EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)[C@H]1[C@H]2[C@@H]([C@@H]3[NH+]1C=CC4=CC=CC=C34)C(=O)N(C2=O)CC5=CC=CC=C5
InChI: InChI=1S/C23H20N2O3/c1-14(26)20-18-19(21-17-10-6-5-9-16(17)11-12-24(20)21)23(28)25(22(18)27)13-15-7-3-2-4-8-15/h2-12,18-21H,13H2,1H3/p+1/t18-,19+,20+,21-/m1/s1
SMILES: CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@@H]([C@H]([C@@H]([C@@H](N2CC=C)CO)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C45H54N2O7/c1-5-26-47-38(28-40(49)46-37(44(50)54-45(2,3)4)27-33-18-10-6-11-19-33)41(51-30-34-20-12-7-13-21-34)43(53-32-36-24-16-9-17-25-36)42(39(47)29-48)52-31-35-22-14-8-15-23-35/h5-25,37-39,41-43,48H,1,26-32H2,2-4H3,(H,46,49)/t37?,38-,39-,41-,42+,43+/m0/s1
SMILES: C1COC2=C(O1)C=CC(=C2)N3C(=O)[C@@H]4[C@H](C3=O)ON=C4C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C19H13N3O7/c23-18-15-16(10-1-3-11(4-2-10)22(25)26)20-29-17(15)19(24)21(18)12-5-6-13-14(9-12)28-8-7-27-13/h1-6,9,15,17H,7-8H2/t15-,17+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=N/O)O)O)N
InChI: InChI=1S/C10H12N6O4/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(20-10)1-15-19/h1-4,6-7,10,17-19H,(H2,11,12,13)/b15-1+/t4-,6-,7-,10-/m1/s1
SMILES: CC1=CC=C(C=C1)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H25FN2O3S/c1-15-2-8-19(9-3-15)25(29(27,28)20-10-6-18(23)7-11-20)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17+,21-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CC(=O)NC3=CC=CC=C3C(=O)NC4CCCC4
InChI: InChI=1S/C23H33N3O2/c27-22(16-26-15-7-9-17-8-1-6-14-21(17)26)25-20-13-5-4-12-19(20)23(28)24-18-10-2-3-11-18/h4-5,12-13,17-18,21H,1-3,6-11,14-16H2,(H,24,28)(H,25,27)/p+1/t17-,21+/m1/s1
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
InChI: InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)[C@H](CC2=CC=CC=C2)N=[N+]=[N-])[C@@H](CC3=CC=CC=C3)N=[N+]=[N-])C
InChI: InChI=1S/C21H24N6O2/c1-21(2)28-19(17(24-26-22)13-15-9-5-3-6-10-15)20(29-21)18(25-27-23)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18+,19-,20-/m1/s1
SMILES: C[C@@H]([C@@]12C(=C3C(=C4[C@]1(SC5=CC=CC=C54)C)C(C(C3(F)F)(F)F)(F)F)C6=CC=CC=C6S2)OC(=O)NC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C31H20F6N2O4S2/c1-15(43-26(40)38-16-11-13-17(14-12-16)39(41)42)28-23(19-8-4-6-10-21(19)45-28)25-24(29(32,33)31(36,37)30(25,34)35)22-18-7-3-5-9-20(18)44-27(22,28)2/h3-15H,1-2H3,(H,38,40)/t15-,27+,28+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C28H21NO6/c1-15-7-9-16(10-8-15)23-21-22(27(33)29(26(21)32)17-11-13-18(34-2)14-12-17)28(35-23)24(30)19-5-3-4-6-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1
SMILES: C[C@]12[C@H]3C[C@@H]([C@@H]1C(=O)N(C2=O)C4=CC=CC=C4O)C=C3
InChI: InChI=1S/C16H15NO3/c1-16-10-7-6-9(8-10)13(16)14(19)17(15(16)20)11-4-2-3-5-12(11)18/h2-7,9-10,13,18H,8H2,1H3/t9-,10+,13+,16-/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]2[C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC/C=C/C3=NC4=CC=CC=C4C=C3)C)O[C@@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)CC(O2)C=C)C)(C)O
InChI: InChI=1S/C45H69N3O9/c1-12-34-26-48-25-27(3)24-44(8,51)40(57-43-38(49)36(47(10)11)23-28(4)54-43)29(5)39(53-22-16-18-33-21-20-32-17-14-15-19-35(32)46-33)30(6)42(50)56-37(13-2)45(9,52)41(55-34)31(48)7/h12,14-21,27-31,34,36-41,43,49,51-52H,1,13,22-26H2,2-11H3/b18-16+/t27-,28-,29+,30-,31-,34?,36+,37-,38-,39+,40-,41+,43-,44-,45-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C1=CC(=CC=C1CC(O)(P(=O)(O)O)P(=O)(O)O)C2=CC=C(C=C2)F
InChI: InChI=1S/C14H15FO7P2.C10H13N5O4/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16,23(17,18)19)24(20,21)22;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22);3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t;6-,7+,8+/m.0/s1
SMILES: CC[C@@]1(C[C@@H]([C@H]2[C@@H](C(=O)O[C@@H]2[C@H]1C(=C)C(=O)OC)C)O)C
InChI: InChI=1S/C16H24O5/c1-6-16(4)7-10(17)11-8(2)15(19)21-13(11)12(16)9(3)14(18)20-5/h8,10-13,17H,3,6-7H2,1-2,4-5H3/t8-,10-,11+,12+,13-,16+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCC[C@@H]1[C@H](C=C(O2)C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C22H32O4Si/c1-21(2,3)27(5,6)26-22-14-10-13-18(22)17(16-11-8-7-9-12-16)15-19(25-22)20(23)24-4/h7-9,11-12,15,17-18H,10,13-14H2,1-6H3/t17-,18-,22-/m1/s1
SMILES: C[Si](C)(C)[C@@H]1[C@H](C1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C19H22O2Si/c1-22(2,3)17-16(18(20)21)19(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,20,21)/t16-,17+/m0/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2CCCCCCCCCCC2)C(=O)O)C
InChI: InChI=1S/C22H37NO3/c1-16-14-19(20(22(25)26)15-17(16)2)21(24)23-18-12-10-8-6-4-3-5-7-9-11-13-18/h18-20H,3-15H2,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m1/s1
SMILES: C([C@@H]1[C@H](C([C@@H]([C@@H](N1)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C13H25NO10/c15-1-4-7(18)12(8(19)5(2-16)14-4)24-13-11(22)10(21)9(20)6(3-17)23-13/h4-22H,1-3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12?,13-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)CCC(=O)O)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C30H27ClN2O7/c1-30-21(27(38)33(29(30)40)15-5-3-2-4-6-15)14-20-17(25(30)18-8-7-16(34)13-22(18)31)9-10-19-24(20)28(39)32(26(19)37)12-11-23(35)36/h2-9,13,19-21,24-25,34H,10-12,14H2,1H3,(H,35,36)/t19-,20+,21-,24-,25+,30+/m0/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=CC7=CC=CC=C76)C(=O)OC8=CC=C(C=C8)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C53H62N4O12/c1-3-29-65-53-47(56(34-37-17-13-16-35-14-5-6-18-41(35)37)52(61)67-39-23-21-38(22-24-39)57(62)63)33-45(55-69-48-20-9-12-30-64-48)43-31-36(15-7-10-27-58)42(19-8-11-28-59)49(50(43)53)44-32-40(25-26-46(44)68-53)66-51(60)54-4-2/h3,5-6,13-14,16-18,21-26,31-32,36,42,47-50,58-59H,1,4,7-12,15,19-20,27-30,33-34H2,2H3,(H,54,60)/t36-,42+,47-,48?,49+,50+,53+/m0/s1
SMILES: CC(C)C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C12H18N2O6/c1-5(2)6-3-14(12(19)13-10(6)18)11-9(17)8(16)7(4-15)20-11/h3,5,7-9,11,15-17H,4H2,1-2H3,(H,13,18,19)/t7-,8-,9-,11-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2[C@H]([C@@H]1Br)CC2=O
InChI: InChI=1S/C13H23BrO2Si/c1-13(2,3)17(4,5)16-11-7-8-9(12(11)14)6-10(8)15/h8-9,11-12H,6-7H2,1-5H3/t8-,9-,11+,12+/m1/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)N3C(COC3=O)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])O[P+](OC6=CC=CC=C6)(OC7=CC=CC=C7)OC8=CC=CC=C8.[Cl-]
InChI: InChI=1S/C42H35N3O11P.ClH/c46-40-38(44-36(28-52-42(44)48)30-13-5-1-6-14-30)35-25-26-37(39(43(35)40)41(47)51-27-29-21-23-31(24-22-29)45(49)50)56-57(53-32-15-7-2-8-16-32,54-33-17-9-3-10-18-33)55-34-19-11-4-12-20-34;/h1-24,35-36,38H,25-28H2;1H/q+1;/p-1/t35-,36?,38+;/m1./s1
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)[C@H](CO)N)O)O)C(=O)N
InChI: InChI=1S/C11H17N5O7/c12-4(1-17)11(21)22-2-5-6(18)7(19)10(23-5)16-3-14-9(15-16)8(13)20/h3-7,10,17-19H,1-2,12H2,(H2,13,20)/t4-,5+,6+,7+,10+/m0/s1
SMILES: C[C@]12C[C@H](C3=C([C@@H]1CCC2=O)C(=O)C4=C5[C@@]3([C@H](OC(=O)C5=CO4)COC)C)OC(=O)CCl
InChI: InChI=1S/C23H23ClO8/c1-22-6-12(31-15(26)7-24)18-16(11(22)4-5-13(22)25)19(27)20-17-10(8-30-20)21(28)32-14(9-29-3)23(17,18)2/h8,11-12,14H,4-7,9H2,1-3H3/t11-,12+,14+,22-,23-/m0/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@@H]([C@@H](CN1C(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H29NO10/c1-10(21)26-9-14-16(28-12(3)23)17(29-13(4)24)15(27-11(2)22)8-20(14)18(25)30-19(5,6)7/h14-17H,8-9H2,1-7H3/t14-,15+,16-,17+/m0/s1
SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C)OC(=O)CC
InChI: InChI=1S/C28H40O6/c1-6-24(31)33-16-23(30)28(34-25(32)7-2)17(3)14-22-20-9-8-18-15-19(29)10-12-26(18,4)21(20)11-13-27(22,28)5/h11,17-18,20,22H,6-10,12-16H2,1-5H3/t17-,18+,20+,22-,26-,27-,28-/m0/s1
SMILES: C[Si](C)(C[C@@H]1CC[C@]2(N1C(=O)OCC3=CC=CC=C3)CCCC[C@H]2C=C)C4=CC=CC=C4
InChI: InChI=1S/C28H37NO2Si/c1-4-24-15-11-12-19-28(24)20-18-25(22-32(2,3)26-16-9-6-10-17-26)29(28)27(30)31-21-23-13-7-5-8-14-23/h4-10,13-14,16-17,24-25H,1,11-12,15,18-22H2,2-3H3/t24-,25+,28-/m1/s1
SMILES: CCOC(=O)C1=C(S[C@@H]2[C@@H]1CCCC2)NC(=O)C[N+]3=C4CCCN4C(=C3)C5=CC=CC=C5
InChI: InChI=1S/C25H29N3O3S/c1-2-31-25(30)23-18-11-6-7-12-20(18)32-24(23)26-21(29)16-27-15-19(17-9-4-3-5-10-17)28-14-8-13-22(27)28/h3-5,9-10,15,18,20H,2,6-8,11-14,16H2,1H3/p+1/t18-,20-/m0/s1
SMILES: C1CC[C@]([C@@H](C1)Cl)(C#CC(C/C=C/C2=CC=CC=C2)C3=CC=CC=C3)NC4=CC=CC=C4
InChI: InChI=1S/C30H30ClN/c31-29-21-10-11-23-30(29,32-28-19-8-3-9-20-28)24-22-27(26-16-6-2-7-17-26)18-12-15-25-13-4-1-5-14-25/h1-9,12-17,19-20,27,29,32H,10-11,18,21,23H2/b15-12+/t27?,29-,30-/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCN([C@@H]2C(F)(F)F)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI: InChI=1S/C34H40F3N5O4/c35-34(36,37)31-24-12-6-4-10-22(24)16-17-42(31)20-29(43)27(18-21-8-2-1-3-9-21)40-33(46)28(19-30(38)44)41-32(45)26-15-14-23-11-5-7-13-25(23)39-26/h1-3,5,7-9,11,13-15,22,24,27-29,31,43H,4,6,10,12,16-20H2,(H2,38,44)(H,40,46)(H,41,45)/t22-,24-,27+,28+,29-,31+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OCC(C)C3=C(C=CC(=C3)Cl)[N+](=O)[O-])O
InChI: InChI=1S/C20H22ClN3O9/c1-10-7-23(19(27)22-18(10)26)17-6-15(25)16(33-17)9-32-20(28)31-8-11(2)13-5-12(21)3-4-14(13)24(29)30/h3-5,7,11,15-17,25H,6,8-9H2,1-2H3,(H,22,26,27)/t11?,15-,16+,17+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H]2C[C@@H]([C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)OC5(OC6[C@@H]([C@H]([C@@H](OC6O5)C(=O)OC)OC(=O)C)OC(=O)C)C)C
InChI: InChI=1S/C30H44O15/c1-9-35-25-14(3)18-12-19(13(2)17-10-11-28(6)43-27(39-25)30(17,18)45-44-28)40-29(7)41-23-21(37-16(5)32)20(36-15(4)31)22(24(33)34-8)38-26(23)42-29/h13-14,17-23,25-27H,9-12H2,1-8H3/t13-,14+,17-,18-,19-,20+,21+,22+,23?,25-,26?,27+,28+,29?,30+/m0/s1
SMILES: CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCCCC6)OO5)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C37H59NO9/c1-7-19-38-32(41)14-11-23(2)27-12-13-28-33-29(21-31(35(27,28)6)43-25(4)40)34(5)17-18-37(22-26(34)20-30(33)42-24(3)39)46-44-36(45-47-37)15-9-8-10-16-36/h23,26-31,33H,7-22H2,1-6H3,(H,38,41)/t23-,26-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
SMILES: C[C@]12CCC3=C([C@@H]1CC[C@@H]2C(=O)OC)C=CC4=C3C=CC(=O)N4
InChI: InChI=1S/C19H21NO3/c1-19-10-9-11-12(14(19)5-6-15(19)18(22)23-2)3-7-16-13(11)4-8-17(21)20-16/h3-4,7-8,14-15H,5-6,9-10H2,1-2H3,(H,20,21)/t14-,15+,19-/m0/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC=C(C)C)C[C@H](C=C2C(OC)OC)OC(=S)N3C=CN=C3)C(=O)OC
InChI: InChI=1S/C26H38N2O5S/c1-17(2)8-10-25(4)18(3)9-11-26(23(29)32-7)20(22(30-5)31-6)14-19(15-21(25)26)33-24(34)28-13-12-27-16-28/h8,12-14,16,18-19,21-22H,9-11,15H2,1-7H3/t18-,19+,21-,25+,26-/m1/s1
SMILES: C[C@@H](CCC1=CC=CC=C1)NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H24N2O3/c1-14(11-12-15-7-3-2-4-8-15)21-18(23)13-22-19(24)16-9-5-6-10-17(16)20(22)25/h2-8,14,16-17H,9-13H2,1H3,(H,21,23)/t14-,16-,17-/m0/s1
SMILES: CC1=CC2=C([C@@H]([C@@H]([C@@H](C2)C(=O)OC)C(=O)OC)C(=O)OC)N=C1Cl
InChI: InChI=1S/C16H18ClNO6/c1-7-5-8-6-9(14(19)22-2)10(15(20)23-3)11(16(21)24-4)12(8)18-13(7)17/h5,9-11H,6H2,1-4H3/t9-,10-,11-/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](C)[C@H]([C@@H](C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O)C4=CC=CC=C4
InChI: InChI=1S/C33H41NO5Si/c1-23(22-38-40(33(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28)29(35)24(2)31(36)34-25(3)30(39-32(34)37)26-16-10-7-11-17-26/h7-21,23-25,29-30,35H,22H2,1-6H3/t23-,24+,25+,29-,30+/m0/s1
SMILES: CC1([C@H]2CC[C@@]13CS(=O)(=O)N([C@H]3C2)C4=CC=CCC=C4)C
InChI: InChI=1S/C17H23NO2S/c1-16(2)13-9-10-17(16)12-21(19,20)18(15(17)11-13)14-7-5-3-4-6-8-14/h3,5-8,13,15H,4,9-12H2,1-2H3/t13-,15-,17-/m0/s1
SMILES: CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CSC3=CC4=CC=CC=C4C=C3)[C@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O
InChI: InChI=1S/C44H55N5O4S/c1-29-17-18-33(43(53)48(5)26-35-16-10-11-21-45-35)23-37(29)41(51)46-38(28-54-36-20-19-30-12-6-7-13-31(30)22-36)40(50)27-49-25-34-15-9-8-14-32(34)24-39(49)42(52)47-44(2,3)4/h6-7,10-13,16-23,32,34,38-40,50H,8-9,14-15,24-28H2,1-5H3,(H,46,51)(H,47,52)/t32-,34+,38-,39-,40-/m0/s1
SMILES: COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
InChI: InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1CN3[C@@H]([C@H]4CC=C[C@H]4C5=CC(=CC2=C53)C(=O)[O-])C6=CC=CC=C6
InChI: InChI=1S/C25H23NO2/c27-25(28)17-12-21-18-9-4-8-16(18)14-26-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)26/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2,(H,27,28)/p-1/t16-,18-,19-,20+,23-/m1/s1
SMILES: CC1=C(C[C@H]([C@H](C1)C(=O)NC2=CC=CC=C2SC)C(=O)O)C
InChI: InChI=1S/C17H21NO3S/c1-10-8-12(13(17(20)21)9-11(10)2)16(19)18-14-6-4-5-7-15(14)22-3/h4-7,12-13H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
SMILES: COC[C@H]1C[C@H]([C@H]([C@H]1O)O)N2C=NC3=C(N=CN=C32)N[C@H]4CCN(C4)CC5=CC=CC=C5
InChI: InChI=1S/C23H30N6O3/c1-32-12-16-9-18(21(31)20(16)30)29-14-26-19-22(24-13-25-23(19)29)27-17-7-8-28(11-17)10-15-5-3-2-4-6-15/h2-6,13-14,16-18,20-21,30-31H,7-12H2,1H3,(H,24,25,27)/t16-,17+,18-,20+,21-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)CNC4=CC=CC=[NH+]4
InChI: InChI=1S/C15H15N3O2/c19-14-12-9-4-5-10(7-9)13(12)15(20)18(14)8-17-11-3-1-2-6-16-11/h1-6,9-10,12-13H,7-8H2,(H,16,17)/p+1/t9-,10+,12-,13-/m0/s1
SMILES: C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
InChI: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2(C15C(=O)CO5)C)O)F)C
InChI: InChI=1S/C22H27FO4/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12)18(26)11-27-22/h6-7,9,12,15-17,25H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21?,22?/m1/s1
SMILES: CC[C@@H](C1=CC=CC=C1[Se][C@H]2CCO[C@@H]2C3CCCCC3)O
InChI: InChI=1S/C19H28O2Se/c1-2-16(20)15-10-6-7-11-17(15)22-18-12-13-21-19(18)14-8-4-3-5-9-14/h6-7,10-11,14,16,18-20H,2-5,8-9,12-13H2,1H3/t16-,18-,19+/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)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)CC4=CC5=C(C=CC=C5O)C=N4)O
InChI: InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-20-27-15-10-11-16-29(27)24-46(33)25-35(48)32(19-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)22-30-21-31-28(23-42-30)17-12-18-34(31)47/h7-9,12-14,17-18,21,23,27,29,32-33,35,37,47-48H,10-11,15-16,19-20,22,24-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,29+,32-,33-,35+,37+/m0/s1
SMILES: [2H]C#CC1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N
InChI: InChI=1S/C29H55N3O5Si3/c1-17-20-22(25(30)33)31-19-32(20)26-24(37-40(15,16)29(8,9)10)23(36-39(13,14)28(5,6)7)21(35-26)18-34-38(11,12)27(2,3)4/h1,19,21,23-24,26H,18H2,2-16H3,(H2,30,33)/t21-,23-,24-,26-/m1/s1/i1D
SMILES: CC(C)[C@@]12CC[C@@]3(C(=C1)CCC4[C@@]3(CCC[C@@]4(C)C(=O)OC)C)OO2
InChI: InChI=1S/C21H32O4/c1-14(2)20-11-12-21(25-24-20)15(13-20)7-8-16-18(3,17(22)23-5)9-6-10-19(16,21)4/h13-14,16H,6-12H2,1-5H3/t16?,18-,19+,20-,21+/m1/s1
SMILES: C1C[C@H]2[C@@H]3[C@H]([C@H](N2C1)C(=O)C4=CC=CC=C4)C(=O)N(C3=O)C5=CC=CC=C5
InChI: InChI=1S/C22H20N2O3/c25-20(14-8-3-1-4-9-14)19-18-17(16-12-7-13-23(16)19)21(26)24(22(18)27)15-10-5-2-6-11-15/h1-6,8-11,16-19H,7,12-13H2/t16-,17+,18+,19-/m0/s1
SMILES: CC1(O[C@@H]([C@H](O1)[C@H](COC2=CC=CC3=CC=CC=C32)N=[N+]=[N-])[C@H](COC4=CC=CC5=CC=CC=C54)N=[N+]=[N-])C
InChI: InChI=1S/C29H28N6O4/c1-29(2)38-27(23(32-34-30)17-36-25-15-7-11-19-9-3-5-13-21(19)25)28(39-29)24(33-35-31)18-37-26-16-8-12-20-10-4-6-14-22(20)26/h3-16,23-24,27-28H,17-18H2,1-2H3/t23-,24-,27+,28+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N=C(N)N)O)N
InChI: InChI=1S/C11H16N8O3/c12-8-6-9(16-2-15-8)19(3-17-6)10-7(21)5(18-11(13)14)4(1-20)22-10/h2-5,7,10,20-21H,1H2,(H2,12,15,16)(H4,13,14,18)/t4-,5-,7-,10-/m1/s1
SMILES: CCO[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CO
InChI: InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-,13-/m1/s1
SMILES: CC(=O)OCCN1C[C@@]23CCC[C@]([C@H]2CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5OC(=O)C)(C1=O)C
InChI: InChI=1S/C26H37NO5/c1-16-19-6-10-25(22(16)32-18(3)29)11-7-20-24(4)8-5-9-26(20,21(25)14-19)15-27(23(24)30)12-13-31-17(2)28/h19-22H,1,5-15H2,2-4H3/t19-,20+,21+,22+,24+,25-,26-/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@@H](CC[C@H](O1)[C@@H](COS(=O)(=O)C)O)CSC(C)(C)C
InChI: InChI=1S/C18H34O7S2/c1-17(2,3)25-16(20)15-12(11-26-18(4,5)6)8-9-14(24-15)13(19)10-23-27(7,21)22/h12-15,19H,8-11H2,1-7H3/t12-,13+,14-,15+/m0/s1
SMILES: CCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1
SMILES: C=CCOC1=CC=C(C=C1)[C@H]2[C@@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C21H18F4N2O4/c1-2-11-31-15-9-5-12(6-10-15)17-16(18(28)13-3-7-14(22)8-4-13)20(30,21(23,24)25)27-19(29)26-17/h2-10,16-17,30H,1,11H2,(H2,26,27,29)/t16-,17+,20+/m1/s1
SMILES: C[C@]1(C[C@H]1C(=O)NNC(=O)C2=CC=CC=C2C(=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C19H18N2O4/c1-19(12-7-3-2-4-8-12)11-15(19)17(23)21-20-16(22)13-9-5-6-10-14(13)18(24)25/h2-10,15H,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-,19-/m0/s1
SMILES: C[C@@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@H]4C[NH2+]CCCO)C
InChI: InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3/p+1/t11-,12+,13-,14-,15+,17-,18+/m1/s1
SMILES: CC(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1OCC2=CC=CC=C2)CO)O)O
InChI: InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)NC3=C(C=CC(=C3)F)F
InChI: InChI=1S/C16H14F2N2O3/c17-9-5-6-12(18)13(7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11-/m0/s1
SMILES: CCOC(=O)/C=C(\C)/N1[C@H]([C@@H]2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC=C(C=C4)Br
InChI: InChI=1S/C24H25BrN2O3/c1-4-30-22(28)13-15(2)27-24(17-5-9-18(25)10-6-17)20-12-8-16-7-11-19(29-3)14-21(16)23(20)26-27/h5-7,9-11,13-14,20,24H,4,8,12H2,1-3H3/b15-13+/t20-,24+/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)NC(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H47N3O10SSi2/c1-17-14-30(24(33)29(8)21(17)31)22-20(39-43(12,13)26(5,6)7)27(18(28-23(32)36-9)16-41(34,35)40-27)19(38-22)15-37-42(10,11)25(2,3)4/h14,16,19-20,22H,15H2,1-13H3,(H,28,32)/t19-,20+,22-,27-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2[C@H](CN3)O
InChI: InChI=1S/C13H18N2O3S/c1-9-2-4-10(5-3-9)19(17,18)15-7-6-11-13(15)12(16)8-14-11/h2-5,11-14,16H,6-8H2,1H3/t11-,12-,13+/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)N1OCC2=CC=CC=C2)NC(=O)C3=C(C=CC=C3OC)OC
InChI: InChI=1S/C20H22N2O5/c1-13-18(20(24)22(13)27-12-14-8-5-4-6-9-14)21-19(23)17-15(25-2)10-7-11-16(17)26-3/h4-11,13,18H,12H2,1-3H3,(H,21,23)/t13-,18-/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2NC(=N5)N(CC6=CC=CC=C6)C7=CC=CC=C7)O)/C
InChI: InChI=1S/C51H58N4O11/c1-26-17-16-18-27(2)49(62)52-41-40-39(53-50(54-40)55(34-21-14-11-15-22-34)25-33-19-12-10-13-20-33)36-37(45(41)60)44(59)31(6)47-38(36)48(61)51(8,66-47)64-24-23-35(63-9)28(3)46(65-32(7)56)30(5)43(58)29(4)42(26)57/h10-24,26,28-30,35,42-43,46,57-60H,25H2,1-9H3,(H,52,62)(H,53,54)/b17-16+,24-23+,27-18-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@](C([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)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=C(C=C5)F)C
InChI: InChI=1S/C43H64FN5O10/c1-12-32-43(8)37(49(41(54)59-43)18-14-13-17-48-22-30(46-23-48)29-15-16-33(44)45-21-29)26(4)34(50)24(2)20-42(7,55-11)38(27(5)35(51)28(6)39(53)57-32)58-40-36(52)31(47(9)10)19-25(3)56-40/h15-16,21-28,31-32,36-38,40,52H,12-14,17-20H2,1-11H3/t24-,25-,26+,27+,28-,31+,32-,36-,37-,38?,40?,42+,43-/m1/s1
SMILES: C1[C@H]([C@@H]2[C@H]([C@H]1C(=O)[O-])C3=CC=CC=C23)C(=O)[O-]
InChI: InChI=1S/C13H12O4/c14-12(15)8-5-9(13(16)17)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2,(H,14,15)(H,16,17)/p-2/t8-,9+,10-,11+
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/CCC=C(C)C)O)O)O)O
InChI: InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
SMILES: CC[C@@H]1[C@@H]([C@@]23C=C[C@@H](O2)C[C@H]3C(=O)N1CC4=CC=CC=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H35NO3Si/c1-7-20-21(28-29(5,6)23(2,3)4)24-14-13-18(27-24)15-19(24)22(26)25(20)16-17-11-9-8-10-12-17/h8-14,18-21H,7,15-16H2,1-6H3/t18-,19+,20-,21+,24+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)[C@@H]3CC[C@H]([C@@H]3C(=O)OC)C(C)(C)C
InChI: InChI=1S/C26H35NO2/c1-19(21-14-10-7-11-15-21)27(18-20-12-8-6-9-13-20)23-17-16-22(26(2,3)4)24(23)25(28)29-5/h6-15,19,22-24H,16-18H2,1-5H3/t19-,22+,23+,24-/m0/s1
SMILES: CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C
InChI: InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29?,42-27?,43-27?,44-28?,45-28?,46-29?,52-50?/t31-,32-,34-,35+,39-,40+,51?/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
SMILES: C[C@]12[C@@H]([C@H]([C@@]([C@H](O1)CO2)(CC=C)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C24H28O5/c1-3-14-24(25)20-17-28-23(2,29-20)21(26-15-18-10-6-4-7-11-18)22(24)27-16-19-12-8-5-9-13-19/h3-13,20-22,25H,1,14-17H2,2H3/t20-,21-,22-,23-,24+/m1/s1
SMILES: CC(=O)[C@]12CCCC[C@H]1C[C@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)O)C)C
InChI: InChI=1S/C25H38O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h7,18-22,27H,4-6,8-15H2,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
SMILES: C[C@@H]1[C@@H](CC2=CC=CC=C12)NN3C(=O)C4=CC=CC=C4N=C3[C@H](C(C)(C)C)O
InChI: InChI=1S/C23H27N3O2/c1-14-16-10-6-5-9-15(16)13-19(14)25-26-21(20(27)23(2,3)4)24-18-12-8-7-11-17(18)22(26)28/h5-12,14,19-20,25,27H,13H2,1-4H3/t14-,19+,20+/m0/s1
SMILES: COC(=O)[C@]1([C@@H]2[C@@H](CC3=C2C=C(N3CC4=C(SC=C4)Br)C(=O)N5CCCC5)CN1C(=O)C6=CC=CC=C6)CC7=CC=CC=C7
InChI: InChI=1S/C35H34BrN3O4S/c1-43-34(42)35(20-23-10-4-2-5-11-23)30-26(22-39(35)32(40)24-12-6-3-7-13-24)18-28-27(30)19-29(33(41)37-15-8-9-16-37)38(28)21-25-14-17-44-31(25)36/h2-7,10-14,17,19,26,30H,8-9,15-16,18,20-22H2,1H3/t26-,30+,35+/m0/s1
SMILES: C[C@H]1C2=C([C@H]3[C@@H](O1)CC(O3)O[Si](C(C)C)(C(C)C)C(C)C)C(=C(C(=C2O)C4=CC=CC=C4)OC(C)C)O
InChI: InChI=1S/C30H44O6Si/c1-16(2)33-30-25(21-13-11-10-12-14-21)27(31)24-20(9)34-22-15-23(35-29(22)26(24)28(30)32)36-37(17(3)4,18(5)6)19(7)8/h10-14,16-20,22-23,29,31-32H,15H2,1-9H3/t20-,22-,23?,29+/m0/s1
SMILES: CC[C@@]1([C@]2([C@@]1([C@@]3(N=C2N)OCCS3)C#N)C#N)C4=CC=C(C=C4)F
InChI: InChI=1S/C17H15FN4OS/c1-2-14(11-3-5-12(18)6-4-11)15(9-19)13(21)22-17(16(14,15)10-20)23-7-8-24-17/h3-6H,2,7-8H2,1H3,(H2,21,22)/t14-,15-,16+,17+/m0/s1
SMILES: CC(C)(C)[C@@H](CN(C)S(=O)(=O)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC3CC3)C(=O)C(=O)N)CCC24CC4)C(C)(C)C
InChI: InChI=1S/C32H54N6O7S/c1-30(2,3)22(17-37(7)46(8,44)45)35-29(43)36-25(31(4,5)6)28(42)38-16-20-19(11-12-32(20)13-14-32)23(38)27(41)34-21(15-18-9-10-18)24(39)26(33)40/h18-23,25H,9-17H2,1-8H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t19-,20-,21?,22+,23-,25+/m0/s1