EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C=CC=N5)NC4=O
InChI: InChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-17(14)15)10-11-26-21(27)20-18(24-22(26)28)5-3-9-23-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,24,28)/t14-,17+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(O6)C=CC=N8
InChI: InChI=1S/C25H24N2O4/c28-16-6-5-14-10-18-25(29)11-15-20-17(2-1-8-26-20)30-21(15)23-24(25,19(14)22(16)31-23)7-9-27(18)12-13-3-4-13/h1-2,5-6,8,13,18,23,28-29H,3-4,7,9-12H2/t18?,23-,24-,25+/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CCC3C2CC[C@]\4(C3CC/C4=N\OC)C)O[Si](C)(C)C
InChI: InChI=1S/C23H41NO2Si/c1-22-13-11-17(26-27(4,5)6)15-16(22)7-8-18-19-9-10-21(24-25-3)23(19,2)14-12-20(18)22/h16-20H,7-15H2,1-6H3/b24-21+/t16-,17+,18?,19?,20?,22-,23-/m0/s1
SMILES: CC(=O)ON(CC1=CC=CC=C1)[C@@H]([C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)C(=O)OC
InChI: InChI=1S/C23H31NO9/c1-13(25)33-24(12-14-10-8-7-9-11-14)15(20(26)27-6)16-17-18(30-22(2,3)29-17)19-21(28-16)32-23(4,5)31-19/h7-11,15-19,21H,12H2,1-6H3/t15-,16+,17-,18-,19+,21+/m0/s1
SMILES: C[C@]12CCC(=O)C(C1C[C@@H](C3=C[C@@](CC(=O)[C@@]23O)(C)C=C)O)(C)C
InChI: InChI=1S/C20H28O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6,10,13-14,21,24H,1,7-9,11H2,2-5H3/t13-,14?,18+,19-,20+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OC2=CC=CC=C2NC(=O)C)CO)O)O
InChI: InChI=1S/C16H22N2O7/c1-8(20)17-10-5-3-4-6-11(10)24-16-13(18-9(2)21)15(23)14(22)12(7-19)25-16/h3-6,12-16,19,22-23H,7H2,1-2H3,(H,17,20)(H,18,21)/t12-,13+,14+,15-,16-/m0/s1
SMILES: CC(C)(C)C(=O)CN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)F
InChI: InChI=1S/C15H21FN2O6/c1-15(2,3)11(21)6-18-13(22)8(16)5-17(14(18)23)12-4-9(20)10(7-19)24-12/h5,9-10,12,19-20H,4,6-7H2,1-3H3/t9-,10+,12+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC=C(C=C3)C)OCCCCCCN=[N+]=[N-])C(=O)OC)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C37H41N3O10/c1-23-9-15-26(16-10-23)33(41)47-29-30(48-34(42)27-17-11-24(2)12-18-27)32(49-35(43)28-19-13-25(3)14-20-28)37(50-31(29)36(44)45-4)46-22-8-6-5-7-21-39-40-38/h9-20,29-32,37H,5-8,21-22H2,1-4H3/t29-,30-,31-,32+,37+/m0/s1
SMILES: CC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2/C=C\C#CC3=CC=CC=C3)C4=C5C=C(C=CC5=NC=C4)OC
InChI: InChI=1S/C30H30N2O3/c1-21(33)35-30(26-14-16-31-28-13-12-25(34-2)19-27(26)28)29-18-23-15-17-32(29)20-24(23)11-7-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-14,16,19,23-24,29-30H,15,17-18,20H2,1-2H3/b11-7-/t23-,24-,29+,30-/m0/s1
SMILES: COC1=CC(=CC2=C1OCO2)[C@@H]3[C@@H]4[C@@H](CC5=CC(=C(C=C35)OC)OC)COC4=O
InChI: InChI=1S/C22H22O7/c1-24-15-5-11-4-13-9-27-22(23)20(13)19(14(11)8-16(15)25-2)12-6-17(26-3)21-18(7-12)28-10-29-21/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20-/m0/s1
SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CC4[C@H]5[C@@H](O5)C(C3)[N+]4(C)C.C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCN4CCN(CC4)C(=O)[C@@H]5CCC(=O)O5.[Br-]
InChI: InChI=1S/C28H28ClFN6O5.C24H28NO3.BrH/c1-2-25(37)34-22-14-18-21(31-16-32-27(18)33-17-3-4-20(30)19(29)13-17)15-24(22)40-12-11-35-7-9-36(10-8-35)28(39)23-5-6-26(38)41-23;1-24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)23(26)27-18-14-19-21-22(28-21)20(15-18)25(19,2)3;/h2-4,13-16,23H,1,5-12H2,(H,34,37)(H,31,32,33);4-13,18-22H,14-15H2,1-3H3;1H/q;+1;/p-1/t23-;18?,19?,20?,21-,22-;/m00./s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=CC(=CC=C3)F
InChI: InChI=1S/C17H20FNO3/c18-14-2-1-3-15(9-14)19-16(20)10-22-17(21)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2,(H,19,20)/t11-,12+,13+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]2[C@H](CN[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)C)(OCC(=C)CO2)C)C)C)(C)O
InChI: InChI=1S/C35H62N2O10/c1-13-27-35(10,41)30-20(3)16-36-21(4)15-34(9,43-18-19(2)17-42-30)31(23(6)28(39)24(7)32(40)46-27)47-33-29(45-25(8)38)26(37(11)12)14-22(5)44-33/h20-24,26-31,33,36,39,41H,2,13-18H2,1,3-12H3/t20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+,33-,34+,35+/m0/s1
SMILES: CC1=CC=C(C=C1)N=C2N=C(N(C(=NC(C)(C)C)S2)C3=CC=C(C=C3)Cl)SC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C54H47ClN4O9S2/c1-34-25-29-40(30-26-34)56-51-57-52(59(41-31-27-39(55)28-32-41)53(70-51)58-54(2,3)4)69-50-45(68-49(63)38-23-15-8-16-24-38)44(67-48(62)37-21-13-7-14-22-37)43(66-47(61)36-19-11-6-12-20-36)42(65-50)33-64-46(60)35-17-9-5-10-18-35/h5-32,42-45,50H,33H2,1-4H3/t42-,43-,44+,45-,50?/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CCN(C[C@H]2O)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H25NO6S/c1-16-7-9-19(10-8-16)29(25,26)28-15-18-11-12-22(13-20(18)23)21(24)27-14-17-5-3-2-4-6-17/h2-10,18,20,23H,11-15H2,1H3/t18-,20-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C
InChI: InChI=1S/C17H18N2O3S/c1-11-8-15(11)16(21)22-9-13-10-23-17(18-13)19(12(2)20)14-6-4-3-5-7-14/h3-7,10-11,15H,8-9H2,1-2H3/t11-,15-/m1/s1
SMILES: CCCCCN1C(=O)[C@]2(CC3=C(N=C4C=CC=CN4C3=O)N([C@@H]2C)CC)C(=O)NC1=O
InChI: InChI=1S/C22H27N5O4/c1-4-6-8-12-27-20(30)22(19(29)24-21(27)31)13-15-17(25(5-2)14(22)3)23-16-10-7-9-11-26(16)18(15)28/h7,9-11,14H,4-6,8,12-13H2,1-3H3,(H,24,29,31)/t14-,22+/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C17H22ClN3O3/c1-24-15-7-6-10(18)8-13(15)20-16(22)9-14-17(23)21-12-5-3-2-4-11(12)19-14/h6-8,11-12,14,19H,2-5,9H2,1H3,(H,20,22)(H,21,23)/p+1/t11-,12-,14+/m0/s1
SMILES: C1CCN2C[C@@H]3C[C@H]([C@H]2C1)C(N4[C@H]3CCCC4)CC5=CC(=CC=C5)O
InChI: InChI=1S/C22H32N2O/c25-18-7-5-6-16(12-18)13-22-19-14-17(20-8-2-4-11-24(20)22)15-23-10-3-1-9-21(19)23/h5-7,12,17,19-22,25H,1-4,8-11,13-15H2/t17-,19+,20-,21+,22?/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CCl)OC(=O)COC)C)O
InChI: InChI=1S/C24H33ClO6/c1-22-8-6-15(26)10-14(22)4-5-16-17-7-9-24(19(28)12-25,31-20(29)13-30-3)23(17,2)11-18(27)21(16)22/h10,16-18,21,27H,4-9,11-13H2,1-3H3/t16-,17-,18-,21+,22-,23-,24-/m0/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@H]([C@H]1C(=O)OC(C)(C)C)C2=CC=C(C=C2)F)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C23H31FO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17-,18+,23+/m1/s1
SMILES: CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI: InChI=1S/C20H30N2O4/c1-22-9-8-13-6-5-7-16(15(13)12-22)21-20(23)14-10-17(24-2)19(26-4)18(11-14)25-3/h10-11,13,15-16H,5-9,12H2,1-4H3,(H,21,23)/t13-,15+,16?/m1/s1
SMILES: CC[C@H]\1CCC2[C@@H]([C@H](C(C3(O2)CCC(C(O3)CC(CC)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@@H]([C@@H](C(=O)[C@]([C@@H]([C@@H](C/C=C\C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI: InChI=1S/C46H76O11/c1-12-34-18-16-14-15-17-28(5)43(52)45(11,54)44(53)32(9)41(51)31(8)40(50)30(7)39(49)27(4)19-22-38(48)55-42-29(6)36(21-20-34)56-46(33(42)10)24-23-26(3)37(57-46)25-35(47)13-2/h14-16,18-19,22,26-37,39,41-43,47,49,51-52,54H,12-13,17,20-21,23-25H2,1-11H3/b15-14-,18-16-,22-19+/t26?,27-,28+,29-,30-,31-,32-,33?,34+,35?,36?,37?,39+,41-,42+,43+,45+,46?/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC(=C3)C#N)NC4=NC=CC(=N4)C5=CC=CC=C5
InChI: InChI=1S/C24H21N5O4/c25-12-15-5-4-8-17(11-15)27-24(30)33-20-14-32-21-19(13-31-22(20)21)29-23-26-10-9-18(28-23)16-6-2-1-3-7-16/h1-11,19-22H,13-14H2,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CCC4[C@]3(CC[C@]56[C@@H]4[C@@H]([C@H]([C@H]5O)OC6=O)C(C)(C)O)C)C)(C)C)O
InChI: InChI=1S/C30H48O5/c1-25(2)17-10-13-29(7)18(27(17,5)12-11-19(25)31)9-8-16-20-21(26(3,4)34)22-23(32)30(20,24(33)35-22)15-14-28(16,29)6/h16-23,31-32,34H,8-15H2,1-7H3/t16?,17?,18-,19+,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1
SMILES: C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)C2=CC=CC=C2
InChI: InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=C(C=C3)C
InChI: InChI=1S/C21H26N2O3S/c1-15-10-12-18(13-11-15)23-27(25,26)19-8-5-7-17(14-19)21(24)22-20-9-4-3-6-16(20)2/h5,7-8,10-14,16,20,23H,3-4,6,9H2,1-2H3,(H,22,24)/t16-,20-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC=CC=C2SCC(=O)N(C)C
InChI: InChI=1S/C20H30N4O2S2/c1-13-8-7-10-16(14(13)2)21-20(27)23-22-19(26)15-9-5-6-11-17(15)28-12-18(25)24(3)4/h5-6,9,11,13-14,16H,7-8,10,12H2,1-4H3,(H,22,26)(H2,21,23,27)/t13-,14-,16-/m1/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)[O-])C(=O)N(C4=O)C5CCCCC5)C(=O)N2
InChI: InChI=1S/C23H27N3O5/c1-12-6-5-9-14-19(12)24-22(31)23(14)18-17(15(25-23)10-11-16(27)28)20(29)26(21(18)30)13-7-3-2-4-8-13/h5-6,9,13,15,17-18,25H,2-4,7-8,10-11H2,1H3,(H,24,31)(H,27,28)/t15-,17-,18+,23+/m1/s1
SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC(=CC=C2)Br)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C38H65BrO5Si2/c1-28(2)42-36(41)21-16-14-13-15-20-32-33(25-24-31(40)23-22-29-18-17-19-30(39)26-29)35(44-46(11,12)38(6,7)8)27-34(32)43-45(9,10)37(3,4)5/h13,15,17-19,24-26,28,31-35,40H,14,16,20-23,27H2,1-12H3/b15-13-,25-24+/t31-,32+,33+,34-,35+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)[C@@H]3C[C@@H]4[C@@H](COC5=CC=CC=C45)C=C3
InChI: InChI=1S/C27H27NO3S/c1-20-11-15-24(16-12-20)32(29,30)28(18-21-7-3-2-4-8-21)23-14-13-22-19-31-27-10-6-5-9-25(27)26(22)17-23/h2-16,22-23,26H,17-19H2,1H3/t22-,23+,26-/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=CC(=CC=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)(O)O
InChI: InChI=1S/C40H32BNO7/c43-28-16-7-11-24(19-28)36-29-17-18-30-35(39(47)42(38(30)46)27-15-8-14-26(20-27)41(48)49)32(29)21-33-37(45)31(23-9-3-1-4-10-23)22-34(44)40(33,36)25-12-5-2-6-13-25/h1-17,19-20,22,30,32-33,35-36,43,48-49H,18,21H2/t30-,32+,33-,35-,36-,40-/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)C4=CC=CC(=C4)CN)CSC5=NC=CN5C
InChI: InChI=1S/C30H33N3O3S/c1-20-27(19-37-30-32-13-14-33(30)2)35-29(36-28(20)23-11-9-21(18-34)10-12-23)26-8-4-7-25(16-26)24-6-3-5-22(15-24)17-31/h3-16,20,27-29,34H,17-19,31H2,1-2H3/t20-,27+,28+,29+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H]([C@@H](CO3)O)O[C@H]2O1)C
InChI: InChI=1S/C9H14O5/c1-9(2)13-7-6-5(4(10)3-11-6)12-8(7)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
SMILES: CC(C)C(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)CC3=CC=CC=C3
InChI: InChI=1S/C16H20N2O3S2/c1-11(2)15(19)17-16-18(8-12-6-4-3-5-7-12)13-9-23(20,21)10-14(13)22-16/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChI: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES: C1[C@H](O[C@@H]([C@H]([C@H]1OCC2=CC=CC=C2)O)CO)CCCOCC3=CC=CC=C3
InChI: InChI=1S/C23H30O5/c24-15-22-23(25)21(27-17-19-10-5-2-6-11-19)14-20(28-22)12-7-13-26-16-18-8-3-1-4-9-18/h1-6,8-11,20-25H,7,12-17H2/t20-,21+,22-,23+/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)C2=CC=CC3=C2CC4=CC=CC=C43)CCCO
InChI: InChI=1S/C24H26O5/c1-2-28-24-19(11-6-12-25)21(14-22(29-24)23(26)27)18-10-5-9-17-16-8-4-3-7-15(16)13-20(17)18/h3-5,7-10,14,19,21,24-25H,2,6,11-13H2,1H3,(H,26,27)/t19-,21-,24-/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)[N+](=O)[O-])CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)OC8=CC=C(C=C8)[N+](=O)[O-]
InChI: InChI=1S/C55H60N4O12/c1-5-30-67-55-50(57(35-38-17-12-16-36-14-6-7-20-44(36)38)53(62)69-41-24-22-39(23-25-41)58(63)64)34-48(56-71-54(2,3)4)46-31-37(15-8-10-28-60)45(21-9-11-29-61)51(52(46)55)47-33-43(26-27-49(47)70-55)68-42-19-13-18-40(32-42)59(65)66/h5-7,12-14,16-20,22-27,31-33,37,45,50-52,60-61H,1,8-11,15,21,28-30,34-35H2,2-4H3/t37-,45+,50-,51+,52+,55+/m0/s1
SMILES: COCC1CCCC(=N1)NC2=CC3=C(C[C@H]([C@@H]3NC(=O)C4=CC=C(C=C4)C5=C(C=CC=C5Cl)Cl)O)C=C2
InChI: InChI=1S/C29H29Cl2N3O3/c1-37-16-21-4-2-7-26(33-21)32-20-13-12-19-14-25(35)28(22(19)15-20)34-29(36)18-10-8-17(9-11-18)27-23(30)5-3-6-24(27)31/h3,5-6,8-13,15,21,25,28,35H,2,4,7,14,16H2,1H3,(H,32,33)(H,34,36)/t21?,25-,28-/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NS(=O)(=O)NC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C27H27N3O5S2/c1-27(2)23(26(32)35-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-24(31)21(25(30)36-27)29-37(33,34)28-20-16-10-5-11-17-20/h3-17,21-23,25,28-29H,1-2H3/t21-,23+,25-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C2C1)C)C(=O)O
InChI: InChI=1S/C29H46O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,17,19-23,30-32H,7-16H2,1-5H3,(H,33,34)/t17-,19?,20-,21?,22?,23+,25+,26+,27-,28-,29+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OCC(=O)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C21H23NO7/c23-16(13-5-6-17-18(11-13)28-10-9-27-17)12-29-19(24)7-8-22-20(25)14-3-1-2-4-15(14)21(22)26/h5-6,11,14-15H,1-4,7-10,12H2/t14-,15-/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m1/s1
SMILES: CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5N=C4)C(=O)[O-]
InChI: InChI=1S/C18H16N10O5S2/c1-33-24-10(13-23-18(19)35-25-13)14(29)22-11-15(30)27-12(17(31)32)8(6-34-16(11)27)5-26-7-21-28-9(26)3-2-4-20-28/h2-4,7,11,16H,5-6H2,1H3,(H3-,19,22,23,25,29,31,32)/b24-10-/t11-,16-/m1/s1
SMILES: C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2]
InChI: InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1
SMILES: C1CN(CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C20H26N2O/c23-20(14-16-4-2-1-3-5-16)22-10-8-21(9-11-22)15-19-13-17-6-7-18(19)12-17/h1-7,17-19H,8-15H2/p+1/t17-,18+,19-/m1/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)C[C@H](CC4=CC=CC=C4C5=CC=CC=C5)O)O
InChI: InChI=1S/C33H33NO3/c35-28(20-25-15-7-9-17-29(25)24-13-5-2-6-14-24)21-27(19-23-11-3-1-4-12-23)33(37)34-32-30-18-10-8-16-26(30)22-31(32)36/h1-18,27-28,31-32,35-36H,19-22H2,(H,34,37)/t27-,28+,31-,32+/m1/s1
SMILES: C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)[O-].Cl
InChI: InChI=1S/C19H24N6O5S2.ClH/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);1H/b23-12+;/t13-,17-;/m1./s1
SMILES: CCN1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=CC=C3)F
InChI: InChI=1S/C20H18FN5/c1-2-26-7-6-15-16(9-22)19(25)20(11-23,12-24)18(17(15)10-26)13-4-3-5-14(21)8-13/h3-6,8,16-18,25H,2,7,10H2,1H3/t16?,17-,18-/m0/s1
SMILES: C[C@H](CCC(C)(C)O)[C@@H]1CC[C@@H]2[C@@]1(CCCC2=O)C
InChI: InChI=1S/C17H30O2/c1-12(9-11-16(2,3)19)13-7-8-14-15(18)6-5-10-17(13,14)4/h12-14,19H,5-11H2,1-4H3/t12-,13+,14+,17-/m1/s1
SMILES: CC[C@@]12CCCN3[C@@H]1[C@]4(CC3)[C@@H]([C@@H](C2)C(=O)OC)N(C5=CC=CC=C45)C(=O)C
InChI: InChI=1S/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16-,19-,21+,22+,23+/m1/s1
SMILES: CCCCCC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI: InChI=1S/C15H23N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4
InChI: InChI=1S/C21H23N3OS/c1-15-8-5-6-11-18(15)22-21(25)17-14-24(16-9-3-2-4-10-16)23-20(17)19-12-7-13-26-19/h2-4,7,9-10,12-15,18H,5-6,8,11H2,1H3,(H,22,25)/t15-,18+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]([C@@]2(C1=O)Cl)C6=C(C=CC(=C6)Cl)O)Cl
InChI: InChI=1S/C25H19Cl3N4O5/c1-29-20(34)24(27)12-17-15(19(25(24,28)21(29)35)16-11-13(26)7-8-18(16)33)9-10-30-22(36)31(23(37)32(17)30)14-5-3-2-4-6-14/h2-9,11,17,19,33H,10,12H2,1H3/t17-,19-,24-,25+/m1/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(=CC=C5)C=CC(=O)N(C)C)C(=O)NCC6=CC(=CC=C6)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C49H68N4O11/c1-8-10-12-24-48(25-13-11-9-2)62-40-37-28-49(46(59)50-29-33-17-15-19-35(27-33)44(57)51-36(31-54)21-23-39(56)61-47(3,4)5)42(45(58)60-37)53(64-43(49)41(40)63-48)30-34-18-14-16-32(26-34)20-22-38(55)52(6)7/h14-20,22,26-27,36-37,40-43,54H,8-13,21,23-25,28-31H2,1-7H3,(H,50,59)(H,51,57)/t36-,37+,40-,41-,42-,43+,49-/m0/s1
SMILES: C[C@@H]1C/C=C(\O[C@H]2C[C@@H]3[C@H](C[C@@H](C=C(O3)C=C)C)O[C@@]2(C1)C)/C=C
InChI: InChI=1S/C21H30O3/c1-6-16-9-8-14(3)13-21(5)20(23-16)12-18-19(24-21)11-15(4)10-17(7-2)22-18/h6-7,9-10,14-15,18-20H,1-2,8,11-13H2,3-5H3/b16-9-/t14-,15-,18-,19+,20+,21-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C[C@H]([C@H](C[C@@H]([C@H]2O1)O[Si](C)(C)C(C)(C)C)O)O)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C23H48O6Si2/c1-21(2,3)30(9,10)28-17-13-15(24)16(25)14-18(29-31(11,12)22(4,5)6)20-19(17)26-23(7,8)27-20/h15-20,24-25H,13-14H2,1-12H3/t15-,16+,17-,18-,19+,20+/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)OCC6=CC=CC=C6F)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)C9=CC=C(C=C9)C#N
InChI: InChI=1S/C55H60FN3O10/c1-2-26-67-55-50(59(54(62)38-19-16-36(32-57)17-20-38)33-37-18-22-48-49(28-37)66-35-65-48)31-46(58-69-51-15-7-10-27-63-51)43-29-39(11-5-8-24-60)42(13-6-9-25-61)52(53(43)55)44-30-41(21-23-47(44)68-55)64-34-40-12-3-4-14-45(40)56/h2-4,12,14,16-23,28-30,39,42,50-53,60-61H,1,5-11,13,15,24-27,31,33-35H2/t39-,42+,50-,51?,52+,53+,55+/m0/s1
SMILES: C1CCC[C@H]2CCN3CCC[C@]([C@H]3O2)(CCCCCC[C@H]4CCN5CCC[C@@H]([C@H]5O4)CC1)O
InChI: InChI=1S/C28H50N2O3/c31-28-17-8-4-3-7-13-24-15-21-29-19-9-12-23(26(29)32-24)11-5-1-2-6-14-25-16-22-30(20-10-18-28)27(28)33-25/h23-27,31H,1-22H2/t23-,24-,25-,26+,27+,28-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H21NO3/c1-14-12-17(14)20(23)24-13-18(22)21-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3,(H,21,22)/t14-,17-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(C)(C)C)OP(=O)(OCCOC)SCC(COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)(C#N)C(=O)OC
InChI: InChI=1S/C45H54N3O14PS/c1-30-25-48(42(52)47-39(30)49)38-24-36(37(61-38)26-58-40(50)43(2,3)4)62-63(53,60-23-22-54-5)64-29-44(27-46,41(51)57-8)28-59-45(31-12-10-9-11-13-31,32-14-18-34(55-6)19-15-32)33-16-20-35(56-7)21-17-33/h9-21,25,36-38H,22-24,26,28-29H2,1-8H3,(H,47,49,52)/t36-,37+,38+,44?,63?/m0/s1
SMILES: CC1(C2=CC=CC=C2N3[C@]14C[C@@H]([C@@H]3C(=O)NC(C)(C)C)C5=CC=CC=C5O4)C
InChI: InChI=1S/C24H28N2O2/c1-22(2,3)25-21(27)20-16-14-24(28-19-13-9-6-10-15(16)19)23(4,5)17-11-7-8-12-18(17)26(20)24/h6-13,16,20H,14H2,1-5H3,(H,25,27)/t16-,20-,24+/m1/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC(=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CN(C)CC6=C7C=CC=CC7=CC8=CC=CC=C86
InChI: InChI=1S/C49H44N2O5/c1-32(53)36-16-11-19-41(28-36)50-48(54)39-17-10-18-40(27-39)49-55-45(46(34-12-4-3-5-13-34)47(56-49)35-24-22-33(31-52)23-25-35)30-51(2)29-44-42-20-8-6-14-37(42)26-38-15-7-9-21-43(38)44/h3-28,45-47,49,52H,29-31H2,1-2H3,(H,50,54)/t45-,46-,47+,49?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OCC2=CC=CC=C2)NC(=O)C
InChI: InChI=1S/C17H24N2O6/c1-10(21)18-14-15(19-11(2)22)17(25-13(8-20)16(14)23)24-9-12-6-4-3-5-7-12/h3-7,13-17,20,23H,8-9H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-,15-,16-,17+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@H]([C@H]1C(=C)CC[C@H]2O)O)C(C)(C)O
InChI: InChI=1S/C15H26O3/c1-9-5-6-11(16)15(4)8-7-10(14(2,3)18)13(17)12(9)15/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+/m1/s1
SMILES: CC(C)(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/C3=CSC(=N3)N)CN4CCN(CC4)C5=C(C=C6C(=C5)N(C=C(C6=O)C(=O)O)C7CC7)F
InChI: InChI=1S/C35H39FN8O8S2/c1-35(2,3)52-33(50)27-17(15-53-31-26(30(47)44(27)31)39-29(46)25(40-51-4)22-16-54-34(37)38-22)13-41-7-9-42(10-8-41)24-12-23-19(11-21(24)36)28(45)20(32(48)49)14-43(23)18-5-6-18/h11-12,14,16,18,26,31H,5-10,13,15H2,1-4H3,(H2,37,38)(H,39,46)(H,48,49)/b40-25+/t26-,31-/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCN4CCCC4)O)C
InChI: InChI=1S/C21H34N2O3/c1-14-6-5-7-15-12-17-18(19(24)21(14,15)2)16(20(25)26-17)13-22-8-11-23-9-3-4-10-23/h7,14,16-19,22,24H,3-6,8-13H2,1-2H3/t14-,16-,17+,18+,19+,21+/m0/s1
SMILES: CCCCCCCCCCCC[C@H]1[C@H](O[C@@]([C@](O1)(C)OC)(C)OC)CC[C@@H]([C@@H]2CC[C@H](O2)CCCOCC3=CC=CC=C3)O
InChI: InChI=1S/C37H64O7/c1-6-7-8-9-10-11-12-13-14-18-23-34-35(44-37(3,40-5)36(2,39-4)43-34)27-25-32(38)33-26-24-31(42-33)22-19-28-41-29-30-20-16-15-17-21-30/h15-17,20-21,31-35,38H,6-14,18-19,22-29H2,1-5H3/t31-,32+,33+,34+,35-,36-,37-/m1/s1
SMILES: CCOC(=O)[C@H]1C=CC[C@H]1N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C22H25NO2/c1-2-25-22(24)20-14-9-15-21(20)23(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19/h3-14,20-21H,2,15-17H2,1H3/t20-,21+/m0/s1
SMILES: C[C@@]12CCC[C@@]3([C@@H]1C[C@@H]4[C@@H](C2)OC(=O)[C@H]4C[NH2+]CCC5=CC=CC=C5)CO3
InChI: InChI=1S/C23H31NO3/c1-22-9-5-10-23(15-26-23)20(22)12-17-18(21(25)27-19(17)13-22)14-24-11-8-16-6-3-2-4-7-16/h2-4,6-7,17-20,24H,5,8-15H2,1H3/p+1/t17-,18-,19+,20+,22-,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=C(C=C(C=C2)Br)F
InChI: InChI=1S/C17H20BrFN2O4/c1-10-4-2-3-5-14(10)20-17(24)21-15(22)9-25-16(23)12-7-6-11(18)8-13(12)19/h6-8,10,14H,2-5,9H2,1H3,(H2,20,21,22,24)/t10-,14-/m1/s1
SMILES: CCCCC(C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C)(F)F
InChI: InChI=1S/C23H38F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]([C@H]1C(C(C)(C)O)O)C3=CC=CC(=C3O2)CCCC(=O)OC
InChI: InChI=1S/C26H42O6Si/c1-25(2,3)33(7,8)32-19-15-18-21(22(19)24(28)26(4,5)29)17-13-9-11-16(23(17)31-18)12-10-14-20(27)30-6/h9,11,13,18-19,21-22,24,28-29H,10,12,14-15H2,1-8H3/t18-,19+,21-,22-,24?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@]([C@H]1CC[C@@]4([C@H](C2)O4)C)(CCCC3(C)C)C
InChI: InChI=1S/C20H34O/c1-17(2)9-6-10-19(4)14(17)7-11-18(3)13-16-20(5,21-16)12-8-15(18)19/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-,19-,20-/m1/s1
SMILES: C[C@@H]1CC2(C[C@H]3COC(=O)[C@]3([C@@H]4[C@H]1C4)[Se](=O)C5=CC=CC=C5)OCCO2
InChI: InChI=1S/C20H24O5Se/c1-13-10-19(24-7-8-25-19)11-14-12-23-18(21)20(14,17-9-16(13)17)26(22)15-5-3-2-4-6-15/h2-6,13-14,16-17H,7-12H2,1H3/t13-,14+,16+,17+,20+,26?/m1/s1
SMILES: C[C@@H]1[C@H]2CC=C(C(=O)[C@@H](C2)[C@@H]([C@@H]3[C@H]1OC(O3)(C)C)C)C
InChI: InChI=1S/C17H26O3/c1-9-6-7-12-8-13(14(9)18)11(3)16-15(10(12)2)19-17(4,5)20-16/h6,10-13,15-16H,7-8H2,1-5H3/t10-,11+,12+,13+,15+,16-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=C1C)C(=O)[C@@H](C)N[C@H]2CCCC[C@@H]2C)C
InChI: InChI=1S/C19H30N2O3/c1-6-24-19(23)16-12(3)17(21-13(16)4)18(22)14(5)20-15-10-8-7-9-11(15)2/h11,14-15,20-21H,6-10H2,1-5H3/t11-,14+,15-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]3[C@@H](O3)[C@@H](O2)OC
InChI: InChI=1S/C14H16O5/c1-8-3-5-9(6-4-8)13(15)17-7-10-11-12(19-11)14(16-2)18-10/h3-6,10-12,14H,7H2,1-2H3/t10-,11-,12-,14-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CC(=O)NCC4=CC5=C(C=C4)C=CN5)CCC6[C@@]3(C=CC(=O)N6C)C
InChI: InChI=1S/C30H39N3O2/c1-29-13-10-24-22(7-9-26-30(24,2)14-11-28(35)33(26)3)23(29)8-6-21(29)17-27(34)32-18-19-4-5-20-12-15-31-25(20)16-19/h4-5,11-12,14-16,21-24,26,31H,6-10,13,17-18H2,1-3H3,(H,32,34)/t21-,22?,23?,24?,26?,29-,30-/m1/s1
SMILES: CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(C=C3)O
InChI: InChI=1S/C20H24O6/c1-11-2-5-13(9-14(11)8-12-3-6-15(22)7-4-12)20-19(25)18(24)17(23)16(10-21)26-20/h2-7,9,16-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=CC=C4)O)C)C)O)C(=O)N[C@H](C)C5=CC=CC=C5
InChI: InChI=1S/C41H52N2O4/c1-5-25-43(39(46)42-30(3)32-14-8-6-9-15-32)28-41(47)24-22-37-35-21-19-31(27-36(35)38(45)33-16-10-7-11-17-33)26-34(44)20-18-29(2)13-12-23-40(37,41)4/h6-11,13-17,19,21,27,30,34,37,44,47H,5,12,18,20,22-26,28H2,1-4H3,(H,42,46)/t30-,34+,37+,40+,41-/m1/s1