EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H27ClN4O5S/c1-15-4-2-3-9-21(15)19(28)26(20(29)23-21)14-18(27)24-10-12-25(13-11-24)32(30,31)17-7-5-16(22)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,23,29)/t15-,21+/m0/s1
SMILES: CC(C)(C)C(=O)[C@H]1[C@H](C([C@@H]2N1C3=CC=CC=C3C=C2)(C#N)C#N)C4=CC=CC=C4Cl
InChI: InChI=1S/C25H22ClN3O/c1-24(2,3)23(30)22-21(17-9-5-6-10-18(17)26)25(14-27,15-28)20-13-12-16-8-4-7-11-19(16)29(20)22/h4-13,20-22H,1-3H3/t20-,21-,22-/m1/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)O
InChI: InChI=1S/C15H14ClNO3/c1-8-3-2-4-10-13(8)15(20)17(14(10)19)11-7-9(16)5-6-12(11)18/h2-3,5-8,10,13,18H,4H2,1H3/t8-,10-,13-/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@@H]3[C@@H](C[C@H]([C@H]3CO2)OC(=O)C)/C(=C\CC=C(C)C)/C
InChI: InChI=1S/C22H34O3/c1-13(2)7-6-8-14(3)17-11-20(25-16(5)23)18-12-24-19-10-9-15(4)21(19)22(17)18/h7-8,15,17-22H,6,9-12H2,1-5H3/b14-8-/t15-,17+,18-,19+,20-,21-,22-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=C1C)C(=O)OCC(=O)N[C@@H]2CCC[C@H]([C@H]2C)C)C
InChI: InChI=1S/C20H30N2O5/c1-6-26-19(24)17-13(4)18(21-14(17)5)20(25)27-10-16(23)22-15-9-7-8-11(2)12(15)3/h11-12,15,21H,6-10H2,1-5H3,(H,22,23)/t11-,12-,15-/m1/s1
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)C=O)C
InChI: InChI=1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,12-13,17-18,22H,5,8-9,11H2,1-4H3/t17-,18+,19+,20-/m1/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@@](O1)(C(=O)O)O)O)O)OP(=O)(O)O
InChI: InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
SMILES: C1=CC2[C@@H]3[C@@H](C1[C@@H]4[C@@H]2C(=O)N(C4=O)CC(=O)O)C(=O)N(C3=O)CC(=O)O
InChI: InChI=1S/C16H14N2O8/c19-7(20)3-17-13(23)9-5-1-2-6(11(9)15(17)25)12-10(5)14(24)18(16(12)26)4-8(21)22/h1-2,5-6,9-12H,3-4H2,(H,19,20)(H,21,22)/t5?,6?,9-,10-,11-,12-/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(Cl)(Cl)Cl)CN4CC5(CC4CC(C5)(C)C)C
InChI: InChI=1S/C31H39Cl3N2O4/c1-19-25(15-36-18-30(4)14-24(36)13-29(2,3)17-30)39-27(40-26(19)21-10-8-20(16-37)9-11-21)22-6-5-7-23(12-22)35-28(38)31(32,33)34/h5-12,19,24-27,37H,13-18H2,1-4H3,(H,35,38)/t19-,24?,25+,26+,27+,30?/m0/s1
SMILES: CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)O)C(=O)OC)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C28H28O7/c1-4-11-33-18-7-8-19-21(13-18)26(20-9-6-17(31-2)14-22(20)29)27(28(30)32-3)25(19)16-5-10-23-24(12-16)35-15-34-23/h5-10,12-14,25-27,29H,4,11,15H2,1-3H3/t25-,26+,27+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N(C2=C[C@@H]3[C@@H]4[C@H]2[C@H]5C[C@@H]4[C@H]([C@@H]5I)O3)C(=O)C
InChI: InChI=1S/C20H22INO2/c1-10(12-6-4-3-5-7-12)22(11(2)23)15-9-16-18-14-8-13(17(15)18)19(21)20(14)24-16/h3-7,9-10,13-14,16-20H,8H2,1-2H3/t10-,13-,14+,16-,17+,18-,19-,20-/m1/s1
SMILES: COC1=CC=C(C=C1)C2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)CO
InChI: InChI=1S/C18H19N5O5/c1-25-10-4-2-9(3-5-10)18-27-13-11(6-24)26-17(14(13)28-18)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17-18,24H,6H2,1H3,(H2,19,20,21)/t11-,13-,14-,17-,18?/m1/s1
SMILES: CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-14(2)23(15-8-4-3-5-9-15)18(24)13-28-19(25)12-22-20(26)16-10-6-7-11-17(16)21(22)27/h3-9,14,16-17H,10-13H2,1-2H3/t16-,17+
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](CO2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C23H42N2O6Si2/c1-14(2)32(15(3)4)29-13-19-12-28-21(25-11-18(9)22(26)24-23(25)27)10-20(19)30-33(31-32,16(5)6)17(7)8/h11,14-17,19-21H,10,12-13H2,1-9H3,(H,24,26,27)/t19-,20+,21-/m1/s1
SMILES: CC1=N[C@H]2[C@H]3[C@@H]1C[C@H](C3)[C@@H]2ON4C(CCCC4(C)C)(C)C
InChI: InChI=1S/C18H30N2O/c1-11-13-9-12-10-14(13)15(19-11)16(12)21-20-17(2,3)7-6-8-18(20,4)5/h12-16H,6-10H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
SMILES: CC1=CC=CC=C1OC2=CC=C(C=C2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H19NO3/c1-14-6-2-5-9-19(14)25-16-12-10-15(11-13-16)22-20(23)17-7-3-4-8-18(17)21(22)24/h2-6,9-13,17-18H,7-8H2,1H3/t17-,18+
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)N2C[C@H](C3=C(C=CC(=C3C2)OC)OC)O
InChI: InChI=1S/C19H28N2O3S/c1-12-6-4-5-7-14(12)20-19(25)21-10-13-16(23-2)8-9-17(24-3)18(13)15(22)11-21/h8-9,12,14-15,22H,4-7,10-11H2,1-3H3,(H,20,25)/t12-,14+,15-/m1/s1
SMILES: COC1=C[C@@H]2[C@H](C=C3[C@]2(COC3=O)C=C1OC)C4=CC=CC=C4
InChI: InChI=1S/C19H18O4/c1-21-16-9-14-13(12-6-4-3-5-7-12)8-15-18(20)23-11-19(14,15)10-17(16)22-2/h3-10,13-14H,11H2,1-2H3/t13-,14-,19+/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)OC)N3C=CC=CC3=O)O)C
InChI: InChI=1S/C17H19NO4/c1-17(2)16(20)15(18-9-5-4-6-14(18)19)12-10-11(21-3)7-8-13(12)22-17/h4-10,15-16,20H,1-3H3/t15-,16+/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)N[C@@H](C(Cl)(Cl)Cl)OC[C@H]2CCC[NH+]3[C@H]2CCCC3
InChI: InChI=1S/C20H27Cl3N2O3/c1-27-16-9-7-14(8-10-16)18(26)24-19(20(21,22)23)28-13-15-5-4-12-25-11-3-2-6-17(15)25/h7-10,15,17,19H,2-6,11-13H2,1H3,(H,24,26)/p+1/t15-,17+,19-/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)C4=CC=CO4
InChI: InChI=1S/C20H17NO5/c1-12-7-8-15-16(10-12)19(23)21(18(15)22)13-4-2-5-14(11-13)26-20(24)17-6-3-9-25-17/h2-7,9,11,15-16H,8,10H2,1H3/t15-,16+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)Cl)O)OC)C(=O)N(C5=O)CCCC(=O)O
InChI: InChI=1S/C38H36ClN3O8/c1-20-10-12-23(13-11-20)40-42-35(47)27-19-26-24(14-15-25-31(26)36(48)41(34(25)46)16-6-9-30(43)44)32(21-17-28(39)33(45)29(18-21)50-2)38(27,37(42)49)22-7-4-3-5-8-22/h3-5,7-8,10-14,17-18,25-27,31-32,40,45H,6,9,15-16,19H2,1-2H3,(H,43,44)/t25-,26+,27-,31-,32-,38+/m0/s1
SMILES: C/C=C/C1=CC2=CC(=O)[C@]([C@H]([C@@H]2CO1)OC(=O)C)(C)OC(=O)C3=C(C(=C(C(=C3OC)Cl)OC)Cl)C
InChI: InChI=1S/C25H26Cl2O8/c1-7-8-15-9-14-10-17(29)25(4,23(34-13(3)28)16(14)11-33-15)35-24(30)18-12(2)19(26)22(32-6)20(27)21(18)31-5/h7-10,16,23H,11H2,1-6H3/b8-7+/t16-,23+,25+/m1/s1
SMILES: CC1=CC(=CC=C1)CO[C@]2(C[C@@H]3[C@H]([C@H](C2)OCC(=O)OC)OC(O3)(C)C)C(=O)NC
InChI: InChI=1S/C22H31NO7/c1-14-7-6-8-15(9-14)12-28-22(20(25)23-4)10-16(27-13-18(24)26-5)19-17(11-22)29-21(2,3)30-19/h6-9,16-17,19H,10-13H2,1-5H3,(H,23,25)/t16-,17+,19-,22+/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NS(=O)(=O)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3C=CC4)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C25H21Cl3N2O2S/c1-14-21(27)6-3-7-23(14)30-33(31,32)16-9-11-24-20(13-16)17-4-2-5-18(17)25(29-24)19-10-8-15(26)12-22(19)28/h2-4,6-13,17-18,25,29-30H,5H2,1H3/t17-,18+,25-/m0/s1
SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C1=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)OS(=O)(=O)[O-])O
InChI: InChI=1S/C29H27N5O7S.C16H36N/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(41-42(36,37)38)24(35)22(40-28)16-39-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-15,17-18,22,24-25,28,35H,16H2,(H2,30,31,32)(H,36,37,38);5-16H2,1-4H3/q;+1/p-1/t22-,24+,25-,28-;/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)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN5CCCCC5
InChI: InChI=1S/C35H43N3O6/c1-24-31(22-38-19-7-4-8-20-38)43-34(44-32(24)27-13-11-26(23-39)12-14-27)28-15-17-29(18-16-28)36-35(41)37-30(33(40)42-2)21-25-9-5-3-6-10-25/h3,5-6,9-18,24,30-32,34,39H,4,7-8,19-23H2,1-2H3,(H2,36,37,41)/t24-,30-,31+,32+,34+/m0/s1
SMILES: CCC(C)C(C(=O)O[C@@H]1CC[C@]2(C(C1)CCC3C2CC[C@]4(C3CC5C4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C)N
InChI: InChI=1S/C33H55NO4/c1-7-20(3)29(34)30(35)37-23-11-13-31(5)22(16-23)8-9-24-25(31)12-14-32(6)26(24)17-27-28(32)21(4)33(38-27)15-10-19(2)18-36-33/h19-29H,7-18,34H2,1-6H3/t19-,20?,21+,22?,23-,24?,25?,26?,27?,28?,29?,31+,32+,33-/m1/s1
SMILES: CO[C@@H]1[C@H]2[C@H](N2)[C@H]3[C@H](O1)CO[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C14H17NO4/c1-16-14-11-10(15-11)12-9(18-14)7-17-13(19-12)8-5-3-2-4-6-8/h2-6,9-15H,7H2,1H3/t9-,10+,11-,12-,13-,14+/m1/s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)N[C@@H](C)C2=CC3=CC=CC=C3O2
InChI: InChI=1S/C21H24N2O7/c1-12-7-17(24)15(16(12)10-23(27)28)9-21(26)29-11-20(25)22-13(2)19-8-14-5-3-4-6-18(14)30-19/h3-6,8,12-13,15-16H,7,9-11H2,1-2H3,(H,22,25)/t12-,13-,15+,16+/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@H](C3=CC=CC=C31)O)OC4=CC=CC=C24
InChI: InChI=1S/C16H14O2/c17-15-11-6-2-1-5-10(11)9-13-12-7-3-4-8-14(12)18-16(13)15/h1-8,13,15-17H,9H2/t13-,15+,16+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)OC)O)OC)C(=O)N(C5=O)C8CCN(CC8)CC9=CC=CC=C9
InChI: InChI=1S/C47H48N4O7/c1-28-14-16-32(17-15-28)48-51-44(54)37-26-36-34(41(30-24-38(57-2)42(52)39(25-30)58-3)47(37,46(51)56)31-12-8-5-9-13-31)18-19-35-40(36)45(55)50(43(35)53)33-20-22-49(23-21-33)27-29-10-6-4-7-11-29/h4-18,24-25,33,35-37,40-41,48,52H,19-23,26-27H2,1-3H3/t35-,36+,37-,40-,41-,47+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@@H]6C(=CCN7N6C(=O)N(C7=O)CCC8=NC9=CC(=C(C=C9N(C8=O)C)OC)OC)[C@@H]([C@@]5(C4=O)C)C1=CC=CC(=C1O)CC=C)C
InChI: InChI=1S/C48H45ClN8O8S/c1-8-10-25-11-9-12-28(41(25)58)40-27-15-18-55-46(62)54(17-16-31-44(60)52(4)35-23-37(65-7)36(64-6)21-32(35)50-31)47(63)57(55)34(27)20-30-43(59)56(45(61)48(30,40)3)39-22-33(51-53(39)5)42-24(2)29-19-26(49)13-14-38(29)66-42/h8-9,11-15,19,21-23,30,34,40,58H,1,10,16-18,20H2,2-7H3/t30-,34+,40+,48+/m0/s1
SMILES: CC(=O)[C@]1(CCC2[C@@]1(CCC3C2CCC4=C(C(=O)CC[C@]34C)Br)C)OC(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C28H32BrClO4/c1-16(31)28(34-25(33)17-4-6-18(30)7-5-17)15-11-21-19-8-9-22-24(29)23(32)12-13-26(22,2)20(19)10-14-27(21,28)3/h4-7,19-21H,8-15H2,1-3H3/t19?,20?,21?,26-,27+,28+/m1/s1
SMILES: CCC1[C@@]2(C(C(C(=O)C(CC([C@@H]([C@H](C([C@H](C(=O)O1)C)OC3CC(C([C@@H](O3)C)O)(C)OC)C)O[C@@H]4[C@H](C(C[C@@H](O4)C)N(C)C)O)(C)OCCNCCC5=CC=CC=N5)C)C)C(=C)CO2)C
InChI: InChI=1S/C49H81N3O12/c1-15-37-49(11)39(29(3)27-59-49)31(5)40(53)28(2)25-48(10,58-23-22-50-21-19-35-18-16-17-20-51-35)44(64-46-41(54)36(52(12)13)24-30(4)60-46)32(6)42(33(7)45(56)62-37)63-38-26-47(9,57-14)43(55)34(8)61-38/h16-18,20,28,30-34,36-39,41-44,46,50,54-55H,3,15,19,21-27H2,1-2,4-14H3/t28?,30-,31?,32-,33+,34-,36?,37?,38?,39?,41-,42?,43?,44+,46+,47?,48?,49+/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)OCC=C)CCCCO)CCCCO)S(=O)(=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C46H55N3O8S/c1-3-24-49(58(53,54)41-20-12-17-33-18-13-23-47-45(33)41)42-30-39(48-56-31-32-14-6-5-7-15-32)37-28-34(16-8-10-25-50)36(19-9-11-26-51)43-38-29-35(52)21-22-40(38)57-46(42,44(37)43)55-27-4-2/h4-7,12-15,17-18,20-23,28-29,34,36,42-44,50-52H,2-3,8-11,16,19,24-27,30-31H2,1H3/t34-,36+,42-,43+,44+,46+/m0/s1
SMILES: C[C@@]12CCCC(=C)[C@H]1C[C@@H]3[C@@H](C2)OC(=O)[C@H]3CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/t24-,25-,26+,27+,29-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC2C3=CC=CC=C3C4(CO[C@H]5[C@@H]4O[C@@H]6CO[C@H](O[C@H]6[C@@H]5OCC7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C29)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
InChI: InChI=1S/C63H62O11/c1-64-62-59(68-38-45-27-13-5-14-28-45)56(66-36-43-23-9-3-10-24-43)54(65-35-42-21-7-2-8-22-42)51(73-62)39-69-53-47-31-17-19-33-49(47)63(50-34-20-18-32-48(50)53)41-71-58-57(67-37-44-25-11-4-12-26-44)55-52(72-60(58)63)40-70-61(74-55)46-29-15-6-16-30-46/h2-34,51-62H,35-41H2,1H3/t51-,52-,53?,54+,55-,56+,57+,58-,59-,60+,61-,62+,63?/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+]2CCN(CC2)C(=O)C
InChI: InChI=1S/C17H31N3O2/c1-12-6-5-7-16(13(12)2)18-17(22)14(3)19-8-10-20(11-9-19)15(4)21/h12-14,16H,5-11H2,1-4H3,(H,18,22)/p+1/t12-,13-,14-,16-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H](O1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C18H20O4/c19-18-17(21-12-15-9-5-2-6-10-15)16(13-22-18)20-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17+,18+/m0/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)C4CCOC4)C(=O)NCCO
InChI: InChI=1S/C29H41IN2O8/c1-38-25-12-19(16-34)11-22(30)27(25)40-24-14-21(28(36)31-8-9-33)13-23(26(24)35)32(15-18-5-3-2-4-6-18)29(37)20-7-10-39-17-20/h11-12,14,18,20,23-24,26,33-35H,2-10,13,15-17H2,1H3,(H,31,36)/t20?,23-,24+,26+/m1/s1
SMILES: C[C@H]1C2=C(C3=C(C=CC(=C3C(=C2[C@H]4[C@@H](O1)CC(=O)O4)OC)C5CC[C@H](N5C(=O)OC(C)(C)C)[C@@H](C)OC(=O)OC(C)(C)C)OC)OC
InChI: InChI=1S/C35H47NO11/c1-17(44-33(39)47-35(6,7)8)20-13-14-21(36(20)32(38)46-34(3,4)5)19-12-15-22(40-9)27-26(19)31(42-11)28-25(30(27)41-10)18(2)43-23-16-24(37)45-29(23)28/h12,15,17-18,20-21,23,29H,13-14,16H2,1-11H3/t17-,18+,20+,21?,23+,29-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)C4=CC=CC=C4)NC(=O)C5=CC=CO5
InChI: InChI=1S/C18H17N5O4/c24-18(14-7-4-8-25-14)19-12-9-26-16-13(10-27-15(12)16)23-17(20-21-22-23)11-5-2-1-3-6-11/h1-8,12-13,15-16H,9-10H2,(H,19,24)/t12-,13-,15+,16+/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]3CCCC[C@]3(CCN2CC4=CC(=CC=C4)F)O)O
InChI: InChI=1S/C23H28FNO3/c1-28-21-14-17(8-9-20(21)26)22-19-7-2-3-10-23(19,27)11-12-25(22)15-16-5-4-6-18(24)13-16/h4-6,8-9,13-14,19,22,26-27H,2-3,7,10-12,15H2,1H3/t19-,22-,23-/m1/s1
SMILES: CC1(C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O)C
InChI: InChI=1S/C17H14O6/c1-17(2)13-12(16-9(23-17)6-10(19)22-16)14(20)7-4-3-5-8(18)11(7)15(13)21/h3-5,9,16,18H,6H2,1-2H3/t9-,16+/m1/s1
SMILES: C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)Cl
InChI: InChI=1S/C12H15ClO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
SMILES: C1CN(CCN1)CCCOC2=CC=C(C=C2)C(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)19-6-2-17(3-7-19)21-16-22(21)23(30)18-4-8-20(9-5-18)31-15-1-12-29-13-10-28-11-14-29/h2-9,21-22,28H,1,10-16H2/t21-,22+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@H]4C=C[C@@]([C@@H]3C2=O)(O4)CO)Br
InChI: InChI=1S/C16H14BrNO4/c1-8-2-3-9(6-10(8)17)18-14(20)12-11-4-5-16(7-19,22-11)13(12)15(18)21/h2-6,11-13,19H,7H2,1H3/t11-,12-,13+,16-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC(=O)NCC6=CC=CC=C6)CCCCO)CCCCO)N(CCOCCO)C(=O)CCC7CCCC7
InChI: InChI=1S/C52H73N3O11/c1-2-29-63-52-46(55(25-31-61-32-28-58)47(59)24-21-37-14-6-7-15-37)35-44(54-66-48-20-10-13-30-62-48)42-33-39(18-8-11-26-56)41(19-9-12-27-57)49(50(42)52)43-34-40(22-23-45(43)65-52)64-51(60)53-36-38-16-4-3-5-17-38/h2-5,16-17,22-23,33-34,37,39,41,46,48-50,56-58H,1,6-15,18-21,24-32,35-36H2,(H,53,60)/t39-,41+,46-,48?,49+,50+,52+/m0/s1
SMILES: CC1=NN(C2=C1[C@]3(CC[C@H]4[C@@H]([C@@H]3C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)C(=O)C
InChI: InChI=1S/C25H36N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h17-21H,6-13H2,1-5H3/t17-,18-,19-,20-,21-,24-,25-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=CC7=C(C=C6)C(=O)N(C7=O)CCO)C)C)O)O)O
InChI: InChI=1S/C35H47NO9/c1-18-27(38)28(39)29(40)32(44-18)45-21-8-11-33(2)20(17-21)5-7-26-25(33)9-12-34(3)24(10-13-35(26,34)43)19-4-6-22-23(16-19)31(42)36(14-15-37)30(22)41/h4,6,16-18,21,24-29,32,37-40,43H,5,7-15H2,1-3H3/t18-,21-,24+,25-,26+,27-,28+,29+,32-,33-,34+,35-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)C3=CN(C4=CC=CC=C43)CCC#N
InChI: InChI=1S/C22H24N4O3/c1-15-7-4-5-10-22(15)20(28)26(21(29)24-22)14-19(27)17-13-25(12-6-11-23)18-9-3-2-8-16(17)18/h2-3,8-9,13,15H,4-7,10,12,14H2,1H3,(H,24,29)/t15-,22+/m1/s1
SMILES: C=C1C[C@@H](C2[C@@H]([C@@H]3[C@H]1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
InChI: InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13?,14-,15-,16?,17+/m0/s1
SMILES: COC(=O)[C@H](C1=CC=CC=C1)N[C@@H]2CC[C@@H]([C@H]([C@H]2C3=CN=C(C=C3)Cl)Br)Br
InChI: InChI=1S/C20H21Br2ClN2O2/c1-27-20(26)19(12-5-3-2-4-6-12)25-15-9-8-14(21)18(22)17(15)13-7-10-16(23)24-11-13/h2-7,10-11,14-15,17-19,25H,8-9H2,1H3/t14-,15+,17-,18+,19-/m0/s1
SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2C[C@@H](CC[C@H]2CCO)C(=O)O)O
InChI: InChI=1S/C24H38O4/c1-4-5-6-7-13-24(2,3)19-10-11-20(22(26)16-19)21-15-18(23(27)28)9-8-17(21)12-14-25/h10-11,16-18,21,25-26H,4-9,12-15H2,1-3H3,(H,27,28)/t17-,18+,21+/m0/s1
SMILES: C[C@]12C=C[C@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Br)C
InChI: InChI=1S/C16H14BrNO3/c1-15-7-8-16(2,21-15)12-11(15)13(19)18(14(12)20)10-5-3-9(17)4-6-10/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=CC4=C(C=C3)OC5=CC=CC=C54
InChI: InChI=1S/C22H18N2O4/c25-20(12-24-21(26)15-6-1-2-7-16(15)22(24)27)23-13-9-10-19-17(11-13)14-5-3-4-8-18(14)28-19/h1-5,8-11,15-16H,6-7,12H2,(H,23,25)/t15-,16+
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18-,19-,20+/m1/s1
SMILES: C1=NC(=O)[C@H]2[C@H]([C@@H]1O)N[C@H](N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)N
InChI: InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h13,15-19,23-27,29,31,41-45,49H,1-12,14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,40,48)/t15?,16?,17?,18-,19-,23+,24-,25-,26+,27+,29-,31-/m1/s1
SMILES: C[C@H]1[C@H](N(C(=O)N1C)C(=[Cr])C[C@@H](C)CC(=O)C(C)(C)C)C2=CC=CC=C2
InChI: InChI=1S/C21H30N2O2.Cr/c1-15(14-18(24)21(3,4)5)12-13-23-19(16(2)22(6)20(23)25)17-10-8-7-9-11-17;/h7-11,15-16,19H,12,14H2,1-6H3;/t15-,16+,19+;/m1./s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC=CC(=C8O)CC=C)C(=O)N(C7=O)C)C
InChI: InChI=1S/C38H35ClN4O5S/c1-6-8-19-9-7-10-23(32(19)44)31-21-12-13-22-30(36(47)41(4)34(22)45)25(21)16-26-35(46)43(37(48)38(26,31)3)29-17-27(40-42(29)5)33-18(2)24-15-20(39)11-14-28(24)49-33/h6-7,9-12,14-15,17,22,25-26,30-31,44H,1,8,13,16H2,2-5H3/t22-,25+,26-,30-,31+,38+/m0/s1
SMILES: C1CCC(CC1)[C@H]2[C@@H]3CCCN3CCN2CC4=CC=C(O4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H31N3O3/c28-27(29)20-9-4-8-19(16-20)23-12-11-21(30-23)17-26-15-14-25-13-5-10-22(25)24(26)18-6-2-1-3-7-18/h4,8-9,11-12,16,18,22,24H,1-3,5-7,10,13-15,17H2/t22-,24-/m0/s1
SMILES: C1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@]4(N1N=C(S4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C26H21N3O2S/c30-24-21-17-29-26(20-14-8-3-9-15-20,32-23(27-29)19-12-6-2-7-13-19)22(21)25(31)28(24)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22+,26-/m0/s1
SMILES: CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)CO
InChI: InChI=1S/C21H25N5O9/c1-9-13(6-27)26-19(31)15-18(24(5)21(26)23-9)25(8-22-15)20-17(34-12(4)30)16(33-11(3)29)14(35-20)7-32-10(2)28/h8,14,16-17,20,27H,6-7H2,1-5H3/t14-,16-,17-,20-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)C2=NO[C@H]([C@@H]2C3=CC=CC=C3N)C4=CC=CC=C4)C
InChI: InChI=1S/C24H24N2O/c1-15-13-16(2)21(17(3)14-15)23-22(19-11-7-8-12-20(19)25)24(27-26-23)18-9-5-4-6-10-18/h4-14,22,24H,25H2,1-3H3/t22-,24+/m1/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@@H]([C@H]([C@H]2C(=O)O)C(=O)O)C3=CC=C(C=C3)N)N
InChI: InChI=1S/C18H18N2O4/c19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)16(18(23)24)15(13)17(21)22/h1-8,13-16H,19-20H2,(H,21,22)(H,23,24)/t13-,14+,15+,16-
SMILES: C1[C@@H](C=C[C@]23CN[C@H]1[C@@H]2C4=CC5=C(C=C4CO3)OCO5)O
InChI: InChI=1S/C16H17NO4/c18-10-1-2-16-7-17-12(4-10)15(16)11-5-14-13(19-8-20-14)3-9(11)6-21-16/h1-3,5,10,12,15,17-18H,4,6-8H2/t10-,12-,15+,16+/m1/s1
SMILES: COC1=CC2=C(CCC(C2)NCC3[C@H]4[C@@H]3CN(C4)CC5=CC=CC=C5)C=C1
InChI: InChI=1S/C24H30N2O/c1-27-21-10-8-18-7-9-20(11-19(18)12-21)25-13-22-23-15-26(16-24(22)23)14-17-5-3-2-4-6-17/h2-6,8,10,12,20,22-25H,7,9,11,13-16H2,1H3/t20?,22?,23-,24+
SMILES: C=CC[C@H]1[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)N1CC4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14+,15+,16-,19-/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C
InChI: InChI=1S/C38H61N7O17/c1-10-16(2)27(35(55)42-24(14-46)33(39)53)43-34(54)25-12-11-13-45(25)37(57)29(44-36(56)28(17(3)47)40-19(5)48)18(4)59-38-30(41-20(6)49)32(61-23(9)52)31(60-22(8)51)26(62-38)15-58-21(7)50/h16-18,24-32,38,46-47H,10-15H2,1-9H3,(H2,39,53)(H,40,48)(H,41,49)(H,42,55)(H,43,54)(H,44,56)/t16-,17+,18+,24-,25-,26+,27-,28-,29-,30+,31-,32+,38-/m0/s1
SMILES: CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H29N3O3/c1-2-27-19-10-6-5-9-18(19)23-13-11-22(12-14-23)15-24-20(25)16-7-3-4-8-17(16)21(24)26/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3/p+1/t16-,17+
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H]([C@H]([C@H](O2)C3=CC=CC=C3)C#N)C#N
InChI: InChI=1S/C18H14N2O/c19-11-15-16(12-20)18(14-9-5-2-6-10-14)21-17(15)13-7-3-1-4-8-13/h1-10,15-18H/t15-,16-,17-,18+/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)C)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C29H23NO6/c1-3-35-19-14-10-17(11-15-19)24-22-23(28(34)30(27(22)33)18-12-8-16(2)9-13-18)29(36-24)25(31)20-6-4-5-7-21(20)26(29)32/h4-15,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4CC=C[C@H]2[C@@H]1CC5=C3C(=C(C=C5)OC)O4
InChI: InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3-4,6-7,12-13,15H,5,8-10H2,1-2H3/t12-,13-,15-,18+/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C23H40N4O5Si2/c1-13(2)33(14(3)4)29-11-18-20(31-34(32-33,15(5)6)16(7)8)19(28)23(30-18)27-10-9-17-21(24)25-12-26-22(17)27/h9-10,12-16,18-20,23,28H,11H2,1-8H3,(H2,24,25,26)/t18-,19-,20-,23-/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC=CC=C3Cl)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C26H17ClF9NO2/c1-13-22(14-8-17(25(31,32)33)11-18(9-14)26(34,35)36)39-23(38)37(13)12-15-10-16(24(28,29)30)6-7-19(15)20-4-2-3-5-21(20)27/h2-11,13,22H,12H2,1H3/t13-,22-/m0/s1
SMILES: CCN1C(=O)COC2=C1C=C(C=C2)C(=O)[C@H]3[C@@](C4=C(O3)C=CC(=C4)Cl)(C5=CC6=C(C7=C(C=CC(=C7)C)OC6)N=C5)O
InChI: InChI=1S/C32H25ClN2O6/c1-3-35-24-12-18(5-8-27(24)40-16-28(35)36)30(37)31-32(38,23-13-21(33)6-9-26(23)41-31)20-11-19-15-39-25-7-4-17(2)10-22(25)29(19)34-14-20/h4-14,31,38H,3,15-16H2,1-2H3/t31-,32-/m0/s1
SMILES: CCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=C[C@H](C4)OC)C)C
InChI: InChI=1S/C23H36O4/c1-5-26-21(24)27-20-9-8-18-17-7-6-15-14-16(25-4)10-12-22(15,2)19(17)11-13-23(18,20)3/h10,12,15-20H,5-9,11,13-14H2,1-4H3/t15-,16+,17-,18-,19-,20-,22-,23-/m0/s1
SMILES: C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C
InChI: InChI=1S/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
SMILES: COC1=CC=C(C=C1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H34O8/c1-37-27-17-19-28(20-18-27)40-34-32(42-33(36)26-15-9-4-10-16-26)31(39-22-25-13-7-3-8-14-25)30(35)29(41-34)23-38-21-24-11-5-2-6-12-24/h2-20,29-32,34-35H,21-23H2,1H3/t29-,30-,31+,32+,34+/m1/s1
SMILES: CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]([C@H](C4)F)N.Cl
InChI: InChI=1S/C18H19F2N3O3.ClH/c1-8-15-10(9-2-3-9)4-11(18(25)26)17(24)23(15)6-13(20)16(8)22-5-12(19)14(21)7-22;/h4,6,9,12,14H,2-3,5,7,21H2,1H3,(H,25,26);1H/t12-,14+;/m0./s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5OC)O)OC)Cl)C)Cl
InChI: InChI=1S/C24H24Cl2N2O7/c1-27-19(30)12-6-5-11-13(16(12)20(27)31)9-23(25)21(32)28(2)22(33)24(23,26)18(11)17-14(34-3)7-10(29)8-15(17)35-4/h5,7-8,12-13,16,18,29H,6,9H2,1-4H3/t12-,13+,16-,18+,23+,24-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)I)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H26IO9P/c1-15(26)30-14-20-22(31-16(2)27)23(32-17(3)28)21(25)24(33-20)34-35(29,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-24H,14H2,1-3H3/t20-,21-,22+,23-,24+/m1/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C35H25Cl2F5N2O7/c1-51-21-12-16(46)6-7-18(21)23-17-8-9-19-22(31(48)43(30(19)47)11-10-14-2-4-15(45)5-3-14)20(17)13-34(36)32(49)44(33(50)35(23,34)37)29-27(41)25(39)24(38)26(40)28(29)42/h2-8,12,19-20,22-23,45-46H,9-11,13H2,1H3/t19-,20+,22-,23+,34+,35-/m0/s1