EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O
InChI: InChI=1S/C45H88O18S2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-45(29-27-25-23-21-19-16-14-12-10-8-6-4-2,33-58-43-39(50)41(62-64(52,53)54)37(48)35(31-46)60-43)34-59-44-40(51)42(63-65(55,56)57)38(49)36(32-47)61-44/h35-44,46-51H,3-34H2,1-2H3,(H,52,53,54)(H,55,56,57)/t35-,36-,37+,38+,39-,40-,41+,42+,43-,44-/m1/s1
SMILES: C[C@@H]1C[C@H](C2=C([C@]1(C)CCC3OCCO3)COC2/C=C(\C)/CCCO[Si](C)(C)C(C)(C)C)OCOC
InChI: InChI=1S/C29H52O6Si/c1-21(11-10-14-35-36(8,9)28(3,4)5)17-24-27-23(19-33-24)29(6,13-12-26-31-15-16-32-26)22(2)18-25(27)34-20-30-7/h17,22,24-26H,10-16,18-20H2,1-9H3/b21-17+/t22-,24?,25-,29-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@H]([C@H]4CC=C[C@H]4C5=C3C2=CC6=CC=CC=C65)C7=CC=CC=C7F
InChI: InChI=1S/C28H24FN/c29-25-14-4-3-10-23(25)27-22-13-6-12-21(22)26-20-9-2-1-7-17(20)15-24-19-11-5-8-18(19)16-30(27)28(24)26/h1-7,9-12,14-15,18-19,21-22,27H,8,13,16H2/t18-,19+,21-,22+,27-/m1/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3NC(=O)NN3)C4=CC=C(C=C4)F
InChI: InChI=1S/C23H23F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,18-20,32H,6-7,11H2,1H3,(H2,31,33,35)/t12-,18?,19+,20-/m1/s1
SMILES: C1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C4=NC(=CS4)C5=CC(=C(C=C5)O)O)C6=CC=CC=C6
InChI: InChI=1S/C29H25N3O2S/c33-25-15-14-21(17-26(25)34)24-18-35-29(30-24)32-28(20-10-5-2-6-11-20)23-13-7-12-22(27(23)31-32)16-19-8-3-1-4-9-19/h1-6,8-11,14-18,23,28,33-34H,7,12-13H2/b22-16+/t23-,28-/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C(=O)N(C3=O)CCCCCC(=O)O)[C@@H]5[C@H]1C(=O)N(C5=O)CCCCCC(=O)O
InChI: InChI=1S/C33H37F3N2O10/c34-33(35,36)48-17-9-12-23(39)21(15-17)26-18-10-11-19-27(31(46)37(29(19)44)13-5-1-3-7-24(40)41)20(18)16-22-28(26)32(47)38(30(22)45)14-6-2-4-8-25(42)43/h9-10,12,15,19-20,22,26-28,39H,1-8,11,13-14,16H2,(H,40,41)(H,42,43)/t19-,20+,22+,26+,27-,28+/m0/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)C=CC9=CC=C(C=C9)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C56H63N3O12S/c1-3-29-68-56-51(58(35-38-15-24-49-50(31-38)67-36-66-49)52(62)26-16-37-13-17-40(18-14-37)59(63)64)34-47(57-71-53-12-6-9-30-65-53)45-32-39(10-4-7-27-60)44(11-5-8-28-61)54(55(45)56)46-33-42(21-25-48(46)70-56)69-41-19-22-43(72-2)23-20-41/h3,13-26,31-33,39,44,51,53-55,60-61H,1,4-12,27-30,34-36H2,2H3/t39-,44+,51-,53?,54+,55+,56+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(OCCC#N)O[C@H](C3=CC(=CC(=C3)OC)OC)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H32N3O11P/c1-18-16-32(29(36)31-28(18)35)25-15-23(24(17-33)41-25)42-44(37,40-11-7-10-30)43-27(26(34)19-8-5-4-6-9-19)20-12-21(38-2)14-22(13-20)39-3/h4-6,8-9,12-14,16,23-25,27,33H,7,11,15,17H2,1-3H3,(H,31,35,36)/t23-,24+,25+,27+,44?/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI: InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-23-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38?,39-,42-,43+,44-,45-/m1/s1
SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI: InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10-,11+,12+,13+,14+,15-/m0/s1
SMILES: C1=CC(=CC=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-14-5-1-13(2-6-14)11-30-18(26)8-4-12-3-7-15(24)16(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-4+/t17-,19-,20+,21-,22-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCC)C(=O)OCC)OCC=C
InChI: InChI=1S/C53H79N3O9/c1-5-9-10-11-12-13-14-15-16-22-31-54-51(59)64-42-29-30-47-45(37-42)49-43(28-21-24-34-58)41(27-20-23-33-57)36-44-46(55-63-39-40-25-18-17-19-26-40)38-48(56(32-6-2)52(60)61-8-4)53(65-47,50(44)49)62-35-7-3/h7,17-19,25-26,29-30,36-37,41,43,48-50,57-58H,3,5-6,8-16,20-24,27-28,31-35,38-39H2,1-2,4H3,(H,54,59)/t41-,43+,48-,49+,50+,53+/m0/s1
SMILES: CC(=O)[C@H]1[C@@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)C)C2=CC=C(C=C2)O
InChI: InChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3/t14-,15+,16+,17+/m1/s1
SMILES: CC([C@@]12CC[C@@H]3[C@H]([C@@]1(C(=O)C=C2)C)OC(=O)C3=C)OC=O
InChI: InChI=1S/C16H18O5/c1-9-11-4-6-16(10(2)20-8-17)7-5-12(18)15(16,3)13(11)21-14(9)19/h5,7-8,10-11,13H,1,4,6H2,2-3H3/t10?,11-,13+,15-,16-/m0/s1
SMILES: COCC1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C18H19F3N4O4/c1-27-7-12-6-25(24-23-12)14-9-29-15-13(8-28-16(14)15)22-17(26)10-2-4-11(5-3-10)18(19,20)21/h2-6,13-16H,7-9H2,1H3,(H,22,26)/t13-,14-,15+,16+/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O
InChI: InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/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(=C6)C(=O)OC7=CC=CC=C7Cl
InChI: InChI=1S/C31H20ClNO4/c32-23-14-5-6-15-24(23)37-31(36)17-8-7-9-18(16-17)33-29(34)27-25-19-10-1-2-11-20(19)26(28(27)30(33)35)22-13-4-3-12-21(22)25/h1-16,25-28H/t25?,26?,27-,28-/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C25H40O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21,23,26,29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19-,21+,23+,24-,25-/m1/s1
SMILES: C1C[C@H](OC1)COC(=O)[C@H]2CC=CC[C@@H]2C(=O)NC3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H22ClNO4/c20-13-7-9-14(10-8-13)21-18(22)16-5-1-2-6-17(16)19(23)25-12-15-4-3-11-24-15/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,22)/t15-,16-,17-/m0/s1
SMILES: C[C@@H]1CC(=O)[C@H]2C[C@H]3[C@@H](C[C@]24[C@]1(CC(=O)O4)C)OC(O3)(C)C
InChI: InChI=1S/C17H24O5/c1-9-5-11(18)10-6-12-13(21-15(2,3)20-12)7-17(10)16(9,4)8-14(19)22-17/h9-10,12-13H,5-8H2,1-4H3/t9-,10-,12+,13-,16+,17-/m1/s1
SMILES: CC1=C(C2=C(N1)C3=CC=CC=C3C=C2)[C@@H]4[C@H](C4(C)C)CCN
InChI: InChI=1S/C20H24N2/c1-12-17(18-16(10-11-21)20(18,2)3)15-9-8-13-6-4-5-7-14(13)19(15)22-12/h4-9,16,18,22H,10-11,21H2,1-3H3/t16-,18+/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3F)Br)C4=CC=C(C=C4)OCC#N
InChI: InChI=1S/C20H16BrFN2O/c21-13-10-17-15-2-1-3-16(15)19(24-20(17)18(22)11-13)12-4-6-14(7-5-12)25-9-8-23/h1-2,4-7,10-11,15-16,19,24H,3,9H2/t15-,16-,19-/m1/s1
SMILES: CCCCCCCCCCCCC[C@H]([C@H](C)[C@@H]1[C@H](O1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OCC2=CC=CC=C2)C(=O)OCC=C)O
InChI: InChI=1S/C38H62N2O7/c1-7-9-10-11-12-13-14-15-16-17-21-24-31(41)28(5)34-35(47-34)37(43)39-32(27(3)4)36(42)40-33(38(44)45-25-8-2)29(6)46-26-30-22-19-18-20-23-30/h8,18-20,22-23,27-29,31-35,41H,2,7,9-17,21,24-26H2,1,3-6H3,(H,39,43)(H,40,42)/t28-,29+,31+,32-,33-,34+,35-/m0/s1
SMILES: C1COCCN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)O)C=C3
InChI: InChI=1S/C13H17NO4/c15-12(14-3-5-18-6-4-14)10-8-1-2-9(7-8)11(10)13(16)17/h1-2,8-11H,3-7H2,(H,16,17)/t8-,9+,10+,11+/m0/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@H]2O[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)CO)C)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O
InChI: InChI=1S/C36H43N5O7/c1-3-46-32(43)20-37-35(44)38-27-14-12-26(13-15-27)34-47-31(23(2)33(48-34)25-10-8-24(22-42)9-11-25)21-40-18-16-28(17-19-40)41-30-7-5-4-6-29(30)39-36(41)45/h4-15,23,28,31,33-34,42H,3,16-22H2,1-2H3,(H,39,45)(H2,37,38,44)/t23-,31+,33+,34+/m1/s1
SMILES: CCCCN1C(=O)[C@@H](C(=O)NC1=O)C=N[C@@H]2CCCC[C@@H]2[NH3+]
InChI: InChI=1S/C15H24N4O3/c1-2-3-8-19-14(21)10(13(20)18-15(19)22)9-17-12-7-5-4-6-11(12)16/h9-12H,2-8,16H2,1H3,(H,18,20,22)/p+1/t10-,11+,12-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCN2C(=O)[C@H]3[C@H]([NH2+][C@@]4([C@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CC(=O)N)OC
InChI: InChI=1S/C25H25ClN4O6/c1-35-17-6-3-12(9-18(17)36-2)7-8-30-22(32)20-16(11-19(27)31)29-25(21(20)23(30)33)14-10-13(26)4-5-15(14)28-24(25)34/h3-6,9-10,16,20-21,29H,7-8,11H2,1-2H3,(H2,27,31)(H,28,34)/p+1/t16-,20+,21-,25-/m1/s1
SMILES: C1CN(CCN1)C(=O)N2[C@H]([C@H](N=C2C3=CC(=CC=C3)Br)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C26H23BrCl2N4O/c27-20-3-1-2-19(16-20)25-31-23(17-4-8-21(28)9-5-17)24(18-6-10-22(29)11-7-18)33(25)26(34)32-14-12-30-13-15-32/h1-11,16,23-24,30H,12-15H2/t23-,24+/m1/s1
SMILES: C1C[C@@H]2[C@@]3(C1)N(C4=C(S2)N=C(C=C4)Cl)C(=O)C(=O)O3
InChI: InChI=1S/C12H9ClN2O3S/c13-8-4-3-6-9(14-8)19-7-2-1-5-12(7)15(6)10(16)11(17)18-12/h3-4,7H,1-2,5H2/t7-,12+/m1/s1
SMILES: CCCCOP(=O)(N[C@@H](C(C)C)C(=O)OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI: InChI=1S/C20H33N6O8P/c1-6-7-8-32-35(30,24-17(12(2)3)19(28)31-5)33-11-15-14(23-25-21)9-16(34-15)26-10-13(4)18(27)22-20(26)29/h10,12,14-17H,6-9,11H2,1-5H3,(H,24,30)(H,22,27,29)/t14-,15+,16+,17-,35?/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OCCN(C3CCCCC3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C25H38N2O2/c1-24(2)19-14-15-25(24,3)22(18-19)29-17-16-27(21-12-8-5-9-13-21)23(28)26-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28)/t19-,22+,25+/m1/s1
SMILES: C[C@]12CCC(CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)N4)C)OC(=O)CCCC5=CC=C(C=C5)N(CCCl)CCCl
InChI: InChI=1S/C33H46Cl2N2O3/c1-32-16-14-26(22-24(32)8-11-27-28(32)15-17-33(2)29(27)12-13-30(38)36-33)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-10,26-29H,3-5,11-22H2,1-2H3,(H,36,38)/t26?,27-,28+,29+,32+,33+/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@H](C1=O)[C@]([NH2+][C@H]2C3=CC=C(C=C3)C)(C)C(=O)OCC
InChI: InChI=1S/C19H24N2O4/c1-5-21-16(22)13-14(17(21)23)19(4,18(24)25-6-2)20-15(13)12-9-7-11(3)8-10-12/h7-10,13-15,20H,5-6H2,1-4H3/p+1/t13-,14+,15-,19+/m0/s1
SMILES: COC1=CC=C(C=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C4CCC4
InChI: InChI=1S/C19H24N2O6/c1-24-13-7-5-12(6-8-13)20-19(23)27-15-10-26-16-14(9-25-17(15)16)21-18(22)11-3-2-4-11/h5-8,11,14-17H,2-4,9-10H2,1H3,(H,20,23)(H,21,22)/t14-,15+,16+,17+/m0/s1
SMILES: C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C19H21NO4.C6H8O7/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,14,17,21,23H,1,5-10H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t14-,17+,18+,19-;/m1./s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC4=C3C(=CC=C4)N
InChI: InChI=1S/C18H16N2O2/c19-14-9-3-5-11-6-4-10-15(16(11)14)20-17(21)12-7-1-2-8-13(12)18(20)22/h1-6,9-10,12-13H,7-8,19H2/t12-,13+
SMILES: CC[C@]1(C(=O)N(C(=O)N1)CC(=O)N2CCC[C@H]3[C@@H]2CCCC3)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H28FN3O3/c1-2-22(16-9-11-17(23)12-10-16)20(28)26(21(29)24-22)14-19(27)25-13-5-7-15-6-3-4-8-18(15)25/h9-12,15,18H,2-8,13-14H2,1H3,(H,24,29)/t15-,18-,22+/m0/s1
SMILES: C=C1CC[C@H]([C@@H](C1)[C@@H](C(=O)O)N)C(=O)O.C=C1CC[C@@H]([C@@H](C1)[C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/2C10H15NO4/c2*1-5-2-3-6(9(12)13)7(4-5)8(11)10(14)15/h2*6-8H,1-4,11H2,(H,12,13)(H,14,15)/t6-,7+,8-;6-,7-,8+/m01/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)C[NH+](C)CC(=O)NC2=C(C=CC=C2C)C
InChI: InChI=1S/C21H33N3O2/c1-14-8-7-11-18(17(14)4)22-19(25)12-24(5)13-20(26)23-21-15(2)9-6-10-16(21)3/h6,9-10,14,17-18H,7-8,11-13H2,1-5H3,(H,22,25)(H,23,26)/p+1/t14-,17-,18+/m0/s1
SMILES: C1[C@@H]2[C@H](CS1(=O)=O)N(C(=O)CN2CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H20N2O3S/c22-19-12-20(11-15-7-3-1-4-8-15)17-13-25(23,24)14-18(17)21(19)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+/m1/s1
SMILES: CC(=O)O[C@@H]1C(=C)[C@@H]2[C@H](C[C@@H]3[C@]1([C@@H]2O)[C@@H](C[C@H]4[C@]3(CCC[C@]4(C)C=O)C)O)O
InChI: InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(17)27)19(11)28-12(2)24/h10,13-19,25-27H,1,5-9H2,2-4H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+,22+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C4=NC=NC(=C4C(=N3)C5=CC=CC=C5)NCC(=O)OC)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C28H39N5O6Si/c1-27(2,3)40(7,8)36-15-18-22-23(39-28(4,5)38-22)26(37-18)33-25-20(21(32-33)17-12-10-9-11-13-17)24(30-16-31-25)29-14-19(34)35-6/h9-13,16,18,22-23,26H,14-15H2,1-8H3,(H,29,30,31)/t18-,22-,23-,26-/m1/s1
SMILES: C[C@H](C[18F])OC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H23ClFNO2/c1-11(10-20)23-18(22)17-15(12-3-5-13(19)6-4-12)9-14-7-8-16(17)21(14)2/h3-6,11,14-17H,7-10H2,1-2H3/t11-,14+,15-,16-,17+/m1/s1/i20-1
SMILES: CN1C=NC(=C1SC2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)[N+](=O)[O-]
InChI: InChI=1S/C14H16N8O6S/c1-20-3-17-10(22(26)27)13(20)29-11-6-9(18-14(15)19-11)21(4-16-6)12-8(25)7(24)5(2-23)28-12/h3-5,7-8,12,23-25H,2H2,1H3,(H2,15,18,19)/t5-,7-,8-,12-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)SC2=NN=NN2C3=CC=C(C=C3)C
InChI: InChI=1S/C18H25N5OS/c1-12-8-10-15(11-9-12)23-18(20-21-22-23)25-14(3)17(24)19-16-7-5-4-6-13(16)2/h8-11,13-14,16H,4-7H2,1-3H3,(H,19,24)/t13-,14-,16+/m0/s1
SMILES: CN1C[C@@H]([C@H](C1=O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI: InChI=1S/C23H21NO9/c1-24-12-19(32-20(29)8-4-13-2-6-15(25)17(27)10-13)22(23(24)31)33-21(30)9-5-14-3-7-16(26)18(28)11-14/h2-11,19,22,25-28H,12H2,1H3/b8-4+,9-5+/t19-,22+/m0/s1
SMILES: CCN1[C@@H]2CC(=O)CC[C@@]23CCC[C@]([C@H]3C(OC)OC)(C1=O)C(=O)O
InChI: InChI=1S/C18H27NO6/c1-4-19-12-10-11(20)6-9-17(12)7-5-8-18(15(19)21,16(22)23)13(17)14(24-2)25-3/h12-14H,4-10H2,1-3H3,(H,22,23)/t12-,13+,17+,18+/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=CC(=C4)CN5[C@H]6C(=O)O[C@@H]7C[C@]6([C@H](O5)[C@@H]8[C@H]7OC(O8)(C9=CC=CC=C9)C3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C53H64N2O10/c1-49(2,3)62-42(57)23-21-37(31-56)54-48(59)52-29-40-43-44(64-53(63-43,35-16-9-7-10-17-35)36-18-11-8-12-19-36)46(52)65-55(45(52)47(58)60-40)30-33-15-13-14-32(26-33)27-34-20-22-41-51(6,61-41)25-24-39-38(34)28-50(39,4)5/h7-19,26-27,37-41,43-46,56H,20-25,28-31H2,1-6H3,(H,54,59)/t37-,38+,39+,40+,41?,43-,44-,45-,46+,51+,52-/m0/s1
SMILES: C[C@H]1CO[C@@H]([C@H]1OC)[C@H]([C@H]2COC3(O2)CCCCC3)OCC4=CC=CC=C4
InChI: InChI=1S/C22H32O5/c1-16-13-24-21(19(16)23-2)20(25-14-17-9-5-3-6-10-17)18-15-26-22(27-18)11-7-4-8-12-22/h3,5-6,9-10,16,18-21H,4,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)C(=C[C@]34O)Br)Br
InChI: InChI=1S/C18H22Br2O3/c1-17-7-6-11-9(10(17)4-5-14(17)21)2-3-12-15(20)16(22)13(19)8-18(11,12)23/h8-11,14,21,23H,2-7H2,1H3/t9-,10-,11-,14-,17-,18-/m0/s1
SMILES: CCC(=O)O[C@@]1(C[C@H](C[NH+]([C@@H]1C)C)C(C)(C)C)C2=CC=CC=C2
InChI: InChI=1S/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/p+1/t15-,17-,20-/m1/s1
SMILES: CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C22H29NO5.C17H19NO3.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;2-5,10-11,13,16,19-20H,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t;10-,11+,13-,16-,17-;/m.0./s1
SMILES: C=C=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI: InChI=1S/C12H13N5O3/c1-2-6-9(19)7(3-18)20-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h4-5,7,9,12,18-19H,1,3H2,(H2,13,14,15)/t7-,9+,12-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC(=C(C=C3Cl)SCC(=O)O)Cl)C(=O)O)CSC4=CC=[N+](C=C4)CCO
InChI: InChI=1S/C25H23Cl2N3O7S4/c26-15-8-18(40-12-20(33)34)16(27)7-17(15)39-11-19(32)28-21-23(35)30-22(25(36)37)13(10-41-24(21)30)9-38-14-1-3-29(4-2-14)5-6-31/h1-4,7-8,21,24,31H,5-6,9-12H2,(H2-,28,32,33,34,36,37)/p+1/t21-,24-/m1/s1
SMILES: [H][C@]1(CC[C@]2(CCC3=C(CC[C@H](C3(C)C)[C@@](C2=C1C)([H])[2H])C)C)[2H]
InChI: InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h16H,6-13H2,1-5H3/t16-,20-/m0/s1/i7D,13D/t7-,13-,16+,20+/m1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C23H37N3O3/c1-17-7-5-6-8-20(17)24-23(27)18(2)26-13-11-25(12-14-26)16-19-9-10-21(28-3)22(15-19)29-4/h9-10,15,17-18,20H,5-8,11-14,16H2,1-4H3,(H,24,27)/p+2/t17-,18+,20-/m0/s1
SMILES: CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@@](N(C1=O)C(=O)NCC4CC4)(CC5=CC=CC=C5)C(=O)NCC6CC6)C(=O)N(C3=O)CC(=O)OC
InChI: InChI=1S/C33H40N4O7/c1-3-22-23-13-14-24-26(30(41)36(28(24)39)18-25(38)44-2)27(23)33(15-19-7-5-4-6-8-19,31(42)34-16-20-9-10-20)37(29(22)40)32(43)35-17-21-11-12-21/h4-8,20-21,24,26-27H,3,9-18H2,1-2H3,(H,34,42)(H,35,43)/t24-,26-,27+,33+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC(=CC=C3)F
InChI: InChI=1S/C17H20FN3O3/c1-11-5-2-3-8-17(11)15(23)21(16(24)20-17)10-14(22)19-13-7-4-6-12(18)9-13/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,19,22)(H,20,24)/t11-,17+/m1/s1
SMILES: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C19H20FNO3.C6H8O7/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,9,14,17,21H,7-8,10-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t14-,17-;/m0./s1
SMILES: CC(=O)[C@@H]1C[C@H]([C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)OC(=O)C
InChI: InChI=1S/C31H50O3/c1-19(32)21-18-26(34-20(2)33)31(8)22(21)12-16-30(7)25(31)11-10-24-28(5)15-9-14-27(3,4)23(28)13-17-29(24,30)6/h21-26H,9-18H2,1-8H3/t21-,22?,23?,24?,25?,26+,28-,29+,30+,31-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI: InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
SMILES: C[C@H]1CC2=C([C@@H](CC(=O)N2)C3=CC(=CC=C3)OC)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C19H21NO5/c1-10-7-14-17(18(22)16(10)19(23)25-3)13(9-15(21)20-14)11-5-4-6-12(8-11)24-2/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,20,21)/t10-,13-,16-/m0/s1
SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)OC)C)C)C)C)O
InChI: InChI=1S/C30H40O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)10-12-30(6)22-15-26(2,25(34)35-7)16-23(32)28(22,4)11-13-29(21,30)5/h8-9,14,22-23,32-33H,10-13,15-16H2,1-7H3/t22-,23-,26+,27+,28-,29-,30+/m1/s1
SMILES: C1[C@@H](C=C2[C@H](C1=O)[C@H](N3C(=NC=N3)N2)C4=CC(=CC(=C4)F)F)C5=CC=CC=C5
InChI: InChI=1S/C21H16F2N4O/c22-15-6-14(7-16(23)10-15)20-19-17(26-21-24-11-25-27(20)21)8-13(9-18(19)28)12-4-2-1-3-5-12/h1-8,10-11,13,19-20H,9H2,(H,24,25,26)/t13-,19-,20-/m1/s1
SMILES: C1[C@@H]2[C@H]3C[C@]4([C@@H]2[C@H]5[C@@H]1[C@@H]3[C@@H]4C5=O)Br
InChI: InChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2/t3-,4+,5-,6+,7-,8+,9-,11-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O
InChI: InChI=1S/C28H32O6/c29-24-16-28(31,20-32-17-21-10-4-1-5-11-21)27(34-19-23-14-8-3-9-15-23)26(25(24)30)33-18-22-12-6-2-7-13-22/h1-15,24-27,29-31H,16-20H2/t24-,25-,26+,27-,28-/m0/s1
SMILES: C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O
InChI: InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@@H]1[C@H]3C=CCCC4([C@H]3CC2=O)OCCO4)[Se]C5=CC=CC=C5
InChI: InChI=1S/C25H32O3Se/c1-17(2)19-11-13-24(29-18-8-4-3-5-9-18)22(26)16-21-20(23(19)24)10-6-7-12-25(21)27-14-15-28-25/h3-6,8-10,17,19-21,23H,7,11-16H2,1-2H3/t19-,20+,21+,23+,24+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C)[N+](=O)[O-]
InChI: InChI=1S/C26H20N2O4/c1-14-11-12-15(13-20(14)28(31)32)27-24(29)22-21-16-7-3-5-9-18(16)26(2,23(22)25(27)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21?,22-,23-,26?/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)OP(=O)(O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C42H37O12P.C6H15N/c1-48-42-38(53-41(45)29-19-9-4-10-20-29)37(52-40(44)28-17-7-3-8-18-28)36(35(51-42)26-49-39(43)27-15-5-2-6-16-27)54-55(46,47)50-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34;1-4-7(5-2)6-3/h2-24,34-38,42H,25-26H2,1H3,(H,46,47);4-6H2,1-3H3/p+1/t35-,36+,37+,38-,42-;/m1./s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=C(C=C(C=C6)OC)O)C(=O)N(C5=O)C7=CC(=C(C(=C7)[N+](=O)[O-])N(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C37H34N8O14/c1-38(2)32-24(42(51)52)10-16(11-25(32)43(53)54)40-34(47)21-9-8-19-22(30(21)36(40)49)15-23-31(29(19)20-7-6-18(59-5)14-28(20)46)37(50)41(35(23)48)17-12-26(44(55)56)33(39(3)4)27(13-17)45(57)58/h6-8,10-14,21-23,29-31,46H,9,15H2,1-5H3/t21-,22+,23+,29+,30-,31+/m0/s1
SMILES: CN1C(=O)C2=C3C4=C(NC3=C5C(=C2C1=O)C6=CC=CC=C6N5[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)N=CC=C4
InChI: InChI=1S/C54H46N4O7/c1-57-52(59)44-42-39-26-16-28-55-51(39)56-46(42)47-43(45(44)53(57)60)38-25-14-15-27-40(38)58(47)54-50(64-32-37-23-12-5-13-24-37)49(63-31-36-21-10-4-11-22-36)48(62-30-35-19-8-3-9-20-35)41(65-54)33-61-29-34-17-6-2-7-18-34/h2-28,41,48-50,54H,29-33H2,1H3,(H,55,56)/t41-,48-,49+,50-,54-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21-/m0/s1
SMILES: CCC1=C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C[C@@H]([C@@H]8N6C)C(=O)OC)(C=CC9)CC)OC)C(=O)OC
InChI: InChI=1S/C44H54N4O5/c1-7-27-20-28-23-44(41(50)53-6,37-30(14-18-47(25-27)26-28)29-12-9-10-13-34(29)45-37)33-21-32-35(22-36(33)51-4)46(3)38-31(39(49)52-5)24-42(8-2)15-11-17-48-19-16-43(32,38)40(42)48/h9-13,15,20-22,28,31,38,40,45H,7-8,14,16-19,23-26H2,1-6H3/t28-,31-,38-,40-,42-,43-,44-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@@H]([C@](CC1=O)(C)O)C(=O)OCC)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C21H28O8/c1-6-28-19(23)17-13(22)11-21(3,25)18(20(24)29-7-2)16(17)12-8-9-14(26-4)15(10-12)27-5/h8-10,16-18,25H,6-7,11H2,1-5H3/t16-,17+,18-,21-/m1/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CN5CC[C@@H](C5)O
InChI: InChI=1S/C35H43N3O7/c1-3-43-32(41)19-37-35(42)36-18-28-6-4-5-7-30(28)25-12-14-27(15-13-25)34-44-31(21-38-17-16-29(40)20-38)23(2)33(45-34)26-10-8-24(22-39)9-11-26/h4-15,23,29,31,33-34,39-40H,3,16-22H2,1-2H3,(H2,36,37,42)/t23-,29-,31+,33+,34+/m0/s1
SMILES: COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC(=C(C=C5)C(=O)O)O)C6=CC(=C(C=C6)O)F
InChI: InChI=1S/C30H22FNO8/c1-12-8-22(34)19-11-18-15(24(26(19)27(12)36)13-2-7-21(33)20(31)9-13)5-6-17-25(18)29(38)32(28(17)37)14-3-4-16(30(39)40)23(35)10-14/h2-5,7-10,17-18,24-25,33,35H,6,11H2,1H3,(H,39,40)/t17-,18+,24-,25-/m0/s1
SMILES: C1C[C@H](OC1)CN2[C@@H]([C@@H](C2=O)OC3=CC=C(C=C3)Cl)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C21H20ClNO5/c22-14-4-6-15(7-5-14)28-20-19(13-3-8-17-18(10-13)27-12-26-17)23(21(20)24)11-16-2-1-9-25-16/h3-8,10,16,19-20H,1-2,9,11-12H2/t16-,19+,20-/m0/s1
SMILES: CSCC(=O)N[C@H]1CCN2[C@@H]1C(=O)NC3=C(C2=O)C=C(C=C3)C4=CSC=C4
InChI: InChI=1S/C19H19N3O3S2/c1-26-10-16(23)20-15-4-6-22-17(15)18(24)21-14-3-2-11(8-13(14)19(22)25)12-5-7-27-9-12/h2-3,5,7-9,15,17H,4,6,10H2,1H3,(H,20,23)(H,21,24)/t15-,17-/m0/s1
SMILES: CC1([C@H]([C@@H]1C(=O)N[C@@H](C(=O)C2=CC=CC=C2)O)C=C(Cl)Cl)C
InChI: InChI=1S/C16H17Cl2NO3/c1-16(2)10(8-11(17)18)12(16)14(21)19-15(22)13(20)9-6-4-3-5-7-9/h3-8,10,12,15,22H,1-2H3,(H,19,21)/t10-,12+,15+/m0/s1
SMILES: CC1=C[C@@]2(C3=C(C[C@]24[C@H]1C4)N(C(=O)N(C3=O)C)C)C
InChI: InChI=1S/C15H18N2O2/c1-8-5-14(2)11-10(7-15(14)6-9(8)15)16(3)13(19)17(4)12(11)18/h5,9H,6-7H2,1-4H3/t9-,14+,15+/m0/s1
SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=CC=C(C=C3)C)(C)C(=O)OC
InChI: InChI=1S/C18H22N2O4/c1-5-20-15(21)12-13(16(20)22)18(3,17(23)24-4)19-14(12)11-8-6-10(2)7-9-11/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14+,18+/m0/s1