EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@H]1[C@H](C2=CC\3=NC(=C(/C3=C(/C)\[O-])C)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=NCCNC6=CC=CC=N6)[O-])CC(=O)OC)CCC(=O)NCC(CO)O)C)C.[Pd+2]
InChI: InChI=1S/C45H56N8O7.Pd/c1-8-29-23(2)32-20-37-41(27(6)55)25(4)34(51-37)18-33-24(3)30(12-13-39(57)49-21-28(56)22-54)43(52-33)31(17-40(58)60-7)44-42(26(5)35(53-44)19-36(29)50-32)45(59)48-16-15-47-38-11-9-10-14-46-38;/h9-11,14,18-20,23-24,28-30,50,54-56H,8,12-13,15-17,21-22H2,1-7H3,(H,46,47)(H,48,59)(H,49,57);/q;+2/p-2/b32-20?,33-18?,36-19?,41-27+,44-31?;/t23-,24+,28?,29-,30+;/m1./s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)/N=C\C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C18H14Cl2N2O2/c19-10-2-1-9(13(20)7-10)8-21-22-16(23)14-11-3-4-12(15(14)17(22)24)18(11)5-6-18/h1-4,7-8,11-12,14-15H,5-6H2/b21-8-/t11-,12+,14-,15+
SMILES: CC(C)[C@@H]1C[C@H](C(=C)[C@@]1(C)CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C
InChI: InChI=1S/C21H44OSi2/c1-16(2)18-15-19(23(8,9)10)17(3)21(18,7)13-14-22-24(11,12)20(4,5)6/h16,18-19H,3,13-15H2,1-2,4-12H3/t18-,19+,21+/m0/s1
SMILES: C[C@@H]1CC(=C(C[C@H]1[C@@H]2C3=C(CCN2)C4=C(N3)C=CC(=C4)OC)C)C
InChI: InChI=1S/C21H28N2O/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3/t14-,17-,20-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)Br)O)OC)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C40H38BrClFN3O6/c1-40-28(37(49)46(39(40)51)24-8-11-31(43)30(42)18-24)19-27-25(34(40)22-16-29(41)35(47)32(17-22)52-2)9-10-26-33(27)38(50)45(36(26)48)23-12-14-44(15-13-23)20-21-6-4-3-5-7-21/h3-9,11,16-18,23,26-28,33-34,47H,10,12-15,19-20H2,1-2H3/t26-,27+,28-,33-,34-,40+/m0/s1
SMILES: COCCOCO[C@@H]1[C@H](N(C(=O)N([C@@H]([C@H]1OCOCCOC)COC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)COC5=CC=CC=C5
InChI: InChI=1S/C41H50N2O9/c1-45-23-25-47-31-51-39-37(29-49-35-19-11-5-12-20-35)42(27-33-15-7-3-8-16-33)41(44)43(28-34-17-9-4-10-18-34)38(30-50-36-21-13-6-14-22-36)40(39)52-32-48-26-24-46-2/h3-22,37-40H,23-32H2,1-2H3/t37-,38-,39-,40-/m1/s1
SMILES: C1[C@H]([C@@H](NC1=O)[C@@H](COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H19NO6/c22-15(12-26-19(24)13-7-3-1-4-8-13)18-16(11-17(23)21-18)27-20(25)14-9-5-2-6-10-14/h1-10,15-16,18,22H,11-12H2,(H,21,23)/t15-,16-,18+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17?,18-/m0/s1
SMILES: CC(=O)C1=CC(=C(C=C1)OC)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H23NO6/c1-12(22)13-7-8-17(26-2)14(9-13)11-27-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h7-9,15-16H,3-6,10-11H2,1-2H3/t15-,16-/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33?,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4CC=C(C[C@@H]4C3=O)Cl
InChI: InChI=1S/C22H19ClN2O3/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23)12-19(18)22(25)28/h2-10,18-19H,11-12H2,1H3,(H,24,26)/t18-,19+/m1/s1
SMILES: COC1=C(C=C(C=C1)CN(C2[C@H]3CC[C@H](C3)[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)Cl)OC
InChI: InChI=1S/C23H28ClNO5S/c1-29-21-10-3-15(11-22(21)30-2)13-25(23-17-5-4-16(12-17)20(23)14-26)31(27,28)19-8-6-18(24)7-9-19/h3,6-11,16-17,20,23,26H,4-5,12-14H2,1-2H3/t16-,17+,20-,23?/m1/s1
SMILES: CC1=CC2=C(C=C1C(C)C)C(=CC(=O)O2)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C24H27NO6/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/h8-10,13,16-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)C2=CC=CC=C2)/C=C(/C3=CC=C(C=C3)OC)\Cl)C
InChI: InChI=1S/C20H21ClO3/c1-20(2)23-18(19(24-20)15-7-5-4-6-8-15)13-17(21)14-9-11-16(22-3)12-10-14/h4-13,18-19H,1-3H3/b17-13-/t18-,19-/m0/s1
SMILES: C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1(CC[C@@H]3C2=CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)C
InChI: InChI=1S/C26H40O3/c1-16(15-22(28)29)25(5)13-10-19-17-7-8-20-23(2,3)21(27)11-12-24(20,4)18(17)9-14-26(19,25)6/h7,10,16,18,20-21,27H,8-9,11-15H2,1-6H3,(H,28,29)/t16-,18-,20?,21-,24-,25+,26-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C#C)O.C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI: InChI=1S/C11H13BrN2O5.C11H12N2O4/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9;1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18);1,5,7-9,14H,4H2,2H3,(H,12,15,16)/b2-1+;/t2*7-,8+,9+/m00/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C(=O)[O-]
InChI: InChI=1S/C14H18N2O5S/c15-22(20,21)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H2,15,20,21)/p-1/t11-,12+/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OC(=O)C6=CC=C(C=C6)O
InChI: InChI=1S/C24H23NO5/c1-25-11-10-24-16-7-9-19(29-23(28)13-2-5-15(26)6-3-13)22(24)30-21-18(27)8-4-14(20(21)24)12-17(16)25/h2-9,16-17,19,22,26-27H,10-12H2,1H3/t16-,17+,19-,22-,24-/m0/s1
SMILES: C/C=C\C=C\C(=O)N1[C@@H]([C@H](OC1(C)C)C[C@H](CC(=O)OC)N)C
InChI: InChI=1S/C17H28N2O4/c1-6-7-8-9-15(20)19-12(2)14(23-17(19,3)4)10-13(18)11-16(21)22-5/h6-9,12-14H,10-11,18H2,1-5H3/b7-6-,9-8+/t12-,13-,14-/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H]1CCCC2=CC=CC=C12)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H26N2O3/c1-13(23-20(25)16-10-4-5-11-17(16)21(23)26)19(24)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-3,7,9,13,16-18H,4-6,8,10-12H2,1H3,(H,22,24)/t13-,16-,17+,18+/m0/s1
SMILES: CC(C)(C)OC(=O)[C@@]12CC[C@@H](N1C(=O)OCC3=CC=CC=C3)[C@H](C2)O
InChI: InChI=1S/C19H25NO5/c1-18(2,3)25-16(22)19-10-9-14(15(21)11-19)20(19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3/t14-,15+,19+/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)OCCl)C
InChI: InChI=1S/C20H24ClN3O4S/c1-19(2)14(18(27)28-10-21)23-16(26)13(17(23)29-19)24-15(25)12(22-20(24,3)4)11-8-6-5-7-9-11/h5-9,12-14,17,22H,10H2,1-4H3/t12?,13-,14+,17-/m1/s1
SMILES: CC[S@](=O)[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OCCCO
InChI: InChI=1S/C25H32O7S/c1-2-33(27)25-23(28-15-9-14-26)22(29-16-18-10-5-3-6-11-18)21-20(31-25)17-30-24(32-21)19-12-7-4-8-13-19/h3-8,10-13,20-26H,2,9,14-17H2,1H3/t20-,21-,22+,23+,24-,25-,33+/m1/s1
SMILES: [2H]C1=C(C23[C@H]([C@@H](C1(C(=C2[2H])[2H])[2H])C4=CC=CC=C4)C(=O)N(C3=O)C(C5=CC=CC=C5)C6=CC=CC=C6)[2H]
InChI: InChI=1S/C29H23NO2/c31-27-25-24(20-10-4-1-5-11-20)21-16-18-29(25,19-17-21)28(32)30(27)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,21,24-26H/t21?,24-,25-,29?/m1/s1/i16D,17D,18D,19D,21D
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@@H]4C(=CCN5N4C(=O)N(C5=O)C)[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C8=CC=CC=C8C=C7)O
InChI: InChI=1S/C36H31N5O5/c1-21-12-15-24(16-13-21)37-40-32(43)28-20-29-26(18-19-39-34(45)38(2)35(46)41(29)39)30(36(28,33(40)44)23-9-4-3-5-10-23)27-17-14-22-8-6-7-11-25(22)31(27)42/h3-18,28-30,37,42H,19-20H2,1-2H3/t28-,29+,30+,36+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C)CN5CCN(CC5)C6=CC=CC=C6OC
InChI: InChI=1S/C26H36N2O4/c1-17-8-9-20-18(23(29)31-26(20)19(17)10-11-25(2)24(26)32-25)16-27-12-14-28(15-13-27)21-6-4-5-7-22(21)30-3/h4-7,17-20,24H,8-16H2,1-3H3/t17-,18-,19+,20+,24-,25-,26-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C17H22FNO/c1-16(2)12-8-9-17(16,3)14(10-12)19-15(20)11-4-6-13(18)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H,19,20)/t12-,14-,17+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)N(C(=C([N+]2=O)C3=CC=CC=C3)C4=CC=CC=C4)[O-]
InChI: InChI=1S/C20H20N2O2/c23-21-17-13-7-8-14-18(17)22(24)20(16-11-5-2-6-12-16)19(21)15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18+
SMILES: C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@H]2O)O
InChI: InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12+,13+,14-,15-,16+,17-,18+/m1/s1
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O)C
InChI: InChI=1S/C40H58N6O5S/c1-39(2,3)45-35(49)31-21-28-18-12-13-19-29(28)24-46(31)25-30(47)23-42-37(51)34-40(4,5)52-38(44-34)33(36(50)41-22-27-16-10-7-11-17-27)43-32(48)20-26-14-8-6-9-15-26/h6-11,14-17,28-31,33-34,38,44,47H,12-13,18-25H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30+,31-,33+,34-,38+/m0/s1
SMILES: CC1=CC(=CC=C1)C(=CC(=O)[C@@H]([C@@H](C)C(=O)N2[C@@H](C(OC2=O)(C)C)C(C)C)OC(=O)C)C(=O)CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C49H61NO13/c1-30(2)45-49(6,7)63-48(56)50(45)46(55)32(4)41(61-33(5)52)39(54)26-37(36-22-15-17-31(3)25-36)38(53)23-16-24-58-44-43(60-29-35-20-13-10-14-21-35)42(40(27-51)62-47(44)57-8)59-28-34-18-11-9-12-19-34/h9-15,17-22,25-26,30,32,40-45,47,51H,16,23-24,27-29H2,1-8H3/t32-,40-,41-,42-,43+,44+,45-,47+/m1/s1
SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)Cl)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C17H17ClN2O3/c1-10(15(21)19-12-8-6-11(18)7-9-12)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,19,21)/t10-,13-,14+/m0/s1
SMILES: CC(C)OC1C(C(=O)NC(=O)N1[C@@H]2C[C@H]([C@@H](O2)CO)N=[N+]=[N-])(C)Cl
InChI: InChI=1S/C13H20ClN5O5/c1-6(2)23-11-13(3,14)10(21)16-12(22)19(11)9-4-7(17-18-15)8(5-20)24-9/h6-9,11,20H,4-5H2,1-3H3,(H,16,21,22)/t7-,8+,9+,11?,13?/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2CN(CC3)C)C(=O)C4=CC=C(C=C4)OC(F)(F)F
InChI: InChI=1S/C21H21F3N2O2/c1-13-3-8-18-16(11-13)17-12-25(2)10-9-19(17)26(18)20(27)14-4-6-15(7-5-14)28-21(22,23)24/h3-8,11,17,19H,9-10,12H2,1-2H3/t17-,19+/m1/s1
SMILES: CC1=C2[C@H](CCS2(=O)=O)[C@H](CC1)C(=O)NCCC3=CC=CC=C3
InChI: InChI=1S/C18H23NO3S/c1-13-7-8-16(15-10-12-23(21,22)17(13)15)18(20)19-11-9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,19,20)/t15-,16+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@H]4C(=O)CO)CO)O
InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14?,15?,16-,17+,19?,20+,21-/m1/s1
SMILES: CCCCCCCCCCCCCCCCS[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)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C58H82N2O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-27-39-68-54-42-52(60-65-44-46-30-21-18-22-31-46)50-40-47(32-23-25-36-61)49(33-24-26-37-62)55-51-41-48(66-57(63)59-43-45-28-19-17-20-29-45)34-35-53(51)67-58(54,56(50)55)64-38-4-2/h4,17-22,28-31,34-35,40-41,47,49,54-56,61-62H,2-3,5-16,23-27,32-33,36-39,42-44H2,1H3,(H,59,63)/t47-,49+,54-,55+,56+,58+/m0/s1
SMILES: C=C1[C@@H]([C@H](NC(=S)N1)C2=CC(=C(C=C2)Cl)Cl)C(=O)N3CCOCC3
InChI: InChI=1S/C16H17Cl2N3O2S/c1-9-13(15(22)21-4-6-23-7-5-21)14(20-16(24)19-9)10-2-3-11(17)12(18)8-10/h2-3,8,13-14H,1,4-7H2,(H2,19,20,24)/t13-,14+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]2CC[NH+](CC2)CC(=O)NC3=CC=CC(=C3C)C
InChI: InChI=1S/C24H38N4O2/c1-17-9-7-11-22(19(17)3)25-23(29)16-27-12-14-28(15-13-27)20(4)24(30)26-21-10-6-5-8-18(21)2/h7,9,11,18,20-21H,5-6,8,10,12-16H2,1-4H3,(H,25,29)(H,26,30)/p+2/t18-,20+,21-/m0/s1
SMILES: COC1=C(C(=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)CC4=CC=CC=C4)ON2C5=CC=CC=C5)OC)OC
InChI: InChI=1S/C27H26N2O6/c1-32-20-15-14-19(23(33-2)24(20)34-3)22-21-25(35-29(22)18-12-8-5-9-13-18)27(31)28(26(21)30)16-17-10-6-4-7-11-17/h4-15,21-22,25H,16H2,1-3H3/t21-,22-,25+/m0/s1
SMILES: CC(=O)[C@@H]1CCC(=O)[C@]12[C@H](C[C@@]34[C@@]2(CCN3C)CC(=O)C(=C4OC)OC)Cl
InChI: InChI=1S/C20H26ClNO5/c1-11(23)12-5-6-15(25)20(12)14(21)10-19-17(27-4)16(26-3)13(24)9-18(19,20)7-8-22(19)2/h12,14H,5-10H2,1-4H3/t12-,14-,18+,19+,20+/m0/s1
SMILES: COC(=O)C1=C[C@H]([C@@H]2CCCC[C@]2(O1)OC)C3=CC=CC=C3
InChI: InChI=1S/C18H22O4/c1-20-17(19)16-12-14(13-8-4-3-5-9-13)15-10-6-7-11-18(15,21-2)22-16/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3/t14-,15-,18+/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4)CSC5=CC=CC=C5N
InChI: InChI=1S/C31H32N2O5S2/c1-21-28(20-39-29-13-6-5-12-27(29)32)37-31(38-30(21)23-16-14-22(19-34)15-17-23)24-8-7-9-25(18-24)33-40(35,36)26-10-3-2-4-11-26/h2-18,21,28,30-31,33-34H,19-20,32H2,1H3/t21-,28+,30+,31?/m0/s1
SMILES: CC1=CC2=C(C=C1)N(C=C2)C[C@@H]3C/C=C/[C@@H]([C@@H](C(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)CC(=O)O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C37H44N6O8/c1-23-8-13-31-26(18-23)14-17-42(31)22-24-6-5-7-28(25-9-11-27(12-10-25)43(50)51)29(19-33(45)46)34(47)41-37(15-3-2-4-16-37)36(49)40-30(20-32(38)44)35(48)39-21-24/h5,7-14,17-18,24,28-30H,2-4,6,15-16,19-22H2,1H3,(H2,38,44)(H,39,48)(H,40,49)(H,41,47)(H,45,46)/b7-5+/t24-,28-,29+,30+/m1/s1
SMILES: CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C17H20N2OS2/c1-21-17-19-14-5-4-13(9-15(14)22-17)18-16(20)8-12-7-10-2-3-11(12)6-10/h4-5,9-12H,2-3,6-8H2,1H3,(H,18,20)/t10-,11+,12-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C3=CSC(=N3)C4=CC=CC=C4
InChI: InChI=1S/C19H22N2OS/c22-19(21-11-10-14-6-4-5-9-16(14)12-21)17-13-23-18(20-17)15-7-2-1-3-8-15/h1-3,7-8,13-14,16H,4-6,9-12H2/t14-,16+/m1/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC6=CC=CC=C6F)OCC=C)CCCCO)CCCCO)C(=O)C7=CC=C(C=C7)C#N
InChI: InChI=1S/C50H53FN4O9/c1-3-26-62-50-46(54(2)49(58)35-18-14-33(30-52)15-19-35)29-44(53-63-31-34-16-20-38(21-17-34)55(59)60)41-27-36(10-6-8-24-56)40(12-7-9-25-57)47(48(41)50)42-28-39(22-23-45(42)64-50)61-32-37-11-4-5-13-43(37)51/h3-5,11,13-23,27-28,36,40,46-48,56-57H,1,6-10,12,24-26,29,31-32H2,2H3/t36-,40+,46-,47+,48+,50+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)CO)NP(=O)(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C19H24NO2P/c21-15-16-9-7-8-14-19(16)20-23(22,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-6,10-13,16,19,21H,7-9,14-15H2,(H,20,22)/t16-,19-/m1/s1
SMILES: C=CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C13H16N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h2,4-5,7-9,13,20-21H,1,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
SMILES: C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)C([C@H]3CCCC=C3)O)CCI
InChI: InChI=1S/C15H20INO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11?,14+,15+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@@H]([C@@H]1OCC2=CC=CC=C2)Cl)COCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C27H29ClO4/c28-27-25(31-19-23-14-8-3-9-15-23)16-24(30-18-22-12-6-2-7-13-22)26(32-27)20-29-17-21-10-4-1-5-11-21/h1-15,24-27H,16-20H2/t24-,25+,26+,27-/m0/s1
SMILES: CC1=C[C@@H]2N(O[C@@H]1[C@@H]3[C@@H](C(=O)N3N2C(=O)OCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H28N4O6/c1-20-17-25-33(31(39)40-19-22-13-7-3-8-14-22)34-27(28(20)41-35(25)29(37)23-15-9-4-10-16-23)26(30(34)38)32-24(36)18-21-11-5-2-6-12-21/h2-17,25-28H,18-19H2,1H3,(H,32,36)/t25-,26-,27-,28-/m0/s1
SMILES: C/C=C(/C)\C(=O)OC1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(C)(C)O
InChI: InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17?,20+/m0/s1
SMILES: CC1(OC[C@@H]2C[C@H]([C@@H]3[C@H]([C@@H]2O1)OC(O3)(C)C)OCC4=CC=CC=C4)C
InChI: InChI=1S/C20H28O5/c1-19(2)22-12-14-10-15(21-11-13-8-6-5-7-9-13)17-18(16(14)23-19)25-20(3,4)24-17/h5-9,14-18H,10-12H2,1-4H3/t14-,15+,16+,17+,18-/m0/s1
SMILES: C[C@@]1(CC(=O)[C@]23[C@]4([C@H](CCC([C@@H]4[C@@H]([C@@H]([C@]2(O1)C)O)OC(=O)NCCOC)(C)C)OC(O3)N(C)C)C)C=C
InChI: InChI=1S/C27H44N2O8/c1-10-24(4)15-16(30)27-25(5)17(34-22(36-27)29(7)8)11-12-23(2,3)19(25)18(20(31)26(27,6)37-24)35-21(32)28-13-14-33-9/h10,17-20,22,31H,1,11-15H2,2-9H3,(H,28,32)/t17-,18-,19-,20-,22?,24-,25-,26+,27-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=CCC7=CC=CC=C7O)OC8(O5)CC9=CC=CC=C9C8
InChI: InChI=1S/C48H55N3O11/c1-46(2,3)59-38(54)22-21-34(28-52)49-43(55)35-15-9-23-50(35)45(57)48-26-37-39-40(61-47(60-39)24-32-12-4-5-13-33(32)25-47)42(48)62-51(41(48)44(56)58-37)27-30-19-17-29(18-20-30)10-8-14-31-11-6-7-16-36(31)53/h4-8,10-13,16-20,34-35,37,39-42,52-53H,9,14-15,21-28H2,1-3H3,(H,49,55)/t34-,35+,37+,39-,40-,41-,42+,48-/m0/s1
SMILES: CC1(O[C@H]2[C@H](N(S(=O)(=O)N([C@@H]([C@@H]2O1)COC3=CC=CC=C3)CC(=O)OC)CC4=CC(=CC=C4)I)COC5=CC=CC=C5)C
InChI: InChI=1S/C31H35IN2O8S/c1-31(2)41-29-26(20-39-24-13-6-4-7-14-24)33(18-22-11-10-12-23(32)17-22)43(36,37)34(19-28(35)38-3)27(30(29)42-31)21-40-25-15-8-5-9-16-25/h4-17,26-27,29-30H,18-21H2,1-3H3/t26-,27-,29+,30+/m1/s1
SMILES: CCOC(=O)/C=C/[C@@H]1[C@H](CN2C(O1)C3=CC=CC=C3C2=O)O
InChI: InChI=1S/C16H17NO5/c1-2-21-14(19)8-7-13-12(18)9-17-15(20)10-5-3-4-6-11(10)16(17)22-13/h3-8,12-13,16,18H,2,9H2,1H3/b8-7+/t12-,13+,16?/m0/s1
SMILES: COCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C16H17F3N2O4/c1-9-12(14(22)25-8-7-24-2)13(21-15(23)20-9)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,1,7-8H2,2H3,(H2,20,21,23)/t12-,13+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CC(=O)NC(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C18H21N3O4/c22-15(20-18(25)19-10-12-6-2-1-3-7-12)11-21-16(23)13-8-4-5-9-14(13)17(21)24/h1-3,6-7,13-14H,4-5,8-11H2,(H2,19,20,22,25)/t13-,14-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C3=CN(N=C3C4=CN=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H26N4O/c29-24(27-14-12-18-7-4-5-8-20(18)16-27)22-17-28(21-10-2-1-3-11-21)26-23(22)19-9-6-13-25-15-19/h1-3,6,9-11,13,15,17-18,20H,4-5,7-8,12,14,16H2/t18-,20+/m1/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@H]4CCCN4[C@@]5([C@@H]3C2=O)C6=C(C(=C(C=C6)Cl)C)NC5=O
InChI: InChI=1S/C24H21Cl2N3O3/c1-11-14(25)5-3-6-16(11)29-21(30)18-17-7-4-10-28(17)24(19(18)22(29)31)13-8-9-15(26)12(2)20(13)27-23(24)32/h3,5-6,8-9,17-19H,4,7,10H2,1-2H3,(H,27,32)/t17-,18+,19+,24-/m1/s1
SMILES: C[C@@H](CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChI: InChI=1S/C20H30O2/c1-13(12-21)15-10-14-6-7-18-19(2,3)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t13-,18-,20+/m0/s1
SMILES: CCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C24H32F3IN2O7/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/h8-9,11,17-18,21,31-32,34H,3-7,10,12-13H2,1-2H3,(H,29,35)/t17-,18+,21+/m1/s1
SMILES: C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CC=C/C2=C\Br)C
InChI: InChI=1S/C22H39BrOSi/c1-17(10-8-14-21(2,3)24-25(5,6)7)19-12-13-20-18(16-23)11-9-15-22(19,20)4/h9,11,16-17,19-20H,8,10,12-15H2,1-7H3/b18-16+/t17-,19-,20+,22-/m1/s1
SMILES: COC1=CC(=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)C4CC4)OC
InChI: InChI=1S/C17H20N2O5S2/c1-23-11-5-6-12(14(7-11)24-2)19-13-8-26(21,22)9-15(13)25-17(19)18-16(20)10-3-4-10/h5-7,10,13,15H,3-4,8-9H2,1-2H3/t13-,15-/m1/s1
SMILES: C1CC(=O)[C@H]2[C@@H]1[C@@H]3[C@]4([C@@H]5C=C([C@H]([C@H]4[C@H]2O3)O5)SC6=CC=CC=C6)S(=O)(=O)C7=CC=CC=C7
InChI: InChI=1S/C25H22O5S2/c26-17-12-11-16-20(17)23-21-22-18(31-14-7-3-1-4-8-14)13-19(29-22)25(21,24(16)30-23)32(27,28)15-9-5-2-6-10-15/h1-10,13,16,19-24H,11-12H2/t16-,19+,20-,21+,22-,23+,24-,25-/m1/s1
SMILES: C1=CC=C2C3[C@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=CC=C6OC(=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C31H20BrNO4/c32-18-15-13-17(14-16-18)31(36)37-24-12-6-5-11-23(24)33-29(34)27-25-19-7-1-2-8-20(19)26(28(27)30(33)35)22-10-4-3-9-21(22)25/h1-16,25-28H/t25?,26?,27-,28-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]([C@@H]1C2=CC3=C(C=C2)OCO3)COC(=O)N4C=CN=C4
InChI: InChI=1S/C22H30N2O5Si/c1-22(2,3)30(4,5)29-12-17-16(11-26-21(25)24-9-8-23-13-24)20(17)15-6-7-18-19(10-15)28-14-27-18/h6-10,13,16-17,20H,11-12,14H2,1-5H3/t16-,17+,20+/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(C=C6)OCCO)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C31H24BrClF3N3O6/c1-38(28-21(33)8-9-23(37-28)31(34,35)36)39-29(43)17-7-6-16-18(25(17)30(39)44)12-19-26(22(41)13-20(32)27(19)42)24(16)14-2-4-15(5-3-14)45-11-10-40/h2-6,8-9,13,17-18,24-25,40H,7,10-12H2,1H3/t17-,18+,24-,25-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=C(SC(=C2C)C)NC(=O)C
InChI: InChI=1S/C19H28N2O4S/c1-10-7-6-8-15(11(10)2)21-16(23)9-25-19(24)17-12(3)13(4)26-18(17)20-14(5)22/h10-11,15H,6-9H2,1-5H3,(H,20,22)(H,21,23)/t10-,11-,15+/m1/s1
SMILES: CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(C)C
InChI: InChI=1S/C19H27N5O4/c1-4-5-6-7-8-13-22-17(21-11(2)3)14-18(23-13)24(10-20-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,4-6,9H2,1-3H3,(H,21,22,23)/t12-,15-,16-,19-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)N(CC8=CC=C(C=C8)F)C(=O)C9=CC=C(C=C9)C#N
InChI: InChI=1S/C59H62FN3O8/c1-2-33-68-59-54(63(39-41-19-25-46(60)26-20-41)58(66)44-21-17-40(38-61)18-22-44)37-52(62-71-55-16-8-11-34-67-55)50-35-45(14-6-9-31-64)49(15-7-10-32-65)56(57(50)59)51-36-48(29-30-53(51)70-59)69-47-27-23-43(24-28-47)42-12-4-3-5-13-42/h2-5,12-13,17-30,35-36,45,49,54-57,64-65H,1,6-11,14-16,31-34,37,39H2/t45-,49+,54-,55?,56+,57+,59+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1C2=CC=C(C=C2)F)CO)O)O)O
InChI: InChI=1S/C12H16FNO4/c13-7-1-3-8(4-2-7)14-5-10(16)12(18)11(17)9(14)6-15/h1-4,9-12,15-18H,5-6H2/t9-,10+,11-,12-/m1/s1
SMILES: C[C@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@@H](C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC
InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/p-1/t15-,16+,17+,18-,22-,27-,29-/m0/s1
SMILES: C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)O)OC)OC
InChI: InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)22(28-5)20(26)18(14)19-15(21(12(11)2)32-13(3)25)9-17-23(24(19)29-6)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3/t11-,12-,21-/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)Br)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H18BrNO5/c1-14-6-8-15(9-7-14)22-20-21(26(33)29(25(20)32)17-12-10-16(28)11-13-17)27(34-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: C=C1[C@@H]([C@H](N2C(=NC(=N2)CCCO)N1)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H23N5O2/c1-15-19(21(29)24-17-11-6-3-7-12-17)20(16-9-4-2-5-10-16)27-22(23-15)25-18(26-27)13-8-14-28/h2-7,9-12,19-20,28H,1,8,13-14H2,(H,24,29)(H,23,25,26)/t19-,20+/m0/s1
SMILES: CC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OC2=CC=CC=C2CC=C)CO)O)O
InChI: InChI=1S/C17H23NO6/c1-3-6-11-7-4-5-8-12(11)23-17-14(18-10(2)20)16(22)15(21)13(9-19)24-17/h3-5,7-8,13-17,19,21-22H,1,6,9H2,2H3,(H,18,20)/t13-,14-,15+,16-,17-/m0/s1
SMILES: C(CC(=O)NN)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C10H20N2O7/c11-12-6(14)2-1-3-18-10-9(17)8(16)7(15)5(4-13)19-10/h5,7-10,13,15-17H,1-4,11H2,(H,12,14)/t5-,7+,8+,9-,10-/m1/s1
SMILES: CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)N=CC2=CC=CC(=C2)CNC(=O)CC[C@@H](C(=O)N1)N)CC(C)C)O
InChI: InChI=1S/C27H41N5O5/c1-16(2)10-21-23(33)13-25(35)31-22(11-17(3)4)27(37)30-15-19-7-5-6-18(12-19)14-29-24(34)9-8-20(28)26(36)32-21/h5-7,12,15-17,20-23,33H,8-11,13-14,28H2,1-4H3,(H,29,34)(H,31,35)(H,32,36)/t20-,21-,22-,23-/m0/s1
SMILES: CCCNC(=O)CN(C)C(=O)COC(=O)CN1C(=O)[C@@]2(CCCC[C@@H]2C)NC1=O
InChI: InChI=1S/C19H30N4O6/c1-4-9-20-14(24)10-22(3)15(25)12-29-16(26)11-23-17(27)19(21-18(23)28)8-6-5-7-13(19)2/h13H,4-12H2,1-3H3,(H,20,24)(H,21,28)/t13-,19-/m0/s1
SMILES: C[C@H]1[C@@H](CC[C@]([C@@H]1OC(=O)C)(C)CCO[Si](C)(C)C(C)(C)C)C(=O)C
InChI: InChI=1S/C20H38O4Si/c1-14-17(15(2)21)10-11-20(7,18(14)24-16(3)22)12-13-23-25(8,9)19(4,5)6/h14,17-18H,10-13H2,1-9H3/t14-,17+,18+,20+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC=C6OC)O)C)C7=CC(=NN7C)C8=C(C9=C(S8)C=CC(=C9)Cl)C)Cl
InChI: InChI=1S/C42H36Cl2N4O6S/c1-19-9-11-22(16-28(19)44)47-38(50)24-13-12-23-26(34(24)40(47)52)17-27-39(51)48(41(53)42(27,3)36(23)35-30(49)7-6-8-31(35)54-5)33-18-29(45-46(33)4)37-20(2)25-15-21(43)10-14-32(25)55-37/h6-12,14-16,18,24,26-27,34,36,49H,13,17H2,1-5H3/t24-,26+,27-,34-,36+,42+/m0/s1