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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/C8H12O3/c9-7-8-2-1-6(11-8)3-5(8)4-10-7/h5-7,9H,1-4H2/t5-,6+,7-,8-/m1/s1
BVIOUSYNCWSPTQ-ULAWRXDQSA-N
[H][C@@]12CC[C@]3(O1)[C@H](O)OC[C@@]3([H])C2
C8H12O3
null
null
(1R,2R,5R,7S)-3,10-dioxatricyclo[5.2.1.0¹,⁵]decan-2-ol
null
null
null
InChI=1S/C17H6Cl3F2N3/c18-9-5-4-8(6-10(9)19)14-13(7-23)24-25-17(20)16(14)15-11(21)2-1-3-12(15)22/h1-6H
BVISDURAUPBQBI-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=C(Cl)N=NC(C#N)=C1C1=CC(Cl)=C(Cl)C=C1
C17H6Cl3F2N3
null
null
6-chloro-4-(3,4-dichlorophenyl)-5-(2,6-difluorophenyl)pyridazine-3-carbonitrile
null
null
null
InChI=1S/C60H78N2O4/c1-38-22-18-20-24-50(38)53(51-25-21-19-23-39(51)2)61-54(63)52-35-49(36-62(52)55(64)66-60(15,16)17)65-37-40-26-41(43-29-45(56(3,4)5)33-46(30-43)57(6,7)8)28-42(27-40)44-31-47(58(9,10)11)34-48(32-44)59(12,13)14/h18-34,49,52-53H,35-37H2,1-17H3,(H,61,63)/t49-,52+/m1/s1
BVIWDANEYUQFDF-DGWCBSSESA-N
CC1=C(C=CC=C1)C(NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCC1=CC(=CC(=C1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=C(C)C=CC=C1
C60H78N2O4
CC1=C(C=CC=C1)C(NC(=O)C1CC(CN1C(=O)OC(C)(C)C)OCC1=CC(=CC(=C1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=C(C)C=CC=C1
null
tert-butyl (2S,4R)-2-{[bis(2-methylphenyl)methyl]carbamoyl}-4-{[3',5'-di-tert-butyl-5-(3,5-di-tert-butylphenyl)-[1,1'-biphenyl]-3-yl]methoxy}pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C78H127N27O24S2/c1-8-38(2)60(73(125)104-61(41(5)109)74(126)97-47(23-28-131-7)67(119)96-46(22-27-130-6)68(120)98-48(76(128)129)18-13-25-88-78(84)85)103-58(113)34-90-64(116)52(35-106)101-70(122)51(31-56(80)111)93-57(112)33-89-63(115)50(30-43-32-86-37-91-43)99-65(117)44(17-12-24-87-77(82)83)95-66(118)45(20-21-55(...
BVIXRZJBYDPLFT-LSRFDITDSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C78H127N27O24S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propan...
null
null
null
InChI=1S/C12H15FN5O4P/c1-3-20-23(19,21-4-2)22-12-14-8-9(13)11(17-12)16-10-6-5-7-15-18-10/h5-8H,3-4H2,1-2H3,(H,14,16,17,18)
BVIYCGHERSBXKU-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC1=NC=C(F)C(NC2=CC=CN=N2)=N1
C12H15FN5O4P
null
null
diethyl 5-fluoro-4-[(pyridazin-3-yl)amino]pyrimidin-2-yl phosphate
null
null
null
InChI=1S/C18H20N2S/c1-3-4-5-6-16-9-10-17(21-16)18(15-7-8-15)14(2)20-12-11-19-13-20/h9-14H,3-4,7-8H2,1-2H3
BVIYFFFJSIXWGD-UHFFFAOYSA-N
CCCC#CC1=CC=C(S1)C(C(C)N1C=CN=C1)=C1CC1
C18H20N2S
null
null
1-{1-cyclopropylidene-1-[5-(pent-1-yn-1-yl)thiophen-2-yl]propan-2-yl}-1H-imidazole
null
null
null
InChI=1S/C36H38O6/c1-35(2)41-31-30(40-34(37-3)33(32(31)42-35)38-24-26-16-8-4-9-17-26)25-39-36(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-34H,24-25H2,1-3H3/t30-,31+,32+,33-,34+/m1/s1
BVIZHWSXFHVNLX-YODGASFJSA-N
[H][C@@]12OC(C)(C)O[C@]1([H])[C@@H](OCC1=CC=CC=C1)[C@@H](OC)O[C@@H]2COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C36H38O6
null
null
(3aS,4R,6S,7R,7aS)-7-(benzyloxy)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran
null
null
null
InChI=1S/C49H59N5O7P/c1-33(2)53(34(3)4)62(59-28-14-27-50)61-42-29-44(52-31-37(45(55)51-46(52)56)21-26-41-30-47(7,8)54(57)48(41,9)10)60-43(42)32-58-49(38-15-12-11-13-16-38,39-22-17-35(5)18-23-39)40-24-19-36(6)20-25-40/h11-13,15-20,22-25,30-31,33-34,42-44H,14,28-29,32H2,1-10H3,(H,51,55,56)/t42-,43+,44+,62?/m0/s1
BVJBZGGSVFYJSH-IHHNYUCOSA-N
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1)N1C=C(C#CC2=CC(C)(C)N([O])C2(C)C)C(=O)NC1=O
C49H59N5O7P
null
null
[3-(2-{1-[(2R,4S,5R)-5-{[bis(4-methylphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}ethynyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
null
null
null
InChI=1S/C26H33N3O2.2ClH/c1-4-28-13-15-29(16-14-28)25-22-8-6-5-7-21(22)17-23(27-25)19-9-11-20(12-10-19)24(31)26(2,3)18-30;;/h5-12,17,24,30-31H,4,13-16,18H2,1-3H3;2*1H
BVJDBRYBYZFJGY-UHFFFAOYSA-N
CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C4=CC=C(C=C4)C(C(C)(C)CO)O.Cl.Cl
C26H35Cl2N3O2
CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C4=CC=C(C=C4)C(C(C)(C)CO)O.Cl.Cl
1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-2,2-dimethylpropane-1,3-diol;dihydrochloride
1-{4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl}-2,2-dimethylpropane-1,3-diol dihydrochloride
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002317","CHEMONTID:0002566","CHEMONTID:0002811","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:000307...
{"ep":3,"us":4}
null
InChI=1S/C11H7ClN4O5/c12-6-1-2-10(17)8(3-6)14-11-9(16(20)21)4-7(5-13-11)15(18)19/h1-5,17H,(H,13,14)
BVJFBFSZYHJTEZ-UHFFFAOYSA-N
OC1=C(NC2=C(C=C(C=N2)[N](=O)=O)[N](=O)=O)C=C(Cl)C=C1
C11H7ClN4O5
null
null
4-chloro-2-[(3,5-dinitropyridin-2-yl)amino]phenol
null
null
null
InChI=1S/C23H31F3N2O4/c1-21(2,3)20(30)32-19(29)11-9-7-5-4-6-8-10-16-31-18-14-12-17(13-15-18)22(27-28-22)23(24,25)26/h12-15H,4-11,16H2,1-3H3
BVJFQPIPSMBVCW-UHFFFAOYSA-N
CC(C)(C)C(=O)OC(=O)CCCCCCCCCOC1=CC=C(C=C1)C2(N=N2)C(F)(F)F
C23H31F3N2O4
CC(C)(C)C(=O)OC(=O)CCCCCCCCCOC1=CC=C(C=C1)C2(N=N2)C(F)(F)F
2,2-dimethylpropanoyl 10-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]decanoate
2,2-dimethylpropanoyl 10-{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy}decanoate
null
null
null
InChI=1S/C18H18N2O2S/c1-2-9-22-15-7-3-5-13(10-15)12-20-17(21)16-11-14-6-4-8-19-18(14)23-16/h3-8,10-11H,2,9,12H2,1H3,(H,20,21)
BVJJFVJVLIIXJC-UHFFFAOYSA-N
CCCOC1=CC=CC(=C1)CNC(=O)C2=CC3=C(S2)N=CC=C3
C18H18N2O2S
CCCOC1=CC=CC(=C1)CNC(=O)C2=CC3=C(S2)N=CC=C3
N-[(3-propoxyphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
N-[(3-propoxyphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
null
null
null
InChI=1S/C20H19Cl2N3O3/c1-4-16(26)12(9-23)19(27)13-10-24-17(8-11(2)3)25(20(13)28)18-14(21)6-5-7-15(18)22/h5-7,10-11,26H,4,8H2,1-3H3
BVJJONCFQVNCNZ-UHFFFAOYSA-N
CCC(O)=C(C#N)C(=O)C1=CN=C(CC(C)C)N(C1=O)C1=C(Cl)C=CC=C1Cl
C20H19Cl2N3O3
null
null
2-[1-(2,6-dichlorophenyl)-2-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C16H13IN2O2S/c1-21-13-6-7-14-10(8-13)9-15(22-14)16(20)19-18-12-4-2-11(17)3-5-12/h2-9,18H,1H3,(H,19,20)
BVJQGUCBZPBKBM-UHFFFAOYSA-N
COC1=CC2=C(C=C1)SC(=C2)C(=O)NNC3=CC=C(C=C3)I
C16H13IN2O2S
COC1=CC2=C(C=C1)SC(=C2)C(=O)NNC3=CC=C(C=C3)I
N'-(4-iodophenyl)-5-methoxy-1-benzothiophene-2-carbohydrazide
N'-(4-iodophenyl)-5-methoxy-1-benzothiophene-2-carbohydrazide
null
null
null
InChI=1S/C13H19Cl2F6NO2S/c1-4-10(9(23)22(2)3,25(24)8-7-12(17,18)19)5-6-11(14,16)13(15,20)21/h4-8H2,1-3H3
BVJRJRSNJDAHRM-UHFFFAOYSA-N
CCC(CCC(F)(Cl)C(F)(F)Cl)(C(=O)N(C)C)[S](=O)CCC(F)(F)F
C13H19Cl2F6NO2S
null
null
5,6-dichloro-2-ethyl-5,6,6-trifluoro-N,N-dimethyl-2-(3,3,3-trifluoropropanesulfinyl)hexanamide
null
null
null
InChI=1S/C29H36N4O4S/c1-2-30-25-18-23(19-26(20-25)33-15-9-10-16-38(33,36)37)29(35)32-27(17-22-11-5-3-6-12-22)28(34)21-31-24-13-7-4-8-14-24/h3-8,11-14,18-20,27-28,30-31,34H,2,9-10,15-17,21H2,1H3,(H,32,35)/t27-,28+/m0/s1
BVJSKQNAJMIFCR-WUFINQPMSA-N
CCNC1=CC(=CC(=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CNC1=CC=CC=C1)N1CCCC[S]1(=O)=O
C29H36N4O4S
CCNC1=CC(=CC(=C1)C(=O)NC(CC1=CC=CC=C1)C(O)CNC1=CC=CC=C1)N1CCCCS1(=O)=O
null
3-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(phenylamino)butan-2-yl]benzamide
null
null
null
InChI=1S/C142H239N43O40S4/c1-18-73(12)109(135(220)170-88(139(224)225)45-35-53-156-142(152)153)182-122(207)85(42-29-32-50-145)167-127(212)94(60-106(196)197)175-136(221)110(74(13)19-2)184-137(222)111(75(14)20-3)183-132(217)99(68-229)177-128(213)93(59-105(194)195)173-126(211)92(58-100(147)188)172-119(204)82(43-33-51-154-1...
BVJTUVBLYRPDCI-AMBUHLROSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]...
C142H239N43O40S4
null
null
(4S)-4-[({[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl...
null
null
null
InChI=1S/C20H17F3N4O2S/c21-12-2-1-3-13(22)17(12)18-14(23)4-5-15(26-18)19(28)27-16-10-25-30-20(16)29-11-6-8-24-9-7-11/h1-5,10-11,24H,6-9H2,(H,27,28)
BVJWKTNPDTVYLE-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=C(F)C=CC(=N1)C(=O)NC1=C(OC2CCNCC2)SN=C1
C20H17F3N4O2S
C1CNCCC1OC2=C(C=NS2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F
6-(2,6-difluorophenyl)-5-fluoro-N-(5-piperidin-4-yloxy-1,2-thiazol-4-yl)pyridine-2-carboxamide
6-(2,6-difluorophenyl)-5-fluoro-N-[5-(piperidin-4-yloxy)-1,2-thiazol-4-yl]pyridine-2-carboxamide
null
{"us":2}
null
InChI=1S/C47H45N5O3/c1-6-50(7-2)36-21-25-41-44(29-36)55-45-30-37(51(8-3)9-4)22-26-42(45)47(41)40-13-11-10-12-39(40)46(53)52(47)48-31-35-20-19-34-28-33(18-27-43(34)49-35)15-14-32-16-23-38(54-5)24-17-32/h10-31H,6-9H2,1-5H3/b15-14+,48-31?
BVJXLHFAOHDXIG-SQPKHQBWSA-N
CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22N(N=CC3=NC4=C(C=C3)C=C(\C=C\C3=CC=C(OC)C=C3)C=C4)C(=O)C3=CC=CC=C23)N(CC)CC)=C1
C47H45N5O3
null
null
3',6'-bis(diethylamino)-2-[({6-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-2-yl}methylidene)amino]-2,3-dihydrospiro[isoindole-1,9'-xanthen]-3-one
null
null
null
InChI=1S/C27H19ClN2O3/c1-16(31)29-27-25(18-9-12-20(28)13-10-18)30-26(33-27)23-14-11-19(15-24(23)32)22-8-4-6-17-5-2-3-7-21(17)22/h2-15,32H,1H3,(H,29,31)
BVJXYEANXQASQK-UHFFFAOYSA-N
CC(=O)NC1=C(N=C(O1)C2=C(C=C(C=C2)C3=CC=CC4=CC=CC=C43)O)C5=CC=C(C=C5)Cl
C27H19ClN2O3
CC(=O)NC1=C(N=C(O1)C2=C(C=C(C=C2)C3=CC=CC4=CC=CC=C43)O)C5=CC=C(C=C5)Cl
N-[4-(4-chlorophenyl)-2-(2-hydroxy-4-naphthalen-1-ylphenyl)-1,3-oxazol-5-yl]acetamide
N-[4-(4-chlorophenyl)-2-[2-hydroxy-4-(naphthalen-1-yl)phenyl]-1,3-oxazol-5-yl]acetamide
null
null
null
InChI=1S/C18H18N8/c1-4-25(5-2)14-6-7-15(13(3)10-14)23-24-18-22-16(11-20)17(12-21)26(18)9-8-19/h6-7,10H,4-5,9H2,1-3H3
BVJYAAQYZXGSCX-UHFFFAOYSA-N
CCN(CC)C1=CC(C)=C(C=C1)N=NC1=NC(C#N)=C(C#N)N1CC#N
C18H18N8
null
null
1-(cyanomethyl)-2-{2-[4-(diethylamino)-2-methylphenyl]diazen-1-yl}-1H-imidazole-4,5-dicarbonitrile
null
null
null
InChI=1S/C20H21NO/c1-20(2,3)21-19(15-10-16-8-6-5-7-9-16)17-11-13-18(22-4)14-12-17/h5-9,11-14H,1-4H3
BVJYJIZMTOOFKS-UHFFFAOYSA-N
CC(C)(C)N=C(C#CC1=CC=CC=C1)C2=CC=C(C=C2)OC
C20H21NO
CC(C)(C)N=C(C#CC1=CC=CC=C1)C2=CC=C(C=C2)OC
N-tert-butyl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-imine
tert-butyl[1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-ylidene]amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H17ClF2N2O2/c1-11(2)26-19(25)8-14(13-5-6-24-10-16(13)20)15(9-23)12-3-4-17(21)18(22)7-12/h3-7,10-11,14-15H,8H2,1-2H3/t14-,15+/m0/s1
BVJZMXMPALWRHM-LSDHHAIUSA-N
CC(C)OC(=O)C[C@H]([C@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC=NC=C1Cl
C19H17ClF2N2O2
null
null
propan-2-yl (3R,4S)-3-(3-chloropyridin-4-yl)-4-cyano-4-(3,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C31H29Cl2N3O2S/c32-25-16-22(17-26(33)19-25)15-21-10-12-36(13-11-21)20-24-18-23(30(37)29-7-4-14-39-29)8-9-28(24)35-31(38)34-27-5-2-1-3-6-27/h1-9,14,16-19,21H,10-13,15,20H2,(H2,34,35,38)
BVKAGXMIVBDAMV-UHFFFAOYSA-N
ClC1=CC(CC2CCN(CC3=C(NC(=O)NC4=CC=CC=C4)C=CC(=C3)C(=O)C3=CC=CS3)CC2)=CC(Cl)=C1
C31H29Cl2N3O2S
null
null
3-[2-({4-[(3,5-dichlorophenyl)methyl]piperidin-1-yl}methyl)-4-(thiophene-2-carbonyl)phenyl]-1-phenylurea
null
null
null
InChI=1S/C17H25NO/c1-4-18(5-2)12-15-10-13(3)11-16(17(15)19)14-8-6-7-9-14/h8,10-11,19H,4-7,9,12H2,1-3H3
BVKIWGBSMVRAOI-UHFFFAOYSA-N
CCN(CC)CC1=CC(C)=CC(C2=CCCC2)=C1O
C17H25NO
CCN(CC)CC1=CC(C)=CC(C2=CCCC2)=C1O
null
2-(cyclopent-1-en-1-yl)-6-[(diethylamino)methyl]-4-methylphenol
null
null
null
InChI=1S/C22H14ClF3N6O8/c1-9(33)17-14(7-27)30-31(18-13(23)6-12(8-28-18)22(24,25)26)19(17)29-21(36)40-10(2)39-20(35)11-3-4-16(34)15(5-11)32(37)38/h3-6,8,10,34H,1-2H3,(H,29,36)
BVKJROVZRZZFBD-UHFFFAOYSA-N
CC(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=CC(=C(O)C=C1)[N](=O)=O
C22H14ClF3N6O8
null
null
1-[({4-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-1H-pyrazol-5-yl}carbamoyl)oxy]ethyl 4-hydroxy-3-nitrobenzoate
null
null
null
InChI=1S/C28H25BrN2O2/c1-3-23(18-10-5-4-6-11-18)28(27(32)33-2)17-22-21-14-7-8-15-24(21)30-26(22)25(31-28)19-12-9-13-20(29)16-19/h3-16,23,25,30-31H,1,17H2,2H3/t23-,25-,28-/m1/s1
BVKLNAFFBVELGH-RGODFAACSA-N
COC(=O)[C@@]1(CC2=C(NC3=CC=CC=C23)[C@H](N1)C1=CC(Br)=CC=C1)[C@H](C=C)C1=CC=CC=C1
C28H25BrN2O2
COC(=O)C1(CC2=C(NC3=CC=CC=C23)C(N1)C1=CC(Br)=CC=C1)C(C=C)C1=CC=CC=C1
null
methyl (1R,3R)-1-(3-bromophenyl)-3-[(1R)-1-phenylprop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
null
null
null
InChI=1S/C10H8N2.2C2H6OS.CHF3O3S.CH4O.Cl.Ru/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(2)3;2-1(3,4)8(5,6)7;1-2;;/h1-8H;2*1-2H3;(H,5,6,7);2H,1H3;;/q;;;;;-1;+2/p-1
BVKLPVIYVBEQKK-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.C[OH][Ru++]1([Cl-])([N]2=CC=CC=C2C2=CC=CC=[N]12)([S](C)(C)=O)[S](C)(C)=O
C16H24ClF3N2O6RuS3
null
null
null
null
null
null
InChI=1S/C22H23N7O/c30-22-18-13-17(27-11-2-1-3-12-27)8-7-15(18)14-28(22)20-6-4-5-19(23-20)21-24-25-26-29(21)16-9-10-16/h4-8,13,16H,1-3,9-12,14H2
BVKNWVMIJSONFK-UHFFFAOYSA-N
O=C1N(CC2=CC=C(C=C12)N1CCCCC1)C1=CC=CC(=N1)C1=NN=NN1C1CC1
C22H23N7O
null
null
2-[6-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]-6-(piperidin-1-yl)-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C22H46N2O.2HI/c1-23(2,3)21-13-9-7-11-19(21)15-17-25-18-16-20-12-8-10-14-22(20)24(4,5)6;;/h19-22H,7-18H2,1-6H3;2*1H/q+2;;/p-2
BVKWABOANAAGJR-UHFFFAOYSA-L
[I-].[I-].C[N+](C)(C)C1CCCCC1CCOCCC1CCCCC1[N+](C)(C)C
C22H46I2N2O
null
null
N,N,N-trimethyl-2-(2-{2-[2-(trimethylazaniumyl)cyclohexyl]ethoxy}ethyl)cyclohexan-1-aminium diiodide
null
null
null
InChI=1S/C28H29ClF3N5O7S/c1-6-15(7-2)23(38)43-25(24(39)45-27(3,4)5)44-26(40)34-21-19(16-11-9-8-10-12-16)22(37(41)42)35-36(21)20-18(29)13-17(14-33-20)28(30,31)32/h8-15,25H,6-7H2,1-5H3,(H,34,40)
BVKYQGUMPOWNPZ-UHFFFAOYSA-N
CCC(CC)C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)C1=CC=CC=C1)C(=O)SC(C)(C)C
C28H29ClF3N5O7S
null
null
2-(tert-butylsulfanyl)-1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 2-ethylbutanoate
null
null
null
InChI=1S/C24H21Br2Cl2F3N2O5/c1-14(34)33(23(36)24(29,30)31)9-6-15-2-4-16(5-3-15)22(35)32-8-11-38-21-18(27)12-17(13-19(21)28)37-10-7-20(25)26/h2-5,7,12-13H,6,8-11H2,1H3,(H,32,35)
BVKYTKIPMFGOAF-UHFFFAOYSA-N
CC(=O)N(CCC1=CC=C(C=C1)C(=O)NCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl)C(=O)C(F)(F)F
C24H21Br2Cl2F3N2O5
null
null
4-[2-(N-acetyl-2,2,2-trifluoroacetamido)ethyl]-N-(2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethyl)benzamide
null
null
null
InChI=1S/C19H18N2O2/c1-12-9-13(2)17-15(10-12)19(11-22,18(23)20-17)21-8-7-14-5-3-4-6-16(14)21/h3-10,22H,11H2,1-2H3,(H,20,23)
BVLAZUZYTHCBOC-UHFFFAOYSA-N
CC1=CC(C)=C2NC(=O)C(CO)(N3C=CC4=CC=CC=C34)C2=C1
C19H18N2O2
null
null
3'-(hydroxymethyl)-5',7'-dimethyl-2',3'-dihydro-1'H-[1,3'-biindol]-2'-one
null
null
null
InChI=1S/C22H19ClN4O/c23-15-6-3-5-14(13-15)21-25-17-8-4-7-16-20(17)27(21)19-10-2-1-9-18(19)26(12-11-24)22(16)28/h3-8,13,18-19H,1-2,9-10,12H2
BVLCDGRJULUNKK-UHFFFAOYSA-N
ClC1=CC=CC(=C1)C1=NC2=CC=CC3=C2N1C1CCCCC1N(CC#N)C3=O
C22H19ClN4O
null
null
2-[16-(3-chlorophenyl)-9-oxo-1,8,15-triazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-8-yl]acetonitrile
null
null
null
InChI=1S/C18H12F5N3O2/c1-2-28-17(27)14-8-15(10-4-3-5-24-9-10)26(25-14)16-7-12(19)11(6-13(16)20)18(21,22)23/h3-9H,2H2,1H3
BVLDFJCCVUYZCS-UHFFFAOYSA-N
CCOC(=O)C1=NN(C(=C1)C1=CN=CC=C1)C1=C(F)C=C(C(F)=C1)C(F)(F)F
C18H12F5N3O2
CCOC(=O)C1=NN(C(=C1)C2=CN=CC=C2)C3=C(C=C(C(=C3)F)C(F)(F)F)F
ethyl 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
ethyl 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylate
null
{"wo":1}
null
InChI=1S/C15H12FNO3S/c16-10-7-5-9(6-8-10)15-13(17(19)20)14(18)11-3-1-2-4-12(11)21-15/h1-8,13-15,18H/t13-,14+,15+/m1/s1
BVLDPBPJADSCPD-ILXRZTDVSA-N
O[C@@H]1[C@H]([C@@H](SC2=CC=CC=C12)C1=CC=C(F)C=C1)[N](=O)=O
C15H12FNO3S
null
null
(2S,3R,4S)-2-(4-fluorophenyl)-3-nitro-3,4-dihydro-2H-1-benzothiopyran-4-ol
null
null
null
InChI=1S/C15H12FNO3S/c16-10-7-5-9(6-8-10)15-13(17(19)20)14(18)11-3-1-2-4-12(11)21-15/h1-8,13-15,18H/t13-,14-,15+/m1/s1
BVLDPBPJADSCPD-KFWWJZLASA-N
O[C@H]1[C@H]([C@@H](SC2=CC=CC=C12)C1=CC=C(F)C=C1)[N](=O)=O
C15H12FNO3S
null
null
(2S,3R,4R)-2-(4-fluorophenyl)-3-nitro-3,4-dihydro-2H-1-benzothiopyran-4-ol
null
null
null
InChI=1S/C16H19F3N4OS/c1-5-8-23(3)21-14(25-4)12-9-11(7-6-10(12)2)13-20-15(24-22-13)16(17,18)19/h6-7,9H,5,8H2,1-4H3
BVLGAFXJRLRAOL-UHFFFAOYSA-N
CCCN(C)N=C(SC)C1=CC(=CC=C1C)C1=NOC(=N1)C(F)(F)F
C16H19F3N4OS
null
null
3-{4-methyl-3-[(2-methyl-2-propylhydrazin-1-ylidene)(methylsulfanyl)methyl]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C8H14O4S2Se/c1-7(2,5(9)10)13-15-14-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)
BVLGQEBEAAKRIF-UHFFFAOYSA-N
CC(C)(S[Se]SC(C)(C)C(O)=O)C(O)=O
C8H14O4S2Se
CC(C)(C(=O)O)S[Se]SC(C)(C)C(=O)O
2-(2-carboxypropan-2-ylsulfanylselanylsulfanyl)-2-methylpropanoic acid
2-({[(1-carboxy-1-methylethyl)sulfanyl]selanyl}sulfanyl)-2-methylpropanoic acid
{"alternativeParents":["CHEMONTID:0004163","CHEMONTID:0003260","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000346","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000346","subst...
null
null
InChI=1S/C11H15NO2.C5H5.Rh/c1-11(2,12(13)14)7-10-6-8-3-4-9(10)5-8;1-2-4-5-3-1;/h3-4,6,8-9H,5,7H2,1-2H3;1-5H;/q;-1;+1
BVLHSCGDPJURQA-UHFFFAOYSA-N
[Rh+]12345678[CH]9=[C]1(C1[CH]2=[CH]3C9C1)CC(C)(C)[N](=O)=O.[CH-]41[CH]5=[CH]6[CH]7=[CH]81
C16H20NO2Rh
[Rh+]12345678[CH]9=[C]1(C1[CH]2=[CH]3C9C1)CC(C)(C)N(=O)=O.[CH-]41[CH]5=[CH]6[CH]7=[CH]81
null
8'-(2-methyl-2-nitropropyl)-1-rhodaspiro[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,2'-pentacyclo[3.3.0.0²,⁴.0²,⁸.0³,⁷]octane]-1'(8'),2,3',4-tetraen-1-ylium-6-uide
null
null
null
InChI=1S/C28H41N5O2Si/c1-28(2,3)36(5,6)35-19-22-13-10-14-25(27(22)21-11-8-7-9-12-21)29-18-23-17-24(15-16-26(23)34-4)33-20-30-31-32-33/h7-9,11-12,15-17,20,22,25,27,29H,10,13-14,18-19H2,1-6H3/t22-,25-,27-/m1/s1
BVLITBFOXITCHD-JEHVOFPRSA-N
COC1=CC=C(C=C1CN[C@@H]1CCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C1=CC=CC=C1)N1C=NN=N1
C28H41N5O2Si
null
null
(1R,2S,3S)-3-{[(tert-butyldimethylsilyl)oxy]methyl}-N-{[2-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-2-phenylcyclohexan-1-amine
null
null
null
InChI=1S/C41H61N11O12/c1-22(2)32(51-36(59)29(20-53)49-35(58)27(46-31(56)19-42)17-24-11-6-4-7-12-24)38(61)50-30(21-54)37(60)52-33(23(3)55)39(62)47-26(15-10-16-45-41(43)44)34(57)48-28(40(63)64)18-25-13-8-5-9-14-25/h4-9,11-14,22-23,26-30,32-33,53-55H,10,15-21,42H2,1-3H3,(H,46,56)(H,47,62)(H,48,57)(H,49,58)(H,50,61)(H,51,5...
BVLLQEVFHIJOLX-NGDWOFHCSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C41H61N11O12
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C33H30F3N5O4/c1-21-8-5-10-23(16-21)19-45-37-31(24-11-6-9-22(2)17-24)25-14-15-30(27(18-25)33(34,35)36)44-20-26-28(12-7-13-29(26)43-4)41-32(42)40(3)38-39-41/h5-18H,19-20H2,1-4H3
BVLMRWVUEGGERX-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC1=CC(C)=CC=C1)C1=CC(C)=CC=C1)C(F)(F)F
C33H30F3N5O4
null
null
1-[3-methoxy-2-({4-[(3-methylphenyl)({[(3-methylphenyl)methoxy]imino})methyl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H42N3O6PS2Si/c1-22(2)38-40(34,39-23(3)4)21-37-25-13-15-41-30(25)42-26-17-33(20-35-14-16-43(5,6)7)28-27(26)31-19-32-29(28)36-18-24-11-9-8-10-12-24/h8-13,15,17,19,22-23H,14,16,18,20-21H2,1-7H3
BVLNMHCMRXJCNB-UHFFFAOYSA-N
CC(C)O[P](=O)(COC1=C(SC2=CN(COCC[Si](C)(C)C)C3=C(OCC4=CC=CC=C4)N=CN=C23)SC=C1)OC(C)C
C30H42N3O6PS2Si
null
null
bis(propan-2-yl) {[(2-{[4-(benzyloxy)-5-{[2-(trimethylsilyl)ethoxy]methyl}-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfanyl}thiophen-3-yl)oxy]methyl}phosphonate
null
null
null
InChI=1S/2C3H3S2.Pd/c2*4-2-1-3-5;/h2*1-3H;/q2*-1;
BVLQJLLVYSYYNZ-UHFFFAOYSA-N
[CH-]1C=[S][Pd]2([S]=C1)[S]=C[CH-]C=[S]2
C6H6PdS4
null
null
null
null
null
null
InChI=1S/C17H18F3N5O2S/c1-3-21-15(26)12-9-10(23-25(12)2)5-4-6-11-7-8-13(28-11)14-22-16(27-24-14)17(18,19)20/h7-9H,3-6H2,1-2H3,(H,21,26)
BVLSLCMJJBZALI-UHFFFAOYSA-N
CCNC(=O)C1=CC(CCCC2=CC=C(S2)C2=NOC(=N2)C(F)(F)F)=NN1C
C17H18F3N5O2S
null
null
N-ethyl-1-methyl-3-(3-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl}propyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C30H46N8O8/c1-16(2)24(30(45)46)37-27(42)22(12-18-7-9-20(40)10-8-18)36-29(44)25(17(3)39)38-28(43)23(13-19-14-33-15-34-19)35-26(41)21(32)6-4-5-11-31/h7-10,14-17,21-25,39-40H,4-6,11-13,31-32H2,1-3H3,(H,33,34)(H,35,41)(H,36,44)(H,37,42)(H,38,43)(H,45,46)/t17-,21+,22+,23+,24+,25+/m1/s1
BVLVKTPWINMTGQ-KSYJOSBVSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(O)=O
C30H46N8O8
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C20H33F2NO2/c1-5-18-17(12-10-8-6-7-9-11-13-19(21)22)20(25-14-24-4)15(2)16(3)23-18/h19H,5-14H2,1-4H3
BVLXDDWFMICMJB-UHFFFAOYSA-N
CCC1=C(CCCCCCCCC(F)F)C(OCOC)=C(C)C(C)=N1
C20H33F2NO2
null
null
3-(9,9-difluorononyl)-2-ethyl-4-(methoxymethoxy)-5,6-dimethylpyridine
null
null
null
InChI=1S/C25H22P2.C12F8.2Au/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20;;/h1-20H,21H2;;;/q;-1;;+1
BVMFRQOGZHUQMF-UHFFFAOYSA-N
FC1=C(F)C(=C(F)C(F)=C1[Au])C1=C(F)C(F)=[C-]([Au+][P](CP(C2=CC=CC=C2)C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(F)=C1F
C37H22Au2F8P2
null
null
[4'-({[(diphenylphosphanyl)methyl]diphenyl-λ⁵-phosphanyl}auriylium)-2,2',3,3',5,5',6,6'-octafluoro-[1,1'-biphenyl]-4'-uid-4-yl]gold
null
null
null
InChI=1S/C66H107N17O24/c1-31(2)25-41(58(98)78-42(26-37-15-10-9-11-16-37)55(95)70-27-48(90)73-43(28-84)60(100)82-52(36(8)88)64(104)76-40(66(106)107)17-12-13-23-67)77-59(99)44(29-85)79-61(101)46-18-14-24-83(46)65(105)45(30-86)80-56(96)38(19-21-47(68)89)75-63(103)51(35(7)87)81-57(97)39(20-22-49(91)92)74-54(94)34(6)71-53(9...
BVMGXGCGXWNEOJ-VBSKPLNASA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C66H107N17O24
null
null
(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]propanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methyl...
null
null
null
InChI=1S/C22H18Cl2F2N4O4S/c1-11-7-17(14(23)8-12(11)20-15(24)9-19(33-20)34-21(25)26)32-10-13-16(5-4-6-18(13)35-3)30-22(31)29(2)27-28-30/h4-9,21H,10H2,1-3H3
BVMKEKPJOUSQLH-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(Cl)C=C(OC(F)F)O2)C(C)=C1
C22H18Cl2F2N4O4S
null
null
1-[2-({2-chloro-4-[3-chloro-5-(difluoromethoxy)furan-2-yl]-5-methylphenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19N5O/c1-11-8-12(2)19-15(6-7-23-19)18(11)20(24-13(3)27)21-25-16-5-4-14(10-22)9-17(16)26-21/h4-9,20,23H,1-3H3,(H,24,27)(H,25,26)
BVMLORWKLKKXMZ-UHFFFAOYSA-N
CC(=O)NC(C1=NC2=CC(=CC=C2N1)C#N)C1=C2C=CNC2=C(C)C=C1C
C21H19N5O
CC1=CC(=C2C(=C1C(C3=NC4=C(N3)C=C(C=C4)C#N)NC(=O)C)C=CN2)C
N-[(6-cyano-1H-benzimidazol-2-yl)-(5,7-dimethyl-1H-indol-4-yl)methyl]acetamide
N-[(5-cyano-1H-1,3-benzodiazol-2-yl)(5,7-dimethyl-1H-indol-4-yl)methyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002448","CHEMONTID:0000090","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Benzimidazole","...
{"us":3}
null
InChI=1S/C43H69N11O15S/c1-21(2)16-27(38(63)52-30(19-55)43(68)69)49-35(60)22(3)47-41(66)31(20-70)53-39(64)28(17-24-10-6-5-7-11-24)50-40(65)29(18-32(46)57)51-37(62)26(13-14-33(58)59)48-42(67)34(23(4)56)54-36(61)25(45)12-8-9-15-44/h5-7,10-11,21-23,25-31,34,55-56,70H,8-9,12-20,44-45H2,1-4H3,(H2,46,57)(H,47,66)(H,48,67)(H,4...
BVMMVYCXGHSNMO-OMSBXSHDSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
C43H69N11O15S
null
null
(4S)-4-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanoic acid
null
null
null
InChI=1S/C22H36N2O4/c1-5-7-9-11-17(21(25)27-3)13-19(15-23)20(16-24)14-18(22(26)28-4)12-10-8-6-2/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20-
BVMPDDFSZZVSLB-JVSBHGNQSA-N
CCCCC[C@@H](C[C@H](C#N)[C@@H](C[C@@H](CCCCC)C(=O)OC)C#N)C(=O)OC
C22H36N2O4
CCCCCC(CC(C#N)C(CC(CCCCC)C(=O)OC)C#N)C(=O)OC
null
1,8-dimethyl (2R,4R,5S,7S)-4,5-dicyano-2,7-dipentyloctanedioate
null
null
null
InChI=1S/C21H24FN5O5/c1-4-32-20(30)18-24-17-15(25(18)3)19(29)27(12(2)16(23)28)21(31)26(17)11-7-9-13-8-5-6-10-14(13)22/h5-6,8,10,12H,4,7,9,11H2,1-3H3,(H2,23,28)
BVMSMLWZWHJMAV-UHFFFAOYSA-N
CCOC(=O)C1=NC2=C(N1C)C(=O)N(C(C)C(N)=O)C(=O)N2CCCC1=C(F)C=CC=C1
C21H24FN5O5
null
null
ethyl 1-(1-carbamoylethyl)-3-[3-(2-fluorophenyl)propyl]-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate
null
null
null
InChI=1S/C16H20F3N5O3S/c1-3-4-5-6-9-28(25,26)24-13(20-2)11-7-8-12(21-10-11)14-22-15(27-23-14)16(17,18)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,24)
BVMUBWOFUIBBQY-UHFFFAOYSA-N
CCCCCC[S](=O)(=O)NC(=NC)C1=CC=C(N=C1)C1=NOC(=N1)C(F)(F)F
C16H20F3N5O3S
null
null
N-(hexane-1-sulfonyl)-N'-methyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboximidamide
null
null
null
InChI=1S/C15H20ClN/c1-2-15(7-8-15)14-6-3-12(16)9-11(14)10-17-13-4-5-13/h3,6,9,13,17H,2,4-5,7-8,10H2,1H3
BVMUIKSKPSMYPT-UHFFFAOYSA-N
CCC1(CC1)C2=C(C=C(C=C2)Cl)CNC3CC3
C15H20ClN
CCC1(CC1)C2=C(C=C(C=C2)Cl)CNC3CC3
N-[[5-chloro-2-(1-ethylcyclopropyl)phenyl]methyl]cyclopropanamine
N-{[5-chloro-2-(1-ethylcyclopropyl)phenyl]methyl}cyclopropanamine
null
{"wo":2}
null
InChI=1S/C19H12O6/c1-22-14-7-3-12-5-9-17(21)25-18(12)19(14)23-13-6-2-11-4-8-16(20)24-15(11)10-13/h2-10H,1H3
BVMUPTMVWGAFQA-UHFFFAOYSA-N
COC1=CC=C2C=CC(=O)OC2=C1OC1=CC=C2C=CC(=O)OC2=C1
C19H12O6
COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4
7-methoxy-8-(2-oxochromen-7-yl)oxychromen-2-one
7-methoxy-8-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one
{"alternativeparents":["CHEMONTID:0002463","CHEMONTID:0003410","CHEMONTID:0000138","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000145","directparent":"CHEMONTID:0000145","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/2C19H23N2.2C3H9P.2Cu/c2*1-12-7-14(3)18(15(4)8-12)20-11-21-19-16(5)9-13(2)10-17(19)6;2*1-4(2)3;;/h2*7-11H,1-6H3;2*1-3H3;;/q2*-1;;;2*+1
BVMUYYNLELRDDD-UHFFFAOYSA-N
CC1=CC(C)=C([N-]2\C=[N](/[Cu+]([N-](\C=[N](/[Cu+]2[P](C)(C)C)C2=C(C)C=C(C)C=C2C)C2=C(C)C=C(C)C=C2C)[P](C)(C)C)C2=C(C)C=C(C)C=C2C)C(C)=C1 |c:7,11,19,25,29,35,43,49,54,t:1,4,22,32,46,(,8.17,;1.54,8.17,;2.31,6.84,;3.85,6.84,;4.62,5.5,;4.62,8.17,;6.16,8.17,;6.75,6.75,;8.17,6.16,;9.59,6.75,;10.18,8.17,;9.59,9.59,;8.17,10.18...
C44H64Cu2N4P2
CC1=CC(C)=C([N-]2C=[N]([Cu+]([N-](C=[N]([Cu+]2[P](C)(C)C)C2=C(C)C=C(C)C=C2C)C2=C(C)C=C(C)C=C2C)[P](C)(C)C)C2=C(C)C=C(C)C=C2C)C(C)=C1
null
null
null
null
null
InChI=1S/C32H32ClFN4O5/c1-32(23-9-8-21(33)16-24(23)34)42-27-6-4-5-22(30(27)43-32)19-11-13-37(14-12-19)17-28-35-25-10-7-20(31(40)41)15-26(25)38(28)18-29(39)36(2)3/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,40,41)
BVMVJWOSROAMGV-UHFFFAOYSA-N
CC1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4CC(=O)N(C)C)C=C(C=C5)C(=O)O)C6=C(C=C(C=C6)Cl)F
C32H32ClFN4O5
CC1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4CC(=O)N(C)C)C=C(C=C5)C(=O)O)C6=C(C=C(C=C6)Cl)F
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
2-({4-[2-(4-chloro-2-fluorophenyl)-2-methyl-2H-1,3-benzodioxol-4-yl]piperidin-1-yl}methyl)-1-[(dimethylcarbamoyl)methyl]-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C15H19NSSi/c1-18(2,3)16-17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
BVMVWQFXOJXYGM-MIPJZDBJSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])[S](=N[Si](C)(C)C)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
C15H19NSSi
null
null
{bis[(2,3,4,5,6-²H₅)phenyl]-λ⁴-sulfanylidene}(trimethylsilyl)amine
null
null
null
InChI=1S/C15H11BrN6O2/c1-22-8-11(16)13(21-22)14-12(4-3-9(5-17)20-14)24-15-18-6-10(23-2)7-19-15/h3-4,6-8H,1-2H3
BVMZWUOTEZDOHG-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=C(C=C2)C#N)C2=NN(C)C=C2Br)N=C1
C15H11BrN6O2
null
null
6-(4-bromo-1-methyl-1H-pyrazol-3-yl)-5-[(5-methoxypyrimidin-2-yl)oxy]pyridine-2-carbonitrile
null
null
null
InChI=1S/C18H9Cl2F3N8O/c19-10-7-12(28-29-13(10)16-26-8-31(30-16)18(21,22)23)9-3-1-2-4-11(9)27-17(32)14-15(20)25-6-5-24-14/h1-8H,(H,27,32)
BVNHAWZHFAQSGD-UHFFFAOYSA-N
FC(F)(F)N1C=NC(=N1)C1=C(Cl)C=C(N=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1
C18H9Cl2F3N8O
null
null
3-chloro-N-(2-{5-chloro-6-[1-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl}phenyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C16H20ClF7N2O2S2/c1-8(9-25-11(17)30-26-9)13(5,10(27)28-12(2,3)4)29-7-6-14(18,19)15(20,21)16(22,23)24/h8H,6-7H2,1-5H3
BVNISSPDXWSOMP-UHFFFAOYSA-N
CC(C1=NSC(Cl)=N1)C(C)(SCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
C16H20ClF7N2O2S2
null
null
tert-butyl 3-(5-chloro-1,2,4-thiadiazol-3-yl)-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-2-methylbutanoate
null
null
null
InChI=1S/C19H17ClFN5O4S/c1-11(12-6-7-15(20)18-13(12)8-9-31(18,28)29)22-30-10-14-16(21)4-3-5-17(14)26-19(27)25(2)23-24-26/h3-7H,8-10H2,1-2H3
BVNLRBOIKPGOHO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2=C3CC[S](=O)(=O)C3=C(Cl)C=C2)C(F)=CC=C1
C19H17ClFN5O4S
null
null
7-chloro-4-[1-({[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}imino)ethyl]-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C20H28N2.ClH/c1-21(2)14-16-13-12-15-8-7-10-18-17-9-5-3-4-6-11-19(17)22(16)20(15)18;/h7-8,10,16H,3-6,9,11-14H2,1-2H3;1H
BVNNJQBUTQFAKP-UHFFFAOYSA-N
Cl.CN(C)CC1CCC2=C3N1C1=C(CCCCCC1)C3=CC=C2
C20H29ClN2
null
null
({1-azatetracyclo[8.7.1.0²,⁹.0¹⁴,¹⁸]octadeca-2(9),10,12,14(18)-tetraen-17-yl}methyl)dimethylamine hydrochloride
null
null
null
InChI=1S/C24H15F6N5O2S2/c1-2-38-22-20(35-12-32-18-5-4-16(8-17(18)21(35)36)39(37)24(28,29)30)33-19-6-3-13(11-34(19)22)14-7-15(10-31-9-14)23(25,26)27/h3-12H,2H2,1H3
BVNPKRZYFBKDEW-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)C1=CN=CC(=C1)C(F)(F)F)N1C=NC2=CC=C(C=C2C1=O)[S](=O)C(F)(F)F
C24H15F6N5O2S2
null
null
3-[3-(ethylsulfanyl)-6-[5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-6-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C27H35F3N6O3/c1-14-8-20(34-21-18(14)11-15(31-13-27(28,29)30)12-19(21)25(2,3)4)22-35-36-23(38-22)32-16-9-17(10-16)33-24(37)39-26(5,6)7/h8,11-12,16-17,31H,9-10,13H2,1-7H3,(H,32,36)(H,33,37)/t16-,17+
BVNSSLZARMTFHM-CALCHBBNSA-N
CC1=CC(=NC2=C1C=C(NCC(F)(F)F)C=C2C(C)(C)C)C1=NN=C(N[C@@H]2C[C@@H](C2)NC(=O)OC(C)(C)C)O1
C27H35F3N6O3
null
null
tert-butyl N-[(1s,3s)-3-[(5-{8-tert-butyl-4-methyl-6-[(2,2,2-trifluoroethyl)amino]quinolin-2-yl}-1,3,4-oxadiazol-2-yl)amino]cyclobutyl]carbamate
null
null
null
InChI=1S/C22H26F2N6/c1-14-6-10-29(14)21-18(11-25)19-17(3-2-7-22(19,23)24)20(28-21)15-12-27-30(13-15)16-4-8-26-9-5-16/h12-14,16,26H,2-10H2,1H3
BVNTVNQMPFKYRS-UHFFFAOYSA-N
CC1CCN1C1=NC(C2=CN(N=C2)C2CCNCC2)=C2CCCC(F)(F)C2=C1C#N
C22H26F2N6
null
null
5,5-difluoro-3-(2-methylazetidin-1-yl)-1-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
null
null
null
InChI=1S/C25H30N6O6/c1-15-9-16(11-17(10-15)22(26)34)5-8-30-13-19(27-14-30)25(6-7-25)24(36)29(2)18(23(35)28-37)12-31-20(32)3-4-21(31)33/h9-11,13-14,18,37H,3-8,12H2,1-2H3,(H2,26,34)(H,28,35)/t18-/m1/s1
BVOAPBSOACGCHR-GOSISDBHSA-N
CN([C@H](CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CN(CCC2=CC(=CC(C)=C2)C(N)=O)C=N1
C25H30N6O6
CN(C(CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CN(CCC2=CC(=CC(C)=C2)C(N)=O)C=N1
null
3-{2-[4-(1-{[(1R)-2-(2,5-dioxopyrrolidin-1-yl)-1-(hydroxycarbamoyl)ethyl](methyl)carbamoyl}cyclopropyl)-1H-imidazol-1-yl]ethyl}-5-methylbenzamide
null
null
null
InChI=1S/C18H20N2O3.C13H10Cl2FN5O3S/c1-9(2)16-17(21)15(18(22)20(5)19-16)14-11(4)23-13-7-6-10(3)8-12(13)14;1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h6-9,21H,1-5H3;3-6,20H,2H2,1H3
BVOATLLAALRPPB-UHFFFAOYSA-N
CC(C)C1=NN(C)C(=O)C(C2=C(C)OC3=CC=C(C)C=C23)=C1O.CCOC1=NC(F)=CC2=NC(=NN12)[S](=O)(=O)NC1=C(Cl)C=CC=C1Cl
C31H30Cl2FN7O6S
null
null
4-(2,5-dimethyl-1-benzofuran-3-yl)-5-hydroxy-2-methyl-6-(propan-2-yl)-2,3-dihydropyridazin-3-one; N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
null
null
null
InChI=1S/C28H21ClO4P2/c1-32-19-8-12-21(13-9-19)34(30)25-6-4-3-5-23(25)27-28(34)24-16-7-18(29)17-26(24)35(27,31)22-14-10-20(33-2)11-15-22/h3-17H,1-2H3/t34-,35-/m0/s1
BVOBOTSZKFXTKU-VJZPZOEBSA-N
COC1=CC=C(C=C1)[P@]1(=O)C2=CC=CC=C2C2=C1C1=CC=C(Cl)C=C1[P@@]2(=O)C1=CC=C(OC)C=C1
C28H21ClO4P2
null
null
(8S,16S)-5-chloro-8,16-bis(4-methoxyphenyl)-8λ⁵,16λ⁵-diphosphatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(9),2,4,6,10,12,14-heptaene-8,16-dione
null
null
null
InChI=1S/C18H18N2/c1-2-9-17-14-18(15-10-5-3-6-11-15)19-20(17)16-12-7-4-8-13-16/h2-13,17H,14H2,1H3/b9-2-
BVOBQIJKASKVRU-MBXJOHMKSA-N
C\C=C/C1CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1
C18H18N2
CC=CC1CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1
2,5-diphenyl-3-[(Z)-prop-1-enyl]-3,4-dihydropyrazole
1,3-diphenyl-5-[(1Z)-prop-1-en-1-yl]-4,5-dihydro-1H-pyrazole
null
null
null
InChI=1S/C41H61N3O12S2/c1-11-32-41(8)28(16-33(45)56-41)23(4)34(46)21(2)17-40(7)37(55-39-35(47)30(44(9)10)14-22(3)53-39)24(5)36(25(6)38(48)54-32)51-18-26(19-52-40)43-58(49,50)27-12-13-29-31(15-27)57-20-42-29/h12-13,15,20-26,28,30,32,35-37,39,43,47H,11,14,16-19H2,1-10H3/t21-,22-,23-,24+,25-,26?,28-,30+,32-,35-,36+,37?,39...
BVOGZWWQYLCKJZ-IPCHXFJCSA-N
[H][C@]12CC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)[C@@]1([H])OCC(CO[C@](C)(C[C@@H](C)C(=O)[C@@H]2C)C(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H]1C)N[S](=O)(=O)C1=CC=C2N=CSC2=C1
C41H61N3O12S2
[H]C12CC(=O)OC1(C)C(CC)OC(=O)C(C)C1([H])OCC(COC(C)(CC(C)C(=O)C2C)C(OC2OC(C)CC(C2O)N(C)C)C1C)NS(=O)(=O)C1=CC=C2N=CSC2=C1
null
N-[(1S,2R,5R,6S,10R,11R,13R,15R,21S)-22-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.0⁶,¹⁰]docosan-18-yl]-1,3-benzothiazole-6-sulfonamide
null
null
null
InChI=1S/C58H32N6O/c59-33-39-29-49-50(30-40(39)34-60)62-58-48-28-22-38(36-19-25-42(26-20-36)64-53-15-7-3-11-45(53)46-12-4-8-16-54(46)64)32-56(48)65-55-31-37(21-27-47(55)57(58)61-49)35-17-23-41(24-18-35)63-51-13-5-1-9-43(51)44-10-2-6-14-52(44)63/h1-32H
BVOJHQNUSHOQDA-UHFFFAOYSA-N
N#CC1=C(C=C2N=C3C4=CC=C(C=C4OC4=CC(=CC=C4C3=NC2=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C#N
C58H32N6O
N#CC1=C(C=C2N=C3C4=CC=C(C=C4OC4=CC(=CC=C4C3=NC2=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C#N
null
5,11-bis[4-(9H-carbazol-9-yl)phenyl]-8-oxa-16,23-diazapentacyclo[13.8.0.0²,⁷.0⁹,¹⁴.0¹⁷,²²]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene-19,20-dicarbonitrile
null
null
null
InChI=1S/C21H25N2.C6H7Si.Ni/c1-15-16(2)18(4)20(17(15)3)13-21(19-9-7-6-8-10-19)23-12-11-22(5)14-23;7-6-4-2-1-3-5-6;/h6-12,21H,13H2,1-5H3;1-5H,7H2;/q-3;-1;+4
BVOJUAYGWYCYNI-UHFFFAOYSA-N
C1=CC([SiH2-][Ni+4]23456=[C--]7N(C)C=CN7C(C7=CC=CC=C7)C[C]22=[C]3(C)[C]4(C)=[C]5(C)[C-]62C)=CC=C1 |c:0,8,15,17,35,37,t:13,(,2.64,;1.33,1.87,;2.67,2.64,;3.89,1.93,;6.35,3.35,;12.17,2.8,;12.71,1.16,;11.86,,;14.43,1.16,;14.97,2.8,;13.57,3.82,;12.98,5.87,;14.2,6.58,;14.2,8.11,;15.54,8.88,;16.87,8.11,;16.87,6.58,;15.54,5.81...
C27H32N2NiSi
C1=CC([SiH2-][Ni+4]23456=[C--]7N(C)C=CN7C(C7=CC=CC=C7)C[C]22=[C]3(C)[C]4(C)=[C]5(C)[C-]62C)=CC=C1
null
3,10,11,12,13-pentamethyl-7-phenyl-1-(phenyl-λ³-silanuidyl)-3,6-diaza-1-nickelaheptacyclo[7.4.0.0¹,¹⁰.0¹,¹¹.0¹,¹².0²,⁶.0⁹,¹³]trideca-1,4,9(13),11-tetraene-1,1,1,1-tetrakis(ylium)-2,2,10-triuide
null
null
null
InChI=1S/C16H11IN4O3/c1-23-12-3-2-4-18-14(12)15-13(5-10(9-22)6-19-15)24-16-20-7-11(17)8-21-16/h2-9H,1H3
BVOKRUDTNDGVJY-UHFFFAOYSA-N
COC1=C(N=CC=C1)C1=C(OC2=NC=C(I)C=N2)C=C(C=O)C=N1
C16H11IN4O3
null
null
3-[(5-iodopyrimidin-2-yl)oxy]-3'-methoxy-[2,2'-bipyridine]-5-carbaldehyde
null
null
null
InChI=1S/C11H9ClN2O/c1-8-6-13-14(7-8)10-4-2-9(3-5-10)11(12)15/h2-7H,1H3
BVOLFLUWHFTWMV-UHFFFAOYSA-N
CC1=CN(N=C1)C2=CC=C(C=C2)C(=O)Cl
C11H9ClN2O
CC1=CN(N=C1)C2=CC=C(C=C2)C(=O)Cl
4-(4-methylpyrazol-1-yl)benzoyl chloride
4-(4-methyl-1H-pyrazol-1-yl)benzoyl chloride
{"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001022","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":2,"cn":1,"ep":3,"jp":2,"no":2,"us":2,"wo":3}
null
InChI=1S/C33H41N2.2C19H26NSi.Ir/c1-21(2)26-15-12-16-27(22(3)4)30(26)35-29-18-17-25(33(8,9)10)20-28(29)34-31(35)23-13-11-14-24(19-23)32(5,6)7;2*1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h11-12,14-22H,1-10H3;2*7-10,12,14H,13H2,1-6H3;/q3*-1;+3
BVOQGLLJJDKPQO-UHFFFAOYSA-N
C(C)(C)(C)CC1=C([Si](C)(C)C)C=[N]2[Ir+3]345([C-]6=CC=CC=C6C2=C1)[C-]1=CC=CC=C1C1=CC(CC(C)(C)C)=C([Si](C)(C)C)C=[N]31.C(C)(C)(C)C1=CC=[C-]4C(=C1)C1=[N]5C2=CC(C(C)(C)C)=CC=C2N1C1=C(C=CC=C1C(C)C)C(C)C
C71H93IrN4Si2
null
null
null
null
null
null
InChI=1S/C17H17F2N5S/c1-17(2,16-22-21-15(25-16)10-4-3-5-10)24-7-6-13(23-24)14-12(19)8-11(18)9-20-14/h6-10H,3-5H2,1-2H3
BVORNIHTNDSWGB-UHFFFAOYSA-N
CC(C)(N1C=CC(=N1)C1=C(F)C=C(F)C=N1)C1=NN=C(S1)C1CCC1
C17H17F2N5S
null
null
2-{1-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)propan-2-yl]-1H-pyrazol-3-yl}-3,5-difluoropyridine
null
null
null
InChI=1S/C23H34N2O3/c1-3-4-11-23(27)12-18-9-10-19(13-23)24(18)14-17(2)15-25-20-7-5-6-8-21(20)28-16-22(25)26/h5-8,17-19,27H,3-4,9-16H2,1-2H3/t17-,18?,19?,23?/m1/s1
BVORPFVSNDCLMM-XPVWNHFASA-N
[H]C12CCC([H])(CC(O)(CCCC)C1)N2C[C@@H](C)CN1C(=O)COC2=CC=CC=C12
C23H34N2O3
[H]C12CCC([H])(CC(O)(CCCC)C1)N2CC(C)CN1C(=O)COC2=CC=CC=C12
4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one
4-[(2R)-3-{3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
{"us":4}
null
InChI=1S/C24H23FN6O4/c1-5-16-8-10-20(25)23(31-24(32)29(4)27-28-31)19(16)15-35-18-13-26-30(14-18)21-11-9-17(33-6-2)12-22(21)34-7-3/h1,8-14H,6-7,15H2,2-4H3
BVOSGSOBVZGRKZ-UHFFFAOYSA-N
CCOC1=CC(OCC)=C(C=C1)N1C=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C#C)C=N1
C24H23FN6O4
null
null
1-[2-({[1-(2,4-diethoxyphenyl)-1H-pyrazol-4-yl]oxy}methyl)-3-ethynyl-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H14N4O3S/c1-4(15)7(16)5-3-11-8-6(12-5)9(17)14-10(13-8)18-2/h3-5,7,12,15-16H,1-2H3,(H,13,14,17)
BVOSTYLKMSGXKR-UHFFFAOYSA-N
CSC1=NC(=O)C2=C(N1)N=CC(N2)C(O)C(C)O
C10H14N4O3S
null
null
6-(1,2-dihydroxypropyl)-2-(methylsulfanyl)-1,4,5,6-tetrahydropteridin-4-one
null
null
null
InChI=1S/C14H13FN2O3/c1-9-10(4-3-5-11(9)13(18)19-2)12-6-14(7-15,8-16)20-17-12/h3-5H,6-7H2,1-2H3
BVOSZPVSTSANFO-UHFFFAOYSA-N
COC(=O)C1=CC=CC(C2=NOC(CF)(C2)C#N)=C1C
C14H13FN2O3
null
null
methyl 3-[5-cyano-5-(fluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoate
null
null
null
InChI=1S/C49H44N2/c1-48(2)44-14-8-6-12-40(44)41-22-20-39(28-45(41)48)51-46-15-9-7-13-42(46)43-27-38(21-23-47(43)51)50(36-10-4-3-5-11-36)37-18-16-35(17-19-37)49-29-32-24-33(30-49)26-34(25-32)31-49/h3-23,27-28,32-34H,24-26,29-31H2,1-2H3
BVOWJTWSQZEGCD-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C12CC3CC(CC(C3)C1)C2
C49H44N2
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C12CC3CC(CC(C3)C1)C2
null
N-[4-(adamantan-1-yl)phenyl]-9-(9,9-dimethyl-9H-fluoren-2-yl)-N-phenyl-9H-carbazol-3-amine
null
null
null
InChI=1S/C85H113NO17/c1-6-84(59-92-60-84)100-49-18-12-10-15-46-95-71-32-36-73(37-33-71)102-82(88)66-24-20-64(21-25-66)57-98-75-40-42-77-68(54-75)55-80(86(44-51-91-53-52-90-5)69-28-30-70(31-29-69)94-45-14-8-9-17-48-97-81(87)63(3)4)79-56-76(41-43-78(77)79)99-58-65-22-26-67(27-23-65)83(89)103-74-38-34-72(35-39-74)96-47-16...
BVOWYAMEBSJKRT-OMWNZYNASA-N
CCC1(COC1)OCCCCCCOC1=CC=C(OC(=O)[C@H]2CC[C@H](COC3=CC4=CC(N(CCOCCOC)C5=CC=C(OCCCCCCOC(=O)C(C)=C)C=C5)=C5C=C(OC[C@H]6CC[C@@H](CC6)C(=O)OC6=CC=C(OCCCCCCOC7(CC)COC7)C=C6)C=CC5=C4C=C3)CC2)C=C1
C85H113NO17
null
null
4-({6-[(3-ethyloxetan-3-yl)oxy]hexyl}oxy)phenyl (1r,4r)-4-{[(9-{[2-(2-methoxyethoxy)ethyl][4-({6-[(2-methylprop-2-enoyl)oxy]hexyl}oxy)phenyl]amino}-7-{[(1r,4r)-4-{[4-({6-[(3-ethyloxetan-3-yl)oxy]hexyl}oxy)phenoxy]carbonyl}cyclohexyl]methoxy}phenanthren-2-yl)oxy]methyl}cyclohexane-1-carboxylate
null
null
null
InChI=1S/C66H107Cl2N11O22S/c1-47(74-57(81)42-73-59(83)45-101-54-15-14-48(67)41-49(54)68)62(85)72-19-22-91-24-26-93-28-30-95-32-34-97-36-38-99-40-39-98-37-35-96-33-31-94-29-27-92-25-23-90-21-18-70-58(82)43-100-44-60(84)75-50(63(86)71-17-7-5-10-51-65(88)79-20-8-11-53(79)64(87)76-51)9-4-6-16-69-56(80)13-3-2-12-55-61-52(46...
BVOZPBBKTDPAMD-MVPSDXJHSA-N
[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](C)NC(=O)CNC(=O)COC3=C(Cl)C=C(Cl)C=C3)C(=O)NCCCCC3NC(=O)C4CCCN4C3=O)[C@@]1([H])NC(=O)N2
C66H107Cl2N11O22S
null
null
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-{2-[({32-[(2S)-2-{2-[2-(2,4-dichlorophenoxy)acetamido]acetamido}propanamido]-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl}carbamoyl)methoxy]acetamido}-N-(4-{1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl}butyl)hexanamide
null
null
null
InChI=1S/C37H54N6O5Si2/c1-36(2,3)49(9,10)46-22-29-28(48-50(11,12)37(4,5)6)21-31(47-29)43-30(39-32-33(43)40-35(38)41-34(32)45)18-17-27(44)25-14-13-24-20-26(42(7)8)16-15-23(24)19-25/h13-16,19-20,27-29,31,44H,21-22H2,1-12H3,(H3,38,40,41,45)/t27?,28-,29+,31+/m0/s1
BVPAHWVTEQWZJB-NIVBRBIASA-N
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(O)C#CC1=NC2=C(NC(N)=NC2=O)N1[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
C37H54N6O5Si2
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(O)C#CC1=NC2=C(NC(N)=NC2=O)N1C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1
null
2-amino-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-{3-[6-(dimethylamino)naphthalen-2-yl]-3-hydroxyprop-1-yn-1-yl}-6,9-dihydro-3H-purin-6-one
null
null
null
InChI=1S/C24H21ClO3/c1-12-3-8-19(18(25)9-12)28-16-7-4-13(2)17(11-16)22-23(26)20-14-5-6-15(10-14)21(20)24(22)27/h3-9,11,14-15,20-21,26H,10H2,1-2H3
BVPVFJZGMVBZIM-UHFFFAOYSA-N
CC1=CC(Cl)=C(OC2=CC=C(C)C(=C2)C2=C(O)C3C4CC(C=C4)C3C2=O)C=C1
C24H21ClO3
null
null
4-[5-(2-chloro-4-methylphenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C21H30O5/c1-6-15(5)21(25)20-18(24)11-16(22)12-19(20)26-10-9-14(4)7-8-17(23)13(2)3/h9,11-12,15,17,22-24H,2,6-8,10H2,1,3-5H3/b14-9+/t15-,17?/m0/s1
BVPWFRDKPLQOKL-HWWAKYGUSA-N
CC[C@H](C)C(=O)C1=C(OC\C=C(/C)CCC(O)C(C)=C)C=C(O)C=C1O
C21H30O5
CCC(C)C(=O)C1=C(OCC=C(C)CCC(O)C(C)=C)C=C(O)C=C1O
null
(2S)-1-(2,4-dihydroxy-6-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}phenyl)-2-methylbutan-1-one
null
null
null
InChI=1S/C53H61BN2O3/c1-29(2)34-24-41-47-42(25-34)56(49-32(5)22-37(23-33(49)6)53(13,14)15)50-46(38-26-35(51(7,8)9)16-17-43(38)59-50)54(47)39-27-44-45(58-19-18-57-44)28-40(39)55(41)48-30(3)20-36(21-31(48)4)52(10,11)12/h16-17,20-29H,18-19H2,1-15H3
BVQKDZOALGXOCG-UHFFFAOYSA-N
B12C3=CC4=C(C=C3N(C5=C1C(=CC(=C5)C(C)C)N(C6=C2C7=C(O6)C=CC(=C7)C(C)(C)C)C8=C(C=C(C=C8C)C(C)(C)C)C)C9=C(C=C(C=C9C)C(C)(C)C)C)OCCO4
C53H61BN2O3
B12C3=CC4=C(C=C3N(C5=C1C(=CC(=C5)C(C)C)N(C6=C2C7=C(O6)C=CC(=C7)C(C)(C)C)C8=C(C=C(C=C8C)C(C)(C)C)C)C9=C(C=C(C=C9C)C(C)(C)C)C)OCCO4
5-tert-butyl-11,17-bis(4-tert-butyl-2,6-dimethylphenyl)-14-propan-2-yl-9,21,24-trioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
5-tert-butyl-11,17-bis(4-tert-butyl-2,6-dimethylphenyl)-14-(propan-2-yl)-9,21,24-trioxa-11,17-diaza-1-boraheptacyclo[14.11.1.0²,¹⁰.0³,⁸.0¹²,²⁸.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene
null
null
null
InChI=1S/C20H19N5O/c1-3-17-6-7-19(20(23-17)26-11-9-21)25-10-8-18(24-25)15-5-4-14(2)16(12-15)13-22/h3-8,10,12H,1,11,13,22H2,2H3
BVQMMTUDSBIAPO-UHFFFAOYSA-N
CC1=C(CN)C=C(C=C1)C1=NN(C=C1)C1=C(OCC#N)N=C(C=C)C=C1
C20H19N5O
null
null
2-[(3-{3-[3-(aminomethyl)-4-methylphenyl]-1H-pyrazol-1-yl}-6-ethenylpyridin-2-yl)oxy]acetonitrile
null
null
null
InChI=1S/C23H25BrF2N6O3/c1-13-23(2,3)31(21(33)29(13)4)14-9-10-19(15(11-14)20(25)26)35-12-16-17(24)7-6-8-18(16)32-22(34)30(5)27-28-32/h6-11,13,20H,12H2,1-5H3
BVQONGZTKISCDG-UHFFFAOYSA-N
CC1N(C)C(=O)N(C2=CC(C(F)F)=C(OCC3=C(C=CC=C3Br)N3N=NN(C)C3=O)C=C2)C1(C)C
C23H25BrF2N6O3
null
null
1-(3-bromo-2-{[2-(difluoromethyl)-4-(3,4,5,5-tetramethyl-2-oxoimidazolidin-1-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H60N10O15/c1-15(2)27(38(62)63)46-35(59)25(14-49)45-34(58)24(13-26(40)53)44-31(55)17(4)41-33(57)23(12-21-8-10-22(52)11-9-21)43-32(56)18(5)42-36(60)28(19(6)50)48-37(61)29(20(7)51)47-30(54)16(3)39/h8-11,15-20,23-25,27-29,49-52H,12-14,39H2,1-7H3,(H2,40,53)(H,41,57)(H,42,60)(H,43,56)(H,44,55)(H,45,58)(H,46,59)(H...
BVQPREHJBJJJQG-NIGNYCMDSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(O)=O
C38H60N10O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C18H25N3O2S/c1-21-17(15-9-3-4-10-15)19-20-18(21)24(22)13-7-11-14-8-5-6-12-16(14)23-2/h5-6,8,12,15H,3-4,7,9-11,13H2,1-2H3
BVQPSISMZFMTEQ-UHFFFAOYSA-N
COC1=C(CCC[S](=O)C2=NN=C(C3CCCC3)N2C)C=CC=C1
C18H25N3O2S
null
null
3-cyclopentyl-5-[3-(2-methoxyphenyl)propanesulfinyl]-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C21H21ClF3N5O5/c1-12(14-7-5-6-8-15(14)18(29-33-4)19(31)32-3)28-35-13(2)17(30-34-11-21(23,24)25)16-9-10-26-20(22)27-16/h5-10,13H,11H2,1-4H3/b28-12+,29-18+,30-17-
BVQUKVKIJYUWFX-ROUSGMEOSA-N
CO\N=C(\C(=O)OC)C1=C(C=CC=C1)\C(\C)=N\OC(C)C(=N\OCC(F)(F)F)\C1=NC(Cl)=NC=C1
C21H21ClF3N5O5
null
null
methyl (2E)-2-{2-[(4E,8E)-5-(2-chloropyrimidin-4-yl)-1,1,1-trifluoro-6-methyl-3,7-dioxa-4,8-diazadeca-4,8-dien-9-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C26H27ClF4N4O/c1-15(2)25(36)32-17-10-11-34(13-17)16(3)20-14-35(33-24(20)19-6-4-5-7-23(19)28)18-8-9-21(22(27)12-18)26(29,30)31/h4-9,12,14-17H,10-11,13H2,1-3H3,(H,32,36)
BVQUNOVWHOJUJX-UHFFFAOYSA-N
CC(C)C(=O)NC1CCN(C1)C(C)C1=CN(N=C1C1=C(F)C=CC=C1)C1=CC(Cl)=C(C=C1)C(F)(F)F
C26H27ClF4N4O
null
null
N-[1-(1-{1-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)-1H-pyrazol-4-yl}ethyl)pyrrolidin-3-yl]-2-methylpropanamide
null
null
null
InChI=1S/C19H19FN4O3S/c1-11-15(19(27)23(2)22-11)16(25)14-10-21-17(12-5-4-6-13(20)9-12)24(18(14)26)7-8-28-3/h4-6,9-10,27H,7-8H2,1-3H3
BVQWNQLHKJUWOH-UHFFFAOYSA-N
CSCCN1C(=O)C(=CN=C1C1=CC(F)=CC=C1)C(=O)C1=C(O)N(C)N=C1C
C19H19FN4O3S
null
null
2-(3-fluorophenyl)-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[2-(methylsulfanyl)ethyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C32H36O8/c1-37-27(33)25-26(28(34)38-2)32(30(36)40-4)23-19-11-17(13-7-5-9-15(13)19)21(23)31(25,29(35)39-3)22-18-12-20(24(22)32)16-10-6-8-14(16)18/h5-8,13-24H,9-12H2,1-4H3
BVQWPCMEJKTWGI-UHFFFAOYSA-N
COC(=O)C1=C(C(=O)OC)C2(C3C4CC(C5CC=CC45)C3C1(C1C3CC(C4C=CCC34)C21)C(=O)OC)C(=O)OC
C32H36O8
COC(=O)C1=C(C(=O)OC)C2(C3C4CC(C5CC=CC45)C3C1(C1C3CC(C4C=CCC34)C21)C(=O)OC)C(=O)OC
null
1,11,21,22-tetramethyl octacyclo[9.9.2.1³,⁹.1¹³,¹⁹.0²,¹⁰.0⁴,⁸.0¹²,²⁰.0¹⁴,¹⁸]tetracosa-5,16,21-triene-1,11,21,22-tetracarboxylate
null
null
null
InChI=1S/C68H65BN4OS.Pd/c1-64(2,3)40-21-25-44(26-22-40)69-54-29-23-41(65(4,5)6)33-47(54)48-36-49(50(63(74)75)37-55(48)69)62-71-60-46(39-20-28-52-51(32-39)59-53(68(52,13)14)34-43(38-70-59)67(10,11)12)27-31-57-61(60)73(62)56-30-24-42(66(7,8)9)35-58(56)72(57)45-18-16-15-17-19-45;/h15-31,33-38H,1-14H3;/q-2;+2
BVQXCWLRJCTOPH-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)B1C2=CC=C(C=C2C2=C1C=C1C(=C2)C2=[N]3C4=C(C=CC5=C4N2C2=CC=C(C=C2N5C2=CC=CC=C2)C(C)(C)C)C2=[C-]4C5=C(C=C2)C(C)(C)C2=C5[N](=CC(=C2)C(C)(C)C)[Pd++]34[S-]C1=O)C(C)(C)C
C68H65BN4OPdS
null
null
null
null
null
null