EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CCC(=O)C2=CC=C(C=C2)SC
InChI: InChI=1S/C20H27NO4S/c1-14-5-3-4-6-17(14)21-19(23)13-25-20(24)12-11-18(22)15-7-9-16(26-2)10-8-15/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,21,23)/t14-,17-/m1/s1
SMILES: CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)NC2=CC=C(C=C2)OCC
InChI: InChI=1S/C20H27NO4/c1-4-14(3)25-20(23)18-9-7-6-8-17(18)19(22)21-15-10-12-16(13-11-15)24-5-2/h6-7,10-14,17-18H,4-5,8-9H2,1-3H3,(H,21,22)/t14-,17-,18-/m0/s1
SMILES: C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5
InChI: InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1
SMILES: CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI: InChI=1S/C38H51FN4O3/c1-3-43-36(23-33(40-43)21-27-13-15-34(16-14-27)46-4-2)28-17-19-41(20-18-28)24-31-25-42(26-35(31)30-11-8-12-32(39)22-30)37(38(44)45)29-9-6-5-7-10-29/h8,11-16,22-23,28-29,31,35,37H,3-7,9-10,17-21,24-26H2,1-2H3,(H,44,45)/t31-,35+,37+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)O)Cl)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C38H27Cl2N3O7/c39-21-8-4-9-22(16-21)42-35(46)30-19-29-26(14-15-28-32(29)36(47)41(34(28)45)23-10-5-11-24(17-23)43(49)50)33(27-13-12-25(44)18-31(27)40)38(30,37(42)48)20-6-2-1-3-7-20/h1-14,16-18,28-30,32-33,44H,15,19H2/t28-,29+,30-,32-,33+,38+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)OC(=O)C5=CC=CO5
InChI: InChI=1S/C20H17NO5/c22-18-16-11-3-4-12(10-11)17(16)19(23)21(18)13-5-7-14(8-6-13)26-20(24)15-2-1-9-25-15/h1-2,5-9,11-12,16-17H,3-4,10H2/t11-,12+,16-,17+
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)C2[C@H]3[C@H]2CC[C@H]4[C@H](C4(Cl)Cl)CC3)C
InChI: InChI=1S/C20H25Cl2NO/c1-10-8-11(2)18(12(3)9-10)23-19(24)17-13-4-6-15-16(20(15,21)22)7-5-14(13)17/h8-9,13-17H,4-7H2,1-3H3,(H,23,24)/t13-,14-,15-,16+,17?/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)OCC[C@@H]2CCC[NH+]3[C@H]2CCCC3
InChI: InChI=1S/C19H27NO3/c1-22-17-9-7-16(8-10-17)19(21)23-14-11-15-5-4-13-20-12-3-2-6-18(15)20/h7-10,15,18H,2-6,11-14H2,1H3/p+1/t15-,18-/m0/s1
SMILES: CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19-/m1/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](CC2C1[C@H]([C@H](C=C2)C)/C=C/C(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C46H68O7Si2/c1-13-32(2)44(49)51-41-30-36(53-55(46(7,8)9,38-20-16-14-17-21-38)39-22-18-15-19-23-39)28-34-25-24-33(3)40(43(34)41)27-26-35(47)29-37(31-42(48)50-10)52-54(11,12)45(4,5)6/h14-27,32-34,36-37,40-41,43H,13,28-31H2,1-12H3/b27-26+/t32-,33-,34?,36+,37+,40-,41-,43?/m0/s1
SMILES: CC1=C(SC(=C1)CC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C/CCCC(=O)NS(=O)(=O)C)O)O)O)Br
InChI: InChI=1S/C23H34BrNO6S2/c1-15-13-17(32-23(15)24)11-9-16(26)10-12-19-18(20(27)14-21(19)28)7-5-3-4-6-8-22(29)25-33(2,30)31/h3,5,10,12-13,16,18-21,26-28H,4,6-9,11,14H2,1-2H3,(H,25,29)/b5-3+,12-10+/t16-,18+,19+,20-,21+/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)OC)C(=O)OC)(C)C
InChI: InChI=1S/C17H26O4/c1-16(2)9-6-10-17(3)12(16)8-7-11(14(18)20-4)13(17)15(19)21-5/h7,12-13H,6,8-10H2,1-5H3/t12-,13+,17-/m0/s1
SMILES: C[C@H](CN(CC[NH+]1CCOCC1)C(=O)[C@@H]2C[C@H]2C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI: InChI=1S/C24H37N3O4/c1-18(25-23(29)31-24(2,3)4)17-27(11-10-26-12-14-30-15-13-26)22(28)21-16-20(21)19-8-6-5-7-9-19/h5-9,18,20-21H,10-17H2,1-4H3,(H,25,29)/p+1/t18-,20+,21-/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@H](O[C@@H]([C@]1(C)C=C)OC)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H34O5Si/c1-10-18(6)15(22-13(2)19)11-14(23-16(18)20-7)12-21-24(8,9)17(3,4)5/h10,14-16H,1,11-12H2,2-9H3/t14-,15+,16-,18+/m0/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@@H]([C@@H](CO2)O)O)OCC3=CC=CC=C3CBr)C
InChI: InChI=1S/C17H23BrO6/c1-16(2)23-10-17(24-16)15(14(20)13(19)9-22-17)21-8-12-6-4-3-5-11(12)7-18/h3-6,13-15,19-20H,7-10H2,1-2H3/t13-,14-,15+,17+/m1/s1
SMILES: CC(=C)[C@@H]1[C@H]([C@H](N(C1=S)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H41NO5SSi/c1-14(2)15-17(29-31(12,13)23(9,10)11)16(19(25)27-21(3,4)5)24(18(15)30)20(26)28-22(6,7)8/h15-17H,1H2,2-13H3/t15-,16+,17-/m1/s1
SMILES: CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H21N3O5/c1-11-14(7-4-8-15(11)21(25)26)19-16(22)9-10-20-17(23)12-5-2-3-6-13(12)18(20)24/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,19,22)/t12-,13-/m0/s1
SMILES: COC1=C2C(=C(C=C1)Cl)[C@@H]3C=CC[C@H]3[C@H](N2)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H17ClN2O3/c1-25-16-9-8-15(20)17-13-6-3-7-14(13)18(21-19(16)17)11-4-2-5-12(10-11)22(23)24/h2-6,8-10,13-14,18,21H,7H2,1H3/t13-,14-,18-/m1/s1
SMILES: COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=C(C(=C4)O)CC5=C(C6=CC(=C(C=C6O5)OC)O)C7=CC=CC=C7
InChI: InChI=1S/C32H26O7/c1-35-19-8-9-20-23-16-37-26-14-24(33)18(10-22(26)32(23)39-27(20)12-19)11-30-31(17-6-4-3-5-7-17)21-13-25(34)29(36-2)15-28(21)38-30/h3-10,12-15,23,32-34H,11,16H2,1-2H3/t23-,32-/m1/s1
SMILES: C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C
InChI: InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11+/t19-,22+,23-,24+,27-/m1/s1
SMILES: C[C@@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)O
InChI: InChI=1S/C35H58O9/c1-29(2)20-8-9-21-31(5)14-18(36)27(32(6)12-10-24(44-32)30(3,4)41)33(31,7)22(38)15-35(21)17-34(20,35)13-11-23(29)43-28-26(40)25(39)19(37)16-42-28/h18-28,36-41H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28-,31-,32+,33+,34+,35-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCCOCC6=CC=CC=C6
InChI: InChI=1S/C52H68N2O11/c1-7-24-54(50(58)61-29-28-60-35-36-16-10-9-11-17-36)47-33-44(53-65-51(3,4)5)42-31-37(18-12-14-25-55)41(19-13-15-26-56)48-43-32-40(63-39-20-22-45(59-6)38(30-39)34-57)21-23-46(43)64-52(47,49(42)48)62-27-8-2/h8-11,16-17,20-23,30-32,34,37,41,47-49,55-56H,2,7,12-15,18-19,24-29,33,35H2,1,3-6H3/t37-,41+,47-,48+,49+,52+/m0/s1
SMILES: CC1=CC2=C(C=C[C@@H]3N2[C@H]([C@H](C34C(=O)C5=CC=CC=C5C4=O)C6=C(C=C(C=C6)Cl)Cl)C(=O)C7=CC=CC=C7)C=C1
InChI: InChI=1S/C34H23Cl2NO3/c1-19-11-12-20-13-16-28-34(32(39)23-9-5-6-10-24(23)33(34)40)29(25-15-14-22(35)18-26(25)36)30(37(28)27(20)17-19)31(38)21-7-3-2-4-8-21/h2-18,28-30H,1H3/t28-,29+,30+/m0/s1
SMILES: CCCC1=CC=CC=C1NC[C@]2([C@@H]3C[C@@H](C3(C)C)C[C@@H]2O)O
InChI: InChI=1S/C19H29NO2/c1-4-7-13-8-5-6-9-15(13)20-12-19(22)16-10-14(11-17(19)21)18(16,2)3/h5-6,8-9,14,16-17,20-22H,4,7,10-12H2,1-3H3/t14-,16-,17+,19-/m1/s1
SMILES: C[C@H](C(=O)OCC(=O)NC1=CC=CC(=C1)C(=O)C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C22H24N2O6/c1-11(24-20(27)18-14-6-7-15(8-14)19(18)21(24)28)22(29)30-10-17(26)23-16-5-3-4-13(9-16)12(2)25/h3-5,9,11,14-15,18-19H,6-8,10H2,1-2H3,(H,23,26)/t11-,14-,15+,18+,19+/m1/s1
SMILES: CC1(OC(=O)C2([C@@H]([C@@H](N3[C@@H]2C4=CC=CC=C4C=N3)C(=O)NC5=CC=CC=C5)C6=CC=C(C=C6)OC)C(=O)O1)C
InChI: InChI=1S/C30H27N3O6/c1-29(2)38-27(35)30(28(36)39-29)23(18-13-15-21(37-3)16-14-18)24(26(34)32-20-10-5-4-6-11-20)33-25(30)22-12-8-7-9-19(22)17-31-33/h4-17,23-25H,1-3H3,(H,32,34)/t23-,24-,25-/m1/s1
SMILES: C1=C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)NCC3=CC(=C(C=C3)Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C15H13Cl2NO4/c16-8-2-1-7(5-9(8)17)6-18-14(19)12-10-3-4-11(22-10)13(12)15(20)21/h1-5,10-13H,6H2,(H,18,19)(H,20,21)/p-1/t10-,11+,12-,13+/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)OC
InChI: InChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11-,12+,13-,14?,15+/m1/s1
SMILES: CCN(CC)C(=O)C1=CC=C(C=C1)N([C@@H]2CCN(C[C@@H]2C)CC(=C)C)C3=CC(=CC=C3)OC
InChI: InChI=1S/C28H39N3O2/c1-7-30(8-2)28(32)23-12-14-24(15-13-23)31(25-10-9-11-26(18-25)33-6)27-16-17-29(19-21(3)4)20-22(27)5/h9-15,18,22,27H,3,7-8,16-17,19-20H2,1-2,4-6H3/t22-,27+/m0/s1
SMILES: CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)OC(=O)C)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)OC3[C@H](C[C@H]([C@H](/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)CC)C)OC(=O)C)C)CC=O)C)C
InChI: InChI=1S/C44H71NO17/c1-13-16-34(50)59-42-27(6)55-36(23-44(42,9)62-29(8)48)60-39-26(5)56-43(38(52)37(39)45(10)11)61-40-30(19-20-46)21-24(3)31(57-28(7)47)18-15-17-25(4)54-35(51)22-32(41(40)53-12)58-33(49)14-2/h15,18,20,24-27,30-32,36-43,52H,13-14,16-17,19,21-23H2,1-12H3/b18-15+/t24-,25-,26-,27+,30+,31+,32-,36+,37-,38-,39-,40?,41+,42+,43+,44-/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@@H]2C[C@]23CCC[C@@]4(C3=O)C[C@H]4C5=C(C=C(C=C5)OC)OC)OC
InChI: InChI=1S/C26H30O5/c1-28-16-6-8-18(22(12-16)30-3)20-14-25(20)10-5-11-26(24(25)27)15-21(26)19-9-7-17(29-2)13-23(19)31-4/h6-9,12-13,20-21H,5,10-11,14-15H2,1-4H3/t20-,21-,25+,26+/m0/s1
SMILES: CC(C)(C1=N[C@@H]([C@H](C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=N[C@@H]([C@H](O4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C34H32N2O/c1-34(2,29-23-28(24-15-7-3-8-16-24)30(35-29)25-17-9-4-10-18-25)33-36-31(26-19-11-5-12-20-26)32(37-33)27-21-13-6-14-22-27/h3-22,28,30-32H,23H2,1-2H3/t28-,30-,31-,32-/m1/s1
SMILES: CC(=O)N1C2=NC=NC3=C2C(=CN3[C@H]4[C@]([C@@H]([C@H](O4)CO)OC(=O)C)(C)OC(=O)C)CCO1
InChI: InChI=1S/C20H24N4O8/c1-10(26)24-18-15-13(5-6-29-24)7-23(17(15)21-9-22-18)19-20(4,32-12(3)28)16(30-11(2)27)14(8-25)31-19/h7,9,14,16,19,25H,5-6,8H2,1-4H3/t14-,16-,19-,20-/m1/s1
SMILES: CC1=C2C3=C(CC[C@@]2([C@@H](C1)O)C)C4=C(CC3)C=C(C=C4)OC
InChI: InChI=1S/C20H24O2/c1-12-10-18(21)20(2)9-8-16-15-7-5-14(22-3)11-13(15)4-6-17(16)19(12)20/h5,7,11,18,21H,4,6,8-10H2,1-3H3/t18-,20-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@]13C=C[C@]4([C@@H]2CC[C@]5([C@H]4CC[C@@]56CN(C(=O)O6)C[C@H]7CCCO7)C)C(=C3)C(=O)C8=CC9=CC=CC=C9S8)O
InChI: InChI=1S/C37H43NO5S/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)28-18-23-6-3-4-8-27(23)44-28)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)43-36)21-25-7-5-17-42-25/h3-4,6,8,15-16,18,20,24-25,29-30,39H,5,7,9-14,17,19,21-22H2,1-2H3/t24-,25+,29+,30+,33+,34-,35-,36+,37+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN2C(=O)N(C(=O)N(C2=O)CC=C)CC=C
InChI: InChI=1S/C19H27N5O5/c1-4-10-22-17(27)23(11-5-2)19(29)24(18(22)28)12-15(25)21-16(26)20-14-9-7-6-8-13(14)3/h4-5,13-14H,1-2,6-12H2,3H3,(H2,20,21,25,26)/t13-,14-/m0/s1
SMILES: C1CCCCCC2=C(CCCC1)C(=C(S2)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)C#N
InChI: InChI=1S/C23H32N2O3S/c24-15-19-16-11-7-5-3-1-2-4-6-8-14-20(16)29-22(19)25-21(26)17-12-9-10-13-18(17)23(27)28/h17-18H,1-14H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
SMILES: CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(=O)N3CCC[C@@H]4[C@@H]3CCCC4)C
InChI: InChI=1S/C23H35N3O/c1-18-7-5-11-21(19(18)2)25-15-13-24(14-16-25)17-23(27)26-12-6-9-20-8-3-4-10-22(20)26/h5,7,11,20,22H,3-4,6,8-10,12-17H2,1-2H3/p+1/t20-,22+/m1/s1
SMILES: CCCCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)[C@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C26H33N3O2/c1-2-3-5-10-25(30)29-17-15-28(16-18-29)22-13-11-21(12-14-22)27-26(31)24-19-23(24)20-8-6-4-7-9-20/h4,6-9,11-14,23-24H,2-3,5,10,15-19H2,1H3,(H,27,31)/t23-,24-/m0/s1
SMILES: CCCCN1C(=O)[C@H]2[C@H](N(O[C@H]2C1=O)C3=CC=CC=C3)C4=C(C=CC(=C4)Br)O
InChI: InChI=1S/C21H21BrN2O4/c1-2-3-11-23-20(26)17-18(15-12-13(22)9-10-16(15)25)24(28-19(17)21(23)27)14-7-5-4-6-8-14/h4-10,12,17-19,25H,2-3,11H2,1H3/t17-,18+,19+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H19N3O5/c1-10-4-2-3-5-14(10)18-15(21)9-19-16(22)12-7-6-11(20(24)25)8-13(12)17(19)23/h6-8,10,14H,2-5,9H2,1H3,(H,18,21)/t10-,14-/m0/s1
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@H]3[C@@H]2CC[C@H]4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-21H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,24-,25+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)N)C5=CC=CC=C5N(C4=O)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C7=CC=C(C=C7)O)C8=CC=CC=C8
InChI: InChI=1S/C41H32N4O9/c42-37(47)32-34-38(48)54-35(26-11-5-2-6-12-26)33(25-9-3-1-4-10-25)44(34)36(27-17-21-29(46)22-18-27)41(32)30-13-7-8-14-31(30)43(39(41)49)40(50)53-23-24-15-19-28(20-16-24)45(51)52/h1-22,32-36,46H,23H2,(H2,42,47)/t32-,33-,34-,35+,36+,41-/m0/s1
SMILES: CCOP(=O)(C(C(=O)OC(C)(C)C)N1[C@@H]([C@@H](C1=O)N=[N+]=[N-])CCC=C)OCC
InChI: InChI=1S/C17H29N4O6P/c1-7-10-11-12-13(19-20-18)14(22)21(12)15(16(23)27-17(4,5)6)28(24,25-8-2)26-9-3/h7,12-13,15H,1,8-11H2,2-6H3/t12-,13+,15?/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)C=O)O)CO)O
InChI: InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)O
InChI: InChI=1S/C21H32O6/c1-2-3-4-5-6-10-13-24-21-18(23)17(22)19-16(26-21)14-25-20(27-19)15-11-8-7-9-12-15/h7-9,11-12,16-23H,2-6,10,13-14H2,1H3/t16-,17+,18-,19-,20-,21-/m1/s1
SMILES: CCC(=O)N([C@@H]1CCN(C[C@@H]1CC=C)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1
SMILES: CCC[NH+]1CC=C2[C@](C1)([C@H](C(=C(C2(C#N)C#N)[NH3+])C)C3=CC=C(C=C3)C(=O)OC)C
InChI: InChI=1S/C24H28N4O2/c1-5-11-28-12-10-19-23(3,15-28)20(16(2)21(27)24(19,13-25)14-26)17-6-8-18(9-7-17)22(29)30-4/h6-10,20H,5,11-12,15,27H2,1-4H3/p+2/t20-,23+/m1/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OP(=O)(O)O)OP(=O)(O)O)O)O)O
InChI: InChI=1S/C42H84O17P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-54-41-36(46)35(45)38(33(29-43)55-41)57-42-37(47)40(59-61(51,52)53)39(34(30-44)56-42)58-60(48,49)50/h32-47H,3-31H2,1-2H3,(H2,48,49,50)(H2,51,52,53)/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42+/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(CC3CC/C=C\CO1)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI: InChI=1S/C39H46N4O9/c1-23-33(41-37(48)52-38(2,3)4)35(45)43-22-27(19-31(43)34(44)42-39(36(46)47)21-25(39)14-10-7-11-17-50-23)51-32-20-29(24-12-8-6-9-13-24)40-30-18-26(49-5)15-16-28(30)32/h6-9,11-13,15-16,18,20,23,25,27,31,33H,10,14,17,19,21-22H2,1-5H3,(H,41,48)(H,42,44)(H,46,47)/b11-7-/t23-,25?,27+,31-,33-,39+/m0/s1
SMILES: C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3Cl)NC(=O)CC4=CC(=CC(=C4)F)F
InChI: InChI=1S/C26H22ClF2N3O3S/c1-14(30-22(33)12-15-10-16(28)13-17(29)11-15)25(34)32-23-24(18-6-2-3-7-19(18)27)36-21-9-5-4-8-20(21)31-26(23)35/h2-11,13-14,23-24H,12H2,1H3,(H,30,33)(H,31,35)(H,32,34)/t14-,23-,24+/m0/s1
SMILES: C[C@H]1CC[C@@H]2[C@H](C[C@H](C3=C2C1=C(C=C3C)OC)C=C(C)C)C
InChI: InChI=1S/C21H30O/c1-12(2)9-16-10-14(4)17-8-7-13(3)20-18(22-6)11-15(5)19(16)21(17)20/h9,11,13-14,16-17H,7-8,10H2,1-6H3/t13-,14-,16+,17+/m0/s1
SMILES: CC(=O)OC[C@@]1([C@@H](CC[C@]2(C1CCC(=C)[C@@H]2CC(C3=CCOC3=O)NCC4=CC=CC=C4Cl)C)OC(=O)C)C
InChI: InChI=1S/C31H40ClNO6/c1-19-10-11-27-30(4,14-12-28(39-21(3)35)31(27,5)18-38-20(2)34)24(19)16-26(23-13-15-37-29(23)36)33-17-22-8-6-7-9-25(22)32/h6-9,13,24,26-28,33H,1,10-12,14-18H2,2-5H3/t24-,26?,27?,28+,30+,31-/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@](O1)(CN=[N+]=[N-])O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2OCC3=CC=CC=C3)OC)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C56H61N3O10/c1-41-49(62-34-43-23-11-4-12-24-43)52(64-36-45-27-15-6-16-28-45)54(66-38-47-31-19-8-20-32-47)56(68-41,40-58-59-57)69-51-50(63-35-44-25-13-5-14-26-44)48(39-61-33-42-21-9-3-10-22-42)67-55(60-2)53(51)65-37-46-29-17-7-18-30-46/h3-32,41,48-55H,33-40H2,1-2H3/t41-,48+,49+,50+,51-,52+,53+,54-,55-,56-/m0/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)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
InChI: InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
SMILES: C1C[C@H]2[C@](C2(Cl)Cl)(CCC[C@H]3[C@@](C1)(C3(Cl)Cl)Br)Br
InChI: InChI=1S/C12H14Br2Cl4/c13-9-5-1-3-7-10(14,11(7,15)16)6-2-4-8(9)12(9,17)18/h7-8H,1-6H2/t7-,8-,9-,10-/m0/s1
SMILES: C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/[C@]4([C@@H](C=C([C@H](C4O)OC)C)C(=O)O3)O)\C)C)\C)O)C
InChI: InChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,25-12+/t20-,24-,26+,27-,28-,29+,30+,31+,32?,34-,35+/m0/s1
SMILES: CCCC(=O)O[C@@H]1C[C@@H]([C@]2([C@H]([C@]1(C)OC(=O)C)[C@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@H]4[C@H]([C@H]2OC(=O)C)O4)Cl)C)O)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C32H43ClO14/c1-10-11-21(38)44-20-12-19(41-15(4)34)30(8)25(31(20,9)47-18(7)37)28(43-17(6)36)32(40)14(3)29(39)46-26(32)22(33)13(2)23-24(45-23)27(30)42-16(5)35/h14,19-20,22-28,40H,2,10-12H2,1,3-9H3/t14-,19-,20+,22-,23+,24+,25+,26-,27+,28+,30-,31+,32-/m0/s1
SMILES: CC(=O)/C=C/[C@]12[C@](O1)(C[C@H]([C@H](C2(C)C)O)O)C
InChI: InChI=1S/C13H20O4/c1-8(14)5-6-13-11(2,3)10(16)9(15)7-12(13,4)17-13/h5-6,9-10,15-16H,7H2,1-4H3/b6-5+/t9-,10-,12-,13+/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](CN1S(=O)(=O)C3=CC=C(C=C3)C)C(=O)CCN2C
InChI: InChI=1S/C16H22N2O3S/c1-11-4-6-13(7-5-11)22(20,21)18-10-14-15(19)8-9-17(3)16(14)12(18)2/h4-7,12,14,16H,8-10H2,1-3H3/t12-,14-,16-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)O)O
InChI: InChI=1S/C23H18BrNO7/c1-32-17-5-2-9(6-15(17)26)18-10-3-4-11-19(23(30)25(31)22(11)29)12(10)7-13-20(18)16(27)8-14(24)21(13)28/h2-3,5-6,8,11-12,18-19,26,31H,4,7H2,1H3/t11-,12+,18-,19-/m0/s1
SMILES: C1CCC(CC1)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(CC4=CC=CC=C4I)C#N)O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)CO[C@](O6)(CC7=CC=CC=C7I)C#N)O)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C50H52I2N2O11/c51-37-22-12-10-18-34(37)24-49(30-53)58-28-39-42(64-49)41(55)44(56-26-32-14-4-1-5-15-32)47(61-39)63-45-43-40(29-59-50(31-54,65-43)25-35-19-11-13-23-38(35)52)62-48(60-36-20-8-3-9-21-36)46(45)57-27-33-16-6-2-7-17-33/h1-2,4-7,10-19,22-23,36,39-48,55H,3,8-9,20-21,24-29H2/t39-,40-,41+,42-,43-,44+,45+,46+,47+,48-,49+,50+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CCCC[C@]34COC5CCCCO5
InChI: InChI=1S/C24H38O3/c1-23-14-12-20-18(19(23)10-11-21(23)25)9-8-17-6-2-4-13-24(17,20)16-27-22-7-3-5-15-26-22/h6,18-22,25H,2-5,7-16H2,1H3/t18-,19-,20-,21-,22?,23-,24+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3C[C@@H](C[C@@H](C3)C)C
InChI: InChI=1S/C22H34N2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-6-8-19(12-20)22(25)23-21-10-5-7-17(3)18(21)4/h6,8-9,12,15-18,21H,5,7,10-11,13-14H2,1-4H3,(H,23,25)/t15-,16+,17-,18-,21+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2C3=C(CCN2C(=O)[C@@H]4C[C@H]4C5=CC=CC=C5)SC=C3
InChI: InChI=1S/C24H23NOS/c1-16-7-9-18(10-8-16)23-19-12-14-27-22(19)11-13-25(23)24(26)21-15-20(21)17-5-3-2-4-6-17/h2-10,12,14,20-21,23H,11,13,15H2,1H3/t20-,21+,23+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4(C(C3(C)C)CCC5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCCC(C)C)O)C)O)C)OS(=O)(=O)O)O)O)O)O
InChI: InChI=1S/C41H66O16S/c1-20(2)10-9-14-39(8)40(48)17-16-38(7)22-11-12-25-36(4,5)27(13-15-37(25,6)23(22)18-26(42)41(38,40)35(47)56-39)54-34-32(29(44)24(19-52-34)57-58(49,50)51)55-33-31(46)30(45)28(43)21(3)53-33/h18,20-22,24-34,42-46,48H,9-17,19H2,1-8H3,(H,49,50,51)/t21-,22?,24-,25?,26+,27+,28-,29+,30+,31-,32-,33+,34+,37-,38+,39+,40+,41?/m1/s1
SMILES: CC1=CC=C(S1)C(=O)C2=C[C@]34CC(CC[C@@]3([C@@H]5[C@]2(C=C4)[C@@H]6CC[C@]([C@]6(CC5)C)(CN(CC7=CC=CC=C7)S(=O)(=O)C)O)C)O
InChI: InChI=1S/C36H45NO5S2/c1-24-10-11-28(43-24)31(39)27-21-34-18-19-36(27)29(32(34,2)15-12-26(38)20-34)13-16-33(3)30(36)14-17-35(33,40)23-37(44(4,41)42)22-25-8-6-5-7-9-25/h5-11,18-19,21,26,29-30,38,40H,12-17,20,22-23H2,1-4H3/t26?,29-,30-,32-,33+,34+,35-,36-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)CSC2=CC=C(C=C2)F
InChI: InChI=1S/C17H24FN3OS2/c1-11-4-3-5-15(12(11)2)19-17(23)21-20-16(22)10-24-14-8-6-13(18)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-,12+,15+/m0/s1
SMILES: CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C
InChI: InChI=1S/C25H34N2O9/c1-6-7-9-17-21(36-23(31)13(2)3)15(5)35-25(33)19(14(4)34-24(17)32)27-22(30)16-10-8-11-18(20(16)29)26-12-28/h8,10-15,17,19,21,29H,6-7,9H2,1-5H3,(H,26,28)(H,27,30)/t14-,15+,17-,19+,21+/m1/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C25H20BrNO8/c1-34-10-3-6-17(28)14(7-10)19-11-4-5-12-20(24(32)27(23(12)31)25(33)35-2)13(11)8-15-21(19)18(29)9-16(26)22(15)30/h3-4,6-7,9,12-13,19-20,28H,5,8H2,1-2H3/t12-,13+,19+,20-/m0/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)C=O)OCC=C)CCCCO)CCCCO)C(=O)OC
InChI: InChI=1S/C42H54N2O10/c1-4-21-51-42-37(44(2)41(48)49-3)26-35(43-54-38-16-7-10-22-50-38)33-24-29(13-5-8-19-45)32(15-6-9-20-46)39(40(33)42)34-25-31(17-18-36(34)53-42)52-30-14-11-12-28(23-30)27-47/h4,11-12,14,17-18,23-25,27,29,32,37-40,45-46H,1,5-10,13,15-16,19-22,26H2,2-3H3/t29-,32+,37-,38?,39+,40+,42+/m0/s1
SMILES: C1=CC=C(C=C1)[C@]23[C@H]4[C@H](C(=O)N(C4=O)C5=CC=CC=C5)ON2C6=CC=CC=C6C3=NC7=CC=CC=C7
InChI: InChI=1S/C30H21N3O3/c34-28-25-26(29(35)32(28)22-16-8-3-9-17-22)36-33-24-19-11-10-18-23(24)27(31-21-14-6-2-7-15-21)30(25,33)20-12-4-1-5-13-20/h1-19,25-26H/t25-,26+,30+/m0/s1
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)OC)CC(=O)N4CC[C@@]5(CCCC[C@@H]5C4)O
InChI: InChI=1S/C29H33NO6/c1-19-24-11-10-23(35-18-20-6-8-22(34-2)9-7-20)15-26(24)36-28(32)25(19)16-27(31)30-14-13-29(33)12-4-3-5-21(29)17-30/h6-11,15,21,33H,3-5,12-14,16-18H2,1-2H3/t21-,29-/m1/s1
SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)C
InChI: InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22?,23-,24-,27-,28+,29-,30-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C
InChI: InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-20,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,23+,24+,25-,26-,27+/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](C3[C@@H]2OC(=O)C3=C)O
InChI: InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13?,14-/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)N)CN4[C@@H]5CCCC[C@@H]5CC[C@@H]4C(=O)NC(C)(C)C
InChI: InChI=1S/C33H47N3O4/c1-21-29(19-36-27-11-6-5-8-23(27)16-17-28(36)31(38)35-33(2,3)4)39-32(25-9-7-10-26(34)18-25)40-30(21)24-14-12-22(20-37)13-15-24/h7,9-10,12-15,18,21,23,27-30,32,37H,5-6,8,11,16-17,19-20,34H2,1-4H3,(H,35,38)/t21-,23+,27+,28+,29+,30+,32+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H]([C@]4(CC(=O)CC[C@@]4([C@H]3CC[C@@]2(C1(C(=O)COC(=O)C)O)C)C)O)F
InChI: InChI=1S/C24H35FO6/c1-13-9-18-16-10-19(25)23(29)11-15(27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-31-14(2)26/h13,16-19,29-30H,5-12H2,1-4H3/t13-,16-,17+,18+,19-,21-,22+,23+,24?/m1/s1
SMILES: C1/C=C\[C@@H]([C@H](O[C@H]([C@@H]1O)/C=C\C(C(=O)C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)OCC4=CC=C(C=C4)Br)OCC5=CC6=CC=CC=C6C=C5)O)COCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C54H57BrO10/c55-43-25-22-39(23-26-43)34-63-54-52-49(19-9-10-29-60-52)65-50(53(54)62-35-40-21-24-41-16-7-8-17-42(41)30-40)31-46(58)44(56)27-28-47-45(57)18-11-20-48(61-33-38-14-5-2-6-15-38)51(64-47)36-59-32-37-12-3-1-4-13-37/h1-17,20-28,30,44-45,47-54,56-57H,18-19,29,31-36H2/b20-11-,28-27-/t44?,45-,47+,48+,49+,50+,51-,52+,53-,54-/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)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O
InChI: InChI=1S/C41H31Cl2F3N4O8/c1-17-11-19(12-18(2)33(17)52)32-24-9-10-26-31(37(55)49(35(26)53)23-7-8-25(38(56)57)30(51)14-23)27(24)15-28-36(54)50(39(58)40(28,32)20-3-5-22(42)6-4-20)48-34-29(43)13-21(16-47-34)41(44,45)46/h3-9,11-14,16,26-28,31-32,51-52H,10,15H2,1-2H3,(H,47,48)(H,56,57)/t26-,27+,28-,31-,32-,40+/m0/s1