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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/C13H4BrF3N6O2/c14-11-10(25-23-22-11)9-7(1-2-8(21-9)13(15,16)17)24-12-19-4-6(3-18)5-20-12/h1-2,4-5H
BNABSGUKGXLACS-UHFFFAOYSA-N
FC(F)(F)C1=NC(C2=C(Br)N=NO2)=C(OC2=NC=C(C=N2)C#N)C=C1
C13H4BrF3N6O2
null
null
2-{[2-(4-bromo-1,2,3-oxadiazol-5-yl)-6-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C33H41NO5S/c1-3-19-33(23-35,28-11-7-8-12-28)24-40(37)31-18-15-29(34-32(36)39-22-26-9-5-4-6-10-26)21-27(31)20-25-13-16-30(38-2)17-14-25/h4-6,9-10,13-18,21,28,35H,3,7-8,11-12,19-20,22-24H2,1-2H3,(H,34,36)
BNADMTBXENTPAA-UHFFFAOYSA-N
CCCC(CO)(C[S](=O)C1=C(CC2=CC=C(OC)C=C2)C=C(NC(=O)OCC2=CC=CC=C2)C=C1)C1CCCC1
C33H41NO5S
CCCC(CO)(CS(=O)C1=C(CC2=CC=C(OC)C=C2)C=C(NC(=O)OCC2=CC=CC=C2)C=C1)C1CCCC1
null
benzyl N-[4-(2-cyclopentyl-3-hydroxy-2-propylpropanesulfinyl)-3-[(4-methoxyphenyl)methyl]phenyl]carbamate
null
null
null
InChI=1S/C32H40N8O2/c1-4-6-25-19-33-21-34-32(25)39(14-5-2)15-16-40-20-27(24-8-7-22-13-17-42-28(22)18-24)29(31-35-37-38-36-31)30(40)23-9-11-26(41-3)12-10-23/h7-12,18-19,21,27,29-30H,4-6,13-17,20H2,1-3H3,(H,35,36,37,38)/t27-,29-,30+/m1/s1
BNAFTXINDRKDOJ-NNFJYWIMSA-N
CCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C1=NN=NN1)C1=CC=C2CCOC2=C1)C1=NC=NC=C1CCC
C32H40N8O2
null
null
N-{2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-methoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-N,5-dipropylpyrimidin-4-amine
null
null
null
InChI=1S/C47H71Cl2N5OS/c1-5-9-13-17-31-51(32-18-14-10-6-2)41-25-27-43-45(37-41)56-46-38-42(52(33-19-15-11-7-3)34-20-16-12-8-4)26-28-44(46)54(43)47(55)50-39-21-23-40(24-22-39)53(35-29-48)36-30-49/h21-28,37-38H,5-20,29-36H2,1-4H3,(H,50,55)
BNAGUZXTYDYHGY-UHFFFAOYSA-N
CCCCCCN(CCCCCC)C1=CC=C2N(C(=O)NC3=CC=C(C=C3)N(CCCl)CCCl)C3=CC=C(C=C3SC2=C1)N(CCCCCC)CCCCCC
C47H71Cl2N5OS
CCCCCCN(CCCCCC)C1=CC=C2N(C(=O)NC3=CC=C(C=C3)N(CCCl)CCCl)C3=CC=C(C=C3SC2=C1)N(CCCCCC)CCCCCC
null
N-{4-[bis(2-chloroethyl)amino]phenyl}-3,7-bis(dihexylamino)-10H-phenothiazine-10-carboxamide
null
null
null
InChI=1S/C17H26ClF3N2O2S2/c1-11(12-7-8-13(23(12)6)15(2,3)4)17(18,14(26)22-5)27(24,25)10-9-16(19,20)21/h7-8,11H,9-10H2,1-6H3,(H,22,26)
BNAKLGMEMLUYCD-UHFFFAOYSA-N
CNC(=S)C(Cl)(C(C)C1=CC=C(N1C)C(C)(C)C)[S](=O)(=O)CCC(F)(F)F
C17H26ClF3N2O2S2
null
null
3-(5-tert-butyl-1-methyl-1H-pyrrol-2-yl)-2-chloro-N-methyl-2-(3,3,3-trifluoropropanesulfonyl)butanethioamide
null
null
null
InChI=1S/C62H46N2/c1-61(2,47-26-8-4-9-27-47)57-40-45-23-12-13-24-46(45)41-60(57)63(49-30-20-25-44(39-49)43-21-6-3-7-22-43)50-37-38-52-51-31-14-15-32-53(51)62(56(52)42-50)54-33-16-18-35-58(54)64(48-28-10-5-11-29-48)59-36-19-17-34-55(59)62/h3-42H,1-2H3
BNANVHYIFUFRPW-UHFFFAOYSA-N
CC(C)(C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1N(C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC=CC=C1N(C1=CC=CC=C1)C1=CC=CC=C31)C1=CC(=CC=C1)C1=CC=CC=C1
C62H46N2
null
null
N-{[1,1'-biphenyl]-3-yl}-10-phenyl-N-[3-(2-phenylpropan-2-yl)naphthalen-2-yl]-10H-spiro[acridine-9,9'-fluoren]-2'-amine
null
null
null
InChI=1S/C21H17BrN4/c1-14-12-23-13-18(22)19(14)20-24-21(26(2)25-20)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-13H,1-2H3
BNAQMRRGBSOEJJ-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(=CC=C1)C1=CC=CC=C1)C1=C(C)C=NC=C1Br
C21H17BrN4
null
null
4-(5-{[1,1'-biphenyl]-3-yl}-1-methyl-1H-1,2,4-triazol-3-yl)-3-bromo-5-methylpyridine
null
null
null
InChI=1S/C20H14F10N6O5S2/c1-3-42(38,39)14-12(33-15-31-4-9(5-36(14)15)18(23,24)25)10-6-34(2)16-32-11(7-35(16)13(10)37)43(40,41)8-17(21,22)19(26,27)20(28,29)30/h4-7H,3,8H2,1-2H3
BNAUMELUSJDHQI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)C1=CN(C)C2=NC(=CN2C1=O)[S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
C20H14F10N6O5S2
null
null
6-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutanesulfonyl)-8-methyl-5H,8H-imidazo[1,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C32H25ClN2O3S/c1-19-11-13-20(14-12-19)26-18-34-28(32(38)35(26)25-10-6-5-9-24(25)33)30(37)27-29(36)21-15-16-22(17-21)31(27)39-23-7-3-2-4-8-23/h2-14,18,21-22H,15-17H2,1H3
BNAZNBSTUQGPAH-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=C(Cl)C=CC=C1
C32H25ClN2O3S
CC1=CC=C(C=C1)C1=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=C(Cl)C=CC=C1
null
1-(2-chlorophenyl)-6-(4-methylphenyl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H19Cl3N4O3/c1-5-14-7-6-8-20(31-24(32)30(4)28-29-31)16(14)11-33-21-10-17(25)15(9-18(21)26)22-19(27)12-34-23(22)13(2)3/h1,6-10,12-13H,11H2,2-4H3
BNBBNQIMDPVYNQ-UHFFFAOYSA-N
CC(C)C1=C(C(Cl)=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1Cl
C24H19Cl3N4O3
null
null
1-[2-({2,5-dichloro-4-[4-chloro-2-(propan-2-yl)furan-3-yl]phenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29F4N5O8/c1-7-18(24(38)42-14-26(2,3)33(4)5)44-23-19(9-8-10-32-23)43-20-12-16(15(28)11-17(20)36(40)41)35-22(37)13-21(27(29,30)31)34(6)25(35)39/h8-13,18H,7,14H2,1-6H3
BNBFBJIGNCDLHG-UHFFFAOYSA-N
CCC(OC1=C(OC2=C(C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)[N](=O)=O)C=CC=N1)C(=O)OCC(C)(C)N(C)C
C27H29F4N5O8
null
null
2-(dimethylamino)-2-methylpropyl 2-[(3-{4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-nitrophenoxy}pyridin-2-yl)oxy]butanoate
null
null
null
InChI=1S/C22H22F3N3O3/c1-3-4-10-17(29)22(20(30)27-16-9-6-11-26-19(16)25)14(12-28(2)21(22)31)13-7-5-8-15(23)18(13)24/h5-9,11,14H,3-4,10,12H2,1-2H3,(H,27,30)
BNBKOYAEDYIAOH-UHFFFAOYSA-N
CCCCC(=O)C1(C(CN(C)C1=O)C1=C(F)C(F)=CC=C1)C(=O)NC1=C(F)N=CC=C1
C22H22F3N3O3
null
null
4-(2,3-difluorophenyl)-N-(2-fluoropyridin-3-yl)-1-methyl-2-oxo-3-pentanoylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C15H14F3N5OS/c1-9-8-10(21-14(25)20-7-3-2-6-19)4-5-11(9)12-22-13(24-23-12)15(16,17)18/h4-5,8H,2-3,7H2,1H3,(H2,20,21,25)
BNBLRJXIQLNOCN-UHFFFAOYSA-N
CC1=C(C=CC(NC(=S)NCCCC#N)=C1)C1=NOC(=N1)C(F)(F)F
C15H14F3N5OS
null
null
3-(3-cyanopropyl)-1-{3-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}thiourea
null
null
null
InChI=1S/C51H82N16O16/c1-7-23(3)38(48(80)66-39(50(82)83)24(4)8-2)65-47(79)35(22-69)64-49(81)40(26(6)70)67-43(75)31(15-16-36(53)71)60-44(76)32(18-27-20-58-29-13-10-9-12-28(27)29)62-42(74)30(14-11-17-57-51(55)56)59-46(78)34(21-68)63-45(77)33(19-37(54)72)61-41(73)25(5)52/h9-10,12-13,20,23-26,30-35,38-40,58,68-70H,7-8,11,1...
BNBLYFMJJWRGOJ-QXSHHQQFSA-N
CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CCC(O)=N)N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CO)N=C(O)[C@@H](CC(O)=N)N=C(O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(O)=O
C51H82N16O16
CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N
(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxyprop...
null
{"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004315","CHEMONTID:0004312","CHEMONTID:0004330","CHEMONTID:0004148","CHEMONTID:0000183","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0004196","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:000417...
null
null
InChI=1S/C22H23N5O7S/c1-22(2)16(20(32)33)27-18(31)15(19(27)35-22)25-17(30)14(11-6-4-3-5-7-11)23-13(29)10-26-9-8-12(28)24-21(26)34/h3-9,14-16,19H,10H2,1-2H3,(H,23,29)(H,25,30)(H,32,33)(H,24,28,34)/t14-,15-,16+,19-/m1/s1
BNCAGPLUFBDVLV-OAFZBRQQSA-N
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)CN1C=CC(=O)NC1=O)C1=CC=CC=C1)C(O)=O
C22H23N5O7S
null
null
(2S,5R,6R)-6-[(2R)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
null
null
null
InChI=1S/C38H38F3N3O5/c1-3-43(4-2)37(48)44-23-30-21-32(49-24-26-12-17-31(18-13-26)38(39,40)41)19-16-29(30)22-34(44)35(45)42-33(36(46)47)20-25-10-14-28(15-11-25)27-8-6-5-7-9-27/h5-19,21,33-34H,3-4,20,22-24H2,1-2H3,(H,42,45)(H,46,47)/t33-,34-/m0/s1
BNCAPSBUOHQGGQ-HEVIKAOCSA-N
CCN(CC)C(=O)N1CC2=CC(OCC3=CC=C(C=C3)C(F)(F)F)=CC=C2C[C@H]1C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
C38H38F3N3O5
CCN(CC)C(=O)N1CC2=CC(OCC3=CC=C(C=C3)C(F)(F)F)=CC=C2CC1C(=O)NC(CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
(2S)-2-[[(3S)-2-(diethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
(2S)-3-{[1,1'-biphenyl]-4-yl}-2-{[(3S)-2-(diethylcarbamoyl)-7-{[4-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}propanoic acid
null
{"wo":1,"us":1}
null
InChI=1S/C17H21NO5/c1-4-15(13-23-12-14-8-6-5-7-9-14)18(10-16(19)21-2)11-17(20)22-3/h1,5-9,15H,10-13H2,2-3H3/t15-/m1/s1
BNCBPPKMEAZBNJ-OAHLLOKOSA-N
COC(=O)CN(CC(=O)OC)[C@@H](COCC1=CC=CC=C1)C#C
C17H21NO5
null
null
methyl 2-{[(2R)-1-(benzyloxy)but-3-yn-2-yl](2-methoxy-2-oxoethyl)amino}acetate
null
null
null
InChI=1S/C40H24N4O2/c1-24-17-19-26(20-18-24)42-31-14-6-4-12-29(31)36-33(42)21-22-34-37(36)30-13-5-7-15-32(30)43(34)35-16-8-9-25(23-41)38(35)44-39(45)27-10-2-3-11-28(27)40(44)46/h2-22H,1H3
BNCBPRVDLCAQIL-UHFFFAOYSA-N
CC1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=CC=CC=C65)C7=CC=CC(=C7N8C(=O)C9=CC=CC=C9C8=O)C#N
C40H24N4O2
CC1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=CC=CC=C65)C7=CC=CC(=C7N8C(=O)C9=CC=CC=C9C8=O)C#N
2-(1,3-dioxoisoindol-2-yl)-3-[14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzonitrile
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-[8-(4-methylphenyl)-5H,8H-indolo[2,3-c]carbazol-5-yl]benzonitrile
null
null
null
InChI=1S/C18H16BrClN2O5/c1-8-5-10(20)6-11-13(12(19)7-26-15(8)11)14-16(27-9(2)23)17(25-4)21-22(3)18(14)24/h5-6H,7H2,1-4H3
BNCBTVVUTDPJBF-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(=C1OC(C)=O)C1=C(Br)COC2=C(C)C=C(Cl)C=C12
C18H16BrClN2O5
null
null
5-(3-bromo-6-chloro-8-methyl-2H-chromen-4-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C31H30N4O3/c32-17-21-10-12-24(13-11-21)31-27(22-7-2-1-3-8-22)25(9-6-16-35-14-4-5-15-35)29(36)30(31,37)28-23(18-33)19-34-20-26(28)38-31/h1-3,7-8,10-13,19-20,25,27,29,36-37H,4-6,9,14-16H2/t25-,27-,29-,30+,31+/m1/s1
BNCDOSSYVJSGKA-KRIMYESUSA-N
O[C@@H]1[C@H](CCCN2CCCC2)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(C#N)=C3[C@]12O)C1=CC=C(C=C1)C#N
C31H30N4O3
null
null
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-4-[3-(pyrrolidin-1-yl)propyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carbonitrile
null
null
null
InChI=1S/C63H100N14O17/c1-10-35(8)51(61(91)69-42(23-24-48(66)81)55(85)75-50(34(6)7)60(90)74-47(31-78)63(93)94)76-59(89)45(29-38-19-21-39(80)22-20-38)71-58(88)46(30-49(67)82)72-56(86)43(26-32(2)3)70-57(87)44(27-33(4)5)73-62(92)52(36(9)79)77-54(84)41(18-14-15-25-64)68-53(83)40(65)28-37-16-12-11-13-17-37/h11-13,16-17,19-2...
BNCFFEISWWCFQK-HPCKQISESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C63H100N14O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido...
null
null
null
InChI=1S/C33H51N9O13/c1-16(2)10-20(38-31(52)22(13-43)40-27(48)18(34)12-26(36)47)29(50)42-23(14-44)30(51)37-19(8-9-25(35)46)28(49)41-24(15-45)32(53)39-21(33(54)55)11-17-6-4-3-5-7-17/h3-7,16,18-24,43-45H,8-15,34H2,1-2H3,(H2,35,46)(H2,36,47)(H,37,51)(H,38,52)(H,39,53)(H,40,48)(H,41,49)(H,42,50)(H,54,55)/t18-,19-,20-,21-,2...
BNCFTBDNOQYGHH-LQDRYOBXSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C33H51N9O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C19H16ClF2N7O2S/c1-3-15-24-18(25-32-15)12-7-8-14(16(20)23-12)31-9-11-10(17(21)22)5-4-6-13(11)29-19(30)28(2)26-27-29/h4-8,17H,3,9H2,1-2H3
BNCJSSVSGGZPOR-UHFFFAOYSA-N
CCC1=NC(=NS1)C1=NC(Cl)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C19H16ClF2N7O2S
null
null
1-[2-({[2-chloro-6-(5-ethyl-1,2,4-thiadiazol-3-yl)pyridin-3-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H14F3NO/c14-13(15,16)10-1-2-11-9(7-10)8-12(18-11)3-5-17-6-4-12/h1-2,7,17H,3-6,8H2
BNCMXVQENIJAEW-UHFFFAOYSA-N
FC(F)(F)C1=CC=C2OC3(CC2=C1)CCNCC3
C13H14F3NO
C1CNCCC12CC3=C(O2)C=CC(=C3)C(F)(F)F
5-(trifluoromethyl)spiro[3H-1-benzofuran-2,4'-piperidine]
5-(trifluoromethyl)-3H-spiro[1-benzofuran-2,4'-piperidine]
null
{"ca":1,"de":1,"ep":2,"in":1,"jp":1,"no":1,"tw":1,"us":3,"wo":1}
null
InChI=1S/C36H27N3O2/c1-3-19-37-32(5-1)34-22-29(23-35(39-34)33-6-2-4-20-38-33)27-13-17-31(18-14-27)41-30-15-9-26(10-16-30)21-25-7-11-28(12-8-25)36-24-40-36/h1-20,22-23,36H,21,24H2
BNCQKBJJZUSMHU-UHFFFAOYSA-N
C(C1=CC=C(OC2=CC=C(C=C2)C2=CC(=NC(=C2)C2=CC=CC=N2)C2=CC=CC=N2)C=C1)C1=CC=C(C=C1)C1CO1
C36H27N3O2
null
null
4-[4-(4-{[4-(oxiran-2-yl)phenyl]methyl}phenoxy)phenyl]-6-(pyridin-2-yl)-2,2'-bipyridine
null
null
null
InChI=1S/C27H47N3O19/c1-9(34)29-15-11(36)5-27(26(42)43,48-22(15)17(38)12(37)6-31)49-23-19(40)14(8-33)46-25(20(23)41)47-21-16(30-10(2)35)24(44-4-3-28)45-13(7-32)18(21)39/h11-25,31-33,36-41H,3-8,28H2,1-2H3,(H,29,34)(H,30,35)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25-,27-/m0/s1
BNCXQEIBDPHBEW-ZQTLXJFCSA-N
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OCCN)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
C27H47N3O19
null
null
(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-(2-aminoethoxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
null
null
null
InChI=1S/C21H12F6N4O2S/c1-10-29-16(18(34-10)21(25,26)27)19(32)31-12-6-3-2-5-11(12)13-9-28-15(14-7-4-8-33-14)17(30-13)20(22,23)24/h2-9H,1H3,(H,31,32)
BNCXYERZNQYDTP-UHFFFAOYSA-N
CC1=NC(C(=O)NC2=C(C=CC=C2)C2=CN=C(C3=CC=CO3)C(=N2)C(F)(F)F)=C(S1)C(F)(F)F
C21H12F6N4O2S
null
null
N-{2-[5-(furan-2-yl)-6-(trifluoromethyl)pyrazin-2-yl]phenyl}-2-methyl-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C28H17N3O2S.Pt/c32-34(33,28-13-4-6-17-30-28)22-9-7-8-20(18-22)21-14-15-24-23-10-1-2-11-25(23)31(26(24)19-21)27-12-3-5-16-29-27;/h1-17H;/q-2;+2/i16D;
BNCYDUJGDMATQT-SMPZMVICSA-N
[2H]C1=NC(=CC=C1)N2C3=CC=CC=C3C4=C2[C-]=C(C=C4)C5=[C-]C(=CC=C5)S(=O)(=O)C6=CC=CC=N6.[Pt+2]
C28H17N3O2PtS
C1=CC=C2C(=C1)C3=C(N2C4=CC=CC=N4)[C-]=C(C=C3)C5=[C-]C(=CC=C5)S(=O)(=O)C6=CC=CC=N6.[Pt+2]
9-(6-deuteriopyridin-2-yl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;platinum(2+)
null
null
null
null
InChI=1S/C24H28F2N4O3S/c1-14-12-30(16-4-7-34(32,33)8-5-16)13-15(2)24(14,31)18-10-28-21(9-19(18)25)17-3-6-27-23-22(17)20(26)11-29-23/h3,6,9-11,14-16,31H,4-5,7-8,12-13H2,1-2H3,(H,27,29)/t14-,15+,24?
BNDAVLVPXZKKLS-MJMFFAJBSA-N
C[C@@H]1CN(C[C@@H](C1(C2=CN=C(C=C2F)C3=C4C(=CNC4=NC=C3)F)O)C)C5CCS(=O)(=O)CC5
C24H28F2N4O3S
CC1CN(CC(C1(C2=CN=C(C=C2F)C3=C4C(=CNC4=NC=C3)F)O)C)C5CCS(=O)(=O)CC5
(3R,5S)-1-(1,1-dioxothian-4-yl)-4-[4-fluoro-6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-3-yl]-3,5-dimethylpiperidin-4-ol
4-[(3R,5S)-4-(4-fluoro-6-{3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C22H19Cl3O2/c1-2-11-3-4-12(15-9-17(23)20(25)18(24)10-15)8-16(11)19-21(26)13-5-6-14(7-13)22(19)27/h3-4,8-10,13-14,26H,2,5-7H2,1H3
BNDBIYNDOGHALW-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1)C1=C(O)C2CCC(C2)C1=O
C22H19Cl3O2
null
null
4-hydroxy-3-{3',4',5'-trichloro-4-ethyl-[1,1'-biphenyl]-3-yl}bicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C26H31ClN6O/c1-2-24(34)30-18-8-6-12-33(16-18)19-9-5-7-17(13-19)31-26-29-15-22(27)25(32-26)21-14-28-23-11-4-3-10-20(21)23/h2-4,10-11,14-15,17-19,28H,1,5-9,12-13,16H2,(H,30,34)(H,29,31,32)/t17-,18+,19?/m1/s1
BNDCMAZGVVBWKP-YTYFACEESA-N
ClC1=CN=C(N[C@@H]2CCCC(C2)N2CCC[C@@H](C2)NC(=O)C=C)N=C1C1=CNC2=CC=CC=C12
C26H31ClN6O
ClC1=CN=C(NC2CCCC(C2)N2CCCC(C2)NC(=O)C=C)N=C1C1=CNC2=CC=CC=C12
null
N-[(3S)-1-[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}cyclohexyl]piperidin-3-yl]prop-2-enamide
null
null
null
InChI=1S/C13H15NO.ClH/c1-14-12(13-8-5-9-15-13)10-11-6-3-2-4-7-11;/h2-9,12,14H,10H2,1H3;1H
BNDCPMQOZHKKKG-UHFFFAOYSA-N
CNC(CC1=CC=CC=C1)C2=CC=CO2.Cl
C13H16ClNO
CNC(CC1=CC=CC=C1)C2=CC=CO2.Cl
1-(furan-2-yl)-N-methyl-2-phenylethanamine;hydrochloride
[1-(furan-2-yl)-2-phenylethyl](methyl)amine hydrochloride
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000188","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H27NO3/c1-4-7-8-11-15(12-17)14(18)20-13(9-5-2)16(15,19)10-6-3/h13,19H,4-11H2,1-3H3
BNDGVFFCQFSPIL-UHFFFAOYSA-N
CCCCCC1(C#N)C(=O)OC(CCC)C1(O)CCC
C16H27NO3
null
null
4-hydroxy-2-oxo-3-pentyl-4,5-dipropyloxolane-3-carbonitrile
null
null
null
InChI=1S/C38H68N10O13/c1-8-20(6)30(38(60)61)47-27(51)17-42-32(54)25(16-26(40)50)45-33(55)22(11-9-10-14-39)43-35(57)24(15-18(2)3)46-37(59)31(21(7)49)48-34(56)23(12-13-28(52)53)44-36(58)29(41)19(4)5/h18-25,29-31,49H,8-17,39,41H2,1-7H3,(H2,40,50)(H,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,59)(H,47,51)(H,48,56)(H,52,53)(H,60...
BNDIDTAJDMTDTB-VXFMCXJFSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(O)=O
C38H68N10O13
null
null
(2S,3S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]hexanamido]-3-carbamoylpropanamido]acetamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C49H80N14O11/c1-27(2)24-33(42(67)57-32(48(73)74)17-11-21-55-49(53)54)58-43(68)36-18-12-23-63(36)47(72)35(26-38(52)64)60-44(69)37-19-13-22-62(37)46(71)34(25-30-14-7-6-8-15-30)59-41(66)31(16-9-10-20-50)56-45(70)39(28(3)4)61-40(65)29(5)51/h6-8,14-15,27-29,31-37,39H,9-13,16-26,50-51H2,1-5H3,(H2,52,64)(H,56,70)(H,5...
BNDMCSXCKNBJPK-KBRUVKHDSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C49H80N14O11
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]hexanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C16H19F4N3O2S/c1-3-8-26(24,21-2)9-4-5-11-6-7-12(10-13(11)17)14-22-15(25-23-14)16(18,19)20/h6-7,10H,3-5,8-9H2,1-2H3
BNDMKTQDLAKAGV-UHFFFAOYSA-N
CCC[S](=O)(CCCC1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F)=NC
C16H19F4N3O2S
null
null
(3-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propyl)(methylimino)propyl-λ⁶-sulfanone
null
null
null
InChI=1S/C24H40O4/c1-6-10-12-19(8-3)17-27-22-15-14-21(24(25)26-5)16-23(22)28-18-20(9-4)13-11-7-2/h14-16,19-20H,6-13,17-18H2,1-5H3
BNDPARSDNBZSFL-UHFFFAOYSA-N
CCCCC(CC)COC1=C(C=C(C=C1)C(=O)OC)OCC(CC)CCCC
C24H40O4
CCCCC(CC)COC1=C(C=C(C=C1)C(=O)OC)OCC(CC)CCCC
methyl 3,4-bis(2-ethylhexoxy)benzoate
methyl 3,4-bis[(2-ethylhexyl)oxy]benzoate
null
{"wo":1,"us":1}
null
InChI=1S/C36H52N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-34(42)39-33(25-28-26-38-31-18-16-15-17-30(28)31)36(44)40-32(35(37)43)24-27-20-22-29(41)23-21-27/h15-18,20-23,26,32-33,38,41H,2-14,19,24-25H2,1H3,(H2,37,43)(H,39,42)(H,40,44)/t32-,33-/m0/s1
BNDQXYRXAKRTSM-LQJZCPKCSA-N
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O
C36H52N4O4
CCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(N)=O
null
N-[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]hexadecanamide
null
null
null
InChI=1S/C23H22ClN9O6S/c1-32(18(35)12-25-8-9-34)14-6-7-17(16(24)11-14)26-21(36)20-28-23(40(2,38)39)31-33(20)15-5-3-4-13(10-15)19-27-22(37)30-29-19/h3-7,10-11,25,34H,8-9,12H2,1-2H3,(H,26,36)
BNDRDGFWSFOLLZ-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(Cl)=C(NC(=O)C2=NC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)[S](C)(=O)=O)C=C1
C23H22ClN9O6S
null
null
N-(2-chloro-4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}phenyl)-3-methanesulfonyl-1-[3-(3-oxo-3H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C18H17F2N3O3/c1-11-5-13(8-14(19)6-11)15-9-18(25-2,26-23-15)17(24)22-10-12-3-4-21-16(20)7-12/h3-8H,9-10H2,1-2H3,(H,22,24)
BNDRVXXBPIHMJR-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(C)=CC(F)=C1)C(=O)NCC1=CC=NC(F)=C1
C18H17F2N3O3
null
null
3-(3-fluoro-5-methylphenyl)-N-[(2-fluoropyridin-4-yl)methyl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C20H14Cl2F5N3O/c21-14-9-16(30-7-4-12(10-30)18(23)24)15(22)8-11(14)3-6-29-19(31)17-13(20(25,26)27)2-1-5-28-17/h1-2,4-5,7-10,18H,3,6H2,(H,29,31)
BNDSFJLMPXATJN-UHFFFAOYSA-N
FC(F)C1=CN(C=C1)C1=C(Cl)C=C(CCNC(=O)C2=C(C=CC=N2)C(F)(F)F)C(Cl)=C1
C20H14Cl2F5N3O
null
null
N-(2-{2,5-dichloro-4-[3-(difluoromethyl)-1H-pyrrol-1-yl]phenyl}ethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C16H11F3N2O5/c1-26-15(23)9-3-2-4-11(7-9)20-14(22)12-6-5-10(16(17,18)19)8-13(12)21(24)25/h2-8H,1H3,(H,20,22)
BNDTWAAGADDDDV-UHFFFAOYSA-N
COC(=O)C1=CC=CC(NC(=O)C2=C(C=C(C=C2)C(F)(F)F)[N](=O)=O)=C1
C16H11F3N2O5
COC(=O)C1=CC(=CC=C1)NC(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
methyl 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzoate
methyl 3-[2-nitro-4-(trifluoromethyl)benzamido]benzoate
null
{"ep":1,"jp":1}
null
InChI=1S/C20H15ClF3N3O3/c1-29-17-5-3-2-4-13(17)14(6-18(28)30-11-20(22,23)24)15(8-26)16-10-27-9-12(7-25)19(16)21/h2-5,9-10,14-15H,6,11H2,1H3/t14-,15+/m1/s1
BNDUQZJAEHCIGO-PVRQQBJHSA-N
COC1=C(C=CC=C1)[C@@H](CC(=O)OCC(F)(F)F)[C@H](C#N)C1=CN=CC(C#N)=C1Cl
C20H15ClF3N3O3
COC1=C(C=CC=C1)C(CC(=O)OCC(F)(F)F)C(C#N)C1=CN=CC(C#N)=C1Cl
null
2,2,2-trifluoroethyl (3S,4S)-4-(4-chloro-5-cyanopyridin-3-yl)-4-cyano-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C29H30FN7/c1-18-13-26(35(4)5)32-15-24(18)28-20(3)34-37-27(14-19(2)33-29(28)37)36(6)17-21-7-9-22(10-8-21)23-11-12-31-16-25(23)30/h7-16H,17H2,1-6H3
BNDVVIOFVZTEGE-UHFFFAOYSA-N
CC1=CC(=NC=C1C2=C3N=C(C=C(N3N=C2C)N(C)CC4=CC=C(C=C4)C5=C(C=NC=C5)F)C)N(C)C
C29H30FN7
CC1=CC(=NC=C1C2=C3N=C(C=C(N3N=C2C)N(C)CC4=CC=C(C=C4)C5=C(C=NC=C5)F)C)N(C)C
3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
5-[7-({[4-(3-fluoropyridin-4-yl)phenyl]methyl}(methyl)amino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N,4-trimethylpyridin-2-amine
null
null
null
InChI=1S/C27H25F5N2O4/c1-37-18-11-20-24(34-12-18)25(36)19(13-33-14-21(28)29)23(35)22(15-5-3-2-4-6-15)26(25,38-20)16-7-9-17(10-8-16)27(30,31)32/h2-12,19,21-23,33,35-36H,13-14H2,1H3/t19-,22+,23-,25+,26-/m0/s1
BNDWHCPPUAYLKU-FTVUFBKYSA-N
COC1=CN=C2C(O[C@]3([C@@H]([C@@H](O)[C@H](CNCC(F)F)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=C1
C27H25F5N2O4
null
null
(2R,3S,4R,5R,6R)-3-{[(2,2-difluoroethyl)amino]methyl}-10-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,4-diol
null
null
null
InChI=1S/C29H31NO3S/c1-22-11-13-27(14-12-22)34(32,33)30-20-24(17-23-7-3-2-4-8-23)18-29(28(31)21-30)16-15-25-9-5-6-10-26(25)19-29/h2-14,24H,15-21H2,1H3/t24-,29+/m0/s1
BNDYLRAYMHVZRW-PWUYWRBVSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C[C@@H](CC2=CC=CC=C2)C[C@@]2(CCC3=CC=CC=C3C2)C(=O)C1
C29H31NO3S
null
null
(4R,6S)-6-benzyl-1-(4-methylbenzenesulfonyl)-3',4'-dihydro-1'H-spiro[azepane-4,2'-naphthalen]-3-one
null
null
null
InChI=1S/C30H28N4O7/c1-19-13-14-21(34(38)39)15-23(19)27-28(41-30(37)31-2)25-17-32(26(35)18-40-22-11-7-4-8-12-22)24(16-33(25)29(27)36)20-9-5-3-6-10-20/h3-15,24-25H,16-18H2,1-2H3,(H,31,37)
BNDYSDSAASSSKO-UHFFFAOYSA-N
CNC(=O)OC1=C(C(=O)N2CC(N(CC12)C(=O)COC1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC=C1C)[N](=O)=O
C30H28N4O7
null
null
7-(2-methyl-5-nitrophenyl)-6-oxo-2-(2-phenoxyacetyl)-3-phenyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl N-methylcarbamate
null
null
null
InChI=1S/C17H18N2O3/c1-11(13-5-4-6-15(9-13)22-3)18-19-12(2)16-8-7-14(20)10-17(16)21/h4-10,20-21H,1-3H3
BNEBFFIHVGTLOX-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(C)=NN=C(C)C1=C(O)C=C(O)C=C1
C17H18N2O3
null
null
4-(1-{2-[1-(3-methoxyphenyl)ethylidene]hydrazin-1-ylidene}ethyl)benzene-1,3-diol
null
null
null
InChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2-4,6,8-11H,1,5H2/t6-,8+,9-/m1/s1
BNECCFLDWXPPLQ-BWVDBABLSA-N
[H][C@]12CC=C(CO)[C@@]1([H])[C@H](O)OC=C2
C9H12O3
[H]C12CC=C(CO)C1([H])C(O)OC=C2
(1R,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-ol
(1R,4aR,7aS)-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-ol
null
null
null
InChI=1S/C23H36N4O7S/c1-4-33-10-11-34-12-14-35(24)13-6-9-26-22(31)20(25-27(23(26)32)15-16(2)3)21(30)19-17(28)7-5-8-18(19)29/h16,24,28H,4-15H2,1-3H3
BNEGKVJMMWBDHY-UHFFFAOYSA-N
CCOCCOCC[S](=N)CCCN1C(=O)N(CC(C)C)N=C(C(=O)C2=C(O)CCCC2=O)C1=O
C23H36N4O7S
null
null
S-[2-(2-ethoxyethoxy)ethyl]-S-{3-[6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(2-methylpropyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]propyl}-λ⁴-sulfanimine
null
null
null
InChI=1S/C30H38N2O3/c1-21-4-3-15-31(21)16-13-22-7-9-23(10-8-22)24-11-12-28-20-32(17-14-25(28)18-24)29(33)26-5-2-6-27(19-26)30(34)35/h7-12,18,21,26-27H,2-6,13-17,19-20H2,1H3,(H,34,35)/t21-,26-,27+/m1/s1
BNEIPNNHCIZPMN-ZFWHIUCFSA-N
C[C@@H]1CCCN1CCC2=CC=C(C=C2)C3=CC4=C(CN(CC4)C(=O)[C@@H]5CCC[C@@H](C5)C(=O)O)C=C3
C30H38N2O3
CC1CCCN1CCC2=CC=C(C=C2)C3=CC4=C(CN(CC4)C(=O)C5CCCC(C5)C(=O)O)C=C3
cis-(1S,3R)-3-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
(1S,3R)-3-[6-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}phenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
{"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002955","intermediateNodes":[...
null
null
InChI=1S/C20H27F3N2O8S2/c1-4-32-18(26)17-10-7-11-24(34(17,28)29)12-15-8-5-6-9-16(15)25(19(27)33-13-14(2)3)35(30,31)20(21,22)23/h5-6,8-9,14,17H,4,7,10-13H2,1-3H3
BNEITRIDWWAJQY-UHFFFAOYSA-N
CCOC(=O)C1CCCN(CC2=C(C=CC=C2)N(C(=O)OCC(C)C)[S](=O)(=O)C(F)(F)F)[S]1(=O)=O
C20H27F3N2O8S2
null
null
ethyl 2-[(2-{N-[(2-methylpropoxy)carbonyl]trifluoromethanesulfonamido}phenyl)methyl]-1,1-dioxo-1λ⁶,2-thiazinane-6-carboxylate
null
null
null
InChI=1S/C19H10BrF2N3O2/c1-2-27-18(26)7-14(15-6-13(21)3-4-17(15)22)16(9-24)12-5-11(8-23)19(20)25-10-12/h1,3-6,10,14,16H,7H2/t14-,16-/m0/s1
BNEKTMAZWUQQAH-HOCLYGCPSA-N
FC1=CC([C@H](CC(=O)OC#C)[C@@H](C#N)C2=CN=C(Br)C(=C2)C#N)=C(F)C=C1
C19H10BrF2N3O2
null
null
ethynyl (3R,4R)-4-(6-bromo-5-cyanopyridin-3-yl)-4-cyano-3-(2,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C24H27ClFNOS2/c1-3-13-28-19-7-5-8-20(16-19)29-14-12-24(30-23-9-4-6-17(23)2)27-18-10-11-21(25)22(26)15-18/h5,7-8,10-12,14-17,23H,3-4,6,9,13H2,1-2H3/b14-12+,27-24?
BNELMUBHZDYRTP-SCTDBYKASA-N
CCCOC1=CC=CC(S\C=C\C(SC2CCCC2C)=NC2=CC(F)=C(Cl)C=C2)=C1
C24H27ClFNOS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(2-methylcyclopentyl)sulfanyl]-3-[(3-propoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H32F3NO4S2/c1-7-25(8-2)19(26)21(15(3)4,31(28,29)14-13-20(22,23)24)16(5)17-9-11-18(12-10-17)30(6)27/h9-12,15-16H,7-8,13-14H2,1-6H3
BNEMHNOYERCTKN-UHFFFAOYSA-N
CCN(CC)C(=O)C(C(C)C)(C(C)C1=CC=C(C=C1)[S](C)=O)[S](=O)(=O)CCC(F)(F)F
C21H32F3NO4S2
CCN(CC)C(=O)C(C(C)C)(C(C)C1=CC=C(C=C1)S(C)=O)S(=O)(=O)CCC(F)(F)F
null
N,N-diethyl-2-[1-(4-methanesulfinylphenyl)ethyl]-3-methyl-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C18H27BN6O3S/c1-13-22-16(10-9-14-6-3-2-4-7-14)25(24-13)12-17(26)23-15(19(27)28)8-5-11-29-18(20)21/h2-4,6-7,15,27-28H,5,8-12H2,1H3,(H3,20,21)(H,23,26)/t15-/m0/s1
BNEMLLSSYRXPAK-HNNXBMFYSA-N
CC1=NN(CC(=O)N[C@@H](CCCSC(N)=N)B(O)O)C(CCC2=CC=CC=C2)=N1
C18H27BN6O3S
null
null
[(1R)-4-(carbamimidoylsulfanyl)-1-{2-[3-methyl-5-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]acetamido}butyl]boronic acid
null
null
null
InChI=1S/C18H12F3IN4O2/c19-18(20,21)28-12-3-4-14(23-9-12)16-15(6-5-13(26-16)10-1-2-10)27-17-24-7-11(22)8-25-17/h3-10H,1-2H2
BNENCOHOPCTARQ-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(N=C1)C1=C(OC2=NC=C(I)C=N2)C=CC(=N1)C1CC1
C18H12F3IN4O2
null
null
6-cyclopropyl-3-[(5-iodopyrimidin-2-yl)oxy]-5'-(trifluoromethoxy)-2,2'-bipyridine
null
null
null
InChI=1S/C28H25F6N5O3/c1-4-18-8-10-19(11-9-18)25(35-42-16-27(29,30)31)20-12-13-24(17(2)14-20)41-15-21-22(28(32,33)34)6-5-7-23(21)39-26(40)38(3)36-37-39/h5-14H,4,15-16H2,1-3H3
BNEPBEVTKZRXBI-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(=NOCC(F)(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C28H25F6N5O3
null
null
1-[2-({4-[(4-ethylphenyl)[(2,2,2-trifluoroethoxy)imino]methyl]-2-methylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H27NO6S/c1-20-12-14-23(15-13-20)34(30,31)17-16-32-25(28)24(18-21-8-4-2-5-9-21)27-26(29)33-19-22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,27,29)/t24-/m0/s1
BNEPNHFXSHTVSN-DEOSSOPVSA-N
CC1=CC=C(C=C1)[S](=O)(=O)CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
C26H27NO6S
null
null
2-(4-methylbenzenesulfonyl)ethyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
null
null
null
InChI=1S/C23H34FN5S/c1-27(16-18-8-9-18)14-15-30-23-26-25-22(29(23)21-6-4-3-5-7-21)17-28(2)20-12-10-19(24)11-13-20/h10-13,18,21H,3-9,14-17H2,1-2H3
BNERMFGRGYXCGO-UHFFFAOYSA-N
CN(CCSC1=NN=C(CN(C)C2=CC=C(F)C=C2)N1C1CCCCC1)CC1CC1
C23H34FN5S
CN(CCSC1=NN=C(CN(C)C2=CC=C(F)C=C2)N1C1CCCCC1)CC1CC1
null
N-{[4-cyclohexyl-5-({2-[(cyclopropylmethyl)(methyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-fluoro-N-methylaniline
null
null
null
InChI=1S/C20H20N8O4S/c1-23-12-19(30)27(2)14-8-7-13(24-11-14)9-16(29)20-25-18(10-21)26-28(20)15-5-3-4-6-17(15)33(22,31)32/h3-8,11,23H,9,12H2,1-2H3,(H2,22,31,32)
BNEYSFPRGGSUES-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(=NN2C2=C(C=CC=C2)[S](N)(=O)=O)C#N)N=C1
C20H20N8O4S
null
null
N-(6-{2-[3-cyano-1-(2-sulfamoylphenyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C12H8N2.C9H13N5O2.Cu.HNO3.NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5-8(16)7(3-13-14-9(10)11)6(4-15)2-12-5;;2*2-1(3)4/h1-8H;2-3,10,14-16H,4,11H2,1H3;;(H,2,3,4);/q;;+2;;-1/p-1
BNFBLDMWHGUIGH-UHFFFAOYSA-M
O[N](=O)=O.[O-][N](=O)=O.CC1=C2[O-][Cu++]345[NH]=C(N)N[N]3=CC2=C(CO)C=N1.C1=CC2=C(C3=C(C=CC=[N]43)C=C2)[N]5=C1
C21H21CuN9O8
null
null
null
null
null
null
InChI=1S/C14H16N2O3/c1-19-12(17)9-16-11(13(15)14(16)18)8-7-10-5-3-2-4-6-10/h2-8,11,13H,9,15H2,1H3/b8-7+/t11-,13+/m1/s1
BNFFKMZNRMRPBN-HOVLTTNMSA-N
COC(=O)CN1[C@H](\C=C\C2=CC=CC=C2)[C@H](N)C1=O
C14H16N2O3
COC(=O)CN1C(C=CC2=CC=CC=C2)C(N)C1=O
null
methyl 2-[(3S,4R)-3-amino-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
null
null
null
InChI=1S/C44H23N3O2/c1-2-11-25(12-3-1)43-45-40-30-17-7-9-20-34(30)48-42(40)44(46-43)47-32-19-8-6-16-29(32)37-33(47)23-31-27-15-5-4-14-26(27)28-18-10-13-24-21-22-35-39(36(24)28)38(31)41(37)49-35/h1-23H
BNFFPUHSQUMNFD-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=NC(=NC(N3C4=CC=CC=C4C4=C5OC6=C7C5=C(C=C34)C3=CC=CC=C3C3=CC=CC(C=C6)=C73)=C12)C1=CC=CC=C1
C44H23N3O2
O1C2=CC=CC=C2C2=NC(=NC(N3C4=CC=CC=C4C4=C5OC6=C7C5=C(C=C34)C3=CC=CC=C3C3=CC=CC(C=C6)=C73)=C12)C1=CC=CC=C1
null
11-{4-phenyl-8-oxa-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-30-oxa-11-azaoctacyclo[19.7.1.1³,²⁸.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁵,²⁰.0²⁵,²⁹]triaconta-1(28),2(14),3,5,7,9,12,15,17,19,21,23,25(29),26-tetradecaene
null
null
null
InChI=1S/C18H14O5/c1-9(19)23-14-7-13(20)11-8-22-17-15(11)18(14,2)12-6-4-3-5-10(12)16(17)21/h3-6,8,14H,7H2,1-2H3/t14-,18+/m1/s1
BNFKGJJUNYBMCD-KDOFPFPSSA-N
CC(=O)O[C@@H]1CC(=O)C2=COC3=C2[C@]1(C4=CC=CC=C4C3=O)C
C18H14O5
CC(=O)OC1CC(=O)C2=COC3=C2C1(C4=CC=CC=C4C3=O)C
[(1R,15R)-1-methyl-8,13-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaen-15-yl] acetate
(1R,15R)-1-methyl-8,13-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,9(16),11-pentaen-15-yl acetate
null
null
null
InChI=1S/C28H26N3.2C20H22N3.Ir/c1-2-8-18(7-1)20-14-15-25-23(17-20)26-22(12-6-16-29-26)28-30-24-13-5-11-21(27(24)31(25)28)19-9-3-4-10-19;2*1-14(2)17-7-5-8-18(15(3)4)20(17)19-10-9-16(13-21-19)23-12-6-11-22-23;/h5-6,11,13-19H,1-4,7-10H2;2*5-8,10-15H,1-4H3;/q3*-1;+3
BNFKXVXMCINJBO-UHFFFAOYSA-N
C12=[N]3[Ir+3]45([C-]6=CC(C7=C(C=CC=C7C(C)C)C(C)C)=NC=C6N6[N]4=CC=C6)([C-]4=CC(C6=C(C=CC=C6C(C)C)C(C)C)=NC=C4N4[N]5=CC=C4)[C-]4=CC=NC(=C14)C1=CC(=CC=C1N2C1=C(C=CC=C31)C1CCCC1)C1CCCC1
C68H70IrN9
null
null
null
null
null
null
InChI=1S/C14H15NO2/c1-10-4-6-13-11(8-10)9-12(15(13)2)5-7-14(16)17-3/h4-9H,1-3H3/b7-5+
BNFRJKVWASDMPI-FNORWQNLSA-N
COC(=O)\C=C\C1=CC2=CC(C)=CC=C2N1C
C14H15NO2
null
null
methyl (2E)-3-(1,5-dimethyl-1H-indol-2-yl)prop-2-enoate
null
null
null
InChI=1S/C33H37NO12/c1-32(2)41-17-24(44-32)27-28-29(46-33(3,4)45-28)31(43-27)40-16-22(30(37)39-15-19-8-6-5-7-9-19)34-25(35)18-38-21-12-10-20-11-13-26(36)42-23(20)14-21/h5-14,22,24,27-29,31H,15-18H2,1-4H3,(H,34,35)/t22-,24+,27+,28-,29-,31-/m0/s1
BNFUBXWMQBIZOO-RAEXYCOVSA-N
[H][C@@]1(COC(C)(C)O1)[C@@]1([H])O[C@H](OC[C@H](NC(=O)COC2=CC=C3C=CC(=O)OC3=C2)C(=O)OCC2=CC=CC=C2)[C@@]2([H])OC(C)(C)O[C@@]12[H]
C33H37NO12
[H]C1(COC(C)(C)O1)C1([H])OC(OCC(NC(=O)COC2=CC=C3C=CC(=O)OC3=C2)C(=O)OCC2=CC=CC=C2)C2([H])OC(C)(C)OC12[H]
null
benzyl (2S)-3-{[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]oxy}-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate
null
null
null
InChI=1S/C27H34ClN9O4S.2ClH/c1-16-5-4-6-18(28)24(16)35-25(39)20-15-31-27(42-20)34-21-14-22(33-17(2)32-21)37-9-7-36(8-10-37)11-12-41-26(40)19(29)13-23(38)30-3;;/h4-6,14-15,19H,7-13,29H2,1-3H3,(H,30,38)(H,35,39)(H,31,32,33,34);2*1H/t19-;;/m0../s1
BNFUSZFBELDXEI-TXEPZDRESA-N
CNC(=O)C[C@H](N)C(=O)OCCN1CCN(CC1)C1=NC(C)=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=C1.Cl.Cl
C27H36Cl3N9O4S
null
null
2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethyl (2S)-2-amino-3-(methylcarbamoyl)propanoate dihydrochloride
null
null
null
InChI=1S/C60H57BN2/c1-57(2,3)38-20-23-50-44(28-38)46-30-40(59(7,8)9)32-48-55(46)62(50)52-26-37(35-19-22-43-36(25-35)18-17-34-15-13-14-16-42(34)43)27-53-54(52)61(48)49-33-41(60(10,11)12)31-47-45-29-39(58(4,5)6)21-24-51(45)63(53)56(47)49/h13-33H,1-12H3
BNFXWBAYPLUDAZ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC6=C5N(C5=CC=C(C=C65)C(C)(C)C)C5=C4C3=CC(=C5)C3=CC4=CC=C5C=CC=CC5=C4C=C3)C(C)(C)C)C(C)(C)C)C2=C1
C60H57BN2
CC(C)(C)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC6=C5N(C5=CC=C(C=C65)C(C)(C)C)C5=C4C3=CC(=C5)C3=CC4=CC=C5C=CC=CC5=C4C=C3)C(C)(C)C)C(C)(C)C)C2=C1
null
4,9,23,28-tetra-tert-butyl-16-(phenanthren-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.1²,⁶.1¹⁹,²⁶.0⁷,¹².0¹⁴,³¹.0²⁰,²⁵.0¹³,³³.0³⁰,³²]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
null
null
null
InChI=1S/C17H14N2O/c1-20-16-12-15(13-8-4-2-5-9-13)17(19-18-16)14-10-6-3-7-11-14/h2-12H,1H3/i1D3,12D
BNFZMJODXPMJQR-VZNFLHNNSA-N
[2H]C1=C(OC([2H])([2H])[2H])N=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1
C17H14N2O
[2H]C1=C(OC([2H])([2H])[2H])N=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1
null
6-(²H₃)methoxy-3,4-diphenyl(²H)pyridazine
null
null
null
InChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-6-5-11-15(23)12(8-27-19(11)17(13)25)9-1-3-10(22)4-2-9/h1-6,8,14,16,18,20-22,24-26H,7H2
BNGGDPFYEKDHDI-UHFFFAOYSA-N
OCC1OC(OC2=CC=C3C(=O)C(=COC3=C2O)C2=CC=C(O)C=C2)C(O)C1O
C20H18O9
null
null
7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
null
null
null
InChI=1S/C6H11BF3NO/c8-7(9,10)12-6-11-4-2-1-3-5-11/h6H,1-5H2
BNGGNCNTXVHJNK-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[O]=CN1CCCCC1
C6H11BF3NO
null
null
({[(piperidin-1-yl)methylidene]oxo}bis(λ²-fluoranidyl)-λ¹-boranetriiumyl)-λ²-fluoranide
null
null
null
InChI=1S/C25H31Cl2FN4O3S/c1-31-15-24(30-25(33)29-23-9-8-20(26)12-21(23)27)19(16-36(31,34)35)14-32-10-4-5-17(13-32)11-18-6-2-3-7-22(18)28/h2-3,6-9,12,17,19,24H,4-5,10-11,13-16H2,1H3,(H2,29,30,33)
BNGJUXNFBVWKMD-UHFFFAOYSA-N
CN1CC(NC(=O)NC2=C(Cl)C=C(Cl)C=C2)C(CN2CCCC(CC3=C(F)C=CC=C3)C2)C[S]1(=O)=O
C25H31Cl2FN4O3S
null
null
1-(2,4-dichlorophenyl)-3-[5-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methyl-1,1-dioxo-1λ⁶,2-thiazinan-4-yl]urea
null
null
null
InChI=1S/C49H73N11O17/c1-23(2)19-35(48(75)58-34(49(76)77)11-15-37(51)61)59-42(69)26(6)53-41(68)25(5)54-44(71)31(12-16-38(62)63)56-45(72)33(14-18-40(66)67)57-47(74)36(20-24(3)4)60-46(73)32(13-17-39(64)65)55-43(70)29(50)21-27-22-52-30-10-8-7-9-28(27)30/h7-10,22-26,29,31-36,52H,11-21,50H2,1-6H3,(H2,51,61)(H,53,68)(H,54,71...
BNGLGUDWFDDKOH-HXBDZHBWSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C49H73N11O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C76H76N12O8.Cu/c1-49-5-13-53(14-6-49)85(29-37-89)33-41-93-57-21-25-61-65(45-57)73-77-69(61)82-74-67-47-59(95-43-35-87(31-39-91)55-17-9-51(3)10-18-55)23-27-63(67)71(79-74)84-76-68-48-60(96-44-36-88(32-40-92)56-19-11-52(4)12-20-56)24-28-64(68)72(80-76)83-75-66-46-58(22-26-62(66)70(78-75)81-73)94-42-34-86(30-38-9...
BNGMWYXJKWCWLR-UHFFFAOYSA-N
CC1=CC=C(C=C1)N(CCO)CCOC1=CC2=C3N=C4C5=CC=C(OCCN(CCO)C6=CC=C(C)C=C6)C=C5C5=[N]4[Cu++]46[N-]7C(=N5)C5=CC=C(OCCN(CCO)C8=CC=C(C)C=C8)C=C5C7=NC5=[N]4C(=NC([N-]36)=C2C=C1)C1=CC(OCCN(CCO)C2=CC=C(C)C=C2)=CC=C51
C76H76CuN12O8
null
null
null
null
null
null
InChI=1S/C28H31F2N11O/c1-16(2)40(17(3)4)14-24-32-8-9-39(24)20-11-21(29)25(22(30)12-20)38-13-23-26(33-15-38)34-37-41(23)19-7-5-6-18(10-19)27-35-36-28(31)42-27/h5-12,16-17,33H,13-15H2,1-4H3,(H2,31,36)
BNGQIZWERVRWQB-UHFFFAOYSA-N
CC(C)N(CC1=NC=CN1C1=CC(F)=C(N2CNC3=C(C2)N(N=N3)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1)C(C)C
C28H31F2N11O
CC(C)N(CC1=NC=CN1C1=CC(F)=C(N2CNC3=C(C2)N(N=N3)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1)C(C)C
null
5-(3-{6-[4-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)-2,6-difluorophenyl]-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-1-yl}phenyl)-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C24H25N5O5/c25-24(9-10-29(23(24)32)19-12-26-21(19)22(31)28-33)15-5-7-16(8-6-15)34-13-14-11-20(30)27-18-4-2-1-3-17(14)18/h1-8,11,19,21,26,33H,9-10,12-13,25H2,(H,27,30)(H,28,31)
BNGQJNPAKFPMHR-UHFFFAOYSA-N
NC1(CCN(C2CNC2C(=O)NO)C1=O)C1=CC=C(OCC2=CC(=O)NC3=CC=CC=C23)C=C1
C24H25N5O5
null
null
3-(3-amino-2-oxo-3-{4-[(2-oxo-1,2-dihydroquinolin-4-yl)methoxy]phenyl}pyrrolidin-1-yl)-N-hydroxyazetidine-2-carboxamide
null
null
null
InChI=1S/C22H26N2O/c23-21(25)13-15-22-14-7-6-12-20(22)24(16-17-8-2-1-3-9-17)19-11-5-4-10-18(19)22/h1-5,8-11,20H,6-7,12-16H2,(H2,23,25)/t20-,22+/m0/s1
BNHFJNIQPYBEOE-HJWBXKIQSA-N
[H][C@]12CCCC[C@@]1(CCC(N)=O)C1=CC=CC=C1N2CC1=CC=CC=C1
C22H26N2O
null
null
3-[(4aR,9aS)-9-benzyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-4a-yl]propanamide
null
null
null
InChI=1S/C33H37N5O6/c1-5-7-21-41-26-16-18-28(19-17-26)44-27-14-12-24(13-15-27)31(38-42-22-20-34)30(6-2)36-43-23-25-10-8-9-11-29(25)32(37-40-4)33(39)35-3/h8-19H,5-7,21-23H2,1-4H3,(H,35,39)/b36-30+,37-32+,38-31+
BNHGAKHVXCCZIM-LUWWINFPSA-N
CCCCOC1=CC=C(OC2=CC=C(C=C2)\C(=N/OCC#N)\C(\CC)=N\OCC2=C(C=CC=C2)C(=N/OC)\C(=O)NC)C=C1
C33H37N5O6
CCCCOC1=CC=C(OC2=CC=C(C=C2)C(=NOCC#N)C(CC)=NOCC2=C(C=CC=C2)C(=NOC)C(=O)NC)C=C1
null
(2E)-2-{2-[(3E,5E)-5-[4-(4-butoxyphenoxy)phenyl]-8-cyano-4-ethyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C20H24FN5O2/c1-12-16(10-17(22-12)28-11-21)14-7-6-8-15(9-14)23-19(27)18-13(2)24-26(25-18)20(3,4)5/h6-10,22H,11H2,1-5H3,(H,23,27)
BNHGZMQELXAOKD-UHFFFAOYSA-N
CC1=C(C=C(N1)OCF)C1=CC(NC(=O)C2=NN(N=C2C)C(C)(C)C)=CC=C1
C20H24FN5O2
null
null
2-tert-butyl-N-{3-[5-(fluoromethoxy)-2-methyl-1H-pyrrol-3-yl]phenyl}-5-methyl-2H-1,2,3-triazole-4-carboxamide
null
null
null
InChI=1S/C10H6BrNO3/c11-7-2-1-6(5-8(7)13)12-9(14)3-4-10(12)15/h1-5,13H
BNHIJOUEQAYFGL-UHFFFAOYSA-N
OC1=C(Br)C=CC(=C1)N1C(=O)C=CC1=O
C10H6BrNO3
OC1=C(Br)C=CC(=C1)N1C(=O)C=CC1=O
null
1-(4-bromo-3-hydroxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C42H51FN2O8/c1-24(2)19-21-45(42(49)53-41(26(5)6)52-36(47)18-17-35(44)46)32-14-11-30(12-15-32)38-28(8)27(7)37(29(9)39(38)40(48)50-10)31-13-16-34(33(43)23-31)51-22-20-25(3)4/h11-16,19-20,23,26,41H,17-18,21-22H2,1-10H3,(H2,44,46)
BNHNOZTXWREBFS-UHFFFAOYSA-N
COC(=O)C1=C(C(C)=C(C)C(=C1C)C1=CC(F)=C(OCC=C(C)C)C=C1)C1=CC=C(C=C1)N(CC=C(C)C)C(=O)OC(OC(=O)CCC(N)=O)C(C)C
C42H51FN2O8
null
null
methyl 4'-[({1-[(3-carbamoylpropanoyl)oxy]-2-methylpropoxy}carbonyl)(3-methylbut-2-en-1-yl)amino]-4-{3-fluoro-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,5,6-trimethyl-[1,1'-biphenyl]-2-carboxylate
null
null
null
InChI=1S/C54H36N2S/c1-3-12-37(13-4-1)38-22-27-44(28-23-38)55(46-31-33-54-50(36-46)48-19-8-10-21-53(48)57-54)45-29-24-39(25-30-45)40-14-11-15-41(34-40)42-26-32-52-49(35-42)47-18-7-9-20-51(47)56(52)43-16-5-2-6-17-43/h1-36H
BNHPWWPLLAUIQT-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC(=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C54H36N2S
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC(=CC=C4)C5=CC6=C(C=C5)N(C7=CC=CC=C76)C8=CC=CC=C8)C9=CC1=C(C=C9)SC2=CC=CC=C21
N-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
N-{[1,1'-biphenyl]-4-yl}-N-[3'-(9-phenyl-9H-carbazol-3-yl)-[1,1'-biphenyl]-4-yl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
{"us":1}
null
InChI=1S/C20H13F5N8O3S/c1-31-19(34)33(30-29-31)13-3-2-4-15(37-20(23,24)25)11(13)10-35-16-6-8-32(28-16)17-12(9-26)27-7-5-14(17)36-18(21)22/h2-8,18H,10H2,1H3
BNHSXZIAPXRYKJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N=CC=C2OC(F)F)C#N)C(SC(F)(F)F)=CC=C1
C20H13F5N8O3S
null
null
4-(difluoromethoxy)-3-(3-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-[(trifluoromethyl)sulfanyl]phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C11H11ClO4S/c1-8(13)6-11(12)9-4-3-5-10(7-9)16-17(2,14)15/h3-7H,1-2H3/b11-6-
BNHUFFQYKBQSDR-WDZFZDKYSA-N
CC(=O)\C=C(/Cl)C1=CC(O[S](C)(=O)=O)=CC=C1
C11H11ClO4S
null
null
3-[(1Z)-1-chloro-3-oxobut-1-en-1-yl]phenyl methanesulfonate
null
null
null
InChI=1S/C26H33F2NOS2/c1-5-7-9-19(3)25(8-6-2)32-26(29-22-10-12-23(30-4)13-11-22)14-15-31-24-17-20(27)16-21(28)18-24/h10-19,25H,5-9H2,1-4H3/b15-14+,29-26?
BNHVFICTSTYPCF-VAJOVCRWSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC(F)=CC(F)=C1)=NC1=CC=C(OC)C=C1
C26H33F2NOS2
null
null
(2E)-3-[(3,5-difluorophenyl)sulfanyl]-N-(4-methoxyphenyl)-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H23NO2S/c1-15-7-10-19(11-8-15)23(21,22)20-12-4-3-5-17-13-16(2)6-9-18(17)14-20/h6-11,13H,3-5,12,14H2,1-2H3
BNICHMDKLMNELT-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC3=C(C2)C=CC(=C3)C
C19H23NO2S
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC3=C(C2)C=CC(=C3)C
8-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-2-benzazocine
8-methyl-2-(4-methylbenzenesulfonyl)-1,2,3,4,5,6-hexahydro-2-benzazocine
{"alternativeParents":["CHEMONTID:0004007","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004518","intermediateNodes":["CHEMONTID:0003276","CHEMONTID:0004517"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C13H18N.BrH/c1-11-4-5-12-9-14(6-2-3-7-14)10-13(12)8-11;/h4-5,8H,2-3,6-7,9-10H2,1H3;1H/q+1;/p-1
BNIOTVVNFUOYBI-UHFFFAOYSA-M
[Br-].CC1=CC=C2C[N+]3(CCCC3)CC2=C1
C13H18BrN
null
null
6-methyl-1,3-dihydro-2λ⁵-spiro[isoindole-2,1'-pyrrolidin]-2-ylium bromide
null
null
null
InChI=1S/C48H32N6.Zn/c1-53-29-25-33(26-30-53)13-15-37-39-17-21-43(49-39)47(35-9-5-3-6-10-35)45-23-19-41(51-45)38(16-14-34-27-31-54(2)32-28-34)42-20-24-46(52-42)48(36-11-7-4-8-12-36)44-22-18-40(37)50-44;/h3-12,17-32H,1-2H3;/q;+2
BNIQCBAVZJMOJD-UHFFFAOYSA-N
C[N+]1=CC=C(C=C1)C#CC1=C2C=CC3=[N]2[Zn++]24[N-]5C1=CC=C5C(=C1C=CC(C(C#CC5=CC=[N+](C)C=C5)=C5C=CC([N-]25)=C3C2=CC=CC=C2)=[N]41)C1=CC=CC=C1 |c:3,5,10,12,14,22,27,38,42,52,54,62,64,t:1,20,25,33,35,40,47,50,56,60,(25.15,7.96,;23.61,7.96,;22.84,6.62,;21.3,6.62,;20.53,7.96,;21.3,9.29,;22.84,9.29,;18.99,7.96,;17.45,7.96,;15.9...
C48H32N6Zn
C[N+]1=CC=C(C=C1)C#CC1=C2C=CC3=[N]2[Zn++]24[N-]5C1=CC=C5C(=C1C=CC(C(C#CC5=CC=[N+](C)C=C5)=C5C=CC([N-]25)=C3C2=CC=CC=C2)=[N]41)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C12H24O2/c1-4-5-7-10(2)11-8-6-9-12(13-3)14-11/h10-12H,4-9H2,1-3H3/t10-,11+,12-/m1/s1
BNISLVTYOHVGNS-XMXUMIDESA-N
[H][C@]1(CCC[C@H](OC)O1)[C@H](C)CCCC
C12H24O2
[H]C1(CCCC(OC)O1)C(C)CCCC
null
(2S,6R)-2-[(2R)-hexan-2-yl]-6-methoxyoxane
null
null
null
InChI=1S/C14H18O/c1-3-9-11-7-5-6-8-12(11)10(4-2)14-13(9)15-14/h5-10,13-14H,3-4H2,1-2H3
BNIWHGBSKKZVRY-UHFFFAOYSA-N
CCC1C2C(O2)C(C3=CC=CC=C13)CC
C14H18O
CCC1C2C(O2)C(C3=CC=CC=C13)CC
2,7-diethyl-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene
2,7-diethyl-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene
null
{"gb":1}
null
InChI=1S/C20H20N6OS/c1-13-8-14(2)26-18(9-13)23-20(24-26)28-12-19-22-16(10-25(19)11-17(21)27)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,21,27)
BNIXKMNUVFEKCH-UHFFFAOYSA-N
CC1=CC2=NC(=NN2C(=C1)C)SCC3=NC(=CN3CC(=O)N)C4=CC=CC=C4
C20H20N6OS
Cc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3CC(N)=O)nc2c1
2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)sulfanylmethyl]-4-phenylimidazol-1-yl]acetamide
2-{2-[({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl}sulfanyl)methyl]-4-phenyl-1H-imidazol-1-yl}acetamide
{"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0002629","CHEMONTID:0004152","CHEMONTID:0003863","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"cn":1,"ep":2,"in":1,"jp":2,"us":5,"wo":1}
null
InChI=1S/C28H26N4O3S2/c33-27(30-31-28(36)29-25-14-8-3-9-15-25)24-16-18-26(19-17-24)37(34,35)32(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,33)(H2,29,31,36)
BNIXWPHMOSSLAH-UHFFFAOYSA-N
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)NNC(=S)NC4=CC=CC=C4
C28H26N4O3S2
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)NNC(=S)NC4=CC=CC=C4
1-[[4-(dibenzylsulfamoyl)benzoyl]amino]-3-phenylthiourea
4-(dibenzylsulfamoyl)-N-[(phenylcarbamothioyl)amino]benzamide
{"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0001585","CHEMONTID:0001207","CHEMONTID:0003137","CHEMONTID:0001165","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
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null
InChI=1S/C17H18O7S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-23H,3-4H2/t15-,16+,17-/m0/s1
BNJBYQFQHGYLDZ-BBWFWOEESA-N
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O)O)O
C17H18O7S
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCO)O)O)O
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-(2-hydroxyethylsulfanyl)-3,4-dihydro-2H-chromene-3,5,7-triol
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2-hydroxyethyl)sulfanyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
{"alternativeParents":["CHEMONTID:0002915","CHEMONTID:0002914","CHEMONTID:0002989","CHEMONTID:0002992","CHEMONTID:0002993","CHEMONTID:0003410","CHEMONTID:0000135","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0001661","CHEMONTID:0003862","CHEMONTID:0004140","CHEMONTID:000228...
null
null
InChI=1S/C18H17NO4/c1-2-22-18(21)15(16(20)12-7-4-3-5-8-12)14-11-23-17-13(14)9-6-10-19-17/h3-11,15-16,20H,2H2,1H3/t15-,16-/m0/s1
BNJFGAKIRMZBCD-HOTGVXAUSA-N
CCOC(=O)[C@@H](C1=COC2=C1C=CC=N2)[C@H](C3=CC=CC=C3)O
C18H17NO4
CCOC(=O)C(C1=COC2=C1C=CC=N2)C(C3=CC=CC=C3)O
ethyl (2S,3R)-2-furo[2,3-b]pyridin-3-yl-3-hydroxy-3-phenylpropanoate
ethyl (2S,3R)-2-{furo[2,3-b]pyridin-3-yl}-3-hydroxy-3-phenylpropanoate
{"alternativeParents":["CHEMONTID:0001713","CHEMONTID:0000324","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000027...
null
null
InChI=1S/C19H38O9.C6H3N3O7.Rb/c1-20-3-5-25-15-19(16-26-6-4-21-2)17-27-13-11-23-9-7-22-8-10-24-12-14-28-18-19;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3-18H2,1-2H3;1-2,10H;/q;;+1/p-1
BNJIQRBVWMTOMJ-UHFFFAOYSA-M
[O-]C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.COCCOCC1(COCCOC)C[O]2CC[O]3CC[O]4CC[O]5CC[O](C1)[Rb+]2345
C25H40N3O16Rb
null
null
15,15-bis[(2-methoxyethoxy)methyl]-1λ³,4λ³,7λ³,10λ³,13λ³-pentaoxa-17-rubidapentacyclo[8.6.1.0⁴,¹⁷.0⁷,¹⁷.0¹³,¹⁷]heptadecan-17-ylium 2,4,6-trinitrobenzen-1-olate
null
null
null
InChI=1S/C25H25N2.2C17H22GeN.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h5-11,13-18H,1-4H3;2*6-9,11-13H,1-5H3;/q3*-1;+3
BNJJDQZDVYBYDY-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1C2=CC=CC=C2[N]2=C1C1=CC=CC=[C-]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC(C(C)C)=C(C=[N]14)[Ge](C)(C)C.CC(C)C1=C(C=[N]2C(=C1)C1=CC=CC=[C-]31)[Ge](C)(C)C
C59H69Ge2IrN4
null
null
null
null
null
null
InChI=1S/C15H17NO2/c1-8(2)11-6-14-13(5-9(11)3)12(10(4)17)7-15(18)16-14/h5-8H,1-4H3,(H,16,18)
BNJSPFILGZIVHD-UHFFFAOYSA-N
CC1=CC2=C(C=C1C(C)C)NC(=O)C=C2C(=O)C
C15H17NO2
CC1=CC2=C(C=C1C(C)C)NC(=O)C=C2C(=O)C
4-acetyl-6-methyl-7-propan-2-yl-1H-quinolin-2-one
4-acetyl-6-methyl-7-(propan-2-yl)-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C13H10ClN7O4/c1-20-13(24-2)18-11(19-20)10-8(3-4-9(14)17-10)25-12-15-5-7(6-16-12)21(22)23/h3-6H,1-2H3
BNJWPFRTIBTDNB-UHFFFAOYSA-N
COC1=NC(=NN1C)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=CC(Cl)=N1
C13H10ClN7O4
null
null
2-{[6-chloro-2-(5-methoxy-1-methyl-1H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
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