EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)C1=NN([C@@H]2C=CO[C@@H]2C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C15H14N4O7/c1-2-25-15(20)10-8-14-12(5-6-26-14)17(16-10)11-4-3-9(18(21)22)7-13(11)19(23)24/h3-7,12,14H,2,8H2,1H3/t12-,14-/m1/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@@H]3[C@@H](CCN3S(=O)(=O)C4=CC=C(C=C4)Cl)NC2=O
InChI: InChI=1S/C19H18ClN3O5S/c1-28-14-4-2-3-13(11-14)23-18(24)17-16(21-19(23)25)9-10-22(17)29(26,27)15-7-5-12(20)6-8-15/h2-8,11,16-17H,9-10H2,1H3,(H,21,25)/t16-,17+/m1/s1
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C[C@@H]3C4=C(C[C@@]35CC6=C(C5)C=C(C=C6)O)C=CC(=C4)O
InChI: InChI=1S/C31H35NO3/c33-26-8-6-23-19-31(21-25(23)17-26)20-24-7-9-27(34)18-29(24)30(31)16-22-4-10-28(11-5-22)35-15-14-32-12-2-1-3-13-32/h4-11,17-18,30,33-34H,1-3,12-16,19-21H2/t30-,31-/m1/s1
SMILES: C1CC[NH+](CC1)C[C@H]2[C@@H]3CCCC=C3[C@@H]4CCCC[C@@H]4O2
InChI: InChI=1S/C19H31NO/c1-6-12-20(13-7-1)14-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h8,16-19H,1-7,9-14H2/p+1/t16-,17+,18-,19-/m0/s1
SMILES: CC[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3Cl
InChI: InChI=1S/C16H21ClO4/c1-4-12-13(14-15(19-12)21-16(2,3)20-14)18-9-10-7-5-6-8-11(10)17/h5-8,12-15H,4,9H2,1-3H3/t12-,13+,14-,15-/m1/s1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C19H25NO3/c1-12-3-4-13(2)17(7-12)20-18(21)11-23-19(22)10-16-9-14-5-6-15(16)8-14/h3-4,7,14-16H,5-6,8-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
SMILES: CN1[C@H]([C@@H]([C@H](O1)C(=O)OC)C(=O)OC)[C@H]2[C@H](C(=O)N2C3=CC=C(C=C3)OC)OC
InChI: InChI=1S/C19H24N2O8/c1-20-13(12(18(23)27-4)15(29-20)19(24)28-5)14-16(26-3)17(22)21(14)10-6-8-11(25-2)9-7-10/h6-9,12-16H,1-5H3/t12-,13+,14-,15-,16+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)C[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C15H27NO10/c1-5(19)16-10-6(11(20)8(3-17)26-15(10)24)2-7-12(21)14(23)13(22)9(4-18)25-7/h6-15,17-18,20-24H,2-4H2,1H3,(H,16,19)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15?/m1/s1
SMILES: CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)C(=O)C3=CC(=CC(=C3)C)C.C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C(N=CN=C32)N)CO
InChI: InChI=1S/C21H24N2O3.C10H12FN5O2/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15;11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26);3-6,10,17H,1-2H2,(H2,12,13,14)/t;5-,6-,10+/m.0/s1
SMILES: CC[C@@H]1C(/C=C(/C=C/C(=N/OCCCOC2=CC3=C(C=C2)N=CC=C3)/[C@@H](C[C@@H]([C@@H](C([C@@H](CC(=O)O1)O)C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)N(C)C)O)CCN5CC(CC(C5)C)C)C)\C)CO
InChI: InChI=1S/C50H78N4O10/c1-10-44-39(30-55)24-31(2)14-16-41(52-61-22-12-21-60-40-15-17-42-37(26-40)13-11-19-51-42)34(5)25-38(18-20-54-28-32(3)23-33(4)29-54)49(35(6)43(56)27-45(57)63-44)64-50-48(59)46(53(8)9)47(58)36(7)62-50/h11,13-17,19,24,26,32-36,38-39,43-44,46-50,55-56,58-59H,10,12,18,20-23,25,27-30H2,1-9H3/b16-14+,31-24+,52-41-/t32?,33?,34-,35?,36+,38+,39?,43-,44-,46-,47+,48+,49-,50-/m1/s1
SMILES: CC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O
InChI: InChI=1S/C25H36N2O2S/c1-15(2)26-22-27-21(14-30-22)25(29)12-9-20-18-6-5-16-13-17(28)7-10-23(16,3)19(18)8-11-24(20,25)4/h13-15,18-20,29H,5-12H2,1-4H3,(H,26,27)/t18-,19+,20+,23+,24+,25+/m1/s1
SMILES: C[C@@]1(CC2=C([C@H]([C@H]1C(=O)OC)C3=CC=C(C=C3)C(=O)OC)C(=O)NN2)O
InChI: InChI=1S/C18H20N2O6/c1-18(24)8-11-13(15(21)20-19-11)12(14(18)17(23)26-3)9-4-6-10(7-5-9)16(22)25-2/h4-7,12,14,24H,8H2,1-3H3,(H2,19,20,21)/t12-,14+,18+/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCCN4CCOCC4)O)C
InChI: InChI=1S/C22H36N2O4/c1-15-5-3-6-16-13-18-19(20(25)22(15,16)2)17(21(26)28-18)14-23-7-4-8-24-9-11-27-12-10-24/h6,15,17-20,23,25H,3-5,7-14H2,1-2H3/t15-,17-,18+,19+,20+,22+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N
InChI: InChI=1S/C20H28N4O3S/c1-16-6-2-4-8-18(16)22-20(25)15-23-10-12-24(13-11-23)28(26,27)19-9-5-3-7-17(19)14-21/h3,5,7,9,16,18H,2,4,6,8,10-13,15H2,1H3,(H,22,25)/t16-,18+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OCCCCCCCCC(=O)OC)OC(=O)C3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C59H90O13Si2/c1-40(2)73(41(3)4,42(5)6)67-39-50-53(72-74(43(7)8,44(9)10)45(11)12)55(71-57(62)48-33-25-20-26-34-48)59(69-50)66-38-49-52(65-37-46-29-21-18-22-30-46)54(70-56(61)47-31-23-19-24-32-47)58(68-49)64-36-28-17-15-14-16-27-35-51(60)63-13/h18-26,29-34,40-45,49-50,52-55,58-59H,14-17,27-28,35-39H2,1-13H3/t49-,50-,52-,53-,54+,55+,58+,59+/m1/s1
SMILES: CC(C)[C@H]1[C@@H](O[Si](O1)(C(C)C)C(C)C)C(C)(C)C=C
InChI: InChI=1S/C16H32O2Si/c1-10-16(8,9)15-14(11(2)3)17-19(18-15,12(4)5)13(6)7/h10-15H,1H2,2-9H3/t14-,15+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C=C2)O)OC)/C#N
InChI: InChI=1S/C18H22N2O3/c1-12-5-3-4-6-15(12)20-18(22)14(11-19)9-13-7-8-16(21)17(10-13)23-2/h7-10,12,15,21H,3-6H2,1-2H3,(H,20,22)/b14-9+/t12-,15-/m0/s1
SMILES: C1CN(CCC12CS(=O)C3=CC=CC=C23)C[C@H]4CC(C[C@@H]4C5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C31H35NO2S/c33-35-23-31(29-13-7-8-14-30(29)35)15-17-32(18-16-31)21-26-19-27(34-22-24-9-3-1-4-10-24)20-28(26)25-11-5-2-6-12-25/h1-14,26-28H,15-23H2/t26-,27?,28-,35?/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)N7CCOCC7)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C39H39N3O8/c1-39-29(36(45)42(38(39)47)24-7-5-4-6-8-24)21-28-26(33(39)22-19-30(48-2)34(43)31(20-22)49-3)13-14-27-32(28)37(46)41(35(27)44)25-11-9-23(10-12-25)40-15-17-50-18-16-40/h4-13,19-20,27-29,32-33,43H,14-18,21H2,1-3H3/t27-,28+,29-,32-,33-,39+/m0/s1
SMILES: CC1=CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)[C@H]4CC(=O)N(C4)C5=CC(=CC(=C5)C)C
InChI: InChI=1S/C28H28N2O5/c1-16-7-8-23-24(12-16)27(33)30(26(23)32)20-5-4-6-22(14-20)35-28(34)19-13-25(31)29(15-19)21-10-17(2)9-18(3)11-21/h4-7,9-11,14,19,23-24H,8,12-13,15H2,1-3H3/t19-,23-,24-/m0/s1
SMILES: C1=C(SC(=N1)N)CC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI: InChI=1S/C16H19N9O5S/c17-6(1-5-2-20-16(19)31-5)13(27)24-7-9(26)14(30-10(7)15(28)29)25-4-23-8-11(18)21-3-22-12(8)25/h2-4,6-7,9-10,14,26H,1,17H2,(H2,19,20)(H,24,27)(H,28,29)(H2,18,21,22)/t6?,7-,9+,10-,14+/m0/s1
SMILES: COC(=O)CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C22H41NO12/c1-31-14(25)8-6-4-2-3-5-7-9-32-21-19(30)20(16(27)12(10-23)33-21)35-22-18(29)17(28)15(26)13(11-24)34-22/h12-13,15-22,24,26-30H,2-11,23H2,1H3/t12-,13-,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1
SMILES: C[C@]12CCCC(C1=C[C@H]3[C@@H]([C@@H]2C3=O)C4=CC=CO4)(C)C
InChI: InChI=1S/C18H22O2/c1-17(2)7-5-8-18(3)13(17)10-11-14(15(18)16(11)19)12-6-4-9-20-12/h4,6,9-11,14-15H,5,7-8H2,1-3H3/t11-,14+,15+,18-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]1[C@H]([C@@H]2O)NC3=C(C(=NC=N3)Cl)N)O)CO
InChI: InChI=1S/C12H17ClN4O3/c13-11-7(14)12(16-3-15-11)17-8-5-1-4(10(8)20)6(2-18)9(5)19/h3-6,8-10,18-20H,1-2,14H2,(H,15,16,17)/t4-,5-,6-,8-,9-,10-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3C[C@@]45[C@@H](CCN(C4=O)S(=O)(=O)C6=CC=CC=C6)CC7(C[C@@H]5N3S(=O)(=O)C8=CC=CC=C8)OCCO7
InChI: InChI=1S/C42H48N2O8S2Si/c1-40(2,3)55(36-20-12-6-13-21-36,37-22-14-7-15-23-37)52-31-33-29-42-32(24-25-43(39(42)45)53(46,47)34-16-8-4-9-17-34)28-41(50-26-27-51-41)30-38(42)44(33)54(48,49)35-18-10-5-11-19-35/h4-23,32-33,38H,24-31H2,1-3H3/t32-,33+,38-,42-/m0/s1
SMILES: C=CC1=CC[C@]2(C(=O)N(C(=O)[C@]2([C@H]1C3=CC=C(C=C3)OCCO)Cl)C4=C(C(=C(C(=C4F)F)F)F)F)Cl
InChI: InChI=1S/C24H16Cl2F5NO4/c1-2-11-7-8-23(25)21(34)32(20-18(30)16(28)15(27)17(29)19(20)31)22(35)24(23,26)14(11)12-3-5-13(6-4-12)36-10-9-33/h2-7,14,33H,1,8-10H2/t14-,23-,24+/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)NC3=C(C(=O)CC3)Cl)O)C
InChI: InChI=1S/C17H17ClN2O3/c1-17(2)16(22)15(20-11-4-5-12(21)14(11)18)10-7-9(8-19)3-6-13(10)23-17/h3,6-7,15-16,20,22H,4-5H2,1-2H3/t15-,16+/m1/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)O
InChI: InChI=1S/C37H27BrN2O8/c1-46-19-13-26(41)33(29(14-19)47-2)32-20-11-12-21-30(22(20)15-23-31(32)27(42)16-24(38)34(23)43)37(45)40(36(21)44)18-9-7-17(8-10-18)35-39-25-5-3-4-6-28(25)48-35/h3-11,13-14,16,21-22,30,32,41H,12,15H2,1-2H3/t21-,22+,30-,32-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H](N(C1=O)C2=CC3=C(C=CC4=CC=CC=C43)C5=CC=CC=C52)C6=CC=CC=N6
InChI: InChI=1S/C28H20N2O3/c1-17(31)33-27-26(24-12-6-7-15-29-24)30(28(27)32)25-16-23-19-9-3-2-8-18(19)13-14-21(23)20-10-4-5-11-22(20)25/h2-16,26-27H,1H3/t26-,27-/m0/s1
SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5=CC=CC=C5.Br
InChI: InChI=1S/C23H27NO.BrH/c25-19-10-9-18-14-22-20-8-4-5-11-23(20,21(18)15-19)12-13-24(22)16-17-6-2-1-3-7-17;/h1-3,6-7,9-10,15,20,22,25H,4-5,8,11-14,16H2;1H/t20-,22+,23+;/m0./s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@@H]4C2(C)C)O)C)O)[C@@]7(CC[C@@H](O7)C(C)(C)O)C)C)O)O
InChI: InChI=1S/C37H60O10/c1-19(38)45-27-26(42)22(41)17-44-30(27)46-24-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-25(47-35)32(4,5)43)21(40)16-34(33,7)23(36)15-20(39)28(37)31(24,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23-,24-,25+,26-,27+,28+,29-,30-,33+,34-,35-,36-,37+/m0/s1
SMILES: CC[C@@H]1C[NH+]2CCC3=CC(=C(C=C3[C@H]2C[C@H]1C[C@H]4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m1/s1
SMILES: CO[C@@H]1[C@H]2[C@@H](CC=CCN2)[C@@H]([C@H](O1)CO)O
InChI: InChI=1S/C11H19NO4/c1-15-11-9-7(4-2-3-5-12-9)10(14)8(6-13)16-11/h2-3,7-14H,4-6H2,1H3/t7-,8-,9-,10+,11+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N3C1=CC=C3CN(C)C)C4=CC=CC=C4F
InChI: InChI=1S/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/t22-,23-/m1/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=CC=CC=C4)CN(C)CCC5=CC=CC=N5
InChI: InChI=1S/C34H37N3O4/c1-24-31(22-37(2)20-18-29-12-6-7-19-35-29)40-34(41-32(24)26-16-14-25(23-38)15-17-26)28-11-8-13-30(21-28)36-33(39)27-9-4-3-5-10-27/h3-17,19,21,24,31-32,34,38H,18,20,22-23H2,1-2H3,(H,36,39)/t24-,31+,32+,34+/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=NC(=NO3)C4=CC=CC=C4C
InChI: InChI=1S/C19H22N4O3/c1-12-7-3-4-9-14(12)16-20-15(26-22-16)11-23-17(24)19(21-18(23)25)10-6-5-8-13(19)2/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,21,25)/t13-,19-/m0/s1
SMILES: C1[C@@H]([C@@H](S[C@@H]1N2C=CC(=NC2=O)N)COCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C23H25N3O3S/c24-21-11-12-26(23(27)25-21)22-13-19(29-15-18-9-5-2-6-10-18)20(30-22)16-28-14-17-7-3-1-4-8-17/h1-12,19-20,22H,13-16H2,(H2,24,25,27)/t19-,20-,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)C4=CC=CC(=C4)CNC(=O)OCC=C)CSC5=NC6=CC=CC=C6S5
InChI: InChI=1S/C37H36N2O5S2/c1-3-19-42-36(41)38-21-26-7-6-8-30(20-26)27-15-17-29(18-16-27)35-43-32(23-45-37-39-31-9-4-5-10-33(31)46-37)24(2)34(44-35)28-13-11-25(22-40)12-14-28/h3-18,20,24,32,34-35,40H,1,19,21-23H2,2H3,(H,38,41)/t24-,32+,34+,35+/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)/C=C\CCOCC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H23NO4/c1-17-21(19-12-6-3-7-13-19)27-22(25)23(17)20(24)14-8-9-15-26-16-18-10-4-2-5-11-18/h2-8,10-14,17,21H,9,15-16H2,1H3/b14-8-/t17-,21-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)NC(=O)CCC(=O)[O-])NC3=NC=CC(=N3)C4=CC=CO4
InChI: InChI=1S/C18H20N4O6/c23-14(3-4-15(24)25)20-11-8-27-17-12(9-28-16(11)17)22-18-19-6-5-10(21-18)13-2-1-7-26-13/h1-2,5-7,11-12,16-17H,3-4,8-9H2,(H,20,23)(H,24,25)(H,19,21,22)/p-1/t11-,12-,16+,17+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]2[C@@H](O2)[C@@H]([C@@H]1OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C22H24O5/c1-15(23)24-14-18-19(25-12-16-8-4-2-5-9-16)21(22-20(18)27-22)26-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19+,20+,21+,22+/m0/s1
SMILES: C[C@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4,9-10,12,14-15,18-21H,5-8,11,13H2,1-3H3,(H,26,27)/b9-4+/t15-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C2C(=O)NNC(=O)COC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H18Cl2N2O3/c17-9-5-6-13(12(18)7-9)23-8-14(21)19-20-16(22)15-10-3-1-2-4-11(10)15/h5-7,10-11,15H,1-4,8H2,(H,19,21)(H,20,22)/t10-,11-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)[C@H]3[C@@H](O3)C4=CC=C(O4)C5=CC=CC=C5Cl
InChI: InChI=1S/C21H14ClNO3/c22-15-7-3-1-6-13(15)17-9-10-18(25-17)20-21(26-20)19(24)14-11-23-16-8-4-2-5-12(14)16/h1-11,20-21,23H/t20-,21-/m0/s1
SMILES: CC1(O[C@H]2[C@@H](C[C@@H]3CON([C@@H]3[C@H]2O1)C)O)C
InChI: InChI=1S/C11H19NO4/c1-11(2)15-9-7(13)4-6-5-14-12(3)8(6)10(9)16-11/h6-10,13H,4-5H2,1-3H3/t6-,7-,8+,9+,10-/m1/s1
SMILES: CC1(O[C@H]2[C@H]([N@@+]([C@H]([C@H]2O1)CS(=O)(=O)C3=CC=CC=C3)(C)[O-])CC4=CC=CO4)C
InChI: InChI=1S/C20H25NO6S/c1-20(2)26-18-16(12-14-8-7-11-25-14)21(3,22)17(19(18)27-20)13-28(23,24)15-9-5-4-6-10-15/h4-11,16-19H,12-13H2,1-3H3/t16-,17+,18+,19-,21-/m1/s1
SMILES: CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C[C@H]4[C@@](O4)(C[C@H](/C=C/[C@H]5[C@]6(O5)CO[C@H]7[C@@]6([C@@H]([C@@H]8[C@]([C@H]7OC(=O)NC9=CC=C(C=C9)Br)(O8)C)C(=O)O3)O)C)C)C
InChI: InChI=1S/C39H50BrNO11/c1-6-26-21(3)13-14-37(49-26)18-25-15-24(48-37)16-28-35(4,50-28)17-20(2)7-12-27-38(51-27)19-45-32-31(47-34(43)41-23-10-8-22(40)9-11-23)36(5)30(52-36)29(33(42)46-25)39(32,38)44/h7-12,20-21,24-32,44H,6,13-19H2,1-5H3,(H,41,43)/b12-7+/t20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36+,37+,38+,39+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@]14CCC[C@@H]4C[C@@H]2O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C22H30O2/c1-21-11-9-18-17-7-6-16(24-2)12-14(17)5-8-19(18)22(21)10-3-4-15(22)13-20(21)23/h6-7,12,15,18-20,23H,3-5,8-11,13H2,1-2H3/t15-,18-,19-,20+,21-,22-/m1/s1
SMILES: CCCCCCCCCCCCC[C@@H]1C[C@@H]([C@H](CN1C(=O)C)NC(=O)C)OC(=O)C
InChI: InChI=1S/C24H44N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-17-24(30-21(4)29)23(25-19(2)27)18-26(22)20(3)28/h22-24H,5-18H2,1-4H3,(H,25,27)/t22-,23+,24+/m1/s1
SMILES: CCCCN1C[C@]23C=C[C@H](O2)[C@H]([C@@H]3C1=O)C(=O)[O-]
InChI: InChI=1S/C13H17NO4/c1-2-3-6-14-7-13-5-4-8(18-13)9(12(16)17)10(13)11(14)15/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)/p-1/t8-,9+,10+,13-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC=C)OCC=C)CCCCO)CCCCO)S(=O)(=O)C5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C42H57N3O9S/c1-6-21-45(55(49,50)33-18-15-31(16-19-33)43-29(4)48)39-28-37(44-51-5)35-26-30(13-9-11-22-46)34(14-10-12-23-47)40-36-27-32(52-24-7-2)17-20-38(36)54-42(39,41(35)40)53-25-8-3/h7-8,15-20,26-27,30,34,39-41,46-47H,2-3,6,9-14,21-25,28H2,1,4-5H3,(H,43,48)/t30-,34+,39-,40+,41+,42+/m0/s1
SMILES: C=C1[C@H]([C@H](NC(=O)N1)C2=CC=C(C=C2)F)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H15FN4O4/c1-10-15(17(24)21-13-3-2-4-14(9-13)23(26)27)16(22-18(25)20-10)11-5-7-12(19)8-6-11/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,25)/t15-,16-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C10H15N3O5/c1-5(14)15-4-6-7(12-13-11)8-9(16-6)18-10(2,3)17-8/h6-9H,4H2,1-3H3/t6-,7-,8-,9-/m1/s1
SMILES: CC1(O[C@H]2CO[C@@H]([C@@H]([C@@H]2O1)O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C15H20O5/c1-15(2)19-11-9-18-14(12(16)13(11)20-15)17-8-10-6-4-3-5-7-10/h3-7,11-14,16H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/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]4C=CC6=C[C@H](C[C@@H]([C@]56C)O)O)C)C)OC1
InChI: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5-6,11,15-16,18-24,28-29H,7-10,12-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCN([C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H]4CCCN(C4=O)/C(=N/C(=O)OCC5=CC=CC=C5)/N)C(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C37H46N6O7/c38-35(40-36(47)49-23-25-11-3-1-4-12-25)43-21-9-17-29(33(43)45)39-32(44)30-18-10-20-41(30)34(46)31-28-16-8-7-15-27(28)19-22-42(31)37(48)50-24-26-13-5-2-6-14-26/h1-6,11-14,27-31H,7-10,15-24H2,(H,39,44)(H2,38,40,47)/t27-,28-,29-,30-,31+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC3=NC(=CC=C3)C(=O)N)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C24H24N4O7S/c1-12-19-18(13(2)29)23(31)27(19)20(21(12)36-11-15-4-3-5-17(26-15)22(25)30)24(32)35-10-14-6-8-16(9-7-14)28(33)34/h3-9,12-13,18-19,29H,10-11H2,1-2H3,(H2,25,30)/t12-,13-,18-,19-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(C(F)(F)F)O)C2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C15H15F3N2O6/c1-2-24-12(21)10-11(7-3-4-8-9(5-7)26-6-25-8)19-13(22)20-14(10,23)15(16,17)18/h3-5,10-11,23H,2,6H2,1H3,(H2,19,20,22)/t10-,11+,14+/m0/s1
SMILES: CC(=O)O[C@@]12CCCC(=C1Br)CC(=O)C3=CC[C@@H]4[C@H]([C@H]3C2)C(=O)OC4=O
InChI: InChI=1S/C19H19BrO6/c1-9(21)26-19-6-2-3-10(16(19)20)7-14(22)11-4-5-12-15(13(11)8-19)18(24)25-17(12)23/h4,12-13,15H,2-3,5-8H2,1H3/t12-,13+,15-,19-/m1/s1
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h12-18,22-23H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,17+,18-,20+,21-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\N3C(=NC4=C(C3=O)C=CS4)C
InChI: InChI=1S/C16H15N3O2S/c1-9-7-13(9)14-4-3-11(21-14)8-17-19-10(2)18-15-12(16(19)20)5-6-22-15/h3-6,8-9,13H,7H2,1-2H3/b17-8-/t9-,13+/m1/s1
SMILES: CC(C)[C@H]1C[C@@H](C2=CC(=O)C(CC[C@]12C)C/C=C(\CCOC3CCCCO3)/[Si](C)(C)C4=CC=CC=C4)OC5CCCCO5
InChI: InChI=1S/C37H56O5Si/c1-27(2)31-26-34(42-36-16-10-12-23-40-36)32-25-33(38)28(19-21-37(31,32)3)17-18-30(20-24-41-35-15-9-11-22-39-35)43(4,5)29-13-7-6-8-14-29/h6-8,13-14,18,25,27-28,31,34-36H,9-12,15-17,19-24,26H2,1-5H3/b30-18+/t28?,31-,34+,35?,36?,37-/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C18H15Cl2N/c19-15-9-4-8-14(17(15)20)18-13-7-3-6-11(13)12-5-1-2-10-16(12)21-18/h1-6,8-11,13,18,21H,7H2/t11-,13-,18+/m0/s1
SMILES: C[N+]1(CCC23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC)[O-]
InChI: InChI=1S/C19H23NO4/c1-20(21)9-8-19-12-5-7-15(23-3)18(19)24-17-14(22-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12?,13-,15+,18+,19?,20?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H23N5O8/c1-12(29)33-9-16-18(34-13(2)30)19(35-14(3)31)23(36-16)28-11-26-17-20(24-10-25-21(17)28)27-22(32)15-7-5-4-6-8-15/h4-8,10-11,16,18-19,23H,9H2,1-3H3,(H,24,25,27,32)/t16-,18-,19-,23-/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O
InChI: InChI=1S/C23H44O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(25)32-14-17(24)15-33-23-22(28)21(27)20(26)18(34-23)16-35(29,30)31/h17-18,20-24,26-28H,2-16H2,1H3,(H,29,30,31)/t17?,18-,20-,21+,22+,23+/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@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
InChI: InChI=1S/C42H56FN3O10/c1-11-31-42(8)34(45-39(51)56-42)25(4)32(47)23(2)21-40(6,52-18-14-15-27-20-28-16-12-13-17-29(28)44-22-27)36(26(5)35(49)41(7,43)38(50)54-31)55-37-33(48)30(46(9)10)19-24(3)53-37/h12-13,16-17,20,22-26,30-31,33-34,36-37,48H,11,18-19,21H2,1-10H3,(H,45,51)/t23-,24-,25+,26+,30+,31-,33-,34-,36-,37+,40+,41+,42-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCCC(=O)O)CN5C=NC6=CC=CC=C65
InChI: InChI=1S/C38H39N3O6/c1-25-34(22-41-24-40-32-8-2-3-9-33(32)41)46-38(47-37(25)29-14-12-26(23-42)13-15-29)30-18-16-28(17-19-30)31-7-4-6-27(20-31)21-39-35(43)10-5-11-36(44)45/h2-4,6-9,12-20,24-25,34,37-38,42H,5,10-11,21-23H2,1H3,(H,39,43)(H,44,45)/t25-,34+,37+,38+/m0/s1
SMILES: CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C2=CC=NN2)NC(=O)C.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C15H24N4O3.C2HF3O2/c1-8(2)6-12(17-9(3)20)14-10(11-4-5-16-19-11)7-13(18-14)15(21)22;3-2(4,5)1(6)7/h4-5,8,10,12-14,18H,6-7H2,1-3H3,(H,16,19)(H,17,20)(H,21,22);(H,6,7)/t10-,12-,13+,14+;/m0./s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C(=CC=C8)OC)O)C(=O)N(C7=O)C(=O)OC)C
InChI: InChI=1S/C37H33ClN4O8S/c1-16-21-13-17(38)9-12-26(21)51-31(16)24-15-27(40(3)39-24)41-33(45)23-14-22-18(10-11-19-28(22)34(46)42(32(19)44)36(48)50-5)29(37(23,2)35(41)47)20-7-6-8-25(49-4)30(20)43/h6-10,12-13,15,19,22-23,28-29,43H,11,14H2,1-5H3/t19-,22+,23-,28-,29+,37+/m0/s1
SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC4(CC3)CCN(C4=O)CC5=CC=C(C=C5)OC
InChI: InChI=1S/C30H39N3O4/c1-36-22-28(34)33-20-25(27(21-33)24-6-4-3-5-7-24)19-31-15-12-30(13-16-31)14-17-32(29(30)35)18-23-8-10-26(37-2)11-9-23/h3-11,25,27H,12-22H2,1-2H3/t25-,27+/m0/s1
SMILES: CC(C)O[C@@H]1C=C[C@H](O1)[C@@]2([C@H](N2)C3=C(C=CC=C3Cl)Cl)C(=O)OC
InChI: InChI=1S/C17H19Cl2NO4/c1-9(2)23-13-8-7-12(24-13)17(16(21)22-3)15(20-17)14-10(18)5-4-6-11(14)19/h4-9,12-13,15,20H,1-3H3/t12-,13-,15+,17+/m0/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O
InChI: InChI=1S/C27H36O17/c1-9-4-16(30)40-12-5-10(2-3-11(9)12)39-25-21(35)18(32)15(8-38-25)43-27-23(37)24(19(33)14(7-29)42-27)44-26-22(36)20(34)17(31)13(6-28)41-26/h2-5,13-15,17-29,31-37H,6-8H2,1H3/t13-,14-,15-,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27+/m1/s1
SMILES: CN1CC[C@]23C[C@H](CC[C@]2([C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)O
InChI: InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18+,19+/m0/s1
SMILES: C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,18+,19+,20+,21+,23-,24+/m0/s1
SMILES: CC(=C)COC1=C(C=C(C=C1)[C@@H]2[C@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C)OC
InChI: InChI=1S/C24H25N5O2/c1-15(2)12-31-20-6-5-16(9-21(20)30-4)22-19-11-29(3)8-7-17(19)18(10-25)23(28)24(22,13-26)14-27/h5-7,9,18-19,22,28H,1,8,11-12H2,2-4H3/p+1/t18-,19+,22-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)C(=O)OC4=CC=CC=C4C(=O)OC)C
InChI: InChI=1S/C20H24O9/c1-19(2)26-12-13(27-19)15-18(29-20(3,4)28-15)25-14(12)17(22)24-11-9-7-6-8-10(11)16(21)23-5/h6-9,12-15,18H,1-5H3/t12-,13+,14+,15-,18-/m1/s1
SMILES: C[C@@]1(O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC
InChI: InChI=1S/C30H34O7/c1-30(31-2)36-28-27(34-20-24-16-10-5-11-17-24)26(33-19-23-14-8-4-9-15-23)25(35-29(28)37-30)21-32-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28+,29+,30+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#N)O)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C19H25NO2/c1-18-8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19(18,22)11-20/h10,14-17,22H,2-9H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1
SMILES: CCCOC1=CC=C(C=C1)[C@H]([C@@H]2[C@H](CC(CC2=O)(C)C)O)C3=C(CC(CC3=O)(C)C)O
InChI: InChI=1S/C26H36O5/c1-6-11-31-17-9-7-16(8-10-17)22(23-18(27)12-25(2,3)13-19(23)28)24-20(29)14-26(4,5)15-21(24)30/h7-10,18,22-23,27,29H,6,11-15H2,1-5H3/t18-,22+,23+/m0/s1
SMILES: CC(CO)[C@@]1(C=C[C@]2([C@]3(CCC4=C([C@@H]3CC[C@]2([C@@H]1O)O)COC4=O)C)O)O
InChI: InChI=1S/C20H28O7/c1-11(9-21)18(24)7-8-20(26)17(2)5-3-12-13(10-27-15(12)22)14(17)4-6-19(20,25)16(18)23/h7-8,11,14,16,21,23-26H,3-6,9-10H2,1-2H3/t11?,14-,16+,17-,18+,19+,20+/m0/s1
SMILES: C1C[C@@H]([NH2+]C1)C(=O)N[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)N[C@@H](CC3=CC=CS3)C(=O)N
InChI: InChI=1S/C19H26N4O5S/c20-17(26)14(9-11-3-2-6-29-11)23-18(27)10-7-13(16(25)15(24)8-10)22-19(28)12-4-1-5-21-12/h2-3,6-7,12-16,21,24-25H,1,4-5,8-9H2,(H2,20,26)(H,22,28)(H,23,27)/p+1/t12-,13-,14+,15-,16-/m1/s1
SMILES: C[C@H]1[C@@H](N([C@@H]([C@@H](C1(CC2=CC=CC=C2)O)C)C3=CC=CC=C3)C)C4=CC=CC=C4
InChI: InChI=1S/C27H31NO/c1-20-25(23-15-9-5-10-16-23)28(3)26(24-17-11-6-12-18-24)21(2)27(20,29)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21-,25-,26+,27?/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@H]3[C@@H](C[C@@H]([NH2+]2)C(=O)OC)C4=CC=CC=C4N3)CSC5=NN=C(O5)C6=CC=CC=C6
InChI: InChI=1S/C29H28N4O4S/c1-35-24-13-12-18(14-19(24)16-38-29-33-32-27(37-29)17-8-4-3-5-9-17)25-26-21(15-23(31-25)28(34)36-2)20-10-6-7-11-22(20)30-26/h3-14,21,23,25-26,30-31H,15-16H2,1-2H3/p+1/t21-,23+,25-,26+/m0/s1
SMILES: C[C@H]1[C@H](C[C@]2([C@H]([C@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)OC(=O)C
InChI: InChI=1S/C22H30O6/c1-13-17(28-14(2)23)12-22(4)16(19(24)25)6-5-7-18(22)21(13,3)10-8-15-9-11-27-20(15)26/h6,9,13,17-18H,5,7-8,10-12H2,1-4H3,(H,24,25)/t13-,17-,18-,21+,22+/m0/s1