EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC2=C(C1)SC(=C2C(=O)N)NC(=O)COC(=O)C[C@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C19H24N2O4S/c20-18(24)17-13-2-1-3-14(13)26-19(17)21-15(22)9-25-16(23)8-12-7-10-4-5-11(12)6-10/h10-12H,1-9H2,(H2,20,24)(H,21,22)/t10-,11-,12+/m0/s1
SMILES: CC1=NOC(=O)[C@]12[C@H]([C@H]2C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C20H17NO4/c1-12-20(19(23)25-21-12)16(13-8-10-15(24-2)11-9-13)17(20)18(22)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3/t16-,17-,20-/m0/s1
SMILES: CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F.Cl
InChI: InChI=1S/C25H27F3N2O2S.ClH/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)29-23-14-4-5-15-24(23)30-33(31,32)20-11-7-10-19(16-20)25(26,27)28;/h2-3,6-13,16-17,23-24,29-30H,4-5,14-15H2,1H3;1H/t17?,23-,24-;/m1./s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C29H24BrCl2N3O9/c1-43-19-8-13(9-20(44-2)23(19)36)22-16-6-7-17-21(18(16)11-28(31)26(39)33(12-30)27(40)29(22,28)32)25(38)34(24(17)37)14-4-3-5-15(10-14)35(41)42/h3-6,8-10,17-18,21-22,36H,7,11-12H2,1-2H3/t17-,18+,21-,22-,28+,29-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C3C[C@H]4C=CO[C@H]4O3)CCC(C25CO5)OC(=O)[C@@](C)([C@H](C)C(=O)OC)O)COC(=O)C)OC(=O)C
InChI: InChI=1S/C31H44O12/c1-16-12-24(41-19(4)33)30(14-39-18(3)32)21(28(16,5)23-13-20-10-11-38-26(20)42-23)8-9-22(31(30)15-40-31)43-27(35)29(6,36)17(2)25(34)37-7/h10-11,16-17,20-24,26,36H,8-9,12-15H2,1-7H3/t16-,17-,20-,21-,22?,23?,24+,26+,28+,29-,30+,31?/m1/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)NCC=C)C(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C20H26F3N3O2/c1-3-9-24-18(27)11-15-8-10-26(13-14(15)4-2)19(28)25-17-7-5-6-16(12-17)20(21,22)23/h3,5-7,12,14-15H,1,4,8-11,13H2,2H3,(H,24,27)(H,25,28)/t14-,15-/m0/s1
SMILES: CC(C)C1=NC2=C(C=CC=C2Cl)C(=C1)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCC[C@@H](CC(=O)N4C3)NC(=O)OC6CCCC6)C(=O)O
InChI: InChI=1S/C36H45ClN4O7/c1-21(2)28-18-30(26-14-9-15-27(37)32(26)39-28)47-25-17-29-33(43)40-36(34(44)45)19-22(36)10-5-3-4-6-11-23(16-31(42)41(29)20-25)38-35(46)48-24-12-7-8-13-24/h5,9-10,14-15,18,21-25,29H,3-4,6-8,11-13,16-17,19-20H2,1-2H3,(H,38,46)(H,40,43)(H,44,45)/b10-5-/t22-,23+,25-,29+,36-/m1/s1
SMILES: CCOC1=C(C=C(C=C1)[C@H]2[C@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C)OCC
InChI: InChI=1S/C23H25N5O2/c1-4-29-19-7-6-15(10-20(19)30-5-2)21-18-12-28(3)9-8-16(18)17(11-24)22(27)23(21,13-25)14-26/h6-8,10,17-18,21,27H,4-5,9,12H2,1-3H3/p+1/t17-,18+,21+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)C(=O)NC
InChI: InChI=1S/C20H24N4O5/c1-12-5-3-4-6-15(12)24-19(28)18(27)23(20(24)29)11-16(25)22-14-9-7-13(8-10-14)17(26)21-2/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,26)(H,22,25)/t12-,15-/m0/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=C(C=C7)O)F)C8=CC=C(C=C8)Cl)NC9=CC=C(C=C9)F
InChI: InChI=1S/C42H35ClF2N4O6/c43-25-4-2-24(3-5-25)42-33(39(52)49(41(42)54)46-27-8-6-26(44)7-9-27)22-32-30(37(42)23-1-16-35(50)34(45)21-23)14-15-31-36(32)40(53)48(38(31)51)29-12-10-28(11-13-29)47-17-19-55-20-18-47/h1-14,16,21,31-33,36-37,46,50H,15,17-20,22H2/t31-,32+,33-,36-,37-,42+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3C=CCC[C@]3(C(=O)OC)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C33H40O5Si/c1-32(2,3)39(29-15-8-6-9-16-29,30-17-10-7-11-18-30)38-25-27-14-12-13-23-33(27,31(34)36-5)37-24-26-19-21-28(35-4)22-20-26/h6-12,14-22,27H,13,23-25H2,1-5H3/t27-,33-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)NCCO)C5=C(C=CC(=C5)I)NC4=O)C6=CC=C(C=C6)OCCO)C7=CC=CC=C7
InChI: InChI=1S/C37H34IN3O7/c38-25-13-16-28-27(21-25)37(36(46)40-28)29(34(44)39-17-18-42)31-35(45)48-32(23-9-5-2-6-10-23)30(22-7-3-1-4-8-22)41(31)33(37)24-11-14-26(15-12-24)47-20-19-43/h1-16,21,29-33,42-43H,17-20H2,(H,39,44)(H,40,46)/t29-,30-,31-,32+,33+,37-/m0/s1
SMILES: COC1=CC=C(C2=CC=CC=C21)[C@H]3[C@H]4CN(CC=C4C(=C(C3(C#N)C#N)N)C#N)CC5=CC=CC=C5
InChI: InChI=1S/C30H25N5O/c1-36-27-12-11-24(21-9-5-6-10-23(21)27)28-26-17-35(16-20-7-3-2-4-8-20)14-13-22(26)25(15-31)29(34)30(28,18-32)19-33/h2-13,26,28H,14,16-17,34H2,1H3/t26-,28-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC=C(C=C2)C#N
InChI: InChI=1S/C17H22N4OS/c1-11-4-3-5-15(12(11)2)19-17(23)21-20-16(22)14-8-6-13(10-18)7-9-14/h6-9,11-12,15H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-,12-,15-/m1/s1
SMILES: CC(=O)OCC1=C2[C@H](C[C@@]([C@]3(CC[C@](O3)([C@H]([C@H]2OC1=O)O)C)O)(C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H28O11/c1-10(22)28-9-13-15-14(29-11(2)23)8-20(5,31-12(3)24)21(27)7-6-19(4,32-21)17(25)16(15)30-18(13)26/h14,16-17,25,27H,6-9H2,1-5H3/t14-,16-,17-,19-,20+,21+/m0/s1
SMILES: CCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H55N3O10/c1-3-26-59-48-44(50(47(55)58-4-2)30-35-15-11-14-33-12-5-6-16-38(33)35)29-42(49-60-31-32-18-20-36(21-19-32)51(56)57)40-27-34(13-7-9-24-52)39(17-8-10-25-53)45(46(40)48)41-28-37(54)22-23-43(41)61-48/h3,5-6,11-12,14-16,18-23,27-28,34,39,44-46,52-54H,1,4,7-10,13,17,24-26,29-31H2,2H3/t34-,39+,44-,45+,46+,48+/m0/s1
SMILES: C[C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)CC=C)C5=NC6=CC=CC=C6C(=O)N15
InChI: InChI=1S/C26H24N4O3/c1-4-13-26-14-21-22-27-19-11-7-5-9-17(19)24(33)28(22)15(2)23(32)30(21)25(26)29(16(3)31)20-12-8-6-10-18(20)26/h4-12,15,21,25H,1,13-14H2,2-3H3/t15-,21+,25+,26+/m1/s1
SMILES: CC(=O)N1[C@@H]([C@@]2(CC(=O)N(C2=O)CC3=CC=CC=C3)C4=CC=CC=C41)/C=C/C5=CC=CC=C5
InChI: InChI=1S/C28H24N2O3/c1-20(31)30-24-15-9-8-14-23(24)28(25(30)17-16-21-10-4-2-5-11-21)18-26(32)29(27(28)33)19-22-12-6-3-7-13-22/h2-17,25H,18-19H2,1H3/b17-16+/t25-,28-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@H]3[C@@H]2OC(O3)(C)C)C(=O)NNC(=O)C4=C(C5=CC=CC=C5C=C4)O)C
InChI: InChI=1S/C23H26N2O8/c1-22(2)30-15-16(31-22)18-21(33-23(3,4)32-18)29-17(15)20(28)25-24-19(27)13-10-9-11-7-5-6-8-12(11)14(13)26/h5-10,15-18,21,26H,1-4H3,(H,24,27)(H,25,28)/t15-,16+,17-,18-,21-/m1/s1
SMILES: CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C
InChI: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@H](O2)OS(=O)(=O)O)(F)F)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H16F2O9S/c20-19(21)15(29-17(23)13-9-5-2-6-10-13)14(28-18(19)30-31(24,25)26)11-27-16(22)12-7-3-1-4-8-12/h1-10,14-15,18H,11H2,(H,24,25,26)/t14-,15-,18-/m1/s1
SMILES: CN1C2=C(C=C1C(=O)N(C)C)[C@H]3[C@@H](C2)CN([C@@]3(CC4=CC=C(C=C4)OC)C(=O)OC)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H33N3O5/c1-31(2)28(35)25-16-23-24(32(25)3)15-21-18-33(27(34)20-9-7-6-8-10-20)30(26(21)23,29(36)38-5)17-19-11-13-22(37-4)14-12-19/h6-14,16,21,26H,15,17-18H2,1-5H3/t21-,26+,30+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC(=CC=C3)OC)C(=O)OC
InChI: InChI=1S/C24H23N3O6S/c1-31-16-9-7-14(8-10-16)20-18(12-25)23(27-22(29)21(20)24(30)33-3)34-13-19(28)26-15-5-4-6-17(11-15)32-2/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1
SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCC(C4)NO)C
InChI: InChI=1S/C27H43NO5S/c1-6-25(4)14-21(33-22(30)15-34-19-8-7-18(13-19)28-32)26(5)16(2)9-11-27(17(3)24(25)31)12-10-20(29)23(26)27/h6,16-19,21,23-24,28,31-32H,1,7-15H2,2-5H3/t16-,17+,18?,19?,21-,23+,24+,25-,26+,27+/m1/s1
SMILES: C1[C@H]2[C@H]1[C@@H]3C=C[C@H]2[C@H]4[C@H]3C(=O)N(C4=O)N(CC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)C6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H19Cl2N3O6/c27-19-8-3-13(9-20(19)28)24(33)29(11-21(32)12-1-4-14(5-2-12)31(36)37)30-25(34)22-15-6-7-16(18-10-17(15)18)23(22)26(30)35/h1-9,15-18,22-23H,10-11H2/t15-,16+,17-,18-,22+,23+/m1/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC=C(O6)CO)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C28H20BrClF3N3O6/c1-35(25-17(30)5-7-20(34-25)28(31,32)33)36-26(40)13-4-3-12-14(21(13)27(36)41)8-15-22(18(38)9-16(29)24(15)39)23(12)19-6-2-11(10-37)42-19/h2-3,5-7,9,13-14,21,23,37H,4,8,10H2,1H3/t13-,14+,21-,23+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3C[C@H]4C(=O)NC(N4C3)(C)CO)C(=O)O)C(C)O
InChI: InChI=1S/C18H25N3O6S/c1-7-12-11(8(2)23)16(25)21(12)13(17(26)27)14(7)28-9-4-10-15(24)19-18(3,6-22)20(10)5-9/h7-12,22-23H,4-6H2,1-3H3,(H,19,24)(H,26,27)/t7-,8?,9?,10+,11-,12-,18?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C23H25N3OS/c1-16-9-5-7-13-19(16)24-21(27)15-28-23-18-12-6-8-14-20(18)25-22(26-23)17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,27)/t16-,19-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C38H44F3NO6S/c1-26-8-7-20-36(2)34(32-18-14-28(22-30(43)15-11-26)23-33(32)35(44)29-9-5-4-6-10-29)19-21-37(36,45)25-42(49(3,46)47)24-27-12-16-31(17-13-27)48-38(39,40)41/h4-6,8-10,12-14,16-18,23,30,34,43,45H,7,11,15,19-22,24-25H2,1-3H3/t30-,34-,36-,37+/m0/s1
SMILES: CC(C)/C=C/[C@H]([C@H]1[C@H]([C@H](C(=O)O1)OC)OCC2=CC=CC=C2)OCOCC3=CC=CC=C3
InChI: InChI=1S/C26H32O6/c1-19(2)14-15-22(31-18-29-16-20-10-6-4-7-11-20)23-24(25(28-3)26(27)32-23)30-17-21-12-8-5-9-13-21/h4-15,19,22-25H,16-18H2,1-3H3/b15-14+/t22-,23+,24-,25-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C/CCC(=O)OC)C(C)(C)C2=CC=CC=C2
InChI: InChI=1S/C23H32O4/c1-17-14-15-19(23(2,3)18-10-6-5-7-11-18)20(16-17)27-22(25)13-9-8-12-21(24)26-4/h5-7,9-11,13,17,19-20H,8,12,14-16H2,1-4H3/b13-9+/t17-,19-,20-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)CSC2=CC3=C(C=C2)OCCO3
InChI: InChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)11-23-14-6-7-16-17(10-14)22-9-8-21-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,19,20)/t12-,13+,15+/m1/s1
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)O
InChI: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14-,17-/m1/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=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C34H22Cl3F5N2O6/c35-20-11-15(46)5-6-17(20)22-16-7-8-18-21(30(48)43(29(18)47)10-9-13-1-3-14(45)4-2-13)19(16)12-33(36)31(49)44(32(50)34(22,33)37)28-26(41)24(39)23(38)25(40)27(28)42/h1-7,11,18-19,21-22,45-46H,8-10,12H2/t18-,19+,21-,22+,33+,34-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@H]3CC(=NO3)C(=O)N)O
InChI: InChI=1S/C13H15N3O6/c1-4(17)9-7-2-5(8-3-6(11(14)18)15-22-8)10(13(20)21)16(7)12(9)19/h4,7-9,17H,2-3H2,1H3,(H2,14,18)(H,20,21)/t4-,7-,8-,9-/m1/s1
SMILES: COC1=C(C=C2C3C[C@@H]([C@H](CN3CCC2=C1)C4=CC=CC(=C4)CF)N)OC
InChI: InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20?/m1/s1
SMILES: CC(C[C@H](C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)O
InChI: InChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15-17,19-20,31-32,38H,8-14H2,1-7H3,(H,36,37)/t15?,16-,17+,19+,20+,27+,28-,29+,30+/m1/s1
SMILES: CC[C@@H]1C=CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]([C@@H](C)C/C=C/C)OC)OC(=O)C(Cl)Cl
InChI: InChI=1S/C21H32Cl2O5/c1-6-8-9-13(3)19(26-5)14(4)16(28-21(25)20(22)23)12-17-15(7-2)10-11-18(24)27-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C21H18N2O3/c24-19(22-15-6-2-1-3-7-15)14-10-12-16(13-11-14)23-20(25)17-8-4-5-9-18(17)21(23)26/h1-7,10-13,17-18H,8-9H2,(H,22,24)/t17-,18-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N=CC2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)OC
InChI: InChI=1S/C26H30N2O3/c1-17-7-6-10-24(18(17)2)27-15-23-21-8-4-5-9-22(21)25(29)28(26(23)30)16-19-11-13-20(31-3)14-12-19/h4-5,8-9,11-15,17-18,23-24H,6-7,10,16H2,1-3H3/t17-,18-,23?,24-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2CC3=CC(=CC=C3)OC
InChI: InChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3/t14-,16+,18-/m1/s1
SMILES: CCNC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CSC5=CC=CC=[N+]5[O-]
InChI: InChI=1S/C34H37N3O5S/c1-3-35-34(39)36-20-25-8-6-9-27(18-25)28-10-7-11-29(19-28)33-41-30(22-43-31-12-4-5-17-37(31)40)23(2)32(42-33)26-15-13-24(21-38)14-16-26/h4-19,23,30,32-33,38H,3,20-22H2,1-2H3,(H2,35,36,39)/t23-,30+,32+,33+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)C2=CC=CS2
InChI: InChI=1S/C17H24N2O4S/c1-11-6-3-4-7-13(11)19-16(21)12(2)23-15(20)10-18-17(22)14-8-5-9-24-14/h5,8-9,11-13H,3-4,6-7,10H2,1-2H3,(H,18,22)(H,19,21)/t11-,12-,13+/m1/s1
SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)CC(OC4=O)OC)(CCCC2(C)C)C)OC(=O)C
InChI: InChI=1S/C23H36O6/c1-14-12-16(27-15(2)24)18-20(3,4)8-7-9-21(18,5)23(14)11-10-22(29-23)13-17(26-6)28-19(22)25/h14,16-18H,7-13H2,1-6H3/t14-,16-,17?,18+,21+,22+,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(P(=O)(O)O)P(=O)(O)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C22H32O9P2/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)31-20(24)8-9-21(32(25,26)27)33(28,29)30/h3,5,12,16-19,21,23H,2,4,6-11H2,1H3,(H2,25,26,27)(H2,28,29,30)/t16-,17-,18+,19+,22+/m1/s1
SMILES: CCCCC[C@@H]1C[C@]2(CO2)[C@H]([C@@H]([C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C3([C@H](O3)CCC(C)C)C
InChI: InChI=1S/C31H46O7/c1-6-7-12-15-23-20-31(21-36-31)29(30(4)24(38-30)19-18-22(2)3)28(35-5)27(23)37-26(34)17-14-11-9-8-10-13-16-25(32)33/h8-11,13-14,16-17,22-24,27-29H,6-7,12,15,18-21H2,1-5H3,(H,32,33)/b10-8+,11-9+,16-13+,17-14+/t23-,24-,27-,28-,29-,30?,31+/m1/s1
SMILES: C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)C2=CC=C(C=C2)C)C(C)C
InChI: InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-,20?/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)N2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CCC(=O)O
InChI: InChI=1S/C17H20N2O6S2/c1-10-3-4-13(25-2)11(7-10)19-12-8-27(23,24)9-14(12)26-17(19)18-15(20)5-6-16(21)22/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,14-/m1/s1
SMILES: CC(C)[C@H](C[C@@H](C(C)C)O[C@@]12C[C@@H]1[C@@H]3[C@@H](C3(C)C)C=C2)O
InChI: InChI=1S/C19H32O2/c1-11(2)15(20)9-16(12(3)4)21-19-8-7-13-17(14(19)10-19)18(13,5)6/h7-8,11-17,20H,9-10H2,1-6H3/t13-,14+,15-,16-,17-,19-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2[C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3C(=O)O)OC(=O)C(C)(C)C)OCC4=CC=CC=C4)C
InChI: InChI=1S/C29H36O9/c1-28(2,3)27(32)37-24-23(33-15-18-11-7-6-8-12-18)22(21-17-35-29(4,5)38-21)36-26(24)34-16-19-13-9-10-14-20(19)25(30)31/h6-14,21-24,26H,15-17H2,1-5H3,(H,30,31)/t21-,22+,23+,24-,26-/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[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=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)N(C4=O)C8=CC=CC(=C8)C(=O)O
InChI: InChI=1S/C42H35Cl2N3O8/c1-20-15-23(16-21(2)36(20)48)35-28-12-13-29-34(39(51)46(37(29)49)26-6-4-5-22(17-26)40(52)53)30(28)19-31-38(50)47(45-33-14-9-25(43)18-32(33)44)41(54)42(31,35)24-7-10-27(55-3)11-8-24/h4-12,14-18,29-31,34-35,45,48H,13,19H2,1-3H3,(H,52,53)/t29-,30+,31-,34-,35-,42+/m0/s1
SMILES: CC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OC2=CC=CC=C2C=O)CO)O)O
InChI: InChI=1S/C15H19NO7/c1-8(19)16-12-14(21)13(20)11(7-18)23-15(12)22-10-5-3-2-4-9(10)6-17/h2-6,11-15,18,20-21H,7H2,1H3,(H,16,19)/t11-,12-,13+,14-,15-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N[C@@H]3CCOC4=CC=CC=C34
InChI: InChI=1S/C20H25N3O4/c1-13-6-4-5-10-20(13)18(25)23(19(26)22-20)12-17(24)21-15-9-11-27-16-8-3-2-7-14(15)16/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,21,24)(H,22,26)/t13-,15-,20-/m1/s1
SMILES: C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3C=CC=C3C(=O)O[C@@H]1C(C)C)O)/C
InChI: InChI=1S/C28H33N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5-10,12-13,16-17,19-20,26,32H,11,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]([C@@]2(C1=O)C)C=CC6=CC(=C(C=C6)O)OC
InChI: InChI=1S/C31H29N3O6/c1-18-15-26(36)23-17-24-21(13-14-32-29(38)33(30(39)34(24)32)20-7-5-4-6-8-20)22(31(23,2)28(18)37)11-9-19-10-12-25(35)27(16-19)40-3/h4-13,15-16,22-24,35H,14,17H2,1-3H3/t22-,23-,24+,31-/m0/s1
SMILES: C[C@@H](C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O)N
InChI: InChI=1S/C10H19NO7/c1-4(11)9(15)18-8-7(14)6(13)5(3-12)17-10(8)16-2/h4-8,10,12-14H,3,11H2,1-2H3/t4-,5+,6+,7-,8+,10-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC[NH+]5CCCC5)C
InChI: InChI=1S/C26H39NO3/c1-25-12-9-19(30-24(29)11-16-27-14-3-4-15-27)17-18(25)5-6-20-21-7-8-23(28)26(21,2)13-10-22(20)25/h5,19-22H,3-4,6-17H2,1-2H3/p+1/t19-,20-,21-,22-,25-,26-/m0/s1
SMILES: C1=CC=C(C=C1)COC(=O)[C@@H]2[C@H](O2)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C18H16O5/c19-17(21-11-13-7-3-1-4-8-13)15-16(23-15)18(20)22-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1
SMILES: C1[C@H]([C@H]2[C@@H](C=C1C(=O)NCCC(=O)NCCO)OC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)C=CCC6=CC=CC=C6O
InChI: InChI=1S/C41H40N2O8/c44-25-24-42-37(46)22-23-43-39(47)31-26-35(49-40(48)30-20-18-28(19-21-30)10-9-12-29-11-7-8-17-34(29)45)38-36(27-31)50-41(51-38,32-13-3-1-4-14-32)33-15-5-2-6-16-33/h1-11,13-21,27,35-36,38,44-45H,12,22-26H2,(H,42,46)(H,43,47)/t35-,36-,38+/m1/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C47H57N3O11/c1-3-25-58-47-42(49(2)46(53)57-31-32-14-5-4-6-15-32)30-40(48-61-43-20-9-12-26-56-43)38-27-33(16-7-10-23-51)37(19-8-11-24-52)44(45(38)47)39-29-36(21-22-41(39)60-47)59-35-18-13-17-34(28-35)50(54)55/h3-6,13-15,17-18,21-22,27-29,33,37,42-45,51-52H,1,7-12,16,19-20,23-26,30-31H2,2H3/t33-,37+,42-,43?,44+,45+,47+/m0/s1
SMILES: CCCC(=O)O[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O
InChI: InChI=1S/C10H18O6/c1-2-3-7(12)16-6-4-5(11)8(13)10(15)9(6)14/h5-6,8-11,13-15H,2-4H2,1H3/t5-,6+,8+,9-,10-/m0/s1
SMILES: CC(=O)N(CCC1=CC2=CC=CC=C2N1)[C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C29H32IN3O7/c1-17(36)33(9-7-21-13-19-5-3-4-6-23(19)32-21)24-14-20(29(38)31-8-10-34)15-25(27(24)37)40-28-22(30)11-18(16-35)12-26(28)39-2/h3-6,11-13,15-16,24-25,27,32,34,37H,7-10,14H2,1-2H3,(H,31,38)/t24-,25+,27+/m1/s1
SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI: InChI=1S/C17H17NO7/c19-11-12(20)14(17(23)24)25-16(13(11)21)18-15(22)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-14,16,19-21H,(H,18,22)(H,23,24)/t11-,12-,13+,14-,16+/m0/s1
SMILES: C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3O[C@@H]4[C@H]2C=CC(=O)C4Br)Br)C(=O)[O-]
InChI: InChI=1S/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,16,18H,(H,25,26)/p-1/t11-,16?,18+/m0/s1
SMILES: CCCC(CCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C14H30O12P2/c1-3-5-9(6-4-2)8-23-14-13(26-28(20,21)22)12(25-27(17,18)19)11(16)10(7-15)24-14/h9-16H,3-8H2,1-2H3,(H2,17,18,19)(H2,20,21,22)/t10-,11+,12+,13-,14-/m1/s1
SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@H](CC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC)OC)OC)OC)N
InChI: InChI=1S/C20H36N2O8/c1-11(2)13-9-29-20(24)22(13)19(23)12(21)7-8-14-16(26-4)18(28-6)17(27-5)15(30-14)10-25-3/h11-18H,7-10,21H2,1-6H3/t12-,13+,14+,15+,16-,17-,18+/m0/s1
SMILES: C1CN(CCN1C[C@@H]2C[C@H]3C[C@@H]2C=C3)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C18H23ClN2/c19-17-2-1-3-18(12-17)21-8-6-20(7-9-21)13-16-11-14-4-5-15(16)10-14/h1-5,12,14-16H,6-11,13H2/t14-,15+,16+/m1/s1
SMILES: CC[NH+](CC)CC.CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=CC=CC=C2)O[P+](=O)[O-])OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H25O11P.C6H15N/c1-34-28-24(38-27(31)20-15-9-4-10-16-20)23(37-26(30)19-13-7-3-8-14-19)22(39-40(32)33)21(36-28)17-35-25(29)18-11-5-2-6-12-18;1-4-7(5-2)6-3/h2-16,21-24,28H,17H2,1H3;4-6H2,1-3H3/p+1/t21-,22+,23+,24-,28-;/m1./s1
SMILES: C1CC[C@H]([C@@H](C1)N(CC2=CC=CC=C2)/N=C/C3=CC=C(C=C3)C#N)O
InChI: InChI=1S/C21H23N3O/c22-14-17-10-12-18(13-11-17)15-23-24(16-19-6-2-1-3-7-19)20-8-4-5-9-21(20)25/h1-3,6-7,10-13,15,20-21,25H,4-5,8-9,16H2/b23-15+/t20-,21-/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H](O1)OC)OC(=S)N3C=CN=C3)OC(=O)O2
InChI: InChI=1S/C12H14N2O6S/c1-6-7-8(20-12(15)19-7)9(10(16-2)17-6)18-11(21)14-4-3-13-5-14/h3-10H,1-2H3/t6-,7+,8+,9-,10+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O
InChI: InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
SMILES: CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@H]3[C@@H](C[C@@]4([C@@H]([C@@]3([C@@H](C2)OC(=O)C)C(=O)C4=C)OC(=O)C)OC(=O)C)OC(=O)C)C)(C)C
InChI: InChI=1S/C30H40O11/c1-14-25(36)30-23(39-17(4)33)12-21-27(7,8)11-10-22(38-16(3)32)28(21,9)24(30)20(37-15(2)31)13-29(14,41-19(6)35)26(30)40-18(5)34/h20-24,26H,1,10-13H2,2-9H3/t20-,21-,22-,23-,24-,26+,28+,29-,30-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)N5N2CCC5
InChI: InChI=1S/C22H23N3O3/c1-14-4-6-15(7-5-14)19-18-20(24-13-3-12-23(19)24)22(27)25(21(18)26)16-8-10-17(28-2)11-9-16/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19-,20+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)[NH2+]CC2=CC=C(C=C2)OCC=C
InChI: InChI=1S/C18H27NO/c1-4-12-20-17-10-8-16(9-11-17)13-19-18-7-5-6-14(2)15(18)3/h4,8-11,14-15,18-19H,1,5-7,12-13H2,2-3H3/p+1/t14-,15-,18+/m1/s1
SMILES: CN1C=C(C2=CC=CC=C21)C(=O)N[C@H]3[C@@H](N4CCC3CC4)CC5=CN=CC=C5
InChI: InChI=1S/C23H26N4O/c1-26-15-19(18-6-2-3-7-20(18)26)23(28)25-22-17-8-11-27(12-9-17)21(22)13-16-5-4-10-24-14-16/h2-7,10,14-15,17,21-22H,8-9,11-13H2,1H3,(H,25,28)/t21-,22+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@@H]6[C@H]([C@H]5C7=C(C=CC(=C7)Cl)O)C(=O)N(C6=O)C8=CC=C(C=C8)C=CC9=C(C=CC(=C9)OC)OC
InChI: InChI=1S/C52H45ClN2O9/c1-61-36-18-23-44(63-3)31(25-36)11-5-29-7-14-34(15-8-29)54-49(57)39-21-20-38-40(47(39)51(54)59)28-42-48(46(38)41-27-33(53)13-22-43(41)56)52(60)55(50(42)58)35-16-9-30(10-17-35)6-12-32-26-37(62-2)19-24-45(32)64-4/h5-20,22-27,39-40,42,46-48,56H,21,28H2,1-4H3/t39-,40+,42+,46+,47-,48+/m0/s1
SMILES: C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)NC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C17H17Cl2NO3/c1-2-9-23-17(22)13-6-4-3-5-12(13)16(21)20-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2,(H,20,21)/t12-,13-/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@H]1C(=O)CO)C)O)F)C)F
InChI: InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
SMILES: CC(C)OP(=O)([C@@H]1C[C@@H]1C2=CC=C(C=C2)C(F)(F)F)OC(C)C
InChI: InChI=1S/C16H22F3O3P/c1-10(2)21-23(20,22-11(3)4)15-9-14(15)12-5-7-13(8-6-12)16(17,18)19/h5-8,10-11,14-15H,9H2,1-4H3/t14-,15-/m1/s1
SMILES: CC12[C@H]([C@H](C[C@@]3(C1[C@@H]([C@]45C3[C@H](C[C@H](C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)COC2=O)O[Si](C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C30H52O7Si3/c1-18-14-29-15-19(18)13-20(35-38(4,5)6)23(29)30-16-21(36-39(7,8)9)25(37-40(10,11)12)28(2,27(32)34-17-30)24(30)22(29)26(31)33-3/h19-25H,1,13-17H2,2-12H3/t19-,20+,21+,22-,23?,24?,25+,28?,29-,30-/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)[C@@H]3[C@@H](C4=CC=CC=C4C(=O)N3CCCBr)C(=O)O
InChI: InChI=1S/C20H18BrNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)/t17-,18-/m1/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC7=CC=CC=C7C=C6)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C50H60N2O8/c1-4-26-52(49(55)56-6-3)46-33-44(51-58-34-35-16-8-7-9-17-35)42-31-38(20-12-14-27-53)41(21-13-15-28-54)47-43-32-40(59-39-23-22-36-18-10-11-19-37(36)30-39)24-25-45(43)60-50(46,48(42)47)57-29-5-2/h5,7-11,16-19,22-25,30-32,38,41,46-48,53-54H,2,4,6,12-15,20-21,26-29,33-34H2,1,3H3/t38-,41+,46-,47+,48+,50+/m0/s1