EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C22H21NO3/c1-13-2-8-17(9-3-13)26-18-10-6-16(7-11-18)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-3,6-11,14-15,19-20H,4-5,12H2,1H3/t14-,15+,19-,20-/m0/s1
SMILES: CCCNC(=O)CN1CC[C@@]2(CCCC[C@H]2[C@@H]1C3=CC=C(C=C3)OC)O
InChI: InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/t18-,20-,21+/m0/s1
SMILES: C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)F)/C(=N\O)/N)CC4=CC(=C(C=C4)F)/C(=N\O)/N)CC5=CC=CC=C5)O
InChI: InChI=1S/C35H36F2N6O4/c36-28-14-11-24(17-26(28)33(38)40-46)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29(37)27(18-25)34(39)41-47/h1-12,14-15,17-18,30-32,44,46-47H,13,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)N6CCCCC6
InChI: InChI=1S/C22H30N2O2/c1-23-12-9-22-15-6-7-16(24-10-3-2-4-11-24)21(22)26-20-18(25)8-5-14(19(20)22)13-17(15)23/h5,8,15-17,21,25H,2-4,6-7,9-13H2,1H3/t15-,16-,17+,21-,22-/m0/s1
SMILES: C[C@@]12CC[C@@H](C1)C[C@@H]2N=C(NC#N)NC3=CN=C(C=C3)N
InChI: InChI=1S/C15H20N6/c1-15-5-4-10(7-15)6-12(15)21-14(19-9-16)20-11-2-3-13(17)18-8-11/h2-3,8,10,12H,4-7H2,1H3,(H2,17,18)(H2,19,20,21)/t10-,12+,15-/m1/s1
SMILES: CC1(CCC[C@@]23[C@H]1CC(C4=CC(=C(C(=C42)O)O)C(CO)CO)OC3=O)C
InChI: InChI=1S/C20H26O6/c1-19(2)4-3-5-20-14(19)7-13(26-18(20)25)12-6-11(10(8-21)9-22)16(23)17(24)15(12)20/h6,10,13-14,21-24H,3-5,7-9H2,1-2H3/t13?,14-,20+/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)C3(C4=CC=CC=C4C2C5=CC=CC=C53)C(=O)NC6=CC=C(C=C6)Cl
InChI: InChI=1S/C27H21ClN2O3/c1-2-30-24(31)22-21-17-7-3-5-9-19(17)27(23(22)25(30)32,20-10-6-4-8-18(20)21)26(33)29-16-13-11-15(28)12-14-16/h3-14,21-23H,2H2,1H3,(H,29,33)/t21?,22-,23+,27?/m0/s1
SMILES: CC1=NN(C(=C1)CN(CC2=CC=CC=N2)C(=O)[C@H]3C[C@H]3C4=CC=CC=C4)C
InChI: InChI=1S/C22H24N4O/c1-16-12-19(25(2)24-16)15-26(14-18-10-6-7-11-23-18)22(27)21-13-20(21)17-8-4-3-5-9-17/h3-12,20-21H,13-15H2,1-2H3/t20-,21-/m0/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@@H]2[C@@H](N(C2=O)S(=O)(=O)O)CCl
InChI: InChI=1S/C10H12ClN5O6S2/c1-22-15-6(4-3-23-10(12)13-4)8(17)14-7-5(2-11)16(9(7)18)24(19,20)21/h3,5,7H,2H2,1H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-6-/t5-,7+/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)COCC7=CC=CC=C7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OCC9=CC=CC=C9)O
InChI: InChI=1S/C50H51N5O10/c1-59-37-22-18-35(19-23-37)50(34-16-10-5-11-17-34,36-20-24-38(60-2)25-21-36)54-46-41-47(52-30-51-46)55(31-53-41)48-43(58)44(40(64-48)29-61-26-32-12-6-3-7-13-32)65-49-45(42(57)39(56)28-63-49)62-27-33-14-8-4-9-15-33/h3-25,30-31,39-40,42-45,48-49,56-58H,26-29H2,1-2H3,(H,51,52,54)/t39-,40-,42+,43-,44-,45-,48-,49+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=C(C=C(C(=C3)C)Cl)OC
InChI: InChI=1S/C20H19ClN2O3/c1-11-6-15(11)18-5-4-14(26-18)8-13(10-22)20(24)23-17-7-12(2)16(21)9-19(17)25-3/h4-5,7-9,11,15H,6H2,1-3H3,(H,23,24)/b13-8+/t11-,15-/m0/s1
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
InChI: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17?,18?,20+,21-,22-,23-/m0/s1
SMILES: C1[C@@H]([C@H](OC2=C1C3=C([C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C(=C5)O)O)O)O
InChI: InChI=1S/C24H20O10/c25-13-2-1-9(3-14(13)26)11-7-20(31)34-24-12-6-18(30)23(33-19(12)8-15(27)21(11)24)10-4-16(28)22(32)17(29)5-10/h1-5,8,11,18,23,25-30,32H,6-7H2/t11-,18+,23-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C33H21Cl2F4N3O8/c34-31-14-23-20(9-10-21-25(23)28(45)40(27(21)44)17-2-1-3-18(12-17)42(48)49)26(22-13-19(8-11-24(22)43)50-33(37,38)39)32(31,35)30(47)41(29(31)46)16-6-4-15(36)5-7-16/h1-9,11-13,21,23,25-26,43H,10,14H2/t21-,23+,25-,26+,31+,32-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[Hg+])CO)O.C(C(C(=O)O)N)S
InChI: InChI=1S/C9H11N2O5.C3H7NO2S.Hg/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15;4-2(1-7)3(5)6;/h2,5-6,8,12-13H,3-4H2,(H,10,14,15);2,7H,1,4H2,(H,5,6);/q;;+1/t5-,6+,8+;;/m0../s1
SMILES: C[C@@]12[C@H]3C[C@@H]([C@@H]1C(=O)N(C2=O)C4=CC=CC=C4O)C=C3
InChI: InChI=1S/C16H15NO3/c1-16-10-7-6-9(8-10)13(16)14(19)17(15(16)20)11-4-2-3-5-12(11)18/h2-7,9-10,13,18H,8H2,1H3/t9-,10+,13+,16+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OC(=O)C4=CC=CS4
InChI: InChI=1S/C19H17NO4S/c21-17-12-6-1-2-7-13(12)18(22)20(17)14-8-3-4-9-15(14)24-19(23)16-10-5-11-25-16/h3-5,8-13H,1-2,6-7H2/t12-,13-/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)O)O
InChI: InChI=1S/C20H22O7/c1-23-13-7-9-14(10-8-13)25-20-17(22)16(21)18-15(26-20)11-24-19(27-18)12-5-3-2-4-6-12/h2-10,15-22H,11H2,1H3/t15-,16-,17-,18-,19-,20-/m1/s1
SMILES: CCCOC1=C(C=C(C=C1)C(=O)NNC(=S)N[C@H]2CCC[C@H]([C@@H]2C)C)OCC
InChI: InChI=1S/C21H33N3O3S/c1-5-12-27-18-11-10-16(13-19(18)26-6-2)20(25)23-24-21(28)22-17-9-7-8-14(3)15(17)4/h10-11,13-15,17H,5-9,12H2,1-4H3,(H,23,25)(H2,22,24,28)/t14-,15+,17+/m1/s1
SMILES: C1[C@@H]2C=C[C@@H]([C@H](O1)O2)[C@H](C3=CC=CC=C3)O
InChI: InChI=1S/C13H14O3/c14-12(9-4-2-1-3-5-9)11-7-6-10-8-15-13(11)16-10/h1-7,10-14H,8H2/t10-,11+,12-,13+/m0/s1
SMILES: CCCCN1[C@H]2CC[C@@H](C1=O)[C@H]3[C@@H]([C@@]([C@@H]2C(=O)N3)(CCC)O)O
InChI: InChI=1S/C17H28N2O4/c1-3-5-9-19-11-7-6-10(16(19)22)13-14(20)17(23,8-4-2)12(11)15(21)18-13/h10-14,20,23H,3-9H2,1-2H3,(H,18,21)/t10-,11+,12+,13+,14+,17+/m1/s1
SMILES: CC1=C(C=CC(=N1)OCCC2=CC=C(C=C2)[N+](=O)[O-])[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C19H22N2O6/c1-12-15(17-10-16(23)18(11-22)27-17)6-7-19(20-12)26-9-8-13-2-4-14(5-3-13)21(24)25/h2-7,16-18,22-23H,8-11H2,1H3/t16-,17+,18+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=NN3C(=CC(=NC3=N2)C)C
InChI: InChI=1S/C17H23N5O3/c1-10-6-4-5-7-13(10)19-14(23)9-25-16(24)15-20-17-18-11(2)8-12(3)22(17)21-15/h8,10,13H,4-7,9H2,1-3H3,(H,19,23)/t10-,13+/m1/s1
SMILES: CC(C)[C@@H]1[C@@H]([C@H](NC1=O)CO)C2=CC=C(C3=CC=CC=C23)NC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NC4=CC=C(C5=CC=CC=C54)[C@@H]6[C@H](NC(=O)[C@@H]6C(C)C)CO
InChI: InChI=1S/C52H70N4O12/c1-33(2)47-49(43(31-57)55-51(47)61)39-13-15-41(37-11-7-5-9-35(37)39)53-45(59)17-19-63-21-23-65-25-27-67-29-30-68-28-26-66-24-22-64-20-18-46(60)54-42-16-14-40(36-10-6-8-12-38(36)42)50-44(32-58)56-52(62)48(50)34(3)4/h5-16,33-34,43-44,47-50,57-58H,17-32H2,1-4H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t43-,44-,47-,48-,49-,50-/m1/s1
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)/C(=C/[N+]#N)/O)OC=O
InChI: InChI=1S/C23H32N2O4/c1-14(29-13-26)18-5-6-20-17-4-3-15-11-16(27)7-9-22(15,2)19(17)8-10-23(18,20)21(28)12-25-24/h3,12-14,16-20,27H,4-11H2,1-2H3/p+1/b21-12-/t14-,16+,17-,18-,19+,20+,22+,23+/m1/s1
SMILES: COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O
InChI: InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1
SMILES: C=CCN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI: InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12?,13-,15+,18+,19+/m1/s1
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@@H]5C[C@@H]([C@H]([C@H](O5)C)O)N6CCOCC6)O
InChI: InChI=1S/C30H35NO9/c1-3-30(37)13-16-11-18-25(29(36)24-17(27(18)34)5-4-6-20(24)32)28(35)23(16)21(14-30)40-22-12-19(26(33)15(2)39-22)31-7-9-38-10-8-31/h4-6,11,15,19,21-22,26,32-33,35,37H,3,7-10,12-14H2,1-2H3/t15-,19+,21+,22-,26+,30+/m1/s1
SMILES: C[C@H](C1C[C@]([C@@]([C@H](O1)O)(C)O)(C)O)C2=CC3=C(C=C2)C4C[C@H]5[C@@]6(O5)CC=CC(=O)[C@@]6(C4CC3)C
InChI: InChI=1S/C28H36O6/c1-15(21-14-25(2,31)27(4,32)24(30)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(34-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19?,20?,21?,23-,24-,25-,26-,27-,28-/m0/s1
SMILES: C1CC2=C(C=CS2)[C@]3(C1)C(=O)N(C(=O)N3)[C@@H]4CS(=O)(=O)C[C@@H]4O
InChI: InChI=1S/C14H16N2O5S2/c17-10-7-23(20,21)6-9(10)16-12(18)14(15-13(16)19)4-1-2-11-8(14)3-5-22-11/h3,5,9-10,17H,1-2,4,6-7H2,(H,15,19)/t9-,10+,14-/m1/s1
SMILES: C1CC1C2(O[C@H]3[C@H]4C[C@]5([C@@H]([C@H]3O2)ON([C@H]5C(=O)O4)CC6=CC=C(C=C6)C=CC(=O)OCC(F)(F)F)C(=O)NCCO)C7CC7
InChI: InChI=1S/C30H33F3N2O9/c31-29(32,33)15-40-21(37)10-5-16-1-3-17(4-2-16)14-35-24-26(38)41-20-13-28(24,27(39)34-11-12-36)25(44-35)23-22(20)42-30(43-23,18-6-7-18)19-8-9-19/h1-5,10,18-20,22-25,36H,6-9,11-15H2,(H,34,39)/t20-,22+,23+,24+,25-,28+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)OC(=O)C5=CC=CC=C5[N+](=O)[O-])O
InChI: InChI=1S/C33H31NO9/c1-40-32-29(36)30(43-31(37)25-19-11-12-20-26(25)34(38)39)28(35)27(42-32)21-41-33(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20,27-30,32,35-36H,21H2,1H3/t27-,28-,29-,30+,32+/m1/s1
SMILES: CC1=CC(=NC2=NN=C(N12)SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)C
InChI: InChI=1S/C18H25N5OS/c1-12-9-13(2)23-17(19-12)20-21-18(23)25-11-16(24)22-8-7-14-5-3-4-6-15(14)10-22/h9,14-15H,3-8,10-11H2,1-2H3/t14-,15-/m0/s1
SMILES: C[C@H]1[C@@H](OC(O1)(C)C)[C@H](CC(=O)OC(C)(C)C)N(C(C2=CC=CC=C2)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C32H49NO5Si/c1-23-29(37-32(8,9)35-23)26(22-27(34)36-30(2,3)4)33(38-39(10,11)31(5,6)7)28(24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,23,26,28-29H,22H2,1-11H3/t23-,26-,29+/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)CNC(=O)C4=CC=CC=C4)CN(C)[C@H](C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C40H42N2O4/c1-27-37(25-42(3)28(2)35-22-21-31-9-7-8-12-36(31)23-35)45-40(46-38(27)32-17-15-30(26-43)16-18-32)34-19-13-29(14-20-34)24-41-39(44)33-10-5-4-6-11-33/h4-23,27-28,37-38,40,43H,24-26H2,1-3H3,(H,41,44)/t27-,28-,37+,38+,40+/m1/s1
SMILES: CC(=C1SCCCS1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[Si](C)(C)C(C)(C)C)C)C
InChI: InChI=1S/C31H52OS2Si/c1-21(28-33-18-9-19-34-28)25-12-13-26-24-11-10-22-20-23(32-35(7,8)29(2,3)4)14-16-30(22,5)27(24)15-17-31(25,26)6/h10,23-27H,9,11-20H2,1-8H3/t23-,24-,25+,26-,27-,30-,31+/m0/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H](N3)CCC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2
InChI: InChI=1S/C25H26N4O5/c1-13-6-5-8-15-21(13)27-24(33)25(15)20-19(16(28-25)10-11-18(26)30)22(31)29(23(20)32)12-14-7-3-4-9-17(14)34-2/h3-9,16,19-20,28H,10-12H2,1-2H3,(H2,26,30)(H,27,33)/t16-,19-,20+,25+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](N(C(=O)C1=O)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-7-6-10-14(11-12)21(25)26)20(18(23)17(15)22)13-8-4-3-5-9-13/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1
SMILES: CCCC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)N[C@H]3C[C@@H](O[C@H]([C@H]3O)C)O[C@H]4C[C@@](CC5=C4C(=C6C(=C5O)C(=O)C7=C(C6=O)C(=CC=C7)OC)O)(C(=O)CO)O)C)C
InChI: InChI=1S/C43H47N5O14/c1-6-8-30(51)44-20-11-25(47(3)16-20)41(57)45-21-12-26(48(4)17-21)42(58)46-24-13-31(61-19(2)36(24)52)62-28-15-43(59,29(50)18-49)14-23-33(28)40(56)35-34(38(23)54)37(53)22-9-7-10-27(60-5)32(22)39(35)55/h7,9-12,16-17,19,24,28,31,36,49,52,54,56,59H,6,8,13-15,18H2,1-5H3,(H,44,51)(H,45,57)(H,46,58)/t19-,24-,28-,31-,36+,43-/m0/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=C(C=C5OC)O)OC)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C31H26N2O9/c1-14-9-22(35)26-21(29(14)36)13-20-18(27(26)28-23(41-2)11-17(34)12-24(28)42-3)7-8-19-25(20)31(38)32(30(19)37)15-5-4-6-16(10-15)33(39)40/h4-7,9-12,19-20,25,27,34H,8,13H2,1-3H3/t19-,20+,25-,27-/m0/s1
SMILES: COC1=CC=CC(=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=C(C=CC=C4Cl)Cl)ON2C5=CC=CC=C5
InChI: InChI=1S/C24H18Cl2N2O4/c1-31-16-10-5-7-14(13-16)20-19-22(32-28(20)15-8-3-2-4-9-15)24(30)27(23(19)29)21-17(25)11-6-12-18(21)26/h2-13,19-20,22H,1H3/t19-,20-,22-/m0/s1
SMILES: C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@]35CCC(C4(C)C)(OC5)O)C)[C@@]6(CC[C@H](O6)C(C)(C)O)C
InChI: InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22+,23+,26-,27-,28+,29-,30?/m1/s1
SMILES: C[C@H](C1=CC=C(C=C1)N2C=NC=N2)N(C)C(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H27N5O3/c1-15(16-7-9-17(10-8-16)27-14-23-13-24-27)25(2)20(28)11-12-26-21(29)18-5-3-4-6-19(18)22(26)30/h7-10,13-15,18-19H,3-6,11-12H2,1-2H3/t15-,18+,19+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCCCN)/C3=C(SC(=N3)N)Cl)C(=O)[O-])C[N+]4=CC=CC=C4
InChI: InChI=1S/C21H22ClN7O5S2/c22-16-12(26-21(24)36-16)13(27-34-8-4-5-23)17(30)25-14-18(31)29-15(20(32)33)11(10-35-19(14)29)9-28-6-2-1-3-7-28/h1-3,6-7,14,19H,4-5,8-10,23H2,(H3-,24,25,26,30,32,33)/b27-13-/t14-,19-/m1/s1
SMILES: C1C=C2[C@@H](CN1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C=C(C=C3)F)F
InChI: InChI=1S/C18H13F2N5/c19-10-1-2-12(15(20)5-10)16-14-7-25-4-3-11(14)13(6-21)17(24)18(16,8-22)9-23/h1-3,5,14,16,25H,4,7,24H2/t14-,16-/m1/s1
SMILES: CCN1[C@@H]([C@@]2(CC3=C1N=C4C(=CC=CN4C3=O)C)C(=O)NC(=O)N(C2=O)C)C
InChI: InChI=1S/C19H21N5O4/c1-5-23-11(3)19(16(26)21-18(28)22(4)17(19)27)9-12-14(23)20-13-10(2)7-6-8-24(13)15(12)25/h6-8,11H,5,9H2,1-4H3,(H,21,26,28)/t11-,19+/m1/s1
SMILES: CC1=C(C(=C(C=C1)Cl)NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)Cl
InChI: InChI=1S/C18H24Cl2N2O/c1-12-6-7-15(19)18(17(12)20)21-16(23)11-22-9-8-13-4-2-3-5-14(13)10-22/h6-7,13-14H,2-5,8-11H2,1H3,(H,21,23)/t13-,14+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC=CC=C2Br
InChI: InChI=1S/C17H22BrNO3/c1-11-6-5-9-15(12(11)2)19-16(20)10-22-17(21)13-7-3-4-8-14(13)18/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,19,20)/t11-,12+,15+/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C73H116N2O11/c1-4-7-10-13-16-19-21-24-27-30-42-51-66(76)74-64(72(80)84-58-62-48-39-34-40-49-62)53-54-82-73-69(70(79)71(83-57-61-46-37-33-38-47-61)65(86-73)59-81-56-60-44-35-32-36-45-60)75-67(77)55-63(50-41-29-26-23-18-15-12-9-6-3)85-68(78)52-43-31-28-25-22-20-17-14-11-8-5-2/h32-40,44-49,63-65,69-71,73,79H,4-31,41-43,50-59H2,1-3H3,(H,74,76)(H,75,77)/t63-,64+,65-,69-,70-,71-,73-/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OCCOCCOC)C(=O)N3[C@H]([C@@H](SC3=O)Br)OC)C
InChI: InChI=1S/C19H30BrNO6S/c1-18(2)12-5-6-19(18,13(11-12)27-10-9-26-8-7-24-3)16(22)21-15(25-4)14(20)28-17(21)23/h12-15H,5-11H2,1-4H3/t12-,13-,14-,15+,19+/m1/s1
SMILES: C1[C@H]2[C@H]([C@H]3C4=CC5=C(C=C4[C@@H]2O3)OCO5)C(=O)O1
InChI: InChI=1S/C13H10O5/c14-13-10-7(3-15-13)11-5-1-8-9(17-4-16-8)2-6(5)12(10)18-11/h1-2,7,10-12H,3-4H2/t7-,10+,11-,12+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N(C[C@@H]2CC[C@H]([C@H](O2)OC)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChI: InChI=1S/C22H31F3N2O5/c1-14(15-9-7-6-8-10-15)27(19(28)22(23,24)25)13-16-11-12-17(18(30-5)31-16)26-20(29)32-21(2,3)4/h6-10,14,16-18H,11-13H2,1-5H3,(H,26,29)/t14-,16+,17-,18+/m1/s1
SMILES: CCN1C(=C(C(=C1C(=O)OC)C)C(=O)CN(CC)C(=O)[C@@H]2C[C@H]2C3=CC=CC=C3)C
InChI: InChI=1S/C24H30N2O4/c1-6-25(23(28)19-13-18(19)17-11-9-8-10-12-17)14-20(27)21-15(3)22(24(29)30-5)26(7-2)16(21)4/h8-12,18-19H,6-7,13-14H2,1-5H3/t18-,19+/m0/s1
SMILES: C[C@@H](C(=O)O[C@@H](C)C(=O)NC1=CC=C(C=C1)C(=O)C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-14(3)19(26)23-16-10-8-15(9-11-16)13(2)25/h8-12,14,17-18H,4-7H2,1-3H3,(H,23,26)/t12-,14-,17-,18-/m0/s1
SMILES: C[C@H]1[C@H]2[C@@H]([C@@H](C[C@@H]3[NH+]2CCC4=CC=CC=C34)O)C(=O)O1
InChI: InChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15-/m0/s1
SMILES: C1CC1C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)OC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C18H19N5O6/c24-17(9-1-2-9)19-11-6-25-16-12(7-26-15(11)16)23-18(20-21-22-23)29-10-3-4-13-14(5-10)28-8-27-13/h3-5,9,11-12,15-16H,1-2,6-8H2,(H,19,24)/t11-,12-,15+,16+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H](O1)CCO[Si](C)(C)C(C)(C)C)O/C=C/C(=O)OC
InChI: InChI=1S/C19H36O5Si/c1-15-9-8-10-16(22-13-12-18(20)21-5)17(24-15)11-14-23-25(6,7)19(2,3)4/h12-13,15-17H,8-11,14H2,1-7H3/b13-12+/t15-,16-,17+/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)NC4=O)O
InChI: InChI=1S/C23H18BrNO5/c1-9-6-10(2-5-16(9)26)18-11-3-4-12-19(23(30)25-22(12)29)13(11)7-14-20(18)17(27)8-15(24)21(14)28/h2-3,5-6,8,12-13,18-19,26H,4,7H2,1H3,(H,25,29,30)/t12-,13+,18-,19-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@@H]([C@@H](C=CO1)O[C@H]2[C@@H]([C@@H]3[C@H]([C@H](O2)CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)O3)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C37H72O10Si3/c1-22(2)49(23(3)4,24(5)6)41-20-29-31(38)28(18-19-40-29)43-35-34(47-48(16,17)37(13,14)15)33-32(45-36(39)46-33)30(44-35)21-42-50(25(7)8,26(9)10)27(11)12/h18-19,22-35,38H,20-21H2,1-17H3/t28-,29-,30-,31-,32+,33+,34-,35-/m1/s1
SMILES: C1[C@@H]2CO[C@H]1N([C@@H]3[C@H]2CC4=CC=CC=C34)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1S/C19H19NO3S/c21-24(22,15-7-2-1-3-8-15)20-18-11-14(12-23-18)17-10-13-6-4-5-9-16(13)19(17)20/h1-9,14,17-19H,10-12H2/t14-,17+,18-,19+/m1/s1
SMILES: [2H]C([C@@H]1[C@@]([C@]2([C@@](C(O1)O)(OC(O2)(C)C)[2H])[2H])([2H])O)O
InChI: InChI=1S/C9H16O6/c1-9(2)14-6-5(11)4(3-10)13-8(12)7(6)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5-,6+,7+,8?/m1/s1/i3D,5D,6D,7D/t3?,4-,5-,6+,7+,8?
SMILES: C1COCCN1C(=O)C2=CC=CC3=C2N[C@@H]([C@@H]4[C@H]3C=CC4)C(=O)[O-]
InChI: InChI=1S/C18H20N2O4/c21-17(20-7-9-24-10-8-20)14-6-2-4-12-11-3-1-5-13(11)16(18(22)23)19-15(12)14/h1-4,6,11,13,16,19H,5,7-10H2,(H,22,23)/p-1/t11-,13-,16-/m0/s1
SMILES: C[C@@]12CC3=C([C@@H](O1)[C@H]4[C@@H]2CC(C4)(C)C)C(=O)OC3
InChI: InChI=1S/C15H20O3/c1-14(2)5-9-10(6-14)15(3)4-8-7-17-13(16)11(8)12(9)18-15/h9-10,12H,4-7H2,1-3H3/t9-,10+,12+,15+/m1/s1
SMILES: C[N+]1=CC=CC(=C1)[C@@H]2[C@@H]3CCCC=C3[C@@H]4CCCC[C@@H]4O2
InChI: InChI=1S/C19H26NO/c1-20-12-6-7-14(13-20)19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h6-8,12-13,16-19H,2-5,9-11H2,1H3/q+1/t16-,17+,18-,19+/m0/s1
SMILES: CC(C)NC(=O)N(C[C@H]1CCCO1)C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC(=CC=C7)C(F)(F)F)C)O
InChI: InChI=1S/C39H51F3N2O5/c1-24(2)43-33(47)44(22-28-9-6-18-49-28)23-37(48)15-12-31-35(37,4)14-11-30-34(3)13-10-27(45)20-36(34)16-17-38(30,31)29(21-36)32(46)25-7-5-8-26(19-25)39(40,41)42/h5,7-8,16-17,19,21,24,27-28,30-31,45,48H,6,9-15,18,20,22-23H2,1-4H3,(H,43,47)/t27?,28-,30-,31-,34-,35+,36+,37-,38-/m1/s1
SMILES: C=CCCC[C@]1(CCCC[C@H]1NN(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C23H30N2O/c1-2-3-11-18-23(26)19-12-10-17-22(23)24-25(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h2,4-9,13-16,22,24,26H,1,3,10-12,17-19H2/t22-,23-/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(=C4)CNC(=O)CCCC(=O)O)CN(C)[C@@H](C)C5=CC=CC=C5
InChI: InChI=1S/C40H46N2O6/c1-27-36(25-42(3)28(2)31-10-5-4-6-11-31)47-40(48-39(27)33-17-15-29(26-43)16-18-33)34-21-19-32(20-22-34)35-12-7-9-30(23-35)24-41-37(44)13-8-14-38(45)46/h4-7,9-12,15-23,27-28,36,39-40,43H,8,13-14,24-26H2,1-3H3,(H,41,44)(H,45,46)/t27-,28+,36+,39+,40+/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
InChI: InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25?,26-,27+,29+,30-,31-,34-,36-,37?/m0/s1
SMILES: C[C@H]1[C@@H]2C[C@@H]2C[C@@]3([C@@H](O3)C[C@@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C4=CSC(=N4)C)/C)C(C)(C)C
InChI: InChI=1S/C31H47NO6S/c1-16(10-21-15-39-19(4)32-21)23-12-25-31(38-25,29(5,6)7)14-20-11-22(20)17(2)27(35)18(3)28(36)30(8,9)24(33)13-26(34)37-23/h10,15,17-18,20,22-25,27,33,35H,11-14H2,1-9H3/b16-10+/t17-,18+,20+,22-,23+,24-,25-,27-,31+/m0/s1
SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC3=CC=C(C=C3)OC
InChI: InChI=1S/C18H27N3OS/c1-3-13-12-21-9-8-14(13)10-16(21)11-19-18(23)20-15-4-6-17(22-2)7-5-15/h4-7,13-14,16H,3,8-12H2,1-2H3,(H2,19,20,23)/t13-,14-,16+/m0/s1
SMILES: CC1=C2C(=C(C=C1)[N+](=O)[O-])[C@@H]3C=CC[C@@H]3[C@H](N2)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H17N3O4/c1-11-8-9-16(22(25)26)17-14-6-3-7-15(14)19(20-18(11)17)12-4-2-5-13(10-12)21(23)24/h2-6,8-10,14-15,19-20H,7H2,1H3/t14-,15+,19-/m1/s1
SMILES: C1=CSC(=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C10H13NO5S/c11-10(15)4-1-2-17-9(4)8-7(14)6(13)5(3-12)16-8/h1-2,5-8,12-14H,3H2,(H2,11,15)/t5-,6-,7-,8+/m1/s1
SMILES: C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C16H19N3O3/c1-16-8-3-2-7-13(16)14(16)15(20)18-17-10-11-5-4-6-12(9-11)19(21)22/h4-6,9-10,13-14H,2-3,7-8H2,1H3,(H,18,20)/b17-10+/t13-,14+,16+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H19FN2O3/c1-15-7-13-18(14-8-15)26-23(28)20-21(16-9-11-17(25)12-10-16)27(30-22(20)24(26)29)19-5-3-2-4-6-19/h2-14,20-22H,1H3/t20-,21+,22-/m0/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O
InChI: InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b26-15-/t16-,20-/m1/s1
SMILES: C=C1[C@@H]([C@@H]1C(=O)NC2=CC=C(C=C2)F)C(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C18H14F2N2O2/c1-10-15(17(23)21-13-6-2-11(19)3-7-13)16(10)18(24)22-14-8-4-12(20)5-9-14/h2-9,15-16H,1H2,(H,21,23)(H,22,24)/t15-,16+
SMILES: CO[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)CCN=[N+]=[N-]
InChI: InChI=1S/C24H28N4O6/c1-30-24-20(27-19(29)12-13-26-28-25)22(31-14-16-8-4-2-5-9-16)21-18(33-24)15-32-23(34-21)17-10-6-3-7-11-17/h2-11,18,20-24H,12-15H2,1H3,(H,27,29)/t18-,20+,21-,22-,23?,24+/m1/s1
SMILES: CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI: InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
SMILES: C1COC2=C(C=C(C=C2)[C@@H]3[C@H](O3)C(=O)C4=C(C=CC(=C4)F)OCC5=CC=CC=C5)OC1
InChI: InChI=1S/C25H21FO5/c26-18-8-10-20(30-15-16-5-2-1-3-6-16)19(14-18)23(27)25-24(31-25)17-7-9-21-22(13-17)29-12-4-11-28-21/h1-3,5-10,13-14,24-25H,4,11-12,15H2/t24-,25-/m1/s1
SMILES: CC1=NC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)N(C)C
InChI: InChI=1S/C39H51N7O8S/c1-11-25-21-39(25,35(49)44-55(51,52)45(9)10)43-33(47)29-19-26(22-46(29)34(48)31(37(3,4)5)42-36(50)54-38(6,7)8)53-30-20-28(24-15-13-12-14-16-24)41-32-27(30)18-17-23(2)40-32/h11-18,20,25-26,29,31H,1,19,21-22H2,2-10H3,(H,42,50)(H,43,47)(H,44,49)/t25-,26-,29-,31-,39-/m1/s1
SMILES: CC(C)S(=O)(=O)N[C@H]1CN(C[C@@H]1C2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)C
InChI: InChI=1S/C21H28N2O4S2/c1-15(2)29(26,27)22-21-14-23(3)13-20(21)17-10-8-16(9-11-17)18-6-5-7-19(12-18)28(4,24)25/h5-12,15,20-22H,13-14H2,1-4H3/t20-,21+/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(C)C)CCCO
InChI: InChI=1S/C26H38N2O6/c1-4-31-26-20(6-5-13-29)21(18(2)3)15-24(34-26)25(30)28-11-9-27(10-12-28)16-19-7-8-22-23(14-19)33-17-32-22/h7-8,14-15,18,20-21,26,29H,4-6,9-13,16-17H2,1-3H3/t20-,21-,26-/m1/s1
SMILES: CC1([C@H](N2[C@H](S1(=O)=O)[C@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI: InChI=1S/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16,23)24)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14+/m0/s1
SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC.CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1.CC(C(C1=CC=CC=C1)O)NC
InChI: InChI=1S/C28H37ClO7.C22H23ClN2O2.C10H15NO/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5;1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;1-8(11-2)10(12)9-6-4-3-5-7-9/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3;3-8,10-12H,1-2H3/t16-,19-,20-,21-,25-,26-,27-,28-;;/m0../s1