EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(OCC=C)O[C@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)COC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C)OC(=O)C
InChI: InChI=1S/C40H53N4O24P/c1-11-14-59-69(60-17-29-34(64-25(8)51)36(65-26(9)52)37(66-29)44-13-12-30(41-19(2)45)42-39(44)55)68-40(38(54)56-10)15-27(61-22(5)48)32(43-31(53)18-58-21(4)47)35(67-40)33(63-24(7)50)28(62-23(6)49)16-57-20(3)46/h11-13,27-29,32-37H,1,14-18H2,2-10H3,(H,43,53)(H,41,42,45,55)/t27-,28+,29+,32+,33+,34+,35+,36+,37+,40+,69?/m0/s1
SMILES: C[C@@H](OC(=O)C1=C(CS[C@@H]2N1C(=O)[C@H]2NC(=O)/C(=N\O)/C3=CSC(=N3)N)COC)OC(=O)C(C)(C)C
InChI: InChI=1S/C21H27N5O8S2/c1-9(34-19(30)21(2,3)4)33-18(29)14-10(6-32-5)7-35-17-13(16(28)26(14)17)24-15(27)12(25-31)11-8-36-20(22)23-11/h8-9,13,17,31H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-12-/t9-,13+,17-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](CC2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C4=CC=CC=C4
InChI: InChI=1S/C31H36O2/c1-23-19-20-28(31(2,3)26-17-11-6-12-18-26)29(21-23)33-30(32)27(25-15-9-5-10-16-25)22-24-13-7-4-8-14-24/h4-18,23,27-29H,19-22H2,1-3H3/t23-,27-,28-,29-/m1/s1
SMILES: C1=C[C@H]2[C@H]3[C@@H]([C@@H](N2N=C1)C(=O)C4=CC=C(C=C4)F)C(=O)N(C3=O)C5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C23H15F4N3O3/c24-14-8-6-12(7-9-14)20(31)19-18-17(16-5-2-10-28-30(16)19)21(32)29(22(18)33)15-4-1-3-13(11-15)23(25,26)27/h1-11,16-19H/t16-,17-,18-,19+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=C(C=CC(=C2)Br)O
InChI: InChI=1S/C17H22BrNO4/c1-10-4-3-5-14(11(10)2)19-16(21)9-23-17(22)13-8-12(18)6-7-15(13)20/h6-8,10-11,14,20H,3-5,9H2,1-2H3,(H,19,21)/t10-,11-,14-/m1/s1
SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H](C2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H](CCC1=O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)O)O)/C)O)C)OC)OC)C)\C
InChI: InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-35(51-7)38-36(52-8)22-28(6)42(50,54-38)39(47)40(48)43-17-11-10-12-31(43)41(49)53-37(26(4)13-15-32(30)44)27(5)21-29-14-16-33(45)34(46)23-29/h19,21,25-26,28-31,33-38,45-46,50H,9-18,20,22-23H2,1-8H3/b24-19+,27-21+/t25-,26+,28+,29-,30+,31-,33+,34+,35-,36-,37-,38?,42+/m0/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC(=C(C=C6)OC)C=O)OCC=C)CCCCO)CCCCO)S(=O)(=O)C7=CC=CC8=C7N=CC=C8
InChI: InChI=1S/C52H56N4O12S/c1-4-27-65-52-48(55(2)69(62,63)47-15-9-12-35-13-10-24-53-51(35)47)31-44(54-66-33-34-16-18-38(19-17-34)56(60)61)42-29-36(11-5-7-25-57)41(14-6-8-26-58)49(50(42)52)43-30-40(21-23-46(43)68-52)67-39-20-22-45(64-3)37(28-39)32-59/h4,9-10,12-13,15-24,28-30,32,36,41,48-50,57-58H,1,5-8,11,14,25-27,31,33H2,2-3H3/t36-,41+,48-,49+,50+,52+/m0/s1
SMILES: CCOC1=CC(=C(C=C1)N[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)[N+](=O)[O-]
InChI: InChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(6-16)22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12-,13+/m0/s1
SMILES: [C@H]12[C@@H]([C@H](O[C@H]1C(=O)[O-])C(=O)[O-])C(C2(F)F)(F)F
InChI: InChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)/p-2/t1-,2-,3-,4+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C54H52O13/c1-58-53-48(61-34-39-24-12-4-13-25-39)47(60-33-38-22-10-3-11-23-38)45(59-32-37-20-8-2-9-21-37)43(64-53)36-63-54-49(67-52(57)42-30-18-7-19-31-42)46(66-51(56)41-28-16-6-17-29-41)44(65-54)35-62-50(55)40-26-14-5-15-27-40/h2-31,43-49,53-54H,32-36H2,1H3/t43-,44-,45-,46-,47+,48+,49+,53+,54+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C31H22Br2Cl2N2O5/c32-14-36-28(41)30(34)13-22-19(11-12-20-23(22)27(40)37(26(20)39)17-8-6-16(33)7-9-17)24(31(30,35)29(36)42)21-10-5-15-3-1-2-4-18(15)25(21)38/h1-11,20,22-24,38H,12-14H2/t20-,22+,23-,24+,30+,31-/m0/s1
SMILES: CC1[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]2[C@@H]4O)[C@H]1[C@@H]3[C@@H]5O
InChI: InChI=1S/C12H16O2/c1-2-3-5-8-4(2)6-7(3)11(13)9(5)10(6)12(8)14/h2-14H,1H3/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m0/s1
SMILES: CCCC[C@@]12CC[C@@H](N1)[C@@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H27N/c1-2-3-15-22-16-14-19(23-22)20(17-10-6-4-7-11-17)21(22)18-12-8-5-9-13-18/h4-13,19-21,23H,2-3,14-16H2,1H3/t19-,20+,21-,22+/m1/s1
SMILES: C1CN2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)CN)C(=O)NC4CC4
InChI: InChI=1S/C15H24N6O/c16-6-12-7-21(19-18-12)8-13-5-10-3-4-20(13)9-14(10)15(22)17-11-1-2-11/h7,10-11,13-14H,1-6,8-9,16H2,(H,17,22)/t10-,13-,14+/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)OCC3=CC=CC=C3)N)O)O[C@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C20H23NO5/c21-16-17(22)18-15(12-24-19(26-18)14-9-5-2-6-10-14)25-20(16)23-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12,21H2/t15-,16-,17+,18-,19+,20+/m1/s1
SMILES: CCOC(=O)[C@H](C)OC(=O)[C@H]1[C@H]2C3=CC4=C(C=C3[C@@]([C@@H]1C(=O)O[C@@H](C)C(=O)OCC)(OC2=O)C5=CC(=C(C(=C5)OC)OC)OC)OCO4
InChI: InChI=1S/C33H36O15/c1-8-42-28(34)15(3)46-30(36)25-24-18-12-20-21(45-14-44-20)13-19(18)33(48-31(24)37,26(25)32(38)47-16(4)29(35)43-9-2)17-10-22(39-5)27(41-7)23(11-17)40-6/h10-13,15-16,24-26H,8-9,14H2,1-7H3/t15-,16-,24+,25-,26-,33-/m0/s1
SMILES: CS(=O)(=O)O[C@@H]1[C@H](O[C@@H]2[C@H]1OC3=NC(=O)C=CN23)CO
InChI: InChI=1S/C10H12N2O7S/c1-20(15,16)19-7-5(4-13)17-9-8(7)18-10-11-6(14)2-3-12(9)10/h2-3,5,7-9,13H,4H2,1H3/t5-,7-,8+,9-/m1/s1
SMILES: CCC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)NC(=C2C#N)SCC3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)/t19-,20-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C32H31N5O6S2/c1-21-29(20-44-32-33-35-36-37(32)26-14-16-27(39)17-15-26)42-31(43-30(21)23-12-10-22(19-38)11-13-23)24-6-5-7-25(18-24)34-45(40,41)28-8-3-2-4-9-28/h2-18,21,29-31,34,38-39H,19-20H2,1H3/t21-,29+,30+,31+/m0/s1
SMILES: COC1=CC(=CC2=C1N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)F)[N+](=O)[O-]
InChI: InChI=1S/C19H17FN2O3/c1-25-17-10-13(22(23)24)9-16-14-3-2-4-15(14)18(21-19(16)17)11-5-7-12(20)8-6-11/h2-3,5-10,14-15,18,21H,4H2,1H3/t14-,15-,18-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3(CC[C@@H]([C@](C3[C@H]4[C@@](C2(C)C)(CC1=O)OC(=O)O4)(COC(=O)[C@H]([C@@H](C5=CC=CC=C5)O)O)O)O)C)OC(=O)C
InChI: InChI=1S/C32H38O13/c1-15-18(34)13-32-26(44-28(40)45-32)24-30(5,25(38)23(43-16(2)33)20(15)29(32,3)4)12-11-19(35)31(24,41)14-42-27(39)22(37)21(36)17-9-7-6-8-10-17/h6-10,19,21-24,26,35-37,41H,11-14H2,1-5H3/t19-,21+,22-,23+,24?,26-,30+,31-,32+/m0/s1
SMILES: CC1=C(C2=CC=CC=C2N1)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C19H22N2O2/c1-12-13(14-6-4-5-9-17(14)20-12)10-11-21-18(22)15-7-2-3-8-16(15)19(21)23/h4-6,9,15-16,20H,2-3,7-8,10-11H2,1H3/t15-,16-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)SC5=NN6C=CN=C6C=C5
InChI: InChI=1S/C29H25N5O5S2/c1-38-20-9-7-19(8-10-20)16-39-29(37)26-21(41-24-12-11-22-30-13-14-33(22)32-24)17-40-28-25(27(36)34(26)28)31-23(35)15-18-5-3-2-4-6-18/h2-14,25,28H,15-17H2,1H3,(H,31,35)/t25-,28-/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](/C(=N/OC)/[C@@H]([C@](C[C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC=C(S4)C5=CC=CC=N5)C)C)NC(=O)O2)C
InChI: InChI=1S/C43H60N4O10S/c1-12-34-43(8)38(45-41(51)57-43)26(4)35(46-52-11)28(6)42(7,53-21-15-16-29-18-19-33(58-29)30-17-13-14-20-44-30)23-32(25(3)36(48)27(5)39(50)56-34)55-40-37(49)31(47(9)10)22-24(2)54-40/h13-14,17-20,24-28,31-32,34,37-38,40,49H,12,21-23H2,1-11H3,(H,45,51)/b46-35-/t24-,25-,26+,27-,28+,31+,32+,34-,37-,38?,40?,42-,43-/m1/s1
SMILES: CC1=CC(=C(C=C1)C)N2C(=O)[C@@H]3[C@H](C2=O)NN=C3C(=O)OC
InChI: InChI=1S/C15H15N3O4/c1-7-4-5-8(2)9(6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3/t10-,11-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]3[C@@H](C(=N2)C(=O)OC)C(=O)N(C3=O)C4=CC=CC=C4OC
InChI: InChI=1S/C21H19N3O6/c1-28-13-10-8-12(9-11-13)24-18-16(17(22-24)21(27)30-3)19(25)23(20(18)26)14-6-4-5-7-15(14)29-2/h4-11,16,18H,1-3H3/t16-,18-/m1/s1
SMILES: C1[C@@H]([C@H](OC1N2C=C3C=C(OC3=NC2=O)CCCCCCCCCOCCCCCl)CO)O
InChI: InChI=1S/C24H37ClN2O6/c25-11-7-9-13-31-12-8-5-3-1-2-4-6-10-19-14-18-16-27(24(30)26-23(18)32-19)22-15-20(29)21(17-28)33-22/h14,16,20-22,28-29H,1-13,15,17H2/t20-,21+,22?/m0/s1
SMILES: CC(C)[14C@@H]([14C](=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O)N
InChI: InChI=1S/C15H26N2O3S/c1-9(2)12(16)13(18)17-11-7-10-5-6-15(11,14(10,3)4)8-21(17,19)20/h9-12H,5-8,16H2,1-4H3/t10-,11-,12+,15-/m1/s1/i12+2,13+2
SMILES: CN(C)C1=CC=C(C=C1)CNC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C20H31N3O/c1-22(2)19-9-7-16(8-10-19)13-21-20(24)15-23-12-11-17-5-3-4-6-18(17)14-23/h7-10,17-18H,3-6,11-15H2,1-2H3,(H,21,24)/p+1/t17-,18-/m1/s1
SMILES: CC1=NC2=CC=CC=C2C(=C1C(=O)C)NCC3=CC(=CC=C3)C#C[C@]4(CC[C@]5(C(C4)C[C@H](C6C5C[C@@H]([C@]7(C6CC[C@@H]7[C@H](C)CCC(=O)O)C)O)O)C)O
InChI: InChI=1S/C45H56N2O6/c1-26(13-16-39(51)52)33-14-15-34-41-35(23-38(50)44(33,34)5)43(4)19-20-45(53,24-31(43)22-37(41)49)18-17-29-9-8-10-30(21-29)25-46-42-32-11-6-7-12-36(32)47-27(2)40(42)28(3)48/h6-12,21,26,31,33-35,37-38,41,49-50,53H,13-16,19-20,22-25H2,1-5H3,(H,46,47)(H,51,52)/t26-,31?,33-,34?,35?,37-,38+,41?,43+,44-,45-/m1/s1
SMILES: CCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=CC(=C3)C
InChI: InChI=1S/C15H18N2O3S2/c1-3-14(18)16-15-17(11-6-4-5-10(2)7-11)12-8-22(19,20)9-13(12)21-15/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCN(CC6)C7=CC=CC=C7O)O)C(=C5)C(=O)C8=CC=CC=C8C9=CC=CC=C9)O)C
InChI: InChI=1S/C45H52N2O4/c1-41-19-16-32(48)28-43(41)22-23-45(35(29-43)40(50)34-13-7-6-12-33(34)31-10-4-3-5-11-31)38(41)17-20-42(2)39(45)18-21-44(42,51)30-46-24-26-47(27-25-46)36-14-8-9-15-37(36)49/h3-15,22-23,29,32,38-39,48-49,51H,16-21,24-28,30H2,1-2H3/t32?,38-,39-,41-,42+,43+,44-,45-/m1/s1
SMILES: C[C@H]1C=C/C(=C/[C@H](C)CO)/[C@@H]([C@H]1CC[C@@H]2C[C@@H](OC(O2)(C)C)CCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C(=O)OC
InChI: InChI=1S/C39H56O6Si/c1-28(27-40)25-30-20-19-29(2)35(36(30)37(41)42-8)22-21-31-26-32(45-39(6,7)44-31)23-24-43-46(38(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,25,28-29,31-32,35-36,40H,21-24,26-27H2,1-8H3/b30-25-/t28-,29-,31+,32-,35-,36-/m0/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)OCCSC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C57H69FN2O10S/c1-2-30-68-57-52(60(39-41-22-24-44(58)25-23-41)56(63)67-33-32-64-40-42-15-5-3-6-16-42)38-50(59-70-53-21-11-14-31-66-53)48-36-43(17-9-12-28-61)47(20-10-13-29-62)54(55(48)57)49-37-45(26-27-51(49)69-57)65-34-35-71-46-18-7-4-8-19-46/h2-8,15-16,18-19,22-27,36-37,43,47,52-55,61-62H,1,9-14,17,20-21,28-35,38-40H2/t43-,47+,52-,53?,54+,55+,57+/m0/s1
SMILES: CN1C(=CC(=N1)C2=CC3=C(C[C@H]4CC[C@@H](C3)[C@@]45CN(S(=O)(=O)N5)CC=C)C=C2)C6=CC=C(C=C6)F
InChI: InChI=1S/C27H29FN4O2S/c1-3-12-32-17-27(30-35(32,33)34)22-8-9-23(27)15-21-13-20(5-4-19(21)14-22)25-16-26(31(2)29-25)18-6-10-24(28)11-7-18/h3-7,10-11,13,16,22-23,30H,1,8-9,12,14-15,17H2,2H3/t22-,23+,27-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(S2)Cl
InChI: InChI=1S/C15H20ClNO3S/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10-,11-/m1/s1
SMILES: C[C@]1(CC2=C([C@@H]([C@H]1C(=O)OC)C3=CC(=C(C=C3)OC)OC)C(=O)NN2)O
InChI: InChI=1S/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15-,18+/m0/s1
SMILES: C[C@H]1CN(CCN1C2=CC=CC(=C2)C)C[C@H]3[C@H]4C[C@@H]5C(=C)CCC[C@]5(C[C@@H]4OC3=O)C
InChI: InChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/t20-,22+,23-,24+,25-,27-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)OC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H22N2O7/c1-12-4-2-3-7-21(12)19(27)23(20(28)22-21)10-18(26)29-11-13-8-17(25)30-16-9-14(24)5-6-15(13)16/h5-6,8-9,12,24H,2-4,7,10-11H2,1H3,(H,22,28)/t12-,21+/m1/s1
SMILES: C[C@@H]1[C@@H](NC(=O)N1)CCCCCC(=O)NC2=CC(=C(C(=C2)C)OC)C
InChI: InChI=1S/C19H29N3O3/c1-12-10-15(11-13(2)18(12)25-4)21-17(23)9-7-5-6-8-16-14(3)20-19(24)22-16/h10-11,14,16H,5-9H2,1-4H3,(H,21,23)(H2,20,22,24)/t14-,16+/m1/s1
SMILES: CC(C)N(C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)CO)C(C)C
InChI: InChI=1S/C17H28N4O4/c1-11(2)21(12(3)4)10-18-15-5-6-20(17(24)19-15)16-7-13(8-22)14(9-23)25-16/h5-6,10-14,16,22-23H,7-9H2,1-4H3/t13-,14-,16-/m1/s1
SMILES: C[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=CC=CC=C5OC
InChI: InChI=1S/C25H23NO2/c1-15-22-16-9-3-5-11-18(16)24(19-12-6-4-10-17(19)22)23(15)25(27)26-20-13-7-8-14-21(20)28-2/h3-15,22-24H,1-2H3,(H,26,27)/t15-,22?,23-,24?/m0/s1
SMILES: CCCC1=C(C=C2CCC3=C(C2=C1)CC[C@]4([C@]35C[C@H]5CC4=O)C)O
InChI: InChI=1S/C22H26O2/c1-3-4-14-9-17-13(10-19(14)23)5-6-18-16(17)7-8-21(2)20(24)11-15-12-22(15,18)21/h9-10,15,23H,3-8,11-12H2,1-2H3/t15-,21-,22+/m1/s1
SMILES: C[C@]12CC[C@]3(C1)[C@@H](CC(=O)C=C3CCCC4OCCO4)C=C2
InChI: InChI=1S/C19H26O3/c1-18-6-5-15-12-16(20)11-14(19(15,13-18)8-7-18)3-2-4-17-21-9-10-22-17/h5-6,11,15,17H,2-4,7-10,12-13H2,1H3/t15-,18+,19-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)F)F
InChI: InChI=1S/C19H27F2N3O3S/c1-14-4-2-3-5-17(14)22-19(25)13-23-8-10-24(11-9-23)28(26,27)18-7-6-15(20)12-16(18)21/h6-7,12,14,17H,2-5,8-11,13H2,1H3,(H,22,25)/p+1/t14-,17-/m0/s1
SMILES: CC(C1=C/C(=C/N[C@H]2[C@@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C)(C)C.[Al]Cl
InChI: InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1/b23-21-,24-22-;;/t29-,30-;;/m1../s1
SMILES: CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(=O)COC(=O)CCN4C(=O)[C@@H]5CC=CC[C@H]5C4=O
InChI: InChI=1S/C28H26N2O5/c1-29-22-14-8-7-13-21(22)25(26(29)18-9-3-2-4-10-18)23(31)17-35-24(32)15-16-30-27(33)19-11-5-6-12-20(19)28(30)34/h2-10,13-14,19-20H,11-12,15-17H2,1H3/t19-,20-/m1/s1
SMILES: C1CN2C[C@@H]([C@@H]1C[C@@H]2CN3C=C(N=N3)COC4=CC=CC=C4)C(=O)NC5=CC(=CC=C5)O
InChI: InChI=1S/C24H27N5O3/c30-21-6-4-5-18(12-21)25-24(31)23-15-28-10-9-17(23)11-20(28)14-29-13-19(26-27-29)16-32-22-7-2-1-3-8-22/h1-8,12-13,17,20,23,30H,9-11,14-16H2,(H,25,31)/t17-,20+,23-/m0/s1
SMILES: CC(C(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C22H30O3/c1-13(23)20(25)19-7-6-17-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)3/h7,12-13,16-18,23H,4-6,8-11H2,1-3H3/t13?,16-,17-,18-,21-,22-/m0/s1
SMILES: C1C[C@@H]2[C@@H]3[C@@H]([C@H](N2C1)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N(C3=O)C6=CC=CC=C6
InChI: InChI=1S/C28H26N2O2/c31-27-24-22-17-10-18-29(22)26(25(24)28(32)30(27)21-15-8-3-9-16-21)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-26H,10,17-18H2/t22-,24-,25+,26-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)C[C@@H]1CC[C@H]([C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI: InChI=1S/C27H41N3O7/c1-16(2)22(25(34)36-6)29-21(32)15-18-12-13-20(31)23(18)30-24(33)19(14-17-10-8-7-9-11-17)28-26(35)37-27(3,4)5/h7-11,16,18-20,22-23,31H,12-15H2,1-6H3,(H,28,35)(H,29,32)(H,30,33)/t18-,19-,20+,22-,23+/m0/s1
SMILES: CCCN(C)[C@H]1C[C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C3=C(C[C@]2(O3)C)C)C)O)(C)O)CC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)C
InChI: InChI=1S/C39H69NO12/c1-14-16-40(12)26-17-21(4)47-36(29(26)41)51-34-23(6)31(50-28-19-37(9,46-13)33(43)25(8)48-28)24(7)35(44)49-27(15-2)39(11,45)32(42)22(5)30-20(3)18-38(34,10)52-30/h21-29,31-34,36,41-43,45H,14-19H2,1-13H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
SMILES: C[C@@H](/C=C/[C@H](C)C(C)C)[C@@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@@H](CCC3=C)O)C
InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12?,24-13?/t20-,22-,25+,26-,27-,28+/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC[C@@H](OC3)C4=COC=C4)CCC[C@H]2O)C
InChI: InChI=1S/C24H36O3/c1-17-9-12-24(3)21(5-4-6-22(24)25)23(17,2)13-10-18-7-8-20(27-15-18)19-11-14-26-16-19/h7,11,14,16-17,20-22,25H,4-6,8-10,12-13,15H2,1-3H3/t17-,20+,21+,22+,23-,24+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C3=C(C[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC[C@@H]6O)C)C)C=C7C2=NC(=O)N(C7=O)C
InChI: InChI=1S/C32H39N3O3/c1-18-5-8-21(9-6-18)35-26-16-20-7-10-22-24-11-12-27(36)31(24,2)14-13-25(22)32(20,3)17-19(26)15-23-28(35)33-30(38)34(4)29(23)37/h5-6,8-9,15,20,22,24-25,27,36H,7,10-14,16-17H2,1-4H3/t20-,22-,24-,25-,27-,31-,32-/m0/s1
SMILES: C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C#N
InChI: InChI=1S/C19H19N3/c1-2-12-11-22-8-7-19-15-5-3-4-6-16(15)21-18(19)14(10-20)13(12)9-17(19)22/h2-6,13,17,21H,7-9,11H2,1H3/b12-2-/t13-,17-,19+/m0/s1
SMILES: CCOC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5[N+](=O)[O-])OC)OC
InChI: InChI=1S/C27H25N3O8/c1-4-37-20-13-9-8-12-18(20)28-26(31)23-24(17-14-21(35-2)22(36-3)15-19(17)30(33)34)29(38-25(23)27(28)32)16-10-6-5-7-11-16/h5-15,23-25H,4H2,1-3H3/t23-,24-,25+/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1CC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]([C@H]1OC(=O)/C(=C\C)/C)C)C
InChI: InChI=1S/C25H34O5/c1-9-15(5)23(27)29-21-12-18-11-20(26)19(14(3)4)13-25(18,8)17(7)22(21)30-24(28)16(6)10-2/h9-11,17,21-22H,12-13H2,1-8H3/b15-9-,16-10-/t17-,21-,22+,25+/m0/s1
SMILES: C1CC[C@@H]2C[C@H](CC[C@@H]2C1)NC(=O)CCN3C(=O)OC(=N3)C4=CC=CS4
InChI: InChI=1S/C19H25N3O3S/c23-17(20-15-8-7-13-4-1-2-5-14(13)12-15)9-10-22-19(24)25-18(21-22)16-6-3-11-26-16/h3,6,11,13-15H,1-2,4-5,7-10,12H2,(H,20,23)/t13-,14+,15-/m0/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)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSC6=NN=NN6C7=CC=CC=C7
InChI: InChI=1S/C39H36N6O5S/c1-26-35(25-51-39-42-43-44-45(39)32-11-4-2-5-12-32)49-37(50-36(26)28-17-15-27(24-46)16-18-28)29-9-8-10-31(23-29)41-38(47)40-30-19-21-34(22-20-30)48-33-13-6-3-7-14-33/h2-23,26,35-37,46H,24-25H2,1H3,(H2,40,41,47)/t26-,35+,36+,37+/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=C4CNC(=O)C5=CC=CC=C5)CSC6=NN=C(S6)C
InChI: InChI=1S/C36H35N3O4S2/c1-23-32(22-44-36-39-38-24(2)45-36)42-35(43-33(23)27-14-12-25(21-40)13-15-27)29-18-16-26(17-19-29)31-11-7-6-10-30(31)20-37-34(41)28-8-4-3-5-9-28/h3-19,23,32-33,35,40H,20-22H2,1-2H3,(H,37,41)/t23-,32+,33+,35+/m0/s1
SMILES: CC[C@@H]1[C@@H]([C@H]2C3=C(CCN1O2)C4=CC=CC=C4N3C)C(=O)O
InChI: InChI=1S/C17H20N2O3/c1-3-12-14(17(20)21)16-15-11(8-9-19(12)22-16)10-6-4-5-7-13(10)18(15)2/h4-7,12,14,16H,3,8-9H2,1-2H3,(H,20,21)/t12-,14+,16+/m1/s1
SMILES: CC1=CC=C(C=C1)S[C@]23[C@@H]4C[C@H]([C@H]2[C@H](C(=O)O3)Cl)C=C4
InChI: InChI=1S/C16H15ClO2S/c1-9-2-6-12(7-3-9)20-16-11-5-4-10(8-11)13(16)14(17)15(18)19-16/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13+,14-,16-/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)N4C(=O)C5=CC=CC=C5C4=O)CN6CCC7(CC6)C(=O)NCN7C8=CC=CC=C8
InChI: InChI=1S/C40H40N4O6/c1-26-34(23-42-21-19-40(20-22-42)39(48)41-25-43(40)30-7-3-2-4-8-30)49-38(50-35(26)28-13-11-27(24-45)12-14-28)29-15-17-31(18-16-29)44-36(46)32-9-5-6-10-33(32)37(44)47/h2-18,26,34-35,38,45H,19-25H2,1H3,(H,41,48)/t26-,34+,35+,38+/m0/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)NCC4=CC=CC=C4)CSC5=CC=CC=C5
InChI: InChI=1S/C33H34N2O4S/c1-23-30(22-40-29-13-6-3-7-14-29)38-32(39-31(23)26-17-15-25(21-36)16-18-26)27-11-8-12-28(19-27)35-33(37)34-20-24-9-4-2-5-10-24/h2-19,23,30-32,36H,20-22H2,1H3,(H2,34,35,37)/t23-,30+,31+,32+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@]([C@@H](O1)C=O)(C)[N+](=O)[O-])OC
InChI: InChI=1S/C8H13NO5/c1-5-7(13-3)8(2,9(11)12)6(4-10)14-5/h4-7H,1-3H3/t5-,6-,7-,8-/m0/s1
SMILES: COC(=O)C1=NO[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C13H9FN2O5/c1-20-13(19)9-8-10(21-15-9)12(18)16(11(8)17)7-4-2-6(14)3-5-7/h2-5,8,10H,1H3/t8-,10+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2N3C(=O)[C@H]4[C@H]5C[C@@H]([C@@H]4C3=O)[C@@H]([C@@H]5Br)Br
InChI: InChI=1S/C25H21Br2NO5/c1-12-6-8-13(9-7-12)18(29)11-33-25(32)14-4-2-3-5-17(14)28-23(30)19-15-10-16(20(19)24(28)31)22(27)21(15)26/h2-9,15-16,19-22H,10-11H2,1H3/t15-,16+,19-,20-,21-,22+/m0/s1
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CO[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C24H38O5/c1-14(28-15(2)25)19-6-7-20-18-13-27-22-12-17(29-16(3)26)8-10-24(22,5)21(18)9-11-23(19,20)4/h14,17-22H,6-13H2,1-5H3/t14-,17+,18+,19-,20+,21+,22-,23-,24-/m1/s1
SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)CCCCCC(=O)OC)O
InChI: InChI=1S/C34H41NO13/c1-4-34(45)14-19(48-22-13-17(28(39)15(2)47-22)35-20(37)11-6-5-7-12-21(38)46-3)24-27(33(34)44)32(43)25-26(31(24)42)30(41)23-16(29(25)40)9-8-10-18(23)36/h8-10,15,17,19,22,28,33,36,39,42-45H,4-7,11-14H2,1-3H3,(H,35,37)/t15-,17-,19-,22-,28+,33+,34+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC(=O)C=C2C3=C1N(C4=CC=CC=C43)C
InChI: InChI=1S/C21H27NO2Si/c1-21(2,3)25(5,6)24-20-16-12-13(23)11-15(16)18-14-9-7-8-10-17(14)22(4)19(18)20/h7-11,16,20H,12H2,1-6H3/t16-,20+/m0/s1
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)N2C[C@H]([C@H](CN(C2=O)[C@@H](CC3=CC=CC=C3)C(=O)OC)O)O
InChI: InChI=1S/C25H30N2O7/c1-33-23(30)19(13-17-9-5-3-6-10-17)26-15-21(28)22(29)16-27(25(26)32)20(24(31)34-2)14-18-11-7-4-8-12-18/h3-12,19-22,28-29H,13-16H2,1-2H3/t19-,20-,21-,22+/m0/s1
SMILES: CC1=C(C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)/C=C/C5=CC(=CS5)OC)C(=O)OC
InChI: InChI=1S/C22H20N2O5S/c1-11-18(21(27)29-3)19-20(23-11)15(25)7-16-22(19)8-12(22)9-24(16)17(26)5-4-14-6-13(28-2)10-30-14/h4-7,10,12,23H,8-9H2,1-3H3/b5-4+/t12-,22+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)SC2=NN=C(S2)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H21N3O9S2/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)13(27-9(4)23)14(28-10)29-16-19-18-15(17)30-16/h10-14H,5H2,1-4H3,(H2,17,18)/t10-,11-,12+,13-,14+/m0/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2[C@@H]3CCCC[C@@]3(CCN2CC(=O)NC4CCCCC4)O)OC
InChI: InChI=1S/C25H38N2O4/c1-30-19-11-12-20(22(16-19)31-2)24-21-10-6-7-13-25(21,29)14-15-27(24)17-23(28)26-18-8-4-3-5-9-18/h11-12,16,18,21,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t21-,24-,25-/m0/s1
SMILES: CC(=C)[C@@H]1[C@H](CC[C@H]([C@H]1O)OCC2=CC=C(C=C2)OC)OCC3=CC=C(C=C3)OC
InChI: InChI=1S/C25H32O5/c1-17(2)24-22(29-15-18-5-9-20(27-3)10-6-18)13-14-23(25(24)26)30-16-19-7-11-21(28-4)12-8-19/h5-12,22-26H,1,13-16H2,2-4H3/t22-,23+,24+,25+/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)SCCC#N)O)O
InChI: InChI=1S/C33H33N3O7S/c1-40-25-13-9-23(10-14-25)33(22-7-4-3-5-8-22,24-11-15-26(41-2)16-12-24)42-21-27-29(37)30(38)31(43-27)36-19-17-28(35-32(36)39)44-20-6-18-34/h3-5,7-17,19,27,29-31,37-38H,6,20-21H2,1-2H3/t27-,29-,30-,31-/m1/s1
SMILES: CC(C)[C@H]1C2=C(CC[C@]1(CCNCCCC3=NC4=CC=CC=C4N3)OC(=O)C5CCC5)C=C(C=C2)F
InChI: InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-7-5-8-21)16-18-32-17-6-11-27-33-25-9-3-4-10-26(25)34-27/h3-4,9-10,12-13,19-21,28,32H,5-8,11,14-18H2,1-2H3,(H,33,34)/t28-,30+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CCCS(=O)(=O)C4)O
InChI: InChI=1S/C30H45N3O5S/c1-30(2,3)32-29(36)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-28(35)24-14-9-15-39(37,38)20-24/h4-6,10-11,14,22-23,25-27,34H,7-9,12-13,15-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,25-,26-,27+/m0/s1
SMILES: C1=CC=C(C(=C1)/C(=C\2/C=CC(=[OH+])C(=C2)Cl)/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)Cl)S(=O)(=O)[O-]
InChI: InChI=1S/C25H22Cl2O10S/c26-15-9-12(5-7-17(15)29)21(14-3-1-2-4-20(14)38(33,34)35)13-6-8-18(16(27)10-13)36-25-24(32)23(31)22(30)19(11-28)37-25/h1-10,19,22-25,28,30-32H,11H2,(H,33,34,35)/b21-12-/t19-,22+,23+,24-,25-/m1/s1
SMILES: CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChI: InChI=1S/C9H16N2O4S/c1-11(2)9-10-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C[C@@H]3C[C@H]4C[C@@H]3C=C4
InChI: InChI=1S/C19H26N2O2S/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16/h2-7,16-18H,8-14H2,1H3/t16-,17+,18+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)NC(=O)C3=CC=CC=C3Cl
InChI: InChI=1S/C15H15ClN2O3/c16-12-8-4-3-7-11(12)13(19)17-18-14(20)9-5-1-2-6-10(9)15(18)21/h3-4,7-10H,1-2,5-6H2,(H,17,19)/t9-,10+