28(7)51(78)79)58-45(72)34(19-26(3)4)59-48(75)37(23-40(67)68)61-46(73)35(20-27(5)6)60-49(76)38(24-64)62-47(74)36(21-30-14-10-9-11-15-30)57-42(69)31(53)22-39(54)66/h9-11,14-15,25-29,31-38,41,64-65H,12-13,16-24,52-53H2,1-8H3,(H2,54...
BOFBTDJRPQVTJN-RUVNNMTRSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
C51H84N12O16
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2R)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-4-methylpentanamido]propanoic ac...
null
null
null
InChI=1S/C37H58O2S/c1-3-5-7-9-11-12-13-14-16-18-20-35-29-30-36(40-35)37(38)39-34-27-25-33(26-28-34)32-23-21-31(22-24-32)19-17-15-10-8-6-4-2/h25-32H,3-24H2,1-2H3/t31-,32-
BOFCHMIRRPFCLJ-UEOVJWFCSA-N
CCCCCCCCCCCCC1=CC=C(S1)C(=O)OC1=CC=C(C=C1)[C@H]1CC[C@H](CCCCCCCC)CC1
C37H58O2S
CCCCCCCCCCCCC1=CC=C(S1)C(=O)OC1=CC=C(C=C1)C1CCC(CCCCCCCC)CC1
null
4-[(1s,4r)-4-octylcyclohexyl]phenyl 5-dodecylthiophene-2-carboxylate
null
null
null
InChI=1S/C19H22N4O2/c1-5-10-22-16(24)12-8-6-7-9-13(12)19(22)14(11-20)15(21)23(17(19)25)18(2,3)4/h6-9H,5,10,21H2,1-4H3
BOFCWLTXFQRGHT-UHFFFAOYSA-N
CCCN1C(=O)C2=CC=CC=C2C11C(=O)N(C(N)=C1C#N)C(C)(C)C
C19H22N4O2
null
null
5'-amino-1'-tert-butyl-2',3-dioxo-2-propyl-1',2,2',3-tetrahydrospiro[isoindole-1,3'-pyrrole]-4'-carbonitrile
null
null
null
InChI=1S/C25H33N5O4.3C4H4O4/c1-3-29(9-11-31)16-24(33)26-20-7-5-18-13-19-6-8-21(15-23(19)28-22(18)14-20)27-25(34)17-30(4-2)10-12-32;3*5-3(6)1-2-4(7)8/h5-8,13-15,31-32H,3-4,9-12,16-17H2,1-2H3,(H,26,33)(H,27,34);3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
BOFDAVPCSMKJHD-UKFGXMPHSA-N
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCN(CCO)CC(=O)NC1=CC2=NC3=C(C=CC(NC(=O)CN(CC)CCO)=C3)C=C2C=C1
C37H45N5O16
null
null
tris((2Z)-but-2-enedioic acid); 2-[ethyl(2-hydroxyethyl)amino]-N-(6-{2-[ethyl(2-hydroxyethyl)amino]acetamido}acridin-3-yl)acetamide
null
null
null
InChI=1S/C21H14N2O3Se/c24-23(25)17-11-13-18(14-12-17)27-21-19(15-7-3-1-4-8-15)22-26-20(21)16-9-5-2-6-10-16/h1-14H
BOFDQUMAUAOORV-UHFFFAOYSA-N
O=[N](=O)C1=CC=C([Se]C2=C(ON=C2C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C21H14N2O3Se
O=N(=O)C1=CC=C([Se]C2=C(ON=C2C2=CC=CC=C2)C2=CC=CC=C2)C=C1
null
4-[(4-nitrophenyl)selanyl]-3,5-diphenyl-1,2-oxazole
null
null
null
InChI=1S/C22H14Cl2N2O9S/c23-13-4-9-17(16(24)11-13)32-12-19(27)34-21(35-22(29)36-18-3-1-2-10-25-18)20(28)33-15-7-5-14(6-8-15)26(30)31/h1-11,21H,12H2
BOFDRKCVIQGXSW-UHFFFAOYSA-N
ClC1=CC(Cl)=C(OCC(=O)OC(OC(=O)SC2=CC=CC=N2)C(=O)OC2=CC=C(C=C2)[N](=O)=O)C=C1
C22H14Cl2N2O9S
ClC1=CC(Cl)=C(OCC(=O)OC(OC(=O)SC2=CC=CC=N2)C(=O)OC2=CC=C(C=C2)N(=O)=O)C=C1
null
4-nitrophenyl 2-{[2-(2,4-dichlorophenoxy)acetyl]oxy}-2-{[(pyridin-2-ylsulfanyl)carbonyl]oxy}acetate
null
null
null
InChI=1S/C31H38F4O3/c1-3-17-36-26-15-13-24(28(32)30(26)34)21-7-5-20(6-8-21)19-38-23-11-9-22(10-12-23)25-14-16-27(37-18-4-2)31(35)29(25)33/h3,13-16,20-23H,1,4-12,17-19H2,2H3/t20-,21-,22-,23-
BOFGJNFTMDSKQS-KBQPQWKXSA-N
CCCOC1=C(F)C(F)=C(C=C1)[C@H]1CC[C@@H](CC1)OC[C@H]1CC[C@@H](CC1)C1=C(F)C(F)=C(OCC=C)C=C1
C31H38F4O3
null
null
2,3-difluoro-1-propoxy-4-[(1r,4r)-4-{[(1r,4r)-4-[2,3-difluoro-4-(prop-2-en-1-yloxy)phenyl]cyclohexyl]methoxy}cyclohexyl]benzene
null
null
null
InChI=1S/C51H71N11O15S/c1-4-26(2)41(60-43(68)31(52)24-63)50(75)62-20-10-15-38(62)48(73)59-37(25-78)47(72)57-35(21-28-11-6-5-7-12-28)45(70)58-36(22-29-23-54-32-14-9-8-13-30(29)32)46(71)55-33(17-19-40(66)67)44(69)61-42(27(3)64)49(74)56-34(51(76)77)16-18-39(53)65/h5-9,11-14,23,26-27,31,33-38,41-42,54,63-64,78H,4,10,15-22,...
BOFGTOKDPAUMGE-ZQANWUTGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C51H71N11O15S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-4-{[(1S,2R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C14H6ClF6IN2O3/c15-10-7(16)1-2-8(27-12-23-3-6(22)4-24-12)9(10)11(25)26-5-13(17,18)14(19,20)21/h1-4H,5H2
BOFHIPPQELXSOJ-UHFFFAOYSA-N
FC1=C(Cl)C(C(=O)OCC(F)(F)C(F)(F)F)=C(OC2=NC=C(I)C=N2)C=C1
C14H6ClF6IN2O3
null
null
2,2,3,3,3-pentafluoropropyl 2-chloro-3-fluoro-6-[(5-iodopyrimidin-2-yl)oxy]benzoate
null
null
null
InChI=1S/C21H22ClN7O2S/c1-32-19-11-17(29(27-19)14-3-4-16(22)15(10-14)20(23)24)21(30)26-13-2-5-18(25-12-13)28-6-8-31-9-7-28/h2-5,10-12H,6-9H2,1H3,(H3,23,24)(H,26,30)
BOFKXQWBCOMFHQ-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)N1CCOCC1)C1=CC(C(N)=N)=C(Cl)C=C1
C21H22ClN7O2S
null
null
1-(3-carbamimidoyl-4-chlorophenyl)-3-(methylsulfanyl)-N-[6-(morpholin-4-yl)pyridin-3-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C30H28N4O7/c1-17(30(40)41-2)32-27(37)24-10-6-14-33(24)29(39)25-16-20-19(21-15-18(35)11-12-26(21)36)7-5-9-23(20)34(25)28(38)22-8-3-4-13-31-22/h3-5,7-9,11-13,15,17,24-25H,6,10,14,16H2,1-2H3,(H,32,37)/t17-,24-,25-/m0/s1
BOFNLLHKJHGDLM-HDBFHEOPSA-N
COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC2=C(C=CC=C2N1C(=O)C1=CC=CC=N1)C1=CC(=O)C=CC1=O
C30H28N4O7
COC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CC2=C(C=CC=C2N1C(=O)C1=CC=CC=N1)C1=CC(=O)C=CC1=O
null
methyl (2S)-2-{[(2S)-1-[(2S)-4-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1-(pyridine-2-carbonyl)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]formamido}propanoate
null
null
null
InChI=1S/C24H23ClF2N4O4S/c1-5-36-20-8-6-7-18(31-24(32)30(4)28-29-31)16(20)12-33-19-10-13(2)15(9-14(19)3)22-17(25)11-21(34-22)35-23(26)27/h6-11,23H,5,12H2,1-4H3
BOFOSPSHCKJEPN-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(Cl)C=C(OC(F)F)O2)C(C)=C1
C24H23ClF2N4O4S
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(Cl)C=C(OC(F)F)O2)C(C)=C1
null
1-[2-({4-[3-chloro-5-(difluoromethoxy)furan-2-yl]-2,5-dimethylphenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C48H94N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(53)55-45(43-51(3)41-35-39-49)46(44-52(4)42-36-40-50)56-48(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-46H,5-18,23-44,49-50H2,1-4H3/b21-19-,22-20-
BOFROJVTRKQKRF-WRBBJXAJSA-N
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CN(C)CCCN)C(CN(C)CCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
C48H94N4O4
null
null
1,4-bis[(3-aminopropyl)(methyl)amino]-3-[(9Z)-octadec-9-enoyloxy]butan-2-yl (9Z)-octadec-9-enoate
null
null
null
InChI=1S/C40H60N12O15/c1-3-20(2)33(39(65)52-13-5-6-26(52)37(63)44-17-29(54)47-25(40(66)67)15-32(58)59)50-36(62)24(14-21-16-43-19-46-21)49-38(64)27-7-4-12-51(27)30(55)18-45-35(61)23(9-11-31(56)57)48-34(60)22(41)8-10-28(42)53/h16,19-20,22-27,33H,3-15,17-18,41H2,1-2H3,(H2,42,53)(H,43,46)(H,44,63)(H,45,61)(H,47,54)(H,48,60...
BOFRTCCHTRCMIR-MKJVYYNNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
C40H60N12O15
null
null
(2S)-2-(2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]acetyl}pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)butanedioic acid
null
null
null
InChI=1S/C25H20F3N3O4S/c1-3-36(33,34)20-13-17(16-7-5-4-6-8-16)9-11-19(20)31-15-30-22(23(35-2)24(31)32)18-10-12-21(29-14-18)25(26,27)28/h4-15H,3H2,1-2H3
BOFSLRJFOROLOP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C1=CC=CC=C1)N1C=NC(C2=CN=C(C=C2)C(F)(F)F)=C(OC)C1=O
C25H20F3N3O4S
null
null
3-[3-(ethanesulfonyl)-[1,1'-biphenyl]-4-yl]-5-methoxy-6-[6-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H34N2O10P2/c1-16(2,3)8-11-24-28(20,21)26-13-14(19)15(7-10-18)27-29(22,23)25-12-9-17(4,5)6/h10,14-15,19H,7-9,11-13H2,1-6H3/t14-,15+/m1/s1
BOFWJUJXOQFACQ-CABCVRRESA-N
C[N+](C)(C)CCO[P]([O-])(=O)OC[C@@H](O)[C@H](CC=O)O[P]([O-])(=O)OCC[N+](C)(C)C
C15H34N2O10P2
null
null
(2-{[(2R,3S)-2-hydroxy-5-oxo-1-{[2-(trimethylazaniumyl)ethyl phosphonato]oxy}pentan-3-yl phosphonato]oxy}ethyl)trimethylazanium
null
null
null
InChI=1S/C18H19F3N4O3/c19-18(20,21)28-14-3-1-13(2-4-14)24-15-11-16(23-12-22-15)25-7-5-17(6-8-25)26-9-10-27-17/h1-4,11-12H,5-10H2,(H,22,23,24)
BOFXRMGBQVRWJQ-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(NC2=CC(=NC=N2)N2CCC3(CC2)OCCO3)C=C1
C18H19F3N4O3
C1CN(CCC12OCCO2)C3=CC(=NC=N3)NC4=CC=C(C=C4)OC(F)(F)F
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
6-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0004472","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000...
{"in":1,"wo":1,"ca":1}
null
InChI=1S/C20H19F3N2O3/c1-11(2)28-19(26)8-16(12-4-14(21)7-15(22)5-12)17(9-24)13-6-18(23)20(27-3)25-10-13/h4-7,10-11,16-17H,8H2,1-3H3/t16-,17+/m1/s1
BOFYTWNZSSVIGH-LQKAMQBPSA-N
COC1=NC=C(C=C1F)[C@H](C#N)[C@H](CC(=O)OC(C)C)C1=CC(F)=CC(F)=C1
C20H19F3N2O3
null
null
propan-2-yl (3S,4R)-4-cyano-3-(3,5-difluorophenyl)-4-(5-fluoro-6-methoxypyridin-3-yl)butanoate
null
null
null
InChI=1S/C25H24N4O4/c1-14-4-9-19-18(11-15(2)27-20(19)10-14)12-16-5-7-17(8-6-16)21(30)26-13-25(3)22(31)28-24(33)29-23(25)32/h4-11H,12-13H2,1-3H3,(H,26,30)(H2,28,29,31,32,33)
BOGCPFYCEICQER-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(CC1=CC=C(C=C1)C(=O)NCC1(C)C(=O)NC(=O)NC1=O)=CC(C)=N2
C25H24N4O4
null
null
4-[(2,7-dimethylquinolin-4-yl)methyl]-N-[(5-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]benzamide
null
null
null
InChI=1S/C23H26F4N2O3S/c1-3-20(16-6-4-15(2)5-7-16)33(31,32)28-18-9-10-19-17(14-18)8-11-21(30)29(19)13-12-23(26,27)22(24)25/h4-7,9-10,14,20,22,28H,3,8,11-13H2,1-2H3
BOGFQVRPIPOQPA-UHFFFAOYSA-N
CCC(C1=CC=C(C)C=C1)[S](=O)(=O)NC1=CC=C2N(CCC(F)(F)C(F)F)C(=O)CCC2=C1
C23H26F4N2O3S
null
null
1-(4-methylphenyl)-N-[2-oxo-1-(3,3,4,4-tetrafluorobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]propane-1-sulfonamide
null
null
null
InChI=1S/C8H9BrN2O/c9-5-1-2-6(10)7-8(5)12-4-3-11-7/h1-2,11H,3-4,10H2
BOGKPJSMRBTGGB-UHFFFAOYSA-N
NC1=C2NCCOC2=C(Br)C=C1
C8H9BrN2O
null
null
8-bromo-3,4-dihydro-2H-1,4-benzoxazin-5-amine
null
null
null
InChI=1S/C15H11N3S/c1-19-14-7-11(10-5-3-2-4-6-10)12(8-16)15(18)13(14)9-17/h2-7H,18H2,1H3
BOGMRCXMLHBPCG-UHFFFAOYSA-N
CSC1=C(C(=C(C(=C1)C2=CC=CC=C2)C#N)N)C#N
C15H11N3S
CSC1=C(C(=C(C(=C1)C2=CC=CC=C2)C#N)N)C#N
2-amino-4-methylsulfanyl-6-phenylbenzene-1,3-dicarbonitrile
3-amino-5-(methylsulfanyl)-[1,1'-biphenyl]-2,4-dicarbonitrile
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0003863","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001892","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"de":1,"ep":3,"us":9}
null
InChI=1S/C43H68N12O14/c1-22(2)18-28(51-36(62)26(12-8-16-47-43(45)46)50-37(63)27(14-15-33(59)60)49-32(58)20-48-35(61)23(3)44)38(64)52-29(19-25-10-6-5-7-11-25)39(65)54-34(24(4)57)41(67)55-17-9-13-31(55)40(66)53-30(21-56)42(68)69/h5-7,10-11,22-24,26-31,34,56-57H,8-9,12-21,44H2,1-4H3,(H,48,61)(H,49,58)(H,50,63)(H,51,62)(H,...
BOGONUGYDCSZFU-WLLNTYDVSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
C43H68N12O14
null
null
(4S)-4-{2-[(2S)-2-aminopropanamido]acetamido}-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C19H22N2O/c1-2-17(16-8-4-3-5-9-16)19(22)20-18-10-6-7-13-21(18)14-15-11-12-15/h3-10,13,15,17H,2,11-12,14H2,1H3
BOGOTMFMNIACHM-UHFFFAOYSA-N
CCC(C(=O)N=C1C=CC=CN1CC1CC1)C1=CC=CC=C1
C19H22N2O
null
null
N-[1-(cyclopropylmethyl)-1,2-dihydropyridin-2-ylidene]-2-phenylbutanamide
null
null
null
InChI=1S/C18H16Cl3N3O2S/c1-23-18(25)24(17(22-23)26-2)9-12-7-14(5-6-15(12)20)27-10-11-3-4-13(19)8-16(11)21/h3-8H,9-10H2,1-2H3
BOGPTAGPGFPMMG-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(SCC2=C(Cl)C=C(Cl)C=C2)=CC=C1Cl
C18H16Cl3N3O2S
null
null
4-[(2-chloro-5-{[(2,4-dichlorophenyl)methyl]sulfanyl}phenyl)methyl]-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C22H23BrFN7O2/c1-12(2)14-7-6-8-18(31-22(32)30(5)27-28-31)16(14)11-33-19-10-17(24)15(9-13(19)3)20-25-21(23)29(4)26-20/h6-10,12H,11H2,1-5H3
BOGQDMOHWRAGOD-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=NN(C)C(Br)=N2)C(F)=C1
C22H23BrFN7O2
null
null
1-(2-{[4-(5-bromo-1-methyl-1H-1,2,4-triazol-3-yl)-5-fluoro-2-methylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23FNO8P.H3N/c1-33(29,30)13-12-18(19(25)26)24-22(28)32-21(16-10-6-3-7-11-16)31-20(27)17(23)14-15-8-4-2-5-9-15;/h2-11,14,18,21H,12-13H2,1H3,(H,24,28)(H,25,26)(H,29,30);1H3/b17-14+;/t18-,21?;/m0./s1
BOGRHSIRNPHKAF-QTBMGWEXSA-N
N.C[P](O)(=O)CC[C@H](NC(=O)OC(OC(=O)C(\F)=C/C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
C22H26FN2O8P
null
null
(2S)-2-{[({[(2E)-2-fluoro-3-phenylprop-2-enoyl]oxy}(phenyl)methoxy)carbonyl]amino}-4-[hydroxy(methyl)phosphoryl]butanoic acid amine
null
null
null
InChI=1S/C14H6Cl2F5N5O/c15-10-11(16)25-26(24-10)8-3-1-2-7(14(19,20)21)9(8)27-13-22-4-6(5-23-13)12(17)18/h1-5,12H
BOGRIKBZSKMQKZ-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(C=CC=C2C(F)(F)F)N2N=C(Cl)C(Cl)=N2)N=C1
C14H6Cl2F5N5O
null
null
2-[2-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-6-(trifluoromethyl)phenoxy]-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C18H14F3NO3/c19-18(20,21)17(23)13(11-4-2-1-3-5-11)9-14(22-17)12-6-7-15-16(8-12)25-10-24-15/h1-8,13,23H,9-10H2/t13-,17-/m0/s1
BOGZTUCXIUBBCQ-INQHYVNLSA-N
O[C@]1(N=C(C[C@H]1C1=CC=CC=C1)C1=CC=C2OCOC2=C1)C(F)(F)F
C18H14F3NO3
OC1(N=C(CC1C1=CC=CC=C1)C1=CC=C2OCOC2=C1)C(F)(F)F
null
(2S,3S)-5-(2H-1,3-benzodioxol-5-yl)-3-phenyl-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-2-ol
null
null
null
InChI=1S/C17H17N3O5/c21-15-13(16(22)23)10-19-14(11-2-5-18-6-3-11)20(15)12-1-4-17(9-12)24-7-8-25-17/h2-3,5-6,10,12H,1,4,7-9H2,(H,22,23)
BOHAYNMTYMWDHG-UHFFFAOYSA-N
OC(=O)C1=CN=C(N(C2CCC3(C2)OCCO3)C1=O)C1=CC=NC=C1
C17H17N3O5
null
null
1-{1,4-dioxaspiro[4.4]nonan-7-yl}-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C35H34N2O6S/c1-44-30-20-8-24(9-21-30)34(39)36-25-10-14-27(15-11-25)43-29-18-16-28(17-19-29)42-26-12-6-23(7-13-26)22-33(38)37-32-5-3-2-4-31(32)35(40)41/h2-9,12-13,16-21,25,27H,10-11,14-15,22H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t25-,27+
BOHBZVCJATZQII-LDNJAJMQSA-N
CSC1=CC=C(C=C1)C(=O)N[C@H]1CC[C@H](CC1)OC1=CC=C(OC2=CC=C(CC(=O)NC3=C(C=CC=C3)C(O)=O)C=C2)C=C1
C35H34N2O6S
null
null
2-{2-[4-(4-{[(1s,4s)-4-[4-(methylsulfanyl)benzamido]cyclohexyl]oxy}phenoxy)phenyl]acetamido}benzoic acid
null
null
null
InChI=1S/C28H31NO5S/c1-29(35(32,33)22-12-5-4-6-13-22)21-11-9-10-20(18-21)25(19-16-17-19)26-27(30)23-14-7-2-3-8-15-24(23)34-28(26)31/h4-6,9-13,18-19,25,30H,2-3,7-8,14-17H2,1H3
BOHCZASDODBYDQ-UHFFFAOYSA-N
CN(C1=CC=CC(=C1)C(C1CC1)C1=C(O)C2=C(CCCCCC2)OC1=O)[S](=O)(=O)C1=CC=CC=C1
C28H31NO5S
CN(C1=CC=CC(=C1)C(C1CC1)C1=C(O)C2=C(CCCCCC2)OC1=O)S(=O)(=O)C1=CC=CC=C1
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methylbenzenesulfonamide
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-N-methylbenzenesulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000481","CHEMONTID:0001585","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000038","...
{"ca":1,"cn":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C23H25F4N3O4S2/c1-3-5-6-7-10-36(32)19-16(23(25,26)27)9-8-15(18(19)24)20(31)28-22-30-29-21(34-22)17-11-14(13-35-17)12-33-4-2/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,28,30,31)
BOHFYTWQNIWTRP-UHFFFAOYSA-N
CCCCCC[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CC(COCC)=CS2)=C1F)C(F)(F)F
C23H25F4N3O4S2
CCCCCCS(=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CC(COCC)=CS2)=C1F)C(F)(F)F
null
N-{5-[4-(ethoxymethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl}-2-fluoro-3-(hexane-1-sulfinyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2/i3D2
BOHGAOWOIJMTPZ-SMZGMGDZSA-N
[2H]C1([2H])OCC(CO)O1
C4H8O3
null
null
[(2,2-²H₂)-1,3-dioxolan-4-yl]methanol
null
null
null
InChI=1S/C22H22N8O7/c1-29(17(19(31)28-33)7-14-10-24-12-25-14)21(32)22(3-2-4-22)20-27-26-18(37-20)11-36-16-6-13(9-23)5-15(8-16)30(34)35/h5-6,8,10,12,17,33H,2-4,7,11H2,1H3,(H,24,25)(H,28,31)/t17-/m1/s1
BOHJRCGNBRPOBN-QGZVFWFLSA-N
CN([C@H](CC1=CN=CN1)C(=O)NO)C(=O)C1(CCC1)C1=NN=C(COC2=CC(=CC(=C2)C#N)[N](=O)=O)O1
C22H22N8O7
null
null
(2R)-2-[1-(1-{5-[(3-cyano-5-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl}cyclobutyl)-N-methylformamido]-N-hydroxy-3-(1H-imidazol-5-yl)propanamide
null
null
null
InChI=1S/C30H33N5O3S/c1-3-4-12-25-31-20(2)26(29(39)34-17-8-5-9-18-34)28(36)35(25)19-21-13-15-22(16-14-21)23-10-6-7-11-24(23)27-32-30(37)38-33-27/h6-7,10-11,13-16H,3-5,8-9,12,17-19H2,1-2H3,(H,32,33,37)
BOHKBGHUAHJYLP-UHFFFAOYSA-N
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NOC(=O)N4)C(=S)N5CCCCC5)C
C30H33N5O3S
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NOC(=O)N4)C(=S)N5CCCCC5)C
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbothioyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
2-butyl-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-5-(piperidine-1-carbothioyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H27F3N4O3/c1-28(18-20-6-3-2-4-7-20,27(38)39-17-16-35-15-5-8-25(35)37)24-13-14-33-26-23(19-34-36(24)26)21-9-11-22(12-10-21)29(30,31)32/h2-4,6-7,9-14,19H,5,8,15-18H2,1H3
BOHLLNAYGNUQBF-UHFFFAOYSA-N
CC(CC1=CC=CC=C1)(C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)C(=O)OCCN5CCCC5=O
C29H27F3N4O3
CC(CC1=CC=CC=C1)(C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)C(=O)OCCN5CCCC5=O
2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-{3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl}propanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002811","CHEMONTID:0004390","CHEMONTID:0000324","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0000075","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:000...
{"wo":1}
null
InChI=1S/C34H10F12N4S2/c35-31(36,37)15-1-13(2-16(5-15)32(38,39)40)25-9-23-19-7-22-20(8-21(19)27(49-11-47)29(23)51-25)24-10-26(52-30(24)28(22)50-12-48)14-3-17(33(41,42)43)6-18(4-14)34(44,45)46/h1-10H
BOHPLUAJVVDESZ-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1)C1=CC2=C(S1)C(=NC#N)C1=CC3=C(C=C21)C(=NC#N)C1=C3C=C(S1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C34H10F12N4S2
null
null
({6,15-bis[3,5-bis(trifluoromethyl)phenyl]-18-(cyanoimino)-7,16-dithiapentacyclo[10.6.0.0³,¹⁰.0⁴,⁸.0¹³,¹⁷]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-9-ylidene}amino)formonitrile
null
null
null
InChI=1S/C11H7F11N2O5S/c1-28-6(25)8(14,4-23-5(29-24-4)9(15,16)17)30(26,27)3-2-7(12,13)10(18,19)11(20,21)22/h2-3H2,1H3
BOHRYFINXWZZFS-UHFFFAOYSA-N
COC(=O)C(F)(C1=NOC(=N1)C(F)(F)F)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C11H7F11N2O5S
null
null
methyl 2-fluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetate
null
null
null
InChI=1S/C12H14O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6,9-10,13-14H,1-2H3
BOHSKYWPPZDHTA-UHFFFAOYSA-N
COC1=C(C(C2=CC=CC=C2C1O)O)OC
C12H14O4
COC1=C(C(C2=CC=CC=C2C1O)O)OC
2,3-dimethoxy-1,4-dihydronaphthalene-1,4-diol
2,3-dimethoxy-1,4-dihydronaphthalene-1,4-diol
null
{"us":1}
null
InChI=1S/C22H22BrFN6O3/c1-5-32-21-18(23)20(26-29(21)4)17-12(2)10-16(13(3)19(17)24)33-11-14-8-6-7-9-15(14)30-22(31)25-27-28-30/h6-10H,5,11H2,1-4H3,(H,25,28,31)
BOHVOMDUPLQFIC-UHFFFAOYSA-N
CCOC1=C(Br)C(=NN1C)C1=C(F)C(C)=C(OCC2=C(C=CC=C2)N2N=NNC2=O)C=C1C
C22H22BrFN6O3
null
null
1-(2-{[4-(4-bromo-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-3-fluoro-2,5-dimethylphenoxy]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H14IN3O/c14-9-6-15-17-11(18)5-10(16-13(9)17)12(7-1-2-7)8-3-4-8/h5-8,12,16H,1-4H2
BOHZRENWBZLWFY-UHFFFAOYSA-N
IC1=C2NC(=CC(=O)N2N=C1)C(C1CC1)C1CC1
C13H14IN3O
null
null
5-(dicyclopropylmethyl)-3-iodo-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C18H13ClF4N2O2/c19-15-6-2-5-14(25-15)11(7-17(26)27-9-16(21)22)12(8-24)10-3-1-4-13(20)18(10)23/h1-6,11-12,16H,7,9H2/t11-,12+/m0/s1
BOIBLULSGMSCCG-WEUYFXHZSA-N
FC(F)COC(=O)C[C@@H]([C@H](C#N)C1=C(F)C(F)=CC=C1)C1=CC=CC(Cl)=N1
C18H13ClF4N2O2
null
null
2,2-difluoroethyl (3S,4S)-3-(6-chloropyridin-2-yl)-4-cyano-4-(2,3-difluorophenyl)butanoate
null
null
null
InChI=1S/C11H10N2O8S.K/c14-8(15)5-12-9(16)10(17)13-22(20,21)7-3-1-6(2-4-7)11(18)19;/h1-4H,5H2,(H,12,16)(H,13,17)(H,14,15)(H,18,19);
BOIBLXVAQVNFMU-UHFFFAOYSA-N
[K].OC(=O)CNC(=O)C(=O)N[S](=O)(=O)C1=CC=C(C=C1)C(O)=O
C11H10KN2O8S
[K].OC(=O)CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)C(O)=O
null
4-({[(carboxymethyl)carbamoyl]formamido}sulfonyl)benzoic acid potassium
null
null
null
InChI=1S/C18H21N5O2.C2HF3O2/c1-18(2,3)15-12(19-10-20-15)9-14-17(25)21-13(16(24)22-14)8-11-6-5-7-23(11)4;3-2(4,5)1(6)7/h5-10H,1-4H3,(H,19,20)(H,21,25)(H,22,24);(H,6,7)/b13-8-,14-9-;
BOICAGZDPZLUME-NCBGKCHDSA-N
CC(C)(C)C1=C(N=CN1)/C=C\2/C(=O)N/C(=C\C3=CC=CN3C)/C(=O)N2.C(=O)(C(F)(F)F)O
C20H22F3N5O4
Cn1cccc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O.O=C(O)C(F)(F)F
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[(1-methyl-1H-pyrrol-2-yl)methylidene]piperazine-2,5-dione; trifluoroacetic acid
null
null
null
InChI=1S/C13H17NO/c1-4-11-12(14-13(2,3)15-11)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
BOIFRTBLIRNCOM-UHFFFAOYSA-N
CCC1OC(C)(C)N=C1C1=CC=CC=C1
C13H17NO
null
null
5-ethyl-2,2-dimethyl-4-phenyl-2,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C34H37N3O3/c1-23-19-31(39-5)29(28-16-18-37(32(23)28)33(38)40-34(2,3)4)22-36-17-15-27(25-9-7-6-8-10-25)20-30(36)26-13-11-24(21-35)12-14-26/h6-14,16,18-19,27,30H,15,17,20,22H2,1-5H3/t27-,30-/m0/s1
BOIGQUUOGSBGFB-SLHMGVEVSA-N
COC1=CC(C)=C2N(C=CC2=C1CN1CC[C@@H](C[C@H]1C1=CC=C(C=C1)C#N)C1=CC=CC=C1)C(=O)OC(C)(C)C
C34H37N3O3
null
null
tert-butyl 4-{[(2S,4S)-2-(4-cyanophenyl)-4-phenylpiperidin-1-yl]methyl}-5-methoxy-7-methyl-1H-indole-1-carboxylate
null
null
null
InChI=1S/C21H21N3OS/c1-4-25-14-17-12-19(26-3)7-8-20(17)21-9-10-24(23-21)18-6-5-15(2)16(11-18)13-22/h5-12H,4,14H2,1-3H3
BOIKXUCTCITMLH-UHFFFAOYSA-N
CCOCC1=C(C=CC(SC)=C1)C1=NN(C=C1)C1=CC(C#N)=C(C)C=C1
C21H21N3OS
CCOCC1=C(C=CC(SC)=C1)C1=NN(C=C1)C1=CC(C#N)=C(C)C=C1
null
5-{3-[2-(ethoxymethyl)-4-(methylsulfanyl)phenyl]-1H-pyrazol-1-yl}-2-methylbenzonitrile
null
null
null
InChI=1S/C51H34N2Si/c1-54(2)47-26-25-33(40-29-42-36-21-11-9-19-34(36)39(31-15-5-3-6-16-31)28-41(42)37-22-12-10-20-35(37)40)27-43(47)45-30-44-38-23-13-14-24-46(38)53-49(44)48(50(45)54)52-51(53)32-17-7-4-8-18-32/h3-30H,1-2H3
BOINVMRDODSOQL-UHFFFAOYSA-N
C[Si]1(C)C2=CC=C(C=C2C2=C1C1=C3N(C4=CC=CC=C4C3=C2)C(=N1)C1=CC=CC=C1)C1=CC2=C(C=C(C3=CC=CC=C3)C3=CC=CC=C23)C2=CC=CC=C12
C51H34N2Si
C[Si]1(C)C2=CC=C(C=C2C2=C1C1=C3N(C4=CC=CC=C4C3=C2)C(=N1)C1=CC=CC=C1)C1=CC2=C(C=C(C3=CC=CC=C3)C3=CC=CC=C23)C2=CC=CC=C12
null
3,3-dimethyl-20-phenyl-7-(12-phenylchrysen-6-yl)-19,21-diaza-3-silahexacyclo[10.9.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸.0¹⁹,²²]docosa-1(22),2(10),4,6,8,11,13,15,17,20-decaene
null
null
null
InChI=1S/C23H16F12N2O2/c24-14-7-12(6-13(8-14)21(27,28)29)16(22(30,31)32)4-2-11-1-3-15(17(5-11)23(33,34)35)20(39)37-10-19(38)36-9-18(25)26/h1-8,16,18H,9-10H2,(H,36,38)(H,37,39)/b4-2+
BOIOAFFONNVFCW-DUXPYHPUSA-N
FC(F)CNC(=O)CNC(=O)C1=C(C=C(\C=C\C(C2=CC(=CC(F)=C2)C(F)(F)F)C(F)(F)F)C=C1)C(F)(F)F
C23H16F12N2O2
null
null
N-(2,2-difluoroethyl)-2-({4-[(1E)-4,4,4-trifluoro-3-[3-fluoro-5-(trifluoromethyl)phenyl]but-1-en-1-yl]-2-(trifluoromethyl)phenyl}formamido)acetamide
null
null
null
InChI=1S/C38H62N10O16S/c1-17(2)10-21(32(57)41-14-28(51)42-22(11-18(3)4)34(59)47-25(16-65)38(63)64)45-36(61)26-6-5-9-48(26)37(62)24(15-49)46-33(58)20(7-8-29(52)53)43-35(60)23(13-30(54)55)44-31(56)19(39)12-27(40)50/h17-26,49,65H,5-16,39H2,1-4H3,(H2,40,50)(H,41,57)(H,42,51)(H,43,60)(H,44,56)(H,45,61)(H,46,58)(H,47,59)(H,5...
BOIQSKQAGQVKAE-CAQMSIDYSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CS)C(O)=O
C38H62N10O16S
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C48H80N14O15/c1-26(2)22-33(44(73)57-29(14-7-9-19-49)40(69)60-34(24-38(67)68)45(74)61-35(47(76)77)23-28-12-5-4-6-13-28)59-41(70)30(15-8-10-20-50)58-46(75)39(27(3)63)62-43(72)31(16-11-21-54-48(52)53)56-42(71)32(17-18-37(65)66)55-36(64)25-51/h4-6,12-13,26-27,29-35,39,63H,7-11,14-25,49-51H2,1-3H3,(H,55,64)(H,56,71...
BOITWANMLALJAY-RUJOFPNQSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C48H80N14O15
null
null
(4S)-4-{[(1S)-1-{[(1S,2R)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-(2-aminoacetamido)butanoic acid
null
null
null
InChI=1S/C18H19Cl2N3O4/c1-18(20,16(25)26)9-12-11(19)7-8-13(21-12)23-15(24)14(22(2)17(23)27)10-5-3-4-6-10/h7-8H,3-6,9H2,1-2H3,(H,25,26)
BOITXOYZYVVFHL-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C1=C1CCCC1)C1=CC=C(Cl)C(CC(C)(Cl)C(O)=O)=N1
C18H19Cl2N3O4
null
null
2-chloro-3-[3-chloro-6-(4-cyclopentylidene-3-methyl-2,5-dioxoimidazolidin-1-yl)pyridin-2-yl]-2-methylpropanoic acid
null
null
null
InChI=1S/C20H23N3O3.ClH/c1-15-4-6-16(7-5-15)18-13-17(26-21-18)14-22-8-10-23(11-9-22)20(24)19-3-2-12-25-19;/h2-7,12,17H,8-11,13-14H2,1H3;1H
BOIWWVNUESEYCP-UHFFFAOYSA-N
Cl.CC1=CC=C(C=C1)C1=NOC(CN2CCN(CC2)C(=O)C2=CC=CO2)C1
C20H24ClN3O3
null
null
1-(furan-2-carbonyl)-4-{[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazine hydrochloride
null
null
null
InChI=1S/C23H25NO2/c1-23(2,3)19-11-12-21(26-4)20(15-19)24-22(25)14-16-9-10-17-7-5-6-8-18(17)13-16/h5-13,15H,14H2,1-4H3,(H,24,25)
BOIYFSGWSOGFMY-UHFFFAOYSA-N
COC1=C(NC(=O)CC2=CC3=C(C=CC=C3)C=C2)C=C(C=C1)C(C)(C)C
C23H25NO2
CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)CC2=CC3=CC=CC=C3C=C2
N-(5-tert-butyl-2-methoxyphenyl)-2-naphthalen-2-ylacetamide
N-(5-tert-butyl-2-methoxyphenyl)-2-(naphthalen-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0003999","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[...
{"ca":1,"cn":1,"ep":3,"jp":1,"us":4,"wo":8}
null
InChI=1S/C46H39NO2S/c1-45(2)34-24-25-46(45,3)37(28-34)49-44(48)33-26-35-38(29-16-8-4-9-17-29)41(31-20-12-6-13-21-31)47-43-40(35)36(27-33)39(30-18-10-5-11-19-30)42(50-43)32-22-14-7-15-23-32/h4-23,26-27,34,37H,24-25,28H2,1-3H3/t34-,37+,46+/m0/s1
BOJFTACMSAXCTL-RUNUOJTLSA-N
[H][C@]12CC[C@](C)([C@@H](C1)OC(=O)C1=CC3=C4C(SC(C5=CC=CC=C5)=C3C3=CC=CC=C3)=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)C4=C1)C2(C)C
C46H39NO2S
[H]C12CCC(C)(C(C1)OC(=O)C1=CC3=C4C(SC(C5=CC=CC=C5)=C3C3=CC=CC=C3)=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)C4=C1)C2(C)C
null
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3,4,10,11-tetraphenyl-2-thia-12-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,8,10-hexaene-7-carboxylate
null
null
null
InChI=1S/C24H34O4/c1-23(2)13-9-17(10-14-23)27-21(25)19-7-5-6-8-20(19)22(26)28-18-11-15-24(3,4)16-12-18/h5-8,17-18H,9-16H2,1-4H3
BOJHYVGAWPMNAL-UHFFFAOYSA-N
CC1(C)CCC(CC1)OC(=O)C1=C(C=CC=C1)C(=O)OC1CCC(C)(C)CC1
C24H34O4
CC1(C)CCC(CC1)OC(=O)C1=C(C=CC=C1)C(=O)OC1CCC(C)(C)CC1
bis(4,4-dimethylcyclohexyl) benzene-1,2-dicarboxylate
1,2-bis(4,4-dimethylcyclohexyl) benzene-1,2-dicarboxylate
null
null
null
InChI=1S/C15H13N7O3S/c1-9-4-3-5-12(22-15(24)21(2)19-20-22)10(9)8-25-14(23)18-11-7-17-26-13(11)6-16/h3-5,7H,8H2,1-2H3,(H,18,23)
BOJIGYCKCCKRLK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(=O)NC2=C(SN=C2)C#N)C(C)=CC=C1
C15H13N7O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-(5-cyano-1,2-thiazol-4-yl)carbamate
null
null
null
InChI=1S/C22H23BrFN5O2/c1-3-21(30)31-10-8-14(2)26-20-12-15(11-19(24)29-20)18-7-9-25-22(28-18)27-17-6-4-5-16(23)13-17/h4-7,9,11-14H,3,8,10H2,1-2H3,(H,26,29)(H,25,27,28)
BOJJCGJBPDUMLD-UHFFFAOYSA-N
CCC(=O)OCCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(Br)=CC=C2)=NC=C1
C22H23BrFN5O2
null
null
3-[(4-{2-[(3-bromophenyl)amino]pyrimidin-4-yl}-6-fluoropyridin-2-yl)amino]butyl propanoate
null
null
null
InChI=1S/C18H17FN4O3/c1-23(2)9-14(24)21-11-5-3-4-10(8-11)18-22-16-13(26-18)7-6-12(19)15(16)17(20)25/h3-8H,9H2,1-2H3,(H2,20,25)(H,21,24)
BOJOHBRSSNUELT-UHFFFAOYSA-N
CN(C)CC(=O)NC1=CC=CC(=C1)C1=NC2=C(C(N)=O)C(F)=CC=C2O1
C18H17FN4O3
null
null
2-{3-[2-(dimethylamino)acetamido]phenyl}-5-fluoro-1,3-benzoxazole-4-carboxamide
null
null
null
InChI=1S/C30H42N2O4/c1-9-21-29(23-17-13-11-14-18-23,35-25(33)27(3,4)5)31-32-30(22-10-2,24-19-15-12-16-20-24)36-26(34)28(6,7)8/h11-20H,9-10,21-22H2,1-8H3
BOJQCLZLMTWDPN-UHFFFAOYSA-N
CCCC(OC(=O)C(C)(C)C)(N=NC(CCC)(OC(=O)C(C)(C)C)C1=CC=CC=C1)C1=CC=CC=C1
C30H42N2O4
null
null
1-(2-{1-[(2,2-dimethylpropanoyl)oxy]-1-phenylbutyl}diazen-1-yl)-1-phenylbutyl 2,2-dimethylpropanoate
null
null
null