EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=NC2=C(N1)C(=NC=N2)N[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)[C@H](CO)O)NC(=O)CNC(=O)CCCCCCCCCCCCCCCF)O)O
InChI: InChI=1S/C30H50FN7O7/c31-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(41)32-16-22(42)37-23-25(43)26(44)30(45-27(23)20(40)17-39)38-29-24-28(34-18-33-24)35-19-36-29/h18-20,23,25-27,30,39-40,43-44H,1-17H2,(H,32,41)(H,37,42)(H2,33,34,35,36,38)/t20-,23+,25+,26+,27-,30-/m0/s1
SMILES: CN1[C@@H]2[C@H]([C@H](C3=C1C=CC=N3)C4CC(=O)N(C4=O)C5=CC=CC=C5)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C27H22N4O4/c1-29-19-13-8-14-28-23(19)21(18-15-20(32)30(25(18)33)16-9-4-2-5-10-16)22-24(29)27(35)31(26(22)34)17-11-6-3-7-12-17/h2-14,18,21-22,24H,15H2,1H3/t18?,21-,22+,24-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)CSC2=C([C@@H]([C@@H](C(=O)N2)C(=O)OC)C3=C(C=C(C=C3)Cl)Cl)C#N
InChI: InChI=1S/C23H19Cl2N3O4S/c1-12-5-3-4-6-17(12)27-18(29)11-33-22-15(10-26)19(14-8-7-13(24)9-16(14)25)20(21(30)28-22)23(31)32-2/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)/t19-,20-/m0/s1
SMILES: CCOC(=O)C1=CC(=CC=C1)NC(=O)O[C@@H]2CC[C@@]3([C@H]([C@]2(C)CO)CC[C@@H]4[C@H]3CC(=O)O4)C
InChI: InChI=1S/C25H33NO7/c1-4-31-22(29)15-6-5-7-16(12-15)26-23(30)33-20-10-11-24(2)17-13-21(28)32-18(17)8-9-19(24)25(20,3)14-27/h5-7,12,17-20,27H,4,8-11,13-14H2,1-3H3,(H,26,30)/t17-,18-,19-,20-,24+,25+/m1/s1
SMILES: CC(C)(C)C1=NC(=NC=C1)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC4=CC=C(C=C4)OC
InChI: InChI=1S/C22H29N5O4/c1-22(2,3)17-9-10-23-20(27-17)25-15-11-30-19-16(12-31-18(15)19)26-21(28)24-13-5-7-14(29-4)8-6-13/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,23,25,27)(H2,24,26,28)/t15-,16-,18+,19+/m0/s1
SMILES: C1CC[NH+]2CCC[C@@H]([C@H]2C1)COC(=O)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C18H22Cl2N2O3/c19-14-7-6-12(10-15(14)20)17(23)21-18(24)25-11-13-4-3-9-22-8-2-1-5-16(13)22/h6-7,10,13,16H,1-5,8-9,11H2,(H,21,23,24)/p+1/t13-,16-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(CN3CCN(CC3)C4=CC=CC=N4)O
InChI: InChI=1S/C20H28N4O3/c25-15(14-24-19(26)16-5-1-2-6-17(16)20(24)27)13-22-9-11-23(12-10-22)18-7-3-4-8-21-18/h3-4,7-8,15-17,25H,1-2,5-6,9-14H2/t15?,16-,17+
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C(=O)C)C=C(C=C4O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H30O12/c1-11-7-18-22(12(2)30)19-9-17(10-21(35)24(19)25(36)23(18)20(34)8-11)41-29-28(40-16(6)33)27(39-15(5)32)26(13(3)37-29)38-14(4)31/h7-10,13,22,26-29,34-35H,1-6H3/t13-,22?,26-,27+,28+,29-/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)[C@H]2CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C43H52N4O11S/c1-4-23-56-43-40(46(3)59(54,55)34-18-13-31(14-19-34)44-28(2)50)26-38(45-57-27-29-11-15-32(16-12-29)47(52)53)36-24-30(9-5-7-21-48)35(10-6-8-22-49)41(42(36)43)37-25-33(51)17-20-39(37)58-43/h4,11-20,24-25,30,35,40-42,48-49,51H,1,5-10,21-23,26-27H2,2-3H3,(H,44,50)/t30-,35+,40-,41+,42+,43+/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@@H]1OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C11H16O8/c1-5(12)17-8-4-16-11(19-7(3)14)9(15)10(8)18-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9-,10-,11+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)SC2=NN=C(N2N)C
InChI: InChI=1S/C14H25N5OS/c1-8-6-5-7-12(9(8)2)16-13(20)10(3)21-14-18-17-11(4)19(14)15/h8-10,12H,5-7,15H2,1-4H3,(H,16,20)/t8-,9-,10+,12+/m0/s1
SMILES: COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC4=C(C=C3)OCO4)OC)OC
InChI: InChI=1S/C23H28O6/c1-24-11-16-7-15-9-20(26-3)21(27-4)10-17(15)23(18(16)12-25-2)14-5-6-19-22(8-14)29-13-28-19/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
InChI: InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
SMILES: C1C[C@@H]([C@H](C1)C(=O)N2CC[NH+]=C2CC3=CC=CC4=CC=CC=C43)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C26H25ClN2O/c27-21-13-11-19(12-14-21)23-9-4-10-24(23)26(30)29-16-15-28-25(29)17-20-7-3-6-18-5-1-2-8-22(18)20/h1-3,5-8,11-14,23-24H,4,9-10,15-17H2/p+1/t23-,24+/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC(=C4)F
InChI: InChI=1S/C21H30FN3O3S/c22-19-6-3-7-20(14-19)29(27,28)25-12-10-23(11-13-25)16-21(26)24-9-8-17-4-1-2-5-18(17)15-24/h3,6-7,14,17-18H,1-2,4-5,8-13,15-16H2/p+1/t17-,18+/m1/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]3C[C@H](O[C@H](O3)C4=CC=CC(=C4)C5=CC=CC(=C5)CNS(=O)(=O)C6=CC=CC=C6)C7=CC=C(C=C7)CO
InChI: InChI=1S/C45H55N3O6S/c1-45(2,3)47-43(50)41-24-23-33-12-7-8-18-40(33)48(41)29-38-27-42(34-21-19-31(30-49)20-22-34)54-44(53-38)37-15-10-14-36(26-37)35-13-9-11-32(25-35)28-46-55(51,52)39-16-5-4-6-17-39/h4-6,9-11,13-17,19-22,25-26,33,38,40-42,44,46,49H,7-8,12,18,23-24,27-30H2,1-3H3,(H,47,50)/t33-,38-,40-,41-,42+,44+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC45SCCS5)C)C
InChI: InChI=1S/C23H34O2S2/c1-15(24)25-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)26-12-13-27-23/h4,17-20H,5-14H2,1-3H3/t17-,18+,19-,20-,21-,22-/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)N2CCCCCCC2)C3=COC4=CC=CC=C4C3=O)CCOCCOCCO
InChI: InChI=1S/C30H41NO8/c1-2-37-30-22(12-16-35-18-19-36-17-15-32)24(25-21-38-26-11-7-6-10-23(26)28(25)33)20-27(39-30)29(34)31-13-8-4-3-5-9-14-31/h6-7,10-11,20-22,24,30,32H,2-5,8-9,12-19H2,1H3/t22-,24-,30+/m0/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=N\N3C(=NNC3=S)COC4=C(C=C(C=C4)C)C
InChI: InChI=1S/C20H22N4O2S/c1-12-4-6-17(14(3)8-12)25-11-19-22-23-20(27)24(19)21-10-15-5-7-18(26-15)16-9-13(16)2/h4-8,10,13,16H,9,11H2,1-3H3,(H,23,27)/b21-10-/t13-,16-/m0/s1
SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](C(C1=O)(C)C)O)/C=C/C(CCC2=CC3=CC=CC=C3C=C2)O
InChI: InChI=1S/C32H42O5/c1-22(2)37-29(34)14-8-6-5-7-13-27-28(31(36)32(3,4)30(27)35)20-19-26(33)18-16-23-15-17-24-11-9-10-12-25(24)21-23/h5,7,9-12,15,17,19-22,26-28,31,33,36H,6,8,13-14,16,18H2,1-4H3/b7-5-,20-19+/t26?,27-,28-,31+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
InChI: InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3/t18-,19-,20+,25-,26-,27+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H33N3O9/c37-33-30(34-27-17-16-26(35(38)39)18-28(27)36(40)41)32(44-21-25-14-8-3-9-15-25)31(43-20-24-12-6-2-7-13-24)29(45-33)22-42-19-23-10-4-1-5-11-23/h1-18,29-34,37H,19-22H2/t29-,30-,31-,32-,33+/m1/s1
SMILES: CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)COC(=O)C)O
InChI: InChI=1S/C23H32O4/c1-5-6-7-8-16-12-20(25)22-18-11-17(14-26-15(2)24)9-10-19(18)23(3,4)27-21(22)13-16/h11-13,18-19,25H,5-10,14H2,1-4H3/t18-,19-/m1/s1
SMILES: C[C@]12CCC[C@@]1([C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@@H]3CC2)C)O
InChI: InChI=1S/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,19-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]([C@H]2[C@@H](OC(O2)(C)C)C(OC)OC)O[C@H]3[C@@H]([C@@H]4[C@H]([C@H](O3)CO)OC(O4)(C)C)OC(C)(C)OC)C
InChI: InChI=1S/C27H48O13/c1-24(2,31-11)39-21-19-17(36-26(5,6)38-19)14(12-28)33-23(21)34-16(15-13-32-25(3,4)35-15)18-20(22(29-9)30-10)40-27(7,8)37-18/h14-23,28H,12-13H2,1-11H3/t14-,15-,16-,17+,18+,19+,20-,21-,23+/m1/s1
SMILES: CCCCCCCC(=O)NC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C14H27NO6/c1-2-3-4-5-6-7-10(17)15-14-13(20)12(19)11(18)9(8-16)21-14/h9,11-14,16,18-20H,2-8H2,1H3,(H,15,17)/t9-,11-,12+,13-,14?/m1/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)COCC=C
InChI: InChI=1S/C33H53NO10/c1-9-13-41-18-24-14-19(3)11-12-25(36)20(4)15-23(17-35)32(21(5)26(37)16-28(38)43-27(24)10-2)44-33-31(40)29(34(7)8)30(39)22(6)42-33/h9,11-12,14,17,20-24,26-27,29-33,37,39-40H,1,10,13,15-16,18H2,2-8H3/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1
SMILES: CCCCC(=O)N(CC1=CC=CC=C1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO
InChI: InChI=1S/C27H33IN2O5/c1-2-3-13-25(32)30(18-19-9-5-4-6-10-19)22-16-20(27(34)29-14-15-31)17-24(26(22)33)35-23-12-8-7-11-21(23)28/h4-12,17,22,24,26,31,33H,2-3,13-16,18H2,1H3,(H,29,34)/t22-,24+,26+/m1/s1
SMILES: CC1=CC(=NC=C1)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]([C@@H]4Br)Br
InChI: InChI=1S/C15H14Br2N2O2/c1-6-2-3-18-9(4-6)19-14(20)10-7-5-8(11(10)15(19)21)13(17)12(7)16/h2-4,7-8,10-13H,5H2,1H3/t7-,8+,10-,11+,12-,13+
SMILES: COC1([C@@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)C4=CC=CC=C4)C#N)OC
InChI: InChI=1S/C20H21N5O2/c1-26-20(27-2)19(12-22)14-9-6-10-15(14)24-16(13-7-4-3-5-8-13)18(19,11-21)17(23)25-20/h3-5,7-8,16,24H,6,9-10H2,1-2H3,(H2,23,25)/p+2/t16-,18-,19-/m1/s1
SMILES: C1CC[C@]2([C@@H](C1)[C@]3(C(=[N+]2[O-])CCC4=NON=C43)O)[NH+]5CCOCC5
InChI: InChI=1S/C16H22N4O4/c21-16-12-3-1-2-6-15(12,19-7-9-23-10-8-19)20(22)13(16)5-4-11-14(16)18-24-17-11/h12,21H,1-10H2/p+1/t12-,15+,16-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](C2=C(C(=C(C=C2)OC3=C(C(=CC(=C3)[C@H](C(=O)N[C@@H](C(=O)N1)C4=CC=C(C=C4)OC)NC(=O)OC(C)(C)C)Br)N=NN5CCCC5)Cl)O[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C52H76BrClN6O10Si2/c1-17-66-49(63)44-46(70-72(30(2)3,31(4)5)32(6)7)36-24-25-38(40(54)45(36)69-71(15,16)52(11,12)13)67-39-29-34(28-37(53)43(39)58-59-60-26-18-19-27-60)42(57-50(64)68-51(8,9)10)48(62)55-41(47(61)56-44)33-20-22-35(65-14)23-21-33/h20-25,28-32,41-42,44,46H,17-19,26-27H2,1-16H3,(H,55,62)(H,56,61)(H,57,64)/t41-,42-,44+,46+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(N=C3OCC4=CC=CC=C4)NC5=CC=C(C=C5)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C36H53N5O5Si2/c1-35(2,3)47(8,9)44-23-29-28(46-48(10,11)36(4,5)6)21-30(45-29)41-24-37-31-32(41)39-34(38-26-17-19-27(42-7)20-18-26)40-33(31)43-22-25-15-13-12-14-16-25/h12-20,24,28-30H,21-23H2,1-11H3,(H,38,39,40)/t28-,29+,30+/m0/s1
SMILES: [B-](F)(F)(F)F.C1[C@H]([C@H]([C@H](OC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C45H44O4P.BF4/c1-7-19-36(20-8-1)32-46-35-43-45(48-34-38-23-11-3-12-24-38)42(47-33-37-21-9-2-10-22-37)31-44(49-43)50(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;2-1(3,4)5/h1-30,42-45H,31-35H2;/q+1;-1/t42-,43-,44?,45-;/m1./s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H40N2O8Si2/c1-12(2)33(13(3)4)29-11-16-20(31-34(32-33,14(5)6)15(7)8)18(26)19(27)21(30-16)24-10-9-17(25)23-22(24)28/h9-10,12-16,18-21,26-27H,11H2,1-8H3,(H,23,25,28)/t16-,18-,19-,20+,21-/m1/s1
SMILES: C1CN(CCC1N2C(=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=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)CC9=CC=CC=C9
InChI: InChI=1S/C46H42N2O5/c49-34-18-16-31(17-19-34)42-35-20-21-36-41(45(53)48(44(36)52)33-22-24-47(25-23-33)28-29-10-4-1-5-11-29)38(35)26-39-43(51)37(30-12-6-2-7-13-30)27-40(50)46(39,42)32-14-8-3-9-15-32/h1-20,27,33,36,38-39,41-42,49H,21-26,28H2/t36-,38+,39-,41-,42-,46-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN6CCC(CC6)(C7=CC=C(C=C7)Cl)O
InChI: InChI=1S/C42H44ClN3O8/c1-27-36(24-45-21-19-42(51,20-22-45)32-13-15-33(43)16-14-32)53-40(54-38(27)30-9-7-28(25-47)8-10-30)31-11-17-34(18-12-31)46-37(48)23-35(39(46)49)44-41(50)52-26-29-5-3-2-4-6-29/h2-18,27,35-36,38,40,47,51H,19-26H2,1H3,(H,44,50)/t27-,35?,36+,38+,40+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(C)C
InChI: InChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-9-12(19(21)22)5-7-15(14)18/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13+,16+/m0/s1
SMILES: CCOC(=O)[C@@H]1CCC(=O)N1C[C@H]2[C@@H](N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H24N2O4/c1-2-29-23(28)19-13-14-20(26)24(19)15-18-21(16-9-5-3-6-10-16)25(22(18)27)17-11-7-4-8-12-17/h3-12,18-19,21H,2,13-15H2,1H3/t18-,19-,21-/m0/s1
SMILES: CC(=O)OC[C@H]([C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)N=C=S)OC(=O)C
InChI: InChI=1S/C14H19NO7S/c1-7(16)18-5-9(19-8(2)17)11-10(15-6-23)12-13(20-11)22-14(3,4)21-12/h9-13H,5H2,1-4H3/t9-,10-,11-,12-,13-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](N[C@@H](CC1=N)C2=C(C(=CC=C2)OC)O)C3=C(C(=CC=C3)OC)O
InChI: InChI=1S/C22H26N2O6/c1-4-30-22(27)18-14(23)11-15(12-7-5-9-16(28-2)20(12)25)24-19(18)13-8-6-10-17(29-3)21(13)26/h5-10,15,18-19,23-26H,4,11H2,1-3H3/t15-,18+,19+/m0/s1
SMILES: C[C@H](/C=C/[C@@H](C)C(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)Cl)C)C
InChI: InChI=1S/C28H45ClO/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,17-25H,9-16H2,1-6H3/b8-7+/t18-,19-,20+,21-,22+,23+,24-,25-,27-,28-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C13H11Cl2NO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8+,12-/m0/s1
SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)COC(=O)C5CCCC5
InChI: InChI=1S/C22H28N2O2/c1-24-12-14(13-26-22(25)15-5-2-3-6-15)9-18-17-7-4-8-19-21(17)16(11-23-19)10-20(18)24/h4,7-8,11,14-15,18,20,23H,2-3,5-6,9-10,12-13H2,1H3/t14-,18-,20-/m1/s1
SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC2=CC=CC=C2)[C@H]3C(=O)C=C([C@](O3)(CCCO[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC)CO)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)Br
InChI: InChI=1S/C44H52BrNO12/c1-28(2)33-27-56-43(50)46(33)41(49)32(22-29-14-7-4-8-15-29)37-34(48)23-36(45)44(51,58-37)20-13-21-53-40-39(55-26-31-18-11-6-12-19-31)38(35(24-47)57-42(40)52-3)54-25-30-16-9-5-10-17-30/h4-12,14-19,23,28,32-33,35,37-40,42,47,51H,13,20-22,24-27H2,1-3H3/t32-,33+,35+,37-,38+,39-,40-,42-,44+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=NC=C(O5)C6=CC=NC=C6
InChI: InChI=1S/C39H48N6O5/c1-39(2,3)43-38(49)32-24-44(25-35-41-22-34(50-35)27-13-15-40-16-14-27)17-18-45(32)23-30(46)20-29(19-26-9-5-4-6-10-26)37(48)42-36-31-12-8-7-11-28(31)21-33(36)47/h4-16,22,29-30,32-33,36,46-47H,17-21,23-25H2,1-3H3,(H,42,48)(H,43,49)/t29-,30+,32+,33-,36+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)NC3=CC=C(C=C3)C4=NC=CS4
InChI: InChI=1S/C20H21N3O3S/c24-17(22-14-7-5-13(6-8-14)18-21-10-12-27-18)9-11-23-19(25)15-3-1-2-4-16(15)20(23)26/h5-8,10,12,15-16H,1-4,9,11H2,(H,22,24)/t15-,16-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)NCC4=CC=CC=C4)CN(C)[C@@H](C)[C@@H](C5=CC=CC=C5)O
InChI: InChI=1S/C37H43N3O5/c1-25-33(23-40(3)26(2)34(42)29-12-8-5-9-13-29)44-36(45-35(25)30-16-14-28(24-41)15-17-30)31-18-20-32(21-19-31)39-37(43)38-22-27-10-6-4-7-11-27/h4-21,25-26,33-36,41-42H,22-24H2,1-3H3,(H2,38,39,43)/t25-,26+,33+,34+,35+,36+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4=CC(=C(C=C34)[Si](C)(C)C(C)(C)C)OC(=O)C5=CC=C(C=C5)Br
InChI: InChI=1S/C37H55BrO3Si2/c1-35(2,3)42(8,9)32-23-29-25(22-31(32)40-34(39)24-12-15-26(38)16-13-24)14-17-28-27(29)20-21-37(7)30(28)18-19-33(37)41-43(10,11)36(4,5)6/h12-13,15-16,22-23,27-28,30,33H,14,17-21H2,1-11H3/t27?,28?,30?,33-,37-/m0/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=CS5
InChI: InChI=1S/C22H17ClN2O3S/c1-13-4-2-5-16(12-13)24-21(26)18-19(17-6-3-11-29-17)25(28-20(18)22(24)27)15-9-7-14(23)8-10-15/h2-12,18-20H,1H3/t18-,19-,20+/m0/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC(C2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
InChI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17?,19?,20-,21-,22-/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=COC5=C(C4)C=C(C=C5)O)C(=O)N(C3=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)[C@@H]9[C@H]1C(=O)N(C9=O)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1
InChI: InChI=1S/C49H34N4O8/c54-31-17-20-38-27(22-31)21-28(24-59-38)41-32-18-19-33-42(48(57)52(46(33)55)29-13-9-25(10-14-29)44-50-36-5-1-3-7-39(36)60-44)34(32)23-35-43(41)49(58)53(47(35)56)30-15-11-26(12-16-30)45-51-37-6-2-4-8-40(37)61-45/h1-18,20,22,24,33-35,41-43,54H,19,21,23H2/t33-,34+,35+,41-,42-,43+/m0/s1
SMILES: C[C@H]1C[C@@H]2[C@@H]([C@@]2(C=C1)/C=C/C3=CC=CC=C3)C
InChI: InChI=1S/C17H20/c1-13-8-10-17(14(2)16(17)12-13)11-9-15-6-4-3-5-7-15/h3-11,13-14,16H,12H2,1-2H3/b11-9+/t13-,14+,16-,17-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)O)CCCCO)CCCCO)SCCC6=CC=NC=C6
InChI: InChI=1S/C41H49N3O8S/c1-2-22-50-41-38(53-23-17-28-15-18-42-19-16-28)26-36(43-51-27-29-9-11-31(12-10-29)44(48)49)34-24-30(7-3-5-20-45)33(8-4-6-21-46)39(40(34)41)35-25-32(47)13-14-37(35)52-41/h2,9-16,18-19,24-25,30,33,38-40,45-47H,1,3-8,17,20-23,26-27H2/t30-,33+,38-,39+,40+,41+/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C=C2[C@@]1(CC3=C(C(=O)OC3=C2)C)C)OC(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H34O5Si/c1-13-17-12-23(7)14(2)20(28-29(8,9)22(4,5)6)19(26-15(3)24)11-16(23)10-18(17)27-21(13)25/h10-11,14,19-20H,12H2,1-9H3/t14-,19-,20+,23+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)[C@@H]2[C@@H](C2(C)C)C=C(Cl)Cl
InChI: InChI=1S/C16H18Cl2N2O2/c1-9(21)19-10-4-6-11(7-5-10)20-15(22)14-12(8-13(17)18)16(14,2)3/h4-8,12,14H,1-3H3,(H,19,21)(H,20,22)/t12-,14-/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=C(C=C3)O)C=C(Br)Br)C
InChI: InChI=1S/C22H19Br2NO4/c1-22(2)17(11-19(23)24)20(22)21(27)29-18(12-25)13-4-3-5-16(10-13)28-15-8-6-14(26)7-9-15/h3-11,17-18,20,26H,1-2H3/t17-,18+,20-/m0/s1
SMILES: C1CCC(CC1)/C=C/2\CC[C@H]3[C@H]2C[C@@H]([C@H]3OC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C[Si]C7=CC=CC=C7
InChI: InChI=1S/C41H44OSi/c1-6-16-31(17-7-1)28-32-26-27-38-39(32)29-33(30-43-37-24-14-5-15-25-37)40(38)42-41(34-18-8-2-9-19-34,35-20-10-3-11-21-35)36-22-12-4-13-23-36/h2-5,8-15,18-25,28,31,33,38-40H,1,6-7,16-17,26-27,29-30H2/b32-28+/t33-,38+,39+,40-/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)CNC(=O)COC(=O)[C@@H]2C[C@@H]3C[C@H]2C=C3
InChI: InChI=1S/C19H21NO5/c1-24-18(22)14-5-2-12(3-6-14)10-20-17(21)11-25-19(23)16-9-13-4-7-15(16)8-13/h2-7,13,15-16H,8-11H2,1H3,(H,20,21)/t13-,15+,16+/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC5=CC=CC(=N5)C)OCC=C)CCCCO)CCCCO)C(=O)CCC6CCCC6
InChI: InChI=1S/C47H67N3O7/c1-5-25-50(44(53)24-21-34-16-8-9-17-34)43-31-41(49-56-7-3)39-29-35(18-10-12-26-51)38(20-11-13-27-52)45-40-30-37(54-32-36-19-14-15-33(4)48-36)22-23-42(40)57-47(43,46(39)45)55-28-6-2/h6,14-15,19,22-23,29-30,34-35,38,43,45-46,51-52H,2,5,7-13,16-18,20-21,24-28,31-32H2,1,3-4H3/t35-,38+,43-,45+,46+,47+/m0/s1
SMILES: C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)O)OC(=O)NCCN4CCCCC4)(C)C)O)C)O)C=C
InChI: InChI=1S/C28H46N2O7/c1-7-25(4)17-19(32)28(35)26(5)18(31)11-12-24(2,3)21(26)20(22(33)27(28,6)37-25)36-23(34)29-13-16-30-14-9-8-10-15-30/h7,18,20-22,31,33,35H,1,8-17H2,2-6H3,(H,29,34)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O.C([C@H]([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O
InChI: InChI=1S/C17H19NO3.C6H12O7/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,10-11,13,16,19-20H,6-8H2,1H3;2-5,7-11H,1H2,(H,12,13)/t10?,11-,13+,16+,17+;2-,3+,4-,5+/m11/s1
SMILES: CC1=C[C@@H]2C[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)NC5=CC(=CC=C5)OC
InChI: InChI=1S/C24H22N2O4/c1-13-9-15-11-19(13)21-20(15)23(28)26(24(21)29)17-7-3-5-14(10-17)22(27)25-16-6-4-8-18(12-16)30-2/h3-10,12,15,19-21H,11H2,1-2H3,(H,25,27)/t15-,19-,20-,21-/m1/s1
SMILES: C[C@@]12C[C@@H](CC(=O)N1[C@H]([C@@H](O2)C3=CC=CC=C3)COC)CCCCCl
InChI: InChI=1S/C20H28ClNO3/c1-20-13-15(8-6-7-11-21)12-18(23)22(20)17(14-24-2)19(25-20)16-9-4-3-5-10-16/h3-5,9-10,15,17,19H,6-8,11-14H2,1-2H3/t15-,17+,19+,20-/m1/s1
SMILES: C[C@]12[C@H](C3C4=CC=CC=C4C1C5=CC=CC=C35)C(=O)N(C2=O)C6=CC=CC=C6OC
InChI: InChI=1S/C26H21NO3/c1-26-22-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)22)23(26)24(28)27(25(26)29)19-13-7-8-14-20(19)30-2/h3-14,21-23H,1-2H3/t21?,22?,23-,26-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC=CC=C6OCCO)C)C7=CC(=NN7C)C8=C(C9=C(S8)C=CC(=C9)Cl)C
InChI: InChI=1S/C44H41ClN4O6S/c1-5-24-10-13-26(14-11-24)48-40(51)29-16-15-27-31(37(29)42(48)53)21-32-41(52)49(43(54)44(32,3)38(27)28-8-6-7-9-34(28)55-19-18-50)36-22-33(46-47(36)4)39-23(2)30-20-25(45)12-17-35(30)56-39/h6-15,17,20,22,29,31-32,37-38,50H,5,16,18-19,21H2,1-4H3/t29-,31+,32-,37-,38+,44+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)O)O.Cl
InChI: InChI=1S/C18H29N7O8.ClH/c19-18(20)21-3-1-2-8-16(32)22-6-11(26)23-10(5-12(27)28)17(33)25-9-4-7(15(31)24-8)13(29)14(9)30;/h7-10,13-14,29-30H,1-6H2,(H,22,32)(H,23,26)(H,24,31)(H,25,33)(H,27,28)(H4,19,20,21);1H/t7-,8-,9+,10-,13-,14-;/m0./s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)COCC(=O)[O-])NC2=O
InChI: InChI=1S/C17H19N3O6/c1-10-2-4-11(5-3-10)20-16(24)15-12(18-17(20)25)6-7-19(15)13(21)8-26-9-14(22)23/h2-5,12,15H,6-9H2,1H3,(H,18,25)(H,22,23)/p-1/t12-,15+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)C(=O)C2=C
InChI: InChI=1S/C26H36O8/c1-12-16-8-17(32-13(2)27)22-25(7)18(24(5,6)19(30)10-20(25)33-14(3)28)9-21(34-15(4)29)26(22,11-16)23(12)31/h16-22,30H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,21+,22+,25+,26+/m1/s1
SMILES: CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)C
InChI: InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,30+,31+,33+,34+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H](OC(O2)C3=CC=CC=C3)C[S+]4C[C@@H]([C@H]([C@@H]4COCC5=CC=C(C=C5)OC)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC)OS(=O)(=O)O)C
InChI: InChI=1S/C45H54O14S2/c1-45(2)55-26-37(58-45)42-43(59-61(46,47)48)39(56-44(57-42)33-9-7-6-8-10-33)29-60-28-38(53-24-31-13-19-35(50-4)20-14-31)41(54-25-32-15-21-36(51-5)22-16-32)40(60)27-52-23-30-11-17-34(49-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3/p+1/t37-,38+,39+,40+,41-,42-,43-,44?,60?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@]1(COCOC)[C@@H]([C@H]2COC3(O2)CCCCC3)OCOC)CO)O)OCOC
InChI: InChI=1S/C24H43NO12/c1-16(27)25-21-20(33-14-30-3)19(28)17(10-26)37-24(21,12-32-13-29-2)22(34-15-31-4)18-11-35-23(36-18)8-6-5-7-9-23/h17-22,26,28H,5-15H2,1-4H3,(H,25,27)/t17-,18-,19-,20+,21-,22-,24-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC3=CC4=C(CCC4)C=C3
InChI: InChI=1S/C20H24N2O3/c23-18(21-15-9-8-13-4-3-5-14(13)12-15)10-11-22-19(24)16-6-1-2-7-17(16)20(22)25/h8-9,12,16-17H,1-7,10-11H2,(H,21,23)/t16-,17-/m1/s1
SMILES: COC(=O)[C@H]1CC=C(C[C@H]1C(=O)OC)C(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H20O5/c1-23-18(21)15-10-9-14(12-16(15)19(22)24-2)17(20)11-8-13-6-4-3-5-7-13/h3-9,11,15-16H,10,12H2,1-2H3/b11-8+/t15-,16+/m0/s1
SMILES: CCCCC/C=C\CC/C=C/C([C@@H]1C[C@H]1[C@@H]2CCCC(=O)O2)O
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-12-18(21)16-15-17(16)19-13-11-14-20(22)23-19/h6-7,10,12,16-19,21H,2-5,8-9,11,13-15H2,1H3/b7-6-,12-10+/t16-,17-,18?,19+/m1/s1
SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O)C5=CC=C(C=C5)CNCC6=CC=CN6
InChI: InChI=1S/C33H34N4O7/c1-37(2)27-22-13-18-12-21-20(17-7-5-16(6-8-17)14-35-15-19-4-3-11-36-19)9-10-23(38)25(21)28(39)24(18)30(41)33(22,44)31(42)26(29(27)40)32(34)43/h3-11,18,22,24,26-27,35-36,38,44H,12-15H2,1-2H3,(H2,34,43)/t18-,22-,24?,26?,27-,33-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)[C@H]2[C@@H]([NH2+]2)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C16H14N2O4/c1-22-11-8-6-10(7-9-11)16(19)15-14(17-15)12-4-2-3-5-13(12)18(20)21/h2-9,14-15,17H,1H3/p+1/t14-,15+/m0/s1
SMILES: CC(C)(C)O[C@H]1[C@H]2[C@@H]3C[C@@H]([C@H]2[C@@H]([C@H]1C3=O)OCC4=CC=CC=C4)C(C)(C)O
InChI: InChI=1S/C23H32O4/c1-22(2,3)27-21-16-14-11-15(23(4,5)25)17(16)20(18(21)19(14)24)26-12-13-9-7-6-8-10-13/h6-10,14-18,20-21,25H,11-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4Br)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C26H16BrNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20-,21+/m0/s1