EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C3=CC=CC=C3NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-]
InChI: InChI=1S/C25H26FN3O4/c26-17-9-11-18(12-10-17)28-13-15-29(16-14-28)24(31)21-7-3-4-8-22(21)27-23(30)19-5-1-2-6-20(19)25(32)33/h1-4,7-12,19-20H,5-6,13-16H2,(H,27,30)(H,32,33)/p-1/t19-,20-/m0/s1
SMILES: CC1([C@H]2C[C@@H]([C@@H]([C@@H]1C2)NC(=O)C3=CSC4=CC=CC=C43)C/C=C\CCCC(=O)O)C
InChI: InChI=1S/C25H31NO3S/c1-25(2)17-13-16(9-5-3-4-6-12-22(27)28)23(20(25)14-17)26-24(29)19-15-30-21-11-8-7-10-18(19)21/h3,5,7-8,10-11,15-17,20,23H,4,6,9,12-14H2,1-2H3,(H,26,29)(H,27,28)/b5-3-/t16-,17-,20-,23-/m0/s1
SMILES: CCCN1C[C@@H]([C@H]([C@H](C1)O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)NCC4=CC=CC=C4
InChI: InChI=1S/C29H37N3O/c1-2-18-31-22-27(30-19-24-12-6-3-7-13-24)29(28(33)23-31)32(20-25-14-8-4-9-15-25)21-26-16-10-5-11-17-26/h3-17,27-30,33H,2,18-23H2,1H3/t27-,28-,29+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]1(CN([C@]2(C3)C#N)NC(=O)CC4=CC=CC=C4)C
InChI: InChI=1S/C19H23N3O/c1-17-13-22(21-16(23)10-14-6-4-3-5-7-14)19(12-20)11-15(17)8-9-18(17,19)2/h3-7,15H,8-11,13H2,1-2H3,(H,21,23)/t15-,17+,18-,19+/m0/s1
SMILES: CCCC1=C([C@H](C2=C(N1)C[C@H]([C@H](C2=O)C(=O)OCC)C3=CC=CS3)C4=CC(=CC=C4)F)C(=O)OCC
InChI: InChI=1S/C28H30FNO5S/c1-4-9-19-25(28(33)35-6-3)22(16-10-7-11-17(29)14-16)24-20(30-19)15-18(21-12-8-13-36-21)23(26(24)31)27(32)34-5-2/h7-8,10-14,18,22-23,30H,4-6,9,15H2,1-3H3/t18-,22-,23+/m0/s1
SMILES: CC(C)[C@@]1(C(=O)N2[C@@H]3[C@](C=C2C(=O)N1C)(C4=CC=CC=C4N3)C56[C@@H]([C@@]7(C(=O)N([C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CO)C)O)O)SSC
InChI: InChI=1S/C33H36N6O7S2/c1-16(2)33(48-47-5)29(45)38-21(23(41)37(33)4)14-30(17-10-6-8-12-19(17)34-26(30)38)31-18-11-7-9-13-20(18)35-27(31)39-24(42)22(15-40)36(3)28(44)32(39,46)25(31)43/h6-14,16,22,25-27,34-35,40,43,46H,15H2,1-5H3/t22-,25-,26+,27-,30-,31?,32-,33-/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)OCC(F)(F)F
InChI: InChI=1S/C18H22F3NO3/c1-12(13-7-3-2-4-8-13)22-16(23)14-9-5-6-10-15(14)17(24)25-11-18(19,20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,22,23)/t12-,14+,15-/m0/s1
SMILES: C1CCN(CC1)[C@]23[C@@H](CCCNC2=O)C4=C(O3)C5=CC=CC=C5C(=C4)O
InChI: InChI=1S/C21H24N2O3/c24-18-13-16-17-9-6-10-22-20(25)21(17,23-11-4-1-5-12-23)26-19(16)15-8-3-2-7-14(15)18/h2-3,7-8,13,17,24H,1,4-6,9-12H2,(H,22,25)/t17-,21-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C(=O)C=C5[C@@H]6C[C@@](CC[C@@]6(CC[C@]5([C@@]4(CCC3C2(C)C)C)C)C)(C)C(=O)OC)C)I)OC(=O)C)OC(=O)C
InChI: InChI=1S/C41H61IO9/c1-22-31(49-23(2)43)32(50-24(3)44)30(42)34(48-22)51-29-13-14-39(8)28(36(29,4)5)12-15-41(10)33(39)27(45)20-25-26-21-38(7,35(46)47-11)17-16-37(26,6)18-19-40(25,41)9/h20,22,26,28-34H,12-19,21H2,1-11H3/t22-,26-,28?,29-,30+,31-,32-,33+,34-,37+,38-,39-,40+,41+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@H]([C@@H](C3=CC4=C(C=C23)OCO4)O)C(=O)OC)C(=O)OC
InChI: InChI=1S/C24H26O10/c1-28-16-6-11(7-17(29-2)22(16)30-3)18-12-8-14-15(34-10-33-14)9-13(12)21(25)20(24(27)32-5)19(18)23(26)31-4/h6-9,18-21,25H,10H2,1-5H3/t18-,19-,20-,21-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)CCC2=CC=CC=C2)C(C)C
InChI: InChI=1S/C19H28O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17-,18-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@H]3[C@@H]([C@@H]1C(=O)O2)OC(O3)(C)C
InChI: InChI=1S/C12H16O6/c1-5(13)15-6-4-7-9-10(8(6)11(14)16-7)18-12(2,3)17-9/h6-10H,4H2,1-3H3/t6-,7-,8+,9-,10+/m0/s1
SMILES: CC(=O)OC/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/CO)C(=C)C(=O)O2
InChI: InChI=1S/C17H22O5/c1-11-15-7-6-13(9-18)4-3-5-14(10-21-12(2)19)8-16(15)22-17(11)20/h4,8,15-16,18H,1,3,5-7,9-10H2,2H3/b13-4-,14-8-/t15-,16+/m0/s1
SMILES: CC/C=C\C[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@H](C[C@H]2OC(=O)C)O
InChI: InChI=1S/C22H32O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h4-5,7-8,13-14,17-21,24H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)N2C[C@H]([C@H](C2)C=C)C
InChI: InChI=1S/C17H31NO/c1-6-14-11-18(10-13(14)3)17(4,5)15-8-7-12(2)9-16(15)19/h6,12-16,19H,1,7-11H2,2-5H3/t12-,13-,14+,15-,16-/m1/s1
SMILES: CC(=C1[C@@H]2C=C[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C18H16FNO2/c1-9(2)14-12-7-8-13(14)16-15(12)17(21)20(18(16)22)11-5-3-10(19)4-6-11/h3-8,12-13,15-16H,1-2H3/t12-,13+,15-,16-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=CC=C4)O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C38H28BrClFN3O5/c39-22-6-14-26(15-7-22)43-34(46)29-17-16-28-30(32(29)36(43)48)19-31-35(47)44(42-25-12-10-24(41)11-13-25)37(49)38(31,21-4-8-23(40)9-5-21)33(28)20-2-1-3-27(45)18-20/h1-16,18,29-33,42,45H,17,19H2/t29-,30+,31-,32-,33-,38+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@H](C)OC(=O)C)CN(C)[C@H](C)[C@H](C4=CC=CC=C4)O
InChI: InChI=1S/C34H42N2O7/c1-21-30(19-36(5)22(2)31(39)26-10-7-6-8-11-26)42-34(43-32(21)27-16-14-25(20-37)15-17-27)28-12-9-13-29(18-28)35-33(40)23(3)41-24(4)38/h6-18,21-23,30-32,34,37,39H,19-20H2,1-5H3,(H,35,40)/t21-,22+,23-,30+,31+,32+,34+/m0/s1
SMILES: C1C[C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)NC3=C(C=C(C=C3)Cl)F)C(=O)O
InChI: InChI=1S/C14H13ClFNO4/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-2,5,9-12H,3-4H2,(H,17,18)(H,19,20)/t9-,10+,11+,12-/m1/s1
SMILES: C1CN2[C@@H]([C@@H]3[C@@H](N2C1)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)Br
InChI: InChI=1S/C20H18BrN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18-/m1/s1
SMILES: CC(CCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O)O
InChI: InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/t14?,15-,16+,17+,18-,19+/m0/s1
SMILES: C[C@H]1CCC[C@H]1OC(=O)C2=C(NC(=O)N[C@H]2C3=CC=CC=C3OC)C
InChI: InChI=1S/C19H24N2O4/c1-11-7-6-10-14(11)25-18(22)16-12(2)20-19(23)21-17(16)13-8-4-5-9-15(13)24-3/h4-5,8-9,11,14,17H,6-7,10H2,1-3H3,(H2,20,21,23)/t11-,14+,17-/m0/s1
SMILES: CC[NH+](CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)CC(=O)NC2=CC(=CC=C2)OC
InChI: InChI=1S/C17H24ClN3O5S/c1-3-21(8-16(22)19-12-5-4-6-13(7-12)26-2)9-17(23)20-15-11-27(24,25)10-14(15)18/h4-7,14-15H,3,8-11H2,1-2H3,(H,19,22)(H,20,23)/p+1/t14-,15-/m0/s1
SMILES: CC1=CC=C(C=C1)OC(=O)/C=C\C2[C@@]([C@@]2(C#N)C(F)(F)F)(C#N)C(F)(F)F
InChI: InChI=1S/C17H10F6N2O2/c1-10-2-4-11(5-3-10)27-13(26)7-6-12-14(8-24,16(18,19)20)15(12,9-25)17(21,22)23/h2-7,12H,1H3/b7-6-/t12?,14-,15+
SMILES: C[C@H]1C[C@@H]1[C@H](C)C[C@H]([C@]2(CO2)[C@H]3CC[C@@H]4[C@@]3([C@@H](CC5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C)O
InChI: InChI=1S/C29H48O5/c1-15-9-19(15)16(2)10-25(33)29(14-34-29)23-6-5-20-26-21(13-24(32)28(20,23)4)27(3)8-7-18(30)11-17(27)12-22(26)31/h15-26,30-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21?,22+,23-,24+,25+,26-,27-,28-,29-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCNC(=O)N)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCC9=CC(=C(C=C9C8)OC)OC
InChI: InChI=1S/C54H53N5O12/c1-66-26-27-70-53(65)58-41-20-19-33(12-11-22-56-52(55)64)28-40(41)54(51(58)63)44(49(61)57-23-21-36-30-42(67-2)43(68-3)31-38(36)32-57)46-50(62)71-47(35-15-8-5-9-16-35)45(34-13-6-4-7-14-34)59(46)48(54)37-17-10-18-39(29-37)69-25-24-60/h4-10,13-20,28-31,44-48,60H,21-27,32H2,1-3H3,(H3,55,56,64)/t44-,45-,46-,47+,48+,54-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C(=C(C(F)F)OC(=O)C)C[C@]34C)C
InChI: InChI=1S/C25H32F2O5/c1-13(28)31-21-8-7-18-16-6-5-15-11-20(30)17(22(23(26)27)32-14(2)29)12-25(15,4)19(16)9-10-24(18,21)3/h11,16,18-19,21,23H,5-10,12H2,1-4H3/t16-,18-,19-,21-,24-,25-/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)[C@H]2CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OCCN7CC7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C47H60N4O9S/c1-4-27-58-47-44(50(3)61(55,56)38-19-16-36(17-20-38)48-33(2)54)31-42(49-59-32-34-12-6-5-7-13-34)40-29-35(14-8-10-25-52)39(15-9-11-26-53)45(46(40)47)41-30-37(18-21-43(41)60-47)57-28-24-51-22-23-51/h4-7,12-13,16-21,29-30,35,39,44-46,52-53H,1,8-11,14-15,22-28,31-32H2,2-3H3,(H,48,54)/t35-,39+,44-,45+,46+,47+/m0/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C
InChI: InChI=1S/C22H23Cl2NO/c1-22(2)18(13-19(23)24)20(22)21(26)25(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-13,18,20H,14-15H2,1-2H3/t18-,20-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCC#N)O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C50H62N5O14PSi/c1-32-28-54(47(58)52-45(32)56)43-26-39(41(66-43)30-63-50(34-14-11-10-12-15-34,35-16-20-37(61-6)21-17-35)36-18-22-38(62-7)23-19-36)68-70(60,64-25-13-24-51)65-31-42-40(69-71(8,9)49(3,4)5)27-44(67-42)55-29-33(2)46(57)53-48(55)59/h10-12,14-23,28-29,39-44H,13,25-27,30-31H2,1-9H3,(H,52,56,58)(H,53,57,59)/t39-,40-,41+,42+,43+,44+,70?/m0/s1
SMILES: COC1=C(C=C(C=C1)Cl)N2[C@@H]3CS(=O)(=O)C[C@@H]3NC2=S
InChI: InChI=1S/C12H13ClN2O3S2/c1-18-11-3-2-7(13)4-9(11)15-10-6-20(16,17)5-8(10)14-12(15)19/h2-4,8,10H,5-6H2,1H3,(H,14,19)/t8-,10+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](N3[C@@H](C2(C#N)C#N)C=CC4=C3C=CC(=C4)[N+](=O)[O-])C(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H18N4O3/c28-16-27(17-29)23-14-11-20-15-21(31(33)34)12-13-22(20)30(23)25(24(27)18-7-3-1-4-8-18)26(32)19-9-5-2-6-10-19/h1-15,23-25H/t23-,24-,25+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)N2[C@H]3CC[NH+](C[C@H]3C4=C2C=CC(=C4)C)C
InChI: InChI=1S/C21H24N2O/c1-14-4-7-16(8-5-14)21(24)23-19-9-6-15(2)12-17(19)18-13-22(3)11-10-20(18)23/h4-9,12,18,20H,10-11,13H2,1-3H3/p+1/t18-,20-/m0/s1
SMILES: CN(CC(=O)NC1=CC=CC2=CC=CC=C21)C(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C24H27N3O4/c1-26(15-21(28)25-20-12-6-8-16-7-2-3-9-17(16)20)22(29)13-14-27-23(30)18-10-4-5-11-19(18)24(27)31/h2-3,6-9,12,18-19H,4-5,10-11,13-15H2,1H3,(H,25,28)/t18-,19+
SMILES: C[C@@H]1[C@@H]2[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C(=O)N2[C@@H](CC1=O)C5=CC=CO5)C(=O)NCCC(C)C
InChI: InChI=1S/C23H28N2O5/c1-12(2)7-9-24-21(27)18-17-6-8-23(30-17)19(18)22(28)25-14(16-5-4-10-29-16)11-15(26)13(3)20(23)25/h4-6,8,10,12-14,17-20H,7,9,11H2,1-3H3,(H,24,27)/t13-,14-,17+,18-,19+,20+,23-/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=C(C=C3)O)C(=O)[O-]
InChI: InChI=1S/C15H15NO4/c17-11-5-3-10(4-6-11)16-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13,17H,7H2,(H,16,18)(H,19,20)/p-1/t8-,9+,12-,13+/m1/s1
SMILES: COC1=CC(=CC(=C1OC(=O)COC2=CC=CC=C2)OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@@H](C5=CC6=C(C=C35)OCO6)O
InChI: InChI=1S/C29H26O10/c1-33-22-8-15(9-23(34-2)28(22)39-24(30)13-35-16-6-4-3-5-7-16)25-17-10-20-21(38-14-37-20)11-18(17)27(31)19-12-36-29(32)26(19)25/h3-11,19,25-27,31H,12-14H2,1-2H3/t19-,25+,26-,27+/m0/s1
SMILES: C/C=C/C(=O)N1[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC1=O)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C26H39NO10/c1-11-12-15(28)27-16-18(36-22(31)26(8,9)10)17(35-21(30)25(5,6)7)14(34-19(16)37-23(27)32)13-33-20(29)24(2,3)4/h11-12,14,16-19H,13H2,1-10H3/b12-11+/t14-,16-,17-,18-,19-/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,22+,23+,24-/m1/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=NC=CS3)C(=O)OC
InChI: InChI=1S/C20H18N4O4S2/c1-11-5-3-4-6-12(11)15-13(9-21)18(24-17(26)16(15)19(27)28-2)30-10-14(25)23-20-22-7-8-29-20/h3-8,15-16H,10H2,1-2H3,(H,24,26)(H,22,23,25)/t15-,16-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC(=O)N4)C)C
InChI: InChI=1S/C21H31NO3/c1-13(23)25-15-8-10-20(2)14(12-15)4-5-16-17(20)9-11-21(3)18(16)6-7-19(24)22-21/h4,15-18H,5-12H2,1-3H3,(H,22,24)/t15-,16+,17-,18-,20-,21-/m0/s1
SMILES: CC12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC(=C(C=C6)Cl)C(F)(F)F
InChI: InChI=1S/C26H17ClF3NO2/c1-25-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)25)21-22(25)24(33)31(23(21)32)13-10-11-19(27)18(12-13)26(28,29)30/h2-12,20-22H,1H3/t20?,21-,22+,25?/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C19H23NO4S/c1-2-24-19(23)15-13-9-5-6-10-14(13)25-18(15)20-16(21)11-7-3-4-8-12(11)17(20)22/h11-12H,2-10H2,1H3/t11-,12+
SMILES: CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C(F)(F)F)O)N)O
InChI: InChI=1S/C27H26F3NO10/c1-9(32)26(38)7-11-17(14(8-26)40-15-6-12(31)22(35)25(41-15)27(28,29)30)24(37)19-18(21(11)34)20(33)10-4-3-5-13(39-2)16(10)23(19)36/h3-5,12,14-15,22,25,34-35,37-38H,6-8,31H2,1-2H3/t12-,14-,15+,22-,25-,26-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=CC(=C3Cl)Cl)C4=CC=C(C=C4)OCC#N
InChI: InChI=1S/C20H16Cl2N2O/c21-17-9-8-16-14-2-1-3-15(14)19(24-20(16)18(17)22)12-4-6-13(7-5-12)25-11-10-23/h1-2,4-9,14-15,19,24H,3,11H2/t14-,15+,19-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCOC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C27H47N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36-27(35)29-22-17-18-30(26(34)28-22)25-24(33)23(32)21(20-31)37-25/h17-18,21,23-25,31-33H,2-16,19-20H2,1H3,(H,28,29,34,35)/t21-,23-,24+,25-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI: InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35-,36?,40-/m1/s1
SMILES: C1C[C@H]2C[C@H](N([C@H]2C1)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)O[C@H]4CCOC4)O)C(F)(F)F
InChI: InChI=1S/C27H37F3N4O6/c28-27(29,30)23-12-17-7-4-8-21(17)34(23)14-22(35)19(11-16-5-2-1-3-6-16)32-25(37)20(13-24(31)36)33-26(38)40-18-9-10-39-15-18/h1-3,5-6,17-23,35H,4,7-15H2,(H2,31,36)(H,32,37)(H,33,38)/t17-,18-,19-,20-,21-,22+,23-/m0/s1
SMILES: CCCCCCCNC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)OC(=O)NCCCCCCC)O2)C)C=C1
InChI: InChI=1S/C32H49N3O5/c1-4-6-8-10-12-19-33-30(36)38-25-16-17-32-18-21-35(3)23-24-14-15-26(29(28(24)32)40-27(32)22-25)39-31(37)34-20-13-11-9-7-5-2/h14-17,25,27H,4-13,18-23H2,1-3H3,(H,33,36)(H,34,37)/t25-,27-,32-/m0/s1
SMILES: CC[C@@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NC2=CC=C(C=C2)C(=O)O
InChI: InChI=1S/C19H23NO5/c1-3-12(2)25-19(24)16-7-5-4-6-15(16)17(21)20-14-10-8-13(9-11-14)18(22)23/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)/t12-,15+,16-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC(=CC=C4)Cl
InChI: InChI=1S/C19H16ClN5O4/c1-29-14-7-5-13(6-8-14)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-4-2-3-11(20)9-12/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m1/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(CCC3=CC=CC=C3C(=O)N(CCO)C(C)(C)C)O
InChI: InChI=1S/C31H51N3O4/c1-30(2,3)32-28(37)27-19-23-12-7-8-13-24(23)20-33(27)21-25(36)16-15-22-11-9-10-14-26(22)29(38)34(17-18-35)31(4,5)6/h9-11,14,23-25,27,35-36H,7-8,12-13,15-21H2,1-6H3,(H,32,37)/t23-,24+,25?,27-/m0/s1
SMILES: CCS[C@H]1[C@H]2[C@@H]([C@H]([C@@H](O1)C)O)OC3(O2)CCCCC3(OC)OC
InChI: InChI=1S/C16H28O6S/c1-5-23-14-13-12(11(17)10(2)20-14)21-16(22-13)9-7-6-8-15(16,18-3)19-4/h10-14,17H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,16?/m0/s1
SMILES: CCCC1=CC2=C(N1CC3=CC=C(C=C3)OC)C([C@H]4[C@@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(C)C(=O)OC)C
InChI: InChI=1S/C31H36N2O4/c1-6-10-23-17-25-27-26(20(2)28(25)32(23)18-21-13-15-24(36-4)16-14-21)19-33(31(27,3)30(35)37-5)29(34)22-11-8-7-9-12-22/h7-9,11-17,20,26-27H,6,10,18-19H2,1-5H3/t20?,26-,27+,31+/m0/s1
SMILES: C[C@]1\2CC[C@@H]3[C@H]([C@@H]1CC/C2=N\NC(=S)N)CC[C@@H]4[C@@]3(CC=CC4)C
InChI: InChI=1S/C20H31N3S/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-23-18(21)24)20(15,2)12-10-16(14)19/h3-4,13-16H,5-12H2,1-2H3,(H3,21,23,24)/b22-17+/t13-,14+,15+,16-,19+,20+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC(=C(C(=C6)Cl)O)OC)C(=O)C(=CC5=O)C)Cl
InChI: InChI=1S/C31H25Cl2NO6/c1-13-4-5-16(11-21(13)32)34-30(38)18-7-6-17-19(26(18)31(34)39)12-20-23(35)8-14(2)28(36)27(20)25(17)15-9-22(33)29(37)24(10-15)40-3/h4-6,8-11,18-19,25-26,37H,7,12H2,1-3H3/t18-,19+,25-,26-/m0/s1
SMILES: CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OCC5=CC(=C(C(=C5)O)O)C(=O)O)/C6=CSC(=N6)N)SC3)C(=O)O)C(=O)O
InChI: InChI=1S/C28H23N9O11S3/c1-9-2-15(37-28(30-9)33-20(34-37)26(46)47)49-6-11-7-50-23-17(22(41)36(23)18(11)25(44)45)32-21(40)16(13-8-51-27(29)31-13)35-48-5-10-3-12(24(42)43)19(39)14(38)4-10/h2-4,8,17,23,38-39H,5-7H2,1H3,(H2,29,31)(H,32,40)(H,42,43)(H,44,45)(H,46,47)/b35-16-/t17-,23-/m1/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)F)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C33H44FO11P/c1-31(2,3)28(35)39-20-23-25(41-29(36)32(4,5)6)26(42-30(37)33(7,8)9)24(34)27(40-23)45-46(38,43-21-16-12-10-13-17-21)44-22-18-14-11-15-19-22/h10-19,23-27H,20H2,1-9H3/t23-,24-,25+,26-,27+/m1/s1
SMILES: C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)C1CC([C@@H](C2)O)(C)C)C
InChI: InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)17-23(31)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24+,25+,26+,27-,28+,30-,32+,33+,34-,35-,36-/m1/s1
SMILES: C[C@H]1[C@@H]([C@](C[C@H]([C@@]2(C(CC[C@@]13C2C(=O)CC3)C)C)OC(=O)CC(=O)OC)(C)C=C)O
InChI: InChI=1S/C24H36O6/c1-7-22(4)13-17(30-19(27)12-18(26)29-6)23(5)14(2)8-10-24(15(3)21(22)28)11-9-16(25)20(23)24/h7,14-15,17,20-21,28H,1,8-13H2,2-6H3/t14?,15-,17+,20?,21-,22+,23-,24-/m0/s1
SMILES: CCCN1C2=CC=CC=C2[C@@]3(C1=O)[C@H]4C[C@@H](CC=C4C(C(=N)C3C#N)(C#N)C#N)C
InChI: InChI=1S/C24H23N5O/c1-3-10-29-20-7-5-4-6-17(20)24(22(29)30)18-11-15(2)8-9-16(18)23(13-26,14-27)21(28)19(24)12-25/h4-7,9,15,18-19,28H,3,8,10-11H2,1-2H3/t15-,18+,19?,24-/m1/s1
SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H28N2O5/c1-3-27-14-9-10-18(28-4-2)17(13-14)22-19(24)11-12-23-20(25)15-7-5-6-8-16(15)21(23)26/h9-10,13,15-16H,3-8,11-12H2,1-2H3,(H,22,24)/t15-,16+
SMILES: COC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)I
InChI: InChI=1S/C39H28Cl2F3IN4O6/c1-55-29-4-2-3-25(32(29)50)31-23-13-14-24-30(36(53)48(34(24)51)22-11-9-21(45)10-12-22)26(23)16-27-35(52)49(37(54)38(27,31)18-5-7-20(40)8-6-18)47-33-28(41)15-19(17-46-33)39(42,43)44/h2-13,15,17,24,26-27,30-31,50H,14,16H2,1H3,(H,46,47)/t24-,26+,27-,30-,31+,38+/m0/s1
SMILES: CCC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)CO
InChI: InChI=1S/C27H23NO3/c1-2-16-9-3-8-14-21(16)28-25(30)23-22-17-10-4-6-12-19(17)27(15-29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24,29H,2,15H2,1H3/t22?,23-,24+,27?/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)CC2=CC3=C(CCC3)C=C2
InChI: InChI=1S/C20H29N3OS/c1-13-5-3-8-18(14(13)2)21-20(25)23-22-19(24)12-15-9-10-16-6-4-7-17(16)11-15/h9-11,13-14,18H,3-8,12H2,1-2H3,(H,22,24)(H2,21,23,25)/t13-,14-,18-/m1/s1
SMILES: C1CN(CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)S(=O)(=O)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C22H26N2O2S/c25-27(26,22-8-7-18-3-1-2-4-19(18)15-22)24-11-9-23(10-12-24)16-21-14-17-5-6-20(21)13-17/h1-8,15,17,20-21H,9-14,16H2/p+1/t17-,20+,21-/m1/s1
SMILES: CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H48O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-33-28-27(37-23(5)32)26(36-22(4)31)25(35-21(3)30)24(38-28)19-34-20(2)29/h24-28H,6-19H2,1-5H3/t24-,25-,26+,27-,28-/m1/s1
SMILES: C[C@@H]1[C@@](O1)(C)[C@@H]([C@@H]2C(=N[C@H](C(=N2)OC)C(C)C)OC)O
InChI: InChI=1S/C14H24N2O4/c1-7(2)9-12(18-5)16-10(13(15-9)19-6)11(17)14(4)8(3)20-14/h7-11,17H,1-6H3/t8-,9+,10-,11-,14+/m1/s1
SMILES: CCCCC[C@H]1[C@H]([C@H]([C@](OCO1)(C)/C=C(\C)/C=C/C(=O)OC)O[Si](CC)(CC)CC)C/C(=C/I)/C
InChI: InChI=1S/C28H49IO5Si/c1-9-13-14-15-25-24(18-23(6)20-29)27(34-35(10-2,11-3)12-4)28(7,33-21-32-25)19-22(5)16-17-26(30)31-8/h16-17,19-20,24-25,27H,9-15,18,21H2,1-8H3/b17-16+,22-19+,23-20+/t24-,25+,27-,28+/m1/s1
SMILES: C/C(=C\CC[C@H]1[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2COC1=O)C)/C(=O)OC
InChI: InChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18+,21+/m1/s1
SMILES: C[C@H]1C[C@]2([C@@H]3CC[C@]4([C@@H]([C@@]([C@H]([C@H]([C@@H]4[C@]3([C@@H]([C@@H]([C@]2([C@]5(C1O5)C(=O)OC)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)(COC)C(C)OC(=O)C)COC)C)O
InChI: InChI=1S/C40H60O16/c1-19-16-39(47)26-14-15-35(8)27(17-48-11)38(18-49-12,20(2)51-21(3)41)31(53-23(5)43)28(52-22(4)42)29(35)36(26,9)32(54-24(6)44)33(55-25(7)45)37(39,10)40(30(19)56-40)34(46)50-13/h19-20,26-33,47H,14-18H2,1-13H3/t19-,20?,26+,27-,28-,29-,30?,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1
SMILES: CC[C@]12CC[C@@H]3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1C=CC2=O)OCC(CO5)(C)C
InChI: InChI=1S/C24H34O3/c1-4-23-11-9-18-17-10-12-24(26-14-22(2,3)15-27-24)13-16(17)5-6-19(18)20(23)7-8-21(23)25/h5,7-8,17-20H,4,6,9-15H2,1-3H3/t17-,18+,19+,20-,23-/m0/s1
SMILES: C1=CC2=C(C=C1CCl)C(=O)OC23C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC6=C3C=CC(=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C33H33ClO15/c34-10-13-1-4-17-16(7-13)30(43)49-33(17)18-5-2-14(44-31-28(41)26(39)24(37)22(11-35)47-31)8-20(18)46-21-9-15(3-6-19(21)33)45-32-29(42)27(40)25(38)23(12-36)48-32/h1-9,22-29,31-32,35-42H,10-12H2/t22-,23-,24+,25+,26+,27+,28-,29-,31-,32-/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@H]2[C@@H]3C(=NC4=C2C(=O)CCC4)C5=CC=CC=C5C3=O
InChI: InChI=1S/C24H19NO4/c1-29-24(28)14-11-9-13(10-12-14)19-20-17(7-4-8-18(20)26)25-22-15-5-2-3-6-16(15)23(27)21(19)22/h2-3,5-6,9-12,19,21H,4,7-8H2,1H3/t19-,21-/m1/s1
SMILES: CCN1[C@@H]2[C@H](C3=CC=CC=C3[C@@H]1C4=CC=CC=C4)C(=NO2)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C24H21ClN2O/c1-2-27-23(17-8-4-3-5-9-17)20-11-7-6-10-19(20)21-22(26-28-24(21)27)16-12-14-18(25)15-13-16/h3-15,21,23-24H,2H2,1H3/t21-,23+,24+/m1/s1
SMILES: C1CN2CN(C[C@H]([C@H]2C3=C1C4=CC=CC=C4N3)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C26H25N3/c1-3-9-19(10-4-1)23-17-29(20-11-5-2-6-12-20)18-28-16-15-22-21-13-7-8-14-24(21)27-25(22)26(23)28/h1-14,23,26-27H,15-18H2/t23-,26-/m0/s1
SMILES: CC(C)C(=O)C[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)CC2CCCCC2
InChI: InChI=1S/C22H39NO4/c1-15(2)18(24)14-19-17(13-16-11-9-8-10-12-16)23(22(6,7)26-19)20(25)27-21(3,4)5/h15-17,19H,8-14H2,1-7H3/t17-,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)C2=CC=C(C=C2)OC(C)C
InChI: InChI=1S/C18H27N3O2S/c1-12(2)23-15-10-8-14(9-11-15)17(22)20-21-18(24)19-16-7-5-4-6-13(16)3/h8-13,16H,4-7H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,16+/m1/s1
SMILES: CC[C@@]1([C@]2([C@@]1(C([NH+]=C2N)(OC)OC)C#N)C#N)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H17ClN4O2/c1-4-14(11-5-7-12(18)8-6-11)15(9-19)13(21)22-17(23-2,24-3)16(14,15)10-20/h5-8H,4H2,1-3H3,(H2,21,22)/p+1/t14-,15-,16+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC67CC8CC(C6)CC(C8)C7)C(=O)OC9=CC1=CC=CC=C1C=C9)O)C(=C5)C(=O)C1=CC=CC=C1)O)C
InChI: InChI=1S/C51H59NO5/c1-46-17-14-39(53)29-49(46)20-21-51(41(30-49)44(54)37-9-4-3-5-10-37)42(46)15-18-47(2)43(51)16-19-50(47,56)32-52(31-48-26-33-22-34(27-48)24-35(23-33)28-48)45(55)57-40-13-12-36-8-6-7-11-38(36)25-40/h3-13,20-21,25,30,33-35,39,42-43,53,56H,14-19,22-24,26-29,31-32H2,1-2H3/t33?,34?,35?,39?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)NCCN2CCOCC2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C22H33N3O3/c1-2-18-17-25(22(27)19-6-4-3-5-7-19)10-8-20(18)16-21(26)23-9-11-24-12-14-28-15-13-24/h3-7,18,20H,2,8-17H2,1H3,(H,23,26)/t18-,20-/m0/s1
SMILES: C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=O)O)CC[C@@H]3[C@H](C(=O)O3)CO
InChI: InChI=1S/C19H18O5/c20-11-16-17(24-19(16)23)8-7-12-3-1-4-13(9-12)14-5-2-6-15(10-14)18(21)22/h1-6,9-10,16-17,20H,7-8,11H2,(H,21,22)/t16-,17-/m1/s1
SMILES: C=CCOC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=C(C=C6)F)C(=O)C7CC7)OCC=C
InChI: InChI=1S/C48H56FN3O9/c1-3-25-58-38-21-22-43-41(28-38)45-39(10-6-8-24-54)35(9-5-7-23-53)27-40-42(50-60-31-33-13-19-37(20-14-33)52(56)57)29-44(48(61-43,46(40)45)59-26-4-2)51(47(55)34-15-16-34)30-32-11-17-36(49)18-12-32/h3-4,11-14,17-22,27-28,34-35,39,44-46,53-54H,1-2,5-10,15-16,23-26,29-31H2/t35-,39+,44-,45+,46+,48+/m0/s1
SMILES: CC(=O)OC[C@@H]1CC[C@H]([C@@H](O1)OC)NC(=O)C(F)(F)F
InChI: InChI=1S/C11H16F3NO5/c1-6(16)19-5-7-3-4-8(9(18-2)20-7)15-10(17)11(12,13)14/h7-9H,3-5H2,1-2H3,(H,15,17)/t7-,8+,9+/m0/s1