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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/C32H38ClN5O5/c1-19-24(16-35-29-27(19)25(33)18-37(29)31(40)43-32(2,3)4)20-13-26-28(34-15-20)38(21-9-7-6-8-10-21)30(39)36(26)17-23-14-22(41-5)11-12-42-23/h9,13,15-16,18,22-23H,6-8,10-12,14,17H2,1-5H3/t22-,23+/m0/s1
BRCPBNIZSGXEKP-XZOQPEGZSA-N
CO[C@H]1CCO[C@@H](CN2C(=O)N(C3=NC=C(C=C23)C2=CN=C3N(C=C(Cl)C3=C2C)C(=O)OC(C)(C)C)C2=CCCCC2)C1
C32H38ClN5O5
COC1CCOC(CN2C(=O)N(C3=NC=C(C=C23)C2=CN=C3N(C=C(Cl)C3=C2C)C(=O)OC(C)(C)C)C2=CCCCC2)C1
tert-butyl 3-chloro-5-[3-(cyclohexen-1-yl)-1-[[(2R,4S)-4-methoxyoxan-2-yl]methyl]-2-oxoimidazo[4,5-b]pyridin-6-yl]-4-methylpyrrolo[2,3-b]pyridine-1-carboxylate
tert-butyl 3-chloro-5-[3-(cyclohex-1-en-1-yl)-1-{[(2R,4S)-4-methoxyoxan-2-yl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-6-yl]-4-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
{"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000328","CHEMONTID:0002554","CHEMONTID:0004152","CHEMONTID:0002257","CHEMONTID:0002012","CHEMONTID:0001030","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004150","CHEMONTID:000394...
{"ep":2,"us":4}
null
InChI=1S/C27H24N6O2S2/c1-17-6-3-9-23(33-27(34)32(2)30-31-33)21(17)16-36-26(35-19-7-5-13-28-15-19)29-22-8-4-10-24-20(22)14-25(37-24)18-11-12-18/h3-10,13-15,18H,11-12,16H2,1-2H3
BRCUWMCPPAFMAJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC2=CN=CC=C2)=NC2=C3C=C(SC3=CC=C2)C2CC2)C(C)=CC=C1
C27H24N6O2S2
null
null
1-{2-[({[(2-cyclopropyl-1-benzothiophen-4-yl)imino](pyridin-3-yloxy)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H19FN4O2S/c1-11-10-24(22,23)15(19-18-11)16(2,3)21-8-7-14(20-21)12-5-4-6-13(17)9-12/h4-9,11,18H,10H2,1-3H3
BRCUYZFPEGDRGI-UHFFFAOYSA-N
CC1C[S](=O)(=O)C(=NN1)C(C)(C)N1C=CC(=N1)C1=CC(F)=CC=C1
C16H19FN4O2S
null
null
2-{2-[3-(3-fluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-methyl-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C21H10ClF3IN5O2/c22-12-6-7-27-14(8-12)11-4-5-16-29-19(18(26)30(16)9-11)31-10-28-17-13(20(31)32)2-1-3-15(17)33-21(23,24)25/h1-10H
BRDADWUAJNBPHT-UHFFFAOYSA-N
FC(F)(F)OC1=C2N=CN(C3=C(I)N4C=C(C=CC4=N3)C3=CC(Cl)=CC=N3)C(=O)C2=CC=C1
C21H10ClF3IN5O2
null
null
3-[6-(4-chloropyridin-2-yl)-3-iodoimidazo[1,2-a]pyridin-2-yl]-8-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C21H18F3N5O3S/c1-12-5-4-6-17(29-20(30)28(3)26-27-29)15(12)11-31-13(2)25-16-7-8-18(32-21(22,23)24)19-14(16)9-10-33-19/h4-10H,11H2,1-3H3
BRDCXXDULGFBNK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(C)=NC2=C3C=CSC3=C(OC(F)(F)F)C=C2)C(C)=CC=C1
C21H18F3N5O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[7-(trifluoromethoxy)-1-benzothiophen-4-yl]ethanimidate
null
null
null
InChI=1S/C20H13ClF4N2O2/c21-18-6-5-14(22)9-16(18)15(7-8-29-19(28)20(23,24)25)17(11-27)13-3-1-12(10-26)2-4-13/h1-6,9,15,17H,7-8H2/t15-,17+/m1/s1
BRDDGQIUFBIMJX-XELGSYHNSA-N
FC1=CC([C@@H](CCOC(=O)C(F)(F)F)[C@@H](C#N)C2=CC=C(C=C2)C#N)=C(Cl)C=C1
C20H13ClF4N2O2
null
null
(3S,4R)-3-(2-chloro-5-fluorophenyl)-4-cyano-4-(4-cyanophenyl)butyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C32H27NO/c1-32(2)29-19-10-4-3-9-18(19)17-24(31-33-25-15-5-6-16-26(25)34-31)28(29)27-22-13-7-11-20(22)21-12-8-14-23(21)30(27)32/h3-6,9-10,15-17H,7-8,11-14H2,1-2H3
BRDDLZSYTALJAJ-UHFFFAOYSA-N
CC1(C)C2=C3CCCC3=C3CCCC3=C2C2=C(C=C3C=CC=CC3=C12)C1=NC2=CC=CC=C2O1
C32H27NO
null
null
2-{12,12-dimethylhexacyclo[11.10.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁸.0¹⁹,²³]tricosa-1(23),2,4,6,8,10,13,18-octaen-3-yl}-1,3-benzoxazole
null
null
null
InChI=1S/C16H18FN3O3/c1-22-16(21)11-8-13(18)14(9-12(11)17)20-5-4-19-15(20)10-2-6-23-7-3-10/h4-5,8-10H,2-3,6-7,18H2,1H3
BRDGFHKWMZQLDK-UHFFFAOYSA-N
COC(=O)C1=CC(N)=C(C=C1F)N1C=CN=C1C1CCOCC1
C16H18FN3O3
COC(=O)C1=CC(=C(C=C1F)N2C=CN=C2C3CCOCC3)N
methyl 5-amino-2-fluoro-4-[2-(oxan-4-yl)imidazol-1-yl]benzoate
methyl 5-amino-2-fluoro-4-[2-(oxan-4-yl)-1H-imidazol-1-yl]benzoate
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000281","CHEMONTID:0001350","CHEMONTID:0000284","CHEMONTID:0001227","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0002012","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0003416","CHEMONTID:0004...
{"wo":1,"us":2}
null
InChI=1S/2C13H13N4OS.Fe/c2*1-10(11-5-2-3-6-11)15-17-13(19)16-14-9-12-7-4-8-18-12;/h2*2-9H,1H3,(H2,16,17,19);/q2*-1;+2
BRDHINLGMCRKTL-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[CH]1[CH]2=[CH]3[C-]4%10C(=NNC(=S)NN=CC1=CC=CO1)C.N(=C([C-]51[CH]6=[CH]7[CH]8=[CH]91)C)NC(=S)NN=CC1=CC=CO1 |c:1,5,21,30,34,47,t:19,45,(3.42,7.35,;4.69,11.37,;2.21,11.37,;.08,12.6,;3.42,14.77,;6.82,12.6,;8.04,13.31,;9.26,12.6,;10.48,13.31,;11.7,12.6,;12.91,13.31,;11.7,11.2,;13.03,10.42,;13.03,9.02...
C26H26FeN8O2S2
[Fe++]123456789[CH]%10=[CH]1[CH]2=[CH]3[C-]4%10C(=NNC(=S)NN=CC1=CC=CO1)C.N(=C([C-]51[CH]6=[CH]7[CH]8=[CH]91)C)NC(=S)NN=CC1=CC=CO1
null
6,6'-bis(1-{[({[(furan-2-yl)methylidene]amino}carbamothioyl)amino]imino}ethyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C13H9N3O2/c14-8-10-3-1-2-4-11(10)9-5-6-12(15)13(7-9)16(17)18/h1-7H,15H2
BRDIWHRHCOJAGD-UHFFFAOYSA-N
C1=CC=C(C(=C1)C#N)C2=CC(=C(C=C2)N)[N+](=O)[O-]
C13H9N3O2
C1=CC=C(C(=C1)C#N)C2=CC(=C(C=C2)N)[N+](=O)[O-]
2-(4-amino-3-nitrophenyl)benzonitrile
4'-amino-3'-nitro-[1,1'-biphenyl]-2-carbonitrile
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0002450","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001892","intermediateNodes":[...
{"cn":1,"de":1,"ep":1,"tw":1}
null
InChI=1S/C20H28N2O4S/c1-13(2)10-11-20(4)12-16(15-8-6-14(3)7-9-15)17(18(23)21-20)19(24)22-27(5,25)26/h6-9,13H,10-12H2,1-5H3,(H,21,23)(H,22,24)/t20-/m1/s1
BRDOTSZAPWKSOP-HXUWFJFHSA-N
CC(C)CC[C@]1(C)CC(C2=CC=C(C)C=C2)=C(C(=O)N[S](C)(=O)=O)C(=O)N1
C20H28N2O4S
Cc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)N[C@](C)(CCC(C)C)C2)cc1
(2R)-2-methyl-2-(3-methylbutyl)-4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide
(6R)-N-methanesulfonyl-6-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamide
null
{"us":1}
null
InChI=1S/C20H20N2O/c1-20(2,3)13-12-15-8-10-16(11-9-15)19(23)22-18-7-5-4-6-17(18)14-21/h4-13H,1-3H3,(H,22,23)/b13-12+
BRDUPUHLJHGBID-OUKQBFOZSA-N
CC(C)(C)/C=C/C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C#N
C20H20N2O
CC(C)(C)C=CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C#N
N-(2-cyanophenyl)-4-[(E)-3,3-dimethylbut-1-enyl]benzamide
N-(2-cyanophenyl)-4-[(1E)-3,3-dimethylbut-1-en-1-yl]benzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzanilide","Benzamide","Benzoic acid or derivatives","B...
{"us":2}
null
InChI=1S/C23H23F3O2S/c1-11-9-13(17-14(24)7-8-15(25)19(17)26)10-12(2)16(11)18-20(27)22(3,4)29-23(5,6)21(18)28/h7-10,27H,1-6H3
BRDVDIAFBZBDDM-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(O)C(C)(C)SC(C)(C)C1=O)C1=C(F)C(F)=CC=C1F
C23H23F3O2S
null
null
5-hydroxy-2,2,6,6-tetramethyl-4-{2',3',6'-trifluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C21H11F6N3/c22-15-5-4-12(10-13(15)20-16(23)2-1-3-17(20)24)18-7-9-30(29-18)19-6-8-28-11-14(19)21(25,26)27/h1-11H
BRDWGMQATPLJPV-UHFFFAOYSA-N
FC1=CC=C(C=C1C1=C(F)C=CC=C1F)C1=NN(C=C1)C1=CC=NC=C1C(F)(F)F
C21H11F6N3
null
null
4-(3-{2',6,6'-trifluoro-[1,1'-biphenyl]-3-yl}-1H-pyrazol-1-yl)-3-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C47H64O7/c1-29(2)26-35(53-42(48)31-12-16-33(50-9)17-13-31)27-30(3)36-22-23-47(8)41-39(52-11)28-38-37(45(41,6)24-25-46(36,47)7)20-21-40(44(38,4)5)54-43(49)32-14-18-34(51-10)19-15-32/h12-19,26,28,30,35-37,39-41H,20-25,27H2,1-11H3/t30-,35+,36-,37-,39+,40+,41-,45+,46-,47+/m1/s1
BRDXQCIICDEATJ-QFIBOFTBSA-N
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](OC(=O)C5=CC=C(OC)C=C5)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)C[C@@H](OC(=O)C1=CC=C(OC)C=C1)C=C(C)C
C47H64O7
COc1ccc(C(=O)O[C@H]2CC[C@@H]3C(=C[C@H](OC)[C@@H]4[C@@]3(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c5ccc(OC)cc5)CC[C@@]43C)C2(C)C)cc1
[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(2R,4R)-4-(4-methoxybenzoyl)oxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
(1R,3aS,3bR,4S,7S,9aS,9bS,11aR)-4-methoxy-1-[(2R,4R)-4-(4-methoxybenzoyloxy)-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 4-methoxybenzoate
{"alternativeParents":["CHEMONTID:0001553","CHEMONTID:0004192","CHEMONTID:0002979","CHEMONTID:0002346","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:000415...
null
KARAVOATE N
InChI=1S/C27H34NO5.HI/c1-28(2,3)12-11-19-15-25-26(33-17-32-25)16-23(19)20-13-18-7-10-24(30-5)27(31-6)22(18)9-8-21(14-20)29-4;/h7-10,14-16,21H,11-13,17H2,1-6H3;1H/q+1;/p-1/b9-8-,20-14+;
BRDXTLHXNAMGLB-RNDNKWCDSA-M
[I-].COC1\C=C/C2=C(OC)C(OC)=CC=C2C\C(=C/1)C1=C(CC[N+](C)(C)C)C=C2OCOC2=C1
C27H34INO5
null
null
trimethyl[2-(6-{1,2,8-trimethoxy-5,8-dihydrobenzo[8]annulen-6-yl}-2H-1,3-benzodioxol-5-yl)ethyl]azanium iodide
null
null
null
InChI=1S/C10H19NO4S/c1-14-9(15-2)10(7-16(12,13)8-10)11-5-3-4-6-11/h9H,3-8H2,1-2H3
BRDYXJQSLDWMJX-UHFFFAOYSA-N
COC(C1(CS(=O)(=O)C1)N2CCCC2)OC
C10H19NO4S
COC(C1(CS(=O)(=O)C1)N2CCCC2)OC
3-(dimethoxymethyl)-3-pyrrolidin-1-ylthietane 1,1-dioxide
3-(dimethoxymethyl)-3-(pyrrolidin-1-yl)-1λ⁶-thietane-1,1-dione
null
null
null
InChI=1S/C21H10Cl3FN2O2S/c1-2-7-27-20-19(30-9-26-20)18(28)16(21(27)29)15-14(25)6-5-12(17(15)24)11-4-3-10(22)8-13(11)23/h1,3-6,8-9,28H,7H2
BREAQQWUXLFQHW-UHFFFAOYSA-N
OC1=C(C(=O)N(CC#C)C2=C1SC=N2)C1=C(Cl)C(=CC=C1F)C1=C(Cl)C=C(Cl)C=C1
C21H10Cl3FN2O2S
null
null
7-hydroxy-4-(prop-2-yn-1-yl)-6-{2,2',4'-trichloro-4-fluoro-[1,1'-biphenyl]-3-yl}-4H,5H-[1,3]thiazolo[4,5-b]pyridin-5-one
null
null
null
InChI=1S/C35H32FN5O6S/c1-47-35(44)38-26-13-11-24(12-14-26)25-19-32(39-33(42)20-25)31(40-34(43)29-15-10-23(21-37)17-30(29)36)18-22-6-5-7-27(16-22)41-48(45,46)28-8-3-2-4-9-28/h2-17,19-20,31,41H,18,21,37H2,1H3,(H,38,44)(H,39,42)(H,40,43)
BREAXVDRHSGXRM-UHFFFAOYSA-N
COC(=O)NC1=CC=C(C=C1)C1=CC(=O)NC(=C1)C(CC1=CC(N[S](=O)(=O)C2=CC=CC=C2)=CC=C1)NC(=O)C1=C(F)C=C(CN)C=C1
C35H32FN5O6S
COC(=O)NC1=CC=C(C=C1)C1=CC(=O)NC(=C1)C(CC1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1)NC(=O)C1=C(F)C=C(CN)C=C1
null
methyl N-{4-[6-(1-{[4-(aminomethyl)-2-fluorophenyl]formamido}-2-(3-benzenesulfonamidophenyl)ethyl)-2-oxo-1,2-dihydropyridin-4-yl]phenyl}carbamate
null
null
null
InChI=1S/C34H38BrFN6O3/c1-4-21-7-9-22(10-8-21)33-32(34-37-39-40-38-34)26(23-11-14-29-30(17-23)45-16-15-44-29)19-41(33)20-31(43)42(24(5-2)6-3)25-12-13-28(36)27(35)18-25/h7-14,17-18,24,26,32-33H,4-6,15-16,19-20H2,1-3H3,(H,37,38,39,40)/t26-,32-,33+/m1/s1
BREBQMYYBQLWNL-DJBQJLJGSA-N
CCC(CC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C1=NN=NN1)C1=CC=C2OCCOC2=C1)C1=CC(Br)=C(F)C=C1
C34H38BrFN6O3
null
null
N-(3-bromo-4-fluorophenyl)-2-[(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(pentan-3-yl)acetamide
null
null
null
InChI=1S/C115H145N27O32/c1-61(117)98(158)131-79(15-7-8-42-116)103(163)139-89(54-97(156)157)111(171)142-92(60-144)112(172)137-86(50-67-26-38-74(149)39-27-67)108(168)136-84(48-65-22-34-72(147)35-23-65)106(166)133-81(46-63-18-30-70(145)31-19-63)99(159)125-58-95(153)130-91(59-143)101(161)127-56-93(151)128-78(16-9-43-122-11...
BRECHYMMGQDLMA-DSEJCNEXSA-N
C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(...
C115H145N27O32
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hyd...
null
null
null
InChI=1S/C47H74N12O18/c1-23(2)19-30(43(72)54-28(13-15-34(50)62)41(70)57-32(21-35(51)63)45(74)59-38(24(3)61)47(76)77)55-40(69)27(11-7-8-18-48)53-46(75)33(22-60)58-44(73)31(20-25-9-5-4-6-10-25)56-42(71)29(14-17-37(66)67)52-39(68)26(49)12-16-36(64)65/h4-6,9-10,23-24,26-33,38,60-61H,7-8,11-22,48-49H2,1-3H3,(H2,50,62)(H2,51...
BRECTOJSFZVXON-YNTQWFMSSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C47H74N12O18
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-4-[(2S)-2-amino-4-carboxybutanamido]butanoic acid
null
null
null
InChI=1S/C40H40O8/c1-28-22-33(41)35(40(42)47-28)37-39(46-26-32-20-12-5-13-21-32)38(45-25-31-18-10-4-11-19-31)36(44-24-30-16-8-3-9-17-30)34(48-37)27-43-23-29-14-6-2-7-15-29/h2-22,34,36-39,41H,23-27H2,1H3/t34-,36+,37+,38+,39+/m1/s1
BREDCVSYAYZDBW-DOWKINRCSA-N
CC1=CC(O)=C([C@@H]2O[C@H](COCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)C(=O)O1
C40H40O8
CC1=CC(O)=C(C2OC(COCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C2OCC2=CC=CC=C2)C(=O)O1
4-hydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyran-2-one
4-hydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]-2H-pyran-2-one
null
null
null
InChI=1S/C20H21N5O3S/c1-3-27-18-6-4-5-17(25-20(26)24(2)22-23-25)16(18)12-28-15-9-7-14(8-10-15)19-11-21-13-29-19/h4-11,19H,3,12-13H2,1-2H3
BREFTIANWQAFKV-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)C1SCN=C1
C20H21N5O3S
null
null
1-(2-{[4-(2,5-dihydro-1,3-thiazol-5-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H23ClN2O3.C9H10ClN5O2/c1-11(2)15(20-17(22)23-10-13(4)18)9-19-16(21)14-7-5-12(3)6-8-14;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)(H,20,22);1-2,5H,3-4,6H2,(H,11,13)/t15-;/m1./s1
BRELUZBIKXJWJU-XFULWGLBSA-N
ClC1=NC=C(CN2CCN\C2=N/[N](=O)=O)C=C1.CC(C)[C@@H](CNC(=O)C1=CC=C(C)C=C1)NC(=O)OCC(Cl)=C
C26H33Cl2N7O5
null
null
2-chloro-5-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine; 2-chloroprop-2-en-1-yl N-[(2S)-3-methyl-1-[(4-methylphenyl)formamido]butan-2-yl]carbamate
null
null
null
InChI=1S/C19H18ClFN2O2/c1-2-12-24-15-8-6-14(7-9-15)23-11-10-19(22-23)25-13-16-17(20)4-3-5-18(16)21/h3-11H,2,12-13H2,1H3
BREOHIDADKMBSR-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)N1C=CC(OCC2=C(Cl)C=CC=C2F)=N1
C19H18ClFN2O2
null
null
3-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-propoxyphenyl)-1H-pyrazole
null
null
null
InChI=1S/2C11H12N2O.3Cl.Fe/c2*1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;;;;/h2*3-8H,1-2H3;;;;/q;;3*-1;+3
BREQDUNFXIMZJY-UHFFFAOYSA-N
CN1N(C(C=C1C)=[O][Fe+3]([Cl-])([Cl-])([Cl-])[O]=C1C=C(C)N(C)N1C1=CC=CC=C1)C1=CC=CC=C1 |c:4,24,26,31,33,t:15,22,29,(5.38,13.68,;5.38,12.21,;4.01,11.27,;4.53,9.74,;6.12,9.74,;6.66,11.28,;8.01,11.69,;3.3,9.03,;3.3,6.2,;5.75,7.61,;.84,4.78,;.84,7.61,;5.75,4.78,;6.98,5.48,;7.5,7,;9.13,7,;9.97,8.15,;9.6,5.48,;10.95,5.05,;8.2...
C22H24Cl3FeN4O2
null
null
null
null
null
null
InChI=1S/C23H28N8O3S/c1-5-33-22(20-24-13-12-19(25-20)35-6-2)27-26-21(16-10-11-16)34-14-17-15(3)8-7-9-18(17)31-23(32)30(4)28-29-31/h7-9,12-13,16H,5-6,10-11,14H2,1-4H3
BRERPFHXHNFMIC-UHFFFAOYSA-N
CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=NC=CC(SCC)=N1
C23H28N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{ethoxy[4-(ethylsulfanyl)pyrimidin-2-yl]methylidene}cyclopropanecarbohydrazonate
null
null
null
InChI=1S/C15H8F3N3S/c16-15(17,18)10-3-1-2-4-11(10)20-14-21-12-7-9(8-19)5-6-13(12)22-14/h1-7H,(H,20,21)
BREULCWNKPUOMT-UHFFFAOYSA-N
FC(F)(F)C1=C(NC2=NC3=CC(=CC=C3S2)C#N)C=CC=C1
C15H8F3N3S
null
null
2-{[2-(trifluoromethyl)phenyl]amino}-1,3-benzothiazole-5-carbonitrile
null
null
null
InChI=1S/C18H17N5O3/c1-2-25-18(24)22-9-14-15(17-20-16(21-26-17)11-7-8-11)19-10-23(14)13-6-4-3-5-12(13)22/h3-6,10-11H,2,7-9H2,1H3
BREVMZAICDWRJY-UHFFFAOYSA-N
CCOC(=O)N1CC2=C(N=CN2C3=CC=CC=C31)C4=NC(=NO4)C5CC5
C18H17N5O3
CCOC(=O)N1CC2=C(N=CN2C3=CC=CC=C31)C4=NC(=NO4)C5CC5
ethyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a]quinoxaline-5-carboxylate
ethyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4H,5H-imidazo[1,5-a]quinoxaline-5-carboxylate
null
{"ep":1,"jp":1,"us":3,"wo":1}
null
InChI=1S/C23H20ClIN4O4/c1-28-23(30)29(27-26-28)18-4-3-5-19(31-2)16(18)12-32-20-9-8-14(10-15(20)13-6-7-13)22-17(24)11-21(25)33-22/h3-5,8-11,13H,6-7,12H2,1-2H3
BREWKHUDDGKXOD-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(Cl)C=C(I)O1)C1CC1
C23H20ClIN4O4
null
null
1-(2-{[4-(3-chloro-5-iodofuran-2-yl)-2-cyclopropylphenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H23N7/c1-4-14-24(15-5-1)33-39-34(25-16-6-2-7-17-25)41-37(40-33)44-30-23-13-11-21-28(30)32-36(44)42-35-31(38-32)27-20-10-12-22-29(27)43(35)26-18-8-3-9-19-26/h1-23H
BREXFQAVVJLQLM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=CC=CC=C4C5=NC6=C(N=C53)N(C7=CC=CC=C76)C8=CC=CC=C8)C9=CC=CC=C9
C37H23N7
C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=CC=CC=C4C5=NC6=C(N=C53)N(C7=CC=CC=C76)C8=CC=CC=C8)C9=CC=CC=C9
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-2,10,12,14-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-2,10,12,14-tetraazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
null
null
null
InChI=1S/C20H23N5O4S/c1-12-9-13(2)22-19(21-12)25-30(28,29)15-7-5-14(6-8-15)23-24-18-16(26)10-20(3,4)11-17(18)27/h5-9,23H,10-11H2,1-4H3,(H,21,22,25)
BREZAQZRPGFTCW-UHFFFAOYSA-N
CC1=CC(C)=NC(N[S](=O)(=O)C2=CC=C(NN=C3C(=O)CC(C)(C)CC3=O)C=C2)=N1
C20H23N5O4S
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C(=O)CC(CC3=O)(C)C)C
4-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)hydrazinyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
4-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)hydrazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000113","CHEMONTID:0000075","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0003487","CHEMONTID:0000116","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[...
null
null
InChI=1S/C34H32ClF2N11O4/c1-4-25-28(45-9-11-46(12-10-45)32(51)27-29(50)18(2)38-17-39-27)33(52)48-34(41-31(43-48)20-6-7-23-21(13-20)15-44(3)42-23)47(25)16-26(49)40-24-8-5-19(30(36)37)14-22(24)35/h5-8,13-15,17,30,50H,4,9-12,16H2,1-3H3,(H,40,49)
BREZSHYVRHWATA-UHFFFAOYSA-N
CCC1=C(N2CCN(CC2)C(=O)C2=NC=NC(C)=C2O)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(Cl)C=C(C=C1)C(F)F)C1=CC2=CN(C)N=C2C=C1
C34H32ClF2N11O4
CCC1=C(N2CCN(CC2)C(=O)C2=NC=NC(C)=C2O)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(Cl)C=C(C=C1)C(F)F)C1=CC2=CN(C)N=C2C=C1
null
N-[2-chloro-4-(difluoromethyl)phenyl]-2-{5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methyl-2H-indazol-5-yl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl}acetamide
null
null
null
InChI=1S/C16H19ClN2O2/c1-9-11(17)4-3-5-12(9)19-15(21)13-10(8-18-14(13)20)16(2)6-7-16/h3-5,10,13H,6-8H2,1-2H3,(H,18,20)(H,19,21)
BRFCDKHNIFRBOZ-UHFFFAOYSA-N
CC1=C(NC(=O)C2C(CNC2=O)C2(C)CC2)C=CC=C1Cl
C16H19ClN2O2
null
null
N-(3-chloro-2-methylphenyl)-4-(1-methylcyclopropyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/25CH2O3.25Al.25Mg.28H2O/c25*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h25*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;28*1H2/p-75
BRFDGSNAGVMWPI-UHFFFAOYSA-A
O.O.O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O.[O-]C(...
C25H31Al25Mg25O103
null
null
pentacosaaluminium trihydrate pentacosamagnesium pentacosahydroxide pentacosacarbonate
null
null
null
InChI=1S/C20H21ClN4O9S/c1-3-31-17(27)18(33-16(26)12-32-13-7-5-4-6-8-13)34-20(28)24(2)15(11-25(29)30)22-9-14-10-23-19(21)35-14/h4-8,10-11,18,22H,3,9,12H2,1-2H3/b15-11+
BRFHWXOVRNKFCS-RVDMUPIBSA-N
CCOC(=O)C(OC(=O)COC1=CC=CC=C1)OC(=O)N(C)C(\NCC1=CN=C(Cl)S1)=C\[N](=O)=O
C20H21ClN4O9S
null
null
1-({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl]amino}-2-nitroethenyl](methyl)carbamoyl}oxy)-2-ethoxy-2-oxoethyl 2-phenoxyacetate
null
null
null
InChI=1S/C10H16O2/c1-8-5-4-6-10(8,2)7-9(11)12-3/h5H,4,6-7H2,1-3H3/t10-/m0/s1
BRFRMHHXZCHABO-JTQLQIEISA-N
CC1=CCC[C@@]1(C)CC(=O)OC
C10H16O2
CC1=CCCC1(C)CC(=O)OC
methyl 2-[(1S)-1,2-dimethylcyclopent-2-en-1-yl]acetate
methyl 2-[(1S)-1,2-dimethylcyclopent-2-en-1-yl]acetate
null
null
null
InChI=1S/C24H26Br2N4O4/c1-6-20(22(29-32-4)18-13-10-14-19(25)21(18)26)28-27-15(3)16-11-8-9-12-17(16)23(30-33-5)24(31)34-7-2/h8-14H,6-7H2,1-5H3/b27-15+,28-20+,29-22+,30-23+
BRGJGDVHBHPFEG-TUUGSTDNSA-N
CCOC(=O)C(=N\OC)\C1=C(C=CC=C1)/C(/C)=N/N=C(\CC)/C(=N/OC)/C1=C(Br)C(Br)=CC=C1
C24H26Br2N4O4
CCOC(=O)C(=NOC)C1=C(C=CC=C1)C(C)=NN=C(CC)C(=NOC)C1=C(Br)C(Br)=CC=C1
null
ethyl (2E)-2-{2-[(1E)-1-[(E)-2-[(1E)-1-(2,3-dibromophenyl)-1-(methoxyimino)butan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
BRGMHAYQAZFZDJ-PVFLNQBWSA-N
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
C8H16NO9P
CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
{[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid
{"alternativeParents":["CHEMONTID:0002260","CHEMONTID:0002276","CHEMONTID:0001541","CHEMONTID:0003458","CHEMONTID:0002012","CHEMONTID:0003922","CHEMONTID:0002467","CHEMONTID:0001663","CHEMONTID:0001092","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"us":1}
null
InChI=1S/C18H34O2Si/c1-14(2)15-11-12-17(19)16(15)10-8-9-13-20-21(6,7)18(3,4)5/h15-16H,1,8-13H2,2-7H3/t15-,16+/m1/s1
BRGMTGKHDKWYOQ-REIYMHPCSA-N
CC(=C)[C@H]1CCC(=O)[C@H]1CCCCO[Si](C)(C)C(C)(C)C
C18H34O2Si
CC(=C)C1CCC(=O)C1CCCCO[Si](C)(C)C(C)(C)C
(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one
(2S,3S)-2-{4-[(tert-butyldimethylsilyl)oxy]butyl}-3-(prop-1-en-2-yl)cyclopentan-1-one
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0003487","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0003194",...
null
null
InChI=1S/C22H14ClF3N6O3S/c1-2-36(34,35)21-19(29-17-9-8-16(30-32(17)21)15-7-6-12(23)10-27-15)31-11-28-18-13(20(31)33)4-3-5-14(18)22(24,25)26/h3-11H,2H2,1H3
BRGOEWASFSQOAH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1=CC=C(Cl)C=N1)N1C=NC2=C(C=CC=C2C1=O)C(F)(F)F
C22H14ClF3N6O3S
null
null
3-[6-(5-chloropyridin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C45H82N14O10/c1-9-26(7)35(58-41(65)32(19-25(5)6)56-40(64)33(20-28-21-50-23-52-28)55-37(61)29(47)18-24(3)4)43(67)54-31(15-13-17-51-45(48)49)38(62)53-30(14-11-12-16-46)39(63)57-34(22-60)42(66)59-36(44(68)69)27(8)10-2/h21,23-27,29-36,60H,9-20,22,46-47H2,1-8H3,(H,50,52)(H,53,62)(H,54,67)(H,55,61)(H,56,64)(H,57,63)...
BRGUAICJTQSCDF-IBVVNKDZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(O)=O
C45H82N14O10
CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CC(C)C)C(C)CC)C(O)=O
null
(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C30H31F2N3O4/c1-19(36)21-6-3-7-26(15-21)33-30(38)34-28-11-9-23(29(37)39-2)14-24(28)18-35-12-4-5-20(17-35)13-22-8-10-25(31)16-27(22)32/h3,6-11,14-16,20H,4-5,12-13,17-18H2,1-2H3,(H2,33,34,38)
BRGUMHWDVBQFPT-UHFFFAOYSA-N
COC(=O)C1=CC(CN2CCCC(CC3=C(F)C=C(F)C=C3)C2)=C(NC(=O)NC2=CC(=CC=C2)C(C)=O)C=C1
C30H31F2N3O4
null
null
methyl 4-{[(3-acetylphenyl)carbamoyl]amino}-3-({3-[(2,4-difluorophenyl)methyl]piperidin-1-yl}methyl)benzoate
null
null
null
InChI=1S/C20H19ClOS2/c1-12-19(22)18(20(23-3)13(2)24-12)16-11-15(9-10-17(16)21)14-7-5-4-6-8-14/h4-13H,1-3H3
BRGWSRQSSIKGLA-UHFFFAOYSA-N
CSC1=C(C(=O)C(C)SC1C)C1=CC(=CC=C1Cl)C1=CC=CC=C1
C20H19ClOS2
null
null
4-{4-chloro-[1,1'-biphenyl]-3-yl}-2,6-dimethyl-5-(methylsulfanyl)-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C19H19ClF5NO/c1-3-4-5-14-10-26-11-15(20)17(14)18(21,22)9-13-6-7-16(12(2)8-13)27-19(23,24)25/h6-8,10-11H,3-5,9H2,1-2H3
BRGWUSATSPAIPV-UHFFFAOYSA-N
CCCCC1=CN=CC(Cl)=C1C(F)(F)CC1=CC(C)=C(OC(F)(F)F)C=C1
C19H19ClF5NO
null
null
3-butyl-5-chloro-4-{1,1-difluoro-2-[3-methyl-4-(trifluoromethoxy)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C11H7Cl2FN2O/c1-6-9(5-17)16(11(13)15-6)10-7(12)3-2-4-8(10)14/h2-5H,1H3
BRHAXSUIAUWMIN-UHFFFAOYSA-N
CC1=C(C=O)N(C(Cl)=N1)C1=C(Cl)C=CC=C1F
C11H7Cl2FN2O
null
null
2-chloro-1-(2-chloro-6-fluorophenyl)-4-methyl-1H-imidazole-5-carbaldehyde
null
null
null
InChI=1S/C19H12ClFN2O2/c20-15-4-1-12(8-18(15)24)11-2-6-17-13(7-11)10-22-23(17)14-3-5-16(21)19(25)9-14/h1-10,24-25H
BRHBQPXRDHAGDA-UHFFFAOYSA-N
C1=CC2=C(C=C1C3=CC(=C(C=C3)Cl)O)C=NN2C4=CC(=C(C=C4)F)O
C19H12ClFN2O2
C1=CC2=C(C=C1C3=CC(=C(C=C3)Cl)O)C=NN2C4=CC(=C(C=C4)F)O
2-chloro-5-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]phenol
5-[5-(4-chloro-3-hydroxyphenyl)-1H-indazol-1-yl]-2-fluorophenol
null
null
null
InChI=1S/C16H17N3O3/c20-16(21)13-14(22-10-12-6-2-1-3-7-12)15(18-11-17-13)19-8-4-5-9-19/h1-3,6-7,11H,4-5,8-10H2,(H,20,21)
BRHFCSLMCJNVBE-UHFFFAOYSA-N
OC(=O)C1=C(OCC2=CC=CC=C2)C(=NC=N1)N1CCCC1
C16H17N3O3
OC(=O)C1=C(OCC2=CC=CC=C2)C(=NC=N1)N1CCCC1
null
5-(benzyloxy)-6-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
null
null
null
InChI=1S/C17H11N2O.2C10H7N2.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-5,7-10H,1H3;2*1-5,7-8H;/q3*-1;+3
BRHGOBVBHXSSGD-UHFFFAOYSA-N
CC1=CC=C2C(OC3=C4C5=CC=CC=[N]5[Ir+3]56([C-]7=CC=CN=C7C7=CC=CC=[N]57)([C-]5=CC=CN=C5C5=CC=CC=[N]65)[C-]4=CC=C23)=N1 |c:3,7,11,13,19,21,26,34,36,41,48,53,t:1,9,17,24,28,32,39,43,50,(,5.54,;1.23,4.83,;1.23,3.29,;2.56,2.53,;3.9,3.29,;3.9,4.83,;5.23,5.6,;6.56,4.83,;7.89,5.6,;7.89,7.14,;6.56,7.91,;6.56,9.45,;7.89,10.22,;9.22...
C37H25IrN6O
null
null
null
null
null
null
InChI=1S/C90H146N20O22/c1-14-51(11)72(95)87(128)102-64(35-38-71(115)116)80(121)100-62(33-36-69(94)112)81(122)105-66(43-48(5)6)85(126)110-75(52(12)15-2)89(130)103-60(27-19-22-40-92)78(119)98-59(26-18-21-39-91)77(118)101-63(34-37-70(113)114)79(120)99-61(28-20-23-41-93)82(123)108-73(49(7)8)88(129)107-67(44-54-29-31-56(111...
BRHHADFHDLLLCO-AMIFVVNTSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)...
C90H146N20O22
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl...
null
null
null
InChI=1S/C13H11F3N4O2S/c1-19-11(13(14,15)16)7-8(18-19)9-3-4-10(21)12(23)20(9)22-6-2-5-17/h3-4,7,21H,2,6H2,1H3
BRHHCLNDHFMEQI-UHFFFAOYSA-N
CN1N=C(C=C1C(F)(F)F)C1=CC=C(O)C(=S)N1OCCC#N
C13H11F3N4O2S
null
null
3-({3-hydroxy-6-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-sulfanylidene-1,2-dihydropyridin-1-yl}oxy)propanenitrile
null
null
null
InChI=1S/C23H16BrCl2F3N6O3/c1-4-8-34-12(2)20(24)21(30-34)13-9-16(26)19(10-15(13)25)37-11-14-17(35-22(36)33(3)31-32-35)6-5-7-18(14)38-23(27,28)29/h1,5-7,9-10H,8,11H2,2-3H3
BRHKPWDYBLMJIP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NN(CC#C)C(C)=C3Br)C(Cl)=C2)C(OC(F)(F)F)=CC=C1
C23H16BrCl2F3N6O3
null
null
1-[2-({4-[4-bromo-5-methyl-1-(prop-2-yn-1-yl)-1H-pyrazol-3-yl]-2,5-dichlorophenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15ClFN3O4S/c1-7(24-2)5-19-12(10(17)4-9(16)14(19)25)20-13(22)11-3-8(21)6-18(11)15(20)23/h4,7,11H,3,5-6H2,1-2H3
BRHROJNKZNFKTR-UHFFFAOYSA-N
COC(C)CN1C(=S)C(Cl)=CC(F)=C1N1C(=O)C2CC(=O)CN2C1=O
C15H15ClFN3O4S
null
null
2-[5-chloro-3-fluoro-1-(2-methoxypropyl)-6-sulfanylidene-1,6-dihydropyridin-2-yl]-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3,6-trione
null
null
null
InChI=1S/C25H26N12O2/c1-4-34(3)13-19-26-8-9-35(19)18-11-27-24(28-12-18)36-14-29-20-15(2)33-37(21(20)23(36)38)17-7-5-6-16(10-17)22-30-25(39)32-31-22/h5-12,29H,4,13-14H2,1-3H3,(H2,30,31,32,39)
BRHSJBGEHFLACN-UHFFFAOYSA-N
CCN(C)CC1=NC=CN1C1=CN=C(N=C1)N1CNC2=C(N(N=C2C)C2=CC(=CC=C2)C2=NNC(=O)N2)C1=O
C25H26N12O2
CCN(C)CC1=NC=CN1C1=CN=C(N=C1)N1CNC2=C(N(N=C2C)C2=CC(=CC=C2)C2=NNC(=O)N2)C1=O
null
3-(3-{6-[5-(2-{[ethyl(methyl)amino]methyl}-1H-imidazol-1-yl)pyrimidin-2-yl]-3-methyl-7-oxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C60H57N/c1-57(2,3)41-32-40(33-42(35-41)58(4,5)6)51-34-39(31-38-19-11-12-20-45(38)51)46-21-15-18-26-56(46)61(43-27-29-49-47-22-13-16-24-52(47)59(7,8)54(49)36-43)44-28-30-50-48-23-14-17-25-53(48)60(9,10)55(50)37-44/h11-37H,1-10H3
BRHTVWOSAHNSBJ-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1)C1=CC(=CC2=C1C=CC=C2)C1=C(C=CC=C1)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C(C)(C)C
C60H57N
null
null
N-{2-[4-(3,5-di-tert-butylphenyl)naphthalen-2-yl]phenyl}-N-(9,9-dimethyl-9H-fluoren-2-yl)-9,9-dimethyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C73H105N17O23/c1-8-38(5)60(88-53(93)34-74)70(110)84-47(25-27-56(96)97)63(103)78-35-54(94)81-48(26-28-57(98)99)66(106)90-61(39(6)9-2)71(111)89-59(37(3)4)69(109)87-51(33-58(100)101)67(107)80-40(7)62(102)85-50(30-41-14-11-10-12-15-41)68(108)83-46(16-13-29-77-73(75)76)65(105)86-49(31-42-17-21-44(91)22-18-42)64(104...
BRHUETOTQZCGSU-BFSQOXHOSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C73H105N17O23
null
null
(4S)-4-{2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-4-carboxybutanamido]acetamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-[({[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}-2-phenylet...
null
null
null
InChI=1S/C26H29N5O4S/c1-3-14-34-20-7-5-18(6-8-20)23-27-17-21(25(33)35-22-10-12-29-30(22)4-2)24(32)31(23)19-9-11-26(16-19)28-13-15-36-26/h3,5-8,10,12,17,19,28H,1,4,9,11,13-16H2,2H3
BRHULAHTENBEMO-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCC3(C2)NCCS3)C1=O)C1=CC=C(OCC=C)C=C1
C26H29N5O4S
null
null
1-ethyl-1H-pyrazol-5-yl 6-oxo-2-[4-(prop-2-en-1-yloxy)phenyl]-1-{1-thia-4-azaspiro[4.4]nonan-7-yl}-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C12H9F5N2O3S3/c1-2-25(21,22)10-8(3-4-23-10)9-18-5-7(6-19-9)24(20)12(16,17)11(13,14)15/h3-6H,2H2,1H3
BRHVOHDVLKWCPA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CS1)C1=NC=C(C=N1)[S](=O)C(F)(F)C(F)(F)F
C12H9F5N2O3S3
CCS(=O)(=O)C1=C(C=CS1)C1=NC=C(C=N1)S(=O)C(F)(F)C(F)(F)F
null
2-[2-(ethanesulfonyl)thiophen-3-yl]-5-(1,1,2,2,2-pentafluoroethanesulfinyl)pyrimidine
null
null
null
InChI=1S/C26H32N2O6S/c1-17(2)28-22-11-8-19(16-21(22)26(24(28)30)12-14-33-15-13-26)27-35(31,32)20-9-6-18(7-10-20)23(29)34-25(3,4)5/h6-11,16-17,27H,12-15H2,1-5H3
BRHVSLJSALMELM-UHFFFAOYSA-N
CC(C)N1C(=O)C2(CCOCC2)C2=CC(N[S](=O)(=O)C3=CC=C(C=C3)C(=O)OC(C)(C)C)=CC=C12
C26H32N2O6S
null
null
tert-butyl 4-{[2-oxo-1-(propan-2-yl)-1,2-dihydrospiro[indole-3,4'-oxan]-5-yl]sulfamoyl}benzoate
null
null
null
InChI=1S/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)
BRHWWFTUZNKUAE-UHFFFAOYSA-N
CCCC#CC1(OC(=O)NC2=CC=CC(F)=C12)C(F)(F)F
C14H11F4NO2
CCCC#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
5-fluoro-4-pent-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
5-fluoro-4-(pent-1-yn-1-yl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
{"alternativeParents":["CHEMONTID:0001373","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0001162","CHEMONTID:0000364","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001396","...
null
null
InChI=1S/C20H17F3N8O/c1-11-4-5-31(28-11)17-13(8-24)7-14(27-16(17)9-25)6-12(2)26-19(32)15-10-30(3)29-18(15)20(21,22)23/h4-5,7,10,12H,6H2,1-3H3,(H,26,32)
BRHYUMOIPSJPHS-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(N2C=CC(C)=N2)C(=C1)C#N)NC(=O)C1=CN(C)N=C1C(F)(F)F
C20H17F3N8O
null
null
N-{1-[4,6-dicyano-5-(3-methyl-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C42H64O13/c1-5-37(43)47-27-17-9-13-21-31-51-41(52-32-22-14-10-18-28-48-38(44)6-2)35-25-26-36(55-35)42(53-33-23-15-11-19-29-49-39(45)7-3)54-34-24-16-12-20-30-50-40(46)8-4/h5-8,25-26,41-42H,1-4,9-24,27-34H2
BRIAMLWYIPDOOK-UHFFFAOYSA-N
C=CC(=O)OCCCCCCOC(OCCCCCCOC(=O)C=C)C1=CC=C(O1)C(OCCCCCCOC(=O)C=C)OCCCCCCOC(=O)C=C
C42H64O13
C=CC(=O)OCCCCCCOC(OCCCCCCOC(=O)C=C)C1=CC=C(O1)C(OCCCCCCOC(=O)C=C)OCCCCCCOC(=O)C=C
null
6-({5-[bis({[6-(prop-2-enoyloxy)hexyl]oxy})methyl]furan-2-yl}({[6-(prop-2-enoyloxy)hexyl]oxy})methoxy)hexyl prop-2-enoate
null
null
null
InChI=1S/C18H21NO/c1-5-17(15-9-7-6-8-10-15)19-16-11-13(2)18(20-4)14(3)12-16/h6-12H,5H2,1-4H3/b19-17+
BRICEIDMZCPEDF-HTXNQAPBSA-N
CC\C(=N/C1=CC(C)=C(OC)C(C)=C1)C1=CC=CC=C1
C18H21NO
CCC(=NC1=CC(C)=C(OC)C(C)=C1)C1=CC=CC=C1
null
(1E)-N-(4-methoxy-3,5-dimethylphenyl)-1-phenylpropan-1-imine
null
null
null
InChI=1S/C48H34N2O2P2/c51-53(36-21-5-1-6-22-36,37-23-7-2-8-24-37)44-33-15-13-31-42(44)49-47-40-29-17-19-35-20-18-30-41(46(35)40)48(47)50-43-32-14-16-34-45(43)54(52,38-25-9-3-10-26-38)39-27-11-4-12-28-39/h1-34H/b49-47+,50-48+
BRIFFCXYTPCSPI-RYZURTRPSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=C(C=CC=C1)\N=C1/C2=CC=CC3=CC=CC(/C/1=N\C1=C(C=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)=C23
C48H34N2O2P2
null
null
(1E,2E)-N1,N2-bis[2-(diphenylphosphoroso)phenyl]-1,2-dihydroacenaphthylene-1,2-diimine
null
null
null
InChI=1S/C21H18F4N6O3S/c1-4-12-5-6-16(22)18(31-20(32)30(3)28-29-31)15(12)9-33-19-27-17(10-35-19)14-7-13(8-26-11(14)2)34-21(23,24)25/h5-8,10H,4,9H2,1-3H3
BRIGUXQLXKWDFL-UHFFFAOYSA-N
CCC1=CC=C(F)C(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(C)N=CC(OC(F)(F)F)=C1
C21H18F4N6O3S
null
null
1-{3-ethyl-6-fluoro-2-[({4-[2-methyl-5-(trifluoromethoxy)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H22FN5O2/c1-3-4-7-15-8-5-9-16(12-15)13-22-28-14-17-18(21)10-6-11-19(17)26-20(27)25(2)23-24-26/h5-6,8-13H,3-4,7,14H2,1-2H3
BRIGWGDWYCTREL-UHFFFAOYSA-N
CCCCC1=CC=CC(C=NOCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=C1
C20H22FN5O2
null
null
1-{2-[({[(3-butylphenyl)methylidene]amino}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H28F2N6O4S/c1-26(2,3)25(35)38-16-32-7-6-22-23(29-15-30-24(22)32)17-13-31-34(14-17)20-4-8-33(9-5-20)39(36,37)21-11-18(27)10-19(28)12-21/h6-7,10-15,20H,4-5,8-9,16H2,1-3H3
BRIGZUCKPPYZRH-UHFFFAOYSA-N
CC(C)(C)C(=O)OCN1C=CC2=C(N=CN=C12)C1=CN(N=C1)C1CCN(CC1)[S](=O)(=O)C1=CC(F)=CC(F)=C1
C26H28F2N6O4S
CC(C)(C)C(=O)OCN1C=CC2=C(N=CN=C12)C1=CN(N=C1)C1CCN(CC1)S(=O)(=O)C1=CC(F)=CC(F)=C1
null
(4-{1-[1-(3,5-difluorobenzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C24H29F5O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20-12-18-21(30-20)13-19(25)23(22(18)26)31-24(27,28)29/h12-17H,2-11H2,1H3/t14-,15-,16-,17-
BRIHLAHFFMTNHC-GARHLSDISA-N
[H][C@@]1(CC[C@H](CCC)CC1)[C@@]1([H])CC[C@@H](CC1)C1=CC2=C(F)C(OC(F)(F)F)=C(F)C=C2O1
C24H29F5O2
null
null
4,6-difluoro-2-[(1r,1's,4r,4'r)-4'-propyl-[1,1'-bi(cyclohexane)]-4-yl]-5-(trifluoromethoxy)-1-benzofuran
null
null
null
InChI=1S/C18H9F12NO/c1-32-11-5-31-4-10(21)13(11)14(6-15(14,22)23)12-8(19)2-7(3-9(12)20)16(24,17(25,26)27)18(28,29)30/h2-5H,6H2,1H3
BRIHYFGBGGZANM-UHFFFAOYSA-N
COC1=CN=CC(F)=C1C1(CC1(F)F)C1=C(F)C=C(C=C1F)C(F)(C(F)(F)F)C(F)(F)F
C18H9F12NO
null
null
4-{1-[2,6-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2,2-difluorocyclopropyl}-3-fluoro-5-methoxypyridine
null
null
null
InChI=1S/C11H16O2/c1-13-10-5-3-2-4-8-6-7-9(12)11(8)10/h10H,2-7H2,1H3
BRIJBRAHPSDRKN-UHFFFAOYSA-N
COC1CCCCC2=C1C(=O)CC2
C11H16O2
null
null
8-methoxy-1,2,3,4,5,6,7,8-octahydroazulen-1-one
null
null
null
InChI=1S/C35H45FN4O3/c1-4-7-24-21-37-35(38-22-24)40(29(8-5-2)9-6-3)18-17-39-23-30(26-12-15-31-27(20-26)16-19-43-31)32(34(41)42)33(39)25-10-13-28(36)14-11-25/h10-15,20-22,29-30,32-33H,4-9,16-19,23H2,1-3H3,(H,41,42)/t30-,32-,33+/m1/s1
BRIKMKIMIUEWPU-QYAQUCTESA-N
CCCC(CCC)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)C1=NC=C(CCC)C=N1
C35H45FN4O3
CCCC(CCC)N(CCN1CC(C(C1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)C1=NC=C(CCC)C=N1
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-1-{2-[(heptan-4-yl)(5-propylpyrimidin-2-yl)amino]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C31H24Cl2IN5O3/c1-3-20-6-4-7-21(16-20)18-42-35-30(22-10-13-24(32)14-11-22)23-12-15-29(26(33)17-23)41-19-25-27(34)8-5-9-28(25)39-31(40)38(2)36-37-39/h3-17H,1,18-19H2,2H3
BRILTWLBMAWDMX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C(=NOCC2=CC(C=C)=CC=C2)C2=CC=C(Cl)C=C2)C(I)=CC=C1
C31H24Cl2IN5O3
null
null
1-[2-({2-chloro-4-[(4-chlorophenyl)({[(3-ethenylphenyl)methoxy]imino})methyl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H34N6O6.C2HF3O2/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22;3-2(4,5)1(6)7/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23);(H,6,7)/t12-,13-;/m0./s1
BRINWYCBYRYVAC-QNTKWALQSA-N
OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)OC(C)(C)C)C1=NC(=CO1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C22H35F3N6O8
null
null
(2S)-2-({2-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-3-methylbutyl]-1,3-oxazol-4-yl}formamido)-5-carbamimidamidopentanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C26H26N4O3/c1-25(2,3)30-23(33)26(14-15-10-6-5-7-11-15)19-18(21(31)28(4)22(19)32)20-16-12-8-9-13-17(16)27-24(30)29(20)26/h5-13,18-20H,14H2,1-4H3/t18-,19-,20-,26-/m1/s1
BRIOTIJSIIEXIB-QIRMHMFVSA-N
[H][C@@]12N3C(=NC4=CC=CC=C14)N(C(=O)[C@@]3(CC1=CC=CC=C1)[C@@]1([H])C(=O)N(C)C(=O)[C@@]21[H])C(C)(C)C
C26H26N4O3
[H]C12N3C(=NC4=CC=CC=C14)N(C(=O)C3(CC1=CC=CC=C1)C1([H])C(=O)N(C)C(=O)C21[H])C(C)(C)C
null
(1S,2R,6S,7R)-7-benzyl-9-tert-butyl-4-methyl-4,9,11,18-tetraazapentacyclo[8.7.1.0²,⁶.0⁷,¹⁸.0¹²,¹⁷]octadeca-10,12,14,16-tetraene-3,5,8-trione
null
null
null
InChI=1S/C17H19N3O/c1-13(21)18-15-9-11-16(12-10-15)19-17(20(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,21)/b19-17-
BRIRDQLZUODYAH-ZPHPHTNESA-N
CN(C)C(=N/C1=CC=C(NC(C)=O)C=C1)\C1=CC=CC=C1
C17H19N3O
null
null
N-{4-[(Z)-[(dimethylamino)(phenyl)methylidene]amino]phenyl}acetamide
null
null
null
InChI=1S/C97H155N31O34S/c98-24-4-1-11-55(83(148)106-36-73(137)114-58(18-21-70(102)134)87(152)118-56(12-2-5-25-99)84(149)107-37-74(138)116-60(20-23-81(145)146)89(154)120-57(13-3-6-26-100)85(150)108-38-76(140)117-61(48-129)86(151)105-35-72(104)136)119-88(153)59(19-22-71(103)135)115-75(139)39-109-90(155)66-31-50(130)44-12...
BRISUJUTZONQJI-NGLVEWMKSA-N
NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](C...
C97H155N31O34S
null
null
(4S)-4-{[(1S)-5-amino-1-[({[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-4-{2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-(2-{[(2S,4R)-1-[(2S)-1-(2-{[(2S,4R)-1-[(2S)-1-(2-{[(2S,4R)-1-[(2S)-1-{2-[(2R)-2-amino-3-sulfanylpropanamido]acetyl}py...
null
null
null
InChI=1S/C17H21NO11S/c1-8(19)25-6-13(26-9(2)20)14(27-10(3)21)15(28-11(4)22)16(29-12(5)23)17(24)18-7-30/h13-16H,6H2,1-5H3/t13-,14-,15+,16-/m1/s1
BRIVTLBDKGIQQB-LVQVYYBASA-N
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
C17H21NO11S
CC(=O)OCC(C(C(C(C(=O)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-isothiocyanato-6-oxohexyl] acetate
(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-isothiocyanato-6-oxohexan-3-yl acetate
{"alternativeParents":["CHEMONTID:0001540","CHEMONTID:0002537","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002995","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C19H10BrF3N4O2S/c20-12-8-24-18(25-9-12)28-15-7-6-14(11-4-2-1-3-5-11)27-16(15)13-10-26-30-17(13)29-19(21,22)23/h1-10H
BRJAXWWSCSOFJQ-UHFFFAOYSA-N
FC(F)(F)OC1=C(C=NS1)C1=C(OC2=NC=C(Br)C=N2)C=CC(=N1)C1=CC=CC=C1
C19H10BrF3N4O2S
null
null
5-bromo-2-({6-phenyl-2-[5-(trifluoromethoxy)-1,2-thiazol-4-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C22H26N2O5S/c1-6-10-24-21(25)20(16(12-23-24)29-22(26)28-13(3)4)19-15-9-8-14(27-5)11-18(15)30-17(19)7-2/h8-9,11-13H,6-7,10H2,1-5H3
BRJFFKULNXVFIW-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)OC(C)C)=C(C2=C(CC)SC3=CC(OC)=CC=C23)C1=O
C22H26N2O5S
null
null
5-(2-ethyl-6-methoxy-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C16H23BrO2Si/c1-16(2,3)20(4,5)14-10-13(14)19-15(18)11-6-8-12(17)9-7-11/h6-9,13-14H,10H2,1-5H3/t13-,14+/m1/s1
BRJFSSNZXMXGJL-KGLIPLIRSA-N
CC(C)(C)[Si](C)(C)[C@H]1C[C@H]1OC(=O)C1=CC=C(Br)C=C1
C16H23BrO2Si
null
null
(1R,2S)-2-(tert-butyldimethylsilyl)cyclopropyl 4-bromobenzoate
null
null
null
InChI=1S/C25H27FN8S/c1-4-33(25-30-22(19(15-27)35-25)17-6-8-18(26)9-7-17)24-23-21(31-34(24)5-2)16(3)14-20(29-23)32-12-10-28-11-13-32/h6-9,14,28H,4-5,10-13H2,1-3H3
BRJGHSANVXTYSR-UHFFFAOYSA-N
CCN1C(=C2C(=N1)C(=CC(=N2)N3CCNCC3)C)N(CC)C4=NC(=C(S4)C#N)C5=CC=C(C=C5)F
C25H27FN8S
CCN1C(=C2C(=N1)C(=CC(=N2)N3CCNCC3)C)N(CC)C4=NC(=C(S4)C#N)C5=CC=C(C=C5)F
2-[ethyl-(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
2-{ethyl[2-ethyl-7-methyl-5-(piperazin-1-yl)-2H-pyrazolo[4,3-b]pyridin-3-yl]amino}-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
null
null
null
InChI=1S/C23H26ClN3O3/c24-16-10-6-11-17-19(16)22(28)26-13-7-12-18(26)21-20(25-14-27(17)21)23(29)30-15-8-4-2-1-3-5-9-15/h6,10-11,14-15,18H,1-5,7-9,12-13H2/t18-/m0/s1
BRJGRNGSNZNAJB-SFHVURJKSA-N
[H][C@@]12CCCN1C(=O)C1=C(Cl)C=CC=C1N1C=NC(C(=O)OC3CCCCCCC3)=C21
C23H26ClN3O3
[H]C12CCCN1C(=O)C1=C(Cl)C=CC=C1N1C=NC(C(=O)OC3CCCCCCC3)=C21
null
cyclooctyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹¹]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
{"alternativeParents":["CHEMONTID:0001336","CHEMONTID:0002529","CHEMONTID:0001030","CHEMONTID:0002448","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0003888","CHEMONTID:0000218","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000027...
{"us":1}
null
InChI=1S/C19H16Cl4N2O2/c20-13-5-4-10(8-15(13)22)9-25-19(27)16-11(6-7-24-18(16)26)12-2-1-3-14(21)17(12)23/h1-5,8,11,16H,6-7,9H2,(H,24,26)(H,25,27)
BRJGYPFFTDMUJP-UHFFFAOYSA-N
ClC1=CC=CC(C2CCNC(=O)C2C(=O)NCC2=CC(Cl)=C(Cl)C=C2)=C1Cl
C19H16Cl4N2O2
null
null
4-(2,3-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C20H16N2O2/c1-2-24-20(23)18-15(14-8-4-3-5-9-14)12-13-22-17-11-7-6-10-16(17)21-19(18)22/h3-13H,2H2,1H3
BRJKMBNQXWAQIP-UHFFFAOYSA-N
CCOC(=O)C1=C(C=CN2C3=CC=CC=C3N=C12)C1=CC=CC=C1
C20H16N2O2
CCOC(=O)C1=C(C=CN2C3=CC=CC=C3N=C12)C1=CC=CC=C1
null
ethyl 11-phenyl-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carboxylate
null
null
null
InChI=1S/C47H67NO12/c1-11-14-37(31(8)49)48-60-43-32(9)55-39(23-38(43)53-10)57-41-27(4)15-13-16-33-25-54-44-40(50)30(7)21-36(47(33,44)52)45(51)56-35-22-34(18-17-28(41)5)58-46(24-35)20-19-29(6)42(59-46)26(3)12-2/h11,13,15-17,19-21,26-27,29,32,34-36,38-44,50,52H,1,12,14,18,22-25H2,2-10H3/b15-13+,28-17+,33-16+,48-37+/t26-,...
BRJLIYDRELFSGT-WNQVYXHASA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O\N=C(/CC=C)C(C)=O)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C47H67NO12
null
null
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-{[(E)-(2-oxohex-5-en-3-ylidene)amino]oxy}oxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',...
null
null
null
InChI=1S/C15H22O3S/c1-3-4-5-9-12-15(13(2)16)19(17,18)14-10-7-6-8-11-14/h6-8,10-11,15H,3-5,9,12H2,1-2H3
BRJOMRZRTIHKFA-UHFFFAOYSA-N
CCCCCCC(C(C)=O)[S](=O)(=O)C1=CC=CC=C1
C15H22O3S
null
null
3-(benzenesulfonyl)nonan-2-one
null
null
null
InChI=1S/C21H19F5N4O4/c1-12(14-5-4-6-15(10-14)34-18(22)23)28-33-11-13-7-8-16(21(24,25)26)17(9-13)30-19(32-3)27-29(2)20(30)31/h4-10,18H,11H2,1-3H3
BRJQLCHRRAAUKX-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C(C=CC(CON=C(C)C2=CC(OC(F)F)=CC=C2)=C1)C(F)(F)F
C21H19F5N4O4
COC1=NN(C)C(=O)N1C1=C(C=CC(CON=C(C)C2=CC(OC(F)F)=CC=C2)=C1)C(F)(F)F
null
4-(5-{[({1-[3-(difluoromethoxy)phenyl]ethylidene}amino)oxy]methyl}-2-(trifluoromethyl)phenyl)-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C19H21N3OS/c1-3-4-8-24-18-15(10-20)9-14-6-5-7-16(17(14)18)23-19-21-11-13(2)12-22-19/h5-7,11-12,15,18H,3-4,8-9H2,1-2H3
BRJSBMYNIOYJQW-UHFFFAOYSA-N
CCCCSC1C(CC2=CC=CC(OC3=NC=C(C)C=N3)=C12)C#N
C19H21N3OS
null
null
1-(butylsulfanyl)-7-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1H-indene-2-carbonitrile
null
null
null
InChI=1S/C16H14F2OS/c1-3-7-20(19)14-6-4-5-12(8-14)13-9-15(17)11(2)16(18)10-13/h3-6,8-10H,1,7H2,2H3
BRJWCTVQHNLPGA-UHFFFAOYSA-N
CC1=C(F)C=C(C=C1F)C1=CC(=CC=C1)[S](=O)CC=C
C16H14F2OS
null
null
3,5-difluoro-4-methyl-3'-(prop-2-ene-1-sulfinyl)-1,1'-biphenyl
null
null
null
InChI=1S/C20H20F2N6/c1-13-12-17(24-11-10-14-6-3-2-4-7-14)27-20(25-13)28-19(23)26-16-9-5-8-15(21)18(16)22/h2-9,12H,10-11H2,1H3,(H4,23,24,25,26,27,28)
BRKBWNIAFWJROH-UHFFFAOYSA-N
CC1=CC(NCCC2=CC=CC=C2)=NC(NC(=N)NC2=C(F)C(F)=CC=C2)=N1
C20H20F2N6
CC1=CC(NCCC2=CC=CC=C2)=NC(NC(=N)NC2=C(F)C(F)=CC=C2)=N1
null
N-(2,3-difluorophenyl)-N'-{4-methyl-6-[(2-phenylethyl)amino]pyrimidin-2-yl}guanidine
null
null
null
InChI=1S/C28H49BO3/c1-7-9-11-13-14-16-18-24(17-15-12-10-8-2)23-30-26-21-19-25(20-22-26)29-31-27(3,4)28(5,6)32-29/h19-22,24H,7-18,23H2,1-6H3
BRKBWZABNSGLIP-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)COC1=CC=C(C=C1)B1OC(C)(C)C(C)(C)O1
C28H49BO3
null
null
2-{4-[(2-hexyldecyl)oxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C17H19FN4O4/c1-4-7-22-16(24)14(12(9-20-22)26-17(25)10(2)3)15(23)21-11-5-6-13(18)19-8-11/h5-6,8-10H,4,7H2,1-3H3,(H,21,23)
BRKGVSXOJZRPFG-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)C(C)C)=C(C(=O)NC2=CN=C(F)C=C2)C1=O
C17H19FN4O4
null
null
5-[(6-fluoropyridin-3-yl)carbamoyl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H17F9N4OS3/c1-10-17(35(34-19(10)37-3)16-8-13(4-5-32-16)20(23,24)25)11(2)33-18(36)12-6-14(38-21(26,27)28)9-15(7-12)39-22(29,30)31/h4-9,11H,1-3H3,(H,33,36)/t11-/m0/s1
BRKHCNYFOFIZTB-NSHDSACASA-N
CSC1=NN(C([C@H](C)NC(=O)C2=CC(SC(F)(F)F)=CC(SC(F)(F)F)=C2)=C1C)C1=CC(=CC=N1)C(F)(F)F
C22H17F9N4OS3
null
null
N-[(1S)-1-[4-methyl-3-(methylsulfanyl)-1-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-yl]ethyl]-3,5-bis[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C23H26O3/c1-23(2,3)26-22(25)18-14-19(16-10-6-4-7-11-16)20(15-18)21(24)17-12-8-5-9-13-17/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20-/m0/s1/i14D2
BRKHPQJDUBOLEF-MQNIAUPCSA-N
[2H]C1([2H])[C@@H](C[C@@H]([C@H]1C1=CC=CC=C1)C(=O)C1=CC=CC=C1)C(=O)OC(C)(C)C
C23H26O3
null
null
tert-butyl (1R,3S,4S)-3-benzoyl-4-phenyl(5,5-²H₂)cyclopentane-1-carboxylate
null
null
null
InChI=1S/C23H26N6O2S/c1-6-17-8-7-9-20(29-23(30)27(4)25-26-29)19(17)13-31-21-11-10-18(12-15(21)2)28-14-24-22(32-5)16(28)3/h7-12,14H,6,13H2,1-5H3
BRKHTJBOMHPJRM-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)N1C=NC(SC)=C1C
C23H26N6O2S
null
null
1-[3-ethyl-2-({2-methyl-4-[5-methyl-4-(methylsulfanyl)-1H-imidazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H31F3N4O3S/c1-31-15-24(30-25(33)29-21-7-8-22(27)23(28)12-21)19(16-36(31,34)35)14-32-9-3-5-18(13-32)10-17-4-2-6-20(26)11-17/h2,4,6-8,11-12,18-19,24H,3,5,9-10,13-16H2,1H3,(H2,29,30,33)
BRKJKQSFFHTWAB-UHFFFAOYSA-N
CN1CC(NC(=O)NC2=CC(F)=C(F)C=C2)C(CN2CCCC(CC3=CC(F)=CC=C3)C2)C[S]1(=O)=O
C25H31F3N4O3S
null
null
1-(3,4-difluorophenyl)-3-[5-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methyl-1,1-dioxo-1λ⁶,2-thiazinan-4-yl]urea
null
null
null
InChI=1S/C56H93N21O13S/c1-27(2)23-38(47(83)75-40(26-91)49(85)69-30(5)53(89)90)73-48(84)39(24-32-25-67-34-14-8-7-13-33(32)34)74-46(82)36(16-10-20-65-55(60)61)71-50(86)41-18-12-22-77(41)52(88)37(17-11-21-66-56(62)63)72-45(81)35(15-9-19-64-54(58)59)70-44(80)29(4)68-51(87)42(31(6)78)76-43(79)28(3)57/h7-8,13-14,25,27-31,35-...
BRKJLXMTSCXKBI-ATSDLFLDSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(O)=O
C56H93N21O13S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-sulfanylpro...
null
null
null
InChI=1S/C12H20O3/c1-2-11(10-13-7-1)3-5-12(6-4-11)14-8-9-15-12/h1-10H2
BRKOSKPNKGGTBI-UHFFFAOYSA-N
C1CC2(CCC3(CC2)OCCO3)COC1
C12H20O3
C1CC2(CCC3(CC2)OCCO3)COC1
1,4,10-trioxadispiro[4.2.5^{8}.2^{5}]pentadecane
null
null
{"wo":1}
null
InChI=1S/C23H23ClF2N2/c1-2-3-5-8-17-11-12-20(21(24)13-17)22(18-9-6-4-7-10-18)23(25,26)19-14-27-16-28-15-19/h11-16H,2-4,6-7,9-10H2,1H3
BRKOURPQWQKCKG-UHFFFAOYSA-N
CCCC#CC1=CC(Cl)=C(C=C1)C(=C1CCCCC1)C(F)(F)C1=CN=CN=C1
C23H23ClF2N2
null
null
5-{2-[2-chloro-4-(pent-1-yn-1-yl)phenyl]-2-cyclohexylidene-1,1-difluoroethyl}pyrimidine
null
null
null