EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCN(CC)C(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2C=CC3)C(=O)[O-]
InChI: InChI=1S/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23)/p-1/t12-,13-,16-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)O)OC)CO)O)O)O)O)O
InChI: InChI=1S/C26H30O15/c1-8-18(30)21(33)23(35)25(37-8)41-24-22(34)20(32)16(7-27)40-26(24)39-14-6-12-10(5-13(14)36-2)19(31)17-11(29)3-9(28)4-15(17)38-12/h3-6,8,16,18,20-30,32-35H,7H2,1-2H3/t8-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3
InChI: InChI=1S/C21H33N3O3S/c1-17-8-6-7-11-20(17)22-21(25)18(2)23-12-14-24(15-13-23)28(26,27)16-19-9-4-3-5-10-19/h3-5,9-10,17-18,20H,6-8,11-16H2,1-2H3,(H,22,25)/t17-,18+,20-/m0/s1
SMILES: C[C@]1([C@H](OC([C@@H]1O)O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H20O7/c1-20(27-18(23)14-10-6-3-7-11-14)15(26-19(24)16(20)21)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16,19,21,24H,12H2,1H3/t15-,16+,19?,20-/m1/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=N\N3C(=NNC3=S)COC4=CC=C(C=C4)C(C)C
InChI: InChI=1S/C21H24N4O2S/c1-13(2)15-4-6-16(7-5-15)26-12-20-23-24-21(28)25(20)22-11-17-8-9-19(27-17)18-10-14(18)3/h4-9,11,13-14,18H,10,12H2,1-3H3,(H,24,28)/b22-11-/t14-,18+/m0/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@@H]([NH2+][C@]3([C@@H]2C1=O)C4=C(C=CC(=C4)C)NC3=O)C
InChI: InChI=1S/C19H23N3O3/c1-4-5-8-22-16(23)14-11(3)21-19(15(14)17(22)24)12-9-10(2)6-7-13(12)20-18(19)25/h6-7,9,11,14-15,21H,4-5,8H2,1-3H3,(H,20,25)/p+1/t11-,14+,15-,19-/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)C4=CC=CC=C4CNC(=O)OCC=C)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C38H40N2O6S/c1-4-21-44-38(43)39-22-31-7-5-6-8-34(31)28-13-15-30(16-14-28)37-45-35(24-47-33-19-17-32(18-20-33)40-26(3)42)25(2)36(46-37)29-11-9-27(23-41)10-12-29/h4-20,25,35-37,41H,1,21-24H2,2-3H3,(H,39,43)(H,40,42)/t25-,35+,36+,37+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCNC(=O)C3=C(C(=C(C(=C3F)F)N=[N+]=[N-])F)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C18H20F4N7O14P3/c19-12-11(13(20)15(22)16(14(12)21)27-28-23)17(31)25-3-2-24-9-1-4-29(18(32)26-9)10-5-7(30)8(41-10)6-40-45(36,37)43-46(38,39)42-44(33,34)35/h1,4,7-8,10,30H,2-3,5-6H2,(H,25,31)(H,36,37)(H,38,39)(H,24,26,32)(H2,33,34,35)/t7-,8+,10+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)C2=NO[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H11ClN2O4/c19-11-6-8-12(9-7-11)21-17(23)13-14(20-25-16(13)18(21)24)15(22)10-4-2-1-3-5-10/h1-9,13,16H/t13-,16-/m0/s1
SMILES: CCN1C=C(C=C(C1=O)F)C2=N[C@H]([C@@](N2)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)C(F)F)C
InChI: InChI=1S/C23H20F4N4O/c1-3-31-12-14(10-18(25)22(31)32)21-29-13(2)23(30-21,15-4-7-17(24)8-5-15)16-6-9-19(20(26)27)28-11-16/h4-13,20H,3H2,1-2H3,(H,29,30)/t13-,23+/m0/s1
SMILES: C[C@@H]1C[NH+]([C@@H]([C@H]([C@]12C(=O)NC(=O)N2)C)C3=CC=CC=C3)C
InChI: InChI=1S/C16H21N3O2/c1-10-9-19(3)13(12-7-5-4-6-8-12)11(2)16(10)14(20)17-15(21)18-16/h4-8,10-11,13H,9H2,1-3H3,(H2,17,18,20,21)/p+1/t10-,11-,13+,16+/m1/s1
SMILES: C[C@]12CCC3C(C1C[C@H](C2=C)O)[C@@H]([C@H](C4=C3C=CC(=C4)O)F)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C33H46F6O2S/c1-21-28(41)20-27-29-24(14-16-31(21,27)2)23-13-12-22(40)19-26(23)30(34)25(29)11-8-6-4-3-5-7-9-17-42-18-10-15-32(35,36)33(37,38)39/h12-13,19,24-25,27-30,40-41H,1,3-11,14-18,20H2,2H3/t24?,25-,27?,28+,29?,30+,31+/m0/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)C(=O)O)C)C(=O)O)C
InChI: InChI=1S/C26H38O7/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-19(24(32)33)26(16,17)3)25(2)9-8-14(23(30)31)10-15(25)11-20(22)27/h13-19,22H,4-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14+,15-,16+,17-,18-,19+,22-,25-,26+/m0/s1
SMILES: C1=CC(=CC=C1C#N)C(=O)C2=CC=C(C=C2)O[C@@H]3[C@@H]4[C@@H](O4)[C@H](O3)CO
InChI: InChI=1S/C19H15NO5/c20-9-11-1-3-12(4-2-11)16(22)13-5-7-14(8-6-13)23-19-18-17(25-18)15(10-21)24-19/h1-8,15,17-19,21H,10H2/t15-,17+,18+,19+/m1/s1
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)C)O
InChI: InChI=1S/C36H68NO13P/c1-4-6-8-10-12-14-16-18-20-22-28(40)24-31(41)37-33-35(34(50-51(44,45)46)30(26-38)48-36(33)43)49-32(42)25-29(47-27(3)39)23-21-19-17-15-13-11-9-7-5-2/h28-30,33-36,38,40,43H,4-26H2,1-3H3,(H,37,41)(H2,44,45,46)/t28-,29+,30-,33-,34-,35-,36-/m1/s1
SMILES: C[C@@]1(C[C@@H]1[C@H]2C[C@@H]2CCCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)CCC=O
InChI: InChI=1S/C29H40O2Si/c1-28(2,3)32(24-14-7-5-8-15-24,25-16-9-6-10-17-25)31-20-11-13-23-21-26(23)27-22-29(27,4)18-12-19-30/h5-10,14-17,19,23,26-27H,11-13,18,20-22H2,1-4H3/t23-,26-,27+,29-/m0/s1
SMILES: CC1=C[C@H]2[C@H](CC3(C[C@H]2[C@H](C)COCC4=CC=C(C=C4)OC)OCCO3)[C@@H](C1)[C@@H](C(C)C)C(=O)O
InChI: InChI=1S/C29H42O6/c1-18(2)27(28(30)31)24-13-19(3)12-23-25(14-29(15-26(23)24)34-10-11-35-29)20(4)16-33-17-21-6-8-22(32-5)9-7-21/h6-9,12,18,20,23-27H,10-11,13-17H2,1-5H3,(H,30,31)/t20-,23-,24-,25+,26+,27-/m1/s1
SMILES: CS(=O)(=O)C1[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
InChI: InChI=1S/C35H38O7S/c1-43(36,37)35-34(41-25-30-20-12-5-13-21-30)33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(42-35)26-38-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35?/m1/s1
SMILES: CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H24O8S/c1-7(2)24-15-14(22-10(5)19)13(21-9(4)18)12(20-8(3)17)11(6-16)23-15/h7,11-16H,6H2,1-5H3/t11-,12+,13+,14-,15+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5C6(OCCO6)CO)C)O3
InChI: InChI=1S/C23H36O4/c1-21-10-8-18-20(27-18)17(21)4-3-14-15-5-6-19(22(15,2)9-7-16(14)21)23(13-24)25-11-12-26-23/h14-20,24H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21+,22-/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)OC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C23H24N2O5/c1-14(21(27)24-17-11-10-15-6-2-3-7-16(15)12-17)30-20(26)13-25-22(28)18-8-4-5-9-19(18)23(25)29/h2-3,6-7,10-12,14,18-19H,4-5,8-9,13H2,1H3,(H,24,27)/t14-,18-,19-/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)SC4=CC=CC=C4)O
InChI: InChI=1S/C20H22O5S/c1-22-20-16(21)18(26-14-10-6-3-7-11-14)17-15(24-20)12-23-19(25-17)13-8-4-2-5-9-13/h2-11,15-21H,12H2,1H3/t15-,16+,17-,18+,19-,20+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCN(CC6)C7=CC=CC=C7O)O)C(=C5)C(=O)C8=CC=C(O8)C9=C(C=CC(=C9)C(F)(F)F)Cl)O)C
InChI: InChI=1S/C44H48ClF3N2O5/c1-39-14-11-28(51)24-41(39)17-18-43(30(25-41)38(53)35-10-9-34(55-35)29-23-27(44(46,47)48)7-8-31(29)45)36(39)12-15-40(2)37(43)13-16-42(40,54)26-49-19-21-50(22-20-49)32-5-3-4-6-33(32)52/h3-10,17-18,23,25,28,36-37,51-52,54H,11-16,19-22,24,26H2,1-2H3/t28?,36-,37-,39-,40+,41+,42-,43-/m1/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@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O
InChI: InChI=1S/C37H38O18/c1-15-33(54-25(42)10-5-16-3-7-18(38)8-4-16)30(46)32(48)36(51-15)50-14-24-27(43)29(45)31(47)37(53-24)55-35-28(44)26-21(41)12-19(39)13-23(26)52-34(35)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27,29-33,36-41,43,45-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,29-,30-,31+,32+,33-,36+,37-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)[C@@H](CC(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C32H32N2O3/c1-17(2)16-24(30(35)33-29-18(3)10-9-11-19(29)4)34-31(36)27-25-20-12-5-6-13-21(20)26(28(27)32(34)37)23-15-8-7-14-22(23)25/h5-15,17,24-28H,16H2,1-4H3,(H,33,35)/t24-,25?,26?,27+,28+/m1/s1
SMILES: CC[C@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[C@H](C)Cl
InChI: InChI=1S/C27H43ClN7O11PS/c1-4-12-5-6-30-13(7-12)25(40)34-15(11(2)28)21-19(38)22(20(39)27(45-21)48-3)46-47(41,42)43-8-14-17(36)18(37)26(44-14)35-10-33-16-23(29)31-9-32-24(16)35/h9-15,17-22,26-27,30,36-39H,4-8H2,1-3H3,(H,34,40)(H,41,42)(H2,29,31,32)/t11-,12-,13-,14+,15+,17+,18+,19-,20+,21+,22-,26+,27+/m0/s1
SMILES: C/C=C(\C)/CNC1=C(C(=O)C2C(C1=O)[C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)C)C
InChI: InChI=1S/C21H29N3O5/c1-6-10(2)7-22-16-11(3)18(26)17-15(19(16)27)13(9-29-12(4)25)21(28-5)20-14(23-20)8-24(17)21/h6,13-15,17,20,22-23H,7-9H2,1-5H3/b10-6+/t13-,14+,15?,17?,20+,21-/m1/s1
SMILES: C1C[C@@H]([C@H]2CC(=O)N(C(=O)N2C1)CC3=CC=CC=C3)NC(C#N)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C35H36N6O4/c36-20-31(38-29-16-9-17-40-32(29)19-33(42)41(35(40)44)22-24-10-3-1-4-11-24)30(18-26-21-37-28-15-8-7-14-27(26)28)39-34(43)45-23-25-12-5-2-6-13-25/h1-8,10-15,21,29-32,37-38H,9,16-19,22-23H2,(H,39,43)/t29-,30-,31?,32+/m0/s1
SMILES: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)[C@]3(C[C@H]3C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C24H25NO4/c1-23(2,3)29-22(27)25-15-19(17-12-8-9-13-20(17)25)24(21(26)28-4)14-18(24)16-10-6-5-7-11-16/h5-13,15,18H,14H2,1-4H3/t18-,24+/m0/s1
SMILES: CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C22H30N2O4S/c1-14(25)23-21-20(17-8-4-5-9-18(17)29-21)22(27)28-13-19(26)24-11-10-15-6-2-3-7-16(15)12-24/h15-16H,2-13H2,1H3,(H,23,25)/t15-,16+/m0/s1
SMILES: CCOCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2C(=O)CCC3=CC4=C(C=C3)OC=C4)O)O)O)O
InChI: InChI=1S/C27H30O11/c1-2-34-14-22(30)36-13-21-24(31)25(32)26(33)27(38-21)37-20-5-3-4-17(28)23(20)18(29)8-6-15-7-9-19-16(12-15)10-11-35-19/h3-5,7,9-12,21,24-28,31-33H,2,6,8,13-14H2,1H3/t21-,24-,25+,26-,27-/m1/s1
SMILES: C[C@@H]1[C@H](OC(O[C@@H]1[C@H](C)CCC(=O)/C(=C/C[C@@H](C)C[C@H](CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OC)/C)(C)C)CCOCC4=CC=CC=C4
InChI: InChI=1S/C47H68O6Si/c1-35(32-40(49-10)34-51-54(46(5,6)7,41-22-16-12-17-23-41)42-24-18-13-19-25-42)26-27-36(2)43(48)29-28-37(3)45-38(4)44(52-47(8,9)53-45)30-31-50-33-39-20-14-11-15-21-39/h11-25,27,35,37-38,40,44-45H,26,28-34H2,1-10H3/b36-27+/t35-,37-,38-,40-,44-,45-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H](CC(=O)O2)[C@H](C(=O)[C@@H](C[C@@]3([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC(=CC(=O)NC4=CC5=CC=CC=C5N=C4)CO3)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)C)C)C)C
InChI: InChI=1S/C45H63N3O11/c1-11-35-45(8)32(19-37(50)59-45)26(4)38(51)24(2)20-44(7)41(58-43-39(52)34(48(9)10)16-25(3)56-43)27(5)40(28(6)42(53)57-35)54-22-29(23-55-44)17-36(49)47-31-18-30-14-12-13-15-33(30)46-21-31/h12-15,17-18,21,24-28,32,34-35,39-41,43,52H,11,16,19-20,22-23H2,1-10H3,(H,47,49)/t24-,25-,26-,27+,28-,32+,34+,35-,39-,40+,41-,43+,44-,45+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@H]2[C@H](CN(C2=O)C3CCCCC3)C=C1OC(=O)C)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C26H32N2O6/c1-16(29)33-15-21-22(34-17(2)30)13-18-14-28(20-11-7-4-8-12-20)26(32)23(18)24(21)25(31)27-19-9-5-3-6-10-19/h3,5-6,9-10,13,18,20-21,23-24H,4,7-8,11-12,14-15H2,1-2H3,(H,27,31)/t18-,21-,23+,24-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C(=C6)OC)O)OC)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C42H35ClN2O8/c1-22(46)23-12-14-27(15-13-23)44-38(48)30-17-16-29-31(35(30)40(44)50)21-32-39(49)45(28-11-7-10-26(43)20-28)41(51)42(32,25-8-5-4-6-9-25)36(29)24-18-33(52-2)37(47)34(19-24)53-3/h4-16,18-20,30-32,35-36,47H,17,21H2,1-3H3/t30-,31+,32-,35-,36-,42+/m0/s1
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)/C(=N/O)/C
InChI: InChI=1S/C18H33N3O6S/c1-5-6-10-7-11(21(3)8-10)17(25)19-12(9(2)20-26)16-14(23)13(22)15(24)18(27-16)28-4/h10-16,18,22-24,26H,5-8H2,1-4H3,(H,19,25)/b20-9+/t10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=CC=CC=C3C=C2O)O)O)O
InChI: InChI=1S/C15H16O6/c16-10-5-8-3-1-2-4-9(8)6-12(10)21-15-14(19)13(18)11(17)7-20-15/h1-6,11,13-19H,7H2/t11-,13+,14-,15+/m1/s1
SMILES: CO[C@H]1CC2=C(C=C(C=C2OC)OC)O[C@@H]1C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C20H24O6/c1-21-13-9-16(23-3)14-11-19(25-5)20(26-17(14)10-13)12-6-7-15(22-2)18(8-12)24-4/h6-10,19-20H,11H2,1-5H3/t19-,20+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CI)C)O[C@@H]5CCCCO5
InChI: InChI=1S/C25H41IO2/c1-24-12-10-19(28-23-5-3-4-14-27-23)15-17(24)6-8-20-21-9-7-18(16-26)25(21,2)13-11-22(20)24/h17-23H,3-16H2,1-2H3/t17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC=C(C=C5)OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)N(C)C
InChI: InChI=1S/C39H36N4O6/c1-22-20-33(45)36-32(37(22)46)21-31-29(34(36)23-4-14-28(15-5-23)49-19-18-44)16-17-30-35(31)39(48)43(38(30)47)27-12-8-25(9-13-27)41-40-24-6-10-26(11-7-24)42(2)3/h4-16,20,30-31,34-35,44H,17-19,21H2,1-3H3/t30-,31+,34-,35-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@](CCCC2(C)C)(C3=C1OC4=C(C(=C(C=C34)OC)OC)Br)C
InChI: InChI=1S/C23H31BrO3/c1-13-8-9-16-22(2,3)10-7-11-23(16,4)17-14-12-15(25-5)21(26-6)18(24)20(14)27-19(13)17/h12-13,16H,7-11H2,1-6H3/t13-,16+,23+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O[C@H]4CC[C@@H]5C6CC[C@]7(C(C6CCC5=C4)CC[C@]7(C#C)O)C)CCC8=CC(=O)CC[C@]38C
InChI: InChI=1S/C43H58O6/c1-5-43(47)23-19-36-32-9-6-26-24-29(8-11-30(26)31(32)17-22-42(36,43)4)48-38(45)14-15-39(46)49-37-13-12-34-33-10-7-27-25-28(44)16-20-40(27,2)35(33)18-21-41(34,37)3/h1,24-25,29-37,47H,6-23H2,2-4H3/t29-,30-,31?,32?,33-,34-,35-,36?,37-,40-,41-,42-,43-/m0/s1
SMILES: C[C@@H]1CN2[C@H]([C@@H](O1)C)C3(CC4=C2C=C(C=C4)C5=CC(=CC=C5)C(=O)OC)C(=O)NC(=O)NC3=O
InChI: InChI=1S/C25H25N3O6/c1-13-12-28-19-10-16(15-5-4-6-17(9-15)21(29)33-3)7-8-18(19)11-25(20(28)14(2)34-13)22(30)26-24(32)27-23(25)31/h4-10,13-14,20H,11-12H2,1-3H3,(H2,26,27,30,31,32)/t13-,14+,20-/m1/s1
SMILES: CC1(CO[C@@]([C@@H]1O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)(C#C[Si](C)(C)C(C)(C)C)C(C=C)(C#C[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O)C
InChI: InChI=1S/C51H66O3Si3/c1-15-50(52,36-39-56(47(5,6)7,41-28-20-16-21-29-41)42-30-22-17-23-31-42)51(37-38-55(13,14)46(2,3)4)45(49(11,12)40-53-51)54-57(48(8,9)10,43-32-24-18-25-33-43)44-34-26-19-27-35-44/h15-35,45,52H,1,40H2,2-14H3/t45-,50?,51-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H](CC[C@H](CN=[N+]=[N-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)NC(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C45H54N4O10/c1-45(2,3)59-42(51)37(48-44(52)56-30-35-22-14-7-15-23-35)25-24-36(26-47-49-46)57-43-39(50)41(55-29-34-20-12-6-13-21-34)40(54-28-33-18-10-5-11-19-33)38(58-43)31-53-27-32-16-8-4-9-17-32/h4-23,36-41,43,50H,24-31H2,1-3H3,(H,48,52)/t36-,37+,38-,39-,40+,41-,43-/m1/s1
SMILES: CN1CC[C@@]23COC4=C(C=CC(=C42)C[C@@H]1[C@@]3(/C=C\C(=O)OC)NC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)OC
InChI: InChI=1S/C26H23F5N2O5/c1-33-9-8-25-11-38-23-13(36-2)5-4-12(17(23)25)10-14(33)26(25,7-6-15(34)37-3)32-24(35)16-18(27)20(29)22(31)21(30)19(16)28/h4-7,14H,8-11H2,1-3H3,(H,32,35)/b7-6-/t14-,25-,26-/m1/s1
SMILES: C(CC(C(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)C(CCCN=C(N)N)N)O)O)O)O)O)O)N)CN=C(N)N
InChI: InChI=1S/C24H48N10O11/c25-9(3-1-5-31-23(27)28)19(41)33-7-11-13(35)15(37)17(39)21(43-11)45-22-18(40)16(38)14(36)12(44-22)8-34-20(42)10(26)4-2-6-32-24(29)30/h9-18,21-22,35-40H,1-8,25-26H2,(H,33,41)(H,34,42)(H4,27,28,31)(H4,29,30,32)/t9?,10?,11-,12-,13-,14-,15+,16+,17-,18-,21-,22-/m1/s1
SMILES: COC1=CC=CC(=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=S)NC5CCCCC5
InChI: InChI=1S/C21H28N6O3S/c1-28-15-9-5-6-13(10-15)20-24-25-26-27(20)17-12-30-18-16(11-29-19(17)18)23-21(31)22-14-7-3-2-4-8-14/h5-6,9-10,14,16-19H,2-4,7-8,11-12H2,1H3,(H2,22,23,31)/t16-,17-,18+,19+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C4=NC5=CC=CC=C5N=C4)CSC6=CC=CC=C6OC
InChI: InChI=1S/C35H33N3O5S/c1-22-31(21-44-32-13-6-5-12-30(32)41-2)42-35(43-33(22)24-16-14-23(20-39)15-17-24)25-8-7-9-26(18-25)37-34(40)29-19-36-27-10-3-4-11-28(27)38-29/h3-19,22,31,33,35,39H,20-21H2,1-2H3,(H,37,40)/t22-,31+,33+,35+/m1/s1
SMILES: CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC
InChI: InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1
SMILES: CC1=CC2=C(C(=C1)Cl)NC(=O)[C@@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)[O-])C(=O)N(C4=O)CC5=CC=CC=C5
InChI: InChI=1S/C24H22ClN3O5/c1-12-9-14-20(15(25)10-12)26-23(33)24(14)19-18(16(27-24)7-8-17(29)30)21(31)28(22(19)32)11-13-5-3-2-4-6-13/h2-6,9-10,16,18-19,27H,7-8,11H2,1H3,(H,26,33)(H,29,30)/t16-,18-,19+,24+/m1/s1
SMILES: CC1=CC=C(O1)[Si](C)(C)[C@@H](C=C)[C@@H]([C@@H]2[C@H](O2)CCCBr)O
InChI: InChI=1S/C16H25BrO3Si/c1-5-13(15(18)16-12(20-16)7-6-10-17)21(3,4)14-9-8-11(2)19-14/h5,8-9,12-13,15-16,18H,1,6-7,10H2,2-4H3/t12-,13+,15+,16+/m1/s1
SMILES: C[C@]12CC[C@H](CC1=CC[C@H]3[C@H]2CC[C@]4([C@H]3CC[C@]45CN(C6(O5)CCN(CC6)C)C)C)OC
InChI: InChI=1S/C28H46N2O2/c1-25-11-8-21(31-5)18-20(25)6-7-22-23(25)9-12-26(2)24(22)10-13-27(26)19-30(4)28(32-27)14-16-29(3)17-15-28/h6,21-24H,7-19H2,1-5H3/t21-,22+,23-,24+,25+,26+,27+/m1/s1
SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]([C@@H](N2[C@@H]([C@]13C4=C(C=CC(=C4)C#CC5(CCCCCC5)O)NC3=O)C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C47H47N3O7/c1-2-26-48-43(52)38-40-44(53)57-41(33-16-9-6-10-17-33)39(32-14-7-5-8-15-32)50(40)42(34-18-13-19-35(30-34)56-28-27-51)47(38)36-29-31(20-21-37(36)49-45(47)54)22-25-46(55)23-11-3-4-12-24-46/h2,5-10,13-21,29-30,38-42,51,55H,1,3-4,11-12,23-24,26-28H2,(H,48,52)(H,49,54)/t38-,39-,40-,41+,42+,47-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N=C(O2)CC3=N[C@H]([C@@H](O3)C4=CC=CC=C4)CSC5=CC=C(C=C5)[N+](=O)[O-])CSC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C33H28N4O6S2/c38-36(39)24-11-15-26(16-12-24)44-20-28-32(22-7-3-1-4-8-22)42-30(34-28)19-31-35-29(33(43-31)23-9-5-2-6-10-23)21-45-27-17-13-25(14-18-27)37(40)41/h1-18,28-29,32-33H,19-21H2/t28-,29-,32-,33-/m0/s1
SMILES: COC1=C(C=C(C=C1)CN2CCN(CC2)C[C@H]3C[C@H]4C[C@@H]3C=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C27H34N2O2/c1-30-26-10-8-23(17-27(26)31-20-21-5-3-2-4-6-21)18-28-11-13-29(14-12-28)19-25-16-22-7-9-24(25)15-22/h2-10,17,22,24-25H,11-16,18-20H2,1H3/t22-,24+,25-/m1/s1
SMILES: CC1=CC[C@@H]([C@@H]2[C@H]1[C@H]3C[C@@]4([C@H](CC[C@]([C@@H]2O3)(O4)C)O)C)C(C)C
InChI: InChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-20(5)15(21)8-9-19(4,23-20)18(22-14)17(13)16/h6,11,13-18,21H,7-10H2,1-5H3/t13-,14-,15+,16-,17-,18-,19-,20-/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)OCCO)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/C35H31N3O8/c1-35-28(32(41)37(34(35)43)21-5-3-2-4-6-21)19-27-25(30(35)20-7-13-24(14-8-20)46-18-17-39)15-16-26-29(27)33(42)36(31(26)40)22-9-11-23(12-10-22)38(44)45/h2-15,26-30,39H,16-19H2,1H3/t26-,27+,28-,29-,30-,35+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C(=CC=C4)C(F)(F)F
InChI: InChI=1S/C21H18F3NO2/c1-27-20(26)13-10-8-12(9-11-13)18-15-5-2-4-14(15)16-6-3-7-17(19(16)25-18)21(22,23)24/h2-4,6-11,14-15,18,25H,5H2,1H3/t14-,15+,18+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H](C(=C)NC3=NC(=NN23)CCCO)C(=O)N
InChI: InChI=1S/C18H23N5O4/c1-10-15(17(19)25)16(12-9-11(26-2)6-7-13(12)27-3)23-18(20-10)21-14(22-23)5-4-8-24/h6-7,9,15-16,24H,1,4-5,8H2,2-3H3,(H2,19,25)(H,20,21,22)/t15-,16+/m0/s1
SMILES: CNC(=S)N1[C@@H]([C@@H]2CCC3=CC=CC=C3C2=N1)C4=CC=C(C=C4)OC
InChI: InChI=1S/C20H21N3OS/c1-21-20(25)23-19(14-7-10-15(24-2)11-8-14)17-12-9-13-5-3-4-6-16(13)18(17)22-23/h3-8,10-11,17,19H,9,12H2,1-2H3,(H,21,25)/t17-,19-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)NCC2=CC=C(C=C2)C3=CSC(=N3)C
InChI: InChI=1S/C19H25N3S2/c1-13-5-3-4-6-17(13)22-19(23)20-11-15-7-9-16(10-8-15)18-12-24-14(2)21-18/h7-10,12-13,17H,3-6,11H2,1-2H3,(H2,20,22,23)/t13-,17-/m0/s1
SMILES: CCOC(=O)[C@@]1([C@@H](N(C1=O)C(C)(C)C)C2=CC=CC=C2)SC3=CC=CC=C3
InChI: InChI=1S/C22H25NO3S/c1-5-26-20(25)22(27-17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)23(19(22)24)21(2,3)4/h6-15,18H,5H2,1-4H3/t18-,22-/m0/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C34H58O2Si/c1-23(2)24(3)14-15-25(4)30-18-19-31-27(13-12-20-34(30,31)9)16-17-28-21-29(22-32(35)26(28)5)36-37(10,11)33(6,7)8/h14-17,23-25,29-32,35H,5,12-13,18-22H2,1-4,6-11H3/b15-14+,27-16+,28-17+/t24-,25+,29+,30+,31-,32-,34+/m0/s1
SMILES: CC(C)(C)OC(=O)NCCC[C@H]1[C@@H]2CCN([C@@H]2C3=CC4=C(C=C3N1)OCO4)C(=O)OC(C)(C)C
InChI: InChI=1S/C25H37N3O6/c1-24(2,3)33-22(29)26-10-7-8-17-15-9-11-28(23(30)34-25(4,5)6)21(15)16-12-19-20(32-14-31-19)13-18(16)27-17/h12-13,15,17,21,27H,7-11,14H2,1-6H3,(H,26,29)/t15-,17-,21-/m0/s1
SMILES: C[C@H]1[C@@H](OC2=C1C=C(C=C2OC)CCO)C3=CC(=C(C=C3)O)OC
InChI: InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3/t11-,18-/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)CS(=O)(=O)C4=CC=C(C=C4)Cl)C)[C@H](C)C(=O)N5CCSCC5)O
InChI: InChI=1S/C27H35ClN2O4S3/c1-16(26(32)30-10-12-35-13-11-30)20-8-9-27(3)14-21-24(17(2)23(27)25(20)31)29-22(36-21)15-37(33,34)19-6-4-18(28)5-7-19/h4-7,16-17,20,23,25,31H,8-15H2,1-3H3/t16-,17-,20-,23+,25-,27-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[Fe+3]
InChI: InChI=1S/C12H22O11.Fe/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;/h4-11,13-20H,1-3H2;/q;+3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1
SMILES: CCCCC[C@](C)(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
InChI: InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,19-,21-/m1/s1
SMILES: C1C(NC(=S)N=C1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C22H23N3O8S/c26-10-17-18(27)19(28)20(29)21(33-17)32-12-7-5-11(6-8-12)14-9-15(24-22(34)23-14)13-3-1-2-4-16(13)25(30)31/h1-8,15,17-21,26-29H,9-10H2,(H,24,34)/t15?,17-,18-,19+,20-,21-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=C(C=C(C=C3)OC)OC)C(=O)NC4=CC=C(C=C4)OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=CC=C6)C
InChI: InChI=1S/C46H54N2O7/c1-31-10-9-24-45(2)41(39-22-14-32(26-36(49)18-13-31)27-40(39)43(50)33-11-7-6-8-12-33)23-25-46(45,52)30-48(29-34-15-19-38(54-4)28-42(34)55-5)44(51)47-35-16-20-37(53-3)21-17-35/h6-8,10-12,14-17,19-22,27-28,36,41,49,52H,9,13,18,23-26,29-30H2,1-5H3,(H,47,51)/t36-,41-,45-,46+/m0/s1
SMILES: COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI: InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)OCCCCCCCCC(=O)OC)O)O)O)CO)O)O)CO)O)O
InChI: InChI=1S/C30H53NO18/c1-14(34)31-19-23(39)20(36)15(11-32)46-28(19)49-27-25(41)21(37)16(12-33)47-30(27)45-13-17-22(38)24(40)26(42)29(48-17)44-10-8-6-4-3-5-7-9-18(35)43-2/h15-17,19-30,32-33,36-42H,3-13H2,1-2H3,(H,31,34)/t15-,16-,17-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30+/m1/s1
SMILES: CC1=CC(=C(C=C1NC(=O)CN2CCC[C@@H]3[C@@H]2CCCC3)OC)[N+](=O)[O-]
InChI: InChI=1S/C19H27N3O4/c1-13-10-17(22(24)25)18(26-2)11-15(13)20-19(23)12-21-9-5-7-14-6-3-4-8-16(14)21/h10-11,14,16H,3-9,12H2,1-2H3,(H,20,23)/t14-,16+/m1/s1
SMILES: C[C@@H]1CC(=O)N2C3=C(C=CC(=C3)OC)[C@]4([C@@]2([C@@H]1C5(C4)OCCO5)C)C
InChI: InChI=1S/C20H25NO4/c1-12-9-16(22)21-15-10-13(23-4)5-6-14(15)18(2)11-20(24-7-8-25-20)17(12)19(18,21)3/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-,18+,19+/m1/s1
SMILES: C1[C@@H]2[C@@H](CS1(=O)=O)SC(=N)N2C3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C12H11F3N2O2S2/c13-12(14,15)7-3-1-2-4-8(7)17-9-5-21(18,19)6-10(9)20-11(17)16/h1-4,9-10,16H,5-6H2/t9-,10-/m1/s1
SMILES: C[C@H]1[C@@H](CC2=C(C1=C)C(=O)C3=CC=CC=C3O2)C4=CC=CS4
InChI: InChI=1S/C19H16O2S/c1-11-12(2)18-16(10-14(11)17-8-5-9-22-17)21-15-7-4-3-6-13(15)19(18)20/h3-9,11,14H,2,10H2,1H3/t11-,14-/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)N9CCOCC9
InChI: InChI=1S/C44H40ClN3O6/c1-25-21-27(22-26(2)39(25)49)38-33-15-16-34-37(42(52)47(40(34)50)31-13-11-30(12-14-31)46-17-19-54-20-18-46)35(33)24-36-41(51)48(32-10-6-9-29(45)23-32)43(53)44(36,38)28-7-4-3-5-8-28/h3-15,21-23,34-38,49H,16-20,24H2,1-2H3/t34-,35+,36-,37-,38-,44+/m0/s1