EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)CN2[C@H]([C@H](C2=O)OCC3=CC=CC=C3)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C25H23NO2/c27-25-24(28-19-22-14-8-3-9-15-22)23(17-16-20-10-4-1-5-11-20)26(25)18-21-12-6-2-7-13-21/h1-17,23-24H,18-19H2/b17-16+/t23-,24+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2=CC=CC=C2)/[C@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CC=CC=C3OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI: InChI=1S/C46H70N2O12/c1-12-36-46(8,54)41(51)29(4)38(47-56-23-22-32-18-14-13-15-19-32)27(2)26-45(7,53)42(60-44-39(50)34(48(9)10)24-28(3)57-44)30(5)40(31(6)43(52)58-36)59-37(49)25-33-20-16-17-21-35(33)55-11/h13-21,27-31,34,36,39-42,44,50-51,53-54H,12,22-26H2,1-11H3/b47-38+/t27-,28+,29-,30-,31+,34-,36+,39+,40-,41+,42+,44-,45-,46+/m0/s1
SMILES: CCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)I)COS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)O)OCC=C
InChI: InChI=1S/C26H28F3IO9S/c1-3-6-21(31)39-24-23(35-13-4-2)22(32)20(38-25(24)37-18-11-9-17(30)10-12-18)15-36-40(33,34)19-8-5-7-16(14-19)26(27,28)29/h4-5,7-12,14,20,22-25,32H,2-3,6,13,15H2,1H3/t20-,22-,23+,24-,25-/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)S(=O)(=O)N
InChI: InChI=1S/C18H17N3O4S/c1-11-8-16(11)17-7-4-14(25-17)9-12(10-19)18(22)21-13-2-5-15(6-3-13)26(20,23)24/h2-7,9,11,16H,8H2,1H3,(H,21,22)(H2,20,23,24)/b12-9+/t11-,16-/m0/s1
SMILES: C[C@H]1C[NH+]([C@@H]([C@@H](C1=O)/C=C(\C#N)/C(=S)N)C)C
InChI: InChI=1S/C12H17N3OS/c1-7-6-15(3)8(2)10(11(7)16)4-9(5-13)12(14)17/h4,7-8,10H,6H2,1-3H3,(H2,14,17)/p+1/b9-4+/t7-,8+,10-/m0/s1
SMILES: C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CO)O)C
InChI: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14+,15?,18+/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC=C5OC)O)C)C6=CC=CC=C6
InChI: InChI=1S/C30H30N2O6/c1-4-31-26(34)18-14-13-17-19(23(18)28(31)36)15-20-27(35)32(16-9-6-5-7-10-16)29(37)30(20,2)25(17)24-21(33)11-8-12-22(24)38-3/h5-13,18-20,23,25,33H,4,14-15H2,1-3H3/t18-,19+,20-,23-,25+,30+/m0/s1
SMILES: C1[C@H]([C@H]([C@H]([C@H](O1)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)[N+](=O)[O-])O)O)O
InChI: InChI=1S/C17H17FN2O7/c18-9-1-3-12(4-2-9)27-13-6-10(5-11(7-13)20(24)25)19-17-16(23)15(22)14(21)8-26-17/h1-7,14-17,19,21-23H,8H2/t14-,15-,16-,17+/m1/s1
SMILES: CC(=C)C(=O)O[C@@H]\1[C@H]([C@@H]2[C@@H](/C=C(/CC/C=C1\C=O)\COC(=O)C)OC(=O)C2=C)O
InChI: InChI=1S/C21H24O8/c1-11(2)20(25)29-19-15(9-22)7-5-6-14(10-27-13(4)23)8-16-17(18(19)24)12(3)21(26)28-16/h7-9,16-19,24H,1,3,5-6,10H2,2,4H3/b14-8-,15-7+/t16-,17+,18+,19+/m1/s1
SMILES: CCS[C@@H]1[C@H]([C@@H]2[C@@H]([C@H](O1)C=C(C)C)O[C@]3(CCCC[C@@]3(O2)OC)OC)OCC4=CC=CC=C4
InChI: InChI=1S/C26H38O6S/c1-6-33-24-23(29-17-19-12-8-7-9-13-19)22-21(20(30-24)16-18(2)3)31-25(27-4)14-10-11-15-26(25,28-5)32-22/h7-9,12-13,16,20-24H,6,10-11,14-15,17H2,1-5H3/t20-,21-,22+,23+,24-,25+,26+/m1/s1
SMILES: CC1(O[C@@H]2CO[C@@]([C@H]([C@@H]2O1)O)(CNC3=CC(=C(C(=C3)OC)OC)OC)O)C
InChI: InChI=1S/C18H27NO8/c1-17(2)26-13-8-25-18(21,16(20)15(13)27-17)9-19-10-6-11(22-3)14(24-5)12(7-10)23-4/h6-7,13,15-16,19-21H,8-9H2,1-5H3/t13-,15-,16+,18-/m1/s1
SMILES: CC[Si](CC)(CC)C1=C([C@@H]2[C@](S1(=O)=O)(C(=O)N2CC3=CC=CC=C3)S(=O)(=O)CC)I
InChI: InChI=1S/C20H28INO5S2Si/c1-5-28(24,25)20-17(22(19(20)23)14-15-12-10-9-11-13-15)16(21)18(29(20,26)27)30(6-2,7-3)8-4/h9-13,17H,5-8,14H2,1-4H3/t17-,20+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C20H23N3O7/c1-12-5-2-3-7-14(12)21-16(24)11-30-17(25)9-10-22-19(26)13-6-4-8-15(23(28)29)18(13)20(22)27/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,21,24)/t12-,14+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C3=C4C=C(SC4=NC=N3)C5=CC=CC=C5
InChI: InChI=1S/C21H23N3S/c1-2-8-16(9-3-1)19-13-17-20(22-14-23-21(17)25-19)24-12-6-10-15-7-4-5-11-18(15)24/h1-3,8-9,13-15,18H,4-7,10-12H2/t15-,18-/m1/s1
SMILES: C[C@H]1C[C@H](C(=O)C([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(C(CC[C@H](O3)C[C@@H](C(=CC=CC=C1)C)OC)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C
InChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34-,36?,37+,38+,39+,40-,42+,43+,44-,46-,47?,51-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H66O6Si4/c1-27(2,3)37(13,14)32-21-22-23(34-38(15,16)28(4,5)6)24(35-39(17,18)29(7,8)9)25(26(31)33-22)36-40(19,20)30(10,11)12/h22-25H,21H2,1-20H3/t22-,23-,24+,25-/m1/s1
SMILES: CCO[C@@]1([C@@](/C(=C\C2=CC=CC=C2)/CO1)(C#CC(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F
InChI: InChI=1S/C26H27F3O4S/c1-5-32-25(26(27,28)29)24(17-16-23(2,3)4,34(30,31)22-14-10-7-11-15-22)21(19-33-25)18-20-12-8-6-9-13-20/h6-15,18H,5,19H2,1-4H3/b21-18-/t24-,25+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@H]2[C@H]([C@@H](C(=O)N2C(=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H33NO6/c36-33-32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(25-38-21-26-13-5-1-6-14-26)35(33)34(37)41-24-29-19-11-4-12-20-29/h1-20,30-32H,21-25H2/t30-,31+,32-/m0/s1
SMILES: C[C@]12CC[C@H]3C(=CC=C4[C@@]3([C@H](C[C@@H](C4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)[C@@H]1CC[C@]2(C(C(=O)OC)OC)O
InChI: InChI=1S/C35H62O6Si2/c1-31(2,3)42(11,12)40-24-21-23-15-16-25-26-18-20-35(37,29(38-9)30(36)39-10)33(26,7)19-17-27(25)34(23,8)28(22-24)41-43(13,14)32(4,5)6/h15-16,24,26-29,37H,17-22H2,1-14H3/t24-,26+,27+,28+,29?,33+,34+,35-/m1/s1
SMILES: CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)N(C3=C5C(=C2C1=O)C6=CC=CC=C6N5)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8C[C@H]([C@@H](CO8)N)O)OC)O)O
InChI: InChI=1S/C33H33ClN4O9/c1-37-31(42)23-21-13-6-3-4-9-17(13)36-25(21)27-22(24(23)32(37)43)14-7-5-8-15(34)26(14)38(27)33-29(41)28(40)30(44-2)19(47-33)12-46-20-10-18(39)16(35)11-45-20/h3-9,16,18-20,28-30,33,36,39-41H,10-12,35H2,1-2H3/t16-,18-,19-,20-,28-,29-,30-,33-/m1/s1
SMILES: C/C(=N/NC(=O)C1=CC(=C(C(=C1)OC)OC)OC)/[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C19H26N2O4/c1-11(15-8-12-5-6-13(15)7-12)20-21-19(22)14-9-16(23-2)18(25-4)17(10-14)24-3/h9-10,12-13,15H,5-8H2,1-4H3,(H,21,22)/b20-11-/t12-,13+,15+/m0/s1
SMILES: CCOC1=CC=CC(=C1)[C@H]2C[C@]3([C@@H](CC[C@]3(C#CC(C)(C)C)O)[C@H]4C2=C5CCC(=O)C=C5CC4)C
InChI: InChI=1S/C32H40O3/c1-6-35-24-9-7-8-21(19-24)27-20-31(5)28(14-15-32(31,34)17-16-30(2,3)4)26-12-10-22-18-23(33)11-13-25(22)29(26)27/h7-9,18-19,26-28,34H,6,10-15,20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=C(C(=O)CC[C@]34C)Br)C)OC(=O)C
InChI: InChI=1S/C23H29BrO4/c1-13(25)23(28-14(2)26)12-8-17-15-5-6-18-20(24)19(27)9-10-21(18,3)16(15)7-11-22(17,23)4/h5-6,15-17H,7-12H2,1-4H3/t15-,16+,17+,21-,22+,23+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N2C=C(C(=O)N=C2SC)F)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H24FN3O9S/c1-8(24)21-14-16(31-11(4)27)15(30-10(3)26)13(7-29-9(2)25)32-18(14)23-6-12(20)17(28)22-19(23)33-5/h6,13-16,18H,7H2,1-5H3,(H,21,24)/t13-,14-,15-,16-,18-/m1/s1
SMILES: C[C@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=C(C=CC=C4Cl)Cl)C#N
InChI: InChI=1S/C16H12Cl2N4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)11-9(17)3-2-4-10(11)18/h2-4,8,12H,5H2,1H3,(H2,21,22)/p+1/t8-,12+,14+,15+,16+/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)CCCCCNC(=O)C)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C41H46N6O6S/c1-27-37(26-54-41-44-45-46-47(41)34-19-21-35(50)22-20-34)52-40(53-39(27)31-13-11-29(25-48)12-14-31)32-17-15-30(16-18-32)36-9-6-5-8-33(36)24-43-38(51)10-4-3-7-23-42-28(2)49/h5-6,8-9,11-22,27,37,39-40,48,50H,3-4,7,10,23-26H2,1-2H3,(H,42,49)(H,43,51)/t27-,37+,39+,40+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2C[C@H]2C3=NNC(=S)N3C4=CC(=CC=C4)OC
InChI: InChI=1S/C19H19N3OS/c1-12-6-8-13(9-7-12)16-11-17(16)18-20-21-19(24)22(18)14-4-3-5-15(10-14)23-2/h3-10,16-17H,11H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H](C14CCC2(CC4)O)CCC5=C3C=CC(=C5)O)C6=CC=C(C=C6)OCCCCCS(=O)(=O)CC7=CC=CC=N7
InChI: InChI=1S/C37H45NO5S/c1-35-24-32(34-31-14-11-29(39)23-27(31)10-15-33(34)36(35)16-18-37(35,40)19-17-36)26-8-12-30(13-9-26)43-21-5-2-6-22-44(41,42)25-28-7-3-4-20-38-28/h3-4,7-9,11-14,20,23,32-34,39-40H,2,5-6,10,15-19,21-22,24-25H2,1H3/t32-,33-,34+,35+,36?,37?/m1/s1
SMILES: C1CC2=C([C@@H]3[C@H]4CC=CC[C@H]4C[NH+]3C1)NC5=CC=CC=C25
InChI: InChI=1S/C19H22N2/c1-2-7-14-13(6-1)12-21-11-5-9-16-15-8-3-4-10-17(15)20-18(16)19(14)21/h1-4,8,10,13-14,19-20H,5-7,9,11-12H2/p+1/t13-,14-,19-/m0/s1
SMILES: C1[C@H]([C@H](O[C@H](O1)COC2=C(C=CC(=C2)C(=O)O)OCCN3C=CN=C3)C4=CC=CC=C4O)C/C=C\CCC(=O)O
InChI: InChI=1S/C29H32N2O9/c32-23-8-5-4-7-22(23)28-21(6-2-1-3-9-26(33)34)17-39-27(40-28)18-38-25-16-20(29(35)36)10-11-24(25)37-15-14-31-13-12-30-19-31/h1-2,4-5,7-8,10-13,16,19,21,27-28,32H,3,6,9,14-15,17-18H2,(H,33,34)(H,35,36)/b2-1-/t21-,27+,28+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI: InChI=1S/C23H18N2O4/c26-18-13-11-15(12-14-18)20-19-21(29-25(20)17-9-5-2-6-10-17)23(28)24(22(19)27)16-7-3-1-4-8-16/h1-14,19-21,26H/t19-,20-,21+/m1/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@@H]5[C@H](C4)O5)C)C
InChI: InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24+,25-,26-,27+/m1/s1
SMILES: COC1=CC=C(C=C1)C(C[N+](=O)[O-])[C@]2(C(=O)O[C@H]3[C@@]2(OC[C@@H]3O)O)O
InChI: InChI=1S/C15H17NO9/c1-23-9-4-2-8(3-5-9)10(6-16(21)22)14(19)13(18)25-12-11(17)7-24-15(12,14)20/h2-5,10-12,17,19-20H,6-7H2,1H3/t10?,11-,12+,14+,15-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C
InChI: InChI=1S/C19H25NO5S/c1-10(2)25-19(23)16-12-6-4-5-7-14(12)26-17(16)20-15(21)9-24-18(22)13-8-11(13)3/h10-11,13H,4-9H2,1-3H3,(H,20,21)/t11-,13-/m0/s1
SMILES: COCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC(=C(C=C3)F)Cl
InChI: InChI=1S/C14H14ClFN2O4S2/c1-22-5-13(19)17-14-18(8-2-3-10(16)9(15)4-8)11-6-24(20,21)7-12(11)23-14/h2-4,11-12H,5-7H2,1H3/t11-,12-/m0/s1
SMILES: C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C(CC(=O)O)F
InChI: InChI=1S/C29H38FNO9/c1-31(9-7-11-40-29(34)21(30)17-27(32)33)10-8-19-15-23(35-2)24(36-3)16-20(19)22(31)12-18-13-25(37-4)28(39-6)26(14-18)38-5/h13-16,21-22H,7-12,17H2,1-6H3/p+1/t21?,22-,31-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](CC1=O)C2=CC=CC=C2)[N+](=O)[O-])CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H31NO4Si/c1-14-17(13-25-26(5,6)20(2,3)4)19(21(23)24)16(12-18(14)22)15-10-8-7-9-11-15/h7-11,14,16-17,19H,12-13H2,1-6H3/t14-,16-,17+,19-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](N=C(NC1=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H17ClN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16+/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)Cl)O
InChI: InChI=1S/C29H27ClN2O6/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-23-26(34)25(30)27(38-23)32-17-16-24(33)31-28(32)35/h2-17,23,25-27,34H,18H2,1H3,(H,31,33,35)/t23-,25-,26-,27-/m1/s1
SMILES: C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F
InChI: InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
SMILES: CCOC(=O)C(C1[C@@H]([C@@]2(COC([C@@H]2O)N1O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI: InChI=1S/C19H27N3O9/c1-2-30-18(27)12(13-14(24)19(28)8-31-17(15(19)25)22(13)29)21-16(26)11(20)7-9-3-5-10(23)6-4-9/h3-6,11-15,17,23-25,28-29H,2,7-8,20H2,1H3,(H,21,26)/t11-,12?,13?,14-,15-,17?,19+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5OC
InChI: InChI=1S/C25H22N2O4/c1-16-10-6-8-14-19(16)26-24(28)21-22(18-13-7-9-15-20(18)30-2)27(31-23(21)25(26)29)17-11-4-3-5-12-17/h3-15,21-23H,1-2H3/t21-,22+,23-/m1/s1
SMILES: CC(CCOCCO)OCCO.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
InChI: InChI=1S/C18H36N4O11.C8H18O4/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-8(12-7-4-10)2-5-11-6-3-9/h4-18,23-29H,1-3,19-22H2;8-10H,2-7H2,1H3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1
SMILES: C1[C@H]([C@@]12CC2(C(=O)[O-])C(=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C13H12O4/c14-10(15)13(11(16)17)7-12(13)6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)(H,16,17)/p-2/t9-,12-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H]([C@H]1C(=O)NN)C(=O)NC2=CC=CC=C2
InChI: InChI=1S/C14H17N3O4/c1-2-21-14(20)11-9(10(11)13(19)17-15)12(18)16-8-6-4-3-5-7-8/h3-7,9-11H,2,15H2,1H3,(H,16,18)(H,17,19)/t9-,10-,11+/m1/s1
SMILES: B(N1C(=CC(=C1/C=C\2/C=CC(=N2)CCNCCCCCC(=O)NCC3=CC(=C(C=C3)[N+](=O)[O-])C(C)OC(=O)N/C=C/C4=CN(C(=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C)C)(F)F
InChI: InChI=1S/C40H52BF2N8O19P3/c1-24-17-25(2)50(41(42)43)33(24)19-30-10-9-29(47-30)13-15-44-14-6-4-5-7-36(53)46-21-27-8-11-32(51(57)58)31(18-27)26(3)67-40(56)45-16-12-28-22-49(39(55)48-38(28)54)37-20-34(52)35(68-37)23-66-72(62,63)70-73(64,65)69-71(59,60)61/h8-12,16-19,22,26,34-35,37,44,52H,4-7,13-15,20-21,23H2,1-3H3,(H,45,56)(H,46,53)(H,62,63)(H,64,65)(H,48,54,55)(H2,59,60,61)/b16-12+,30-19-/t26?,34-,35+,37+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O)O
InChI: InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3/t15-,17-,18+,19-,20-,21+,23-,24+,25+,26+,28-,29+/m0/s1
SMILES: CC(C)NC(=O)OCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C36H51N3O11S/c1-24(2)37-34(41)46-16-9-8-15-36(3,4)22-39(51(43,44)26-12-13-30-31(19-26)49-23-48-30)20-29(40)28(18-25-10-6-5-7-11-25)38-35(42)50-32-21-47-33-27(32)14-17-45-33/h5-7,10-13,19,24,27-29,32-33,40H,8-9,14-18,20-23H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
SMILES: C1=CC=[N+](C=C1)[C@H]2[C@@H]([C@]([C@H](O2)COP(=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)NCCC(=O)NCCN)OP(=O)(O)O)O)OP(=O)(O)O)(C(=O)N)O)[O-]
InChI: InChI=1S/C26H38N9O18P3/c27-5-7-29-16(36)4-6-30-21-17-22(32-12-31-21)35(13-33-17)23-19(52-54(41,42)43)18(37)14(50-23)10-48-56(47,53-55(44,45)46)49-11-15-26(40,25(28)39)20(38)24(51-15)34-8-2-1-3-9-34/h1-3,8-9,12-15,18-20,23-24,37,40H,4-7,10-11,27H2,(H2,28,39)(H,29,36)(H,30,31,32)(H2,41,42,43)(H2,44,45,46)/t14-,15-,18-,19-,20+,23-,24-,26-,56?/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO
InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18+,19+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@H](O1)OC)OC(=O)C2=CC=CC=C2)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C15H17F3O7S/c1-9-13(25-26(20,21)15(16,17)18)11(8-12(22-2)23-9)24-14(19)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t9-,11-,12+,13-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@]45CO[C@H](C4OP(=O)(O)OC6=CC=CC=C6Cl)[C@@H](O5)N7C=CC(=NC7=O)N
InChI: InChI=1S/C37H35ClN3O10P/c1-45-27-16-12-25(13-17-27)37(24-8-4-3-5-9-24,26-14-18-28(46-2)19-15-26)48-23-36-22-47-32(34(49-36)41-21-20-31(39)40-35(41)42)33(36)51-52(43,44)50-30-11-7-6-10-29(30)38/h3-21,32-34H,22-23H2,1-2H3,(H,43,44)(H2,39,40,42)/t32-,33?,34-,36+/m1/s1
SMILES: CC(=O)O[C@](CCOCC1=CC=CC=C1)(C[C@]23[C@H](CC(=O)O2)OC([C@H]3CC=C)(C)C)C#C
InChI: InChI=1S/C26H32O6/c1-6-11-21-24(4,5)31-22-16-23(28)32-26(21,22)18-25(7-2,30-19(3)27)14-15-29-17-20-12-9-8-10-13-20/h2,6,8-10,12-13,21-22H,1,11,14-18H2,3-5H3/t21-,22+,25-,26+/m1/s1
SMILES: C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)C
InChI: InChI=1S/C19H28O11/c1-9(10(2)20)7-26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h9,15-19H,7-8H2,1-6H3/t9-,15+,16+,17-,18+,19+/m0/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@H]2CCCC[C@@H]2C)C3=C(OC=C3)C
InChI: InChI=1S/C18H26N4O2S/c1-4-22-17(14-9-10-24-13(14)3)20-21-18(22)25-11-16(23)19-15-8-6-5-7-12(15)2/h9-10,12,15H,4-8,11H2,1-3H3,(H,19,23)/t12-,15-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CCCC(=O)O)O
InChI: InChI=1S/C37H33ClN2O7/c1-20-17-21(12-15-29(20)41)32-25-13-14-26-31(35(46)39(33(26)44)16-6-11-30(42)43)27(25)19-28-34(45)40(24-10-5-9-23(38)18-24)36(47)37(28,32)22-7-3-2-4-8-22/h2-5,7-10,12-13,15,17-18,26-28,31-32,41H,6,11,14,16,19H2,1H3,(H,42,43)/t26-,27+,28-,31-,32-,37+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[Se]C2=CC=CC=C2)CO)O)O
InChI: InChI=1S/C14H19NO5Se/c1-8(17)15-11-13(19)12(18)10(7-16)20-14(11)21-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1
SMILES: C[C@@H]1[C@H](CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)CCF)F)N
InChI: InChI=1S/C16H16ClF2N3O3/c1-7-11(20)6-22(7)14-10(19)4-8-13(12(14)17)21(3-2-18)5-9(15(8)23)16(24)25/h4-5,7,11H,2-3,6,20H2,1H3,(H,24,25)/t7-,11+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)NN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
InChI: InChI=1S/C20H21N3O2S/c1-12-6-2-3-11-16(12)21-20(26)22-23-18(24)14-9-4-7-13-8-5-10-15(17(13)14)19(23)25/h4-5,7-10,12,16H,2-3,6,11H2,1H3,(H2,21,22,26)/t12-,16-/m1/s1
SMILES: CN(C)C(=O)C1=CC2=C(N1CCC3=CC(=C(C=C3)O)O)C[C@@H]4[C@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(CC6=CC=C(C=C6)F)C(=O)OC
InChI: InChI=1S/C36H36FN3O6/c1-38(2)34(44)29-19-27-28(39(29)16-15-22-11-14-30(41)31(42)17-22)18-25-21-40(33(43)24-7-5-4-6-8-24)36(32(25)27,35(45)46-3)20-23-9-12-26(37)13-10-23/h4-14,17,19,25,32,41-42H,15-16,18,20-21H2,1-3H3/t25-,32+,36+/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)CC(C)(C)C)NC2=O
InChI: InChI=1S/C21H29N3O3/c1-13(2)14-6-8-15(9-7-14)24-19(26)18-16(22-20(24)27)10-11-23(18)17(25)12-21(3,4)5/h6-9,13,16,18H,10-12H2,1-5H3,(H,22,27)/t16-,18+/m1/s1
SMILES: COC1=C(C=C(C=C1)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)Cl
InChI: InChI=1S/C18H22ClNO4/c1-23-16-5-4-14(9-15(16)19)20-17(21)10-24-18(22)8-13-7-11-2-3-12(13)6-11/h4-5,9,11-13H,2-3,6-8,10H2,1H3,(H,20,21)/t11-,12+,13+/m0/s1
SMILES: CN(CC=C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2CN3C=C(N=N3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C22H29N5O2/c1-4-10-25(2)22(28)20-14-26-11-9-17(20)12-18(26)13-27-15-21(23-24-27)16-5-7-19(29-3)8-6-16/h4-8,15,17-18,20H,1,9-14H2,2-3H3/t17-,18+,20-/m0/s1
SMILES: COC(=O)[C@@H]1CC2=CN(C=C2C[C@@H]1C(=O)OC)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C20H21NO6/c1-25-18(22)16-8-14-10-21(11-15(14)9-17(16)19(23)26-2)20(24)27-12-13-6-4-3-5-7-13/h3-7,10-11,16-17H,8-9,12H2,1-2H3/t16-,17+
SMILES: C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)O)C(=O)NCC3=CC=CS3
InChI: InChI=1S/C15H17NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-3,5,7,9-10,12-13H,4,6,8H2,(H,16,17)(H,18,19)/t9-,10+,12-,13+/m1/s1
SMILES: C[C@H]1CC[C@@H]2C[C@@H]3[C@]4(CC(=O)C5=C(CC[C@H]1[C@@]2([C@H]54)C)C)COC(O3)(C)C
InChI: InChI=1S/C23H34O3/c1-13-6-8-15-10-18-23(12-25-21(3,4)26-18)11-17(24)19-14(2)7-9-16(13)22(15,5)20(19)23/h13,15-16,18,20H,6-12H2,1-5H3/t13-,15+,16+,18+,20-,22+,23-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](SC(=C(C#N)C(=O)OCC)S1)C(=O)OCC
InChI: InChI=1S/C14H17NO6S2/c1-4-19-11(16)8(7-15)14-22-9(12(17)20-5-2)10(23-14)13(18)21-6-3/h9-10H,4-6H2,1-3H3/t9-,10-/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)OC
InChI: InChI=1S/C15H26O12/c1-15(22-2)26-12-10(21)11(6(4-17)24-14(12)27-15)25-13-9(20)8(19)7(18)5(3-16)23-13/h5-14,16-21H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+,11-,12-,13+,14-,15?/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4OCCO)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=CC(=C6)C(=O)O
InChI: InChI=1S/C30H25BrCl2N2O8/c31-14-34-27(41)29(32)13-20-17(23(30(29,33)28(34)42)18-6-1-2-7-21(18)43-11-10-36)8-9-19-22(20)25(38)35(24(19)37)16-5-3-4-15(12-16)26(39)40/h1-8,12,19-20,22-23,36H,9-11,13-14H2,(H,39,40)/t19-,20+,22-,23+,29+,30-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)NC(=C2C#N)SCC3=C(C=C(C=C3)Cl)Cl)C(=O)OC
InChI: InChI=1S/C22H18Cl2N2O4S/c1-29-15-7-4-12(5-8-15)18-16(10-25)21(26-20(27)19(18)22(28)30-2)31-11-13-3-6-14(23)9-17(13)24/h3-9,18-19H,11H2,1-2H3,(H,26,27)/t18-,19+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C
InChI: InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1
SMILES: CCCCCCCCSC(=O)[C@H](C)[C@@H]1[C@H](C(=O)N1CC(=O)OCC=C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H49NO5SSi/c1-10-12-13-14-15-16-18-34-26(31)20(3)24-23(21(4)33-35(8,9)27(5,6)7)25(30)28(24)19-22(29)32-17-11-2/h11,20-21,23-24H,2,10,12-19H2,1,3-9H3/t20-,21-,23-,24-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3CC=C[C@H]3C4=C(C=CC(=C4N2)C)C(=O)O
InChI: InChI=1S/C21H21NO2/c1-12-6-9-14(10-7-12)20-16-5-3-4-15(16)18-17(21(23)24)11-8-13(2)19(18)22-20/h3-4,6-11,15-16,20,22H,5H2,1-2H3,(H,23,24)/t15-,16+,20+/m1/s1
SMILES: C[C@H](C[C@H]1C[C@@](C(O1)O)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI: InChI=1S/C27H42O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-25,28-31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,25?,26-,27-/m1/s1
SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1[C@H]3[C@@H]4[C@H](CCN3CC2)C5=CC=CC=C5N4O)O
InChI: InChI=1S/C21H28N2O4/c1-27-21(25)18-16(24)7-6-12-8-10-22-11-9-14-13-4-2-3-5-15(13)23(26)19(14)20(22)17(12)18/h2-5,12,14,16-20,24,26H,6-11H2,1H3/t12-,14+,16-,17-,18-,19-,20-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC=C(C=C2)CNC(=O)NC(C)C
InChI: InChI=1S/C21H31N3O4/c1-14(2)23-21(27)22-12-16-8-10-17(11-9-16)20(26)28-13-19(25)24-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,24,25)(H2,22,23,27)/t15-,18+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC3=CC(=C(C=C3)F)Cl
InChI: InChI=1S/C17H18ClFN2O3/c18-13-9-10(5-6-14(13)19)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h5-6,9,11-12H,1-4,7-8H2,(H,20,22)/t11-,12+
SMILES: C1=CC=C2C(=C1)C3[C@H]4[C@H](C2(C5=CC=CC=C35)[N+](=O)[O-])C(=O)N(C4=O)N6C=NN=C6
InChI: InChI=1S/C20H13N5O4/c26-18-16-15-11-5-1-3-7-13(11)20(25(28)29,14-8-4-2-6-12(14)15)17(16)19(27)24(18)23-9-21-22-10-23/h1-10,15-17H/t15?,16-,17-,20?/m0/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(=CC=C5)C=CCO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)NCCO)OC(O3)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C40H44N2O13/c43-17-16-41-38(49)39-20-27-32-33(54-40(53-32,25-12-3-1-4-13-25)26-14-5-2-6-15-26)35(39)55-42(34(39)36(48)51-27)21-24-10-7-9-23(19-24)11-8-18-50-37-31(47)30(46)29(45)28(22-44)52-37/h1-15,19,27-35,37,43-47H,16-18,20-22H2,(H,41,49)/t27-,28-,29+,30+,31-,32+,33+,34+,35-,37+,39+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)O
InChI: InChI=1S/C19H26N5O11P/c1-9-6-24(19(29)22-17(9)27)15-4-10(26)13(34-15)8-32-36(30,31)35-11-5-16(33-12(11)7-25)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29)/t10-,11-,12+,13+,15+,16-/m0/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=CC(=C3)OC)OC
InChI: InChI=1S/C23H23N5O4/c1-4-32-22(29)28-6-5-17-18(10-24)21(27)23(12-25,13-26)20(19(17)11-28)14-7-15(30-2)9-16(8-14)31-3/h5,7-9,19-20H,4,6,11,27H2,1-3H3/t19-,20+/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@@H]4[C@H]([C@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=C(C=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H14Cl3NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)30(24(19)33)18-10-9-14(28)11-17(18)29)26(35-21)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20-,21-/m1/s1
SMILES: C1C/C(=C\P(=O)(O)O)/C[C@H]2[C@@H]1CN[C@@H](C2)C(=O)O
InChI: InChI=1S/C11H18NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h6,8-10,12H,1-5H2,(H,13,14)(H2,15,16,17)/b7-6+/t8-,9+,10-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)F)N5N2CCC5
InChI: InChI=1S/C21H19ClFN3O3/c1-29-14-6-3-12(4-7-14)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)13-5-8-15(22)16(23)11-13/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
SMILES: C=C1[C@@H]([C@H](CC(=O)N1)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCCCC3=CC=CC=C3
InChI: InChI=1S/C22H22N2O5/c1-15-21(22(26)29-13-7-10-16-8-3-2-4-9-16)18(14-20(25)23-15)17-11-5-6-12-19(17)24(27)28/h2-6,8-9,11-12,18,21H,1,7,10,13-14H2,(H,23,25)/t18-,21+/m1/s1