EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](C[C@H]3[C@@H]2CN(CC3)C(=O)NC4=CC=CC=C4)C(=O)NO
InChI: InChI=1S/C22H26N4O6S/c1-32-17-7-9-18(10-8-17)33(30,31)26-19(21(27)24-29)13-15-11-12-25(14-20(15)26)22(28)23-16-5-3-2-4-6-16/h2-10,15,19-20,29H,11-14H2,1H3,(H,23,28)(H,24,27)/t15-,19-,20-/m0/s1
SMILES: CCOC(=O)O[C@@H]1CC[C@]2([C@@H]3CC4=C([C@@]2(C1)CCN3C)C(=C(C=C4)OC)OC)O
InChI: InChI=1S/C22H31NO6/c1-5-28-20(24)29-15-8-9-22(25)17-12-14-6-7-16(26-3)19(27-4)18(14)21(22,13-15)10-11-23(17)2/h6-7,15,17,25H,5,8-13H2,1-4H3/t15-,17+,21+,22-/m1/s1
SMILES: CCCCCCC(=O)OC1=CC=CC=C1N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C21H27NO4/c1-2-3-4-5-14-19(23)26-18-13-9-8-12-17(18)22-20(24)15-10-6-7-11-16(15)21(22)25/h8-9,12-13,15-16H,2-7,10-11,14H2,1H3/t15-,16-/m1/s1
SMILES: C1CCC(CC1)CC2=CN(N=N2)C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCC5=CC=CO5
InChI: InChI=1S/C23H33N5O2/c29-23(24-13-21-7-4-10-30-21)22-16-27-9-8-18(22)12-20(27)15-28-14-19(25-26-28)11-17-5-2-1-3-6-17/h4,7,10,14,17-18,20,22H,1-3,5-6,8-9,11-13,15-16H2,(H,24,29)/t18-,20-,22+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@H]2C(=O)O)C(=O)NCC3=CC(=CC=C3)Cl
InChI: InChI=1S/C16H18ClNO3/c17-12-3-1-2-9(6-12)8-18-15(19)13-10-4-5-11(7-10)14(13)16(20)21/h1-3,6,10-11,13-14H,4-5,7-8H2,(H,18,19)(H,20,21)/t10-,11+,13-,14+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]2C(=CC(=O)O2)SC3=CC=CC=C3)C(C)C
InChI: InChI=1S/C20H26O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1
SMILES: CCN1C[C@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)C=C)NC(=O)N(CC)CC
InChI: InChI=1S/C23H32N4O/c1-5-19-18-13-21-17(16-10-9-11-20(25-19)22(16)18)12-15(14-27(21)8-4)24-23(28)26(6-2)7-3/h5,9-11,15,17,21,25H,1,6-8,12-14H2,2-4H3,(H,24,28)/t15-,17+,21+/m0/s1
SMILES: CCS(=O)[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC=C
InChI: InChI=1S/C25H30O6S/c1-3-15-27-23-22(28-16-18-11-7-5-8-12-18)21-20(30-25(23)32(26)4-2)17-29-24(31-21)19-13-9-6-10-14-19/h3,5-14,20-25H,1,4,15-17H2,2H3/t20-,21-,22+,23+,24-,25-,32?/m1/s1
SMILES: C/C/1=C/CC/C(=C\[C@H](C/C(=C\[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)OC(=O)C)/C
InChI: InChI=1S/C22H30O4/c1-14-7-6-8-15(2)11-19(25-18(5)23)12-16(3)13-21-20(10-9-14)17(4)22(24)26-21/h7,11,13,19-21H,4,6,8-10,12H2,1-3,5H3/b14-7-,15-11-,16-13-/t19-,20-,21+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O.OS(=O)(=O)O.[Cl-].[Cl-].[K+].[K+]
InChI: InChI=1S/C6H13NO5.2ClH.2K.H2O4S/c7-3-5(10)4(9)2(1-8)12-6(3)11;;;;;1-5(2,3)4/h2-6,8-11H,1,7H2;2*1H;;;(H2,1,2,3,4)/q;;;2*+1;/p-2/t2-,3-,4-,5-,6-;;;;;/m1...../s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)NC(=O)C)O)O
InChI: InChI=1S/C16H23NO8S/c1-9-4-6-11(7-5-9)26(21,22)24-8-12-14(19)15(20)13(17-10(2)18)16(23-3)25-12/h4-7,12-16,19-20H,8H2,1-3H3,(H,17,18)/t12-,13-,14-,15-,16+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=CC=CC=C7
InChI: InChI=1S/C41H37N3O4S/c1-27-38(26-49-33-10-3-2-4-11-33)47-41(48-39(27)30-17-15-28(25-45)16-18-30)31-21-19-29(20-22-31)34-12-6-5-9-32(34)23-43-40(46)37-24-42-35-13-7-8-14-36(35)44-37/h2-22,24,27,38-39,41,45H,23,25-26H2,1H3,(H,43,46)/t27-,38+,39+,41+/m0/s1
SMILES: C1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)[N+](=O)[O-]
InChI: InChI=1S/C26H20ClN5O3/c27-18-8-5-16(6-9-18)13-35-23-10-7-17(11-22(23)32(33)34)24-20-4-2-1-3-19(20)21(12-28)25(31)26(24,14-29)15-30/h3,5-11,20,24H,1-2,4,13,31H2/t20-,24+/m1/s1
SMILES: CCCCOC1=C(C=C(C=C1)[C@H]2CCC=C3[C@@H]2CC(C(=C3C#N)N)(C#N)C#N)OC
InChI: InChI=1S/C24H26N4O2/c1-3-4-10-30-21-9-8-16(11-22(21)29-2)17-6-5-7-18-19(17)12-24(14-26,15-27)23(28)20(18)13-25/h7-9,11,17,19H,3-6,10,12,28H2,1-2H3/t17-,19-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC[C@@H](C3=CC=CO3)[NH+]4CCCC4
InChI: InChI=1S/C21H29N3O4/c25-19(9-12-24-20(26)15-6-1-2-7-16(15)21(24)27)22-14-17(18-8-5-13-28-18)23-10-3-4-11-23/h5,8,13,15-17H,1-4,6-7,9-12,14H2,(H,22,25)/p+1/t15-,16+,17-/m0/s1
SMILES: CC(=O)O[C@@H]1C[C@H]2CC3(C[C@@H]2C[C@@H]1OC(=O)C)N(O3)CCC4=CNC5=CC=CC=C54
InChI: InChI=1S/C23H28N2O5/c1-14(26)28-21-9-17-11-23(12-18(17)10-22(21)29-15(2)27)25(30-23)8-7-16-13-24-20-6-4-3-5-19(16)20/h3-6,13,17-18,21-22,24H,7-12H2,1-2H3/t17-,18-,21-,22+,23?,25?/m0/s1
SMILES: CCOC(=O)CCN1CC[C@@H]([C@H](C1)C(=O)OC)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1
SMILES: CCOC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H]([C@@H]2C)C)OC
InChI: InChI=1S/C23H33NO5/c1-6-28-20-12-10-18(14-21(20)27-5)11-13-22(25)29-17(4)23(26)24-19-9-7-8-15(2)16(19)3/h10-17,19H,6-9H2,1-5H3,(H,24,26)/b13-11+/t15-,16-,17+,19+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3CO[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC
InChI: InChI=1S/C23H30O7/c1-13(24)30-17-9-16(21(26)27-4)22(2)7-5-15-12-29-18(14-6-8-28-11-14)10-23(15,3)20(22)19(17)25/h6,8,11,15-18,20H,5,7,9-10,12H2,1-4H3/t15-,16-,17-,18-,20-,22-,23-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)C(F)S(=O)C4=CC=C(C=C4)OC)Cl
InChI: InChI=1S/C19H19ClFN5O5S/c1-9(27)30-15-12(20)14(16(21)32(28)11-5-3-10(29-2)4-6-11)31-19(15)26-8-25-13-17(22)23-7-24-18(13)26/h3-8,12,14-16,19H,1-2H3,(H2,22,23,24)/t12-,14+,15-,16?,19-,32?/m1/s1
SMILES: CC(=C1CN([C@@H]([C@H]1CCO)C(=O)OC)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C16H27NO5/c1-10(2)12-9-17(15(20)22-16(3,4)5)13(14(19)21-6)11(12)7-8-18/h11,13,18H,7-9H2,1-6H3/t11-,13-/m0/s1
SMILES: C1C/C=C(\O[C@H]2CCCO[C@@H]2C1)/OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
InChI: InChI=1S/C22H25O6P/c23-29(26-18-10-3-1-4-11-18,27-19-12-5-2-6-13-19)28-22-16-8-7-14-20-21(25-22)15-9-17-24-20/h1-6,10-13,16,20-21H,7-9,14-15,17H2/b22-16+/t20-,21+/m1/s1
SMILES: C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)CO
InChI: InChI=1S/C26H40N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,22-24,29-30H,2-3,5-6,8-10,12-16,18-20H2/b4-1-,11-7-/t22-,23-,24+,25-,26-/m0/s1
SMILES: C1CC[C@H]2CN(C[C@H]2C1)C(=O)C/C(=C/C3=CC=CC=C3)/C(=O)O
InChI: InChI=1S/C19H23NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,10,15-16H,4-5,8-9,11-13H2,(H,22,23)/b17-10-/t15-,16+
SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CC(C(F)F)O)C)C
InChI: InChI=1S/C25H38F2O4/c1-14(28)31-16-8-10-24(2)15(12-16)4-5-17-18-6-7-20(21(29)13-22(30)23(26)27)25(18,3)11-9-19(17)24/h15-20,22-23,30H,4-13H2,1-3H3/t15-,16-,17-,18-,19-,20+,22?,24-,25-/m0/s1
SMILES: CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)OC.Br
InChI: InChI=1S/C18H21NO4.BrH/c1-19-8-7-17-14-10-3-4-11(20)15(14)23-16(17)12(21)5-6-18(17,22-2)13(19)9-10;/h3-4,13,16,20H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)O)OCC=C)CCCCO)CCCCO)C(=O)CC5=CC(=CC=C5)OC
InChI: InChI=1S/C40H54N2O8/c1-5-18-42(37(46)23-27-12-11-14-30(22-27)47-3)36-26-34(41-48-4)32-24-28(13-7-9-19-43)31(15-8-10-20-44)38-33-25-29(45)16-17-35(33)50-40(36,39(32)38)49-21-6-2/h6,11-12,14,16-17,22,24-25,28,31,36,38-39,43-45H,2,5,7-10,13,15,18-21,23,26H2,1,3-4H3/t28-,31+,36-,38+,39+,40+/m0/s1
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=[N+]3[O-])C)/C)C
InChI: InChI=1S/C27H41NO7S/c1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-36-18(4)28(19)33)34-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@]2([C@@]1([C@@H]3[C@@H](CC2)[C@@H](C(=O)O3)C)O)C)O
InChI: InChI=1S/C15H24O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10+,11-,12+,14-,15-/m1/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@@H]1[C@@H]2O[C@@H](CC(O2)(C)C)C)C)C
InChI: InChI=1S/C16H28O2/c1-10-7-11(2)14(12(3)8-10)15-17-13(4)9-16(5,6)18-15/h7,11-15H,8-9H2,1-6H3/t11-,12+,13+,14-,15+/m0/s1
SMILES: CC(C)C[C@@H]1[C@H](CCCOC(=O)N(CCCC[C@H](NC1=O)C(=O)NC2=CC=CC=N2)C)C(=O)NO
InChI: InChI=1S/C24H37N5O6/c1-16(2)15-18-17(22(31)28-34)9-8-14-35-24(33)29(3)13-7-5-10-19(26-21(18)30)23(32)27-20-11-4-6-12-25-20/h4,6,11-12,16-19,34H,5,7-10,13-15H2,1-3H3,(H,26,30)(H,28,31)(H,25,27,32)/t17-,18+,19-/m0/s1
SMILES: CC(C)(C)[C@H]1N([C@H]([C@](O1)(C(F)(F)F)O[Si](C)(C)C)CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C26H34F3NO4Si/c1-24(2,3)22-30(23(31)32-18-20-15-11-8-12-16-20)21(17-19-13-9-7-10-14-19)25(33-22,26(27,28)29)34-35(4,5)6/h7-16,21-22H,17-18H2,1-6H3/t21-,22-,25+/m0/s1
SMILES: CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O
InChI: InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
SMILES: CC(CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@]2(C[C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl)C#N
InChI: InChI=1S/C25H19Cl2N3O7/c1-14-11-30(24(34)29-21(14)31)25(13-28)10-19(36-23(33)16-4-8-18(27)9-5-16)20(37-25)12-35-22(32)15-2-6-17(26)7-3-15/h2-9,11,19-20H,10,12H2,1H3,(H,29,31,34)/t19-,20+,25+/m0/s1
SMILES: CCCCCCCCCCCCO[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CBr)O)OC(O2)(C)C
InChI: InChI=1S/C21H39BrO5/c1-4-5-6-7-8-9-10-11-12-13-14-24-18-17(16(23)15-22)25-20-19(18)26-21(2,3)27-20/h16-20,23H,4-15H2,1-3H3/t16-,17-,18+,19-,20-/m1/s1
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C)C
InChI: InChI=1S/C34H38N4O7/c1-7-19-14(2)22-13-27-30(18(6)39)16(4)24(36-27)11-23-15(3)20(8-9-28(40)41)32(37-23)21(10-29(42)43)33-31(34(44)45)17(5)25(38-33)12-26(19)35-22/h11-15,19-20,36,38H,7-10H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/t14-,15+,19-,20+/m1/s1
SMILES: CN1[C@@H]([C@H]2C=C[C@H](C=C2[P@]1(=O)C3=CC=CC=C3)CC(=O)OC)C4=CC=CC=C4
InChI: InChI=1S/C23H24NO3P/c1-24-23(18-9-5-3-6-10-18)20-14-13-17(16-22(25)27-2)15-21(20)28(24,26)19-11-7-4-8-12-19/h3-15,17,20,23H,16H2,1-2H3/t17-,20+,23-,28-/m1/s1
SMILES: C[C@@]1(CC(=O)[C@@H]([C@H]([C@H]1C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC)O
InChI: InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3/t14-,15+,16+,19+/m1/s1
SMILES: C1CCC(CC1)N2[C@@H]([C@H](CC2=O)C(=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C17H21NO3/c19-15-11-14(17(20)21)16(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,20,21)/p-1/t14-,16+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C/C(=C/C3=CC=CC=C3)/C)C4=CC=CC=C4Br
InChI: InChI=1S/C27H34BrNO/c1-19-14-15-23-25(17-19)30-26(22-12-8-9-13-24(22)28)29(27(23,3)4)18-20(2)16-21-10-6-5-7-11-21/h5-13,16,19,23,25-26H,14-15,17-18H2,1-4H3/b20-16+/t19-,23-,25-,26+/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H]([C@@H]([C@@H]([C@@H]([C@H](C(=O)C(C(=O)O1)CC=C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)OC)C)C)NC(=O)O2)C
InChI: InChI=1S/C33H54N2O10/c1-12-14-21-25(37)18(5)28(44-31-26(38)22(35(9)10)15-16(3)42-31)20(7)27(41-11)17(4)24(36)19(6)29-33(8,45-32(40)34-29)23(13-2)43-30(21)39/h12,16-23,26-29,31,38H,1,13-15H2,2-11H3,(H,34,40)/t16-,17+,18+,19+,20+,21?,22+,23-,26-,27+,28-,29?,31+,33-/m1/s1
SMILES: CCCCCC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](N3[C@H]([C@@]24C5=CC=CC=C5NC4=O)C=CC6=CC=CC=C63)C(=O)OCC
InChI: InChI=1S/C34H34N2O4/c1-3-5-6-11-22-16-18-24(19-17-22)31(37)29-30(32(38)40-4-2)36-27-15-10-7-12-23(27)20-21-28(36)34(29)25-13-8-9-14-26(25)35-33(34)39/h7-10,12-21,28-30H,3-6,11H2,1-2H3,(H,35,39)/t28-,29+,30+,34-/m0/s1
SMILES: C1CC(=O)C[C@@H]2[C@H]1C[C@H](N2CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C23H25NO3/c25-20-12-11-19-13-22(23(26)27-16-18-9-5-2-6-10-18)24(21(19)14-20)15-17-7-3-1-4-8-17/h1-10,19,21-22H,11-16H2/t19-,21-,22+/m1/s1
SMILES: CCCCOC(=O)[C@@H](C(C)C)NC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(=O)C=C5[C@]4(CC[C@@]6(C5C[C@@](CC6)(C)C(=O)N[C@@H](C(C)C)C(=O)OCCCC)C)C)C)C)O)O)O
InChI: InChI=1S/C54H88N2O12/c1-14-16-26-65-45(62)37(30(3)4)55-44(61)42-40(59)39(58)41(60)47(68-42)67-36-19-20-52(11)35(49(36,7)8)18-21-54(13)43(52)34(57)28-32-33-29-51(10,23-22-50(33,9)24-25-53(32,54)12)48(64)56-38(31(5)6)46(63)66-27-17-15-2/h28,30-31,33,35-43,47,58-60H,14-27,29H2,1-13H3,(H,55,61)(H,56,64)/t33?,35?,36?,37-,38+,39+,40+,41-,42+,43?,47?,50-,51+,52+,53-,54-/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@]1(C/C(=C/CCCCOCC3=CC=CC=C3)/C2)S(=O)(=O)C4=CC=CC=C4)O)O
InChI: InChI=1S/C34H46O5S/c1-2-3-7-17-30(35)20-21-32-33(36)24-29-23-28(16-10-6-13-22-39-26-27-14-8-4-9-15-27)25-34(29,32)40(37,38)31-18-11-5-12-19-31/h4-5,8-9,11-12,14-16,18-21,29-30,32-33,35-36H,2-3,6-7,10,13,17,22-26H2,1H3/b21-20+,28-16+/t29-,30-,32-,33+,34+/m0/s1
SMILES: COCC#CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C30H27N5O6S2/c1-39-15-9-14-20-16-42-28-23(33-26(36)22(34-40-2)21-17-43-30(31)32-21)27(37)35(28)24(20)29(38)41-25(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,23,25,28H,15-16H2,1-2H3,(H2,31,32)(H,33,36)/b34-22-/t23-,28-/m1/s1
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O
InChI: InChI=1S/C30H37N5O5.CH4O3S/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18;1-5(2,3)4/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36);1H3,(H,2,3,4)/t18-,22+,23+,24+,29-,30+;/m1./s1
SMILES: CC1([C@H](SC(=S)N1C)N2[C@@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C23H23N3O3S2/c1-23(2)21(31-22(30)24(23)3)26-17(14-10-6-4-7-11-14)16-18(29-26)20(28)25(19(16)27)15-12-8-5-9-13-15/h4-13,16-18,21H,1-3H3/t16-,17-,18-,21+/m1/s1
SMILES: C[NH+](C)CC1=CN(N=N1)C[C@H]2C[C@H]3CC[NH+]2C[C@@H]3C(=O)N(C)C
InChI: InChI=1S/C16H28N6O/c1-19(2)8-13-9-22(18-17-13)10-14-7-12-5-6-21(14)11-15(12)16(23)20(3)4/h9,12,14-15H,5-8,10-11H2,1-4H3/p+2/t12-,14-,15+/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)O.C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O.COC(=O)C1=CC=C(C=C1)O
InChI: InChI=1S/C22H30O5.C11H14O3.C8H8O3/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;1-11-8(10)6-2-4-7(9)5-3-6/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3;4-7,12H,2-3,8H2,1H3;2-5,9H,1H3/t12-,14-,15-,17-,19+,20-,21-,22-;;/m0../s1
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@H](CC=C)OC(=O)C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H49N3O7Si2/c1-14-16-20(36-22(34)15-2)23-24(38-40(10,11)28(4,5)6)25(39-41(12,13)29(7,8)9)26(37-23)32-18-17-21(30-19(3)33)31-27(32)35/h14-15,17-18,20,23-26H,1-2,16H2,3-13H3,(H,30,31,33,35)/t20-,23+,24+,25+,26+/m0/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@@H]4[C@]1([C@H](C(=O)O2)N(O4)CC5=CC=C(C=C5)C=CCO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)NCCC(=O)NCCO)OC7(O3)CC8=CC=CC=C8C7
InChI: InChI=1S/C39H47N3O14/c43-14-13-40-27(45)11-12-41-37(50)39-18-25-31-32(55-38(54-31)16-23-5-1-2-6-24(23)17-38)34(39)56-42(33(39)35(49)52-25)19-22-9-7-21(8-10-22)4-3-15-51-36-30(48)29(47)28(46)26(20-44)53-36/h1-10,25-26,28-34,36,43-44,46-48H,11-20H2,(H,40,45)(H,41,50)/t25-,26-,28+,29+,30-,31+,32+,33+,34-,36+,39+/m1/s1
SMILES: CCCCCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@@]5([C@@H](C[C@H]4OC1=O)C(CC(=O)[C@H]5O)C)C)O)O)C(=O)OC
InChI: InChI=1S/C27H38O11/c1-5-6-7-8-16(29)38-18-20-26-11-36-27(20,24(34)35-4)22(32)17(30)19(26)25(3)13(10-15(26)37-23(18)33)12(2)9-14(28)21(25)31/h12-13,15,17-22,30-32H,5-11H2,1-4H3/t12?,13-,15+,17+,18+,19+,20+,21+,22-,25-,26+,27+/m0/s1
SMILES: C1C[C@H]2C=C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC(=CC=C4)Br
InChI: InChI=1S/C16H14BrNO2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7H2/t9-,10+,13-,14-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CN2C(=O)COC3=C2C=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C20H25N3O7/c1-12-4-3-5-15(13(12)2)21-18(24)10-30-20(26)9-22-16-8-14(23(27)28)6-7-17(16)29-11-19(22)25/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,21,24)/t12-,13-,15+/m1/s1
SMILES: CN(CC=C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2CN3C=C(N=N3)C4=CC(=CC=C4)O
InChI: InChI=1S/C21H27N5O2/c1-3-8-24(2)21(28)19-13-25-9-7-15(19)10-17(25)12-26-14-20(22-23-26)16-5-4-6-18(27)11-16/h3-6,11,14-15,17,19,27H,1,7-10,12-13H2,2H3/t15-,17+,19-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9
InChI: InChI=1S/C55H55N3O10/c1-64-34-35-67-54(63)57-45-29-22-38(19-18-37-20-25-42(65-2)26-21-37)36-44(45)55(53(57)62)46(51(60)56-30-12-4-3-5-13-31-56)48-52(61)68-49(40-16-10-7-11-17-40)47(39-14-8-6-9-15-39)58(48)50(55)41-23-27-43(28-24-41)66-33-32-59/h6-11,14-17,20-29,36,46-50,59H,3-5,12-13,30-35H2,1-2H3/t46-,47-,48-,49+,50+,55-/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=C(C=C6)F)C(=O)C7=CC=C(C=C7)C#N)OCC=C
InChI: InChI=1S/C62H77FN4O8/c1-3-5-6-7-8-9-10-11-12-18-35-65-61(71)74-51-33-34-56-54(40-51)58-52(24-17-20-37-69)49(23-16-19-36-68)39-53-55(66-73-44-47-21-14-13-15-22-47)41-57(62(75-56,59(53)58)72-38-4-2)67(43-46-27-31-50(63)32-28-46)60(70)48-29-25-45(42-64)26-30-48/h4,13-15,21-22,25-34,39-40,49,52,57-59,68-69H,2-3,5-12,16-20,23-24,35-38,41,43-44H2,1H3,(H,65,71)/t49-,52+,57-,58+,59+,62+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=C(C=C(C=C4)C)C)N5N2CCC5
InChI: InChI=1S/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)13-16(18)3/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20-,21+/m1/s1
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)O)O
InChI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m1/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C(=O)OC)O
InChI: InChI=1S/C25H20BrNO7/c1-10-7-11(3-6-17(10)28)19-12-4-5-13-20(24(32)27(23(13)31)25(33)34-2)14(12)8-15-21(19)18(29)9-16(26)22(15)30/h3-4,6-7,9,13-14,19-20,28H,5,8H2,1-2H3/t13-,14+,19-,20-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](NC(=O)N[C@]2(C(F)(F)F)O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H16ClF3N2O3/c1-10-2-4-12(5-3-10)16(26)14-15(11-6-8-13(20)9-7-11)24-17(27)25-18(14,28)19(21,22)23/h2-9,14-15,28H,1H3,(H2,24,25,27)/t14-,15+,18+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-])C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H29N3O8/c1-34-25(31(40)36(33(34)42)19-6-4-3-5-7-19)17-24-22(29(34)18-8-15-27(45-2)26(38)16-18)13-14-23-28(24)32(41)35(30(23)39)20-9-11-21(12-10-20)37(43)44/h3-13,15-16,23-25,28-29,38H,14,17H2,1-2H3/t23-,24+,25-,28-,29-,34+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)OCC(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C19H19ClN2O5/c20-14-7-3-4-8-15(14)21-16(23)11-27-17(24)9-10-22-18(25)12-5-1-2-6-13(12)19(22)26/h1-4,7-8,12-13H,5-6,9-11H2,(H,21,23)/t12-,13-/m0/s1
SMILES: CCC1=CC=CC=C1NC(=O)CN2CCN(CC2)CC(=O)N[C@@H]3CCC[C@@H]([C@H]3C)C
InChI: InChI=1S/C24H38N4O2/c1-4-20-9-5-6-10-22(20)26-24(30)17-28-14-12-27(13-15-28)16-23(29)25-21-11-7-8-18(2)19(21)3/h5-6,9-10,18-19,21H,4,7-8,11-17H2,1-3H3,(H,25,29)(H,26,30)/t18-,19+,21+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC(=O)C3=CC4=C(C(=C3)Cl)OCO4
InChI: InChI=1S/C19H22ClNO5/c20-14-8-13(9-16-18(14)26-11-25-16)19(23)24-10-17(22)21-7-3-5-12-4-1-2-6-15(12)21/h8-9,12,15H,1-7,10-11H2/t12-,15-/m1/s1
SMILES: COC1=CC=CC(=C1)C2=C[C@H]3[C@@H]4[C@H]([C@@H]2C3=O)C(=CC4=O)C5=CC(=CC=C5)OC
InChI: InChI=1S/C24H20O4/c1-27-15-7-3-5-13(9-15)17-11-19-21-20(25)12-18(22(21)23(17)24(19)26)14-6-4-8-16(10-14)28-2/h3-12,19,21-23H,1-2H3/t19-,21-,22+,23+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17+,18-,20+,21+,22+,23+,26-,27+/m0/s1
SMILES: C[C@]1(C[C@H]2[C@H](C2(C)C)C=C1NO)/[N+](=C/C3=CC=CC=C3[N+](=O)[O-])/[O-]
InChI: InChI=1S/C17H21N3O4/c1-16(2)12-8-15(18-21)17(3,9-13(12)16)19(22)10-11-6-4-5-7-14(11)20(23)24/h4-8,10,12-13,18,21H,9H2,1-3H3/b19-10-/t12-,13+,17-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)C3=CC=CC=C3F
InChI: InChI=1S/C19H21FN2O5/c1-12-6-4-5-9-19(12)17(25)22(18(26)21-19)10-16(24)27-11-15(23)13-7-2-3-8-14(13)20/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,26)/t12-,19-/m0/s1
SMILES: CN(CC=C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C4=CC=CC=N4
InChI: InChI=1S/C20H26N6O/c1-3-9-24(2)20(27)17-13-25-10-7-15(17)11-16(25)12-26-14-19(22-23-26)18-6-4-5-8-21-18/h3-6,8,14-17H,1,7,9-13H2,2H3/p+1/t15-,16-,17+/m1/s1
SMILES: CCCCC[C@@H]1CCN2[C@@H]([C@@H]3CC=C[C@H]3C4=CC(=CC1=C42)C(=O)O)C5=CC=C(C=C5)Br
InChI: InChI=1S/C27H30BrNO2/c1-2-3-4-6-17-13-14-29-25(18-9-11-20(28)12-10-18)22-8-5-7-21(22)24-16-19(27(30)31)15-23(17)26(24)29/h5,7,9-12,15-17,21-22,25H,2-4,6,8,13-14H2,1H3,(H,30,31)/t17-,21-,22-,25-/m1/s1
SMILES: COC(=O)CS(=O)(=O)CCCC[C@H]1[C@H](C[C@H]([C@@H]1C#CC(C2CCCCC2)O)O)Cl
InChI: InChI=1S/C21H33ClO6S/c1-28-21(25)14-29(26,27)12-6-5-9-16-17(20(24)13-18(16)22)10-11-19(23)15-7-3-2-4-8-15/h15-20,23-24H,2-9,12-14H2,1H3/t16-,17-,18+,19?,20-/m1/s1
SMILES: C1CN2[C@@H]([C@H]1NC(=O)C3=NC=CN=C3)C(=O)NC4=C(C2=O)C=CC(=C4)Cl
InChI: InChI=1S/C17H14ClN5O3/c18-9-1-2-10-12(7-9)22-16(25)14-11(3-6-23(14)17(10)26)21-15(24)13-8-19-4-5-20-13/h1-2,4-5,7-8,11,14H,3,6H2,(H,21,24)(H,22,25)/t11-,14-/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@]3([C@H]1[C@H]4[C@@H](C(=C3C(C(O2)O)(C)O)C)OC(O4)(C)C)C
InChI: InChI=1S/C19H30O5/c1-9-7-8-11-18(5)12(9)14-13(23-17(3,4)24-14)10(2)15(18)19(6,21)16(20)22-11/h9,11-14,16,20-21H,7-8H2,1-6H3/t9-,11+,12-,13-,14+,16?,18+,19?/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)OCC(=O)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C27H21NO5/c29-24(21-14-6-8-17-7-1-2-11-20(17)21)16-33-27(32)18-9-5-10-19(15-18)28-25(30)22-12-3-4-13-23(22)26(28)31/h1-11,14-15,22-23H,12-13,16H2/t22-,23+
SMILES: COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)N[C@@H]3[C@H]([C@@H]([C@@H](O[C@H]3O)CO)O)O
InChI: InChI=1S/C19H22N2O8S2/c1-28-10-4-2-9(3-5-10)6-12-17(26)21(19(30)31-12)7-13(23)20-14-16(25)15(24)11(8-22)29-18(14)27/h2-6,11,14-16,18,22,24-25,27H,7-8H2,1H3,(H,20,23)/b12-6-/t11-,14+,15+,16+,18+/m0/s1
SMILES: C1=CC=C(C=C1)CCS[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O
InChI: InChI=1S/C23H20FNO2S/c24-18-8-10-19(11-9-18)25-21(17-6-12-20(26)13-7-17)22(23(25)27)28-15-14-16-4-2-1-3-5-16/h1-13,21-22,26H,14-15H2/t21-,22-/m1/s1
SMILES: C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES: CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
InChI: InChI=1S/C23H32O5/c1-12(24)23-20(28-23)11-18-16-6-5-14-9-15(27-13(2)25)7-8-21(14,3)17(16)10-19(26)22(18,23)4/h14-18,20H,5-11H2,1-4H3/t14-,15-,16+,17-,18-,20+,21-,22+,23+/m0/s1
SMILES: CCO[C@@H]1C[C@@H]([C@@H](CO1)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O
InChI: InChI=1S/C24H34O4Si/c1-5-26-23-16-22(25)19(17-27-23)18-28-29(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-23,25H,5,16-18H2,1-4H3/t19-,22-,23-/m0/s1
SMILES: CCOP(OCC)O[C@@H]1C=CN(C=C1C2N([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)C(=O)OC
InChI: InChI=1S/C28H36N3O5P/c1-6-34-37(35-7-2)36-24-18-19-31(28(32)33-5)20-23(24)27-29(3)25(21-14-10-8-11-15-21)26(30(27)4)22-16-12-9-13-17-22/h8-20,24-27H,6-7H2,1-5H3/t24-,25+,26+/m1/s1