EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)C4=CC(=C(N34)Br)Br)O
InChI: InChI=1S/C12H12Br2N4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20)/t6-,7-,8+,12+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN(C)CC2=CC=C(C=C2)SC
InChI: InChI=1S/C19H30N2OS/c1-14-6-5-7-18(15(14)2)20-19(22)13-21(3)12-16-8-10-17(23-4)11-9-16/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,20,22)/t14-,15+,18+/m0/s1
SMILES: C/C(=N\NC(=O)[C@@H]1C[C@H]1C2=CC=CC=C2)/C3=CC=CC=C3Cl
InChI: InChI=1S/C18H17ClN2O/c1-12(14-9-5-6-10-17(14)19)20-21-18(22)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3,(H,21,22)/b20-12+/t15-,16+/m0/s1
SMILES: CC(=O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)OC=C(C3=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3/t25-,29+,30+,31+,32+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)C4=CSC=C4)C)[C@H](C)C(=O)N(C)CC5=CC=CC=C5)O
InChI: InChI=1S/C28H34N2O2S2/c1-17(27(32)30(4)15-19-8-6-5-7-9-19)21-10-12-28(3)14-22-24(18(2)23(28)25(21)31)29-26(34-22)20-11-13-33-16-20/h5-9,11,13,16-18,21,23,25,31H,10,12,14-15H2,1-4H3/t17-,18-,21+,23+,25-,28-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)[C@H]3[C@H]4CCCN4[C@@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/t17-,18+,19+,24-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C23H27N3O4/c1-16-9-5-7-13-19(16)25-23(29)26-21(27)15-30-20-14-8-6-12-18(20)22(28)24-17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,28)(H2,25,26,27,29)/t16-,19-/m1/s1
SMILES: CC[C@@]1(COC(O1)(C)C)C[C@H]2CC(=C3[C@]4([C@@H]2N(CCC4)CC5=CC=CC=C5)C6=CC=CC=C6N3)C(=O)OC
InChI: InChI=1S/C32H40N2O4/c1-5-31(21-37-30(2,3)38-31)19-23-18-24(29(35)36-4)27-32(25-14-9-10-15-26(25)33-27)16-11-17-34(28(23)32)20-22-12-7-6-8-13-22/h6-10,12-15,23,28,33H,5,11,16-21H2,1-4H3/t23-,28-,31+,32-/m1/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC(=O)NC7=C(C=C(C=C7)OC)OC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H59N3O13/c1-6-22-62-48-43(51(47(55)59-7-2)28-30-14-18-40-42(23-30)61-29-60-40)27-38(50-58-5)35-24-31(12-8-10-20-52)34(13-9-11-21-53)44(45(35)48)36-25-33(16-19-39(36)64-48)63-46(54)49-37-17-15-32(56-3)26-41(37)57-4/h6,14-19,23-26,31,34,43-45,52-53H,1,7-13,20-22,27-29H2,2-5H3,(H,49,54)/t31-,34+,43-,44+,45+,48+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2[C@@H]3CC(=O)C[C@]2(CC3(C)C)CC=C
InChI: InChI=1S/C20H26O4S/c1-5-10-20-12-15(21)11-17(19(3,4)13-20)18(20)24-25(22,23)16-8-6-14(2)7-9-16/h5-9,17-18H,1,10-13H2,2-4H3/t17-,18-,20-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=NC=NC=C6C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
InChI: InChI=1S/C22H23N3O3/c26-15-4-3-13-7-16-22(27)8-14-9-23-11-24-18(14)20-21(22,17(13)19(15)28-20)5-6-25(16)10-12-1-2-12/h3-4,9,11-12,16,20,26-27H,1-2,5-8,10H2/t16-,20+,21+,22-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N
InChI: InChI=1S/C19H23N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h6-9,13,16H,2-5,10,12H2,1H3,(H,21,23)(H,22,24)/t13-,16+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)/C=C/C4=CC=CO4)C5=CC=CC=C5
InChI: InChI=1S/C25H21NO2/c27-24(14-12-19-8-5-15-28-19)18-11-13-23-22(16-18)20-9-4-10-21(20)25(26-23)17-6-2-1-3-7-17/h1-9,11-16,20-21,25-26H,10H2/b14-12+/t20-,21-,25-/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/t16-,19+,20-,21+,22+,23-,25+,26-/m1/s1
SMILES: C[C@@H]([C@H]1[C@H]2[C@@H](CCC13OCCO3)OC(O2)(C)C)O
InChI: InChI=1S/C13H22O5/c1-8(14)10-11-9(17-12(2,3)18-11)4-5-13(10)15-6-7-16-13/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1
SMILES: COC1=CC(=C(C=C1NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)OC)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H28N2O4/c1-29-21-14-20(26-24(28)16-6-4-3-5-7-16)22(30-2)13-19(21)25-23(27)12-18-11-15-8-9-17(18)10-15/h3-7,13-15,17-18H,8-12H2,1-2H3,(H,25,27)(H,26,28)/t15-,17+,18+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H40O17/c1-12(29)37-10-21-26(42-17(6)34)27(43-18(7)35)24(40-15(4)32)20(44-21)9-19-23(39-14(3)31)25(41-16(5)33)22(11-38-13(2)30)45-28(19)36-8/h19-28H,9-11H2,1-8H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m1/s1
SMILES: CCOC1=CC=C(C=C1)CN(C)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C20H29N3O3/c1-4-26-17-10-8-16(9-11-17)13-22(3)14-23-18(24)20(21-19(23)25)12-6-5-7-15(20)2/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,25)/t15-,20+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3Cl
InChI: InChI=1S/C18H24ClN3O4S/c1-13(23)14-2-4-15(5-3-14)22-8-6-21(7-9-22)10-18(24)20-17-12-27(25,26)11-16(17)19/h2-5,16-17H,6-12H2,1H3,(H,20,24)/t16-,17-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NC3=C(CCCC3)C(=C2C#N)C4=CC=NC5=CC=CC=C45)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H33N3O9S/c1-17(37)41-16-27-29(42-18(2)38)30(43-19(3)39)31(44-20(4)40)33(45-27)46-32-24(15-34)28(23-10-6-8-12-26(23)36-32)22-13-14-35-25-11-7-5-9-21(22)25/h5,7,9,11,13-14,27,29-31,33H,6,8,10,12,16H2,1-4H3/t27-,29-,30+,31-,33+/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=C(NC=NC65)NC(=O)OCC7C8=CC=CC=C8C9=CC=CC=C79
InChI: InChI=1S/C55H60N7O8P/c1-36(2)62(37(3)4)71(68-30-14-29-56)70-48-31-50(69-49(48)33-67-55(38-15-8-7-9-16-38,39-21-25-41(64-5)26-22-39)40-23-27-42(65-6)28-24-40)61-35-59-51-52(57-34-58-53(51)61)60-54(63)66-32-47-45-19-12-10-17-43(45)44-18-11-13-20-46(44)47/h7-13,15-28,34-37,47-50,53H,14,30-33H2,1-6H3,(H,57,58)(H,60,63)/t48-,49+,50+,53?,71?/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)OCC(=O)N3CCC4=CC=CC=C43
InChI: InChI=1S/C21H24N2O5/c24-18(22-11-9-14-5-1-4-8-17(14)22)13-28-19(25)10-12-23-20(26)15-6-2-3-7-16(15)21(23)27/h1,4-5,8,15-16H,2-3,6-7,9-13H2/t15-,16-/m0/s1
SMILES: COC(=O)[C@@H]1CCC(=O)[C@@]1(C2=C(CCC2=O)COC=O)C(=O)OC
InChI: InChI=1S/C16H18O8/c1-22-14(20)10-4-6-12(19)16(10,15(21)23-2)13-9(7-24-8-17)3-5-11(13)18/h8,10H,3-7H2,1-2H3/t10-,16-/m0/s1
SMILES: CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O.C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C19H28O2.C11H12N2O2S/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;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h3,13-16,20H,4-11H2,1-2H3;2-7,15H,1H3,(H2,12,14)/t13-,14-,15-,16-,18-,19-;/m0./s1
SMILES: CC(C)CN1C(=O)C(=O)C2=C(O[C@@]3([C@]21C(C4=CC=CC=C43)(O)O)O)C5=COC=C5
InChI: InChI=1S/C21H19NO7/c1-11(2)9-22-18(24)16(23)15-17(12-7-8-28-10-12)29-21(27)14-6-4-3-5-13(14)20(25,26)19(15,21)22/h3-8,10-11,25-27H,9H2,1-2H3/t19-,21+/m1/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)OC(O3)(C)C)OC(=C=C)C(CC4=CC=C(C=C4)OC)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C29H41NO9/c1-10-21(20(30-25(31)38-26(2,3)4)15-18-11-13-19(32-9)14-12-18)35-24-23-22(36-28(7,8)37-23)16-33-29(24)17-34-27(5,6)39-29/h11-14,20,22-24H,1,15-17H2,2-9H3,(H,30,31)/t20?,22-,23-,24+,29+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1O)[C@@H]2C[C@H]3C[C@@H]2[C@@H](C3(C)C)C
InChI: InChI=1S/C17H30O/c1-10-6-5-7-13(16(10)18)15-9-12-8-14(15)11(2)17(12,3)4/h10-16,18H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C(CC(C(F)F)(C(=O)O)N)CN
InChI: InChI=1S/C10H13N5O4.C6H12F2N2O2/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;7-4(8)6(10,5(11)12)2-1-3-9/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);4H,1-3,9-10H2,(H,11,12)/t6-,7+,8+;/m0./s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)COC=O)C)O)Br
InChI: InChI=1S/C25H33BrO7/c1-21(2)32-20-10-17-16-6-5-14-9-15(28)7-8-22(14,3)24(16,26)18(29)11-23(17,4)25(20,33-21)19(30)12-31-13-27/h9,13,16-18,20,29H,5-8,10-12H2,1-4H3/t16-,17-,18-,20+,22-,23-,24-,25+/m0/s1
SMILES: COC1=C(C=C(C=C1)/C=N\N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=O)[C@@H]5[C@H]4C5)[N+](=O)[O-]
InChI: InChI=1S/C19H17N3O5/c1-27-15-5-2-9(6-14(15)22(25)26)8-20-21-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(21)24/h2-6,8,10-13,16-17H,7H2,1H3/b20-8-/t10-,11+,12-,13+,16-,17+
SMILES: C[C@@H](C(=O)NC1=CC=CC(=C1)C2O[C@@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)CO)C4=CC=CC=C4)CSC5=NN=NN5C)OC(=O)C
InChI: InChI=1S/C31H33N5O6S/c1-19(40-20(2)38)29(39)32-25-11-7-10-24(16-25)30-41-26(18-43-31-33-34-35-36(31)3)27(22-8-5-4-6-9-22)28(42-30)23-14-12-21(17-37)13-15-23/h4-16,19,26-28,30,37H,17-18H2,1-3H3,(H,32,39)/t19-,26+,27+,28-,30?/m0/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=C(C(=C7)Br)O)OC)Cl)C8=C(C(=C(C(=C8F)F)F)F)F)Cl)OC)OC
InChI: InChI=1S/C38H28BrCl2F5N6O9/c1-48-19-12-22(60-3)21(59-2)11-18(19)47-17(32(48)54)6-7-49-35(57)50-8-5-15-20(52(50)36(49)58)13-37(40)33(55)51(30-28(45)26(43)25(42)27(44)29(30)46)34(56)38(37,41)24(15)14-9-16(39)31(53)23(10-14)61-4/h5,9-12,20,24,53H,6-8,13H2,1-4H3/t20-,24+,37-,38+/m1/s1
SMILES: C1[C@@H]([C@H](C2=CC=CC=C21)NC(=O)CC(=O)O)NC(=O)C3=CC4=C(N3)C(=C(S4)Cl)Cl
InChI: InChI=1S/C19H15Cl2N3O4S/c20-15-17-12(29-18(15)21)6-11(22-17)19(28)23-10-5-8-3-1-2-4-9(8)16(10)24-13(25)7-14(26)27/h1-4,6,10,16,22H,5,7H2,(H,23,28)(H,24,25)(H,26,27)/t10-,16-/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(CC3CCCCCO1)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI: InChI=1S/C39H48N4O9/c1-23-33(41-37(48)52-38(2,3)4)35(45)43-22-27(19-31(43)34(44)42-39(36(46)47)21-25(39)14-10-7-11-17-50-23)51-32-20-29(24-12-8-6-9-13-24)40-30-18-26(49-5)15-16-28(30)32/h6,8-9,12-13,15-16,18,20,23,25,27,31,33H,7,10-11,14,17,19,21-22H2,1-5H3,(H,41,48)(H,42,44)(H,46,47)/t23-,25?,27+,31-,33-,39+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@]([C@@H]([C@@H](O1)O[C@H]2C[C@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)O[C@H]7C([C@H](C([C@@]6(O7)C)O)N(C)C)O)O)(C)O)OC)(C)OC)OC
InChI: InChI=1S/C37H47NO14/c1-14-31(46-7)37(4,48-9)32(47-8)34(49-14)50-19-13-35(2,45)12-15-10-16-21(26(41)20(15)19)27(42)22-18(39)11-17-29(23(22)25(16)40)51-33-28(43)24(38(5)6)30(44)36(17,3)52-33/h10-11,14,19,24,28,30-34,39,41,43-45H,12-13H2,1-9H3/t14-,19+,24-,28?,30?,31-,32-,33-,34+,35-,36-,37-/m1/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)N3CC[C@]4(CCCC[C@H]4C3)O
InChI: InChI=1S/C23H29NO5/c1-14-12-20(25)29-21-15(2)19(8-7-18(14)21)28-16(3)22(26)24-11-10-23(27)9-5-4-6-17(23)13-24/h7-8,12,16-17,27H,4-6,9-11,13H2,1-3H3/t16-,17+,23+/m1/s1
SMILES: C[C@]12[C@@H]3C[C@H]([C@H]1C(=O)C(=[13C](C2=O)OC)OC)C=C3
InChI: InChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14+/m1/s1/i12+1
SMILES: CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H20N2O5/c1-12-19(15-8-4-5-9-16(15)22-12)17(24)11-28-18(25)10-23-20(26)13-6-2-3-7-14(13)21(23)27/h2-5,8-9,13-14,22H,6-7,10-11H2,1H3/t13-,14-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@H](O1)O[C@@H]2C[C@]3(CC[C@@H]4[C@@H]([C@]3(C[C@@H]2OC(=O)C)C=O)CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C36H48O13/c1-19-14-27(46-20(2)38)31(48-22(4)40)32(45-19)49-29-16-35(42)12-9-26-25(34(35,18-37)15-28(29)47-21(3)39)8-11-33(5)24(10-13-36(26,33)43)23-6-7-30(41)44-17-23/h6-7,17-19,24-29,31-32,42-43H,8-16H2,1-5H3/t19-,24-,25+,26-,27+,28+,29-,31+,32+,33-,34+,35+,36+/m1/s1
SMILES: C[C@@H](CCC1=C([C@H](C[C@@H]2[C@@]1(CCCC2(C)C)C)OC(=O)C)COC(=O)C)CCOC(=O)C
InChI: InChI=1S/C26H42O6/c1-17(11-14-30-18(2)27)9-10-22-21(16-31-19(3)28)23(32-20(4)29)15-24-25(5,6)12-8-13-26(22,24)7/h17,23-24H,8-16H2,1-7H3/t17-,23-,24-,26+/m0/s1
SMILES: [2H][C@@]1([C@](C1(Cl)Cl)([2H])C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C15H12Cl2/c16-15(17)13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1/i13D,14D
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=C[C@H](CC[C@]34C)O)C
InChI: InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16+,17-,18+,19-,20-,21-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2[C@@H]([C@@H](C2=O)OC3=CC=C(C=C3)OC)C4=CC(=C(C=C4)OC)OC)Cl
InChI: InChI=1S/C25H24ClNO5/c1-15-5-7-17(14-20(15)26)27-23(16-6-12-21(30-3)22(13-16)31-4)24(25(27)28)32-19-10-8-18(29-2)9-11-19/h5-14,23-24H,1-4H3/t23-,24+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H28N4O3/c1-15-4-2-3-5-18(15)20-19(24)14-21-10-12-22(13-11-21)16-6-8-17(9-7-16)23(25)26/h6-9,15,18H,2-5,10-14H2,1H3,(H,20,24)/p+1/t15-,18-/m0/s1
SMILES: CCCCC[C@H](C#CC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@@H](O2)CO)[C@H](C)O)C(=O)NCCC(C)C)O
InChI: InChI=1S/C27H42N2O5/c1-5-6-7-11-23(32)13-12-21-9-8-10-22(16-21)17-29-26(27(33)28-15-14-19(2)3)25(20(4)31)24(18-30)34-29/h8-10,16,19-20,23-26,30-32H,5-7,11,14-15,17-18H2,1-4H3,(H,28,33)/t20-,23+,24-,25+,26-/m0/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=C(C(=CC=C8)OC)O)C(=O)N(C7=O)C9CCCCC9)C
InChI: InChI=1S/C41H41ClN4O6S/c1-20-26-17-21(42)13-16-31(26)53-36(20)29-19-32(44(3)43-29)46-38(49)28-18-27-23(34(41(28,2)40(46)51)25-11-8-12-30(52-4)35(25)47)14-15-24-33(27)39(50)45(37(24)48)22-9-6-5-7-10-22/h8,11-14,16-17,19,22,24,27-28,33-34,47H,5-7,9-10,15,18H2,1-4H3/t24-,27+,28-,33-,34+,41+/m0/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)F)OCC2=CC=CC=C2)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OCC5=CC=CC=C5
InChI: InChI=1S/C36H41FO4Si/c1-27-32(38-25-28-17-9-5-10-18-28)33(34(35(37)40-27)39-26-29-19-11-6-12-20-29)41-42(36(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,32-35H,25-26H2,1-4H3/t27-,32+,33-,34-,35-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H](CC3=CC=CC=C3)C(=O)O)O
InChI: InChI=1S/C24H35NO13/c1-11(28)25-16-20(17(29)14(9-26)36-23(16)34-2)38-24-19(31)21(18(30)15(10-27)37-24)35-13(22(32)33)8-12-6-4-3-5-7-12/h3-7,13-21,23-24,26-27,29-31H,8-10H2,1-2H3,(H,25,28)(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20-,21+,23-,24+/m1/s1
SMILES: CCCCN1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CN=[N+]=[N-])OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CC(=O)OCC
InChI: InChI=1S/C35H44N4O5/c1-3-5-21-39-30(22-32(40)41-4-2)33(42-24-27-15-9-6-10-16-27)35(44-26-29-19-13-8-14-20-29)34(31(39)23-37-38-36)43-25-28-17-11-7-12-18-28/h6-20,30-31,33-35H,3-5,21-26H2,1-2H3/t30-,31-,33+,34-,35-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@]1(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C30H24Cl2O2/c31-24-15-11-22(12-16-24)29(33)28-27(21-9-5-2-6-10-21)26(20-7-3-1-4-8-20)19-30(28,34)23-13-17-25(32)18-14-23/h1-18,26-28,34H,19H2/t26-,27-,28-,30+/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]([C@H](C2=O)OCC3=CC=CC=C3)[C@@H]([C@H]([C@H]4[C@H](C(=O)N4C5=CC=C(C=C5)OC)OCC6=CC=CC=C6)O)O
InChI: InChI=1S/C36H36N2O8/c1-43-27-17-13-25(14-18-27)37-29(33(35(37)41)45-21-23-9-5-3-6-10-23)31(39)32(40)30-34(46-22-24-11-7-4-8-12-24)36(42)38(30)26-15-19-28(44-2)20-16-26/h3-20,29-34,39-40H,21-22H2,1-2H3/t29-,30-,31-,32-,33+,34+/m0/s1
SMILES: C[C@]1([C@H](O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4C=C(C(=O)O4)CO
InChI: InChI=1S/C19H18O7/c1-19(8-14-6-12(9-20)18(22)24-14)16(26-19)10-23-13-4-2-11-3-5-17(21)25-15(11)7-13/h2-7,14,16,20H,8-10H2,1H3/t14?,16-,19-/m1/s1
SMILES: C1CS[C@]2(O1)[C@@]3([C@H]([C@@]3(C(=N2)N)C#N)C4=CC=C(C=C4)OCC5=CC=CC=C5)C#N
InChI: InChI=1S/C22H18N4O2S/c23-13-20-18(21(20,14-24)22(26-19(20)25)28-10-11-29-22)16-6-8-17(9-7-16)27-12-15-4-2-1-3-5-15/h1-9,18H,10-12H2,(H2,25,26)/t18-,20+,21+,22+/m0/s1
SMILES: C=CCNC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N
InChI: InChI=1S/C13H17N6O6P/c1-2-3-15-13-18-7-10(14)16-5-17-11(7)19(13)12-8(20)9-6(24-12)4-23-26(21,22)25-9/h2,5-6,8-9,12,20H,1,3-4H2,(H,15,18)(H,21,22)(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
SMILES: C1=CC=C(C(=C1)NC(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)[O-])O3)F
InChI: InChI=1S/C14H12FNO4/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1
SMILES: CC(C)N(C)[C@H]1CC[C@H]([C@H](C1)NC(=O)CC(=O)NC2=CC(=CC(=C2)C(F)(F)F)OC)CS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C28H36F3N3O5S/c1-18(2)34(3)22-11-10-19(17-40(37,38)24-8-6-5-7-9-24)25(15-22)33-27(36)16-26(35)32-21-12-20(28(29,30)31)13-23(14-21)39-4/h5-9,12-14,18-19,22,25H,10-11,15-17H2,1-4H3,(H,32,35)(H,33,36)/t19-,22-,25-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CCN4C3=C[N+](=C4)CC(=O)N(C)C)C(=O)O)O
InChI: InChI=1S/C18H22N4O5S2/c1-9(23)13-15(25)22-14(17(26)27)18(29-16(13)22)28-11-4-5-21-8-20(6-10(11)21)7-12(24)19(2)3/h6,8-9,11,13,16,23H,4-5,7H2,1-3H3/p+1/t9-,11+,13+,16-/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(=CC5=O)C
InChI: InChI=1S/C33H31NO7/c1-5-17-6-8-18(9-7-17)34-32(38)21-11-10-20-22(27(21)33(34)39)15-23-24(35)12-16(2)31(37)29(23)28(20)30-25(36)13-19(40-3)14-26(30)41-4/h6-10,12-14,21-22,27-28,36H,5,11,15H2,1-4H3/t21-,22+,27-,28-/m0/s1
SMILES: CCOC(=O)C1=C(C=CC(=C1)N2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46)Cl
InChI: InChI=1S/C27H20ClNO4/c1-2-33-27(32)19-13-14(11-12-20(19)28)29-25(30)23-21-15-7-3-4-8-16(15)22(24(23)26(29)31)18-10-6-5-9-17(18)21/h3-13,21-24H,2H2,1H3/t21?,22?,23-,24-/m1/s1
SMILES: COC(=O)CSC1=CC2=NC(=C1)CN[C@@H]3CCCC[C@H]3NCCN[C@@H]4CCCC[C@H]4NC2.Cl[Mn]Cl
InChI: InChI=1S/C24H39N5O2S.2ClH.Mn/c1-31-24(30)16-32-19-12-17-14-27-22-8-4-2-6-20(22)25-10-11-26-21-7-3-5-9-23(21)28-15-18(13-19)29-17;;;/h12-13,20-23,25-28H,2-11,14-16H2,1H3;2*1H;/q;;;+2/p-2/t20-,21-,22-,23-;;;/m1.../s1
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)OCCCSCCN)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O
InChI: InChI=1S/C27H47N3O17S/c1-10(32)29-14-18(36)16(34)12(8-31)44-25(14)43-9-13-17(35)22(46-27-21(39)19(37)20(38)23(47-27)24(40)41)15(30-11(2)33)26(45-13)42-5-3-6-48-7-4-28/h12-23,25-27,31,34-39H,3-9,28H2,1-2H3,(H,29,32)(H,30,33)(H,40,41)/t12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23+,25-,26-,27-/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O6/c1-12-7-8-16(27-2)15(9-12)21-17(23)11-28-18(24)10-22-19(25)13-5-3-4-6-14(13)20(22)26/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,21,23)/t13-,14+
SMILES: C[C@]12C[C@@H](C3=C4CCC5(C[C@@]4(CC[C@H]3[C@@H]1CC[C@@H]2O)O)OCC(CO5)(C)C)NC6=CC=CC=C6Cl
InChI: InChI=1S/C29H40ClNO4/c1-26(2)16-34-29(35-17-26)13-11-20-25-18(10-12-28(20,33)15-29)19-8-9-24(32)27(19,3)14-23(25)31-22-7-5-4-6-21(22)30/h4-7,18-19,23-24,31-33H,8-17H2,1-3H3/t18-,19-,23-,24-,27-,28+/m0/s1
SMILES: C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C20H24N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H,25,26)/p-1/t16-,17-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CC2=CC(=C(C=C2)C)C
InChI: InChI=1S/C20H29NO3/c1-13-9-10-17(11-15(13)3)12-19(22)24-16(4)20(23)21-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,21,23)/t14-,16+,18-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC[C@@]2(CC[C@H]3[C@@H]2CCC3=O)O
InChI: InChI=1S/C17H23NO2/c1-12(13-5-3-2-4-6-13)18-11-17(20)10-9-14-15(17)7-8-16(14)19/h2-6,12,14-15,18,20H,7-11H2,1H3/t12-,14+,15+,17-/m1/s1
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
InChI: InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18-,19-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)CCCCCC(=O)O)Cl
InChI: InChI=1S/C27H27Cl3N2O7/c1-31-24(38)26(29)12-17-14(21(27(26,30)25(31)39)15-7-6-13(33)11-18(15)28)8-9-16-20(17)23(37)32(22(16)36)10-4-2-3-5-19(34)35/h6-8,11,16-17,20-21,33H,2-5,9-10,12H2,1H3,(H,34,35)/t16-,17+,20-,21+,26+,27-/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC(=O)[O-])(C)O)(C)C
InChI: InChI=1S/C16H28O3/c1-14(2)7-5-8-15(3)11(14)6-9-16(4,19)12(15)10-13(17)18/h11-12,19H,5-10H2,1-4H3,(H,17,18)/p-1/t11-,12+,15-,16+/m0/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@H]2C3=C([C@@H]1O2)CC(=C(C3)C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C18H20O9/c1-23-15(19)9-5-7-8(6-10(9)16(20)24-2)14-12(18(22)26-4)11(13(7)27-14)17(21)25-3/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14+/m0/s1
SMILES: CN1C(=NN=C1S[C@@H]2CS(=O)(=O)C[C@H]2O)COC3=CC=C(C=C3)Cl
InChI: InChI=1S/C14H16ClN3O4S2/c1-18-13(6-22-10-4-2-9(15)3-5-10)16-17-14(18)23-12-8-24(20,21)7-11(12)19/h2-5,11-12,19H,6-8H2,1H3/t11-,12-/m1/s1
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)O)O)O)C
InChI: InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(C[C@@H]([C@@]5(C4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI: InChI=1S/C36H58O9/c1-31(2)14-15-36(18-37)20(16-31)19-8-9-22-33(5)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)32(3,4)21(33)10-13-34(22,6)35(19,7)17-23(36)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24-,25-,26-,27+,28-,30+,33-,34+,35?,36+/m0/s1
SMILES: C1CN(CC[NH+]1CC2=CC=C(C=C2)F)C(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C19H23FN2O3/c20-15-7-5-14(6-8-15)13-21-9-11-22(12-10-21)18(23)16-3-1-2-4-17(16)19(24)25/h1-2,5-8,16-17H,3-4,9-13H2,(H,24,25)/t16-,17+/m1/s1
SMILES: CCCCCC(=O)N[C@H]1[C@H](OC[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)NC(=O)NC4=CC=CC(=C4)C(F)(F)F)CO
InChI: InChI=1S/C34H43F6N5O10/c1-2-3-4-11-24(48)44-25-22(14-46)53-16-21(43-31(51)41-19-9-5-7-17(12-19)33(35,36)37)29(25)55-30-26(28(50)27(49)23(15-47)54-30)45-32(52)42-20-10-6-8-18(13-20)34(38,39)40/h5-10,12-13,21-23,25-30,46-47,49-50H,2-4,11,14-16H2,1H3,(H,44,48)(H2,41,43,51)(H2,42,45,52)/t21-,22+,23+,25-,26+,27+,28+,29+,30-/m0/s1
SMILES: C[C@H]1[C@@H]2C[C@H](N1)CN2C3=C(C=C4C(=O)C(=CN(C4=N3)C(C)(C)C)C(=O)O)F
InChI: InChI=1S/C19H23FN4O3/c1-9-14-5-10(21-9)7-23(14)17-13(20)6-11-15(25)12(18(26)27)8-24(16(11)22-17)19(2,3)4/h6,8-10,14,21H,5,7H2,1-4H3,(H,26,27)/t9-,10-,14-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3C(=NN[C@@]3(C2=O)C)C(=O)OC)C
InChI: InChI=1S/C16H17N3O4/c1-8-5-6-10(7-9(8)2)19-13(20)11-12(14(21)23-4)17-18-16(11,3)15(19)22/h5-7,11,18H,1-4H3/t11-,16-/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NNC(=S)N2[C@H](C)[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)/t14-,15+,16-,19+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)OCC=C)CCCCO)CCCCO)C(=O)C6=CC=C(C=C6)C#N
InChI: InChI=1S/C43H55N3O8/c1-3-20-46(42(50)30-16-14-29(28-44)15-17-30)38-27-36(45-54-39-13-7-10-24-51-39)34-25-31(11-5-8-21-47)33(12-6-9-22-48)40-35-26-32(49)18-19-37(35)53-43(38,41(34)40)52-23-4-2/h4,14-19,25-26,31,33,38-41,47-49H,2-3,5-13,20-24,27H2,1H3/t31-,33+,38-,39?,40+,41+,43+/m0/s1
SMILES: COC1=CC=CC(=C1)NC(=O)[C@H]2[C@H](C2(Cl)Cl)C3=CC=CC=C3
InChI: InChI=1S/C17H15Cl2NO2/c1-22-13-9-5-8-12(10-13)20-16(21)15-14(17(15,18)19)11-6-3-2-4-7-11/h2-10,14-15H,1H3,(H,20,21)/t14-,15-/m1/s1
SMILES: CCOC(=O)/C=C/1\CC[C@@H]2[C@@H](C1)CC[C@]3([C@H]2CC[C@@H]3OC(C)(C)C)C
InChI: InChI=1S/C22H36O3/c1-6-24-20(23)14-15-7-8-17-16(13-15)11-12-22(5)18(17)9-10-19(22)25-21(2,3)4/h14,16-19H,6-13H2,1-5H3/b15-14+/t16-,17-,18+,19+,22+/m1/s1
SMILES: CCCCCC[C@@H](C)CCCCCCCCCC[C@H]1[C@@H](O1)[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=C(C=C2)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C42H81NO5SSi2/c1-14-15-16-23-26-34(2)27-24-21-19-17-18-20-22-25-28-38-40(47-38)39(48-51(12,13)42(7,8)9)37(33-46-50(10,11)41(4,5)6)43-49(44,45)36-31-29-35(3)30-32-36/h29-32,34,37-40,43H,14-28,33H2,1-13H3/t34-,37+,38+,39+,40-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)N
InChI: InChI=1S/C25H44N2O4S/c1-18(26)23(28)31-22-16-19-14-15-25(22,24(19,2)3)17-32(29,30)27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h18-22H,4-17,26H2,1-3H3/t18-,19-,22-,25-/m0/s1