EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN(CC(=O)NC1=CC=C(C=C1)F)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H24FN3O4/c1-23(12-17(25)22-14-8-6-13(21)7-9-14)18(26)10-11-24-19(27)15-4-2-3-5-16(15)20(24)28/h6-9,15-16H,2-5,10-12H2,1H3,(H,22,25)/t15-,16-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@@H](O1)N3C(=O)NC(=CN3)N)OC(O2)(C)C
InChI: InChI=1S/C13H20N4O6/c1-6(18)20-5-7-9-10(23-13(2,3)22-9)11(21-7)17-12(19)16-8(14)4-15-17/h4,7,9-11,15H,5,14H2,1-3H3,(H,16,19)/t7-,9-,10+,11-/m1/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC=CC=C5C=CC6CCC7C(C6)O7)C(=O)N(C)[C@H](CC8=CC=CC=C8)C(=O)NCCO)CCCCC
InChI: InChI=1S/C47H63N3O9/c1-4-6-13-23-46(24-14-7-5-2)57-39-38-29-47(45(54)49(3)35(43(52)48-25-26-51)27-31-15-9-8-10-16-31)41(44(53)56-38)50(59-42(47)40(39)58-46)30-34-18-12-11-17-33(34)21-19-32-20-22-36-37(28-32)55-36/h8-12,15-19,21,32,35-42,51H,4-7,13-14,20,22-30H2,1-3H3,(H,48,52)/t32?,35-,36?,37?,38-,39+,40+,41-,42-,47-/m1/s1
SMILES: CC(C)(C)OC(=O)NC1=NC(=CS1)/C(=N/OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)SCSC7=NNN=C7)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C52H46N8O7S4/c1-51(2,3)66-50(64)56-49-54-38(30-69-49)41(58-67-52(35-23-13-6-14-24-35,36-25-15-7-16-26-36)37-27-17-8-18-28-37)45(61)55-42-46(62)60-43(39(31-68-47(42)60)70-32-71-40-29-53-59-57-40)48(63)65-44(33-19-9-4-10-20-33)34-21-11-5-12-22-34/h4-30,42,44,47H,31-32H2,1-3H3,(H,55,61)(H,53,57,59)(H,54,56,64)/b58-41-/t42-,47-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=CC=C(C=C5)OCCO)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C32H27Cl2F5N2O6/c1-30(2,3)41-26(43)16-9-8-15-17(18(16)27(41)44)12-31(33)28(45)40(25-23(38)21(36)20(35)22(37)24(25)39)29(46)32(31,34)19(15)13-4-6-14(7-5-13)47-11-10-42/h4-8,16-19,42H,9-12H2,1-3H3/t16-,17+,18-,19-,31+,32-/m0/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(C[C@@H]3CCCO3)C(=O)C4CCC4)C(=O)NCCO
InChI: InChI=1S/C27H35IN2O8/c1-36-23-11-16(15-32)10-20(28)25(23)38-22-13-18(26(34)29-7-8-31)12-21(24(22)33)30(14-19-6-3-9-37-19)27(35)17-4-2-5-17/h10-11,13,15,17,19,21-22,24,31,33H,2-9,12,14H2,1H3,(H,29,34)/t19-,21+,22-,24-/m0/s1
SMILES: CC[C@H]([C@]1([C@@H]2[C@]([C@H](O1)[C@H](C)C[C@](C)([C@H]3[C@H]([C@H](OC(O3)(C)C)[C@@H](C)C(=O)O)C)O)(OC(O2)(C)C)C)C)O
InChI: InChI=1S/C27H48O9/c1-12-17(28)26(10)22-27(11,36-24(7,8)35-22)19(34-26)14(2)13-25(9,31)20-15(3)18(16(4)21(29)30)32-23(5,6)33-20/h14-20,22,28,31H,12-13H2,1-11H3,(H,29,30)/t14-,15+,16-,17-,18+,19-,20-,22-,25-,26+,27+/m1/s1
SMILES: CC1=C(C=CO1)C2=NN=C(O2)SCC(=O)N3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C18H23N3O3S/c1-12-14(8-10-23-12)17-19-20-18(24-17)25-11-16(22)21-9-4-6-13-5-2-3-7-15(13)21/h8,10,13,15H,2-7,9,11H2,1H3/t13-,15-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@@H]2C[C@@H]3CC[C@H]([C@H]2C4=NC(=NO4)C)N3C)F
InChI: InChI=1S/C18H22FN3O/c1-10-8-12(4-6-15(10)19)14-9-13-5-7-16(22(13)3)17(14)18-20-11(2)21-23-18/h4,6,8,13-14,16-17H,5,7,9H2,1-3H3/t13-,14-,16+,17-/m0/s1
SMILES: C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2[C@H]4[C@@H]1[C@@H]3C=CC4=O)O
InChI: InChI=1S/C13H14O2/c14-10-3-1-6-7-2-4-11(15)13-9(7)5-8(6)12(10)13/h1-4,6-10,12-14H,5H2/t6-,7-,8-,9+,10-,12-,13+/m1/s1
SMILES: CC([C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O)Cl.Cl
InChI: InChI=1S/C20H25ClN2O2.ClH/c1-12(21)17-11-23-8-6-13(17)9-19(23)20(24)15-5-7-22-18-4-3-14(25-2)10-16(15)18;/h3-5,7,10,12-13,17,19-20,24H,6,8-9,11H2,1-2H3;1H/t12?,13-,17-,19+,20-;/m1./s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)O
InChI: InChI=1S/C55H60O11/c1-57-54-48(56)51(61-35-43-26-14-5-15-27-43)50(47(64-54)39-59-33-41-22-10-3-11-23-41)66-55-53(63-37-45-30-18-7-19-31-45)52(62-36-44-28-16-6-17-29-44)49(60-34-42-24-12-4-13-25-42)46(65-55)38-58-32-40-20-8-2-9-21-40/h2-31,46-56H,32-39H2,1H3/t46-,47-,48-,49+,50+,51-,52+,53-,54-,55-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)C(C(=O)O1)(C)F)C)O[C@@H]3C[C@@H](C[C@@H]([C@H]3O)N(C)C)C)(C)OCC#CC(=O)C4=CC=CS4)C)C)NC(=O)O2)C
InChI: InChI=1S/C39H55FN2O10S/c1-11-29-39(8)32(41-36(48)52-39)23(4)30(44)22(3)20-37(6,49-16-12-14-26(43)28-15-13-17-53-28)34(24(5)33(46)38(7,40)35(47)51-29)50-27-19-21(2)18-25(31(27)45)42(9)10/h13,15,17,21-25,27,29,31-32,34,45H,11,16,18-20H2,1-10H3,(H,41,48)/t21-,22-,23+,24+,25+,27-,29-,31-,32-,34-,37+,38?,39-/m1/s1
SMILES: C[C@@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4O)C)[NH3+]
InChI: InChI=1S/C19H33NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13-,14-,15+,16-,17-,18+,19+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC(=C(C=C5)C(=O)O)O)C6=COC7=C(C6)C=C(C=C7)O
InChI: InChI=1S/C33H25NO9/c1-14-8-24(36)23-12-22-19(27(29(23)30(14)38)16-9-15-10-18(35)3-7-26(15)43-13-16)5-6-21-28(22)32(40)34(31(21)39)17-2-4-20(33(41)42)25(37)11-17/h2-5,7-8,10-11,13,21-22,27-28,35,37H,6,9,12H2,1H3,(H,41,42)/t21-,22+,27-,28-/m0/s1
SMILES: C1[C@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C23H21N3O6/c27-17-13-20(32-18(17)14-31-22(29)16-9-5-2-6-10-16)26-12-11-19(25-23(26)30)24-21(28)15-7-3-1-4-8-15/h1-12,17-18,20,27H,13-14H2,(H,24,25,28,30)/t17-,18-,20+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C=C(N=N2)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N)O)O)O
InChI: InChI=1S/C17H20N4O10S/c1-29-17(26)14-12(23)11(22)13(24)15(31-14)21-6-9(19-20-21)7-30-16(25)8-2-4-10(5-3-8)32(18,27)28/h2-6,11-15,22-24H,7H2,1H3,(H2,18,27,28)/t11-,12-,13+,14-,15+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC)COC(=S)C2=CC=CC=C2
InChI: InChI=1S/C20H24O9S/c1-11(21)26-16-15(10-25-20(30)14-8-6-5-7-9-14)29-19(24-4)18(28-13(3)23)17(16)27-12(2)22/h5-9,15-19H,10H2,1-4H3/t15-,16-,17+,18-,19-/m1/s1
SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=CC(=C(C=C4)Cl)N)C(=O)N(C)C.Cl
InChI: InChI=1S/C25H32ClN7O4S.ClH/c1-32(2)25(37)13-4-7-17(29-22(35)21(34)28-14-5-6-15(26)16(27)11-14)19(10-13)30-23(36)24-31-18-8-9-33(3)12-20(18)38-24;/h5-6,11,13,17,19H,4,7-10,12,27H2,1-3H3,(H,28,34)(H,29,35)(H,30,36);1H/t13-,17-,19+;/m0./s1
SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)CN(C)C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C22H29N3O/c1-15-21(16(2)25(23-15)20-7-5-4-6-8-20)14-24(3)22(26)13-19-12-17-9-10-18(19)11-17/h4-8,17-19H,9-14H2,1-3H3/t17-,18-,19-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)CCC3=CC=C(O3)C4=CC=CC=C4F
InChI: InChI=1S/C22H26FNO2/c23-20-8-4-3-7-19(20)21-11-9-18(26-21)10-12-22(25)24-14-13-16-5-1-2-6-17(16)15-24/h3-4,7-9,11,16-17H,1-2,5-6,10,12-15H2/t16-,17-/m0/s1
SMILES: CC(=C)C(CCC(C)(C1CC[C@@]2(C1CCC3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)O
InChI: InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20?,21?,22?,23?,24?,25-,27+,28-,29-,30?/m1/s1
SMILES: C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=C(C=CC(=C3)O)O)CCCC2=C)C
InChI: InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19,22-23H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CC(=S)NCC2=CC=C(C=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CSC6=NC=NN6)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C43H48N4O12S2/c1-24(49)53-21-34-40(55-26(3)51)41(56-27(4)52)39(54-25(2)50)33(57-34)18-36(60)44-19-28-10-16-32(17-11-28)42-58-35(22-61-43-45-23-46-47-43)37(30-8-6-5-7-9-30)38(59-42)31-14-12-29(20-48)13-15-31/h5-17,23,33-35,37-42,48H,18-22H2,1-4H3,(H,44,60)(H,45,46,47)/t33-,34+,35+,37+,38-,39-,40+,41+,42?/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)I
InChI: InChI=1S/C39H30ClIN2O6/c1-49-32-19-26(44)14-15-28(32)34-27-16-17-29-33(37(47)42(35(29)45)24-12-10-23(41)11-13-24)30(27)20-31-36(46)43(25-9-5-8-22(40)18-25)38(48)39(31,34)21-6-3-2-4-7-21/h2-16,18-19,29-31,33-34,44H,17,20H2,1H3/t29-,30+,31-,33-,34+,39+/m0/s1
SMILES: COC1=CC=C(C=C1)C2=N[C@@H]([C@H](O2)C3=C(C=C(C=C3)Cl)Cl)C(=O)OC
InChI: InChI=1S/C18H15Cl2NO4/c1-23-12-6-3-10(4-7-12)17-21-15(18(22)24-2)16(25-17)13-8-5-11(19)9-14(13)20/h3-9,15-16H,1-2H3/t15-,16+/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=C(C=CC7=CC=CC=C76)O)C(=O)N(C5=O)C8=CC(=CC=C8)[N+](=O)[O-])C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C43H32Cl2N4O8/c1-57-27-13-10-23(11-14-27)43-32(40(52)48(42(43)54)46-34-17-12-24(44)19-33(34)45)21-31-29(38(43)37-28-8-3-2-5-22(28)9-18-35(37)50)15-16-30-36(31)41(53)47(39(30)51)25-6-4-7-26(20-25)49(55)56/h2-15,17-20,30-32,36,38,46,50H,16,21H2,1H3/t30-,31+,32-,36-,38+,43+/m0/s1
SMILES: C[C@@]12CC[C@@]34CCC([C@@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@H]6[C@@]5(CCC(=O)C6(C)C)C)C)OC4)(C)C
InChI: InChI=1S/C30H48O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-21,23-24H,8-18H2,1-7H3/t19-,20-,21-,23+,24-,27+,28-,29-,30-/m1/s1
SMILES: C[C@]12CCC[C@@]3([C@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCC[C@@H]5COC)CO3
InChI: InChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,20-,21+/m1/s1
SMILES: CC[NH+](CC(=O)NC1=CC=C(C=C1)OC)[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C
InChI: InChI=1S/C21H33N3O3/c1-5-24(14-20(25)22-17-10-12-18(27-4)13-11-17)16(3)21(26)23-19-9-7-6-8-15(19)2/h10-13,15-16,19H,5-9,14H2,1-4H3,(H,22,25)(H,23,26)/p+1/t15-,16+,19+/m0/s1
SMILES: CC1=CC=C(C=C1)N=C2N=C(N(C(=NC(C)(C)C)S2)C3=CC=CC=C3Cl)SC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C54H47ClN4O9S2/c1-34-29-31-39(32-30-34)56-51-57-52(59(41-28-18-17-27-40(41)55)53(70-51)58-54(2,3)4)69-50-45(68-49(63)38-25-15-8-16-26-38)44(67-48(62)37-23-13-7-14-24-37)43(66-47(61)36-21-11-6-12-22-36)42(65-50)33-64-46(60)35-19-9-5-10-20-35/h5-32,42-45,50H,33H2,1-4H3/t42-,43-,44+,45-,50?/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H]([C@H]([C@H](O2)N3C=C(C(=NC3=O)N)Cl)F)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H19ClFN3O6/c24-15-11-28(23(31)27-19(15)26)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-11,16-18,20H,12H2,(H2,26,27,31)/t16-,17+,18-,20-/m0/s1
SMILES: COC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC(=CC=C4)Br
InChI: InChI=1S/C20H18BrNO2/c1-24-20(23)13-8-9-18-17(11-13)15-6-3-7-16(15)19(22-18)12-4-2-5-14(21)10-12/h2-6,8-11,15-16,19,22H,7H2,1H3/t15-,16+,19-/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C=C5)O)F)C6=CC=C(C=C6)OC)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C35H30Cl2FN3O6/c1-3-40-31(43)22-11-10-21-23(29(22)33(40)45)16-24-32(44)41(39-27-12-7-19(36)15-25(27)37)34(46)35(24,18-5-8-20(47-2)9-6-18)30(21)17-4-13-28(42)26(38)14-17/h4-10,12-15,22-24,29-30,39,42H,3,11,16H2,1-2H3/t22-,23+,24-,29-,30-,35+/m0/s1
SMILES: CC(=C(Cl)Cl)/C(=N/OC(C)(C)C)/C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI: InChI=1S/C17H23Cl2N3O5S/c1-7(11(18)19)8(21-27-16(2,3)4)12(23)20-9-13(24)22-10(15(25)26)17(5,6)28-14(9)22/h9-10,14H,1-6H3,(H,20,23)(H,25,26)/b21-8-/t9-,10+,14-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)CC[C@@H]5[C@@]3(COC(=O)C5)C
InChI: InChI=1S/C25H40O8/c1-23-12-31-18(27)10-13(23)4-5-14-15(23)6-8-24(2)16(14)7-9-25(24,3)33-22-21(30)20(29)19(28)17(11-26)32-22/h13-17,19-22,26,28-30H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,19-,20+,21-,22+,23-,24-,25-/m0/s1
SMILES: COC[C@@H]([C@]12[C@H](CCN(C1=O)CC3=CC=CC=C3)[C@@H](CN2CC4=CC=CC=C4)CC(OC)OC)O
InChI: InChI=1S/C28H38N2O5/c1-33-20-25(31)28-24(14-15-29(27(28)32)17-21-10-6-4-7-11-21)23(16-26(34-2)35-3)19-30(28)18-22-12-8-5-9-13-22/h4-13,23-26,31H,14-20H2,1-3H3/t23-,24-,25+,28-/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC(=C1[P@@]2[C@@](C=C(S2)C3=CC=CC=C3)([C@]4([P@@]1SC(=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C45H52OP2S2Si/c1-32(2)51(33(3)4,34(5)6)46-41(43(7,8)9)42-47-44(37-26-18-12-19-27-37,30-39(49-47)35-22-14-10-15-23-35)45(38-28-20-13-21-29-38)31-40(50-48(42)45)36-24-16-11-17-25-36/h10-34H,1-9H3/t44-,45-,47-,48-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=C3C=CC=CC3=CC4=CC=CC=C42)/C#N
InChI: InChI=1S/C25H24N2O/c1-17-8-2-7-13-24(17)27-25(28)20(16-26)15-23-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)23/h3-6,9-12,14-15,17,24H,2,7-8,13H2,1H3,(H,27,28)/b20-15+/t17-,24+/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCNC(=O)N)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC8=NC9=CC=CC=C9N8
InChI: InChI=1S/C51H47N7O10/c1-65-26-27-67-50(64)57-39-22-21-31(12-11-23-53-49(52)63)28-36(39)51(48(57)62)41(46(60)54-30-40-55-37-19-8-9-20-38(37)56-40)43-47(61)68-44(33-15-6-3-7-16-33)42(32-13-4-2-5-14-32)58(43)45(51)34-17-10-18-35(29-34)66-25-24-59/h2-10,13-22,28-29,41-45,59H,23-27,30H2,1H3,(H,54,60)(H,55,56)(H3,52,53,63)/t41-,42-,43-,44+,45+,51-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CSC2=C(C=C(C=C2)Br)C
InChI: InChI=1S/C18H24BrNO3S/c1-12-5-3-4-6-15(12)20-17(21)10-23-18(22)11-24-16-8-7-14(19)9-13(16)2/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
SMILES: CC(C)[C@H]1CCC(=O)[C@H]([C@@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChI: InChI=1S/C27H52O5Si2/c1-19(2)21-14-15-23(28)24(25(29)30-9)22(21)16-20(17-31-33(10,11)26(3,4)5)18-32-34(12,13)27(6,7)8/h16,19,21-22,24H,14-15,17-18H2,1-13H3/t21-,22-,24+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C2C(=O)NNC(=O)COC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H18Cl2N2O3/c17-9-5-6-13(12(18)7-9)23-8-14(21)19-20-16(22)15-10-3-1-2-4-11(10)15/h5-7,10-11,15H,1-4,8H2,(H,19,21)(H,20,22)/t10-,11-/m0/s1
SMILES: CN([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)OC6=CC=CC(=C6)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C50H54N4O11/c1-3-28-62-50-46(52(2)47(57)25-20-34-18-21-37(22-19-34)53(58)59)32-44(51-63-33-35-12-5-4-6-13-35)42-29-36(14-7-9-26-55)41(17-8-10-27-56)48(49(42)50)43-31-40(23-24-45(43)65-50)64-39-16-11-15-38(30-39)54(60)61/h3-6,11-13,15-16,18-25,29-31,36,41,46,48-49,55-56H,1,7-10,14,17,26-28,32-33H2,2H3/t36-,41+,46-,48+,49+,50+/m0/s1
SMILES: COC(=O)C12[C@@H]3[C@H]4[C@H]5[C@H]6C3C7[C@@H]1[C@@H]8[C@@H]9[C@H]7C6(C1([C@@H]9C3[C@@H]8C2([C@@H]4C3[C@@H]51)OC(=O)C(=O)Cl)OC(=O)C(=O)Cl)C(=O)OC
InChI: InChI=1S/C28H22Cl2O10/c1-37-23(35)25-11-3-4-12(25)6-8-14(4)26(24(36)38-2)13(3)7-5(11)15-9-10(16(6)27(15,25)39-21(33)19(29)31)18(8)28(26,17(7)9)40-22(34)20(30)32/h3-18H,1-2H3/t3?,4?,5-,6+,7+,8-,9?,10?,11+,12-,13-,14+,15+,16-,17-,18+,25?,26?,27?,28?
SMILES: C1CCC(C1)CCC(=O)N([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO)C5CCCC5
InChI: InChI=1S/C28H38N2O5/c31-16-15-29-28(34)21-17-22(26(33)27-25(21)20-11-5-6-12-23(20)35-27)30(19-9-3-4-10-19)24(32)14-13-18-7-1-2-8-18/h5-6,11-12,17-19,22,25-27,31,33H,1-4,7-10,13-16H2,(H,29,34)/t22-,25+,26+,27+/m1/s1
SMILES: C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)NNC(=O)[C@@H]3C[C@@H]4C[C@@H]3C=C4
InChI: InChI=1S/C19H23N3O5S/c23-18(20-21-19(24)17-11-13-4-5-14(17)10-13)15-2-1-3-16(12-15)28(25,26)22-6-8-27-9-7-22/h1-5,12-14,17H,6-11H2,(H,20,23)(H,21,24)/t13-,14-,17+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C=CC5=CC(=C(C=C5)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C
InChI: InChI=1S/C34H29NO7/c1-17-14-28(38)30-23(10-4-19-5-13-27(37)29(15-19)42-3)22-11-12-24-31(25(22)16-26(30)32(17)39)34(41)35(33(24)40)21-8-6-20(7-9-21)18(2)36/h4-11,13-15,23-25,31,37H,12,16H2,1-3H3/t23-,24-,25+,31-/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N[14C](=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/i41+2
SMILES: C[C@@H]1CN(C[C@@H]1N)C2=C(C(=C3C(=C2C)N(C=C(C3=O)C(=O)O)C4CC4)N)F
InChI: InChI=1S/C19H23FN4O3/c1-8-5-23(7-12(8)21)17-9(2)16-13(15(22)14(17)20)18(25)11(19(26)27)6-24(16)10-3-4-10/h6,8,10,12H,3-5,7,21-22H2,1-2H3,(H,26,27)/t8-,12+/m1/s1
SMILES: C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3CCNC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)NC(=O)C7=CC=C(C(C7O)O)Cl
InChI: InChI=1S/C34H34ClN7O7/c35-22-10-9-21(28(44)29(22)45)33(47)41-26-30(46)24(14-43)49-34(26)42-17-40-27-31(38-16-39-32(27)42)36-12-11-19-13-37-25-20(19)7-4-8-23(25)48-15-18-5-2-1-3-6-18/h1-10,13,16-17,24,26,28-30,34,37,43-46H,11-12,14-15H2,(H,41,47)(H,36,38,39)/t24-,26-,28?,29?,30-,34-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@H]2CC(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N\OCC4=CC(=NO4)C5=NC(=CC=C5)C(=O)NCC)/CO2)C)C)(C)O
InChI: InChI=1S/C45H66N6O13/c1-12-36-45(9,57)37-19-33(47-28(7)52)24(3)20-44(8,40(26(5)38(53)27(6)42(56)62-36)63-43-39(54)35(51(10)11)17-25(4)61-43)59-22-29(21-58-37)49-60-23-30-18-34(50-64-30)31-15-14-16-32(48-31)41(55)46-13-2/h14-16,18,24-27,35-37,39-40,43,54,57H,12-13,17,19-23H2,1-11H3,(H,46,55)/b47-33?,49-29-/t24-,25-,26+,27-,35+,36-,37-,39-,40-,43+,44-,45-/m1/s1
SMILES: CC1=CC(=C(C=C1Cl)OC)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H21ClN2O4/c1-11-9-15(16(26-2)10-14(11)20)21-17(23)7-8-22-18(24)12-5-3-4-6-13(12)19(22)25/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,21,23)/t12-,13+
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)OC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C35H28N2O4/c1-22-16-18-26(19-17-22)37-33(38)28-29(34(37)39)31(36-21-20-23-10-8-9-15-27(23)30(28)36)35(40)41-32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-21,28-32H,1H3/t28-,29+,30+,31-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C22H30N2O4/c1-15-7-6-10-19(16(15)2)24-13-18(11-21(24)26)22(27)28-14-20(25)23-12-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-19H,6-7,10-14H2,1-2H3,(H,23,25)/t15-,16-,18-,19+/m1/s1
SMILES: CC1=CC(=CC=C1)CN2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)N=N2
InChI: InChI=1S/C18H15FN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
SMILES: C=CCN1C(=O)[C@H]([C@H]2[C@@H]3[C@]1(CCCC3)OC4=CC=CC=C24)C(=O)NC5=CC=CC=C5
InChI: InChI=1S/C25H26N2O3/c1-2-16-27-24(29)22(23(28)26-17-10-4-3-5-11-17)21-18-12-6-7-14-20(18)30-25(27)15-9-8-13-19(21)25/h2-7,10-12,14,19,21-22H,1,8-9,13,15-16H2,(H,26,28)/t19-,21-,22-,25+/m1/s1
SMILES: CC1(CC2=C([C@@H]([C@](C(=N2)SC)(CC=C)C#N)C3=CC=C(C=C3)Br)C(=O)C1)C
InChI: InChI=1S/C22H23BrN2OS/c1-5-10-22(13-24)19(14-6-8-15(23)9-7-14)18-16(25-20(22)27-4)11-21(2,3)12-17(18)26/h5-9,19H,1,10-12H2,2-4H3/t19-,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CO4
InChI: InChI=1S/C21H24N4O2S/c1-15-8-5-6-11-17(15)22-19(26)14-28-21-24-23-20(18-12-7-13-27-18)25(21)16-9-3-2-4-10-16/h2-4,7,9-10,12-13,15,17H,5-6,8,11,14H2,1H3,(H,22,26)/t15-,17-/m1/s1
SMILES: C1CC(=CC(=O)C1)N=C2C[C@H]3[C@@H](CO[C@H](O3)C4=CC=CC=C4)OC2=O
InChI: InChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9,16-17,19H,4,7-8,10-11H2/t16-,17+,19+/m0/s1
SMILES: CC(C)C1=NC=C(S1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C38H60N6O4S/c1-24(2)33(41-37(48)43(8)22-29-20-39-36(49-29)25(3)4)35(47)40-30(18-26-14-10-9-11-15-26)32(45)23-44-21-28-17-13-12-16-27(28)19-31(44)34(46)42-38(5,6)7/h9-11,14-15,20,24-25,27-28,30-33,45H,12-13,16-19,21-23H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)/t27-,28+,30-,31-,32+,33-/m0/s1
SMILES: CCOC(=O)NC(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChI: InChI=1S/C15H18N2O7/c1-2-23-15(22)16-11(18)8-24-12(19)7-17-13(20)9-5-3-4-6-10(9)14(17)21/h3-4,9-10H,2,5-8H2,1H3,(H,16,18,22)/t9-,10-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C=C(C=C6OC)OC)O)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C32H28BrNO7/c1-4-15-5-7-16(8-6-15)34-31(38)19-10-9-18-20(26(19)32(34)39)13-21-27(24(36)14-22(33)30(21)37)28(18)29-23(35)11-17(40-2)12-25(29)41-3/h5-9,11-12,14,19-20,26,28,35H,4,10,13H2,1-3H3/t19-,20+,26-,28-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+]2CCN(CC2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H35N3O2/c1-16-6-5-7-21(17(16)2)23-22(26)18(3)24-12-14-25(15-13-24)19-8-10-20(27-4)11-9-19/h8-11,16-18,21H,5-7,12-15H2,1-4H3,(H,23,26)/p+1/t16-,17-,18-,21+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C3=C(C=CS3)[C@]4(O2)C[NH+]5CCC4CC5
InChI: InChI=1S/C17H23NOS/c1-2-4-15-13(3-1)16-14(7-10-20-16)17(19-15)11-18-8-5-12(17)6-9-18/h7,10,12-13,15H,1-6,8-9,11H2/p+1/t13-,15-,17-/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@@H]([C@@]3([C@H]2CO)O)N4C)N
InChI: InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21)13-7(16(13)2)3-17(14)10(8)11(5)19/h6-7,13,18,21H,3-4,15H2,1-2H3/t6-,7+,13-,14+,16?/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)Br
InChI: InChI=1S/C18H15BrN2O2/c19-12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(22)23)7-8-17(16)20-18/h1-5,7-10,14-15,18,20H,6H2/t14-,15-,18-/m1/s1
SMILES: CC(C)C[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)Cl)C4(N1)C(=O)NC(=O)NC4=O
InChI: InChI=1S/C19H19ClN4O5/c1-8(2)7-11-12-13(19(23-11)16(27)21-18(29)22-17(19)28)15(26)24(14(12)25)10-5-3-9(20)4-6-10/h3-6,8,11-13,23H,7H2,1-2H3,(H2,21,22,27,28,29)/t11-,12+,13-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17+,19+,20-,21+/m0/s1
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InChI: InChI=1S/C31H20ClNO4/c32-23-17-9-10-18-24(23)33-28(35)25-26(29(33)36)31(20-13-5-2-6-14-20)27(34)21-15-7-8-16-22(21)30(25,37-31)19-11-3-1-4-12-19/h1-18,25-26H/t25-,26+,30+,31+/m0/s1
SMILES: C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)OC(=O)C)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C
InChI: InChI=1S/C43H58O5/c1-30(19-15-21-32(3)23-24-37-39(34(5)44)38(46-12)29-40(37,7)8)17-13-14-18-31(2)20-16-22-33(4)25-26-43-41(9,10)27-36(47-35(6)45)28-42(43,11)48-43/h13-26,36,38H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,24-23+,26-25+,30-17-,31-18+,32-21+,33-22+/t36-,38?,42+,43-/m0/s1
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5NC(=O)NC)C)C(=O)O3)O)C)\C)O[C@@H]1C(C)C
InChI: InChI=1S/C35H52N2O7/c1-20(2)30-23(5)13-14-34(44-30)18-27-17-26(43-34)12-11-22(4)15-21(3)9-8-10-25-19-41-31-29(37-33(39)36-7)24(6)16-28(32(38)42-27)35(25,31)40/h8-11,16,20-21,23,26-31,40H,12-15,17-19H2,1-7H3,(H2,36,37,39)/b9-8+,22-11+,25-10+/t21-,23-,26+,27-,28-,29+,30+,31+,34+,35+/m0/s1
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C(C)C)NC[C@]2([C@@H]([C@H]([C@H](CO2)O)O)O)O)O
InChI: InChI=1S/C30H51N7O12S/c1-13(2)6-17(26(43)37-22(15(5)38)28(45)36-19(10-50)29(46)47)34-25(42)18(7-16-8-31-12-33-16)35-27(44)21(14(3)4)32-11-30(48)24(41)23(40)20(39)9-49-30/h8,12-15,17-24,32,38-41,48,50H,6-7,9-11H2,1-5H3,(H,31,33)(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H,46,47)/t15-,17+,18+,19+,20+,21+,22+,23+,24-,30+/m1/s1
SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C(CC6=CC=CC=C6)NC(=O)OC(C)(C)C)(OC5)C(=O)OC)O)O)C)O
InChI: InChI=1S/C35H43NO13/c1-16-18-13-21-34-15-46-35(30(43)45-6,27(40)23(39)25(34)33(18,5)14-20(37)22(16)38)26(34)24(29(42)47-21)48-28(41)19(12-17-10-8-7-9-11-17)36-31(44)49-32(2,3)4/h7-11,18-19,21,23-27,38-40H,12-15H2,1-6H3,(H,36,44)/t18-,19?,21+,23+,24+,25+,26+,27-,33-,34+,35?/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=CC(=C4)CN5[C@H]6C(=O)O[C@@H]7C[C@]6([C@H](O5)[C@@H]8[C@H]7OC(O8)(C9=CC=CC=C9)C3=CC=CC=C3)C(=O)NCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C56H69N3O11/c1-52(2,3)67-45(62)23-21-39(33-60)58-44(61)25-27-57-51(64)55-31-42-46-47(69-56(68-46,37-16-9-7-10-17-37)38-18-11-8-12-19-38)49(55)70-59(48(55)50(63)65-42)32-35-15-13-14-34(28-35)29-36-20-22-43-54(6,66-43)26-24-41-40(36)30-53(41,4)5/h7-19,28-29,39-43,46-49,60H,20-27,30-33H2,1-6H3,(H,57,64)(H,58,61)/t39-,40+,41+,42+,43?,46-,47-,48-,49+,54+,55-/m0/s1