EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@@H]([C@@H](C2=C1C=C(C=C2)C(=O)O)NC(=O)C3=CC(=NC4=C(C=NN34)F)C(=O)NCC5=CC(=CC=C5)OC(F)(F)F)O
InChI: InChI=1S/C26H19F4N5O6/c27-17-11-32-35-19(24(38)34-21-16-5-4-13(25(39)40)7-14(16)8-20(21)36)9-18(33-22(17)35)23(37)31-10-12-2-1-3-15(6-12)41-26(28,29)30/h1-7,9,11,20-21,36H,8,10H2,(H,31,37)(H,34,38)(H,39,40)/t20-,21+/m0/s1
SMILES: CN1CCC(O1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)OCC8=CC=C(C=C8)OC
InChI: InChI=1S/C46H44N6O7S2/c1-51-26-25-36(59-51)24-21-31-28-60-43-39(42(54)52(43)40(31)44(55)58-27-30-19-22-35(56-2)23-20-30)48-41(53)38(50-57-3)37-29-61-45(47-37)49-46(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-24,29,36,39,43H,25-28H2,1-3H3,(H,47,49)(H,48,53)/b24-21+,50-38-/t36?,39-,43-/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)N3CCN(CC3)C/C=C/C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C21H26N2O4/c24-20(18-16-8-9-17(27-16)19(18)21(25)26)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-7,16-19H,8-14H2,(H,25,26)/b7-4+/t16-,17+,18+,19+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=C(C=C3)F)O[C@@H]1OCC=C)O
InChI: InChI=1S/C18H22FNO6/c1-3-8-23-18-14(20-10(2)21)15(22)16-13(25-18)9-24-17(26-16)11-4-6-12(19)7-5-11/h3-7,13-18,22H,1,8-9H2,2H3,(H,20,21)/t13-,14-,15-,16-,17-,18+/m1/s1
SMILES: C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](C[C@H]2[C@@H]1[C@H]3[C@](O3)(C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C47H80O4Si3/c1-33(2)41(32-49-53(16,17)45(7,8)9)40-30-47(13)43(50-47)42-38(34(3)31-48-52(14,15)44(4,5)6)28-35(29-39(40)42)51-54(46(10,11)12,36-24-20-18-21-25-36)37-26-22-19-23-27-37/h18-27,33-35,38-43H,28-32H2,1-17H3/t34-,35-,38+,39-,40-,41-,42-,43+,47-/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC[C@H]2S(=O)(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C24H38O3S/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)28(26,27)19-11-6-5-7-12-19/h5-7,11-12,18,20-22,25H,8-10,13-17H2,1-4H3/t18-,20-,21+,22-,24-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4(C(=CC=C4OC(=O)C)[C@@H]3CC=C2C1)C)C
InChI: InChI=1S/C23H30O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,7-8,17-18,20H,6,9-13H2,1-4H3/t17-,18-,20-,22-,23-/m0/s1
SMILES: COC(=O)[C@H]1[C@H]2[C@@H](C3=C([C@H]1C(=O)OC)C4=CC=CC=C4N3)NC5=CC=CC=C25
InChI: InChI=1S/C22H20N2O4/c1-27-21(25)17-15-11-7-3-5-9-13(11)23-19(15)20-16(18(17)22(26)28-2)12-8-4-6-10-14(12)24-20/h3-10,15,17-19,23-24H,1-2H3/t15-,17-,18+,19-/m0/s1
SMILES: CC(=O)O[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@@]4([C@@H]3CCC4=O)C
InChI: InChI=1S/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h11,15-17H,3-10H2,1-2H3/t15-,16-,17+,19-,20+/m1/s1
SMILES: C[C@@H]1C[C@H]2C(=C([C@]2(O1)O[Si](C)(C)C)C(=O)OC)C(=O)OC
InChI: InChI=1S/C14H22O6Si/c1-8-7-9-10(12(15)17-2)11(13(16)18-3)14(9,19-8)20-21(4,5)6/h8-9H,7H2,1-6H3/t8-,9+,14-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](CN([C@H]1[C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)C(=O)OC)OCC5=CC=CC=C5
InChI: InChI=1S/C40H44N2O8/c1-29(43)41-36-34(48-25-31-17-9-4-10-18-31)23-42(39(44)40(45)46-2)37(36)38(50-27-33-21-13-6-14-22-33)35(49-26-32-19-11-5-12-20-32)28-47-24-30-15-7-3-8-16-30/h3-22,34-38H,23-28H2,1-2H3,(H,41,43)/t34-,35+,36+,37+,38+/m0/s1
SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H20N2O7/c1-28-19(26)11-7-8-14(20(27)29-2)15(9-11)21-16(23)10-22-17(24)12-5-3-4-6-13(12)18(22)25/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,21,23)/t12-,13-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)N
InChI: InChI=1S/C20H26N2O3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10,21H2/t13?,15-,18+,19+,20-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C=C[C@H](O1)C2=CC(=CC=C2)Cl)OC(=O)C
InChI: InChI=1S/C16H17ClO5/c1-10(18)20-9-16-15(21-11(2)19)7-6-14(22-16)12-4-3-5-13(17)8-12/h3-8,14-16H,9H2,1-2H3/t14-,15-,16+/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN6CC[C@H](C6)O
InChI: InChI=1S/C39H45N3O7S/c1-26-11-17-34(18-12-26)50(46,47)41-35(21-28-7-4-3-5-8-28)38(45)40-32-10-6-9-31(22-32)39-48-36(24-42-20-19-33(44)23-42)27(2)37(49-39)30-15-13-29(25-43)14-16-30/h3-18,22,27,33,35-37,39,41,43-44H,19-21,23-25H2,1-2H3,(H,40,45)/t27-,33+,35+,36+,37+,39?/m0/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)I)C)C(C)C
InChI: InChI=1S/C31H51IO3/c1-8-22(19(2)3)10-9-20(4)25-11-12-26-24-17-28(34)31(32)18-23(35-21(5)33)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,22-27H,8-18H2,1-7H3/t20-,22-,23+,24+,25-,26+,27+,29-,30-,31+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC(=C(C=C3)F)F.Cl
InChI: InChI=1S/C15H17F2NO2.ClH/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8;/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3;1H/t9-,10+,13+,14-;/m0./s1
SMILES: C[C@@H]1[C@@H](C=C([C@H]2[C@@H]1O2)O[Si](C)(C)C)CC[C@@H]3C[C@@H](OC(O3)(C)C)CCO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C36H54O5Si2/c1-26-27(24-32(34-33(26)38-34)41-42(7,8)9)20-21-28-25-29(40-36(5,6)39-28)22-23-37-43(35(2,3)4,30-16-12-10-13-17-30)31-18-14-11-15-19-31/h10-19,24,26-29,33-34H,20-23,25H2,1-9H3/t26-,27-,28-,29+,33-,34+/m1/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NC5=C(C=C(C=C5)OC)OC)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C54H61FN4O12/c1-5-29-68-54-49(58(34-36-13-18-38(55)19-14-36)50(62)26-17-35-15-20-39(21-16-35)59(64)65)33-46(57-69-6-2)43-30-37(11-7-9-27-60)42(12-8-10-28-61)51(52(43)54)44-31-41(23-25-47(44)71-54)70-53(63)56-45-24-22-40(66-3)32-48(45)67-4/h5,13-26,30-32,37,42,49,51-52,60-61H,1,6-12,27-29,33-34H2,2-4H3,(H,56,63)/t37-,42+,49-,51+,52+,54+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-]
InChI: InChI=1S/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
SMILES: C1CC2=CC=CC=C2[C@@]34[C@@H]1CC5=C(N3C6=CC(=O)C=CC6=N4)C7=CC=CC=C7CC5
InChI: InChI=1S/C27H22N2O/c30-21-13-14-24-25(16-21)29-26-19(10-9-17-5-1-3-7-22(17)26)15-20-12-11-18-6-2-4-8-23(18)27(20,29)28-24/h1-8,13-14,16,20H,9-12,15H2/t20-,27+/m0/s1
SMILES: CN1CC[C@]23[C@@H]4C5=C(C[C@]2([C@H]1CC6=C3C(=C(C=C6)OC)O4)O)C=CC=N5
InChI: InChI=1S/C21H22N2O3/c1-23-9-7-20-16-12-5-6-14(25-2)18(16)26-19(20)17-13(4-3-8-22-17)11-21(20,24)15(23)10-12/h3-6,8,15,19,24H,7,9-11H2,1-2H3/t15-,19+,20+,21-/m1/s1
SMILES: C[C@@H]1[C@H]2C[C@@H]([C@@H]([C@H]2COC1=O)COCC3=CC=CC=C3)O
InChI: InChI=1S/C17H22O4/c1-11-13-7-16(18)15(14(13)10-21-17(11)19)9-20-8-12-5-3-2-4-6-12/h2-6,11,13-16,18H,7-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1
SMILES: C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)C=O)(C)C(=O)OC
InChI: InChI=1S/C19H24O3/c1-18-9-4-10-19(2,17(21)22-3)16(18)8-7-14-6-5-13(12-20)11-15(14)18/h5-6,11-12,16H,4,7-10H2,1-3H3/t16-,18-,19+/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC(=CC=C6)[N+](=O)[O-])O.Cl
InChI: InChI=1S/C34H34N2O12.ClH/c1-15-29(38)21(35-14-17-6-4-7-18(10-17)36(44)45)11-24(47-15)48-23-13-34(43,16(2)37)12-20-26(23)33(42)28-27(31(20)40)30(39)19-8-5-9-22(46-3)25(19)32(28)41;/h4-10,15,21,23-24,29,35,38,40,42-43H,11-14H2,1-3H3;1H/t15-,21-,23-,24-,29+,34-;/m0./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)SC2=NN=C(O2)C3=CC(=C(C=C3)C)C
InChI: InChI=1S/C20H27N3O2S/c1-12-9-10-16(11-14(12)3)19-22-23-20(25-19)26-15(4)18(24)21-17-8-6-5-7-13(17)2/h9-11,13,15,17H,5-8H2,1-4H3,(H,21,24)/t13-,15-,17+/m0/s1
SMILES: C[C@H](CC(C1CC1)S(=N)(=O)C2=CC=CC=C2)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H](C[C@@H](C5=C)O)O)C
InChI: InChI=1S/C32H45NO3S/c1-21(18-31(24-12-13-24)37(33,36)27-9-5-4-6-10-27)28-15-16-29-23(8-7-17-32(28,29)3)11-14-25-19-26(34)20-30(35)22(25)2/h4-6,9-11,14,21,24,26,28-31,33-35H,2,7-8,12-13,15-20H2,1,3H3/b23-11+,25-14-/t21-,26-,28-,29+,30+,31?,32-,37?/m1/s1
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C4=C(C=CC=C4O)C(=C3C=C2C1)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI: InChI=1S/C28H35NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)NCC4=CC(=C(C=C4)O)OC)O)NC(=O)C
InChI: InChI=1S/C26H30N2O9/c1-13-8-22(32)36-19-10-16(5-6-17(13)19)35-26-24(28-14(2)30)25(33)23(21(12-29)37-26)27-11-15-4-7-18(31)20(9-15)34-3/h4-10,21,23-27,29,31,33H,11-12H2,1-3H3,(H,28,30)/t21-,23-,24-,25+,26-/m1/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H](P1C2=CC=CC3=C2C4=C(C3(OC)OC)C=CC=C4P5[C@H]([C@H]([C@@H]([C@@H]5C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C)C)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C55H60O6P2/c1-37-51(58-33-41-21-11-7-12-22-41)52(59-34-42-23-13-8-14-24-42)38(2)62(37)47-31-19-29-45-49(47)50-46(55(45,56-5)57-6)30-20-32-48(50)63-39(3)53(60-35-43-25-15-9-16-26-43)54(40(63)4)61-36-44-27-17-10-18-28-44/h7-32,37-40,51-54H,33-36H2,1-6H3/t37-,38-,39-,40-,51+,52+,53+,54+/m0/s1
SMILES: CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)OC)N=[N+]=[N-]
InChI: InChI=1S/C23H30N7O8P/c1-13-11-30(23(33)26-21(13)31)20-9-17(27-29-24)19(38-20)12-37-39(34,36-3)28-18(22(32)35-2)8-14-10-25-16-7-5-4-6-15(14)16/h4-7,10,13,17-20,25H,8-9,11-12H2,1-3H3,(H,28,34)(H,26,31,33)/t13?,17-,18-,19+,20+,39?/m0/s1
SMILES: C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC(=CC=C3)N4C(=O)[C@@H]5CC=CC[C@H]5C4=O
InChI: InChI=1S/C22H21N3O3S/c26-19(24-22-23-17-10-3-4-11-18(17)29-22)13-6-5-7-14(12-13)25-20(27)15-8-1-2-9-16(15)21(25)28/h1-2,5-7,12,15-16H,3-4,8-11H2,(H,23,24,26)/t15-,16-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])C3=CC=C(C=C3)CSCC4=CC=CC=[N+]4C)O
InChI: InChI=1S/C23H24N2O4S/c1-14(26)20-19-11-18(21(23(28)29)25(19)22(20)27)16-8-6-15(7-9-16)12-30-13-17-5-3-4-10-24(17)2/h3-10,14,19-20,26H,11-13H2,1-2H3/t14-,19-,20-/m1/s1
SMILES: C1COCCN1P(OCCC#N)O[C@H]2C[C@@H]([C@@H]3[C@H]2O[C@@H](O3)C4=CC=CC=C4)COP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
InChI: InChI=1S/C32H36N2O9P2/c33-17-10-20-37-44(34-18-21-36-22-19-34)41-29-23-26(30-31(29)40-32(39-30)25-11-4-1-5-12-25)24-38-45(35,42-27-13-6-2-7-14-27)43-28-15-8-3-9-16-28/h1-9,11-16,26,29-32H,10,18-24H2/t26-,29+,30-,31+,32-,44?/m1/s1
SMILES: CC(=O)OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=C(C(=O)NC2=O)C3=COC=C3
InChI: InChI=1S/C16H18N2O7/c1-8(19)25-7-10-4-12(14(21)13(10)20)18-5-11(9-2-3-24-6-9)15(22)17-16(18)23/h2-3,5-6,10,12-14,20-21H,4,7H2,1H3,(H,17,22,23)/t10-,12-,13-,14+/m1/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)Cl)O
InChI: InChI=1S/C31H45ClN7O18P3S/c1-30(2,24(42)27(43)35-10-9-20(40)34-11-12-61-29(44)31(3,4)55-18-7-5-17(32)6-8-18)14-53-60(50,51)57-59(48,49)52-13-19-23(56-58(45,46)47)22(41)28(54-19)39-16-38-21-25(33)36-15-37-26(21)39/h5-8,15-16,19,22-24,28,41-42H,9-14H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t19-,22-,23-,24+,28-/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)NC[C@@H]3CCCO3)C(=O)O
InChI: InChI=1S/C20H26N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h7-10,15-17H,1-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16+,17+/m0/s1
SMILES: COC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)CO
InChI: InChI=1S/C26H21NO4/c1-31-20-13-7-6-12-19(20)27-24(29)22-21-15-8-2-4-10-17(15)26(14-28,23(22)25(27)30)18-11-5-3-9-16(18)21/h2-13,21-23,28H,14H2,1H3/t21?,22-,23+,26?/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC#N)SC1)C(=O)O
InChI: InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CCC(C(=C)N2C1=O)OC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H33NO4Si/c1-15-19(27-22(26)17-11-9-8-10-12-17)14-13-18-20(21(25)24(15)18)16(2)28-29(6,7)23(3,4)5/h8-12,16,18-20H,1,13-14H2,2-7H3/t16-,18-,19?,20-/m1/s1
SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@H]2CC3(O[C@@H]2C4=CC=CC=C4)SCCCS3
InChI: InChI=1S/C20H25NO4S2/c1-13(2)16-12-24-19(23)21(16)18(22)15-11-20(26-9-6-10-27-20)25-17(15)14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3/t15-,16+,17+/m0/s1
SMILES: CC1C(OC(=O)O1)COC(=O)N2CCC(C2)N3CC/C(=C\C4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\O)/C6=C(SC(=C6)N)Cl)SC4)C(=O)O)/C3=O
InChI: InChI=1S/C28H29ClN6O11S2/c1-11-16(46-28(42)45-11)9-44-27(41)33-4-3-14(8-33)34-5-2-12(23(34)37)6-13-10-47-25-19(24(38)35(25)20(13)26(39)40)31-22(36)18(32-43)15-7-17(30)48-21(15)29/h6-7,11,14,16,19,25,43H,2-5,8-10,30H2,1H3,(H,31,36)(H,39,40)/b12-6+,32-18-/t11?,14?,16?,19-,25-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@]4([C@@H]3CCC(=O)C4)O
InChI: InChI=1S/C20H28O3/c1-3-20(23)11-8-16-14-7-10-19(22)12-13(21)4-5-17(19)15(14)6-9-18(16,20)2/h1,14-17,22-23H,4-12H2,2H3/t14-,15+,16+,17-,18+,19+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(O5)C6=C(C=CC(=C6)Cl)Cl
InChI: InChI=1S/C28H20Cl2N2O4/c1-16-7-10-18(11-8-16)31-27(33)24-25(32(36-26(24)28(31)34)19-5-3-2-4-6-19)23-14-13-22(35-23)20-15-17(29)9-12-21(20)30/h2-15,24-26H,1H3/t24-,25-,26+/m1/s1
SMILES: COCCN1C(=O)[C@@H]2[C@H]([NH2+][C@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CCC(=O)N
InChI: InChI=1S/C19H22N4O5/c1-28-9-8-23-16(25)14-12(6-7-13(20)24)22-19(15(14)17(23)26)10-4-2-3-5-11(10)21-18(19)27/h2-5,12,14-15,22H,6-9H2,1H3,(H2,20,24)(H,21,27)/p+1/t12-,14-,15+,19+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H](C(S2)(C3=CC(=C(C=C3)Cl)C=O)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C41H39ClO6S/c42-36-22-21-35(23-34(36)24-43)41(44)40(48-28-33-19-11-4-12-20-33)39(47-27-32-17-9-3-10-18-32)38(46-26-31-15-7-2-8-16-31)37(49-41)29-45-25-30-13-5-1-6-14-30/h1-24,37-40,44H,25-29H2/t37-,38-,39+,40-,41?/m1/s1
SMILES: CO[C@H]1[C@H]2[C@@]3(O2)CCC[C@@H]([C@H]3C4=C1C(=O)C5=C(C4=O)C=CC=C5O)O
InChI: InChI=1S/C19H18O6/c1-24-17-13-12(14-10(21)6-3-7-19(14)18(17)25-19)15(22)8-4-2-5-9(20)11(8)16(13)23/h2,4-5,10,14,17-18,20-21H,3,6-7H2,1H3/t10-,14-,17+,18-,19+/m0/s1
SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/CO
InChI: InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)COCC2=CC=CC=C2)C[C@H](C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C26H42O6Si/c1-25(2,3)33(7,8)32-21(15-12-16-24(27)28-6)17-22-23(31-26(4,5)30-22)19-29-18-20-13-10-9-11-14-20/h9-14,16,21-23H,15,17-19H2,1-8H3/b16-12-/t21-,22-,23-/m0/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)OC/C=C/CC3=CC4=CC=CC=C4N=C3)N(C)C)O)CC=O)C)\C)C#N
InChI: InChI=1S/C44H59N3O9/c1-8-38-34(25-45)21-27(2)16-17-36(49)28(3)22-33(18-19-48)42(29(4)37(50)24-39(51)55-38)56-44-41(52)40(47(6)7)43(30(5)54-44)53-20-12-11-13-31-23-32-14-9-10-15-35(32)46-26-31/h9-12,14-17,19,21,23,26,28-30,33-34,37-38,40-44,50,52H,8,13,18,20,22,24H2,1-7H3/b12-11+,17-16+,27-21+/t28-,29+,30-,33+,34-,37-,38-,40-,41-,42-,43-,44+/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI: InChI=1S/C18H19ClF3N3O3/c1-10-4-2-3-7-17(10)15(27)25(16(28)24-17)9-14(26)23-11-5-6-13(19)12(8-11)18(20,21)22/h5-6,8,10H,2-4,7,9H2,1H3,(H,23,26)(H,24,28)/t10-,17-/m1/s1
SMILES: C1CC[C@H]2[C@H](CC3=C(N2CC1)C=CC(=C3)[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C15H18N2O4/c18-15(19)12-9-10-8-11(17(20)21)5-6-13(10)16-7-3-1-2-4-14(12)16/h5-6,8,12,14H,1-4,7,9H2,(H,18,19)/t12-,14-/m0/s1
SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C19H25N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h7-10,14-16,21H,2-6,11H2,1H3,(H,20,23)(H,22,24)/p+1/t14-,15+,16+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+]2CCN(CC2)C3=CC=CC=C3O
InChI: InChI=1S/C20H31N3O2/c1-15-7-3-4-8-17(15)21-20(25)16(2)22-11-13-23(14-12-22)18-9-5-6-10-19(18)24/h5-6,9-10,15-17,24H,3-4,7-8,11-14H2,1-2H3,(H,21,25)/p+1/t15-,16+,17+/m0/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CN=CC=C4
InChI: InChI=1S/C18H21N5OS/c1-4-25-17-21-16-20-12-8-18(2,3)9-13(24)14(12)15(23(16)22-17)11-6-5-7-19-10-11/h5-8,10,14-15H,4,9H2,1-3H3,(H,20,21,22)/t14-,15-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)C=CC7CCC8C(C7)O8)OC9(O5)CC1=CC=CC=C1C9
InChI: InChI=1S/C52H61N3O11/c1-50(2,3)63-42(57)22-20-37(30-56)53-47(58)38(24-31-11-6-5-7-12-31)54(4)49(60)52-28-41-43-44(65-51(64-43)26-35-15-8-9-16-36(35)27-51)46(52)66-55(45(52)48(59)62-41)29-34-14-10-13-32(23-34)17-18-33-19-21-39-40(25-33)61-39/h5-18,23,33,37-41,43-46,56H,19-22,24-30H2,1-4H3,(H,53,58)/t33?,37-,38+,39?,40?,41+,43-,44-,45-,46+,52-/m0/s1
SMILES: CCCCOC1=CC=CC(=C1)[C@@H]2[C@@H]3C(=NC4=CC=CC=C4N2C(=O)CCC(=O)[O-])CC(CC3=O)(C)C
InChI: InChI=1S/C29H34N2O5/c1-4-5-15-36-20-10-8-9-19(16-20)28-27-22(17-29(2,3)18-24(27)32)30-21-11-6-7-12-23(21)31(28)25(33)13-14-26(34)35/h6-12,16,27-28H,4-5,13-15,17-18H2,1-3H3,(H,34,35)/p-1/t27-,28-/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5-,6-,8+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=S)NNC(=O)/C=C/C2=C(C=CS2)C
InChI: InChI=1S/C17H25N3OS2/c1-11-5-4-6-14(13(11)3)18-17(22)20-19-16(21)8-7-15-12(2)9-10-23-15/h7-11,13-14H,4-6H2,1-3H3,(H,19,21)(H2,18,20,22)/b8-7+/t11-,13+,14-/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(CCC(=O)C4=C)C)C
InChI: InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-19,21-25H,4,7-17H2,1-3,5-6H3/t19-,21+,22-,23+,24+,25+,27-,28+/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(C=C4)CC(=O)NO)C(=O)[O-]
InChI: InChI=1S/C21H21N7O7S2/c1-35-26-14(12-9-37-21(22)23-12)17(30)24-15-18(31)28-16(20(32)33)11(8-36-19(15)28)7-27-4-2-10(3-5-27)6-13(29)25-34/h2-5,9,15,19H,6-8H2,1H3,(H5-,22,23,24,25,26,29,30,32,33,34)/t15-,19-/m1/s1
SMILES: CCCCCCN(CCCCCC)S[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O
InChI: InChI=1S/C18H37NO5S/c1-3-5-7-9-11-19(12-10-8-6-4-2)25-18-16(23)15(22)17(24-18)14(21)13-20/h14-18,20-23H,3-13H2,1-2H3/t14-,15-,16-,17+,18+/m1/s1
SMILES: CC1=C2C=C(C=C1C3=CC4=C5C=C(C=C6[C@@]5([C@]7(C(=CC(=CC7=C4C=C3C8=CC(=CC(=C8C)C9=CC=CC=C92)C(C)(C)C)C(C)(C)C)C=C6)C)C)C(C)(C)C)C(C)(C)C
InChI: InChI=1S/C58H64/c1-33-43-25-39(55(9,10)11)27-45(33)47-31-49-50(32-48(47)46-28-40(56(12,13)14)26-44(34(46)2)42-20-18-17-19-41(42)43)52-30-38(54(6,7)8)24-36-22-21-35-23-37(53(3,4)5)29-51(49)57(35,15)58(36,52)16/h17-32H,1-16H3/t57-,58-/m0/s1
SMILES: C=CCOC(=O)C1=C(CC[C@H]2N1C(=O)[C@H]2N)C3=CSC(=N3)C(C4=CC=CC=C4)C5=CN=CC=C5
InChI: InChI=1S/C26H24N4O3S/c1-2-13-33-26(32)23-18(10-11-20-22(27)25(31)30(20)23)19-15-34-24(29-19)21(16-7-4-3-5-8-16)17-9-6-12-28-14-17/h2-9,12,14-15,20-22H,1,10-11,13,27H2/t20-,21?,22+/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)[C@@H]2[C@H](C(=C(N[C@@]2(C)O)SC)C#N)C3=CC=CC=C3I
InChI: InChI=1S/C22H22IN3O2S/c1-13-8-4-7-11-17(13)25-20(27)19-18(14-9-5-6-10-16(14)23)15(12-24)21(29-3)26-22(19,2)28/h4-11,18-19,26,28H,1-3H3,(H,25,27)/t18-,19-,22-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)O)C)CO)O)O)O)O)O
InChI: InChI=1S/C27H30O14/c1-8-3-11-17(21(34)16-12(19(11)32)5-10(29)6-13(16)30)14(4-8)39-27-25(23(36)20(33)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,20,22-31,33,35-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)S(=O)(=O)O
InChI: InChI=1S/C21H24O8S/c1-25-21-19(30(22,23)24)18(26-12-14-8-4-2-5-9-14)17-16(28-21)13-27-20(29-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3,(H,22,23,24)/t16-,17-,18+,19+,20-,21+/m1/s1
SMILES: CCOP(=O)(CC(=O)O[C@@H](C)CCC/C=C/[C@@H]1C[C@H](C[C@H]1[C@H](C=O)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)OCC
InChI: InChI=1S/C45H73O8PSi2/c1-13-49-54(48,50-14-2)33-44(47)51-37(9)24-18-15-19-25-38-30-39(52-55(34(3)4,35(5)6)36(7)8)31-42(38)43(32-46)53-56(45(10,11)12,40-26-20-16-21-27-40)41-28-22-17-23-29-41/h16-17,19-23,25-29,32,34-39,42-43H,13-15,18,24,30-31,33H2,1-12H3/b25-19+/t37-,38+,39+,42+,43-/m0/s1
SMILES: CC1=NC(=CC(=N1)N[C@H]2[C@H]3N(C2=O)[C@@H](C(S3)(C)C)C(=O)[O-])C4=CC=CC=C4
InChI: InChI=1S/C19H20N4O3S/c1-10-20-12(11-7-5-4-6-8-11)9-13(21-10)22-14-16(24)23-15(18(25)26)19(2,3)27-17(14)23/h4-9,14-15,17H,1-3H3,(H,25,26)(H,20,21,22)/p-1/t14-,15-,17+/m1/s1
SMILES: C1CN2CCC1[C@@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C20H22ClN3O/c21-17-5-1-4-16(12-17)20(25)23-19-15-6-9-24(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H,23,25)/t18-,19-/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)NS(=O)(=O)O
InChI: InChI=1S/C14H19NO8S/c1-20-14-10(15-24(17,18)19)11(16)12-9(22-14)7-21-13(23-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3,(H,17,18,19)/t9-,10-,11-,12-,13?,14-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2OC(=O)C)C)C(C([C@@H](C)C(C(F)(F)F)(C(F)(F)F)OCOC)S(=O)(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C29H40F6O7S/c1-17(21-13-14-22-23(42-19(3)36)12-9-15-26(21,22)4)24(37)25(43(38,39)20-10-7-6-8-11-20)18(2)27(28(30,31)32,29(33,34)35)41-16-40-5/h6-8,10-11,17-18,21-25,37H,9,12-16H2,1-5H3/t17-,18+,21+,22-,23-,24?,25?,26+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)C5=C(C=C6CC[C@@H]7[C@@H](C6=C5)CC[C@]8([C@H]7CC[C@@H]8O)C)O)O
InChI: InChI=1S/C36H46O4/c1-35-13-11-21-23(29(35)7-9-33(35)39)5-3-19-15-31(37)27(17-25(19)21)28-18-26-20(16-32(28)38)4-6-24-22(26)12-14-36(2)30(24)8-10-34(36)40/h15-18,21-24,29-30,33-34,37-40H,3-14H2,1-2H3/t21-,22-,23+,24+,29-,30-,33-,34-,35-,36-/m0/s1
SMILES: CC[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4CC4
InChI: InChI=1S/C20H24N2O4/c1-2-15-17-16(22(19(15)24)18(23)14-8-9-14)10-11-21(17)20(25)26-12-13-6-4-3-5-7-13/h3-7,14-17H,2,8-12H2,1H3/t15-,16-,17+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)OCC(=O)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H20N2O6/c23-16(21-18(25)13-6-2-1-3-7-13)12-28-17(24)10-11-22-19(26)14-8-4-5-9-15(14)20(22)27/h1-7,14-15H,8-12H2,(H,21,23,25)/t14-,15-/m1/s1
SMILES: CN1[C@@H]2C[C@@H]([C@@H]([C@H]1[C@@H](C2)OCOC)C(=O)OC)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C22H27NO4/c1-23-17-11-18(16-9-8-14-6-4-5-7-15(14)10-16)20(22(24)26-3)21(23)19(12-17)27-13-25-2/h4-10,17-21H,11-13H2,1-3H3/t17-,18-,19-,20+,21-/m1/s1
SMILES: CC(C)(C)OC(=O)NC1=NC(=CS1)/C(=N/OC(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)SCCN7C=CN=N7)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C53H48N8O7S3/c1-52(2,3)67-51(65)57-50-55-40(33-71-50)42(58-68-53(37-23-13-6-14-24-37,38-25-15-7-16-26-38)39-27-17-8-18-28-39)46(62)56-43-47(63)61-44(41(34-70-48(43)61)69-32-31-60-30-29-54-59-60)49(64)66-45(35-19-9-4-10-20-35)36-21-11-5-12-22-36/h4-30,33,43,45,48H,31-32,34H2,1-3H3,(H,56,62)(H,55,57,65)/b58-42-/t43-,48-/m1/s1
SMILES: C1[C@H](O[C@@H]([C@H]1I)C2=C(N=C3N2C=C(C=C3)Cl)Cl)CO
InChI: InChI=1S/C12H11Cl2IN2O2/c13-6-1-2-9-16-12(14)10(17(9)4-6)11-8(15)3-7(5-18)19-11/h1-2,4,7-8,11,18H,3,5H2/t7-,8-,11-/m0/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC(=O)C(=O)C2=O)CO)O)O)O)O
InChI: InChI=1S/C12H14O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3,5-6,9,12-16,19H,1-2H2/t3-,5+,6+,9-,12+/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(C[C@H]([C@@H]5[C@]4(C[C@@H]([C@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20+,21-,22+,23-,24-,26+,27+,28-,29+,30+/m1/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2
InChI: InChI=1S/C24H24N4O5/c1-12-6-5-8-14-20(12)26-23(32)24(14)19-18(15(27-24)10-17(25)29)21(30)28(22(19)31)11-13-7-3-4-9-16(13)33-2/h3-9,15,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t15-,18-,19+,24+/m1/s1