EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC[C@@H](C9=CC=CC=C9)O)O
InChI: InChI=1S/C52H51N3O8/c56-30-31-62-39-23-21-38(22-24-39)47-52(40-32-34(20-25-41(40)54-50(52)60)26-29-51(61)27-12-1-2-13-28-51)43(48(58)53-33-42(57)35-14-6-3-7-15-35)45-49(59)63-46(37-18-10-5-11-19-37)44(55(45)47)36-16-8-4-9-17-36/h3-11,14-25,32,42-47,56-57,61H,1-2,12-13,27-28,30-31,33H2,(H,53,58)(H,54,60)/t42-,43+,44+,45+,46-,47-,52+/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: C1C=C[C@@H]2[C@@H]1/C(=N\NC(=O)C3=CC=C(C=C3)CN4C5=CC=CC6=C5C(=CC=C6)C4=O)/C2
InChI: InChI=1S/C26H21N3O2/c30-25(28-27-22-14-19-6-2-7-20(19)22)18-12-10-16(11-13-18)15-29-23-9-3-5-17-4-1-8-21(24(17)23)26(29)31/h1-6,8-13,19-20H,7,14-15H2,(H,28,30)/b27-22-/t19-,20+/m0/s1
SMILES: CCN1CC[C@H]([C@H](C1)C2=CC=C(C=C2)C)C(C3=CC=C(C=C3)C)O
InChI: InChI=1S/C22H29NO/c1-4-23-14-13-20(22(24)19-11-7-17(3)8-12-19)21(15-23)18-9-5-16(2)6-10-18/h5-12,20-22,24H,4,13-15H2,1-3H3/t20-,21-,22?/m1/s1
SMILES: CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C(=O)[O-])C
InChI: InChI=1S/C20H22N2O3S/c1-10-3-4-12(7-11(10)2)15-9-26-20(21-15)22-18(23)16-13-5-6-14(8-13)17(16)19(24)25/h3-4,7,9,13-14,16-17H,5-6,8H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/t13-,14+,16-,17-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(N2C)C3=CC=CC=C3F
InChI: InChI=1S/C19H25FN4OS/c1-12-7-6-10-16(13(12)2)21-17(25)11-26-19-23-22-18(24(19)3)14-8-4-5-9-15(14)20/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,21,25)/t12-,13-,16+/m1/s1
SMILES: CC(=O)CCCC1=C2C(=CC=C1)[C@H]3[C@@H](O2)C[C@H]([C@@H]3C(C(C)(C)O)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H42O5Si/c1-16(27)11-9-12-17-13-10-14-18-21-19(30-23(17)18)15-20(22(21)24(28)26(5,6)29)31-32(7,8)25(2,3)4/h10,13-14,19-22,24,28-29H,9,11-12,15H2,1-8H3/t19-,20+,21-,22-,24?/m0/s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C=C(C=C6)OCC7=CC=CC=C7)O)C(=O)C=C(C5=O)Br)CC8=CC=CC=C8
InChI: InChI=1S/C41H37BrN2O6/c42-33-21-35(46)38-32(39(33)47)20-31-28(36(38)29-12-11-27(19-34(29)45)50-23-25-9-5-2-6-10-25)13-14-30-37(31)41(49)44(40(30)48)26-15-17-43(18-16-26)22-24-7-3-1-4-8-24/h1-13,19,21,26,30-31,36-37,45H,14-18,20,22-23H2/t30-,31+,36+,37-/m0/s1
SMILES: C[C@H]1CCC[C@]2([C@]13[C@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4CNCCC5=CNC6=CC=CC=C65)C
InChI: InChI=1S/C25H32N2O3/c1-15-6-5-10-24(2)12-20-21(22-25(15,24)30-22)18(23(28)29-20)14-26-11-9-16-13-27-19-8-4-3-7-17(16)19/h3-4,7-8,13,15,18,20-22,26-27H,5-6,9-12,14H2,1-2H3/t15-,18+,20+,21+,22+,24+,25+/m0/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(=NO)C4)C)C
InChI: InChI=1S/C27H47NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25,29H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: C1=CC=C(C=C1)COCC2=CC([C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O
InChI: InChI=1S/C35H36O5/c36-32-21-31(26-37-22-27-13-5-1-6-14-27)33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(32)39-24-29-17-9-3-10-18-29/h1-21,32-36H,22-26H2/t32?,33-,34+,35+/m1/s1
SMILES: C[C@@]1(CC(=O)C(=C(C2=CC=CC=C2)O)[C@H]([C@@H]1C(=O)C3=CC=CC=C3)C4=CC(=CC=C4)F)O
InChI: InChI=1S/C27H23FO4/c1-27(32)16-21(29)23(25(30)17-9-4-2-5-10-17)22(19-13-8-14-20(28)15-19)24(27)26(31)18-11-6-3-7-12-18/h2-15,22,24,30,32H,16H2,1H3/t22-,24-,27+/m1/s1
SMILES: CCC(=O)C1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)C#N)C(C(COC(=O)C(C(C)C)N)OCC(=O)O)OC(=O)C(C(C)C)N
InChI: InChI=1S/C34H43FN6O9/c1-6-23(42)19-8-9-21(35)27(20-11-22(20)40-34(47)41-25-10-7-18(12-36)13-39-25)28(19)31(50-33(46)30(38)17(4)5)24(48-15-26(43)44)14-49-32(45)29(37)16(2)3/h7-10,13,16-17,20,22,24,29-31H,6,11,14-15,37-38H2,1-5H3,(H,43,44)(H2,39,40,41,47)/t20-,22+,24?,29?,30?,31?/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C)OC(=O)CCC(=O)[O-]
InChI: InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/p-1/t14-,15+,16-,17+,18-,22-,23-/m0/s1
SMILES: CCOCN1C[C@@H]2CC3=C([C@H]([C@@H]1CC4=CC5=C(C(=C4OS(=O)(=O)C6=CC=C(C=C6)C)C)OCO5)N2C)C(=C(C(=C3)C)OC)OCOC
InChI: InChI=1S/C35H44N2O9S/c1-8-42-18-37-17-26-14-24-13-22(3)32(41-7)35(44-19-40-6)30(24)31(36(26)5)28(37)15-25-16-29-34(45-20-43-29)23(4)33(25)46-47(38,39)27-11-9-21(2)10-12-27/h9-13,16,26,28,31H,8,14-15,17-20H2,1-7H3/t26-,28-,31-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)C#CC4=C5C(=NC=N4)N(C=N5)C6CCCCO6)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H28N8O8/c1-15(37)41-10-20-24(42-16(2)38)25(43-17(3)39)28(44-20)36-14-34-23-19(30-12-32-27(23)36)8-7-18-22-26(31-11-29-18)35(13-33-22)21-6-4-5-9-40-21/h11-14,20-21,24-25,28H,4-6,9-10H2,1-3H3/t20-,21?,24-,25-,28-/m1/s1
SMILES: COC(=O)C1=C([C@@H]2C=C[C@@H]1[C@H]3[C@@H]2C=C3)C(=O)OC
InChI: InChI=1S/C14H14O4/c1-17-13(15)11-9-5-6-10(8-4-3-7(8)9)12(11)14(16)18-2/h3-10H,1-2H3/t7-,8+,9-,10-/m1/s1
SMILES: C[C@H]1O[C@@H]2[C@H]([C@@H]([C@@H](O[C@@H]2O1)C(=O)OC)O[C@@H]3[C@@H]([C@H]([C@H]4[C@H](O3)CO[C@H](O4)C5=CC=CC=C5)OCC6=CC=C(C=C6)OC)N=[N+]=[N-])O
InChI: InChI=1S/C30H35N3O12/c1-15-40-25-21(34)24(26(27(35)37-3)45-30(25)41-15)44-29-20(32-33-31)23(38-13-16-9-11-18(36-2)12-10-16)22-19(42-29)14-39-28(43-22)17-7-5-4-6-8-17/h4-12,15,19-26,28-30,34H,13-14H2,1-3H3/t15-,19+,20+,21-,22+,23+,24-,25+,26+,28+,29+,30-/m0/s1
SMILES: CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)C)C6=C(C=CC(=C6)OC)OC
InChI: InChI=1S/C35H50O9/c1-18(37)29-24(23-15-20(41-4)7-9-27(23)42-5)16-26-22-8-6-19-14-21(10-12-34(19,2)25(22)11-13-35(26,29)3)43-33-32(40)31(39)30(38)28(17-36)44-33/h6-7,9,15,21-22,24-26,28-33,36,38-40H,8,10-14,16-17H2,1-5H3/t21-,22+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)N
InChI: InChI=1S/C19H31NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11,20H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4)CN(C)[C@@H](C)[C@@H](C5=CC=CC=C5)O
InChI: InChI=1S/C35H40N2O6S/c1-24-32(22-37(3)25(2)33(39)27-11-6-4-7-12-27)42-35(43-34(24)28-19-17-26(23-38)18-20-28)29-13-10-14-30(21-29)36-44(40,41)31-15-8-5-9-16-31/h4-21,24-25,32-36,38-39H,22-23H2,1-3H3/t24-,25-,32+,33-,34+,35?/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=CC=C7OC)O)C(=O)N(C5=O)C8=CC=C(C=C8)C(=O)C
InChI: InChI=1S/C42H37N3O7/c1-23-12-16-27(17-13-23)43-45-39(49)32-22-31-29(20-21-30-35(31)40(50)44(38(30)48)28-18-14-25(15-19-28)24(2)46)37(36-33(47)10-7-11-34(36)52-3)42(32,41(45)51)26-8-5-4-6-9-26/h4-20,30-32,35,37,43,47H,21-22H2,1-3H3/t30-,31+,32-,35-,37+,42+/m0/s1
SMILES: CCCCCCCCCCCC[C@H]1[C@H](O[C@@]([C@](O1)(C)OC)(C)OC)CC[C@@H]([C@@H]2CC[C@H](O2)CCC#C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H70O6Si/c1-12-14-16-17-18-19-20-21-22-23-25-32-33(42-37(7,39-9)36(6,38-8)41-32)28-29-34(43-44(10,11)35(3,4)5)31-27-26-30(40-31)24-15-13-2/h2,30-34H,12,14-29H2,1,3-11H3/t30-,31+,32+,33-,34+,36-,37-/m1/s1
SMILES: CCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)N.Cl
InChI: InChI=1S/C14H28N2O5.ClH/c1-2-3-4-5-6-7-8(17)16-10-9(15)11(18)13(20)14(21)12(10)19;/h9-14,18-21H,2-7,15H2,1H3,(H,16,17);1H/t9-,10-,11+,12+,13-,14-;/m1./s1
SMILES: C1CCN(C1)C(=O)CC2=C[C@H]3C[C@@H]2[C@@H]4[C@H]3C(=O)NC4=O
InChI: InChI=1S/C15H18N2O3/c18-11(17-3-1-2-4-17)7-8-5-9-6-10(8)13-12(9)14(19)16-15(13)20/h5,9-10,12-13H,1-4,6-7H2,(H,16,19,20)/t9-,10-,12-,13+/m0/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H]([C@H]([C@@H]([C@]1(C2=C(OC=C2)[Si](C)(C)C)O)OCC3=CC=CC=C3)OC(=O)[C@H](C4=CC=CC=C4)OC(=O)C)C
InChI: InChI=1S/C34H42O9Si/c1-7-39-31(36)27-20-22(2)28(43-32(37)29(42-23(3)35)25-16-12-9-13-17-25)30(41-21-24-14-10-8-11-15-24)34(27,38)26-18-19-40-33(26)44(4,5)6/h8-19,22,27-30,38H,7,20-21H2,1-6H3/t22-,27-,28+,29-,30-,34+/m0/s1
SMILES: C[C@H]1CC(=O)N2CCC[C@]1(C2)S(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C16H21NO3S/c1-12-4-6-14(7-5-12)21(19,20)16-8-3-9-17(11-16)15(18)10-13(16)2/h4-7,13H,3,8-11H2,1-2H3/t13-,16+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1[C@H](N(C1=O)C(=O)C2=CC=CC=C2)C=C(C)C
InChI: InChI=1S/C20H29NO3Si/c1-6-25(7-2,8-3)24-18-17(14-15(4)5)21(20(18)23)19(22)16-12-10-9-11-13-16/h9-14,17-18H,6-8H2,1-5H3/t17-,18+/m1/s1
SMILES: CC12C[C@H](C(O1)([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C)COC5=NC=NC(=C5)C(F)(F)F
InChI: InChI=1S/C24H18F6N4O4/c1-21-7-12(9-37-16-6-15(24(28,29)30)32-10-33-16)22(2,38-21)18-17(21)19(35)34(20(18)36)13-4-3-11(8-31)14(5-13)23(25,26)27/h3-6,10,12,17-18H,7,9H2,1-2H3/t12-,17+,18-,21?,22?/m0/s1
SMILES: CN([C@@H]1CC[C@@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m1/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C12H23NO9/c14-2-4-11(7(17)5(16)1-13-4)22-12-10(20)9(19)8(18)6(3-15)21-12/h4-20H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN(C)[C@H](C)C6=CC7=CC=CC=C7C=C6
InChI: InChI=1S/C46H47N3O5/c1-31-43(29-49(3)32(2)38-22-21-35-9-7-8-10-39(35)27-38)53-45(54-44(31)36-17-15-34(30-50)16-18-36)37-19-13-33(14-20-37)28-47-46(51)48-40-23-25-42(26-24-40)52-41-11-5-4-6-12-41/h4-27,31-32,43-45,50H,28-30H2,1-3H3,(H2,47,48,51)/t31-,32+,43+,44+,45+/m0/s1
SMILES: C[C@@]12C[C@@H](CC([C@@H]1O2)(C)C)OC(=O)NC3=CC=CC=C3
InChI: InChI=1S/C16H21NO3/c1-15(2)9-12(10-16(3)13(15)20-16)19-14(18)17-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+,16-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)C
InChI: InChI=1S/C22H33N3O2/c1-16-5-4-6-21(17(16)2)23-22(27)15-24-11-13-25(14-12-24)20-9-7-19(8-10-20)18(3)26/h7-10,16-17,21H,4-6,11-15H2,1-3H3,(H,23,27)/t16-,17-,21-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H]2CC=C[C@H]2ON1[C@@H](C)C3=CC=CC=C3
InChI: InChI=1S/C17H21NO3/c1-3-20-17(19)16-14-10-7-11-15(14)21-18(16)12(2)13-8-5-4-6-9-13/h4-9,11-12,14-16H,3,10H2,1-2H3/t12-,14-,15+,16+/m0/s1
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)[13CH2]C3=CC=CC=C3)OC(=O)C)O
InChI: InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1/i18+1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)CCCCCC(=O)O
InChI: InChI=1S/C34H33Cl2FN2O7/c1-17-14-19(15-18(2)28(17)42)27-22-11-12-23-26(30(44)38(29(23)43)13-5-3-4-6-25(40)41)24(22)16-33(35)31(45)39(32(46)34(27,33)36)21-9-7-20(37)8-10-21/h7-11,14-15,23-24,26-27,42H,3-6,12-13,16H2,1-2H3,(H,40,41)/t23-,24+,26-,27-,33+,34-/m0/s1
SMILES: C[C@@]1([C@](N(C(=O)O1)CCC2=CC(=C(C=C2)OC)OC)(C)O)CC(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C25H33NO5/c1-23(2,19-10-8-7-9-11-19)17-24(3)25(4,28)26(22(27)31-24)15-14-18-12-13-20(29-5)21(16-18)30-6/h7-13,16,28H,14-15,17H2,1-6H3/t24-,25-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H]3[C@@H]4C[C@H]([C@@H]3SC5=C2SC(=O)N5)[C@@H]6[C@H]4C(=O)N(C6=O)CC(=O)O)O
InChI: InChI=1S/C22H20N2O7S2/c1-31-11-4-7(2-3-10(11)25)13-14-8-5-9(17(14)32-19-18(13)33-22(30)23-19)16-15(8)20(28)24(21(16)29)6-12(26)27/h2-4,8-9,13-17,25H,5-6H2,1H3,(H,23,30)(H,26,27)/t8-,9-,13-,14-,15-,16+,17-/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)OCC=C)CN(CC=C)C5CCCC5
InChI: InChI=1S/C38H46N2O5/c1-4-22-40(33-11-7-8-12-33)25-35-27(3)36(30-16-14-28(26-41)15-17-30)45-37(44-35)31-20-18-29(19-21-31)34-13-9-6-10-32(34)24-39-38(42)43-23-5-2/h4-6,9-10,13-21,27,33,35-37,41H,1-2,7-8,11-12,22-26H2,3H3,(H,39,42)/t27-,35+,36+,37+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC2=CSC(=N2)NC3=CC=C(C=C3)C
InChI: InChI=1S/C20H23N3O5S/c1-12-3-5-14(6-4-12)21-20-22-15(11-29-20)10-28-19(25)8-16-17(9-23(26)27)13(2)7-18(16)24/h3-6,11,13,16-17H,7-10H2,1-2H3,(H,21,22)/t13-,16-,17-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C23H31N5O4Si/c1-23(2,3)33(4,5)31-12-16-11-17(29)22(32-16)28-14-26-18-19(24-13-25-20(18)28)27-21(30)15-9-7-6-8-10-15/h6-10,13-14,16-17,22,29H,11-12H2,1-5H3,(H,24,25,27,30)/t16-,17+,22+/m0/s1
SMILES: C[C@]12C[C@H](C[C@@H]1OC(=O)C3=CC=CC=C3C(=O)[O-])C(C2)(C)C
InChI: InChI=1S/C18H22O4/c1-17(2)10-18(3)9-11(17)8-14(18)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)/p-1/t11-,14-,18+/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@]3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C24)OCO5
InChI: InChI=1S/C16H12O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h1-5,10,15,18H,6-7H2/t10-,15+,16-/m0/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4Cl)O)C5=CC=C(C=C5)OCCN6CCCC6
InChI: InChI=1S/C30H38ClNO3/c1-30-18-24(19-4-6-20(7-5-19)35-17-16-32-14-2-3-15-32)28-21-10-12-26(33)29(31)22(21)8-9-23(28)25(30)11-13-27(30)34/h4-7,10,12,23-25,27-28,33-34H,2-3,8-9,11,13-18H2,1H3/t23-,24+,25-,27-,28+,30-/m0/s1
SMILES: COC(=O)C[C@@H]1[C@H](N(C2=CC=CC=C12)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C5=CC=CC=C5N4)CC(=O)OC
InChI: InChI=1S/C28H32N2O9/c1-37-21(32)11-16-14-7-3-5-9-18(14)29-23(16)24-17(12-22(33)38-2)15-8-4-6-10-19(15)30(24)28-27(36)26(35)25(34)20(13-31)39-28/h3-10,17,20,24-29,31,34-36H,11-13H2,1-2H3/t17-,20+,24-,25+,26-,27+,28+/m0/s1
SMILES: COC(=O)C1=CC(=C([C@H]2[C@@H]1[C@@]3([C@]2([C@@H]4C[C@H]3C=C4)C(=O)OC)C(=O)OC)C(=O)OC)Br
InChI: InChI=1S/C21H21BrO8/c1-27-16(23)11-8-12(22)13(17(24)28-2)15-14(11)20(18(25)29-3)9-5-6-10(7-9)21(15,20)19(26)30-4/h5-6,8-10,14-15H,7H2,1-4H3/t9-,10+,14-,15+,20-,21+/m1/s1
SMILES: CC1(N=C([C@@H]2[NH+]1[C@@H]2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C18H18N2/c1-18(2)19-15(13-9-5-3-6-10-13)17-16(20(17)18)14-11-7-4-8-12-14/h3-12,16-17H,1-2H3/p+1/t16-,17+,20?/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CN=[N+]=[N-])O)O)O)O)C(=O)O)O)O
InChI: InChI=1S/C24H40N4O18/c1-7(31)27-12-16(37)18(11(6-30)43-21(12)41-2)44-22-17(38)20(15(36)10(5-29)42-22)46-24(23(39)40)3-8(32)13(34)19(45-24)14(35)9(33)4-26-28-25/h8-22,29-30,32-38H,3-6H2,1-2H3,(H,27,31)(H,39,40)/t8-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21+,22-,24-/m0/s1
SMILES: CCOC(=S)S[C@H]1CC(C(=O)N2[C@H]1[C@]3(CCCN4[C@H]3[C@H](C2)CCC4=O)C(=O)OC(C)(C)C)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C27H38N2O9S2/c1-7-37-24(39)40-16-13-27(21(32)35-5,22(33)36-6)20(31)29-14-15-9-10-17(30)28-12-8-11-26(18(15)28,19(16)29)23(34)38-25(2,3)4/h15-16,18-19H,7-14H2,1-6H3/t15-,16-,18-,19+,26+/m0/s1
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C16H17N8O19P3/c17-14-10-15(19-4-18-14)21(5-20-10)16-11(25)13(9(40-16)3-39-45(35,36)43-46(37,38)42-44(32,33)34)41-12-7(23(28)29)1-6(22(26)27)2-8(12)24(30)31/h1-2,4-5,9,11,13,16,25H,3H2,(H,35,36)(H,37,38)(H2,17,18,19)(H2,32,33,34)/t9-,11-,13-,16-/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H]([C@@H](CC(=O)O3)C4=CC=C(C=C4)OC)O[C@@H]2O1)C
InChI: InChI=1S/C17H20O6/c1-17(2)22-15-14-13(21-16(15)23-17)11(8-12(18)20-14)9-4-6-10(19-3)7-5-9/h4-7,11,13-16H,8H2,1-3H3/t11-,13+,14-,15+,16+/m0/s1
SMILES: CC1=C(C=CC(=C1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)Br
InChI: InChI=1S/C18H19BrN2O3/c1-11-10-12(6-7-15(11)19)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,20,22)/t13-,14+
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)NC(=O)OCC5=CC=CC=C5)CC(SC6=CC=CC=N6)S(=O)(=O)C7=CC=CC=C7)C
InChI: InChI=1S/C33H32N6O7S2/c1-33(2)45-27-23(17-25(47-24-15-9-10-16-34-24)48(41,42)22-13-7-4-8-14-22)44-31(28(27)46-33)39-20-37-26-29(35-19-36-30(26)39)38-32(40)43-18-21-11-5-3-6-12-21/h3-16,19-20,23,25,27-28,31H,17-18H2,1-2H3,(H,35,36,38,40)/t23-,25?,27-,28-,31-/m1/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5OC)O)OC)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C33H29ClFN5O7/c1-37-31(44)38-13-12-22-24(40(38)32(37)45)16-23-29(42)39(36-20-10-8-19(35)9-11-20)30(43)33(23,17-4-6-18(34)7-5-17)28(22)27-25(46-2)14-21(41)15-26(27)47-3/h4-12,14-15,23-24,28,36,41H,13,16H2,1-3H3/t23-,24+,28+,33+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)O)Cl)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C34H26Cl3FN2O6/c35-26-15-21(42)9-10-23(26)28-22-11-12-24-27(30(44)39(29(24)43)14-13-17-1-7-20(41)8-2-17)25(22)16-33(36)31(45)40(32(46)34(28,33)37)19-5-3-18(38)4-6-19/h1-11,15,24-25,27-28,41-42H,12-14,16H2/t24-,25+,27-,28+,33+,34-/m0/s1
SMILES: CCC[C@@H](CS(=O)(=O)C1=CC=CC=C1)NC2[C@@H]3CCC[C@@H]3C[C@@H]2COC
InChI: InChI=1S/C21H33NO3S/c1-3-8-18(15-26(23,24)19-10-5-4-6-11-19)22-21-17(14-25-2)13-16-9-7-12-20(16)21/h4-6,10-11,16-18,20-22H,3,7-9,12-15H2,1-2H3/t16-,17-,18+,20-,21?/m1/s1
SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)CO)CC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)O)O)O
InChI: InChI=1S/C16H29NO10/c1-6(19)17-10-7(26-9(5-18)12(21)13(10)22)3-4-8-11(20)14(23)15(24)16(25-2)27-8/h7-16,18,20-24H,3-5H2,1-2H3,(H,17,19)/t7-,8+,9+,10-,11+,12-,13+,14-,15+,16-/m0/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CCCCC4)C
InChI: InChI=1S/C23H35NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h8,13,16,18-19,21,24H,3-7,9-12,14-15H2,1-2H3/t16-,18+,19-,21+,23+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)C34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C20H25NO3/c22-17(20-8-12-5-13(9-20)7-14(6-12)10-20)11-21-18(23)15-3-1-2-4-16(15)19(21)24/h1-2,12-16H,3-11H2/t12?,13?,14?,15-,16+,20?
SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(S3)C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
InChI: InChI=1S/C26H27NO3S2.ClH/c28-20-7-3-18(4-8-20)26-25(31-23-12-9-21(29)17-24(23)32-26)19-5-10-22(11-6-19)30-16-15-27-13-1-2-14-27;/h3-12,17,25-26,28-29H,1-2,13-16H2;1H/t25-,26+;/m0./s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3OC
InChI: InChI=1S/C19H23N3O5/c1-12-7-3-5-9-14(12)22-18(25)17(24)21(19(22)26)11-16(23)20-13-8-4-6-10-15(13)27-2/h4,6,8,10,12,14H,3,5,7,9,11H2,1-2H3,(H,20,23)/t12-,14+/m0/s1
SMILES: COC1=CC=CC(=C1)CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)CCC=C
InChI: InChI=1S/C31H36N2O8/c1-4-5-9-26(36)33(12-10-19-7-6-8-21(14-19)39-2)24-17-23(31(38)32-11-13-34)27-22-15-20(18-35)16-25(40-3)29(22)41-30(27)28(24)37/h4,6-8,14-18,24,27-28,30,34,37H,1,5,9-13H2,2-3H3,(H,32,38)/t24-,27+,28+,30+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](CC2=NC(=C([C@H](C2C1=O)C3=CC=C(C=C3)OC)C(=O)OCC)C)C4=CC(=CC=C4)OC
InChI: InChI=1S/C30H33NO7/c1-6-37-29(33)24-17(3)31-23-16-22(19-9-8-10-21(15-19)36-5)26(30(34)38-7-2)28(32)27(23)25(24)18-11-13-20(35-4)14-12-18/h8-15,22,25-27H,6-7,16H2,1-5H3/t22-,25+,26+,27?/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(C[C@H]6CCCO6)C(=O)[C@]78CC[C@](C7(C)C)(C(=O)O8)C)O)C(=C5)C(=O)C9=CC1=CC=CC=C1S9)O)C
InChI: InChI=1S/C46H57NO7S/c1-39(2)42(5)18-21-46(39,54-38(42)51)37(50)47(26-30-10-8-22-53-30)27-44(52)17-14-35-41(44,4)16-13-34-40(3)15-12-29(48)24-43(40)19-20-45(34,35)31(25-43)36(49)33-23-28-9-6-7-11-32(28)55-33/h6-7,9,11,19-20,23,25,29-30,34-35,48,52H,8,10,12-18,21-22,24,26-27H2,1-5H3/t29?,30-,34-,35-,40-,41+,42+,43+,44-,45-,46-/m1/s1
SMILES: CC1(O[C@H]2[C@H](N(C(=O)N([C@@H]([C@@H]2O1)CC3=CC4=C(C=C3)OCCO4)CC5=CC(=CC=C5)N)CC6=CC(=CC=C6)N)CC7=CC8=C(C=C7)OCCO8)C
InChI: InChI=1S/C40H44N4O7/c1-40(2)50-37-31(19-25-9-11-33-35(21-25)48-15-13-46-33)43(23-27-5-3-7-29(41)17-27)39(45)44(24-28-6-4-8-30(42)18-28)32(38(37)51-40)20-26-10-12-34-36(22-26)49-16-14-47-34/h3-12,17-18,21-22,31-32,37-38H,13-16,19-20,23-24,41-42H2,1-2H3/t31-,32-,37+,38+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CCN(CC4)C)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C26H28N4O6S2/c1-14-21-20(15(2)31)24(32)29(21)22(25(33)36-12-16-4-6-18(7-5-16)30(34)35)23(14)38-26-27-19(13-37-26)17-8-10-28(3)11-9-17/h4-8,13-15,20-21,31H,9-12H2,1-3H3/t14-,15-,20-,21-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)C4=CC=CC(=C4C)C
InChI: InChI=1S/C24H30N2O3S/c1-16-7-11-21(12-8-16)30(28,29)26(23-6-4-5-17(2)18(23)3)15-24(27)25-22-14-19-9-10-20(22)13-19/h4-8,11-12,19-20,22H,9-10,13-15H2,1-3H3,(H,25,27)/t19-,20-,22+/m1/s1
SMILES: C1[C@@H]2[C@@H]1[C@H](N(C2)C(=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C13H11Cl2NO3/c14-7-1-2-8(10(15)4-7)12(17)16-5-6-3-9(6)11(16)13(18)19/h1-2,4,6,9,11H,3,5H2,(H,18,19)/t6-,9+,11-/m0/s1
SMILES: CCCCN(C1=C(N(C(=O)NC1=O)CC(C)C)N)C(=O)CN2CCC[C@H]3[C@@H]2CCCC3
InChI: InChI=1S/C23H39N5O3/c1-4-5-13-27(20-21(24)28(14-16(2)3)23(31)25-22(20)30)19(29)15-26-12-8-10-17-9-6-7-11-18(17)26/h16-18H,4-15,24H2,1-3H3,(H,25,30,31)/t17-,18-/m0/s1
SMILES: C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C
InChI: InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)Br)C=CC6=CC(=C(C(=C6)OC)O)OC
InChI: InChI=1S/C33H28BrNO7/c1-16-12-25(36)24-15-23-20(10-11-22-29(23)33(40)35(32(22)39)19-7-5-18(34)6-8-19)21(28(24)30(16)37)9-4-17-13-26(41-2)31(38)27(14-17)42-3/h4-10,12-14,21-23,29,38H,11,15H2,1-3H3/t21-,22-,23+,29-/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@]1(C2=CC3=CC=CC=C3C=C2)O)C(=O)C4=CC5=CC=CC=C5C=C4)C6=CC=CO6)C7=CC=CO7
InChI: InChI=1S/C34H26O4/c35-33(26-14-13-22-7-1-3-9-24(22)19-26)32-31(30-12-6-18-38-30)28(29-11-5-17-37-29)21-34(32,36)27-16-15-23-8-2-4-10-25(23)20-27/h1-20,28,31-32,36H,21H2/t28-,31+,32-,34+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=C(C5=C(S4)CCCC5)C(=O)OC)ON2C6=CC=CC=C6C
InChI: InChI=1S/C29H28N2O5S/c1-16-12-14-18(15-13-16)24-23-25(36-31(24)20-10-6-4-8-17(20)2)27(33)30(26(23)32)28-22(29(34)35-3)19-9-5-7-11-21(19)37-28/h4,6,8,10,12-15,23-25H,5,7,9,11H2,1-3H3/t23-,24-,25+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)N(P(=O)(N2CC3=CC=CC=C3)C(F)(Br)Br)CC4=CC=CC=C4
InChI: InChI=1S/C21H24Br2FN2OP/c22-21(23,24)28(27)25(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)26(28)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](NC(=S)N[C@@]1(C(F)(F)F)O)C2=CC(=C(C=C2)O)O
InChI: InChI=1S/C14H15F3N2O5S/c1-2-24-11(22)9-10(6-3-4-7(20)8(21)5-6)18-12(25)19-13(9,23)14(15,16)17/h3-5,9-10,20-21,23H,2H2,1H3,(H2,18,19,25)/t9-,10-,13+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)N(C)CC(=O)NC
InChI: InChI=1S/C16H24N4O5/c1-10-6-4-5-7-11(10)20-15(24)14(23)19(16(20)25)9-13(22)18(3)8-12(21)17-2/h10-11H,4-9H2,1-3H3,(H,17,21)/t10-,11-/m0/s1
SMILES: CN(C)/C=C/1\[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H](C1=O)OC
InChI: InChI=1S/C17H21NO5/c1-18(2)9-12-14(19)17(20-3)22-13-10-21-16(23-15(12)13)11-7-5-4-6-8-11/h4-9,13,15-17H,10H2,1-3H3/b12-9-/t13-,15+,16-,17+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)CO)CNC(=O)S
InChI: InChI=1S/C12H17N3O5S/c1-6-4-15(11(18)14-9(6)17)10-7(3-13-12(19)21)2-8(5-16)20-10/h4,7-8,10,16H,2-3,5H2,1H3,(H2,13,19,21)(H,14,17,18)/t7-,8-,10+/m0/s1
SMILES: CC12C=C(C([C@@H]([C@@H]1C(=O)[O-])C(=O)[O-])([C@@H]([C@H]2C(=O)[O-])C(=O)[O-])Cl)Cl
InChI: InChI=1S/C13H12Cl2O8/c1-12-2-3(14)13(15,6(10(20)21)4(12)8(16)17)7(11(22)23)5(12)9(18)19/h2,4-7H,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4/t4-,5+,6-,7-,12?,13?/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)CS)S(=O)(=O)C1)C(=O)O
InChI: InChI=1S/C11H13NO7S2/c1-5(13)19-2-6-4-21(17,18)10-7(3-20)9(14)12(10)8(6)11(15)16/h7,10,20H,2-4H2,1H3,(H,15,16)/t7-,10-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@]2([C@]1(C[C@@H](CC2)C3(CO3)C)C)O)O
InChI: InChI=1S/C15H26O3/c1-10-4-5-12(16)15(17)7-6-11(8-13(10,15)2)14(3)9-18-14/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,13+,14?,15-/m1/s1