EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC/C=C/[C@@H](CC(=O)N1C(=S)O[C@H]2[C@@]13CC[C@H](C2)C3(C)C)O
InChI: InChI=1S/C17H25NO3S/c1-4-5-6-12(19)10-14(20)18-15(22)21-13-9-11-7-8-17(13,18)16(11,2)3/h5-6,11-13,19H,4,7-10H2,1-3H3/b6-5+/t11-,12+,13-,17-/m1/s1
SMILES: C[C@H]1[C@H]([C@@H](O[C@@H]1COS(=O)(=O)C2=CC=C(C=C2)C)COS(=O)(=O)C3=CC=C(C=C3)C)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C38H46O8S2Si/c1-28-17-21-31(22-18-28)47(39,40)43-26-36-30(3)35(37(46-36)27-44-48(41,42)32-23-19-29(2)20-24-32)25-45-49(38(4,5)6,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-24,30,35-37H,25-27H2,1-6H3/t30-,35+,36+,37-/m0/s1
SMILES: CN(C)C[C@H]1C[C@H]2[C@H](N1C=O)C3=C(CC4=CC=CC=C24)C=CC(=C3)F
InChI: InChI=1S/C21H23FN2O/c1-23(2)12-17-11-20-18-6-4-3-5-14(18)9-15-7-8-16(22)10-19(15)21(20)24(17)13-25/h3-8,10,13,17,20-21H,9,11-12H2,1-2H3/t17-,20-,21-/m1/s1
SMILES: C[C@@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#C)O)C
InChI: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18-,19-,20-,21+/m1/s1
SMILES: CCOC(=O)[C@H]\1[C@@H](NC(=O)N/C1=C/S(=O)(=O)C2=CC(=C(C=C2)C)C)C3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C25H30N2O5S/c1-6-32-24(28)22-21(14-33(30,31)20-12-7-16(4)17(5)13-20)26-25(29)27-23(22)19-10-8-18(9-11-19)15(2)3/h7-15,22-23H,6H2,1-5H3,(H2,26,27,29)/b21-14+/t22-,23+/m1/s1
SMILES: CC1(O[C@@H]([C@H]([C@H](O1)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)/C=C\C(=O)OC)C
InChI: InChI=1S/C22H34O5Si/c1-21(2,3)28(7,8)27-20-17(14-15-18(23)24-6)25-22(4,5)26-19(20)16-12-10-9-11-13-16/h9-15,17,19-20H,1-8H3/b15-14-/t17-,19-,20-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4C(C3C([C@@](C2(C)C)(C[C@@H]1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CN(C)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C51H58N2O15/c1-28-34(65-47(61)41(66-37(57)26-53(7)8)39(31-18-12-9-13-19-31)52-45(59)32-20-14-10-15-21-32)25-51(62)44(67-46(60)33-22-16-11-17-23-33)42-49(6,35(56)24-36-50(42,27-63-36)68-30(3)55)43(58)40(64-29(2)54)38(28)48(51,4)5/h9-23,34-36,39-42,44,56,62H,24-27H2,1-8H3,(H,52,59)/t34-,35-,36?,39?,40+,41?,42?,44?,49+,50?,51+/m0/s1
SMILES: COC(=O)CNC1=NN(C(=S)NC1=O)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O
InChI: InChI=1S/C11H16N4O7S/c1-21-5(17)2-12-8-9(20)13-11(23)15(14-8)10-7(19)6(18)4(3-16)22-10/h4,6-7,10,16,18-19H,2-3H2,1H3,(H,12,14)(H,13,20,23)/t4-,6+,7+,10-/m0/s1
SMILES: C[C@]12CC[C@@H]3C4=C(CC=C3[C@@H]1CCC2=O)C[C@H](CC4)OS(=O)(=O)O
InChI: InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h4,12,14,16H,2-3,5-10H2,1H3,(H,20,21,22)/t12-,14+,16-,18-/m0/s1
SMILES: CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=CC=CC=C2
InChI: InChI=1S/C17H20O8/c1-10(18)22-14-9-21-17(25-13-7-5-4-6-8-13)16(24-12(3)20)15(14)23-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15-,16+,17-/m0/s1
SMILES: [2H]C([2H])([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC=C2N)O)O)OP(=O)(O)O
InChI: InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1/i2D2
SMILES: COC1=CC2=C(C(=C1)CO[C@H]3CCCC[C@]3(OCCOCCO[C@@]4(CCCC[C@@H]4OC2)C5=CC=CC=C5)C6=CC=CC=C6)OC
InChI: InChI=1S/C38H48O7/c1-39-33-25-29-27-42-34-17-9-11-19-37(34,31-13-5-3-6-14-31)44-23-21-41-22-24-45-38(32-15-7-4-8-16-32)20-12-10-18-35(38)43-28-30(26-33)36(29)40-2/h3-8,13-16,25-26,34-35H,9-12,17-24,27-28H2,1-2H3/t34-,35-,37-,38-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=C(C=C(C=C3)OC)OC)C(=O)NC4=CC=CC=C4)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=CC=C6)C
InChI: InChI=1S/C45H52N2O6/c1-31-12-11-24-44(2)40(38-22-18-32(26-36(48)20-17-31)27-39(38)42(49)33-13-7-5-8-14-33)23-25-45(44,51)30-47(43(50)46-35-15-9-6-10-16-35)29-34-19-21-37(52-3)28-41(34)53-4/h5-10,12-16,18-19,21-22,27-28,36,40,48,51H,11,17,20,23-26,29-30H2,1-4H3,(H,46,50)/t36-,40-,44-,45+/m0/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C40H54N4O4/c1-26(2)36(42-37(46)31-20-19-28-15-9-10-16-29(28)22-31)39(48)41-33(21-27-13-7-6-8-14-27)35(45)25-44-24-32-18-12-11-17-30(32)23-34(44)38(47)43-40(3,4)5/h6-10,13-16,19-20,22,26,30,32-36,45H,11-12,17-18,21,23-25H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t30-,32+,33-,34-,35+,36-/m0/s1
SMILES: CC(=C)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1C3=CC=C(C=C3)OC
InChI: InChI=1S/C16H20N2O3S2/c1-11(2)8-22-16-17-14-9-23(19,20)10-15(14)18(16)12-4-6-13(21-3)7-5-12/h4-7,14-15H,1,8-10H2,2-3H3/t14-,15+/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)O3)O)O)O
InChI: InChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15+,16-,18+/m1/s1
SMILES: COC1=C(C(=C(C(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)O)Br)Br)O
InChI: InChI=1S/C27H15Br2Cl2F5N2O7/c1-45-10-4-8(13(28)14(29)21(10)39)12-6-2-3-7-11(23(41)38(44)22(7)40)9(6)5-26(30)24(42)37(25(43)27(12,26)31)20-18(35)16(33)15(32)17(34)19(20)36/h2,4,7,9,11-12,39,44H,3,5H2,1H3/t7-,9+,11-,12+,26+,27-/m0/s1
SMILES: CN([C@H]1C=CC2=C([C@@H]1O)C(=CC(=C2)OC)OC)C3=CC=CC=C3
InChI: InChI=1S/C19H21NO3/c1-20(14-7-5-4-6-8-14)16-10-9-13-11-15(22-2)12-17(23-3)18(13)19(16)21/h4-12,16,19,21H,1-3H3/t16-,19+/m0/s1
SMILES: C1CCN2CCC[C@@H]([C@H]2C1)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H22N2O4/c20-17(13-6-8-15(9-7-13)19(21)22)23-12-14-4-3-11-18-10-2-1-5-16(14)18/h6-9,14,16H,1-5,10-12H2/t14-,16-/m1/s1
SMILES: CCOC(=O)C1=C(SC=C1)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-]
InChI: InChI=1S/C15H19NO5S/c1-2-21-15(20)11-7-8-22-13(11)16-12(17)9-5-3-4-6-10(9)14(18)19/h7-10H,2-6H2,1H3,(H,16,17)(H,18,19)/p-1/t9-,10+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(O2)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C19H25N3O4S/c1-12-6-4-5-7-15(12)20-17(23)11-27-19-22-21-18(26-19)14-9-8-13(24-2)10-16(14)25-3/h8-10,12,15H,4-7,11H2,1-3H3,(H,20,23)/t12-,15+/m1/s1
SMILES: C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C/CC(=O)OCC3=CC=CC=C3)/C4=CSC(=N4)NC(=O)OCC5=CC=CC=C5)C(=O)OC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C43H36N4O8S2/c48-35(53-25-28-13-5-1-6-14-28)22-21-32(33-27-57-42(44-33)46-43(52)54-26-29-15-7-2-8-16-29)38(49)45-36-39(50)47-34(23-24-56-40(36)47)41(51)55-37(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-21,23,27,36-37,40H,22,24-26H2,(H,45,49)(H,44,46,52)/b32-21+/t36-,40-/m1/s1
SMILES: C[C@@H]1CC[C@@]23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)C4=CC=CN(C4=O)NC(=O)C5=CN=CC=C5)C
InChI: InChI=1S/C32H39N3O6/c1-6-30(4)17-24(31(5)19(2)11-13-32(20(3)26(30)37)14-12-23(36)25(31)32)41-29(40)22-10-8-16-35(28(22)39)34-27(38)21-9-7-15-33-18-21/h6-10,15-16,18-20,24-26,37H,1,11-14,17H2,2-5H3,(H,34,38)/t19-,20+,24-,25?,26+,30-,31+,32+/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)\C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)SCSC7=NC=CC=N7)C(=O)O
InChI: InChI=1S/C37H31N7O5S4/c1-49-43-28(31(45)41-29-32(46)44-30(34(47)48)27(21-50-33(29)44)52-22-53-35-38-18-11-19-39-35)26-20-51-36(40-26)42-37(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25/h2-20,29,33H,21-22H2,1H3,(H,40,42)(H,41,45)(H,47,48)/b43-28-/t29-,33-/m1/s1
SMILES: CCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC7=CC=C(C=C7)C8=CC=CC=C8)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C55H62N2O8/c1-4-33-62-55-51(57(54(60)61-5-2)37-42-22-16-21-40-19-10-11-23-45(40)42)36-49(56-63-6-3)47-34-41(20-12-14-31-58)46(24-13-15-32-59)52(53(47)55)48-35-44(29-30-50(48)65-55)64-43-27-25-39(26-28-43)38-17-8-7-9-18-38/h4,7-11,16-19,21-23,25-30,34-35,41,46,51-53,58-59H,1,5-6,12-15,20,24,31-33,36-37H2,2-3H3/t41-,46+,51-,52+,53+,55+/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)C(C[C@@]1([C@H](CC[C@@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)OCOC)OC(C)(C)C)C)OCOC
InChI: InChI=1S/C24H49O6Si.3C4H9.Sn/c1-22(2,3)30-21-13-12-20(28-18-26-9)19(16-29-31(10,11)23(4,5)6)24(21,7)14-15-27-17-25-8;3*1-3-4-2;/h15,19-21H,12-14,16-18H2,1-11H3;3*1,3-4H2,2H3;/t19-,20-,21-,24-;;;;/m0..../s1
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C
InChI: InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
SMILES: CC(=CCCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O)C
InChI: InChI=1S/C41H68O13/c1-21(2)8-7-9-24(45)22-12-15-39(5)23(22)10-11-28-40(39,6)16-13-27-38(3,4)29(14-17-41(27,28)20-44)53-37-35(33(49)31(47)26(19-43)52-37)54-36-34(50)32(48)30(46)25(18-42)51-36/h8,20,22-37,42-43,45-50H,7,9-19H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H](O2)N3C(=C(N=C3Br)Cl)Cl)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C29H27BrCl2N2O4/c30-29-33-26(31)27(32)34(29)28-25(37-18-22-14-8-3-9-15-22)24(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23-25,28H,16-19H2/t23-,24-,25+,28+/m1/s1
SMILES: CC[C@H]([C@@](C)(C1[C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)OC3[C@@H]([C@@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)O
InChI: InChI=1S/C38H72N2O12/c1-15-27(41)38(10,46)33-24(6)40(13)19-20(2)17-36(8,45)32(52-35-29(42)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)51-33)50-28-18-37(9,47-14)31(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26-,27-,28?,29-,30+,31+,32-,33?,35?,36-,37-,38+/m1/s1
SMILES: CCCC1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)[C@H]4OC[C@H]([C@@H](O4)CO)O)O
InChI: InChI=1S/C22H24O8/c1-3-4-16-18-11(5-10(2)29-16)6-12-14(24)7-13(20(26)19(12)21(18)27)22-28-9-15(25)17(8-23)30-22/h5-7,15-17,22-23,25,27H,3-4,8-9H2,1-2H3/t15-,16?,17+,22+/m1/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C
InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: C[C@]1(C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C(C=CC(=C4C2=O)OC)OC)O
InChI: InChI=1S/C18H16O8/c1-18(22)14-13(17-9(26-18)6-10(19)25-17)15(20)11-7(23-2)4-5-8(24-3)12(11)16(14)21/h4-5,9,17,22H,6H2,1-3H3/t9-,17+,18+/m1/s1
SMILES: C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3C/C(=C/C5=CC=CC=C5)/C4=O)C
InChI: InChI=1S/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16-/t20-,21+,22-,23+,25-,26-/m0/s1
SMILES: C[C-]=C1CC[C@@H]([C@H]1[CH2-])C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChI: InChI=1S/C9H14.2C5H5.Zr/c1-4-9-6-5-7(2)8(9)3;2*1-2-4-5-3-1;/h7-8H,3,5-6H2,1-2H3;2*1-5H;/q-2;;;+4/t7-,8+;;;/m0.../s1
SMILES: CSC1=CC=C(C=C1)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C19H21NO4S/c1-25-14-8-6-13(7-9-14)12-24-17(21)10-11-20-18(22)15-4-2-3-5-16(15)19(20)23/h2-3,6-9,15-16H,4-5,10-12H2,1H3/t15-,16-/m1/s1
SMILES: CC1=C(C2=C(C=C1)[C@]3([C@H]4[C@@H]([C@H]([NH2+]3)C(C)C)C(=O)N(C4=O)CC5=CC=CC=C5Cl)C(=O)N2)C
InChI: InChI=1S/C25H26ClN3O3/c1-12(2)20-18-19(23(31)29(22(18)30)11-15-7-5-6-8-17(15)26)25(28-20)16-10-9-13(3)14(4)21(16)27-24(25)32/h5-10,12,18-20,28H,11H2,1-4H3,(H,27,32)/p+1/t18-,19-,20+,25-/m0/s1
SMILES: COC1=CC=CC=C1CC(=O)N2C[C@@H]3[C@H](C2)OCCC3(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI: InChI=1S/C28H29NO3S2/c1-31-25-15-9-8-10-21(25)18-27(30)29-19-24-26(20-29)32-17-16-28(24,33-22-11-4-2-5-12-22)34-23-13-6-3-7-14-23/h2-15,24,26H,16-20H2,1H3/t24-,26+/m1/s1
SMILES: COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC(=C6)[N+](=O)[O-])[NH2+]C4=O.[Cl-]
InChI: InChI=1S/C25H24N4O5S.ClH/c1-34-20-4-2-3-16-17(20)7-5-14-12-27(13-19(14)16)9-10-28-24(30)23-22(26-25(28)31)18-11-15(29(32)33)6-8-21(18)35-23;/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,26,31);1H/t14-,19+;/m0./s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H](C[C@@H]([NH2+]3)CC(C)C)C(=O)NC4=CC=C(C=C4)OC
InChI: InChI=1S/C24H29N3O3/c1-14(2)11-17-13-20(22(28)25-16-6-8-18(30-4)9-7-16)24(27-17)19-12-15(3)5-10-21(19)26-23(24)29/h5-10,12,14,17,20,27H,11,13H2,1-4H3,(H,25,28)(H,26,29)/p+1/t17-,20+,24-/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)O)CCCCO)CCCCO)O)N5C(=CN=N5)CO
InChI: InChI=1S/C28H38N4O7/c1-38-30-23-14-25(32-18(16-35)15-29-31-32)28(37)27-21(23)12-17(6-2-4-10-33)20(7-3-5-11-34)26(27)22-13-19(36)8-9-24(22)39-28/h8-9,12-13,15,17,20,25-27,33-37H,2-7,10-11,14,16H2,1H3/t17-,20+,25-,26+,27+,28+/m0/s1
SMILES: COC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(O3)C4=CC=CC=C4)O)O)OC)[C@H]5[C@@H]6C(COC6=O)[C@H](C7=CC8=C(C=C57)OCO8)O
InChI: InChI=1S/C34H34O13/c1-39-22-8-16(25-17-10-20-21(44-14-43-20)11-18(17)27(35)19-12-41-32(38)26(19)25)9-23(40-2)30(22)46-34-29(37)28(36)31-24(45-34)13-42-33(47-31)15-6-4-3-5-7-15/h3-11,19,24-29,31,33-37H,12-14H2,1-2H3/t19?,24-,25-,26+,27+,28-,29-,31-,33?,34-/m1/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@H]([C@H]2CCC(=O)O2)O)CO)C
InChI: InChI=1S/C11H18O6/c1-11(2)16-7(5-12)10(17-11)9(14)6-3-4-8(13)15-6/h6-7,9-10,12,14H,3-5H2,1-2H3/t6-,7-,9+,10-/m1/s1
SMILES: COC(=O)[C@]1(C[C@@H]1SC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C31H27NO3S/c1-35-29(34)30(32-28(33)23-14-6-2-7-15-23)22-27(30)36-31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21,27H,22H2,1H3,(H,32,33)/t27-,30+/m0/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC=C(C=C1)[C@H]2O[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)CO)C)CSC4=NN=NN4C5=CC=C(C=C5)O
InChI: InChI=1S/C32H36N6O7S/c1-3-43-28(41)17-34-31(42)33-16-21-4-10-24(11-5-21)30-44-27(20(2)29(45-30)23-8-6-22(18-39)7-9-23)19-46-32-35-36-37-38(32)25-12-14-26(40)15-13-25/h4-15,20,27,29-30,39-40H,3,16-19H2,1-2H3,(H2,33,34,42)/t20-,27+,29+,30+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)C[N+]4=CC=CC(=C4)C5=CSC=N5.[I-]
InChI: InChI=1S/C21H17N7O5S3.HI/c22-21-24-13(8-36-21)14(26-33)17(29)25-15-18(30)28-16(20(31)32)11(6-35-19(15)28)5-27-3-1-2-10(4-27)12-7-34-9-23-12;/h1-4,7-9,15,19H,5-6H2,(H4-,22,24,25,29,31,32,33);1H/t15-,19-;/m1./s1
SMILES: C[C@@]12C(C[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCO[Si](C)(C)C(C)(C)C)C[Si](C)(C)C
InChI: InChI=1S/C24H48O5Si2/c1-22(2,3)31(9,10)26-15-14-18-12-11-13-19-16-20(17-30(6,7)8)23(4)27-21(25-5)24(18,19)29-28-23/h18-21H,11-17H2,1-10H3/t18-,19+,20?,21-,23+,24-/m0/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C=C(C=C4)O)Cl)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)CCC6=CC=C(C=C6)O
InChI: InChI=1S/C30H23BrClNO6/c31-22-13-24(36)27-21(28(22)37)12-20-17(25(27)18-6-5-16(35)11-23(18)32)7-8-19-26(20)30(39)33(29(19)38)10-9-14-1-3-15(34)4-2-14/h1-7,11,13,19-20,25-26,34-35H,8-10,12H2/t19-,20+,25+,26-/m0/s1
SMILES: C[C@H]([C@@H]1C[C@@H]2CC[C@H]1C2)NS(=O)(=O)C3=CC=C(S3)Cl
InChI: InChI=1S/C13H18ClNO2S2/c1-8(11-7-9-2-3-10(11)6-9)15-19(16,17)13-5-4-12(14)18-13/h4-5,8-11,15H,2-3,6-7H2,1H3/t8-,9-,10+,11+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18-,20-,21-,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(S2)[N+](=O)[O-]
InChI: InChI=1S/C15H20N2O5S/c1-9-5-3-4-6-11(9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h7-11H,3-6H2,1-2H3,(H,16,18)/t9-,10-,11+/m1/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3[C@H]4CCCN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C23H21N3O5/c1-13-9-10-15(26(30)31)12-17(13)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19-,20+/m1/s1
SMILES: C[C@@]1([C@@H](C(=O)N([C@H]1Br)C2CCCCC2)OCC3=CC=CC=C3)CBr
InChI: InChI=1S/C19H25Br2NO2/c1-19(13-20)16(24-12-14-8-4-2-5-9-14)17(23)22(18(19)21)15-10-6-3-7-11-15/h2,4-5,8-9,15-16,18H,3,6-7,10-13H2,1H3/t16-,18-,19+/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4C5C6=CC=CC=C6C([C@@]4(C3=O)C)C7=CC=CC=C57
InChI: InChI=1S/C33H26N2O3/c1-19-9-3-8-14-26(19)34-30(36)20-15-17-21(18-16-20)35-31(37)29-27-22-10-4-6-12-24(22)28(33(29,2)32(35)38)25-13-7-5-11-23(25)27/h3-18,27-29H,1-2H3,(H,34,36)/t27?,28?,29-,33+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C15H12N2O4/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)10-3-5-11(6-4-10)17(20)21/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+
SMILES: CC/C=C/C=C/CC[C@@]1(C[C@@H]([C@@H](CC[C@H]2C[C@H](C[C@](O2)(CC(=O)O1)O)OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC)O)OC)C)O)C
InChI: InChI=1S/C31H52O10/c1-7-8-9-10-11-12-15-30(4)18-24(32)20(2)13-14-22-16-23(17-31(35,40-22)19-25(33)41-30)39-29-28(37-6)26(34)27(36-5)21(3)38-29/h8-11,20-24,26-29,32,34-35H,7,12-19H2,1-6H3/b9-8+,11-10+/t20-,21+,22+,23-,24+,26-,27+,28-,29?,30-,31+/m1/s1
SMILES: COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC(=CC=C6)C(=O)NC7=NC8=CC=CC=C8N7)CC9=CC=C(C=C9)OC)O)O
InChI: InChI=1S/C51H48N8O7/c1-65-37-21-17-31(18-22-37)27-43-45(60)46(61)44(28-32-19-23-38(66-2)24-20-32)59(30-34-10-8-12-36(26-34)48(63)57-50-54-41-15-5-6-16-42(41)55-50)51(64)58(43)29-33-9-7-11-35(25-33)47(62)56-49-52-39-13-3-4-14-40(39)53-49/h3-26,43-46,60-61H,27-30H2,1-2H3,(H2,52,53,56,62)(H2,54,55,57,63)/t43-,44-,45+,46+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](CO[C@]3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)OC4[C@H]([C@@H](C[C@@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI: InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19+,20+,21+,22+,23-,24-,25-,27+,28+,29-,30+,31-,33?,34-,35-,36-,37-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC=C4OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C22H16N2O6/c25-20-18-13-5-6-14(11-13)19(18)21(26)23(20)16-3-1-2-4-17(16)30-22(27)12-7-9-15(10-8-12)24(28)29/h1-10,13-14,18-19H,11H2/t13-,14+,18-,19+
SMILES: C1=CC=C(C=C1)C2=NC(=NC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C14H16N4O5/c15-13-16-11(7-4-2-1-3-5-7)18(14(22)17-13)12-10(21)9(20)8(6-19)23-12/h1-5,8-10,12,19-21H,6H2,(H2,15,17,22)/t8-,9-,10-,12-/m1/s1
SMILES: C1CCC2(CC1)OC[C@H](O2)[C@@H]3[C@@]([C@@H]4[C@@H](O3)OC5(O4)CCCCC5)(C#N)O
InChI: InChI=1S/C19H27NO6/c20-12-19(21)14(13-11-22-17(24-13)7-3-1-4-8-17)23-16-15(19)25-18(26-16)9-5-2-6-10-18/h13-16,21H,1-11H2/t13-,14+,15-,16-,19+/m0/s1
SMILES: CCC1=C(N=C(S1)NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C3=CC=CC=C3
InChI: InChI=1S/C19H22N2O3S/c1-2-15-16(12-8-4-3-5-9-12)20-19(25-15)21-17(22)13-10-6-7-11-14(13)18(23)24/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,23,24)(H,20,21,22)/t13-,14+/m0/s1
SMILES: C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O)O
InChI: InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
SMILES: COC1=CC=CC2=C1OC(=C2)C(=O)N([C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)CO)OC)C(=O)NCCO)C5CCCCCC5
InChI: InChI=1S/C34H41IN2O9/c1-43-26-11-7-8-21-17-29(46-31(21)26)34(42)37(23-9-5-3-4-6-10-23)25-16-22(33(41)36-12-13-38)18-27(30(25)40)45-32-24(35)14-20(19-39)15-28(32)44-2/h7-8,11,14-15,17-18,23,25,27,30,38-40H,3-6,9-10,12-13,16,19H2,1-2H3,(H,36,41)/t25-,27+,30+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2/t14-,15+,18+/m0/s1
SMILES: C[C@H]([C@H]1[C@@H]2[C@H](C(=O)N(C2=O)C3CCCC3)[C@]4([NH2+]1)C5=CC=CC=C5NC4=O)O
InChI: InChI=1S/C20H23N3O4/c1-10(24)16-14-15(18(26)23(17(14)25)11-6-2-3-7-11)20(22-16)12-8-4-5-9-13(12)21-19(20)27/h4-5,8-11,14-16,22,24H,2-3,6-7H2,1H3,(H,21,27)/p+1/t10-,14+,15-,16+,20-/m1/s1
SMILES: CC(=O)N[C@]12CC(=C)[C@H]([C@H]([C@H]1OCC3=CC=CC=C3)O[C@@H]([C@H]2OCC4=CC=CC=C4)OCC5=CC=C(C=C5)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C39H51NO7Si/c1-27-23-39(40-28(2)41)35(43-24-29-15-11-9-12-16-29)34(33(27)47-48(7,8)38(3,4)5)46-37(36(39)44-25-30-17-13-10-14-18-30)45-26-31-19-21-32(42-6)22-20-31/h9-22,33-37H,1,23-26H2,2-8H3,(H,40,41)/t33-,34-,35-,36-,37+,39-/m1/s1
SMILES: CC[C@H]1[C@@H](C[C@@H](CC[C@@H](O1)CCCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)S(=O)(=O)C4=CC=C(C=C4)C)O
InChI: InChI=1S/C35H48O5SSi/c1-6-34-33(36)26-30(41(37,38)29-22-19-27(2)20-23-29)24-21-28(40-34)14-13-25-39-42(35(3,4)5,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-12,15-20,22-23,28,30,33-34,36H,6,13-14,21,24-26H2,1-5H3/t28-,30+,33+,34-/m0/s1
SMILES: COC1=C(C=CC(=C1)SC)C(=O)N[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)OC
InChI: InChI=1S/C22H28N2O9S/c1-32-17-10-12(34-3)4-5-13(17)21(30)24-15-8-11(9-16(25)19(15)28)20(29)23-14(22(31)33-2)6-7-18(26)27/h4-5,8,10,14-16,19,25,28H,6-7,9H2,1-3H3,(H,23,29)(H,24,30)(H,26,27)/t14-,15+,16+,19+/m0/s1
SMILES: CC(C)(C)OC(=O)NC1([C@@H]([C@H]1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C22H25NO4/c1-21(2,3)27-20(25)23-22(19(24)26-4)17(15-11-7-5-8-12-15)18(22)16-13-9-6-10-14-16/h5-14,17-18H,1-4H3,(H,23,25)/t17-,18-/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C37H40N2O6/c1-37(2)44-33(31(23-27-15-7-3-8-16-27)38-35(40)42-25-29-19-11-5-12-20-29)34(45-37)32(24-28-17-9-4-10-18-28)39-36(41)43-26-30-21-13-6-14-22-30/h3-22,31-34H,23-26H2,1-2H3,(H,38,40)(H,39,41)/t31-,32-,33-,34-/m1/s1
SMILES: C=CCN1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1S/C19H24ClN3O2/c1-2-10-23-16-9-4-3-8-15(16)22-19(25)17(23)12-18(24)21-14-7-5-6-13(20)11-14/h2,5-7,11,15-17H,1,3-4,8-10,12H2,(H,21,24)(H,22,25)/t15-,16+,17-/m0/s1
SMILES: C[C@@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC(=O)[C@H]1C3)([C@H](CCC4(C)C)O)C
InChI: InChI=1S/C20H32O2/c1-12-10-20-8-5-15-18(2,3)7-6-17(22)19(15,4)16(20)9-14(21)13(12)11-20/h12-13,15-17,22H,5-11H2,1-4H3/t12-,13+,15-,16+,17+,19-,20-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2(CCC(=C)C[Si](C)(C)C)O)C=C4)OC
InChI: InChI=1S/C27H39NO4Si/c1-18(17-33(4,5)6)11-13-27(30)25-21-9-8-20(16-21)24(25)26(29)28(27)14-12-19-7-10-22(31-2)23(15-19)32-3/h7-10,15,20-21,24-25,30H,1,11-14,16-17H2,2-6H3/t20-,21+,24-,25+,27?/m0/s1
SMILES: C[C@]1([C@@H]([C@@H](C(=O)O1)C(=O)OC)C(C2=CC=CC=C2)OC)OC
InChI: InChI=1S/C16H20O6/c1-16(21-4)12(11(14(17)20-3)15(18)22-16)13(19-2)10-8-6-5-7-9-10/h5-9,11-13H,1-4H3/t11-,12+,13?,16+/m1/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)C(=CC(=O)[C@]6([C@H]5C7=CC=C(C8=CC=CC=C78)O)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C48H40N2O6/c51-41-22-21-35(33-13-7-8-14-34(33)41)44-36-19-20-37-43(47(55)50(46(37)54)32-17-15-31(16-18-32)49-23-25-56-26-24-49)39(36)27-40-45(53)38(29-9-3-1-4-10-29)28-42(52)48(40,44)30-11-5-2-6-12-30/h1-19,21-22,28,37,39-40,43-44,51H,20,23-27H2/t37-,39+,40-,43-,44-,48-/m0/s1
SMILES: CC(C)[C@@H]\1[C@H](N[C@H](C/C1=N\O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H28N2O3/c1-14(2)21-20(24-25)13-19(15-5-9-17(26-3)10-6-15)23-22(21)16-7-11-18(27-4)12-8-16/h5-12,14,19,21-23,25H,13H2,1-4H3/b24-20+/t19-,21+,22-/m1/s1
SMILES: CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]2CC(=O)[C@H]3CCN(CC4=CC5=C(C=C34)OCO5)C(=O)[C@H]2O)CO
InChI: InChI=1S/C25H33NO11/c1-31-21-19(10-27)37-25(23(33-3)22(21)32-2)36-18-8-15(28)13-4-5-26(24(30)20(18)29)9-12-6-16-17(7-14(12)13)35-11-34-16/h6-7,13,18-23,25,27,29H,4-5,8-11H2,1-3H3/t13-,18+,19+,20-,21+,22-,23+,25+/m0/s1
SMILES: C[C@@]12CC[C@@](C1(C)C)([C@@H](C2=O)Br)C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C17H20BrNO2/c1-15(2)16(3)9-10-17(15,12(18)13(16)20)14(21)19-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,19,21)/t12-,16+,17-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3C[C@@]3(CO)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H32O4SSi/c1-26(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-20-22-19-27(22,21-28)32(29,30)23-13-7-4-8-14-23/h4-18,22,28H,19-21H2,1-3H3/t22-,27-/m0/s1
SMILES: CCOC(=O)C1=C(N2[C@H](CC1)[C@@](C2=O)(NC(=O)CC3=CC=CS3)OC)C(=O)O
InChI: InChI=1S/C18H20N2O7S/c1-3-27-16(24)11-6-7-12-18(26-2,17(25)20(12)14(11)15(22)23)19-13(21)9-10-5-4-8-28-10/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)/t12-,18-/m1/s1