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chemical-structure

Dataset card Data Studio Files
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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/C10H5Cl2NO2/c11-7-3-1-2-6(4-7)8-5-9(10(12)14)15-13-8/h1-5H
BJFBRFSNKSIDKM-UHFFFAOYSA-N
ClC(=O)C1=CC(=NO1)C1=CC(Cl)=CC=C1
C10H5Cl2NO2
null
null
3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl chloride
null
null
null
InChI=1S/C19H16ClF3N2O5S/c1-19(2,3)30-18(27)29-13-12(16(26)25(4)24-14(13)20)11-9-7-8(28-17(22)23)5-6-10(9)31-15(11)21/h5-7,17H,1-4H3
BJFBXTPBHYZTLQ-UHFFFAOYSA-N
CN1N=C(Cl)C(OC(=O)OC(C)(C)C)=C(C2=C(F)SC3=CC=C(OC(F)F)C=C23)C1=O
C19H16ClF3N2O5S
null
null
tert-butyl 3-chloro-5-[5-(difluoromethoxy)-2-fluoro-1-benzothiophen-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C26H34FN3O2/c27-22-10-6-20(7-11-22)17-24-5-4-16-30(24)19-26(14-2-1-3-15-26)29-25(32)28-23-12-8-21(18-31)9-13-23/h6-13,24,31H,1-5,14-19H2,(H2,28,29,32)
BJFFSYBNOCPAIT-UHFFFAOYSA-N
OCC1=CC=C(NC(=O)NC2(CN3CCCC3CC3=CC=C(F)C=C3)CCCCC2)C=C1
C26H34FN3O2
null
null
1-[1-({2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclohexyl]-3-[4-(hydroxymethyl)phenyl]urea
null
null
null
InChI=1S/C13H12N2O4S2.C6H15N/c16-20(17,12-7-3-1-4-8-12)14-11-15-21(18,19)13-9-5-2-6-10-13;1-4-7(5-2)6-3/h1-11H,(H,14,15);4-6H2,1-3H3
BJFGDWKENHVUOE-UHFFFAOYSA-N
CCN(CC)CC.O=[S](=O)(NC=N[S](=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1
C19H27N3O4S2
null
null
N,N'-bis(benzenesulfonyl)methanimidamide; triethylamine
null
null
null
InChI=1S/C40H34N2/c1-23-15-24(2)18-29(17-23)27-7-9-31-33-11-12-34-32-10-8-28(30-19-25(3)16-26(4)20-30)22-38(32)42(6)36-14-13-35(39(33)40(34)36)41(5)37(31)21-27/h7-22H,1-6H3
BJFIAUVBVUNXEH-UHFFFAOYSA-N
CN1C2=CC=C3N(C)C4=CC(=CC=C4C4=CC=C(C5=CC=C(C=C15)C1=CC(C)=CC(C)=C1)C2=C34)C1=CC(C)=CC(C)=C1
C40H34N2
CC1=CC(=CC(=C1)C2=CC3=C(C=C2)C4=C5C(=CC=C6C5=C(C=C4)C7=C(N6C)C=C(C=C7)C8=CC(=CC(=C8)C)C)N3C)C
null
5,16-bis(3,5-dimethylphenyl)-8,13-dimethyl-8,13-diazahexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹⁴,¹⁹.0²⁰,²⁴]tetracosa-1(22),2,4,6,9,11,14,16,18,20,23-undecaene
{"alternativeParents":["CHEMONTID:0000100","CHEMONTID:0000274","CHEMONTID:0000023","CHEMONTID:0002566","CHEMONTID:0004209","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002348","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C22H19BrN4O/c1-2-28-18-8-3-5-14(11-18)15-9-10-20-19(12-15)21(27-22(24)26-20)25-17-7-4-6-16(23)13-17/h3-13H,2H2,1H3,(H3,24,25,26,27)
BJFIFPNSBGLHIF-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C2=CC3=C(C=C2)N=C(N=C3NC4=CC(=CC=C4)Br)N
C22H19BrN4O
CCOC1=CC=CC(=C1)C2=CC3=C(C=C2)N=C(N=C3NC4=CC(=CC=C4)Br)N
4-N-(3-bromophenyl)-6-(3-ethoxyphenyl)quinazoline-2,4-diamine
N4-(3-bromophenyl)-6-(3-ethoxyphenyl)quinazoline-2,4-diamine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001098","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","...
{"us":3,"wo":1}
null
InChI=1S/C37H60N2O6/c1-24(40)39-22-30(42)45-23-34(5)27-11-14-36(7)28(33(27,4)13-12-29(34)41)10-9-25-26-21-32(2,3)15-17-37(26,18-16-35(25,36)6)31(43)38-19-20-44-8/h9,26-29,41H,10-23H2,1-8H3,(H,38,43)(H,39,40)/t26-,27+,28+,29-,33-,34-,35+,36+,37-/m0/s1
BJFJWBNRXKBQDK-NJDIOTJMSA-N
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COC(=O)CNC(C)=O)[C@]3([H])CC[C@@]12C)C(=O)NCCOC
C37H60N2O6
[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(O)C(C)(COC(=O)CNC(C)=O)C3([H])CCC12C)C(=O)NCCOC
null
[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-8a-[(2-methoxyethyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl]methyl 2-acetamidoacetate
null
null
null
InChI=1S/C29H18F2O.3CO.Fe/c30-23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(29(27)32)22-13-17-24(31)18-14-22;3*1-2;/h1-18H;;;;
BJFOGCLKNUGXNA-UHFFFAOYSA-N
C1=C([C]23=[C]4(C([C]5(C6=CC=C(F)C=C6)=[C]2(C2=CC=CC=C2)[Fe]345(C#[O])(C#[O])C#[O])=O)C2=CC=C(F)C=C2)C=CC=C1 |c:11,18,20,39,42,44,t:0,6,8,16,34,36,(8.52,.77,;8.52,2.31,;7.29,3.02,;5.13,3.02,;4.5,5.02,;6.28,6.34,;6.28,7.76,;4.95,8.53,;4.95,10.07,;6.28,10.84,;6.28,12.26,;7.61,10.07,;7.61,8.53,;7.98,5.02,;9.21,5.74,;9.21,...
C32H18F2FeO4
C1=C([C]23=[C]4(C([C]5(C6=CC=C(F)C=C6)=[C]2(C2=CC=CC=C2)[Fe]345(C#[O])(C#[O])C#[O])=O)C2=CC=C(F)C=C2)C=CC=C1
null
4,6-bis(4-fluorophenyl)-1,1,1-tris(hydroxymethyl)-2,3-diphenyl-1-ferratetracyclo[2.2.0.0¹,³.0²,⁶]hexa-2(6),3-dien-5-one
null
null
null
InChI=1S/C51H31N3/c1-2-10-32(11-3-1)33-20-23-38(24-21-33)53-43-18-6-5-17-41(43)49-50-45(53)31-37-14-8-12-35-22-25-42(48(50)46(35)37)47-40-16-4-7-19-44(40)54(51(47)49)39-15-9-13-36(30-39)34-26-28-52-29-27-34/h1-31H
BJFOXBDPVSGMFE-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C3N(C4=CC=CC=C4C3=C3C=CC4=C5C(=CC=C4)C=C1C2=C35)C1=CC(=CC=C1)C1=CC=NC=C1
C51H31N3
null
null
2-{[1,1'-biphenyl]-4-yl}-11-[3-(pyridin-4-yl)phenyl]-2,11-diazaoctacyclo[24.3.1.0³,⁸.0⁹,²⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁸.0²²,²⁷]triaconta-1(30),3,5,7,9,12,14,16,18,20,22(27),23,25,28-tetradecaene
null
null
null
InChI=1S/C29H33N3O7S/c1-19(2)18-25(29(35)36)30-40(37,38)22-11-9-21(10-12-22)31-14-16-32(17-15-31)28(34)26(33)24-13-8-20-6-4-5-7-23(20)27(24)39-3/h4-13,19,25,30H,14-18H2,1-3H3,(H,35,36)/t25-/m0/s1
BJFPGWHLYSWHKH-VWLOTQADSA-N
COC1=C(C=CC2=C1C=CC=C2)C(=O)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[S](=O)(=O)N[C@@H](CC(C)C)C(O)=O
C29H33N3O7S
null
null
(2S)-2-(4-{4-[2-(1-methoxynaphthalen-2-yl)-2-oxoacetyl]piperazin-1-yl}benzenesulfonamido)-4-methylpentanoic acid
null
null
null
InChI=1S/C23H22FN5OS/c1-14-9-20(25-12-16(14)3)18-11-19(24)22(10-15(18)2)31-13-17-7-5-6-8-21(17)29-23(30)28(4)26-27-29/h5-12H,13H2,1-4H3
BJFWWQUJHJMWRI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(C)=C2)C2=CC(C)=C(C)C=N2)C=CC=C1
C23H22FN5OS
null
null
1-[2-({[4-(4,5-dimethylpyridin-2-yl)-2-fluoro-5-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C55H69N13O17/c1-27(2)47(55(85)66-40(19-32-22-57-26-61-32)51(81)67-42(25-69)53(83)65-41(20-44(74)75)48(78)60-24-45(76)77)68-52(82)38(17-30-10-14-34(72)15-11-30)63-50(80)39(18-31-21-58-36-7-5-4-6-35(31)36)64-49(79)37(16-29-8-12-33(71)13-9-29)62-43(73)23-59-54(84)46(56)28(3)70/h4-15,21-22,26-28,37-42,46-47,58,69-...
BJGFCSQMYLZBSS-GZMCZQPYSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
C55H69N13O17
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-[(carboxymethyl)carbamoyl]propanoic acid
null
null
null
InChI=1S/C13H18ClF3N2O3S3/c1-5-12(9(23)22-4,25(20,21)7-6-13(15,16)17)11(2,3)8-18-10(14)24-19-8/h5-7H2,1-4H3
BJGJGDQWZNRCKK-UHFFFAOYSA-N
CCC(C(=S)OC)(C(C)(C)C1=NSC(Cl)=N1)[S](=O)(=O)CCC(F)(F)F
C13H18ClF3N2O3S3
CCC(C(=S)OC)(C(C)(C)C1=NSC(Cl)=N1)S(=O)(=O)CCC(F)(F)F
null
methyl 3-(5-chloro-1,2,4-thiadiazol-3-yl)-2-ethyl-3-methyl-2-(3,3,3-trifluoropropanesulfonyl)butanethioate
null
null
null
InChI=1S/C24H29ClFNS2/c1-4-9-18(3)23(10-5-2)29-24(27-22-14-7-6-13-21(22)25)15-16-28-20-12-8-11-19(26)17-20/h6-8,11-18,23H,4-5,9-10H2,1-3H3/b16-15-,27-24?
BJGKNOOVFXLYMI-NUAZKBJVSA-N
CCCC(C)C(CCC)SC(\C=C/SC1=CC(F)=CC=C1)=NC1=C(Cl)C=CC=C1
C24H29ClFNS2
null
null
(2Z)-N-(2-chlorophenyl)-3-[(3-fluorophenyl)sulfanyl]-1-[(5-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H26F6N2O4/c1-7-33-21(34)17(19(20(32-33)25(29,30)31)37-22(35)23(3,4)5)16-15-9-8-14(24(26,27)28)11-13(15)10-12(2)18(16)36-6/h8-9,11-12H,7,10H2,1-6H3
BJGLGVGWKGUBEG-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(OC)C(C)CC2=CC(=CC=C12)C(F)(F)F)C(F)(F)F
C25H26F6N2O4
null
null
1-ethyl-5-[2-methoxy-3-methyl-6-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C7H16N2O/c1-9(3-4-10-2)7-5-8-6-7/h7-8H,3-6H2,1-2H3
BJGOUFFXYDGHJR-UHFFFAOYSA-N
CN(CCOC)C1CNC1
C7H16N2O
CN(CCOC)C1CNC1
N-(2-methoxyethyl)-N-methylazetidin-3-amine
N-(2-methoxyethyl)-N-methylazetidin-3-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Tertiary aliphatic amine","Tertiary amine","Azetidine","Azacycle","Secondary amine","Ether","Secondary aliphatic amine","Dialkyl ether","Organic nitrogen co...
null
null
InChI=1S/C22H21F5N6O3S/c1-2-37(35,36)18-16(30-20-29-10-14(12-33(18)20)13-6-4-3-5-7-13)32-9-8-31-15(17(32)34)11-28-19(31)21(23,24)22(25,26)27/h8-13H,2-7H2,1H3
BJGQKESCEQWISU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1CCCCC1)N1C=CN2C(=CN=C2C(F)(F)C(F)(F)F)C1=O
C22H21F5N6O3S
null
null
7-[6-cyclohexyl-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,5-a]pyrazin-8-one
null
null
null
InChI=1S/C15H21N3O2/c19-14-12-5-4-6-13(12)16-15-18(14)10-11(20-15)9-17-7-2-1-3-8-17/h11H,1-10H2
BJGRETSNFPZKNQ-UHFFFAOYSA-N
C1CCN(CC1)CC2CN3C(=O)C4=C(CCC4)N=C3O2
C15H21N3O2
C1CCN(CC1)CC2CN3C(=O)C4=C(CCC4)N=C3O2
11-(piperidin-1-ylmethyl)-10-oxa-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
11-[(piperidin-1-yl)methyl]-10-oxa-1,8-diazatricyclo[7.3.0.0³,⁷]dodeca-3(7),8-dien-2-one
null
null
null
InChI=1S/C14H20O3/c1-2-6-13(15)14(16)9-10-17-11-12-7-4-3-5-8-12/h2-5,7-8,13-16H,1,6,9-11H2/t13-,14+/m1/s1
BJGRZMFSANUMDD-KGLIPLIRSA-N
O[C@@H](CCOCC1=CC=CC=C1)[C@H](O)CC=C
C14H20O3
OC(CCOCC1=CC=CC=C1)C(O)CC=C
null
(3S,4R)-1-(benzyloxy)hept-6-ene-3,4-diol
null
null
null
InChI=1S/2C12H13ClO5.Ca.2K/c2*1-2-5-18-7-3-4-9(13)8(6-7)10(11(14)15)12(16)17;;;/h2*3-4,6,10H,2,5H2,1H3,(H,14,15)(H,16,17);;;
BJGSETALJKQAOS-UHFFFAOYSA-N
[K].[K].CCCOC1=CC=C(Cl)C(=C1)C(C(O)=O)C(O)=O.CCCOC1=CC=C(Cl)C(=C1)C(C(O)=O)C(O)=O.[Ca]
C24H26CaCl2K2O10
null
null
bis(2-(2-chloro-5-propoxyphenyl)propanedioic acid) calcium dipotassium
null
null
null
InChI=1S/C14H14Cl2N2O3/c1-7(2)21-13(20)18-11-6-9(16)8(15)5-10(11)17-12(19)14(18,3)4/h5-6H,1H2,2-4H3,(H,17,19)
BJGWDXZRCPXQHK-UHFFFAOYSA-N
CC(=C)OC(=O)N1C2=CC(Cl)=C(Cl)C=C2NC(=O)C1(C)C
C14H14Cl2N2O3
null
null
prop-1-en-2-yl 6,7-dichloro-2,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
null
null
null
InChI=1S/C10H19N2.ClH/c1-5-9(2)8-12-7-6-11(4)10(12)3;/h6-7,9H,5,8H2,1-4H3;1H/q+1;/p-1/t9-;/m0./s1
BJHFAKYAYMEDFI-FVGYRXGTSA-M
[Cl-].CC[C@H](C)C[N+]1=C(C)N(C)C=C1
C10H19ClN2
null
null
1,2-dimethyl-3-[(2S)-2-methylbutyl]-1H-imidazol-3-ium chloride
null
null
null
InChI=1S/C7H10O2/c1-5-4-9-6(8)7(5,2)3/h1,4H2,2-3H3
BJHFVXGTXUUQPN-UHFFFAOYSA-N
CC1(C)C(=C)COC1=O
C7H10O2
CC1(C(=C)COC1=O)C
3,3-dimethyl-4-methylideneoxolan-2-one
3,3-dimethyl-4-methylideneoxolan-2-one
null
null
null
InChI=1S/C10H15.C7H7O.Fe/c1-6-7(2)9(4)10(5)8(6)3;1-6-3-2-4-7(6)5-8;/h1-5H3;2-5H,1H3;/q2*-1;+2
BJHGQMALRPBILY-UHFFFAOYSA-N
[C-]12([C]3(C)=[C]4(C)[C]5(=[C]1(C)[Fe++]23451234[CH]5=[CH]1[CH]2=[C]3([C-]45C=O)C)C)C
C17H22FeO
[C-]12([C]3(C)=[C]4(C)[C]5(=[C]1(C)[Fe++]23451234[CH]5=[CH]1[CH]2=[C]3([C-]45C=O)C)C)C
null
6'-formyl-2,3,4,5,5',6-hexamethyl-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/C22H20Cl2N4O2S2/c1-12-6-5-7-18(28-22(29)27(3)25-26-28)15(12)10-30-19-9-16(23)14(8-17(19)24)21-13(2)32-11-20(21)31-4/h5-9,11H,10H2,1-4H3
BJHIZKFSOQVFNW-UHFFFAOYSA-N
CSC1=CSC(C)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1Cl
C22H20Cl2N4O2S2
null
null
1-[2-({2,5-dichloro-4-[2-methyl-4-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H30N2O6S2/c1-37-27-29-14-20(26(34)30(27)18-9-11-28(12-10-18)35-15-21(31)36-28)24(33)22-23(32)16-7-8-17(13-16)25(22)38-19-5-3-2-4-6-19/h2-6,14,16-18,25,32H,7-13,15H2,1H3
BJHSUWDJRDQZMH-UHFFFAOYSA-N
CSC1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)C(=O)N1C1CCC2(CC1)OCC(=O)O2
C28H30N2O6S2
null
null
5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-(methylsulfanyl)-3-{2-oxo-1,4-dioxaspiro[4.5]decan-8-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C27H23ClF3NO4/c1-14(33)36-25-12-27(2,3)11-24(35)26(25)23(34)10-17(18-9-16(29)5-7-21(18)30)19(13-32)15-4-6-22(31)20(28)8-15/h4-9,17,19H,10-12H2,1-3H3/t17-,19+/m0/s1
BJHVHSCPUHRFJR-PKOBYXMFSA-N
CC(=O)OC1=C(C(=O)C[C@H]([C@H](C#N)C2=CC(Cl)=C(F)C=C2)C2=C(F)C=CC(F)=C2)C(=O)CC(C)(C)C1
C27H23ClF3NO4
null
null
2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-4-cyano-3-(2,5-difluorophenyl)butanoyl]-5,5-dimethyl-3-oxocyclohex-1-en-1-yl acetate
null
null
null
InChI=1S/C12H10BrF6N3OS/c1-7(9-6-21-8(4-20)5-22-9)11(13,16)24(23)3-2-10(14,15)12(17,18)19/h5-7H,2-3H2,1H3
BJHXVFBJSHZCAK-UHFFFAOYSA-N
CC(C1=NC=C(N=C1)C#N)C(F)(Br)[S](=O)CCC(F)(F)C(F)(F)F
C12H10BrF6N3OS
null
null
5-[1-bromo-1-fluoro-1-(3,3,4,4,4-pentafluorobutanesulfinyl)propan-2-yl]pyrazine-2-carbonitrile
null
null
null
InChI=1S/C36H38N4O3/c1-27(28-14-5-2-6-15-28)36(42)43-40-25-21-31(38-22-11-12-23-38)26-33(40)39-24-13-20-32(39)35(41)37-34(29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-10,14-19,21,25-27,32,34H,11-13,20,22-24H2,1H3/p+1/t27?,32-/m0/s1
BJHYNTMLUNHJHF-YCUNKVRLSA-O
CC(C(=O)O[N+]1=CC=C(C=C1N1CCC[C@H]1C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1)C1=CC=CC=C1
C36H39N4O3
null
null
2-[(2S)-2-[(diphenylmethyl)carbamoyl]pyrrolidin-1-yl]-1-[(2-phenylpropanoyl)oxy]-4-(pyrrolidin-1-yl)pyridin-1-ium
null
null
null
InChI=1S/C25H40N2O2.ClH/c1-6-7-26-8-10-27(11-9-26)21-15-23-22(28-12-13-29-23)14-20(21)19-16-24(2,3)18-25(4,5)17-19;/h14-15,19H,6-13,16-18H2,1-5H3;1H
BJIATHRYFXKKDD-UHFFFAOYSA-N
CCCN1CCN(CC1)C2=CC3=C(C=C2C4CC(CC(C4)(C)C)(C)C)OCCO3.Cl
C25H41ClN2O2
CCCN1CCN(CC1)C2=CC3=C(C=C2C4CC(CC(C4)(C)C)(C)C)OCCO3.Cl
1-propyl-4-[7-(3,3,5,5-tetramethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-yl]piperazine;hydrochloride
1-propyl-4-[7-(3,3,5,5-tetramethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-yl]piperazine hydrochloride
null
{"ep":1,"no":1,"us":3}
null
InChI=1S/C11H20O2S/c1-10(2)8(6-9(12)13-5)7-14-11(10,3)4/h8H,6-7H2,1-5H3
BJIBEUKZASWNBU-UHFFFAOYSA-N
CC1(C(CSC1(C)C)CC(=O)OC)C
C11H20O2S
CC1(C(CSC1(C)C)CC(=O)OC)C
methyl 2-(4,4,5,5-tetramethylthiolan-3-yl)acetate
methyl 2-(4,4,5,5-tetramethylthiolan-3-yl)acetate
null
null
null
InChI=1S/C14H15N7O2/c1-9-14(10(2)21(19-9)8-13(22)23-3)18-16-11-4-6-12(7-5-11)17-20-15/h4-7H,8H2,1-3H3
BJIBRZLIYMNHDN-UHFFFAOYSA-N
COC(=O)CN1N=C(C)C(N=NC2=CC=C(C=C2)N=[N+]=[N-])=C1C
C14H15N7O2
null
null
methyl 2-{4-[2-(4-azidophenyl)diazen-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetate
null
null
null
InChI=1S/C24H23BrN2O4/c1-7-14-12-13-15-16(10-9-11-17(15)25)19(14)20-21(30-23(29)31-24(3,4)5)18(8-2)26-27(6)22(20)28/h1,9-13H,8H2,2-6H3
BJIHNPGYQBIRFF-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(=O)OC(C)(C)C)C1=C(C=CC2=C1C=CC=C2Br)C#C
C24H23BrN2O4
null
null
5-(5-bromo-2-ethynylnaphthalen-1-yl)-3-ethyl-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C17H17IN4OS/c1-23-10-9-22-16(13-6-4-8-19-11-13)20-21-17(22)24-12-14-5-2-3-7-15(14)18/h2-8,11H,9-10,12H2,1H3
BJIHQKFJQAWZGR-UHFFFAOYSA-N
COCCN1C(SCC2=C(I)C=CC=C2)=NN=C1C1=CN=CC=C1
C17H17IN4OS
null
null
3-(5-{[(2-iodophenyl)methyl]sulfanyl}-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)pyridine
null
null
null
InChI=1S/C23H29FN2O4/c1-12-9-8-10-16(24)17(12)18-20(30-22(29)23(5,6)7)19-14(3)25(15(4)27)11-13(2)26(19)21(18)28/h8-10,13-14,19H,11H2,1-7H3
BJIHYYPGIGJEIP-UHFFFAOYSA-N
CC1CN(C(C)C2N1C(=O)C(=C2OC(=O)C(C)(C)C)C1=C(C)C=CC=C1F)C(C)=O
C23H29FN2O4
null
null
2-acetyl-7-(2-fluoro-6-methylphenyl)-1,4-dimethyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C29H26Br2N6O3S/c30-27-33-28(31)37(34-27)16-25(38)36-11-8-19(9-12-36)26-32-23(17-41-26)22-15-29(40-35-22)10-13-39-24-7-6-20(14-21(24)29)18-4-2-1-3-5-18/h1-7,14,17,19H,8-13,15-16H2/t29-/m1/s1
BJINXVIMNIIIMT-GDLZYMKVSA-N
BrC1=NN(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NO[C@@]3(C2)CCOC2=CC=C(C=C32)C2=CC=CC=C2)C(Br)=N1
C29H26Br2N6O3S
null
null
2-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-1-(4-{4-[(4S)-6-phenyl-2,3-dihydro-3'H-spiro[1-benzopyran-4,2'-[1,5]oxazol]-4'-yl]-1,3-thiazol-2-yl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C17H13IN6O3S/c1-2-28(26,27)15-6-12(24-9-19-8-22-24)7-20-16(15)23-10-21-14-5-11(18)3-4-13(14)17(23)25/h3-10H,2H2,1H3
BJISTTPIJRTETD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC=N1)N1C=NC2=CC(I)=CC=C2C1=O
C17H13IN6O3S
null
null
3-[3-(ethanesulfonyl)-5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]-7-iodo-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H21ClN8OS/c1-3-18-29-19(13-5-4-6-15(11-13)23-31-32-24(26)35-23)20(30-18)22(34)28-17-8-7-14(12-16(17)25)21-27-9-10-33(21)2/h4-12H,3H2,1-2H3,(H2,26,32)(H,28,34)(H,29,30)
BJIWUJUVIZIIGD-UHFFFAOYSA-N
CCC1=NC(C(=O)NC2=C(Cl)C=C(C=C2)C2=NC=CN2C)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)S1
C24H21ClN8OS
null
null
5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-chloro-4-(1-methyl-1H-imidazol-2-yl)phenyl]-2-ethyl-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C23H20ClF3O3/c1-11-7-16(30-18-6-5-15(10-17(18)24)23(25,26)27)8-12(2)19(11)20-21(28)13-3-4-14(9-13)22(20)29/h5-8,10,13-14,28H,3-4,9H2,1-2H3
BJIYZUKADKHUEI-UHFFFAOYSA-N
CC1=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=CC(C)=C1C1=C(O)C2CCC(C2)C1=O
C23H20ClF3O3
null
null
3-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2,6-dimethylphenyl}-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C9H14O5/c1-5(10)11-6-4-9(2,3)8-7(6)12-14-13-8/h6-8H,4H2,1-3H3/t6-,7-,8-/m0/s1
BJJDXZCCVQFTKH-FXQIFTODSA-N
[H][C@@]12OOO[C@]1([H])C(C)(C)C[C@@H]2OC(C)=O
C9H14O5
[H]C12OOOC1([H])C(C)(C)CC2OC(C)=O
null
(3aS,4S,6aR)-6,6-dimethyl-tetrahydro-3aH-cyclopenta[d][1,2,3]trioxol-4-yl acetate
null
null
null
InChI=1S/C32H24F12/c33-29(34,35)24-7-21(8-25(11-24)30(36,37)38)19-4-20(22-9-26(31(39,40)41)12-27(10-22)32(42,43)44)6-23(5-19)28-13-16-1-17(14-28)3-18(2-16)15-28/h4-12,16-18H,1-3,13-15H2
BJJGCGYOEDFIET-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
C32H24F12
null
null
1-{5-[3,5-bis(trifluoromethyl)phenyl]-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl}adamantane
null
null
null
InChI=1S/C25H20F3N7O4S/c1-2-40(37,38)24-23(32-21-8-18(12-31-35(21)24)39-17-4-3-7-29-11-17)19-14-33(16-5-6-16)22(9-20(19)36)34-13-15(10-30-34)25(26,27)28/h3-4,7-14,16H,2,5-6H2,1H3
BJJGJOBYFWFPSI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(OC3=CN=CC=C3)C=NN12)C1=CN(C2CC2)C(=CC1=O)N1C=C(C=N1)C(F)(F)F
C25H20F3N7O4S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-7-(pyridin-3-yloxy)imidazo[1,2-b]pyridazin-2-yl]-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C8H18N2O2/c1-3-5-7-9-10(11)12-8-6-4-2/h3-8H2,1-2H3
BJJHWNQAJOETKJ-UHFFFAOYSA-N
CCCCN=[N+]([O-])OCCCC
C8H18N2O2
CCCCN=[N+]([O-])OCCCC
butoxy-butylimino-oxidoazanium
(butoxy-oxo-λ⁵-azanylidene)(butyl)amine
null
null
null
InChI=1S/C21H18N4O5S2/c1-2-30-20(27)16-12-31-21(23-16)25-19(26)17(18(24-25)14-6-4-3-5-7-14)13-8-10-15(11-9-13)32(22,28)29/h3-12,26H,2H2,1H3,(H2,22,28,29)
BJJICSJBROOADR-UHFFFAOYSA-N
CCOC(=O)C1=CSC(=N1)N1N=C(C(=C1O)C1=CC=C(C=C1)[S](N)(=O)=O)C1=CC=CC=C1
C21H18N4O5S2
null
null
ethyl 2-[5-hydroxy-3-phenyl-4-(4-sulfamoylphenyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C16H20F3NO4/c1-23-14(21)13(9-5-6-10-16(17,18)19)20-15(22)24-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,20,22)/t13-/m1/s1
BJJJJIXQWVIEKB-CYBMUJFWSA-N
COC(=O)[C@@H](CCCCC(F)(F)F)NC(=O)OCC1=CC=CC=C1
C16H20F3NO4
null
null
methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-7,7,7-trifluoroheptanoate
null
null
null
InChI=1S/C14H10I2N2/c1-10-6-7-14(12(16)8-10)18-9-17-13-5-3-2-4-11(13)15/h2-8H,1H3
BJJNCUSUOBVHPB-UHFFFAOYSA-N
CC1=CC(I)=C(C=C1)N=C=NC1=C(I)C=CC=C1
C14H10I2N2
null
null
N-(2-iodo-4-methylphenyl)-N'-(2-iodophenyl)methanediimine
null
null
null
InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28+/m0/s1
BJJOMMAJAORXGV-WYNJNVBPSA-N
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)OC2=CC=C(N[S](C)(=O)=O)C=C2C1=O
C30H49N3O7S
CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(C)CO)C)CN(C)C(=O)C3CCCCC3
N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide
N-{[(2S,8S,9S)-11-[(2R)-1-hydroxypropan-2-yl]-14-methanesulfonamido-2,9-dimethyl-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-8-yl]methyl}-N-methylcyclohexanecarboxamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004150","CHEMONTID:0000286","CHEMONTID:0001831","CHEMONTID:0004557","CHEMONTID:000394...
null
null
InChI=1S/C18H33NO2Si/c1-17(2,3)22(6,7)20-13-9-11-15-10-8-12-19(15)14-16-18(4,5)21-16/h8,10,12,16H,9,11,13-14H2,1-7H3
BJJROYVJSZUEAA-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCCCC1=CC=CN1CC1OC1(C)C
C18H33NO2Si
null
null
2-{3-[(tert-butyldimethylsilyl)oxy]propyl}-1-[(3,3-dimethyloxiran-2-yl)methyl]-1H-pyrrole
null
null
null
InChI=1S/3CO.H2O.W/c3*1-2;;/h;;;1H2;/q;;;;-1/p+1
BJJUFNLUBCGRRU-UHFFFAOYSA-O
[H+].[OH2][W-](C#[O])(C#[O])C#[O]
C3H3O4W
null
null
hydrogen hydroxytris(hydroxymethyl)tungstenuide
null
null
null
InChI=1S/C25H23F6N3O4S/c1-4-39(36,37)21-10-18(33(2)17-5-6-17)12-32-23(21)34-13-20(38-3)19(11-22(34)35)14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-13,17H,4-6H2,1-3H3
BJJVUWBXAQZQFB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N(C)C1CC1)N1C=C(OC)C(=CC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C25H23F6N3O4S
null
null
4-[3,5-bis(trifluoromethyl)phenyl]-5'-[cyclopropyl(methyl)amino]-3'-(ethanesulfonyl)-5-methoxy-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C36H30N4O5S2/c1-3-45-35(41)34-31-22-15-24-9-7-8-12-30(24)33(31)37-40(34)27-16-20-29(21-17-27)47(42,43)38-36-39(26-10-5-4-6-11-26)32(23-46-36)25-13-18-28(44-2)19-14-25/h4-14,16-21,23H,3,15,22H2,1-2H3
BJJWSMBJPGQFOF-UHFFFAOYSA-N
CCOC(=O)C1=C2CCC3=CC=CC=C3C2=NN1C1=CC=C(C=C1)[S](=O)(=O)N=C1SC=C(N1C1=CC=CC=C1)C1=CC=C(OC)C=C1
C36H30N4O5S2
CCOC(=O)C1=C2CCC3=CC=CC=C3C2=NN1C1=CC=C(C=C1)S(=O)(=O)N=C1SC=C(N1C1=CC=CC=C1)C1=CC=C(OC)C=C1
null
ethyl 2-(4-{[4-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]sulfamoyl}phenyl)-2H,4H,5H-benzo[g]indazole-3-carboxylate
null
null
null
InChI=1S/C11H8BrClN4/c12-9-3-1-8(2-4-9)6-16-17-11-5-10(13)14-7-15-11/h1-7H,(H,14,15,17)
BJJXNGMRMQQGAM-UHFFFAOYSA-N
ClC1=CC(NN=CC2=CC=C(Br)C=C2)=NC=N1
C11H8BrClN4
null
null
4-{2-[(4-bromophenyl)methylidene]hydrazin-1-yl}-6-chloropyrimidine
null
null
null
InChI=1S/C27H25N9O/c1-15-13-36(14-31-15)22-5-6-29-24-19(22)9-21(33-24)23-20-8-17(11-30-25(20)35-34-23)16-7-18(12-28-10-16)32-26(37)27(2,3)4/h5-14H,1-4H3,(H,29,33)(H,32,37)(H,30,34,35)
BJKCIUOTGPIJLZ-UHFFFAOYSA-N
CC1=CN(C=N1)C2=C3C=C(NC3=NC=C2)C4=C5C=C(C=NC5=NN4)C6=CC(=CN=C6)NC(=O)C(C)(C)C
C27H25N9O
CC1=CN(C=N1)C2=C3C=C(NC3=NC=C2)C4=C5C=C(C=NC5=NN4)C6=CC(=CN=C6)NC(=O)C(C)(C)C
2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]propanamide
2,2-dimethyl-N-(5-{3-[4-(4-methyl-1H-imidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl}pyridin-3-yl)propanamide
null
null
null
InChI=1S/C31H28Cl2N4O2/c32-26-14-23(15-27(33)18-26)13-21-8-10-37(11-9-21)20-25-17-24(30-5-2-12-39-30)6-7-29(25)36-31(38)35-28-4-1-3-22(16-28)19-34/h1-7,12,14-18,21H,8-11,13,20H2,(H2,35,36,38)
BJKFQYGAIWMDBL-UHFFFAOYSA-N
ClC1=CC(CC2CCN(CC3=C(NC(=O)NC4=CC(=CC=C4)C#N)C=CC(=C3)C3=CC=CO3)CC2)=CC(Cl)=C1
C31H28Cl2N4O2
null
null
1-(3-cyanophenyl)-3-[2-({4-[(3,5-dichlorophenyl)methyl]piperidin-1-yl}methyl)-4-(furan-2-yl)phenyl]urea
null
null
null
InChI=1S/C19H22N.3C6H5.Sn/c1-15-9-11-17(12-10-15)16(2)13-18-7-5-6-8-19(18)14-20(3)4;3*1-2-4-6-5-3-1;/h5-12H,14H2,1-4H3;3*1-5H;
BJKKNYJPCLLEHX-UHFFFAOYSA-N
CN(C)CC1=C(C=CC=C1)C(=C(\C)C1=CC=C(C)C=C1)\[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:6,8,19,25,27,32,34,39,41,t:4,14,16,23,30,37,(1.81,7.64,;3.14,8.41,;3.14,9.95,;4.48,7.64,;5.81,8.41,;7.14,7.64,;8.48,8.41,;8.48,9.95,;7.14,10.72,;5.81,9.95,;7.14,6.1,;8.48,5.33,;8.48,3.79,;9.81,6.1,;9.81,7.64,;11.15,8.41,;12.48,7.64,...
C37H37NSn
CN(C)CC1=C(C=CC=C1)C(=C(C)C1=CC=C(C)C=C1)[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
dimethyl({2-[(1E)-2-(4-methylphenyl)-1-(triphenylstannyl)prop-1-en-1-yl]phenyl}methyl)amine
null
null
null
InChI=1S/C17H24N2O2Si/c1-14(20)18-10-9-15-13-19(21-11-12-22(2,3)4)17-8-6-5-7-16(15)17/h5-10,13H,11-12H2,1-4H3,(H,18,20)/b10-9-
BJKNYWMUXPREOM-KTKRTIGZSA-N
CC(=O)N\C=C/C1=CN(OCC[Si](C)(C)C)C2=CC=CC=C12
C17H24N2O2Si
CC(=O)NC=CC1=CN(OCC[Si](C)(C)C)C2=CC=CC=C12
null
N-[(Z)-2-{1-[2-(trimethylsilyl)ethoxy]-1H-indol-3-yl}ethenyl]acetamide
null
null
null
InChI=1S/C12H12BrF3/c1-9(13)3-2-4-10-5-7-11(8-6-10)12(14,15)16/h5-8H,1-4H2
BJKOIYGBRWEXNV-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CCCC(Br)=C)C=C1
C12H12BrF3
null
null
1-(4-bromopent-4-en-1-yl)-4-(trifluoromethyl)benzene
null
null
null
InChI=1S/C24H20F3N5O3S/c1-4-14-6-5-7-19(32-23(33)31(2)29-30-32)16(14)12-34-20-9-8-15(10-18(20)24(25,26)27)17-13-35-21(11-28)22(17)36-3/h5-10,13H,4,12H2,1-3H3
BJKPATAHUKOQDH-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=COC(C#N)=C1SC)C(F)(F)F
C24H20F3N5O3S
null
null
4-(4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-(trifluoromethyl)phenyl)-3-(methylsulfanyl)furan-2-carbonitrile
null
null
null
InChI=1S/C24H32/c1-3-5-6-8-20-11-14-24-18-23(16-15-22(24)17-20)21-12-9-19(7-4-2)10-13-21/h9-14,17,23H,3-8,15-16,18H2,1-2H3
BJKQHSVNJTYOMZ-UHFFFAOYSA-N
CCCCCC1=CC=C2CC(CCC2=C1)C1=CC=C(CCC)C=C1
C24H32
null
null
6-pentyl-2-(4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
null
null
null
InChI=1S/C35H44N4O5S/c1-34(2,36)33(41)37-30(24-44-23-25-13-7-5-8-14-25)32(40)38(3)22-29-31(28-18-17-26-15-9-10-16-27(26)21-28)45(42,43)39(4)35(29)19-11-6-12-20-35/h5,7-10,13-18,21,30H,6,11-12,19-20,22-24,36H2,1-4H3,(H,37,41)/t30-/m1/s1
BJKSXUGUBIRIDY-SSEXGKCCSA-N
CN(CC1=C(C2=CC3=C(C=CC=C3)C=C2)[S](=O)(=O)N(C)C11CCCCC1)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N
C35H44N4O5S
null
null
(2R)-2-(2-amino-2-methylpropanamido)-3-(benzyloxy)-N-methyl-N-{[1-methyl-3-(naphthalen-2-yl)-2,2-dioxo-2λ⁶-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl}propanamide
null
null
null
InChI=1S/C21H17ClN8O3/c1-10-26-6-7-30(10)15-5-3-12(9-27-15)28-21(32)16-17(29-33-18(16)20(25)31)11-2-4-14(22)13(8-11)19(23)24/h2-9H,1H3,(H3,23,24)(H2,25,31)(H,28,32)
BJKTXWCIFSJRCO-UHFFFAOYSA-N
CC1=NC=CN1C1=NC=C(NC(=O)C2=C(ON=C2C2=CC(C(N)=N)=C(Cl)C=C2)C(N)=O)C=C1
C21H17ClN8O3
null
null
3-(3-carbamimidoyl-4-chlorophenyl)-N4-[6-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]-1,2-oxazole-4,5-dicarboxamide
null
null
null
InChI=1S/C27H31NO8S/c1-12-8-26-11-15-20-25(2)9-14(35-23(30)13-6-4-3-5-7-13)10-27(20)21(26)19(36-37(32,33)34)16(12)18(29)17(26)22(27)28(15)24(25)31/h3-7,14-22,24,29,31H,1,8-11H2,2H3,(H,32,33,34)/t14-,15-,16+,17+,18-,19+,20+,21+,22+,24+,25+,26-,27-/m0/s1
BJKUBIKMAFNFRZ-AYBYCZFSSA-N
[H][C@@]12C[C@@]34CC(=C)[C@]5([H])[C@H](O)[C@]3([H])[C@@]3([H])N1[C@H](O)[C@]1(C)C[C@@H](C[C@@]3([C@]4([H])[C@@H]5O[S](O)(=O)=O)[C@]21[H])OC(=O)C1=CC=CC=C1
C27H31NO8S
null
null
[(1S,3R,5R,6R,8R,9S,10R,11R,14R,16S,17S,18R,19S)-3-(benzoyloxy)-6,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl]oxidanesulfonic acid
null
null
null
InChI=1S/C27H33N3O3/c1-18-19(2)26-24(20(3)25(18)32-21(4)31)12-14-27(5,33-26)13-6-15-28-22-8-10-23(11-9-22)30-17-7-16-29-30/h7-11,16-17,28H,6,12-15H2,1-5H3
BJLADKXMADODGS-UHFFFAOYSA-N
CC(=O)OC1=C(C)C(C)=C2OC(C)(CCCNC3=CC=C(C=C3)N3C=CC=N3)CCC2=C1C
C27H33N3O3
CC(=O)OC1=C(C)C(C)=C2OC(C)(CCCNC3=CC=C(C=C3)N3C=CC=N3)CCC2=C1C
null
2,5,7,8-tetramethyl-2-(3-{[4-(1H-pyrazol-1-yl)phenyl]amino}propyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
null
null
null
InChI=1S/C21H17BrF3N7O2/c1-11(2)13-5-4-6-16(32-21(33)30(3)28-29-32)14(13)10-34-17-8-7-12(9-15(17)22)31-19(18(23)24)26-20(25)27-31/h4-9,18H,1,10H2,2-3H3
BJLCFEXQRNNDJD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)N2N=C(F)N=C2C(F)F)C(=CC=C1)C(C)=C
C21H17BrF3N7O2
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)N2N=C(F)N=C2C(F)F)C(=CC=C1)C(C)=C
null
1-[2-({2-bromo-4-[5-(difluoromethyl)-3-fluoro-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H29FN4O3S/c1-5-18-8-7-9-19(6-2)24(18)28-26(32)30-29-25(20-10-14-22(27)15-11-20)21-12-16-23(17-13-21)31(3)35(4,33)34/h7-17H,5-6H2,1-4H3,(H2,28,30,32)/b29-25-
BJLMSVMIVCWRFY-GNVQSUKOSA-N
CCC1=CC=CC(CC)=C1NC(=O)N\N=C(\C1=CC=C(F)C=C1)C1=CC=C(C=C1)N(C)[S](C)(=O)=O
C26H29FN4O3S
CCC1=CC=CC(CC)=C1NC(=O)NN=C(C1=CC=C(F)C=C1)C1=CC=C(C=C1)N(C)S(C)(=O)=O
null
3-(2,6-diethylphenyl)-1-[(E)-[(4-fluorophenyl)[4-(N-methylmethanesulfonamido)phenyl]methylidene]amino]urea
null
null
null
InChI=1S/C22H22ClF3N8O6S/c1-11(32(5)20(35)12-6-13(23)8-14(7-12)41(39,40)22(24,25)26)17-18(34(37)38)19(27-2)30-33(17)16-9-15(28-10-29-16)21(36)31(3)4/h6-11H,1-5H3,(H,27,30)/t11-/m0/s1
BJLMVTCHGAPNQI-NSHDSACASA-N
CNC1=NN(C([C@H](C)N(C)C(=O)C2=CC(=CC(Cl)=C2)[S](=O)(=O)C(F)(F)F)=C1[N](=O)=O)C1=NC=NC(=C1)C(=O)N(C)C
C22H22ClF3N8O6S
null
null
6-{5-[(1S)-1-[1-(3-chloro-5-trifluoromethanesulfonylphenyl)-N-methylformamido]ethyl]-3-(methylamino)-4-nitro-1H-pyrazol-1-yl}-N,N-dimethylpyrimidine-4-carboxamide
null
null
null
InChI=1S/C19H19ClN2O2/c1-3-4-12-24-19(23)17-16(14-7-9-15(20)10-8-14)21-18-13(2)6-5-11-22(17)18/h5-11H,3-4,12H2,1-2H3
BJLNHGGSKXNLRY-UHFFFAOYSA-N
CCCCOC(=O)C1=C(N=C2N1C=CC=C2C)C1=CC=C(Cl)C=C1
C19H19ClN2O2
null
null
butyl 2-(4-chlorophenyl)-8-methylimidazo[1,2-a]pyridine-3-carboxylate
null
null
null
InChI=1S/C19H18ClN3O/c1-13-4-3-5-16(10-13)15-8-6-14(7-9-15)11-18(24)22-17-12-21-23(2)19(17)20/h3-10,12H,11H2,1-2H3,(H,22,24)
BJLQTWKFTHKEDN-UHFFFAOYSA-N
CN1N=CC(NC(=O)CC2=CC=C(C=C2)C2=CC(C)=CC=C2)=C1Cl
C19H18ClN3O
null
null
N-(5-chloro-1-methyl-1H-pyrazol-4-yl)-2-{3'-methyl-[1,1'-biphenyl]-4-yl}acetamide
null
null
null
InChI=1S/C30H24N4O5/c1-38-24-17-25(39-2)27-26(19-9-5-3-6-10-19)28(20-11-7-4-8-12-20)32-29(27)23(24)18-31-33-30(35)21-13-15-22(16-14-21)34(36)37/h3-18,32H,1-2H3,(H,33,35)/b31-18+
BJLVEGHLMOZONF-FDAWAROLSA-N
COC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=C(\C=N\NC(=O)C2=CC=C(C=C2)[N](=O)=O)C(OC)=C1
C30H24N4O5
COC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=C(C=NNC(=O)C2=CC=C(C=C2)N(=O)=O)C(OC)=C1
null
N'-[(1E)-(4,6-dimethoxy-2,3-diphenyl-1H-indol-7-yl)methylidene]-4-nitrobenzohydrazide
null
null
null
InChI=1S/C23H18N4S2/c1-14-10-18(29-3)12-21(25-14)23-26-20-9-8-17(28-2)11-19(20)22(27-23)16-6-4-15(13-24)5-7-16/h4-12H,1-3H3
BJLZRNRXUVOYOO-UHFFFAOYSA-N
CSC1=CC2=C(C=C1)N=C(N=C2C1=CC=C(C=C1)C#N)C1=CC(SC)=CC(C)=N1
C23H18N4S2
null
null
4-{2-[6-methyl-4-(methylsulfanyl)pyridin-2-yl]-6-(methylsulfanyl)quinazolin-4-yl}benzonitrile
null
null
null
InChI=1S/C18H14Cl3FN2O2/c1-24-16(10-5-3-4-6-13(10)22)15(18(21)23-24)17(25)14-11(19)7-9(26-2)8-12(14)20/h3-8,17,25H,1-2H3
BJMASRWQSRDMBI-UHFFFAOYSA-N
COC1=CC(Cl)=C(C(O)C2=C(N(C)N=C2Cl)C2=C(F)C=CC=C2)C(Cl)=C1
C18H14Cl3FN2O2
null
null
[3-chloro-5-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl](2,6-dichloro-4-methoxyphenyl)methanol
null
null
null
InChI=1S/C19H29ClO5S/c20-16-10-18(22)14(6-7-17(21)13-4-2-1-3-5-13)15(16)12-26-9-8-25-11-19(23)24/h13-18,21-22H,1-5,8-12H2,(H,23,24)/t14-,15-,16-,17-,18-/m1/s1
BJMFVMUSBZEWFF-DUQPFJRNSA-N
O[C@H](C#C[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1CSCCOCC(O)=O)C1CCCCC1
C19H29ClO5S
OC(C#CC1C(O)CC(Cl)C1CSCCOCC(O)=O)C1CCCCC1
null
2-[2-({[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-yn-1-yl]-3-hydroxycyclopentyl]methyl}sulfanyl)ethoxy]acetic acid
null
null
null
InChI=1S/C11H14N2O3S2/c14-7-4-8-13(7)9(10(15)16)11(18-8)17-5-6-2-1-3-12-6/h6,8,12H,1-5H2,(H,15,16)/t6-,8+/m1/s1
BJMFXHCDSPDZJY-SVRRBLITSA-N
[H][C@]12CC(=O)N1C(C(O)=O)=C(SC[C@H]1CCCN1)S2
C11H14N2O3S2
[H]C12CC(=O)N1C(C(O)=O)=C(SCC1CCCN1)S2
null
(5S)-7-oxo-3-({[(2R)-pyrrolidin-2-yl]methyl}sulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C16H12BrF4N3O4/c17-7-5-23-15(24-6-7)27-9-2-1-8(18)10-11(9)12(14(26)28-13(10)25)22-4-3-16(19,20)21/h1-2,5-6,12,14,22,26H,3-4H2
BJMGTKICFLJXHQ-UHFFFAOYSA-N
OC1OC(=O)C2=C(F)C=CC(OC3=NC=C(Br)C=N3)=C2C1NCCC(F)(F)F
C16H12BrF4N3O4
null
null
5-[(5-bromopyrimidin-2-yl)oxy]-8-fluoro-3-hydroxy-4-[(3,3,3-trifluoropropyl)amino]-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C22H30N2O3/c1-18-7-3-4-8-20(18)24-14-12-23(13-15-24)17-19(11-16-25)27-22-10-6-5-9-21(22)26-2/h3-10,19,25H,11-17H2,1-2H3
BJMGWPHKOKUXHA-UHFFFAOYSA-N
COC1=C(OC(CCO)CN2CCN(CC2)C2=C(C)C=CC=C2)C=CC=C1
C22H30N2O3
null
null
3-(2-methoxyphenoxy)-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-ol
null
null
null
InChI=1S/C25H46OSi/c1-17(2)19-11-12-24(7)13-14-25(8)16-21(18(3)15-20(25)22(19)24)26-27(9,10)23(4,5)6/h17,19-22H,3,11-16H2,1-2,4-10H3/t19-,20+,21+,22+,24+,25-/m0/s1
BJMKUJHOLSEWKL-GFRXJGNASA-N
[H][C@]12[C@@H](CC[C@]1(C)CC[C@@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)C[C@]21[H])C(C)C
C25H46OSi
[H]C12C(CCC1(C)CCC1(C)CC(O[Si](C)(C)C(C)(C)C)C(=C)CC21[H])C(C)C
[(1S,3aR,5aS,7R,9aR,9bR)-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-1,2,3,4,5,6,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy-tert-butyl-dimethylsilane
{[(1S,3aR,5aS,7R,9aR,9bR)-3a,5a-dimethyl-8-methylidene-1-(propan-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy}(tert-butyl)dimethylsilane
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001550","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0001550","substituents":["Se...
null
null
InChI=1S/C23H25Cl2NOS2/c1-16(14-17-6-3-7-17)29-22(26-19-9-4-8-18(24)15-19)12-13-28-23-20(25)10-5-11-21(23)27-2/h4-5,8-13,15-17H,3,6-7,14H2,1-2H3/b13-12+,26-22?
BJMLJZFCNSGGLZ-XJQFQRRGSA-N
COC1=C(S\C=C\C(SC(C)CC2CCC2)=NC2=CC(Cl)=CC=C2)C(Cl)=CC=C1
C23H25Cl2NOS2
null
null
(2E)-3-[(2-chloro-6-methoxyphenyl)sulfanyl]-N-(3-chlorophenyl)-1-[(1-cyclobutylpropan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H9F2N5O3S2/c1-27(23,24)8-5-19-15(20-6-8)25-10-3-2-9(14(16)17)22-12(10)13-11(4-18)26-7-21-13/h2-3,5-7,14H,1H3
BJMRSSVEFYYURR-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=C(C=C2)C(F)F)C2=C(SC=N2)C#N)N=C1
C15H9F2N5O3S2
null
null
4-[6-(difluoromethyl)-3-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridin-2-yl]-1,3-thiazole-5-carbonitrile
null
null
null
InChI=1S/C22H16F4N4O/c1-31-21-10-15(21)4-2-14-3-7-20(28-11-14)18(22(25,26)30-13-27-12-29-30)9-16-8-17(23)5-6-19(16)24/h3,5-9,11-13,15,21H,10H2,1H3
BJMVVQBCMJGPMJ-UHFFFAOYSA-N
COC1CC1C#CC1=CC=C(N=C1)C(=CC1=C(F)C=CC(F)=C1)C(F)(F)N1C=NC=N1
C22H16F4N4O
null
null
2-[1-(2,5-difluorophenyl)-3,3-difluoro-3-(1H-1,2,4-triazol-1-yl)prop-1-en-2-yl]-5-[2-(2-methoxycyclopropyl)ethynyl]pyridine
null
null
null
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h6,8-9H,2-5,7,10H2,1H3/b8-6+
BJMZLKPRFNTZFZ-SOFGYWHQSA-N
CCCCC\C=C\C1=CCCOC1=O
C12H18O2
null
null
3-[(1E)-hept-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one
null
null
null
InChI=1S/C32H30N4O2/c37-27(19-31-33-22-34-36-31)18-24-13-15-28(38-21-26-14-12-23-8-4-5-11-30(23)35-26)20-29(24)32(16-6-7-17-32)25-9-2-1-3-10-25/h1-5,8-15,20,22H,6-7,16-19,21H2,(H,33,34,36)
BJNFXDGWZNRETG-UHFFFAOYSA-N
O=C(CC1=NN=CN1)CC1=C(C=C(OCC2=NC3=C(C=CC=C3)C=C2)C=C1)C1(CCCC1)C1=CC=CC=C1
C32H30N4O2
null
null
1-[2-(1-phenylcyclopentyl)-4-[(quinolin-2-yl)methoxy]phenyl]-3-(4H-1,2,4-triazol-3-yl)propan-2-one
null
null
null
InChI=1S/C20H9ClF8N2O4/c1-34-6-13(32)31-5-8(19(33)14-9(22)4-11(24)16(25)17(14)26)18(30-31)7-2-10(23)15(21)12(3-7)35-20(27,28)29/h2-5H,6H2,1H3
BJNGCKQHNPBMGF-UHFFFAOYSA-N
COCC(=O)N1C=C(C(=O)C2=C(F)C(F)=C(F)C=C2F)C(=N1)C1=CC(OC(F)(F)F)=C(Cl)C(F)=C1
C20H9ClF8N2O4
null
null
1-{3-[4-chloro-3-fluoro-5-(trifluoromethoxy)phenyl]-4-(2,3,4,6-tetrafluorobenzoyl)-1H-pyrazol-1-yl}-2-methoxyethan-1-one
null
null
null
InChI=1S/C22H25F3N2O2/c1-2-20(29-19-10-6-9-18(15-19)22(23,24)25)21(28)27-13-11-26(12-14-27)16-17-7-4-3-5-8-17/h3-10,15,20H,2,11-14,16H2,1H3
BJNHVHKYOXXFQB-UHFFFAOYSA-N
CCC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)OC3=CC=CC(=C3)C(F)(F)F
C22H25F3N2O2
CCC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)OC3=CC=CC(=C3)C(F)(F)F
1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]butan-1-one
1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]butan-1-one
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0002341","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"de":1,"us":1}
null
InChI=1S/C19H13Cl2N3O3S2/c1-27-17-10-16(21)15(20)9-14(17)18-13-3-2-12(8-11(13)4-5-22-18)29(25,26)24-19-23-6-7-28-19/h2-10H,1H3,(H,23,24)
BJNLXQLLONDCHA-UHFFFAOYSA-N
COC1=CC(=C(C=C1C2=NC=CC3=C2C=CC(=C3)S(=O)(=O)NC4=NC=CS4)Cl)Cl
C19H13Cl2N3O3S2
COc1cc(Cl)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
1-(4,5-dichloro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
1-(4,5-dichloro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002566","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0000095","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"us":2}
null
InChI=1S/C151H222N28O28/c1-14-17-18-19-20-21-22-23-24-25-26-27-28-29-30-44-70-156-124(181)66-67-125(182)158-73-76-207-78-77-206-75-69-126(183)157-71-45-43-58-113(165-145(200)121(86-103-90-162-111-57-42-39-54-107(103)111)170-140(195)115(79-92(4)5)167-141(196)118(83-100-61-63-104(180)64-62-100)168-137(192)114(65-68-128(1...
BJNOACCBPQVMRQ-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(C)CC)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCCNC(N...
C151H222N28O28
CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(C)CC)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCCNC(N...
null
4-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanamido)-4-{[1-({1-[(1-{[1-({1-[2-({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylpropyl}carbamoyl)methyl]carbamoyl}butyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-car...
null
null
null
InChI=1S/C22H23ClN6O4S/c1-34(32)22-26-19(29(27-22)16-4-2-3-14(11-16)13-24)20(30)25-18-6-5-15(12-17(18)23)21(31)28-7-9-33-10-8-28/h2-6,11-12H,7-10,13,24H2,1H3,(H,25,30)
BJNOHFCUYVICHY-UHFFFAOYSA-N
C[S](=O)C1=NN(C(=N1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCOCC1)C1=CC(CN)=CC=C1
C22H23ClN6O4S
null
null
1-[3-(aminomethyl)phenyl]-N-[2-chloro-4-(morpholine-4-carbonyl)phenyl]-3-methanesulfinyl-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C16H9BrF3N3O/c17-10-4-2-1-3-9(10)16(24)21-15-5-6-23(22-15)14-8-12(19)11(18)7-13(14)20/h1-8H,(H,21,22,24)
BJNPSOPYQKEGSO-UHFFFAOYSA-N
FC1=CC(F)=C(C=C1F)N1C=CC(NC(=O)C2=C(Br)C=CC=C2)=N1
C16H9BrF3N3O
null
null
2-bromo-N-[1-(2,4,5-trifluorophenyl)-1H-pyrazol-3-yl]benzamide
null
null
null
InChI=1S/C17H11Cl2F3O5.C15H15ClN6O/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;1-9(2)15(23)19-13-10(7-17)8-18-22(13)14-12(16)11-5-3-4-6-21(11)20-14/h2-8H,1H3,(H,23,24);8H,1,3-6H2,2H3,(H,19,23)/t8-;/m0./s1
BJNRRMJQBYRNJJ-QRPNPIFTSA-N
CC(=C)C(=O)NC1=C(C=NN1C1=NN2CCCCC2=C1Cl)C#N.C[C@H](OC(=O)C1=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=CC=C1Cl)C(O)=O
C32H26Cl3F3N6O6
null
null
(2S)-2-{2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyloxy}propanoic acid; N-(1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-4-cyano-1H-pyrazol-5-yl)-2-methylprop-2-enamide
null
null
null
InChI=1S/C20H16ClF2N5O3S/c1-11-6-12(15-9-32-10-24-15)14(21)7-18(11)30-8-13-16(28-20(29)27(2)25-26-28)4-3-5-17(13)31-19(22)23/h3-7,9-10,19H,8H2,1-2H3
BJNZMQGZWYRCRV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=CSC=N3)C(Cl)=C2)C(OC(F)F)=CC=C1
C20H16ClF2N5O3S
null
null
1-(2-{[5-chloro-2-methyl-4-(1,3-thiazol-4-yl)phenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H33Cl2N3O3/c1-3-5-9-15-31-28(35)32-17-23-26(36-18-19-11-7-6-8-12-19)25(24-21(29)13-10-14-22(24)30)27(34)33(23)16-20(32)4-2/h6-8,10-14,20,23H,3-5,9,15-18H2,1-2H3,(H,31,35)
BJNZXVKLRKIADZ-UHFFFAOYSA-N
CCCCCNC(=O)N1CC2N(CC1CC)C(=O)C(=C2OCC1=CC=CC=C1)C1=C(Cl)C=CC=C1Cl
C28H33Cl2N3O3
null
null
8-(benzyloxy)-7-(2,6-dichlorophenyl)-3-ethyl-6-oxo-N-pentyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C19H19F3N4O2S2/c1-11-14(24-7-6-16(11)28-10-19(20,21)22)9-30-18-25-13-4-2-3-5-15(13)26(18)17(27)12(23)8-29/h2-7,12,29H,8-10,23H2,1H3/t12-/m0/s1
BJOCXPUDQDEEQK-LBPRGKRZSA-N
CC1=C(CSC2=NC3=CC=CC=C3N2C(=O)[C@@H](N)CS)N=CC=C1OCC(F)(F)F
C19H19F3N4O2S2
null
null
(2R)-2-amino-1-[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]-3-sulfanylpropan-1-one
null
null
null
InChI=1S/C16H15Br2Cl2N3/c1-3-4-9(2)5-6-11-13(16(20)23-22-15(11)19)14-12(18)7-10(17)8-21-14/h4,7-8H,3,5-6H2,1-2H3
BJODKPMZQZEKTL-UHFFFAOYSA-N
CCC=C(C)CCC1=C(Cl)N=NC(Cl)=C1C1=C(Br)C=C(Br)C=N1
C16H15Br2Cl2N3
null
null
3,6-dichloro-4-(3,5-dibromopyridin-2-yl)-5-(3-methylhex-3-en-1-yl)pyridazine
null
null
null
InChI=1S/C17H21NO/c1-3-5-6-7-14(4-2)16-11-18-17-9-8-13(12-19)10-15(16)17/h4,8-12,14,18H,2-3,5-7H2,1H3/t14-/m0/s1
BJOFQQJXZZPZHD-AWEZNQCLSA-N
CCCCC[C@H](C=C)C1=CNC2=CC=C(C=O)C=C12
C17H21NO
null
null
3-[(3R)-oct-1-en-3-yl]-1H-indole-5-carbaldehyde
null
null
null
InChI=1S/C22H19Br2NO3.C10H6Cl2N2/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h3-12,17-18,20H,1-2H3;1-6H/t17-,18+,20-;/m0./s1
BJOKBGGEJRNNLD-LLSKDXDJSA-N
ClC1=CC(Cl)=NC(=N1)C1=CC=CC=C1.CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1
C32H25Br2Cl2N3O3
null
null
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate; 4,6-dichloro-2-phenylpyrimidine
null
null
null
InChI=1S/C20H18ClFN8O3/c1-11-7-18(23-9-15(11)24-12(2)31)30-17(22)8-19(25-30)33-10-13-14(21)5-4-6-16(13)29-20(32)28(3)26-27-29/h4-9H,10H2,1-3H3,(H,24,31)
BJOKGVCADISAOZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(F)=C2)C2=CC(C)=C(NC(C)=O)C=N2)C(Cl)=CC=C1
C20H18ClFN8O3
null
null
N-[6-(3-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-fluoro-1H-pyrazol-1-yl)-4-methylpyridin-3-yl]acetamide
null
null
null
InChI=1S/C32H43BN4O7/c1-32(2,3)26(35-31(40)44-21-9-5-6-10-21)30(39)37-17-22(43-29-23-11-7-4-8-19(23)14-15-34-29)16-25(37)28(38)36-27-24(20-12-13-20)18-42-33(27)41/h4,7-8,11,14-15,20-22,24-27,41H,5-6,9-10,12-13,16-18H2,1-3H3,(H,35,40)(H,36,38)/t22-,24-,25+,26-,27+/m1/s1
BJONTZUVDXQNAB-INFWBLCHSA-N
B1([C@H]([C@H](CO1)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC5=NC=CC6=CC=CC=C65)O
C32H43BN4O7
B1(C(C(CO1)C2CC2)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)OC5=NC=CC6=CC=CC=C65)O
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(3R,4R)-4-cyclopropyl-2-hydroxyoxaborolan-3-yl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
cyclopentyl N-[(2S)-1-[(2S,4R)-2-{[(3R,4R)-4-cyclopropyl-2-hydroxy-1,2-oxaborolan-3-yl]carbamoyl}-4-(isoquinolin-1-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C12H17N/c1-4-7-10(2)11-8-5-6-9-12(11)13-3/h4-10,13H,1-3H3
BJOORMVYBXOHRD-UHFFFAOYSA-N
CNC1=C(C=CC=C1)C(C)C=CC
C12H17N
null
null
N-methyl-2-(pent-3-en-2-yl)aniline
null
null
null
InChI=1S/C27H30N4O2/c1-6-21-14-22(12-18(4)25(21)32-16-20-10-8-7-9-11-20)26-28-15-24(33-26)23-13-19(5)30-27(31-23)29-17(2)3/h7-15,17H,6,16H2,1-5H3,(H,29,30,31)
BJORKPOJNHQYPB-UHFFFAOYSA-N
CCC1=C(OCC2=CC=CC=C2)C(C)=CC(=C1)C1=NC=C(O1)C1=NC(NC(C)C)=NC(C)=C1
C27H30N4O2
CCC1=CC(=CC(=C1OCC2=CC=CC=C2)C)C3=NC=C(O3)C4=CC(=NC(=N4)NC(C)C)C
4-[2-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1,3-oxazol-5-yl]-6-methyl-N-propan-2-ylpyrimidin-2-amine
4-{2-[4-(benzyloxy)-3-ethyl-5-methylphenyl]-1,3-oxazol-5-yl}-6-methyl-N-(propan-2-yl)pyrimidin-2-amine
null
{"ca":1,"cn":1,"ep":2,"jp":2,"tw":1,"us":1,"wo":2}
null
InChI=1S/C14H18O3S/c1-2-17-14(16)9-6-10-18-11-13(15)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
BJOUEEYILUBUAO-UHFFFAOYSA-N
CCOC(=O)CCCSCC(=O)C1=CC=CC=C1
C14H18O3S
null
null
ethyl 4-[(2-oxo-2-phenylethyl)sulfanyl]butanoate
null
null
null
InChI=1S/C17H19N5O3S/c1-25-15-8-9-17-16(10-15)19-20-22(17)14-4-2-12(3-5-14)11-21(13-6-7-13)26(18,23)24/h2-5,8-10,13H,6-7,11H2,1H3,(H2,18,23,24)
BJOUKNYVHDXTTI-UHFFFAOYSA-N
COC1=CC2=C(C=C1)N(N=N2)C3=CC=C(C=C3)CN(C4CC4)S(=O)(=O)N
C17H19N5O3S
COC1=CC2=C(C=C1)N(N=N2)C3=CC=C(C=C3)CN(C4CC4)S(=O)(=O)N
1-[4-[[cyclopropyl(sulfamoyl)amino]methyl]phenyl]-5-methoxybenzotriazole
N-cyclopropyl-N-{[4-(5-methoxy-1H-1,2,3-benzotriazol-1-yl)phenyl]methyl}aminosulfonamide
null
null
null