EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCC[C@@H]1OC(=O)C2=C(NC(=O)N[C@@H]2C3=CC=CC=C3)C
InChI: InChI=1S/C18H22N2O3/c1-11-7-6-10-14(11)23-17(21)15-12(2)19-18(22)20-16(15)13-8-4-3-5-9-13/h3-5,8-9,11,14,16H,6-7,10H2,1-2H3,(H2,19,20,22)/t11-,14+,16-/m1/s1
SMILES: [3H][C@]1([C@H]([C@H]([C@@H](O1)CO)O)O)COP(=O)(O)O
InChI: InChI=1S/C6H13O8P/c7-1-3-5(8)6(9)4(14-3)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-,6+/m0/s1/i4T
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=C(C=C2)OCP(=O)(O)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C34H43N2O9P/c1-34(2,3)45-33(40)35-28(18-22-9-5-4-6-10-22)29(37)20-25(17-23-13-15-26(16-14-23)44-21-46(41,42)43)32(39)36-31-27-12-8-7-11-24(27)19-30(31)38/h4-16,25,28-31,37-38H,17-21H2,1-3H3,(H,35,40)(H,36,39)(H2,41,42,43)/t25-,28-,29-,30+,31-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)CSCC4=NNN=C4
InChI: InChI=1S/C19H20N6O4S2/c20-13(10-4-2-1-3-5-10)16(26)22-14-17(27)25-15(19(28)29)11(8-31-18(14)25)7-30-9-12-6-21-24-23-12/h1-6,13-14,18H,7-9,20H2,(H,22,26)(H,28,29)(H,21,23,24)/t13?,14-,18-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCOC
InChI: InChI=1S/C16H25N3O6/c1-11-5-3-4-6-16(11)14(22)19(15(23)18-16)9-13(21)25-10-12(20)17-7-8-24-2/h11H,3-10H2,1-2H3,(H,17,20)(H,18,23)/t11-,16-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](OC(O2)N=[N+]=[N-])C3=CC=CC=C3
InChI: InChI=1S/C15H13N3O2/c16-18-17-15-19-13(11-7-3-1-4-8-11)14(20-15)12-9-5-2-6-10-12/h1-10,13-15H/t13-,14-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=C(C=C8)C(=O)O)O
InChI: InChI=1S/C39H28BrClN2O8/c40-20-9-14-30(44)28(15-20)33-24-12-13-26-32(36(48)42(34(26)46)23-10-11-25(37(49)50)31(45)17-23)27(24)18-29-35(47)43(22-8-4-7-21(41)16-22)38(51)39(29,33)19-5-2-1-3-6-19/h1-12,14-17,26-27,29,32-33,44-45H,13,18H2,(H,49,50)/t26-,27+,29-,32-,33+,39+/m0/s1
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O)O)CO)O)O
InChI: InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+/t11-,13+,15+,16-,17+,18-,19-,20+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C42H34BrNO6/c43-28-13-15-29(16-14-28)44-40(48)32-20-19-31-34(37(32)41(44)49)23-35-39(47)33(25-7-3-1-4-8-25)24-36(46)42(35,27-9-5-2-6-10-27)38(31)26-11-17-30(18-12-26)50-22-21-45/h1-19,24,32,34-35,37-38,45H,20-23H2/t32-,34+,35-,37-,38-,42-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CO3)O[C@@H]1OC4=CC=C(C=C4)OC)O
InChI: InChI=1S/C20H23NO8/c1-11(22)21-16-17(23)18-15(10-26-19(29-18)14-4-3-9-25-14)28-20(16)27-13-7-5-12(24-2)6-8-13/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)/t15-,16-,17-,18+,19+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H](N=C2C(Cl)Cl)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C24H19Cl2FN2O3S/c1-15-7-13-19(14-8-15)33(31,32)29-21(22(30)17-9-11-18(27)12-10-17)20(28-24(29)23(25)26)16-5-3-2-4-6-16/h2-14,20-21,23H,1H3/t20-,21+/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)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8C=NC(=C8Cl)Cl
InChI: InChI=1S/C40H44Cl2N4O4/c1-24-34(21-46-23-44-36(41)37(46)42)49-38(50-35(24)30-10-8-25(22-47)9-11-30)33-7-3-6-32(16-33)31-5-2-4-26(15-31)20-43-39(48)45-40-17-27-12-28(18-40)14-29(13-27)19-40/h2-11,15-16,23-24,27-29,34-35,38,47H,12-14,17-22H2,1H3,(H2,43,45,48)/t24-,27?,28?,29?,34+,35+,38+,40?/m1/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC4=C(C(=CC=C4)OC)OC3=O
InChI: InChI=1S/C21H24O5/c1-20(2)13-8-9-21(20,3)16(11-13)25-18(22)14-10-12-6-5-7-15(24-4)17(12)26-19(14)23/h5-7,10,13,16H,8-9,11H2,1-4H3/t13-,16+,21+/m0/s1
SMILES: CN([C@@H]1[C@H](C2=CC=CC3=C2C1=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI: InChI=1S/C25H21ClN2O2S/c1-28(19-9-3-2-4-10-19)25-22-12-6-8-17-7-5-11-21(23(17)22)24(25)27-31(29,30)20-15-13-18(26)14-16-20/h2-16,24-25,27H,1H3/t24-,25-/m0/s1
SMILES: C1CC2(CCC1[C@@H]([C@H]2C(=O)NC3=CC=CC=C3)C(=O)N)C(=O)O
InChI: InChI=1S/C17H20N2O4/c18-14(20)12-10-6-8-17(9-7-10,16(22)23)13(12)15(21)19-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H2,18,20)(H,19,21)(H,22,23)/t10?,12-,13-,17?/m0/s1
SMILES: CCO[C@@H]1CC[C@@H]\2[C@@]1(CCCC/C2=C\[Si](C)(C)C)O
InChI: InChI=1S/C16H30O2Si/c1-5-18-15-10-9-14-13(12-19(2,3)4)8-6-7-11-16(14,15)17/h12,14-15,17H,5-11H2,1-4H3/b13-12+/t14-,15+,16+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1N[C@@H](C)C(=O)NC2=CC=C(C=C2)NC(=O)C
InChI: InChI=1S/C18H27N3O2/c1-12-6-4-5-7-17(12)19-13(2)18(23)21-16-10-8-15(9-11-16)20-14(3)22/h8-13,17,19H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t12-,13-,17+/m0/s1
SMILES: CC(=O)S[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C36H30O10S/c1-23(37)47-36-31(45-35(41)27-20-12-5-13-21-27)30(44-34(40)26-18-10-4-11-19-26)29(46-36)28(43-33(39)25-16-8-3-9-17-25)22-42-32(38)24-14-6-2-7-15-24/h2-21,28-31,36H,22H2,1H3/t28-,29+,30+,31-,36+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@]1(CCC3CCOC3)C(=O)OC)CCC[C@]24CO4)COC(=O)C)OC(=O)C
InChI: InChI=1S/C25H38O8/c1-16-12-21(33-18(3)27)25(15-31-17(2)26)20(6-5-9-23(25)14-32-23)24(16,22(28)29-4)10-7-19-8-11-30-13-19/h16,19-21H,5-15H2,1-4H3/t16-,19?,20-,21+,23+,24-,25+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC[C@@H](C)C(=O)O)C
InChI: InChI=1S/C19H30O7/c1-10-5-6-14-12(3)16(22-9-11(2)15(20)21)23-17-19(14)13(10)7-8-18(4,24-17)25-26-19/h10-14,16-17H,5-9H2,1-4H3,(H,20,21)/t10-,11-,12-,13+,14+,16+,17-,18-,19-/m1/s1
SMILES: C=CCO[C@H]1[C@]2(COC(=O)N2)C3=CC=CC=C3N1S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O5S/c1-2-12-25-17-19(13-26-18(22)20-19)15-10-6-7-11-16(15)21(17)27(23,24)14-8-4-3-5-9-14/h2-11,17H,1,12-13H2,(H,20,22)/t17-,19-/m0/s1
SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H25N3O3/c25-19(15-24-20(26)17-8-4-5-9-18(17)21(24)27)23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-7,17-18H,8-15H2/p+1/t17-,18+
SMILES: COC1=CC=CC=C1NC2=NN(C(=S)S2)CN3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C19H26N4OS2/c1-24-17-11-5-3-9-15(17)20-18-21-23(19(25)26-18)13-22-12-6-8-14-7-2-4-10-16(14)22/h3,5,9,11,14,16H,2,4,6-8,10,12-13H2,1H3,(H,20,21)/t14-,16+/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@H](OC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H19NO/c1-4-10-17(11-5-1)16-20-21(18-12-6-2-7-13-18)24-22(23-20)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21-/m1/s1
SMILES: C/C/1=C\C=C(/[C@H](C/C(=C/CC[C@@]2([C@H](O2)CC1)C)/C)OC(=O)C)\C(C)C
InChI: InChI=1S/C22H34O3/c1-15(2)19-11-9-16(3)10-12-21-22(6,25-21)13-7-8-17(4)14-20(19)24-18(5)23/h8-9,11,15,20-21H,7,10,12-14H2,1-6H3/b16-9+,17-8+,19-11-/t20-,21+,22+/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC=CC=C3Cl)(C(=O)O)N
InChI: InChI=1S/C15H15ClFNO5/c16-9-4-2-1-3-7(9)6-23-10-5-8-11(14(8,17)12(19)20)15(10,18)13(21)22/h1-4,8,10-11H,5-6,18H2,(H,19,20)(H,21,22)/t8-,10-,11+,14-,15+/m1/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN(C)CC(OC)OC
InChI: InChI=1S/C20H33NO4/c1-13-7-6-8-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18(23-4)24-5/h14-18H,1,6-12H2,2-5H3/t14-,15-,16-,17-,20-/m1/s1
SMILES: CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)C3(C4=CC=CC=C4C2C5=CC=CC=C53)Br
InChI: InChI=1S/C23H20BrNO4/c1-11(2)19(22(28)29)25-20(26)17-16-12-7-3-5-9-14(12)23(24,18(17)21(25)27)15-10-6-4-8-13(15)16/h3-11,16-19H,1-2H3,(H,28,29)/t16?,17-,18-,19+,23?/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C(F)(F)F
InChI: InChI=1S/C13H14F3NO4S/c1-3-21-12(18)10-11(13(14,15)16)17(10)22(19,20)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11+,17?/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C26H29NO4/c1-18-10-12-20(13-11-18)25(29)22-8-4-5-9-23(22)26(30)31-17-24(28)27-15-14-19-6-2-3-7-21(19)16-27/h4-5,8-13,19,21H,2-3,6-7,14-17H2,1H3/t19-,21+/m0/s1
SMILES: C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)C(C5=CSC(=N5)N)NC(=O)C6=CC(=O)C(=CN6O)O)SC3)C(=O)O
InChI: InChI=1S/C28H27N7O8S3/c1-33-6-5-19(13-3-2-4-15(13)33)44-9-12-10-45-26-21(25(40)35(26)22(12)27(41)42)32-24(39)20(14-11-46-28(29)30-14)31-23(38)16-7-17(36)18(37)8-34(16)43/h5-8,11,20-21,26,43H,2-4,9-10H2,1H3,(H5-,29,30,31,32,37,38,39,41,42)/p+1/t20?,21-,26-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC3=C2N([C@@H]4[C@H]3CC5=CC=CC=C45)C)C
InChI: InChI=1S/C24H23NO3S/c1-15-8-11-18(12-9-15)29(26,27)28-24-16(2)10-13-20-21-14-17-6-4-5-7-19(17)22(21)25(3)23(20)24/h4-13,21-22H,14H2,1-3H3/t21-,22-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2
InChI: InChI=1S/C15H25NO5S2/c1-11-4-2-3-5-13(11)16-14(17)8-21-15(18)9-22-12-6-7-23(19,20)10-12/h11-13H,2-10H2,1H3,(H,16,17)/t11-,12+,13+/m0/s1
SMILES: CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)Br)N(C1)C
InChI: InChI=1S/C20H27BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-8,12,14,17,23H,4-5,9-11H2,1-3H3,(H,22,26)/t12-,14+,17+/m0/s1
SMILES: C[C@@]12CC[C@H](C[C@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CC[NH+]5CCOCC5
InChI: InChI=1S/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3/p+1/t18-,19-,20-,21+,22-,25-,26+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3
InChI: InChI=1S/C20H24N2O7/c1-12-4-3-5-15(13(12)2)21-19(23)10-27-20(24)7-6-14-8-17-18(29-11-28-17)9-16(14)22(25)26/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H,21,23)/b7-6+/t12-,13-,15-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCNC(=O)N)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C48H44N6O8/c1-29(31-13-5-2-6-14-31)52-47(60)53-37-24-19-30(12-11-25-51-46(50)59)28-36(37)48(45(53)58)38(43(49)56)40-44(57)62-41(33-17-9-4-10-18-33)39(32-15-7-3-8-16-32)54(40)42(48)34-20-22-35(23-21-34)61-27-26-55/h2-10,13-24,28-29,38-42,55H,25-27H2,1H3,(H2,49,56)(H,52,60)(H3,50,51,59)/t29-,38+,39+,40+,41-,42-,48+/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=S)N([C@@]3([C@@]2(C4=CC=CC=C4C3=O)O)O)C5=CC=CC=C5
InChI: InChI=1S/C22H16N2O3S/c25-19-17-13-7-8-14-18(17)21(26)22(19,27)24(16-11-5-2-6-12-16)20(28)23(21)15-9-3-1-4-10-15/h1-14,26-27H/t21-,22-/m1/s1
SMILES: CCC[C@H]1C[C@H]([C@H](O1)C2=CC(=C(C(=C2Br)OC)OC)OC)O
InChI: InChI=1S/C16H23BrO5/c1-5-6-9-7-11(18)14(22-9)10-8-12(19-2)15(20-3)16(21-4)13(10)17/h8-9,11,14,18H,5-7H2,1-4H3/t9-,11+,14+/m0/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\N3C(=NNC3=S)C(F)(F)F
InChI: InChI=1S/C12H11F3N4OS/c1-6-4-8(6)9-3-2-7(20-9)5-16-19-10(12(13,14)15)17-18-11(19)21/h2-3,5-6,8H,4H2,1H3,(H,18,21)/b16-5-/t6-,8+/m1/s1
SMILES: C[C@@H]1CC/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C[C@H]1C
InChI: InChI=1S/C14H18N4O4/c1-9-3-4-11(7-10(9)2)15-16-13-6-5-12(17(19)20)8-14(13)18(21)22/h5-6,8-10,16H,3-4,7H2,1-2H3/b15-11+/t9-,10-/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)C4=CC=CC=C4CNC(=O)CCCC(=O)O)CSC5=NN=NN5C
InChI: InChI=1S/C33H37N5O6S/c1-21-28(20-45-33-35-36-37-38(33)2)43-32(44-31(21)24-12-10-22(19-39)11-13-24)25-16-14-23(15-17-25)27-7-4-3-6-26(27)18-34-29(40)8-5-9-30(41)42/h3-4,6-7,10-17,21,28,31-32,39H,5,8-9,18-20H2,1-2H3,(H,34,40)(H,41,42)/t21-,28+,31+,32+/m1/s1
SMILES: CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C22H27NO3S/c1-14-8-20(15(2)23(14)12-19-4-3-7-27-19)21(24)13-26-22(25)11-18-10-16-5-6-17(18)9-16/h3-4,7-8,16-18H,5-6,9-13H2,1-2H3/t16-,17+,18+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C19H27N3O5/c1-25-15-8-11(9-16(26-2)18(15)27-3)20-17(23)10-14-19(24)22-13-7-5-4-6-12(13)21-14/h8-9,12-14,21H,4-7,10H2,1-3H3,(H,20,23)(H,22,24)/p+1/t12-,13+,14+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)CC4=C([C@H](C[C@@]5([C@@H]3OC(=S)O5)C4(C)C)O[Si](CC)(CC)CC)C)C)OC(=O)C
InChI: InChI=1S/C35H58O8SSi2/c1-12-45(13-2,14-3)42-25-20-35-30(39-31(44)41-35)29-33(11,26(37)18-24(22(25)7)32(35,9)10)27(43-46(15-4,16-5)17-6)19-28-34(29,21-38-28)40-23(8)36/h25,27-30H,12-21H2,1-11H3/t25-,27-,28+,29?,30+,33+,34-,35+/m0/s1
SMILES: C[C@@H]([C@H]1[C@@H](O1)CC2OCCO2)OC(=O)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C16H19NO6/c1-10(14-12(23-14)9-13-20-7-8-21-13)22-16(19)17-15(18)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,17,18,19)/t10-,12-,14-/m0/s1
SMILES: C[C@H](CCC(=O)NN1[C@@H]([C@H](C1=O)Cl)C2=CC=C(C=C2)Cl)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C
InChI: InChI=1S/C33H46Cl2N2O3/c1-19(4-13-28(39)36-37-30(29(35)31(37)40)20-5-8-22(34)9-6-20)25-11-12-26-24-10-7-21-18-23(38)14-16-32(21,2)27(24)15-17-33(25,26)3/h5-6,8-9,19,21,23-27,29-30,38H,4,7,10-18H2,1-3H3,(H,36,39)/t19-,21+,23-,24+,25-,26+,27+,29-,30-,32+,33-/m1/s1
SMILES: COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=CC=CC=C6S5)NC4=O
InChI: InChI=1S/C25H25N3O3S/c1-31-20-7-4-6-16-17(20)10-9-15-13-27(14-19(15)16)11-12-28-24(29)23-22(26-25(28)30)18-5-2-3-8-21(18)32-23/h2-8,15,19H,9-14H2,1H3,(H,26,30)/t15-,19+/m0/s1
SMILES: COC[C@@H]1[C@@H]2CCC3=C(N2C(=O)O1)C=CC(=C3)OCCCC(F)(F)F
InChI: InChI=1S/C17H20F3NO4/c1-23-10-15-14-5-3-11-9-12(24-8-2-7-17(18,19)20)4-6-13(11)21(14)16(22)25-15/h4,6,9,14-15H,2-3,5,7-8,10H2,1H3/t14-,15+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COC3=CC4=C(C=C3)C=CC(=O)O4
InChI: InChI=1S/C20H23NO4/c22-19(21-11-3-5-14-4-1-2-6-17(14)21)13-24-16-9-7-15-8-10-20(23)25-18(15)12-16/h7-10,12,14,17H,1-6,11,13H2/t14-,17+/m0/s1
SMILES: CC(=O)[C@@H]1[C@H](C2([C@H]3N1C4=C(C=C3)C=C(C=C4)Cl)C(=O)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C29H19ClF3NO3/c1-15(35)25-24(16-6-9-18(10-7-16)29(31,32)33)28(26(36)20-4-2-3-5-21(20)27(28)37)23-13-8-17-14-19(30)11-12-22(17)34(23)25/h2-14,23-25H,1H3/t23-,24+,25+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CCS(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C17H25NO3S/c1-13-7-6-10-16(14(13)2)18-17(19)11-12-22(20,21)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,18,19)/t13-,14+,16-/m0/s1
SMILES: C1COC2(O1)[C@@H]3C=C[C@]2([C@@H]4[C@@H]3C5(C(=C4)Br)OCCO5)Br
InChI: InChI=1S/C14H14Br2O4/c15-10-7-9-11(13(10)17-3-4-18-13)8-1-2-12(9,16)14(8)19-5-6-20-14/h1-2,7-9,11H,3-6H2/t8-,9+,11-,12-/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)NC(=NCCCCN)NC(=O)OCC9=CC=CC=C9
InChI: InChI=1S/C39H44N6O5/c40-15-4-5-16-41-36(44-37(47)49-22-24-6-2-1-3-7-24)42-26-11-12-29-27(19-26)28-20-39(48)31-18-25-10-13-30(46)34-32(25)38(39,35(50-34)33(28)43-29)14-17-45(31)21-23-8-9-23/h1-3,6-7,10-13,19,23,31,35,43,46,48H,4-5,8-9,14-18,20-22,40H2,(H2,41,42,44,47)/t31-,35+,38+,39-/m1/s1
SMILES: CC[C@@H](C)NC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C17H23N3O6/c1-3-10(2)18-17(25)19-13(21)9-26-14(22)8-20-15(23)11-6-4-5-7-12(11)16(20)24/h4-5,10-12H,3,6-9H2,1-2H3,(H2,18,19,21,25)/t10-,11+,12+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H](C(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)OCC#CC4=NC=C(C=N4)C5=CC=CS5)C)C)C(=C)CO2)C
InChI: InChI=1S/C43H58FN3O9S/c1-12-32-43(9)34(25(3)23-53-43)27(5)35(48)24(2)20-41(7,52-17-13-16-33-45-21-29(22-46-33)31-15-14-18-57-31)38(28(6)37(50)42(8,44)40(51)55-32)56-39-36(49)30(47(10)11)19-26(4)54-39/h14-15,18,21-22,24,26-28,30,32,34,36,38-39,49H,3,12,17,19-20,23H2,1-2,4-11H3/t24-,26-,27?,28+,30+,32-,34+,36-,38-,39+,41-,42?,43-/m1/s1
SMILES: C[C@H]1[C@H](OP2(N1C)(OC(=C(O2)C)C)C3=CC=C(C=C3)OC)C4=CC=CC=C4
InChI: InChI=1S/C21H26NO4P/c1-15-21(18-9-7-6-8-10-18)26-27(22(15)4,24-16(2)17(3)25-27)20-13-11-19(23-5)12-14-20/h6-15,21H,1-5H3/t15-,21-/m0/s1
SMILES: CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3=O)CSC4=CC=[N+](C=C4)C)C(=O)O
InChI: InChI=1S/C23H24N6O8S3/c1-23(2,21(34)35)37-27-14(13-9-39-22(24)25-13)17(30)26-15-18(31)29-16(20(32)33)11(10-40(36)19(15)29)8-38-12-4-6-28(3)7-5-12/h4-7,9,15,19H,8,10H2,1-3H3,(H4-,24,25,26,30,32,33,34,35)/p+1/b27-14+/t15-,19-,40?/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C#CC4=CC=C(C=C4)C56CC7CC(C5)CC(C7)C6)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C39H56N2O6Si2/c1-24(2)48(25(3)4)44-23-35-34(46-49(47-48,26(5)6)27(7)8)18-36(45-35)41-22-32(37(42)40-38(41)43)12-9-28-10-13-33(14-11-28)39-19-29-15-30(20-39)17-31(16-29)21-39/h10-11,13-14,22,24-27,29-31,34-36H,15-21,23H2,1-8H3,(H,40,42,43)/t29?,30?,31?,34-,35+,36+,39?/m0/s1
SMILES: COC1=NC(=NC2=NN(C=C21)[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI: InChI=1S/C11H15N5O4/c1-19-10-5-3-16(15-9(5)13-11(12)14-10)8-2-6(18)7(4-17)20-8/h3,6-8,17-18H,2,4H2,1H3,(H2,12,13,15)/t6-,7+,8+/m0/s1
SMILES: CC(C)[C@@H](C(=O)C1(CC1)C)NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C3(C)C)C(C)(C)C
InChI: InChI=1S/C32H51N5O6/c1-16(2)21(25(39)32(8)12-13-32)35-29(43)36-24(30(3,4)5)28(42)37-15-18-20(31(18,6)7)22(37)27(41)34-19(23(38)26(33)40)14-17-10-9-11-17/h16-22,24H,9-15H2,1-8H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18-,19?,20-,21-,22-,24+/m0/s1
SMILES: CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](C[C@H]3CN(C4=C3C2=C(C=C4)Br)C(=O)C)N(C1)C
InChI: InChI=1S/C22H31BrN4O2/c1-5-26(6-2)22(29)24-15-10-16-19(25(4)12-15)9-14-11-27(13(3)28)18-8-7-17(23)21(16)20(14)18/h7-8,14-16,19H,5-6,9-12H2,1-4H3,(H,24,29)/t14-,15-,16-,19+/m0/s1
SMILES: CO[C@@H]1CN(C[C@H]1CNC(=O)C2=CC=C(S2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F
InChI: InChI=1S/C23H22ClFN4O4S/c1-33-18-13-28(12-14(18)11-26-22(31)19-7-8-20(24)34-19)23(32)27-17-6-5-15(10-16(17)25)29-9-3-2-4-21(29)30/h2-10,14,18H,11-13H2,1H3,(H,26,31)(H,27,32)/t14-,18-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)[C@@](C)(C(=O)OC)[13C](=O)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H29NO6Si/c1-9(23-24(7,8)15(2,3)4)10-11(17-12(10)18)16(5,13(19)20)14(21)22-6/h9-11H,1-8H3,(H,17,18)(H,19,20)/t9-,10-,11+,16-/m1/s1/i13+1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC4=C(C=CC=C4C)C
InChI: InChI=1S/C24H25NO4/c1-14-7-12-19-20(13-14)23(27)25(22(19)26)18-10-8-17(9-11-18)24(28)29-21-15(2)5-4-6-16(21)3/h4-6,8-11,14,19-20H,7,12-13H2,1-3H3/t14-,19+,20-/m1/s1
SMILES: CC(=O)OC(C#CC1=CC=CC=C1)[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OCC3=CC=C(C=C3)OC)I)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C38H37IO7/c1-27(40)45-33(23-20-28-12-6-3-7-13-28)35-37(43-25-30-16-10-5-11-17-30)36(42-24-29-14-8-4-9-15-29)34(39)38(46-35)44-26-31-18-21-32(41-2)22-19-31/h3-19,21-22,33-38H,24-26H2,1-2H3/t33?,34-,35+,36+,37+,38-/m0/s1
SMILES: C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O
InChI: InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m1/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI: InChI=1S/C38H49N5O5/c1-23(2)32(41-34(45)28-20-19-25-15-9-11-17-27(25)39-28)36(47)40-29(21-24-13-7-6-8-14-24)33(44)37(48)43-30-18-12-10-16-26(30)22-31(43)35(46)42-38(3,4)5/h6-9,11,13-15,17,19-20,23,26,29-33,44H,10,12,16,18,21-22H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t26-,29-,30-,31-,32-,33-/m0/s1
SMILES: C1CN(CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H23ClN2/c19-17-3-5-18(6-4-17)21-9-7-20(8-10-21)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/p+1/t14-,15+,16-/m1/s1
SMILES: C[C@@]12CCC3[C@@]4(C(CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C([C@@H](CC4=O)O)(C)C)C
InChI: InChI=1S/C26H32O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14?,15?,16-,19+,20-,23+,24-,25+,26-/m1/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)OC5=CC=CC(=C5)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)C(=O)OCCCl
InChI: InChI=1S/C41H54ClN3O10/c1-4-19-44(40(48)51-23-18-42)37-27-35(43-53-6-3)33-24-28(12-7-9-20-46)32(15-8-10-21-47)38-34-26-31(54-30-14-11-13-29(25-30)45(49)50)16-17-36(34)55-41(37,39(33)38)52-22-5-2/h5,11,13-14,16-17,24-26,28,32,37-39,46-47H,2,4,6-10,12,15,18-23,27H2,1,3H3/t28-,32+,37-,38+,39+,41+/m0/s1
SMILES: C[C@H]1C[C@H]([C@@]23[C@@H]([C@@]1(C)C/C=C(\C)/C=C)C[C@H](C=C2[C@@H](O[C@H]3OC(=O)C)OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25-,27+,28+,30+,31+,32-,33-/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=S)(O)OCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
InChI: InChI=1S/C18H30N3O13PS/c19-10-2-3-21(18(28)20-10)16-14(26)12(24)9(33-16)7-32-35(29,36)31-5-1-4-30-17-15(27)13(25)11(23)8(6-22)34-17/h2-3,8-9,11-17,22-27H,1,4-7H2,(H,29,36)(H2,19,20,28)/t8-,9-,11+,12-,13+,14+,15-,16-,17-,35?/m1/s1
SMILES: C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@H]([C@H](N2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C24H41NO9/c26-12-16-19(29)23(34-24-22(32)21(31)20(30)18(13-27)33-24)15(25-16)10-5-3-1-2-4-8-14-9-6-7-11-17(14)28/h9,15-16,18-27,29-32H,1-8,10-13H2/t15-,16-,18-,19+,20-,21+,22-,23-,24+/m1/s1
SMILES: CC(C)(C)C(=O)[C@H]1[C@@H](C2([C@H]3N1C4=C(C=C3)C=C(C=C4)Br)C(=O)C5=CC=CC=C5C2=O)C6=CC=CC=C6
InChI: InChI=1S/C31H26BrNO3/c1-30(2,3)29(36)26-25(18-9-5-4-6-10-18)31(27(34)21-11-7-8-12-22(21)28(31)35)24-16-13-19-17-20(32)14-15-23(19)33(24)26/h4-17,24-26H,1-3H3/t24-,25-,26+/m0/s1
SMILES: C1C[C@H](N(C1)C(=O)[C@H]2[C@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7)C(=O)NC9=CC(=CC(=C9)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C56H55N3O7/c60-51(58-41-26-39(54(63)65-31-34-12-3-1-4-13-34)25-40(27-41)55(64)66-32-35-14-5-2-6-15-35)46-20-11-21-59(46)53(62)50-48-44-18-9-7-16-42(44)47(43-17-8-10-19-45(43)48)49(50)52(61)57-33-56-28-36-22-37(29-56)24-38(23-36)30-56/h1-10,12-19,25-27,36-38,46-50H,11,20-24,28-33H2,(H,57,61)(H,58,60)/t36?,37?,38?,46-,47?,48?,49-,50+,56?/m0/s1
SMILES: CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C(=O)NC)NC(=O)C
InChI: InChI=1S/C14H25N3O4/c1-7(2)5-10(16-8(3)18)12-9(13(19)15-4)6-11(17-12)14(20)21/h7,9-12,17H,5-6H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11-,12-/m1/s1
SMILES: CC(C)CC([C@H]1[C@H]2C[C@@H](O1)[C@H]3[C@@H]2OC(O3)(C)C)O
InChI: InChI=1S/C14H24O4/c1-7(2)5-9(15)11-8-6-10(16-11)13-12(8)17-14(3,4)18-13/h7-13,15H,5-6H2,1-4H3/t8-,9?,10-,11-,12-,13+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@]2(C(=O)O[C@@H]([C@]2(/C=N\O)O)CO)O)C
InChI: InChI=1S/C11H17NO8/c1-9(2)18-4-7(20-9)11(16)8(14)19-6(3-13)10(11,15)5-12-17/h5-7,13,15-17H,3-4H2,1-2H3/b12-5-/t6-,7-,10+,11+/m1/s1
SMILES: C1[C@@H]2[C@H](CC1(C(=O)NO)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)F)OCO2
InChI: InChI=1S/C19H19FN2O7S/c20-12-1-3-13(4-2-12)29-14-5-7-15(8-6-14)30(25,26)22-19(18(23)21-24)9-16-17(10-19)28-11-27-16/h1-8,16-17,22,24H,9-11H2,(H,21,23)/t16-,17+,19?
SMILES: CCCCCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)OC
InChI: InChI=1S/C19H26N2O4/c1-4-5-6-7-12-25-18(22)16-13(2)20-19(23)21-17(16)14-8-10-15(24-3)11-9-14/h8-11,16-17H,2,4-7,12H2,1,3H3,(H2,20,21,23)/t16-,17+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)CSC3=NN=C(N3N)C4=CC=CC=C4Cl
InChI: InChI=1S/C19H24ClN5OS/c20-15-9-3-2-8-14(15)18-22-23-19(25(18)21)27-12-17(26)24-11-5-7-13-6-1-4-10-16(13)24/h2-3,8-9,13,16H,1,4-7,10-12,21H2/t13-,16-/m0/s1
SMILES: C[C@H](CC/C=C(\C)/C(=O)OCC(=O)C1=CC=C(C=C1)Br)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI: InChI=1S/C35H49BrO5/c1-21(6-5-7-22(2)33(40)41-20-31(39)23-8-10-25(36)11-9-23)27-12-13-28-32-29(15-17-35(27,28)4)34(3)16-14-26(37)18-24(34)19-30(32)38/h7-11,21,24,26-30,32,37-38H,5-6,12-20H2,1-4H3/b22-7+/t21-,24+,26-,27-,28+,29+,30-,32+,34+,35-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2OC#CCC(C)(C)CC3=CCCC3)OCC(C)(C)C
InChI: InChI=1S/C27H44O2/c1-24(2,3)19-29-22-21-14-16-27(8,26(21,6)7)23(22)28-17-11-15-25(4,5)18-20-12-9-10-13-20/h12,21-23H,9-10,13-16,18-19H2,1-8H3/t21-,22-,23-,27+/m1/s1
SMILES: CC(C)(C)C(=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/C26H26N2O3/c1-26(2,3)23(29)22-20-19(21-18-12-8-7-11-17(18)13-14-27(21)22)24(30)28(25(20)31)15-16-9-5-4-6-10-16/h4-14,19-22H,15H2,1-3H3/p+1/t19-,20+,21+,22+/m0/s1
SMILES: C[C@@]12CCC=C1[C@@H]3CCC4=CC(=O)CC[C@@]4([C@@H]3CC2)C
InChI: InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h4,12,15,17H,3,5-11H2,1-2H3/t15-,17+,18-,19-/m0/s1