EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)NC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C18H20N2O3/c1-11-7-9-13(10-8-11)19-16(21)12(2)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-4,7-10,12,14-15H,5-6H2,1-2H3,(H,19,21)/t12-,14+,15+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@H]1OC(OC2)C3=CC=CC=C3)OC)O
InChI: InChI=1S/C16H20O7/c1-9(17)21-14-12(18)16(19-2)22-11-8-20-15(23-13(11)14)10-6-4-3-5-7-10/h3-7,11-16,18H,8H2,1-2H3/t11-,12-,13-,14-,15?,16-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CN3CCN(CC3)CC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C25H32N4O2/c1-19-7-4-5-12-25(19)23(30)29(24(31)26-25)18-28-15-13-27(14-16-28)17-21-10-6-9-20-8-2-3-11-22(20)21/h2-3,6,8-11,19H,4-5,7,12-18H2,1H3,(H,26,31)/t19-,25-/m1/s1
SMILES: CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C
InChI: InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17-,20+/m0/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)O)Cl)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C25H14Cl3F5N4O5/c1-34-22(41)35-5-4-10-12(37(35)23(34)42)7-24(27)20(39)36(19-17(32)15(30)14(29)16(31)18(19)33)21(40)25(24,28)13(10)9-3-2-8(38)6-11(9)26/h2-4,6,12-13,38H,5,7H2,1H3/t12-,13+,24-,25+/m1/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)[C@H](C)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23ClN2O5/c1-12-16(22)8-5-9-17(12)23-19(26)13(2)29-18(25)10-11-24-20(27)14-6-3-4-7-15(14)21(24)28/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3,(H,23,26)/t13-,14-,15+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCC
InChI: InChI=1S/C49H86O13S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(54)57-35-42(61-45(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-63-49-48(60-41(6)53)47(59-40(5)52)46(58-39(4)51)43(62-49)36-56-38(3)50/h42-43,46-49H,7-37H2,1-6H3/t42-,43+,46-,47-,48+,49-/m0/s1
SMILES: CC[C@H]1C[C@@]1(C(=O)OCC=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)C(C3CCCCC3)NC(=O)OC(C)(C)C)OCC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C38H51N3O7/c1-6-20-46-35(44)38(22-28(38)7-2)40-33(42)31-21-29(47-24-27-18-13-17-25-14-11-12-19-30(25)27)23-41(31)34(43)32(26-15-9-8-10-16-26)39-36(45)48-37(3,4)5/h6,11-14,17-19,26,28-29,31-32H,1,7-10,15-16,20-24H2,2-5H3,(H,39,45)(H,40,42)/t28-,29+,31-,32?,38+/m0/s1
SMILES: CCC(=O)O[C@H]1[C@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCNC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H25ClN2O4S/c1-4-19(26)29-20-21(14-5-8-16(28-3)9-6-14)30-18-13-15(23)7-10-17(18)25(22(20)27)12-11-24-2/h5-10,13,20-21,24H,4,11-12H2,1-3H3/t20-,21+/m0/s1
SMILES: C1CCC(CC1)NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C16H24N6O4/c17-16-20-13(19-8-4-2-1-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,1-6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1
SMILES: COC(=O)[C@H]1CC2=C(C=CC3=C2[C@H]([C@@H]1C(=O)OC)C4=CC=CC=C4O3)Cl
InChI: InChI=1S/C20H17ClO5/c1-24-19(22)12-9-11-13(21)7-8-15-16(11)17(18(12)20(23)25-2)10-5-3-4-6-14(10)26-15/h3-8,12,17-18H,9H2,1-2H3/t12-,17+,18+/m0/s1
SMILES: CCCCCCN([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)C=O)C(=O)NCCO)C(=O)CC4CCCC4
InChI: InChI=1S/C30H42N2O7/c1-3-4-5-8-12-32(25(35)16-19-9-6-7-10-19)23-17-22(30(37)31-11-13-33)26-21-14-20(18-34)15-24(38-2)28(21)39-29(26)27(23)36/h14-15,17-19,23,26-27,29,33,36H,3-13,16H2,1-2H3,(H,31,37)/t23-,26+,27+,29+/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=NC(=O)COC3=CC=CC=C3)N2C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O4S2/c22-18(11-25-15-9-5-2-6-10-15)20-19-21(14-7-3-1-4-8-14)16-12-27(23,24)13-17(16)26-19/h1-10,16-17H,11-13H2/t16-,17+/m0/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](C(=C)[C@H]([C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)OS(=O)(=O)C)OC(=O)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C50H84O8SSi3/c1-34(2)43(33-55-61(18,19)49(9,10)11)45-42-31-38(58-62(50(12,13)14,39-26-22-20-23-27-39)40-28-24-21-25-29-40)30-41(35(3)32-54-60(16,17)48(6,7)8)44(42)46(56-37(5)51)36(4)47(45)57-59(15,52)53/h20-29,34-35,38,41-47H,4,30-33H2,1-3,5-19H3/t35-,38-,41+,42+,43-,44-,45-,46-,47-/m1/s1
SMILES: CCCN1C(=CC(=C1C)C(=O)COC(=O)CN2C(=O)[C@@]3(CCCC[C@@H]3C)NC2=O)C
InChI: InChI=1S/C22H31N3O5/c1-5-10-24-15(3)11-17(16(24)4)18(26)13-30-19(27)12-25-20(28)22(23-21(25)29)9-7-6-8-14(22)2/h11,14H,5-10,12-13H2,1-4H3,(H,23,29)/t14-,22-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OS(=O)(=O)CC4=CC5=CC=CC=C5C=C4)C
InChI: InChI=1S/C23H28O8S/c1-22(2)26-12-17(28-22)18-19(20-21(27-18)30-23(3,4)29-20)31-32(24,25)13-14-9-10-15-7-5-6-8-16(15)11-14/h5-11,17-21H,12-13H2,1-4H3/t17-,18-,19-,20-,21-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)C[C@H]3C[C@H]4C[C@@H]3C=C4
InChI: InChI=1S/C20H26N2O2/c1-24-19-6-4-16(5-7-19)20(23)22-10-8-21(9-11-22)14-18-13-15-2-3-17(18)12-15/h2-7,15,17-18H,8-14H2,1H3/p+1/t15-,17+,18-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCC6=CC=CC=C6F)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)CCC9CCCC9
InChI: InChI=1S/C57H66FN3O11/c1-2-29-70-57-53(60(54(64)26-20-38-11-3-4-12-38)34-40-19-24-51-52(30-40)69-37-68-51)33-49(59-71-35-39-17-21-43(22-18-39)61(65)66)46-31-41(13-7-9-27-62)45(15-8-10-28-63)55(56(46)57)47-32-44(23-25-50(47)72-57)67-36-42-14-5-6-16-48(42)58/h2,5-6,14,16-19,21-25,30-32,38,41,45,53,55-56,62-63H,1,3-4,7-13,15,20,26-29,33-37H2/t41-,45+,53-,55+,56+,57+/m0/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC)OCC=C)CCCCO)CCCCO)C(=O)OCC(C)(C)C
InChI: InChI=1S/C43H67N3O9/c1-10-21-46(40(50)51-28-41(4,5)6)36-27-34(45-55-42(7,8)9)32-25-29(17-13-15-22-47)31(18-14-16-23-48)37-33-26-30(53-39(49)44-12-3)19-20-35(33)54-43(36,38(32)37)52-24-11-2/h11,19-20,25-26,29,31,36-38,47-48H,2,10,12-18,21-24,27-28H2,1,3-9H3,(H,44,49)/t29-,31+,36-,37+,38+,43+/m0/s1
SMILES: CCC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3C[C@@H](C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C
InChI: InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15?,16?,18-,19?,21+,24?,25?,26-,27+/m0/s1
SMILES: CCCCCCCCCCCCCC[C@@H]1[C@H]([C@H](CO1)NC(=O)C2=CC=CC=C2)O
InChI: InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(27)22(20-29-23)26-25(28)21-17-14-13-15-18-21/h13-15,17-18,22-24,27H,2-12,16,19-20H2,1H3,(H,26,28)/t22-,23+,24-/m0/s1
SMILES: CCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=O)OC[C@@H]3[C@H](CC[C@@H](O3)C4=CC=C(C=C4)OC(F)(F)F)OC(=O)C5=CC=C(C=C5)C(=O)OC6=CC=C(C=C6)OCCCCCC
InChI: InChI=1S/C53H55F3O12/c1-3-5-7-9-33-61-41-23-27-43(28-24-41)64-50(58)38-13-11-37(12-14-38)49(57)63-35-48-47(32-31-46(66-48)36-19-21-45(22-20-36)68-53(54,55)56)67-52(60)40-17-15-39(16-18-40)51(59)65-44-29-25-42(26-30-44)62-34-10-8-6-4-2/h11-30,46-48H,3-10,31-35H2,1-2H3/t46-,47+,48-/m1/s1
SMILES: C1[C@H](N(C(=O)O1)C(=O)CC[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CC7=CC=CC=C7
InChI: InChI=1S/C47H49NO8/c49-43(48-40(33-55-47(48)50)28-35-16-6-1-7-17-35)27-26-41-44(52-30-37-20-10-3-11-21-37)46(54-32-39-24-14-5-15-25-39)45(53-31-38-22-12-4-13-23-38)42(56-41)34-51-29-36-18-8-2-9-19-36/h1-25,40-42,44-46H,26-34H2/t40-,41+,42-,44+,45+,46-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=C(C=CC=C2Cl)Cl)C(C)C
InChI: InChI=1S/C17H23Cl2NO/c1-10(2)12-8-7-11(3)9-15(12)20-17(21)16-13(18)5-4-6-14(16)19/h4-6,10-12,15H,7-9H2,1-3H3,(H,20,21)/t11-,12-,15-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCCN)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C12H18N2O4S/c1-5-8-7(6(2)15)11(16)14(8)9(12(17)18)10(5)19-4-3-13/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)/t5-,6-,7-,8-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)CNC(=O)NC(C)C
InChI: InChI=1S/C23H35N3O4/c1-14(2)25-23(29)24-13-18-9-11-19(12-10-18)22(28)30-17(5)21(27)26-20-8-6-7-15(3)16(20)4/h9-12,14-17,20H,6-8,13H2,1-5H3,(H,26,27)(H2,24,25,29)/t15-,16+,17+,20+/m0/s1
SMILES: CCC(=O)N([C@@H]1CCC[C@@H]1N(C)C)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC#C)C)C)NC(=O)N2)C
InChI: InChI=1S/C35H52FN3O9/c1-12-14-15-16-45-33(7)18-19(3)25(40)21(5)27-35(9,38-32(44)37-27)24(13-2)47-31(43)34(8,36)28(42)22(6)29(33)48-30-26(41)23(39(10)11)17-20(4)46-30/h1,19-24,26-27,29-30,41H,13,16-18H2,2-11H3,(H2,37,38,44)/t19-,20-,21+,22+,23+,24-,26-,27-,29-,30+,33-,34-,35-/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)OC(=O)CCC(=O)NC5=CC=CC=C5)C)C)C(C)C
InChI: InChI=1S/C39H59NO3/c1-7-28(26(2)3)14-13-27(4)33-17-18-34-32-16-15-29-25-31(21-23-38(29,5)35(32)22-24-39(33,34)6)43-37(42)20-19-36(41)40-30-11-9-8-10-12-30/h8-12,15,26-28,31-35H,7,13-14,16-25H2,1-6H3,(H,40,41)/t27-,28-,31+,32+,33-,34+,35+,38+,39-/m1/s1
SMILES: CC(=O)NC1=NC2=C(C(=N1)OC(C3=CC=CC=C3)C4=CC=CC=C4)N=CN2[C@H]5[C@@H]([C@@H]([C@H](O5)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C30H29N5O9/c1-16(36)32-30-33-26-22(27(34-30)43-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21)31-15-35(26)28-24(40-17(2)37)25(41-18(3)38)29(44-28)42-19(4)39/h5-15,23-25,28-29H,1-4H3,(H,32,33,34,36)/t24-,25+,28-,29+/m1/s1
SMILES: CC1CCC(C[C@]23[C@]1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C=CC6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C(=C)C
InChI: InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)48-34-24-33-32(30(5)37(34)49-44)14-15-35-41(33,8)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3/t28?,31?,35?,36?,39-,40-,41+,42-,43+,44-,45-/m1/s1
SMILES: CC1=C2[C@H](/C(=N/NC(=S)N)/[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C30H39N3O9S/c1-14-17(35)12-30(39)24(41-25(38)16-9-7-6-8-10-16)22-28(5,18(36)11-19-29(22,13-40-19)42-15(2)34)23(32-33-26(31)43)21(37)20(14)27(30,3)4/h6-10,17-19,21-22,24,35-37,39H,11-13H2,1-5H3,(H3,31,33,43)/b32-23-/t17-,18-,19+,21+,22-,24-,28+,29-,30+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)OCCl)OC(=O)C5CCCCC5)C)O)Cl)C)F
InChI: InChI=1S/C29H37Cl2FO6/c1-16-11-19-20-13-22(32)21-12-18(33)9-10-26(21,2)28(20,31)23(34)14-27(19,3)29(16,25(36)37-15-30)38-24(35)17-7-5-4-6-8-17/h9-10,12,16-17,19-20,22-23,34H,4-8,11,13-15H2,1-3H3/t16-,19+,20+,22+,23+,26+,27+,28+,29+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC(=O)C2=CC=CS2
InChI: InChI=1S/C16H18N2O7S/c1-9-5-12(19)10(11(9)7-18(23)24)6-15(21)25-8-14(20)17-16(22)13-3-2-4-26-13/h2-4,9-11H,5-8H2,1H3,(H,17,20,22)/t9-,10-,11-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)SC3=CC=CC=N3)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C32H33NO5S/c34-29-31(37-22-26-16-8-3-9-17-26)30(36-21-25-14-6-2-7-15-25)27(23-35-20-24-12-4-1-5-13-24)38-32(29)39-28-18-10-11-19-33-28/h1-19,27,29-32,34H,20-23H2/t27-,29+,30-,31-,32-/m1/s1
SMILES: CC(=C)O[C@@H]1C[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@@]1(C)CC=C
InChI: InChI=1S/C37H44O6/c1-5-21-37(4)33(41-27(2)3)22-31-35(43-37)36(40-25-30-19-13-8-14-20-30)34(39-24-29-17-11-7-12-18-29)32(42-31)26-38-23-28-15-9-6-10-16-28/h5-20,31-36H,1-2,21-26H2,3-4H3/t31-,32+,33+,34+,35-,36-,37-/m0/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=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)CCC7=CC=C(C=C7)O)Br)Br)O
InChI: InChI=1S/C35H27Br2Cl2FN2O7/c1-49-24-14-22(27(36)28(37)29(24)44)26-20-10-11-21-25(31(46)41(30(21)45)13-12-16-2-8-19(43)9-3-16)23(20)15-34(38)32(47)42(33(48)35(26,34)39)18-6-4-17(40)5-7-18/h2-10,14,21,23,25-26,43-44H,11-13,15H2,1H3/t21-,23+,25-,26+,34+,35-/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@@]2([C@@H]([C@H]1OC(=O)C)OC(=O)C)C(=O)NC(=O)N2
InChI: InChI=1S/C13H16N2O9/c1-5(16)22-8-4-21-13(11(19)14-12(20)15-13)10(24-7(3)18)9(8)23-6(2)17/h8-10H,4H2,1-3H3,(H2,14,15,19,20)/t8-,9+,10-,13+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)[C@@H](C(=O)OCC2=CC=CC=C2)N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C36H39NO7/c1-39-36-34(42-24-28-18-10-4-11-19-28)33(41-23-27-16-8-3-9-17-27)32(40-22-26-14-6-2-7-15-26)31(44-36)30(37)35(38)43-25-29-20-12-5-13-21-29/h2-21,30-34,36H,22-25,37H2,1H3/t30-,31+,32+,33-,34+,36-/m0/s1
SMILES: CC(C)(C)OC(=O)C1=C(C[C@H]2N1C(=O)[C@@H]2NC(=O)CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C25H26N2O4/c1-25(2,3)31-24(30)22-18(17-12-8-5-9-13-17)15-19-21(23(29)27(19)22)26-20(28)14-16-10-6-4-7-11-16/h4-13,19,21H,14-15H2,1-3H3,(H,26,28)/t19-,21-/m1/s1
SMILES: C1[C@@H]2[C@H](C(=O)C=C(O2)N)O[C@@H](O1)C3=CC=CC=C3
InChI: InChI=1S/C13H13NO4/c14-11-6-9(15)12-10(17-11)7-16-13(18-12)8-4-2-1-3-5-8/h1-6,10,12-13H,7,14H2/t10-,12+,13-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]2CN([C@@H]1[C@@H]([C@H](O2)OC(=O)C)OC(=O)C)C(=O)CCl
InChI: InChI=1S/C14H18ClNO8/c1-6(17)21-12-9-5-16(10(20)4-15)11(12)13(22-7(2)18)14(24-9)23-8(3)19/h9,11-14H,4-5H2,1-3H3/t9-,11+,12-,13+,14+/m1/s1
SMILES: C1C[C@@H]2[C@H]3[C@@H]([C@H](N2C1)C4=CC=C(C=C4)C#N)C(=O)N(C3=O)CC5=CC=C(C=C5)Br
InChI: InChI=1S/C23H20BrN3O2/c24-17-9-5-15(6-10-17)13-27-22(28)19-18-2-1-11-26(18)21(20(19)23(27)29)16-7-3-14(12-25)4-8-16/h3-10,18-21H,1-2,11,13H2/t18-,19+,20+,21-/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)NC(=O)OCC=C)CSC4=CC=CC=C4
InChI: InChI=1S/C29H31NO5S/c1-3-17-33-29(32)30-24-15-13-23(14-16-24)28-34-26(19-36-25-7-5-4-6-8-25)20(2)27(35-28)22-11-9-21(18-31)10-12-22/h3-16,20,26-28,31H,1,17-19H2,2H3,(H,30,32)/t20-,26+,27+,28+/m0/s1
SMILES: CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)O[C@@H]3CCO[C@@H]([C@H]3OP(C4=CC(=CC(=C4)C)C)C5=CC(=CC(=C5)C)C)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C
InChI: InChI=1S/C57H60O4P2/c1-39-26-40(2)31-50(30-39)62(51-32-41(3)27-42(4)33-51)60-54-24-25-58-55(56(54)61-63(52-34-43(5)28-44(6)35-52)53-36-45(7)29-46(8)37-53)38-59-57(47-18-12-9-13-19-47,48-20-14-10-15-21-48)49-22-16-11-17-23-49/h9-23,26-37,54-56H,24-25,38H2,1-8H3/t54-,55-,56+/m1/s1
SMILES: C1CN(CCN1C[C@@H]2C[C@H]3C[C@H]2C=C3)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C19H23F3N2/c20-19(21,22)17-2-1-3-18(12-17)24-8-6-23(7-9-24)13-16-11-14-4-5-15(16)10-14/h1-5,12,14-16H,6-11,13H2/t14-,15-,16+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H](C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=CN4)Br)CNC(=O)C5=CC(=CN5)Br.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C22H24Br2N10O2.2C2HF3O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15;2*3-2(4,5)1(6)7/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34);2*(H,6,7)/t9-,12-,17-;;/m1../s1
SMILES: CCCCCCCCCCOCCOCCOCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C28H54O13S/c1-2-3-4-5-6-7-8-9-10-36-11-12-37-13-14-38-15-16-42-28-25(35)23(33)26(20(18-30)40-28)41-27-24(34)22(32)21(31)19(17-29)39-27/h19-35H,2-18H2,1H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28+/m1/s1
SMILES: C/C(=C\COC(=O)C)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)OC(=O)C)(C)C)C
InChI: InChI=1S/C24H40O4/c1-17(12-16-27-18(2)25)9-10-21-23(6)14-8-13-22(4,5)20(23)11-15-24(21,7)28-19(3)26/h12,20-21H,8-11,13-16H2,1-7H3/b17-12+/t20-,21+,23-,24+/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OCC6=CC=CC=C6)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@H](CO7)OC(O8)(C)C)O
InChI: InChI=1S/C45H66O7/c1-39(2)21-23-45(38(47)49-26-28-13-11-10-12-14-28)24-22-43(8)29(30(45)25-39)15-16-33-42(7)19-18-34(40(3,4)32(42)17-20-44(33,43)9)50-37-35(46)36-31(27-48-37)51-41(5,6)52-36/h10-15,30-37,46H,16-27H2,1-9H3/t30-,31-,32-,33+,34-,35+,36-,37-,42-,43+,44+,45-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3CCCCCC3)[C@@]4([NH2+]1)C5=C(C=CC(=C5)F)NC4=O)O
InChI: InChI=1S/C22H26FN3O4/c1-11(27)18-16-17(20(29)26(19(16)28)13-6-4-2-3-5-7-13)22(25-18)14-10-12(23)8-9-15(14)24-21(22)30/h8-11,13,16-18,25,27H,2-7H2,1H3,(H,24,30)/p+1/t11-,16+,17+,18-,22+/m1/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)SC6=CC7=CC=CC=C7C=C6)OCC=C
InChI: InChI=1S/C47H54N2O7S/c1-3-26-53-47-43(57-37-22-20-33-16-8-9-17-34(33)27-37)30-41(49-54-31-32-14-6-5-7-15-32)39-28-35(18-10-12-24-50)38(19-11-13-25-51)44(45(39)47)40-29-36(21-23-42(40)56-47)55-46(52)48-4-2/h3,5-9,14-17,20-23,27-29,35,38,43-45,50-51H,1,4,10-13,18-19,24-26,30-31H2,2H3,(H,48,52)/t35-,38+,43-,44+,45+,47+/m0/s1
SMILES: CC1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OC([C@H]([C@@H]3N=C(NC#N)NC4=CC=C(C=C4)Cl)O)(C)C
InChI: InChI=1S/C25H30ClN5O4S/c1-16-10-12-31(13-11-16)36(33,34)19-8-9-21-20(14-19)22(23(32)25(2,3)35-21)30-24(28-15-27)29-18-6-4-17(26)5-7-18/h4-9,14,16,22-23,32H,10-13H2,1-3H3,(H2,28,29,30)/t22-,23+/m1/s1
SMILES: CC[C@H]1/C=C\CCC[C@H]2[C@H](O1)CO[C@H](O2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C19H26O4/c1-3-15-7-5-4-6-8-17-18(22-15)13-21-19(23-17)14-9-11-16(20-2)12-10-14/h5,7,9-12,15,17-19H,3-4,6,8,13H2,1-2H3/b7-5-/t15-,17-,18+,19+/m0/s1
SMILES: CC(C)OP(=O)([C@@H]1C=C[C@@H]([C@@H](O1)CO)N2C=CC(=NC2=O)N)OC(C)C
InChI: InChI=1S/C16H26N3O6P/c1-10(2)24-26(22,25-11(3)4)15-6-5-12(13(9-20)23-15)19-8-7-14(17)18-16(19)21/h5-8,10-13,15,20H,9H2,1-4H3,(H2,17,18,21)/t12-,13-,15+/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)N/N=C\3/C[C@H]4[C@@H]3CC=C4
InChI: InChI=1S/C25H28N2O2/c1-25(2,3)20-11-13-21(14-12-20)29-16-17-7-9-18(10-8-17)24(28)27-26-23-15-19-5-4-6-22(19)23/h4-5,7-14,19,22H,6,15-16H2,1-3H3,(H,27,28)/b26-23-/t19-,22-/m0/s1
SMILES: CCOCCOC(=O)C(C)C1=CC2=C(C=C1)C(=O)[C@@H]3CCCC[C@H]3CS2
InChI: InChI=1S/C21H28O4S/c1-3-24-10-11-25-21(23)14(2)15-8-9-18-19(12-15)26-13-16-6-4-5-7-17(16)20(18)22/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3/t14?,16-,17+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NCCC3=CCCCC3
InChI: InChI=1S/C22H33N3O5/c1-15-8-6-7-12-22(15)20(28)25(21(29)24-22)14-18(26)30-16(2)19(27)23-13-11-17-9-4-3-5-10-17/h9,15-16H,3-8,10-14H2,1-2H3,(H,23,27)(H,24,29)/t15-,16+,22-/m1/s1
SMILES: C1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)[C@@H]3C[C@H]3C4=CC=CS4
InChI: InChI=1S/C22H27NO2S/c24-22(20-16-19(20)21-6-4-15-26-21)17-7-9-18(10-8-17)25-14-5-13-23-11-2-1-3-12-23/h4,6-10,15,19-20H,1-3,5,11-14,16H2/t19-,20-/m1/s1
SMILES: C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18-,19+/m1/s1
SMILES: C[C@@]12CC[C@@]34CCC([C@@H]([C@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC(C(=O)C6(C)C)(F)F)C)C)OC4)(C)C
InChI: InChI=1S/C30H46F2O2/c1-24(2)12-14-29-15-13-27(6)18(21(29)22(24)34-17-29)8-9-20-26(5)16-30(31,32)23(33)25(3,4)19(26)10-11-28(20,27)7/h18-22H,8-17H2,1-7H3/t18-,19+,20-,21-,22-,26+,27-,28-,29-/m1/s1
SMILES: COC(=O)C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C37H39NO8/c1-41-37(40)35(39)38-36-34(45-25-30-20-12-5-13-21-30)33(44-24-29-18-10-4-11-19-29)32(43-23-28-16-8-3-9-17-28)31(46-36)26-42-22-27-14-6-2-7-15-27/h2-21,31-34,36H,22-26H2,1H3,(H,38,39)/t31-,32-,33+,34-,36-/m1/s1
SMILES: C[C@H]([C@]1(CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C)O)O
InChI: InChI=1S/C22H28N2O5/c1-13(25)22(27)12-24-9-7-15(22)10-20(24)21(29-14(2)26)17-6-8-23-19-5-4-16(28-3)11-18(17)19/h4-6,8,11,13,15,20-21,25,27H,7,9-10,12H2,1-3H3/t13-,15+,20-,21+,22+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]2[C@@H](O1)N3C=CC(=O)N=C3O2)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H28N2O6Si/c1-22(2,3)31(4,5)27-13-15-17(29-20(26)14-9-7-6-8-10-14)18-19(28-15)24-12-11-16(25)23-21(24)30-18/h6-12,15,17-19H,13H2,1-5H3/t15-,17-,18+,19-/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@@H](CC2=CC=CS2)C(=O)N)NC(=O)C3=CC=CO3)O)O
InChI: InChI=1S/C19H21N3O6S/c20-17(25)13(9-11-3-2-6-29-11)22-18(26)10-7-12(16(24)14(23)8-10)21-19(27)15-4-1-5-28-15/h1-7,12-14,16,23-24H,8-9H2,(H2,20,25)(H,21,27)(H,22,26)/t12-,13+,14-,16-/m1/s1
SMILES: CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2([C@@H]([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)O)C)O)O
InChI: InChI=1S/C23H32O7/c1-11-5-12(25)6-16(26)18(11)20(28)30-17-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(17,22)29/h5-6,13-15,17,19,24-27,29H,7-10H2,1-4H3/t13-,14+,15-,17-,19+,22-,23+/m1/s1
SMILES: CC(CO)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C22H36O3/c1-13(12-23)16-4-5-17-20-18(7-9-22(16,17)3)21(2)8-6-15(24)10-14(21)11-19(20)25/h13-14,16-20,23,25H,4-12H2,1-3H3/t13?,14-,16-,17?,18?,19-,20?,21+,22-/m1/s1
SMILES: CC1=CC(=C(N1C2CC2)C)C(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C19H22N2O3/c1-11-9-16(12(2)21(11)13-7-8-13)17(22)10-20-18(23)14-5-3-4-6-15(14)19(20)24/h3-4,9,13-15H,5-8,10H2,1-2H3/t14-,15-/m0/s1
SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=C(C=C(C=C2)N3C[C@@H]4[C@H](C3)C4C=O)F
InChI: InChI=1S/C18H20FN3O4/c1-10(24)20-5-12-6-22(18(25)26-12)17-3-2-11(4-16(17)19)21-7-13-14(8-21)15(13)9-23/h2-4,9,12-15H,5-8H2,1H3,(H,20,24)/t12-,13-,14+,15?/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+]CCC4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/p+1/t18-,19+,20-,23-,25-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@@]5(C1=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)O
InChI: InChI=1S/C51H46N6O10/c1-30(2)41(47(61)65-3)52-50(64)56-38-25-20-31(13-12-26-55-39-19-11-10-18-37(39)53-54-55)29-36(38)51(49(56)63)40(46(59)60)43-48(62)67-44(33-16-8-5-9-17-33)42(32-14-6-4-7-15-32)57(43)45(51)34-21-23-35(24-22-34)66-28-27-58/h4-11,14-25,29-30,40-45,58H,26-28H2,1-3H3,(H,52,64)(H,59,60)/t40-,41+,42-,43-,44+,45+,51-/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=N2)NC3=C(C=CC(=C3)F)F
InChI: InChI=1S/C11H10F2N2O2S2/c12-6-1-2-7(13)8(3-6)14-11-15-9-4-19(16,17)5-10(9)18-11/h1-3,9-10H,4-5H2,(H,14,15)/t9-,10+/m0/s1
SMILES: CC1=CC(=CC=C1)NC(=O)[C@@H]2[C@H](C2(Cl)Cl)C3=CC=CC=C3
InChI: InChI=1S/C17H15Cl2NO/c1-11-6-5-9-13(10-11)20-16(21)15-14(17(15,18)19)12-7-3-2-4-8-12/h2-10,14-15H,1H3,(H,20,21)/t14-,15+/m1/s1
SMILES: C[Si](C)(C)CCOCO[C@H]1[C@H]2[C@@H](C=C([C@H]1OCOCC[Si](C)(C)C)Br)OC3(O2)CCCCC3
InChI: InChI=1S/C24H45BrO6Si2/c1-32(2,3)14-12-26-17-28-21-19(25)16-20-22(31-24(30-20)10-8-7-9-11-24)23(21)29-18-27-13-15-33(4,5)6/h16,20-23H,7-15,17-18H2,1-6H3/t20-,21-,22-,23-/m1/s1
SMILES: CC[C@@]1([C@@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)O)C(=O)N(C2=O)CC)C(=O)OCC
InChI: InChI=1S/C19H24N2O5/c1-4-19(18(25)26-6-3)14-13(16(23)21(5-2)17(14)24)15(20-19)11-7-9-12(22)10-8-11/h7-10,13-15,20,22H,4-6H2,1-3H3/t13-,14+,15-,19+/m0/s1
SMILES: COC1=CC2=C(C=C1)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C22H17NO8S/c1-29-16-9-12-18-19(13-16)30-21(14-5-3-2-4-6-14)22(20(18)24)31-32(27,28)17-10-7-15(8-11-17)23(25)26/h2-13,21-22H,1H3/t21-,22+/m1/s1
SMILES: C[C@@H]([C@@H]1[C@H](O1)CO)[C@H](/C=C/C2=CC=CC=C2)OC
InChI: InChI=1S/C15H20O3/c1-11(15-14(10-16)18-15)13(17-2)9-8-12-6-4-3-5-7-12/h3-9,11,13-16H,10H2,1-2H3/b9-8+/t11-,13+,14-,15-/m1/s1
SMILES: C[C@]12CC(=O)[C@@H](C([C@@H]1CC[C@@H]3[C@@H]2CCCC3)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H42O2Si/c1-21(2,3)26(7,8)25-20-18(24)15-23(6)17-12-10-9-11-16(17)13-14-19(23)22(20,4)5/h16-17,19-20H,9-15H2,1-8H3/t16-,17+,19+,20+,23-/m1/s1
SMILES: CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C15H16N2O5S2/c1-9(18)5-23-15-16-11-6-24(19,20)7-12(11)17(15)10-2-3-13-14(4-10)22-8-21-13/h2-4,11-12H,5-8H2,1H3/t11-,12-/m0/s1
SMILES: CSC1=CC=C(C=C1)NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)N
InChI: InChI=1S/C24H28F3N5O3S/c1-36-16-9-7-15(8-10-16)30-23(35)32-20-5-3-2-4-19(20)31-21(33)13-29-22(34)17-12-14(24(25,26)27)6-11-18(17)28/h6-12,19-20H,2-5,13,28H2,1H3,(H,29,34)(H,31,33)(H2,30,32,35)/t19-,20+/m0/s1
SMILES: [H][C@]1([C@@]([C@H](N2C(=O)C=CC(=C2S1)C(=O)OCC)C(=O)OCC)([2H])C)[2H]
InChI: InChI=1S/C15H19NO5S/c1-4-20-14(18)10-6-7-11(17)16-12(15(19)21-5-2)9(3)8-22-13(10)16/h6-7,9,12H,4-5,8H2,1-3H3/t9-,12+/m1/s1/i8D,9D/t8-,9-,12+
SMILES: CC(=O)CCCC(=O)N(CC1=COC=C1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C28H34N2O9/c1-16(33)4-3-5-23(34)30(13-17-6-9-38-15-17)21-12-20(28(36)29-7-8-31)24-19-10-18(14-32)11-22(37-2)26(19)39-27(24)25(21)35/h6,9-12,15,21,24-25,27,31-32,35H,3-5,7-8,13-14H2,1-2H3,(H,29,36)/t21-,24+,25+,27+/m1/s1