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chemical-structure

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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/C5H10BNO/c1-2-3-6-7-4-5-8-6/h2,7H,1,3-5H2
BKZZCRAYTWMRAY-UHFFFAOYSA-N
C=CCB1NCCO1
C5H10BNO
B1(NCCO1)CC=C
2-prop-2-enyl-1,3,2-oxazaborolidine
2-(prop-2-en-1-yl)-1,3,2-oxazaborolidine
{"alternativeparents":["CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004573","CHEMONTID:0004150"],"class":"CHEMONTID:0000498","directparent":"CHEMONTID:0001369","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromo...
null
null
InChI=1S/C11H12.5CO.2Fe/c1-8-7-9(2)11-6-4-3-5-10(8)11;5*1-2;;/h3-5,7H,6H2,1-2H3;;;;;;;
BLAAGIFSSCKVIP-UHFFFAOYSA-N
C[C]12=[CH]3[C]4(C)=[C]56[C]11=[CH]7[CH]8=[CH](C5)[Fe]78(C#[O])(C#[O])(C#[O])[Fe]23461(C#[O])C#[O]
C16H12Fe2O5
C[C]12=[CH]3[C]4(C)=[C]56[C]11=[CH]7[CH]8=[CH](C5)[Fe]78(C#[O])(C#[O])(C#[O])[Fe]23461(C#[O])C#[O]
null
1,1,2,2,2-pentakis(hydroxymethyl)-9,11-dimethyl-1-ferra-2-ferranonacyclo[5.4.0.0¹,⁸.0¹,⁹.0¹,¹⁰.0²,⁴.0²,⁵.0³,⁸.0⁷,¹¹]undeca-3(8),4,7(11),9-tetraene
null
null
null
InChI=1S/C17H23P.C4H7.Pd/c1-17(2,3)18(4)12-11-14-9-10-15-7-5-6-8-16(15)13-14;1-4(2)3;/h5-10,13H,11-12H2,1-4H3;1-2H2,3H3;/q;-1;+2
BLABYPMYGJIMMY-UHFFFAOYSA-N
CC(C)(C)[P](C)(CCC1=CC2=C(C=CC=C2)C=C1)[Pd++]12[CH2-][C]1(C)=[CH2]2 |c:12,14,17,t:8,10,(7.7,1.54,;9.24,1.54,;9.24,,;10.78,1.54,;9.24,3.08,;9.24,4.62,;7.7,3.08,;6.93,4.41,;5.39,4.41,;4.62,5.75,;3.08,5.75,;2.31,4.41,;.77,4.41,;,5.75,;.77,7.08,;2.31,7.08,;3.08,3.08,;4.62,3.08,;10.78,3.08,;11.55,4.41,;12.32,3.08,;13.86,3.0...
C21H30PPd
null
null
tert-butyl(methyl){3-methyl-1-palladabicyclo[1.1.0]but-3-ene-1,1-bis(ylium)-2-uid-1-yl}[2-(naphthalen-2-yl)ethyl]-λ⁵-phosphanyl
null
null
null
InChI=1S/C26H33ClN4O3/c1-17(2)34-23-11-10-20(14-21(23)27)24(33)30-31(12-13-32)16-18-6-8-19(9-7-18)22-15-28-25(29-22)26(3,4)5/h6-11,14-15,17,32H,12-13,16H2,1-5H3,(H,28,29)(H,30,33)
BLACRRDQSUIMLB-UHFFFAOYSA-N
CC(C)OC1=C(C=C(C=C1)C(=O)NN(CCO)CC2=CC=C(C=C2)C3=CN=C(N3)C(C)(C)C)Cl
C26H33ClN4O3
CC(C)OC1=C(C=C(C=C1)C(=O)NN(CCO)CC2=CC=C(C=C2)C3=CN=C(N3)C(C)(C)C)Cl
N'-[[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]methyl]-3-chloro-N'-(2-hydroxyethyl)-4-propan-2-yloxybenzohydrazide
N'-{[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]methyl}-3-chloro-N'-(2-hydroxyethyl)-4-(propan-2-yloxy)benzohydrazide
null
{"wo":2,"ep":1,"us":8}
null
InChI=1S/C23H21N7OS.CH2O2/c1-13-7-17(5-6-31-13)30-21(9-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-4-3-15(10-24)8-18(19)22(20)30;2-1-3/h3-4,8,11-13,17H,5-7,9H2,1-2H3;1H,(H,2,3)/t13-,17-;/m1./s1
BLADXCXTIIHBAP-UFIUYGHPSA-N
OC=O.C[C@@H]1C[C@@H](CCO1)N1C(CC2=CN3N=C(C)SC3=N2)=NC2=C1C1=CC(=CC=C1N=C2)C#N
C24H23N7O3S
null
null
2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1-[(2R,4R)-2-methyloxan-4-yl]-1H-imidazo[4,5-c]quinoline-8-carbonitrile; formic acid
null
null
null
InChI=1S/C12H4ClF3N4O4/c13-5-3-17-2-1-6(5)19-9(22)7(8(21)12(14,15)16)10(23)20-11(19)24-4-18-20/h1-4H
BLAKEMCDHPCMNL-UHFFFAOYSA-N
FC(F)(F)C(=O)[C-]1C(=O)N2N=COC2=[N+](C1=O)C1=CC=NC=C1Cl
C12H4ClF3N4O4
null
null
8-(3-chloropyridin-4-yl)-5,7-dioxo-6-(2,2,2-trifluoroacetyl)-5H,6H,7H-8λ⁵-[1,3,4]oxadiazolo[3,2-a]pyrimidin-8-ylium-6-ide
null
null
null
InChI=1S/C20H15F3IN5O2S/c1-11-8-12(15-10-32-18(24)25-15)6-7-17(11)31-9-13-14(20(21,22)23)4-3-5-16(13)29-19(30)28(2)26-27-29/h3-8,10H,9H2,1-2H3
BLAKYLZSOGBJBS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=CSC(I)=N2)C(=CC=C1)C(F)(F)F
C20H15F3IN5O2S
null
null
1-(2-{[4-(2-iodo-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18ClN3O2S.C7H8O3S/c21-16-4-1-3-15(11-16)18-13-27-19(23-18)14-6-9-24(10-7-14)20(25)26-17-5-2-8-22-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8,11-14H,6-7,9-10H2;2-5H,1H3,(H,8,9,10)
BLALALTXZXWVPA-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CCC1C2=NC(=CS2)C3=CC(=CC=C3)Cl)C(=O)OC4=CN=CC=C4
C27H26ClN3O5S2
CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CCC1C2=NC(=CS2)C3=CC(=CC=C3)Cl)C(=O)OC4=CN=CC=C4
4-methylbenzenesulfonic acid;pyridin-3-yl 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
4-methylbenzene-1-sulfonic acid; pyridin-3-yl 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/C8H5Cl2F3Se/c9-7(10,11)8(12,13)14-6-4-2-1-3-5-6/h1-5H
BLANPKWHBZRLRO-UHFFFAOYSA-N
FC(F)([Se]C1=CC=CC=C1)C(F)(Cl)Cl
C8H5Cl2F3Se
null
null
[(2,2-dichloro-1,1,2-trifluoroethyl)selanyl]benzene
null
null
null
InChI=1S/C21H11ClF7NO/c22-16-11-30-10-15(20(25,26)21(27,28)29)17(16)19(24)18(23)12-5-4-8-14(9-12)31-13-6-2-1-3-7-13/h1-11H
BLAOXMGUYGFDGI-UHFFFAOYSA-N
FC(=C(F)C1=C(Cl)C=NC=C1C(F)(F)C(F)(F)F)C1=CC(OC2=CC=CC=C2)=CC=C1
C21H11ClF7NO
null
null
3-chloro-4-[1,2-difluoro-2-(3-phenoxyphenyl)ethenyl]-5-(1,1,2,2,2-pentafluoroethyl)pyridine
null
null
null
InChI=1S/C46H69N11O14/c1-24(2)37(44(68)54-33(20-29-14-16-30(60)17-15-29)43(67)52-31(46(70)71)13-9-10-18-47)57-45(69)38(27(5)59)56-36(62)22-49-41(65)32(19-28-11-7-6-8-12-28)53-40(64)26(4)51-35(61)21-50-42(66)34(23-58)55-39(63)25(3)48/h6-8,11-12,14-17,24-27,31-34,37-38,58-60H,9-10,13,18-23,47-48H2,1-5H3,(H,49,65)(H,50,66...
BLAPKGPDKFQDSE-MDJVWYHASA-N
[H]N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(O)=O
C46H69N11O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]acetamido}propanamido]-3-phenylpropanamido]acetamido}-3-hydroxybutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]hexanoic acid
null
null
null
InChI=1S/C38H40FN9O3/c39-34-26-7-5-24-21-45(17-18-47(24)30(26)9-10-31(34)48-16-13-32(49)44-38(48)51)20-22-11-14-46(15-12-22)23-6-8-28-29(19-23)42-36(41-28)33-35(40)25-3-1-2-4-27(25)43-37(33)50/h1-4,6,8-10,19,22,24H,5,7,11-18,20-21H2,(H,41,42)(H3,40,43,50)(H,44,49,51)/t24-/m1/s1
BLAVSGBPDIOEAI-XMMPIXPASA-N
[H][C@]12CCC3=C(F)C(=CC=C3N1CCN(CC1CCN(CC1)C1=CC=C3N=C(NC3=C1)C1=C(N)C3=CC=CC=C3NC1=O)C2)N1CCC(=O)NC1=O
C38H40FN9O3
null
null
1-[(4aR)-3-({1-[2-(4-amino-2-oxo-1,2-dihydroquinolin-3-yl)-1H-1,3-benzodiazol-6-yl]piperidin-4-yl}methyl)-7-fluoro-1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinolin-8-yl]-1,3-diazinane-2,4-dione
null
null
null
InChI=1S/C17H17NO/c1-12(13-7-9-14(19)10-8-13)16-11-18(2)17-6-4-3-5-15(16)17/h3-12,19H,1-2H3
BLAYSPYHRDRCJP-UHFFFAOYSA-N
CC(C1=CN(C)C2=CC=CC=C12)C1=CC=C(O)C=C1
C17H17NO
CC(C1=CC=C(C=C1)O)C2=CN(C3=CC=CC=C32)C
4-[1-(1-methylindol-3-yl)ethyl]phenol
4-[1-(1-methyl-1H-indol-3-yl)ethyl]phenol
null
null
null
InChI=1S/C16H23NO3/c1-3-4-5-11-17-12-6-13-20-16(18)14-7-9-15(19-2)10-8-14/h7-10,12H,3-6,11,13H2,1-2H3
BLBCRPKBYNJGKZ-UHFFFAOYSA-N
CCCCCN=CCCOC(=O)C1=CC=C(OC)C=C1
C16H23NO3
null
null
3-(pentylimino)propyl 4-methoxybenzoate
null
null
null
InChI=1S/C13H7ClN6S3/c14-9-3-1-8(2-4-9)10-7-22-13(16-10)23-12-17-18-19-20(12)11-15-5-6-21-11/h1-7H
BLBFIPCNYYPYSW-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=CSC(SC2=NN=NN2C2=NC=CS2)=N1
C13H7ClN6S3
C1=CC(=CC=C1C2=CSC(=N2)SC3=NN=NN3C4=NC=CS4)Cl
4-(4-chlorophenyl)-2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole
5-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl}-1-(1,3-thiazol-2-yl)-1H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0002634","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003864","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1,"wo":1}
null
InChI=1S/C34H33INO8P/c1-39-29-19-18-26(32(20-29)40-2)22-36-31(24-41-23-25-12-6-3-7-13-25)34(30(35)21-33(36)37)44-45(38,42-27-14-8-4-9-15-27)43-28-16-10-5-11-17-28/h3-21,31,34H,22-24H2,1-2H3/t31-,34+/m0/s1
BLBHIXNNSQSOOT-AFPLUKJUSA-N
COC1=CC(=C(C=C1)CN2[C@H]([C@@H](C(=CC2=O)I)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)COCC5=CC=CC=C5)OC
C34H33INO8P
COC1=CC(=C(C=C1)CN2C(C(C(=CC2=O)I)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)COCC5=CC=CC=C5)OC
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-4-iodo-6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyridin-3-yl] diphenyl phosphate
(2S,3S)-2-[(benzyloxy)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-iodo-6-oxo-1,2,3,6-tetrahydropyridin-3-yl diphenyl phosphate
null
null
null
InChI=1S/C34H31N3O2S/c1-24-16-18-26(19-17-24)40(38,39)37-21-20-34(30(23-37)25-10-4-3-5-11-25)29-13-7-9-15-32(29)36(2)33(34)28-22-35-31-14-8-6-12-27(28)31/h3-19,22-23,33,35H,20-21H2,1-2H3/t33-,34-/m1/s1
BLBICMSOGFXSNT-ZAWQLKNBSA-N
CN1[C@H](C2=CNC3=CC=CC=C23)[C@]2(CCN(C=C2C2=CC=CC=C2)[S](=O)(=O)C2=CC=C(C)C=C2)C2=CC=CC=C12
C34H31N3O2S
null
null
(2S,3S)-2-(1H-indol-3-yl)-1-methyl-1'-(4-methylbenzenesulfonyl)-5'-phenyl-1,2,2',3'-tetrahydro-1'H-spiro[indole-3,4'-pyridine]
null
null
null
InChI=1S/C28H24F2N2O3S/c29-21-13-6-12-19(25(21)30)27-31-16-20(28(35)32(27)17-8-4-5-9-17)26(34)24-22(33)14-7-15-23(24)36-18-10-2-1-3-11-18/h1-3,6,10-13,16-17H,4-5,7-9,14-15H2
BLBKZBHVRHZQOK-UHFFFAOYSA-N
FC1=CC=CC(=C1F)C1=NC=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1CCCC1
C28H24F2N2O3S
null
null
3-cyclopentyl-2-(2,3-difluorophenyl)-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H17BrF3IN6O3/c1-3-34-19-18(22)31(11-27-19)12-7-8-17(14(9-12)21(23,24)25)35-10-13-15(26)5-4-6-16(13)32-20(33)30(2)28-29-32/h4-9,11H,3,10H2,1-2H3
BLBNJVLBQLYEQF-UHFFFAOYSA-N
CCOC1=C(Br)N(C=N1)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H17BrF3IN6O3
CCOC1=C(Br)N(C=N1)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
null
1-(2-{[4-(5-bromo-4-ethoxy-1H-imidazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H22F3NO5S/c27-18-5-7-19(8-6-18)35-24-14-17(4-9-21(24)28)26(32)20(23(31)13-15-1-2-15)11-16-3-10-25(22(29)12-16)36(30,33)34/h3-10,12,14-15,20H,1-2,11,13H2,(H2,30,33,34)
BLBRPQAIYWSCOU-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(F)C=C(CC(C(=O)CC2CC2)C(=O)C2=CC(OC3=CC=C(F)C=C3)=C(F)C=C2)C=C1
C26H22F3NO5S
null
null
4-{4-cyclopropyl-2-[4-fluoro-3-(4-fluorophenoxy)benzoyl]-3-oxobutyl}-2-fluorobenzene-1-sulfonamide
null
null
null
InChI=1S/C27H32ClN3O4/c1-18-6-4-8-20(16-18)19-11-14-30(15-12-19)26(33)24-22(25(32)29-35)9-5-13-31(27(24)34)17-21-7-2-3-10-23(21)28/h2-4,6-8,10,16,19,22,24,35H,5,9,11-15,17H2,1H3,(H,29,32)/t22-,24-/m0/s1
BLBTWPHWNFSBPW-UPVQGACJSA-N
CC1=CC=CC(=C1)C1CCN(CC1)C(=O)[C@@H]1[C@H](CCCN(CC2=C(Cl)C=CC=C2)C1=O)C(=O)NO
C27H32ClN3O4
null
null
(3S,4S)-1-[(2-chlorophenyl)methyl]-N-hydroxy-3-[4-(3-methylphenyl)piperidine-1-carbonyl]-2-oxoazepane-4-carboxamide
null
null
null
InChI=1S/C15H10ClF3N4O2.C10H11F3N2O/c16-10-5-20-14(21-6-10)25-13-4-2-1-3-12(13)23-8-11(7-22-23)24-9-15(17,18)19;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h1-8H,9H2;3-6H,1-2H3,(H,14,16)
BLBXMWCWKBWZOS-UHFFFAOYSA-N
CN(C)C(=O)NC1=CC(=CC=C1)C(F)(F)F.FC(F)(F)COC1=CN(N=C1)C1=C(OC2=NC=C(Cl)C=N2)C=CC=C1
C25H21ClF6N6O3
null
null
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea; 5-chloro-2-{2-[4-(2,2,2-trifluoroethoxy)-1H-pyrazol-1-yl]phenoxy}pyrimidine
null
null
null
InChI=1S/C32H29N13O2/c46-31-29-28(25(16-41-12-10-33-18-41)40-45(29)23-3-1-2-20(14-23)30-37-32(47)39-38-30)36-19-44(31)24-8-9-26(35-15-24)42-13-11-34-27(42)17-43(21-4-5-21)22-6-7-22/h1-3,8-15,18-19,21-22H,4-7,16-17H2,(H2,37,38,39,47)
BLCDHMPAEVQYNG-UHFFFAOYSA-N
O=C1NN=C(N1)C1=CC=CC(=C1)N1N=C(CN2C=CN=C2)C2=C1C(=O)N(C=N2)C1=CN=C(C=C1)N1C=CN=C1CN(C1CC1)C1CC1
C32H29N13O2
null
null
3-{3-[6-(6-{2-[(dicyclopropylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)-3-[(1H-imidazol-1-yl)methyl]-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C14H29N3OSi/c1-13(2,3)19(7,8)18-10-14(4,5)11-9-12(15)17(6)16-11/h9H,10,15H2,1-8H3
BLCFRHDRXPEIPT-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCC(C)(C)C1=NN(C(=C1)N)C
C14H29N3OSi
CC(C)(C)[Si](C)(C)OCC(C)(C)C1=NN(C(=C1)N)C
3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-1-methylpyrazol-5-amine
3-{1-[(tert-butyldimethylsilyl)oxy]-2-methylpropan-2-yl}-1-methyl-1H-pyrazol-5-amine
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000087","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"ca":1,"ep":1,"in":1,"wo":3}
null
InChI=1S/C20H17Cl3F3N5O2/c1-10-17(18(23)29(2)27-10)19(32)30(12-3-4-12)9-11-7-14(22)15(8-13(11)21)31-6-5-16(28-31)33-20(24,25)26/h5-8,12H,3-4,9H2,1-2H3
BLCHBIGCFLMOEK-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=C(Cl)C=C(N3C=CC(OC(F)(F)F)=N3)C(Cl)=C2)C2CC2)=C1Cl
C20H17Cl3F3N5O2
null
null
5-chloro-N-cyclopropyl-N-({2,5-dichloro-4-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H18F6N6O5S2/c1-4-41(38,39)19-18(30-20-29-14(21(23,24)25)6-8-33(19)20)17-13(35)10-15(34(31-17)11(2)3)32-7-5-12(9-16(32)36)40(37)22(26,27)28/h5-11H,4H2,1-3H3
BLCJBEHVNLJRFP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C(F)(F)F)C1=NN(C(C)C)C(=CC1=O)N1C=CC(=CC1=O)[S](=O)C(F)(F)F
C22H18F6N6O5S2
null
null
3-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-6-(2-oxo-4-trifluoromethanesulfinyl-1,2-dihydropyridin-1-yl)-1-(propan-2-yl)-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C14H13N5O2S/c1-18-12(21)9(5-16-14(18)15)11-13(22-2)19-6-8(7-20)3-4-10(19)17-11/h3-7H,1-2H3,(H2,15,16)
BLCNTMFAZUIKEF-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(C=O)=CN12)C1=CN=C(N)N(C)C1=O
C14H13N5O2S
null
null
2-(2-amino-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-3-(methylsulfanyl)imidazo[1,2-a]pyridine-6-carbaldehyde
null
null
null
InChI=1S/C21H24N2.C18H33P.CH2.2Cl.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h7-12H,1-6H3;16-18H,1-15H2;1H2;;;/q-2;;-2;2*-1;+6/i;;1+1;;;
BLCPNTHKAQLYLJ-WWEVCDPSSA-N
CC1=CC(C)=C(N2C=CN(C3=C(C)C=C(C)C=C3C)[C--]2=[Ru+6]([Cl-])([Cl-])(=[13CH2--])[P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C(C)=C1 |c:7,10,16,49,t:1,4,13,(8.06,.08,;6.82,.77,;5.49,,;4.16,.77,;2.94,.04,;4.16,2.31,;3.34,3.47,;1.65,3.47,;1.17,5.04,;2.56,6.06,;2.56,7.9,;3.89,8.67,;5.12,7.96,;3.89,10.21,;2.56,10.98,;2.56,12.4,;1.23,10.21...
C40H59Cl2N2PRu
null
null
null
null
null
null
InChI=1S/C58H38/c1-2-11-35(12-3-1)37-23-26-47-48(32-37)54(40-31-38-15-9-20-43-41-16-6-7-21-49(41)57(27-28-57)52(34-40)56(38)43)46-18-5-4-17-45(46)53(47)39-24-25-42-44-19-8-13-36-14-10-22-50(55(36)44)58(29-30-58)51(42)33-39/h1-26,31-34H,27-30H2
BLCVFSYGDAHWCB-UHFFFAOYSA-N
C1CC11C2=CC=CC=C2C2=CC=CC3=C2C1=CC(=C3)C1=C2C=CC=CC2=C(C2=CC=C3C4=CC=CC5=C4C(=CC=C5)C4(CC4)C3=C2)C2=C1C=C(C=C2)C1=CC=CC=C1
C58H38
C1CC11C2=CC=CC=C2C2=CC=CC3=C2C1=CC(=C3)C1=C2C=CC=CC2=C(C2=CC=C3C4=CC=CC5=C4C(=CC=C5)C4(CC4)C3=C2)C2=C1C=C(C=C2)C1=CC=CC=C1
null
11'-(2-phenyl-10-{spiro[cyclopropane-1,8'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan]-1'(16'),2',4',6',9',11',13'(17'),14'-octaen-5'-yl}anthracen-9-yl)spiro[cyclopropane-1,8'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan]-1'(16'),2',4',6',9',11',13'(17'),14'-octaene
null
null
null
InChI=1S/C54H37N3/c1-51-34-18-8-12-22-38(34)53(3,39-23-13-9-19-35(39)51)49-46(51)44-32-26-31(30-16-6-5-7-17-30)27-33-45-43(57(48(32)33)42(44)28-55-49)29-56-50-47(45)52(2)36-20-10-14-24-40(36)54(50,4)41-25-15-11-21-37(41)52/h5-29H,1-4H3
BLCWMYTXRNCAAQ-UHFFFAOYSA-N
CC12C3=CC=CC=C3C(C)(C3=CC=CC=C13)C1=C3C(=CN=C21)N1C2=C(C4=CC(=CC3=C14)C1=CC=CC=C1)C1=C(N=C2)C2(C)C3=CC=CC=C3C1(C)C1=CC=CC=C21
C54H37N3
null
null
1,11,18,28-tetramethyl-6-phenyl-20,23,26-triazatridecacyclo[26.6.6.6¹¹,¹⁸.1⁴,⁸.0²,²⁷.0³,²⁴.0⁹,²².0¹⁰,¹⁹.0¹²,¹⁷.0²⁹,³⁴.0³⁵,⁴⁰.0²³,⁴⁷.0⁴¹,⁴⁶]heptatetraconta-2,4(47),5,7,9(22),10(19),12,14,16,20,24,26,29,31,33,35,37,39,41,43,45-henicosaene
null
null
null
InChI=1S/C41H71N15O16/c1-17(2)13-24(53-33(64)20(42)16-57)37(68)52-23(9-11-30(61)62)34(65)49-19(5)32(63)50-22(8-10-27(43)58)36(67)56-31(18(3)4)39(70)54-25(14-28(44)59)38(69)51-21(7-6-12-48-41(46)47)35(66)55-26(40(71)72)15-29(45)60/h17-26,31,57H,6-16,42H2,1-5H3,(H2,43,58)(H2,44,59)(H2,45,60)(H,49,65)(H,50,63)(H,51,69)(H,...
BLCXNAYDSRIUNN-ZGDOFDGOSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O
C41H71N15O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C52H35NS/c1-5-17-36(18-6-1)40-33-47(38-21-9-3-10-22-38)52(48(34-40)39-23-11-4-12-24-39)53(41-29-30-46-45-27-15-16-28-50(45)54-51(46)35-41)49-32-31-42(37-19-7-2-8-20-37)43-25-13-14-26-44(43)49/h1-35H
BLCZODUEJOZDNA-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC5=C(C=C4)C6=CC=CC=C6S5)C7=C(C=C(C=C7C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1
C52H35NS
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC5=C(C=C4)C6=CC=CC=C6S5)C7=C(C=C(C=C7C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1
N-(4-phenylnaphthalen-1-yl)-N-(2,4,6-triphenylphenyl)dibenzothiophen-3-amine
N-{3,5-diphenyl-[1,1'-biphenyl]-2-yl}-N-(4-phenylnaphthalen-1-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
{"us":1}
null
InChI=1S/C25H11Br2F10N3O/c26-19-10-20(27)40(39-19)12-8-16(24(32,33)34)21(17(9-12)25(35,36)37)14-7-11(28)5-6-18(14)38-22(41)13-3-1-2-4-15(13)23(29,30)31/h1-10H,(H,38,41)
BLCZTOFQBIWCRI-UHFFFAOYSA-N
FC1=CC(=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=C1)C1=C(C=C(C=C1C(F)(F)F)N1N=C(Br)C=C1Br)C(F)(F)F
C25H11Br2F10N3O
null
null
N-[4'-(3,5-dibromo-1H-pyrazol-1-yl)-5-fluoro-2',6'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C6H13NOS2.Na/c1-6(2,8-3)4-7-5(9)10;/h4H2,1-3H3,(H2,7,9,10);
BLDAURJWUZONKJ-UHFFFAOYSA-N
[Na].COC(C)(C)CNC(S)=S
C6H13NNaOS2
[Na].COC(C)(C)CNC(S)=S
null
(2-methoxy-2-methylpropyl)[sulfanyl(carbonothioyl)]amine sodium
null
null
null
InChI=1S/C12H9F12NO3S3/c1-5(6-4-29-7(25-6)30(26)12(22,23)24)9(15,16)31(27,28)3-2-8(13,14)10(17,18)11(19,20)21/h4-5H,2-3H2,1H3
BLDHPPALLCPBDM-UHFFFAOYSA-N
CC(C1=CSC(=N1)[S](=O)C(F)(F)F)C(F)(F)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C12H9F12NO3S3
null
null
4-[1,1-difluoro-1-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)propan-2-yl]-2-trifluoromethanesulfinyl-1,3-thiazole
null
null
null
InChI=1S/C23H31FN4O4/c1-5-6-17(25)21(30)26-13-7-8-27(11-13)19-10-18-14(9-16(19)24)20(29)15(22(31)32)12-28(18)23(2,3)4/h9-10,12-13,17H,5-8,11,25H2,1-4H3,(H,26,30)(H,31,32)
BLDKGCYZTCFOGB-UHFFFAOYSA-N
CCCC(N)C(=O)NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C(C)(C)C)C(O)=O
C23H31FN4O4
null
null
7-[3-(2-aminopentanamido)pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C24H26N6OS/c1-5-26-24-30-20(16-9-12-25-13-10-16)22(32-24)19-11-14-27-23(29-19)28-18-8-6-7-17(15(2)3)21(18)31-4/h6-15H,5H2,1-4H3,(H,26,30)(H,27,28,29)
BLDKOFHMUMFJQP-UHFFFAOYSA-N
CCNC1=NC(=C(S1)C1=NC(NC2=C(OC)C(=CC=C2)C(C)C)=NC=C1)C1=CC=NC=C1
C24H26N6OS
null
null
4-[2-(ethylamino)-4-(pyridin-4-yl)-1,3-thiazol-5-yl]-N-[2-methoxy-3-(propan-2-yl)phenyl]pyrimidin-2-amine
null
null
null
InChI=1S/C23H24Cl2N2S/c1-3-11-26-13-10-17-21-18(23(26)28)6-5-7-20(21)27(12-4-2)22(17)16-9-8-15(24)14-19(16)25/h5-9,14H,3-4,10-13H2,1-2H3
BLDLLDWLLQKFQX-UHFFFAOYSA-N
CCCN1C2=CC=CC3=C2C(CCN(CCC)C3=S)=C1C1=C(Cl)C=C(Cl)C=C1
C23H24Cl2N2S
null
null
2-(2,4-dichlorophenyl)-3,10-dipropyl-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C23H20FN3O/c24-21-5-3-4-20(23-25-9-10-26-23)19(21)7-6-16-14-18(27-11-1-2-12-27)15-17-8-13-28-22(16)17/h1-5,8,11-15H,6-7,9-10H2,(H,25,26)
BLDMILGFJWDQSJ-UHFFFAOYSA-N
FC1=CC=CC(C2=NCCN2)=C1CCC1=C2OC=CC2=CC(=C1)N1C=CC=C1
C23H20FN3O
C1CN=C(N1)C2=C(C(=CC=C2)F)CCC3=C4C(=CC(=C3)N5C=CC=C5)C=CO4
2-[3-fluoro-2-[2-(5-pyrrol-1-yl-1-benzofuran-7-yl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
2-(3-fluoro-2-{2-[5-(1H-pyrrol-1-yl)-1-benzofuran-7-yl]ethyl}phenyl)-4,5-dihydro-1H-imidazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0001100","CHEMONTID:0002257","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0000076","CHEMONTID:0000079","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001045","CHEMONTID:0003152","CHEMONTID:000...
{"jp":1,"wo":1,"ep":2,"us":3}
null
InChI=1S/C14H20O2/c1-16-14-10-8-13(9-11-14)7-5-3-2-4-6-12-15/h2-3,8-11,15H,4-7,12H2,1H3/b3-2+
BLDNRHCPPMOSJU-NSCUHMNNSA-N
COC1=CC=C(CC\C=C\CCCO)C=C1
C14H20O2
COC1=CC=C(CCC=CCCCO)C=C1
null
(4E)-7-(4-methoxyphenyl)hept-4-en-1-ol
null
null
null
InChI=1S/C22H21F5N2O4S2/c1-5-7-29-18(30)15(16(33-21(31)32-6-2)17(28-29)22(25,26)27)14-12-8-10(3)11(4)9-13(12)34-19(14)35-20(23)24/h8-9,20H,5-7H2,1-4H3
BLDOZFJWQKPVLE-UHFFFAOYSA-N
CCCN1N=C(C(OC(=O)OCC)=C(C2=C(SC(F)F)SC3=CC(C)=C(C)C=C23)C1=O)C(F)(F)F
C22H21F5N2O4S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-5,6-dimethyl-1-benzothiophen-3-yl}-6-oxo-1-propyl-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C24H21ClF3N7O2/c1-3-29-13-20(36)34(2)18-8-9-19(30-12-18)31-22(37)21-32-23(24(26,27)28)33-35(21)17-7-5-14-10-16(25)6-4-15(14)11-17/h4-12,29H,3,13H2,1-2H3,(H,30,31,37)
BLDXPIBKDBAWER-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C=C(Cl)C=C3)C(F)(F)F)N=C1
C24H21ClF3N7O2
CCNCC(=O)N(C)C1=CC=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C=C(Cl)C=C3)C(F)(F)F)N=C1
null
1-(6-chloronaphthalen-2-yl)-N-{5-[2-(ethylamino)-N-methylacetamido]pyridin-2-yl}-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C25H19Br2F3N6O4S/c26-19-21(25(28,29)30)32-35(22(19)27)10-17(37)34-7-5-12(6-8-34)23-31-15(11-41-23)14-9-18(40-33-14)36-16-4-2-1-3-13(16)20(38)24(36)39/h1-4,11-12,18H,5-10H2
BLDZMKXNDPURHJ-UHFFFAOYSA-N
FC(F)(F)C1=NN(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NOC(C2)N2C(=O)C(=O)C3=CC=CC=C23)C(Br)=C1Br
C25H19Br2F3N6O4S
null
null
1-{3-[2-(1-{2-[4,5-dibromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl}-2,3-dihydro-1H-indole-2,3-dione
null
null
null
InChI=1S/C25H16F4N2O2/c26-17-6-7-19(24(29)12-17)18(9-10-33-25(32)20-3-1-2-4-23(20)28)21(14-31)15-5-8-22(27)16(11-15)13-30/h1-8,11-12,18,21H,9-10H2/t18-,21+/m0/s1
BLEDPESWBRLNAJ-GHTZIAJQSA-N
FC1=CC(F)=C(C=C1)[C@H](CCOC(=O)C1=C(F)C=CC=C1)[C@H](C#N)C1=CC(C#N)=C(F)C=C1
C25H16F4N2O2
null
null
(3R,4S)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)butyl 2-fluorobenzoate
null
null
null
InChI=1S/C16H19FO2/c1-2-4-13(14-5-8-15(17)9-6-14)7-10-16-18-11-3-12-19-16/h2,5-6,8-9,16H,3,7,10-12H2,1H3
BLEGTIWQLXTVTA-UHFFFAOYSA-N
CC=[C@]=C(CCC1OCCCO1)C1=CC=C(F)C=C1
C16H19FO2
null
null
2-[(3M)-3-(4-fluorophenyl)hexa-3,4-dien-1-yl]-1,3-dioxane
null
null
null
InChI=1S/C22H25N9O5S/c1-28(19(32)14-29-8-10-36-11-9-29)15-12-24-22(25-13-15)30-7-6-16-20(21(30)33)31(27-26-16)17-4-2-3-5-18(17)37(23,34)35/h2-5,12-13H,6-11,14H2,1H3,(H2,23,34,35)
BLEIZQQJPNRJNS-UHFFFAOYSA-N
CN(C(=O)CN1CCOCC1)C1=CN=C(N=C1)N1CCC2=C(N(N=N2)C2=C(C=CC=C2)[S](N)(=O)=O)C1=O
C22H25N9O5S
null
null
N-methyl-2-(morpholin-4-yl)-N-{2-[4-oxo-3-(2-sulfamoylphenyl)-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]pyrimidin-5-yl}acetamide
null
null
null
InChI=1S/C18H20O4Se/c1-12-11-15(19)16(18(20)22-10-9-21-3)13(2)17(12)23-14-7-5-4-6-8-14/h4-8,11,19H,9-10H2,1-3H3
BLEJYETYSFRBAT-UHFFFAOYSA-N
COCCOC(=O)C1=C(O)C=C(C)C([Se]C2=CC=CC=C2)=C1C
C18H20O4Se
null
null
2-methoxyethyl 6-hydroxy-2,4-dimethyl-3-(phenylselanyl)benzoate
null
null
null
InChI=1S/C26H31N3O7/c1-17(2)23(29-26(35)36-16-19-11-7-4-8-12-19)25(34)28-21(13-18-9-5-3-6-10-18)24(33)27-20(15-30)14-22(31)32/h3-12,15,17,20-21,23H,13-14,16H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)
BLEMVQGZGRHXOJ-UHFFFAOYSA-N
CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C=O
C26H31N3O7
null
null
3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanamido]-4-oxobutanoic acid
null
null
null
InChI=1S/C51H84N14O18/c1-24(2)15-30(52)42(74)60-34(19-40(72)73)46(78)61-32(16-25(3)4)47(79)65-41(27(7)68)49(81)59-31(9-8-14-55-51(53)54)44(76)64-36(22-66)43(75)57-20-38(70)56-21-39(71)58-37(23-67)48(80)62-33(18-28-10-12-29(69)13-11-28)45(77)63-35(50(82)83)17-26(5)6/h10-13,24-27,30-37,41,66-69H,8-9,14-23,52H2,1-7H3,(H,5...
BLEOSHJETIVOJU-VJYCKFCYSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
C51H84N14O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C44H29NO/c1-2-11-30(12-3-1)31-21-24-34(25-22-31)45(41-19-8-6-16-39(41)38-18-10-14-32-13-4-5-15-36(32)38)35-26-27-37-33(29-35)23-28-43-44(37)40-17-7-9-20-42(40)46-43/h1-29H
BLEPVHGLFKHGCM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=C(C=C4)OC6=CC=CC=C65)C7=CC=CC=C7C8=CC=CC9=CC=CC=C98
C44H29NO
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=C(C=C4)OC6=CC=CC=C65)C7=CC=CC=C7C8=CC=CC9=CC=CC=C98
N-(2-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
N-{[1,1'-biphenyl]-4-yl}-N-[2-(naphthalen-1-yl)phenyl]-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-5-amine
null
null
null
InChI=1S/C18H25N5S/c1-6-7-8-15-11-20-17(24-15)16(22-21-12-18(3,4)5)14(2)23-10-9-19-13-23/h9-11,13-14,21H,6,12H2,1-5H3
BLEVSQITKOPSLJ-UHFFFAOYSA-N
CCC#CC1=CN=C(S1)C(=NNCC(C)(C)C)C(C)N1C=CN=C1
C18H25N5S
CCC#CC1=CN=C(S1)C(=NNCC(C)(C)C)C(C)N1C=CN=C1
null
5-(but-1-yn-1-yl)-2-{1-[2-(2,2-dimethylpropyl)hydrazin-1-ylidene]-2-(1H-imidazol-1-yl)propyl}-1,3-thiazole
null
null
null
InChI=1S/C7H8F3N3S/c1-12-5-3-13-6(2-4(5)11)14-7(8,9)10/h2-3,12H,1H3,(H2,11,13)
BLFHNBVNHXYTGE-UHFFFAOYSA-N
CNC1=CN=C(C=C1N)SC(F)(F)F
C7H8F3N3S
CNC1=CN=C(C=C1N)SC(F)(F)F
3-N-methyl-6-(trifluoromethylsulfanyl)pyridine-3,4-diamine
N3-methyl-6-[(trifluoromethyl)sulfanyl]pyridine-3,4-diamine
null
{"wo":2}
null
InChI=1S/C31H29ClF2N6O3/c1-6-21(41)38-11-12-39(16(2)14-38)28-18-13-19(32)23-22-17(7-8-20(33)24(22)34)15-43-26(23)25(18)40(30(42)37-28)29-27(31(3,4)5)35-9-10-36-29/h6-10,13,16H,1,11-12,14-15H2,2-5H3/t16-/m0/s1
BLFJEICBWWJUSL-INIZCTEOSA-N
C[C@H]1CN(CCN1C2=NC(=O)N(C3=C4C(=C(C=C32)Cl)C5=C(CO4)C=CC(=C5F)F)C6=NC=CN=C6C(C)(C)C)C(=O)C=C
C31H29ClF2N6O3
CC1CN(CCN1C2=NC(=O)N(C3=C4C(=C(C=C32)Cl)C5=C(CO4)C=CC(=C5F)F)C6=NC=CN=C6C(C)(C)C)C(=O)C=C
4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-3H,4H,6H-isochromeno[4,3-h]quinazolin-3-one
null
null
null
InChI=1S/C24H43ClN4O2S/c1-4-7-9-11-12-14-16-20(15-13-10-8-5-2)19-32(30,31)18-17-22-26-27-24-23(25)21(6-3)28-29(22)24/h20,27H,4-19H2,1-3H3
BLFPBEHAIAXZOH-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)C[S](=O)(=O)CCC1=NNC2=C(Cl)C(CC)=NN12
C24H43ClN4O2S
null
null
7-chloro-6-ethyl-3-[2-(2-hexyldecanesulfonyl)ethyl]-1H-pyrazolo[3,2-c][1,2,4]triazole
null
null
null
InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2
BLFPNXIXUPFMIC-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N)Br
C19H11BrN2O3
C1=CC=C(C(=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N)Br
2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-(2-bromophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0000481","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0001168","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:000415...
null
null
InChI=1S/C43H25N3O/c44-26-27-16-19-32(20-17-27)45-37-12-3-1-10-33(37)35-21-18-30(24-40(35)45)28-8-7-9-29(22-28)31-23-36-34-11-2-4-13-38(34)46-39-14-5-6-15-41(39)47-42(25-31)43(36)46/h1-25H
BLFQKRBVBJQFOX-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=CC(=C1)C1=CC2=C3N(C4=CC=CC=C4C3=C1)C1=CC=CC=C1O2
C43H25N3O
null
null
4-[2-(3-{13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-10-yl}phenyl)-9H-carbazol-9-yl]benzonitrile
null
null
null
InChI=1S/C8H14O4/c1-6-2-3-9-8(12-6)7-10-4-5-11-7/h6-8H,2-5H2,1H3
BLGCUCJAENTICB-UHFFFAOYSA-N
CC1CCOC(O1)C1OCCO1
C8H14O4
null
null
2-(1,3-dioxolan-2-yl)-4-methyl-1,3-dioxane
null
null
null
InChI=1S/C13H16N2O5/c1-14-13(16)9-5-6-10-12(11(9)15(17)18)20-8-4-2-3-7-19-10/h5-6H,2-4,7-8H2,1H3,(H,14,16)
BLGFQQQXMPEQMT-UHFFFAOYSA-N
CNC(=O)C1=CC=C2OCCCCCOC2=C1[N](=O)=O
C13H16N2O5
null
null
N-methyl-8-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carboxamide
null
null
null
InChI=1S/C47H31N3O/c1-4-13-32(14-5-1)35-18-12-21-39(31-35)49(36-19-8-3-9-20-36)37-24-26-38(27-25-37)50-42-29-23-33-15-10-11-22-40(33)44(42)45-43(50)30-28-41-46(45)51-47(48-41)34-16-6-2-7-17-34/h1-31H
BLGFQUDNAWZVEV-UHFFFAOYSA-N
O1C(=NC2=CC=C3N(C4=CC=C5C=CC=CC5=C4C3=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H31N3O
null
null
N-phenyl-N-(4-{5-phenyl-4-oxa-6,11-diazapentacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁵,²⁰]icosa-1(20),2,5,7,9,12,14,16,18-nonaen-11-yl}phenyl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C20H28ClN5O6/c1-6-25-19(26(24-23-25)14(4)32-20(28)30-7-2)22-18(27)15-9-10-16(21)17(13(15)3)31-12-8-11-29-5/h9-10,14H,6-8,11-12H2,1-5H3
BLGISKLDYVEWKJ-UHFFFAOYSA-N
CCOC(=O)OC(C)N1N=NN(CC)C1=NC(=O)C1=C(C)C(OCCCOC)=C(Cl)C=C1
C20H28ClN5O6
null
null
1-(5-{[4-chloro-3-(3-methoxypropoxy)-2-methylbenzoyl]imino}-4-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl ethyl carbonate
null
null
null
InChI=1S/C22H22F2N6O4S/c1-12(2)34-18-7-5-6-17(30-22(31)29(3)27-28-30)14(18)10-33-21-26-16(11-35-21)15-8-13(20(23)24)19(32-4)9-25-15/h5-9,11-12,20H,10H2,1-4H3
BLGJRBFYGLATLN-UHFFFAOYSA-N
COC1=C(C=C(N=C1)C1=CSC(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)=N1)C(F)F
C22H22F2N6O4S
null
null
1-{2-[({4-[4-(difluoromethyl)-5-methoxypyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(propan-2-yloxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H19F3IN5O3/c1-3-12-9-13(21-28-19(24)20(27)35-21)7-8-18(12)34-11-15-14(16-10-23(16,25)26)5-4-6-17(15)32-22(33)31(2)29-30-32/h4-9,16H,3,10-11H2,1-2H3
BLGOQFGXVUCNQZ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=CC(=C1)C1=NC(F)=C(I)O1
C23H19F3IN5O3
null
null
1-[3-(2,2-difluorocyclopropyl)-2-{[2-ethyl-4-(4-fluoro-5-iodo-1,3-oxazol-2-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H21N2.C6H12O2/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;1-2-3-4-5-6(7)8/h9-11H,3-8H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
BLGXWQHIIMMQKS-UHFFFAOYSA-M
CCCCCC([O-])=O.CCCCCCC[N+]1=CN(C)C=C1
C17H32N2O2
null
null
3-heptyl-1-methyl-1H-imidazol-3-ium hexanoate
null
null
null
InChI=1S/C21H14ClF5N4O3S/c1-30-20(32)31(29-28-30)16-5-3-4-14(23)11(16)9-33-18-7-13(22)10(6-12(18)21(25,26)27)17-8-15(24)19(34-17)35-2/h3-8H,9H2,1-2H3
BLHCHKTZAYUTJU-UHFFFAOYSA-N
CSC1=C(F)C=C(O1)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C21H14ClF5N4O3S
null
null
1-[2-({5-chloro-4-[4-fluoro-5-(methylsulfanyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H17F3N4O3S/c1-9(2)12-5-6-14(28(21,26)27)15(23-12)24-8-22-13-7-10(17(18,19)20)3-4-11(13)16(24)25/h3-7,9,22H,8H2,1-2H3,(H2,21,26,27)
BLHFATIKVRGNHI-UHFFFAOYSA-N
CC(C)C1=NC(N2CNC3=CC(=CC=C3C2=O)C(F)(F)F)=C(C=C1)[S](N)(=O)=O
C17H17F3N4O3S
null
null
2-[4-oxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-3-yl]-6-(propan-2-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C27H30O3/c1-16(19-6-7-25-21(13-19)14-20-4-2-3-5-24(20)25)26-15-28-27(30-29-26)22-9-17-8-18(11-22)12-23(27)10-17/h2-7,13,16-18,22-23,26H,8-12,14-15H2,1H3/t16-,17?,18?,22?,23?,26-,27?/m1/s1
BLHFXTOXQHCHNE-XTQDLXIWSA-N
[H][C@@]1(COC2(OO1)C1CC3CC(C1)CC2C3)[C@H](C)C1=CC=C2C(CC3=CC=CC=C23)=C1
C27H30O3
[H]C1(COC2(OO1)C1CC3CC(C1)CC2C3)C(C)C1=CC=C2C(CC3=CC=CC=C23)=C1
null
(5'S)-5'-[(1R)-1-(9H-fluoren-2-yl)ethyl]spiro[adamantane-2,2'-[1,3,4]trioxane]
null
null
null
InChI=1S/C48H79N15O19/c1-22(2)18-28(40(74)58-27(47(81)82)8-5-15-53-48(51)52)56-34(67)20-54-42(76)31-9-6-16-62(31)45(79)23(3)55-43(77)32-10-7-17-63(32)46(80)30(21-64)60-44(78)37(24(4)65)61-39(73)26(12-13-33(50)66)57-41(75)29(19-36(70)71)59-38(72)25(49)11-14-35(68)69/h22-32,37,64-65H,5-21,49H2,1-4H3,(H2,50,66)(H,54,76)(H...
BLHHCTDEEYLXAJ-PZVIPYDDSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C48H79N15O19
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-carbamoylp...
null
null
null
InChI=1S/C38H22N2O/c1-2-8-23(9-3-1)27-21-32-30-17-16-24-10-4-5-12-28(24)37(30)41-38(32)33(22-27)31-20-26-15-14-25-11-6-18-39-35(25)34(26)36-29(31)13-7-19-40-36/h1-22H/i4D,5D,10D,12D,16D,17D,21D,22D
BLHHERAGIUNKRS-FSDGUOEVSA-N
[2H]C1=C([2H])C2=C([2H])C([2H])=C3C(OC4=C(C([2H])=C(C([2H])=C34)C3=CC=CC=C3)C3=C4C=CC=NC4=C4C(C=CC5=CC=CN=C45)=C3)=C2C([2H])=C1[2H]
C38H22N2O
[2H]C1=C([2H])C2=C([2H])C([2H])=C3C(OC4=C(C([2H])=C(C([2H])=C34)C3=CC=CC=C3)C3=C4C=CC=NC4=C4C(C=CC5=CC=CN=C45)=C3)=C2C([2H])=C1[2H]
null
8-[13-phenyl(3,4,5,6,8,9,12,14-²H₈)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-yl]-3,17-diazatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1,3,5,7,9,11,13,15,17-nonaene
null
null
null
InChI=1S/C33H42FN5O6S/c1-5-7-13-38(33-35-18-22(8-6-2)19-36-33)14-15-39-20-25(23-9-12-28-29(17-23)45-21-44-28)30(32(40)37-46(4,41)42)31(39)24-10-11-27(43-3)26(34)16-24/h9-12,16-19,25,30-31H,5-8,13-15,20-21H2,1-4H3,(H,37,40)/t25-,30-,31+/m1/s1
BLHKNPSXVCVMGA-NSQROVRMSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OC)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCOC2=C1)C1=NC=C(CCC)C=N1
C33H42FN5O6S
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[butyl(5-propylpyrimidin-2-yl)amino]ethyl}-2-(3-fluoro-4-methoxyphenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C21H20ClF3N2O6S/c1-5-27-19(28)17(14(8-26-27)33-20(29)32-10(2)3)16-12-6-11(30-4)7-13(22)18(12)31-9-15(16)34-21(23,24)25/h6-8,10H,5,9H2,1-4H3
BLHLYWHEQNHBRY-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)C)=C(C1=O)C1=C(COC2=C(Cl)C=C(OC)C=C12)SC(F)(F)F
C21H20ClF3N2O6S
null
null
5-{8-chloro-6-methoxy-3-[(trifluoromethyl)sulfanyl]-2H-chromen-4-yl}-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C8H14O4S/c1-3-4-6-11-7-5-8-12-13(2,9)10/h1H,4-8H2,2H3
BLHMBFVRLUDCFA-UHFFFAOYSA-N
C[S](=O)(=O)OCCCOCCC#C
C8H14O4S
null
null
3-(but-3-yn-1-yloxy)propyl methanesulfonate
null
null
null
InChI=1S/C23H17ClF4N4O2S/c1-12(2)14-5-4-6-19(32-22(33)31(3)29-30-32)16(14)10-34-20-9-18(24)15(8-17(20)23(26,27)28)21-7-13(25)11-35-21/h4-9,11H,1,10H2,2-3H3
BLHSBRQXXXMAIR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CC(F)=CS3)C(Cl)=C2)C(F)(F)F)C(=CC=C1)C(C)=C
C23H17ClF4N4O2S
null
null
1-(2-{[5-chloro-4-(4-fluorothiophen-2-yl)-2-(trifluoromethyl)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/C27H31N3O4/c1-17-21(20-5-2-3-6-23(20)28-17)15-18-7-9-19(10-8-18)25(31)29-24-11-13-27(12-4-14-34-27)16-22(24)26(32)30-33/h2-3,5-10,22,24,28,33H,4,11-16H2,1H3,(H,29,31)(H,30,32)/t22-,24+,27?/m0/s1
BLHUDVTWQHAQQW-KRDULZAISA-N
CC1=C(CC2=CC=C(C=C2)C(=O)N[C@@H]2CCC3(CCCO3)C[C@@H]2C(=O)NO)C2=CC=CC=C2N1
C27H31N3O4
CC1=C(CC2=CC=C(C=C2)C(=O)NC2CCC3(CCCO3)CC2C(=O)NO)C2=CC=CC=C2N1
null
(7S,8R)-N-hydroxy-8-{4-[(2-methyl-1H-indol-3-yl)methyl]benzamido}-1-oxaspiro[4.5]decane-7-carboxamide
null
null
null
InChI=1S/C18H17FN4O3/c1-11-9-20-18(24)14-10-21-23-6-4-16(22-17(14)23)25-7-5-12-8-13(19)2-3-15(12)26-11/h2-4,6,8,10-11H,5,7,9H2,1H3,(H,20,24)/t11-/m0/s1
BLHVCGQHALTBOK-NSHDSACASA-N
C[C@H]1CNC(=O)C2=C3N=C(OCCC4=CC(F)=CC=C4O1)C=CN3N=C2
C18H17FN4O3
null
null
(12S)-7-fluoro-12-methyl-2,11-dioxa-14,18,19,22-tetraazatetracyclo[14.5.2.0⁵,¹⁰.0¹⁹,²³]tricosa-1(22),5,7,9,16(23),17,20-heptaen-15-one
null
null
null
InChI=1S/C32H28ClF2N5O3S/c1-20-7-4-8-21(15-20)18-43-36-30(22-9-5-10-24(33)16-22)23-13-14-28(25(17-23)31(34)35)42-19-26-27(11-6-12-29(26)44-3)40-32(41)39(2)37-38-40/h4-17,31H,18-19H2,1-3H3
BLHXTMNSOMZXSI-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC1=CC(C)=CC=C1)C1=CC(Cl)=CC=C1)C(F)F
C32H28ClF2N5O3S
null
null
1-[2-({4-[(3-chlorophenyl)({[(3-methylphenyl)methoxy]imino})methyl]-2-(difluoromethyl)phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14F3N3O2/c1-26-13-5-3-2-4-10(13)16-23-12-7-6-11(18(19,20)21)14-15(12)24(16)9-8-22-17(14)25/h2-7H,8-9H2,1H3,(H,22,25)
BLHZTWSLIQNJRI-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NC2=CC=C(C3=C2N1CCNC3=O)C(F)(F)F
C18H14F3N3O2
null
null
2-(2-methoxyphenyl)-7-(trifluoromethyl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C20H23NOS3/c1-6-14-9-11(2)15(20-21-7-8-24-20)10-16(14)17-18(22)12(3)25-13(4)19(17)23-5/h7-10,12-13H,6H2,1-5H3
BLIDDBMJCZZJSX-UHFFFAOYSA-N
CCC1=C(C=C(C2=NC=CS2)C(C)=C1)C1=C(SC)C(C)SC(C)C1=O
C20H23NOS3
CCC1=C(C=C(C2=NC=CS2)C(C)=C1)C1=C(SC)C(C)SC(C)C1=O
null
4-[2-ethyl-4-methyl-5-(1,3-thiazol-2-yl)phenyl]-2,6-dimethyl-5-(methylsulfanyl)-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C26H27NO5S/c1-3-4-16-32-26(29)25-23(28)15-14-22-24(25)21(19-8-6-5-7-9-19)17-27(22)33(30,31)20-12-10-18(2)11-13-20/h5-15,21,28H,3-4,16-17H2,1-2H3
BLIGYVKQLLLNGQ-UHFFFAOYSA-N
CCCCOC(=O)C1=C2C(CN(C2=CC=C1O)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C26H27NO5S
null
null
butyl 5-hydroxy-1-(4-methylbenzenesulfonyl)-3-phenyl-2,3-dihydro-1H-indole-4-carboxylate
null
null
null
InChI=1S/C24H19N7O2/c1-3-7-17-9-6-11-21(31-24(32)29(2)27-28-31)19(17)16-33-23-14-15-30(26-23)22-13-12-18-8-4-5-10-20(18)25-22/h4-6,8-15H,16H2,1-2H3
BLIJXDRKRJDQHU-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=NC2=C(C=CC=C2)C=C1
C24H19N7O2
null
null
1-methyl-4-[3-(prop-1-yn-1-yl)-2-({[1-(quinolin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H15N3O/c13-7-10-1-3-11(4-2-10)12-8-14-15(9-12)5-6-16/h1-4,8-9,16H,5-7,13H2
BLILAHCBFODAOC-UHFFFAOYSA-N
C1=CC(=CC=C1CN)C2=CN(N=C2)CCO
C12H15N3O
C1=CC(=CC=C1CN)C2=CN(N=C2)CCO
2-[4-[4-(aminomethyl)phenyl]pyrazol-1-yl]ethanol
2-{4-[4-(aminomethyl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol
null
null
null
InChI=1S/C36H30O16.2K/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);;/b10-5+;;/t27-,28-,31+,32-;;/m1../s1
BLILPBKLYDWNLB-JXGTZTHASA-N
[K].[K].OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O
C36H30K2O16
null
null
(2R)-2-{[(2E)-3-[(2S,3S)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid dipotassium
null
null
null
InChI=1S/C72H109N15O28S/c1-10-35(6)57(85-65(107)47(31-55(98)99)81-60(102)41(19-21-51(90)91)76-58(100)37(8)75-66(108)49-13-12-25-87(49)71(113)43(23-26-116-9)78-67(109)50-14-11-24-86(50)70(112)40(73)29-53(94)95)69(111)84-56(34(4)5)68(110)82-46(30-54(96)97)64(106)80-44(27-33(2)3)62(104)74-36(7)59(101)79-45(28-38-15-17-39(...
BLIOPJHNCFYCOM-FJGMYUFXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C72H109N15O28S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-methylbutanamido]-3-...
null
null
null
InChI=1S/C18H30Se.3C4H9.Sn/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;3*1-3-4-2;/h10-11,19H,1-9H3;3*1,3-4H2,2H3;/q;;;;+1/p-1
BLIQHEMKXMLGQG-UHFFFAOYSA-M
CCCC[Sn](CCCC)(CCCC)[Se]C1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C |c:16,18,t:14,(,7.29,;.77,5.95,;2.31,5.95,;3.08,4.62,;4.62,4.62,;4.62,3.08,;3.29,2.31,;3.29,.77,;1.95,,;4.62,6.16,;3.29,6.93,;3.29,8.47,;1.95,9.24,;6.16,4.62,;7.7,4.62,;8.47,3.29,;10.01,3.29,;10.78,4.62,;10.01,5.95,;8.47,5.95,;7.7,7.29,;9.24,7.29,;8.47,8.6...
C30H56SeSn
CCCC[Sn](CCCC)(CCCC)[Se]C1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C
null
tributyl[(2,4,6-tri-tert-butylphenyl)selanyl]stannane
null
null
null
InChI=1S/C65H40N2O2/c1-3-14-43(15-4-1)65-66-58-33-30-42-28-26-41-27-29-45(38-57(41)63(42)64(58)67(65)52-20-5-2-6-21-52)44-18-13-19-46(34-44)53-31-32-54(56-23-10-9-22-55(53)56)49-35-50(61-39-47-16-7-11-24-59(47)68-61)37-51(36-49)62-40-48-17-8-12-25-60(48)69-62/h1-40H
BLIRMACBTOBUSD-UHFFFAOYSA-N
O1C2=CC=CC=C2C=C1C1=CC(=CC(=C1)C1=CC2=CC=CC=C2O1)C1=CC=C(C2=CC=CC(=C2)C2=CC=C3C=CC4=CC=C5N=C(N(C5=C4C3=C2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C65H40N2O2
O1C2=CC=CC=C2C=C1C1=CC(=CC(=C1)C1=CC2=CC=CC=C2O1)C1=CC=C(C2=CC=CC(=C2)C2=CC=C3C=CC4=CC=C5N=C(N(C5=C4C3=C2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
null
10-(3-{4-[3,5-bis(1-benzofuran-2-yl)phenyl]naphthalen-1-yl}phenyl)-1,2-diphenyl-1H-phenanthro[3,4-d]imidazole
null
null
null
InChI=1S/C21H22F7N3O4S/c1-4-29-17(32)18(3,36(35)10-9-19(22,23)20(24,25)21(26,27)28)12(2)16-14-8-6-5-7-13(14)15(11-30-16)31(33)34/h5-8,11-12H,4,9-10H2,1-3H3,(H,29,32)
BLITVVUJAMFLSA-UHFFFAOYSA-N
CCNC(=O)C(C)(C(C)C1=NC=C(C2=C1C=CC=C2)[N](=O)=O)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C21H22F7N3O4S
null
null
N-ethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-methyl-3-(4-nitroisoquinolin-1-yl)butanamide
null
null
null
InChI=1S/C22H15F9N6OS3/c1-10(17-15(8-32)18(39-3)35-37(17)16-6-12(9-33-34-16)20(23,24)25)36(2)19(38)11-4-13(40-21(26,27)28)7-14(5-11)41-22(29,30)31/h4-7,9-10H,1-3H3/t10-/m0/s1
BLIUDVQEDRRAQX-JTQLQIEISA-N
CSC1=NN(C([C@H](C)N(C)C(=O)C2=CC(SC(F)(F)F)=CC(SC(F)(F)F)=C2)=C1C#N)C1=CC(=CN=N1)C(F)(F)F
C22H15F9N6OS3
CSC1=NN(C(C(C)N(C)C(=O)C2=CC(SC(F)(F)F)=CC(SC(F)(F)F)=C2)=C1C#N)C1=CC(=CN=N1)C(F)(F)F
null
N-[(1S)-1-[4-cyano-3-(methylsulfanyl)-1-[5-(trifluoromethyl)pyridazin-3-yl]-1H-pyrazol-5-yl]ethyl]-N-methyl-3,5-bis[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C33H51N9O4S/c1-21(2)28-19-34-42-30(28)37-31(35-24-11-15-47(45)16-12-24)38-32(42)36-25-17-26-8-9-27(18-25)41(26)33(44)46-22(3)23-10-14-40(20-23)29(43)7-6-13-39(4)5/h6-7,19,21-27H,8-18,20H2,1-5H3,(H2,35,36,37,38)/b7-6+
BLJKLYJGCNINHS-VOTSOKGWSA-N
[H]C12CCC([H])(CC(C1)NC1=NC(NC3CC[S](=O)CC3)=NC3=C(C=NN13)C(C)C)N2C(=O)OC(C)C1CCN(C1)C(=O)\C=C\CN(C)C
C33H51N9O4S
null
null
1-{1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}ethyl 3-({2-[(1-oxo-1λ⁴-thian-4-yl)amino]-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl}amino)-8-azabicyclo[3.2.1]octane-8-carboxylate
null
null
null
InChI=1S/C12H18O8/c1-6(14)17-10-4-9(5-13)20-12(19-8(3)16)11(10)18-7(2)15/h9-13H,4-5H2,1-3H3/t9-,10+,11+,12+/m0/s1
BLJPEDOICUOLCD-IRCOFANPSA-N
CC(=O)O[C@@H]1C[C@@H](CO)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C12H18O8
CC(=O)OC1CC(CO)OC(OC(C)=O)C1OC(C)=O
null
(2S,3R,4R,6S)-3,4-bis(acetyloxy)-6-(hydroxymethyl)oxan-2-yl acetate
null
null
null
InChI=1S/C24H21BrClF3N6O4/c1-11(2)31-23(38)18-19(13(25)7-12-8-17(36)34(3)20(12)18)32-22(37)15-9-16(39-10-24(27,28)29)33-35(15)21-14(26)5-4-6-30-21/h4-7,9,11H,8,10H2,1-3H3,(H,31,38)(H,32,37)
BLJRLIANBSZOED-UHFFFAOYSA-N
CC(C)NC(=O)C1=C2N(C)C(=O)CC2=CC(Br)=C1NC(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Cl)C=CC=N1
C24H21BrClF3N6O4
null
null
5-bromo-6-[1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-amido]-1-methyl-2-oxo-N-(propan-2-yl)-2,3-dihydro-1H-indole-7-carboxamide
null
null
null
InChI=1S/C15H23N/c1-4-6-12-15(16,13(3)5-2)14-10-8-7-9-11-14/h5,7-11,13H,2,4,6,12,16H2,1,3H3
BLJRNTCTAIDIBQ-UHFFFAOYSA-N
CCCCC(C1=CC=CC=C1)(C(C)C=C)N
C15H23N
CCCCC(C1=CC=CC=C1)(C(C)C=C)N
3-methyl-4-phenyloct-1-en-4-amine
3-methyl-4-phenyloct-1-en-4-amine
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002811","substituents":["Phenylpropane","Aralkylamine","Organic nitr...
null
null
InChI=1S/C16H23N3O3S2/c20-16-13(11-17-1-5-23-6-2-17)9-15(19(21)22)10-14(16)12-18-3-7-24-8-4-18/h9-10,20H,1-8,11-12H2
BLJWIVPUFNZODG-UHFFFAOYSA-N
OC1=C(CN2CCSCC2)C=C(C=C1CN1CCSCC1)[N](=O)=O
C16H23N3O3S2
null
null
4-nitro-2,6-bis[(thiomorpholin-4-yl)methyl]phenol
null
null
null
InChI=1S/C67H63BN2O2/c1-38-18-51-53-29-48(67-35-42-23-43(36-67)25-44(24-42)37-67)28-52-50-27-47(66-32-39-20-40(33-66)22-41(21-39)34-66)15-17-56(50)70(64(52)53)68-54-30-61-62(72-60-13-9-8-12-59(60)71-61)31-57(54)69(58(19-38)63(51)68)55-16-14-46(65(2,3)4)26-49(55)45-10-6-5-7-11-45/h5-19,26-31,39-44H,20-25,32-37H2,1-4H3
BLJYLMVBVRXCAJ-UHFFFAOYSA-N
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)C6=CC(=CC7=C6N2C8=C7C=C(C=C8)C91CC2CC(C9)CC(C2)C1)C12CC3CC(C1)CC(C3)C2)C)C1=C(C=C(C=C1)C(C)(C)C)C1=CC=CC=C1)OC1=CC=CC=C1O4
C67H63BN2O2
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)C6=CC(=CC7=C6N2C8=C7C=C(C=C8)C91CC2CC(C9)CC(C2)C1)C12CC3CC(C1)CC(C3)C2)C)C1=C(C=C(C=C1)C(C)(C)C)C1=CC=CC=C1)OC1=CC=CC=C1O4
6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-23,30-dioxa-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene
6,11-bis(adamantan-1-yl)-19-{5-tert-butyl-[1,1'-biphenyl]-2-yl}-16-methyl-23,30-dioxa-2,19-diaza-1-boranonacyclo[16.15.1.1²,⁹.0³,⁸.0¹⁴,³⁴.0²⁰,³³.0²²,³¹.0²⁴,²⁹.0¹³,³⁵]pentatriaconta-3,5,7,9(35),10,12,14,16,18(34),20,22(31),24,26,28,32-pentadecaene
null
null
null
InChI=1S/C24H24N4O2S/c25-27-26-21-12-20(17-10-11-31-14-17)24(19-9-5-4-8-18(19)21)15-28(23(30)22(24)29)13-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,19-20H,4-5,8-9,12-13,15H2/t19-,20-,24+/m0/s1
BLJZASCOSNMYMT-MZLICYQSSA-N
[H][C@]12CCCCC1=C(C[C@@H](C1=CSC=C1)[C@@]21CN(CC2=CC=CC=C2)C(=O)C1=O)N=[N+]=[N-]
C24H24N4O2S
[H]C12CCCCC1=C(CC(C1=CSC=C1)C21CN(CC2=CC=CC=C2)C(=O)C1=O)N=[N+]=[N-]
null
(1R,2R,8aS)-4-azido-1'-benzyl-2-(thiophen-3-yl)-3,5,6,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-pyrrolidine]-4',5'-dione
null
null
null
InChI=1S/C19H10Cl4F3N5O2S/c1-30-18(32)31(29-28-30)13-4-2-3-10(20)9(13)7-33-14-6-11(21)8(5-12(14)22)15-16(23)34-17(27-15)19(24,25)26/h2-6H,7H2,1H3
BLKAONVSJIQZLF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(Cl)SC(=N3)C(F)(F)F)C(Cl)=C2)C(Cl)=CC=C1
C19H10Cl4F3N5O2S
null
null
1-[3-chloro-2-({2,5-dichloro-4-[5-chloro-2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H8Cl4N4O/c1-3-10-13(14-9(18)6-8(17)7-21-14)16(24(2)23-10)25-11-4-5-12(19)22-15(11)20/h1,4-7H,2H3
BLKAUKKNISXDOU-UHFFFAOYSA-N
CN1N=C(C#C)C(=C1OC1=C(Cl)N=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=N1
C16H8Cl4N4O
null
null
3,5-dichloro-2-{5-[(2,6-dichloropyridin-3-yl)oxy]-3-ethynyl-1-methyl-1H-pyrazol-4-yl}pyridine
null
null
null
InChI=1S/C6H15N2O4P/c1-3-4-7-6(9)8-5(2)13(10,11)12/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
BLKBVBYYQKAHTD-UHFFFAOYSA-N
CCCNC(=O)NC(C)[P](O)(O)=O
C6H15N2O4P
null
null
{1-[(propylcarbamoyl)amino]ethyl}phosphonic acid
null
null
null
InChI=1S/C24H21F5N6O4S/c1-4-37-22(40-12-15-13(2)7-5-9-16(15)35-23(36)34(3)32-33-35)31-30-19(21(25)26)18-11-14-8-6-10-17(20(14)38-18)39-24(27,28)29/h5-11,21H,4,12H2,1-3H3
BLKDNNASVATSIM-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C(F)F)C1=CC2=CC=CC(OC(F)(F)F)=C2O1
C24H21F5N6O4S
null
null
1-[2-({[(2-{2,2-difluoro-1-[7-(trifluoromethoxy)-1-benzofuran-2-yl]ethylidene}hydrazin-1-ylidene)(ethoxy)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C5H11NO2.ClH/c2*1-3(2)4(6)5(7)8;/h2*3-4H,6H2,1-2H3,(H,7,8);1H
BLKJBHQYWHPXQI-UHFFFAOYSA-N
CC(C)C(N)C(O)=O.CC(C)C(N)C(O)=O.Cl
C10H23ClN2O4
Cl.CC(C)C(N)C(O)=O.CC(C)C(N)C(O)=O
null
bis(2-amino-3-methylbutanoic acid) hydrochloride
null
null
null
InChI=1S/C24H31Cl2F2N3O/c1-6-9-11-24(4,5)21-20(22(25)29-30-23(21)26)19-17(27)14-16(15-18(19)28)32-13-10-12-31(7-2)8-3/h9,11,14-15H,6-8,10,12-13H2,1-5H3
BLKJHRVSUQONSN-UHFFFAOYSA-N
CCC=CC(C)(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCCCN(CC)CC)C=C1F
C24H31Cl2F2N3O
null
null
(3-{4-[3,6-dichloro-5-(2-methylhex-3-en-2-yl)pyridazin-4-yl]-3,5-difluorophenoxy}propyl)diethylamine
null
null
null
InChI=1S/C21H15Cl2F4N5O3S2/c1-3-36-18-17(28-19(23)37-18)10-7-12(22)16(8-13(10)24)34-9-11-14(32-20(33)31(2)29-30-32)5-4-6-15(11)35-21(25,26)27/h4-8H,3,9H2,1-2H3
BLKKRSACRBBLPT-UHFFFAOYSA-N
CCSC1=C(N=C(Cl)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C21H15Cl2F4N5O3S2
null
null
1-[2-({2-chloro-4-[2-chloro-5-(ethylsulfanyl)-1,3-thiazol-4-yl]-5-fluorophenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null