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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/C17H13N3O/c18-12-16-19-15-9-5-4-8-14(15)17(21)20(16)11-10-13-6-2-1-3-7-13/h1-9H,10-11H2
BKMFGJHFZSOELE-UHFFFAOYSA-N
O=C1N(CCC2=CC=CC=C2)C(=NC2=CC=CC=C12)C#N
C17H13N3O
O=C1N(CCC2=CC=CC=C2)C(=NC2=CC=CC=C12)C#N
4-oxo-3-(2-phenylethyl)quinazoline-2-carbonitrile
4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-2-carbonitrile
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C44H59N9O6/c1-2-3-4-5-6-10-19-39(55)50-37(26-30-20-22-32(54)23-21-30)42(58)53-38(25-29-14-8-7-9-15-29)43(59)51-35(18-13-24-48-44(46)47)41(57)52-36(40(45)56)27-31-28-49-34-17-12-11-16-33(31)34/h7-9,11-12,14-17,20-23,28,35-38,49,54H,2-6,10,13,18-19,24-27H2,1H3,(H2,45,56)(H,50,55)(H,51,59)(H,52,57)(H,53,58)(H4,46...
BKMFTUURHMNXHM-ZQWQDMLBSA-N
CCCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O
C44H59N9O6
null
null
N-[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]nonanamide
null
null
null
InChI=1S/C14H13N5O4S/c15-9-24-14-4-2-1-3-10(14)8-16-17-12-6-5-11(18(20)21)7-13(12)19(22)23/h5-8,17H,1-4H2
BKMHHKSQHYBWIG-UHFFFAOYSA-N
O=[N](=O)C1=CC(=C(NN=CC2=C(CCCC2)SC#N)C=C1)[N](=O)=O
C14H13N5O4S
null
null
[(2-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}cyclohex-1-en-1-yl)sulfanyl]formonitrile
null
null
null
InChI=1S/C19H25ClF2N2O2/c1-6-8-24(4)12-23-15-10-16(25-5)17(9-14(15)20)26-11-18(7-2)13(3)19(18,21)22/h6,9-10,12-13H,1,7-8,11H2,2-5H3
BKMHRLIHXSNHAT-UHFFFAOYSA-N
CCC1(COC2=C(OC)C=C(N=CN(C)CC=C)C(Cl)=C2)C(C)C1(F)F
C19H25ClF2N2O2
null
null
N'-{2-chloro-4-[(1-ethyl-2,2-difluoro-3-methylcyclopropyl)methoxy]-5-methoxyphenyl}-N-methyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C14H14BrClFN3O3/c1-3-22-4-5-23-14(21)12-10(16)6-11(17)13(18-12)20-7-9(15)8(2)19-20/h6-7H,3-5H2,1-2H3
BKMIYOLAIYIDRP-UHFFFAOYSA-N
CCOCCOC(=O)C1=NC(N2C=C(Br)C(C)=N2)=C(F)C=C1Cl
C14H14BrClFN3O3
null
null
2-ethoxyethyl 6-(4-bromo-3-methyl-1H-pyrazol-1-yl)-3-chloro-5-fluoropyridine-2-carboxylate
null
null
null
InChI=1S/C31H27NO6/c33-29(34)18-24-13-14-25(17-26(24)19-30(35)36)31(37)32(20-22-7-3-1-4-8-22)21-23-11-15-28(16-12-23)38-27-9-5-2-6-10-27/h1-17H,18-21H2,(H,33,34)(H,35,36)
BKMIZJXCMJZXJH-UHFFFAOYSA-N
OC(=O)CC1=C(CC(O)=O)C=C(C=C1)C(=O)N(CC1=CC=CC=C1)CC1=CC=C(OC2=CC=CC=C2)C=C1
C31H27NO6
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)CC(=O)O)CC(=O)O
2-[4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(carboxymethyl)phenyl]acetic acid
2-(5-{benzyl[(4-phenoxyphenyl)methyl]carbamoyl}-2-(carboxymethyl)phenyl)acetic acid
{"alternativeparents":["CHEMONTID:0002463","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0001205","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directp...
{"wo":1}
null
InChI=1S/C20H19N5O4S/c1-13-5-4-6-17(25-20(26)24(2)22-23-25)16(13)11-28-19-21-18(12-30-19)29-15-9-7-14(27-3)8-10-15/h4-10,12H,11H2,1-3H3
BKMJAUBETRLXDU-UHFFFAOYSA-N
COC1=CC=C(OC2=CSC(OCC3=C(C=CC=C3C)N3N=NN(C)C3=O)=N2)C=C1
C20H19N5O4S
null
null
1-[2-({[4-(4-methoxyphenoxy)-1,3-thiazol-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H27NO/c1-3-4-15-23-19-26(31)27(22-14-10-11-20(2)18-22)29(23)24-16-8-9-17-25(24)30-28(29)21-12-6-5-7-13-21/h5-14,16-19,27H,3-4,15H2,1-2H3/t27-,29-/m1/s1
BKMJFVPDTHTFJR-JYWUSEGQSA-N
CCCCC1=CC(=O)[C@@H](C2=CC(C)=CC=C2)[C@]11C2=CC=CC=C2N=C1C1=CC=CC=C1
C29H27NO
CCCCC1=CC(=O)C(C2=CC(C)=CC=C2)C11C2=CC=CC=C2N=C1C1=CC=CC=C1
null
(1R,5S)-2-butyl-5-(3-methylphenyl)-2'-phenylspiro[cyclopentane-1,3'-indol]-2-en-4-one
null
null
null
InChI=1S/C75H138N12O15/c1-27-31-34-50(15)63(89)62-67(93)78-54(28-2)69(95)84(24)59(44-102-43-53(36-38-88)35-32-33-37-87(29-3)30-4)72(98)83(23)58(42-75(18,19)101)66(92)79-60(48(11)12)73(99)80(20)55(39-45(5)6)65(91)76-51(16)64(90)77-52(17)68(94)81(21)56(40-46(7)8)70(96)82(22)57(41-47(9)10)71(97)85(25)61(49(13)14)74(100)86...
BKMJWQQZTNUJIG-UIKFWZCUSA-N
[H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](COC[C@@H](CCO)CCCCN(CC)CC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C
C75H138N12O15
null
null
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-{[(2R)-2-[4-(diethylamino)butyl]-4-hydroxybutoxy]methyl}-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclot...
null
null
null
InChI=1S/C17H9F3N6O/c18-10-5-12(20)16(15(6-10)27-17-22-7-11(19)8-23-17)26-9-14(24-25-26)13-3-1-2-4-21-13/h1-9H
BKMOPOSAFGBYQW-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N3C=C(N=N3)C3=CC=CC=N3)C(F)=CC(F)=C2)N=C1
C17H9F3N6O
null
null
2-{3,5-difluoro-2-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]phenoxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C14H8F2IN5O3/c15-13(16)11-4-5-20-21(11)9-2-1-3-10(22(23)24)12(9)25-14-18-6-8(17)7-19-14/h1-7,13H
BKMOVDPEPQJDQI-UHFFFAOYSA-N
FC(F)C1=CC=NN1C1=C(OC2=NC=C(I)C=N2)C(=CC=C1)[N](=O)=O
C14H8F2IN5O3
null
null
2-{2-[5-(difluoromethyl)-1H-pyrazol-1-yl]-6-nitrophenoxy}-5-iodopyrimidine
null
null
null
InChI=1S/C11H10O3/c12-11(13)7-8-5-6-14-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,12,13)/b8-7+
BKMPILQAFUNUBH-BQYQJAHWSA-N
C\1COC2=CC=CC=C2/C1=C/C(=O)O
C11H10O3
C1COC2=CC=CC=C2C1=CC(=O)O
(2E)-2-(2,3-dihydrochromen-4-ylidene)acetic acid
2-[(4E)-3,4-dihydro-2H-1-benzopyran-4-ylidene]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["1-benzopyran","Alkyl aryl ether","Benzenoid","Oxacycle","Monocarboxylic acid or derivatives","Et...
{"wo":1,"ep":3,"us":8}
null
InChI=1S/C21H15N5O4S/c22-7-14-4-15(10-25-20(14)9-24)19(8-23)18(6-21(27)30-17-11-31-12-17)13-2-1-3-16(5-13)26(28)29/h1-5,10,17-19H,6,11-12H2/t18-,19-/m0/s1
BKMVJWWFDJNJMS-OALUTQOASA-N
O=C(C[C@H]([C@@H](C#N)C1=CN=C(C#N)C(=C1)C#N)C1=CC(=CC=C1)[N](=O)=O)OC1CSC1
C21H15N5O4S
null
null
thietan-3-yl (3R,4R)-4-cyano-4-(5,6-dicyanopyridin-3-yl)-3-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C44H70N14O15/c1-22(2)14-29(38(67)54-28(43(72)73)10-5-6-12-45)55-40(69)31(19-59)52-34(62)18-51-37(66)27(11-7-13-49-44(47)48)53-39(68)30(15-23-17-50-26-9-4-3-8-24(23)26)56-41(70)33(21-61)58-42(71)32(20-60)57-36(65)25(46)16-35(63)64/h3-4,8-9,17,22,25,27-33,50,59-61H,5-7,10-16,18-21,45-46H2,1-2H3,(H,51,66)(H,52,62...
BKMWFPHWLFXEGU-XSTSSERXSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C44H70N14O15
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C24H26ClN5O3S/c1-6-15-12-16(21-22(25)26-23(33-21)34-5)10-11-20(15)32-13-18-17(14(2)3)8-7-9-19(18)30-24(31)29(4)27-28-30/h7-12,14H,6,13H2,1-5H3
BKMWWLXNSFNRBN-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Cl)N=C(O1)SC
C24H26ClN5O3S
null
null
1-[2-({4-[4-chloro-2-(methylsulfanyl)-1,3-oxazol-5-yl]-2-ethylphenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H30N2O5/c1-28-21-14-18(15-22(29-2)23(21)30-3)24(27)31-13-12-25-10-11-26-19(16-25)9-8-17-6-4-5-7-20(17)26/h4-7,14-15,19H,8-13,16H2,1-3H3
BKMYQNZQMWYCDL-UHFFFAOYSA-N
COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN3C(C2)CCC4=CC=CC=C43
C24H30N2O5
COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN3C(C2)CCC4=CC=CC=C43
2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl 3,4,5-trimethoxybenzoate
2-{1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinolin-3-yl}ethyl 3,4,5-trimethoxybenzoate
null
null
null
InChI=1S/C30H36ClFN6O3/c1-20(39)17-37-12-5-9-25(35-30(34-19-33)36-26-16-23(31)10-11-27(26)41-2)28(37)29(40)38-13-4-7-22(18-38)14-21-6-3-8-24(32)15-21/h3,6,8,10-11,15-16,22,25,28H,4-5,7,9,12-14,17-18H2,1-2H3,(H2,34,35,36)
BKNMLBGEGXKJRE-UHFFFAOYSA-N
COC1=C(NC(NC#N)=NC2CCCN(CC(C)=O)C2C(=O)N2CCCC(CC3=CC(F)=CC=C3)C2)C=C(Cl)C=C1
C30H36ClFN6O3
null
null
N-(5-chloro-2-methoxyphenyl)-N'-cyano-N''-(2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(2-oxopropyl)piperidin-3-yl)guanidine
null
null
null
InChI=1S/C23H20F3IN4O3S2/c1-4-35-20-11-14(21(33-3)36-20)13-8-9-19(16(10-13)23(24,25)26)34-12-15-17(27)6-5-7-18(15)31-22(32)30(2)28-29-31/h5-11H,4,12H2,1-3H3
BKNPNLRCQKJRLG-UHFFFAOYSA-N
CCSC1=CC(=C(OC)S1)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C23H20F3IN4O3S2
null
null
1-[2-({4-[5-(ethylsulfanyl)-2-methoxythiophen-3-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/C20H14F4O2S/c1-2-11-7-12(14-6-4-13(8-16(14)21)20(22,23)24)3-5-15(11)19-17(25)9-27-10-18(19)26/h2-8,25H,1,9-10H2
BKNPRBAQJVHJMZ-UHFFFAOYSA-N
OC1=C(C(=O)CSC1)C1=C(C=C)C=C(C=C1)C1=C(F)C=C(C=C1)C(F)(F)F
C20H14F4O2S
null
null
4-[3-ethenyl-2'-fluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-5-hydroxy-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C28H22N2O4/c1-27-17-16-21-18-24(19-8-4-2-5-9-19)33-25(21)28(27,22-10-6-3-7-11-22)29-26(34-27)20-12-14-23(15-13-20)30(31)32/h2-15,18H,16-17H2,1H3/t27-,28+/m0/s1
BKNPRNWTXGTFIK-YBFHJACQSA-N
C[C@]12CCC3=C(OC(=C3)C3=CC=CC=C3)[C@]1(N=C(O2)C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1
C28H22N2O4
CC12CCC3=C(OC(=C3)C3=CC=CC=C3)C1(N=C(O2)C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1
null
(2S,6S)-6-methyl-4-(4-nitrophenyl)-2,11-diphenyl-5,12-dioxa-3-azatricyclo[7.3.0.0²,⁶]dodeca-1(9),3,10-triene
null
null
null
InChI=1S/C40H28BNO2/c1-40(2,3)26-16-18-27(19-17-26)42-31-20-23-10-4-7-13-28(23)37-34(31)41-35-32(42)21-24-11-5-8-14-29(24)38(35)44-39-30-15-9-6-12-25(30)22-33(43-37)36(39)41/h4-22H,1-3H3
BKNRFMLDRNVDMM-UHFFFAOYSA-N
B12C3=C4C5=CC=CC=C5C=C3N(C6=CC7=CC=CC=C7C(=C61)OC8=C2C(=CC9=CC=CC=C98)O4)C1=CC=C(C=C1)C(C)(C)C
C40H28BNO2
B12C3=C4C5=CC=CC=C5C=C3N(C6=CC7=CC=CC=C7C(=C61)OC8=C2C(=CC9=CC=CC=C98)O4)C1=CC=C(C=C1)C(C)(C)C
22-(4-tert-butylphenyl)-12,34-dioxa-22-aza-1-boranonacyclo[19.11.1.13,31.02,11.04,9.013,33.014,19.023,32.025,30]tetratriaconta-2,4,6,8,10,13(33),14,16,18,20,23,25,27,29,31-pentadecaene
22-(4-tert-butylphenyl)-12,34-dioxa-22-aza-1-boranonacyclo[19.11.1.1³,³¹.0²,¹¹.0⁴,⁹.0¹³,³³.0¹⁴,¹⁹.0²³,³².0²⁵,³⁰]tetratriaconta-2(11),3,5,7,9,13,15,17,19,21(33),23(32),24,26,28,30-pentadecaene
null
null
null
InChI=1S/C8H12.3C6H15P.Ru/c1-2-4-6-8-7-5-3-1;3*1-4-7(5-2)6-3;/h1-2,7-8H,3-6H2;3*4-6H2,1-3H3;/b2-1-,8-7-;;;;
BKNRSTLLWPKPGL-SUESZSCISA-N
CC[P](CC)(CC)[Ru]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)([P](CC)(CC)CC)[P](CC)(CC)CC |c:8,14,(9.32,6.89,;9.32,5.35,;7.99,4.59,;7.99,3.05,;9.32,2.28,;9.32,3.81,;10.66,4.59,;5.33,6.12,;6.72,16.7,;9.28,15.2,;9.28,12.21,;6.72,10.72,;3.73,10.72,;1.16,12.21,;1.16,15.2,;3.73,16.7,;2.66,4.59,;1.33,5.35,;1.33,6.89,;2.66,3.05,;1.33,2.2...
C26H57P3Ru
CC[P](CC)(CC)[Ru]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)([P](CC)(CC)CC)[P](CC)(CC)CC
null
null
null
null
null
InChI=1S/C19H25F4N7O2/c1-32-8-14(13-6-25-28-30(13)9-19(21,22)23)29-7-12(17(20)27-29)26-18(31)16(24)15(10-2-3-10)11-4-5-11/h6-7,10-11,14-16H,2-5,8-9,24H2,1H3,(H,26,31)/t14?,16-/m0/s1
BKNSVBDVGGIZRY-WMCAAGNKSA-N
null
C19H25F4N7O2
null
(2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]propanamide
(2S)-2-amino-3,3-dicyclopropyl-N-(3-fluoro-1-{2-methoxy-1-[1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-5-yl]ethyl}-1H-pyrazol-4-yl)propanamide
null
null
null
InChI=1S/C21H17ClFN3O5S/c1-3-30-19(28)14(7-24)12-6-17-13(5-16(12)23)18(27)15(20(29)31-4-2)10-26(17)9-11-8-25-21(22)32-11/h5-6,8,10,14H,3-4,9H2,1-2H3
BKNUZUZVNSQOJX-UHFFFAOYSA-N
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)C(C#N)C(=O)OCC)CC3=CN=C(S3)Cl
C21H17ClFN3O5S
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)C(C#N)C(=O)OCC)CC3=CN=C(S3)Cl
ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-4-oxoquinoline-3-carboxylate
ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
null
null
null
InChI=1S/C32H29BrClFN2O/c1-20-14-21(2)32(31(38)15-20)30(37-19-22-6-4-3-5-7-22)17-26(23-8-11-25(34)12-9-23)27(18-36)24-10-13-29(35)28(33)16-24/h3-13,16,20,26-27H,14-15,17,19H2,1-2H3
BKNYZIBJAFQHQM-UHFFFAOYSA-N
CC1CC(C)=C(C(CC(C(C#N)C2=CC(Br)=C(F)C=C2)C2=CC=C(Cl)C=C2)=NCC2=CC=CC=C2)C(=O)C1
C32H29BrClFN2O
CC1CC(C)=C(C(CC(C(C#N)C2=CC(Br)=C(F)C=C2)C2=CC=C(Cl)C=C2)=NCC2=CC=CC=C2)C(=O)C1
null
5-(benzylimino)-2-(3-bromo-4-fluorophenyl)-3-(4-chlorophenyl)-5-(2,4-dimethyl-6-oxocyclohex-1-en-1-yl)pentanenitrile
null
null
null
InChI=1S/C27H12BrCl3F4N4O2/c28-13-6-8-19(15(10-13)24(40)14-3-1-2-4-18(14)32)37-26(41)23-22(31)25-36-20(12-5-7-16(29)17(30)9-12)11-21(27(33,34)35)39(25)38-23/h1-11H,(H,37,41)
BKNZAVKPCLCNIN-UHFFFAOYSA-N
FC1=C(C=CC=C1)C(=O)C1=C(NC(=O)C2=NN3C(N=C(C=C3C(F)(F)F)C3=CC(Cl)=C(Cl)C=C3)=C2Cl)C=CC(Br)=C1
C27H12BrCl3F4N4O2
null
null
N-[4-bromo-2-(2-fluorobenzoyl)phenyl]-3-chloro-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
null
null
null
InChI=1S/2C16H8ClF5O4.Ba.2K/c2*17-10-2-1-7(16(20,21)22)5-8(10)6-3-9(13(19)11(18)4-6)12(14(23)24)15(25)26;;;/h2*1-5,12H,(H,23,24)(H,25,26);;;
BKOCJYZDSSYPLZ-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=C(F)C(F)=CC(=C1)C1=CC(=CC=C1Cl)C(F)(F)F.OC(=O)C(C(O)=O)C1=C(F)C(F)=CC(=C1)C1=CC(=CC=C1Cl)C(F)(F)F.[K].[K].[Ba]
C32H16BaCl2F10K2O8
null
null
bis(2-[2'-chloro-4,5-difluoro-5'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]propanedioic acid) barium dipotassium
null
null
null
InChI=1S/C10H13N3O3S/c1-15-6-3-4-8(16-2)7(5-6)12-9(14)10(17)13-11/h3-5H,11H2,1-2H3,(H,12,14)(H,13,17)
BKODEFXFKSJTIZ-UHFFFAOYSA-N
COC1=CC(NC(=O)C(=S)NN)=C(OC)C=C1
C10H13N3O3S
null
null
1-(aminocarbamothioyl)-N-(2,5-dimethoxyphenyl)formamide
null
null
null
InChI=1S/C26H26N2O3/c1-2-26-15-8-17-27-18-14-21(24(26)27)20-11-6-7-12-22(20)28(23(29)13-16-26)25(30)31-19-9-4-3-5-10-19/h3-7,9-12,14,18H,2,8,13,15-17H2,1H3/t26-/m1/s1
BKOGHGWAGXOUAE-AREMUKBSSA-N
CC[C@]12CCCN3C=CC(=C13)C1=CC=CC=C1N(C(=O)OC1=CC=CC=C1)C(=O)CC2
C26H26N2O3
CCC12CCCN3C=CC(=C13)C1=CC=CC=C1N(C(=O)OC1=CC=CC=C1)C(=O)CC2
null
phenyl (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,17-pentaene-8-carboxylate
null
null
null
InChI=1S/C9H14O/c1-6-7-2-3-8(4-7)9(6)5-10/h7-10H,1-5H2/t7-,8+,9?/m1/s1
BKOHMYPYINVYTL-QMYPBOBQSA-N
[H][C@]12CC[C@]([H])(C1)C(=C)C2CO
C9H14O
[H]C12CCC([H])(C1)C(=C)C2CO
null
[(1S,4R)-3-methylidenebicyclo[2.2.1]heptan-2-yl]methanol
null
null
null
InChI=1S/C22H23ClN2O5S/c1-4-5-25-22(23)15-10-31(29,30)21-12(3)8-13(9-14(21)19(15)24-25)20(28)18-16(26)6-11(2)7-17(18)27/h8-9,11,26H,4-7,10H2,1-3H3
BKOJZSIABMQNIU-UHFFFAOYSA-N
CCCN1N=C2C(C[S](=O)(=O)C3=C(C)C=C(C=C23)C(=O)C2=C(O)CC(C)CC2=O)=C1Cl
C22H23ClN2O5S
null
null
3-chloro-8-(2-hydroxy-4-methyl-6-oxocyclohex-1-ene-1-carbonyl)-6-methyl-2-propyl-2H,4H-5λ⁶-thiochromeno[4,3-c]pyrazole-5,5-dione
null
null
null
InChI=1S/C25H26F2N4O3S/c1-6-33-22-19(13-35-23(22)24(26)27)17-10-16(4)21(11-15(17)3)34-12-18-14(2)8-7-9-20(18)31-25(32)30(5)28-29-31/h7-11,13,24H,6,12H2,1-5H3
BKONTLZRJKORER-UHFFFAOYSA-N
CCOC1=C(SC=C1C1=C(C)C=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(C)=C1)C(F)F
C25H26F2N4O3S
null
null
1-[2-({4-[5-(difluoromethyl)-4-ethoxythiophen-3-yl]-2,5-dimethylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15P.C12H10N.C7H8O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-6-2-4-7(5-3-6)11(8,9)10;/h1-15H;1-6,8-9H,13H2;2-5H,1H3,(H,8,9,10);/q;-1;;+2/p-1
BKOOXVNUDYTIMJ-UHFFFAOYSA-M
CC1=CC=C(C=C1)[S](=O)(=O)[O-][Pd++]1([NH2]C2=CC=CC=C2C2=CC=CC=[C-]12)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:3,5,16,18,23,32,34,39,41,46,48,t:1,14,21,25,30,37,44,(3.95,,;4.48,1.45,;3.49,2.63,;4.01,4.07,;5.53,4.34,;6.52,3.16,;5.99,1.71,;6.06,5.79,;7.5,5.26,;6.58,7.24,;4.61,6.32,;4.34,7.83,;4.61,9.35,;3.43,10.34,;3.7...
C37H32NO3PPdS
null
null
null
null
null
null
InChI=1S/C13H7Cl2F3O3S/c14-9-6-7-10(15)12(21-22(19,20)13(16,17)18)11(9)8-4-2-1-3-5-8/h1-7H
BKOSDTAXBAXMJK-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)OC1=C(C(Cl)=CC=C1Cl)C1=CC=CC=C1
C13H7Cl2F3O3S
null
null
3,6-dichloro-[1,1'-biphenyl]-2-yl trifluoromethanesulfonate
null
null
null
InChI=1S/3C28H24N5O2.Nd/c3*1-19-24(27(34)32(30-19)22-15-9-5-10-16-22)26(21-13-7-4-8-14-21)29-25-20(2)31(3)33(28(25)35)23-17-11-6-12-18-23;/h3*4-18H,1-3H3;/q3*-1;+3
BKOUOEWYLHPUQW-UHFFFAOYSA-N
C1=CC(N2C3=[O][Nd+3]456789%10[O]=C%11N(C%12=CC=CC=C%12)N=C(C)[C-]%11C(=[N]4C3=C(N2C)C)C2=CC=CC=C2)=CC=C1.C1=CC(N2C(C([N]5=C(C3=CC=CC=C3)[C-]3C(C)=NN(C3=[O]6)C3=CC=CC=C3)=C(N2C)C)=[O]7)=CC=C1.C1=CC(N2C(C([N]8=C(C3=CC=CC=C3)[C-]3C(C)=NN(C3=[O]9)C3=CC=CC=C3)=C(N2C)C)=[O]%10)=CC=C1
C84H72N15NdO6
null
null
null
null
null
null
InChI=1S/C45H74N12O13/c1-9-24(6)35(56-38(63)28(46)16-13-17-49-45(47)48)42(67)53-29(18-22(2)3)39(64)50-21-32(59)51-25(7)37(62)52-31(20-33(60)61)41(66)57-36(26(8)58)43(68)54-30(19-27-14-11-10-12-15-27)40(65)55-34(23(4)5)44(69)70/h10-12,14-15,22-26,28-31,34-36,58H,9,13,16-21,46H2,1-8H3,(H,50,64)(H,51,59)(H,52,62)(H,53,67)...
BKPFTYYGZPHRAZ-IBXHOMIYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C45H74N12O13
CCC(C)C(NC(=O)C(N)CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]acetamido}propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C19H20ClN5O3S/c1-11(12-9-13(12)17-7-8-18(27-3)29-17)21-28-10-14-15(20)5-4-6-16(14)25-19(26)24(2)22-23-25/h4-8,12-13H,9-10H2,1-3H3
BKPFZICUSKFEGO-UHFFFAOYSA-N
COC1=CC=C(S1)C1CC1C(C)=NOCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O
C19H20ClN5O3S
null
null
1-(3-chloro-2-{[({1-[2-(5-methoxythiophen-2-yl)cyclopropyl]ethylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H30FN3O2/c1-4-35-29(34)15-22-8-7-21-14-28(32(2)18-19-5-10-24(30)11-6-19)26(16-25(21)22)20-9-12-27-23(13-20)17-31-33(27)3/h5-6,9-14,16-17,22H,4,7-8,15,18H2,1-3H3
BKPGNRCYRWCNCW-UHFFFAOYSA-N
CCOC(=O)CC1CCC2=CC(N(C)CC3=CC=C(F)C=C3)=C(C=C12)C1=CC=C2N(C)N=CC2=C1
C29H30FN3O2
null
null
ethyl 2-(5-{[(4-fluorophenyl)methyl](methyl)amino}-6-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1H-inden-1-yl)acetate
null
null
null
InChI=1S/C29H28BrClN6O2/c1-3-36(2)29(39)25-24(18-11-6-4-7-12-18)19-13-8-5-9-15-21(19)33-26(25)34-28(38)22-17-23(30)35-37(22)27-20(31)14-10-16-32-27/h4,6-7,10-12,14,16-17H,3,5,8-9,13,15H2,1-2H3,(H,33,34,38)
BKPHMIKRQRYHNJ-UHFFFAOYSA-N
CCN(C)C(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)N=C2CCCCCC2=C1C1=CC=CC=C1
C29H28BrClN6O2
null
null
3-bromo-1-(3-chloropyridin-2-yl)-N-{3-[ethyl(methyl)carbamoyl]-4-phenyl-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-2-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H14F3NO3/c1-4-8(3)20-7-10(16(22)23-5-2)15(21)9-6-11(17)12(18)13(19)14(9)20/h4,6-8H,1,5H2,2-3H3
BKPIYFHBRBUXNZ-UHFFFAOYSA-N
CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)F)C(C)C=C
C16H14F3NO3
CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)F)C(C)C=C
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
ethyl 1-(but-3-en-2-yl)-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0004403","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C19H27O9P.C6H15N/c1-19(2)27-16-15(22-9-10-24-29(3,20)21)14-13(25-18(16)28-19)11-23-17(26-14)12-7-5-4-6-8-12;1-4-7(5-2)6-3/h4-8,13-18H,9-11H2,1-3H3,(H,20,21);4-6H2,1-3H3/t13-,14+,15+,16-,17+,18-;/m1./s1
BKPLTRUZTHVFSB-LVDFASBSSA-N
CCN(CC)CC.[H][C@@]12OC(C)(C)O[C@]1([H])[C@@H](OCCO[P](C)(O)=O)[C@@]1([H])O[C@H](OC[C@@]1([H])O2)C1=CC=CC=C1
C25H42NO9P
null
null
(2-{[(1R,3R,7R,8S,9S,11S)-5,5-dimethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.0³,⁷]tridecan-8-yl]oxy}ethoxy)(methyl)phosphinic acid; triethylamine
null
null
null
InChI=1S/C15H9BrF2O4.C6H15N.K/c16-8-2-3-9(12(18)6-8)7-1-4-11(17)10(5-7)13(14(19)20)15(21)22;1-4-7(5-2)6-3;/h1-6,13H,(H,19,20)(H,21,22);4-6H2,1-3H3;
BKPMDXJAYODSDI-UHFFFAOYSA-N
[K].CCN(CC)CC.OC(=O)C(C(O)=O)C1=C(F)C=CC(=C1)C1=C(F)C=C(Br)C=C1
C21H24BrF2KNO4
null
null
2-{4'-bromo-2',4-difluoro-[1,1'-biphenyl]-3-yl}propanedioic acid triethylamine potassium
null
null
null
InChI=1S/C20H25NO/c1-21-13-18-16-8-4-3-7-15(16)9-10-17(18)19(14-21)20(22)11-5-2-6-12-20/h3-4,7-10,19,22H,2,5-6,11-14H2,1H3
BKPYQKWOYBVUTB-UHFFFAOYSA-N
CN1CC(C2=C(C1)C3=CC=CC=C3C=C2)C4(CCCCC4)O
C20H25NO
CN1CC(C2=C(C1)C3=CC=CC=C3C=C2)C4(CCCCC4)O
1-(2-methyl-3,4-dihydro-1H-benzo[h]isoquinolin-4-yl)cyclohexan-1-ol
1-{2-methyl-1H,2H,3H,4H-benzo[h]isoquinolin-4-yl}cyclohexan-1-ol
null
{"wo":2}
null
InChI=1S/C28H36N6O3/c1-6-11-21-13-10-14-24(34-28(35)32(5)30-31-34)23(21)18-37-26-16-15-22(17-20(26)8-3)33-19-29-27(36-9-4)25(33)12-7-2/h10,13-17,19H,6-9,11-12,18H2,1-5H3
BKPZXSBVIXKCGZ-UHFFFAOYSA-N
CCCC1=C(OCC)N=CN1C1=CC(CC)=C(OCC2=C(C=CC=C2CCC)N2N=NN(C)C2=O)C=C1
C28H36N6O3
null
null
1-(2-{[4-(4-ethoxy-5-propyl-1H-imidazol-1-yl)-2-ethylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23ClF4N4O5S2/c1-2-9-39-10-8-37-21(35)5-7-38-22-17(4-3-6-31-22)40-18-12-16(15(26)11-14(18)25)32-20(34)13-19(24(27,28)29)33(30)23(32)36/h3-4,6,11-13H,2,5,7-10,30H2,1H3
BKQBJUPTBCXVDP-UHFFFAOYSA-N
CCCSCCOC(=O)CCOC1=C(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(N)C2=O)C(F)(F)F)C=CC=N1
C24H23ClF4N4O5S2
null
null
2-(propylsulfanyl)ethyl 3-{[3-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)pyridin-2-yl]oxy}propanoate
null
null
null
InChI=1S/C19H19ClN6O4S/c1-11-9-29-18(22-30-11)12-7-8-16(21-17(12)20)28-10-13-14(5-4-6-15(13)31-3)26-19(27)25(2)23-24-26/h4-8,11H,9-10H2,1-3H3
BKQBTXHOUBELDO-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C(Cl)=N1)C1=NOC(C)CO1
C19H19ClN6O4S
null
null
1-[2-({[6-chloro-5-(6-methyl-5,6-dihydro-1,4,2-dioxazin-3-yl)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H40BrNO6/c1-3-4-5-11-14-25(34)15-12-9-7-6-8-10-13-16-26-27-30(29(35)37-26,21-36-22(2)33)32-28(38-27)23-17-19-24(31)20-18-23/h10,13,17-20,26-27H,3-9,11-12,14-16,21H2,1-2H3/b13-10+/t26-,27-,30+/m1/s1
BKQISXCDLVSDOP-IZRBVKMVSA-N
[H][C@]12OC(=N[C@]1(COC(C)=O)C(=O)O[C@@H]2C\C=C\CCCCCCC(=O)CCCCCC)C1=CC=C(Br)C=C1
C30H40BrNO6
[H]C12OC(=NC1(COC(C)=O)C(=O)OC2CC=CCCCCCCC(=O)CCCCCC)C1=CC=C(Br)C=C1
null
[(3aS,6R,6aS)-2-(4-bromophenyl)-4-oxo-6-[(2E)-10-oxohexadec-2-en-1-yl]-3aH,4H,6H,6aH-furo[3,4-d][1,3]oxazol-3a-yl]methyl acetate
null
null
null
InChI=1S/C16H13Cl2F2N3O3/c17-4-1-5-21-14-12(20)11-9(15(24)26-14)2-3-10(19)13(11)25-16-22-6-8(18)7-23-16/h2-3,6-7,12,14,21H,1,4-5H2
BKQMFYXKKMPCMM-UHFFFAOYSA-N
FC1C(NCCCCl)OC(=O)C2=CC=C(F)C(OC3=NC=C(Cl)C=N3)=C12
C16H13Cl2F2N3O3
null
null
3-[(3-chloropropyl)amino]-5-[(5-chloropyrimidin-2-yl)oxy]-4,6-difluoro-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C21H15Cl2F3N6OS/c1-3-11-8-15(29-30-19(11)32-9-13(22)18(23)31-32)12-6-4-5-7-14(12)28-20(33)16-17(21(24,25)26)27-10(2)34-16/h4-9H,3H2,1-2H3,(H,28,33)
BKQWIXIFQHEPMG-UHFFFAOYSA-N
CCC1=C(N=NC(=C1)C1=C(NC(=O)C2=C(N=C(C)S2)C(F)(F)F)C=CC=C1)N1C=C(Cl)C(Cl)=N1
C21H15Cl2F3N6OS
null
null
N-{2-[6-(3,4-dichloro-1H-pyrazol-1-yl)-5-ethylpyridazin-3-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C12H9ClF4N4O/c1-21-5-7(10(20-21)12(15,16)17)11(22)19-18-6-2-3-9(14)8(13)4-6/h2-5,18H,1H3,(H,19,22)
BKQYWLXLMITPQC-UHFFFAOYSA-N
CN1C=C(C(=O)NNC2=CC(Cl)=C(F)C=C2)C(=N1)C(F)(F)F
C12H9ClF4N4O
null
null
N'-(3-chloro-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C21H18ClN3O2/c1-27-16-10-15(9-13-5-7-14(22)8-6-13)24-19(11-16)21-23-12-17-18(25-21)3-2-4-20(17)26/h5-8,10-12H,2-4,9H2,1H3
BKRBNVFPCCAZHD-UHFFFAOYSA-N
COC1=CC(CC2=CC=C(Cl)C=C2)=NC(=C1)C1=NC=C2C(=O)CCCC2=N1
C21H18ClN3O2
null
null
2-{6-[(4-chlorophenyl)methyl]-4-methoxypyridin-2-yl}-5,6,7,8-tetrahydroquinazolin-5-one
null
null
null
InChI=1S/C22H21Cl2N3O/c23-18-10-9-17(19(24)13-18)15-27-21(28)14-20(26-11-5-2-6-12-26)22(25-27)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2
BKRHVTUEHCGVJS-UHFFFAOYSA-N
ClC1=CC(Cl)=C(CN2N=C(C3=CC=CC=C3)C(=CC2=O)N2CCCCC2)C=C1
C22H21Cl2N3O
O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0000208","CHEMONTID:0001924","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C18H15N5O3/c1-2-26-18(25)11(7-10-5-3-4-6-14(10)24)16-12(8-19)15(21)13(9-20)17(22)23-16/h3-7,24H,2H2,1H3,(H4,21,22,23)
BKRIXFXRAIFOCR-UHFFFAOYSA-N
CCOC(=O)C(=CC1=C(O)C=CC=C1)C1=C(C#N)C(N)=C(C#N)C(N)=N1
C18H15N5O3
null
null
ethyl 2-(4,6-diamino-3,5-dicyanopyridin-2-yl)-3-(2-hydroxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C37H40F3N9O3/c1-3-25-28(39)6-5-21-13-24(50)15-26(30(21)25)32-31(40)33-27(18-42-32)34(45-36(44-33)52-20-37-7-4-10-49(37)19-22(38)16-37)43-17-23-14-29(46-47(23)2)35(51)48-11-8-41-9-12-48/h5-6,13-15,18,22,41,50H,3-4,7-12,16-17,19-20H2,1-2H3,(H,43,44,45)/t22-,37+/m1/s1
BKRKRLJRBOKIDL-TXQSWDKBSA-N
CCC1=C(F)C=CC2=C1C(=CC(O)=C2)C1=C(F)C2=C(C=N1)C(NCC1=CC(=NN1C)C(=O)N1CCNCC1)=NC(OC[C@@]13CCCN1C[C@H](F)C3)=N2
C37H40F3N9O3
CCC1=C(F)C=CC2=C1C(=CC(O)=C2)C1=C(F)C2=C(C=N1)C(NCC1=CC(=NN1C)C(=O)N1CCNCC1)=NC(OCC13CCCN1CC(F)C3)=N2
null
4-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-8-fluoro-4-({[1-methyl-3-(piperazine-1-carbonyl)-1H-pyrazol-5-yl]methyl}amino)pyrido[4,3-d]pyrimidin-7-yl)-5-ethyl-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C26H32N2OS/c1-18-13-15-20(16-14-18)24(29)28(26(5,6)7)22-17-21(19-11-9-8-10-12-19)23(30-22)27-25(2,3)4/h8-17,27H,1-7H3
BKRNUYMMYXOMRC-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)N(C1=CC(=C(NC(C)(C)C)S1)C1=CC=CC=C1)C(C)(C)C
C26H32N2OS
CC1=CC=C(C=C1)C(=O)N(C1=CC(=C(NC(C)(C)C)S1)C1=CC=CC=C1)C(C)(C)C
null
N-tert-butyl-N-[5-(tert-butylamino)-4-phenylthiophen-2-yl]-4-methylbenzamide
null
null
null
InChI=1S/C18H17NO2S/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-22(18,20)21/h2-10,17H,11-12H2,1H3
BKROUVFJWIEFJC-UHFFFAOYSA-N
CN1CC(C2=CC=C3C(C=C[S]3(=O)=O)=C2)C2=CC=CC=C2C1
C18H17NO2S
CN1CC(C2=CC=CC=C2C1)C3=CC4=C(C=C3)S(=O)(=O)C=C4
5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-benzothiophene 1,1-dioxide
5-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-1λ⁶-benzothiophene-1,1-dione
{"alternativeparents":["CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0000505","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002955","directparent":"CHEMONTID:0002955","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol...
{"ca":2}
null
InChI=1S/C24H27N3O4S/c1-4-14-30-20-9-8-19(17-22(20)29-3)10-13-26-24(28)21(31-15-5-2)7-6-16-32-23-11-12-25-18-27-23/h1-2,8-9,11-12,17-18,21H,6-7,10,13-16H2,3H3,(H,26,28)
BKRQDIIPQWRDCN-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCNC(=O)C(CCCSC2=NC=NC=C2)OCC#C)=C1
C24H27N3O4S
COC1=C(OCC#C)C=CC(CCNC(=O)C(CCCSC2=NC=NC=C2)OCC#C)=C1
null
N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)-5-(pyrimidin-4-ylsulfanyl)pentanamide
null
null
null
InChI=1S/C21H20F3N3O/c1-5-17-19(15-8-7-14(28-6-2)9-12(15)3)21(27(4)26-17)25-18-11-13(22)10-16(23)20(18)24/h5,7-11,25H,1,6H2,2-4H3
BKRTYZKZERZZHW-UHFFFAOYSA-N
CCOC1=CC(C)=C(C=C1)C1=C(NC2=C(F)C(F)=CC(F)=C2)N(C)N=C1C=C
C21H20F3N3O
null
null
3-ethenyl-4-(4-ethoxy-2-methylphenyl)-1-methyl-N-(2,3,5-trifluorophenyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11-,12-/m1/s1
BKSBSWKRQZCHQR-UYZPKGHCSA-N
CC[C@@H](C)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
C14H24N4O4
CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
(3R,4R,5S)-4-acetamido-3-[(2R)-butan-2-yl]oxy-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
(3R,4R,5S)-3-[(2R)-butan-2-yloxy]-5-carbamimidamido-4-acetamidocyclohex-1-ene-1-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000475"],"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Acetamide","Guanidine","Secondary car...
{"wo":1}
null
InChI=1S/C27H43NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-24-21(4)28-25(7-3)23(6-2)26(24)30-27(29)22-19-20-22/h17-18,22H,5-16,19-20H2,1-4H3
BKSDNLVPXRFBRK-UHFFFAOYSA-N
CCCCCCCCCCCC=CC1=C(C)N=C(CC)C(CC)=C1OC(=O)C1CC1
C27H43NO2
null
null
2,3-diethyl-6-methyl-5-(tridec-1-en-1-yl)pyridin-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C11H14N2O/c1-8-5-4-6-9(2)11(8)7-12-13-10(3)14/h4-7H,1-3H3,(H,13,14)/b12-7+
BKSFOLZRDYHMIM-KPKJPENVSA-N
CC(=O)N\N=C\C1=C(C)C=CC=C1C
C11H14N2O
null
null
N'-[(1E)-(2,6-dimethylphenyl)methylidene]acetohydrazide
null
null
null
InChI=1S/C12H26N2/c1-7-12(13(4)5)8-11(3)14(6)9-10(12)2/h10-11H,7-9H2,1-6H3
BKSHBBGNRMRUJW-UHFFFAOYSA-N
CCC1(CC(C)N(C)CC1C)N(C)C
C12H26N2
null
null
4-ethyl-N,N,1,2,5-pentamethylpiperidin-4-amine
null
null
null
InChI=1S/C28H28FN7O3/c1-4-31-15-25(37)34(2)18-6-8-24(22(29)14-18)35-12-10-21-23(16-39-3)33-36(26(21)28(35)38)19-5-7-20-17(13-19)9-11-32-27(20)30/h5-14,31H,4,15-16H2,1-3H3,(H2,30,32)
BKSILKPMSWYZNM-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC(F)=C(C=C1)N1C=CC2=C(N(N=C2COC)C2=CC3=C(C=C2)C(N)=NC=C3)C1=O
C28H28FN7O3
null
null
N-{4-[1-(1-aminoisoquinolin-6-yl)-3-(methoxymethyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-fluorophenyl}-2-(ethylamino)-N-methylacetamide
null
null
null
InChI=1S/C22H20ClF3N6O3/c1-11-12(2)30(3)20(27-11)13-8-15(23)19(9-16(13)24)34-10-14-17(32-22(33)31(4)28-29-32)6-5-7-18(14)35-21(25)26/h5-9,21H,10H2,1-4H3
BKSILWIXSGZOAO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NC(C)=C(C)N3C)C(F)=C2)C(OC(F)F)=CC=C1
C22H20ClF3N6O3
null
null
1-(2-{[2-chloro-5-fluoro-4-(1,4,5-trimethyl-1H-imidazol-2-yl)phenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17F5N2O3S/c1-28-7-13(12-8-32-9-14(12)21(24,25)26)20(19(28)31,17(29)10-2-3-10)18(30)27-16-5-4-11(22)6-15(16)23/h4-6,8-10,13H,2-3,7H2,1H3,(H,27,30)
BKSITZCRXIBRFN-UHFFFAOYSA-N
CN1CC(C2=CSC=C2C(F)(F)F)C(C(=O)NC2=C(F)C=C(F)C=C2)(C(=O)C2CC2)C1=O
C21H17F5N2O3S
null
null
3-cyclopropanecarbonyl-N-(2,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)thiophen-3-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C29H24FN3O9/c30-20-14-32(25-13-21(22(15-34)41-25)40-16-17-6-2-1-3-7-17)29(39)33(27(20)37)26(36)18-8-4-9-19(12-18)28(38)42-24-11-5-10-23(35)31-24/h1-12,14,21-22,25,34H,13,15-16H2,(H,31,35)/t21-,22+,25+/m0/s1
BKSLSCGRLUNOLK-SGIRGMQISA-N
OC[C@H]1O[C@H](C[C@@H]1OCC1=CC=CC=C1)N1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=CC=CC(=O)N2)C1=O
C29H24FN3O9
OCC1OC(CC1OCC1=CC=CC=C1)N1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=CC=CC(=O)N2)C1=O
null
6-oxo-1,6-dihydropyridin-2-yl 3-{3-[(2R,4S,5R)-4-(benzyloxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-1-carbonyl}benzoate
null
null
null
InChI=1S/C23H29N3O4/c1-5-15-29-26-22(20-13-9-7-11-18(20)6-2)17(3)25-30-16-19-12-8-10-14-21(19)24-23(27)28-4/h7-14H,5-6,15-16H2,1-4H3,(H,24,27)/b25-17+,26-22-
BKSNPHZDQQEHRG-HDEITARKSA-N
CCCO\N=C(\C(\C)=N\OCC1=C(NC(=O)OC)C=CC=C1)/C1=C(CC)C=CC=C1
C23H29N3O4
null
null
methyl N-{2-[(3E,5E)-5-(2-ethylphenyl)-4-methyl-2,7-dioxa-3,6-diazadeca-3,5-dien-1-yl]phenyl}carbamate
null
null
null
InChI=1S/C22H20ClF5N4O2/c1-20(2,14-8-4-3-5-9-14)32-18(21(24,25)22(26,27)28)30-31(19(32)34)13-12-29-17(33)15-10-6-7-11-16(15)23/h3-11H,12-13H2,1-2H3,(H,29,33)
BKSOFBJZHOPGGX-UHFFFAOYSA-N
CC(C)(N1C(=O)N(CCNC(=O)C2=C(Cl)C=CC=C2)N=C1C(F)(F)C(F)(F)F)C1=CC=CC=C1
C22H20ClF5N4O2
null
null
2-chloro-N-{2-[5-oxo-3-(1,1,2,2,2-pentafluoroethyl)-4-(2-phenylpropan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}benzamide
null
null
null
InChI=1S/C21H20N4O6S/c1-12-8-16(14(3)25(12)19-9-13(2)31-23-19)17(26)11-30-20(27)10-22-21-15-6-4-5-7-18(15)32(28,29)24-21/h4-9H,10-11H2,1-3H3,(H,22,24)
BKSOUAOREPVYLG-UHFFFAOYSA-N
CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)COC(=O)CN=C3C4=CC=CC=C4S(=O)(=O)N3
C21H20N4O6S
Cc1cc(-n2c(C)cc(C(=O)COC(=O)CNC3=NS(=O)(=O)c4ccccc43)c2C)no1
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrol-3-yl]-2-oxoethyl 2-[(1,1-dioxo-1λ⁶,2-benzothiazol-3-yl)amino]acetate
{"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0003671","CHEMONTID:0003420","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0000081","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000270","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004140","CHEMONTID:0000007","CHEMONTID:000413...
null
null
InChI=1S/C18H22N2O3S/c1-3-17(19-12-13-21)16-6-4-5-7-18(16)20-24(22,23)15-10-8-14(2)9-11-15/h3-11,17,19-21H,1,12-13H2,2H3/t17-/m0/s1
BKSRWXNOERIPGF-KRWDZBQOSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=C(C=CC=C1)[C@@H](NCCO)C=C
C18H22N2O3S
null
null
N-{2-[(1S)-1-[(2-hydroxyethyl)amino]prop-2-en-1-yl]phenyl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C46H25N5O2/c47-26-29-25-33(46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28)43-41(32-19-9-12-22-37(32)53-43)42(29)51-34-20-10-7-17-30(34)39-35(51)23-24-38-40(39)31-18-8-11-21-36(31)52-38/h1-25H
BKSWVBOJONJAST-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C(=C(C(=C3)C#N)N5C6=C(C7=CC=CC=C75)C8=C(C=C6)OC9=CC=CC=C98)C1=CC=CC=C1O4)C1=CC=CC=C1
C46H25N5O2
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C(=C(C(=C3)C#N)N5C6=C(C7=CC=CC=C75)C8=C(C=C6)OC9=CC=CC=C98)C1=CC=CC=C1O4)C1=CC=CC=C1
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-2-carbonitrile
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-{9-oxa-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4-carbonitrile
null
null
null
InChI=1S/C12H14N4O2/c1-5-8(2)6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h1,7-8H,6H2,2-4H3
BKSWVPWGIXQJME-UHFFFAOYSA-N
CC(CN1C=NC2=C1C(=O)N(C)C(=O)N2C)C#C
C12H14N4O2
null
null
1,3-dimethyl-7-(2-methylbut-3-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C21H39O3P/c1-16-4-10-19(11-5-16)22-25(23-20-12-6-17(2)7-13-20)24-21-14-8-18(3)9-15-21/h16-21H,4-15H2,1-3H3
BKSXGSPRXAXMTE-UHFFFAOYSA-N
CC1CCC(CC1)OP(OC1CCC(C)CC1)OC1CCC(C)CC1
C21H39O3P
CC1CCC(CC1)OP(OC1CCC(C)CC1)OC1CCC(C)CC1
tris(4-methylcyclohexyl) phosphite
tris(4-methylcyclohexyl) phosphite
null
{"ca":1,"ep":1,"gb":1,"us":1,"wo":1}
null
InChI=1S/C12H14N2O5/c15-10(16)9(11(17)18)6-7-13-12(19)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)
BKSYMSNKELUWCK-UHFFFAOYSA-N
OC(=O)C(CCNC(=O)NC1=CC=CC=C1)C(O)=O
C12H14N2O5
null
null
2-{2-[(phenylcarbamoyl)amino]ethyl}propanedioic acid
null
null
null
InChI=1S/C26H20F4N6O3S/c1-3-35-23(16-10-17(13-31-12-16)26(28,29)30)32-14-19(24(35)37)22-25(40(38,39)4-2)36-21(33-22)9-8-20(34-36)15-6-5-7-18(27)11-15/h5-14H,3-4H2,1-2H3
BKSYNWZMBFXTRD-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CN=CC(=C1)C(F)(F)F)C1=C(N2N=C(C=CC2=N1)C1=CC(F)=CC=C1)[S](=O)(=O)CC
C26H20F4N6O3S
null
null
5-[3-(ethanesulfonyl)-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-3-ethyl-2-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H17NO5/c1-16(2)14(17)9-5-3-4-6-10(9)21-15(18)11-12-13(11)20-8-7-19-12/h3-6,11-13H,7-8H2,1-2H3
BKTAAOHBCWPVQE-UHFFFAOYSA-N
CN(C)C(=O)C1=C(OC(=O)C2C3OCCOC23)C=CC=C1
C15H17NO5
null
null
2-(dimethylcarbamoyl)phenyl 2,5-dioxabicyclo[4.1.0]heptane-7-carboxylate
null
null
null
InChI=1S/C21H23N7O3/c1-31-17-9-12-6-7-23-10-14(12)8-16(17)25-21-26-20(18(19(22)30)27-28-21)24-15-5-3-2-4-13(15)11-29/h2-5,8-9,23,29H,6-7,10-11H2,1H3,(H2,22,30)(H2,24,25,26,28)/i10D2
BKTKEOSWEITPHN-KBMKNGFXSA-N
[2H]C1([2H])NCCC2=CC(OC)=C(NC3=NN=C(C(N)=O)C(NC4=C(CO)C=CC=C4)=N3)C=C12
C21H23N7O3
[2H]C1([2H])NCCC2=CC(OC)=C(NC3=NN=C(C(N)=O)C(NC4=C(CO)C=CC=C4)=N3)C=C12
null
5-{[2-(hydroxymethyl)phenyl]amino}-3-{[6-methoxy-1,2,3,4-tetrahydro(1,1-²H₂)isoquinolin-7-yl]amino}-1,2,4-triazine-6-carboxamide
null
null
null
InChI=1S/C18H19BF2N2O4/c1-13-12-16-17(18(24)23(13)10-11-25-2)15(26-19(20,21)27-16)8-9-22-14-6-4-3-5-7-14/h3-9,12,22H,10-11H2,1-2H3
BKTLPWKMLSYCOC-UHFFFAOYSA-N
COCCN1C(C)=CC2=[O][B+3]([F-])([F-])[O]=C(C=CNC3=CC=CC=C3)[C-]2C1=O
C18H19BF2N2O4
COCCN1C(C)=CC2=[O][B+3]([F-])([F-])[O]=C(C=CNC3=CC=CC=C3)[C-]2C1=O
null
6-(2-methoxyethyl)-7-methyl-5-oxo-4-[2-(phenylamino)ethenyl]-2,2-bis(λ²-fluoranidyl)-4aH,5H,6H-1λ³,3λ³,2λ¹-[1,3,2]dioxaborinino[5,4-c]pyridine-2,2,2-triium-4a-ide
null
null
null
InChI=1S/C27H34N6O/c1-2-6-24(7-3-1)21-34-27-17-25(19-28-8-4-12-32-14-10-30-22-32)16-26(18-27)20-29-9-5-13-33-15-11-31-23-33/h1-3,6-7,10-11,14-18,22-23,28-29H,4-5,8-9,12-13,19-21H2
BKTMHLKSKPQTLG-UHFFFAOYSA-N
C(CNCC1=CC(OCC2=CC=CC=C2)=CC(CNCCCN2C=CN=C2)=C1)CN1C=CN=C1
C27H34N6O
null
null
{[3-(benzyloxy)-5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)phenyl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
null
null
null
InChI=1S/C17H9Cl2F8NOS/c18-10-3-8(29-17(25,26)27)1-2-9(10)14(6-15(14,20)21)13-11(19)4-28-5-12(13)30-7-16(22,23)24/h1-5H,6-7H2
BKTQXCSZQQHZHF-UHFFFAOYSA-N
FC(F)(F)CSC1=CN=CC(Cl)=C1C1(CC1(F)F)C1=C(Cl)C=C(OC(F)(F)F)C=C1
C17H9Cl2F8NOS
null
null
3-chloro-4-{1-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluorocyclopropyl}-5-[(2,2,2-trifluoroethyl)sulfanyl]pyridine
null
null
null
InChI=1S/C12H9F3N2O2/c1-7-6-8(12(13,14)15)2-3-9(7)10(18)17-11-16-4-5-19-11/h2-6H,1H3,(H,16,17,18)
BKTTZDABFGSJRN-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(F)(F)F)C(=O)NC1=NC=CO1
C12H9F3N2O2
null
null
2-methyl-N-(1,3-oxazol-2-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H34N2O8S/c1-8-26-24(34-14-33-18(6)27)20(11-25-26)22(28)19-9-10-21(35(7,29)30)23(17(19)5)32-13-16(4)31-12-15(2)3/h9-11,15-16H,8,12-14H2,1-7H3
BKUBLOAAFSNKTI-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C)C(OCC(C)OCC(C)C)=C(C=C2)[S](C)(=O)=O)=C1OCOC(C)=O
C24H34N2O8S
null
null
[(1-ethyl-4-{4-methanesulfonyl-2-methyl-3-[2-(2-methylpropoxy)propoxy]benzoyl}-1H-pyrazol-5-yl)oxy]methyl acetate
null
null
null
InChI=1S/C41H47Cl2N7O5/c42-30-14-12-29(34(43)21-30)20-35(48-37(51)22-31(44)24-54-23-26-7-2-1-3-8-26)39(52)50-36(11-6-18-47-41(45)46)40(53)49-32(15-17-38(49)50)25-55-33-16-13-27-9-4-5-10-28(27)19-33/h1-5,7-10,12-14,16,19,21,31-32,35-36,38H,6,11,15,17-18,20,22-25,44H2,(H,48,51)(H4,45,46,47)/t31-,32+,35+,36-,38+/m0/s1
BKUFNHRCCXHFPT-OVUWSHHHSA-N
[H][C@@]12CC[C@H](COC3=CC4=C(C=CC=C4)C=C3)N1C(=O)[C@H](CCCNC(N)=N)N2C(=O)[C@@H](CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C[C@H](N)COCC1=CC=CC=C1
C41H47Cl2N7O5
[H]C12CCC(COC3=CC4=C(C=CC=C4)C=C3)N1C(=O)C(CCCNC(N)=N)N2C(=O)C(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)CC(N)COCC1=CC=CC=C1
null
(3S)-N-[(2R)-1-[(2S,5R,7aR)-2-(3-carbamimidamidopropyl)-5-[(naphthalen-2-yloxy)methyl]-3-oxo-hexahydro-1H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-amino-4-(benzyloxy)butanamide
null
null
null
InChI=1S/C16H26O3S/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16/h10-13H,3-9,14H2,1-2H3/i9D
BKUGMZHCBXZVJB-QOWOAITPSA-N
[2H]C(CCCCCCC)CO[S](=O)(=O)C1=CC=C(C)C=C1
C16H26O3S
null
null
(2-²H₁)nonyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C10H14N4O/c11-8-1-2-9(13-4-6-15)10-7(8)3-5-14(10)12/h1-3,5,13,15H,4,6,11-12H2
BKUJHCQSCISVMM-UHFFFAOYSA-N
NN1C=CC2=C(N)C=CC(NCCO)=C12
C10H14N4O
C1=CC(=C2C(=C1N)C=CN2N)NCCO
2-[(1,4-diaminoindol-7-yl)amino]ethanol
2-[(1,4-diamino-1H-indol-7-yl)amino]ethan-1-ol
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002497","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ca":1,"cn":1,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C14H10O4/c1-7-6-9(15)13(17)14-11(7)12(16)8-4-2-3-5-10(8)18-14/h2-6,15,17H,1H3
BKUKHWMNDLTNRX-UHFFFAOYSA-N
CC1=C2C(=O)C3=CC=CC=C3OC2=C(O)C(O)=C1
C14H10O4
Cc1cc(O)c(O)c2oc3ccccc3c(=O)c12
3,4-dihydroxy-1-methylxanthen-9-one
3,4-dihydroxy-1-methyl-9H-xanthen-9-one
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0000481","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000204","intermediateNodes":["CHEMONTID:0002817","CHEMONTID:0000200"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C15H28O/c1-8-9-10-11-12-15(16,13(2,3)4)14(5,6)7/h16H,8-9,12H2,1-7H3
BKUKVRKVNVJZGN-UHFFFAOYSA-N
CCCC#CCC(C(C)(C)C)(C(C)(C)C)O
C15H28O
CCCC#CCC(C(C)(C)C)(C(C)(C)C)O
3-tert-butyl-2,2-dimethylnon-5-yn-3-ol
3-tert-butyl-2,2-dimethylnon-5-yn-3-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004150"],"substituents":["Tertiary alcohol","Hydrocarbon derivative","Aliphatic acyclic compound"],"superclass":"CHEMONTID:0004603","subclass":"CHEMONTID:0000129","kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","directParent":"CH...
null
null
InChI=1S/C24H21Cl3N4O/c1-32-23(14-31-16-28-15-30-31,22(9-10-22)21-12-20(25)8-11-29-21)18-5-2-17(3-6-18)4-7-19-13-24(19,26)27/h2-3,5-6,8,11-12,15-16,19H,9-10,13-14H2,1H3
BKULTTPBJYJLHW-UHFFFAOYSA-N
COC(CN1C=NC=N1)(C1=CC=C(C=C1)C#CC1CC1(Cl)Cl)C1(CC1)C1=CC(Cl)=CC=N1
C24H21Cl3N4O
null
null
4-chloro-2-[1-(1-{4-[2-(2,2-dichlorocyclopropyl)ethynyl]phenyl}-1-methoxy-2-(1H-1,2,4-triazol-1-yl)ethyl)cyclopropyl]pyridine
null
null
null
InChI=1S/C99H170N28O34S3/c1-16-48(8)76(126-80(142)52(12)107-77(139)49(9)108-81(143)57(30-35-163-14)115-87(149)63(39-47(6)7)120-84(146)56(24-27-72(133)134)113-85(147)58(31-36-164-15)114-82(144)55(22-19-33-106-99(104)105)112-89(151)64(40-70(101)131)121-90(152)65(41-71(102)132)122-95(157)75(103)53(13)130)96(158)124-67(43-...
BKUOFWPIOARPTR-LZQFIJQHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H...
C99H170N28O34S3
null
null
(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanam...
null
null
null
InChI=1S/C20H12O/c21-19-6-2-5-14-16(19)10-9-15-17-8-7-12-3-1-4-13(20(12)17)11-18(14)15/h1-11,21H
BKUPCMSCZRGJAI-UHFFFAOYSA-N
OC1=CC=CC2=C3C=C4C=CC=C5C=CC(=C45)C3=CC=C12
C20H12O
C1=CC2=CC3=C(C=CC4=C3C=CC=C4O)C5=C2C(=C1)C=C5
benzo[j]aceanthrylen-10-ol
benzo[j]aceanthrylen-10-ol
{"alternativeparents":["CHEMONTID:0000018","CHEMONTID:0004812","CHEMONTID:0002441","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0000025","directparent":"CHEMONTID:0003007","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolyc...
null
null
InChI=1S/C37H32ClF3N6O3/c1-46-36(48)47(45-44-46)33-12-6-11-31(37(39,40)41)30(33)23-49-34-18-17-29(20-32(34)38)35(43-50-22-25-8-5-7-24(19-25)21-42)28-15-13-27(14-16-28)26-9-3-2-4-10-26/h5-8,11-20,26H,2-4,9-10,22-23H2,1H3
BKUQVCISUHHAEN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C(=NOCC2=CC(=CC=C2)C#N)C2=CC=C(C=C2)C2CCCCC2)C(=CC=C1)C(F)(F)F
C37H32ClF3N6O3
null
null
3-[({[(3-chloro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}phenyl)(4-cyclohexylphenyl)methylidene]amino}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C24H29ClFNS2/c1-4-6-7-10-21(5-2)29-24(27-20-12-13-23(26)18(3)16-20)14-15-28-22-11-8-9-19(25)17-22/h8-9,11-17,21H,4-7,10H2,1-3H3/b15-14-,27-24?
BKUUENMQCPGWEU-XGOJTZSSSA-N
CCCCCC(CC)SC(\C=C/SC1=CC(Cl)=CC=C1)=NC1=CC(C)=C(F)C=C1
C24H29ClFNS2
null
null
(2Z)-3-[(3-chlorophenyl)sulfanyl]-N-(4-fluoro-3-methylphenyl)-1-(octan-3-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C16H17FN2O3S/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
BKUVVBCLINVWOA-UHFFFAOYSA-N
CCOC(=O)C1=CN=C(N(CSCC)C1=O)C1=CC(F)=CC=C1
C16H17FN2O3S
null
null
ethyl 1-[(ethylsulfanyl)methyl]-2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H20ClN3OS/c1-3-13-27-26-21(16(2)18-5-4-12-24-14-18)22-25-15-20(28-22)11-8-17-6-9-19(23)10-7-17/h4-7,9-10,12,14-16H,3,13H2,1-2H3
BKUZVTBXSKUECH-UHFFFAOYSA-N
CCCON=C(C(C)C1=CN=CC=C1)C1=NC=C(S1)C#CC1=CC=C(Cl)C=C1
C22H20ClN3OS
null
null
(1-{5-[2-(4-chlorophenyl)ethynyl]-1,3-thiazol-2-yl}-2-(pyridin-3-yl)propylidene)(propoxy)amine
null
null
null
InChI=1S/C14H8N6O2/c15-7-10-2-1-3-11(6-10)13-9-19(18-17-13)14-5-4-12(8-16-14)20(21)22/h1-6,8-9H
BKVAWJXHZBDBPO-UHFFFAOYSA-N
C1=CC(=CC(=C1)C2=CN(N=N2)C3=NC=C(C=C3)[N+](=O)[O-])C#N
C14H8N6O2
C1=CC(=CC(=C1)C2=CN(N=N2)C3=NC=C(C=C3)[N+](=O)[O-])C#N
3-[1-(5-nitro-2-pyridinyl)triazol-4-yl]benzonitrile
3-[1-(5-nitropyridin-2-yl)-1H-1,2,3-triazol-4-yl]benzonitrile
{"intermediateNodes":["CHEMONTID:0002183"],"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0001530","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents"...
{"de":1,"jp":2,"wo":3,"ca":1,"us":2}
null
InChI=1S/C21H24N4O/c1-12(2)19-18(14(4)26)20(22)25-21(24-19)23-13(3)16-10-9-15-7-5-6-8-17(15)11-16/h5-13H,1-4H3,(H3,22,23,24,25)
BKVBRWGYLFXBOU-UHFFFAOYSA-N
CC(C)C1=NC(NC(C)C2=CC3=C(C=CC=C3)C=C2)=NC(N)=C1C(C)=O
C21H24N4O
null
null
1-(4-amino-2-{[1-(naphthalen-2-yl)ethyl]amino}-6-(propan-2-yl)pyrimidin-5-yl)ethan-1-one
null
null
null
InChI=1S/C22H28N4O2/c1-17(27)20-5-2-6-21(15-20)25-22(28)24-10-13-26-11-7-18(8-12-26)14-19-4-3-9-23-16-19/h2-6,9,15-16,18H,7-8,10-14H2,1H3,(H2,24,25,28)
BKVDQVAERWEJCQ-UHFFFAOYSA-N
CC(=O)C1=CC=CC(NC(=O)NCCN2CCC(CC3=CN=CC=C3)CC2)=C1
C22H28N4O2
CC(=O)C1=CC=CC(NC(=O)NCCN2CCC(CC3=CN=CC=C3)CC2)=C1
null
3-(3-acetylphenyl)-1-(2-{4-[(pyridin-3-yl)methyl]piperidin-1-yl}ethyl)urea
null
null
null
InChI=1S/C12H18N2S8/c1-15-7-8(16-2)20-11(19-7)12-21-9(17-5-3-13)10(22-12)18-6-4-14/h3-6,13-14H2,1-2H3
BKVDRZWLJSEALZ-UHFFFAOYSA-N
CSC1=C(SC)SC(S1)=C1SC(SCCN)=C(SCCN)S1
C12H18N2S8
null
null
2-({5-[(2-aminoethyl)sulfanyl]-2-[4,5-bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}sulfanyl)ethan-1-amine
null
null
null
InChI=1S/C17H14O4/c1-10-4-3-5-12(8-10)21-13-6-7-15-14(9-13)16(17(18)19)11(2)20-15/h3-9H,1-2H3,(H,18,19)
BKVMPJKGYGJCRH-UHFFFAOYSA-N
CC1=CC(=CC=C1)OC2=CC3=C(C=C2)OC(=C3C(=O)O)C
C17H14O4
CC1=CC(=CC=C1)OC2=CC3=C(C=C2)OC(=C3C(=O)O)C
2-methyl-5-(3-methylphenoxy)-1-benzofuran-3-carboxylic acid
2-methyl-5-(3-methylphenoxy)-1-benzofuran-3-carboxylic acid
null
null
null
InChI=1S/C11H13BrN2O.ClH/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15;/h1-2,7-8,13H,3-6H2;1H/t7-,8+;/m0./s1
BKVNDKYQWRYDMD-KZYPOYLOSA-N
Cl.[H][C@@]12CNC[C@@]([H])(C1)C1=CC=C(Br)C(=O)N1C2
C11H14BrClN2O
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(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one hydrochloride
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