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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/C22H18F3NO5S/c23-22(24,25)31-19-9-1-2-10-20(19)32(29,30)26-18-8-4-6-16(14-18)12-11-15-5-3-7-17(13-15)21(27)28/h1-10,13-14,26H,11-12H2,(H,27,28)
BIRULFVLYGPKNE-UHFFFAOYSA-N
OC(=O)C1=CC=CC(CCC2=CC=CC(N[S](=O)(=O)C3=C(OC(F)(F)F)C=CC=C3)=C2)=C1
C22H18F3NO5S
C1=CC=C(C(=C1)OC(F)(F)F)S(=O)(=O)NC2=CC=CC(=C2)CCC3=CC=CC(=C3)C(=O)O
3-[2-[3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
3-(2-{3-[2-(trifluoromethoxy)benzenesulfonamido]phenyl}ethyl)benzoic acid
null
{"us":2}
null
InChI=1S/C9H11N3/c1-12(2)7-3-4-8-9(5-7)11-6-10-8/h3-6H,1-2H3,(H,10,11)/i1+1,2+1
BIRWLKDFVCWXID-ZDOIIHCHSA-N
[13CH3]N([13CH3])C1=CC=C2N=CNC2=C1
C9H11N3
null
null
N,N-di(¹³C)methyl-1H-1,3-benzodiazol-6-amine
null
null
null
InChI=1S/C16H9F2NOS/c17-12-6-10(7-13(18)9-12)8-14-15(20)19-16(21-14)11-4-2-1-3-5-11/h1-9H
BIRXFALFXORXNK-UHFFFAOYSA-N
FC1=CC(C=C2SC(=NC2=O)C2=CC=CC=C2)=CC(F)=C1
C16H9F2NOS
null
null
5-[(3,5-difluorophenyl)methylidene]-2-phenyl-4,5-dihydro-1,3-thiazol-4-one
null
null
null
InChI=1S/C28H26N2O6S/c1-34-16-15-29-28(32)19-7-11-21(12-8-19)35-24-4-2-3-22-23(24)13-14-25(22)36-20-9-5-18(6-10-20)26-17-27(31)30-37(26)33/h2-12,17,25H,13-16H2,1H3,(H,29,32)(H,30,31)/t25-,37?/m1/s1
BISAOVSLCPDRPJ-JWPKJQAESA-N
COCCNC(=O)C1=CC=C(OC2=C3CC[C@@H](OC4=CC=C(C=C4)C4=CC(=O)N[S]4=O)C3=CC=C2)C=C1
C28H26N2O6S
COCCNC(=O)C1=CC=C(OC2=C3CCC(OC4=CC=C(C=C4)C4=CC(=O)NS4=O)C3=CC=C2)C=C1
null
4-{[(1R)-1-[4-(1,3-dioxo-2,3-dihydro-1λ⁴,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy}-N-(2-methoxyethyl)benzamide
null
null
null
InChI=1S/C11H13N3O4S/c1-11(2,13-14-12)10(15)8-4-6-9(7-5-8)18-19(3,16)17/h4-7H,1-3H3
BISBJTVBJNBIRV-UHFFFAOYSA-N
CC(C)(N=[N+]=[N-])C(=O)C1=CC=C(O[S](C)(=O)=O)C=C1
C11H13N3O4S
CC(C)(N=[N+]=[N-])C(=O)C1=CC=C(OS(C)(=O)=O)C=C1
null
4-(2-azido-2-methylpropanoyl)phenyl methanesulfonate
null
{"ep":1,"us":4}
null
InChI=1S/C16H9ClF9NO/c17-10-3-8(1-2-9(10)16(24,25)26)4-14(19,20)13-11(18)5-27-6-12(13)28-7-15(21,22)23/h1-3,5-6H,4,7H2
BISDSLHVFBDJMF-UHFFFAOYSA-N
FC1=C(C(OCC(F)(F)F)=CN=C1)C(F)(F)CC1=CC(Cl)=C(C=C1)C(F)(F)F
C16H9ClF9NO
null
null
4-{2-[3-chloro-4-(trifluoromethyl)phenyl]-1,1-difluoroethyl}-3-fluoro-5-(2,2,2-trifluoroethoxy)pyridine
null
null
null
InChI=1S/C20H16F2N2O3/c1-11-7-8-12(2)16(9-11)24-18(13-5-4-6-15(21)17(13)22)23-10-14(19(24)25)20(26)27-3/h4-10H,1-3H3
BISLTLWORKLOEY-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C1=O)C1=C(C)C=CC(C)=C1)C1=C(F)C(F)=CC=C1
C20H16F2N2O3
null
null
methyl 2-(2,3-difluorophenyl)-1-(2,5-dimethylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C7H8Se.ClI/c1-8-7-5-3-2-4-6-7;1-2/h2-6H,1H3;
BISMLHQQCUKROC-UHFFFAOYSA-N
ClI.C[Se]C1=CC=CC=C1
C7H8ClISe
null
null
(methylselanyl)benzene; iodochlorane
null
null
null
InChI=1S/C30H47N9O8S.C2HF3O2/c1-21-18-23(47-17-4-6-25(40)32-10-5-8-31)19-22(2)27(21)48(45,46)37-24(28(42)43)20-36-30(44)39-15-13-38(14-16-39)26(41)7-3-9-33-29-34-11-12-35-29;3-2(4,5)1(6)7/h11-12,18-19,24,37H,3-10,13-17,20,31H2,1-2H3,(H,32,40)(H,36,44)(H,42,43)(H2,33,34,35);(H,6,7)/t24-;/m0./s1
BISOFKSUMBBLER-JIDHJSLPSA-N
OC(=O)C(F)(F)F.CC1=CC(OCCCC(=O)NCCCN)=CC(C)=C1[S](=O)(=O)N[C@@H](CNC(=O)N1CCN(CC1)C(=O)CCCNC1=NC=CN1)C(O)=O
C32H48F3N9O10S
null
null
(2S)-2-(4-{3-[(3-aminopropyl)carbamoyl]propoxy}-2,6-dimethylbenzenesulfonamido)-3-[(4-{4-[(1H-imidazol-2-yl)amino]butanoyl}piperazine-1-carbonyl)amino]propanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C25H24ClF2N5O2S/c1-5-16-12-17(23-19(26)10-9-15(3)29-23)14(2)11-22(16)36-13-18-20(33-25(34)32(4)30-31-33)7-6-8-21(18)35-24(27)28/h6-12,24H,5,13H2,1-4H3
BISUWMHQWYRRDE-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C(C)C(=C1)C1=C(Cl)C=CC(C)=N1
C25H24ClF2N5O2S
null
null
1-[2-({[4-(3-chloro-6-methylpyridin-2-yl)-2-ethyl-5-methylphenyl]sulfanyl}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H21BrN4O/c1-17(7-2-8-20-17)16-21-14-12(22(16)9-10-3-4-10)6-5-11(18)13(14)15(19)23/h5-6,10,20H,2-4,7-9H2,1H3,(H2,19,23)
BISXBUPNDDERNK-UHFFFAOYSA-N
CC1(CCCN1)C1=NC2=C(C(N)=O)C(Br)=CC=C2N1CC1CC1
C17H21BrN4O
null
null
5-bromo-1-(cyclopropylmethyl)-2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C22H30N4O6S/c1-8-31-25-15(4)16-10-9-11-17(12-16)24-20(27)19-18(32-33(29,30)22(5,6)7)13-23-26(14(2)3)21(19)28/h9-14H,8H2,1-7H3,(H,24,27)
BISZTXVBXMUIOL-UHFFFAOYSA-N
CCON=C(C)C1=CC=CC(NC(=O)C2=C(O[S](=O)(=O)C(C)(C)C)C=NN(C(C)C)C2=O)=C1
C22H30N4O6S
null
null
5-({3-[1-(ethoxyimino)ethyl]phenyl}carbamoyl)-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl 2-methylpropane-2-sulfonate
null
null
null
InChI=1S/C30H31N9O2S/c1-42-30-35-24(18-9-7-10-19(14-18)26-37-29(41)39-38-26)25(36-30)28(40)34-22-16-32-27(33-17-22)23-13-6-5-8-20(23)15-31-21-11-3-2-4-12-21/h5-10,13-14,16-17,21,31H,2-4,11-12,15H2,1H3,(H,34,40)(H,35,36)(H2,37,38,39,41)
BITDCMDVLCZSLM-UHFFFAOYSA-N
CSC1=NC(C(=O)NC2=CN=C(N=C2)C2=C(CNC3CCCCC3)C=CC=C2)=C(N1)C1=CC(=CC=C1)C1=NNC(=O)N1
C30H31N9O2S
null
null
N-(2-{2-[(cyclohexylamino)methyl]phenyl}pyrimidin-5-yl)-2-(methylsulfanyl)-5-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C29H29F3N2O3S/c1-27(2)16-25(27)34-24-14-13-22(15-23(24)28(3,17-26(34)35)29(30,31)32)33-38(36,37)18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,25,33H,16-18H2,1-3H3
BITDWICVHITSEW-UHFFFAOYSA-N
CC1(C)CC1N1C(=O)CC(C)(C2=CC(N[S](=O)(=O)CC3=CC=C(C=C3)C3=CC=CC=C3)=CC=C12)C(F)(F)F
C29H29F3N2O3S
CC1(C)CC1N1C(=O)CC(C)(C2=CC(NS(=O)(=O)CC3=CC=C(C=C3)C3=CC=CC=C3)=CC=C12)C(F)(F)F
null
1-{[1,1'-biphenyl]-4-yl}-N-[1-(2,2-dimethylcyclopropyl)-4-methyl-2-oxo-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C16H14O3/c1-9(17)15-11-6-5-10-3-2-4-13(18)16(10)12(11)7-8-14(15)19/h5-8,19H,2-4H2,1H3
BITFJNQKDGUSGI-UHFFFAOYSA-N
CC(=O)C1=C2C=CC3=C(C(=O)CCC3)C2=CC=C1O
C16H14O3
CC(=O)C1=C2C=CC3=C(C(=O)CCC3)C2=CC=C1O
null
8-acetyl-7-hydroxy-1,2,3,4-tetrahydrophenanthren-4-one
null
null
null
InChI=1S/C23H20F5N5O2.ClH/c24-14-2-1-3-15(25)19(14)20-13(23(26,27)28)10-16(29)21(33-20)22(34)32-17-11-31-9-6-18(17)35-12-4-7-30-8-5-12;/h1-3,6,9-12,30H,4-5,7-8,29H2,(H,32,34);1H
BITFTRWEDWTXJV-UHFFFAOYSA-N
C1CNCCC1OC2=C(C=NC=C2)NC(=O)C3=C(C=C(C(=N3)C4=C(C=CC=C4F)F)C(F)(F)F)N.Cl
C23H21ClF5N5O2
C1CNCCC1OC2=C(C=NC=C2)NC(=O)C3=C(C=C(C(=N3)C4=C(C=CC=C4F)F)C(F)(F)F)N.Cl
3-amino-6-(2,6-difluorophenyl)-N-(4-piperidin-4-yloxypyridin-3-yl)-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
3-amino-6-(2,6-difluorophenyl)-N-[4-(piperidin-4-yloxy)pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide hydrochloride
null
null
null
InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-8-6-13(7-9-22)15-10-16(24)21-17-14(12-4-5-12)11-20-23(15)17/h10-13H,4-9H2,1-3H3,(H,21,24)
BITJERYAYVOZKA-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=O)NC3=C(C=NN23)C4CC4
C19H26N4O3
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=O)NC3=C(C=NN23)C4CC4
tert-butyl 4-(3-cyclopropyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
tert-butyl 4-{3-cyclopropyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidin-7-yl}piperidine-1-carboxylate
null
{"wo":1}
null
InChI=1S/C17H17F4N3O4S/c1-16(2,15(27)22-8-3-12(14(25)26)28-5-8)24-4-10(17(19,20)21)13(23-24)9-6-29-7-11(9)18/h4,6-8,12H,3,5H2,1-2H3,(H,22,27)(H,25,26)
BITLLUKQKWXOBG-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=CSC=C1F)C(F)(F)F)C(=O)NC1COC(C1)C(O)=O
C17H17F4N3O4S
CC(C)(N1C=C(C(=N1)C1=CSC=C1F)C(F)(F)F)C(=O)NC1COC(C1)C(O)=O
null
4-{2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanamido}oxolane-2-carboxylic acid
null
null
null
InChI=1S/C10H12F3N5O3S/c1-9(2,3)22(19,20)8-16-15-6(18(8)4)5-14-7(21-17-5)10(11,12)13/h1-4H3
BITNASODGVCUPD-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)(=O)C(C)(C)C)C1=NOC(=N1)C(F)(F)F
C10H12F3N5O3S
null
null
3-[4-methyl-5-(2-methylpropane-2-sulfonyl)-4H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C22H23ClF3N5O2/c1-3-32-10-8-14(2)28-20-12-15(11-19(24)31-20)18-7-9-27-21(30-18)29-16-5-4-6-17(13-16)33-22(23,25)26/h4-7,9,11-14H,3,8,10H2,1-2H3,(H,28,31)(H,27,29,30)
BITYZDWCUNTBMJ-UHFFFAOYSA-N
CCOCCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C22H23ClF3N5O2
null
null
N-[3-(chlorodifluoromethoxy)phenyl]-4-{2-[(4-ethoxybutan-2-yl)amino]-6-fluoropyridin-4-yl}pyrimidin-2-amine
null
null
null
InChI=1S/C25H22ClN3O6S/c1-34-19-7-5-6-17(12-19)21(23(15-27)22-13-18(29(31)32)16-28-25(22)26)14-24(30)35-10-11-36(33)20-8-3-2-4-9-20/h2-9,12-13,16,21,23H,10-11,14H2,1H3/t21-,23-,36?/m1/s1
BIUAMTZPBCCAHQ-WYJXYTLSSA-N
COC1=CC=CC(=C1)[C@@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)[C@@H](C#N)C1=C(Cl)N=CC(=C1)[N](=O)=O
C25H22ClN3O6S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-4-(2-chloro-5-nitropyridin-3-yl)-4-cyano-3-(3-methoxyphenyl)butanoate
null
null
null
InChI=1S/C17H26N2O4S/c1-3-4-5-12-24(21,22)18-15-7-8-16-14(13-15)6-9-17(20)19(16)10-11-23-2/h7-8,13,18H,3-6,9-12H2,1-2H3
BIUGXVZTKVCCOF-UHFFFAOYSA-N
CCCCC[S](=O)(=O)NC1=CC=C2N(CCOC)C(=O)CCC2=C1
C17H26N2O4S
null
null
N-[1-(2-methoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]pentane-1-sulfonamide
null
null
null
InChI=1S/C26H21F6N7O3S/c1-4-37(2)43(40,41)24-23(36-21-10-18(5-6-39(21)24)38-13-22(42-3)35-14-38)20-12-33-19(11-34-20)15-7-16(25(27,28)29)9-17(8-15)26(30,31)32/h5-14H,4H2,1-3H3
BIUIUEWFVIVAQY-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(OC)=C1)C1=NC=C(N=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C26H21F6N7O3S
null
null
2-{5-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl}-N-ethyl-7-(4-methoxy-1H-imidazol-1-yl)-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C35H26Cl2F3N5O7/c1-20(46)30(51-31(47)34(2,3)43-33(49)50-19-22-12-8-5-9-13-22)52-32(48)42-29-24(15-14-21-10-6-4-7-11-21)27(18-41)44-45(29)28-25(36)16-23(17-26(28)37)35(38,39)40/h4-13,16-17,30H,19H2,1-3H3,(H,42,48)(H,43,49)
BIUJLVHBGBRTAX-UHFFFAOYSA-N
CC(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1
C35H26Cl2F3N5O7
CC(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1
null
1-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxopropyl 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C19H22ClN3O5S/c1-5-27-19-13(10-21-23(19)11(2)3)18(24)12-6-7-15(29(4,25)26)16(17(12)20)14-8-9-28-22-14/h6-7,10-11H,5,8-9H2,1-4H3
BIUJZDRCQGQQQE-UHFFFAOYSA-N
CCOC1=C(C=NN1C(C)C)C(=O)C1=C(Cl)C(C2=NOCC2)=C(C=C1)[S](C)(=O)=O
C19H22ClN3O5S
CCOC1=C(C=NN1C(C)C)C(=O)C1=C(Cl)C(C2=NOCC2)=C(C=C1)S(C)(=O)=O
null
3-{2-chloro-3-[5-ethoxy-1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-6-methanesulfonylphenyl}-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C22H23ClN4O2/c1-5-10-27-11-9-16-7-8-17(12-20(16)27)29-22-18(15(3)28)13-19(21(23)25-22)24-14-26(4)6-2/h5,7-9,11-14H,1,6,10H2,2-4H3
BIUOWXKSGJFJSE-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C(C)=O)=C(OC2=CC=C3C=CN(CC=C)C3=C2)N=C1Cl
C22H23ClN4O2
CCN(C)C=NC1=CC(C(C)=O)=C(OC2=CC=C3C=CN(CC=C)C3=C2)N=C1Cl
null
N'-(5-acetyl-2-chloro-6-{[1-(prop-2-en-1-yl)-1H-indol-6-yl]oxy}pyridin-3-yl)-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C16H17ClN2O3S/c1-3-22-16(21)13-9-18-14(11-6-5-7-12(17)8-11)19(15(13)20)10-23-4-2/h5-9H,3-4,10H2,1-2H3
BIUPAACARYTLST-UHFFFAOYSA-N
CCOC(=O)C1=CN=C(N(CSCC)C1=O)C1=CC(Cl)=CC=C1
C16H17ClN2O3S
null
null
ethyl 2-(3-chlorophenyl)-1-[(ethylsulfanyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C27H30N4O7S/c1-13(2)21-19(11-38-27(21)36)39-12-18(26(35)37-3)30-20(32)10-29-25(34)16-8-4-6-14-22(16)31-23-15(24(14)33)7-5-9-17(23)28/h4-9,13,18-19,36H,10-12,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t18-,19?/m1/s1
BIUPKOXJIHHCNL-MRTLOADZSA-N
COC(=O)[C@@H](CSC1COC(O)=C1C(C)C)NC(=O)CNC(=O)C1=C2NC3=C(N)C=CC=C3C(=O)C2=CC=C1
C27H30N4O7S
null
null
methyl (2S)-2-{2-[(5-amino-9-oxo-9,10-dihydroacridin-4-yl)formamido]acetamido}-3-{[5-hydroxy-4-(propan-2-yl)-2,3-dihydrofuran-3-yl]sulfanyl}propanoate
null
null
null
InChI=1S/C18H12Cl2F2N4/c1-9-16(24-17-13(19)5-10(8-23)6-14(17)20)18(26(2)25-9)12-4-3-11(21)7-15(12)22/h3-7,24H,1-2H3
BIUSEJCVFBLVCB-UHFFFAOYSA-N
CN1N=C(C)C(NC2=C(Cl)C=C(C=C2Cl)C#N)=C1C1=C(F)C=C(F)C=C1
C18H12Cl2F2N4
null
null
3,5-dichloro-4-{[5-(2,4-difluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]amino}benzonitrile
null
null
null
InChI=1S/2C14H17Cl2NO.Cu/c2*1-9-4-2-3-5-13(9)17-8-10-6-11(15)7-12(16)14(10)18;/h2*6-9,13,18H,2-5H2,1H3;/q;;+2/p-2
BIUSEPVBOZVLGI-UHFFFAOYSA-L
CC1CCCCC1[N]1=CC2=CC(Cl)=CC(Cl)=C2[O-][Cu++]11[O-]C2=C(Cl)C=C(Cl)C=C2C=[N]1C1CCCCC1C |c:13,16,23,29,32,t:8,10,26,(10.22,9.04,;8.83,9.69,;8.69,11.22,;7.3,11.87,;6.04,10.99,;6.17,9.45,;7.57,8.8,;7.7,7.27,;9.24,7.27,;10.01,5.94,;11.55,5.94,;12.32,4.6,;13.86,4.6,;11.55,3.27,;10.01,3.27,;9.24,1.94,;9.24,4.6,;7.7,4.6,;6.93,5...
C28H32Cl4CuN2O2
null
null
null
null
null
null
InChI=1S/C14H17N3O2/c1-10-13(11(2)17(16-10)8-9-18)14(19)15-12-6-4-3-5-7-12/h3-7,18H,8-9H2,1-2H3,(H,15,19)
BIUZJJGFRCWACO-UHFFFAOYSA-N
CC1=NN(CCO)C(C)=C1C(=O)NC1=CC=CC=C1
C14H17N3O2
null
null
1-(2-hydroxyethyl)-3,5-dimethyl-N-phenyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C46H86N18O13S/c1-6-24(4)35(64-41(73)31(21-33(50)67)62-39(71)28(14-15-32(49)66)59-42(74)34(23(2)3)63-36(68)25(48)22-65)43(75)60-29(16-20-78-5)40(72)58-26(12-9-18-55-45(51)52)37(69)57-27(13-10-19-56-46(53)54)38(70)61-30(44(76)77)11-7-8-17-47/h23-31,34-35,65H,6-22,47-48H2,1-5H3,(H2,49,66)(H2,50,67)(H,57,69)(H,58,...
BIUZXDZSRZWYIA-CMDDEGKBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
C46H86N18O13S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanoic acid
null
null
null
InChI=1S/C15H7BrClF4N3/c16-10-3-7(18)1-2-9(10)13-6-22-15(17)24(13)23-14-11(20)4-8(19)5-12(14)21/h1-6,23H
BIVCMSQRBNAHJJ-UHFFFAOYSA-N
FC1=CC(Br)=C(C=C1)C1=CN=C(Cl)N1NC1=C(F)C=C(F)C=C1F
C15H7BrClF4N3
FC1=CC(Br)=C(C=C1)C1=CN=C(Cl)N1NC1=C(F)C=C(F)C=C1F
null
5-(2-bromo-4-fluorophenyl)-2-chloro-N-(2,4,6-trifluorophenyl)-1H-imidazol-1-amine
null
null
null
InChI=1S/C27H30Cl2N6O2.2ClH/c1-3-33(4-2)13-14-34(18-27(36)37)22-9-6-19(7-10-22)24-16-26(35-25(32-24)11-12-31-35)30-17-20-5-8-21(28)15-23(20)29;;/h5-12,15-16,30H,3-4,13-14,17-18H2,1-2H3,(H,36,37);2*1H
BIVFSGXWYAPWQR-UHFFFAOYSA-N
CCN(CC)CCN(CC(O)=O)C1=CC=C(C=C1)C1=NC2=CC=NN2C(NCC2=C(Cl)C=C(Cl)C=C2)=C1.Cl.Cl
C27H32Cl4N6O2
null
null
2-{[4-(7-{[(2,4-dichlorophenyl)methyl]amino}pyrazolo[1,5-a]pyrimidin-5-yl)phenyl][2-(diethylamino)ethyl]amino}acetic acid dihydrochloride
null
null
null
InChI=1S/C31H44BrNOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-29-20-18-27(19-21-29)28(26-33)25-30-22-23-31(32)35-30/h18-23,25H,2-17,24H2,1H3/b28-25+
BIVGAOGFENGMIG-AZPGRJICSA-N
CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=C\C1=CC=C(Br)S1)\C#N
C31H44BrNOS
null
null
(2Z)-3-(5-bromothiophen-2-yl)-2-[4-(octadecyloxy)phenyl]prop-2-enenitrile
null
null
null
InChI=1S/C32H42F3N7O5/c1-5-23-28(40-47-39-23)31(45)38-27(19-7-9-20(10-8-19)29(34)35)30(44)36-24-12-11-21(17-22(24)33)18(3)26(37-25(43)6-2)32(46)42-15-13-41(4)14-16-42/h11-12,17-19,26-27H,5-10,13-16H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t18-,26+,27-/m0/s1
BIVGEZWSHHOZLW-FYCNXDEQSA-N
CCC(=O)N[C@H]([C@@H](C)C1=CC(F)=C(NC(=O)[C@@H](NC(=O)C2=NON=C2CC)C2CCC(CC2)=C(F)F)C=C1)C(=O)N1CCN(C)CC1
C32H42F3N7O5
CCC(=O)NC(C(C)C1=CC(F)=C(NC(=O)C(NC(=O)C2=NON=C2CC)C2CCC(CC2)=C(F)F)C=C1)C(=O)N1CCN(C)CC1
null
N-[(2R,3S)-3-{4-[(2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(4-ethyl-1,2,5-oxadiazol-3-yl)formamido]acetamido]-3-fluorophenyl}-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
null
null
null
InChI=1S/C20H16N6OS/c21-18-16(10-22-12-23-18)19-26-17(11-28-19)13-5-4-8-15(9-13)25-20(27)24-14-6-2-1-3-7-14/h1-12H,(H2,21,22,23)(H2,24,25,27)
BIVHFCHXYJRYFK-UHFFFAOYSA-N
C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C3=CSC(=N3)C4=CN=CN=C4N
C20H16N6OS
C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C3=CSC(=N3)C4=CN=CN=C4N
1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
3-{3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl}-1-phenylurea
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0002634","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001935","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C8H8ClN3O2/c1-11-3-6(10-4-11)12-7(13)2-5(9)8(12)14/h2-4,7,13H,1H3
BIVIBPPESWRSPK-UHFFFAOYSA-N
CN1C=NC(=C1)N1C(O)C=C(Cl)C1=O
C8H8ClN3O2
null
null
3-chloro-5-hydroxy-1-(1-methyl-1H-imidazol-4-yl)-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C9H7F4NO/c1-5-2-3-7(6(10)4-5)14-8(15)9(11,12)13/h2-4H,1H3,(H,14,15)
BIVKBIWVIRECCK-UHFFFAOYSA-N
CC1=CC(=C(C=C1)NC(=O)C(F)(F)F)F
C9H7F4NO
CC1=CC(=C(C=C1)NC(=O)C(F)(F)F)F
2,2,2-trifluoro-N-(2-fluoro-4-methylphenyl)acetamide
2,2,2-trifluoro-N-(2-fluoro-4-methylphenyl)acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001663","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Anilide","N-arylamide","Toluene","Fluorobenzene","Halobe...
{"jp":4,"wo":2,"cn":4,"us":4}
null
InChI=1S/C21H36O2Si/c1-7-8-11-16-14-20(23-24(5,6)19(2,3)4)15-18(22)21(20)13-10-9-12-17(16)21/h14,17H,7-13,15H2,1-6H3/t17-,20-,21-/m1/s1
BIVKVSMFFJXQBI-FCVCNSLRSA-N
[H][C@]12CCCC[C@]11C(=O)C[C@]1(O[Si](C)(C)C(C)(C)C)C=C2CCCC
C21H36O2Si
null
null
(2aS,4aR,8aS)-4-butyl-2a-[(tert-butyldimethylsilyl)oxy]-1H,2H,2aH,4aH,5H,6H,7H,8H-cyclobuta[d]inden-1-one
null
null
null
InChI=1S/C20H25N7O4S/c1-12(2)17-14(10-21-31-17)18(32-6)22-23-19(29-5)30-11-15-13(3)8-7-9-16(15)27-20(28)26(4)24-25-27/h7-10,12H,11H2,1-6H3
BIVLVRWCVUCOCK-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=C(ON=C1)C(C)C
C20H25N7O4S
null
null
1-(2-{[methoxy({2-[(methylsulfanyl)[5-(propan-2-yl)-1,2-oxazol-4-yl]methylidene]hydrazin-1-ylidene})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16BrNO4/c1-19-8-10-11(18)6-12(22-2)16-15(10)17(7-14(19)21)4-3-9(20)5-13(17)23-16/h3-4,6,13H,5,7-8H2,1-2H3
BIVUUHAOKUIBKR-UHFFFAOYSA-N
CN1CC2=C(C=C(C3=C2C4(CC1=O)C=CC(=O)CC4O3)OC)Br
C17H16BrNO4
CN1CC2=C(C=C(C3=C2C4(CC1=O)C=CC(=O)CC4O3)OC)Br
7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-3,14-dione
7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6(17),7,9,15-tetraene-3,14-dione
null
null
null
InChI=1S/C16H18N2O2/c19-15-13-3-1-2-4-14(13)18(16(15)20)10-17-8-11-5-6-12(7-11)9-17/h1-4,11-12H,5-10H2
BIVWTVLWQXSDBQ-UHFFFAOYSA-N
C1CC2CC1CN(C2)CN3C4=CC=CC=C4C(=O)C3=O
C16H18N2O2
C1CC2CC1CN(C2)CN3C4=CC=CC=C4C(=O)C3=O
1-(3-azabicyclo[3.2.1]octan-3-ylmethyl)indole-2,3-dione
1-({3-azabicyclo[3.2.1]octan-3-yl}methyl)-2,3-dihydro-1H-indole-2,3-dione
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0000307","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000211","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H34N2O4S2/c1-30-22-7-3-18(4-8-22)24(32-13-11-26)16-20(28)15-21(29)17-25(33-14-12-27)19-5-9-23(31-2)10-6-19/h3-10,24-25H,11-17,26-27H2,1-2H3
BIVZOAYASKKLSG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(CC(=O)CC(=O)CC(SCCN)C1=CC=C(OC)C=C1)SCCN
C25H34N2O4S2
null
null
1,7-bis[(2-aminoethyl)sulfanyl]-1,7-bis(4-methoxyphenyl)heptane-3,5-dione
null
null
null
InChI=1S/C45H36O3/c46-43(35-19-7-1-8-20-35,36-21-9-2-10-22-36)33-34-31-41(44(47,37-23-11-3-12-24-37)38-25-13-4-14-26-38)32-42(34)45(48,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-33,46-48H/b34-33+
BIWAABIIWOPBCN-JEIPZWNWSA-N
OC(\C=C1/C=C(C=C1C(O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C45H36O3
OC(C=C1C=C(C=C1C(O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
2-[(1E)-2,4-bis(hydroxydiphenylmethyl)cyclopenta-2,4-dien-1-ylidene]-1,1-diphenylethan-1-ol
null
null
null
InChI=1S/C44H80N12O15S/c1-6-24(4)35(56-40(66)29(15-18-72-5)51-37(63)26(11-7-9-16-45)50-42(68)31(21-57)54-36(62)25(47)19-23(2)3)43(69)52-28(13-14-34(60)61)39(65)53-30(20-33(48)59)41(67)49-27(12-8-10-17-46)38(64)55-32(22-58)44(70)71/h23-32,35,57-58H,6-22,45-47H2,1-5H3,(H2,48,59)(H,49,67)(H,50,68)(H,51,63)(H,52,69)(H,53,6...
BIWAVXPTLQYXSC-LNIRUYPRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
C44H80N12O15S
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]butanoic acid
null
null
null
InChI=1S/C22H23FO4/c23-21-10-9-18(27-17-3-1-2-4-17)12-19(21)14-5-7-16(8-6-14)26-13-15-11-20(15)22(24)25/h5-10,12,15,17,20H,1-4,11,13H2,(H,24,25)/t15-,20+/m0/s1
BIWGJLYHKTUMCG-VIHIFUDJSA-N
OC(=O)[C@@H]1C[C@H]1COC1=CC=C(C=C1)C1=CC(OC2CCCC2)=CC=C1F
C22H23FO4
OC(=O)C1CC1COC1=CC=C(C=C1)C1=CC(OC2CCCC2)=CC=C1F
null
(1R,2R)-2-({[5'-(cyclopentyloxy)-2'-fluoro-[1,1'-biphenyl]-4-yl]oxy}methyl)cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C18H11F3N4O2/c1-27-17(26)10-4-5-13-11(7-10)24-16(14-3-2-6-25(13)14)12-8-23-15(9-22-12)18(19,20)21/h2-9H,1H3
BIWGTUSGJFZONR-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C1)N3C=CC=C3C(=N2)C4=CN=C(C=N4)C(F)(F)F
C18H11F3N4O2
COC(=O)C1=CC2=C(C=C1)N3C=CC=C3C(=N2)C4=CN=C(C=N4)C(F)(F)F
methyl 4-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolo[1,2-a]quinoxaline-7-carboxylate
methyl 4-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolo[1,2-a]quinoxaline-7-carboxylate
null
null
null
InChI=1S/C20H17F5O2/c1-10-2-4-11(5-3-10)12-6-7-13-14-9-15(21)19(27-20(23,24)25)17(22)18(14)26-16(13)8-12/h6-11H,2-5H2,1H3/t10-,11-
BIWIGWKMRJWOEU-XYPYZODXSA-N
C[C@H]1CC[C@@H](CC1)C1=CC=C2C(OC3=C(F)C(OC(F)(F)F)=C(F)C=C23)=C1
C20H17F5O2
null
null
4,6-difluoro-11-[(1r,4r)-4-methylcyclohexyl]-5-(trifluoromethoxy)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C26H54OSi/c1-7-8-9-10-14-17-20-26(22-23-26)21-18-15-12-11-13-16-19-24-27-28(5,6)25(2,3)4/h7-24H2,1-6H3
BIWNWIIDWYWMBQ-UHFFFAOYSA-N
CCCCCCCCC1(CCCCCCCCCO[Si](C)(C)C(C)(C)C)CC1
C26H54OSi
null
null
tert-butyldimethyl{[9-(1-octylcyclopropyl)nonyl]oxy}silane
null
null
null
InChI=1S/C22H24N2O3/c1-4-19(25)17-14-23-22-16(9-7-11-20(22)27-13-12-26-3)21(17)24-18-10-6-5-8-15(18)2/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)
BIWOFGQDTDJNEU-UHFFFAOYSA-N
CCC(=O)C1=C(NC2=C(C)C=CC=C2)C2=C(N=C1)C(OCCOC)=CC=C2
C22H24N2O3
CCC(=O)c1cnc2c(OCCOC)cccc2c1Nc1ccccc1C
1-[8-(2-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]propan-1-one
1-[8-(2-methoxyethoxy)-4-[(2-methylphenyl)amino]quinolin-3-yl]propan-1-one
{"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0003671","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0002453","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C44H77N13O16S/c1-20(2)17-28(54-35(64)22(5)50-37(66)25(9-8-15-49-44(47)48)51-36(65)24(45)14-16-74-7)40(69)52-27(11-13-32(60)61)39(68)57-34(23(6)58)42(71)53-26(10-12-31(46)59)38(67)55-29(18-21(3)4)41(70)56-30(43(72)73)19-33(62)63/h20-30,34,58H,8-19,45H2,1-7H3,(H2,46,59)(H,50,66)(H,51,65)(H,52,69)(H,53,71)(H,54,6...
BIWRFSMNEVZUNK-YLSUSXFSSA-N
CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C44H77N13O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]propanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]butanedioic acid
null
null
null
InChI=1S/C26H30N2O4S/c1-17-11-13-18(14-12-17)28-23(16-32-2)27-15-20(26(28)31)25(30)24-21(29)9-6-10-22(24)33-19-7-4-3-5-8-19/h3-5,7-8,15,17-18H,6,9-14,16H2,1-2H3
BIWVOWUUXROKFX-UHFFFAOYSA-N
COCC1=NC=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1CCC(C)CC1
C26H30N2O4S
null
null
2-(methoxymethyl)-3-(4-methylcyclohexyl)-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C46H82N14O13/c1-22(2)16-27(47)37(64)58-31(18-24(5)6)44(71)60-15-11-13-33(60)42(69)57-30(19-34(48)62)39(66)56-29(17-23(3)4)40(67)59-36(25(7)8)43(70)52-20-35(63)54-32(21-61)41(68)55-28(12-10-14-51-46(49)50)38(65)53-26(9)45(72)73/h22-33,36,61H,10-21,47H2,1-9H3,(H2,48,62)(H,52,70)(H,53,65)(H,54,63)(H,55,68)(H,56,6...
BIXBOKSWTYJBEI-NETRMLAPSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(O)=O
C46H82N14O13
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylbutanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanoic acid
null
null
null
InChI=1S/C23H20ClN5O4S2/c24-18-5-3-14(29-9-1-2-10-29)11-17(18)21(30)27-22(31)28-23-26-19-6-4-15(12-20(19)34-23)35(32,33)16-7-8-25-13-16/h1-6,9-12,16,25H,7-8,13H2,(H2,26,27,28,30,31)/t16-/m1/s1
BIXCUUCCFZXWIN-MRXNPFEDSA-N
ClC1=CC=C(C=C1C(=O)NC(=O)NC1=NC2=CC=C(C=C2S1)[S](=O)(=O)[C@@H]1CCNC1)N1C=CC=C1
C23H20ClN5O4S2
ClC1=CC=C(C=C1C(=O)NC(=O)NC1=NC2=CC=C(C=C2S1)S(=O)(=O)C1CCNC1)N1C=CC=C1
2-chloro-N-[[6-[(3R)-pyrrolidin-3-yl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide
1-[2-chloro-5-(1H-pyrrol-1-yl)benzoyl]-3-{6-[(3R)-pyrrolidine-3-sulfonyl]-1,3-benzothiazol-2-yl}urea
null
{"jp":2,"wo":1,"ep":2,"ca":1,"us":4}
null
InChI=1S/C23H30N4O5/c1-15-8-9-19(31-3)18(12-15)27(14-22(29)24-17-6-4-5-7-17)23(30)11-10-21(28)25-20-13-16(2)32-26-20/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,26,28)
BIXDQFABBIGPJJ-UHFFFAOYSA-N
CC1=CC(=C(C=C1)OC)N(CC(=O)NC2CCCC2)C(=O)CCC(=O)NC3=NOC(=C3)C
C23H30N4O5
CC1=CC(=C(C=C1)OC)N(CC(=O)NC2CCCC2)C(=O)CCC(=O)NC3=NOC(=C3)C
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
N'-[(cyclopentylcarbamoyl)methyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0003886","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:000413...
null
null
InChI=1S/C18H11F7N4O2/c19-15(20)12-8-14(30)29(10-2-1-3-11(7-10)31-18(23,24)25)28-17(12)27-9-4-5-26-13(6-9)16(21)22/h1-8,15-16H,(H,26,27,28)
BIXFIDYSLRYGDD-UHFFFAOYSA-N
FC(F)C1=CC(NC2=NN(C(=O)C=C2C(F)F)C2=CC(OC(F)(F)F)=CC=C2)=CC=N1
C18H11F7N4O2
FC(F)C1=CC(NC2=NN(C(=O)C=C2C(F)F)C2=CC(OC(F)(F)F)=CC=C2)=CC=N1
null
5-(difluoromethyl)-6-{[2-(difluoromethyl)pyridin-4-yl]amino}-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C41H50N4O12/c1-11-30-31(13-12-14-33(30)54-10)35(48)43(44(40(4,5)6)34(47)27-20-24(2)19-25(3)21-27)39(51)56-37(26-15-17-28(18-16-26)45(52)53)55-36(49)32-22-29(46)23-42(32)38(50)57-41(7,8)9/h12-21,29,32,37,46H,11,22-23H2,1-10H3
BIXIRBHHTJKMGN-UHFFFAOYSA-N
CCC1=C(C=CC=C1OC)C(=O)N(N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C)C(=O)OC(OC(=O)C1CC(O)CN1C(=O)OC(C)(C)C)C1=CC=C(C=C1)[N](=O)=O
C41H50N4O12
null
null
1-tert-butyl 2-{[N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-(2-ethyl-3-methoxybenzoyl)hydrazinecarbonyl]oxy}(4-nitrophenyl)methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C22H21Cl2F2N7O2/c1-4-12-19(21(25)26)28-32(5-2)20(12)16-9-15(24)18(10-27-16)35-11-13-14(23)7-6-8-17(13)33-22(34)31(3)29-30-33/h6-10,21H,4-5,11H2,1-3H3
BIXIUENFYUELLD-UHFFFAOYSA-N
CCN1N=C(C(F)F)C(CC)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=N1
C22H21Cl2F2N7O2
null
null
1-{3-chloro-2-[({4-chloro-6-[3-(difluoromethyl)-1,4-diethyl-1H-pyrazol-5-yl]pyridin-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12O3.Na/c1-8-2-4-9(5-3-8)6-7-10(12)11(13)14;/h2-5H,6-7H2,1H3,(H,13,14);
BIXORFFYKOZUKH-UHFFFAOYSA-N
[Na].CC1=CC=C(CCC(=O)C(O)=O)C=C1
C11H12NaO3
null
null
4-(4-methylphenyl)-2-oxobutanoic acid sodium
null
null
null
InChI=1S/C14H30O4S.C12H26O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-14H2,1H3,(H,15,16,17);2-12H2,1H3,(H,13,14,15);;
BIXUVHKRIDILIU-UHFFFAOYSA-N
[Na].[Na].CCCCCCCCCCCCO[S](O)(=O)=O.CCCCCCCCCCCCCCO[S](O)(=O)=O
C26H56Na2O8S2
null
null
(dodecyloxy)sulfonic acid (tetradecyloxy)sulfonic acid disodium
null
null
null
InChI=1S/C18H12ClF9N4O3S/c1-3-36(34,35)14-11(30-9-5-4-6-29-32(9)14)8-7-31(2)13(10(19)12(8)33)15(20,21)16(22,23)17(24,25)18(26,27)28/h4-7H,3H2,1-2H3
BIXWRYYFRORZIS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=NN12)C1=CN(C)C(=C(Cl)C1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C18H12ClF9N4O3S
CCS(=O)(=O)C1=C(N=C2C=CC=NN12)C1=CN(C)C(=C(Cl)C1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
null
3-chloro-5-[3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C16H17BrO5/c1-10(18)20-9-16-15(21-11(2)19)8-7-14(22-16)12-3-5-13(17)6-4-12/h3-8,14-16H,9H2,1-2H3/t14-,15-,16+/m0/s1
BIXWYYYJUWSHTF-HRCADAONSA-N
CC(=O)OC[C@@H]1[C@H](C=C[C@H](O1)C2=CC=C(C=C2)Br)OC(=O)C
C16H17BrO5
CC(=O)OCC1C(C=CC(O1)C2=CC=C(C=C2)Br)OC(=O)C
[(2R,3S,6S)-3-acetyloxy-6-(4-bromophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
[(2R,3S,6S)-3-(acetyloxy)-6-(4-bromophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
null
null
null
InChI=1S/C68H112N18O23/c1-8-37(6)56(66(106)75-30-53(93)78-46(27-55(95)96)62(102)80-44(24-35(2)3)59(99)73-29-52(92)77-42(14-9-11-21-69)58(98)72-28-51(91)76-38(7)68(108)109)85-54(94)31-74-60(100)45(26-39-17-19-40(90)20-18-39)81-61(101)43(15-10-12-22-70)79-63(103)49(34-89)84-65(105)50-16-13-23-86(50)67(107)47(25-36(4)5)82...
BIYAHXPIIQUUGA-LJDCLFNJSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C68H112N18O23
null
null
(3S)-3-{[(1S)-1-[({[(1S)-5-amino-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-{2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formam...
null
null
null
InChI=1S/C56H79N11O16/c1-31(2)47(55(81)65-41(27-33-11-5-4-6-12-33)53(79)66-44(56(82)83)29-35-17-21-37(69)22-18-35)67-54(80)42(28-34-15-19-36(68)20-16-34)63-48(74)32(3)60-52(78)43(30-46(72)73)64-51(77)40(14-8-10-26-58)62-50(76)39(13-7-9-25-57)61-49(75)38(59)23-24-45(70)71/h4-6,11-12,15-22,31-32,38-44,47,68-69H,7-10,13-1...
BIYCYWBOWHJIAD-OEDMPCSKSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C56H79N11O16
null
null
(4S)-4-amino-4-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}butanoic ac...
null
null
null
InChI=1S/C35H33N3O.BrH/c1-5-13-29(14-6-1)27-38(28-30-15-7-2-8-16-30)25-26-39-34-23-21-33(22-24-34)37-35(31-17-9-3-10-18-31)36-32-19-11-4-12-20-32;/h1-24H,25-28H2,(H,36,37);1H
BIYIONMGUUJSHN-UHFFFAOYSA-N
C1=CC=C(C=C1)CN(CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4)CC5=CC=CC=C5.Br
C35H34BrN3O
C1=CC=C(C=C1)CN(CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4)CC5=CC=CC=C5.Br
N'-[4-[2-(dibenzylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrobromide
N'-{4-[2-(dibenzylamino)ethoxy]phenyl}-N-phenylbenzenecarboximidamide hydrobromide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004150","CHEMONTID:0003920"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C9H8FN3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12-13/h1-6H,(H2,11,12)
BIYOEWQCJLMPOR-UHFFFAOYSA-N
C1=CC(=CC(=C1)F)N2C=CC(=N2)N
C9H8FN3
C1=CC(=CC(=C1)F)N2C=CC(=N2)N
1-(3-fluorophenyl)pyrazol-3-amine
1-(3-fluorophenyl)-1H-pyrazol-3-amine
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"ca":1,"cn":3,"ep":2,"jp":2,"no":1,"tw":2,"us":2,"wo":3}
null
InChI=1S/C21H22N4O2/c1-2-7-17-15(5-1)20-19-16(6-3-8-18(19)27-17)21(24-23-20)22-9-4-10-25-11-13-26-14-12-25/h1-3,5-8H,4,9-14H2,(H,22,24)
BIYSTOOPUAXWMF-UHFFFAOYSA-N
C(CNC1=C2C=CC=C3OC4=CC=CC=C4C(N=N1)=C23)CN1CCOCC1
C21H22N4O2
null
null
N-[3-(morpholin-4-yl)propyl]-8-oxa-15,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-amine
null
null
null
InChI=1S/C26H29F2NO6/c1-23-5-3-16(30)8-19(23)20(27)9-18-17-7-15-12-29(11-14-4-6-34-13-14)35-26(15,22(32)33)24(17,2)10-21(31)25(18,23)28/h3-6,8,13,15,17-18,20-21,31H,7,9-12H2,1-2H3,(H,32,33)/t15-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
BIYTWPIARUKTPO-UETQPAONSA-N
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(ON(C4)CC5=COC=C5)C(=O)O)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O
C26H29F2NO6
CC12CC(C3(C(C1CC4C2(ON(C4)CC5=COC=C5)C(=O)O)CC(C6=CC(=O)C=CC63C)F)F)O
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-6-[(furan-3-yl)methyl]-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-diene-8-carboxylic acid
null
{"ep":1,"us":2}
null
InChI=1S/C12H11NOS/c1-13-10-4-2-9(3-5-10)12-7-6-11(8-14)15-12/h2-8,13H,1H3
BIYWWZSFVYTHHS-UHFFFAOYSA-N
CNC1=CC=C(C=C1)C1=CC=C(S1)C=O
C12H11NOS
null
null
5-[4-(methylamino)phenyl]thiophene-2-carbaldehyde
null
null
null
InChI=1S/C13H12Cl2N2O2S/c14-10-5-6-13(11(15)7-10)20(18,19)17-12-4-2-1-3-9(12)8-16/h1-7,17H,8,16H2
BIYXJCYAIOHSQU-UHFFFAOYSA-N
C1=CC=C(C(=C1)CN)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl
C13H12Cl2N2O2S
C1=CC=C(C(=C1)CN)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl
N-[2-(aminomethyl)phenyl]-2,4-dichlorobenzenesulfonamide
N-[2-(aminomethyl)phenyl]-2,4-dichlorobenzene-1-sulfonamide
null
null
null
InChI=1S/C23H32O4SSi/c1-18-10-12-20(13-11-18)28(24,25)27-22(14-16-29(5,6)7)21(23(2,3)4)17-19-9-8-15-26-19/h8-13,15,21-22H,17H2,1-7H3/t21-,22+/m1/s1
BIYZWWBADXAGTC-YADHBBJMSA-N
CC1=CC=C(C=C1)[S](=O)(=O)O[C@@H](C#C[Si](C)(C)C)[C@@H](CC1=CC=CO1)C(C)(C)C
C23H32O4SSi
CC1=CC=C(C=C1)S(=O)(=O)OC(C#C[Si](C)(C)C)C(CC1=CC=CO1)C(C)(C)C
null
(3R,4S)-4-[(furan-2-yl)methyl]-5,5-dimethyl-1-(trimethylsilyl)hex-1-yn-3-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C18H10Cl3F3N6O2S2/c1-29-17(31)30(28-27-29)11-4-2-3-10(19)9(11)7-32-16-26-14(15(21)33-16)8-6-25-13(20)5-12(8)34-18(22,23)24/h2-6H,7H2,1H3
BIZDETCYLDEQID-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=CN=C(Cl)C=C2SC(F)(F)F)C(Cl)=CC=C1
C18H10Cl3F3N6O2S2
null
null
1-(3-chloro-2-{[(5-chloro-4-{6-chloro-4-[(trifluoromethyl)sulfanyl]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/C26H14N2OS/c27-15-16-11-18(13-19(12-16)26-28-22-6-2-4-8-25(22)30-26)17-9-10-21-20-5-1-3-7-23(20)29-24(21)14-17/h1-14H
BIZFMJSVIHNNOP-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C4=CC(=CC(=C4)C#N)C5=NC6=CC=CC=C6S5
C26H14N2OS
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C4=CC(=CC(=C4)C#N)C5=NC6=CC=CC=C6S5
3-(1,3-benzothiazol-2-yl)-5-dibenzofuran-3-ylbenzonitrile
3-(1,3-benzothiazol-2-yl)-5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}benzonitrile
null
null
null
InChI=1S/C21H27N3O4/c1-5-7-8-18(25)28-17-13-22-24(14(3)4)21(27)19(17)20(26)23-16-11-9-15(6-2)10-12-16/h9-14H,5-8H2,1-4H3,(H,23,26)
BIZLUHZWUJHSFJ-UHFFFAOYSA-N
CCCCC(=O)OC1=C(C(=O)NC2=CC=C(CC)C=C2)C(=O)N(N=C1)C(C)C
C21H27N3O4
null
null
5-[(4-ethylphenyl)carbamoyl]-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl pentanoate
null
null
null
InChI=1S/C18H12BrN3/c19-14-7-5-12(6-8-14)17-10-20-11-18(22-17)16-9-13-3-1-2-4-15(13)21-16/h1-11,21H
BIZMJSWQKMMWIN-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C1=CN=CC(=N1)C1=CC2=CC=CC=C2N1
C18H12BrN3
C1=CC=C2C(=C1)C=C(N2)C3=NC(=CN=C3)C4=CC=C(C=C4)Br
2-[6-(4-bromophenyl)pyrazin-2-yl]-1H-indole
2-[6-(4-bromophenyl)pyrazin-2-yl]-1H-indole
null
{"wo":1}
null
InChI=1S/C70H122FN27O13/c1-39(2)36-50(61(106)92-47(19-11-31-84-68(77)78)58(103)90-48(20-12-32-85-69(79)80)60(105)96-55(40(3)4)64(109)89-44(56(74)101)18-10-30-83-67(75)76)95-63(108)52-22-14-34-97(52)66(111)53-23-15-35-98(53)65(110)49(21-13-33-86-70(81)82)93-59(104)46(17-7-9-29-73)91-62(107)51(37-42-24-26-43(71)27-25-42)...
BIZMMAQNOFUPEE-DNCXWKQBSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)[C@H](CCCCN)NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C70H122FN27O13
null
null
(2S)-6-amino-N-[(1S)-1-{[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-[(2S)-2-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]pyrroli...
null
null
null
InChI=1S/C26H19ClN4O3S/c27-24-12-20(17-31-25(24)16-30)23(15-29)22(19-8-6-18(14-28)7-9-19)13-26(32)34-10-11-35(33)21-4-2-1-3-5-21/h1-9,12,17,22-23H,10-11,13H2/t22-,23+,35?/m1/s1
BIZOQHKZFHRUFW-FAEGKXDNSA-N
ClC1=CC(=CN=C1C#N)[C@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C26H19ClN4O3S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-4-(5-chloro-6-cyanopyridin-3-yl)-4-cyano-3-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C8H10Cl2O4/c1-5(2)7(11)13-4-6(3-9)14-8(10)12/h6H,1,3-4H2,2H3
BIZTVSAOJNHUCE-UHFFFAOYSA-N
CC(=C)C(=O)OCC(CCl)OC(=O)Cl
C8H10Cl2O4
CC(=C)C(=O)OCC(CCl)OC(=O)Cl
(2-carbonochloridoyloxy-3-chloropropyl) 2-methylprop-2-enoate
3-chloro-2-[(chlorocarbonyl)oxy]propyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C23H29F3N2O2/c1-6-10-27-11-12-28-20(16(27)5)21(30-13-14(2)3)19(22(28)29)18-15(4)8-7-9-17(18)23(24,25)26/h6-9,14,16,20H,1,10-13H2,2-5H3
BIZWKAGBWRSAHL-UHFFFAOYSA-N
CC(C)COC1=C(C(=O)N2CCN(CC=C)C(C)C12)C1=C(C=CC=C1C)C(F)(F)F
C23H29F3N2O2
null
null
1-methyl-7-[2-methyl-6-(trifluoromethyl)phenyl]-8-(2-methylpropoxy)-2-(prop-2-en-1-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C34H50N2S2.2HI/c1-3-5-7-9-11-13-23-35-25-19-33(20-26-35)37-29-31-15-17-32(18-16-31)30-38-34-21-27-36(28-22-34)24-14-12-10-8-6-4-2;;/h15-22,25-28H,3-14,23-24,29-30H2,1-2H3;2*1H/q+2;;/p-2
BIZWPPUEJKNPST-UHFFFAOYSA-L
CCCCCCCC[N+]1=CC=C(SCC2=CC=C(CSC3=CC=[N+](CCCCCCCC)C=C3)C=C2)C=C1.[I-].[I-]
C34H50I2N2S2
null
null
1-octyl-4-{[(4-{[(1-octylpyridin-1-ium-4-yl)sulfanyl]methyl}phenyl)methyl]sulfanyl}pyridin-1-ium diiodide
null
null
null
InChI=1S/C25H28N4O3S4/c1-6-34-21-10-8-9-18(29-25(30)28(3)26-27-29)17(21)15-32-19-12-11-16(13-20(19)31-4)24-22(33-5)14-23(36-24)35-7-2/h8-14H,6-7,15H2,1-5H3
BIZWXHLNFIWIEN-UHFFFAOYSA-N
CCSC1=CC(SC)=C(S1)C1=CC(OC)=C(OCC2=C(C=CC=C2SCC)N2N=NN(C)C2=O)C=C1
C25H28N4O3S4
null
null
1-[3-(ethylsulfanyl)-2-({4-[5-(ethylsulfanyl)-3-(methylsulfanyl)thiophen-2-yl]-2-methoxyphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H34O3/c1-17(2)8-4-9-18(3)14-19(20,10-6-15(17)18)11-7-16-21-12-5-13-22-16/h15-16,20H,4-14H2,1-3H3/t15-,18+,19+/m0/s1
BIZZQMQOBKWIRP-YAGZPMHGSA-N
[H][C@@]12CC[C@@](O)(CCC3OCCCO3)C[C@@]1(C)CCCC2(C)C
C19H34O3
[H]C12CCC(O)(CCC3OCCCO3)CC1(C)CCCC2(C)C
null
(2R,4aS,8aR)-2-[2-(1,3-dioxan-2-yl)ethyl]-5,5,8a-trimethyl-decahydronaphthalen-2-ol
null
null
null
InChI=1S/C17H17ClN4O2S/c18-17-19-9-12(25-17)10-22-13-7-3-4-8-21(13)14(16(22)24)15(23)20-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6,10H2,(H-,20,23,24)
BJABUKYYHDYIPV-UHFFFAOYSA-N
[O-]C1=C(N2C=CC=CC2=[N+]1CC1=CN=C(Cl)S1)C(=O)NC1CCCC1
C17H17ClN4O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(cyclopentylcarbamoyl)imidazo[1,2-a]pyridin-1-ium-2-olate
null
null
null
InChI=1S/C20H16ClFN6O3/c1-12-9-13(31-19-16(22)6-4-8-23-19)10-24-18(12)30-11-14-15(21)5-3-7-17(14)28-20(29)27(2)25-26-28/h3-10H,11H2,1-2H3
BJAFLKQAGAIREO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(OC3=C(F)C=CC=N3)C=N2)C(Cl)=CC=C1
C20H16ClFN6O3
null
null
1-{3-chloro-2-[({5-[(3-fluoropyridin-2-yl)oxy]-3-methylpyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H51F2N4O13PS/c1-24(33(47)53-22-25-14-12-11-13-15-25)44-60(52,59-27-18-16-26(41)17-19-27)54-23-28-31(55-37(51)58-40(8,9)10)30(42)32(61-28)45-21-20-29(43-34(45)48)46(35(49)56-38(2,3)4)36(50)57-39(5,6)7/h11-21,24,28,30-32H,22-23H2,1-10H3,(H,44,52)/t24-,28+,30-,31+,32+,60?/m0/s1
BJAFMGAGNOQSLK-FOBDLFIMSA-N
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H]([C@@H]([C@@H](S2)N3C=CC(=NC3=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)F)OC(=O)OC(C)(C)C)OC4=CC=C(C=C4)F
C40H51F2N4O13PS
CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(S2)N3C=CC(=NC3=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)F)OC(=O)OC(C)(C)C)OC4=CC=C(C=C4)F
benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
benzyl (2S)-2-[({[(2R,3S,4S,5R)-5-(4-{bis[(tert-butoxy)carbonyl]amino}-2-oxo-1,2-dihydropyrimidin-1-yl)-3-{[(tert-butoxy)carbonyl]oxy}-4-fluorothiolan-2-yl]methoxy}(4-fluorophenoxy)phosphoryl)amino]propanoate
null
null
null
InChI=1S/C17H15Cl2F2N7O2/c1-9(14-24-8-25-28(14)15-22-4-3-5-23-15)26-16(29)27-12-6-11(19)13(7-10(12)18)30-17(2,20)21/h3-9H,1-2H3,(H2,26,27,29)/t9-/m0/s1
BJAIAEPOCCJQFA-VIFPVBQESA-N
C[C@@H](C1=NC=NN1C2=NC=CC=N2)NC(=O)NC3=CC(=C(C=C3Cl)OC(C)(F)F)Cl
C17H15Cl2F2N7O2
CC(C1=NC=NN1C2=NC=CC=N2)NC(=O)NC3=CC(=C(C=C3Cl)OC(C)(F)F)Cl
1-[2,5-dichloro-4-(1,1-difluoroethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
1-[2,5-dichloro-4-(1,1-difluoroethoxy)phenyl]-3-[(1S)-1-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
null
null
null
InChI=1S/C27H20F4N6O2/c1-13(25(34)38)14-3-5-15(6-4-14)22-20(21-23(37(22)2)17(10-32)11-35-24(21)33)16-7-8-18(19(28)9-16)26(39)36-12-27(29,30)31/h3-9,11H,1,12H2,2H3,(H2,33,35)(H2,34,38)(H,36,39)
BJAJLNWXOJMNIR-UHFFFAOYSA-N
CN1C(=C(C2=C(N)N=CC(C#N)=C12)C1=CC(F)=C(C=C1)C(=O)NCC(F)(F)F)C1=CC=C(C=C1)C(=C)C(N)=O
C27H20F4N6O2
null
null
4-{4-amino-2-[4-(1-carbamoyleth-1-en-1-yl)phenyl]-7-cyano-1-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl}-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
null
null
null
InChI=1S/C34H18Br2O2/c35-29-13-3-1-7-27(29)33(37)25-17-15-23-20-10-6-12-22-26(34(38)28-8-2-4-14-30(28)36)18-16-24(32(20)22)19-9-5-11-21(25)31(19)23/h1-18H
BJAJTOGCFJMTGS-UHFFFAOYSA-N
BrC1=C(C=CC=C1)C(=O)C1=CC=C2C3=CC=CC4=C(C=CC(C5=CC=CC1=C25)=C34)C(=O)C1=C(Br)C=CC=C1
C34H18Br2O2
null
null
[9-(2-bromobenzoyl)perylen-3-yl](2-bromophenyl)methanone
null
null
null
InChI=1S/C48H38N2O2/c1-47(2,3)31-18-22-33(23-19-31)50(34-24-25-39-37(28-34)35-10-6-8-12-38(35)48(39,4)5)32-20-14-30(15-21-32)46-49-40-26-16-29-17-27-42-44(43(29)45(40)52-46)36-11-7-9-13-41(36)51-42/h6-28H,1-5H3
BJANWSSRSBXPTO-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NC2=C(O1)C1=C(C=CC3=C1C1=CC=CC=C1O3)C=C2)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C)C
C48H38N2O2
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NC2=C(O1)C1=C(C=CC3=C1C1=CC=CC=C1O3)C=C2)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C)C
null
N-(4-tert-butylphenyl)-N-(4-{4,14-dioxa-6-azapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,²⁰]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl}phenyl)-9,9-dimethyl-9H-fluoren-3-amine
null
null
null
InChI=1S/C20H22O9/c1-12(21)27-16-9-10-17(28-13(2)22)20(25,18(16)29-14(3)23)11-26-19(24)15-7-5-4-6-8-15/h4-10,16-18,25H,11H2,1-3H3/t16-,17-,18+,20+/m0/s1
BJASBPAUIPMSBA-PNYFIKQUSA-N
CC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@](O)(COC(=O)C2=CC=CC=C2)[C@@H]1OC(C)=O
C20H22O9
CC(=O)OC1C=CC(OC(C)=O)C(O)(COC(=O)C2=CC=CC=C2)C1OC(C)=O
[(1R,2S,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
[(1R,2S,5S,6R)-2,5,6-tris(acetyloxy)-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000321","CHEMONTID:0002509","CHEMONTID:0001670","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002966","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C8H15NO2/c1-6(2)5-7-3-4-11-8(10)9-7/h6-7H,3-5H2,1-2H3,(H,9,10)/t7-/m1/s1
BJASJNHBQZZWDZ-SSDOTTSWSA-N
CC(C)C[C@H]1CCOC(=O)N1
C8H15NO2
null
null
(4S)-4-(2-methylpropyl)-1,3-oxazinan-2-one
null
null
null
InChI=1S/C23H22F2O2/c1-3-13-6-8-17(18-11-16(24)7-9-19(18)25)12(2)20(13)21-22(26)14-4-5-15(10-14)23(21)27/h6-9,11,14-15,26H,3-5,10H2,1-2H3
BJASOFMSYFIRJD-UHFFFAOYSA-N
CCC1=CC=C(C(C)=C1C1=C(O)C2CCC(C2)C1=O)C1=C(F)C=CC(F)=C1
C23H22F2O2
null
null
3-{4-ethyl-2',5'-difluoro-2-methyl-[1,1'-biphenyl]-3-yl}-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C22H22ClF3N4O6S.C13H12F2N6O/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h6-9H,5,10-11H2,1-4H3;1-3,6-9,22H,4-5H2
BJASPYBDDMRRHS-UHFFFAOYSA-N
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1.CCN1N=CC(C(=O)C2=C(Cl)C(COCC(F)(F)F)=C(C=C2)[S](C)(=O)=O)=C1OC(=O)C1=CN(C)N=C1C
C35H34ClF5N10O7S
null
null
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol; 4-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1-ethyl-1H-pyrazol-5-yl 1,3-dimethyl-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C13H12FN5/c1-18(2)9-16-13-10(7-15)8-17-19(13)12-5-3-11(14)4-6-12/h3-6,8-9H,1-2H3
BJBGERKRANINRA-UHFFFAOYSA-N
CN(C)C=NC1=C(C=NN1C1=CC=C(F)C=C1)C#N
C13H12FN5
null
null
N'-[4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl]-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C25H21N3O/c1-17-14-15-23(26-18(17)2)25-27-22-13-7-6-12-21(22)24(28-25)20-11-5-4-9-19(20)10-8-16-29-3/h4-7,9,11-15H,16H2,1-3H3
BJBLUENMXPEPDI-UHFFFAOYSA-N
COCC#CC1=C(C=CC=C1)C1=NC(=NC2=C1C=CC=C2)C1=CC=C(C)C(C)=N1
C25H21N3O
null
null
2-(5,6-dimethylpyridin-2-yl)-4-[2-(3-methoxyprop-1-yn-1-yl)phenyl]quinazoline
null
null
null
InChI=1S/C25H29ClN4O/c26-21-8-6-18(7-9-21)14-19-10-13-30(16-19)17-25(11-3-12-25)29-24(31)28-23-15-20-4-1-2-5-22(20)27-23/h1-2,4-9,15,19,27H,3,10-14,16-17H2,(H2,28,29,31)
BJBRYINFIJSHQB-UHFFFAOYSA-N
ClC1=CC=C(CC2CCN(CC3(CCC3)NC(=O)NC3=CC4=CC=CC=C4N3)C2)C=C1
C25H29ClN4O
null
null
3-[1-({3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclobutyl]-1-(1H-indol-2-yl)urea
null
null
null
InChI=1S/C25H32Cl2N2O2/c1-16-20(25(31)28-22-9-5-6-10-24(22)30)14-23(19-12-11-18(26)13-21(19)27)29(16)15-17-7-3-2-4-8-17/h11-14,17,22,24,30H,2-10,15H2,1H3,(H,28,31)/t22-,24+/m0/s1
BJBSOTWVRHRCGP-LADGPHEKSA-N
CC1=C(C=C(N1CC2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C(=O)N[C@H]4CCCC[C@H]4O
C25H32Cl2N2O2
CC1=C(C=C(N1CC2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C(=O)NC4CCCCC4O
1-(cyclohexylmethyl)-5-(2,4-dichlorophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
1-(cyclohexylmethyl)-5-(2,4-dichlorophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]-2-methyl-1H-pyrrole-3-carboxamide
null
{"jp":2,"wo":1,"cn":1,"ep":2,"ca":1,"us":4}
null
InChI=1S/C24H30ClN3O4S/c1-18(2)23(27-33(30,31)28(3)4)24(29)26-15-14-20-12-13-22(21(25)17-20)32-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,17-18,23,27H,14-16H2,1-4H3,(H,26,29)
BJBTTXLDHNVVQC-UHFFFAOYSA-N
CC(C)C(N[S](=O)(=O)N(C)C)C(=O)NCCC1=CC(Cl)=C(OCC#CC2=CC=CC=C2)C=C1
C24H30ClN3O4S
null
null
N-(2-{3-chloro-4-[(3-phenylprop-2-yn-1-yl)oxy]phenyl}ethyl)-2-[(dimethylsulfamoyl)amino]-3-methylbutanamide
null
null
null
InChI=1S/C23H24ClIN6O3/c1-5-33-22-26-12-20(14(2)3)30(22)15-9-10-21(17(24)11-15)34-13-16-18(25)7-6-8-19(16)31-23(32)29(4)27-28-31/h6-12,14H,5,13H2,1-4H3
BJBUGQYYMFZPHW-UHFFFAOYSA-N
CCOC1=NC=C(C(C)C)N1C1=CC(Cl)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C23H24ClIN6O3
null
null
1-[2-({2-chloro-4-[2-ethoxy-5-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null