EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Cl
InChI: InChI=1S/C20H23ClN2O5/c1-11-7-8-13(9-16(11)21)22-17(24)10-28-20(27)12(2)23-18(25)14-5-3-4-6-15(14)19(23)26/h7-9,12,14-15H,3-6,10H2,1-2H3,(H,22,24)/t12-,14-,15-/m0/s1
SMILES: COC1=CC=CC(=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)[C@@H]4CCCO4
InChI: InChI=1S/C17H20N2O5S2/c1-23-12-5-2-4-11(8-12)19-13-9-26(21,22)10-15(13)25-17(19)18-16(20)14-6-3-7-24-14/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3/t13-,14-,15-/m0/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)CCC(=O)O)C5=CC=CC=C5OCCO
InChI: InChI=1S/C28H27NO8/c1-14-12-20(31)19-13-18-15(6-7-17-24(18)28(36)29(27(17)35)9-8-22(32)33)23(25(19)26(14)34)16-4-2-3-5-21(16)37-11-10-30/h2-6,12,17-18,23-24,30H,7-11,13H2,1H3,(H,32,33)/t17-,18+,23+,24-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C18H14Cl3N/c19-10-5-7-17-15(8-10)12-2-1-3-13(12)18(22-17)14-6-4-11(20)9-16(14)21/h1-2,4-9,12-13,18,22H,3H2/t12-,13+,18+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H](C[C@@H](O1)OC23COC4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O)O
InChI: InChI=1S/C28H27NO13/c1-10-21(33)15(31)6-17(40-10)42-26-9-39-27(38-3)7-16(32)41-28(26,27)24(36)20-12(23(26)35)4-11-5-14(30)19-13(18(11)22(20)34)8-29(2)25(19)37/h4-5,10,15,17,21,30-31,33-34H,6-9H2,1-3H3/t10-,15+,17-,21-,26?,27?,28?/m0/s1
SMILES: CC(C)C(C)(C)[Si](C)(C)OC[C@@H]([C@@H]1[C@@H]([C@H]2[C@@H]([C@H]([C@H](ON2O1)O[C@@H]3CCCC3(C4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)[Si](C)(C)C8=CC=CC=C8)O
InChI: InChI=1S/C55H67NO9Si2/c1-38(2)54(3,4)67(7,8)60-37-44(57)47-50(66(5,6)43-33-22-13-23-34-43)46-48(62-51(58)39-25-14-9-15-26-39)49(63-52(59)40-27-16-10-17-28-40)53(65-56(46)64-47)61-45-35-24-36-55(45,41-29-18-11-19-30-41)42-31-20-12-21-32-42/h9-23,25-34,38,44-50,53,57H,24,35-37H2,1-8H3/t44-,45+,46+,47+,48-,49+,50+,53-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC3=CC=CC=C3C(=O)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O
InChI: InChI=1S/C34H37N5O6Si/c1-34(2,3)46(23-13-6-4-7-14-23,24-15-8-5-9-16-24)44-19-22-12-10-11-17-25(22)32(43)38-30-27-31(36-20-35-30)39(21-37-27)33-29(42)28(41)26(18-40)45-33/h4-17,20-21,26,28-29,33,40-42H,18-19H2,1-3H3,(H,35,36,38,43)/t26-,28-,29-,33-/m1/s1
SMILES: CC1=NN2[C@@H]([C@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C18H19ClN4O/c1-10-20-17-21-13-8-18(2,3)9-14(24)15(13)16(23(17)22-10)11-5-4-6-12(19)7-11/h4-8,15-16H,9H2,1-3H3,(H,20,21,22)/t15-,16-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CN7C=NC(=C7Cl)Cl
InChI: InChI=1S/C37H31Cl2N3O5/c1-22-31(19-41-21-40-33(38)34(41)39)46-37(47-32(22)25-14-12-23(20-43)13-15-25)28-9-5-8-27(17-28)26-7-4-6-24(16-26)18-42-35(44)29-10-2-3-11-30(29)36(42)45/h2-17,21-22,31-32,37,43H,18-20H2,1H3/t22-,31+,32+,37+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@]2([C@@]13C[C@H]([C@H]([C@@]2(C)CO)C)OC(=O)C3)O)O
InChI: InChI=1S/C15H24O5/c1-8-4-11(17)15(19)13(3,7-16)9(2)10-5-14(8,15)6-12(18)20-10/h8-11,16-17,19H,4-7H2,1-3H3/t8-,9-,10-,11+,13-,14-,15+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2C(=O)CS)CCC4=CC(=O)CC[C@]34C.CN(CCS)CCS.[OH-].[Re]
InChI: InChI=1S/C21H30O2S.C5H13NS2.H2O.Re/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-24)21(16,2)10-8-17(15)20;1-6(2-4-7)3-5-8;;/h11,15-18,24H,3-10,12H2,1-2H3;7-8H,2-5H2,1H3;1H2;/p-1/t15?,16?,17?,18-,20+,21+;;;/m1.../s1
SMILES: CS(=O)(=O)NC(=O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1CCC(C2=CC3=CC=CC=C3S2)O)O)O
InChI: InChI=1S/C24H35NO6S2/c1-33(30,31)25-24(29)11-5-3-2-4-9-17-18(21(28)15-20(17)27)12-13-19(26)23-14-16-8-6-7-10-22(16)32-23/h6-8,10,14,17-21,26-28H,2-5,9,11-13,15H2,1H3,(H,25,29)/t17-,18-,19?,20+,21-/m1/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCCC=C
InChI: InChI=1S/C42H54N2O10/c1-6-8-22-51-41(48)44(3)38-26-35(43-50-5)33-24-28(13-9-11-19-45)32(14-10-12-20-46)39-34-25-31(53-30-15-17-36(49-4)29(23-30)27-47)16-18-37(34)54-42(38,40(33)39)52-21-7-2/h6-7,15-18,23-25,27-28,32,38-40,45-46H,1-2,8-14,19-22,26H2,3-5H3/t28-,32+,38-,39+,40+,42+/m0/s1
SMILES: COC(=O)[C@@H]1CC2(CC[NH+](CC2)CC3=CC=CC=C3)[NH+]4[C@H]1CCC4
InChI: InChI=1S/C20H28N2O2/c1-24-19(23)17-14-20(22-11-5-8-18(17)22)9-12-21(13-10-20)15-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3/p+2/t17-,18+/m1/s1
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O
InChI: InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)OCC5=CC=CC=C5)NC(=O)NC6=CC=CC(=C6)C(F)(F)F
InChI: InChI=1S/C41H43F3N4O11/c42-41(43,44)27-12-7-13-28(18-27)45-39(54)46-29-22-56-30(19-49)32(47-37(53)26-16-14-25(15-17-26)24-10-5-2-6-11-24)36(29)59-38-33(35(52)34(51)31(20-50)58-38)48-40(55)57-21-23-8-3-1-4-9-23/h1-18,29-36,38,49-52H,19-22H2,(H,47,53)(H,48,55)(H2,45,46,54)/t29-,30+,31+,32-,33+,34+,35+,36+,38-/m0/s1
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](C[C@H]3[C@@H]2CN(CC3)C(=O)C4CCCC4)C(=O)NO
InChI: InChI=1S/C21H29N3O6S/c1-30-16-6-8-17(9-7-16)31(28,29)24-18(20(25)22-27)12-15-10-11-23(13-19(15)24)21(26)14-4-2-3-5-14/h6-9,14-15,18-19,27H,2-5,10-13H2,1H3,(H,22,25)/t15-,18-,19-/m0/s1
SMILES: CCSC([C@@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)OCO1)SCC
InChI: InChI=1S/C17H24O4S2/c1-3-22-17(23-4-2)15-14-13(19-11-20-15)10-18-16(21-14)12-8-6-5-7-9-12/h5-9,13-17H,3-4,10-11H2,1-2H3/t13-,14-,15+,16-/m1/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C4=CSC(=N4)N
InChI: InChI=1S/C19H19N5O4S/c20-13(9-4-2-1-3-5-9)16(25)23-14-12-7-6-10(11-8-29-19(21)22-11)15(18(27)28)24(12)17(14)26/h1-5,8,12-14H,6-7,20H2,(H2,21,22)(H,23,25)(H,27,28)/t12-,13-,14+/m1/s1
SMILES: CC[C@@H]([C@@H]([C@@H]1[C@@H]([C@@H]1C(=O)N(C)OC)C2=CC=CC=C2)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C21H32N2O5/c1-7-14(22-20(26)28-21(2,3)4)18(24)16-15(13-11-9-8-10-12-13)17(16)19(25)23(5)27-6/h8-12,14-18,24H,7H2,1-6H3,(H,22,26)/t14-,15-,16+,17-,18-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)F
InChI: InChI=1S/C19H27FN2O5S/c1-12-7-5-6-8-17(12)21-18(23)13(2)27-19(24)15-11-14(9-10-16(15)20)28(25,26)22(3)4/h9-13,17H,5-8H2,1-4H3,(H,21,23)/t12-,13+,17+/m0/s1
SMILES: C[C@H]1N([C@H]2[C@H](O1)C3=CC=CC4=C3C2=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C20H17NO/c1-13-21(15-9-3-2-4-10-15)19-16-11-5-7-14-8-6-12-17(18(14)16)20(19)22-13/h2-13,19-20H,1H3/t13-,19+,20+/m0/s1
SMILES: CC(C)(C)CC(=O)NCCC[C@@H](C(=O)N)NC(=O)[C@@H]1[C@H](CCN1C(=O)CC(C)(C)C)NC(=O)NC2=C(C=C(C=C2)F)F
InChI: InChI=1S/C29H44F2N6O5/c1-28(2,3)15-22(38)33-12-7-8-21(25(32)40)34-26(41)24-20(11-13-37(24)23(39)16-29(4,5)6)36-27(42)35-19-10-9-17(30)14-18(19)31/h9-10,14,20-21,24H,7-8,11-13,15-16H2,1-6H3,(H2,32,40)(H,33,38)(H,34,41)(H2,35,36,42)/t20-,21-,24-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN=C(O2)C3=CC=C(C=C3)C
InChI: InChI=1S/C19H25N3O2S/c1-12-8-10-15(11-9-12)18-21-22-19(24-18)25-14(3)17(23)20-16-7-5-4-6-13(16)2/h8-11,13-14,16H,4-7H2,1-3H3,(H,20,23)/t13-,14+,16-/m0/s1
SMILES: C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CC=CS4.Cl
InChI: InChI=1S/C15H19N3O6S.ClH/c19-15(12-2-1-7-25-12)17-5-3-16(4-6-17)10-8-22-14-11(24-18(20)21)9-23-13(10)14;/h1-2,7,10-11,13-14H,3-6,8-9H2;1H/t10-,11-,13+,14+;/m0./s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)[C@H](CC=C)/C=N\OCC4=CC=CC=C4)C
InChI: InChI=1S/C23H30N2O4S/c1-4-8-18(14-24-29-15-17-9-6-5-7-10-17)21(26)25-20-13-19-11-12-23(20,22(19,2)3)16-30(25,27)28/h4-7,9-10,14,18-20H,1,8,11-13,15-16H2,2-3H3/b24-14-/t18-,19-,20-,23-/m1/s1
SMILES: CSC1=CC=C(C=C1)C2=C[N@@+]3(CCC[C@@H]3C4=CC=CC=C42)CC=C.[Br-]
InChI: InChI=1S/C22H24NS.BrH/c1-3-14-23-15-6-9-22(23)20-8-5-4-7-19(20)21(16-23)17-10-12-18(24-2)13-11-17;/h3-5,7-8,10-13,16,22H,1,6,9,14-15H2,2H3;1H/q+1;/p-1/t22-,23+;/m1./s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CCN2C3=CC=CC=C3OC2=O
InChI: InChI=1S/C20H26N2O5/c1-13-6-5-7-15(14(13)2)21-18(23)12-26-19(24)10-11-22-16-8-3-4-9-17(16)27-20(22)25/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,21,23)/t13-,14+,15+/m0/s1
SMILES: C[C@@H]1C[C@H](C2C13C=CC(=O)[C@]3([C@H](C2(C)C)O)C)O
InChI: InChI=1S/C15H22O3/c1-8-7-9(16)11-13(2,3)12(18)14(4)10(17)5-6-15(8,11)14/h5-6,8-9,11-12,16,18H,7H2,1-4H3/t8-,9-,11?,12+,14+,15?/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2C=C[C@@H]3[C@@H](C[C@H]2C3=C)CO
InChI: InChI=1S/C17H20O/c1-11-3-5-13(6-4-11)16-8-7-15-12(2)17(16)9-14(15)10-18/h3-8,14-18H,2,9-10H2,1H3/t14-,15-,16+,17-/m0/s1
SMILES: C[C@@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)Br)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)Cl)O)C(OC)OC
InChI: InChI=1S/C22H25BrClN5O4/c1-22(21(31-3)32-4)20(30)19(16-11-13(23)5-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-6-14(24)7-9-15/h5-11,19-21,30H,12H2,1-4H3/t19-,20+,22+/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)CN3CCN(CC3)C4=CC=C(C=C4)O
InChI: InChI=1S/C21H31N3O2/c25-20-7-5-19(6-8-20)23-13-11-22(12-14-23)16-21(26)24-10-9-17-3-1-2-4-18(17)15-24/h5-8,17-18,25H,1-4,9-16H2/t17-,18-/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)[C@@H]2[C@@H](C=C[C@@H]([C@@H]2C(=O)O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)/t22-,23+,24+,25-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=C(C=C(C=C3)F)Cl
InChI: InChI=1S/C18H19ClFN3O4/c1-10-4-2-3-5-14(10)23-17(26)16(25)22(18(23)27)9-15(24)21-13-7-6-11(20)8-12(13)19/h6-8,10,14H,2-5,9H2,1H3,(H,21,24)/t10-,14-/m1/s1
SMILES: CCCCC[C@H]1[C@H]([NH+]([C@@H](C[C@@]1(C2=CC=CC=C2OC)O)C3=CC=CC=C3)C)C4=CC=CC=C4
InChI: InChI=1S/C30H37NO2/c1-4-5-8-20-26-29(24-17-11-7-12-18-24)31(2)27(23-15-9-6-10-16-23)22-30(26,32)25-19-13-14-21-28(25)33-3/h6-7,9-19,21,26-27,29,32H,4-5,8,20,22H2,1-3H3/p+1/t26-,27-,29+,30-/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2O)C3=CC=CC=C3)CCCO
InChI: InChI=1S/C23H27NO5/c1-2-28-23-17(11-8-14-25)18(16-9-4-3-5-10-16)15-21(29-23)22(27)24-19-12-6-7-13-20(19)26/h3-7,9-10,12-13,15,17-18,23,25-26H,2,8,11,14H2,1H3,(H,24,27)/t17-,18-,23-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@H]([C@@](O2)(C(=O)OC)N=[N+]=[N-])O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C23H45N3O7Si2/c1-20(2,3)34(10,11)32-17-16(15-14-29-22(7,8)30-15)31-23(25-26-24,19(27)28-9)18(17)33-35(12,13)21(4,5)6/h15-18H,14H2,1-13H3/t15-,16-,17+,18-,23-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)O[C@]3([C@@H](O2)[C@@H]([C@H](O3)CO)O)CO)O)O)O
InChI: InChI=1S/C12H20O10/c13-1-4-6(16)8(18)9-11(19-4)22-12(3-15)10(20-9)7(17)5(2-14)21-12/h4-11,13-18H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
SMILES: C1[C@H]([C@]1(C(=O)O)N(CC(=O)O)S(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C24H20ClNO6S/c25-19-10-6-16(7-11-19)17-8-12-20(13-9-17)33(31,32)26(15-22(27)28)24(23(29)30)14-21(24)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H,27,28)(H,29,30)/t21-,24+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)N[C@H](C(=O)N2)CC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C16H20FN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h5-8,12-14,19H,1-4,9H2,(H,18,21)(H,20,22)/t12-,13-,14+/m1/s1
SMILES: CC(=O)C1=CC(=CC(=C1)NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)C(=O)C
InChI: InChI=1S/C30H38FN3O3/c1-20(35)25-15-26(21(2)36)17-28(16-25)32-30(37)33-29-8-4-3-7-24(29)19-34-13-5-6-23(18-34)14-22-9-11-27(31)12-10-22/h9-12,15-17,23-24,29H,3-8,13-14,18-19H2,1-2H3,(H2,32,33,37)/t23-,24-,29+/m0/s1
SMILES: CC(C)C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1OC(=O)[C@@](C3=CC=CC=C3)(C(F)(F)F)OC
InChI: InChI=1S/C23H31F3O3/c1-14(2)11-17-18-12-16(21(18,3)4)13-19(17)29-20(27)22(28-5,23(24,25)26)15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3/t16-,17+,18+,19+,22-/m0/s1
SMILES: C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)OC(=O)CCC(=O)O
InChI: InChI=1S/C23H26N2O4/c1-2-15-14-25-12-10-16(15)13-20(25)23(29-22(28)8-7-21(26)27)18-9-11-24-19-6-4-3-5-17(18)19/h2-6,9,11,15-16,20,23H,1,7-8,10,12-14H2,(H,26,27)/t15-,16+,20+,23-/m0/s1
SMILES: C[C@]12CCCCC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H]([C@H]([C@@H]4O)F)O)C
InChI: InChI=1S/C19H29FO2/c1-18-9-4-3-5-11(18)6-7-12-13(18)8-10-19(2)14(12)16(21)15(20)17(19)22/h6,12-17,21-22H,3-5,7-10H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,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)O)CCCCO)CCCCO)N(CCOCCO)C(=O)CCC6CCCC6
InChI: InChI=1S/C44H66N2O10/c1-2-24-54-44-39(46(20-26-52-27-23-49)40(51)19-16-31-11-3-4-12-31)30-37(45-56-41-15-7-10-25-53-41)35-28-32(13-5-8-21-47)34(14-6-9-22-48)42(43(35)44)36-29-33(50)17-18-38(36)55-44/h2,17-18,28-29,31-32,34,39,41-43,47-50H,1,3-16,19-27,30H2/t32-,34+,39-,41?,42+,43+,44+/m0/s1
SMILES: C[C@@H]([C@H](C(=O)O)N1[C@H]([C@H](C1=O)N2C(=O)C3=CC=CC=C3C2=O)/C=C/C4=CC=CC=C4)O
InChI: InChI=1S/C23H20N2O6/c1-13(26)18(23(30)31)24-17(12-11-14-7-3-2-4-8-14)19(22(24)29)25-20(27)15-9-5-6-10-16(15)21(25)28/h2-13,17-19,26H,1H3,(H,30,31)/b12-11+/t13-,17-,18+,19+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)NCC2=CC=C(C=C2)C(F)(F)F)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C24H25F6N3O2/c25-23(26,27)17-10-8-15(9-11-17)13-31-19-6-1-2-7-20(19)33-21(34)14-32-22(35)16-4-3-5-18(12-16)24(28,29)30/h3-5,8-12,19-20,31H,1-2,6-7,13-14H2,(H,32,35)(H,33,34)/t19-,20+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC2=C(C=CC=[NH+]2)[N+](=O)[O-]
InChI: InChI=1S/C13H19N3O2/c1-9-5-3-6-11(10(9)2)15-13-12(16(17)18)7-4-8-14-13/h4,7-11H,3,5-6H2,1-2H3,(H,14,15)/p+1/t9-,10-,11-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C4=CC=CC=C4)CSC5=CC=CC=C5OC
InChI: InChI=1S/C33H33NO5S/c1-22-29(21-40-30-14-7-6-13-28(30)37-2)38-33(39-31(22)24-17-15-23(20-35)16-18-24)26-11-8-12-27(19-26)34-32(36)25-9-4-3-5-10-25/h3-19,22,29,31,33,35H,20-21H2,1-2H3,(H,34,36)/t22-,29+,31+,33+/m1/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)C(=O)C
InChI: InChI=1S/C29H38N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19,24-28,33H,13-18H2,1-3H3,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)NC(=O)CC(C)(C)CC(=O)O)C)C(=O)OCC=C
InChI: InChI=1S/C40H63NO5/c1-11-22-46-34(45)40-19-14-26(25(2)3)33(40)27-12-13-29-37(8)17-16-30(41-31(42)23-35(4,5)24-32(43)44)36(6,7)28(37)15-18-39(29,10)38(27,9)20-21-40/h11,26-30,33H,1-2,12-24H2,3-10H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,33+,37-,38+,39+,40-/m0/s1
SMILES: CCCCNC(=O)OC[C@@]12CO[C@H]([C@@H]([C@H]1C)C(=C[C@@H]2C)C)C=C
InChI: InChI=1S/C19H31NO3/c1-6-8-9-20-18(21)23-12-19-11-22-16(7-2)17(15(19)5)13(3)10-14(19)4/h7,10,14-17H,2,6,8-9,11-12H2,1,3-5H3,(H,20,21)/t14-,15+,16-,17+,19+/m0/s1
SMILES: [2H]C(C[C@H]1[C@@H](OC1=O)C[C@H](C/C=C\C/C=C\C([2H])C([2H])C([2H])([2H])CC)OC(=O)[C@H](CC(C)C)NC=O)C([2H])C([2H])([2H])CC
InChI: InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12-,16-15-/t24-,25-,26-,27-/m0/s1/i7D2,8D2,9D,10D,11D,17D/t9?,10?,11?,17?,24-,25-,26-,27-
SMILES: C[C@@]1(CO[C@@H]([C@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@H]2O)O)N)N)O
InChI: InChI=1S/C13H27N3O6/c1-13(20)4-21-12(9(19)11(13)16-2)22-10-6(15)3-5(14)7(17)8(10)18/h5-12,16-20H,3-4,14-15H2,1-2H3/t5-,6+,7+,8+,9-,10-,11+,12+,13-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@@]3(CCCC(=C3C2)C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H42O8/c1-15-10-9-12-27(8)13-11-20(14-21(15)27)26(6,7)35-25-24(34-19(5)30)23(33-18(4)29)22(16(2)31-25)32-17(3)28/h16,20,22-25H,9-14H2,1-8H3/t16-,20-,22+,23+,24-,25+,27+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC(C(=O)[C@H]1NC2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C32H37NO4Si/c1-31(2,3)38(5,6)37-27-20-24(30(35)36-4)29(34)28(27)33-32(21-14-8-7-9-15-21)25-18-12-10-16-22(25)23-17-11-13-19-26(23)32/h7-19,24,27-28,33H,20H2,1-6H3/t24?,27-,28-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)NC5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C23H20N2O5/c26-20(24-16-8-6-12(7-9-16)23(29)30)15-2-1-3-17(11-15)25-21(27)18-13-4-5-14(10-13)19(18)22(25)28/h1-3,6-9,11,13-14,18-19H,4-5,10H2,(H,24,26)(H,29,30)/t13-,14+,18-,19-/m0/s1
SMILES: C[C@]12[C@H](C1(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N(C2=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H18FNO2/c1-23-20(21(27)26(22(23)28)19-14-12-18(25)13-15-19)24(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3/t20-,23-/m1/s1
SMILES: C1C[C@H]2[C@@H]3[C@H]([C@H]([NH+]2C1)C(=O)C4=CC=CC=C4)C(=O)N(C3=O)C5=CC(=CC=C5)F
InChI: InChI=1S/C22H19FN2O3/c23-14-8-4-9-15(12-14)25-21(27)17-16-10-5-11-24(16)19(18(17)22(25)28)20(26)13-6-2-1-3-7-13/h1-4,6-9,12,16-19H,5,10-11H2/p+1/t16-,17+,18+,19-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C4O[C@@H]([C@H]([C@@H](O4)C5=CC=C(C=C5)CO)C6=CC=CC=C6)CSC7=CC=CC=C7N
InChI: InChI=1S/C47H47N3O6S2/c1-32-16-26-39(27-17-32)58(53,54)50-41(28-33-10-4-2-5-11-33)46(52)49-29-34-18-24-38(25-19-34)47-55-42(31-57-43-15-9-8-14-40(43)48)44(36-12-6-3-7-13-36)45(56-47)37-22-20-35(30-51)21-23-37/h2-27,41-42,44-45,47,50-51H,28-31,48H2,1H3,(H,49,52)/t41-,42-,44-,45+,47?/m1/s1
SMILES: CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@@]5(CC[C@@H](C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)C
InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24+,25+,27-,28-,29+,30+/m1/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@]1([C@H](C[C@H]3[C@@H]2CC[C@H]4[C@@]3(CCCC4)C)O)C
InChI: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19+,20-,21-,23-,24+/m0/s1
SMILES: CCC(C)[C@@]1([C@@]2(C3[C@@H](O1)C[C@@]4(C(=O)C=C(O4)/C(=C\[C@H]3OC2=O)/COC(=O)C)C)C)O
InChI: InChI=1S/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3/b13-7-/t11?,15-,16+,18?,20-,21-,22-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OC4CCCC4)/C5=CSC(=N5)N)SC6=C(C=C(C=C6)CSC(=[NH2+])N)CSC(=[NH2+])N.[Cl-].[Cl-]
InChI: InChI=1S/C35H39N9O6S5.2ClH/c1-48-21-9-6-18(7-10-21)13-49-32(47)28-25(55-24-11-8-19(14-52-33(36)37)12-20(24)15-53-34(38)39)17-51-31-27(30(46)44(28)31)42-29(45)26(23-16-54-35(40)41-23)43-50-22-4-2-3-5-22;;/h6-12,16,22,27,31H,2-5,13-15,17H2,1H3,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,45);2*1H/b43-26-;;/t27-,31-;;/m1../s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)C2=C(C=CC(=C2)OC)OC
InChI: InChI=1S/C19H23NO8/c1-11-6-16(21)13(15(11)9-20(24)25)8-19(23)28-10-17(22)14-7-12(26-2)4-5-18(14)27-3/h4-5,7,11,13,15H,6,8-10H2,1-3H3/t11-,13+,15+/m0/s1
SMILES: CC(C)(C)OC(=O)N(CC[C@H]1[C@@H](C=CC(=O)[C@@H]1CC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)CC#N
InChI: InChI=1S/C37H51N3O5Si/c1-36(2,3)44-35(43)39(24-22-38)23-21-30-31(32(41)19-20-33(30)45-46(7,8)37(4,5)6)25-34(42)40(26-28-15-11-9-12-16-28)27-29-17-13-10-14-18-29/h9-20,30-31,33H,21,23-27H2,1-8H3/t30-,31-,33-/m1/s1
SMILES: C1[C@H]([C@@H](O[C@H]1N2C=CC(=O)NC2=O)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H20N2O7/c26-19-11-12-25(23(29)24-19)20-13-17(32-22(28)16-9-5-2-6-10-16)18(31-20)14-30-21(27)15-7-3-1-4-8-15/h1-12,17-18,20H,13-14H2,(H,24,26,29)/t17-,18+,20-/m1/s1
SMILES: C/C(=C\C(=O)OC)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C
InChI: InChI=1S/C21H34O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h13,16-18,22H,2,7-12H2,1,3-6H3/b14-13+/t16-,17-,18-,21+/m0/s1
SMILES: CC1([C@@H]2CC=C3CO[C@H]4[C@@H]3[C@]2([C@H](CC1=O)O)C(=O)O4)C
InChI: InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8,10-12,17H,4-6H2,1-2H3/t8-,10-,11+,12+,15-/m0/s1
SMILES: CO[C@@H]1C(=O)[C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O
InChI: InChI=1S/C14H16O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-10,12-15H,7H2,1H3/t9-,10-,12-,13?,14+/m1/s1
SMILES: C1C[C@H]2[C@@H](CCC3=CC(=C(C=C23)F)O)[C@H]4[C@H]1[C@H](CC4)O
InChI: InChI=1S/C17H21FO2/c18-15-8-14-9(7-17(15)20)1-2-10-11-5-6-16(19)13(11)4-3-12(10)14/h7-8,10-13,16,19-20H,1-6H2/t10-,11-,12-,13-,16-/m0/s1
SMILES: C[C@@H]1C=C[C@H]([C@H]1NS(=O)(=O)C2=CC=C(C=C2)C)C(C)C
InChI: InChI=1S/C16H23NO2S/c1-11(2)15-10-7-13(4)16(15)17-20(18,19)14-8-5-12(3)6-9-14/h5-11,13,15-17H,1-4H3/t13-,15+,16+/m1/s1
SMILES: CC(=CCC1=C2C3=C([C@]4([C@H](C3)CC[C@@]5([C@@]4(CC=C6C57C(O7)[C@H]8[C@H](O6)C(OC(O8)C=C(C)C)(C)C)C)O)C)NC2=CC=C1)C
InChI: InChI=1S/C37H47NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,15,18,23,27,29,31-32,38-39H,13-14,16-17,19H2,1-8H3/t23-,27?,29+,31-,32?,34+,35+,36-,37?/m0/s1
SMILES: C1C[C@@H]([C@]2([C@@H]1[C@H](CC2)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H22O5/c23-20(15-7-3-1-4-8-15)26-18-13-14-22(25)17(18)11-12-19(22)27-21(24)16-9-5-2-6-10-16/h1-10,17-19,25H,11-14H2/t17-,18-,19-,22-/m0/s1
SMILES: B1(O[C@H]([C@H](NCC2=CC=CC=C2O1)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H24BNO2/c1-4-12-21(13-5-1)26-27(22-14-6-2-7-15-22)31-28(24-17-8-3-9-18-24)30-25-19-11-10-16-23(25)20-29-26/h1-19,26-27,29H,20H2/t26-,27+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=C([C@@H]4[C@H](C3)C4(C)C)C(=N2)C
InChI: InChI=1S/C17H20N2O2S/c1-10-5-7-12(8-6-10)22(20,21)19-14-9-13-16(17(13,3)4)15(14)11(2)18-19/h5-8,13,16H,9H2,1-4H3/t13-,16-/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COS(=O)(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C
InChI: InChI=1S/C31H38N2O6S/c1-18-11-22-24-12-19(2)31(36,27(35)17-39-40(5,37)38)30(24,4)15-26(34)28(22)29(3)14-20-16-32-33(25(20)13-23(18)29)21-9-7-6-8-10-21/h6-11,13,16,19,22,24,26,28,34,36H,12,14-15,17H2,1-5H3/t19-,22+,24+,26+,28-,29+,30+,31+/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H]([C@H]2O)[C@H]4[C@H](C[C@@H](C3=O)N4C(=O)OC(C)(C)C)CO)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C(=C1OC)OCC7=CC=CC=C7)OC
InChI: InChI=1S/C47H58N2O9Si/c1-29-41(54-8)37-36(43(42(29)55-9)56-27-30-19-13-10-14-20-30)35(28-57-59(47(5,6)7,32-21-15-11-16-22-32)33-23-17-12-18-24-33)48-39(40(37)51)38-31(26-50)25-34(44(48)52)49(38)45(53)58-46(2,3)4/h10-24,31,34-35,38-40,50-51H,25-28H2,1-9H3/t31-,34+,35+,38-,39-,40+/m1/s1
SMILES: C1C[C@H]2C=C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4C#N
InChI: InChI=1S/C17H14N2O2/c18-9-12-3-1-2-4-13(12)19-16(20)14-10-5-6-11(8-7-10)15(14)17(19)21/h1-6,10-11,14-15H,7-8H2/t10-,11+,14-,15+
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC4([C@@H]5[C@@]3(CCC(=O)C5)C)OCCO4)C
InChI: InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-20,22-26H,6-18H2,1-5H3/t20-,22+,23-,24-,25+,26-,27+,28+/m0/s1
SMILES: CC1([C@H](O[C@@H]([C@@H]([C@H]1OC)O)C=C=C)C[C@H]2COC(=O)O2)C
InChI: InChI=1S/C15H22O6/c1-5-6-10-12(16)13(18-4)15(2,3)11(21-10)7-9-8-19-14(17)20-9/h6,9-13,16H,1,7-8H2,2-4H3/t9-,10+,11+,12-,13+/m0/s1
SMILES: C[C@@H]1CC[C@]23[C@H]1C[C@H]([C@]2(C=C([C@H]3C)C)C)O
InChI: InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11-,12+,13-,14-,15+/m1/s1
SMILES: CC1=CC(=C2C(=C1)[C@]3([C@H]4[C@@H]([C@H]5[NH+]3CCC5)C(=O)N(C4=O)C6=CC=CC=C6Cl)C(=O)N2)C
InChI: InChI=1S/C24H22ClN3O3/c1-12-10-13(2)20-14(11-12)24(23(31)26-20)19-18(17-8-5-9-27(17)24)21(29)28(22(19)30)16-7-4-3-6-15(16)25/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,26,31)/p+1/t17-,18+,19-,24-/m0/s1
SMILES: CC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@H]([C@H]3CCCC=C3)O
InChI: InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)SC7CCCC7)OCC=C)OC
InChI: InChI=1S/C48H59N3O11S/c1-4-25-59-48-44(63-36-12-5-6-13-36)29-41(50-60-30-31-15-17-33(18-16-31)51(55)56)38-26-32(11-7-9-23-52)37(14-8-10-24-53)45(46(38)48)39-27-35(20-22-42(39)62-48)61-47(54)49-40-21-19-34(57-2)28-43(40)58-3/h4,15-22,26-28,32,36-37,44-46,52-53H,1,5-14,23-25,29-30H2,2-3H3,(H,49,54)/t32-,37+,44-,45+,46+,48+/m0/s1
SMILES: CC1=C(C=C(C=C1)F)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H19FN2O3/c1-11-6-7-12(19)10-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,20,22)/t13-,14+