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chemical-structure

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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/C55H53O8P/c56-50-33-46-32-45-28-16-17-29-47(45)48(46)34-49(50)52-54(59-36-41-20-8-2-9-21-41)55(60-37-42-22-10-3-11-23-42)53(58-35-40-18-6-1-7-19-40)51(63-52)30-31-64(57,61-38-43-24-12-4-13-25-43)62-39-44-26-14-5-15-27-44/h1-29,33-34,51-56H,30-32,35-39H2/t51-,52?,53-,54-,55+/m1/s1
BCWWYIOFPSQHRQ-GVXPXCAVSA-N
OC1=C(C=C2C(CC3=CC=CC=C23)=C1)C1O[C@H](CC[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1
C55H53O8P
OC1=C(C=C2C(CC3=CC=CC=C23)=C1)C1OC(CCP(=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
dibenzyl {2-[(2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-(2-hydroxy-9H-fluoren-3-yl)oxan-2-yl]ethyl}phosphonate
null
null
null
InChI=1S/C20H15ClF3N3O2/c1-11-13(7-25)4-14(9-27-11)16(8-26)15(6-20(28)29-10-19(23)24)12-2-3-17(21)18(22)5-12/h2-5,9,15-16,19H,6,10H2,1H3/t15-,16+/m1/s1
BCWYICWDQDXSHW-REIYMHPCSA-N
CC1=NC=C(C=C1C#N)[C@H](C#N)[C@H](CC(=O)OCC(F)F)C1=CC(F)=C(Cl)C=C1
C20H15ClF3N3O2
null
null
2,2-difluoroethyl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C17H16F3IN2OS/c1-2-16(11-6-8-12(9-7-11)25-17(18,19)20)23-24-10-13-14(21)4-3-5-15(13)22/h3-9H,2,10,22H2,1H3
BCXBIXIAYDTOCT-UHFFFAOYSA-N
CCC(=NOCC1=C(I)C=CC=C1N)C1=CC=C(SC(F)(F)F)C=C1
C17H16F3IN2OS
null
null
3-iodo-2-({[(1-{4-[(trifluoromethyl)sulfanyl]phenyl}propylidene)amino]oxy}methyl)aniline
null
null
null
InChI=1S/C61H44N2Si/c1-61(2)54-28-16-14-26-49(54)50-36-33-43(40-55(50)61)63-56-29-17-15-27-51(56)52-37-38-53-58-48-25-13-12-18-41(48)30-39-57(58)62(60(53)59(52)63)42-31-34-47(35-32-42)64(44-19-6-3-7-20-44,45-21-8-4-9-22-45)46-23-10-5-11-24-46/h3-40H,1-2H3/i3D,4D,6D,7D,8D,9D,19D,20D,21D,22D
BCXKGDDBBGBQJU-JVGNHGPWSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])[Si](C1=CC=CC=C1)(C1=CC=C(C=C1)N1C2=CC=C3C=CC=CC3=C2C2=CC=C3C4=CC=CC=C4N(C3=C12)C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
C61H44N2Si
null
null
15-(9,9-dimethyl-9H-fluoren-2-yl)-12-(4-{phenylbis[(2,3,4,5,6-²H₅)phenyl]silyl}phenyl)-12,15-diazahexacyclo[11.11.0.0²,¹¹.0³,⁸.0¹⁴,²².0¹⁶,²¹]tetracosa-1(24),2,4,6,8,10,13,16,18,20,22-undecaene
null
null
null
InChI=1S/C13H15BrN4O3S/c1-8-5-6-9(10(14)11(8)22(4,20)21)12(19)17(2)13-15-7-16-18(13)3/h5-7H,1-4H3
BCXLMDUXVMZKAM-UHFFFAOYSA-N
CN(C(=O)C1=C(Br)C(=C(C)C=C1)[S](C)(=O)=O)C1=NC=NN1C
C13H15BrN4O3S
null
null
2-bromo-3-methanesulfonyl-N,4-dimethyl-N-(1-methyl-1H-1,2,4-triazol-5-yl)benzamide
null
null
null
InChI=1S/C48H30S/c1-2-13-31(14-3-1)33-17-10-18-34(29-33)35-27-28-42-45(30-35)49-44-26-12-25-43(48(42)44)47-40-22-8-6-20-38(40)46(39-21-7-9-23-41(39)47)37-24-11-16-32-15-4-5-19-36(32)37/h1-30H
BCXLQEGMRKTXHX-UHFFFAOYSA-N
S1C2=CC=CC(=C2C2=CC=C(C=C12)C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
C48H30S
null
null
11-{[1,1'-biphenyl]-3-yl}-3-[10-(naphthalen-1-yl)anthracen-9-yl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C22H23ClFNO7/c1-22(2,21(29)31-9-8-30-3)32-20(28)14-10-17(16(24)11-15(14)23)25-18(26)12-6-4-5-7-13(12)19(25)27/h10-11H,4-9H2,1-3H3
BCXMFMQXJFVNAL-UHFFFAOYSA-N
COCCOC(=O)C(C)(C)OC(=O)C1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O
C22H23ClFNO7
null
null
2-methoxyethyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorobenzoyloxy]-2-methylpropanoate
null
null
null
InChI=1S/C31H34N4O6/c1-20-13-11-12-16-25(20)23(4)34-35(29-32-21(2)19-22(3)33-29)30(38)40-28(27(37)41-31(5,6)7)39-26(36)18-17-24-14-9-8-10-15-24/h8-19,28H,1-7H3/b18-17+,34-23+
BCXQXOCOJSYMFY-KGEKLHMBSA-N
C\C(=N/N(C(=O)OC(OC(=O)\C=C\C1=CC=CC=C1)C(=O)OC(C)(C)C)C1=NC(C)=CC(C)=N1)C1=C(C)C=CC=C1
C31H34N4O6
CC(=NN(C(=O)OC(OC(=O)C=CC1=CC=CC=C1)C(=O)OC(C)(C)C)C1=NC(C)=CC(C)=N1)C1=C(C)C=CC=C1
null
2-(tert-butoxy)-1-{[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(1E)-1-(2-methylphenyl)ethylidene]hydrazinecarbonyl]oxy}-2-oxoethyl (2E)-3-phenylprop-2-enoate
null
null
null
InChI=1S/C19H15Cl2N5O4/c1-25-19(27)26(24-23-25)16-4-2-3-15(21)14(16)10-29-18-22-17(11-30-18)28-9-12-5-7-13(20)8-6-12/h2-8,11H,9-10H2,1H3
BCXWRJQVLIMVSR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(OCC3=CC=C(Cl)C=C3)=CO2)C(Cl)=CC=C1
C19H15Cl2N5O4
null
null
1-{3-chloro-2-[({4-[(4-chlorophenyl)methoxy]-1,3-oxazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H15F2N3O3/c1-5-11-9-14(24-15(10-11)27-4)19-25-17(12-7-6-8-13(22)16(12)23)18-20(26-19)29-21(2,3)28-18/h1,6-10H,2-4H3
BCXWXDXFMRADEX-UHFFFAOYSA-N
COC1=NC(=CC(=C1)C#C)C1=NC(=C2OC(C)(C)OC2=N1)C1=C(F)C(F)=CC=C1
C21H15F2N3O3
null
null
2-[7-(2,3-difluorophenyl)-2,2-dimethyl-2H-[1,3]dioxolo[4,5-d]pyrimidin-5-yl]-4-ethynyl-6-methoxypyridine
null
null
null
InChI=1S/C23H19N2O5PS3.3Na/c1-23(2)19(25-21(34-23)20-24-17-10-8-15(26)12-18(17)33-20)22(30-31(27,28)29)32-16-9-7-13-5-3-4-6-14(13)11-16;;;/h3-12,26H,1-2H3,(H2,27,28,29);;;/b22-19-;;;
BCXYEAGCNHEKEN-AWLRYRRCSA-N
CC1(C)SC(=N\C1=C(\O[P](O)(O)=O)SC1=CC2=C(C=CC=C2)C=C1)C1=NC2=CC=C(O)C=C2S1.[Na].[Na].[Na]
C23H19N2Na3O5PS3
null
null
{[(4Z)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4,5-dihydro-1,3-thiazol-4-ylidene](naphthalen-2-ylsulfanyl)methoxy}phosphonic acid trisodium
null
null
null
InChI=1S/C24H28N4O3.ClH/c1-15(25-23(30)20-12-11-17-8-4-6-10-19(17)26-20)22(29)27-21-18-9-5-3-7-16(18)13-14-28(2)24(21)31;/h3-10,15,20-21,26H,11-14H2,1-2H3,(H,25,30)(H,27,29);1H/t15-,20+,21-;/m0./s1
BCXZBUJTSOKCQA-AUASKDNXSA-N
Cl.C[C@H](NC(=O)[C@H]1CCC2=CC=CC=C2N1)C(=O)N[C@H]1C2=CC=CC=C2CCN(C)C1=O
C24H29ClN4O3
null
null
(2S)-N-[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]-2-{[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]formamido}propanamide hydrochloride
null
null
null
InChI=1S/C33H59N9O16/c1-10(35-29(53)20(14(5)44)39-26(50)11(2)37-31(55)22(16(7)46)41-28(52)19(34)13(4)43)25(49)38-21(15(6)45)30(54)36-12(3)27(51)40-23(17(8)47)32(56)42-24(18(9)48)33(57)58/h10-24,43-48H,34H2,1-9H3,(H,35,53)(H,36,54)(H,37,55)(H,38,49)(H,39,50)(H,40,51)(H,41,52)(H,42,56)(H,57,58)/t10-,11-,12-,13+,14+,15+,1...
BCYAECPQPBJPDD-BHEPAIFDSA-N
C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C33H59N9O16
null
null
(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]propanamido]-3-hydroxybutanamido]propanamido]-3-hydroxybutanamido]propanamido]-3-hydroxybutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C51H56N8O5/c1-3-4-5-6-13-25-48(61)64-44-28-26-38(27-29-44)30-46-50(62)57(33-42-23-16-22-41-21-14-15-24-45(41)42)37(2)49-58(46)47(60)36-56(59(49)51(63)52-31-39-17-9-7-10-18-39)35-43-34-55(54-53-43)32-40-19-11-8-12-20-40/h7-12,14-24,26-29,34,37,46,49H,3-6,13,25,30-33,35-36H2,1-2H3,(H,52,63)/t37-,46-,49-/m0/s1
BCYANXVUUCCOGP-MFZRWSQHSA-N
[H][C@]12[C@H](C)N(CC3=CC=CC4=C3C=CC=C4)C(=O)[C@H](CC3=CC=C(OC(=O)CCCCCCC)C=C3)N1C(=O)CN(CC1=CN(CC3=CC=CC=C3)N=N1)N2C(=O)NCC1=CC=CC=C1
C51H56N8O5
null
null
4-{[(6S,9S,9aS)-2-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-1-(benzylcarbamoyl)-9-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxo-octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenyl octanoate
null
null
null
InChI=1S/C55H94N16O19/c1-26(2)16-35(63-42(76)22-60-47(81)33(12-10-11-15-56)64-45(79)29(7)57)49(83)69-39(23-72)53(87)71-44(31(9)74)54(88)68-38(19-32-20-58-25-61-32)52(86)65-34(13-14-43(77)78)48(82)59-21-41(75)62-30(8)46(80)66-36(17-27(3)4)50(84)67-37(18-28(5)6)51(85)70-40(24-73)55(89)90/h20,25-31,33-40,44,72-74H,10-19,2...
BCYINRNJCIOZRS-IXNDRZQJSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
C55H94N16O19
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]ca...
null
null
null
InChI=1S/C26H27N3O4S/c1-17(20-5-6-20)28-24-11-10-23(14-22(24)9-12-25(28)30)29(26(31)21-7-8-21)34(32,33)16-19-4-2-3-18(13-19)15-27/h2-4,10-11,13-14,17,20-21H,5-9,12,16H2,1H3
BCYJLJANVMOZFC-UHFFFAOYSA-N
CC(C1CC1)N1C(=O)CCC2=CC(=CC=C12)N(C(=O)C1CC1)[S](=O)(=O)CC1=CC(=CC=C1)C#N
C26H27N3O4S
CC(C1CC1)N1C(=O)CCC2=CC(=CC=C12)N(C(=O)C1CC1)S(=O)(=O)CC1=CC(=CC=C1)C#N
null
N-[(3-cyanophenyl)methanesulfonyl]-N-[1-(1-cyclopropylethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C12H16O3/c1-3-4-10-9(5-7-11(10)13)6-8-12(14)15-2/h1,9-10H,4-8H2,2H3/t9-,10+/m1/s1
BCYJOGGTKDSPJD-NLJMKPLXSA-N
COC(=O)CC[C@H]1CCC(=O)[C@H]1CC#C
C12H16O3
COC(=O)CCC1CCC(=O)C1CC#C
null
methyl 3-[(1R,2S)-3-oxo-2-(prop-2-yn-1-yl)cyclopentyl]propanoate
null
null
null
InChI=1S/C13H12BrCl2N3S/c1-4-5-9-7(14)6-8(15)11(17-9)12-10(16)13(20-3)19(2)18-12/h4-6H,1-3H3/b5-4-
BCYKMSIWNIEXRZ-PLNGDYQASA-N
CSC1=C(Cl)C(=NN1C)C1=C(Cl)C=C(Br)C(\C=C/C)=N1
C13H12BrCl2N3S
CSC1=C(Cl)C(=NN1C)C1=C(Cl)C=C(Br)C(C=CC)=N1
null
3-bromo-5-chloro-6-[4-chloro-1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-2-[(1Z)-prop-1-en-1-yl]pyridine
null
null
null
InChI=1S/C101H139N25O30/c1-49(2)38-73(98(154)126-37-11-16-76(126)94(150)123-75(48-127)93(149)113-65(15-10-36-109-101(106)107)84(140)115-67(39-53-17-25-58(130)26-18-53)87(143)114-66(33-34-79(136)137)86(142)122-74(99(155)156)42-56-23-31-61(133)32-24-56)121-91(147)72(45-80(138)139)118-88(144)68(40-54-19-27-59(131)28-20-54...
BCYKSCJAIPEKKP-LALQIYFRSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=...
C101H139N25O30
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]acetamido}-3-methylbutanamid...
null
null
null
InChI=1S/C22H39O2P2.BF4.Ir.H/c1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;2-1(3,4)5;;/h13-15H,1-12H3;;;/q2*-1;+2;
BCYLUHDIQCZVPL-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].[H-][Ir+3]12[C-]3=C(O[P]1(C(C)(C)C)C(C)(C)C)C=CC=C3O[P]2(C(C)(C)C)C(C)(C)C |c:6,19,21,(4.14,1.54,;5.68,1.54,;7.22,1.54,;5.68,,;5.68,3.08,;5.61,10.63,;5.49,9.1,;5.37,7.64,;6.64,6.85,;7.74,7.97,;7.05,9.34,;7.05,12.42,;7.05,13.96,;8.59,12.42,;5.51,12.42,;9.92,10.45,;10.47,9.01,;11.36,11,;9.37,11....
C22H40BF4IrO2P2
null
null
null
null
null
null
InChI=1S/C28H30F4O2/c1-3-4-8-21(24-16-13-22(18-26(24)29)27(33)34-2)17-25(19-9-6-5-7-10-19)20-11-14-23(15-12-20)28(30,31)32/h11-16,18-19H,3-10H2,1-2H3
BCYMJJBKCVVGEQ-UHFFFAOYSA-N
CCCCC(=C=C(C1CCCCC1)C1=CC=C(C=C1)C(F)(F)F)C1=C(F)C=C(C=C1)C(=O)OC
C28H30F4O2
CCCCC(=C=C(C1CCCCC1)C1=CC=C(C=C1)C(F)(F)F)C1=C(F)C=C(C=C1)C(=O)OC
null
methyl 4-{1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]hepta-1,2-dien-3-yl}-3-fluorobenzoate
null
null
null
InChI=1S/C28H26O4/c29-18-26-27(31-20-23-12-6-2-7-13-23)16-25(30-19-22-10-4-1-5-11-22)17-28(26)32-21-24-14-8-3-9-15-24/h1-17,29H,18-21H2
BCYPMIHTUVPGJG-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=CC(=C(C(=C2)OCC3=CC=CC=C3)CO)OCC4=CC=CC=C4
C28H26O4
C1=CC=C(C=C1)COC2=CC(=C(C(=C2)OCC3=CC=CC=C3)CO)OCC4=CC=CC=C4
[2,4,6-tris(phenylmethoxy)phenyl]methanol
[2,4,6-tris(benzyloxy)phenyl]methanol
null
null
null
InChI=1S/C23H22F3N5O5/c1-14(32)9-11-30-20(33)18-19(29(2)22(30)34)28-21(31(18)13-15-6-3-4-10-27-15)35-16-7-5-8-17(12-16)36-23(24,25)26/h3-8,10,12,14,32H,9,11,13H2,1-2H3
BCYQDSYIDHDWKQ-UHFFFAOYSA-N
CC(O)CCN1C(=O)N(C)C2=C(N(CC3=CC=CC=N3)C(OC3=CC(OC(F)(F)F)=CC=C3)=N2)C1=O
C23H22F3N5O5
CC(O)CCN1C(=O)N(C)C2=C(N(CC3=CC=CC=N3)C(OC3=CC(OC(F)(F)F)=CC=C3)=N2)C1=O
1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
1-(3-hydroxybutyl)-3-methyl-7-[(pyridin-2-yl)methyl]-8-[3-(trifluoromethoxy)phenoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:000...
{"jp":1,"wo":3,"us":3}
null
InChI=1S/C15H11ClNSe.ClH/c16-15-11-14(12-7-3-1-4-8-12)18-17(15)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1
BCYVTOYQDRPADR-UHFFFAOYSA-M
C1=CC=C(C=C1)C2=CC(=[N+]([Se]2)C3=CC=CC=C3)Cl.[Cl-]
C15H11Cl2NSe
C1=CC=C(C=C1)C2=CC(=[N+]([Se]2)C3=CC=CC=C3)Cl.[Cl-]
3-chloro-2,5-diphenyl-1,2-selenazol-2-ium chloride
3-chloro-2,5-diphenyl-1,2λ⁵-selenazol-2-ylium chloride
null
null
null
InChI=1S/C14H12O7/c1-6-2-4-7(5-3-6)14(20)21-13-11(18)9(16)8(15)10(17)12(13)19/h2-5,15-19H,1H3
BCYWWTKFGYZRBF-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)OC1=C(O)C(O)=C(O)C(O)=C1O
C14H12O7
null
null
2,3,4,5,6-pentahydroxyphenyl 4-methylbenzoate
null
null
null
InChI=1S/C28H27NO3S/c1-5-20-29(33(31,32)25-18-16-24(17-19-25)28(2,3)4)21-26(22-12-8-6-9-13-22)27(30)23-14-10-7-11-15-23/h1,6-19,21H,20H2,2-4H3/b26-21+
BCYXEJJMJWIKSS-YYADALCUSA-N
CC(C)(C)C1=CC=C(C=C1)[S](=O)(=O)N(CC#C)\C=C(\C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C28H27NO3S
null
null
4-tert-butyl-N-[(1E)-3-oxo-2,3-diphenylprop-1-en-1-yl]-N-(prop-2-yn-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C32H33FN4O8/c1-17-14-36(28-24(33)13-22-27(30(28)43-3)37(19-6-7-19)15-23(29(22)38)31(39)40)10-9-35(17)16-25(34-44-4)21-11-18-5-8-20(42-2)12-26(18)45-32(21)41/h5,8,11-13,15,17,19H,6-7,9-10,14,16H2,1-4H3,(H,39,40)
BCZANFCVFOITIT-UHFFFAOYSA-N
CON=C(CN1CCN(CC1C)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O)C1=CC2=CC=C(OC)C=C2OC1=O
C32H33FN4O8
null
null
1-cyclopropyl-6-fluoro-8-methoxy-7-{4-[2-(7-methoxy-2-oxo-2H-chromen-3-yl)-2-(methoxyimino)ethyl]-3-methylpiperazin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C25H17NOSe/c27-25-21-13-7-8-14-23(21)28-24-16-15-20(17-22(24)25)26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
BCZBPMHYHHALMX-UHFFFAOYSA-N
O=C1C2=CC=CC=C2[Se]C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=CC=C1
C25H17NOSe
null
null
2-(diphenylamino)-9H-selenoxanthen-9-one
null
null
null
InChI=1S/C19H16Cl2FN7O2/c1-3-11-6-13(9-23-18(11)21)28-5-4-17(24-28)31-10-14-15(20)7-12(22)8-16(14)29-19(30)27(2)25-26-29/h4-9H,3,10H2,1-2H3
BCZCSMVRRJACHJ-UHFFFAOYSA-N
CCC1=CC(=CN=C1Cl)N1C=CC(OCC2=C(C=C(F)C=C2Cl)N2N=NN(C)C2=O)=N1
C19H16Cl2FN7O2
null
null
1-[3-chloro-2-({[1-(6-chloro-5-ethylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-5-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H33FN2O4/c1-17-11-22(36-10-9-29(3,4)35)12-18(2)27(17)19-5-7-25(30)20(13-19)15-31-21-6-8-26(32-16-21)23-14-24(23)28(33)34/h5-8,11-13,16,23-24,31,35H,9-10,14-15H2,1-4H3,(H,33,34)/t23-,24-/m0/s1
BCZDTPINUKGRFH-ZEQRLZLVSA-N
CC1=CC(=CC(=C1C2=CC(=C(C=C2)F)CNC3=CN=C(C=C3)[C@H]4C[C@@H]4C(=O)O)C)OCCC(C)(C)O
C29H33FN2O4
CC1=CC(=CC(=C1C2=CC(=C(C=C2)F)CNC3=CN=C(C=C3)C4CC4C(=O)O)C)OCCC(C)(C)O
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
(1S,2S)-2-[5-({[4-fluoro-4'-(3-hydroxy-3-methylbutoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methyl}amino)pyridin-2-yl]cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C26H38INO2S/c1-29-25-21-24(27)26(30-2)20-23(25)15-17-28-16-9-4-3-5-10-18-31-19-11-14-22-12-7-6-8-13-22/h6-8,12-13,20-21,28H,3-5,9-11,14-19H2,1-2H3
BCZGYBGFDALWCB-UHFFFAOYSA-N
COC1=CC(CCNCCCCCCCSCCCC2=CC=CC=C2)=C(OC)C=C1I
C26H38INO2S
null
null
[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]({7-[(3-phenylpropyl)sulfanyl]heptyl})amine
null
null
null
InChI=1S/C50H36B2N4Se4/c1-29-5-13-33(14-6-29)53-41-25-57-21-37(41)51-38-22-58-27-43(38)55(35-17-9-31(3)10-18-35)49-45(51)47(53)48-46-50(49)56(36-19-11-32(4)12-20-36)44-28-60-24-40(44)52(46)39-23-59-26-42(39)54(48)34-15-7-30(2)8-16-34/h5-28H,1-4H3
BCZLSVZZRBPGPL-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C2=C[Se]C=C2B2C3=C[Se]C=C3N(C3=CC=C(C)C=C3)C3=C4N(C5=C[Se]C=C5B5C6=C[Se]C=C6N(C6=CC=C(C)C=C6)C(=C45)C1=C23)C1=CC=C(C)C=C1
C50H36B2N4Se4
CC1=CC=C(C=C1)N1C2=C[Se]C=C2B2C3=C[Se]C=C3N(C3=CC=C(C)C=C3)C3=C4N(C5=C[Se]C=C5B5C6=C[Se]C=C6N(C6=CC=C(C)C=C6)C(=C45)C1=C23)C1=CC=C(C)C=C1
null
3,15,18,30-tetrakis(4-methylphenyl)-6,12,21,27-tetraselena-3,15,18,30-tetraaza-9,24-diboranonacyclo[15.13.1.1²,⁹.0⁴,⁸.0¹⁰,¹⁴.0¹⁹,²³.0²⁴,³¹.0²⁵,²⁹.0¹⁶,³²]dotriaconta-1,4,7,10,13,16(32),17(31),19,22,25,28-undecaene
null
null
null
InChI=1S/C23H21Cl2F4NS2/c24-16-6-9-21(18(12-16)23(27,28)29)31-11-10-22(32-14-15-4-2-1-3-5-15)30-17-7-8-20(26)19(25)13-17/h6-13,15H,1-5,14H2/b11-10+,30-22?
BCZNCGWSFPPFGE-ABJQGVGISA-N
FC1=C(Cl)C=C(C=C1)N=C(SCC1CCCCC1)\C=C\SC1=C(C=C(Cl)C=C1)C(F)(F)F
C23H21Cl2F4NS2
null
null
(2E)-3-{[4-chloro-2-(trifluoromethyl)phenyl]sulfanyl}-N-(3-chloro-4-fluorophenyl)-1-[(cyclohexylmethyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C45H30B3NOSeTe/c1-25-23-26(2)38(27(3)24-25)46-28-13-4-8-19-34(28)49-41-32(46)17-12-18-33(41)47-29-14-5-9-20-35(29)50-43-39(47)42(49)45-40-44(43)51-36-21-10-6-15-30(36)48(40)31-16-7-11-22-37(31)52-45/h4-24H,1-3H3
BCZOAYCVGVQNGL-UHFFFAOYSA-N
CC1=CC(C)=C(B2C3=CC=CC=C3N3C4=C2C=CC=C4B2C4=CC=CC=C4OC4=C2C3=C2[Te]C3=CC=CC=C3B3C5=CC=CC=C5[Se]C4=C23)C(C)=C1
C45H30B3NOSeTe
null
null
9-(2,4,6-trimethylphenyl)-22-oxa-25-selena-39-tellura-2-aza-9,15,32-triboraundecacyclo[21.17.1.1²,¹⁰.1²⁴,³².0³,⁸.0¹⁵,⁴¹.0¹⁶,²¹.0²⁶,³¹.0³³,³⁸.0¹⁴,⁴³.0⁴⁰,⁴²]tritetraconta-1(40),3,5,7,10(43),11,13,16,18,20,23(41),24(42),26,28,30,33,35,37-octadecaene
null
null
null
InChI=1S/C13H5Br2F2N/c14-9-1-7(2-10(15)5-9)8-3-12(16)11(6-18)13(17)4-8/h1-5H
BCZQCRRXWCXVJZ-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1C#N)C1=CC(Br)=CC(Br)=C1
C13H5Br2F2N
C1=C(C=C(C=C1Br)Br)C2=CC(=C(C(=C2)F)C#N)F
4-(3,5-dibromophenyl)-2,6-difluorobenzonitrile
3',5'-dibromo-3,5-difluoro-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C16H12N2O3S/c1-3-8-17-14(19)13(11-4-6-12(21-2)7-5-11)15(20)18-9-10-22-16(17)18/h1,4-7,9-10H,8H2,2H3
BCZQYJQMLGZFMQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)[C-]1C(=O)N2C=CSC2=[N+](CC#C)C1=O
C16H12N2O3S
null
null
6-(4-methoxyphenyl)-5,7-dioxo-8-(prop-2-yn-1-yl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C23H22ClFN4O2S4/c1-5-34-22-21(33-4)15(12-35-22)13-9-16(24)19(10-17(13)25)31-11-14-18(7-6-8-20(14)32-3)29-23(30)28(2)26-27-29/h6-10,12H,5,11H2,1-4H3
BCZRGOOETIWTAW-UHFFFAOYSA-N
CCSC1=C(SC)C(=CS1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1F
C23H22ClFN4O2S4
null
null
1-[2-({2-chloro-4-[5-(ethylsulfanyl)-4-(methylsulfanyl)thiophen-3-yl]-5-fluorophenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H35N9O.Pt/c1-41(2,3)24-19-31(39-47-29-12-9-17-43-37(29)49-39)45-35(21-24)51(26-15-16-34-28(23-26)27-11-7-8-14-33(27)52-34)36-22-25(42(4,5)6)20-32(46-36)40-48-30-13-10-18-44-38(30)50-40;/h7-23H,1-6H3;/q-2;+2
BCZSVPDAPJBQKP-UHFFFAOYSA-N
CC(C)(C)C1=CC2=[N]3C(=C1)C1=NC4=NC=CC=C4[N-]1[Pt++]31[N-]3C4=CC=CN=C4N=C3C3=CC(=CC(N2C2=CC=C4OC5=CC=CC=C5C4=C2)=[N]13)C(C)(C)C |c:6,8,15,17,27,29,32,37,49,51,55,t:4,11,13,25,35,42,44,47,57,(7.68,13.76,;8.59,12.51,;9.21,13.92,;10.12,12.68,;7.97,11.1,;8.8,10.08,;8.22,8.97,;6.91,8.6,;6.22,9.86,;6.66,11.03,;5.05,9.95,;3.83...
C42H35N9OPt
null
null
null
null
null
null
InChI=1S/C16H23NO8S/c1-20-9-11-13(21-2)14(22-3)15(23-4)16(24-11)25-26-12-8-6-5-7-10(12)17(18)19/h5-8,11,13-16H,9H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
BCZVAJXRDBGAGG-YMILTQATSA-N
COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OSC2=CC=CC=C2[N+](=O)[O-])OC)OC)OC
C16H23NO8S
COCC1C(C(C(C(O1)OSC2=CC=CC=C2[N+](=O)[O-])OC)OC)OC
(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(2-nitrophenyl)sulfanyloxyoxane
(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(2-nitrophenyl)sulfanyl]oxy}oxane
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0003135","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
null
null
InChI=1S/C13H13ClFNO3/c1-3-4-8-10(12(17)19-13(8,2)18)11-9(14)5-7(15)6-16-11/h5-6,18H,3-4H2,1-2H3
BCZWQXLAGDXHGD-UHFFFAOYSA-N
CCCC1=C(C(=O)OC1(C)O)C1=C(Cl)C=C(F)C=N1
C13H13ClFNO3
null
null
3-(3-chloro-5-fluoropyridin-2-yl)-5-hydroxy-5-methyl-4-propyl-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C44H78N12O18/c1-7-22(6)32(47)41(70)53-27(17-58)39(68)52-28(18-59)40(69)55-34(21(4)5)43(72)56-33(20(2)3)42(71)50-24(11-13-30(46)61)37(66)51-26(16-57)38(67)49-25(12-14-31(62)63)36(65)48-23(10-8-9-15-45)35(64)54-29(19-60)44(73)74/h20-29,32-34,57-60H,7-19,45,47H2,1-6H3,(H2,46,61)(H,48,65)(H,49,67)(H,50,71)(H,51,66...
BCZWYQVJLBUWIG-YJAZHHIWSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
C44H78N12O18
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]butanoic acid
null
null
null
InChI=1S/C15H11N3O4S2/c1-18-15(19)14(12(7-17-18)22-24(2,20)21)11-8-23-13-4-3-9(6-16)5-10(11)13/h3-5,7-8H,1-2H3
BDACJWUPXLQYBO-UHFFFAOYSA-N
CN1N=CC(O[S](C)(=O)=O)=C(C2=CSC3=CC=C(C=C23)C#N)C1=O
C15H11N3O4S2
null
null
5-(5-cyano-1-benzothiophen-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C16H14ClF2N3O2/c1-8-4-12(17)11(9-5-13(18)15(19)21-7-9)6-10(8)14(22-24-3)16(23)20-2/h4-7H,1-3H3,(H,20,23)
BDACLKZLJQUDPK-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(=C(Cl)C=C1C)C1=CN=C(F)C(F)=C1
C16H14ClF2N3O2
null
null
2-[4-chloro-5-(5,6-difluoropyridin-3-yl)-2-methylphenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C18H18Cl2F2N2O/c1-11(9-10-12-13(19)5-3-6-14(12)20)24(23-2)18(25)17-15(21)7-4-8-16(17)22/h3-8,11,23H,9-10H2,1-2H3
BDAJCZJIRUQSHL-UHFFFAOYSA-N
CNN(C(C)CCC1=C(Cl)C=CC=C1Cl)C(=O)C1=C(F)C=CC=C1F
C18H18Cl2F2N2O
null
null
N-[4-(2,6-dichlorophenyl)butan-2-yl]-2,6-difluoro-N'-methylbenzohydrazide
null
null
null
InChI=1S/C10H10N4O3S/c1-2-3-14-5(4-6(15)18)11-7-8(14)12-10(17)13-9(7)16/h2H,1,3-4H2,(H,15,18)(H2,12,13,16,17)
BDAMKBSUDGQTLP-UHFFFAOYSA-N
SC(=O)CC1=NC2=C(NC(=O)NC2=O)N1CC=C
C10H10N4O3S
null
null
2-[2,6-dioxo-9-(prop-2-en-1-yl)-2,3,6,9-tetrahydro-1H-purin-8-yl]ethanethioic S-acid
null
null
null
InChI=1S/C37H48N4O6S.ClH/c1-23(2)30(39-29(42)21-46-28-19-13-17-25-16-11-12-18-26(25)28)35(45)47-31(27(38)20-24-14-9-8-10-15-24)34(44)41-22-48-37(6,7)32(41)33(43)40-36(3,4)5;/h8-19,23,27,30-32H,20-22,38H2,1-7H3,(H,39,42)(H,40,43);1H/t27-,30-,31-,32+;/m0./s1
BDANZPGPLKVNDG-UCXROVRQSA-N
Cl.CC(C)[C@H](NC(=O)COC1=CC=CC2=C1C=CC=C2)C(=O)O[C@@H]([C@@H](N)CC1=CC=CC=C1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
C37H49ClN4O6S
null
null
(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl (2S)-3-methyl-2-[2-(naphthalen-1-yloxy)acetamido]butanoate hydrochloride
null
null
null
InChI=1S/C26H20ClF2N5O2S/c1-33-25(35)34(32-31-33)21-4-2-3-17(20-10-26(20,28)29)19(21)12-36-22-8-7-15(9-18(22)14-5-6-14)24-23(27)16(11-30)13-37-24/h2-4,7-9,13-14,20H,5-6,10,12H2,1H3
BDAQRRIGFRXFQR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C=C(C=C1)C1=C(Cl)C(=CS1)C#N)C1CC1
C26H20ClF2N5O2S
null
null
4-chloro-5-(3-cyclopropyl-4-{[2-(2,2-difluorocyclopropyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)thiophene-3-carbonitrile
null
null
null
InChI=1S/C22H22F3N3O4/c1-4-13-10-14(17-11-20(23)27(2)26-17)8-9-19(13)32-12-16-15(21(24)25)6-5-7-18(16)28(30)22(29)31-3/h5-11,21,30H,4,12H2,1-3H3
BDASOAYGSXDQSQ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(F)F)N(O)C(=O)OC)C=CC(=C1)C1=NN(C)C(F)=C1
C22H22F3N3O4
null
null
methyl N-[3-(difluoromethyl)-2-{[2-ethyl-4-(5-fluoro-1-methyl-1H-pyrazol-3-yl)phenoxy]methyl}phenyl]-N-hydroxycarbamate
null
null
null
InChI=1S/C22H18BCl2FN2O3/c1-28(20-8-5-15(24)10-19(20)25)27-22(13-3-6-16(26)7-4-13)17-11-18-14(9-21(17)30-2)12-31-23(18)29/h3-11,29H,12H2,1-2H3
BDAUSXAUVQIATK-UHFFFAOYSA-N
COC1=C(C=C2B(O)OCC2=C1)C(=NN(C)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(F)C=C1
C22H18BCl2FN2O3
null
null
6-{[2-(2,4-dichlorophenyl)-2-methylhydrazin-1-ylidene](4-fluorophenyl)methyl}-5-methoxy-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C14H21FN3O5P/c1-8(13(19)18-9(2)24(21,22)23)17-14(20)12(16)7-10-5-3-4-6-11(10)15/h3-6,8-9,12H,7,16H2,1-2H3,(H,17,20)(H,18,19)(H2,21,22,23)/t8-,9?,12?/m0/s1
BDAVXWPWZJFJCZ-QTZUAFFRSA-N
C[C@H](NC(=O)C(N)CC1=C(F)C=CC=C1)C(=O)NC(C)[P](O)(O)=O
C14H21FN3O5P
CC(NC(=O)C(N)CC1=C(F)C=CC=C1)C(=O)NC(C)P(O)(O)=O
null
{1-[(2S)-2-[2-amino-3-(2-fluorophenyl)propanamido]propanamido]ethyl}phosphonic acid
null
null
null
InChI=1S/C17H17FN2OS/c1-11(2)14-10-13(18)8-9-15(14)19-17(22)20-16(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
BDAWOCBTRKSAHO-UHFFFAOYSA-N
CC(C)C1=C(NC(=S)NC(=O)C2=CC=CC=C2)C=CC(F)=C1
C17H17FN2OS
CC(C)C1=C(C=CC(=C1)F)NC(=S)NC(=O)C2=CC=CC=C2
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
1-benzoyl-3-[4-fluoro-2-(propan-2-yl)phenyl]thiourea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001209","CHEMONTID:0000265","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"jp":3,"cn":2,"us":5}
null
InChI=1S/C16H16N2O/c19-12-17-14-8-2-4-10-16(14)18-11-5-7-13-6-1-3-9-15(13)18/h1-4,6,8-10,12H,5,7,11H2,(H,17,19)
BDAWSFHASQJHFN-UHFFFAOYSA-N
O=CNC1=C(C=CC=C1)N1CCCC2=CC=CC=C12
C16H16N2O
C1CC2=CC=CC=C2N(C1)C3=CC=CC=C3NC=O
N-[2-(3,4-dihydro-2H-quinolin-1-yl)phenyl]formamide
N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)phenyl]formamide
{"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0001715","CHEMONTID:0004389","CHEMONTID:0003282","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002348","intermediateNodes":[...
{"ep":1,"us":1}
null
InChI=1S/C19H19ClF3N3O3/c1-3-24-17(27)18(28)25-26(2)16(13-5-4-6-14(20)11-13)12-7-9-15(10-8-12)29-19(21,22)23/h4-11,16H,3H2,1-2H3,(H,24,27)(H,25,28)
BDBAZVWRYSVENQ-UHFFFAOYSA-N
CCNC(=O)C(=O)NN(C)C(C1=CC=C(OC(F)(F)F)C=C1)C1=CC(Cl)=CC=C1
C19H19ClF3N3O3
null
null
1-{N'-[(3-chlorophenyl)[4-(trifluoromethoxy)phenyl]methyl]-N'-methylhydrazinecarbonyl}-N-ethylformamide
null
null
null
InChI=1S/C15H14/c1-2-7-11-14-13(10-6-1)15(14)12-8-4-3-5-9-12/h1-11,13-15H/t13-,14+,15+
BDBDFSJKBMSEQA-FICVDOATSA-N
[H][C@@]12C=CC=CC=C[C@]1([H])[C@H]2C1=CC=CC=C1
C15H14
null
null
(1R,8S,9S)-9-phenylbicyclo[6.1.0]nona-2,4,6-triene
null
null
null
InChI=1S/C18H31N5O9/c1-4-7(2)13(17(30)23-14(8(3)24)18(31)32)22-16(29)10(6-11(20)25)21-15(28)9(19)5-12(26)27/h7-10,13-14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32)/t7-,8+,9-,10-,13-,14-/m0/s1
BDBDJTNFSBXVPT-CKUNWJCOSA-N
null
C18H31N5O9
null
null
(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanoic acid
null
{"ca":1}
null
InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8-/m0/s1
BDBGJSXZKMTMGP-ZWGHOWJVSA-N
CC1(O[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)O)O[C@H]2O1)C
C9H12O6
CC1(OC2C3C(C(C(=O)O3)O)OC2O1)C
(1S,2R,6S,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
(1S,2R,6S,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.0²,⁶]undecan-10-one
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0001540","CHEMONTID:0001245","CHEMONTID:0001967","CHEMONTID:0001316","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001987","intermediateNodes":[...
null
null
InChI=1S/C19H16N2O3/c1-24-17-12-5-4-11-16(17)20-19(23)21-18(22)15-10-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H2,20,21,22,23)
BDBGUPDLOIDWAV-UHFFFAOYSA-N
COC1=CC=CC=C1NC(=O)NC(=O)C2=CC=CC3=CC=CC=C32
C19H16N2O3
COC1=CC=CC=C1NC(=O)NC(=O)C2=CC=CC3=CC=CC=C32
N-[(2-methoxyphenyl)carbamoyl]naphthalene-1-carboxamide
3-(2-methoxyphenyl)-1-(naphthalene-1-carbonyl)urea
null
null
null
InChI=1S/C10H17Br/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,10H,4-7H2,1-2H3
BDBHUBBRYDWZLP-UHFFFAOYSA-N
CC(C)C1CCC(CBr)=CC1
C10H17Br
CC(C)C1CCC(=CC1)CBr
1-(bromomethyl)-4-propan-2-ylcyclohexene
1-(bromomethyl)-4-(propan-2-yl)cyclohex-1-ene
null
null
null
InChI=1S/C36H42N4O6/c1-2-3-18-32(39-33(41)21-19-28-23-37-30-17-11-10-16-29(28)30)40-35(43)31(38-36(44)46-25-27-14-8-5-9-15-27)20-22-34(42)45-24-26-12-6-4-7-13-26/h4-17,23,31-32,37H,2-3,18-22,24-25H2,1H3,(H,38,44)(H,39,41)(H,40,43)/t31-,32-/m1/s1
BDBOHKXKMGFOHZ-ROJLCIKYSA-N
CCCC[C@H](NC(=O)CCC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
C36H42N4O6
CCCCC(NC(=O)CCC1=CNC2=CC=CC=C12)NC(=O)C(CCC(=O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
null
benzyl (4R)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1R)-1-[3-(1H-indol-3-yl)propanamido]pentyl]carbamoyl}butanoate
null
null
null
InChI=1S/C10H18O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h8H,4-7H2,1-3H3
BDBSDNUYCZOLGA-UHFFFAOYSA-N
CC(C)CCCC(=O)CC(=O)OC
C10H18O3
CC(C)CCCC(=O)CC(=O)OC
methyl 7-methyl-3-oxooctanoate
methyl 7-methyl-3-oxooctanoate
null
{"jp":1}
null
InChI=1S/C12H8F5N3O3S/c13-11(14,12(15,16)17)7-3-5-20(9(21)6-7)10-8(24(18,22)23)2-1-4-19-10/h1-6H,(H2,18,22,23)
BDBXOIZBSIKBKH-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=CC=C1)N1C=CC(=CC1=O)C(F)(F)C(F)(F)F
C12H8F5N3O3S
null
null
2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2H-[1,2'-bipyridine]-3'-sulfonamide
null
null
null
InChI=1S/C23H28N4O5/c1-5-16-17-19(25-18(16)22(30)31-7-3)26-23(32-13-15-11-9-8-10-12-15)27(21(17)29)14(4)20(28)24-6-2/h8-12,14,25H,5-7,13H2,1-4H3,(H,24,28)
BDCGABHFPXPDDN-UHFFFAOYSA-N
CCNC(=O)C(C)N1C(OCC2=CC=CC=C2)=NC2=C(C(CC)=C(N2)C(=O)OCC)C1=O
C23H28N4O5
null
null
ethyl 2-(benzyloxy)-5-ethyl-3-[1-(ethylcarbamoyl)ethyl]-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C24H20Cl2N2O2/c1-16-7-5-6-10-19(16)20(12-23(29)30-15-17-8-3-2-4-9-17)22(13-27)21-11-18(25)14-28-24(21)26/h2-11,14,20,22H,12,15H2,1H3/t20-,22+/m0/s1
BDCJHMUGXREUJR-RBBKRZOGSA-N
CC1=C(C=CC=C1)[C@H](CC(=O)OCC1=CC=CC=C1)[C@@H](C#N)C1=C(Cl)N=CC(Cl)=C1
C24H20Cl2N2O2
null
null
benzyl (3R,4R)-4-cyano-4-(2,5-dichloropyridin-3-yl)-3-(2-methylphenyl)butanoate
null
null
null
InChI=1S/C17H10Cl2F4N2O2/c18-13-2-1-9(20)4-11(13)10(5-15(26)27-17(22)23)12(6-24)8-3-14(19)16(21)25-7-8/h1-4,7,10,12,17H,5H2/t10-,12-/m1/s1
BDCJRGUAIJRLKK-ZYHUDNBSSA-N
FC(F)OC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(Cl)=C1)C1=C(Cl)C=CC(F)=C1
C17H10Cl2F4N2O2
null
null
difluoromethyl (3S,4S)-3-(2-chloro-5-fluorophenyl)-4-(5-chloro-6-fluoropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C15H20O/c1-4-12-13-9-7-6-8-11(13)10-15(3,16)14(12)5-2/h6-9,16H,4-5,10H2,1-3H3
BDCKBHXJKIRFLW-UHFFFAOYSA-N
CCC1=C(CC)C(C)(O)CC2=CC=CC=C12
C15H20O
null
null
3,4-diethyl-2-methyl-1,2-dihydronaphthalen-2-ol
null
null
null
InChI=1S/C18H12F4N8O3/c1-29-17(31)30(28-27-29)12-3-2-4-13(33-18(20,21)22)11(12)9-32-15-6-5-10(7-23-15)16-24-8-14(19)25-26-16/h2-8H,9H2,1H3
BDCLJBYDUCTAFY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=N2)C2=NN=C(F)C=N2)C(OC(F)(F)F)=CC=C1
C18H12F4N8O3
null
null
1-[2-({[5-(6-fluoro-1,2,4-triazin-3-yl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H14F6N2O2/c1-10-7-24-8-12(26-5-3-18)14(10)15(9-16(15,19)20)11-2-4-25-13(6-11)27-17(21,22)23/h2,4,6-8H,3,5,9H2,1H3
BDCNXBNHDACWTD-UHFFFAOYSA-N
CC1=C(C(OCCF)=CN=C1)C1(CC1(F)F)C1=CC=NC(OC(F)(F)F)=C1
C17H14F6N2O2
null
null
4-{2,2-difluoro-1-[2-(trifluoromethoxy)pyridin-4-yl]cyclopropyl}-3-(2-fluoroethoxy)-5-methylpyridine
null
null
null
InChI=1S/2C19H14N2O3S.Zn/c2*22-17-10-4-1-7-14(17)13-20-15-8-2-5-11-18(15)25-19-12-6-3-9-16(19)21(23)24;/h2*1-13,22H;/q;;+2/p-2
BDCRYBGMZQCSCX-UHFFFAOYSA-L
O=[N](=O)C1=C(C=CC=C1)[S]1C2=CC=CC=C2[N]2=CC3=CC=CC=C3[O-][Zn++]1212[O-]C3=CC=CC=C3C=[N]1C1=CC=CC=C1[S]2C1=C(C=CC=C1)[N](=O)=O |c:5,7,13,15,22,24,34,36,39,44,46,53,55,t:3,11,18,20,32,42,51,(14.45,2.85,;13.22,3.56,;11.99,2.85,;13.22,4.98,;11.89,5.75,;11.89,7.29,;13.22,8.06,;14.55,7.29,;14.55,5.75,;9.93,4.62,;9.93,3.08,;...
C38H26N4O6S2Zn
null
null
null
null
null
null
InChI=1S/C35H40Cl2N6O2/c1-22(2)41-13-15-42(16-14-41)31-10-9-29(20-30(31)37)39-34-38-12-11-32(40-34)43(21-27-19-28(36)8-7-24(27)4)35(44)45-33-25(5)17-23(3)18-26(33)6/h7-12,17-20,22H,13-16,21H2,1-6H3,(H,38,39,40)
BDCWOXGHNXYKOQ-UHFFFAOYSA-N
CC1=C(C=C(C=C1)Cl)CN(C2=NC(=NC=C2)NC3=CC(=C(C=C3)N4CCN(CC4)C(C)C)Cl)C(=O)OC5=C(C=C(C=C5C)C)C
C35H40Cl2N6O2
CC1=C(C=C(C=C1)Cl)CN(C2=NC(=NC=C2)NC3=CC(=C(C=C3)N4CCN(CC4)C(C)C)Cl)C(=O)OC5=C(C=C(C=C5C)C)C
(2,4,6-trimethylphenyl) N-[(5-chloro-2-methylphenyl)methyl]-N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
2,4,6-trimethylphenyl N-[(5-chloro-2-methylphenyl)methyl]-N-[2-({3-chloro-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)pyrimidin-4-yl]carbamate
null
{"ca":2,"us":4,"wo":2}
null
InChI=1S/C12H20O/c1-2-3-4-7-13-12-9-10-5-6-11(12)8-10/h5-6,10-12H,2-4,7-9H2,1H3/t10-,11+,12-/m1/s1
BDCWUNIVINKLTF-XMXUMIDESA-N
[H][C@]12C[C@@H](OCCCCC)[C@]([H])(C1)C=C2
C12H20O
null
null
(1R,4R,5R)-5-(pentyloxy)bicyclo[2.2.1]hept-2-ene
null
null
null
InChI=1S/C18H15Cl2N3O6S/c1-22(2)23(3)15(24)17(28-16(25)11-4-5-30-9-11)29-18(26)27-14-12(19)6-10(8-21)7-13(14)20/h4-7,9,17H,1-3H3
BDCYEMADHQSAEO-UHFFFAOYSA-N
CN(C)N(C)C(=O)C(OC(=O)OC1=C(Cl)C=C(C=C1Cl)C#N)OC(=O)C1=CSC=C1
C18H15Cl2N3O6S
null
null
{[(2,6-dichloro-4-cyanophenoxy)carbonyl]oxy}(N,N',N'-trimethylhydrazinecarbonyl)methyl thiophene-3-carboxylate
null
null
null
InChI=1S/C26H29F3N2O4/c1-3-13-33-25(32)35-24-20(4-2)21(31-23(18-9-10-18)22(24)17-7-8-17)14-30-34-15-16-5-11-19(12-6-16)26(27,28)29/h5-6,11-12,14,17-18H,3-4,7-10,13,15H2,1-2H3
BDCZQAZYNKCKPU-UHFFFAOYSA-N
CCCOC(=O)OC1=C(CC)C(C=NOCC2=CC=C(C=C2)C(F)(F)F)=NC(C2CC2)=C1C1CC1
C26H29F3N2O4
CCCOC(=O)OC1=C(CC)C(C=NOCC2=CC=C(C=C2)C(F)(F)F)=NC(C2CC2)=C1C1CC1
null
2,3-dicyclopropyl-5-ethyl-6-[({[4-(trifluoromethyl)phenyl]methoxy}imino)methyl]pyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C59H104N22O19S6/c1-28(46(88)66-21-43(84)71-30(3)49(91)79-40(27-104)58(100)78-37(14-18-106-7)56(98)80-38(25-102)53(95)69-23-45(86)87)73-54(96)35(12-10-16-64-59(62)63)76-50(92)32(5)72-47(89)31(4)74-57(99)39(26-103)81-55(97)36(13-17-105-6)77-48(90)29(2)70-42(83)20-65-41(82)19-68-52(94)34(11-8-9-15-60)75-44(85)22-...
BDDFRTWVXLBNDU-HQMXPTEPSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
C59H104N22O19S6
null
null
2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-{2-[(2R)-2-amino-3-sulfanylpropanamido]acetamido}hexanamido]acetamido}acetamido)propanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]propanamido]propanamido]-5-carbamimidamidopentanamido]propan...
null
null
null
InChI=1S/C27H23ClF3N5O3/c1-35-27(37)36(34-33-35)23-8-4-7-21(28)20(23)15-38-24-12-11-17(13-22(24)29)25(16-9-10-16)32-39-14-18-5-2-3-6-19(18)26(30)31/h2-8,11-13,16,26H,9-10,14-15H2,1H3
BDDJOFISPYPATP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=C(C=CC=C2)C(F)F)C2CC2)C(Cl)=CC=C1
C27H23ClF3N5O3
null
null
1-[3-chloro-2-({4-[cyclopropyl({[2-(difluoromethyl)phenyl]methoxy}imino)methyl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H13BrF6N4O2/c24-17-10-13(34-19(7-8-32-34)36-22(26)27)11-31-20(17)15-9-12(25)5-6-18(15)33-21(35)14-3-1-2-4-16(14)23(28,29)30/h1-11,22H,(H,33,35)
BDDKVMFOSKDUKN-UHFFFAOYSA-N
FC(F)OC1=CC=NN1C1=CC(Br)=C(N=C1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC(F)=C1
C23H13BrF6N4O2
null
null
N-(2-{3-bromo-5-[5-(difluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}-4-fluorophenyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C98H106N10O12S/c1-6-67(4)88(105-89(113)79(99)62-68-54-56-78(120-5)57-55-68)94(118)101-80(58-59-85(109)106-96(69-35-16-7-17-36-69,70-37-18-8-19-38-70)71-39-20-9-21-40-71)91(115)102-82(63-86(110)107-97(72-41-22-10-23-42-72,73-43-24-11-25-44-73)74-45-26-12-27-46-74)92(116)104-83(95(119)108-60-34-53-84(108)93(117)...
BDDNUACQXGEVBF-CRDZBZHOSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(OC)C=C1)C(=O)N[C@@H](CCC(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N[C@@H](CC(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N[C@@H](CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O
C98H106N10O12S
null
null
2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-(4-methoxyphenyl)propanamido]-3-methylpentanamido]-4-[(triphenylmethyl)carbamoyl]butanamido]-3-[(triphenylmethyl)carbamoyl]propanamido]-3-[(triphenylmethyl)sulfanyl]propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetic acid
null
null
null
InChI=1S/C14H10N2O/c15-7-11-12(16)5-6-13-14(11)10-4-2-1-3-9(10)8-17-13/h1-6H,8,16H2
BDDQAGMXDYPLOT-UHFFFAOYSA-N
C1C2=CC=CC=C2C3=C(O1)C=CC(=C3C#N)N
C14H10N2O
C1C2=CC=CC=C2C3=C(O1)C=CC(=C3C#N)N
2-amino-6H-benzo[c]chromene-1-carbonitrile
2-amino-6H-benzo[c]chromene-1-carbonitrile
{"alternativeParents":["CHEMONTID:0003411","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002817","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass...
{"cn":1,"us":5}
null
InChI=1S/C29H33NO4/c1-2-25-27(30)29(33-20-24-16-10-5-11-17-24)28(32-19-23-14-8-4-9-15-23)26(34-25)21-31-18-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21,30H2/t25?,26-,27?,28+,29-/m1/s1
BDDQSLUQASBRCJ-NCCIBPGCSA-N
NC1C(O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1)C=C
C29H33NO4
null
null
(4R,5R,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-ethenyloxan-3-amine
null
null
null
InChI=1S/C21H13F8NS/c1-31-17-11-30-10-14(12-5-3-2-4-6-12)18(17)19(23,24)13-7-8-15(16(22)9-13)20(25,26)21(27,28)29/h2-11H,1H3
BDDUGYWOWBTDLV-UHFFFAOYSA-N
CSC1=C(C(=CN=C1)C1=CC=CC=C1)C(F)(F)C1=CC(F)=C(C=C1)C(F)(F)C(F)(F)F
C21H13F8NS
null
null
4-{difluoro[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl}-3-(methylsulfanyl)-5-phenylpyridine
null
null
null
InChI=1S/C44H38N4O6/c49-39-17-5-7-19(41(39)51)35-27-13-29-37-21-9-10-22(44(54)43(21)53)38(37)30(48-29)14-28-36-20-8-6-18(40(50)42(20)52)34(36)26(47-28)12-24-32-16-2-1-15(3-4-16)31(32)23(45-24)11-25(46-27)33(17)35/h1-2,11-22,46-47,49-54H,3-10H2/b23-11?,24-12?,25-11?,26-12?,27-13?,28-14?,29-13-,30-14?
BDDUSHOSHCBWSF-HBCZUDBGSA-N
OC1=C(O)C2CCC1C1=C2C2=CC3=N\C(=C/C4=C5C6CCC(C5=C(N4)C=C4N=C(C=C1N2)C1=C4C2CCC1C=C2)C(O)=C6O)C1=C3C2CCC1C(O)=C2O
C44H38N4O6
null
null
39,40,43,46-tetraazatridecacyclo[32.2.2.2⁷,¹⁰.2¹⁶,¹⁹.2²⁵,²⁸.1³,³².1⁵,¹².1¹⁴,²¹.1²³,³⁰.0²,³³.0⁶,¹¹.0¹⁵,²⁰.0²⁴,²⁹]octatetraconta-2(33),3,5,8,11,13,15(20),17,21(43),22,24(29),26,30,32(39),35-pentadecaene-8,9,17,18,26,27-hexol
null
null
null
InChI=1S/C26H29FN4O4S/c1-3-30-22(9-11-29-30)35-25(33)21-16-28-23(20-14-18(27)8-7-17(20)2)31(24(21)32)19-6-4-5-10-26(15-19)34-12-13-36-26/h7-9,11,14,16,19H,3-6,10,12-13,15H2,1-2H3
BDDWXIJAEFNCFL-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCCCC3(C2)OCCS3)C1=O)C1=C(C)C=CC(F)=C1
C26H29FN4O4S
null
null
1-ethyl-1H-pyrazol-5-yl 2-(5-fluoro-2-methylphenyl)-1-{1-oxa-4-thiaspiro[4.6]undecan-7-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C45H72N10O15S/c1-8-23(4)35(47)43(67)50-28(16-17-71-7)39(63)49-27(14-15-34(59)60)38(62)48-24(5)37(61)54-32(21-56)42(66)55-36(25(6)57)44(68)52-30(20-33(46)58)41(65)51-29(19-26-12-10-9-11-13-26)40(64)53-31(45(69)70)18-22(2)3/h9-13,22-25,27-32,35-36,56-57H,8,14-21,47H2,1-7H3,(H2,46,58)(H,48,62)(H,49,63)(H,50,67)(H...
BDDXCCKQADNVJQ-BTUPOLLTSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
C45H72N10O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C19H14Br2ClN3O4/c1-3-13(26)29-17-15(19(27)25(4-2)24-18(17)22)14-9(7-23)8-28-16-11(14)5-10(20)6-12(16)21/h5-6H,3-4,8H2,1-2H3
BDDXDEOPFBKDKY-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)CC)=C(C1=O)C1=C(COC2=C(Br)C=C(Br)C=C12)C#N
C19H14Br2ClN3O4
null
null
3-chloro-5-(6,8-dibromo-3-cyano-2H-chromen-4-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C33H32F3N3O4/c34-17-12-33(5-1-6-39(33)13-17)15-42-31-28(36)30(38-7-4-20-26(14-38)43-32(20)41)21-3-2-19(27(35)29(21)37-31)24-10-18(40)11-25-22-8-16(22)9-23(24)25/h2-3,10-11,16-17,20,22,26,40H,1,4-9,12-15H2/t16-,17+,20+,22-,26-,33-/m0/s1
BDDXXCHRNHLXCA-JWTGWADISA-N
[H][C@@]12C[C@]1([H])C1=CC(O)=CC(=C1C2)C1=C(F)C2=C(C=C1)C(N1CC[C@@]3([H])C(=O)O[C@@]3([H])C1)=C(F)C(OC[C@@]13CCCN1C[C@H](F)C3)=N2
C33H32F3N3O4
null
null
(1R,6R)-3-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-[(1aS,6aS)-3-hydroxy-1H,1aH,6H,6aH-cyclopropa[a]inden-5-yl]-3,8-difluoroquinolin-4-yl)-8-oxa-3-azabicyclo[4.2.0]octan-7-one
null
null
null
InChI=1S/C21H22BrN5O5/c1-30-21(29)26-17-9-14-8-15(32-27-14)11-31-7-6-16(25-20(17)28)19-23-10-18(24-19)12-2-4-13(22)5-3-12/h2-5,8,10,16-17H,6-7,9,11H2,1H3,(H,23,24)(H,25,28)(H,26,29)
BDDZTJMYKNMBIQ-UHFFFAOYSA-N
COC(=O)NC1CC2=NOC(=C2)COCCC(NC1=O)C3=NC=C(N3)C4=CC=C(C=C4)Br
C21H22BrN5O5
COC(=O)NC1CC2=NOC(=C2)COCCC(NC1=O)C3=NC=C(N3)C4=CC=C(C=C4)Br
methyl N-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-8-oxo-3,13-dioxa-7,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-9-yl]carbamate
methyl N-{6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-8-oxo-3,13-dioxa-7,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-9-yl}carbamate
null
{"us":1,"wo":1}
null
InChI=1S/C60H39NO2/c1-3-10-40(11-4-1)42-18-27-50(28-19-42)61(51-29-20-43(21-30-51)41-12-5-2-6-13-41)52-31-22-44(23-32-52)47-24-33-59-55(37-47)56-39-49(26-35-60(56)63-59)46-15-9-14-45(36-46)48-25-34-58-54(38-48)53-16-7-8-17-57(53)62-58/h1-39H
BDEFFSJCEPWKMB-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC(=C1)C1=CC=C2OC3=CC=C(C=C3C2=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C60H39NO2
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC(=C1)C1=CC=C2OC3=CC=C(C=C3C2=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-{4-[12-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenyl}-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C14H13F6N7O/c1-3-28-12-5-11(27-21-6-10(23-27)14(18,19)20)24-26(12)7-8-4-9(13(15,16)17)22-25(8)2/h4-6H,3,7H2,1-2H3
BDEGFERHGNCWKI-UHFFFAOYSA-N
CCOC1=CC(=NN1CC1=CC(=NN1C)C(F)(F)F)N1N=CC(=N1)C(F)(F)F
C14H13F6N7O
null
null
2-(5-ethoxy-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1H-pyrazol-3-yl)-4-(trifluoromethyl)-2H-1,2,3-triazole
null
null
null
InChI=1S/C16H14ClNO2S/c1-2-16(13-8-10-14(17)11-9-13)12-20-21(19)18(16)15-6-4-3-5-7-15/h2-11H,1,12H2/t16-,21+/m0/s1
BDEKMYPSVSQBCN-COYGZYMISA-N
ClC1=CC=C(C=C1)[C@@]1(CO[S@@](=O)N1C1=CC=CC=C1)C=C
C16H14ClNO2S
ClC1=CC=C(C=C1)C1(COS(=O)N1C1=CC=CC=C1)C=C
null
(2R,4R)-4-(4-chlorophenyl)-4-ethenyl-3-phenyl-1,2λ⁴,3-oxathiazolidin-2-one
null
null
null
InChI=1S/C23H23F3N6O3S/c1-5-34-20-19(30(3)27-21(20)24)14-9-10-18(13(2)11-14)36-12-15-16(32-23(33)31(4)28-29-32)7-6-8-17(15)35-22(25)26/h6-11,22H,5,12H2,1-4H3
BDEPHEYYVIXLLS-UHFFFAOYSA-N
CCOC1=C(N(C)N=C1F)C1=CC(C)=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C23H23F3N6O3S
CCOC1=C(N(C)N=C1F)C1=CC(C)=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
null
1-[3-(difluoromethoxy)-2-({[4-(4-ethoxy-3-fluoro-1-methyl-1H-pyrazol-5-yl)-2-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C2H4.4CO.Mo/c6*1-2;/h2*1-2H2;;;;;
BDEROASALNLDAQ-UHFFFAOYSA-N
C=C.C=C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
C8H8MoO4
C=C.C=C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
carbon monoxide;ethene;molybdenum
3,3,3,3-tetrakis(hydroxymethyl)-3-molybdaspiro[2.2]penta-1,4-diene
null
null
null
InChI=1S/C34H56N2O4/c1-7-13-24(14-8-2)33-32(34(38)39)29(25-17-18-30-26(21-25)19-20-40-30)22-35(33)23-31(37)36(27(11-5)12-6)28(15-9-3)16-10-4/h17-18,21,24,27-29,32-33H,7-16,19-20,22-23H2,1-6H3,(H,38,39)/t29-,32-,33+/m1/s1
BDEXDFQOXYSBFT-FNTXHVAFSA-N
CCCC(CCC)[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(CC)CC)C(CCC)CCC)C1=CC=C2OCCC2=C1)C(O)=O
C34H56N2O4
null
null
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(heptan-4-yl)-1-{[(heptan-4-yl)(pentan-3-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C23H21F2N5O4S/c1-30-13-17(15-9-11-26-12-10-15)23(22(30)32,14-27-35(33,34)16-5-3-2-4-6-16)21(31)28-18-7-8-19(24)29-20(18)25/h2-12,17,27H,13-14H2,1H3,(H,28,31)
BDEYITKBFFCMHZ-UHFFFAOYSA-N
CN1CC(C2=CC=NC=C2)C(CN[S](=O)(=O)C2=CC=CC=C2)(C(=O)NC2=C(F)N=C(F)C=C2)C1=O
C23H21F2N5O4S
null
null
3-(benzenesulfonamidomethyl)-N-(2,6-difluoropyridin-3-yl)-1-methyl-2-oxo-4-(pyridin-4-yl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C13H8N4O3S/c18-15-16(11-4-6-12(7-5-11)17(19)20)13-3-1-2-10(8-13)14-9-21/h1-8H
BDFARINCMQBQSV-UHFFFAOYSA-N
O=NN(C1=CC=C(C=C1)[N](=O)=O)C1=CC(=CC=C1)N=C=S
C13H8N4O3S
null
null
N-(3-isothiocyanatophenyl)-4-nitro-N-nitrosoaniline
null
null
null
InChI=1S/C15H9F2N5OS/c1-8-2-3-11(12(21-8)14-22-10(4-18)7-24-14)23-15-19-5-9(6-20-15)13(16)17/h2-3,5-7,13H,1H3
BDFCCZTYBQMPSZ-UHFFFAOYSA-N
CC1=NC(C2=NC(=CS2)C#N)=C(OC2=NC=C(C=N2)C(F)F)C=C1
C15H9F2N5OS
null
null
2-(3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-6-methylpyridin-2-yl)-1,3-thiazole-4-carbonitrile
null
null
null
InChI=1S/C46H53BOS2/c1-42(2)9-11-44(5,6)34-20-36-29(18-32(34)42)30-16-28(46-22-25-13-26(23-46)15-27(14-25)24-46)17-38-39(30)47(48-36)41-40(49-38)31-19-33-35(21-37(31)50-41)45(7,8)12-10-43(33,3)4/h16-21,25-27H,9-15,22-24H2,1-8H3
BDFCLVJZMIXKNH-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C1C=C1SC3=C(SC4=C5B3OC3=CC6=C(C=C3C5=CC(=C4)C34CC5CC(CC(C5)C3)C4)C(C)(C)CCC6(C)C)C1=C2
C46H53BOS2
CC1(C)CCC(C)(C)C2=C1C=C1SC3=C(SC4=C5B3OC3=CC6=C(C=C3C5=CC(=C4)C34CC5CC(CC(C5)C3)C4)C(C)(C)CCC6(C)C)C1=C2
null
15-(adamantan-1-yl)-6,6,9,9,23,23,26,26-octamethyl-2-oxa-18,30-dithia-1-boraoctacyclo[15.14.1.0³,¹².0⁵,¹⁰.0¹³,³².0¹⁹,³¹.0²⁰,²⁹.0²²,²⁷]dotriaconta-3,5(10),11,13,15,17(32),19(31),20,22(27),28-decaene
null
null
null
InChI=1S/C18H14N2O4/c1-3-8-24-12-5-6-13(16(10-12)23-2)17-19-14-7-4-11(18(21)22)9-15(14)20-17/h1,4-7,9-10H,8H2,2H3,(H,19,20)(H,21,22)
BDFDUVRCPCOICK-UHFFFAOYSA-N
COC1=C(C=CC(OCC#C)=C1)C1=NC2=CC=C(C=C2N1)C(O)=O
C18H14N2O4
COC1=C(C=CC(=C1)OCC#C)C2=NC3=C(N2)C=C(C=C3)C(=O)O
2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carboxylic acid
2-[2-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid
null
{"ep":1,"fi":1}
null
InChI=1S/C32H34Cl2N4O5/c1-20(2)18-41-38-30(23-11-14-26(15-12-23)43-22(4)24-13-16-28(33)29(34)17-24)21(3)36-42-19-25-9-7-8-10-27(25)31(37-40-6)32(39)35-5/h7-17,22H,1,18-19H2,2-6H3,(H,35,39)/b36-21+,37-31+,38-30-
BDFGNOZXRXLXDS-OXQBEWEMSA-N
CNC(=O)C(=N\OC)\C1=C(CO\N=C(/C)\C(=N\OCC(C)=C)\C2=CC=C(OC(C)C3=CC(Cl)=C(Cl)C=C3)C=C2)C=CC=C1
C32H34Cl2N4O5
CNC(=O)C(=NOC)C1=C(CON=C(C)C(=NOCC(C)=C)C2=CC=C(OC(C)C3=CC(Cl)=C(Cl)C=C3)C=C2)C=CC=C1
null
(2E)-2-{2-[(3E,5E)-5-{4-[1-(3,4-dichlorophenyl)ethoxy]phenyl}-4,9-dimethyl-2,7-dioxa-3,6-diazadeca-3,5,9-trien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C21H18FN3O3S/c1-13-4-3-7-24-19(13)25(11-16-10-23-12-29-16)21(27)18(20(24)26)14-5-6-17(28-2)15(8-14)9-22/h3-8,10,12H,9,11H2,1-2H3
BDFHEJBHWLVGRX-UHFFFAOYSA-N
COC1=C(CF)C=C(C=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=CS2)C1=O
C21H18FN3O3S
null
null
3-[3-(fluoromethyl)-4-methoxyphenyl]-9-methyl-2,4-dioxo-1-[(1,3-thiazol-5-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C20H23NO4/c1-4-24-18(22)20(19(23)25-5-2,14-17-8-6-7-13-21-17)16-11-9-15(3)10-12-16/h6-13H,4-5,14H2,1-3H3
BDFKOBNCHRSEDT-UHFFFAOYSA-N
CCOC(=O)C(CC1=CC=CC=N1)(C(=O)OCC)C1=CC=C(C)C=C1
C20H23NO4
CCOC(=O)C(CC1=CC=CC=N1)(C2=CC=C(C=C2)C)C(=O)OCC
diethyl 2-(4-methylphenyl)-2-(pyridin-2-ylmethyl)propanedioate
1,3-diethyl 2-(4-methylphenyl)-2-[(pyridin-2-yl)methyl]propanedioate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0000089","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C11F19N/c12-1(9(23,24)25)2(13,10(26,27)28)11(29,30)31-7(1,21)3(14)4(15,16)6(19,20)8(31,22)5(3,17)18
BDFKOBYTWMBCMU-UHFFFAOYSA-N
FC(F)(F)C1(F)C(F)(F)N2C3(F)C(F)(F)C(F)(F)C(F)(C3(F)F)C2(F)C1(F)C(F)(F)F
C11F19N
FC(F)(F)C1(F)C(F)(F)N2C3(F)C(F)(F)C(F)(F)C(F)(C3(F)F)C2(F)C1(F)C(F)(F)F
null
1,3,3,4,5,6,7,8,8,9,9,10,10-tridecafluoro-4,5-bis(trifluoromethyl)-2-azatricyclo[5.2.1.0²,⁶]decane
null
null
null