EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](O2)C(=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C17H16O4/c1-19-13-7-3-11(4-8-13)15(18)17-16(21-17)12-5-9-14(20-2)10-6-12/h3-10,16-17H,1-2H3/t16-,17-/m1/s1
SMILES: CCNC(=O)NCC1=CC=C(C=C1)C2O[C@@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)CO)C4=CC=CC=C4)CN5CCC6(CC5)OCCO6
InChI: InChI=1S/C35H43N3O6/c1-2-36-34(40)37-22-25-8-14-29(15-9-25)33-43-30(23-38-18-16-35(17-19-38)41-20-21-42-35)31(27-6-4-3-5-7-27)32(44-33)28-12-10-26(24-39)11-13-28/h3-15,30-33,39H,2,16-24H2,1H3,(H2,36,37,40)/t30-,31-,32+,33?/m1/s1
SMILES: C[C@H](C[C@H]1[C@H](C(=C)C(=O)O1)CC(C)C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)CCCO)O)C
InChI: InChI=1S/C34H52O5/c1-20(2)17-27-23(5)33(38)39-31(27)18-21(3)28-13-14-29-24(9-7-15-34(28,29)6)11-12-25-19-30(36)26(10-8-16-35)32(37)22(25)4/h11-12,20-21,26-32,35-37H,4-5,7-10,13-19H2,1-3,6H3/b24-11+,25-12-/t21-,26+,27+,28-,29+,30-,31+,32-,34-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=CC=C5)O)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C39H39N3O5/c1-39-32(36(45)42(38(39)47)26-12-6-3-7-13-26)22-31-29(34(39)25-11-8-14-28(43)21-25)15-16-30-33(31)37(46)41(35(30)44)27-17-19-40(20-18-27)23-24-9-4-2-5-10-24/h2-15,21,27,30-34,43H,16-20,22-23H2,1H3/t30-,31+,32-,33-,34-,39+/m0/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+]4CC[NH+](CC4)CC5=CC=CC=C5)O)C
InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)31-22)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29H,6-7,11-17H2,1-2H3/p+2/t18-,21+,22-,23-,24-,26-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCN([C@@H]1C[C@@H]([C@@H](C=C1)O)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OC
InChI: InChI=1S/C37H45N5O13S2/c1-37(2,3)55-36(45)38-28(35(44)54-4)16-12-13-23-39(56(50,51)33-19-10-8-17-29(33)41(46)47)27-21-22-32(43)31(24-27)40(25-26-14-6-5-7-15-26)57(52,53)34-20-11-9-18-30(34)42(48)49/h5-11,14-15,17-22,27-28,31-32,43H,12-13,16,23-25H2,1-4H3,(H,38,45)/t27-,28-,31-,32+/m0/s1
SMILES: CCN(CC)/C=C/1\C2=C(C(=O)C3=C([C@]2([C@H](OC1=O)COC)C)[C@@H](C[C@]4(C3CC[C@@H]4O)C)OC(=O)C)O
InChI: InChI=1S/C27H37NO8/c1-7-28(8-2)12-15-21-24(32)23(31)20-16-9-10-18(30)26(16,4)11-17(35-14(3)29)22(20)27(21,5)19(13-34-6)36-25(15)33/h12,16-19,30,32H,7-11,13H2,1-6H3/b15-12+/t16?,17-,18+,19-,26+,27+/m1/s1
SMILES: C1C2=CC3=C(C=C2C4=C[C@@H]([C@H]([C@H]([C@@H]4N1)O)O)O)OCO3.Cl
InChI: InChI=1S/C14H15NO5.ClH/c16-9-2-8-7-3-11-10(19-5-20-11)1-6(7)4-15-12(8)14(18)13(9)17;/h1-3,9,12-18H,4-5H2;1H/t9-,12+,13+,14-;/m0./s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2C=NC3=C(C2=O)C4=C(S3)CCCC4
InChI: InChI=1S/C19H25N3O2S/c1-12-6-2-4-8-14(12)21-16(23)10-22-11-20-18-17(19(22)24)13-7-3-5-9-15(13)25-18/h11-12,14H,2-10H2,1H3,(H,21,23)/t12-,14+/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OCC2=CC=CC=C2)N=[N+]=[N-]
InChI: InChI=1S/C15H21N3O4S/c1-2-23-15-12(17-18-16)14(13(20)11(8-19)22-15)21-9-10-6-4-3-5-7-10/h3-7,11-15,19-20H,2,8-9H2,1H3/t11-,12-,13-,14-,15+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2[C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3C(=O)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C31H34O8/c1-31(2)37-20-25(39-31)27-28(34-17-21-11-5-3-6-12-21)26(32)30(38-27)36-19-23-15-9-10-16-24(23)29(33)35-18-22-13-7-4-8-14-22/h3-16,25-28,30,32H,17-20H2,1-2H3/t25-,26-,27+,28-,30-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=C2I)C#N)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H16IN3O7/c1-7(20)23-5-11-12(24-8(2)21)13(25-9(3)22)15(26-11)19-6-18-10(4-17)14(19)16/h6,11-13,15H,5H2,1-3H3/t11-,12-,13-,15-/m1/s1
SMILES: C1=CSC(=C1)CCCC(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)CO
InChI: InChI=1S/C18H22N6O4S/c19-16-14-17(21-8-20-16)24(9-22-14)18-15(27)13(11(7-25)28-18)23-12(26)5-1-3-10-4-2-6-29-10/h2,4,6,8-9,11,13,15,18,25,27H,1,3,5,7H2,(H,23,26)(H2,19,20,21)/t11-,13-,15-,18-/m1/s1
SMILES: CC1=CC=CC2=NC(=CC(=O)N12)COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H23N3O5/c1-12-6-5-9-17-22-14(10-18(25)23(12)17)11-29-21(28)13(2)24-19(26)15-7-3-4-8-16(15)20(24)27/h5-6,9-10,13,15-16H,3-4,7-8,11H2,1-2H3/t13-,15-,16-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H26O12/c1-8(20)24-7-13-14(25-9(2)21)15(26-10(3)22)16(27-11(4)23)17(29-13)28-12(5-18)6-19/h12-19H,5-7H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
SMILES: COC1=CC=CC(=C1[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=C(C=C6)Cl)C(=O)N(C3=O)C7=CC=C(C=C7)Cl)O
InChI: InChI=1S/C33H26Cl2N2O6/c1-43-25-4-2-3-24(38)29(25)27-20-13-14-21-26(32(41)36(30(21)39)18-9-5-16(34)6-10-18)22(20)15-23-28(27)33(42)37(31(23)40)19-11-7-17(35)8-12-19/h2-13,21-23,26-28,38H,14-15H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1C(=O)CO2)F)NC(=O)C3=CC4=C(O3)C=CC(=C4)OC[C@@H]5CN(CCO5)C
InChI: InChI=1S/C27H34FN3O7/c1-15(2)8-20(27(34)31-12-19(28)25-24(31)21(32)14-37-25)29-26(33)23-10-16-9-17(4-5-22(16)38-23)36-13-18-11-30(3)6-7-35-18/h4-5,9-10,15,18-20,24-25H,6-8,11-14H2,1-3H3,(H,29,33)/t18-,19-,20-,24+,25+/m0/s1
SMILES: C1C[C@@H]2[C@@H](N(N=C2/C(=C/C3=CC=CO3)/C1)C(=O)/C=C/C4=CC=CC=C4)C5=CC=CO5
InChI: InChI=1S/C25H22N2O3/c28-23(14-13-18-7-2-1-3-8-18)27-25(22-12-6-16-30-22)21-11-4-9-19(24(21)26-27)17-20-10-5-15-29-20/h1-3,5-8,10,12-17,21,25H,4,9,11H2/b14-13+,19-17+/t21-,25+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CC3=NN(C(=C3F)C(C(F)(F)F)(F)F)C)OCC4=CC=CC=C4)C
InChI: InChI=1S/C21H22F6N2O4/c1-19(2)32-16-15(30-10-11-7-5-4-6-8-11)13(31-18(16)33-19)9-12-14(22)17(29(3)28-12)20(23,24)21(25,26)27/h4-8,13,15-16,18H,9-10H2,1-3H3/t13-,15+,16-,18-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=C1C(=O)CN2C(=O)[C@@]3(CCCC[C@@H]3C)NC2=O)C)C
InChI: InChI=1S/C20H27N3O5/c1-5-28-17(25)16-13(4)21-12(3)15(16)14(24)10-23-18(26)20(22-19(23)27)9-7-6-8-11(20)2/h11,21H,5-10H2,1-4H3,(H,22,27)/t11-,20-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C/C=N/OCCN)O)C)O
InChI: InChI=1S/C23H40N2O3/c1-21-9-6-18(26)15-17(21)3-4-20-19(21)7-10-22(2)16(5-11-23(20,22)27)8-13-25-28-14-12-24/h13,16-20,26-27H,3-12,14-15,24H2,1-2H3/b25-13+/t16-,17+,18-,19-,20+,21-,22+,23-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H18N2O6/c24-19-17-3-1-2-4-18(17)20(25)22(19)14-7-5-13(6-8-14)21(26)29-16-11-9-15(10-12-16)23(27)28/h5-12,17-18H,1-4H2/t17-,18-/m0/s1
SMILES: C1[C@H]2[C@H](C2NC(=O)NC3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=C(C=CC(=C5O1)F)F
InChI: InChI=1S/C20H14ClF2N3O2S/c21-10-3-1-9(2-4-10)14-8-29-20(24-14)26-19(27)25-17-11-7-28-18-13(23)6-5-12(22)16(18)15(11)17/h1-6,8,11,15,17H,7H2,(H2,24,25,26,27)/t11-,15-,17?/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)O
InChI: InChI=1S/C18H25NO4/c1-11-6-4-9-16(12(11)2)19-17(21)13(3)23-18(22)14-7-5-8-15(20)10-14/h5,7-8,10-13,16,20H,4,6,9H2,1-3H3,(H,19,21)/t11-,12-,13-,16-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@H]([C@@H]1C(=O)OC)CO[C@@H](O2)C3=CC=CC=C3
InChI: InChI=1S/C18H22O5/c1-11(19)13-8-9-15-14(16(13)17(20)21-2)10-22-18(23-15)12-6-4-3-5-7-12/h3-7,13-16,18H,8-10H2,1-2H3/t13-,14-,15-,16-,18+/m1/s1
SMILES: C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3C2([C@@H](/C=C/[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
InChI: InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,23-,24-,25+,26-,27+,29-,30?/m0/s1
SMILES: C1CNC(=O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H16ClNO/c18-14-8-6-13(7-9-14)16-15(10-11-19-17(16)20)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,19,20)/t15-,16+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3CCC4=CC=CC=C4C3=NN2C(=O)C5=CC=CS5
InChI: InChI=1S/C23H20N2O2S/c1-27-17-11-8-16(9-12-17)22-19-13-10-15-5-2-3-6-18(15)21(19)24-25(22)23(26)20-7-4-14-28-20/h2-9,11-12,14,19,22H,10,13H2,1H3/t19-,22-/m1/s1
SMILES: CCOC1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3CC4C(=O)N[C@@]5(C[C@@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)O
InChI: InChI=1S/C36H46N4O9/c1-3-47-31-19-30(26-16-15-24(46-2)17-28(26)37-31)48-25-18-29-32(41)39-36(34(43)44)20-22(36)11-7-5-4-6-8-14-27(33(42)40(29)21-25)38-35(45)49-23-12-9-10-13-23/h7,11,15-17,19,22-23,25,27,29H,3-6,8-10,12-14,18,20-21H2,1-2H3,(H,38,45)(H,39,41)(H,43,44)/b11-7-/t22-,25+,27-,29?,36+/m0/s1
SMILES: CC(=O)O[C@H]1CCC[C@]2([C@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC[C@@H]3C(OC(O3)(C)C)(C)C)C
InChI: InChI=1S/C28H50O5/c1-19(29)31-23-12-10-18-28(8)21(14-15-22(23)28)20(11-9-17-25(2,3)30)13-16-24-26(4,5)33-27(6,7)32-24/h20-24,30H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,28-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCCC3=C[C@@H]4[C@H]5CCCCN5C(=O)[C@H]([C@@H]32)[C@@H]4O
InChI: InChI=1S/C22H28N2O4S/c1-14-7-9-16(10-8-14)29(27,28)24-12-4-5-15-13-17-18-6-2-3-11-23(18)22(26)19(20(15)24)21(17)25/h7-10,13,17-21,25H,2-6,11-12H2,1H3/t17-,18-,19-,20-,21-/m1/s1
SMILES: CC(=O)O[C@H]1CCC2=CC=CC=C2[C@H]3[C@@]1(C3(Cl)Cl)[Si](C)(C)C
InChI: InChI=1S/C17H22Cl2O2Si/c1-11(20)21-14-10-9-12-7-5-6-8-13(12)15-16(14,17(15,18)19)22(2,3)4/h5-8,14-15H,9-10H2,1-4H3/t14-,15-,16-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4C[C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C45H39N5O7/c1-53-35-22-18-33(19-23-35)45(32-16-10-5-11-17-32,34-20-24-36(54-2)25-21-34)55-27-37-26-38(57-44(52)31-14-8-4-9-15-31)43(56-37)50-29-48-39-40(46-28-47-41(39)50)49-42(51)30-12-6-3-7-13-30/h3-25,28-29,37-38,43H,26-27H2,1-2H3,(H,46,47,49,51)/t37-,38+,43+/m0/s1
SMILES: C1[C@@H]([C@H](CN(C1=O)CC2=CC=CC=C2)CO)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H20FNO2/c20-17-8-6-15(7-9-17)18-10-19(23)21(12-16(18)13-22)11-14-4-2-1-3-5-14/h1-9,16,18,22H,10-13H2/t16-,18-/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H]2[C@H](SC3=CC=CC=C3NC2=O)C4=CC=CC=C4
InChI: InChI=1S/C23H20N2O3S/c26-22-20(25-23(27)28-15-16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)29-19-14-8-7-13-18(19)24-22/h1-14,20-21H,15H2,(H,24,26)(H,25,27)/t20-,21-/m1/s1
SMILES: C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3OC
InChI: InChI=1S/C23H28N2O4/c1-16-7-3-5-9-20(16)25-22(26)15-29-18-13-11-17(12-14-18)24-23(27)19-8-4-6-10-21(19)28-2/h4,6,8,10-14,16,20H,3,5,7,9,15H2,1-2H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2CCC(CC2)C3=NC4=C(N3)C=C(C=C4)Cl
InChI: InChI=1S/C21H29ClN4O/c1-14-4-2-3-5-17(14)23-20(27)13-26-10-8-15(9-11-26)21-24-18-7-6-16(22)12-19(18)25-21/h6-7,12,14-15,17H,2-5,8-11,13H2,1H3,(H,23,27)(H,24,25)/t14-,17+/m0/s1
SMILES: CCCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C18H25N5O6S/c1-2-7-28-17-19-9-23(22-17)11-5-3-10(4-6-11)20-18(30)21-16-15(27)14(26)13(25)12(8-24)29-16/h3-6,9,12-16,24-27H,2,7-8H2,1H3,(H2,20,21,30)/t12-,13-,14+,15-,16-/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)Cl
InChI: InChI=1S/C40H30Cl3F3N4O5/c1-18-13-20(14-19(2)33(18)51)32-26-11-12-27-31(37(54)49(35(27)52)25-9-7-24(42)8-10-25)28(26)16-29-36(53)50(38(55)39(29,32)21-3-5-23(41)6-4-21)48-34-30(43)15-22(17-47-34)40(44,45)46/h3-11,13-15,17,27-29,31-32,51H,12,16H2,1-2H3,(H,47,48)/t27-,28+,29-,31-,32-,39+/m0/s1
SMILES: C[C@H](C(=O)N)OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChI: InChI=1S/C14H20N2O5/c1-8(12(15)18)21-11(17)6-7-16-13(19)9-4-2-3-5-10(9)14(16)20/h8-10H,2-7H2,1H3,(H2,15,18)/t8-,9+,10+/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)C2=NC(=S)N(N2)C[NH+]3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C19H25ClN4OS/c1-25-17-9-8-14(20)11-15(17)18-21-19(26)24(22-18)12-23-10-4-6-13-5-2-3-7-16(13)23/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,21,22,26)/p+1/t13-,16+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(C3=CC=C(C=C3)OC)O)OC4=CC=CC=C4)N=[N+]=[N-]
InChI: InChI=1S/C24H26N5O8P/c1-15-13-29(24(32)26-22(15)30)21-12-19(27-28-25)20(36-21)14-35-38(33,37-18-6-4-3-5-7-18)23(31)16-8-10-17(34-2)11-9-16/h3-11,13,19-21,23,31H,12,14H2,1-2H3,(H,26,30,32)/t19-,20+,21+,23?,38?/m0/s1
SMILES: C1=CC(=CC=C1[C@H]2[C@@](C2(C#N)C#N)(C#N)C(=[NH2+])C(C#N)C#N)F
InChI: InChI=1S/C16H7FN6/c17-12-3-1-10(2-4-12)13-15(7-20,8-21)16(13,9-22)14(23)11(5-18)6-19/h1-4,11,13,23H/p+1/t13-,16+/m1/s1
SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/[C@@]12[C@@H](O1)CC=C(C2=O)C)OC
InChI: InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H]([C@H](/C(=C/COC(=O)NCC3=CC=C(C=C3)C4=CC=NC=C4)/[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C
InChI: InChI=1S/C46H66N4O11/c1-12-36-46(8)39(49-44(55)61-46)28(4)34(19-22-57-43(54)48-25-31-13-15-32(16-14-31)33-17-20-47-21-18-33)26(2)24-45(7,56-11)40(29(5)37(51)30(6)41(53)59-36)60-42-38(52)35(50(9)10)23-27(3)58-42/h13-21,26-30,35-36,38-40,42,52H,12,22-25H2,1-11H3,(H,48,54)(H,49,55)/b34-19+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,45-,46-/m1/s1
SMILES: C[C@@H](C(=O)OC1=CC=CC=C1)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C17H17NO4/c1-11(17(21)22-12-7-3-2-4-8-12)18-15(19)13-9-5-6-10-14(13)16(18)20/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14-/m0/s1
SMILES: CCCCCCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)OC)O)O)O
InChI: InChI=1S/C27H50O16/c1-3-4-5-6-7-8-9-38-26-22(36)24(43-27-21(35)19(33)23(37-2)14(11-29)41-27)17(31)15(42-26)12-39-25-20(34)18(32)16(30)13(10-28)40-25/h13-36H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
SMILES: CS(=O)(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OS(=O)(=O)C
InChI: InChI=1S/C28H32O9S3/c1-39(29,30)35-20-24-25(37-40(2,31)32)26(33-18-21-12-6-3-7-13-21)27(34-19-22-14-8-4-9-15-22)28(36-24)38-23-16-10-5-11-17-23/h3-17,24-28H,18-20H2,1-2H3/t24-,25+,26+,27-,28+/m1/s1
SMILES: C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@]6(C7=CC(=O)OC7)O)O)C)O)O
InChI: InChI=1S/C29H40O10/c1-15-9-22(31)29(35)24(37-15)38-20-10-16-3-4-19-18(26(16,14-30)12-21(20)39-29)5-6-25(2)27(33,7-8-28(19,25)34)17-11-23(32)36-13-17/h11,14-16,18-22,24,31,33-35H,3-10,12-13H2,1-2H3/t15-,16+,18+,19-,20-,21-,22-,24+,25-,26-,27+,28+,29+/m1/s1
SMILES: C[C@]12CC[C@](C=C1C3=CC(=O)C4[C@]5(CCC(=O)C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)OC
InChI: InChI=1S/C31H44O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22,24H,9-16H2,1-8H3/t22?,24?,27-,28+,29+,30-,31-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)C3=CC=CC=C3)C(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI: InChI=1S/C29H25NO2S2/c1-32-23-19-17-22(18-20-23)30-27(26(28(30)31)21-11-5-2-6-12-21)29(33-24-13-7-3-8-14-24)34-25-15-9-4-10-16-25/h2-20,26-27,29H,1H3/t26-,27-/m0/s1
SMILES: C=CC1=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=C(C=CC(=C6)OC(F)(F)F)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C41H30ClF4N3O6/c1-2-21-3-13-26(14-4-21)48-36(51)29-17-16-28-30(34(29)38(48)53)20-32-37(52)49(47-25-11-9-24(43)10-12-25)39(54)40(32,22-5-7-23(42)8-6-22)35(28)31-19-27(15-18-33(31)50)55-41(44,45)46/h2-16,18-19,29-30,32,34-35,47,50H,1,17,20H2/t29-,30+,32-,34-,35+,40+/m0/s1
SMILES: C[C@@H]([C@H](C(=O)NCCO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=CC=C3I)OC4(O2)CC5=CC=CC=C5C4)O
InChI: InChI=1S/C29H31IN2O8/c1-16(34)24(27(36)31-10-11-33)32-26(35)19-12-22(38-28(37)20-8-4-5-9-21(20)30)25-23(13-19)39-29(40-25)14-17-6-2-3-7-18(17)15-29/h2-9,13,16,22-25,33-34H,10-12,14-15H2,1H3,(H,31,36)(H,32,35)/t16-,22+,23+,24+,25-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(F)F
InChI: InChI=1S/C21H28F2O3/c1-20-8-7-16-14(15(20)4-5-17(20)18(26)11-24)3-2-12-10-13(25)6-9-21(12,16)19(22)23/h10,14-17,19,24H,2-9,11H2,1H3/t14-,15-,16-,17+,20-,21+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN(C)CC(=O)N)C(=O)O)O
InChI: InChI=1S/C12H17N3O5S/c1-5(16)8-10(18)15-9(12(19)20)6(21-11(8)15)3-14(2)4-7(13)17/h5,8,11,16H,3-4H2,1-2H3,(H2,13,17)(H,19,20)/t5-,8+,11-/m1/s1
SMILES: C[C@H]1[C@H](C(=O)N([C@@H]1C(=O)O)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C12H19NO5/c1-6-7(2)9(14)13(8(6)10(15)16)11(17)18-12(3,4)5/h6-8H,1-5H3,(H,15,16)/t6-,7+,8-/m0/s1
SMILES: C1[C@H]([C@@H](CS1(=O)=O)[NH2+]CC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C17H19NO2S/c19-21(20)12-16(15-9-5-2-6-10-15)17(13-21)18-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/p+1/t16-,17+/m0/s1
SMILES: CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C(=O)OC)C
InChI: InChI=1S/C37H60O11/c1-32(2)12-13-37(31(45)46-7)20(14-32)19-8-9-24-33(3)15-21(40)29(48-30-28(44)27(43)26(42)22(17-38)47-30)34(4,18-39)23(33)10-11-35(24,5)36(19,6)16-25(37)41/h8,20-30,38-44H,9-18H2,1-7H3/t20?,21?,22-,23?,24?,25?,26-,27+,28-,29?,30+,33?,34?,35?,36?,37?/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)C3=CC(=C(C=C3)F)F
InChI: InChI=1S/C21H25F2NO4/c1-12-4-3-5-18(13(12)2)24-10-15(9-20(24)26)21(27)28-11-19(25)14-6-7-16(22)17(23)8-14/h6-8,12-13,15,18H,3-5,9-11H2,1-2H3/t12-,13-,15-,18+/m1/s1
SMILES: CN(C)CC1=CN(N=N1)C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N(C)C
InChI: InChI=1S/C16H28N6O/c1-19(2)8-13-9-22(18-17-13)10-14-7-12-5-6-21(14)11-15(12)16(23)20(3)4/h9,12,14-15H,5-8,10-11H2,1-4H3/t12-,14-,15+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)[C@@H](CO)O)I)C
InChI: InChI=1S/C9H15IO5/c1-9(2)14-7-5(10)6(4(12)3-11)13-8(7)15-9/h4-8,11-12H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1
SMILES: CN1CC[C@H]2COC3=C([C@H]2C1)C=C(C=C3Br)OCOC4=CC5=C(C(=C4)Br)OC[C@H]6[C@@H]5CN(CC6)C
InChI: InChI=1S/C27H32Br2N2O4/c1-30-5-3-16-13-32-26-20(22(16)11-30)7-18(9-24(26)28)34-15-35-19-8-21-23-12-31(2)6-4-17(23)14-33-27(21)25(29)10-19/h7-10,16-17,22-23H,3-6,11-15H2,1-2H3/t16-,17-,22-,23-/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCC[C@]3(CCN2C(=O)C)O
InChI: InChI=1S/C21H32N2O2/c1-4-22(5-2)18-11-9-17(10-12-18)20-19-8-6-7-13-21(19,25)14-15-23(20)16(3)24/h9-12,19-20,25H,4-8,13-15H2,1-3H3/t19-,20+,21+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=CC=C6)O)C(=O)N(C5=O)C7=CC=C(C=C7)NC8=CC=CC=C8)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C45H36Cl2N4O6/c1-57-32-17-10-26(11-18-32)45-36(42(54)51(44(45)56)49-38-21-12-27(46)23-37(38)47)24-35-33(40(45)25-6-5-9-31(52)22-25)19-20-34-39(35)43(55)50(41(34)53)30-15-13-29(14-16-30)48-28-7-3-2-4-8-28/h2-19,21-23,34-36,39-40,48-49,52H,20,24H2,1H3/t34-,35+,36-,39-,40-,45+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)NN)NN)O)O)O
InChI: InChI=1S/C6H16N4O4/c7-9-3-5(13)4(12)2(1-11)14-6(3)10-8/h2-6,9-13H,1,7-8H2/t2-,3+,4-,5-,6-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](CS[C@@H]1CCCCC(=O)OC)NC(=O)C2=CC=CC=C2
InChI: InChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16+,18+/m0/s1
SMILES: CCOC(C)OC(C)(C)C(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)OC5CCCCO5)OC6CCCCO6)C)C)C(=O)OCC)(F)F
InChI: InChI=1S/C43H70F2O8/c1-8-47-28(3)53-40(4,5)43(44,45)23-20-32(39(46)48-9-2)34-19-18-33-31-17-16-29-26-30(51-37-14-10-12-24-49-37)27-36(52-38-15-11-13-25-50-38)42(29,7)35(31)21-22-41(33,34)6/h16,28,30-38H,8-15,17-27H2,1-7H3/t28?,30-,31+,32-,33+,34-,35+,36+,37?,38?,41+,42+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(C)(C)C)NC(=O)C
InChI: InChI=1S/C17H25N3O6/c1-9-7-20(16(24)19-14(9)22)13-6-11(18-10(2)21)12(26-13)8-25-15(23)17(3,4)5/h7,11-13H,6,8H2,1-5H3,(H,18,21)(H,19,22,24)/t11-,12+,13+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C=C)CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C24H32O4/c1-4-22(27)28-14-21(26)20-8-7-18-17-6-5-15-13-16(25)9-11-23(15,2)19(17)10-12-24(18,20)3/h4,13,17-20H,1,5-12,14H2,2-3H3/t17-,18+,19-,20-,23+,24+/m1/s1
SMILES: CN1[C@H]([C@@H](N(C1(CC/C=C/C=O)C=C)C)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C24H28N2O/c1-4-24(18-12-7-13-19-27)25(2)22(20-14-8-5-9-15-20)23(26(24)3)21-16-10-6-11-17-21/h4-11,13-17,19,22-23H,1,12,18H2,2-3H3/b13-7+/t22-,23-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(C)SNC3=CC=CC=C3
InChI: InChI=1S/C17H22N3O6PS/c1-11-9-20(17(23)18-16(11)22)15-8-13(14(10-21)25-15)26-27(2,24)28-19-12-6-4-3-5-7-12/h3-7,9,13-15,19,21H,8,10H2,1-2H3,(H,18,22,23)/t13-,14+,15+,27?/m0/s1
SMILES: C1CC(C1)C(=O)N(CC2=CC=CC=C2)[C@@H]3CC(=C[C@@H]([C@H]3O)OC4=CC=CC=C4I)C(=O)NCCO
InChI: InChI=1S/C27H31IN2O5/c28-21-11-4-5-12-23(21)35-24-16-20(26(33)29-13-14-31)15-22(25(24)32)30(27(34)19-9-6-10-19)17-18-7-2-1-3-8-18/h1-5,7-8,11-12,16,19,22,24-25,31-32H,6,9-10,13-15,17H2,(H,29,33)/t22-,24+,25+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=CC=C3C4=CC=CC=C4
InChI: InChI=1S/C24H22N2O5/c27-21(25-20-13-7-6-10-17(20)16-8-2-1-3-9-16)15-31-22(28)14-26-23(29)18-11-4-5-12-19(18)24(26)30/h1-10,13,18-19H,11-12,14-15H2,(H,25,27)/t18-,19-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4C(=O)C=C3C2)CC[C@@H]5O)C)C
InChI: InChI=1S/C26H34O5S/c1-16-4-6-19(7-5-16)32(29,30)31-18-10-12-25(2)17(14-18)15-22(27)24-20-8-9-23(28)26(20,3)13-11-21(24)25/h4-7,15,18,20-21,23-24,28H,8-14H2,1-3H3/t18-,20-,21-,23-,24-,25-,26-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=C(C=C2)Br
InChI: InChI=1S/C18H24BrNO4/c1-12-5-3-4-6-16(12)20-18(22)13(2)24-17(21)11-23-15-9-7-14(19)8-10-15/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,22)/t12-,13-,16+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@H](C)OC(=O)C)CN4CCC5(CC4)OCCO5
InChI: InChI=1S/C31H40N2O8/c1-20-27(18-33-13-11-31(12-14-33)37-15-16-38-31)40-30(41-28(20)24-9-7-23(19-34)8-10-24)25-5-4-6-26(17-25)32-29(36)21(2)39-22(3)35/h4-10,17,20-21,27-28,30,34H,11-16,18-19H2,1-3H3,(H,32,36)/t20-,21+,27+,28+,30+/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OC)/C3=CSC(=N3)N)SC1)C(=O)O.CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C
InChI: InChI=1S/C16H17N5O7S2.C8H11NO5S/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);5-6H,3H2,1-2H3,(H,11,12)/b20-9+;/t10-,14-;5-,6+/m11/s1
SMILES: CC(=C)[C@@H]1[C@@H](OC(N2N1C(=O)N(C2=O)C3=CC=CC=C3)(C)C)C4=CC=CC=C4
InChI: InChI=1S/C22H23N3O3/c1-15(2)18-19(16-11-7-5-8-12-16)28-22(3,4)25-21(27)23(20(26)24(18)25)17-13-9-6-10-14-17/h5-14,18-19H,1H2,2-4H3/t18-,19+/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C)CCCCNC(=O)CBr
InChI: InChI=1S/C36H62BrNO3Si2/c1-34(2,3)42(8,9)40-27-16-18-28-25(22-27)15-17-29-30-19-20-31(41-43(10,11)35(4,5)6)36(30,7)23-26(33(28)29)14-12-13-21-38-32(39)24-37/h16,18,22,26,29-31,33H,12-15,17,19-21,23-24H2,1-11H3,(H,38,39)/t26-,29-,30-,31-,33+,36-/m0/s1
SMILES: CC(=O)[C@@H]1[C@@H](C(=C(C[C@@]1(C)O)NC2=CC=C(C=C2)Br)C(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C23H24BrNO3/c1-14(26)20-19(25-18-11-9-17(24)10-12-18)13-23(3,28)22(15(2)27)21(20)16-7-5-4-6-8-16/h4-12,21-22,25,28H,13H2,1-3H3/t21-,22-,23-/m1/s1
SMILES: CC1([C@H]2CC[C@@]1([C@H](C2)OC(=O)C(=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)CCC6=CC=CC=C6)CS(=O)(=O)C7=CC=CC=C7)C
InChI: InChI=1S/C45H45O5PS/c1-44(2)35-30-31-45(44,33-52(48,49)39-26-16-7-17-27-39)41(32-35)50-43(47)42(40(46)29-28-34-18-8-3-9-19-34)51(36-20-10-4-11-21-36,37-22-12-5-13-23-37)38-24-14-6-15-25-38/h3-27,35,41H,28-33H2,1-2H3/t35-,41-,45-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)[C@@H]3[C@@H]4CC=C[C@@H]4C5=C(N3)C=CC6=CC=CC=C65
InChI: InChI=1S/C30H26N2O/c1-19-12-14-21(15-13-19)30(33)31-23-8-4-7-22(18-23)29-26-11-5-10-25(26)28-24-9-3-2-6-20(24)16-17-27(28)32-29/h2-10,12-18,25-26,29,32H,11H2,1H3,(H,31,33)/t25-,26+,29+/m0/s1
SMILES: CN(C)C(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@@H]2[C@@H]4CC[C@H]3C4)C5=CC=CC=C5
InChI: InChI=1S/C23H26N2O/c1-25(2)23(26)17-10-11-19-18(13-17)20-15-8-9-16(12-15)21(20)22(24-19)14-6-4-3-5-7-14/h3-7,10-11,13,15-16,20-22,24H,8-9,12H2,1-2H3/t15-,16+,20-,21+,22+/m1/s1
SMILES: CC(=O)O[C@@H]1CSC([C@@H]([C@H]1OC(=O)C)OC(=O)C)SC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)C
InChI: InChI=1S/C25H26O9S3/c1-14(26)32-21-13-35-25(24(34-16(3)28)23(21)33-15(2)27)36-19-9-5-17(6-10-19)22(29)18-7-11-20(12-8-18)37(4,30)31/h5-12,21,23-25H,13H2,1-4H3/t21-,23+,24-,25?/m1/s1