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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/C13H14FNO6/c14-7-13(12(18)19)6-11(15-21-13)8-3-9(17)5-10(4-8)20-2-1-16/h3-5,16-17H,1-2,6-7H2,(H,18,19)
BWANQSRHKDGVPB-UHFFFAOYSA-N
OCCOC1=CC(O)=CC(=C1)C1=NOC(CF)(C1)C(O)=O
C13H14FNO6
null
null
5-(fluoromethyl)-3-[3-hydroxy-5-(2-hydroxyethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
null
null
null
InChI=1S/C15H11ClN6O/c1-9-3-4-18-13(12-11(5-17)22(2)8-21-12)14(9)23-15-19-6-10(16)7-20-15/h3-4,6-8H,1-2H3
BWAYULFCHFZHCW-UHFFFAOYSA-N
CN1C=NC(=C1C#N)C1=C(OC2=NC=C(Cl)C=N2)C(C)=CC=N1
C15H11ClN6O
null
null
4-{3-[(5-chloropyrimidin-2-yl)oxy]-4-methylpyridin-2-yl}-1-methyl-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C25H28ClN7O3.ClH/c1-35-21-7-6-15-10-18(21)30-24-16(26)13-28-25(32-24)31-19-11-17(29-23(34)14-27-15)20(12-22(19)36-2)33-8-4-3-5-9-33;/h6-7,10-13,27H,3-5,8-9,14H2,1-2H3,(H,29,34)(H2,28,30,31,32);1H
BWAZJNRPNGAUAF-UHFFFAOYSA-N
Cl.COC1=C2NC3=C(Cl)C=N\C(N3)=N\C3=C(OC)C=C(N4CCCCC4)C(NC(=O)CNC(C=C1)=C2)=C3
C25H29Cl2N7O3
null
null
(2E)-6-chloro-10,21-dimethoxy-19-(piperidin-1-yl)-2,4,8,14,17,24-hexaazatetracyclo[16.3.1.1³,⁷.1⁹,¹³]tetracosa-1(21),2,4,6,9,11,13(23),18(22),19-nonaen-16-one hydrochloride
null
null
null
InChI=1S/C49H29N3O/c1-3-18-32-30(14-1)16-11-25-38(32)47-50-48(39-26-12-17-31-15-2-4-19-33(31)39)52-49(51-47)46-37-23-8-6-21-35(37)34-20-5-7-22-36(34)45(46)41-27-13-29-43-44(41)40-24-9-10-28-42(40)53-43/h1-29H
BWBCCGASTATMHL-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C49H29N3O
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
null
2,4-bis(naphthalen-1-yl)-6-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenanthren-9-yl)-1,3,5-triazine
null
null
null
InChI=1S/C20H19FN4O2/c1-2-7-22-10-11-3-5-12(6-4-11)18-17-16-14(19(26)24-25-20(17)27)8-13(21)9-15(16)23-18/h3-6,8-9,22-23H,2,7,10H2,1H3,(H,24,26)(H,25,27)
BWBCZUIOZISGAA-UHFFFAOYSA-N
CCCNCC1=CC=C(C=C1)C2=C3C4=C(C=C(C=C4N2)F)C(=O)NNC3=O
C20H19FN4O2
CCCNCC1=CC=C(C=C1)C2=C3C4=C(C=C(C=C4N2)F)C(=O)NNC3=O
6-fluoro-2-[4-(propylaminomethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione
6-fluoro-2-{4-[(propylamino)methyl]phenyl}-3,10,11-triazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraene-9,12-dione
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C26H20BrClFNOS/c1-14-16-2-3-18(10-16)26(31)25(14)24(32)12-20(15-4-7-19(28)8-5-15)21(13-30)17-6-9-23(29)22(27)11-17/h2-9,11,16,18,20-21H,10,12H2,1H3
BWBNSLIIUHDJKJ-UHFFFAOYSA-N
CC1=C(C(=S)CC(C(C#N)C2=CC(Br)=C(F)C=C2)C2=CC=C(Cl)C=C2)C(=O)C2CC1C=C2
C26H20BrClFNOS
null
null
2-(3-bromo-4-fluorophenyl)-3-(4-chlorophenyl)-5-{2-methyl-4-oxobicyclo[3.2.1]octa-2,6-dien-3-yl}-5-sulfanylidenepentanenitrile
null
null
null
InChI=1S/C48H79N11O22S/c1-19(2)16-25(49)39(71)58-37(24(8)61)47(79)57-35(20(3)4)45(77)56-30(18-34(68)69)44(76)53-26(10-12-31(62)63)40(72)50-21(5)38(70)52-28(14-15-82-9)42(74)59-36(23(7)60)46(78)54-27(11-13-32(64)65)41(73)55-29(17-33(66)67)43(75)51-22(6)48(80)81/h19-30,35-37,60-61H,10-18,49H2,1-9H3,(H,50,72)(H,51,75)(H,5...
BWBPBLBMQXQELV-YMJFJFMKSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(O)=O
C48H79N11O22S
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-carboxypropanamido]-4-carboxybutanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}...
null
null
null
InChI=1S/C20H14Cl2N4O2/c21-14-4-2-5-15(22)17(14)20(28)25-16-6-1-3-13-18(16)24-9-12(10-27)19(13)26-8-7-23-11-26/h1-9,11,27H,10H2,(H,25,28)
BWBQAHCMPKQLPU-UHFFFAOYSA-N
OCC1=C(N2C=CN=C2)C2=C(N=C1)C(NC(=O)C1=C(Cl)C=CC=C1Cl)=CC=C2
C20H14Cl2N4O2
C1=CC2=C(C(=CN=C2C(=C1)NC(=O)C3=C(C=CC=C3Cl)Cl)CO)N4C=CN=C4
2,6-dichloro-N-[3-(hydroxymethyl)-4-imidazol-1-ylquinolin-8-yl]benzamide
2,6-dichloro-N-[3-(hydroxymethyl)-4-(1H-imidazol-1-yl)quinolin-8-yl]benzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0002311","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000027...
{"ep":2,"jp":1,"us":1,"wo":1}
null
InChI=1S/C29H35F3N4O5/c1-5-23-21(18-6-8-20(9-7-18)41-17(2)3)14-22-26(40-16-29(30,31)32)25(35(4)27(22)34-23)28(39)33-19-10-12-36(13-11-19)24(38)15-37/h6-9,14,17,19,37H,5,10-13,15-16H2,1-4H3,(H,33,39)
BWBRAXUEYWLRRY-UHFFFAOYSA-N
CCC1=C(C=C2C(=N1)N(C)C(C(=O)NC1CCN(CC1)C(=O)CO)=C2OCC(F)(F)F)C1=CC=C(OC(C)C)C=C1
C29H35F3N4O5
CCC1=C(C=C2C(=C(N(C2=N1)C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C4=CC=C(C=C4)OC(C)C
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-5-(4-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridine-2-carboxamide
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-5-[4-(propan-2-yloxy)phenyl]-3-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
null
{"ep":1,"jp":1,"us":2}
null
InChI=1S/C13H18N4O4S/c1-5-16(6-2)13(18)17-8-14-12(15-17)22(19,20)11-9(3)7-21-10(11)4/h7-8H,5-6H2,1-4H3
BWBRLFHXCRKNOU-UHFFFAOYSA-N
CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)C1=C(C)OC=C1C
C13H18N4O4S
null
null
3-[(2,4-dimethylfuran-3-yl)sulfonyl]-N,N-diethyl-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C23H16BrF3N4O5S/c1-37(35)22-20(28-19-10-7-15(24)13-29(19)22)30(12-14-5-3-2-4-6-14)21(32)17-9-8-16(31(33)34)11-18(17)36-23(25,26)27/h2-11,13H,12H2,1H3
BWBSGDKWZSRRKT-UHFFFAOYSA-N
C[S](=O)C1=C(N=C2C=CC(Br)=CN12)N(CC1=CC=CC=C1)C(=O)C1=C(OC(F)(F)F)C=C(C=C1)[N](=O)=O
C23H16BrF3N4O5S
null
null
N-benzyl-N-{6-bromo-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-4-nitro-2-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C48H31NO2/c1-3-12-32(13-4-1)33-22-25-36(26-23-33)49(37-27-29-46-42(31-37)39-16-7-9-19-44(39)50-46)43-28-24-35(30-41(43)34-14-5-2-6-15-34)38-18-11-21-47-48(38)40-17-8-10-20-45(40)51-47/h1-31H
BWBSKLRPTVIZFF-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C=C(C=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1)C1=CC=CC=C1
C48H31NO2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-[1,1'-biphenyl]-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C17H22N2O5/c1-11-6-12(8-14(7-11)21-2)15-9-17(22-3,24-19-15)16(20)18-13-4-5-23-10-13/h6-8,13H,4-5,9-10H2,1-3H3,(H,18,20)
BWBUJWAMEODORQ-UHFFFAOYSA-N
COC1=CC(C)=CC(=C1)C1=NOC(C1)(OC)C(=O)NC1CCOC1
C17H22N2O5
null
null
5-methoxy-3-(3-methoxy-5-methylphenyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C28H18F3N11O2/c1-15-5-4-7-19-23(15)37-41(17-9-10-22-20(11-17)25(32)38-44-22)24(19)27(43)36-16-12-33-26(34-13-16)18-6-2-3-8-21(18)42-39-35-14-40(42)28(29,30)31/h2-14H,1H3,(H2-,32,36,38,39,43)/p+1
BWBUNLDOWYCTOF-UHFFFAOYSA-O
CC1=CC=CC2=C(N(N=C12)C1=CC=C2ON=C(N)C2=C1)C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[N+]1=NN=CN1C(F)(F)F
C28H19F3N11O2
null
null
2-(2-{5-[2-(3-amino-1,2-benzoxazol-5-yl)-7-methyl-2H-indazole-3-amido]pyrimidin-2-yl}phenyl)-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium
null
null
null
InChI=1S/C47H28BrN5/c48-34-22-23-44-41(27-34)51-47-52(44)42-20-9-7-18-35(42)37-25-33(26-38-36-19-8-10-21-43(36)53(47)45(37)38)31-16-11-17-32(24-31)46-49-39(29-12-3-1-4-13-29)28-40(50-46)30-14-5-2-6-15-30/h1-28H
BWBVJVAMHZFAFB-UHFFFAOYSA-N
BrC1=CC=C2N3C(=NC2=C1)N1C2=CC=CC=C2C2=CC(=CC(=C12)C1=CC=CC=C31)C1=CC(=CC=C1)C1=NC(=CC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C47H28BrN5
null
null
6-bromo-19-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3,10-triazaheptacyclo[15.10.1.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0²¹,²⁸.0²²,²⁷]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene
null
null
null
InChI=1S/C20H24ClNO2.C2HF3O2/c21-18-6-8-19(9-7-18)24-15-20(23)17-10-12-22(13-11-17)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-9,17,20,23H,10-15H2;(H,6,7)
BWCCFCCWSWRISZ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(COC1=CC=C(Cl)C=C1)C1CCN(CC2=CC=CC=C2)CC1
C22H25ClF3NO4
C1CN(CCC1C(COC2=CC=C(C=C2)Cl)O)CC3=CC=CC=C3.C(=O)(C(F)(F)F)O
1-(1-benzylpiperidin-4-yl)-2-(4-chlorophenoxy)ethanol;2,2,2-trifluoroacetic acid
1-(1-benzylpiperidin-4-yl)-2-(4-chlorophenoxy)ethan-1-ol; trifluoroacetic acid
{"alternativeparents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003000","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:000102...
null
null
InChI=1S/C14H14O2/c15-12-6-3-7-13(16)14(12)8-10-4-1-2-5-11(10)9-14/h1-2,4-5H,3,6-9H2
BWCFEDOKAYFIOD-UHFFFAOYSA-N
O=C1CCCC(=O)C11CC2=CC=CC=C2C1
C14H14O2
O=C1CCCC(=O)C11CC2=CC=CC=C2C1
null
1',3'-dihydrospiro[cyclohexane-1,2'-indene]-2,6-dione
null
null
null
InChI=1S/C16H14F3N9O3S2/c1-3-33(30,31)10-4-9(27-7-22-14(20)25-27)5-21-13(10)28-8(2)12-24-23-11(32-16(17,18)19)6-26(12)15(28)29/h4-7H,3H2,1-2H3,(H2,20,25)
BWCHFIMSBYUCOG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(N)=N1)N1C(C)=C2N=NC(SC(F)(F)F)=CN2C1=O
C16H14F3N9O3S2
null
null
7-[5-(3-amino-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-8-methyl-3-[(trifluoromethyl)sulfanyl]-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C17H23N5O5.ClH/c1-27-15(25)12(9-10-5-3-2-4-6-10)21-17(26)22-13(14(23)24)11-7-8-19-16(18)20-11;/h2-6,11-13H,7-9H2,1H3,(H,23,24)(H3,18,19,20)(H2,21,22,26);1H/t11-,12-,13-;/m0./s1
BWCJIRFQIJPQRC-QKWXXBCPSA-N
Cl.[H][C@]1(CCN=C(N)N1)[C@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)C(O)=O
C17H24ClN5O5
Cl.[H]C1(CCN=C(N)N1)C(NC(=O)NC(CC1=CC=CC=C1)C(=O)OC)C(O)=O
null
(2S)-2-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)acetic acid hydrochloride
null
null
null
InChI=1S/C19H27NO4/c1-4-5-6-14-8-15(7-13(2)3)10-16(9-14)17-11-19(12-21,18(22)23)24-20-17/h8-10,13,21H,4-7,11-12H2,1-3H3,(H,22,23)
BWCKQNLYHRTXDC-UHFFFAOYSA-N
CCCCC1=CC(=CC(CC(C)C)=C1)C1=NOC(CO)(C1)C(O)=O
C19H27NO4
null
null
3-[3-butyl-5-(2-methylpropyl)phenyl]-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
null
null
null
InChI=1S/C27H20ClN3O3S/c1-2-33-26(32)25(21-6-4-3-5-7-21)35-27-30-23(28)16-24(31-27)34-22-14-12-20(13-15-22)19-10-8-18(17-29)9-11-19/h3-16,25H,2H2,1H3
BWCOEAFWZOJRJG-UHFFFAOYSA-N
CCOC(=O)C(C1=CC=CC=C1)SC2=NC(=CC(=N2)Cl)OC3=CC=C(C=C3)C4=CC=C(C=C4)C#N
C27H20ClN3O3S
CCOC(=O)C(C1=CC=CC=C1)SC2=NC(=CC(=N2)Cl)OC3=CC=C(C=C3)C4=CC=C(C=C4)C#N
ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)phenoxy]pyrimidin-2-yl]sulfanyl-2-phenylacetate
ethyl 2-[(4-{[1,1'-biphenyl]-4'-yloxy}-6-chloropyrimidin-2-yl)sulfanyl]-2-phenylacetate
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0003863","CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C20H13N5O3/c26-14(10-11-4-6-21-7-5-11)23-13-3-1-2-12-15(13)19(27)16-17(12)24-25-18(16)20-22-8-9-28-20/h1-9H,10H2,(H,23,26)(H,24,25)
BWCOWVDOVLUDBY-UHFFFAOYSA-N
O=C(CC1=CC=NC=C1)NC1=C2C(=O)C3=C(NN=C3C2=CC=C1)C1=NC=CO1
C20H13N5O3
O=C(CC1=CC=NC=C1)NC1=C2C(=O)C3=C(NN=C3C2=CC=C1)C1=NC=CO1
null
N-[3-(1,3-oxazol-2-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-2-(pyridin-4-yl)acetamide
null
null
null
InChI=1S/C24H20F4N4OS/c1-32(14-15-8-18(25)11-19(26)9-15)31-22(24(27,28)17-4-3-7-29-12-17)23-30-13-20(34-23)6-5-16-10-21(16)33-2/h3-4,7-9,11-13,16,21H,10,14H2,1-2H3
BWCQJJQYJYNKOE-UHFFFAOYSA-N
COC1CC1C#CC1=CN=C(S1)C(=NN(C)CC1=CC(F)=CC(F)=C1)C(F)(F)C1=CN=CC=C1
C24H20F4N4OS
null
null
3-(2-{2-[(3,5-difluorophenyl)methyl]-2-methylhydrazin-1-ylidene}-1,1-difluoro-2-{5-[2-(2-methoxycyclopropyl)ethynyl]-1,3-thiazol-2-yl}ethyl)pyridine
null
null
null
InChI=1S/C31H29F4N5O3/c1-3-20-18-22(29(36-43-24-8-5-4-6-9-24)21-12-15-23(16-13-21)31(33,34)35)14-17-28(20)42-19-25-26(32)10-7-11-27(25)40-30(41)39(2)37-38-40/h7-8,10-18H,3-6,9,19H2,1-2H3
BWCXXUNUQUOZMH-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)C(=NOC1=CCCCC1)C1=CC=C(C=C1)C(F)(F)F
C31H29F4N5O3
null
null
1-{2-[(4-{[(cyclohex-1-en-1-yloxy)imino][4-(trifluoromethyl)phenyl]methyl}-2-ethylphenoxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H28N4O4/c1-12(2)16(24)22(18-20-14(5)10-26-18)8-7-9-23(17(25)13(3)4)19-21-15(6)11-27-19/h10-13H,7-9H2,1-6H3
BWDFPOPXYXOWEM-UHFFFAOYSA-N
CC1=COC(=N1)N(CCCN(C2=NC(=CO2)C)C(=O)C(C)C)C(=O)C(C)C
C19H28N4O4
CC1=COC(=N1)N(CCCN(C2=NC(=CO2)C)C(=O)C(C)C)C(=O)C(C)C
2-methyl-N-(4-methyl-1,3-oxazol-2-yl)-N-[3-[(4-methyl-1,3-oxazol-2-yl)-(2-methylpropanoyl)amino]propyl]propanamide
2-methyl-N-(4-methyl-1,3-oxazol-2-yl)-N-{3-[2-methyl-N-(4-methyl-1,3-oxazol-2-yl)propanamido]propyl}propanamide
{"alternativeParents":["CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002638","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"gb":2}
null
InChI=1S/C9H13ClN4O/c1-2-3-4-12-8-6(5-15)7(10)13-9(11)14-8/h5H,2-4H2,1H3,(H3,11,12,13,14)
BWDGBJODIOKMRF-UHFFFAOYSA-N
CCCCNC1=C(C(=NC(=N1)N)Cl)C=O
C9H13ClN4O
CCCCNC1=C(C(=NC(=N1)N)Cl)C=O
2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde
2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde
null
{"us":1}
null
InChI=1S/C31H31ClN8O5/c1-34-31(43)45-18-25-23-8-10-39(26-6-4-20(16-24(26)32)37(2)27(41)17-38-11-13-44-14-12-38)30(42)28(23)40(36-25)21-3-5-22-19(15-21)7-9-35-29(22)33/h3-10,15-16H,11-14,17-18H2,1-2H3,(H2,33,35)(H,34,43)
BWDHHFHMXFCXJG-UHFFFAOYSA-N
CNC(=O)OCC1=NN(C2=C1C=CN(C2=O)C1=C(Cl)C=C(C=C1)N(C)C(=O)CN1CCOCC1)C1=CC2=C(C=C1)C(N)=NC=C2
C31H31ClN8O5
null
null
[1-(1-aminoisoquinolin-6-yl)-6-{2-chloro-4-[N-methyl-2-(morpholin-4-yl)acetamido]phenyl}-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4-
BWDHKWDASNPZLC-XQRVVYSFSA-N
CO\N=C/C(C)C
C5H11NO
CON=CC(C)C
(Z)-N-methoxy-2-methylpropan-1-imine
(Z)-methoxy(2-methylpropylidene)amine
{"alternativeParents":["CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001010","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000411","substituents":["Oxime ether","Organic oxygen compound","Hydrocarbon derivative","Orga...
null
null
InChI=1S/C18H14FN5O3/c1-9-16(26-8-22-9)18(25)24-5-4-11-14(21-7-20-11)15(24)17-23-12-6-10(19)2-3-13(12)27-17/h2-3,6-8,15H,4-5H2,1H3,(H,20,21)/t15-/m0/s1
BWDISGQCJASDBG-HNNXBMFYSA-N
CC1=C(OC=N1)C(=O)N1CCC2=C(N=CN2)[C@H]1C1=NC2=CC(F)=CC=C2O1
C18H14FN5O3
null
null
5-fluoro-2-[(4S)-5-(4-methyl-1,3-oxazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1,3-benzoxazole
null
null
null
InChI=1S/C22H24FN5Si/c1-29(2,3)13-10-19-6-9-21(25-14-19)22(16-28-12-11-24-17-28)27-26-15-18-4-7-20(23)8-5-18/h4-9,11-12,14,17,26H,15-16H2,1-3H3
BWDNGHIYJYZXSE-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC=C(N=C1)C(CN1C=CN=C1)=NNCC1=CC=C(F)C=C1
C22H24FN5Si
null
null
2-(1-{2-[(4-fluorophenyl)methyl]hydrazin-1-ylidene}-2-(1H-imidazol-1-yl)ethyl)-5-[2-(trimethylsilyl)ethynyl]pyridine
null
null
null
InChI=1S/C33H53N11O9/c1-18(2)15-23(30(50)43-22(32(52)53)9-6-14-39-33(37)38)44-29(49)21(11-13-26(36)46)42-31(51)24(16-19-7-4-3-5-8-19)41-27(47)17-40-28(48)20(34)10-12-25(35)45/h3-5,7-8,18,20-24H,6,9-17,34H2,1-2H3,(H2,35,45)(H2,36,46)(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,52,53)(H4,37,38,39)/t20-,21-,22-,23-,24-...
BWDQVDCFYZCUCC-LSBAASHUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C33H53N11O9
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-carbamoylbutanamido]acetamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C23H23F3N2O5/c1-11(2)32-22(30)33-19-18(21(29)28(5)27-20(19)23(24,25)26)17-15(31-6)10-9-14-12(3)7-8-13(4)16(14)17/h7-11H,1-6H3
BWDRNWYDDZUIIT-UHFFFAOYSA-N
COC1=C(C2=C(C=C1)C(C)=CC=C2C)C1=C(OC(=O)OC(C)C)C(=NN(C)C1=O)C(F)(F)F
C23H23F3N2O5
null
null
5-(2-methoxy-5,8-dimethylnaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C17H20ClNO.C16H18N2O4S/c1-19(2)10-11-20-17-9-8-16(18)13-15(17)12-14-6-4-3-5-7-14;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-9,13H,10-12H2,1-2H3;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1
BWDVWHWSSWAULN-CBDIPHIASA-N
CN(C)CCOC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
C33H38ClN3O5S
null
null
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; [2-(2-benzyl-4-chlorophenoxy)ethyl]dimethylamine
null
null
null
InChI=1S/C21H20BrN5O4S/c1-4-32-19-18(23-20(29-3)31-19)13-8-10-14(11-9-13)30-12-15-16(22)6-5-7-17(15)27-21(28)26(2)24-25-27/h5-11H,4,12H2,1-3H3
BWDZKOBXFBMDBD-UHFFFAOYSA-N
CCSC1=C(N=C(OC)O1)C1=CC=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C21H20BrN5O4S
null
null
1-[3-bromo-2-({4-[5-(ethylsulfanyl)-2-methoxy-1,3-oxazol-4-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H27F4N5O2Si/c1-30-21(24)19(20(29-30)23(25,26)27)22(33)31(15-7-8-15)12-14-6-9-18(35(3,4)5)17(10-14)32-13-16(34-2)11-28-32/h6,9-11,13,15H,7-8,12H2,1-5H3
BWEACGRDTOCYQX-UHFFFAOYSA-N
COC1=CN(N=C1)C1=C(C=CC(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)(F)F)=C1)[Si](C)(C)C
C23H27F4N5O2Si
null
null
N-cyclopropyl-5-fluoro-N-{[3-(4-methoxy-1H-pyrazol-1-yl)-4-(trimethylsilyl)phenyl]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H19ClF4N4O5/c1-4-34-21-20(15(24)11-36-21)13-8-12(2)19(9-16(13)25)35-10-14-17(32-22(33)31(3)29-30-32)6-5-7-18(14)37-23(26,27)28/h5-9,11H,4,10H2,1-3H3
BWEBKTLUDAZAAD-UHFFFAOYSA-N
CCOC1=C(C(Cl)=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C23H19ClF4N4O5
null
null
1-(2-{[4-(4-chloro-2-ethoxyfuran-3-yl)-5-fluoro-2-methylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H29N7O4/c1-5-29(2)14-22(32)30(3)21-10-9-17(13-26-21)27-24(34)20-12-18(15-35-4)28-31(20)19-8-6-7-16(11-19)23(25)33/h6-13H,5,14-15H2,1-4H3,(H2,25,33)(H,27,34)
BWEBMIUUNRPVQM-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=NC=C(NC(=O)C2=CC(COC)=NN2C2=CC(=CC=C2)C(N)=O)C=C1
C24H29N7O4
null
null
1-(3-carbamoylphenyl)-N-(6-{2-[ethyl(methyl)amino]-N-methylacetamido}pyridin-3-yl)-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C38H64N12O13/c1-17(2)28(48-34(58)24(13-27(53)54)46-36(60)29(18(3)4)49-37(61)30(21(7)51)50-31(55)19(5)40)35(59)45-23(10-8-9-11-39)33(57)42-15-26(52)44-20(6)32(56)47-25(38(62)63)12-22-14-41-16-43-22/h14,16-21,23-25,28-30,51H,8-13,15,39-40H2,1-7H3,(H,41,43)(H,42,57)(H,44,52)(H,45,59)(H,46,60)(H,47,56)(H,48,58)(H,...
BWECNGISMJZPQF-IEFCXURVSA-N
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C38H64N12O13
null
null
(3S)-3-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-methylbutanamido]propanoic acid
null
null
null
InChI=1S/C21H22FN5O3S/c1-4-15-7-6-10-19(27-21(28)26(2)24-25-27)18(15)14-30-23-20(31-3)16-8-5-9-17(13-16)29-12-11-22/h4-10,13H,1,11-12,14H2,2-3H3
BWEDIQVFPFRJFY-UHFFFAOYSA-N
CSC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1=CC(OCCF)=CC=C1
C21H22FN5O3S
null
null
1-(3-ethenyl-2-{[({[3-(2-fluoroethoxy)phenyl](methylsulfanyl)methylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H15BrN4/c1-2-5-11(9-17-19-16)14-12(15)8-10-6-3-4-7-13(10)18-14/h3-4,6-8,11H,2,5,9H2,1H3
BWEFWORRKNPTRX-UHFFFAOYSA-N
CCCC(CN=[N+]=[N-])C1=NC2=C(C=CC=C2)C=C1Br
C14H15BrN4
null
null
2-(1-azidopentan-2-yl)-3-bromoquinoline
null
null
null
InChI=1S/C15H7ClF4N4O2/c16-12-4-3-11(25-14-22-5-8(17)6-23-14)13(24-12)10-2-1-9(7-21-10)26-15(18,19)20/h1-7H
BWEIALOWRGKHOL-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=C(Cl)C=C2)C2=CC=C(OC(F)(F)F)C=N2)N=C1
C15H7ClF4N4O2
null
null
6-chloro-3-[(5-fluoropyrimidin-2-yl)oxy]-5'-(trifluoromethoxy)-2,2'-bipyridine
null
null
null
InChI=1S/C18H15Cl3N2O3/c1-8-15(18(21)23(2)22-8)9-5-13(24)16(14(25)6-9)17(26)10-3-11(19)7-12(20)4-10/h3-4,7,9,24H,5-6H2,1-2H3
BWEJANISVPOHCE-UHFFFAOYSA-N
CN1N=C(C)C(C2CC(O)=C(C(=O)C3=CC(Cl)=CC(Cl)=C3)C(=O)C2)=C1Cl
C18H15Cl3N2O3
null
null
5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(3,5-dichlorobenzoyl)-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C14H13BrN2O/c1-8-2-14-12(3-9(8)6-16)13(15)7-17(14)10-4-11(18)5-10/h2-3,7,10-11,18H,4-5H2,1H3/t10-,11-
BWEJLVGQNKYAOK-XYPYZODXSA-N
CC1=C(C=C2C(Br)=CN([C@H]3C[C@H](O)C3)C2=C1)C#N
C14H13BrN2O
null
null
3-bromo-6-methyl-1-[(1r,3r)-3-hydroxycyclobutyl]-1H-indole-5-carbonitrile
null
null
null
InChI=1S/C10H7NO2.C5H4O2S/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;6-5(7)4-2-1-3-8-4/h1-6H,(H,12,13);1-3H,(H,6,7)
BWEKCVSIDUAUGS-UHFFFAOYSA-N
OC(=O)C1=CC=CS1.OC(=O)C1=NC2=C(C=CC=C2)C=C1
C15H11NO4S
null
null
quinoline-2-carboxylic acid; thiophene-2-carboxylic acid
null
null
null
InChI=1S/C27H25Cl2N5O2/c1-32(25(36)17-33-12-2-3-13-33)22-9-4-18(5-10-22)14-24(35)26-30-27(29)31-34(26)23-11-7-19-15-21(28)8-6-20(19)16-23/h4-11,15-16H,2-3,12-14,17H2,1H3
BWELSCXAUXRVBQ-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC=C(CC(=O)C2=NC(Cl)=NN2C2=CC3=C(C=C2)C=C(Cl)C=C3)C=C1
C27H25Cl2N5O2
null
null
N-(4-{2-[3-chloro-1-(6-chloronaphthalen-2-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C24H21ClO3/c1-11-8-14(4-5-16(11)25)15-9-12(2)19(13(3)10-15)22-23(26)20-17-6-7-18(28-17)21(20)24(22)27/h4-10,17-18,20-21,26H,1-3H3
BWEMFCSHUBEJEZ-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(O)C2C3OC(C=C3)C2C1=O)C1=CC(C)=C(Cl)C=C1
C24H21ClO3
null
null
4-{4'-chloro-3,3',5-trimethyl-[1,1'-biphenyl]-4-yl}-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C35H47BrN2O4/c1-6-8-10-27(11-9-7-2)38(28-14-15-30(36)24(5)19-28)33(39)22-37-21-29(34(35(40)41)31(37)18-23(3)4)26-13-12-25-16-17-42-32(25)20-26/h12-17,19-20,23,27,29,31,34H,6-11,18,21-22H2,1-5H3,(H,40,41)/t29-,31+,34-/m1/s1
BWEPNVIDVPSYFC-YHDFVFTKSA-N
CCCCC(CCCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)C)C(O)=O)C1=CC=C2C=COC2=C1)C1=CC(C)=C(Br)C=C1
C35H47BrN2O4
CCCCC(CCCC)N(C(=O)CN1CC(C(C1CC(C)C)C(O)=O)C1=CC=C2C=COC2=C1)C1=CC(C)=C(Br)C=C1
null
(2S,3R,4S)-4-(1-benzofuran-6-yl)-1-{[(4-bromo-3-methylphenyl)(nonan-5-yl)carbamoyl]methyl}-2-(2-methylpropyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C18H17ClN4O3/c1-9(2)26-17(24)15-10(3)21-18-22-12-5-4-11(19)6-14(12)23(18)16(15)13-7-25-8-20-13/h4-9,16H,1-3H3,(H,21,22)
BWEQMKBIHPAQOL-UHFFFAOYSA-N
CC1=C(C(N2C3=C(C=CC(=C3)Cl)N=C2N1)C4=COC=N4)C(=O)OC(C)C
C18H17ClN4O3
CC1=C(C(N2C3=C(C=CC(=C3)Cl)N=C2N1)C4=COC=N4)C(=O)OC(C)C
propan-2-yl 7-chloro-2-methyl-4-(1,3-oxazol-4-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
propan-2-yl 4-chloro-11-methyl-13-(1,3-oxazol-4-yl)-1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,9,11-pentaene-12-carboxylate
null
null
null
InChI=1S/C10H11Br3O/c1-2-7-3-5-8(6-4-7)9(14)10(11,12)13/h3-6,9,14H,2H2,1H3
BWESTQJXYIJMBU-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(O)C(Br)(Br)Br
C10H11Br3O
null
null
2,2,2-tribromo-1-(4-ethylphenyl)ethan-1-ol
null
null
null
InChI=1S/C21H16FN3O5/c1-2-17(26)18(25(29)30)19(27)16-12-23-20(13-7-6-8-14(22)11-13)24(21(16)28)15-9-4-3-5-10-15/h3-12,26H,2H2,1H3
BWEUMXJICJFYMG-UHFFFAOYSA-N
CCC(O)=C(C(=O)C1=CN=C(N(C2=CC=CC=C2)C1=O)C1=CC(F)=CC=C1)[N](=O)=O
C21H16FN3O5
null
null
2-(3-fluorophenyl)-5-(3-hydroxy-2-nitropent-2-enoyl)-3-phenyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H15ClF4N2O4/c1-10(7-19(22,23)24)5-6-28-17-14-12(15(27)16(21)30-17)3-2-4-13(14)29-18-25-8-11(20)9-26-18/h2-5,8-9,16-17H,6-7H2,1H3
BWEVPVUEZSBCGO-UHFFFAOYSA-N
CC(CC(F)(F)F)=CCOC1OC(F)C(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C19H15ClF4N2O4
CC(CC(F)(F)F)=CCOC1OC(F)C(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
null
8-[(5-chloropyrimidin-2-yl)oxy]-3-fluoro-1-[(5,5,5-trifluoro-3-methylpent-2-en-1-yl)oxy]-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C69H116N16O20S/c1-37(2)28-47(60(95)73-36-55(89)78-52(69(104)105)31-40(7)8)76-53(87)34-75-62(97)51(33-57(92)93)84-64(99)45(22-23-56(90)91)80-63(98)44(21-15-17-26-71)79-66(101)49(30-39(5)6)77-54(88)35-74-61(96)48(29-38(3)4)82-67(102)50(32-42-18-12-11-13-19-42)83-65(100)46(24-27-106-10)81-68(103)58(41(9)86)85-59(...
BWEWDBQTANKZGF-KQPFOLJXSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C69H116N16O20S
null
null
(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]hexanamido]-4-carboxybutanamido]-3-carboxypropanamido]acetamido}-4-me...
null
null
null
InChI=1S/C24H28N4O7S/c1-13(26-35-2)4-9-19-25-12-18(23(31)20-21(29)14-5-6-15(10-14)22(20)30)24(32)28(19)17-8-7-16(11-17)27-36(3,33)34/h5-6,12,14-15,17,29H,4,7-11H2,1-3H3
BWEZHWUEJCGBDP-UHFFFAOYSA-N
CON=C(C)CCC1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCC(C1)=N[S](C)(=O)=O
C24H28N4O7S
null
null
N-[3-(5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-2-[3-(methoxyimino)butyl]-6-oxo-1,6-dihydropyrimidin-1-yl)cyclopentylidene]methanesulfonamide
null
null
null
InChI=1S/C30H33ClN3O6S.HI/c1-6-19-41-29(36)28(34(3,4)22-14-8-7-9-15-22)40-30(37)33(2)27(35)26(32-38-5)24-17-10-11-18-25(24)39-23-16-12-13-21(31)20-23;/h7-18,20,28H,6,19H2,1-5H3;1H/q+1;/p-1/b32-26+;
BWEZZKRFDWJHLB-PDOPWPJASA-M
[I-].CCCSC(=O)C(OC(=O)N(C)C(=O)C(=N\OC)\C1=C(OC2=CC(Cl)=CC=C2)C=CC=C1)[N+](C)(C)C1=CC=CC=C1
C30H33ClIN3O6S
null
null
N-[1-({[(2E)-2-[2-(3-chlorophenoxy)phenyl]-2-(methoxyimino)acetyl](methyl)carbamoyl}oxy)-2-oxo-2-(propylsulfanyl)ethyl]-N,N-dimethylanilinium iodide
null
null
null
InChI=1S/C18H15BrCl2FN5O2/c1-2-23-17(28)10-6-9(19)7-12(22)15(10)25-18(29)13-8-14(21)26-27(13)16-11(20)4-3-5-24-16/h3-7,13H,2,8H2,1H3,(H,23,28)(H,25,29)
BWFGWJNWGZYONU-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=O)C2CC(Cl)=NN2C2=C(Cl)C=CC=N2)C(F)=CC(Br)=C1
C18H15BrCl2FN5O2
null
null
N-[4-bromo-2-(ethylcarbamoyl)-6-fluorophenyl]-3-chloro-1-(3-chloropyridin-2-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C19H11BrF4N8O3S/c1-30-18(33)31(29-28-30)14-4-2-3-13(20)12(14)9-35-16-6-15(21)32(27-16)17-10(7-25)5-11(8-26-17)36(34)19(22,23)24/h2-6,8H,9H2,1H3
BWFHIIPHRROEJZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(F)=C2)C2=C(C=C(C=N2)[S](=O)C(F)(F)F)C#N)C(Br)=CC=C1
C19H11BrF4N8O3S
null
null
2-(3-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-fluoro-1H-pyrazol-1-yl)-5-trifluoromethanesulfinylpyridine-3-carbonitrile
null
null
null
InChI=1S/C20H23F3N8O3/c1-5-7-13-10-24-16(25-13)17(33-4)26-27-18(20(21,22)23)34-11-14-12(2)8-6-9-15(14)31-19(32)30(3)28-29-31/h6,8-10H,5,7,11H2,1-4H3,(H,24,25)
BWFHZPZAVJPVTH-UHFFFAOYSA-N
CCCC1=CN=C(N1)C(OC)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F
C20H23F3N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2,2-trifluoro-N-[methoxy(5-propyl-1H-imidazol-2-yl)methylidene]ethanehydrazonate
null
null
null
InChI=1S/C41H28N2Se/c1-3-11-31(12-4-1)41-42-39-28-35(22-25-40(39)44-41)33-14-9-17-38(27-33)43(36-15-5-2-6-16-36)37-23-20-30(21-24-37)34-19-18-29-10-7-8-13-32(29)26-34/h1-28H
BWFLVADCZBEPQI-UHFFFAOYSA-N
[Se]1C2=CC=C(C=C2N=C1C1=CC=CC=C1)C1=CC=CC(=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1
C41H28N2Se
null
null
N-[4-(naphthalen-2-yl)phenyl]-N-phenyl-3-(2-phenyl-1,3-benzoselenazol-5-yl)aniline
null
null
null
InChI=1S/C12H24O3S/c1-4-5-6-7-8-9-12(10-11(12)2)15-16(3,13)14/h11H,4-10H2,1-3H3
BWFMKYMOECNFRJ-UHFFFAOYSA-N
CCCCCCCC1(CC1C)O[S](C)(=O)=O
C12H24O3S
null
null
1-heptyl-2-methylcyclopropyl methanesulfonate
null
null
null
InChI=1S/C20H18BrFN6O3S/c1-4-11-5-6-14(22)18(28-20(29)27(2)25-26-28)13(11)9-31-19-24-15(10-32-19)17-16(30-3)7-12(21)8-23-17/h5-8,10H,4,9H2,1-3H3
BWFMRTASLMWELV-UHFFFAOYSA-N
CCC1=CC=C(F)C(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(OC)C=C(Br)C=N1
C20H18BrFN6O3S
null
null
1-[2-({[4-(5-bromo-3-methoxypyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-ethyl-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13ClF5N3O3/c1-7(17(21,22)23)24-16(29)14(27)8-3-12(26(2)6-8)15(28)25-9-4-10(18)13(20)11(19)5-9/h3-7H,1-2H3,(H,24,29)(H,25,28)/t7-/m1/s1
BWFNDVVDQVDKON-SSDOTTSWSA-N
C[C@H](C(F)(F)F)NC(=O)C(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C(=C2)Cl)F)F)C
C17H13ClF5N3O3
CC(C(F)(F)F)NC(=O)C(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C(=C2)Cl)F)F)C
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-({[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}carbonyl)-1H-pyrrole-2-carboxamide
null
{"jp":1,"cn":1,"us":1}
null
InChI=1S/C24H27F3N2O4/c1-7-14-8-9-16-15(12-14)10-13(2)11-17(16)18-19(32-22(31)33-23(3,4)5)20(24(25,26)27)28-29(6)21(18)30/h8-9,11-13H,7,10H2,1-6H3
BWFOLAXYXMAMFY-UHFFFAOYSA-N
CCC1=CC=C2C(CC(C)C=C2C2=C(OC(=O)OC(C)(C)C)C(=NN(C)C2=O)C(F)(F)F)=C1
C24H27F3N2O4
null
null
tert-butyl 5-(6-ethyl-3-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C21H19BrN2O3/c1-6-16-18(15-9-14(22)8-7-13(15)10-21(16,3)4)19-17(27-12(2)25)11-23-24(5)20(19)26/h1,7-9,11H,10H2,2-5H3
BWFSNDBHPUFDSS-UHFFFAOYSA-N
CN1N=CC(OC(C)=O)=C(C1=O)C1=C(C#C)C(C)(C)CC2=CC=C(Br)C=C12
C21H19BrN2O3
null
null
5-(7-bromo-2-ethynyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C18H28N4Si/c1-6-15(13-9-8-10-14(11-13)23(3,4)5)22-18-17(19)16(7-2)20-12-21-18/h8-12,15H,6-7,19H2,1-5H3,(H,20,21,22)
BWFUJKSPYNIDPY-UHFFFAOYSA-N
CCC(NC1=NC=NC(CC)=C1N)C1=CC(=CC=C1)[Si](C)(C)C
C18H28N4Si
null
null
6-ethyl-N4-{1-[3-(trimethylsilyl)phenyl]propyl}pyrimidine-4,5-diamine
null
null
null
InChI=1S/C25H34O16S/c1-10(26)33-8-18-19(36-12(3)28)21(38-14(5)30)23(40-16(7)32)25(41-18)42-24-22(39-15(6)31)20(37-13(4)29)17(9-34-24)35-11(2)27/h17-25H,8-9H2,1-7H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+/m1/s1
BWFVNHABUZLLJQ-KVQMNJTDSA-N
CC(=O)OC[C@H]1O[C@@H](S[C@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C25H34O16S
null
null
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C21H24N6O2S/c1-13-20(30-15(3)24-13)18-9-11-23-21(27-18)26-17-7-4-6-16(12-17)25-19(29)8-5-10-22-14(2)28/h4,6-7,9,11-12H,5,8,10H2,1-3H3,(H,22,28)(H,25,29)(H,23,26,27)
BWFVUYZGNMPICA-UHFFFAOYSA-N
CC(=O)NCCCC(=O)NC1=CC=CC(NC2=NC=CC(=N2)C2=C(C)N=C(C)S2)=C1
C21H24N6O2S
CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC(=CC=C3)NC(=O)CCCNC(=O)C
4-acetamido-N-[3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]butanamide
N-(3-{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenyl)-4-acetamidobutanamide
null
null
null
InChI=1S/C25H38N2O3S/c1-22-8-5-19(31-14-13-28)15-17(22)3-4-21-20(22)6-9-23(2)24(29,10-11-25(21,23)30)18-7-12-26-27-16-18/h7,12,16-17,19-21,28-30H,3-6,8-11,13-15H2,1-2H3/t17-,19+,20+,21-,22+,23-,24+,25+/m1/s1
BWFWXHPRKFJNMK-DCTLDXQPSA-N
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@](O)(CC[C@]34O)C3=CN=NC=C3)[C@@]1(C)CC[C@@H](C2)SCCO
C25H38N2O3S
null
null
(1S,3aS,3bR,5aR,7S,9aS,9bS,11aS)-7-[(2-hydroxyethyl)sulfanyl]-9a,11a-dimethyl-1-(pyridazin-4-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,3a-diol
null
null
null
InChI=1S/C48H73N15O15S/c1-25(2)18-32(44(74)58-30(12-14-39(68)69)42(72)61-33(20-27-23-53-24-55-27)45(75)63-35(47(77)78)19-26-8-5-4-6-9-26)60-41(71)29(11-13-38(66)67)57-43(73)31(15-17-79-3)59-46(76)34(21-36(50)64)62-40(70)28(56-37(65)22-49)10-7-16-54-48(51)52/h4-6,8-9,23-25,28-35H,7,10-22,49H2,1-3H3,(H2,50,64)(H,53,55)(H...
BWFXLQDLDZQRER-DZCXQCEKSA-N
CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C48H73N15O15S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H19Cl2FO3/c22-18-8-5-14(10-20(18)24)17-3-1-2-15(17)12-27-16-7-4-13(19(23)11-16)6-9-21(25)26/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,25,26)
BWFYHDJCMSJLAY-UHFFFAOYSA-N
C1CC(=C(C1)C2=CC(=C(C=C2)Cl)F)COC3=CC(=C(C=C3)CCC(=O)O)Cl
C21H19Cl2FO3
C1CC(=C(C1)C2=CC(=C(C=C2)Cl)F)COC3=CC(=C(C=C3)CCC(=O)O)Cl
3-[2-chloro-4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
3-(2-chloro-4-{[2-(4-chloro-3-fluorophenyl)cyclopent-1-en-1-yl]methoxy}phenyl)propanoic acid
null
null
null
InChI=1S/C15H13N3O/c16-11-4-3-9-7-15(8-10(9)6-11)12-2-1-5-17-13(12)18-14(15)19/h1-6H,7-8,16H2,(H,17,18,19)/t15-/m0/s1
BWGAKJLOJFNCFI-HNNXBMFYSA-N
NC1=CC=C2C[C@@]3(CC2=C1)C(=O)NC1=NC=CC=C31
C15H13N3O
NC1=CC=C2CC3(CC2=C1)C(=O)NC1=NC=CC=C31
(2S)-5-aminospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one
(2S)-5-amino-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-2'-one
null
{"jp":4,"wo":1,"ep":3,"ca":4,"us":12}
null
InChI=1S/C23H18F6N6O3/c1-12-9-15(13(2)30-10-12)14-7-8-19(31-20(14)38-23(27,28)29)37-11-16-17(22(24,25)26)5-4-6-18(16)35-21(36)34(3)32-33-35/h4-10H,11H2,1-3H3
BWGHGXZMMVSKCU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C(OC(F)(F)F)=N2)C2=C(C)N=CC(C)=C2)C(=CC=C1)C(F)(F)F
C23H18F6N6O3
null
null
1-[2-({[2',5'-dimethyl-2-(trifluoromethoxy)-[3,3'-bipyridin]-6-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H22N6O3S/c1-14-11-19-21-13-22-26(19)23-20(14)15-5-7-25(8-6-15)30(27,28)16-3-4-18-17(12-16)24(2)9-10-29-18/h3-5,11-13H,6-10H2,1-2H3
BWGLHNIJNXPKSF-UHFFFAOYSA-N
CC1=CC2=NC=NN2N=C1C3=CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCN5C
C20H22N6O3S
CC1=CC2=NC=NN2N=C1C3=CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCN5C
4-methyl-6-[[4-(7-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
4-methyl-6-[(4-{7-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl}-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine
null
null
null
InChI=1S/C34H46F3N3O7/c1-22-18-40(23(2)21-41)32(43)28-17-27(38-31(42)14-15-34(35,36)37)12-13-29(28)47-24(3)7-5-6-16-46-30(22)20-39(4)19-25-8-10-26(11-9-25)33(44)45/h8-13,17,22-24,30,41H,5-7,14-16,18-21H2,1-4H3,(H,38,42)(H,44,45)/t22-,23-,24-,30+/m0/s1
BWGPMCSCQKRFNA-ZUHGBKBGSA-N
C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2=CC=C(C=C2)C(O)=O)OCCCC[C@H](C)OC2=CC=C(NC(=O)CCC(F)(F)F)C=C2C1=O
C34H46F3N3O7
CC(CO)N1CC(C)C(CN(C)CC2=CC=C(C=C2)C(O)=O)OCCCCC(C)OC2=CC=C(NC(=O)CCC(F)(F)F)C=C2C1=O
4-[[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
4-[({[(2S,8S,9S)-11-[(2S)-1-hydroxypropan-2-yl]-2,9-dimethyl-12-oxo-14-(4,4,4-trifluorobutanamido)-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-8-yl]methyl}(methyl)amino)methyl]benzoic acid
{"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003282","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000331","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001167","CHEMONTID:000120...
null
null
InChI=1S/C13H10BrCl2N3O5/c1-19-11(13(22)23-2)8(14)10(18-19)9-5(15)3-6(16)12(17-9)24-4-7(20)21/h3H,4H2,1-2H3,(H,20,21)
BWGYDCVNIDZJRK-UHFFFAOYSA-N
COC(=O)C1=C(Br)C(=NN1C)C1=C(Cl)C=C(Cl)C(OCC(O)=O)=N1
C13H10BrCl2N3O5
null
null
2-({6-[4-bromo-5-(methoxycarbonyl)-1-methyl-1H-pyrazol-3-yl]-3,5-dichloropyridin-2-yl}oxy)acetic acid
null
null
null
InChI=1S/C23H40N6O10/c1-10(2)7-14(27-19(34)12(24)8-17(32)33)21(36)28-15(9-30)22(37)26-13(5-6-16(25)31)20(35)29-18(11(3)4)23(38)39/h10-15,18,30H,5-9,24H2,1-4H3,(H2,25,31)(H,26,37)(H,27,34)(H,28,36)(H,29,35)(H,32,33)(H,38,39)/t12-,13-,14-,15-,18-/m0/s1
BWGYLHPTXFIJMQ-PQKJENKHSA-N
[H]N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C23H40N6O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C30H49NO12S2/c1-17(6-9-27(34)31-12-13-44(35,36)37)22-7-8-23-28-24(16-26(30(22,23)5)42-19(3)33)29(4)11-10-21(43-45(38,39)40)14-20(29)15-25(28)41-18(2)32/h17,20-26,28H,6-16H2,1-5H3,(H,31,34)(H,35,36,37)(H,38,39,40)/t17-,20+,21-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
BWGZFHMUOMNUPW-JYYQVJHBSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)O[S](O)(=O)=O)OC(C)=O)[C@H](C)CCC(=O)NCC[S](O)(=O)=O
C30H49NO12S2
null
null
2-[(4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,11-bis(acetyloxy)-9a,11a-dimethyl-7-(sulfooxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
null
null
null
InChI=1S/C18H28N3O.C2F6NO4S2/c1-3-4-10-21-12-11-20(2)18(21)14-19-17(15-22)13-16-8-6-5-7-9-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9,11-12,17,19,22H,3-4,10,13-15H2,1-2H3;/q+1;-1/t17-;/m0./s1
BWHAQSVWGFNXSV-LMOVPXPDSA-N
CCCCN1C=C[N+](=C1CN[C@@H](CC2=CC=CC=C2)CO)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
C20H28F6N4O5S2
CCCCN1C=C[N+](=C1CNC(CC2=CC=CC=C2)CO)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-phenylpropan-1-ol
3-butyl-2-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}methyl)-1-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:000360...
null
null
InChI=1S/C23H38O3SSi/c1-20(16-18-26-28(6,7)23(3,4)5)12-11-13-21(2)17-19-27(24,25)22-14-9-8-10-15-22/h8-10,13-16H,11-12,17-19H2,1-7H3/b20-16+,21-13+
BWHBVBAGOSQUKC-AUKGVRMESA-N
C\C(CC\C=C(/C)CC[S](=O)(=O)C1=CC=CC=C1)=C/CO[Si](C)(C)C(C)(C)C
C23H38O3SSi
CC(CCC=C(C)CCS(=O)(=O)C1=CC=CC=C1)=CCO[Si](C)(C)C(C)(C)C
null
{[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethylnona-2,6-dien-1-yl]oxy}(tert-butyl)dimethylsilane
null
null
null
InChI=1S/C14H16N4O/c19-14(17-13-5-11-4-10(13)6-15-11)8-1-2-12-9(3-8)7-16-18-12/h1-3,7,10-11,13,15H,4-6H2,(H,16,18)(H,17,19)
BWHCJCIOZLKOSP-UHFFFAOYSA-N
C1C2CC(C1CN2)NC(=O)C3=CC4=C(C=C3)NN=C4
C14H16N4O
C1C2CC(C1CN2)NC(=O)C3=CC4=C(C=C3)NN=C4
N-(2-azabicyclo[2.2.1]heptan-5-yl)-1H-indazole-5-carboxamide
N-{2-azabicyclo[2.2.1]heptan-5-yl}-1H-indazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0000218","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000080","intermediateNodes":[...
{"ca":1,"ep":1,"us":2,"wo":1}
null
InChI=1S/C19H21F4N3O5S/c1-3-5-9-32(29,30)31-15-11-24-26(8-4-2)18(28)16(15)17(27)25-14-7-6-12(10-13(14)20)19(21,22)23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,25,27)
BWHGMMHJFHXCFU-UHFFFAOYSA-N
CCCC[S](=O)(=O)OC1=C(C(=O)NC2=C(F)C=C(C=C2)C(F)(F)F)C(=O)N(CCC)N=C1
C19H21F4N3O5S
null
null
5-{[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl butane-1-sulfonate
null
null
null
InChI=1S/C17H18N2/c18-10-15(11-19)17(13-4-2-1-3-5-13)16-9-12-6-7-14(16)8-12/h1-5,12,14-17H,6-9H2/t12-,14+,16+,17-/m1/s1
BWHHOENMFFFWDR-NQZOLGFYSA-N
[H][C@@]12CC[C@@]([H])(C1)[C@]([H])(C2)[C@@H](C(C#N)C#N)C1=CC=CC=C1
C17H18N2
[H]C12CCC([H])(C1)C([H])(C2)C(C(C#N)C#N)C1=CC=CC=C1
null
2-[(S)-[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl](phenyl)methyl]propanedinitrile
null
null
null
InChI=1S/C21H11F7N4/c1-32-20(30-19(31-32)18-16(24)8-29-9-17(18)25)10-2-5-14(21(26,27)28)13(6-10)12-4-3-11(22)7-15(12)23/h2-9H,1H3
BWHITPMPNUCVMF-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(C2=C(F)C=C(F)C=C2)=C(C=C1)C(F)(F)F)C1=C(F)C=NC=C1F
C21H11F7N4
null
null
4-{5-[2',4'-difluoro-6-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-1-methyl-1H-1,2,4-triazol-3-yl}-3,5-difluoropyridine
null
null
null
InChI=1S/C17H13F3N4O4/c1-3-24-15(25)11(9-6-8-22-14-10(9)5-4-7-21-14)12(28-16(26)27-2)13(23-24)17(18,19)20/h4-8H,3H2,1-2H3
BWHNIVNEPMNUJQ-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)OC)=C(C1=O)C1=CC=NC2=C1C=CC=N2)C(F)(F)F
C17H13F3N4O4
null
null
1-ethyl-5-(1,8-naphthyridin-4-yl)-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H21ClFN3O2/c1-18(2,3)26-17(25)24-11-19(5-6-19)16-14(20)8-13(10-23-16)12-4-7-22-15(21)9-12/h4,7-10H,5-6,11H2,1-3H3,(H,24,25)
BWHQHAKDOHAQPX-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1(CC1)C2=C(C=C(C=N2)C3=CC(=NC=C3)F)Cl
C19H21ClFN3O2
CC(C)(C)OC(=O)NCC1(CC1)C2=C(C=C(C=N2)C3=CC(=NC=C3)F)Cl
tert-butyl N-[[1-[3-chloro-5-(2-fluoropyridin-4-yl)pyridin-2-yl]cyclopropyl]methyl]carbamate
tert-butyl N-[(1-{5-chloro-2'-fluoro-[3,4'-bipyridin]-6-yl}cyclopropyl)methyl]carbamate
null
null
null
InChI=1S/C16H15N7O4S/c1-21-13(24)10(6-17-16(21)25)12-14(28(3)26)22-7-9(4-5-11(22)19-12)23-8-18-15(20-23)27-2/h4-8H,1-3H3,(H,17,25)
BWHUKZHLUZENFC-UHFFFAOYSA-N
COC1=NN(C=N1)C1=CN2C(C=C1)=NC(=C2[S](C)=O)C1=CNC(=O)N(C)C1=O
C16H15N7O4S
null
null
5-[3-methanesulfinyl-6-(3-methoxy-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C24H20ClF2NO2S/c1-13-7-21(29)24(22(30)8-13)23(31)11-17(14-3-2-4-16(26)9-14)18(12-28)15-5-6-19(25)20(27)10-15/h2-6,9-10,13,17-18,29H,7-8,11H2,1H3
BWIAMQZLZBKOSS-UHFFFAOYSA-N
CC1CC(O)=C(C(=S)CC(C(C#N)C2=CC(F)=C(Cl)C=C2)C2=CC(F)=CC=C2)C(=O)C1
C24H20ClF2NO2S
null
null
2-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)-5-(2-hydroxy-4-methyl-6-oxocyclohex-1-en-1-yl)-5-sulfanylidenepentanenitrile
null
null
null
InChI=1S/C40H53N13O14S/c41-39(42)44-8-4-7-25-34(59)45-21-31(56)47-27(20-32(57)58)36(61)49-26(17-23-5-2-1-3-6-23)35(60)50-28(37(62)48-25)22-68-40-52-51-38(67-40)24-18-29(54)33(30(55)19-24)66-16-15-65-14-13-64-12-11-63-10-9-46-53-43/h1-3,5-6,18-19,25-28,54-55H,4,7-17,20-22H2,(H,45,59)(H,47,56)(H,48,62)(H,49,61)(H,50,60)(...
BWIBVOHCLNOHIE-PUHABZHSSA-N
NC(=N)NCCC[C@@H]1NC(=O)[C@H](CSC2=NN=C(O2)C2=CC(O)=C(OCCOCCOCCOCCN=[N+]=[N-])C(O)=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
C40H53N13O14S
null
null
2-[(2S,5R,8R,11S)-8-[({5-[4-(2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethoxy)-3,5-dihydroxyphenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)methyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid
null
null
null
InChI=1S/C23H25ClN4O3/c24-20-13-18(28-23(29)27-17-8-10-30-11-9-17)6-5-16(20)7-12-31-22-4-2-1-3-19(22)21-14-25-15-26-21/h1-6,13-15,17H,7-12H2,(H,25,26)(H2,27,28,29)
BWIFFABIGNPDRG-UHFFFAOYSA-N
C1COCCC1NC(=O)NC2=CC(=C(C=C2)CCOC3=CC=CC=C3C4=CN=CN4)Cl
C23H25ClN4O3
C1COCCC1NC(=O)NC2=CC(=C(C=C2)CCOC3=CC=CC=C3C4=CN=CN4)Cl
1-[3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(oxan-4-yl)urea
3-(3-chloro-4-{2-[2-(1H-imidazol-5-yl)phenoxy]ethyl}phenyl)-1-(oxan-4-yl)urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0002012","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:000183...
{"ca":2,"ep":1,"in":1,"us":2,"wo":1}
null
InChI=1S/C17H10ClNOS/c18-12-5-3-4-11(10-12)14-8-9-15(20-14)17-19-13-6-1-2-7-16(13)21-17/h1-10H
BWIHUDUPXICMJD-UHFFFAOYSA-N
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(O3)C4=CC(=CC=C4)Cl
C17H10ClNOS
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(O3)C4=CC(=CC=C4)Cl
2-[5-(3-chlorophenyl)furan-2-yl]-1,3-benzothiazole
2-[5-(3-chlorophenyl)furan-2-yl]-1,3-benzothiazole
null
null
null
InChI=1S/C21H28N6O4/c1-21(2,3)25-17(28)18(31-19(29)16-5-4-7-23-11-16)27-9-8-26(20(27)24-14-22)12-15-6-10-30-13-15/h4-5,7,11,15,18H,6,8-10,12-13H2,1-3H3,(H,25,28)/b24-20+
BWIIHQJGIXMXAI-HIXSDJFHSA-N
CC(C)(C)NC(=O)C(OC(=O)C1=CN=CC=C1)N1CCN(CC2CCOC2)\C1=N/C#N
C21H28N6O4
null
null
(tert-butylcarbamoyl)[(2E)-2-(cyanoimino)-3-[(oxolan-3-yl)methyl]imidazolidin-1-yl]methyl pyridine-3-carboxylate
null
null
null
InChI=1S/C20H25NO5/c22-16-13-3-1-2-4-14(13)17(23)21(16)15(18(24)25)19-6-11-5-12(7-19)9-20(26,8-11)10-19/h11-12,15,26H,1-10H2,(H,24,25)/t11?,12?,15-,19?,20?/m1/s1
BWIKAOCQTDJZNK-TZVOQYAOSA-N
OC(=O)[C@@H](N1C(=O)C2=C(CCCC2)C1=O)C12CC3CC(CC(O)(C3)C1)C2
C20H25NO5
OC(=O)C(N1C(=O)C2=C(CCCC2)C1=O)C12CC3CC(CC(O)(C3)C1)C2
null
(2S)-2-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-2-(3-hydroxyadamantan-1-yl)acetic acid
null
null
null
InChI=1S/C13H15N3O3.ClH/c1-6-9(14-7(2)17)13(19)11-10(12(6)18)15-8-4-3-5-16(8)11;/h18-19H,3-5H2,1-2H3,(H,14,17);1H
BWIKIONPBQOBDY-UHFFFAOYSA-N
Cl.CC(=O)NC1=C(C)C(O)=C2N=C3CCCN3C2=C1O
C13H16ClN3O3
null
null
N-{9,12-dihydroxy-10-methyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-11-yl}acetamide hydrochloride
null
null
null
InChI=1S/C30H30FN5O3/c31-27-21(9-10-22-23(27)19-36(30(22)39)25-11-12-26(37)33-29(25)38)18-34-14-16-35(17-15-34)28(20-6-2-1-3-7-20)24-8-4-5-13-32-24/h1-10,13,25,28H,11-12,14-19H2,(H,33,37,38)
BWIMNXUNQZFFHF-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3F)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=N6
C30H30FN5O3
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3F)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=N6
3-[7-fluoro-3-oxo-6-[[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
3-[4-fluoro-1-oxo-5-({4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl}methyl)-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C35H52N4O5/c1-6-10-24(5)39(34-27(13-9-4)19-36-22-37-34)32(40)21-38-20-28(26-15-17-30-31(18-26)44-23-43-30)33(35(41)42)29(38)16-14-25(11-7-2)12-8-3/h15,17-19,22,24-25,28-29,33H,6-14,16,20-21,23H2,1-5H3,(H,41,42)/t24?,28-,29+,33-/m1/s1
BEQZQXYLSCMLDD-YRQMUOLJSA-N
CCCC(CCC)CC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(C)CCC)C1=NC=NC=C1CCC)C1=CC=C2OCOC2=C1)C(O)=O
C35H52N4O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(pentan-2-yl)(5-propylpyrimidin-4-yl)carbamoyl]methyl}-2-(3-propylhexyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C103H163N25O35/c1-10-53(8)84(101(160)116-60(19-12-15-39-105)86(145)111-59(18-11-14-38-104)85(144)112-63(31-35-78(136)137)89(148)120-68(44-55-22-26-57(131)27-23-55)93(152)122-70(47-77(109)135)96(155)126-83(52(6)7)100(159)115-61(20-13-16-40-106)87(146)117-65(103(162)163)33-37-80(140)141)127-90(149)64(32-36-79(13...
BERAHCWZQUPVQI-LURYEXEKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@...
C103H163N25O35
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-y...
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InChI=1S/C42H43N5O6/c1-26(2)24-45-38(48)30-16-20-33(35(23-30)40(50)52-25-27-10-7-6-8-11-27)32-19-15-29(36-12-9-21-47(36)41(51)53-42(3,4)5)22-34(32)39(49)46-31-17-13-28(14-18-31)37(43)44/h6-23,26H,24-25H2,1-5H3,(H3,43,44)(H,45,48)(H,46,49)
BERHQLAVAYDDCQ-UHFFFAOYSA-N
CC(C)CNC(=O)C1=CC(C(=O)OCC2=CC=CC=C2)=C(C=C1)C1=C(C=C(C=C1)C1=CC=CN1C(=O)OC(C)(C)C)C(=O)NC1=CC=C(C=C1)C(N)=N
C42H43N5O6
CC(C)CNC(=O)C1=CC(C(=O)OCC2=CC=CC=C2)=C(C=C1)C1=C(C=C(C=C1)C1=CC=CN1C(=O)OC(C)(C)C)C(=O)NC1=CC=C(C=C1)C(N)=N
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tert-butyl 2-{2'-[(benzyloxy)carbonyl]-2-[(4-carbamimidoylphenyl)carbamoyl]-4'-[(2-methylpropyl)carbamoyl]-[1,1'-biphenyl]-4-yl}-1H-pyrrole-1-carboxylate
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null
InChI=1S/C46H34N2P2.10CO.2W/c1-5-17-33(18-6-1)43-39-25-13-15-27-41(39)49(37-21-9-3-10-22-37)45(43)47-35-29-31-36(32-30-35)48-46-44(34-19-7-2-8-20-34)40-26-14-16-28-42(40)50(46)38-23-11-4-12-24-38;10*1-2;;/h1-32,47-48H;;;;;;;;;;;;
BERNCQMCGNPZCC-UHFFFAOYSA-N
[O]#C[W](C#[O])(C#[O])(C#[O])(C#[O])[P]1(C(NC2=CC=C(NC3=C(C4=CC=CC=C4[P]3(C3=CC=CC=C3)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C3=CC=CC=C3)C=C2)=C(C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1
C56H34N2O10P2W2
null
null
null
null
null
null
InChI=1S/C35H53N2.C4H8O.C3H5.Mg/c1-22(2)26-17-15-18-27(23(3)4)32(26)36-30(34(9,10)11)21-31(35(12,13)14)37-33-28(24(5)6)19-16-20-29(33)25(7)8;1-2-4-5-3-1;1-3-2;/h15-25H,1-14H3;1-4H2;3H,1-2H2;/q-1;;-1;+2
BERQIVLWSHEJPT-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1[N]1=C([CH-]C(=[N](C2=C(C=CC=C2C(C)C)C(C)C)[Mg++]1([CH2-]C=C)[O]1CCCC1)C(C)(C)C)C(C)(C)C
C42H66MgN2O
null
null
null
null
null
null
InChI=1S/C21H19F2IN2O3/c1-12(2)29-21(27)15-6-4-5-13(3)16(15)11-28-19-7-8-26(25-19)20-17(22)9-14(24)10-18(20)23/h4-10,12H,11H2,1-3H3
BERUJWGCFFQGGD-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=C(F)C=C(I)C=C2F)C(C)=CC=C1
C21H19F2IN2O3
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propan-2-yl 2-({[1-(2,6-difluoro-4-iodophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-methylbenzoate
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InChI=1S/C20H19ClFN7O3/c1-4-31-17-7-5-6-15(29-20(30)27(3)25-26-29)13(17)10-32-18-9-14(22)16(8-12(18)2)28-11-23-19(21)24-28/h5-9,11H,4,10H2,1-3H3
BERUSAOVNUXJIJ-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2C=NC(Cl)=N2)C(F)=C1
C20H19ClFN7O3
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null
1-(2-{[4-(3-chloro-1H-1,2,4-triazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
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