EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)OCC6=CC=CC=C6)O)N)O
InChI: InChI=1S/C35H35NO13/c1-16-29(38)20(36)11-24(48-16)49-22-13-35(44,23(37)15-47-34(43)46-14-17-7-4-3-5-8-17)12-19-26(22)33(42)28-27(31(19)40)30(39)18-9-6-10-21(45-2)25(18)32(28)41/h3-10,16,20,22,24,29,38,40,42,44H,11-15,36H2,1-2H3/t16-,20-,22-,24+,29-,35-/m0/s1
SMILES: CC1=CC2=C(C=C1C(C)C)C(=CC(=O)O2)COC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C24H25NO6/c1-13(2)18-10-19-15(9-21(26)31-20(19)8-14(18)3)12-30-22(27)11-25-23(28)16-6-4-5-7-17(16)24(25)29/h4-5,8-10,13,16-17H,6-7,11-12H2,1-3H3/t16-,17-/m1/s1
SMILES: C1CC(CC1C(C2=CC=CC=C2)(C(=O)NCC3[C@H]4[C@@H]3CNC4)O)(F)F
InChI: InChI=1S/C19H24F2N2O2/c20-18(21)7-6-13(8-18)19(25,12-4-2-1-3-5-12)17(24)23-11-16-14-9-22-10-15(14)16/h1-5,13-16,22,25H,6-11H2,(H,23,24)/t13?,14-,15+,16?,19?
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)Cl
InChI: InChI=1S/C24H23ClN4O5/c1-11-14(25)8-7-13-20(11)27-23(33)24(13)19-18(15(28-24)9-17(26)30)21(31)29(22(19)32)10-12-5-3-4-6-16(12)34-2/h3-8,15,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/p+1/t15-,18-,19+,24-/m1/s1
SMILES: C1=CC=C2C(=C1)C3=C(C4=CC=CC=C24)C5=C(C=C3)[C@H]([C@@H]([C@@H]([C@H]5O)Br)O)O
InChI: InChI=1S/C22H17BrO3/c23-19-21(25)18-16(20(24)22(19)26)10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18/h1-10,19-22,24-26H/t19-,20-,21+,22-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=CC=CC=C5)CSC6=NN=NN6C7=CC=C(C=C7)O
InChI: InChI=1S/C40H37N5O5S/c1-26-36(25-51-40-42-43-44-45(40)34-17-19-35(47)20-18-34)49-39(50-37(26)29-15-13-27(24-46)14-16-29)33-12-6-11-32(22-33)31-10-5-7-28(21-31)23-41-38(48)30-8-3-2-4-9-30/h2-22,26,36-37,39,46-47H,23-25H2,1H3,(H,41,48)/t26-,36+,37+,39+/m1/s1
SMILES: CCCC[C@]1([C@@H]([C@@H](C(=O)O1)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])O)OCC
InChI: InChI=1S/C16H21NO9S/c1-3-5-10-16(24-4-2)14(18)13(15(19)25-16)26-27(22,23)12-8-6-11(7-9-12)17(20)21/h6-9,13-14,18H,3-5,10H2,1-2H3/t13-,14+,16-/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)N1OP(=O)(O)OC)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)N
InChI: InChI=1S/C14H20N5O9PS/c1-6-8(11(21)19(6)28-29(24,25)26-4)17-10(20)9(7-5-30-13(15)16-7)18-27-14(2,3)12(22)23/h5-6,8H,1-4H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25)/b18-9-/t6-,8-/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O1)[C@@H](CO)O)OC(=O)[C@@H]2O)C
InChI: InChI=1S/C10H16O7/c1-10(2)16-6(4(12)3-11)8-7(17-10)5(13)9(14)15-8/h4-8,11-13H,3H2,1-2H3/t4-,5-,6-,7+,8+/m1/s1
SMILES: CC1=CC(=C(N1C2=NOC(=C2)C)C)/C=C/C(=O)N3CCC[C@@H]4[C@H]3CCCC4
InChI: InChI=1S/C22H29N3O2/c1-15-13-19(17(3)25(15)21-14-16(2)27-23-21)10-11-22(26)24-12-6-8-18-7-4-5-9-20(18)24/h10-11,13-14,18,20H,4-9,12H2,1-3H3/b11-10+/t18-,20-/m1/s1
SMILES: C[C@]1(C(=O)N(C(=O)N1)CC(=O)N2CCC[C@H]3[C@@H]2CCCC3)C4=C(C=CC(=C4)F)F
InChI: InChI=1S/C21H25F2N3O3/c1-21(15-11-14(22)8-9-16(15)23)19(28)26(20(29)24-21)12-18(27)25-10-4-6-13-5-2-3-7-17(13)25/h8-9,11,13,17H,2-7,10,12H2,1H3,(H,24,29)/t13-,17-,21+/m0/s1
SMILES: CC1=C(C(=CN2C1=C(C(=O)N(C2=O)N)C3CC3)F)N4C[C@@H]([C@@H](C4)F)CN
InChI: InChI=1S/C17H21F2N5O2/c1-8-14(22-5-10(4-20)11(18)6-22)12(19)7-23-15(8)13(9-2-3-9)16(25)24(21)17(23)26/h7,9-11H,2-6,20-21H2,1H3/t10-,11+/m0/s1
SMILES: C[C@@]12C[C@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI: InChI=1S/C24H30O11/c1-21-10-23(30-2)14-8-24(21,33-19-17(28)16(27)15(26)13(9-25)32-19)22(14,20(34-21)35-23)11-31-18(29)12-6-4-3-5-7-12/h3-7,13-17,19-20,25-28H,8-11H2,1-2H3/t13-,14?,15-,16+,17-,19+,20?,21-,22+,23+,24+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)F)I)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H18FIN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-11,16-18,20H,12H2,(H,26,28,31)/t16-,17-,18+,20-/m1/s1
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O.[Al+3]
InChI: InChI=1S/C22H20O13.Al/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);/q;+3/t7-,14-,19+,20-,21?;/m1./s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CC5(CCCC5)CC(=O)O
InChI: InChI=1S/C27H35N5O5/c1-32(2)18-7-5-17(6-8-18)19-9-12-28-26(30-19)31-21-16-37-24-20(15-36-25(21)24)29-22(33)13-27(14-23(34)35)10-3-4-11-27/h5-9,12,20-21,24-25H,3-4,10-11,13-16H2,1-2H3,(H,29,33)(H,34,35)(H,28,30,31)/t20-,21-,24+,25+/m0/s1
SMILES: COC1=CC=CC(=C1)CN[C@H]2CCN(C[C@@H]2C3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C26H30N2O/c1-29-24-14-8-11-22(17-24)18-27-26-15-16-28(19-21-9-4-2-5-10-21)20-25(26)23-12-6-3-7-13-23/h2-14,17,25-27H,15-16,18-20H2,1H3/t25-,26+/m1/s1
SMILES: CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C(C)(C)C)O)O
InChI: InChI=1S/C17H22N2O7/c1-5-6-9-7-19(16(24)18-13(9)22)14-12(21)11(20)10(26-14)8-25-15(23)17(2,3)4/h7,10-12,14,20-21H,8H2,1-4H3,(H,18,22,24)/t10-,11-,12+,14-/m1/s1
SMILES: CCC=CC(=O)N(CC(F)(F)F)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C24H28F3IN2O7/c1-3-4-5-20(33)30(13-24(25,26)27)17-10-15(23(35)29-6-7-31)11-18(21(17)34)37-22-16(28)8-14(12-32)9-19(22)36-2/h4-5,8-9,11-12,17-18,21,31,34H,3,6-7,10,13H2,1-2H3,(H,29,35)/t17-,18+,21+/m1/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@H](O1)CO)N=C(N)NC2=CC=C(C=C2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N=C(N)NC5=CC=CC(=C5)C(F)(F)F)N=C(N)NC6=CC=CC(=C6)C(F)(F)F
InChI: InChI=1S/C41H45F6N9O7/c42-40(43,44)23-8-4-10-26(16-23)52-37(48)54-28-20-61-29(18-57)31(55-38(49)51-25-14-12-22(13-15-25)21-6-2-1-3-7-21)35(28)63-36-32(34(60)33(59)30(19-58)62-36)56-39(50)53-27-11-5-9-24(17-27)41(45,46)47/h1-17,28-36,57-60H,18-20H2,(H3,48,52,54)(H3,49,51,55)(H3,50,53,56)/t28-,29+,30+,31-,32+,33+,34+,35+,36-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2([C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)CO[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C45H47N5O10SSi/c1-30-22-24-34(25-23-30)61(54,55)56-26-45(27-57-62(44(4,5)6,35-18-12-8-13-19-35)36-20-14-9-15-21-36)39(59-32(3)52)38(58-31(2)51)43(60-45)50-29-48-37-40(46-28-47-41(37)50)49-42(53)33-16-10-7-11-17-33/h7-25,28-29,38-39,43H,26-27H2,1-6H3,(H,46,47,49,53)/t38-,39+,43-,45-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)OC)C)C(=O)O
InChI: InChI=1S/C40H56O5/c1-25(2)28-17-22-40(35(42)43)24-23-38(6)29(34(28)40)14-15-31-37(5)20-19-32(36(3,4)30(37)18-21-39(31,38)7)45-33(41)16-11-26-9-12-27(44-8)13-10-26/h9-13,16,28-32,34H,1,14-15,17-24H2,2-8H3,(H,42,43)/b16-11+/t28-,29+,30?,31+,32-,34+,37-,38+,39+,40-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CSC2=CC=CC=C2F
InChI: InChI=1S/C18H23FN2O4S/c1-12-6-2-4-8-14(12)20-18(24)21-16(22)10-25-17(23)11-26-15-9-5-3-7-13(15)19/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H2,20,21,22,24)/t12-,14+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)SC3=CC=CC=C3)CO
InChI: InChI=1S/C17H17NO3S/c1-21-13-9-7-12(8-10-13)18-15(11-19)16(17(18)20)22-14-5-3-2-4-6-14/h2-10,15-16,19H,11H2,1H3/t15-,16+/m1/s1
SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)OCOC)OC(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H29NO3/c1-24-19-13-20(15-21(24)22(14-19)26-16-25-2)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-23H,13-16H2,1-2H3/t19-,20-,21+,22-/m0/s1
SMILES: B1(O[C@@H]2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)NC7=CC=CC=C7CO
InChI: InChI=1S/C38H46BF3N6O6/c1-6-29(39-53-30-25-15-24(35(25,2)3)16-37(30,5)54-39)46-31(50)28-17-36(4,47-34(52)45-26-13-8-7-11-22(26)20-49)33-44-19-27(32(51)48(28)33)43-18-21-10-9-12-23(14-21)38(40,41)42/h7-14,19,24-25,28-30,43,49H,6,15-18,20H2,1-5H3,(H,46,50)(H2,45,47,52)/t24?,25?,28-,29-,30+,36+,37-/m0/s1
SMILES: CCOC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3C=NC(=C3C)C(=O)OCC
InChI: InChI=1S/C20H31N3O4/c1-4-26-19(24)17-9-16-8-14(6-7-15(16)10-21-17)11-23-12-22-18(13(23)3)20(25)27-5-2/h12,14-17,21H,4-11H2,1-3H3/t14-,15-,16+,17-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H21N3O4/c22-17-14-8-7-13(21(24)25)10-15(14)18(23)20(17)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2/p+1/t12-,16+/m1/s1
SMILES: C[C@]12CC[C@](CC1=O)([C@@H]([C@H]2[C@H]3COC(O3)(C)C)C(=O)OC)OCOC
InChI: InChI=1S/C18H28O7/c1-16(2)23-9-11(25-16)13-14(15(20)22-5)18(24-10-21-4)7-6-17(13,3)12(19)8-18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17+,18+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)[C@H](C)C(=O)N2CCSC2=S)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H30N2O3S2Si/c1-10(15(21)19-8-9-24-16(19)23)13-12(14(20)18-13)11(2)22-25(6,7)17(3,4)5/h10-13H,8-9H2,1-7H3,(H,18,20)/t10-,11+,12+,13+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C3([C@@H]4N2C5=CC=CC=C5C=C4)C(=O)C6=CC=CC=C6C3=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C33H22BrNO3/c34-23-17-14-21(15-18-23)28-29(30(36)22-9-2-1-3-10-22)35-26-13-7-4-8-20(26)16-19-27(35)33(28)31(37)24-11-5-6-12-25(24)32(33)38/h1-19,27-29H/t27-,28+,29-/m1/s1
SMILES: C1=CC(=CN=C1)C(=O)NN[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C12H17N3O6/c16-5-7-8(17)9(18)10(19)12(21-7)15-14-11(20)6-2-1-3-13-4-6/h1-4,7-10,12,15-19H,5H2,(H,14,20)/t7-,8+,9+,10-,12-/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O
InChI: InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)/t19-,20-,21+,22+,23-,24?,25?,26?,27?,29?,33-,34+,35+,36+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](N2C1=NN=N2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C29H31N5O4/c1-21(35)30-26-28(38-19-24-15-9-4-10-16-24)27(37-18-23-13-7-3-8-14-23)25(34-29(26)31-32-33-34)20-36-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3,(H,30,35)/t25-,26-,27-,28-/m1/s1
SMILES: C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N3C(=O)[C@H]4[C@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57
InChI: InChI=1S/C30H21NO5S/c32-29-27-25-21-10-4-5-11-22(21)26(24-13-7-6-12-23(24)25)28(27)30(33)31(29)18-14-16-19(17-15-18)36-37(34,35)20-8-2-1-3-9-20/h1-17,25-28H/t25?,26?,27-,28-/m1/s1
SMILES: C[C@@H]([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)[C@H](CC(=O)O)O
InChI: InChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-,24+/m0/s1
SMILES: CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C16H16N2O5S2/c1-25(22,23)9-6-7-12-13(8-9)24-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h2-3,6-8,10-11H,4-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11+/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@@]2(CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@@H]2COCC4)C(=O)NC1=O
InChI: InChI=1S/C19H22N4O6/c1-18(2,3)22-16(25)19(15(24)20-17(22)26)9-11-8-12(23(27)28)4-5-13(11)21-6-7-29-10-14(19)21/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24,26)/t14-,19-/m1/s1
SMILES: COC1=CC(=CC2=C1OCO2)[C@H]3CCC(=O)[C@H]([C@@H]3NC(=O)OC)OC(=O)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C23H22ClNO8/c1-29-17-9-13(10-18-21(17)32-11-31-18)15-6-7-16(26)20(19(15)25-23(28)30-2)33-22(27)12-4-3-5-14(24)8-12/h3-5,8-10,15,19-20H,6-7,11H2,1-2H3,(H,25,28)/t15-,19-,20-/m1/s1
SMILES: CC1=C(SC(=C1C(=O)N)NC(=O)[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)C=C3)C
InChI: InChI=1S/C17H20N2O4S/c1-7-8(2)24-16(11(7)14(18)20)19-15(21)12-9-3-5-10(6-4-9)13(12)17(22)23/h3,5,9-10,12-13H,4,6H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t9-,10+,12+,13+/m1/s1
SMILES: C[C@]12CC[C@H](C1(C)C)[C@H](C2=O)[C@@H](N(C3=CC=CC=C3)O)Br
InChI: InChI=1S/C17H22BrNO2/c1-16(2)12-9-10-17(16,3)14(20)13(12)15(18)19(21)11-7-5-4-6-8-11/h4-8,12-13,15,21H,9-10H2,1-3H3/t12-,13+,15+,17+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3F
InChI: InChI=1S/C20H30FN3O3S/c1-15-7-3-5-9-18(15)22-20(25)16(2)23-11-13-24(14-12-23)28(26,27)19-10-6-4-8-17(19)21/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,25)/p+1/t15-,16+,18+/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@H]([C@@H]5N3CCC5)C(=O)N(C4=O)C6=CC=CC=C6Br)Cl
InChI: InChI=1S/C23H19BrClN3O3/c1-11-14(25)9-8-12-19(11)26-22(31)23(12)18-17(16-7-4-10-27(16)23)20(29)28(21(18)30)15-6-3-2-5-13(15)24/h2-3,5-6,8-9,16-18H,4,7,10H2,1H3,(H,26,31)/t16-,17+,18+,23+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C19H27N5O4S/c1-12-4-3-5-16(13(12)2)21-19(29)23-22-17(25)10-11-20-18(26)14-6-8-15(9-7-14)24(27)28/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,26)(H,22,25)(H2,21,23,29)/t12-,13+,16+/m0/s1
SMILES: COC1=CC2=C(C=C1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)C5=CC6=C(N5)C=CC7=C6CCN7C(=O)N
InChI: InChI=1S/C26H22N4O4/c1-34-14-2-3-16-18(8-14)26-11-13(26)12-30(23(26)10-22(16)31)24(32)20-9-17-15-6-7-29(25(27)33)21(15)5-4-19(17)28-20/h2-5,8-10,13,28H,6-7,11-12H2,1H3,(H2,27,33)/t13-,26-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC=CC=C8OCCO)C(=O)N(C7=O)C(=O)OC)C
InChI: InChI=1S/C38H35ClN4O8S/c1-18-23-15-19(39)9-12-28(23)52-32(18)26-17-29(41(3)40-26)42-34(46)25-16-24-20(10-11-22-30(24)35(47)43(33(22)45)37(49)50-4)31(38(25,2)36(42)48)21-7-5-6-8-27(21)51-14-13-44/h5-10,12,15,17,22,24-25,30-31,44H,11,13-14,16H2,1-4H3/t22-,24+,25-,30-,31+,38+/m0/s1
SMILES: C[C@@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)SC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])C)C
InChI: InChI=1S/C34H49NO4S/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(17-19-33(24,4)31(28)18-20-34(29,30)5)40-32(36)39-26-12-10-25(11-13-26)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27-,28-,29+,30+,31+,33-,34+/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)CN4C(=O)C5=CC=CC=C5C4=O)CN6CCC[C@H]6CN7CCCC7
InChI: InChI=1S/C37H43N3O5/c1-25-33(23-39-20-6-7-30(39)22-38-18-4-5-19-38)44-37(45-34(25)28-14-12-27(24-41)13-15-28)29-16-10-26(11-17-29)21-40-35(42)31-8-2-3-9-32(31)36(40)43/h2-3,8-17,25,30,33-34,37,41H,4-7,18-24H2,1H3/t25-,30-,33+,34+,37+/m0/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1CN(CCC2=CC=CC=C2)C(=O)CCC3=CN=CC=C3
InChI: InChI=1S/C23H28N2O3/c1-2-28-23(27)21-15-20(21)17-25(14-12-18-7-4-3-5-8-18)22(26)11-10-19-9-6-13-24-16-19/h3-9,13,16,20-21H,2,10-12,14-15,17H2,1H3/t20-,21+/m1/s1
SMILES: CCOC1=CC(=C(C=C1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCS(=O)(=O)C)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)S(=O)(=O)N(C)C)Cl
InChI: InChI=1S/C33H38Cl3N5O6S2/c1-5-47-28-21-27(36)29(49(45,46)38(2)3)20-26(28)32-37-30(22-6-10-24(34)11-7-22)31(23-8-12-25(35)13-9-23)41(32)33(42)40-16-14-39(15-17-40)18-19-48(4,43)44/h6-13,20-21,30-31H,5,14-19H2,1-4H3/t30-,31+/m0/s1
SMILES: CC(C)CN1[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C1=O)C(=O)NC4CC4)C(=O)NC5CCCCC5
InChI: InChI=1S/C23H33N3O4/c1-13(2)12-26-19(21(28)25-14-6-4-3-5-7-14)23-11-10-16(30-23)17(18(23)22(26)29)20(27)24-15-8-9-15/h10-11,13-19H,3-9,12H2,1-2H3,(H,24,27)(H,25,28)/t16-,17+,18-,19-,23+/m1/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=CC=C4F
InChI: InChI=1S/C20H18FNO/c1-12(23)13-9-10-19-17(11-13)14-6-4-7-15(14)20(22-19)16-5-2-3-8-18(16)21/h2-6,8-11,14-15,20,22H,7H2,1H3/t14-,15-,20+/m1/s1
SMILES: CC(=O)[O-].C[C@@]1(CC[C@@H](C[C@@H]1/C=C/CN(C)C)O)C2CC[C@@]3(C([C@H]2O)CCC3=C)C.[NH4+]
InChI: InChI=1S/C23H39NO2.C2H4O2.H3N/c1-16-8-9-19-21(26)20(11-13-22(16,19)2)23(3)12-10-18(25)15-17(23)7-6-14-24(4)5;1-2(3)4;/h6-7,17-21,25-26H,1,8-15H2,2-5H3;1H3,(H,3,4);1H3/b7-6+;;/t17-,18-,19?,20?,21+,22-,23-;;/m0../s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)SC3=CC=CC=N3)OC(=O)C4=CC(=CC=C4)C(=O)Cl)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C40H36ClNO7S/c41-38(43)31-19-12-20-32(23-31)39(44)49-37-36(47-26-30-17-8-3-9-18-30)35(46-25-29-15-6-2-7-16-29)33(27-45-24-28-13-4-1-5-14-28)48-40(37)50-34-21-10-11-22-42-34/h1-23,33,35-37,40H,24-27H2/t33-,35-,36+,37+,40-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC(=C5)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)I
InChI: InChI=1S/C30H24INO6/c1-14-11-24(34)27-22(28(14)35)13-20-18(25(27)21-12-17(38-2)7-10-23(21)33)8-9-19-26(20)30(37)32(29(19)36)16-5-3-15(31)4-6-16/h3-8,10-12,19-20,25-26,33H,9,13H2,1-2H3/t19-,20+,25+,26-/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N(CC3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C22H31N3O3/c1-16-10-8-9-13-22(16)19(27)24(20(28)23-22)15-18(26)25(21(2,3)4)14-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3,(H,23,28)/t16-,22-/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)NC(=O)CNC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])N)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI: InChI=1S/C22H25N7O9S/c23-20-15(9-13(28(33)34)10-18(20)29(35)36)22(32)25-11-19(30)26-16-3-1-2-4-17(16)27-21(31)12-5-7-14(8-6-12)39(24,37)38/h5-10,16-17H,1-4,11,23H2,(H,25,32)(H,26,30)(H,27,31)(H2,24,37,38)/t16-,17+/m1/s1
SMILES: C1[C@@H]([C@@H](CC1O)COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H22O5/c22-19-11-17(13-25-20(23)15-7-3-1-4-8-15)18(12-19)14-26-21(24)16-9-5-2-6-10-16/h1-10,17-19,22H,11-14H2/t17-,18+,19?
SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5([C@H]([C@H]7[C@]4(C2=O)O7)O)O)COC6=O)C
InChI: InChI=1S/C20H22O8/c1-7(2)17-12(26-17)13-20(28-13)16(3)5-4-8-9(6-25-14(8)22)18(16,24)10(21)11-19(20,27-11)15(17)23/h7,10-13,21,24H,4-6H2,1-3H3/t10-,11-,12-,13-,16-,17-,18-,19+,20+/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)N2C(=O)[C@H]3[C@H]4CC(=O)[C@@H]([C@@H]3C2=O)C5=CC=CC=C45)C
InChI: InChI=1S/C23H21NO3/c1-11-8-12(2)21(13(3)9-11)24-22(26)19-16-10-17(25)18(20(19)23(24)27)15-7-5-4-6-14(15)16/h4-9,16,18-20H,10H2,1-3H3/t16-,18-,19-,20-/m0/s1
SMILES: CC(C1=CC=C(S1)[N+](=O)[O-])OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@@H](C5=CC6=C(C=C35)OCO6)O[C@H]7[C@@H]([C@H]([C@H]8[C@H](O7)CO[C@H](O8)C9=CC=CS9)O)O)OC
InChI: InChI=1S/C38H37NO15S2/c1-16(26-6-7-28(56-26)39(43)44)51-34-23(45-2)9-17(10-24(34)46-3)29-18-11-21-22(50-15-49-21)12-19(18)33(20-13-47-36(42)30(20)29)53-38-32(41)31(40)35-25(52-38)14-48-37(54-35)27-5-4-8-55-27/h4-12,16,20,25,29-33,35,37-38,40-41H,13-15H2,1-3H3/t16?,20-,25+,29+,30-,31+,32+,33+,35+,37+,38-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H](C3=CC=CC=C3C(=O)N2CC4=CC=C(C=C4)F)C(=O)[O-]
InChI: InChI=1S/C24H20FNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29)/p-1/t21-,22+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1[NH2+]C[C@@H](COC2=CC=C(C=C2)C(=O)C)O
InChI: InChI=1S/C18H27NO3/c1-13-5-3-4-6-18(13)19-11-16(21)12-22-17-9-7-15(8-10-17)14(2)20/h7-10,13,16,18-19,21H,3-6,11-12H2,1-2H3/p+1/t13-,16-,18-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C(=O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]2(C)O)C)C)C)O)(C)O)CO)C)C)OC(=O)CC3=CC=CC=C3NC4=C(C=CC=C4Cl)Cl)N(C)C
InChI: InChI=1S/C43H63Cl2N3O11/c1-23-20-42(6,54)39(25(3)36(51)26(4)40(53)57-33(22-49)43(7,55)38(52)27(5)48(10)21-23)59-41-37(32(47(8)9)18-24(2)56-41)58-34(50)19-28-14-11-12-17-31(28)46-35-29(44)15-13-16-30(35)45/h11-17,23-27,32-33,37-39,41,46,49,52,54-55H,18-22H2,1-10H3/t23-,24-,25+,26-,27-,32+,33-,37-,38-,39-,41-,42-,43-/m1/s1
SMILES: C[C@]1(C2[C@@H]3C[C@@H]4[C@H]2[C@H](O1)O[C@@H]4[C@H]3I)O
InChI: InChI=1S/C10H13IO3/c1-10(12)6-4-2-3-5(6)9(14-10)13-8(3)7(4)11/h3-9,12H,2H2,1H3/t3-,4+,5-,6?,7+,8+,9+,10+/m1/s1
SMILES: COC(=O)[C@@H]1CC2=CC3=C(C=C2C[C@@H]1C(=O)OC)N=C(C(=N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H24N2O4/c1-33-27(31)21-13-19-15-23-24(16-20(19)14-22(21)28(32)34-2)30-26(18-11-7-4-8-12-18)25(29-23)17-9-5-3-6-10-17/h3-12,15-16,21-22H,13-14H2,1-2H3/t21-,22+
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]3[C@H]4C[C@@H]([C@@H]3N=N2)[C@@H]5[C@@H]4CC=C5
InChI: InChI=1S/C17H19N3O2S/c1-10-5-7-11(8-6-10)23(21,22)20-17-15-9-14(16(17)18-19-20)12-3-2-4-13(12)15/h2-3,5-8,12-17H,4,9H2,1H3/t12-,13-,14+,15-,16-,17-/m0/s1
SMILES: CN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=C(C=C3)O)(C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C21H20N2O5/c1-23-18(25)15-16(19(23)26)21(20(27)28-2,13-6-4-3-5-7-13)22-17(15)12-8-10-14(24)11-9-12/h3-11,15-17,22,24H,1-2H3/p+1/t15-,16-,17+,21+/m0/s1
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC4=C(C(=O)NS4)C(=O)O)OC)SC2)C(=O)O
InChI: InChI=1S/C17H17N7O8S4/c1-23-16(19-21-22-23)35-4-6-3-34-15-17(32-2,14(31)24(15)9(6)12(29)30)18-7(25)5-33-13-8(11(27)28)10(26)20-36-13/h15H,3-5H2,1-2H3,(H,18,25)(H,20,26)(H,27,28)(H,29,30)/t15-,17+/m1/s1
SMILES: CC#CCOC(=O)CC1=CC=C(CC1(C2CCCC2)O)N3C[C@H]4C[C@H]4C3
InChI: InChI=1S/C22H29NO3/c1-2-3-10-26-21(24)12-19-8-9-20(23-14-16-11-17(16)15-23)13-22(19,25)18-6-4-5-7-18/h8-9,16-18,25H,4-7,10-15H2,1H3/t16-,17+,22?
SMILES: CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C
InChI: InChI=1S/C41H55NO14/c1-20(2)16-24(42-36(50)56-37(5,6)7)29(45)35(49)53-25-18-41(51)33(54-34(48)23-14-12-11-13-15-23)31-39(10,32(47)30(46)28(21(25)3)38(41,8)9)26(44)17-27-40(31,19-52-27)55-22(4)43/h11-15,20,24-27,29,31,33,44-45,51H,16-19H2,1-10H3,(H,42,50)/t24-,25-,26-,27+,29+,31-,33-,39+,40-,41+/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@@H](N(N=C2/C(=C\C3=CC=C(C=C3)Cl)/C1)C(=O)C)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C23H22Cl2N2O/c1-14-11-18(13-16-3-7-19(24)8-4-16)22-21(12-14)23(27(26-22)15(2)28)17-5-9-20(25)10-6-17/h3-10,13-14,21,23H,11-12H2,1-2H3/b18-13-/t14-,21-,23-/m0/s1
SMILES: CC[C@@H]1[C@](OC2(O1)CCCC2)(C)[C@@H]([C@@H](C)/C=C/C)O
InChI: InChI=1S/C16H28O3/c1-5-9-12(3)14(17)15(4)13(6-2)18-16(19-15)10-7-8-11-16/h5,9,12-14,17H,6-8,10-11H2,1-4H3/b9-5+/t12-,13+,14+,15+/m0/s1
SMILES: C[C@H]1CC[C@H]2[C@@]([C@@H]1CCC(=CCCC(=O)C)C)(CCCC2(C)C)C
InChI: InChI=1S/C23H40O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,18,20-21H,7-8,10-16H2,1-6H3/t18-,20+,21+,23+/m0/s1
SMILES: CCNC1=NC=NC2=C1OC=C2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C13H17N3O5/c1-2-14-13-12-8(15-5-16-13)6(4-20-12)11-10(19)9(18)7(3-17)21-11/h4-5,7,9-11,17-19H,2-3H2,1H3,(H,14,15,16)/t7-,9-,10-,11+/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=C(C=C3)O)(CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-6-4-3-5-7-13)23-18(16)14-8-10-15(25)11-9-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18+,22-/m1/s1
SMILES: CC1=C[C@@H]2[C@](CC1)(C3([C@@H](C[C@H](C34CO4)O2)O)C)COC(=O)/C=C(\C)/CCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H44O6Si/c1-18-9-11-26(21(13-18)33-22-15-20(28)25(26,6)27(22)17-31-27)16-30-23(29)14-19(2)10-12-32-34(7,8)24(3,4)5/h13-14,20-22,28H,9-12,15-17H2,1-8H3/b19-14+/t20-,21-,22-,25?,26-,27?/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H](C([C@@H]3N2C=CC4=CC=CC=C34)(C#N)C#N)C5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C27H17Cl2N3O/c28-21-11-10-19(14-22(21)29)23-24(25(33)18-7-2-1-3-8-18)32-13-12-17-6-4-5-9-20(17)26(32)27(23,15-30)16-31/h1-14,23-24,26H/t23-,24+,26-/m1/s1
SMILES: C[C@@]12CC[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCOCC4=CC=CC=N4
InChI: InChI=1S/C20H29NO5/c1-19-11-9-15-6-5-7-16(20(15,26-25-19)18(22-2)24-19)10-13-23-14-17-8-3-4-12-21-17/h3-4,8,12,15-16,18H,5-7,9-11,13-14H2,1-2H3/t15-,16+,18+,19-,20-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C=CC6=CC(=C(C=C6)O)OC)C(=O)C(=CC5=O)C
InChI: InChI=1S/C34H31NO6/c1-4-19-5-9-21(10-6-19)35-33(39)24-13-12-22-23(11-7-20-8-14-27(36)29(16-20)41-3)30-26(17-25(22)31(24)34(35)40)28(37)15-18(2)32(30)38/h5-12,14-16,23-25,31,36H,4,13,17H2,1-3H3/t23-,24-,25+,31-/m0/s1
SMILES: CC[N+](CC)(COC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C)C5CCCCC5.[I-]
InChI: InChI=1S/C31H50NO4.HI/c1-5-32(6-2,23-10-8-7-9-11-23)21-35-29(34)36-24-16-18-30(3)22(20-24)12-13-25-26-14-15-28(33)31(26,4)19-17-27(25)30;/h12,23-27H,5-11,13-21H2,1-4H3;1H/q+1;/p-1/t24-,25-,26-,27-,30-,31-;/m0./s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
InChI: InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1
SMILES: C[C@H]1CC[C@H]([C@H]([C@@]12CCC(=C2)C)NC(=O)CN(C)CC(=O)OC)C(C)C
InChI: InChI=1S/C21H36N2O3/c1-14(2)17-8-7-16(4)21(10-9-15(3)11-21)20(17)22-18(24)12-23(5)13-19(25)26-6/h11,14,16-17,20H,7-10,12-13H2,1-6H3,(H,22,24)/t16-,17-,20+,21+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15-,18+,19+,20-,21+,22-,23-,24-,25+/m0/s1