EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)C(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI: InChI=1S/C33H55NO7S/c1-7-20(2)29(31(36)37)34-30(35)22(4)10-8-9-21(3)26-13-14-27-25-12-11-23-19-24(41-42(38,39)40)15-17-32(23,5)28(25)16-18-33(26,27)6/h11,20-22,24-29H,7-10,12-19H2,1-6H3,(H,34,35)(H,36,37)(H,38,39,40)/t20-,21?,22?,24-,25-,26+,27-,28-,29-,32-,33+/m0/s1
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C16H25NO3S/c1-4-20-14-8-10-15(11-9-14)21(18,19)17-16-7-5-6-12(2)13(16)3/h8-13,16-17H,4-7H2,1-3H3/t12-,13-,16-/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C3C4CCCCC4(C3S[C@H]5N2C(=O)[C@H]5NC(=O)CC6=CC=CC=C6)O[Si](C)(C)C
InChI: InChI=1S/C32H38N2O6SSi/c1-38-22-15-13-21(14-16-22)19-39-31(37)27-25-23-12-8-9-17-32(23,40-42(2,3)4)28(25)41-30-26(29(36)34(27)30)33-24(35)18-20-10-6-5-7-11-20/h5-7,10-11,13-16,23,26,28,30H,8-9,12,17-19H2,1-4H3,(H,33,35)/t23?,26-,28?,30-,32?/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H]2CC(=O)N(C2)CC3=CC=CO3
InChI: InChI=1S/C19H26N2O5/c1-13-5-2-3-7-16(13)20-17(22)12-26-19(24)14-9-18(23)21(10-14)11-15-6-4-8-25-15/h4,6,8,13-14,16H,2-3,5,7,9-12H2,1H3,(H,20,22)/t13-,14-,16+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CC=C8)O
InChI: InChI=1S/C43H37NO6/c1-2-50-36-22-28(18-21-35(36)45)39-30-19-20-31-38(42(49)44(41(31)48)25-26-12-6-3-7-13-26)33(30)23-34-40(47)32(27-14-8-4-9-15-27)24-37(46)43(34,39)29-16-10-5-11-17-29/h3-19,21-22,24,31,33-34,38-39,45H,2,20,23,25H2,1H3/t31-,33+,34-,38-,39-,43-/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)O)OC)Cl)C6=CC=C(C=C6)F)Cl
InChI: InChI=1S/C30H27Cl2FN2O6/c1-3-12-34-25(37)20-11-10-18-21(23(20)26(34)38)14-29(31)27(39)35(16-6-4-15(33)5-7-16)28(40)30(29,32)24(18)19-9-8-17(36)13-22(19)41-2/h4-10,13,20-21,23-24,36H,3,11-12,14H2,1-2H3/t20-,21+,23-,24+,29+,30-/m0/s1
SMILES: C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)C(CC(=O)O)(F)F.[Cl-]
InChI: InChI=1S/C30H39F2NO10.ClH/c1-33(10-8-12-43-29(36)30(31,32)17-24(34)35)11-9-19-16-23(39-4)27(41-6)28(42-7)25(19)20(33)13-18-14-21(37-2)26(40-5)22(15-18)38-3;/h14-16,20H,8-13,17H2,1-7H3;1H/t20-,33-;/m1./s1
SMILES: CCCCCN(CCCCC)[C@H]1[C@H](OC[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)NC(=O)NC4=CC=CC(=C4)C(F)(F)F)CO
InChI: InChI=1S/C38H53F6N5O9/c1-3-5-7-15-49(16-8-6-4-2)30-27(19-50)56-21-26(47-35(54)45-24-13-9-11-22(17-24)37(39,40)41)33(30)58-34-29(32(53)31(52)28(20-51)57-34)48-36(55)46-25-14-10-12-23(18-25)38(42,43)44/h9-14,17-18,26-34,50-53H,3-8,15-16,19-21H2,1-2H3,(H2,45,47,54)(H2,46,48,55)/t26-,27+,28+,29+,30-,31+,32+,33+,34-/m0/s1
SMILES: C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C(=C(C=C4)[N+](=O)[O-])N
InChI: InChI=1S/C21H25N3O3/c22-21-17-13-20(25)19(12-16(17)6-7-18(21)24(26)27)23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-7,15,19-20,25H,8-13,22H2/t19-,20-/m1/s1
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)[C@H](CCCCCCCCCCCC)O)O
InChI: InChI=1S/C38H75NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h30-36,38,40-45H,3-29H2,1-2H3,(H,39,46)/t30-,31+,32-,33+,34-,35-,36+,38-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](C=CC[C@@]2(O1)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C24H24O6/c1-23(2)29-20-19(28-22(26)18-12-7-4-8-13-18)14-9-15-24(20,30-23)16-27-21(25)17-10-5-3-6-11-17/h3-14,19-20H,15-16H2,1-2H3/t19-,20+,24+/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)[C@H]2[C@@H]3CC=C[C@@H]3C4=C(C=CC(=C4N2)C(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/t14-,15+,19-/m0/s1
SMILES: C/C=C(/C)\C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
InChI: InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26?,28-/m0/s1
SMILES: [2H]C1=CC(=C(C2=C1N=CC=C2)OC[C@@H](CN3CCN(CC3)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47)O)[2H]
InChI: InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1/i12D,13D
SMILES: C1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC(=C3)C(F)(F)F)N=N1
InChI: InChI=1S/C12H8F3N3O2/c13-12(14,15)6-2-1-3-7(4-6)18-10(19)8-5-16-17-9(8)11(18)20/h1-4,8-9H,5H2/t8-,9-/m0/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1)C(C2=O)(Br)Br)C(=O)OC)CCl
InChI: InChI=1S/C9H10Br2ClNO3S/c1-8(3-12)4(5(14)16-2)13-6(15)9(10,11)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,8-/m0/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4[C@@H](N(O[C@H]4C3=O)C5=CC=CC=C5)C6=CC=CO6
InChI: InChI=1S/C25H23N3O5/c29-24-21-22(20-7-4-14-32-20)28(19-5-2-1-3-6-19)33-23(21)25(30)27(24)18-10-8-17(9-11-18)26-12-15-31-16-13-26/h1-11,14,21-23H,12-13,15-16H2/t21-,22-,23+/m0/s1
SMILES: COC1=C(C=C(C=C1)CCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)[O-])O3)OC
InChI: InChI=1S/C18H21NO6/c1-23-11-4-3-10(9-14(11)24-2)7-8-19-17(20)15-12-5-6-13(25-12)16(15)18(21)22/h3-6,9,12-13,15-16H,7-8H2,1-2H3,(H,19,20)(H,21,22)/p-1/t12-,13+,15-,16+/m1/s1
SMILES: CC(=O)O[C@H]1CC(=O)N([C@H]1O)C/C(=C\C2=CC(=CC=C2)OC)/C(=O)OC
InChI: InChI=1S/C18H21NO7/c1-11(20)26-15-9-16(21)19(17(15)22)10-13(18(23)25-3)7-12-5-4-6-14(8-12)24-2/h4-8,15,17,22H,9-10H2,1-3H3/b13-7+/t15-,17-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@H]1CC[C@H]2O)CC=C4[C@@]3(CC[C@@H](C4)OC(C)(C)C)C
InChI: InChI=1S/C23H38O2/c1-21(2,3)25-16-10-12-22(4)15(14-16)6-7-17-18-8-9-20(24)23(18,5)13-11-19(17)22/h6,16-20,24H,7-14H2,1-5H3/t16-,17+,18+,19+,20+,22-,23-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)CC4=CC=CC=C4)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C25H28O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-23,26H,7,9,11-13,15H2,1H3/t18-,21-,22-,23+,25+/m1/s1
SMILES: C[C@@H]1[C@H](C[C@H](O[C@H]1OC)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C32H42O5Si/c1-24-30(35-22-25-17-19-26(33-5)20-18-25)21-27(37-31(24)34-6)23-36-38(32(2,3)4,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,24,27,30-31H,21-23H2,1-6H3/t24-,27+,30+,31-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=COC8=C(C7)C=C(C=C8)O)Cl)CBr)Cl
InChI: InChI=1S/C38H32BrCl2N5O6/c1-44(2)24-7-3-22(4-8-24)42-43-23-5-9-25(10-6-23)46-33(48)28-13-12-27-29(31(28)34(46)49)17-37(40)35(50)45(19-39)36(51)38(37,41)32(27)21-15-20-16-26(47)11-14-30(20)52-18-21/h3-12,14,16,18,28-29,31-32,47H,13,15,17,19H2,1-2H3/t28-,29+,31-,32-,37+,38-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O[P@@](=S)(C)NC7=CC=CC=C7
InChI: InChI=1S/C44H43N4O7PS/c1-51-36-23-19-33(20-24-36)44(32-15-9-5-10-16-32,34-21-25-37(52-2)26-22-34)53-30-39-38(55-56(3,57)47-35-17-11-6-12-18-35)29-41(54-39)48-28-27-40(46-43(48)50)45-42(49)31-13-7-4-8-14-31/h4-28,38-39,41H,29-30H2,1-3H3,(H,47,57)(H,45,46,49,50)/t38-,39+,41+,56+/m0/s1
SMILES: C1CC[C@@H]2C[NH+](CC[C@H]2C1)CC(=O)NC3CC[NH+](CC3)CC4=CC=CC=C4
InChI: InChI=1S/C23H35N3O/c27-23(18-26-13-10-20-8-4-5-9-21(20)17-26)24-22-11-14-25(15-12-22)16-19-6-2-1-3-7-19/h1-3,6-7,20-22H,4-5,8-18H2,(H,24,27)/p+2/t20-,21-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OSC6=CC=CC=C6[N+](=O)[O-])C)OC(=O)C
InChI: InChI=1S/C37H41NO13S/c1-19-24(41)17-37(44)32(49-33(43)22-12-8-7-9-13-22)30-35(6,31(42)29(48-20(2)39)28(19)34(37,4)5)26(16-27-36(30,18-47-27)50-21(3)40)51-52-25-15-11-10-14-23(25)38(45)46/h7-15,24,26-27,29-30,32,41,44H,16-18H2,1-6H3/t24-,26-,27+,29+,30-,32-,35+,36-,37+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)O
InChI: InChI=1S/C34H36O6/c35-29-30(36)32(38-22-26-15-7-2-8-16-26)34(40-24-28-19-11-4-12-20-28)33(39-23-27-17-9-3-10-18-27)31(29)37-21-25-13-5-1-6-14-25/h1-20,29-36H,21-24H2/t29-,30-,31+,32+,33-,34+/m0/s1
SMILES: C/C(=C\CC/C(=C/C(=O)OC)/C[Si](C)(C)C)/CC[C@H]1[C@](O1)(C)COCC2=CC=CC=C2
InChI: InChI=1S/C26H40O4Si/c1-21(11-10-14-23(17-25(27)28-3)19-31(4,5)6)15-16-24-26(2,30-24)20-29-18-22-12-8-7-9-13-22/h7-9,11-13,17,24H,10,14-16,18-20H2,1-6H3/b21-11+,23-17-/t24-,26-/m0/s1
SMILES: C1C[C@H]2[C@@H](NC3=CC=CC=C3[C@H]2OC1)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C18H17Cl2NO/c19-14-8-7-11(10-15(14)20)17-13-5-3-9-22-18(13)12-4-1-2-6-16(12)21-17/h1-2,4,6-8,10,13,17-18,21H,3,5,9H2/t13-,17-,18+/m0/s1
SMILES: COC(=O)C1=CC2=C([C@@H]3CCO[C@@H]3O2)C(=C1)OCOCC[Si](C)(C)C
InChI: InChI=1S/C18H26O6Si/c1-20-17(19)12-9-14(23-11-21-7-8-25(2,3)4)16-13-5-6-22-18(13)24-15(16)10-12/h9-10,13,18H,5-8,11H2,1-4H3/t13-,18+/m0/s1
SMILES: CC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCC[C@@H]3[C@H]2CCCC3)NC(=O)C4=CC=CO4
InChI: InChI=1S/C24H28N2O5/c1-16-10-11-18(14-19(16)25-23(28)21-9-5-13-30-21)24(29)31-15-22(27)26-12-4-7-17-6-2-3-8-20(17)26/h5,9-11,13-14,17,20H,2-4,6-8,12,15H2,1H3,(H,25,28)/t17-,20-/m1/s1
SMILES: CC1=CC(=CC=C1)OCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C3(C)C)C
InChI: InChI=1S/C19H27NO2/c1-13-6-5-7-15(10-13)22-12-17(21)20-16-11-14-8-9-19(16,4)18(14,2)3/h5-7,10,14,16H,8-9,11-12H2,1-4H3,(H,20,21)/t14-,16+,19+/m1/s1
SMILES: C1CC=C2[C@H](C1)[C@H](C(C(=N)[C@H]2C#N)(C#N)C#N)C3=CC=CC=C3F
InChI: InChI=1S/C19H15FN4/c20-16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-21)18(24)19(17,10-22)11-23/h3-5,7-8,13,15,17,24H,1-2,6H2/t13-,15-,17-/m0/s1
SMILES: CC1(OC[C@H](O1)[C@@H]2[C@]3([C@@H](C=C[C@@H](O3)OC)O)[C@@H]4[C@H](O2)OC(O4)(C)C)C
InChI: InChI=1S/C17H26O8/c1-15(2)20-8-9(22-15)12-17(10(18)6-7-11(19-5)23-17)13-14(21-12)25-16(3,4)24-13/h6-7,9-14,18H,8H2,1-5H3/t9-,10+,11+,12+,13-,14+,17+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=CC(=C2)O)N)O)O)O
InChI: InChI=1S/C13H17NO7/c1-5-9(16)10(17)11(18)13(20-5)21-12(19)6-2-7(14)4-8(15)3-6/h2-5,9-11,13,15-18H,14H2,1H3/t5-,9-,10+,11+,13-/m0/s1
SMILES: CC(=O)O[C@H]1C=C([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2[C@H]1O)C)C4=COC=C4)C)C(=O)OC
InChI: InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8-9,11,14,16-19,25H,5,7,10H2,1-4H3/t14-,16-,17-,18-,19-,22-,23-/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C21H23NO3S/c1-2-25-21(24)18-14-10-6-7-11-17(14)26-20(18)22-19(23)16-12-15(16)13-8-4-3-5-9-13/h3-5,8-9,15-16H,2,6-7,10-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
SMILES: CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5OC
InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-26(2)16-24-19(15-21(18)26)20(25(29)31-24)17-27-11-13-28(14-12-27)22-8-4-5-9-23(22)30-3/h4-5,8-9,19-20,24H,6-7,10-17H2,1-3H3/p+1/t19-,20-,24-,26-/m1/s1
SMILES: CC[C@@H](C)OC(=O)C1=C(N[C@@]2([C@]1(C(=O)C3=CC=CC=C32)O)O)C
InChI: InChI=1S/C17H19NO5/c1-4-9(2)23-15(20)13-10(3)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-9,18,21-22H,4H2,1-3H3/t9-,16+,17-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C=C(C=C2)OC)C3=CC(=C(C=C3)OC)Br
InChI: InChI=1S/C24H26BrNO8/c1-12(2)19(23(28)32-5)26-24(29)34-22-20(27)15-11-14(30-3)7-9-17(15)33-21(22)13-6-8-18(31-4)16(25)10-13/h6-12,19,21-22H,1-5H3,(H,26,29)/t19-,21+,22-/m0/s1
SMILES: COCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2[C@@H](N2)C(=O)O.[Na]
InChI: InChI=1S/C17H23N3O5.Na/c1-25-9-5-8-18-15(21)12(10-11-6-3-2-4-7-11)19-16(22)13-14(20-13)17(23)24;/h2-4,6-7,12-14,20H,5,8-10H2,1H3,(H,18,21)(H,19,22)(H,23,24);/t12-,13+,14+;/m0./s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=CC=C3C(F)(F)F)C(=O)[O-]
InChI: InChI=1S/C14H12F3NO2/c15-14(16,17)10-6-2-5-8-7-3-1-4-9(7)12(13(19)20)18-11(8)10/h1-3,5-7,9,12,18H,4H2,(H,19,20)/p-1/t7-,9+,12-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NS(=O)(=O)C2=CC(=C(C=C2)OC)NC(=O)C
InChI: InChI=1S/C17H26N2O4S/c1-11-6-5-7-15(12(11)2)19-24(21,22)14-8-9-17(23-4)16(10-14)18-13(3)20/h8-12,15,19H,5-7H2,1-4H3,(H,18,20)/t11-,12-,15+/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C(C=CC=C23)C4=CC=CC=C4)C5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C25H21NO2/c27-25(28)18-14-12-17(13-15-18)23-21-10-5-9-20(21)22-11-4-8-19(24(22)26-23)16-6-2-1-3-7-16/h1-9,11-15,20-21,23,26H,10H2,(H,27,28)/t20-,21+,23+/m1/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H22N2O4/c1-3-25-14-10-8-13(9-11-14)20-17(22)12(2)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,20,22)/t12-,15-,16-/m0/s1
SMILES: [B]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C)OP(=O)(O)O
InChI: InChI=1S/C14H18BN5O11P2/c1-6(21)28-10-8(3-27-32(15,23)31-33(24,25)26)30-14(11(10)29-7(2)22)20-5-19-9-12(16)17-4-18-13(9)20/h4-5,8,10-11,14H,3H2,1-2H3,(H2,16,17,18)(H2,24,25,26)/t8-,10-,11-,14-,32?/m1/s1
SMILES: CC1=CC[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(=O)O
InChI: InChI=1S/C16H16F3NO4/c1-9-2-7-12(15(22)23)13(8-9)14(21)20-10-3-5-11(6-4-10)24-16(17,18)19/h2-6,12-13H,7-8H2,1H3,(H,20,21)(H,22,23)/t12-,13-/m0/s1
SMILES: CC(=C)[C@@H]1C[C@H]2C(=C([C@@](C1)([C@@]2(C#C[Si](C)(C)C(C)(C)C)O)C)SC)[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H48OSSi2/c1-19(2)20-17-21-22(31(13,14)25(6,7)8)23(29-10)26(9,18-20)27(21,28)15-16-30(11,12)24(3,4)5/h20-21,28H,1,17-18H2,2-14H3/t20-,21+,26-,27+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC(=O)C4=CC=C(C=C4)C[NH+]5CC[NH+](CC5)C)C)[C@H](C)C(=O)N(C)CCC#N)O
InChI: InChI=1S/C33H46N6O3S/c1-21(31(42)38(5)14-6-13-34)25-11-12-33(3)19-26-28(22(2)27(33)29(25)40)35-32(43-26)36-30(41)24-9-7-23(8-10-24)20-39-17-15-37(4)16-18-39/h7-10,21-22,25,27,29,40H,6,11-12,14-20H2,1-5H3,(H,35,36,41)/p+2/t21-,22-,25+,27+,29-,33-/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2CC(=O)OCC(=O)NC3=CC(=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C17H18Cl3NO3/c18-12-6-14(20)15(7-13(12)19)21-16(22)8-24-17(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,21,22)/t9-,10-,11-/m0/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)C)C5=CC=CC=C5OCCO)C(=O)N(C4=O)CC6=CC=CS6
InChI: InChI=1S/C31H31NO6S/c1-17-14-24(34)23-15-22-19(9-10-21-26(22)30(37)32(29(21)36)16-18-6-5-13-39-18)27(31(23,2)28(17)35)20-7-3-4-8-25(20)38-12-11-33/h3-9,13-14,21-23,26-27,33H,10-12,15-16H2,1-2H3/t21-,22+,23-,26-,27+,31+/m0/s1
SMILES: C1CCCCCC[C@@]23[C@H]4[C@H](C(=O)N(C4=O)C5=CC=CC=C5)[C@](S2=O)(CCCCC1)C(=C3CC6=CC=CC=C6)CC7=CC=CC=C7
InChI: InChI=1S/C40H45NO3S/c42-37-35-36(38(43)41(37)32-24-16-11-17-25-32)40-27-19-8-6-4-2-1-3-5-7-18-26-39(35,45(40)44)33(28-30-20-12-9-13-21-30)34(40)29-31-22-14-10-15-23-31/h9-17,20-25,35-36H,1-8,18-19,26-29H2/t35-,36+,39+,40-,45?
SMILES: CCOC(=O)[C@@H]1[C@H](SC(=C1C)C2=NC3=CC=CC=C3N2)C4=CC=CC=C4
InChI: InChI=1S/C21H20N2O2S/c1-3-25-21(24)17-13(2)18(26-19(17)14-9-5-4-6-10-14)20-22-15-11-7-8-12-16(15)23-20/h4-12,17,19H,3H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H](C3)[C@@H](C2(C)C)CO
InChI: InChI=1S/C15H26O/c1-10-4-5-13-14(2,3)12(9-16)11-6-7-15(10,13)8-11/h10-13,16H,4-9H2,1-3H3/t10-,11+,12+,13+,15-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C(C)(C)C)O)OC(=O)C(C)(C)C)O)C)C)C)OC1
InChI: InChI=1S/C43H68O10/c1-23-13-18-43(49-21-23)24(2)32-30(53-43)20-29-27-12-11-25-19-26(14-16-41(25,9)28(27)15-17-42(29,32)10)50-36-34(45)35(52-38(47)40(6,7)8)33(44)31(51-36)22-48-37(46)39(3,4)5/h11,23-24,26-36,44-45H,12-22H2,1-10H3/t23-,24+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,41+,42+,43-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](C([C@H]([C@@H](C1OC(=O)C)OC(=O)C)OC(=O)C)I)OC(=O)C
InChI: InChI=1S/C16H21IO10/c1-6(18)23-12-11(17)13(24-7(2)19)15(26-9(4)21)16(27-10(5)22)14(12)25-8(3)20/h11-16H,1-5H3/t11?,12-,13+,14+,15-,16?
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)CN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C19H22N2O3/c22-17(20-10-9-13-5-1-2-6-14(13)11-20)12-21-18(23)15-7-3-4-8-16(15)19(21)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t13-,14-/m0/s1
SMILES: CC1=C(C(=CC=C1)N2C(=NN=N2)SCC(=O)N3CCC[C@@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C20H27N5OS/c1-14-7-5-11-17(15(14)2)25-20(21-22-23-25)27-13-19(26)24-12-6-9-16-8-3-4-10-18(16)24/h5,7,11,16,18H,3-4,6,8-10,12-13H2,1-2H3/t16-,18-/m1/s1
SMILES: C[C@H](CC[C@H](C)C(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C30H48O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,22-25,34H,8-17H2,1-7H3/t18-,19+,22+,23-,24+,25+,28-,29-,30+/m1/s1
SMILES: C1[C@H]([C@H]([NH2+][C@H]1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H21N/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23-22(20)19-14-8-3-9-15-19/h1-15,20-23H,16H2/p+1/t20-,21+,22+/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)NC(=O)C)CSC4=NN=CN4C
InChI: InChI=1S/C24H28N4O4S/c1-15-21(13-33-24-27-25-14-28(24)3)31-23(19-8-10-20(11-9-19)26-16(2)30)32-22(15)18-6-4-17(12-29)5-7-18/h4-11,14-15,21-23,29H,12-13H2,1-3H3,(H,26,30)/t15-,21+,22+,23+/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@H]([NH2+][C@@]5([C@@H]4C3=O)C6=CC=CC=C6NC5=O)CCC(=O)N
InChI: InChI=1S/C24H22N4O6/c25-18(29)8-6-15-19-20(24(27-15)13-3-1-2-4-14(13)26-23(24)32)22(31)28(21(19)30)10-12-5-7-16-17(9-12)34-11-33-16/h1-5,7,9,15,19-20,27H,6,8,10-11H2,(H2,25,29)(H,26,32)/p+1/t15-,19-,20+,24-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)CSC2=NNC(=N2)C3=CC=C(C=C3)C
InChI: InChI=1S/C19H26N4OS/c1-12-7-9-15(10-8-12)18-21-19(23-22-18)25-11-17(24)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16H,4-6,11H2,1-3H3,(H,20,24)(H,21,22,23)/t13-,14-,16-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C7=CC=C(C=C7)N8CCOCC8)O
InChI: InChI=1S/C38H35ClFN3O6/c1-20-17-21(3-12-31(20)44)33-25-9-10-26-32(36(47)42(34(26)45)23-6-4-22(5-7-23)41-13-15-49-16-14-41)27(25)19-28-35(46)43(37(48)38(28,33)2)24-8-11-30(40)29(39)18-24/h3-9,11-12,17-18,26-28,32-33,44H,10,13-16,19H2,1-2H3/t26-,27+,28-,32-,33-,38+/m0/s1
SMILES: C[NH+]1CCC2(CC1)C[C@H]3C[C@@H]4C=C[C@]3(O4)C[NH2+]2
InChI: InChI=1S/C14H22N2O/c1-16-6-4-13(5-7-16)9-11-8-12-2-3-14(11,17-12)10-15-13/h2-3,11-12,15H,4-10H2,1H3/p+2/t11-,12+,14+/m1/s1
SMILES: C[C@@H](C1=CC=C(C=C1)Br)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)[O-]
InChI: InChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/p-1/t9-,12+,13-,14+,17+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2C[C@@H]3[C@H](O2)OC(O3)(C)C)C
InChI: InChI=1S/C12H20O5/c1-11(2)13-6-9(16-11)7-5-8-10(14-7)17-12(3,4)15-8/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10+/m0/s1
SMILES: C1CNC[C@@H]([C@H]1C2=CC=CC(=C2)C3=CC=CC=C3)C(=O)N(CC4=CC=CC=C4Cl)C5CC5
InChI: InChI=1S/C28H29ClN2O/c29-27-12-5-4-9-23(27)19-31(24-13-14-24)28(32)26-18-30-16-15-25(26)22-11-6-10-21(17-22)20-7-2-1-3-8-20/h1-12,17,24-26,30H,13-16,18-19H2/t25-,26+/m1/s1
SMILES: COCCN1C(=O)[C@@H]2[C@@H]([NH2+][C@@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CC5=CC=CC=C5
InChI: InChI=1S/C23H23N3O4/c1-30-12-11-26-20(27)18-17(13-14-7-3-2-4-8-14)25-23(19(18)21(26)28)15-9-5-6-10-16(15)24-22(23)29/h2-10,17-19,25H,11-13H2,1H3,(H,24,29)/p+1/t17-,18+,19-,23+/m0/s1
SMILES: C[C@]12CCC[C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH2+]CC5=CC6=C(C=C5)OCO6)CO3
InChI: InChI=1S/C23H29NO5/c1-22-5-2-6-23(12-28-23)20(22)8-15-16(21(25)29-19(15)9-22)11-24-10-14-3-4-17-18(7-14)27-13-26-17/h3-4,7,15-16,19-20,24H,2,5-6,8-13H2,1H3/p+1/t15-,16-,19-,20-,22-,23+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F.C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1
InChI: InChI=1S/C27H36F2O6.C9H5ClINO/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3;1-4,13H/t14-,16+,17+,19+,20+,24+,25+,26?,27+;/m1./s1
SMILES: CCCCCCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@@H]3CCCC[C@H]3C
InChI: InChI=1S/C23H33N3O2S/c1-3-4-5-10-15-26-22(28)18-12-7-9-14-20(18)25-23(26)29-16-21(27)24-19-13-8-6-11-17(19)2/h7,9,12,14,17,19H,3-6,8,10-11,13,15-16H2,1-2H3,(H,24,27)/t17-,19-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C=C)C
InChI: InChI=1S/C22H30O3/c1-4-20(24)25-15-9-11-21(2)14(13-15)5-6-16-17-7-8-19(23)22(17,3)12-10-18(16)21/h4-5,15-18H,1,6-13H2,2-3H3/t15-,16-,17-,18-,21-,22-/m0/s1
SMILES: C1CC2=C(N(C(=S)C(=C2C3=CC=CC=C31)C#N)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=CS5
InChI: InChI=1S/C24H22N2O5S2/c25-10-15-18-13-5-2-1-4-12(13)7-8-14(18)19(17-6-3-9-33-17)26(24(15)32)23-22(30)21(29)20(28)16(11-27)31-23/h1-6,9,16,20-23,27-30H,7-8,11H2/t16-,20-,21+,22-,23-/m1/s1
SMILES: CC(=O)OC[C@]12CCC(CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C25H36O6/c1-15(26)29-14-25-12-9-19(30-16(2)27)13-18(25)5-6-20-21-7-8-23(31-17(3)28)24(21,4)11-10-22(20)25/h5,19-23H,6-14H2,1-4H3/t19?,20-,21-,22-,23-,24-,25+/m0/s1
SMILES: CC1=NC(=CN1C)S(=O)(=O)N[C@H]2C=C(O[C@H]([C@@H]2NC(=O)C)[C@@H](C(CO)O)O)C(=O)O
InChI: InChI=1S/C16H24N4O9S/c1-7-17-12(5-20(7)3)30(27,28)19-9-4-11(16(25)26)29-15(13(9)18-8(2)22)14(24)10(23)6-21/h4-5,9-10,13-15,19,21,23-24H,6H2,1-3H3,(H,18,22)(H,25,26)/t9-,10?,13+,14+,15+/m0/s1
SMILES: CCOC(=O)C1CN([C@H]2[C@@H]([C@H]1CC3=CC=CC=C3)C2Cl)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H24ClNO3/c1-2-28-23(27)18-14-25(22(26)16-11-7-4-8-12-16)21-19(20(21)24)17(18)13-15-9-5-3-6-10-15/h3-12,17-21H,2,13-14H2,1H3/t17-,18?,19-,20?,21-/m0/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)COS(=O)(=O)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C37H30O14S/c1-22-19-30(38)47-28-20-26(17-18-27(22)28)46-37-33(51-36(41)25-15-9-4-10-16-25)32(50-35(40)24-13-7-3-8-14-24)31(29(48-37)21-45-52(42,43)44)49-34(39)23-11-5-2-6-12-23/h2-20,29,31-33,37H,21H2,1H3,(H,42,43,44)/t29-,31+,32+,33-,37+/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@H](N[C@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CCSC
InChI: InChI=1S/C20H25N3O3S/c1-19(2,3)23-16(24)14-13(9-10-27-4)22-20(15(14)17(23)25)11-7-5-6-8-12(11)21-18(20)26/h5-8,13-15,22H,9-10H2,1-4H3,(H,21,26)/t13-,14-,15+,20+/m1/s1
SMILES: CC1=NC(=NO1)[C@@]2(C[C@@](N([C@H]2C3=NC=CS3)CC4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O)C
InChI: InChI=1S/C28H38N4O4S/c1-17(2)14-28(25(33)34)16-27(7,24-30-18(3)36-31-24)22(23-29-11-12-37-23)32(28)15-19-9-10-20(26(4,5)6)21(13-19)35-8/h9-13,17,22H,14-16H2,1-8H3,(H,33,34)/t22-,27+,28-/m0/s1
SMILES: CC1=CC=CC=C1C2CCN(CC2)S(=O)(=O)CC3(CCN(CC3)C(=O)O[C@@H]4CCCC[C@@H]4O)C(=O)NO
InChI: InChI=1S/C26H39N3O7S/c1-19-6-2-3-7-21(19)20-10-14-29(15-11-20)37(34,35)18-26(24(31)27-33)12-16-28(17-13-26)25(32)36-23-9-5-4-8-22(23)30/h2-3,6-7,20,22-23,30,33H,4-5,8-18H2,1H3,(H,27,31)/t22-,23+/m0/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN(C)CC3=CC=CC=C3)[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)NC9=NC1=CC=CC=C1S9
InChI: InChI=1S/C60H56N6O9S/c1-37(2)49(55(69)73-4)62-59(72)65-46-31-26-38(19-16-32-64(3)36-39-17-8-5-9-18-39)35-44(46)60(57(65)71)48(54(68)63-58-61-45-24-14-15-25-47(45)76-58)51-56(70)75-52(41-22-12-7-13-23-41)50(40-20-10-6-11-21-40)66(51)53(60)42-27-29-43(30-28-42)74-34-33-67/h5-15,17-18,20-31,35,37,48-53,67H,32-34,36H2,1-4H3,(H,62,72)(H,61,63,68)/t48-,49+,50-,51-,52+,53+,60-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H]1C[C@@H]1[C@H](CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O
InChI: InChI=1S/C26H36O4Si/c1-25(2,3)30-24(28)22-17-21(22)23(27)18-29-31(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23,27H,17-18H2,1-6H3/t21-,22-,23-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C]2[CH][C]([CH][C]2C)C3=CC=CC=C3)C(C)C.C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C]2[CH][C]([CH][C]2C)C3=CC=CC=C3)C(C)C.[Fe]
InChI: InChI=1S/2C23H29O2.Fe/c2*1-15(2)20-11-10-16(3)12-22(20)25-23(24)21-14-19(13-17(21)4)18-8-6-5-7-9-18;/h2*5-9,13-16,20,22H,10-12H2,1-4H3;/t2*16-,20+,22-;/m11./s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN(C)CC(=O)NC2=CC=C(C=C2)OC
InChI: InChI=1S/C20H31N3O3/c1-14-6-5-7-18(15(14)2)22-20(25)13-23(3)12-19(24)21-16-8-10-17(26-4)11-9-16/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,21,24)(H,22,25)/t14-,15+,18-/m0/s1
SMILES: C[C@H]1[C@@H]2CCCC(=O)[C@]2(CC[C@@H]1O[Si](C)(C)C)C
InChI: InChI=1S/C15H28O2Si/c1-11-12-7-6-8-14(16)15(12,2)10-9-13(11)17-18(3,4)5/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15-/m0/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=C(C=CC=C4Cl)Cl)C#N
InChI: InChI=1S/C16H12Cl2N4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)11-9(17)3-2-4-10(11)18/h2-4,8,12H,5H2,1H3,(H2,21,22)/t8-,12-,14-,15-,16-/m1/s1