EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)OCC=C)C4=CSC(=N4)C(C5=CC=CC=C5)C6=CN=CC=C6
InChI: InChI=1S/C32H29N7O5S2/c1-3-14-44-31(42)27-20(21-16-45-29(35-21)24(18-8-5-4-6-9-18)19-10-7-13-34-15-19)11-12-23-26(30(41)39(23)27)37-28(40)25(38-43-2)22-17-46-32(33)36-22/h3-10,13,15-17,23-24,26H,1,11-12,14H2,2H3,(H2,33,36)(H,37,40)/b38-25-/t23-,24?,26+/m1/s1
SMILES: C1[C@@H]2[C@H](CS1(=O)=O)SC(=N)N2C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C11H10Cl2N2O2S2/c12-7-2-1-6(3-8(7)13)15-9-4-19(16,17)5-10(9)18-11(15)14/h1-3,9-10,14H,4-5H2/t9-,10+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)C)(C)OC)C)C)N(C(=O)O2)N)C
InChI: InChI=1S/C33H55N3O11/c1-13-23-33(9)27(36(34)31(41)47-33)18(4)24(38)16(2)15-32(8,42-12)28(19(5)25(39)20(6)29(40)45-23)46-30-26(44-21(7)37)22(35(10)11)14-17(3)43-30/h16-20,22-23,26-28,30H,13-15,34H2,1-12H3/t16-,17-,18+,19+,20-,22+,23-,26-,27-,28-,30+,32-,33-/m1/s1
SMILES: C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CN)C(=C)C(=O)O2
InChI: InChI=1S/C17H21NO5/c1-8-6-11-14(9(2)16(21)22-11)15(23-13(20)7-18)17(3)10(8)4-5-12(17)19/h4-5,8,10-11,14-15H,2,6-7,18H2,1,3H3/t8-,10+,11-,14-,15+,17+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4OCCO)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C42H35Cl2F3N4O7/c43-25-9-7-23(8-10-25)41-31(38(55)51(40(41)57)49-36-32(44)19-24(21-48-36)42(45,46)47)20-30-27(35(41)28-3-1-2-4-33(28)58-18-17-52)13-14-29-34(30)39(56)50(37(29)54)16-15-22-5-11-26(53)12-6-22/h1-13,19,21,29-31,34-35,52-53H,14-18,20H2,(H,48,49)/t29-,30+,31-,34-,35+,41+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(O4)CO)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C(=O)N
InChI: InChI=1S/C21H18BrCl2N3O7/c22-7-26-17(31)20(23)5-11-9(2-3-10-13(11)16(30)27(15(10)29)19(25)33)14(21(20,24)18(26)32)12-4-1-8(6-28)34-12/h1-2,4,10-11,13-14,28H,3,5-7H2,(H2,25,33)/t10-,11+,13-,14+,20+,21-/m0/s1
SMILES: C1C=CC[C@H]([C@@H]1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=O)O
InChI: InChI=1S/C14H13ClN2O5/c15-11-7-8(17(21)22)5-6-12(11)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1
SMILES: C[C@]12CC[C@@H](CC1[C@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CC(CC(=O)NCCS(=O)(=O)O)C5=CC=C(C=C5)C(C)(C)C)OC(=O)CC(CC(=O)NCCS(=O)(=O)O)C6=CC=C(C=C6)C(C)(C)C
InChI: InChI=1S/C53H76N2O13S2/c1-50(2,3)37-13-9-33(10-14-37)35(27-46(57)54-23-25-69(61,62)63)29-48(59)67-39-19-21-52(7)42-20-22-53(8)41(17-18-45(53)56)40(42)32-44(43(52)31-39)68-49(60)30-36(28-47(58)55-24-26-70(64,65)66)34-11-15-38(16-12-34)51(4,5)6/h9-16,35-36,39-44H,17-32H2,1-8H3,(H,54,57)(H,55,58)(H,61,62,63)(H,64,65,66)/t35?,36?,39-,40-,41-,42-,43?,44-,52+,53-/m0/s1
SMILES: CC1=C(C2=CC=CC=C2N1)[C@@H]3[C@H](C3(C)C)CCNC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C24H28N2O2/c1-15-21(18-7-5-6-8-20(18)26-15)22-19(24(22,2)3)13-14-25-23(27)16-9-11-17(28-4)12-10-16/h5-12,19,22,26H,13-14H2,1-4H3,(H,25,27)/t19-,22+/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@H]([C@H](CO1)OS(=O)(=O)C(F)(F)F)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C25H31F3O7SSi/c1-17(2)33-23(29)22-21(20(16-32-22)34-36(30,31)25(26,27)28)35-37(24(3,4)5,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-22H,16H2,1-5H3/t20-,21-,22-/m0/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1CN(CC2=CC=CC=C2)C(=O)[C@@H]3CCCN3C(=O)C
InChI: InChI=1S/C21H28N2O4/c1-3-27-21(26)18-12-17(18)14-22(13-16-8-5-4-6-9-16)20(25)19-10-7-11-23(19)15(2)24/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3/t17-,18+,19+/m1/s1
SMILES: C1[C@H]([C@@H]1C(=O)N/N=C\C2=C3C(=CC=C2)N=CC=N3)C4=CC=CC=C4
InChI: InChI=1S/C19H16N4O/c24-19(16-11-15(16)13-5-2-1-3-6-13)23-22-12-14-7-4-8-17-18(14)21-10-9-20-17/h1-10,12,15-16H,11H2,(H,23,24)/b22-12-/t15-,16+/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@H]2C(=O)C=C[C@H](O2)O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C27H34O6Si/c1-26(2,3)34(19-12-8-6-9-13-19,20-14-10-7-11-15-20)30-18-22-25(33-27(4,5)32-22)24-21(28)16-17-23(29)31-24/h6-17,22-25,29H,18H2,1-5H3/t22-,23-,24+,25+/m0/s1
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O
InChI: InChI=1S/C13H21NO3.C6H13NO5/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;7-3-5(10)4(9)2(1-8)12-6(3)11/h4-6,12,14-17H,7-8H2,1-3H3;2-6,8-11H,1,7H2/t;2-,3-,4-,5-,6?/m.1/s1
SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)(O)[O-])(Cl)Cl)[O-])O)O.[NH4+].[NH4+].[NH4+]
InChI: InChI=1S/C17H25Cl2F3N5O12P3S2.3H3N/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);3*1H3/t8-,10-,11-,14-;;;/m1.../s1
SMILES: C[C@H](C=O)[C@@H]1[C@@H](COC(O1)(C)C)N(COCC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C23H29NO6S/c1-18(14-25)22-21(16-29-23(2,3)30-22)24(17-28-15-19-10-6-4-7-11-19)31(26,27)20-12-8-5-9-13-20/h4-14,18,21-22H,15-17H2,1-3H3/t18-,21-,22-/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(C)[C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C51H75N3O9/c1-5-8-9-10-11-12-13-14-15-23-33-59-50(58)54(4)46-36-44(53-61-37-38-24-17-16-18-25-38)42-34-39(26-19-21-30-55)41(27-20-22-31-56)47-43-35-40(62-49(57)52-7-3)28-29-45(43)63-51(46,48(42)47)60-32-6-2/h6,16-18,24-25,28-29,34-35,39,41,46-48,55-56H,2,5,7-15,19-23,26-27,30-33,36-37H2,1,3-4H3,(H,52,57)/t39-,41+,46-,47+,48+,51+/m0/s1
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2C(=O)[C@@H]([C@H]4[C@@]3(CCCC4)C)Br)C
InChI: InChI=1S/C25H39BrO3/c1-15(8-11-20(27)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(26)23(21)28/h15-19,21-22H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,21+,22+,24+,25+/m0/s1
SMILES: C1CC[C@]2(CC[NH+]([C@@H]([C@H]2C1)C3=CC4=C(C=C3)OCO4)C/C=C/C5=CC=CC=C5)O
InChI: InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/p+1/b9-6+/t21-,24-,25-/m1/s1
SMILES: CC(C)C[C@@H]([C@@H]1[C@H](N(C1=O)CC(=O)OC)C2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI: InChI=1S/C41H43N3O6/c1-26(2)22-34(37-38(28-16-8-5-9-17-28)44(40(37)47)24-36(45)49-3)42-39(46)35(23-27-14-6-4-7-15-27)43-41(48)50-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4-21,26,33-35,37-38H,22-25H2,1-3H3,(H,42,46)(H,43,48)/t34-,35-,37+,38+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H](O[C@@H]1OC)C(=O)C[C@@H](C)C/C(=C/[C@@H](COCC2=CC=CC=C2)[C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)/C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C46H66O7Si/c1-34(25-35(2)27-41(47)44-42(28-36(3)45(48-7)52-44)53-54(8,9)46(4,5)6)26-40(32-49-29-37-19-13-10-14-20-37)43(51-31-39-23-17-12-18-24-39)33-50-30-38-21-15-11-16-22-38/h10-24,26,35-36,40,42-45H,25,27-33H2,1-9H3/b34-26+/t35-,36+,40-,42-,43+,44+,45-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN(C3=NC=CN3)C(=O)OCC=C)C(=O)OCC=C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H40N4O6Si/c1-10-14-35-24(33)22-19(16-30(25-28-12-13-29-25)26(34)36-15-11-2)17(3)21-20(23(32)31(21)22)18(4)37-38(8,9)27(5,6)7/h10-13,17-18,20-21H,1-2,14-16H2,3-9H3,(H,28,29)/t17-,18+,20+,21+/m0/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)CNC(=O)C(Cl)(Cl)Cl)CN4CCC[C@H]4C(=O)OC(C)(C)C
InChI: InChI=1S/C31H39Cl3N2O6/c1-19-25(17-36-15-5-6-24(36)27(38)42-30(2,3)4)40-28(41-26(19)22-11-9-21(18-37)10-12-22)23-13-7-20(8-14-23)16-35-29(39)31(32,33)34/h7-14,19,24-26,28,37H,5-6,15-18H2,1-4H3,(H,35,39)/t19-,24+,25+,26+,28+/m1/s1
SMILES: C[C@@H]1[C@H](OC2=C(C=C(C=C12)OC)CC=C)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C21H24O4/c1-6-7-14-10-16(22-3)12-17-13(2)20(25-21(14)17)15-8-9-18(23-4)19(11-15)24-5/h6,8-13,20H,1,7H2,2-5H3/t13-,20-/m0/s1
SMILES: CN1C[C@H]2C[C@@H](CC[C@]2(C1)C3=CC(=C(C=C3)OC)OC)NC(=O)NC4=C(C=CC(=C4)F)F
InChI: InChI=1S/C24H29F2N3O3/c1-29-13-16-10-18(27-23(30)28-20-12-17(25)5-6-19(20)26)8-9-24(16,14-29)15-4-7-21(31-2)22(11-15)32-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,27,28,30)/t16-,18-,24+/m1/s1
SMILES: CC(C)S(=O)(=O)NC1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI: InChI=1S/C35H47N5O6S/c1-25(2)47(43,44)39-33-21-30(35(42)37-29-18-10-12-20-32(29)46-24-27-15-7-4-8-16-27)40(38-33)22-34(41)36-28-17-9-11-19-31(28)45-23-26-13-5-3-6-14-26/h3-8,13-16,21,25,28-29,31-32H,9-12,17-20,22-24H2,1-2H3,(H,36,41)(H,37,42)(H,38,39)/t28-,29-,31-,32-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC3=CC=C(C=C3)Br
InChI: InChI=1S/C17H18BrNO4/c18-12-7-5-11(6-8-12)10-23-15(20)9-19-16(21)13-3-1-2-4-14(13)17(19)22/h5-8,13-14H,1-4,9-10H2/t13-,14+
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)Cl)O
InChI: InChI=1S/C33H20Cl3F5N2O5/c1-12-10-13(2-9-19(12)44)21-16-7-8-17-20(29(46)42(28(17)45)15-5-3-14(34)4-6-15)18(16)11-32(35)30(47)43(31(48)33(21,32)36)27-25(40)23(38)22(37)24(39)26(27)41/h2-7,9-10,17-18,20-21,44H,8,11H2,1H3/t17-,18+,20-,21-,32+,33-/m0/s1
SMILES: COCC(=O)N(CCC1=C(C=CC(=C1)OC)OC)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C30H38N2O10/c1-38-16-25(35)32(9-7-18-13-19(39-2)5-6-23(18)40-3)22-14-21(30(37)31-8-10-33)26-20-11-17(15-34)12-24(41-4)28(20)42-29(26)27(22)36/h5-6,11-14,22,26-27,29,33-34,36H,7-10,15-16H2,1-4H3,(H,31,37)/t22-,26+,27+,29+/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@H](C4)O)C)C
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20-,21-/m1/s1
SMILES: COC(=O)C[C@@H]1C[C@@H]([C@H]([C@@H](O1)CO)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C23H28O6/c1-26-22(25)13-19-12-20(27-15-17-8-4-2-5-9-17)23(21(14-24)29-19)28-16-18-10-6-3-7-11-18/h2-11,19-21,23-24H,12-16H2,1H3/t19-,20-,21-,23+/m0/s1
SMILES: CC1=CC(=O)[C@H]2CC(=C3CC4(C[C@H]3[C@]2(C1=O)C)SCCCS4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H36O3S2Si/c1-15-11-19(25)17-12-20(27-30(6,7)22(2,3)4)16-13-24(28-9-8-10-29-24)14-18(16)23(17,5)21(15)26/h11,17-18H,8-10,12-14H2,1-7H3/t17-,18-,23+/m1/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)[C@@H]2[C@H](O2)[C@H](C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C27H32O3SSi/c1-20-16-18-22(19-17-20)31(28)26-25(29-26)21(2)30-32(27(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,21,25-26H,1-5H3/t21-,25+,26+,31-/m0/s1
SMILES: [3H]C(CCCC/C=C\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\CCCC(=O)OCC2=C3C=CC=CC3=CC4=CC=CC=C42)O)O
InChI: InChI=1S/C35H42O5/c36-24-14-6-2-1-3-8-20-33-34(40-33)23-22-29(37)17-7-4-5-9-21-35(38)39-26-32-30-18-12-10-15-27(30)25-28-16-11-13-19-31(28)32/h3-4,7-8,10-13,15-16,18-19,22-23,25,29,33-34,36-37H,1-2,5-6,9,14,17,20-21,24,26H2/b7-4-,8-3-,23-22+/t29-,33-,34-/m0/s1/i24T/t24?,29-,33-,34-
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=CC=C4)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCCCCC(=O)O
InChI: InChI=1S/C38H35ClN2O7/c39-24-12-8-13-25(20-24)41-35(46)30-21-29-27(16-17-28-32(29)36(47)40(34(28)45)18-6-2-5-15-31(43)44)33(22-9-7-14-26(42)19-22)38(30,37(41)48)23-10-3-1-4-11-23/h1,3-4,7-14,16,19-20,28-30,32-33,42H,2,5-6,15,17-18,21H2,(H,43,44)/t28-,29+,30-,32-,33-,38+/m0/s1
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
InChI: InChI=1S/C20H26N2.C17H21NO3/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h4-11,16H,12-15H2,1-3H3;3-6,12,14,19H,7-10H2,1-2H3/t;12-,14-,17-/m.0/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]([C@@H]3[C@](O2)(CCCO3)O)OCC4=CC=CC=C4)OC1
InChI: InChI=1S/C18H24O5/c19-18-9-5-11-21-17(18)16(15-14(23-18)8-4-10-20-15)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-17,19H,4-5,8-12H2/t14-,15-,16-,17+,18+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C(=O)[C@@H]3[C@H](O3)C4=CC=CC=C4)O
InChI: InChI=1S/C19H24O3/c1-17(2)13-9-10-18(17,3)19(21,11-13)16(20)15-14(22-15)12-7-5-4-6-8-12/h4-8,13-15,21H,9-11H2,1-3H3/t13-,14-,15+,18-,19+/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C
InChI: InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-25-26-42(7)34(40(37,4)5)24-27-43(8)35(42)23-22-32-33-30-39(2,3)28-29-41(33,6)36(45)31-44(32,43)9/h22,33-37,45H,10-21,23-31H2,1-9H3/t33-,34+,35+,36-,37-,41-,42-,43+,44+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)NC4=CC=C(C=C4)F)C)[C@H](C)C(=O)N(C)CC#C)O
InChI: InChI=1S/C26H32FN3O2S/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)29-25(33-20)28-18-9-7-17(27)8-10-18/h1,7-10,15-16,19,21,23,31H,11-14H2,2-5H3,(H,28,29)/t15-,16-,19-,21+,23-,26-/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)N2C(=S)N=C3N(C2=S)N=C(O3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H19ClN4O8S2/c1-9(27)31-14-8-30-18(16(33-11(3)29)15(14)32-10(2)28)25-20(35)23-19-26(21(25)36)24-17(34-19)12-4-6-13(22)7-5-12/h4-7,14-16,18H,8H2,1-3H3/t14-,15+,16-,18-/m1/s1
SMILES: CC(C)[C@H]1[C@H]2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C
InChI: InChI=1S/C17H19N5O/c1-10(2)15-14-7-22(11(3)23)5-4-12(14)13(6-18)16(21)17(15,8-19)9-20/h4,10,14-15H,5,7,21H2,1-3H3/t14-,15-/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)OCC(=O)NC3=CC(=C(C=C3)C#N)Cl
InChI: InChI=1S/C20H18ClN3O5/c21-16-9-13(6-5-12(16)10-22)23-17(25)11-29-18(26)7-8-24-19(27)14-3-1-2-4-15(14)20(24)28/h1-2,5-6,9,14-15H,3-4,7-8,11H2,(H,23,25)/t14-,15-/m0/s1
SMILES: CN1C(=O)C(=C(N=C1OC)N[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)N=C[C@@H]([C@H]([C@@H](CO)O)O)O
InChI: InChI=1S/C16H26N4O10/c1-20-15(28)9(17-3-6(22)10(25)7(23)4-21)13(19-16(20)29-2)18-14-12(27)11(26)8(24)5-30-14/h3,6-8,10-12,14,18,21-27H,4-5H2,1-2H3/t6-,7+,8+,10+,11-,12+,14+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)C[C@@H](C=C3NC4=NC=NN24)C5=CC=CS5
InChI: InChI=1S/C20H18N4O2S/c1-26-14-6-4-12(5-7-14)19-18-15(23-20-21-11-22-24(19)20)9-13(10-16(18)25)17-3-2-8-27-17/h2-9,11,13,18-19H,10H2,1H3,(H,21,22,23)/t13-,18+,19+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=CCC5=CC=CC=C5O)OC6(O3)CC7=CC=CC=C7C6
InChI: InChI=1S/C46H52N2O10/c1-45(2,3)57-40(51)22-21-35(28-49)47-42(52)36-15-9-23-48(36)43(53)34-24-38(41-39(25-34)56-46(58-41)26-32-12-4-5-13-33(32)27-46)55-44(54)31-19-17-29(18-20-31)10-8-14-30-11-6-7-16-37(30)50/h4-8,10-13,16-20,25,35-36,38-39,41,49-50H,9,14-15,21-24,26-28H2,1-3H3,(H,47,52)/t35-,36+,38+,39+,41-/m0/s1
SMILES: CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)C)C(=O)COC(=O)C
InChI: InChI=1S/C27H36O6/c1-6-24(31)33-27(23(30)15-32-17(3)28)16(2)13-22-20-8-7-18-14-19(29)9-11-25(18,4)21(20)10-12-26(22,27)5/h10,14,16,20,22H,6-9,11-13,15H2,1-5H3/t16-,20+,22-,25-,26-,27-/m0/s1
SMILES: CC1=CC[C@@H]([C@H]([C@H]1C[C@@H](C2=CC=C(O2)Br)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)CO)C(C)C
InChI: InChI=1S/C33H43BrO3Si/c1-23(2)27-18-17-24(3)28(29(27)22-35)21-31(30-19-20-32(34)36-30)37-38(33(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19-20,23,27-29,31,35H,18,21-22H2,1-6H3/t27-,28+,29-,31+/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)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN6CCOCC6
InChI: InChI=1S/C37H41N3O6/c1-26-34(24-40-19-21-43-22-20-40)45-36(46-35(26)29-11-9-28(25-41)10-12-29)30-13-7-27(8-14-30)23-38-37(42)39-31-15-17-33(18-16-31)44-32-5-3-2-4-6-32/h2-18,26,34-36,41H,19-25H2,1H3,(H2,38,39,42)/t26-,34+,35+,36+/m1/s1
SMILES: CC1=C(C[C@H]([C@H](C1)C(=O)NNC(=O)C2=CSC(=C2C)C)C(=O)[O-])C
InChI: InChI=1S/C17H22N2O4S/c1-8-5-12(13(17(22)23)6-9(8)2)15(20)18-19-16(21)14-7-24-11(4)10(14)3/h7,12-13H,5-6H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,13+/m0/s1
SMILES: CCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N[C@H]3CCCC[C@H]3C
InChI: InChI=1S/C20H25NO4/c1-3-14-10-20(23)25-18-11-15(8-9-16(14)18)24-12-19(22)21-17-7-5-4-6-13(17)2/h8-11,13,17H,3-7,12H2,1-2H3,(H,21,22)/t13-,17+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2C(=O)NNC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI: InChI=1S/C17H17ClN2O2S/c18-14-11-3-1-2-4-13(11)23-15(14)17(22)20-19-16(21)12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,19,21)(H,20,22)/t9-,10+,12+/m0/s1
SMILES: C1CC[C@@]23[C@H](C1)[C@H](C4=C(N2C5=CC(=O)C=CC5=N3)CCCC4)C6=CC=CC=C6
InChI: InChI=1S/C25H26N2O/c28-18-13-14-21-23(16-18)27-22-12-5-4-10-19(22)24(17-8-2-1-3-9-17)20-11-6-7-15-25(20,27)26-21/h1-3,8-9,13-14,16,20,24H,4-7,10-12,15H2/t20-,24+,25+/m1/s1
SMILES: CC1(O[C@H]2CN([C@@H]([C@H]2O1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C23H34N2O4/c1-21(2,3)14-22(4,5)24-19(26)17-18-16(28-23(6,7)29-18)13-25(17)20(27)15-11-9-8-10-12-15/h8-12,16-18H,13-14H2,1-7H3,(H,24,26)/t16-,17-,18-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)O[C@@H](C)C(=O)NCC2=CC=C(C=C2)OC
InChI: InChI=1S/C16H21NO4/c1-10-8-14(10)16(19)21-11(2)15(18)17-9-12-4-6-13(20-3)7-5-12/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)/t10-,11-,14-/m0/s1
SMILES: CCC1=CC=C(C=C1)C(=O)OCC(=O)N[C@@H]2CCC[C@@H]([C@H]2C)C
InChI: InChI=1S/C19H27NO3/c1-4-15-8-10-16(11-9-15)19(22)23-12-18(21)20-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)NC4=O)C5=CC=C(C=C5)O
InChI: InChI=1S/C23H19NO5/c1-10-8-17(26)16-9-15-13(6-7-14-19(15)23(29)24-22(14)28)18(20(16)21(10)27)11-2-4-12(25)5-3-11/h2-6,8,14-15,18-19,25H,7,9H2,1H3,(H,24,28,29)/t14-,15+,18-,19-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)CCC5=NC6=CC(=C(C=C6N(C5=O)C)OC)OC)[C@@H]1C7=C(C=C(C=C7OC)O)OC)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C40H38ClFN6O10/c1-40-22(35(50)47(37(40)52)19-7-8-24(42)23(41)13-19)16-27-21(34(40)33-31(57-5)14-20(49)15-32(33)58-6)9-12-46-38(53)45(39(54)48(27)46)11-10-25-36(51)44(2)28-18-30(56-4)29(55-3)17-26(28)43-25/h7-9,13-15,17-18,22,27,34,49H,10-12,16H2,1-6H3/t22-,27+,34+,40+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CSC2=NC=NC3=C2NC=N3)O)O)O
InChI: InChI=1S/C12H16N4O5S/c1-20-12-9(19)8(18)7(17)5(21-12)2-22-11-6-10(14-3-13-6)15-4-16-11/h3-5,7-9,12,17-19H,2H2,1H3,(H,13,14,15,16)/t5-,7-,8+,9-,12+/m1/s1
SMILES: CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C=CC(=C3)OC)F
InChI: InChI=1S/C24H24FN5O3/c1-23(2,3)33-22(31)30-8-7-15-17(10-26)21(29)24(12-27,13-28)20(18(15)11-30)16-9-14(32-4)5-6-19(16)25/h5-7,9,18,20H,8,11,29H2,1-4H3/t18-,20-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1
SMILES: C[C@H]1CCC/C(=C\C([C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)O)/C
InChI: InChI=1S/C27H41NO6S/c1-15-9-8-10-16(2)24(32)18(4)26(33)27(6,7)22(30)13-23(31)34-25(21(29)11-15)17(3)12-20-14-35-19(5)28-20/h11-12,14,16,18,21-22,24-25,29-30,32H,8-10,13H2,1-7H3/b15-11-,17-12+/t16-,18+,21?,22-,24-,25+/m0/s1
SMILES: C[C@@]12C[C@H](CC([C@@]1(O2)C=O)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H30O3Si/c1-13(2,3)20(7,8)18-12-9-14(4,5)16(11-17)15(6,10-12)19-16/h11-12H,9-10H2,1-8H3/t12-,15+,16-/m0/s1
SMILES: CC(C)C(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=CC=NC4=CC=CC=C34
InChI: InChI=1S/C23H28N2O2/c1-4-16-14-25-12-10-17(16)13-21(25)22(27-23(26)15(2)3)19-9-11-24-20-8-6-5-7-18(19)20/h4-9,11,15-17,21-22H,1,10,12-14H2,2-3H3/t16-,17-,21+,22-/m0/s1
SMILES: CC(C)(C1=N[C@H]([C@@H](O1)C2=CC=CC=C2)CSC3=CC=CC=C3)C4=N[C@H]([C@@H](O4)C5=CC=CC=C5)CSC6=CC=CC=C6
InChI: InChI=1S/C35H34N2O2S2/c1-35(2,33-36-29(23-40-27-19-11-5-12-20-27)31(38-33)25-15-7-3-8-16-25)34-37-30(24-41-28-21-13-6-14-22-28)32(39-34)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31-,32-/m0/s1
SMILES: COC(=O)C1=CC(=CC=C1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H20N2O5/c1-26-19(25)12-5-4-6-13(11-12)20-16(22)9-10-21-17(23)14-7-2-3-8-15(14)18(21)24/h2-6,11,14-15H,7-10H2,1H3,(H,20,22)/t14-,15+
SMILES: C1CC[C@H]([C@@H](C1)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=C3CCN)C(=O)N[C@@H](C5=CC=CC=C5)C(=O)N
InChI: InChI=1S/C31H35N5O2/c32-19-18-28-34-26-12-6-7-13-27(26)36(28)20-21-14-16-22(17-15-21)24-10-4-5-11-25(24)31(38)35-29(30(33)37)23-8-2-1-3-9-23/h1-3,6-9,12-17,24-25,29H,4-5,10-11,18-20,32H2,(H2,33,37)(H,35,38)/t24-,25+,29-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N(C3=CC=CC=C3NC2=C1)[C@H]4C5=CC=CC=C5C(=O)O4)C6=CC=CO6)C
InChI: InChI=1S/C27H24N2O4/c1-27(2)14-19-23(21(30)15-27)24(22-12-7-13-32-22)29(20-11-6-5-10-18(20)28-19)25-16-8-3-4-9-17(16)26(31)33-25/h3-14,23-25,28H,15H2,1-2H3/t23-,24-,25-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\N3C(=NNC3=S)C4=CC(=CC=C4)F
InChI: InChI=1S/C17H15FN4OS/c1-10-7-14(10)15-6-5-13(23-15)9-19-22-16(20-21-17(22)24)11-3-2-4-12(18)8-11/h2-6,8-10,14H,7H2,1H3,(H,21,24)/b19-9-/t10-,14+/m1/s1
SMILES: C[C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H26O9/c1-18(34-26(31)20-12-6-3-7-13-20)23-24(36-27(32)21-14-8-4-9-15-21)25(29(38-23)35-19(2)30)37-28(33)22-16-10-5-11-17-22/h3-18,23-25,29H,1-2H3/t18-,23+,24+,25-,29-/m1/s1
SMILES: C1C[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@]5(N2C1)C6=C(C(=CC=C6)Cl)NC5=O
InChI: InChI=1S/C22H18ClN3O3/c23-14-9-4-8-13-18(14)24-21(29)22(13)17-16(15-10-5-11-25(15)22)19(27)26(20(17)28)12-6-2-1-3-7-12/h1-4,6-9,15-17H,5,10-11H2,(H,24,29)/t15-,16+,17-,22+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI: InChI=1S/C27H32O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-23,26-38H,7H2,1H3/t8-,15+,17-,18+,19?,20+,21-,22+,23+,26+,27?/m0/s1
SMILES: C[C@H](COCC1=CC=C(C=C1)OC)[C@@H]2[C@H](COC(O2)(C)C)/C=C(\C)/CO
InChI: InChI=1S/C21H32O5/c1-15(11-22)10-18-14-25-21(3,4)26-20(18)16(2)12-24-13-17-6-8-19(23-5)9-7-17/h6-10,16,18,20,22H,11-14H2,1-5H3/b15-10+/t16-,18+,20-/m1/s1
SMILES: CC1=NC2=C(C=C(C=C2)NC3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N1C4=CC=C(C=C4)OC
InChI: InChI=1S/C30H33N3O11/c1-15-31-24-12-7-20(13-23(24)30(38)33(15)21-8-10-22(39-6)11-9-21)32-29-28(43-19(5)37)27(42-18(4)36)26(41-17(3)35)25(44-29)14-40-16(2)34/h7-13,25-29,32H,14H2,1-6H3/t25-,26+,27+,28-,29?/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@H](C3=CC4=C(C=C3C2=O)OCO4)C5=CC=CC=C5)C(=O)N1CC6=CC=CC=C6
InChI: InChI=1S/C26H21NO4/c28-25-19-12-22-21(30-15-31-22)11-18(19)23(17-9-5-2-6-10-17)24-20(25)14-27(26(24)29)13-16-7-3-1-4-8-16/h1-12,20,23-24H,13-15H2/t20-,23+,24+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S@@](=O)/C(=C/C(=O)OC(C)(C)C)/C(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H38O14S/c1-13(27)34-12-17-20(35-14(2)28)21(36-15(3)29)22(37-16(4)30)24(38-17)41(33)18(23(32)40-26(8,9)10)11-19(31)39-25(5,6)7/h11,17,20-22,24H,12H2,1-10H3/b18-11+/t17-,20-,21+,22-,24-,41+/m1/s1
SMILES: C1=CC=C(C(=C1)/C(=C/2\C=CC(=[OH+])C(=C2)Cl)/C3=CC(=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)Cl)S(=O)(=O)[O-].[Na+]
InChI: InChI=1S/C25H20Cl2O11S.Na/c26-14-9-11(5-7-16(14)28)19(13-3-1-2-4-18(13)39(34,35)36)12-6-8-17(15(27)10-12)37-25-22(31)20(29)21(30)23(38-25)24(32)33;/h1-10,20-23,25,29-31H,(H,32,33)(H,34,35,36);/q;+1/p-1/b19-11+;/t20-,21-,22+,23-,25?;/m0./s1
SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4O)O)C5=CC=CC=C5
InChI: InChI=1S/C28H31NO3/c30-26-15-14-24-25(28(26)31)13-12-23(20-6-2-1-3-7-20)27(24)21-8-10-22(11-9-21)32-19-18-29-16-4-5-17-29/h1-3,6-11,14-15,23,27,30-31H,4-5,12-13,16-19H2/t23-,27+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI: InChI=1S/C18H21ClN2O5/c19-15-8-7-13(21(24)25)10-14(15)18(23)26-11-17(22)20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2/t12-,16-/m0/s1
SMILES: CC1=CC2=C3C(=C1)[C@H]4[C@@H](C[C@@H]([C@@H]4Cl)SC5=CC=CC=C5[N+](=O)[O-])[C@@H](N3C[C@@H]6[C@@H]2C=CC6)C(=O)[O-]
InChI: InChI=1S/C26H25ClN2O4S/c1-13-9-16-15-6-4-5-14(15)12-28-24(16)17(10-13)22-18(25(28)26(30)31)11-21(23(22)27)34-20-8-3-2-7-19(20)29(32)33/h2-4,6-10,14-15,18,21-23,25H,5,11-12H2,1H3,(H,30,31)/p-1/t14-,15+,18-,21+,22+,23+,25-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)O[C@@](O2)(C)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)OCC=C)COC(=O)C5=CC=CC=C5)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C37H42O17/c1-6-17-44-35-31(51-34(43)24-15-11-8-12-16-24)29(27(41)25(49-35)18-46-33(42)23-13-9-7-10-14-23)52-37(5)53-32-30(48-22(4)40)28(47-21(3)39)26(19-45-20(2)38)50-36(32)54-37/h6-16,25-32,35-36,41H,1,17-19H2,2-5H3/t25-,26-,27-,28-,29+,30+,31-,32-,35+,36-,37+/m1/s1