EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)CC5=CC=CC=C5
InChI: InChI=1S/C19H18N2O3/c22-15(8-10-4-2-1-3-5-10)20-21-18(23)16-11-6-7-12(14-9-13(11)14)17(16)19(21)24/h1-7,11-14,16-17H,8-9H2,(H,20,22)/t11-,12+,13+,14-,16-,17+
SMILES: C1CC[C@]2(CCN([C@H]([C@@H]2C1)C3=CC4=C(C=C3)OCO4)C(=O)C5=CC=CO5)O
InChI: InChI=1S/C21H23NO5/c23-20(17-5-3-11-25-17)22-10-9-21(24)8-2-1-4-15(21)19(22)14-6-7-16-18(12-14)27-13-26-16/h3,5-7,11-12,15,19,24H,1-2,4,8-10,13H2/t15-,19-,21+/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@@H]([C@@]2(C)CC(=O)OC[C@H]([C@]3(CC[C@@H]4[C@@](O3)(CC[C@@H]([C@@]4(C)CC(=O)OC)C(C)(C)C(=O)OC)C)C)O)C(C)(C)C(=O)OC)C)C=C
InChI: InChI=1S/C43H70O11/c1-15-38(6)20-16-29-40(8,28(17-21-41(29,9)53-38)37(4,5)35(48)51-14)25-33(46)52-26-31(44)43(11)23-19-30-39(7,24-32(45)49-12)27(18-22-42(30,10)54-43)36(2,3)34(47)50-13/h15,27-31,44H,1,16-26H2,2-14H3/t27-,28-,29+,30+,31-,38+,39-,40-,41+,42+,43-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)OCC3=NN=C(O3)C4=CC=CC=C4
InChI: InChI=1S/C20H19N3O5/c24-17(10-11-23-19(25)14-8-4-5-9-15(14)20(23)26)27-12-16-21-22-18(28-16)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2/t14-,15+
SMILES: C[C@H]([C@@H]1C[C@@H]2CC[C@H]1C2)NC(=O)C3=CC=[N+](C=C3)C
InChI: InChI=1S/C16H22N2O/c1-11(15-10-12-3-4-14(15)9-12)17-16(19)13-5-7-18(2)8-6-13/h5-8,11-12,14-15H,3-4,9-10H2,1-2H3/p+1/t11-,12-,14+,15+/m1/s1
SMILES: C[C@@H]([C@H]1C[C@@H]2CC[C@H]1C2)NC(=O)CSC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C18H22N2OS2/c1-11(14-9-12-6-7-13(14)8-12)19-17(21)10-22-18-20-15-4-2-3-5-16(15)23-18/h2-5,11-14H,6-10H2,1H3,(H,19,21)/t11-,12+,13-,14+/m0/s1
SMILES: CC(C)[C@H]([C@@H]1C=C[C@@H]2[C@H](N([P@](=O)(C2=C1)C3=CC=CC=C3)C)C4=CC=CC=C4)O
InChI: InChI=1S/C24H28NO2P/c1-17(2)24(26)19-14-15-21-22(16-19)28(27,20-12-8-5-9-13-20)25(3)23(21)18-10-6-4-7-11-18/h4-17,19,21,23-24,26H,1-3H3/t19-,21+,23-,24-,28-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4Cl)ON2C5=CC=CC=C5
InChI: InChI=1S/C25H22ClN3O3/c1-27(2)17-14-12-16(13-15-17)22-21-23(32-29(22)18-8-4-3-5-9-18)25(31)28(24(21)30)20-11-7-6-10-19(20)26/h3-15,21-23H,1-2H3/t21-,22+,23-/m0/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]([C@H]1CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O2
InChI: InChI=1S/C27H37NO4Si/c1-26(2,3)32-25(29)28-18-17-23-24(31-23)22(28)19-30-33(27(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23+,24-/m1/s1
SMILES: C1=CC=C2C(=C1)N=NN2C(C3=CC=CC=N3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O
InChI: InChI=1S/C22H21N9O4/c32-9-15-17(33)18(34)22(35-15)30-11-26-16-19(24-10-25-21(16)30)27-20(13-6-3-4-8-23-13)31-14-7-2-1-5-12(14)28-29-31/h1-8,10-11,15,17-18,20,22,32-34H,9H2,(H,24,25,27)/t15-,17-,18-,20?,22-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CN2C(=O)CC3=CC=CC=C3C2=O
InChI: InChI=1S/C21H25N3O6/c1-13-6-2-5-9-16(13)22-21(29)23-17(25)12-30-19(27)11-24-18(26)10-14-7-3-4-8-15(14)20(24)28/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H2,22,23,25,29)/t13-,16+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=C(C=C4)F)OCCC5=CN(C6=CC=CC=C65)S(=O)(=O)C7=CC=CC=C7)COCCCCCN
InChI: InChI=1S/C48H53FN2O8S/c49-40-25-23-38(24-26-40)34-58-47-46(57-33-37-17-7-2-8-18-37)45(56-32-36-15-5-1-6-16-36)44(35-54-29-14-4-13-28-50)59-48(47)55-30-27-39-31-51(43-22-12-11-21-42(39)43)60(52,53)41-19-9-3-10-20-41/h1-3,5-12,15-26,31,44-48H,4,13-14,27-30,32-35,50H2/t44-,45-,46+,47-,48-/m1/s1
SMILES: COCO[C@H]1[C@@H](O/C(=C/C2=CC=CC=C2)/C1=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H17NO6/c1-24-12-25-19-17(21)16(11-13-5-3-2-4-6-13)26-18(19)14-7-9-15(10-8-14)20(22)23/h2-11,18-19H,12H2,1H3/b16-11+/t18-,19+/m0/s1
SMILES: C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCC[C@H]2C(=O)NO
InChI: InChI=1S/C16H26N4O5/c1-9(13(17)21)18-15(23)12-7-4-8-20(12)16(24)11-6-3-2-5-10(11)14(22)19-25/h9-12,25H,2-8H2,1H3,(H2,17,21)(H,18,23)(H,19,22)/t9-,10+,11-,12-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC3=CNC4=CC=CC=C43
InChI: InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2/t14-,15+
SMILES: COC(=O)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C41H33ClFN3O8/c1-53-40(52)45-36(48)30-18-17-28-31(34(30)38(45)50)20-32-37(49)46(44-26-13-11-25(43)12-14-26)39(51)41(32,23-7-9-24(42)10-8-23)35(28)29-16-15-27(19-33(29)47)54-21-22-5-3-2-4-6-22/h2-17,19,30-32,34-35,44,47H,18,20-21H2,1H3/t30-,31+,32-,34-,35+,41+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@@H]6[C@@H]7CC[C@@H](C7)[C@@H]6C5=O
InChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24-,25+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)CO)O)O)O)N
InChI: InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(34)11(32)8(39-19)2-37-41(35,36)40-14-12(33)7(1-31)38-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
SMILES: CC#CC[C@@]1([C@@H]2[C@H](O[C@@H]1C3COC(O3)(C)C)OC(O2)(C)C)OC
InChI: InChI=1S/C17H26O6/c1-7-8-9-17(18-6)12(11-10-19-15(2,3)21-11)20-14-13(17)22-16(4,5)23-14/h11-14H,9-10H2,1-6H3/t11?,12-,13+,14-,17-/m1/s1
SMILES: C[C@@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O[Si](C)(C)C(C)(C)C)/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C32H53NO5SSi/c1-21-16-14-12-13-15-17-26(22(2)18-25-20-39-24(4)33-25)37-28(34)19-27(38-40(10,11)31(5,6)7)32(8,9)30(36)23(3)29(21)35/h13,15,18,20-21,23,26-27,29,35H,12,14,16-17,19H2,1-11H3/b15-13-,22-18+/t21-,23+,26+,27+,29-/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C40H59N5O6/c1-26(2)35(43-36(47)27(3)41-39(50)51-25-29-17-11-8-12-18-29)38(49)42-32(21-28-15-9-7-10-16-28)34(46)24-45-23-31-20-14-13-19-30(31)22-33(45)37(48)44-40(4,5)6/h7-12,15-18,26-27,30-35,46H,13-14,19-25H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t27-,30-,31+,32-,33-,34+,35-/m0/s1
SMILES: CC[C@@]12CCCN3[C@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC
InChI: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20+,21+/m1/s1
SMILES: CC(=C[C@H]1[C@H](C1(C)C)C(=O)NC2=CC=C(C=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C
InChI: InChI=1S/C27H36N2O2/c1-16(2)9-22-23(26(22,3)4)24(30)28-20-5-7-21(8-6-20)29-25(31)27-13-17-10-18(14-27)12-19(11-17)15-27/h5-9,17-19,22-23H,10-15H2,1-4H3,(H,28,30)(H,29,31)/t17?,18?,19?,22-,23-,27?/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=C(C(=C(N3)C)C(=O)C)C
InChI: InChI=1S/C20H25N3O5/c1-10-7-5-6-8-14(10)23-19(27)18(26)22(20(23)28)9-15(25)17-11(2)16(13(4)24)12(3)21-17/h10,14,21H,5-9H2,1-4H3/t10-,14-/m0/s1
SMILES: CCCCCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2[C@@H]([C@@H]3CC[C@]2(C3(C)C)C)CN(CC)CC
InChI: InChI=1S/C30H50N2O3/c1-7-10-11-12-13-16-21-34-26-18-15-14-17-25(26)31-28(33)35-27-23(22-32(8-2)9-3)24-19-20-30(27,6)29(24,4)5/h14-15,17-18,23-24,27H,7-13,16,19-22H2,1-6H3,(H,31,33)/t23-,24+,27-,30-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(S2)NC3=CC(=CC=C3)F
InChI: InChI=1S/C18H23FN4OS2/c1-11-5-3-8-15(12(11)2)21-16(24)10-25-18-23-22-17(26-18)20-14-7-4-6-13(19)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,20,22)(H,21,24)/t11-,12+,15-/m0/s1
SMILES: C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)OC)OC)O
InChI: InChI=1S/C26H34O12/c1-26(32)11-17(36-19(28)7-5-13-4-6-15(33-2)16(10-13)34-3)14-8-9-35-24(20(14)26)38-25-23(31)22(30)21(29)18(12-27)37-25/h4-10,14,17-18,20-25,27,29-32H,11-12H2,1-3H3/b7-5+/t14-,17+,18+,20+,21+,22-,23+,24-,25-,26-/m0/s1
SMILES: CC1=C2C(=C(C=C1)Cl)[C@@H]3C=CC[C@@H]3[C@@H](N2)C4=CC(=C(C=C4)OC)[N+](=O)[O-]
InChI: InChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3/t13-,14+,20+/m1/s1
SMILES: C[C@]12C[C@@]3([C@@H]1[C@@H]4C[C@H]2[C@H]3N(C4)C(=O)OC)C(=O)OC
InChI: InChI=1S/C14H19NO4/c1-13-6-14(11(16)18-2)9(13)7-4-8(13)10(14)15(5-7)12(17)19-3/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-,13-,14+/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)CNC(=O)NCC4=CC=CC=C4)CSC5=NN=C(S5)C
InChI: InChI=1S/C31H34N4O4S2/c1-20-27(19-40-31-35-34-21(2)41-31)38-29(39-28(20)25-12-10-24(18-36)11-13-25)26-14-8-23(9-15-26)17-33-30(37)32-16-22-6-4-3-5-7-22/h3-15,20,27-29,36H,16-19H2,1-2H3,(H2,32,33,37)/t20-,27+,28+,29+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](OC([C@@H]2O1)(C3=CC(=CC=C3)Br)O)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C
InChI: InChI=1S/C30H35BrO5Si/c1-28(2,3)37(23-15-8-6-9-16-23,24-17-10-7-11-18-24)33-20-25-26-27(36-29(4,5)35-26)30(32,34-25)21-13-12-14-22(31)19-21/h6-19,25-27,32H,20H2,1-5H3/t25-,26-,27-,30?/m1/s1
SMILES: CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1C3=CC=C(C=C3)C(=C)C)CN2S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C26H30N2O5S/c1-4-25(29)26-23(20-8-6-19(7-9-20)17(2)3)15-18-5-14-24(26)27(16-18)34(32,33)22-12-10-21(11-13-22)28(30)31/h6-13,18,23-24,26H,2,4-5,14-16H2,1,3H3/t18-,23-,24+,26-/m0/s1
SMILES: C[C@H]1CC[C@@H](C2=C1C(=C(C(=C2)C)O)OC3[C@H]([C@H]([C@@H](CO3)O)O)O)[C@@H](C)CCC=C(C)C
InChI: InChI=1S/C25H38O6/c1-13(2)7-6-8-14(3)17-10-9-15(4)20-18(17)11-16(5)21(27)24(20)31-25-23(29)22(28)19(26)12-30-25/h7,11,14-15,17,19,22-23,25-29H,6,8-10,12H2,1-5H3/t14-,15-,17+,19+,22-,23-,25?/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCSC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)OCCC=C
InChI: InChI=1S/C49H61FN2O8S/c1-4-7-28-57-48(55)52(34-35-19-21-37(50)22-20-35)45-33-43(51-59-6-3)41-31-36(15-11-13-25-53)40(18-12-14-26-54)46-42-32-38(56-29-30-61-39-16-9-8-10-17-39)23-24-44(42)60-49(45,47(41)46)58-27-5-2/h4-5,8-10,16-17,19-24,31-32,36,40,45-47,53-54H,1-2,6-7,11-15,18,25-30,33-34H2,3H3/t36-,40+,45-,46+,47+,49+/m0/s1
SMILES: C[C@H]1C=C[C@H]([C@]2([C@@]13[C@H]([C@H]([C@H]4[C@@H]2OC(O4)(C)C)C(O3)(C)C)O[Si](C)(C)C(C)(C)C)C)O
InChI: InChI=1S/C24H42O5Si/c1-14-12-13-15(25)23(9)19-17(26-22(7,8)27-19)16-18(24(14,23)29-21(16,5)6)28-30(10,11)20(2,3)4/h12-19,25H,1-11H3/t14-,15+,16-,17-,18-,19-,23+,24-/m0/s1
SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]1CC(CC2)(C)C)C
InChI: InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1
SMILES: C1[C@@H]([C@@H]2CO[C@@H](C1=O)O2)N3C(=O)C4=CC=CC=C4S3(=O)=O
InChI: InChI=1S/C13H11NO6S/c15-9-5-8(10-6-19-13(9)20-10)14-12(16)7-3-1-2-4-11(7)21(14,17)18/h1-4,8,10,13H,5-6H2/t8-,10-,13+/m0/s1
SMILES: CC1=CC2=C(C3(CC3)[C@@]([C@@H](C2=C1)OC(=O)C)(C)O)C
InChI: InChI=1S/C16H20O3/c1-9-7-12-10(2)16(5-6-16)15(4,18)14(13(12)8-9)19-11(3)17/h7-8,14,18H,5-6H2,1-4H3/t14-,15+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI: InChI=1S/C23H26Cl2N2O4S/c1-23(2,3)13-6-4-12(5-7-13)11-32-22-26-16-8-14(24)15(25)9-17(16)27(22)21-20(30)19(29)18(10-28)31-21/h4-9,18-21,28-30H,10-11H2,1-3H3/t18-,19-,20-,21-/m1/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NNC(=O)CON)N=C(N2)N
InChI: InChI=1S/C12H22N6O3S/c13-12-15-7-6-22-8(11(7)16-12)3-1-2-4-9(19)17-18-10(20)5-21-14/h7-8,11H,1-6,14H2,(H,17,19)(H,18,20)(H3,13,15,16)/t7-,8-,11-/m0/s1
SMILES: CCOC(=O)[C@@]1(C[C@@H]2[C@H]([C@H](O1)[C@H]3COC(O3)(C)C)OC(O2)(C)C)C(=O)C
InChI: InChI=1S/C18H28O8/c1-7-21-15(20)18(10(2)19)8-11-13(25-17(5,6)23-11)14(26-18)12-9-22-16(3,4)24-12/h11-14H,7-9H2,1-6H3/t11-,12-,13-,14-,18-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H]1N2C=NC3=C(N=C(N=C32)N)N)O)O)CO
InChI: InChI=1S/C11H16N6O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H4,12,13,15,16)/t4-,5-,7-,8-/m1/s1
SMILES: CC(=CCC[C@](C)(C1CC[C@@]2(C1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O)C
InChI: InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24?,25-,26-,27-,28?,29?,30+,31?,32-,33-,34+,35+,36-,37-,38+,39+,41+,42-,43-,44-/m1/s1
SMILES: C1=CC=C(C=C1)CCNC2=NC3=C(C(=C2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H23N5O4/c20-12-8-14(21-7-6-11-4-2-1-3-5-11)23-18-15(12)22-10-24(18)19-17(27)16(26)13(9-25)28-19/h1-5,8,10,13,16-17,19,25-27H,6-7,9H2,(H3,20,21,23)/t13-,16-,17-,19-/m1/s1
SMILES: CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC
InChI: InChI=1S/C23H27NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,15,17,20H,9-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1
SMILES: CCCCN1C(=O)[C@H]2[C@H]([NH2+][C@@]3([C@@H]2C1=O)C4=CC=CC=C4N(C3=O)CC=C)CCSC
InChI: InChI=1S/C23H29N3O3S/c1-4-6-13-26-20(27)18-16(11-14-30-3)24-23(19(18)21(26)28)15-9-7-8-10-17(15)25(12-5-2)22(23)29/h5,7-10,16,18-19,24H,2,4,6,11-14H2,1,3H3/p+1/t16-,18+,19+,23-/m1/s1
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
InChI: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22+/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2NC(=O)C3=CC(=O)NC4=CC=CC=C43
InChI: InChI=1S/C20H24N2O2/c1-19(2)12-8-9-20(19,3)16(10-12)22-18(24)14-11-17(23)21-15-7-5-4-6-13(14)15/h4-7,11-12,16H,8-10H2,1-3H3,(H,21,23)(H,22,24)/t12-,16+,20+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)C1=CC2=C(C=C1)NC(=O)C2)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C21H20N2O6/c1-11(23-19(26)14-4-2-3-5-15(14)20(23)27)21(28)29-10-17(24)12-6-7-16-13(8-12)9-18(25)22-16/h2-3,6-8,11,14-15H,4-5,9-10H2,1H3,(H,22,25)/t11-,14+,15+/m0/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OC(=O)C4=CC(=C5C(=C4)OC(O5)(C6=CC=CC=C6)C7=CC=CC=C7)O)OC(=O)C8=CC(=C9C(=C8)OC(O9)(C1=CC=CC=C1)C1=CC=CC=C1)O
InChI: InChI=1S/C58H52O14Si/c1-73(2,3)30-29-63-56-52(67-54(62)38-32-44(60)49-46(34-38)70-58(72-49,41-25-15-7-16-26-41)42-27-17-8-18-28-42)51(50-47(65-56)35-64-55(68-50)36-19-9-4-10-20-36)66-53(61)37-31-43(59)48-45(33-37)69-57(71-48,39-21-11-5-12-22-39)40-23-13-6-14-24-40/h4-28,31-34,47,50-52,55-56,59-60H,29-30,35H2,1-3H3/t47-,50-,51+,52-,55-,56-/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]4[C@H]2O4
InChI: InChI=1S/C13H14O5/c1-14-7-2-4-8(5-3-7)16-10-9-6-15-13(17-9)12-11(10)18-12/h2-5,9-13H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)N=CC2=C(C=CC(=C2)[N+](=O)[O-])O)N=CC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI: InChI=1S/C20H20N4O6/c25-19-7-5-15(23(27)28)9-13(19)11-21-17-3-1-2-4-18(17)22-12-14-10-16(24(29)30)6-8-20(14)26/h5-12,17-18,25-26H,1-4H2/t17-,18-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C18H21ClN2O5/c19-13-7-8-16(21(24)25)14(10-13)18(23)26-11-17(22)20-9-3-5-12-4-1-2-6-15(12)20/h7-8,10,12,15H,1-6,9,11H2/t12-,15-/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O
InChI: InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-7(17)6(16)8(19-9)4(15)3-14/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7-,8-,9-/m1/s1
SMILES: CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C22H28O2.C19H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h2,12,17-20,24H,3-4,6-11,13H2,1H3;11,14-17,21H,3-10H2,1-2H3/t17-,18-,19-,20+,21-,22-;14-,15-,16-,17-,18-,19-/m00/s1
SMILES: CC(=O)N[C@H]1[C@@H](CC(=C[C@@H]1N=[11C](N)N)C(=O)O)[C@@H]([C@@H](CO)O)O
InChI: InChI=1S/C13H22N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h3,7-11,18,20-21H,2,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t7-,8+,9-,10+,11+/m1/s1/i13-1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H22N2O3/c1-12-7-8-13(2)16(11-12)20-17(22)9-10-21-18(23)14-5-3-4-6-15(14)19(21)24/h3-4,7-8,11,14-15H,5-6,9-10H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC
InChI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21-/m1/s1
SMILES: C[C@@H]1[C@H]2[C@@H]([C@@H]([N+]1(CC3=CC=CC=C3)[O-])C)OC(O2)(C)C
InChI: InChI=1S/C16H23NO3/c1-11-14-15(20-16(3,4)19-14)12(2)17(11,18)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t11-,12+,14+,15-,17?
SMILES: CC1=C(SC(=N1)C)C(=O)N[C@H]2CCN3[C@@H]2C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C24H21ClN4O3S/c1-12-21(33-13(2)26-12)23(31)28-19-9-10-29-20(19)22(30)27-18-8-5-15(11-17(18)24(29)32)14-3-6-16(25)7-4-14/h3-8,11,19-20H,9-10H2,1-2H3,(H,27,30)(H,28,31)/t19-,20-/m0/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)O)O
InChI: InChI=1S/C20H24O4/c21-18-11-19(24-13-16-9-5-2-6-10-16)17(20(18)22)14-23-12-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17-,18-,19+,20+/m1/s1
SMILES: C[C@@H]1CCC=C([C@]1(C)CC/C(=C/CC/C(=C\CS(=O)(=O)CCN=C(N)N)/CO)/C)C
InChI: InChI=1S/C23H41N3O3S/c1-18(11-13-23(4)19(2)8-6-9-20(23)3)7-5-10-21(17-27)12-15-30(28,29)16-14-26-22(24)25/h7-8,12,20,27H,5-6,9-11,13-17H2,1-4H3,(H4,24,25,26)/b18-7+,21-12+/t20-,23+/m1/s1
SMILES: CC1(C2=CC=CC=C2N3C1=C([C@H]([C@@](C3=O)(C4=CC=CC=C4)Cl)O)Cl)C
InChI: InChI=1S/C20H17Cl2NO2/c1-19(2)13-10-6-7-11-14(13)23-16(19)15(21)17(24)20(22,18(23)25)12-8-4-3-5-9-12/h3-11,17,24H,1-2H3/t17-,20-/m1/s1
SMILES: CCC[C@]1([C@@H](N=C(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C20H21NO3/c1-3-14-20(19(22)23-2)17(15-10-6-4-7-11-15)21-18(24-20)16-12-8-5-9-13-16/h4-13,17H,3,14H2,1-2H3/t17-,20-/m0/s1
SMILES: CC(C)C(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]([C@H](O1)OC2CCCCC2)I
InChI: InChI=1S/C19H37IO3Si/c1-14(2)19(3,4)24(5,6)21-13-16-12-17(20)18(23-16)22-15-10-8-7-9-11-15/h14-18H,7-13H2,1-6H3/t16-,17+,18-/m0/s1
SMILES: CC(C)OC(=O)[C@H]1[C@H]2[C@@H]3[C@@H]([C@@H]([C@H](ON3O1)O[C@@H]4CCCC[C@H]4C5=CC=CC=C5)[Si](C)(C)C6=CC=CC=C6)OC2=O
InChI: InChI=1S/C31H39NO7Si/c1-19(2)35-30(34)26-24-25-27(37-29(24)33)28(40(3,4)21-15-9-6-10-16-21)31(39-32(25)38-26)36-23-18-12-11-17-22(23)20-13-7-5-8-14-20/h5-10,13-16,19,22-28,31H,11-12,17-18H2,1-4H3/t22-,23+,24+,25+,26+,27-,28-,31-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O
InChI: InChI=1S/C30H29N5O5/c1-38-22-14-12-21(13-15-22)30(19-8-4-2-5-9-19,20-10-6-3-7-11-20)39-16-23-25(36)26(37)29(40-23)35-18-34-24-27(31)32-17-33-28(24)35/h2-15,17-18,23,25-26,29,36-37H,16H2,1H3,(H2,31,32,33)/t23-,25+,26-,29-/m1/s1
SMILES: C1=CSC2=[N+](C(=CC(=O)N21)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H12N2O6S/c14-4-5-8(17)9(18)10(19-5)13-7(16)3-6(15)12-1-2-20-11(12)13/h1-3,5,8-10,14,17-18H,4H2/t5-,8-,9-,10-/m1/s1
SMILES: [C@H]12[C@H](O1)[C@H]3[C@H](O3)C([C@H]4[C@@H]2O4)O
InChI: InChI=1S/C7H8O4/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-8H/t1?,2-,3+,4-,5+,6-,7+
SMILES: C[C@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-/m1/s1
SMILES: CCC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
InChI: InChI=1S/C43H60FN3O10/c1-11-15-32-43(8)35(46-40(52)57-43)26(4)33(48)24(2)22-41(6,53-19-14-16-28-21-29-17-12-13-18-30(29)45-23-28)37(27(5)36(50)42(7,44)39(51)55-32)56-38-34(49)31(47(9)10)20-25(3)54-38/h12-14,16-18,21,23-27,31-32,34-35,37-38,49H,11,15,19-20,22H2,1-10H3,(H,46,52)/b16-14+/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@]23N(O3)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C16H21NO3S/c1-14(2)12-9-10-15(14,3)16(11-12)17(20-16)21(18,19)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/t12-,15-,16+,17?/m1/s1
SMILES: C[C@]1([C@@H](C(=O)N1C([Si](C)(C)C)[Si](C)(C)C)N2[C@H](COC2=O)C3=CC=CC=C3)CCC4=CC=CC=C4
InChI: InChI=1S/C28H40N2O3Si2/c1-28(19-18-21-14-10-8-11-15-21)24(25(31)30(28)27(34(2,3)4)35(5,6)7)29-23(20-33-26(29)32)22-16-12-9-13-17-22/h8-17,23-24,27H,18-20H2,1-7H3/t23-,24-,28-/m1/s1
SMILES: CC1=C(C[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC)C
InChI: InChI=1S/C17H19NO3/c1-10-8-14-15(9-11(10)2)17(20)18(16(14)19)12-4-6-13(21-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1
SMILES: CC(C)[C@@]1(CC[C@]2([C@H]3[C@@H]1[C@H]4[C@@]2([C@H]4C3)C)C)O
InChI: InChI=1S/C15H24O/c1-8(2)15(16)6-5-13(3)9-7-10-11(12(9)15)14(10,13)4/h8-12,16H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+,15-/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=C)O)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C4=CCCCC4(C)C)C
InChI: InChI=1S/C47H68O3/c1-32(2)35(5)20-21-36(6)42-25-26-43-38(17-14-28-47(42,43)10)22-23-39-30-41(31-44(48)37(39)7)50-45(49)29-34(4)16-13-15-33(3)19-24-40-18-11-12-27-46(40,8)9/h13,15-16,18-24,29,32,35-36,41-44,48H,7,11-12,14,17,25-28,30-31H2,1-6,8-10H3/b16-13+,21-20+,24-19+,33-15+,34-29+,38-22+,39-23-/t35-,36+,41+,42+,43?,44+,47+/m0/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=NC=C5
InChI: InChI=1S/C24H21N3O3/c1-15-7-6-8-16(2)20(15)26-23(28)19-21(17-11-13-25-14-12-17)27(30-22(19)24(26)29)18-9-4-3-5-10-18/h3-14,19,21-22H,1-2H3/t19-,21+,22-/m0/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)O)C
InChI: InChI=1S/C22H22ClNO4/c1-13-11-19(20(22(26)27)12-14(13)2)21(25)24-16-5-9-18(10-6-16)28-17-7-3-15(23)4-8-17/h3-10,19-20H,11-12H2,1-2H3,(H,24,25)(H,26,27)/t19-,20-/m0/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NCC(F)(F)F)O
InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)12-24-16(10-13-6-2-1-3-7-13)19(27)25-18-15-9-5-4-8-14(15)11-17(18)26/h1-9,16-18,24,26H,10-12H2,(H,25,27)/t16-,17+,18-/m0/s1
SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)COC(=O)C)OC(=O)C
InChI: InChI=1S/C27H45NO4/c1-17(32-19(3)30)23-9-10-25-22-8-7-20-15-21(28(5)6)11-13-26(20,4)24(22)12-14-27(23,25)16-31-18(2)29/h17,20-25H,7-16H2,1-6H3/t17?,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1
SMILES: C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@@H]3[C@H]4[C@@H]([C@@H]([C@@H]([C@H]3S(=O)(=O)C5=CC=CC=C5)O4)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C36H38O9S/c1-34(2)35(3)19-20-36(34,45-32(35)37)33(38)44-30-28-26(41-21-23-13-7-4-8-14-23)27(42-22-24-15-9-5-10-16-24)29(43-28)31(30)46(39,40)25-17-11-6-12-18-25/h4-18,26-31H,19-22H2,1-3H3/t26-,27+,28-,29+,30-,31-,35+,36-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=CC(=C5)C(=O)O)C6=C(C(=CC(=C6)Br)OC)O
InChI: InChI=1S/C31H24BrNO8/c1-13-8-22(34)20-12-19-17(24(26(20)27(13)35)21-10-15(32)11-23(41-2)28(21)36)6-7-18-25(19)30(38)33(29(18)37)16-5-3-4-14(9-16)31(39)40/h3-6,8-11,18-19,24-25,36H,7,12H2,1-2H3,(H,39,40)/t18-,19+,24+,25-/m0/s1
SMILES: C[C@]1(CC(=O)[C@@H]([C@@H]([C@@H]1C(=O)OC)C2=CC=CC=C2F)C(=O)OC)O
InChI: InChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-6-4-5-7-10(9)18/h4-7,12-14,22H,8H2,1-3H3/t12-,13-,14+,17+/m0/s1
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O.[Na+].[Na+]
InChI: InChI=1S/C18H21NO15.2Na/c20-7-8(21)12(15(25)26)32-17(11(7)24)34-14-10(23)9(22)13(16(27)28)33-18(14)31-6-3-1-5(2-4-6)19(29)30;;/h1-4,7-14,17-18,20-24H,(H,25,26)(H,27,28);;/q;2*+1/p-2/t7-,8-,9-,10-,11+,12-,13-,14+,17-,18+;;/m0../s1
SMILES: CC(C)(CCNS(=O)(=O)C1=CC=C(C=C1)F)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C36H44FN3O11S2/c1-36(2,15-16-38-52(43,44)26-10-8-25(37)9-11-26)22-40(53(45,46)27-12-13-31-32(19-27)50-23-49-31)20-30(41)29(18-24-6-4-3-5-7-24)39-35(42)51-33-21-48-34-28(33)14-17-47-34/h3-13,19,28-30,33-34,38,41H,14-18,20-23H2,1-2H3,(H,39,42)/t28-,29-,30+,33-,34+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)NC2CC([NH2+]C(C2)(C)C)(C)C
InChI: InChI=1S/C17H33N3S/c1-12-8-6-7-9-14(12)19-15(21)18-13-10-16(2,3)20-17(4,5)11-13/h12-14,20H,6-11H2,1-5H3,(H2,18,19,21)/p+1/t12-,14-/m0/s1