EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC(=NO1)NC(=O)COC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H19N3O6/c1-12-10-17(23-30-12)22-18(25)11-29-21(28)13-6-8-14(9-7-13)24-19(26)15-4-2-3-5-16(15)20(24)27/h2-3,6-10,15-16H,4-5,11H2,1H3,(H,22,23,25)/t15-,16-/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC=C(C=C5)I)C(=O)N[C@H]([C@H](C)O)C(=O)NCCO)CCCCC
InChI: InChI=1S/C33H48IN3O9/c1-4-6-8-14-32(15-9-7-5-2)44-25-23-18-33(31(42)36-24(20(3)39)29(40)35-16-17-38)27(30(41)43-23)37(46-28(33)26(25)45-32)19-21-10-12-22(34)13-11-21/h10-13,20,23-28,38-39H,4-9,14-19H2,1-3H3,(H,35,40)(H,36,42)/t20-,23+,24+,25-,26-,27+,28+,33+/m0/s1
SMILES: C1[C@H]([C@@H]2[C@H](C3=C1C4=CC=CC=C4N3)C(=O)N(C2=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C26H20N2O2/c29-25-22-19(16-9-3-1-4-10-16)15-20-18-13-7-8-14-21(18)27-24(20)23(22)26(30)28(25)17-11-5-2-6-12-17/h1-14,19,22-23,27H,15H2/t19-,22+,23+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=COC8=C(C7)C=C(C=C8)O)Cl)C9=CC=C(C=C9)F)Cl
InChI: InChI=1S/C43H34Cl2FN5O6/c1-49(2)28-11-5-26(6-12-28)47-48-27-7-13-29(14-8-27)50-38(53)33-17-16-32-34(36(33)39(50)54)21-42(44)40(55)51(30-9-3-25(46)4-10-30)41(56)43(42,45)37(32)24-19-23-20-31(52)15-18-35(23)57-22-24/h3-16,18,20,22,33-34,36-37,52H,17,19,21H2,1-2H3/t33-,34+,36-,37-,42+,43-/m0/s1
SMILES: CC1(OC[C@@]2(O1)[C@@H]3[C@@H]([C@H]([C@H](C2(F)F)O3)S(=O)(=O)C4=CC=CC=C4)OCC5=CC=CC=C5)C
InChI: InChI=1S/C23H24F2O6S/c1-21(2)29-14-22(31-21)19-17(28-13-15-9-5-3-6-10-15)18(20(30-19)23(22,24)25)32(26,27)16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CN(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C2=CC=C(C=C2)C(=O)N3C[C@@H]([C@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C40H76N2O6Si4/c1-37(2,3)49(13,14)45-31-25-41(26-32(31)46-50(15,16)38(4,5)6)35(43)29-21-23-30(24-22-29)36(44)42-27-33(47-51(17,18)39(7,8)9)34(28-42)48-52(19,20)40(10,11)12/h21-24,31-34H,25-28H2,1-20H3/t31-,32-,33+,34+
SMILES: C[C@]12CC[C@@]3(COC1OC)[C@H](C2)C4=CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C
InChI: InChI=1S/C31H50O4/c1-26(2)21-10-13-29(5)22(28(21,4)12-11-23(26)32)9-8-19-20-16-27(3)14-15-31(20,18-35-25(27)34-7)24(33)17-30(19,29)6/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21?,22-,23+,24-,25?,27-,28+,29-,30-,31-/m1/s1
SMILES: C[C@H](CC[C@@H](C(=C)C)OC(=O)[C@@](C1=CC=CC=C1)(C(F)(F)F)OC)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)C)C
InChI: InChI=1S/C50H65F3O7/c1-31(2)37(59-43(56)49(58-9,50(51,52)53)34-13-11-10-12-14-34)19-15-32(3)35-23-25-46(7)40-21-20-39-44(4,5)41(24-26-47(39)30-48(40,47)28-27-45(35,46)6)60-42(55)22-17-33-16-18-36(54)38(29-33)57-8/h10-14,16-18,22,29,32,35,37,39-41,54H,1,15,19-21,23-28,30H2,2-9H3/b22-17+/t32-,35-,37+,39+,40+,41+,45-,46+,47-,48+,49+/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=CC=CC=C4OCCO)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C30H23BrN2O8/c31-22-14-23(35)27-21(28(22)36)13-20-17(25(27)18-6-1-2-7-24(18)41-11-10-34)8-9-19-26(20)30(38)32(29(19)37)15-4-3-5-16(12-15)33(39)40/h1-8,12,14,19-20,25-26,34H,9-11,13H2/t19-,20+,25+,26-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI: InChI=1S/C34H36N4O5/c1-22-6-2-3-7-28(22)38-29-14-11-24(20-27(29)36-31(38)25-16-19-43-21-25)32(41)37-34(17-4-5-18-34)33(42)35-26-12-8-23(9-13-26)10-15-30(39)40/h8-16,19-22,28H,2-7,17-18H2,1H3,(H,35,42)(H,37,41)(H,39,40)/b15-10+/t22-,28-/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)N4CCOCC4
InChI: InChI=1S/C18H25NO6/c1-21-18-14(19-7-9-22-10-8-19)15(20)16-13(24-18)11-23-17(25-16)12-5-3-2-4-6-12/h2-6,13-18,20H,7-11H2,1H3/t13-,14-,15-,16-,17-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@]23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC45CCN(CC4)CC5)C
InChI: InChI=1S/C29H45NO4S/c1-6-26(4)17-22(34-23(32)18-35-28-11-14-30(15-12-28)16-13-28)27(5)19(2)7-9-29(20(3)25(26)33)10-8-21(31)24(27)29/h6,19-20,22,24-25,33H,1,7-18H2,2-5H3/t19-,20+,22-,24?,25+,26-,27+,29+/m1/s1
SMILES: CC(C)(C)C(=O)NC1=CC=CC=C1[C@]23CCN4C2C(C[C@H]3C(=O)OC)(C=CC4)CCOCC5=CC=CC=C5
InChI: InChI=1S/C32H40N2O4/c1-30(2,3)29(36)33-26-14-9-8-13-24(26)32-16-19-34-18-10-15-31(28(32)34,21-25(32)27(35)37-4)17-20-38-22-23-11-6-5-7-12-23/h5-15,25,28H,16-22H2,1-4H3,(H,33,36)/t25-,28?,31?,32-/m0/s1
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)CCN5CCOCC5)C
InChI: InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3/t18-,20+,21-,22+,23+,25+,26+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1NC2=N[C@@H]3[C@H](O2)[C@H]([C@@H]([C@@]3(CO)O)O)O)O)O)O)CO
InChI: InChI=1S/C14H24N2O9/c17-2-4-1-5(7(20)8(21)6(4)19)15-13-16-11-10(25-13)9(22)12(23)14(11,24)3-18/h4-12,17-24H,1-3H2,(H,15,16)/t4-,5+,6-,7+,8+,9-,10-,11-,12+,14+/m1/s1
SMILES: C[C@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=CC=C(C=C4)Br)C#N
InChI: InChI=1S/C16H13BrN4O2/c1-9-6-22-16(23-9)15(8-19)12(10-2-4-11(17)5-3-10)14(15,7-18)13(20)21-16/h2-5,9,12H,6H2,1H3,(H2,20,21)/p+1/t9-,12+,14+,15+,16+/m0/s1
SMILES: C[C@@H]1C(=O)O[C@@H]2C[C@]1(C3C(=O)[C@]4(C5[C@@H](C=C6CC=CC(=O)[C@@]6(C5CC[C@@]7([C@]3([C@]2(OC7=O)C)O4)O)C)O)O)C
InChI: InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14?,15-,17-,18?,19?,23-,24+,25+,26-,27-,28+/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)OC(=O)C)N(C(=O)C)C(=O)C)OCC2=CC=CC=C2
InChI: InChI=1S/C21H29NO6S/c1-6-29-21-20(26-12-17-10-8-7-9-11-17)18(22(14(3)23)15(4)24)19(13(2)27-21)28-16(5)25/h7-11,13,18-21H,6,12H2,1-5H3/t13-,18+,19+,20-,21+/m1/s1
SMILES: CC#CC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
InChI: InChI=1S/C22H23ClO5/c1-2-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)23)22-21(27)20(26)19(25)18(12-24)28-22/h4-9,11,18-22,24-27H,10,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
SMILES: C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCCOC(=O)C)C)C)C
InChI: InChI=1S/C32H54O2/c1-22(2)12-10-13-24(5)27-17-18-32(9)29-16-15-26(23(3)4)28(14-11-21-34-25(6)33)30(29,7)19-20-31(27,32)8/h12,24,27-29H,10-11,13-21H2,1-9H3/t24-,27-,28+,29-,30-,31-,32+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(=C)C2=CC=C(C=C2)C)C(C)C
InChI: InChI=1S/C20H28O2/c1-13(2)18-11-8-15(4)12-19(18)22-20(21)16(5)17-9-6-14(3)7-10-17/h6-7,9-10,13,15,18-19H,5,8,11-12H2,1-4H3/t15-,18+,19-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CS3
InChI: InChI=1S/C19H22N2O2S/c1-13-6-2-3-9-16(13)21-18(22)14-7-4-8-15(12-14)20-19(23)17-10-5-11-24-17/h4-5,7-8,10-13,16H,2-3,6,9H2,1H3,(H,20,23)(H,21,22)/t13-,16-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4/C=N/OC)O)C)O
InChI: InChI=1S/C21H35NO3/c1-19-9-7-16(23)12-14(19)4-5-18-17(19)8-10-20(2)15(13-22-25-3)6-11-21(18,20)24/h13-18,23-24H,4-12H2,1-3H3/b22-13+/t14-,15-,16+,17+,18-,19+,20-,21+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CNC(=O)C2=CC(=CC=C2)OC
InChI: InChI=1S/C20H27N3O6/c1-13-6-3-4-9-16(13)22-20(27)23-17(24)12-29-18(25)11-21-19(26)14-7-5-8-15(10-14)28-2/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3,(H,21,26)(H2,22,23,24,27)/t13-,16-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2NC)O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C20H29NO2/c1-20-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(20)11-18(22)19(20)21-2/h5,7,10,15-19,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18+,19+,20+/m1/s1
SMILES: C[C@@H](C[C@@H](C(C)(C)OCOC)OC(=S)SC)[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)OC)OC(=O)OC)C)C
InChI: InChI=1S/C36H56O9S2/c1-21(17-29(45-33(46)47-10)34(3,4)42-20-39-7)22(2)26-13-14-27-25-12-11-23-18-24(43-31(37)40-8)19-30(44-32(38)41-9)36(23,6)28(25)15-16-35(26,27)5/h11-12,21-22,24,26-30H,13-20H2,1-10H3/t21-,22-,24+,26+,27-,28-,29-,30-,35+,36-/m0/s1
SMILES: CC1(OC[C@H]([C@H](O1)CCOCC2=CC=CC=C2)/C(=C(\O)/OC)/[N+]#N)C
InChI: InChI=1S/C18H24N2O5/c1-18(2)24-12-14(16(20-19)17(21)22-3)15(25-18)9-10-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/p+1/b17-16-/t14-,15-/m1/s1
SMILES: CC1=C2C(=O)/C(=C(\[C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C3=CC=C(C=C3)OC4=CC=CC=C4)O)OC(=O)C5=CC=CC=C5)[C@@]6(CO[C@@H]6CCO)OC(=O)C)/C)/O
InChI: InChI=1S/C44H46O12/c1-26-33(54-35(47)21-18-29-16-19-32(20-17-29)53-31-14-10-7-11-15-31)24-44(51)40(55-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(56-28(3)46)25-52-34(43)22-23-45/h6-21,33-34,37,40,45,48,51H,22-25H2,1-5H3/b21-18+,38-27+/t33-,34+,37+,40-,43-,44+/m0/s1
SMILES: CC1=C(C(=C(S1)NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)N)C3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C23H28N2O4S/c1-12(2)14-8-10-15(11-9-14)18-13(3)30-22(19(18)20(24)26)25-21(27)16-6-4-5-7-17(16)23(28)29/h8-12,16-17H,4-7H2,1-3H3,(H2,24,26)(H,25,27)(H,28,29)/t16-,17+/m0/s1
SMILES: C.CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)C)OC)C
InChI: InChI=1S/C19H31NO6.CH4/c1-11(2)7-8-14-19(5,26-14)16-15(24-6)13(9-10-18(16,4)23)25-17(22)20-12(3)21;/h7,13-16,23H,8-10H2,1-6H3,(H,20,21,22);1H4/t13-,14-,15-,16+,18-,19+;/m1./s1
SMILES: CCOC1=CC=CC=C1C(=O)NCC(=O)NNC(=S)N[C@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C20H30N4O3S/c1-4-27-17-11-6-5-9-15(17)19(26)21-12-18(25)23-24-20(28)22-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,21,26)(H,23,25)(H2,22,24,28)/t13-,14-,16-/m0/s1
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC
InChI: InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13-,18-/m0/s1
SMILES: C1CC(=O)N[C@H]([C@@H]1[N+](=O)[O-])C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C18H18N2O4/c21-17-11-10-16(20(22)23)18(19-17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16,18H,10-12H2,(H,19,21)/t16-,18+/m1/s1
SMILES: C[C@]1(CC[C@H]2[C@@H](O1)C3=CC=CC=C3OC2(C)C)C#CCN4CCOCC4
InChI: InChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20-,22+/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-]
InChI: InChI=1S/C18H26N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/p-1/t15-,16+/m1/s1
SMILES: CC(C)[C@@H]\1CC(=O)C(=O)[C@H]2[C@H](O2)CC(=C)/C=C1
InChI: InChI=1S/C14H18O3/c1-8(2)10-5-4-9(3)6-12-14(17-12)13(16)11(15)7-10/h4-5,8,10,12,14H,3,6-7H2,1-2H3/b5-4+/t10-,12+,14+/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)C4=CC=CC=C4CNC(=O)[C@H](C)OC(=O)C)CN5CCN(CC5)CC6=CC=CC=C6
InChI: InChI=1S/C42H49N3O6/c1-29-39(27-45-23-21-44(22-24-45)26-32-9-5-4-6-10-32)50-42(51-40(29)35-15-13-33(28-46)14-16-35)36-19-17-34(18-20-36)38-12-8-7-11-37(38)25-43-41(48)30(2)49-31(3)47/h4-20,29-30,39-40,42,46H,21-28H2,1-3H3,(H,43,48)/t29-,30+,39+,40+,42+/m1/s1
SMILES: CN(CCCOC1=CC2=C(C=C1)C=C(O2)CNC3=NC4=CC=CC=C4N3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)CCO
InChI: InChI=1S/C27H34N4O7/c1-30(10-11-32)9-4-12-36-18-8-7-17-13-19(37-22(17)14-18)15-28-27-29-20-5-2-3-6-21(20)31(27)26-25(35)24(34)23(16-33)38-26/h2-3,5-8,13-14,23-26,32-35H,4,9-12,15-16H2,1H3,(H,28,29)/t23-,24-,25-,26-/m1/s1
SMILES: CC1=CC(=CC(=[N+]1CCC[N+]2(CCOCC2)C)C)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)CSC5=C(C=C(C(=C5)Cl)/C=C/C(=O)NCC(=O)O)Cl)SC3)C(=O)O
InChI: InChI=1S/C36H41Cl2N5O8S3/c1-21-13-25(14-22(2)41(21)7-4-8-43(3)9-11-51-12-10-43)52-18-24-19-54-35-32(34(48)42(35)33(24)36(49)50)40-30(45)20-53-28-16-26(37)23(15-27(28)38)5-6-29(44)39-17-31(46)47/h5-6,13-16,32,35H,4,7-12,17-20H2,1-3H3,(H2-2,39,40,44,45,46,47,49,50)/p+2/b6-5+/t32-,35-/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H]3[C@H]([C@@H]([C@H]2O1)OC)OS(=O)(=O)O3)N)C
InChI: InChI=1S/C10H17NO7S/c1-10(2)15-5-4(11)6-9(18-19(12,13)17-6)7(14-3)8(5)16-10/h4-9H,11H2,1-3H3/t4-,5-,6-,7+,8-,9+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CO)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C
InChI: InChI=1S/C20H23O8P/c1-20(2)24-18-17(16(13-21)23-19(18)25-20)28-29(22,26-14-9-5-3-6-10-14)27-15-11-7-4-8-12-15/h3-12,16-19,21H,13H2,1-2H3/t16-,17+,18-,19-/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)CN2CCN(CC2)C[C@@H]3C[C@@H]4C[C@H]3C=C4
InChI: InChI=1S/C21H30N2O2/c1-24-20-5-6-21(25-2)19(13-20)15-23-9-7-22(8-10-23)14-18-12-16-3-4-17(18)11-16/h3-6,13,16-18H,7-12,14-15H2,1-2H3/t16-,17+,18-/m0/s1
SMILES: CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)OC(=O)CC)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C
InChI: InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,29+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
SMILES: CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)S[Hg]C)O)NC(=O)C)O)O
InChI: InChI=1S/C13H22N2O8S.CH3.Hg/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(24,23-11)12(21)22;;/h7-11,18-20,24H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22);1H3;/q;;+1/p-1/t7-,8+,9+,10+,11+,13-;;/m0../s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@]([C@@H]1O[Si](C)(C)C(C)(C)C)(C#C)[C@](C#C[Si](C)(C)C)(C#C[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O)COCC4=CC=CC=C4
InChI: InChI=1S/C50H72O5Si4/c1-18-50(49(51,34-36-56(11,12)13)35-37-59(48(8,9)10,41-30-24-20-25-31-41)42-32-26-21-27-33-42)45(55-58(16,17)47(5,6)7)44(54-57(14,15)46(2,3)4)43(53-50)39-52-38-40-28-22-19-23-29-40/h1,19-33,43-45,51H,38-39H2,2-17H3/t43-,44-,45+,49-,50+/m0/s1
SMILES: C1CCN(C1)C(=O)[C@@H]2C3CCC(N2C(=O)[C@@H]4C[C@H]4C5=CC6=CC=CC=C6C=C5)CC3
InChI: InChI=1S/C26H30N2O2/c29-25(23-16-22(23)20-8-7-17-5-1-2-6-19(17)15-20)28-21-11-9-18(10-12-21)24(28)26(30)27-13-3-4-14-27/h1-2,5-8,15,18,21-24H,3-4,9-14,16H2/t18?,21?,22-,23+,24-/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)/C=C/C8=CC(=NO8)OCCF
InChI: InChI=1S/C47H41FN6O8S2/c1-58-35-21-18-30(19-22-35)27-61-45(57)41-31(20-23-36-26-38(52-62-36)60-25-24-48)28-63-44-40(43(56)54(41)44)50-42(55)39(53-59-2)37-29-64-46(49-37)51-47(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,29,40,44H,24-25,27-28H2,1-2H3,(H,49,51)(H,50,55)/b23-20+,53-39-/t40-,44-/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: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C35H40N4O15/c1-14-25(28(45)24-21(12-49-34(36)46)35(47-6)32-22(38-32)11-39(35)26(24)27(14)44)37-19-7-9-20(10-8-19)53-33-31(52-18(5)43)30(51-17(4)42)29(50-16(3)41)23(54-33)13-48-15(2)40/h7-10,21-23,29-33,37-38H,11-13H2,1-6H3,(H2,36,46)/t21-,22+,23-,29-,30+,31-,32+,33-,35-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C)[C@H](CCC(C)(C)O)OC
InChI: InChI=1S/C32H50O6/c1-19(28(36-8)14-15-30(4,5)35)25-11-12-26-24-10-9-22-17-23(37-20(2)33)18-29(38-21(3)34)32(22,7)27(24)13-16-31(25,26)6/h9-10,19,23,25-29,35H,11-18H2,1-8H3/t19-,23+,25+,26-,27-,28-,29-,31+,32-/m0/s1
SMILES: CC12[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)C(C5=CC=CC=C51)(C6=CC=CC=C26)C
InChI: InChI=1S/C26H20FNO2/c1-25-17-7-3-5-9-19(17)26(2,20-10-6-4-8-18(20)25)22-21(25)23(29)28(24(22)30)16-13-11-15(27)12-14-16/h3-14,21-22H,1-2H3/t21-,22+,25?,26?
SMILES: CC1=CC=C(C=C1)C2=NN3[C@@H]4[C@H]2CC=C4C(C5=CC=CC=C53)(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C32H26N2/c1-22-16-18-23(19-17-22)30-26-20-21-28-31(26)34(33-30)29-15-9-8-14-27(29)32(28,24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-19,21,26,31H,20H2,1H3/t26-,31+/m0/s1
SMILES: CC[C@@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C41H51FN4O3/c1-4-29(3)40(41(47)48)45-26-34(38(27-45)33-12-9-13-35(42)23-33)25-44-20-18-32(19-21-44)39-24-36(43-46(39)5-2)22-30-14-16-37(17-15-30)49-28-31-10-7-6-8-11-31/h6-17,23-24,29,32,34,38,40H,4-5,18-22,25-28H2,1-3H3,(H,47,48)/t29-,34+,38-,40-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H19NO2/c1-25-19-14-12-17(13-15-19)21-20(16-8-4-2-5-9-16)22(24)23(21)18-10-6-3-7-11-18/h2-15,20-21H,1H3/t20-,21+/m0/s1
SMILES: CC(C)C(C(=O)[C@]1([C@H](NC1=O)OC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C29H30N2O5/c1-20(2)24(30-28(34)35-19-22-14-8-4-9-15-22)25(32)29(18-21-12-6-3-7-13-21)26(33)31-27(29)36-23-16-10-5-11-17-23/h3-17,20,24,27H,18-19H2,1-2H3,(H,30,34)(H,31,33)/t24?,27-,29-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C(C)C)C(=O)NC(=O)N)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C17H23N3O6/c1-8(2)12(13(21)19-17(18)25)26-16(24)9(3)20-14(22)10-6-4-5-7-11(10)15(20)23/h4-5,8-12H,6-7H2,1-3H3,(H3,18,19,21,25)/t9-,10-,11-,12+/m0/s1
SMILES: CCCCOC(=O)N(C)CC(C1=CC(=C(C=C1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)N2C[C@@H]([C@H](C2=O)CC)CC3=CN=CN3C
InChI: InChI=1S/C36H52N4O9/c1-11-13-16-46-33(44)38(9)21-29(49-34(45)40-20-24(26(12-2)30(40)41)17-25-19-37-22-39(25)10)23-14-15-27(47-31(42)35(3,4)5)28(18-23)48-32(43)36(6,7)8/h14-15,18-19,22,24,26,29H,11-13,16-17,20-21H2,1-10H3/t24-,26+,29?/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]3CCC(C(=O)[C@@H]3[C@H]1CC2)Cl
InChI: InChI=1S/C17H26ClNO3/c1-17(2,3)22-16(21)19-11-6-4-10-5-8-12(18)15(20)14(10)13(19)9-7-11/h10-14H,4-9H2,1-3H3/t10-,11+,12?,13+,14-/m0/s1
SMILES: C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)OC)O
InChI: InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1
SMILES: CC1(CC[C@@H]([C@]23[C@@H]1CC([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C
InChI: InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19?,20-/m0/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN=[N+]=[N-])C(=O)O
InChI: InChI=1S/C14H14N8O5S2/c1-27-20-7(6-4-29-14(15)18-6)10(23)19-8-11(24)22-9(13(25)26)5(2-17-21-16)3-28-12(8)22/h4,8,12H,2-3H2,1H3,(H2,15,18)(H,19,23)(H,25,26)/b20-7-/t8-,12-/m1/s1
SMILES: CC[C@@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCCC3=CCCCC3
InChI: InChI=1S/C20H28N2O3/c1-2-15-9-6-10-16-18(15)20(25)22(19(16)24)13-17(23)21-12-11-14-7-4-3-5-8-14/h6-7,9,15-16,18H,2-5,8,10-13H2,1H3,(H,21,23)/t15-,16-,18-/m1/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C42H56N2O10/c1-6-20-52-42-37(44(40(48)49-7-2)25-27-14-16-35-36(21-27)51-26-50-35)24-33(43-54-41(3,4)5)31-22-28(12-8-10-18-45)30(13-9-11-19-46)38(39(31)42)32-23-29(47)15-17-34(32)53-42/h6,14-17,21-23,28,30,37-39,45-47H,1,7-13,18-20,24-26H2,2-5H3/t28-,30+,37-,38+,39+,42+/m0/s1
SMILES: CCCC(=O)N(CC12CC3CC(C1)CC(C3)C2)[C@@H]4CC(=C[C@@H]([C@H]4O)OC5=CC=CC=C5I)C(=O)NCCO
InChI: InChI=1S/C30H41IN2O5/c1-2-5-27(35)33(18-30-15-19-10-20(16-30)12-21(11-19)17-30)24-13-22(29(37)32-8-9-34)14-26(28(24)36)38-25-7-4-3-6-23(25)31/h3-4,6-7,14,19-21,24,26,28,34,36H,2,5,8-13,15-18H2,1H3,(H,32,37)/t19?,20?,21?,24-,26+,28+,30?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)OC(=O)C2=CC=CC=C2OCC3=CSC(=N3)C
InChI: InChI=1S/C22H28N2O4S/c1-14-8-4-6-10-19(14)24-21(25)15(2)28-22(26)18-9-5-7-11-20(18)27-12-17-13-29-16(3)23-17/h5,7,9,11,13-15,19H,4,6,8,10,12H2,1-3H3,(H,24,25)/t14-,15-,19+/m0/s1
SMILES: CCOC(=O)N(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5)O)C)C)O)CC67CC8CC(C6)CC(C8)C7
InChI: InChI=1S/C49H61NO5/c1-4-55-46(53)50(31-48-28-35-23-36(29-48)25-37(24-35)30-48)32-49(54)22-20-44-41-19-17-34(26-39(51)18-16-33(2)11-10-21-47(44,49)3)27-43(41)45(52)42-15-9-8-14-40(42)38-12-6-5-7-13-38/h5-9,11-15,17,19,27,35-37,39,44,51,54H,4,10,16,18,20-26,28-32H2,1-3H3/t35?,36?,37?,39-,44-,47-,48?,49+/m0/s1
SMILES: CC(CCC=C(C)C)[C@H]1CC(C2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
InChI: InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)23-18-26(32)30(8)22-12-13-24-27(4,5)25(31)15-16-28(24,6)21(22)14-17-29(23,30)7/h10,12,14,20,23-26,31-32H,9,11,13,15-18H2,1-8H3/t20?,23-,24?,25+,26?,28-,29-,30?/m1/s1
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=CC=C(C=C9)N1CCOCC1
InChI: InChI=1S/C52H44N4O7/c1-61-41-25-14-33(15-26-41)12-13-34-16-27-43-42(32-34)52(51(60)54-43)44(49(58)53-38-19-21-39(22-20-38)55-28-30-62-31-29-55)46-50(59)63-47(36-10-6-3-7-11-36)45(35-8-4-2-5-9-35)56(46)48(52)37-17-23-40(57)24-18-37/h2-11,14-27,32,44-48,57H,28-31H2,1H3,(H,53,58)(H,54,60)/t44-,45-,46-,47+,48+,52-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N2C3=C(C=C(C=C3)C4=NN(C(=O)S[C@@H]4C)C(=O)O[C@@H]5C[C@@H](CC[C@H]5C(C)C)C)C(C2=O)(C)C)C(C)C
InChI: InChI=1S/C36H51N3O6S/c1-19(2)25-13-10-21(5)16-29(25)44-33(41)38-28-15-12-24(18-27(28)36(8,9)32(38)40)31-23(7)46-35(43)39(37-31)34(42)45-30-17-22(6)11-14-26(30)20(3)4/h12,15,18-23,25-26,29-30H,10-11,13-14,16-17H2,1-9H3/t21-,22-,23-,25+,26+,29-,30-/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C=O
InChI: InChI=1S/C25H17NO3/c27-14-25-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)25)21-22(25)24(29)26(23(21)28)15-8-2-1-3-9-15/h1-14,20-22H/t20?,21-,22+,25?/m1/s1
SMILES: C[C@@]12CC[C@H]([C@]34C1[C@H]5[C@H]([C@]67C3C[C@H](C[C@H]6[C@H]4N5C2)C(=C)[C@H]7O)O)O
InChI: InChI=1S/C20H27NO3/c1-8-9-5-10-15-20-11(6-9)19(10,16(8)23)17(24)13-14(20)18(2,7-21(13)15)4-3-12(20)22/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11?,12+,13-,14?,15+,16+,17+,18-,19-,20-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC)OCC=C)CCCCO)CCCCO)C(=O)CC6=CC(=CC=C6)OC
InChI: InChI=1S/C49H63N3O9/c1-5-24-52(45(55)29-35-18-15-20-37(28-35)57-4)44-32-42(51-59-33-34-16-9-8-10-17-34)40-30-36(19-11-13-25-53)39(21-12-14-26-54)46-41-31-38(60-48(56)50-7-3)22-23-43(41)61-49(44,47(40)46)58-27-6-2/h6,8-10,15-18,20,22-23,28,30-31,36,39,44,46-47,53-54H,2,5,7,11-14,19,21,24-27,29,32-33H2,1,3-4H3,(H,50,56)/t36-,39+,44-,46+,47+,49+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC2=NC(=C([C@H](C2C1=O)C3=CSC=C3)C(=O)OCC)C)C4=CC=CC=C4OC
InChI: InChI=1S/C27H29NO6S/c1-5-33-26(30)21-15(3)28-19-13-18(17-9-7-8-10-20(17)32-4)23(27(31)34-6-2)25(29)24(19)22(21)16-11-12-35-14-16/h7-12,14,18,22-24H,5-6,13H2,1-4H3/t18-,22+,23-,24?/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC)SC1)C(=O)N(C)CC(=O)OC(C)(C)C
InChI: InChI=1S/C18H26N2O7S/c1-10(21)26-8-11-9-28-17-14(25-6)16(24)20(17)13(11)15(23)19(5)7-12(22)27-18(2,3)4/h14,17H,7-9H2,1-6H3/t14-,17+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=C(C4=O)C(=CC(=C5)OC)OC)C6=CC=C(C=C6)OC)OC)OC
InChI: InChI=1S/C36H34O10/c1-39-21-11-7-19(8-12-21)25-17-24(37)30-27(43-5)18-28(44-6)32(36(30)45-25)33-34(38)31-26(42-4)15-23(41-3)16-29(31)46-35(33)20-9-13-22(40-2)14-10-20/h7-16,18,25,33,35H,17H2,1-6H3/t25-,33-,35+/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C=C5)OC)O)C)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C
InChI: InChI=1S/C38H37ClN4O6S/c1-6-13-42-34(45)22-10-9-21-24(31(22)36(42)47)16-25-35(46)43(37(48)38(25,3)32(21)19-7-11-28(49-5)27(44)14-19)30-17-26(40-41(30)4)33-18(2)23-15-20(39)8-12-29(23)50-33/h7-9,11-12,14-15,17,22,24-25,31-32,44H,6,10,13,16H2,1-5H3/t22-,24+,25-,31-,32-,38+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]2[C@@H]3C[C@H]([C@H]2[C@H]([C@H]4[C@@H]1O4)OC(=O)C)C=C3
InChI: InChI=1S/C15H18O5/c1-6(16)18-12-10-8-3-4-9(5-8)11(10)13(19-7(2)17)15-14(12)20-15/h3-4,8-15H,5H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN3CCCN4C3=NCCC4)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC7=CC=CC=C7S6)C
InChI: InChI=1S/C38H47N3O3S/c1-26-8-5-16-37(2)32(15-17-38(37,44)25-41-21-7-20-40-19-6-18-39-36(40)41)30-14-12-27(22-29(42)13-11-26)23-31(30)35(43)34-24-28-9-3-4-10-33(28)45-34/h3-4,8-10,12,14,23-24,29,32,42,44H,5-7,11,13,15-22,25H2,1-2H3/t29-,32-,37-,38+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1CC2CC(C2)[C@H]1C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4-,13-12+/t17?,18-,19?,20-,21-/m0/s1