EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)C4=C(C=C(C=C4)Cl)C
InChI: InChI=1S/C23H27ClN2O3S/c1-15-3-8-20(9-4-15)30(28,29)26(22-10-7-19(24)11-16(22)2)14-23(27)25-21-13-17-5-6-18(21)12-17/h3-4,7-11,17-18,21H,5-6,12-14H2,1-2H3,(H,25,27)/t17-,18+,21-/m1/s1
SMILES: C[C@@H]1C[C@@]([C@@H](C[NH+]1C)C)(CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)O
InChI: InChI=1S/C22H29NO2/c1-17-15-23(3)18(2)14-21(17,24)16-22(25,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,24-25H,14-16H2,1-3H3/p+1/t17-,18-,21+/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC#C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C45H51NO9/c1-45(2,3)55-44(48)46-37(43(47)49-4)26-17-27-38-40(51-29-34-20-11-6-12-21-34)42(53-31-36-24-15-8-16-25-36)41(52-30-35-22-13-7-14-23-35)39(54-38)32-50-28-33-18-9-5-10-19-33/h5-16,18-25,37-42H,26,28-32H2,1-4H3,(H,46,48)/t37-,38+,39+,40-,41+,42+/m0/s1
SMILES: CC[C@]1([C@]2([C@@]1([C@@]3([NH+]=C2N)OCCS3)C#N)C#N)C4=CC=CC=C4
InChI: InChI=1S/C17H16N4OS/c1-2-14(12-6-4-3-5-7-12)15(10-18)13(20)21-17(16(14,15)11-19)22-8-9-23-17/h3-7H,2,8-9H2,1H3,(H2,20,21)/p+1/t14-,15+,16-,17-/m1/s1
SMILES: C[C@@H]1/C=C/CC(=O)N[C@H](C(=O)OC[C@H]([C@@H](/C=C/CC(=O)OC[C@H]1OC)C)NS(=O)(=O)C2=CC=C(C=C2)C)C
InChI: InChI=1S/C27H38N2O8S/c1-18-12-14-22(15-13-18)38(33,34)29-23-16-37-27(32)21(4)28-25(30)10-6-9-20(3)24(35-5)17-36-26(31)11-7-8-19(23)2/h6-9,12-15,19-21,23-24,29H,10-11,16-17H2,1-5H3,(H,28,30)/b8-7+,9-6+/t19-,20-,21+,23-,24-/m1/s1
SMILES: CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C21H26N2O4/c1-21(2,3)13-9-10-17(27-4)16(11-13)22-18(24)12-23-19(25)14-7-5-6-8-15(14)20(23)26/h5-6,9-11,14-15H,7-8,12H2,1-4H3,(H,22,24)/t14-,15-/m1/s1
SMILES: C1[C@@H]([C@H](CS1(=O)=O)Cl)NC(=O)CSC2=C(C=C(C=C2)F)F
InChI: InChI=1S/C12H12ClF2NO3S2/c13-8-5-21(18,19)6-10(8)16-12(17)4-20-11-2-1-7(14)3-9(11)15/h1-3,8,10H,4-6H2,(H,16,17)/t8-,10-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C(C=CN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=C(C=C5)Cl)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H23ClN2O4/c1-18-7-13-23(14-8-18)34-30(37)25-24-17-21(28(35)19-5-3-2-4-6-19)15-16-33(24)27(26(25)31(34)38)29(36)20-9-11-22(32)12-10-20/h2-17,24-27H,1H3/t24-,25+,26-,27+/m1/s1
SMILES: CC(=O)OC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H16N2O6/c1-9(21)26-14-7-6-12(8-13(14)20(24)25)19-17(22)15-10-2-3-11(5-4-10)16(15)18(19)23/h2-3,6-8,10-11,15-16H,4-5H2,1H3/t10-,11+,15-,16+
SMILES: C/C/1=C\CCC(=C[C@H]2[C@H](CC1)[C@@H](C(=O)O2)CN3CCCCC3)C
InChI: InChI=1S/C20H31NO2/c1-15-7-6-8-16(2)13-19-17(10-9-15)18(20(22)23-19)14-21-11-4-3-5-12-21/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7+,16-13?/t17-,18+,19+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)CSC2=CC(=C(C=C2)C)C
InChI: InChI=1S/C20H29NO3S/c1-13-8-9-17(10-15(13)3)25-12-20(23)24-11-19(22)21-18-7-5-6-14(2)16(18)4/h8-10,14,16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t14-,16+,18+/m1/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=COCCO)C(=O)NCCO)OC6(O3)CC7=CC=CC=C7C6
InChI: InChI=1S/C31H34N2O9/c34-11-10-32-29(37)31-17-23-24-25(41-30(40-24)15-21-3-1-2-4-22(21)16-30)27(31)42-33(26(31)28(36)39-23)18-20-7-5-19(6-8-20)9-13-38-14-12-35/h1-9,13,23-27,34-35H,10-12,14-18H2,(H,32,37)/t23-,24+,25+,26+,27-,31+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2NCCS)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C21H35NOS/c1-20-9-7-15(23)13-14(20)3-4-16-17-5-6-19(22-11-12-24)21(17,2)10-8-18(16)20/h3,15-19,22-24H,4-13H2,1-2H3/t15-,16?,17?,18?,19-,20-,21-/m0/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC(=C(C(=C6Br)Br)O)OC)C(=O)C(=CC5=O)C)(O)O
InChI: InChI=1S/C30H24BBr2NO8/c1-12-8-20(35)18-10-17-15(22(24(18)27(12)36)19-11-21(42-2)28(37)26(33)25(19)32)6-7-16-23(17)30(39)34(29(16)38)14-5-3-4-13(9-14)31(40)41/h3-6,8-9,11,16-17,22-23,37,40-41H,7,10H2,1-2H3/t16-,17+,22+,23-/m0/s1
SMILES: CC(=C)[C@@H]1CCC2=C([C@@]1(C)CCC(=O)O)CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)O)C)C)C
InChI: InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,23+,26+,27+,28-,29+,30-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)NC6=O
InChI: InChI=1S/C26H19Cl2FN2O5/c27-25-11-18-16(9-10-17-19(18)22(34)30-21(17)33)20(12-1-7-15(32)8-2-12)26(25,28)24(36)31(23(25)35)14-5-3-13(29)4-6-14/h1-9,17-20,32H,10-11H2,(H,30,33,34)/t17-,18+,19-,20-,25+,26-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N4CCC[N+](CC4)(C)CCO)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C23H36N4O6S/c1-13-18-17(14(2)29)22(31)26(18)19(23(32)33)20(13)34-15-11-16(24-12-15)21(30)25-5-4-7-27(3,8-6-25)9-10-28/h13-18,24,28-29H,4-12H2,1-3H3/p+1/t13-,14-,15+,16+,17-,18-,27?/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/C2)C
InChI: InChI=1S/C28H46O3/c1-19(8-6-14-27(3,4)31)25-13-12-23-16-21(9-7-15-28(23,25)5)10-11-22-17-24(29)18-26(30)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23+,24-,25-,26+,28+/m1/s1
SMILES: C=CC1=CC=C(C=C1)CC2=CC3=C(COC34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
InChI: InChI=1S/C22H24O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h2-8,10,18-21,23-26H,1,9,11-12H2/t18-,19-,20+,21-,22?/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C([C@H]3N2C=CC4=CC=CC=C34)(C#N)C#N)C5=CC=CC=C5Cl
InChI: InChI=1S/C27H18ClN3O/c28-22-13-7-6-12-21(22)23-24(25(32)19-9-2-1-3-10-19)31-15-14-18-8-4-5-11-20(18)26(31)27(23,16-29)17-30/h1-15,23-24,26H/t23-,24+,26-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)NCCC2=CC=CC=C2
InChI: InChI=1S/C15H23NO3/c1-10-9-12(14(18)15(19)13(10)17)16-8-7-11-5-3-2-4-6-11/h2-6,10,12-19H,7-9H2,1H3/t10-,12+,13-,14-,15-/m1/s1
SMILES: CN(C)[C@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C3=CC=CC=C3
InChI: InChI=1S/C21H29N3O3/c1-23(2)18(15-8-4-3-5-9-15)14-22-19(25)12-13-24-20(26)16-10-6-7-11-17(16)21(24)27/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3,(H,22,25)/t16-,17-,18+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)NCC3=CC=C(C=C3)OC
InChI: InChI=1S/C21H30N2O3/c1-14-5-4-6-19(15(14)2)23-13-17(11-20(23)24)21(25)22-12-16-7-9-18(26-3)10-8-16/h7-10,14-15,17,19H,4-6,11-13H2,1-3H3,(H,22,25)/t14-,15+,17+,19+/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)N(N=N3)CC(=O)NC4=CC=CC=C4F
InChI: InChI=1S/C20H18FN5O4/c1-2-30-13-9-7-12(8-10-13)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-15-6-4-3-5-14(15)21/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C)C[C@@H]3CCS(=O)(=O)C3
InChI: InChI=1S/C17H28N4O3S2/c1-12-5-3-4-6-14(12)18-16(22)10-25-17-20-19-15(21(17)2)9-13-7-8-26(23,24)11-13/h12-14H,3-11H2,1-2H3,(H,18,22)/t12-,13-,14+/m0/s1
SMILES: COC1=C(C=C(C=C1)Br)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(F)(F)F
InChI: InChI=1S/C20H17BrF3NO/c1-26-18-8-6-12(21)10-16(18)19-14-4-2-3-13(14)15-9-11(20(22,23)24)5-7-17(15)25-19/h2-3,5-10,13-14,19,25H,4H2,1H3/t13-,14+,19-/m0/s1
SMILES: CN1[C@H]2[C@H]([C@@H](C(=C(O2)N)C#N)C3=CC(=CC=C3)Br)C(=O)N(C1=O)C
InChI: InChI=1S/C16H15BrN4O3/c1-20-14(22)12-11(8-4-3-5-9(17)6-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11-12,15H,19H2,1-2H3/t11-,12-,15-/m1/s1
SMILES: CC1=C(SC(=S)N1O[C@H]2CCCC[C@H]2CC=C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H25NO2S2/c1-4-7-15-8-5-6-9-18(15)23-21-14(2)19(25-20(21)24)16-10-12-17(22-3)13-11-16/h4,10-13,15,18H,1,5-9H2,2-3H3/t15-,18+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC2=C(C=C(C=C2)C(=O)OC)OC
InChI: InChI=1S/C19H26N2O6/c1-12-6-4-5-7-14(12)20-19(24)21-17(22)11-27-15-9-8-13(18(23)26-3)10-16(15)25-2/h8-10,12,14H,4-7,11H2,1-3H3,(H2,20,21,22,24)/t12-,14+/m1/s1
SMILES: C1=CC=C(C=C1)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O
InChI: InChI=1S/C22H26O8/c23-12-15-8-4-5-9-16(15)29-22-21(27)20(26)19(25)17(30-22)13-28-18(24)11-10-14-6-2-1-3-7-14/h1-9,17,19-23,25-27H,10-13H2/t17-,19-,20+,21-,22-/m1/s1
SMILES: C[C@@]1(CC[C@@]23[C@@H](CC[C@@H]1C2=O)N(C4=CC=CC=C34)CC5=CC=CC=C5)O
InChI: InChI=1S/C23H25NO2/c1-22(26)13-14-23-17-9-5-6-10-19(17)24(15-16-7-3-2-4-8-16)20(23)12-11-18(22)21(23)25/h2-10,18,20,26H,11-15H2,1H3/t18-,20-,22+,23-/m1/s1
SMILES: CNCCOC1=CC2=C(C=C1)[C@@]3([C@H](C[C@H]([C@@]3(O2)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)O)O
InChI: InChI=1S/C26H26ClNO4/c1-28-13-14-31-20-11-12-21-23(15-20)32-26(18-7-9-19(27)10-8-18)22(16-24(29)25(21,26)30)17-5-3-2-4-6-17/h2-12,15,22,24,28-30H,13-14,16H2,1H3/t22-,24-,25-,26-/m0/s1
SMILES: C1=CC=C(C=C1)[C@]23[C@H](C([C@](O2)(C4=CC=CC=C34)C5=CC=CC=C5)F)C6=CC=C(C=C6)F
InChI: InChI=1S/C28H20F2O/c29-22-17-15-19(16-18-22)25-26(30)28(21-11-5-2-6-12-21)24-14-8-7-13-23(24)27(25,31-28)20-9-3-1-4-10-20/h1-18,25-26H/t25-,26?,27-,28+/m0/s1
SMILES: COC1=CC2=C(C=C1)C3=C(N2CC(=O)N4CC[C@H]5CCCC[C@H]5C4)CCCC3
InChI: InChI=1S/C24H32N2O2/c1-28-19-10-11-21-20-8-4-5-9-22(20)26(23(21)14-19)16-24(27)25-13-12-17-6-2-3-7-18(17)15-25/h10-11,14,17-18H,2-9,12-13,15-16H2,1H3/t17-,18+/m1/s1
SMILES: CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O)C6=CSC(=N6)NC(=O)CC(C)(C)C)N(C)C
InChI: InChI=1S/C44H59N7O8S/c1-11-25-20-44(25,39(55)56)49-37(53)32-18-27(22-51(32)38(54)36(43(6,7)8)48-41(57)59-26-14-12-13-15-26)58-33-19-29(45-35-24(2)31(50(9)10)17-16-28(33)35)30-23-60-40(46-30)47-34(52)21-42(3,4)5/h11,16-17,19,23,25-27,32,36H,1,12-15,18,20-22H2,2-10H3,(H,48,57)(H,49,53)(H,55,56)(H,46,47,52)/t25-,27-,32+,36-,44-/m1/s1
SMILES: C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)[C@@](C(=O)O3)(CBr)Br)(C)O
InChI: InChI=1S/C15H22Br2O3/c1-13-5-3-6-14(2,19)11(13)10-9(4-7-13)15(17,8-16)12(18)20-10/h9-11,19H,3-8H2,1-2H3/t9-,10+,11-,13-,14-,15-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC=C4C=CC(=O)OCC(F)(F)F)OC5(O3)CC6=CC=CC=C6C5
InChI: InChI=1S/C45H47F3N2O11/c1-43(2,3)60-38(53)18-16-33(25-51)50-41(55)29-13-8-9-27(19-29)24-49-40(54)32-20-35(39-36(21-32)59-44(61-39)22-30-11-4-5-12-31(30)23-44)58-42(56)34-14-7-6-10-28(34)15-17-37(52)57-26-45(46,47)48/h4-15,17,19,21,33,35-36,39,51H,16,18,20,22-26H2,1-3H3,(H,49,54)(H,50,55)/t33-,35+,36+,39-/m0/s1
SMILES: CN1[C@@H]2C[C@H](C[C@H]1[C@@H](C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1S/C25H29NO7/c1-26-17-12-18(14-19(26)20(13-17)33-24(27)15-8-6-5-7-9-15)32-25(28)16-10-21(29-2)23(31-4)22(11-16)30-3/h5-11,17-20H,12-14H2,1-4H3/t17-,18-,19+,20-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=CC=C7)O)C(=O)N(C5=O)C8=CC(=C(C(=C8)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
InChI: InChI=1S/C41H36N6O9/c1-22-12-14-25(15-13-22)42-45-38(50)31-21-30-28(35(23-8-7-11-27(48)18-23)41(31,40(45)52)24-9-5-4-6-10-24)16-17-29-34(30)39(51)44(37(29)49)26-19-32(46(53)54)36(43(2)3)33(20-26)47(55)56/h4-16,18-20,29-31,34-35,42,48H,17,21H2,1-3H3/t29-,30+,31-,34-,35-,41+/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC=CC=C3N4CCOCC4
InChI: InChI=1S/C21H28N4O4/c1-15-6-4-5-9-21(15)19(27)25(20(28)23-21)14-18(26)22-16-7-2-3-8-17(16)24-10-12-29-13-11-24/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,22,26)(H,23,28)/t15-,21-/m0/s1
SMILES: CN(CC1=C(C=C(C=C1)OC)OC)C(=O)[C@H]2C[C@H]3C[C@@H]2C=C3
InChI: InChI=1S/C18H23NO3/c1-19(18(20)16-9-12-4-5-13(16)8-12)11-14-6-7-15(21-2)10-17(14)22-3/h4-7,10,12-13,16H,8-9,11H2,1-3H3/t12-,13+,16+/m1/s1
SMILES: C[C@@]1([C@@](N(C(=O)O1)CC2=CC=CC=C2)(C)O)CC3=CC=CC=C3
InChI: InChI=1S/C19H21NO3/c1-18(13-15-9-5-3-6-10-15)19(2,22)20(17(21)23-18)14-16-11-7-4-8-12-16/h3-12,22H,13-14H2,1-2H3/t18-,19+/m0/s1
SMILES: C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C
InChI: InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5[C@@]3(CC/C(=N\N=C(N)N)/C5)C
InChI: InChI=1S/C24H36N4O3/c1-22-8-5-16(27-28-21(25)26)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)30)14-11-20(29)31-13-14/h11,15,17-19,30H,3-10,12-13H2,1-2H3,(H4,25,26,28)/b27-16+/t15?,17-,18?,19?,22+,23-,24+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=[N+](C=C3N)C)OC(O2)(C)C.[I-]
InChI: InChI=1S/C14H22N3O5.HI/c1-8(18)19-6-9-11-12(22-14(2,3)21-11)13(20-9)17-7-16(4)5-10(17)15;/h5,7,9,11-13H,6,15H2,1-4H3;1H/q+1;/p-1/t9-,11-,12-,13-;/m1./s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C14H13F3N2O3S2/c1-8(20)18-13-19(11-6-24(21,22)7-12(11)23-13)10-4-2-3-9(5-10)14(15,16)17/h2-5,11-12H,6-7H2,1H3/t11-,12+/m1/s1
SMILES: CC(C)C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C(C)(C)C)[C@@]3([NH2+]1)C4=C(C=CC(=C4)Cl)NC3=O
InChI: InChI=1S/C21H26ClN3O3/c1-10(2)8-14-15-16(18(27)25(17(15)26)20(3,4)5)21(24-14)12-9-11(22)6-7-13(12)23-19(21)28/h6-7,9-10,14-16,24H,8H2,1-5H3,(H,23,28)/p+1/t14-,15-,16+,21+/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCOCC3=C)C
InChI: InChI=1S/C27H44O2/c1-20(9-6-16-26(3,4)28)24-14-15-25-23(10-7-17-27(24,25)5)13-12-22-11-8-18-29-19-21(22)2/h12-13,20,24-25,28H,2,6-11,14-19H2,1,3-5H3/b22-12-,23-13+/t20-,24-,25+,27-/m1/s1
SMILES: CC(=O)NC1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)Br
InChI: InChI=1S/C20H19BrN2O/c1-12(24)22-15-9-10-19-18(11-15)16-3-2-4-17(16)20(23-19)13-5-7-14(21)8-6-13/h2-3,5-11,16-17,20,23H,4H2,1H3,(H,22,24)/t16-,17-,20+/m1/s1
SMILES: C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=CC=C2N(C1=O)CC(=O)NCCCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)C5=CC=CC=C5)NC(=O)CC6=CC=C(C=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C50H57N7O8S/c1-32(53-42(59)29-33-23-25-35(26-24-33)46(61)34-15-5-2-6-16-34)48(62)55-45-47(36-17-7-3-8-18-36)65-39-20-10-9-19-38(39)57(49(45)63)30-43(60)52-28-14-4-13-27-51-41(58)22-12-11-21-40-44-37(31-66-40)54-50(64)56-44/h2-3,5-10,15-20,23-26,32,37,40,44-45,47H,4,11-14,21-22,27-31H2,1H3,(H,51,58)(H,52,60)(H,53,59)(H,55,62)(H2,54,56,64)/t32-,37-,40-,44-,45-,47+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(CCC2=CC=CC=C2)O[Si](C)(C)C)C(C)C
InChI: InChI=1S/C22H38O2Si/c1-17(2)20-14-12-18(3)16-21(20)23-22(24-25(4,5)6)15-13-19-10-8-7-9-11-19/h7-11,17-18,20-22H,12-16H2,1-6H3/t18-,20+,21-,22?/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)CC5=CC=CS5)C6=CC(=C(C=C6)O)C
InChI: InChI=1S/C29H25NO5S/c1-14-10-16(5-8-22(14)31)24-18-6-7-19-25(29(35)30(28(19)34)13-17-4-3-9-36-17)20(18)12-21-23(32)11-15(2)27(33)26(21)24/h3-6,8-11,19-20,24-25,31H,7,12-13H2,1-2H3/t19-,20+,24-,25-/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@@H]6C(=CCN7N6C(=O)N(C7=O)C)[C@@H]([C@@]5(C4=O)C)C8=C(C=CC9=CC=CC=C98)O)C
InChI: InChI=1S/C37H31ClN6O5S/c1-18-23-15-20(38)10-12-28(23)50-32(18)25-17-29(41(4)39-25)43-33(46)24-16-26-22(13-14-42-35(48)40(3)36(49)44(26)42)31(37(24,2)34(43)47)30-21-8-6-5-7-19(21)9-11-27(30)45/h5-13,15,17,24,26,31,45H,14,16H2,1-4H3/t24-,26+,31+,37+/m0/s1
SMILES: CC(C)COC1=CC=C(C=C1)C(=O)O[C@H]2CC(OC[C@H]2CN(C)C)(C)C
InChI: InChI=1S/C21H33NO4/c1-15(2)13-24-18-9-7-16(8-10-18)20(23)26-19-11-21(3,4)25-14-17(19)12-22(5)6/h7-10,15,17,19H,11-14H2,1-6H3/t17-,19+/m1/s1
SMILES: CCOCC(=O)[O-].CCOCC(=O)[O-].C1CC[C@H]([C@@H](C1)N)N.[Pt+2]
InChI: InChI=1S/C6H14N2.2C4H8O3.Pt/c7-5-3-1-2-4-6(5)8;2*1-2-7-3-4(5)6;/h5-6H,1-4,7-8H2;2*2-3H2,1H3,(H,5,6);/q;;;+2/p-2/t5-,6-;;;/m1.../s1
SMILES: C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1C(=O)C5=C3C(=C(C=C5)O)O4)O
InChI: InChI=1S/C19H19NO5/c1-2-8-20-9-7-18-13-10-3-4-11(21)15(13)25-17(18)12(22)5-6-19(18,24)16(20)14(10)23/h2-4,16-17,21,24H,1,5-9H2/t16-,17+,18+,19-/m1/s1
SMILES: CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2(/C=C/[C@]34C[C@@H]3C[C@@H](C4)O[Si](C)(C)C(C)(C)C)O)C
InChI: InChI=1S/C38H72O3Si2/c1-13-43(14-2,15-3)41-35(8,9)21-16-18-29(4)32-19-20-33-36(32,10)22-17-23-38(33,39)25-24-37-27-30(37)26-31(28-37)40-42(11,12)34(5,6)7/h24-25,29-33,39H,13-23,26-28H2,1-12H3/b25-24+/t29-,30+,31+,32-,33-,36-,37-,38?/m1/s1
SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)N3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C21H24ClNO4/c1-13-9-21(25)27-18-11-19(16(22)10-15(13)18)26-12-20(24)23-8-4-6-14-5-2-3-7-17(14)23/h9-11,14,17H,2-8,12H2,1H3/t14-,17+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=C3N2C=C(C=C3Cl)Cl
InChI: InChI=1S/C16H20Cl2N4OS/c1-9-4-3-5-13(10(9)2)19-14(23)8-24-16-21-20-15-12(18)6-11(17)7-22(15)16/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,23)/t9-,10+,13+/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NNC(=S)N2[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)/t14-,15+,16+,19+/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N)NC(=O)C3=CC=CO3)O)O
InChI: InChI=1S/C21H23N3O6/c22-19(27)15(9-12-5-2-1-3-6-12)24-20(28)13-10-14(18(26)16(25)11-13)23-21(29)17-7-4-8-30-17/h1-8,10,14-16,18,25-26H,9,11H2,(H2,22,27)(H,23,29)(H,24,28)/t14-,15-,16-,18-/m1/s1
SMILES: COC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C41H29ClF7N3O6/c1-58-31-4-2-3-28(34(31)53)33-26-13-14-27-32(37(56)51(35(27)54)25-16-20(40(44,45)46)15-21(17-25)41(47,48)49)29(26)18-30-36(55)52(50-24-11-9-23(43)10-12-24)38(57)39(30,33)19-5-7-22(42)8-6-19/h2-13,15-17,27,29-30,32-33,50,53H,14,18H2,1H3/t27-,29+,30-,32-,33+,39+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H](OC([C@@H](C1O)O)CO)OCC2=CC=CC=C2
InChI: InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11?,12-,13-,14?,15+/m0/s1
SMILES: CC12C=C([C@@H]3C1([C@@H]3C(=C2)C4=CC=CC=N4)C)C5=CC=CC=N5
InChI: InChI=1S/C20H18N2/c1-19-11-13(15-7-3-5-9-21-15)17-18(20(17,19)2)14(12-19)16-8-4-6-10-22-16/h3-12,17-18H,1-2H3/t17-,18+,19?,20?
SMILES: CC1(O[C@H]2CN([C@@H]([C@H]([C@@H]2O1)O)C=C)CC3=CC=CC=C3)C
InChI: InChI=1S/C17H23NO3/c1-4-13-15(19)16-14(20-17(2,3)21-16)11-18(13)10-12-8-6-5-7-9-12/h4-9,13-16,19H,1,10-11H2,2-3H3/t13-,14+,15-,16-/m1/s1
SMILES: CC1=C(SC(=[N+]1C)N(C)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O)C(=O)N
InChI: InChI=1S/C21H24N8O6S3/c1-8-14(15(22)30)38-21(28(8)3)27(2)5-9-6-36-18-12(17(32)29(18)13(9)19(33)34)25-16(31)11(26-35-4)10-7-37-20(23)24-10/h7,12,18H,5-6H2,1-4H3,(H5-,22,23,24,25,30,31,33,34)/p+1/b26-11-/t12-,18-/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=C(NN=C5C=C4)COCC6=CC=CC=C6)CC7=CC=CC=C7)O)O
InChI: InChI=1S/C42H43N5O4/c43-34-18-10-17-32(21-34)25-46-38(23-29-11-4-1-5-12-29)40(48)41(49)39(24-30-13-6-2-7-14-30)47(42(46)50)26-33-19-20-36-35(22-33)37(45-44-36)28-51-27-31-15-8-3-9-16-31/h1-22,38-41,48-49H,23-28,43H2,(H,44,45)/t38-,39-,40+,41+/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C=C[C@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h9-10,12-13,19-21,23-24,26-27,31H,11,14-18H2,1-8H3/b10-9+/t20-,21+,23+,24+,26-,27-,29+,30+/m0/s1
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4C(=O)C6=C[C@@H](C[C@@H](O6)OCCCCO)C7=CC=CC=C7)OC)OC)OC)OC
InChI: InChI=1S/C45H58N2O8/c1-6-29-28-46-16-14-31-22-39(50-2)41(52-4)26-35(31)37(46)20-33(29)21-38-36-27-42(53-5)40(51-3)23-32(36)15-17-47(38)45(49)43-24-34(30-12-8-7-9-13-30)25-44(55-43)54-19-11-10-18-48/h7-9,12-13,22-24,26-27,29,33-34,37-38,44,48H,6,10-11,14-21,25,28H2,1-5H3/t29-,33+,34-,37-,38+,44+/m0/s1
SMILES: C1=CC(=CC=C1N[C@H]2C=C([C@H](C(=O)[C@H]2O)O)CO)[N+](=O)[O-]
InChI: InChI=1S/C13H14N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-5,10-12,14,16-18H,6H2/t10-,11+,12-/m0/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=CC(=C1)[C@H]2O[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)CO)C)CN4CCC5=CC(=C(C=C5C4)OC)OC
InChI: InChI=1S/C35H43N3O8/c1-5-44-32(40)18-36-35(41)37-28-8-6-7-26(15-28)34-45-31(22(2)33(46-34)24-11-9-23(21-39)10-12-24)20-38-14-13-25-16-29(42-3)30(43-4)17-27(25)19-38/h6-12,15-17,22,31,33-34,39H,5,13-14,18-21H2,1-4H3,(H2,36,37,41)/t22-,31+,33+,34+/m1/s1
SMILES: C/C(=N\C1=C2C(=NC=N1)N(C=N2)[C@H]3C=C[C@H]4[C@@H]([C@H]3O)OC(O4)(C)C)/N(C)C
InChI: InChI=1S/C18H24N6O3/c1-10(23(4)5)22-16-13-17(20-8-19-16)24(9-21-13)11-6-7-12-15(14(11)25)27-18(2,3)26-12/h6-9,11-12,14-15,25H,1-5H3/b22-10+/t11-,12-,14-,15-/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C(=CC=C6)OCC)O)Cl)C7=CC=C(C=C7)F)Cl
InChI: InChI=1S/C36H31Cl2FN2O6/c1-3-19-8-12-21(13-9-19)40-31(43)24-17-16-23-26(28(24)32(40)44)18-35(37)33(45)41(22-14-10-20(39)11-15-22)34(46)36(35,38)29(23)25-6-5-7-27(30(25)42)47-4-2/h5-16,24,26,28-29,42H,3-4,17-18H2,1-2H3/t24-,26+,28-,29+,35+,36-/m0/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(C[C@@](C(=O)C4)(C)O)C)C
InChI: InChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-25(29)28(6,30)17-27(20,5)24(21)14-15-26(22,23)4/h18-24,30H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,26-,27+,28-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12[C@H](C[C@H](O2)N3C=NC4=C(N=CN=C43)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H45N5O3Si2/c1-23(2,3)34(7,8)32-17-12-11-13-25(17)18(33-35(9,10)24(4,5)6)14-19(31-25)30-16-29-20-21(26)27-15-28-22(20)30/h15-19H,11-14H2,1-10H3,(H2,26,27,28)/t17-,18+,19+,25-/m1/s1
SMILES: CC1=C(C(=NN1CC2=CC=CC=C2)C)CNC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C22H29N3O/c1-15-21(16(2)25(24-15)14-17-6-4-3-5-7-17)13-23-22(26)12-20-11-18-8-9-19(20)10-18/h3-7,18-20H,8-14H2,1-2H3,(H,23,26)/t18-,19+,20+/m0/s1
SMILES: CCC(=O)N(CCN1CCOCC1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C26H37N3O8/c1-3-21(32)29(6-5-28-7-10-36-11-8-28)19-14-18(26(34)27-4-9-30)22-17-12-16(15-31)13-20(35-2)24(17)37-25(22)23(19)33/h12-14,19,22-23,25,30-31,33H,3-11,15H2,1-2H3,(H,27,34)/t19-,22+,23+,25+/m1/s1
SMILES: C[N@@+]1(CCC2=CC(=C(C=C2[C@@H]1C3=CC=CC=C3)OC)OC)[CH2-]
InChI: InChI=1S/C19H23NO2/c1-20(2)11-10-15-12-17(21-3)18(22-4)13-16(15)19(20)14-8-6-5-7-9-14/h5-9,12-13,19H,1,10-11H2,2-4H3/t19-,20+/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)N[C@H](CC4=CC=CC=C4)C(=O)C)CSC5=NN=C(S5)C
InChI: InChI=1S/C33H36N4O5S2/c1-20-29(19-43-33-37-36-22(3)44-33)41-31(42-30(20)25-14-12-24(18-38)13-15-25)26-10-7-11-27(17-26)34-32(40)35-28(21(2)39)16-23-8-5-4-6-9-23/h4-15,17,20,28-31,38H,16,18-19H2,1-3H3,(H2,34,35,40)/t20-,28+,29+,30+,31?/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C15H27NO11/c1-5(19)16-8-13(10(21)7(4-18)25-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)26-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14+,15-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=C(N(C(=C2)C)C3=NOC(=C3)C)C)/C#N
InChI: InChI=1S/C21H26N4O2/c1-13-7-5-6-8-19(13)23-21(26)18(12-22)11-17-9-14(2)25(16(17)4)20-10-15(3)27-24-20/h9-11,13,19H,5-8H2,1-4H3,(H,23,26)/b18-11+/t13-,19+/m1/s1
SMILES: C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@@H]([C@@H](C(O2)CO)F)O
InChI: InChI=1S/C8H10FN3O5/c9-5-4(3-13)17-7(6(5)14)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4?,5-,6-,7-/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN(CC4=CC=C(C=C4)OC)CC5=CC=CO5)C
InChI: InChI=1S/C28H35NO4/c1-19-6-4-12-28(2)15-26-23(14-25(19)28)24(27(30)33-26)18-29(17-22-7-5-13-32-22)16-20-8-10-21(31-3)11-9-20/h5,7-11,13-14,19,23-24,26H,4,6,12,15-18H2,1-3H3/t19-,23+,24+,26+,28+/m0/s1
SMILES: CCCC[C@@H](CC)CNC(=O)CN1C(=O)[C@]2(CCCC[C@@H]2C)NC1=O
InChI: InChI=1S/C19H33N3O3/c1-4-6-10-15(5-2)12-20-16(23)13-22-17(24)19(21-18(22)25)11-8-7-9-14(19)3/h14-15H,4-13H2,1-3H3,(H,20,23)(H,21,25)/t14-,15+,19+/m0/s1
SMILES: COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)Cl
InChI: InChI=1S/C11H13ClN4O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3/t5-,6+,7+/m0/s1
SMILES: C[C@H]1[C@@]2([C@](CC(=O)C3=C(C4=C(C=CC=C4O)[C@@]5(C32C6=C(O5)C7=C(C=C6)C(=O)C8=C(C7=O)C(=CC(=C8)C)O)O1)O)(C)O)O
InChI: InChI=1S/C32H24O10/c1-12-9-15-21(19(34)10-12)26(37)22-14(25(15)36)7-8-17-28(22)42-32-16-5-4-6-18(33)23(16)27(38)24-20(35)11-29(3,39)31(40,13(2)41-32)30(17,24)32/h4-10,13,33-34,38-40H,11H2,1-3H3/t13-,29+,30?,31-,32+/m0/s1