EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCC(=O)N1[C@H]([C@@H]2C(=N1)C3CC[NH+]2CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-3-5-13(6-4-12)21(23)24)17-15(18-20)11-7-9-19(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/p+1/t16-,17-/m0/s1
SMILES: CC1CC[C@@]23CC(C(C(=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC(=O)CCCCC(=O)N[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)C(=O)OC)C)C)C)OC)OC(=O)C)OC(=O)C
InChI: InChI=1S/C61H87NO11/c1-35-22-27-61-34-43(71-36(2)63)52(72-37(3)64)53(69-12)50(61)39(35)32-38-18-20-42(68-11)51(49(38)61)73-48(66)17-15-14-16-47(65)62-46-24-25-57(8)44(56(46,6)7)23-26-59(10)45(57)21-19-40-41-33-55(4,5)28-30-60(41,54(67)70-13)31-29-58(40,59)9/h18-20,35,39,41,43-46,52H,14-17,21-34H2,1-13H3,(H,62,65)/t35?,39-,41+,43?,44+,45-,46+,52?,57+,58-,59-,60+,61+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH+](C)CC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C21H28N2O/c1-16-7-3-6-10-20(16)22-21(24)15-23(2)14-17-11-12-18-8-4-5-9-19(18)13-17/h4-5,8-9,11-13,16,20H,3,6-7,10,14-15H2,1-2H3,(H,22,24)/p+1/t16-,20-/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC=CS3)C(=O)O
InChI: InChI=1S/C18H19N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h5-10,13-14H,1-4H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1
SMILES: CC(C)NC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CN3C=C(N=N3)C[NH+](C)C
InChI: InChI=1S/C17H30N6O/c1-12(2)18-17(24)16-11-22-6-5-13(16)7-15(22)10-23-9-14(19-20-23)8-21(3)4/h9,12-13,15-16H,5-8,10-11H2,1-4H3,(H,18,24)/p+2/t13-,15+,16-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(C#C)O)CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C29H48O2Si/c1-10-29(7,30)25-14-13-23-22-12-11-20-19-21(31-32(8,9)26(2,3)4)15-17-27(20,5)24(22)16-18-28(23,25)6/h1,11,21-25,30H,12-19H2,2-9H3/t21-,22-,23-,24-,25-,27-,28-,29-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H]([C@H]4COP(O4)O3)O[C@@H]2O1)C
InChI: InChI=1S/C9H13O6P/c1-9(2)12-7-6-5(11-8(7)13-9)4-3-10-16(14-4)15-6/h4-8H,3H2,1-2H3/t4-,5-,6+,7-,8-,16?/m1/s1
SMILES: C[C@H]1C2=CC=CC=C2N=C3N1[C@H]([C@@]3(C)C4=CC=CC=C4)C5=CC=CO5
InChI: InChI=1S/C22H20N2O/c1-15-17-11-6-7-12-18(17)23-21-22(2,16-9-4-3-5-10-16)20(24(15)21)19-13-8-14-25-19/h3-15,20H,1-2H3/t15-,20-,22+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CN(N=N3)[C@@H]4[C@H]([C@H]([C@H](O[C@@H]4SC5=CC=CC=C5)CO)O)O
InChI: InChI=1S/C37H41N7O10S/c45-21-28-32(49)33(50)31(37(54-28)55-24-14-8-3-9-15-24)44-20-27(42-43-44)36(53)41-26(17-23-12-6-2-7-13-23)35(52)38-18-29(46)40-25(34(51)39-19-30(47)48)16-22-10-4-1-5-11-22/h1-15,20,25-26,28,31-33,37,45,49-50H,16-19,21H2,(H,38,52)(H,39,51)(H,40,46)(H,41,53)(H,47,48)/t25-,26-,28+,31+,32-,33+,37+/m0/s1
SMILES: CO[C@@H]1CC(=O)C2=C3[C@@]14OC5=C6C(=C(C=C5)OC)C(=O)C=C[C@]6(O4)OC3=CC=C2
InChI: InChI=1S/C22H16O7/c1-25-14-6-7-16-20-18(14)12(23)8-9-21(20)27-15-5-3-4-11-13(24)10-17(26-2)22(28-16,29-21)19(11)15/h3-9,17H,10H2,1-2H3/t17-,21-,22-/m1/s1
SMILES: CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI: InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2F)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C17H18FN3O5/c1-9-2-4-10(5-3-9)16(24)19-15-11(18)7-21(17(25)20-15)14-6-12(23)13(8-22)26-14/h2-5,7,12-14,22-23H,6,8H2,1H3,(H,19,20,24,25)/t12-,13+,14+/m0/s1
SMILES: CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@H]2[C@@H](C(=O)N[C@@H](C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N2)NC(=O)C)CC4=CC=C(C=C4)OCC5=C(C=CC=C5Cl)Cl)CC6=CC=CC=C6)O)N)C)C)OC
InChI: InChI=1S/C54H65Cl2N9O11S/c1-31-26-46(75-5)32(2)33(3)49(31)77(73,74)64-54(57)58-24-10-16-42-48(68)52(71)63-43(28-35-12-7-6-8-13-35)50(69)61-37(27-36-18-21-38(22-19-36)76-30-39-40(55)14-9-15-41(39)56)20-23-47(67)59-29-44(60-34(4)66)53(72)65-25-11-17-45(65)51(70)62-42/h6-9,12-15,18-23,26,37,42-45,48,68H,10-11,16-17,24-25,27-30H2,1-5H3,(H,59,67)(H,60,66)(H,61,69)(H,62,70)(H,63,71)(H3,57,58,64)/b23-20+/t37-,42+,43-,44+,45+,48+/m1/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@H](O1)OCC4=CC=C3CO2
InChI: InChI=1S/C17H22O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,11-15H,6-8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)N(C)C2CCCCC2)C3=COC4=CC=CC=C4C3=O)CCOCCOCCO
InChI: InChI=1S/C30H41NO8/c1-3-37-30-22(13-15-35-17-18-36-16-14-32)24(25-20-38-26-12-8-7-11-23(26)28(25)33)19-27(39-30)29(34)31(2)21-9-5-4-6-10-21/h7-8,11-12,19-22,24,30,32H,3-6,9-10,13-18H2,1-2H3/t22-,24-,30+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=C(N(N=C2C)[C@@H]3CCS(=O)(=O)C3)C)/C#N
InChI: InChI=1S/C20H28N4O3S/c1-13-6-4-5-7-19(13)22-20(25)16(11-21)10-18-14(2)23-24(15(18)3)17-8-9-28(26,27)12-17/h10,13,17,19H,4-9,12H2,1-3H3,(H,22,25)/b16-10+/t13-,17+,19-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3CC=C[C@H]3CCC#C
InChI: InChI=1S/C25H30OSi/c1-5-6-14-21-15-13-20-24(21)26-27(25(2,3)4,22-16-9-7-10-17-22)23-18-11-8-12-19-23/h1,7-13,15-19,21,24H,6,14,20H2,2-4H3/t21-,24+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4
InChI: InChI=1S/C21H28N4O2S/c26-19(24-13-6-10-17-9-4-5-11-18(17)24)15-28-21-23-22-20(27)25(21)14-12-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,22,27)/t17-,18+/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)CCC8CCCC8
InChI: InChI=1S/C51H67N3O7/c1-3-30-60-51-47(54(48(57)24-21-36-13-4-5-14-36)35-39-18-12-17-37-15-6-7-19-41(37)39)34-45(52-58-2)43-32-38(16-8-10-28-55)42(20-9-11-29-56)49(50(43)51)44-33-40(22-23-46(44)61-51)59-31-27-53-25-26-53/h3,6-7,12,15,17-19,22-23,32-33,36,38,42,47,49-50,55-56H,1,4-5,8-11,13-14,16,20-21,24-31,34-35H2,2H3/t38-,42+,47-,49+,50+,51+/m0/s1
SMILES: CCN(CC)C(=O)C1=CC=CC=C1SC2=C(N3[C@H]([C@H]2C)[C@H](C3=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C34H45N3O7SSi/c1-10-35(11-2)31(38)25-14-12-13-15-26(25)45-30-21(3)28-27(22(4)44-46(8,9)34(5,6)7)32(39)36(28)29(30)33(40)43-20-23-16-18-24(19-17-23)37(41)42/h12-19,21-22,27-28H,10-11,20H2,1-9H3/t21-,22-,27-,28-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC=C(C=C6)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C40H31ClFN3O6/c1-21(46)22-2-14-28(15-3-22)44-36(48)31-19-18-30-32(34(31)38(44)50)20-33-37(49)45(43-27-12-10-26(42)11-13-27)39(51)40(33,24-6-8-25(41)9-7-24)35(30)23-4-16-29(47)17-5-23/h2-18,31-35,43,47H,19-20H2,1H3/t31-,32+,33-,34-,35-,40+/m0/s1
SMILES: C[C@@H]([C@H]1[C@@]2(CCO1)[C@@]3(CCO2)C(=O)CCO3)N(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C26H31NO4/c1-20(24-26(13-16-29-24)25(14-17-31-26)23(28)12-15-30-25)27(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-11,20,24H,12-19H2,1H3/t20-,24-,25+,26-/m0/s1
SMILES: CC1=CC(=C(S1)SC)C2=NO[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C17H14N2O3S2/c1-9-8-11(17(23-2)24-9)13-12-14(22-18-13)16(21)19(15(12)20)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3/t12-,14+/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)CN3C4=C(C=C(C=C4)Cl)OC3=O
InChI: InChI=1S/C18H21ClN2O3/c19-14-5-6-15-16(9-14)24-18(23)21(15)11-17(22)20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2/t12-,13-/m0/s1
SMILES: CN1C(=O)[C@H]2[C@H](C1=O)[C@]([NH2+][C@H]2C3=CC=C(C=C3)N(C)C)(CCSC)C(=O)OC
InChI: InChI=1S/C20H27N3O4S/c1-22(2)13-8-6-12(7-9-13)16-14-15(18(25)23(3)17(14)24)20(21-16,10-11-28-5)19(26)27-4/h6-9,14-16,21H,10-11H2,1-5H3/p+1/t14-,15+,16-,20+/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@H]2C(=O)NC3=C(C=CC(=C3)F)F)C(=O)[O-]
InChI: InChI=1S/C15H13F2NO3/c16-9-3-4-10(17)11(6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)/p-1/t7-,8+,12+,13+/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N.C[Se]CC[C@@H](C(=O)O)N
InChI: InChI=1S/C15H18N4O5.C5H11NO2Se/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-9-3-2-4(6)5(7)8/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);4H,2-3,6H2,1H3,(H,7,8)/t6-,7+,13+,15-;4-/m10/s1
SMILES: C[C@@H]1[C@H](O[C@@H]2[C@H]1[C@]3([C@H](C[C@H]4[C@H](C3=C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)CCC(=C)C
InChI: InChI=1S/C36H48O5/c1-21(2)12-15-30-22(3)33-31(40-30)19-29-27-14-13-25-18-26(39-23(4)37)16-17-35(25,5)28(27)20-32(36(29,33)6)41-34(38)24-10-8-7-9-11-24/h7-11,19,22,25-28,30-33H,1,12-18,20H2,2-6H3/t22-,25+,26+,27-,28+,30-,31+,32+,33+,35+,36-/m1/s1
SMILES: C[C@@H]1C=C2[C@@](C3C1[C@]4([C@H](CC5C(C4[C@H]3C(=O)C)[C@H](C(=O)C6[C@@]5([C@H](C=CC6)OC(=O)C)C)O)OC(=O)C)C)([C@](C(=O)O2)(C)O)C
InChI: InChI=1S/C34H44O10/c1-14-12-22-33(7,34(8,41)30(40)44-22)27-23(15(2)35)26-24-19(13-21(43-17(4)37)32(26,6)25(14)27)31(5)18(28(38)29(24)39)10-9-11-20(31)42-16(3)36/h9,11-12,14,18-21,23-27,29,39,41H,10,13H2,1-8H3/t14-,18?,19?,20+,21+,23-,24?,25?,26?,27?,29-,31+,32-,33+,34-/m1/s1
SMILES: C1C[C@]([C@H]([C@H]1O)O)(C#N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C12H19NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h5-11,14-19H,1-3H2/t5-,6+,7-,8-,9+,10-,11+,12+/m0/s1
SMILES: C[C@H]1[C@H](OC2=CC=CC=C2O1)C(=O)NC3=CC(=C(C=C3)C)C
InChI: InChI=1S/C18H19NO3/c1-11-8-9-14(10-12(11)2)19-18(20)17-13(3)21-15-6-4-5-7-16(15)22-17/h4-10,13,17H,1-3H3,(H,19,20)/t13-,17-/m0/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@@H](C)CC=C)C2=CC=CC=C2
InChI: InChI=1S/C16H19NO3/c1-4-8-11(2)15(18)17-12(3)14(20-16(17)19)13-9-6-5-7-10-13/h4-7,9-12,14H,1,8H2,2-3H3/t11-,12+,14+/m0/s1
SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-]
InChI: InChI=1S/C18H21NO7/c1-25-17(23)10-7-8-13(18(24)26-2)14(9-10)19-15(20)11-5-3-4-6-12(11)16(21)22/h7-9,11-12H,3-6H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@H]3CSC(=O)O3)OC(=O)C(C)(C)C)C
InChI: InChI=1S/C15H22O7S/c1-14(2,3)12(16)20-9-8(7-6-23-13(17)18-7)19-11-10(9)21-15(4,5)22-11/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-/m1/s1
SMILES: C1=C[C@]2([C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC=C(C=C4)Br)CO
InChI: InChI=1S/C15H12BrNO4/c16-8-1-3-9(4-2-8)17-13(19)11-10-5-6-15(7-18,21-10)12(11)14(17)20/h1-6,10-12,18H,7H2/t10-,11-,12+,15-/m1/s1
SMILES: CC1=CC(=NN1C)CN2C3=C(C=C2C(=O)N4CCCC4)[C@H]5[C@@H](C3)CN([C@@]5(CC6=CC=C(C=C6)F)C(=O)OC)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C36H38FN5O4/c1-23-17-28(38-39(23)2)22-41-30-18-26-21-42(33(43)25-9-5-4-6-10-25)36(35(45)46-3,20-24-11-13-27(37)14-12-24)32(26)29(30)19-31(41)34(44)40-15-7-8-16-40/h4-6,9-14,17,19,26,32H,7-8,15-16,18,20-22H2,1-3H3/t26-,32+,36+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](CCCC3=O)OC4=C2C(=O)CCC4
InChI: InChI=1S/C21H23NO4/c1-12(23)22-14-10-8-13(9-11-14)19-20-15(24)4-2-6-17(20)26-18-7-3-5-16(25)21(18)19/h8-11,17,19-20H,2-7H2,1H3,(H,22,23)/t17-,19+,20+/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI: InChI=1S/C43H79N5O13P2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-41(49)59-37(33-56-30-28-26-24-22-20-17-15-13-11-9-7-5-2)34-57-62(52,53)61-63(54,55)58-35-39-38(46-47-44)31-40(60-39)48-32-36(3)42(50)45-43(48)51/h32,37-40H,4-31,33-35H2,1-3H3,(H,52,53)(H,54,55)(H,45,50,51)/t37?,38-,39+,40+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)C(=O)N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H53NO5Si3/c1-22(2,3)31(10,11)27-16-17-18(29-32(12,13)23(4,5)6)19(20(28-17)21(25)26)30-33(14,15)24(7,8)9/h17-20H,16H2,1-15H3,(H2,25,26)/t17-,18-,19-,20-/m1/s1
SMILES: C1C[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CC4=CC=CC=C4)C5([NH+]2C1)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C24H20N2O4/c27-20-15-9-4-5-10-16(15)21(28)24(20)19-18(17-11-6-12-26(17)24)22(29)25(23(19)30)13-14-7-2-1-3-8-14/h1-5,7-10,17-19H,6,11-13H2/p+1/t17-,18-,19-/m0/s1
SMILES: CC1=NC(=NN1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N
InChI: InChI=1S/C9H16N4O5/c1-3-11-9(10)12-13(3)8-7(17)6(16)5(15)4(2-14)18-8/h4-8,14-17H,2H2,1H3,(H2,10,12)/t4-,5-,6+,7-,8-/m1/s1
SMILES: C/C(=C\C=C)/[C@H]1C=C[C@H](O[C@@H]1CC(OC)OC)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H38O4Si/c1-10-11-16(2)18-13-12-17(15-24-26(8,9)21(3,4)5)25-19(18)14-20(22-6)23-7/h10-13,17-20H,1,14-15H2,2-9H3/b16-11+/t17-,18+,19+/m0/s1
SMILES: CCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)NC2=C3C(=NC=N2)N(C=N3)CC4=CC=CC=C4)C
InChI: InChI=1S/C32H47N7O5/c1-3-4-5-6-7-8-9-10-14-17-24(40)33-18-25(41)37-26-22(2)44-32(29(43)28(26)42)38-30-27-31(35-20-34-30)39(21-36-27)19-23-15-12-11-13-16-23/h11-13,15-16,20-22,26,28-29,32,42-43H,3-10,14,17-19H2,1-2H3,(H,33,40)(H,37,41)(H,34,35,38)/t22-,26-,28+,29+,32-/m0/s1
SMILES: C/C(=C\1/C[C@H]([C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C)C(=O)OC)/O
InChI: InChI=1S/C16H25NO5/c1-9(18)10-8-11(14(19)21-5)13-7-6-12(10)17(13)15(20)22-16(2,3)4/h11-13,18H,6-8H2,1-5H3/b10-9+/t11-,12+,13-/m1/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=C(C=C6)OCCO)C(=O)N(C5=O)CCC7=CC=C(C=C7)O)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C43H39Cl2N3O8/c1-55-29-13-6-26(7-14-29)43-34(40(52)48(42(43)54)46-36-17-8-27(44)22-35(36)45)23-33-31(38(43)25-4-11-30(12-5-25)56-21-20-49)15-16-32-37(33)41(53)47(39(32)51)19-18-24-2-9-28(50)10-3-24/h2-15,17,22,32-34,37-38,46,49-50H,16,18-21,23H2,1H3/t32-,33+,34-,37-,38-,43+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC(=C(C=C2)C)C
InChI: InChI=1S/C19H24N2O6/c1-11-4-5-14(6-12(11)2)20-18(23)10-27-19(24)8-15-16(9-21(25)26)13(3)7-17(15)22/h4-6,13,15-16H,7-10H2,1-3H3,(H,20,23)/t13-,15-,16-/m1/s1
SMILES: C1C[C@@H]([C@H](C[C@@H]1N=C=S)N(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChI: InChI=1S/C11H25N3O12P4S/c15-27(16,17)5-13(6-28(18,19)20)10-2-1-9(12-4-31)3-11(10)14(7-29(21,22)23)8-30(24,25)26/h9-11H,1-3,5-8H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t9-,10+,11+/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCNC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C24H25N3O5S/c1-24(2)19(23(31)32-14-25-20(29)16-11-7-4-8-12-16)27-21(30)18(22(27)33-24)26-17(28)13-15-9-5-3-6-10-15/h3-12,18-19,22H,13-14H2,1-2H3,(H,25,29)(H,26,28)/t18-,19+,22-/m1/s1
SMILES: COCCC(=O)N(CC1=CC=C(C=C1)F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C28H32FIN2O8/c1-38-10-7-25(35)32(15-17-3-5-20(29)6-4-17)22-13-19(28(37)31-8-9-33)14-23(26(22)36)40-27-21(30)11-18(16-34)12-24(27)39-2/h3-6,11-12,14,16,22-23,26,33,36H,7-10,13,15H2,1-2H3,(H,31,37)/t22-,23+,26+/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=C(C=C3)I
InChI: InChI=1S/C19H24INO4/c1-11(2)24-19(23)17-15-9-8-14(21(15)3)10-16(17)25-18(22)12-4-6-13(20)7-5-12/h4-7,11,14-17H,8-10H2,1-3H3/t14-,15+,16-,17+/m0/s1
SMILES: C1CC[C@]2([C@H](C1)C[C@@H]3CCCC[C@@]3(N2CC4=CC=CC=N4)C#N)C#N
InChI: InChI=1S/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2/t17-,18+,20-,21-/m1/s1
SMILES: CC1=NC2=C(S1)C=[N+](C=C2)CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)O
InChI: InChI=1S/C21H19N7O5S3/c1-9-23-11-3-4-27(6-13(11)36-9)5-10-7-34-19-15(18(30)28(19)16(10)20(31)32)25-17(29)14(26-33-2)12-8-35-21(22)24-12/h3-4,6,8,15,19H,5,7H2,1-2H3,(H3-,22,24,25,29,31,32)/p+1/b26-14-/t15-,19-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C
InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14?,15-,16-,17-,18+,20-,21-/m0/s1
SMILES: CCOC(=O)[C@@H]1C[C@H]1CN(CCC2=CC=CC=C2)C(=O)C3=NC=CC4=CC=CC=C43
InChI: InChI=1S/C25H26N2O3/c1-2-30-25(29)22-16-20(22)17-27(15-13-18-8-4-3-5-9-18)24(28)23-21-11-7-6-10-19(21)12-14-26-23/h3-12,14,20,22H,2,13,15-17H2,1H3/t20-,22+/m0/s1
SMILES: CN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=CC=C3F)(CO)C(=O)OC
InChI: InChI=1S/C16H17FN2O5/c1-19-13(21)10-11(14(19)22)16(7-20,15(23)24-2)18-12(10)8-5-3-4-6-9(8)17/h3-6,10-12,18,20H,7H2,1-2H3/p+1/t10-,11-,12+,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=CC(=CC=C3)F
InChI: InChI=1S/C18H19FN2O4/c1-11-5-2-3-8-14(11)21-17(24)16(23)20(18(21)25)10-15(22)12-6-4-7-13(19)9-12/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3/t11-,14-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)OCC3=CC=CC=C3)O)OCC4=CC=CC=C4
InChI: InChI=1S/C20H22O5/c21-17-18(22-11-14-7-3-1-4-8-14)16-13-24-20(25-16)19(17)23-12-15-9-5-2-6-10-15/h1-10,16-21H,11-13H2/t16-,17+,18-,19-,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]3[C@H]2C(OC4=C3C=C(C=C4)C#N)(C)C
InChI: InChI=1S/C19H18N2O3S/c1-12-4-7-14(8-5-12)25(22,23)21-17-15-10-13(11-20)6-9-16(15)24-19(2,3)18(17)21/h4-10,17-18H,1-3H3/t17-,18+,21?/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H]([C@@H]3C(=O)O[C@@H]4[C@@]3(O2)[C@H](C5=CC=CC=C45)O)C(=O)NC6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H19Cl2NO5/c27-17-11-10-14(12-18(17)28)29-24(31)19-20-25(32)33-23-16-9-5-4-8-15(16)22(30)26(20,23)34-21(19)13-6-2-1-3-7-13/h1-12,19-23,30H,(H,29,31)/t19-,20-,21+,22+,23+,26+/m1/s1
SMILES: CC(=O)NC1=CN(C(=N1)C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=C3)C(=O)NCCCC(=O)NC4=CN(C(=N4)C(=O)NC5=CN(C(=C5)/C=C/C(=O)N6C[C@H]7C[C@@]78C6=CC(=O)C9=CC=CC=C89)C)C)C)C)C
InChI: InChI=1S/C48H49N15O8/c1-26(64)50-36-23-60(4)43(54-36)47(71)57-38-25-62(6)42(56-38)46(70)52-29-17-33(59(3)22-29)44(68)49-15-9-12-39(66)53-37-24-61(5)41(55-37)45(69)51-28-16-30(58(2)21-28)13-14-40(67)63-20-27-19-48(27)32-11-8-7-10-31(32)34(65)18-35(48)63/h7-8,10-11,13-14,16-18,21-25,27H,9,12,15,19-20H2,1-6H3,(H,49,68)(H,50,64)(H,51,69)(H,52,70)(H,53,66)(H,57,71)/b14-13+/t27-,48-/m1/s1
SMILES: CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CNC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C27H43NO2/c1-4-5-6-7-8-9-10-24(30)23-12-11-21-20-18-28-25-17-19(29)13-15-27(25,3)22(20)14-16-26(21,23)2/h17,20-23,28H,4-16,18H2,1-3H3/t20-,21-,22-,23+,26-,27+/m0/s1
SMILES: C1CN(CC=C1C2=CC=CC=C2)C(=O)[C@H]3CC=CC[C@@H]3C(=O)O
InChI: InChI=1S/C19H21NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-7,10,16-17H,8-9,11-13H2,(H,22,23)/t16-,17-/m0/s1
SMILES: B1(O[C@H]2C[C@@H](O1)[C@@H]([C@H]2C/C=C\CCCC(=O)OC(C)C)/C=C/C(=O)CCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C32H39BO5/c1-24(2)36-32(35)18-12-4-3-11-17-28-29(22-21-27(34)20-19-25-13-7-5-8-14-25)31-23-30(28)37-33(38-31)26-15-9-6-10-16-26/h3,5-11,13-16,21-22,24,28-31H,4,12,17-20,23H2,1-2H3/b11-3-,22-21+/t28-,29-,30+,31-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N(C)CC3=CC=C(C=C3)N4CCOCC4
InChI: InChI=1S/C23H32N4O4/c1-17-5-3-4-10-23(17)21(29)27(22(30)24-23)16-20(28)25(2)15-18-6-8-19(9-7-18)26-11-13-31-14-12-26/h6-9,17H,3-5,10-16H2,1-2H3,(H,24,30)/t17-,23+/m0/s1
SMILES: COC(=O)[C@@]12[C@H]3C=CC(C([C@H]3[C@@H]1C4=CC=CC=C4C5=CC=CC=C25)O)O
InChI: InChI=1S/C22H20O4/c1-26-21(25)22-15-9-5-4-7-13(15)12-6-2-3-8-14(12)19(22)18-16(22)10-11-17(23)20(18)24/h2-11,16-20,23-24H,1H3/t16-,17?,18+,19-,20?,22-/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C39H31N3O6/c1-48-33-21-27(43)17-18-29(33)35-28-19-20-40-37(46)41(26-15-9-4-10-16-26)38(47)42(40)32(28)23-31-36(45)30(24-11-5-2-6-12-24)22-34(44)39(31,35)25-13-7-3-8-14-25/h2-19,21-22,31-32,35,43H,20,23H2,1H3/t31-,32+,35+,39-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](N1[C@H](C)C2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C20H23NO2/c1-3-23-20(22)19-18(14-16-10-6-4-7-11-16)21(19)15(2)17-12-8-5-9-13-17/h4-13,15,18-19H,3,14H2,1-2H3/t15-,18+,19+,21?/m1/s1
SMILES: C[C@H](C/C=C(\C)/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)[C@@H]([C@@]5([C@@]3(CC[C@@H](C5)O)C)O)O)C
InChI: InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-25(20,5)13-12-22-26(6)14-11-19(29)15-27(26,31)23(30)24-28(21,22)32-24/h7,16,18-24,29-31H,8-15H2,1-6H3/b17-7+/t18-,19+,20-,21-,22-,23+,24-,25-,26-,27+,28+/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=C(C=C3)C)(C)C(=O)OCC
InChI: InChI=1S/C19H24N2O4/c1-5-21-16(22)13-14(17(21)23)19(4,18(24)25-6-2)20-15(13)12-9-7-11(3)8-10-12/h7-10,13-15,20H,5-6H2,1-4H3/p+1/t13-,14-,15-,19+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=CC=CC=C6)S(=O)(=O)C7=CC=CS7)O)C(=C5)C(=O)C8=CC9=CC=CC=C9S8)O)C
InChI: InChI=1S/C42H45NO5S3/c1-38-17-14-30(44)24-40(38)20-21-42(31(25-40)37(45)33-23-29-11-6-7-12-32(29)50-33)34(38)15-18-39(2)35(42)16-19-41(39,46)27-43(26-28-9-4-3-5-10-28)51(47,48)36-13-8-22-49-36/h3-13,20-23,25,30,34-35,44,46H,14-19,24,26-27H2,1-2H3/t30?,34-,35-,38-,39+,40+,41-,42-/m1/s1
SMILES: CC(=O)C1=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=C(C=C6)OC)O)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C42H35Cl2N3O8/c1-21(48)22-4-9-25(10-5-22)46-38(50)30-16-15-28-31(36(30)40(46)52)20-32-39(51)47(45-34-17-8-24(43)18-33(34)44)41(53)42(32,23-6-11-26(54-2)12-7-23)37(28)29-14-13-27(55-3)19-35(29)49/h4-15,17-19,30-32,36-37,45,49H,16,20H2,1-3H3/t30-,31+,32-,36-,37+,42+/m0/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@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=NC=CN=C5C=C4)C)C)NC(=O)O2)C
InChI: InChI=1S/C41H58N4O10/c1-11-31-41(8)35(44-39(50)55-41)24(4)32(46)22(2)21-40(7,51-18-12-13-27-14-15-28-29(20-27)43-17-16-42-28)36(25(5)33(47)26(6)37(49)53-31)54-38-34(48)30(45(9)10)19-23(3)52-38/h12-17,20,22-26,30-31,34-36,38,48H,11,18-19,21H2,1-10H3,(H,44,50)/b13-12+/t22-,23-,24+,25+,26-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
SMILES: CC[C@@H]1CCC(=O)[C@H]1[S@@](=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H34O2S/c1-8-16-9-10-20(23)21(16)25(24)22-18(14(4)5)11-17(13(2)3)12-19(22)15(6)7/h11-16,21H,8-10H2,1-7H3/t16-,21+,25-/m1/s1
SMILES: C[C@H]1[C@H](CC[C@@H](O1)OC2(CCC3(CC2)OCC(CO3)(C)C)C)O[C@H]4CC[C@@H]([C@@H](O4)C)O[C@H]5C=CC([C@@H](O5)C)O
InChI: InChI=1S/C30H50O9/c1-19-22(31)7-10-25(34-19)37-23-8-11-26(35-20(23)2)38-24-9-12-27(36-21(24)3)39-29(6)13-15-30(16-14-29)32-17-28(4,5)18-33-30/h7,10,19-27,31H,8-9,11-18H2,1-6H3/t19-,20-,21-,22?,23-,24-,25-,26-,27-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C
InChI: InChI=1S/C18H23ClN2O4/c1-11-5-3-4-6-15(11)20-18(24)21-17(23)10-25-16-8-7-13(19)9-14(16)12(2)22/h7-9,11,15H,3-6,10H2,1-2H3,(H2,20,21,23,24)/t11-,15-/m1/s1
SMILES: CCC1=NOC(=C1)C2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCN5CCOCC5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI: InChI=1S/C34H40N8O5/c1-2-24-19-26(47-40-24)30-28(43)29(44)33(46-30)42-21-37-27-31(38-34(39-32(27)42)35-13-14-41-15-17-45-18-16-41)36-20-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,21,25,28-30,33,43-44H,2,13-18,20H2,1H3,(H2,35,36,38,39)/t28-,29+,30?,33+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@H](O2)CO)OP(=O)(O3)O
InChI: InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7+,8+/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C31H20BrF6NO6/c1-45-23-9-15(40)2-3-17(23)24-16-4-5-18-25(19(16)10-20-26(24)22(41)11-21(32)27(20)42)29(44)39(28(18)43)14-7-12(30(33,34)35)6-13(8-14)31(36,37)38/h2-4,6-9,11,18-19,24-25,40H,5,10H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: CCCCC[C@@H](C=C[C@H]1CCC(=O)[C@@]1(CCC(C)CCCC(=O)OCC)C(=O)OCC)O
InChI: InChI=1S/C26H44O6/c1-5-8-9-12-22(27)16-14-21-15-17-23(28)26(21,25(30)32-7-3)19-18-20(4)11-10-13-24(29)31-6-2/h14,16,20-22,27H,5-13,15,17-19H2,1-4H3/t20?,21-,22-,26-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)C(=C(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)Cl)Cl)Cl)Cl)N5N1C(=O)N(C5=O)C6=CC=CC=C6
InChI: InChI=1S/C27H16Cl4F3N3O6/c28-19-20(29)22(40)26(31)18(15-10-13(6-7-17(15)38)43-27(32,33)34)14-8-9-35-23(41)36(12-4-2-1-3-5-12)24(42)37(35)16(14)11-25(26,30)21(19)39/h1-8,10,16,18,38H,9,11H2/t16-,18-,25-,26+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=[N+]2CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)CC5=CC=CS5)SC3)C(=O)[O-]
InChI: InChI=1S/C27H26N6O4S2/c1-31(2)19-10-8-18(9-11-19)29-30-21-7-3-4-12-32(21)15-17-16-39-26-23(25(35)33(26)24(17)27(36)37)28-22(34)14-20-6-5-13-38-20/h3-13,23,26H,14-16H2,1-2H3,(H-,28,34,36,37)/t23-,26-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC(=C5)Br)O)C(=O)N(C4=O)C(C)(C)C
InChI: InChI=1S/C27H26BrNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3/t15-,16+,21+,22-/m0/s1