EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@H]3C(=O)N(C4=O)C5=CC=CC=C5Br
InChI: InChI=1S/C17H14BrNO2/c18-11-3-1-2-4-12(11)19-15(20)13-9-5-6-10(14(13)16(19)21)17(9)7-8-17/h1-6,9-10,13-14H,7-8H2/t9-,10+,13-,14-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC(CC6)CC7=CC=CC=C7)O)C(=C5)C(=O)C8=CC=C(C=C8)C9=CC=CC=C9)O)C
InChI: InChI=1S/C47H55NO3/c1-43-22-17-38(49)30-45(43)25-26-47(39(31-45)42(50)37-15-13-36(14-16-37)35-11-7-4-8-12-35)40(43)18-23-44(2)41(47)19-24-46(44,51)32-48-27-20-34(21-28-48)29-33-9-5-3-6-10-33/h3-16,25-26,31,34,38,40-41,49,51H,17-24,27-30,32H2,1-2H3/t38?,40-,41-,43-,44+,45+,46-,47-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCCOC)C(=O)NC3=CC=CC=C3)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=C(C=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C46H54N2O5/c1-33-12-10-26-45(2)42(25-27-46(45,52)32-48(28-11-29-53-3)44(51)47-38-15-8-5-9-16-38)40-24-18-34(30-39(49)23-17-33)31-41(40)43(50)37-21-19-36(20-22-37)35-13-6-4-7-14-35/h4-9,12-16,18-22,24,31,39,42,49,52H,10-11,17,23,25-30,32H2,1-3H3,(H,47,51)/t39-,42-,45-,46+/m0/s1
SMILES: CC1=CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC(=CC=C4)OC
InChI: InChI=1S/C23H22N2O4/c1-14-9-10-19-20(11-14)23(28)25(22(19)27)17-7-3-5-15(12-17)21(26)24-16-6-4-8-18(13-16)29-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,24,26)/t19-,20-/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)C(F)(F)F
InChI: InChI=1S/C26H21ClF3N3O3/c1-31(2)18-11-13-19(14-12-18)32-24(34)21-22(15-3-5-16(6-4-15)26(28,29)30)33(36-23(21)25(32)35)20-9-7-17(27)8-10-20/h3-14,21-23H,1-2H3/t21-,22-,23-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)N3C=NC=N3)C(=O)O)O
InChI: InChI=1S/C10H10N4O4S/c1-4(15)5-7(16)14-6(10(17)18)9(19-8(5)14)13-3-11-2-12-13/h2-5,8,15H,1H3,(H,17,18)/t4-,5+,8-/m1/s1
SMILES: CC(C)NCCOC1=CC2=C(C=C1)[C@@]3([C@H](C[C@H]([C@@]3(O2)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)O)O
InChI: InChI=1S/C28H30ClNO4/c1-18(2)30-14-15-33-22-12-13-23-25(16-22)34-28(20-8-10-21(29)11-9-20)24(17-26(31)27(23,28)32)19-6-4-3-5-7-19/h3-13,16,18,24,26,30-32H,14-15,17H2,1-2H3/t24-,26-,27-,28-/m0/s1
SMILES: CC[C@@H]1CN(CC[C@H]1CC(=O)OCC)CCCOC(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C27H37NO3/c1-3-22-21-28(18-16-25(22)20-26(29)30-4-2)17-11-19-31-27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,22,25,27H,3-4,11,16-21H2,1-2H3/t22-,25+/m1/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=C([C@H]([C@H](C(=O)N2)C(=O)OC)C3=CC=CC=C3OC)C#N
InChI: InChI=1S/C25H23N3O6S/c1-14(29)15-7-6-8-16(11-15)27-20(30)13-35-24-18(12-26)21(17-9-4-5-10-19(17)33-2)22(23(31)28-24)25(32)34-3/h4-11,21-22H,13H2,1-3H3,(H,27,30)(H,28,31)/t21-,22-/m1/s1
SMILES: C[C@@H]1[C@H]2C[C@@H](C1(C)C)[C@@H](C2=O)[C@@H](C3=CC=CC=C3)NC4=CC=CC=C4
InChI: InChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3/t15-,18-,19-,20-,21-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCN4C5=CC=CC=C5N=N4)[C@]6(C2=O)[C@@H]([C@H]7C(=O)O[C@@H]([C@@H](N7[C@@H]6C8=CC(=CC=C8)OCCO)C9=CC=CC=C9)C1=CC=CC=C1)C(=O)O
InChI: InChI=1S/C53H44N6O8/c1-33(35-16-5-2-6-17-35)54-52(65)58-42-27-26-34(15-14-28-57-43-25-12-11-24-41(43)55-56-57)31-40(42)53(51(58)64)44(49(61)62)46-50(63)67-47(37-20-9-4-10-21-37)45(36-18-7-3-8-19-36)59(46)48(53)38-22-13-23-39(32-38)66-30-29-60/h2-13,16-27,31-33,44-48,60H,28-30H2,1H3,(H,54,65)(H,61,62)/t33-,44+,45+,46+,47-,48-,53+/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)C)COC(=O)OCC(Cl)(Cl)Cl)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)OC(=O)CNC(=O)CCCCCCCCCCC
InChI: InChI=1S/C51H76Cl3N2O14P/c1-4-6-8-10-12-14-15-17-19-21-29-35-44(59)56-46-48(67-45(60)36-55-43(58)34-28-20-18-16-13-11-9-7-5-2)47(42(66-49(46)65-39(3)57)37-63-50(61)64-38-51(52,53)54)70-71(62,68-40-30-24-22-25-31-40)69-41-32-26-23-27-33-41/h22-27,30-33,42,46-49H,4-21,28-29,34-38H2,1-3H3,(H,55,58)(H,56,59)/t42-,46-,47-,48-,49+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@H](CS2)Cl)C(C)C
InChI: InChI=1S/C14H23ClO3S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14H,4-7H2,1-3H3/t9-,10+,11-,12-,14-/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(=C(C(=C8Br)Br)O)OC)C(=O)N(C7=O)C9=CC=C(C=C9)C(=O)C)C
InChI: InChI=1S/C43H35Br2ClN4O7S/c1-18-25-14-21(46)8-13-31(25)58-38(18)29-17-32(48(4)47-29)50-40(54)28-15-26-23(34(43(28,3)42(50)56)27-16-30(57-5)37(52)36(45)35(27)44)11-12-24-33(26)41(55)49(39(24)53)22-9-6-20(7-10-22)19(2)51/h6-11,13-14,16-17,24,26,28,33-34,52H,12,15H2,1-5H3/t24-,26+,28-,33-,34+,43+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4(C3=CC(=O)[C@@H]2C[C@H]1O)O)[C@](C)([C@@H](CCC(C)(C)O)O)O)C)C
InChI: InChI=1S/C29H46O8/c1-16(30)37-22-15-26(4)17-7-11-27(5)23(28(6,35)24(33)9-10-25(2,3)34)8-12-29(27,36)18(17)13-20(31)19(26)14-21(22)32/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=C(C=C6)O)Cl)Cl)C7=CC=C(C=C7)F)Cl)CC8=CC=CC=C8
InChI: InChI=1S/C38H33Cl3FN3O5/c39-30-18-25(46)10-11-27(30)32-26-12-13-28-31(34(48)44(33(28)47)24-14-16-43(17-15-24)20-21-4-2-1-3-5-21)29(26)19-37(40)35(49)45(36(50)38(32,37)41)23-8-6-22(42)7-9-23/h1-12,18,24,28-29,31-32,46H,13-17,19-20H2/t28-,29+,31-,32+,37+,38-/m0/s1
SMILES: CO[C@@H]1[C@H](OC([C@@H]([C@@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)N(C5=O)O)CO
InChI: InChI=1S/C27H21Cl2N3O8/c1-39-24-13(8-33)40-27(23(35)22(24)34)31-20-10(5-3-7-12(20)29)15-17-16(25(36)32(38)26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)31/h2-7,13,22-24,27,30,33-35,38H,8H2,1H3/t13-,22+,23-,24-,27?/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@@H]3[C@@H](O3)[C@H](O2)CCl)CCl)O)O)Cl)O
InChI: InChI=1S/C12H17Cl3O7/c13-1-4-9-10(20-9)12(3-14,21-4)22-11-8(18)7(17)6(15)5(2-16)19-11/h4-11,16-18H,1-3H2/t4-,5-,6+,7+,8-,9+,10+,11-,12+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=CC=C(C=C3)N4C(=O)CCC4=O
InChI: InChI=1S/C22H26N2O5/c25-19-11-12-20(26)24(19)17-9-7-16(8-10-17)22(28)29-14-21(27)23-13-3-5-15-4-1-2-6-18(15)23/h7-10,15,18H,1-6,11-14H2/t15-,18-/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)Cl)C
InChI: InChI=1S/C20H20ClNO3/c1-12-10-17(12)20(24)25-11-14-3-5-15(6-4-14)19(23)22-16-7-8-18(21)13(2)9-16/h3-9,12,17H,10-11H2,1-2H3,(H,22,23)/t12-,17+/m0/s1
SMILES: CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC=CC=C2C(F)(F)F)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C40H39F3N2O7/c1-2-49-38(46)32-33(29-20-12-13-21-30(29)40(41,42)43)44-39(47)45-34(32)36-37(51-24-28-18-10-5-11-19-28)35(50-23-27-16-8-4-9-17-27)31(52-36)25-48-22-26-14-6-3-7-15-26/h3-21,31,33,35-37H,2,22-25H2,1H3,(H2,44,45,47)/t31-,33+,35-,36+,37-/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)C
InChI: InChI=1S/C17H19NO2/c1-9-3-6-13(10(2)7-9)18-16(19)14-11-4-5-12(8-11)15(14)17(18)20/h3,6-7,11-12,14-15H,4-5,8H2,1-2H3/t11-,12-,14-,15-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[C@@H](C2=CC=CC=C2)[C@H](C(=O)OC(C)(C)C)[NH3+])C(C)C.[Cl-]
InChI: InChI=1S/C25H39NO4.ClH/c1-16(2)19-13-12-17(3)14-21(19)29-22(27)15-20(18-10-8-7-9-11-18)23(26)24(28)30-25(4,5)6;/h7-11,16-17,19-21,23H,12-15,26H2,1-6H3;1H/t17-,19+,20+,21-,23-;/m1./s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=CC=C4O)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=C(C=C8)C(=O)O)O
InChI: InChI=1S/C41H31NO8/c43-32-14-8-7-13-26(32)36-25-17-18-28-35(39(48)42(38(28)47)24-15-16-27(40(49)50)33(44)19-24)30(25)20-31-37(46)29(22-9-3-1-4-10-22)21-34(45)41(31,36)23-11-5-2-6-12-23/h1-17,19,21,28,30-31,35-36,43-44H,18,20H2,(H,49,50)/t28-,30+,31-,35-,36+,41-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C19H16N2O4/c22-19(23)12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(24)25)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2,(H,22,23)/t14-,15-,18-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N.Cl
InChI: InChI=1S/C23H46N6O13.ClH/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;/h5-23,30-36H,1-4,24-29H2;1H/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2NC(=O)CSC3=NNC(=N3)CC4=CC=CC=C4
InChI: InChI=1S/C18H22N4OS/c23-17(19-15-9-13-6-7-14(15)8-13)11-24-18-20-16(21-22-18)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,19,23)(H,20,21,22)/t13-,14-,15-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](CC2=O)CCCO)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H28O3/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)20(21)14(3-2-10-22)12-19(21)24/h5,7,11,14,17-18,20,22-23H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,20+,21-/m1/s1
SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4N=CC5=C(C=CC(=C5)[N+](=O)[O-])[O-])C
InChI: InChI=1S/C26H36N2O3/c1-25-13-4-3-5-18(25)6-8-20-21-9-11-24(26(21,2)14-12-22(20)25)27-16-17-15-19(28(30)31)7-10-23(17)29/h7,10,15-16,18,20-22,24,29H,3-6,8-9,11-14H2,1-2H3/p-1/t18-,20+,21+,22+,24+,25+,26+/m1/s1
SMILES: CC1=C2[C@H]3C=CC[C@H]3[C@H](NC2=C(C=C1)OC)C4=CC=C(C=C4)S(=O)(=O)N5CCOCC5
InChI: InChI=1S/C24H28N2O4S/c1-16-6-11-21(29-2)24-22(16)19-4-3-5-20(19)23(25-24)17-7-9-18(10-8-17)31(27,28)26-12-14-30-15-13-26/h3-4,6-11,19-20,23,25H,5,12-15H2,1-2H3/t19-,20+,23+/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=C(C=C2)CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OCO6)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C35H44N2O13/c1-33(2,3)49-24(40)13-11-21(16-38)36-32(43)35-14-22-25-26(46-18-45-25)28(35)50-37(27(35)30(41)47-22)15-20-8-6-19(7-9-20)10-12-23(39)48-29-31(42)44-17-34(29,4)5/h6-10,12,21-22,25-29,38H,11,13-18H2,1-5H3,(H,36,43)/t21-,22+,25-,26-,27-,28+,29-,35-/m0/s1
SMILES: CC(C)(C)C1=CC2=C3C(=CNC3=C1)C[C@@H]4[C@@H]2C[C@H](CN4C)CNC(=O)C5=CC(=CN=C5)Br
InChI: InChI=1S/C26H31BrN4O/c1-26(2,3)18-8-21-20-5-15(10-30-25(32)17-6-19(27)13-28-11-17)14-31(4)23(20)7-16-12-29-22(9-18)24(16)21/h6,8-9,11-13,15,20,23,29H,5,7,10,14H2,1-4H3,(H,30,32)/t15-,20+,23+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@H](N4CCCN4[C@@H]3C2=O)C5=CC=C(C=C5)Cl)Cl
InChI: InChI=1S/C21H19Cl2N3O2/c1-12-3-8-15(11-16(12)23)26-20(27)17-18(13-4-6-14(22)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19+/m1/s1
SMILES: C[C@@]12CC[C@@H]3C[C@H]1[C@H](C4=CC=CC=C4O2)OC3(C)C
InChI: InChI=1S/C17H22O2/c1-16(2)11-8-9-17(3)13(10-11)15(19-16)12-6-4-5-7-14(12)18-17/h4-7,11,13,15H,8-10H2,1-3H3/t11-,13+,15+,17-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC=C)[C@H]1[C@@H](CN1CC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C25H32N2O2/c1-5-12-22(26-24(28)29-25(2,3)4)23-21(20-15-10-7-11-16-20)18-27(23)17-19-13-8-6-9-14-19/h5-11,13-16,21-23H,1,12,17-18H2,2-4H3,(H,26,28)/t21-,22-,23+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)S)OC(=O)C)C)O)F)C)F
InChI: InChI=1S/C23H28F2O5S/c1-11-7-14-15-9-17(24)16-8-13(27)5-6-20(16,3)22(15,25)18(28)10-21(14,4)23(11,19(29)31)30-12(2)26/h5-6,8,11,14-15,17-18,28H,7,9-10H2,1-4H3,(H,29,31)/t11-,14+,15+,17+,18+,20+,21+,22+,23+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=C(C=CC(=C2)Cl)OC
InChI: InChI=1S/C18H23ClN2O5/c1-11-5-3-4-6-14(11)20-18(24)21-16(22)10-26-17(23)13-9-12(19)7-8-15(13)25-2/h7-9,11,14H,3-6,10H2,1-2H3,(H2,20,21,22,24)/t11-,14+/m0/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=CC=C6)C(=O)N(C3=O)C7=CC=CC=C7)O
InChI: InChI=1S/C34H30N2O7/c1-42-20-15-25(37)30(26(16-20)43-2)28-21-13-14-22-27(33(40)35(31(22)38)18-9-5-3-6-10-18)23(21)17-24-29(28)34(41)36(32(24)39)19-11-7-4-8-12-19/h3-13,15-16,22-24,27-29,37H,14,17H2,1-2H3/t22-,23+,24+,27-,28-,29+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=C(OC=C4)C
InChI: InChI=1S/C23H28N4O2S/c1-16-8-6-7-11-20(16)24-21(28)15-30-23-26-25-22(19-12-13-29-17(19)2)27(23)14-18-9-4-3-5-10-18/h3-5,9-10,12-13,16,20H,6-8,11,14-15H2,1-2H3,(H,24,28)/t16-,20-/m1/s1
SMILES: CCCCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C18H26N2O5/c1-2-3-4-5-6-7-8-9-13-11-20(18(24)19-17(13)23)16-10-14(22)15(12-21)25-16/h11,14-16,21-22H,2-7,10,12H2,1H3,(H,19,23,24)/t14-,15+,16+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(COC(=O)C)O
InChI: InChI=1S/C17H28O3/c1-10-5-6-12-14(10)15-13(16(15,3)4)7-8-17(12,19)9-20-11(2)18/h10,12-15,19H,5-9H2,1-4H3/t10-,12-,13-,14-,15-,17+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CN)CSC5=CC=CC=N5
InChI: InChI=1S/C31H32N2O3S/c1-21-28(20-37-29-8-4-5-17-33-29)35-31(36-30(21)24-11-9-22(19-34)10-12-24)25-15-13-23(14-16-25)27-7-3-2-6-26(27)18-32/h2-17,21,28,30-31,34H,18-20,32H2,1H3/t21-,28+,30+,31+/m0/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCC3=CC=CC=C3)O)O)O
InChI: InChI=1S/C24H40O11Si/c1-36(2,3)10-9-31-23-19(29)18(28)21(16(12-26)34-23)35-24-20(30)22(17(27)15(11-25)33-24)32-13-14-7-5-4-6-8-14/h4-8,15-30H,9-13H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1
SMILES: CC[NH+](CC)CC.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=S)([O-])OC6=C(C=C(C=C6Cl)Cl)Cl
InChI: InChI=1S/C37H34Cl3N2O9PS.C6H15N/c1-22-20-42(36(44)41-35(22)43)33-19-31(50-52(45,53)51-34-29(39)17-26(38)18-30(34)40)32(49-33)21-48-37(23-7-5-4-6-8-23,24-9-13-27(46-2)14-10-24)25-11-15-28(47-3)16-12-25;1-4-7(5-2)6-3/h4-18,20,31-33H,19,21H2,1-3H3,(H,45,53)(H,41,43,44);4-6H2,1-3H3/t31-,32+,33+,52?;/m0./s1
SMILES: CC(=O)O[C@H]1C[C@]2(C(=C([C@@]1(C2(OC)OC)Cl)Cl)Cl)Cl
InChI: InChI=1S/C11H12Cl4O4/c1-5(16)19-6-4-9(14)7(12)8(13)10(6,15)11(9,17-2)18-3/h6H,4H2,1-3H3/t6-,9+,10-/m0/s1
SMILES: CCN(CC)C(=O)C1=C(C2=C(C=C1CC3([C@H]4[C@@H]([C@@H](O3)C=O)OC(O4)(C)C)O)OCO2)OC
InChI: InChI=1S/C22H29NO9/c1-6-23(7-2)20(25)15-12(8-13-16(18(15)27-5)29-11-28-13)9-22(26)19-17(14(10-24)30-22)31-21(3,4)32-19/h8,10,14,17,19,26H,6-7,9,11H2,1-5H3/t14-,17+,19+,22?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=C(N=C3N2C=CC=C3)Cl
InChI: InChI=1S/C20H24ClN3O3/c1-13-6-5-7-15(14(13)2)22-18(25)12-27-19(26)10-9-16-20(21)23-17-8-3-4-11-24(16)17/h3-4,8-11,13-15H,5-7,12H2,1-2H3,(H,22,25)/b10-9+/t13-,14-,15+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2C(=O)OC)CO)O)O
InChI: InChI=1S/C16H21NO8/c1-8(19)17-12-14(21)13(20)11(7-18)25-16(12)24-10-6-4-3-5-9(10)15(22)23-2/h3-6,11-14,16,18,20-21H,7H2,1-2H3,(H,17,19)/t11-,12-,13-,14-,16-/m1/s1
SMILES: COC(=O)[C@]1(CCC=C[C@@H]1OC(=O)C2=CC=CC=C2)[NH3+].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C15H17NO4.C2HF3O2/c1-19-14(18)15(16)10-6-5-9-12(15)20-13(17)11-7-3-2-4-8-11;3-2(4,5)1(6)7/h2-5,7-9,12H,6,10,16H2,1H3;(H,6,7)/t12-,15+;/m0./s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4=CC=C(C=C4)OC)[C@@]5(C2=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC[C@@H](C1=CC=CC=C1)O
InChI: InChI=1S/C59H50N4O8/c1-37(40-15-7-3-8-16-40)61-58(69)62-48-34-27-39(24-23-38-25-32-46(70-2)33-26-38)35-47(48)59(57(62)68)50(55(66)60-36-49(65)41-17-9-4-10-18-41)52-56(67)71-53(43-21-13-6-14-22-43)51(42-19-11-5-12-20-42)63(52)54(59)44-28-30-45(64)31-29-44/h3-22,25-35,37,49-54,64-65H,36H2,1-2H3,(H,60,66)(H,61,69)/t37-,49+,50-,51-,52-,53+,54+,59-/m1/s1
SMILES: COC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N4[C@@H]3OCCC4)O2
InChI: InChI=1S/C13H15NO5/c1-17-11(16)8-7-3-4-13(19-7)9(8)10(15)14-5-2-6-18-12(13)14/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8+,9+,12-,13+/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](COCC2=CC=CC=C2)OC)C3=CC=CC=C3
InChI: InChI=1S/C21H23NO5/c1-15-19(17-11-7-4-8-12-17)27-21(24)22(15)20(23)18(25-2)14-26-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/t15-,18+,19-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)N2C(=O)[C@@H]3[C@H](N4CCCN4[C@H]3C2=O)C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C24H27N3O3/c1-14-12-15(2)20(16(3)13-14)27-23(28)19-21(17-6-8-18(30-4)9-7-17)25-10-5-11-26(25)22(19)24(27)29/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21-,22-/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@]2(CC3=C(C=CC=C3Cl)N4[C@@H]2CCCC4)C(=O)NC1=S
InChI: InChI=1S/C20H24ClN3O2S/c1-3-12(2)24-18(26)20(17(25)22-19(24)27)11-13-14(21)7-6-8-15(13)23-10-5-4-9-16(20)23/h6-8,12,16H,3-5,9-11H2,1-2H3,(H,22,25,27)/t12-,16-,20+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)/C=C/C2=C(N=C3N2C=CC=C3)Cl
InChI: InChI=1S/C20H23ClN4O4/c1-13-6-2-3-7-14(13)22-20(28)24-17(26)12-29-18(27)10-9-15-19(21)23-16-8-4-5-11-25(15)16/h4-5,8-11,13-14H,2-3,6-7,12H2,1H3,(H2,22,24,26,28)/b10-9+/t13-,14+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3(CCC(OO3)[C@H](C)C(=O)O)C)O)(CCCC2(C)C)C
InChI: InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-23(19,6)24(16,27)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26)/t16-,17+,18?,19+,22?,23+,24-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@@H]([C@@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C26H15BrClNO5/c27-14-7-11-16(12-8-14)29-24(32)19-20(25(29)33)26(34-21(19)13-5-9-15(28)10-6-13)22(30)17-3-1-2-4-18(17)23(26)31/h1-12,19-21H/t19-,20-,21-/m0/s1
SMILES: CC1=CC(=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCSC)C(=O)N(C4=O)C5CCCC5)Cl
InChI: InChI=1S/C22H26ClN3O3S/c1-11-9-12(23)10-14-18(11)24-21(29)22(14)17-16(15(25-22)7-8-30-2)19(27)26(20(17)28)13-5-3-4-6-13/h9-10,13,15-17,25H,3-8H2,1-2H3,(H,24,29)/p+1/t15-,16-,17+,22-/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)NCC3=CC4=C(C=C3)OCO4)C(=O)[O-]
InChI: InChI=1S/C16H17NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-2,5,10-11,13-14H,3-4,6-7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,13-,14+/m1/s1
SMILES: CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H]2[C@@H]3C[C@H]([C@H]2N)C4=CC=CC=C34
InChI: InChI=1S/C22H25N3O2/c1-24-21(26)18(11-13-7-3-2-4-8-13)25-22(27)19-16-12-17(20(19)23)15-10-6-5-9-14(15)16/h2-10,16-20H,11-12,23H2,1H3,(H,24,26)(H,25,27)/t16-,17+,18-,19+,20-/m1/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H]([C@@H]3COC4=CC=CC=C4[C@H]3N2C1=O)C(=O)OC
InChI: InChI=1S/C19H22N2O5/c1-3-4-9-20-17(22)16-14(18(23)25-2)12-10-26-13-8-6-5-7-11(13)15(12)21(16)19(20)24/h5-8,12,14-16H,3-4,9-10H2,1-2H3/t12-,14-,15+,16-/m0/s1
SMILES: CN1CC[C@@]23COC4=C(C=CC(=C42)C[C@@H]1[C@@]3(/C=C\C(=O)OC)NC(=O)C5=CC=C(C=C5)OC)OC
InChI: InChI=1S/C27H30N2O6/c1-29-14-13-26-16-35-24-20(33-3)10-7-18(23(24)26)15-21(29)27(26,12-11-22(30)34-4)28-25(31)17-5-8-19(32-2)9-6-17/h5-12,21H,13-16H2,1-4H3,(H,28,31)/b12-11-/t21-,26-,27-/m1/s1
SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)COC(=O)NCCCCCCCCCC(=O)NC5=C(OC6=C5C=C7C(=CC(=O)OC7=C6C)C)C)O)C)O)F)C
InChI: InChI=1S/C47H59FN2O10/c1-26-20-39(55)60-41-28(3)42-33(23-32(26)41)40(29(4)59-42)50-38(54)14-12-10-8-7-9-11-13-19-49-43(56)58-25-37(53)47(57)27(2)21-35-34-16-15-30-22-31(51)17-18-44(30,5)46(34,48)36(52)24-45(35,47)6/h17-18,20,22-23,27,34-36,52,57H,7-16,19,21,24-25H2,1-6H3,(H,49,56)(H,50,54)/t27-,34?,35?,36?,44?,45?,46+,47+/m1/s1
SMILES: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)[C@H]3CN(C(=O)[C@]34CCC(=O)N4CC5=CC=CC=C5)O
InChI: InChI=1S/C27H29N3O5/c1-26(2,3)35-25(33)28-16-20(19-11-7-8-12-22(19)28)21-17-30(34)24(32)27(21)14-13-23(31)29(27)15-18-9-5-4-6-10-18/h4-12,16,21,34H,13-15,17H2,1-3H3/t21-,27+/m1/s1
SMILES: C[C@@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15?/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=C5C=CC(=CC5=CC(=N4)C6=CC=C(C=C6)OC)N(C)C)C(=O)NS(=O)(=O)C7CC7
InChI: InChI=1S/C44H56N6O9S/c1-43(2,3)59-42(54)46-35-13-11-9-7-8-10-12-29-25-44(29,41(53)48-60(55,56)33-19-20-33)47-38(51)37-24-32(26-50(37)40(35)52)58-39-34-21-16-30(49(4)5)22-28(34)23-36(45-39)27-14-17-31(57-6)18-15-27/h10,12,14-18,21-23,29,32-33,35,37H,7-9,11,13,19-20,24-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,53)/b12-10-/t29-,32-,35+,37+,44-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)OC(C)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C14H20N5O6P/c1-8-6-19(13(21)16-12(8)20)11-5-9(17-18-15)10(24-11)7-23-26(22)25-14(2,3)4/h6,9-11H,5,7H2,1-4H3/p+1/t9-,10+,11+/m0/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)CC(=O)OC
InChI: InChI=1S/C23H36O7/c1-7-9-10-15(3)23(28-6)16(4)18(29-22(26)14-21(25)27-5)13-19-17(8-2)11-12-20(24)30-19/h7,9,11-12,15-19,23H,8,10,13-14H2,1-6H3/b9-7+/t15-,16-,17+,18+,19+,23+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C)S
InChI: InChI=1S/C45H62OSSi/c1-33(2)16-15-17-34(3)45(47)31-28-42-40-25-24-35-32-36(26-29-43(35,4)41(40)27-30-44(42,45)5)46-48(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-42,47H,15-17,24-32H2,1-5H3/t34-,35+,36-,40-,41+,42+,43+,44+,45+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1S/C18H23N3O7/c1-11-5-3-4-6-13(11)19-18(24)20-16(22)10-28-17(23)12-7-8-15(27-2)14(9-12)21(25)26/h7-9,11,13H,3-6,10H2,1-2H3,(H2,19,20,22,24)/t11-,13-/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN6CCCCCCC6
InChI: InChI=1S/C42H51N3O6S/c1-30-16-22-37(23-17-30)52(48,49)44-38(26-32-12-7-6-8-13-32)41(47)43-36-15-11-14-35(27-36)42-50-39(28-45-24-9-4-3-5-10-25-45)31(2)40(51-42)34-20-18-33(29-46)19-21-34/h6-8,11-23,27,31,38-40,42,44,46H,3-5,9-10,24-26,28-29H2,1-2H3,(H,43,47)/t31-,38+,39+,40+,42?/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NC4=CC(=CC=C4)O)N=C(S3)N)(C)CO)O
InChI: InChI=1S/C22H29N3O4S/c1-21-7-6-17(28)22(2,11-26)16(21)10-15-19(25-20(23)30-15)14(21)9-18(29)24-12-4-3-5-13(27)8-12/h3-5,8,14,16-17,26-28H,6-7,9-11H2,1-2H3,(H2,23,25)(H,24,29)/t14-,16+,17-,21+,22+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=NN(C=C2OC)C3=CC=CC=C3
InChI: InChI=1S/C20H25N3O4/c1-14-8-6-7-11-16(14)21-18(24)13-27-20(25)19-17(26-2)12-23(22-19)15-9-4-3-5-10-15/h3-5,9-10,12,14,16H,6-8,11,13H2,1-2H3,(H,21,24)/t14-,16-/m1/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C=C(Cl)Cl)C
InChI: InChI=1S/C14H16Cl2N2O3S/c1-14(2)10(7-11(15)16)12(14)13(19)18-8-3-5-9(6-4-8)22(17,20)21/h3-7,10,12H,1-2H3,(H,18,19)(H2,17,20,21)/t10-,12-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN=C(O2)C34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C22H33N3O2S/c1-13-5-3-4-6-18(13)23-19(26)14(2)28-21-25-24-20(27-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h13-18H,3-12H2,1-2H3,(H,23,26)/t13-,14-,15?,16?,17?,18+,22?/m1/s1
SMILES: CC1=C2[C@H](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](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@@H]([C@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)CC6=CC=C(C=C6)Cl
InChI: InChI=1S/C27H17Cl2NO5/c28-16-9-5-14(6-10-16)13-30-25(33)20-21(26(30)34)27(35-22(20)15-7-11-17(29)12-8-15)23(31)18-3-1-2-4-19(18)24(27)32/h1-12,20-22H,13H2/t20-,21-,22+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C2=C([C@@H](N1)C)N(C=C2)S(=O)(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C17H20N2O5S/c1-3-24-17(21)14-16(20)13-9-10-19(15(13)11(2)18-14)25(22,23)12-7-5-4-6-8-12/h4-11,14,16,18,20H,3H2,1-2H3/t11-,14+,16+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P+](=O)O[P+](=O)O[P+](=O)O[P+](=O)OC[C@H]3[C@@H](C[C@H](O3)N4C=NC5=C4NC=NC5=S)O)O
InChI: InChI=1S/C19H20N6O15P4S/c26-9-3-14(24-2-1-13(28)23-19(24)29)36-11(9)5-34-41(30)38-43(32)40-44(33)39-42(31)35-6-12-10(27)4-15(37-12)25-8-22-16-17(25)20-7-21-18(16)45/h1-2,7-12,14-15,26-27H,3-6H2/q+2/p+2/t9-,10+,11+,12-,14+,15-/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)[C@H]4C[C@@H](N(O4)CC5=CC=CC=C5)C6=CC=CO6)C
InChI: InChI=1S/C25H30N2O5S/c1-24(2)18-10-11-25(24)16-33(29,30)27(22(25)13-18)23(28)21-14-19(20-9-6-12-31-20)26(32-21)15-17-7-4-3-5-8-17/h3-9,12,18-19,21-22H,10-11,13-16H2,1-2H3/t18-,19-,21-,22-,25-/m1/s1