EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=CC=C(C=C1)NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@H]3N2
InChI: InChI=1S/C18H25N3O3/c1-2-24-13-9-7-12(8-10-13)19-17(22)11-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-10,14-16,20H,2-6,11H2,1H3,(H,19,22)(H,21,23)/t14-,15+,16+/m1/s1
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC4=C3O[C@@H]([C@H](O4)C5=CC(=C(C=C5)O)OC)CO
InChI: InChI=1S/C26H22O8/c1-30-16-6-3-14(4-7-16)18-13-32-25-17(23(18)29)8-10-20-26(25)34-22(12-27)24(33-20)15-5-9-19(28)21(11-15)31-2/h3-11,13,22,24,27-28H,12H2,1-2H3/t22-,24-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC6=CC=CC=C6C=C5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C51H70N2O7/c1-5-7-8-9-10-11-12-13-14-25-48(56)53(3)47-36-45(52-57-4)43-34-39(23-17-19-30-54)42(24-18-20-31-55)49-44-35-41(59-40-27-26-37-21-15-16-22-38(37)33-40)28-29-46(44)60-51(47,50(43)49)58-32-6-2/h6,15-16,21-22,26-29,33-35,39,42,47,49-50,54-55H,2,5,7-14,17-20,23-25,30-32,36H2,1,3-4H3/t39-,42+,47-,49+,50+,51+/m0/s1
SMILES: C[C@@H]1C=C(C[C@@H]2[C@@H]1C(=O)N(C2=O)CC3=CC=C(C=C3)C#N)C
InChI: InChI=1S/C18H18N2O2/c1-11-7-12(2)16-15(8-11)17(21)20(18(16)22)10-14-5-3-13(9-19)4-6-14/h3-7,12,15-16H,8,10H2,1-2H3/t12-,15-,16-/m1/s1
SMILES: C[C@@]1([C@]2([C@@]1(C([NH+]=C2N)(OC)OC)C#N)C#N)CC3=CC=CC=C3
InChI: InChI=1S/C17H18N4O2/c1-14(9-12-7-5-4-6-8-12)15(10-18)13(20)21-17(22-2,23-3)16(14,15)11-19/h4-8H,9H2,1-3H3,(H2,20,21)/p+1/t14-,15-,16+/m0/s1
SMILES: CC[C@@H]1C2(C([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)C(C(=O)O1)(C)S(=O)(=O)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCN)C
InChI: InChI=1S/C34H59N3O12S/c1-13-23-33(7)26(37(15-14-35)31(42)49-33)20(4)24(38)18(2)17-32(6,45-11)28(48-29-25(39)22(36(9)10)16-19(3)46-29)21(5)27(40)34(8,30(41)47-23)50(12,43)44/h18-23,25-26,28-29,39H,13-17,35H2,1-12H3/t18-,19-,20+,21+,22+,23-,25-,26?,28-,29?,32+,33?,34?/m1/s1
SMILES: CC1=N[C@H]2[C@@H](OC(=C[C@]2(O1)COC)C(=O)OC)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H27NO11/c1-10-21-18-17(31-14(19(25)27-6)7-20(18,32-10)9-26-5)16(30-13(4)24)15(29-12(3)23)8-28-11(2)22/h7,15-18H,8-9H2,1-6H3/t15-,16-,17+,18+,20+/m1/s1
SMILES: C[C@H]1[C@H](N[C@@H](CC1=O)C2=C(C=CC(=C2)OC)OC)C3=C(C=CC(=C3)OC)OC
InChI: InChI=1S/C22H27NO5/c1-13-19(24)12-18(16-10-14(25-2)6-8-20(16)27-4)23-22(13)17-11-15(26-3)7-9-21(17)28-5/h6-11,13,18,22-23H,12H2,1-5H3/t13-,18+,22+/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=CC(=NC5=O)NC(=O)NC6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C50H55N6O8P/c1-34(2)56(35(3)4)65(62-31-13-29-51)64-44-32-47(55-30-28-46(54-49(55)58)53-48(57)52-43-19-12-15-36-14-10-11-18-42(36)43)63-45(44)33-61-50(37-16-8-7-9-17-37,38-20-24-40(59-5)25-21-38)39-22-26-41(60-6)27-23-39/h7-12,14-28,30,34-35,44-45,47H,13,31-33H2,1-6H3,(H2,52,53,54,57,58)/t44-,45+,47+,65?/m0/s1
SMILES: CC1=CC[C@@]23C4CC[C@@]5(C[C@]4(C[C@]56CO6)[C@H](C2[C@]1(C(=O)O3)C)C(=O)OC)OC(=O)C
InChI: InChI=1S/C23H28O7/c1-12-5-8-23-14-6-7-21(29-13(2)24)9-20(14,10-22(21)11-28-22)15(17(25)27-4)16(23)19(12,3)18(26)30-23/h5,14-16H,6-11H2,1-4H3/t14?,15-,16?,19+,20-,21+,22+,23-/m1/s1
SMILES: CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)Cl)OS(=O)(=O)O3)C
InChI: InChI=1S/C9H13ClO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
SMILES: CC1(OC[C@H](O1)[C@@H]2[C@H](OC(O2)(C)C)[C@@H](C=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C19H26O6/c1-18(2)22-12-15(23-18)17-16(24-19(3,4)25-17)14(10-20)21-11-13-8-6-5-7-9-13/h5-10,14-17H,11-12H2,1-4H3/t14-,15+,16-,17-/m1/s1
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC)C)C)O[C@@H]1[C@@H](C[C@@H](C)CO)O
InChI: InChI=1S/C28H48O4/c1-16(15-29)12-23(30)26-17(2)25-24(32-26)14-22-20-7-6-18-13-19(31-5)8-10-27(18,3)21(20)9-11-28(22,25)4/h16-26,29-30H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1
SMILES: CC1=CC2=C(C=C1)N(C=C2)C[C@@H]3C/C=C/[C@@H]([C@@H](C(=O)NC4(CCCCC4)C(=O)N[C@H](CNC3)CC(=O)N)CC(=O)O)C5=CC=C(C=C5)NC(=O)C(=O)O
InChI: InChI=1S/C39H48N6O8/c1-24-8-13-32-27(18-24)14-17-45(32)23-25-6-5-7-30(26-9-11-28(12-10-26)42-36(50)37(51)52)31(20-34(47)48)35(49)44-39(15-3-2-4-16-39)38(53)43-29(19-33(40)46)22-41-21-25/h5,7-14,17-18,25,29-31,41H,2-4,6,15-16,19-23H2,1H3,(H2,40,46)(H,42,50)(H,43,53)(H,44,49)(H,47,48)(H,51,52)/b7-5+/t25-,29+,30-,31+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)COC(=O)NC5=C[N+](=NO5)N6CCOCC6)C
InChI: InChI=1S/C20H25N9O7/c1-20(2)34-14-11(8-32-19(30)25-12-7-29(26-36-12)27-3-5-31-6-4-27)33-18(15(14)35-20)28-10-24-13-16(21)22-9-23-17(13)28/h7,9-11,14-15,18H,3-6,8H2,1-2H3,(H2-,21,22,23,25,26,30)/p+1/t11-,14-,15-,18-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CSC7=CC=CC=C7
InChI: InChI=1S/C48H48N2O6S2/c1-33-19-25-43(26-20-33)58(53,54)50-44(28-35-11-5-3-6-12-35)47(52)49-30-37-13-9-14-39(27-37)40-15-10-16-41(29-40)48-55-45(32-57-42-17-7-4-8-18-42)34(2)46(56-48)38-23-21-36(31-51)22-24-38/h3-27,29,34,44-46,48,50-51H,28,30-32H2,1-2H3,(H,49,52)/t34-,44-,45+,46+,48+/m1/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@H]2O[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)CO)C)CN4CC5(CC4CC(C5)(C)C)C
InChI: InChI=1S/C34H47N3O6/c1-6-41-29(39)17-35-32(40)36-26-13-11-25(12-14-26)31-42-28(18-37-21-34(5)16-27(37)15-33(3,4)20-34)22(2)30(43-31)24-9-7-23(19-38)8-10-24/h7-14,22,27-28,30-31,38H,6,15-21H2,1-5H3,(H2,35,36,40)/t22-,27?,28+,30+,31+,34?/m1/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=C(C=C(C=C7OC)OC)O)C(=O)N(C5=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9
InChI: InChI=1S/C48H40N4O8/c1-26-13-17-29(18-14-26)50-52-45(55)35-25-34-32(42(41-37(53)23-31(58-2)24-39(41)59-3)48(35,47(52)57)28-9-5-4-6-10-28)21-22-33-40(34)46(56)51(44(33)54)30-19-15-27(16-20-30)43-49-36-11-7-8-12-38(36)60-43/h4-21,23-24,33-35,40,42,50,53H,22,25H2,1-3H3/t33-,34+,35-,40-,42+,48+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)O)O)O)OC[C@@H]5[C@H]([C@@H]([C@H](C(O5)O)O)O)O
InChI: InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)31)27-17(43-9-19-22(33)24(35)26(37)29(39)46-19)7-12-13(5-11(30)6-14(12)44-27)42-8-18-21(32)23(34)25(36)28(38)45-18/h3-7,18-19,21-26,28-29,32-39H,8-9H2,1-2H3,(H-,30,31)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28?,29?/m1/s1
SMILES: CCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC)CO)O
InChI: InChI=1S/C15H23N5O4/c1-3-4-5-23-12-11(22)9(6-21)24-15(12)20-8-19-10-13(16-2)17-7-18-14(10)20/h7-9,11-12,15,21-22H,3-6H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]2[C@@H]([C@H]([C@H](O1)OC(=N)C(Cl)(Cl)Cl)OCC3=CC=CC=C3)OC(O2)(C)C
InChI: InChI=1S/C20H24Cl3NO7/c1-11(25)26-10-13-14-15(31-19(2,3)30-14)16(27-9-12-7-5-4-6-8-12)17(28-13)29-18(24)20(21,22)23/h4-8,13-17,24H,9-10H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1
SMILES: CCN(CC)C(=O)/C=C/C[C@]12C(=O)[C@H]3CC([C@]14C(C3N5CCN(CC5)C6=CC=CC=N6)C(=O)C7=C(O4)C(=C8C(=C7O)C=C[C@@](O8)(C)CCC=C(C)C)CC=C(C)C)C(O2)(C)C
InChI: InChI=1S/C50H64N4O7/c1-10-52(11-2)38(55)18-15-23-49-46(58)35-30-36(47(7,8)61-49)50(49)40(41(35)54-28-26-53(27-29-54)37-17-12-13-25-51-37)43(57)39-42(56)33-21-24-48(9,22-14-16-31(3)4)59-44(33)34(45(39)60-50)20-19-32(5)6/h12-13,15-19,21,24-25,35-36,40-41,56H,10-11,14,20,22-23,26-30H2,1-9H3/b18-15+/t35-,36?,40?,41?,48+,49-,50-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3=CN=CS3)O
InChI: InChI=1S/C12H12N2O4S/c1-5(15)9-7-2-6(8-3-13-4-19-8)10(12(17)18)14(7)11(9)16/h3-5,7,9,15H,2H2,1H3,(H,17,18)/t5-,7-,9-/m1/s1
SMILES: C[N@@+]12CCCC[C@@H]1[C@@H](CCC2)CCOC(=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C21H32NO4/c1-22-12-5-4-8-18(22)16(7-6-13-22)11-14-26-21(23)17-9-10-19(24-2)20(15-17)25-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/q+1/t16-,18+,22-/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=CC=C6Br
InChI: InChI=1S/C27H18BrNO6/c1-34-15-12-10-14(11-13-15)29-25(32)20-21(26(29)33)27(35-22(20)18-8-4-5-9-19(18)28)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)/C=C/2\CCC[C@@H]3C2=NN([C@H]3C4=CC=C(C=C4)N(C)C)C5=NC(=CS5)C6=CC=CC=C6
InChI: InChI=1S/C33H35N5S/c1-36(2)27-17-13-23(14-18-27)21-26-11-8-12-29-31(26)35-38(32(29)25-15-19-28(20-16-25)37(3)4)33-34-30(22-39-33)24-9-6-5-7-10-24/h5-7,9-10,13-22,29,32H,8,11-12H2,1-4H3/b26-21+/t29-,32+/m1/s1
SMILES: C[C@@H](C(=O)N[C@H]1[C@H](OC2=C(C=C(C=C2)OCCCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N(C1=O)C)C5=CC=CC=C5)NC(=O)CC6=CC(=CC=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C49H56N6O8S/c1-31(51-42(57)28-32-15-14-20-35(27-32)45(58)33-16-6-3-7-17-33)47(59)53-44-46(34-18-8-4-9-19-34)63-39-24-23-36(29-38(39)55(2)48(44)60)62-26-13-5-12-25-50-41(56)22-11-10-21-40-43-37(30-64-40)52-49(61)54-43/h3-4,6-9,14-20,23-24,27,29,31,37,40,43-44,46H,5,10-13,21-22,25-26,28,30H2,1-2H3,(H,50,56)(H,51,57)(H,53,59)(H2,52,54,61)/t31-,37-,40-,43-,44-,46+/m0/s1
SMILES: CC1=NN2[C@@H]([C@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC=C(C=C4)OC
InChI: InChI=1S/C19H22N4O2/c1-11-20-18-21-14-9-19(2,3)10-15(24)16(14)17(23(18)22-11)12-5-7-13(25-4)8-6-12/h5-9,16-17H,10H2,1-4H3,(H,20,21,22)/t16-,17-/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@H]2C[NH+](CC3)C)C(=O)C(C)(C)C
InChI: InChI=1S/C18H26N2O/c1-12-6-7-15-13(10-12)14-11-19(5)9-8-16(14)20(15)17(21)18(2,3)4/h6-7,10,14,16H,8-9,11H2,1-5H3/p+1/t14-,16-/m0/s1
SMILES: CCCCCC[C@H]1[C@@H]2[C@@H]([C@](CO1)([C@@H](C=C2C)C)COC(=O)C)C
InChI: InChI=1S/C20H34O3/c1-6-7-8-9-10-18-19-14(2)11-15(3)20(13-23-18,16(19)4)12-22-17(5)21/h11,15-16,18-19H,6-10,12-13H2,1-5H3/t15-,16+,18+,19+,20-/m1/s1
SMILES: CCC[C@@H]1[C@H]([NH2+][C@@H]([C@@H]([C@@]1(C#CC2=CC=CC=C2)O)C)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/p+1/t22-,26+,27-,28+,29+/m0/s1
SMILES: CC1=C(C=NC=C1)C(=O)N2CCC(CC2)N3CC[C@@H]([C@@H](C3)C(=O)N)CC4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C25H30Cl2N4O2/c1-16-4-8-29-14-20(16)25(33)30-10-6-19(7-11-30)31-9-5-18(21(15-31)24(28)32)12-17-2-3-22(26)23(27)13-17/h2-4,8,13-14,18-19,21H,5-7,9-12,15H2,1H3,(H2,28,32)/t18-,21-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)NC2=C(C(=CC=C2)Cl)Cl)C(=O)O
InChI: InChI=1S/C14H15Cl2NO3/c15-10-6-3-7-11(12(10)16)17-13(18)8-4-1-2-5-9(8)14(19)20/h3,6-9H,1-2,4-5H2,(H,17,18)(H,19,20)/t8-,9-/m0/s1
SMILES: C[C@@H]1[C@@H]2CCC(=C3[C@@H]2[C@H]4[C@@H](C[C@H]3[C@H](CC1=O)C(=C)C)COC(O4)(C)C)C
InChI: InChI=1S/C23H34O3/c1-12(2)17-10-19(24)14(4)16-8-7-13(3)20-18(17)9-15-11-25-23(5,6)26-22(15)21(16)20/h14-18,21-22H,1,7-11H2,2-6H3/t14-,15+,16+,17-,18+,21-,22-/m1/s1
SMILES: CCOC1=CC=CC(=C1O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)N(C3=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C34H28N4O10/c1-2-48-26-11-5-10-22(30(26)39)27-21-12-13-23-28(33(42)35(31(23)40)17-6-3-8-19(14-17)37(44)45)24(21)16-25-29(27)34(43)36(32(25)41)18-7-4-9-20(15-18)38(46)47/h3-12,14-15,23-25,27-29,39H,2,13,16H2,1H3/t23-,24+,25+,27+,28-,29+/m0/s1
SMILES: C1=CC(=CN=C1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C17H13F4N3O3/c18-11-5-3-9(4-6-11)14(25)12-13(10-2-1-7-22-8-10)23-15(26)24-16(12,27)17(19,20)21/h1-8,12-13,27H,(H2,23,24,26)/t12-,13+,16-/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)OCC=C)CCCCO)CCCCO)OCC=C)N(CC5=CC=CC6=CC=CC=C65)C(=O)OCCC=C
InChI: InChI=1S/C47H58N2O8/c1-5-8-28-55-46(52)49(32-35-19-15-18-33-16-9-10-20-37(33)35)43-31-41(48-53-4)39-29-34(17-11-13-24-50)38(21-12-14-25-51)44-40-30-36(54-26-6-2)22-23-42(40)57-47(43,45(39)44)56-27-7-3/h5-7,9-10,15-16,18-20,22-23,29-30,34,38,43-45,50-51H,1-3,8,11-14,17,21,24-28,31-32H2,4H3/t34-,38+,43-,44+,45+,47+/m0/s1
SMILES: C[C@H]1[C@H]2[C@H](N(C(=O)N[C@H]2N(C(=O)N1)C)C)C3=CC(=CC=C3)O
InChI: InChI=1S/C15H20N4O3/c1-8-11-12(9-5-4-6-10(20)7-9)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8-,11-,12+,13-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)OCC4=CC=CC=C4)OCC5=CC=CC=C5)N)N)NC(=O)[C@H](CCN)O)O)O)O)N
InChI: InChI=1S/C36H56N6O11/c1-18-25(40)28(45)29(46)36(50-18)53-33-27(44)22(42-34(47)23(43)12-13-37)14-21(39)30(33)52-35-26(41)32(49-17-20-10-6-3-7-11-20)31(24(15-38)51-35)48-16-19-8-4-2-5-9-19/h2-11,18,21-33,35-36,43-46H,12-17,37-41H2,1H3,(H,42,47)/t18-,21+,22-,23+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,35-,36+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]([C@]12C(=CS(=O)(=O)O2)N)CO)OC
InChI: InChI=1S/C14H27NO7SSi/c1-13(2,3)24(5,6)21-11-12(19-4)20-10(7-16)14(11)9(15)8-23(17,18)22-14/h8,10-12,16H,7,15H2,1-6H3/t10-,11+,12-,14-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4[C@@]3(C[C@H]5[C@@H](C4)O5)C
InChI: InChI=1S/C19H28O2/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-16H,3-10H2,1-2H3/t11?,12-,13-,14-,15+,16-,18-,19-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N=C(NC2=C1)NC3=NC4=CC=CC=C4O3)C5=CC(=CC=C5)F)C
InChI: InChI=1S/C23H21FN4O2/c1-23(2)11-16-19(17(29)12-23)20(13-6-5-7-14(24)10-13)27-21(25-16)28-22-26-15-8-3-4-9-18(15)30-22/h3-11,19-20H,12H2,1-2H3,(H2,25,26,27,28)/t19-,20-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H25ClN2O2S/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)23(21,22)16-8-6-15(18)7-9-16/h6-9,14,17H,2-5,10-13H2,1H3/p+1/t14-,17-/m1/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CC(=O)NC4=CC=CC(=C4)C(=O)C)CN5CCOCCOCCOCCOCCOCC5
InChI: InChI=1S/C41H54N2O10/c1-30-38(28-43-14-16-47-18-20-49-22-24-51-25-23-50-21-19-48-17-15-43)52-41(53-40(30)34-10-8-33(29-44)9-11-34)35-12-6-32(7-13-35)26-39(46)42-37-5-3-4-36(27-37)31(2)45/h3-13,27,30,38,40-41,44H,14-26,28-29H2,1-2H3,(H,42,46)/t30-,38+,40+,41?/m0/s1
SMILES: C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=CC(=O)OC2)/C(=O)OC
InChI: InChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,12-10-17-13-19(22)25-14-17)11-6-5-7-18(15)20(23)24-4/h5-7,13,16H,1,8-12,14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1
SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-24,28H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
SMILES: C1=CC=C(C=C1)/C=C/[C@@H]2[C@H](O2)C(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C21H16O2/c22-20(18-12-11-16-8-4-5-9-17(16)14-18)21-19(23-21)13-10-15-6-2-1-3-7-15/h1-14,19,21H/b13-10+/t19-,21+/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)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
InChI: InChI=1S/C42H59N3O11/c1-11-31-42(8)34(44-39(50)56-42)25(4)32(46)23(2)21-40(6,52-18-14-15-27-20-28-16-12-13-17-29(28)43-22-27)36(26(5)35(48)41(7,51)38(49)54-31)55-37-33(47)30(45(9)10)19-24(3)53-37/h12-17,20,22-26,30-31,33-34,36-37,47,51H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,30+,31-,33-,34-,36-,37+,40-,41+,42-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)[C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)C
InChI: InChI=1S/C13H15N5O5/c1-13(2)22-6-7(23-13)11(21-8(6)12(19)20)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11H,1-2H3,(H,19,20)(H2,14,15,16)/t6-,7+,8+,11-/m1/s1
SMILES: CC(C)OP(=O)([C@@H]1[C@H](SC2=NC3=CC=CC=C3N12)C(=O)C)OC(C)C
InChI: InChI=1S/C17H23N2O4PS/c1-10(2)22-24(21,23-11(3)4)16-15(12(5)20)25-17-18-13-8-6-7-9-14(13)19(16)17/h6-11,15-16H,1-5H3/t15-,16-/m1/s1
SMILES: CC(=O)[C@]1(CC[C@]([P@]1(=O)C2=CC=CC=C2)(C)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C25H25O2P/c1-20(26)25(22-14-8-4-9-15-22)19-18-24(2,21-12-6-3-7-13-21)28(25,27)23-16-10-5-11-17-23/h3-17H,18-19H2,1-2H3/t24-,25-,28-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)[O-])N=C(S3)NS(=O)(=O)C)(C)CO)O
InChI: InChI=1S/C17H26N2O6S2/c1-16-5-4-12(21)17(2,8-20)11(16)7-10-14(9(16)6-13(22)23)18-15(26-10)19-27(3,24)25/h9,11-12,20-21H,4-8H2,1-3H3,(H,18,19)(H,22,23)/p-1/t9-,11+,12-,16+,17+/m1/s1
SMILES: CN1CC[C@@]23CC(=O)C(=C([C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
InChI: InChI=1S/C20H25NO5/c1-21-8-7-20-10-13(22)18(25-3)19(26-4)16(20)12(21)9-11-5-6-14(24-2)17(23)15(11)20/h5-6,12,16,23H,7-10H2,1-4H3/t12-,16+,20-/m0/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)[C@@H]2CC(=CC[C@@H]2C(=O)[O-])Cl
InChI: InChI=1S/C17H20ClNO5S/c1-4-24-17(23)13-8(2)9(3)25-15(13)19-14(20)12-7-10(18)5-6-11(12)16(21)22/h5,11-12H,4,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t11-,12+/m0/s1
SMILES: C[C@@H]1[C@]23C[C@@H]([C@@]14[C@@]5([C@@H]2[NH+](CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
InChI: InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/p+1/t13-,15-,18-,19+,20-,21-/m1/s1
SMILES: CC[C@H]1CCCC[C@H]1NC2=NC(=C(C(=N2)N3C=CN=C3)[N+](=O)[O-])C
InChI: InChI=1S/C16H22N6O2/c1-3-12-6-4-5-7-13(12)19-16-18-11(2)14(22(23)24)15(20-16)21-9-8-17-10-21/h8-10,12-13H,3-7H2,1-2H3,(H,18,19,20)/t12-,13+/m0/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@H](C(=O)NC2=S)C=N[C@@H]3CCCC[C@H]3[NH3+]
InChI: InChI=1S/C18H22N4O3S/c1-25-12-6-4-5-11(9-12)22-17(24)13(16(23)21-18(22)26)10-20-15-8-3-2-7-14(15)19/h4-6,9-10,13-15H,2-3,7-8,19H2,1H3,(H,21,23,26)/p+1/t13-,14+,15+/m0/s1
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CCC3[C@@]2(CCC4C3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)CO
InChI: InChI=1S/C28H40O7/c1-15-11-22(35-25(33)17(15)13-29)18(14-30)20-7-6-19-16-12-24(32)28(34)9-4-5-23(31)27(28,3)21(16)8-10-26(19,20)2/h4-5,16,18-22,24,29-30,32,34H,6-14H2,1-3H3/t16?,18-,19?,20+,21?,22+,24+,26-,27-,28-/m0/s1
SMILES: C[C@@H](C1=CC=CC2=CC=CC=C21)NC3=N[C@H]([C@@H](N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H25N3/c1-19(23-18-10-16-20-11-8-9-17-24(20)23)28-27-29-25(21-12-4-2-5-13-21)26(30-27)22-14-6-3-7-15-22/h2-19,25-26H,1H3,(H2,28,29,30)/t19-,25-,26-/m0/s1
SMILES: COC1=C(C(=C2C(=C1)C[C@@H]([C@@H](CC3=CC4=C(C(=C32)OC)OCO4)CO)CO)OC)OC
InChI: InChI=1S/C23H28O8/c1-26-16-7-12-5-14(9-24)15(10-25)6-13-8-17-21(31-11-30-17)23(29-4)19(13)18(12)22(28-3)20(16)27-2/h7-8,14-15,24-25H,5-6,9-11H2,1-4H3/t14-,15+/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([S+]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OS(=O)(=O)O)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-53H,31-39H2/p+1/t46-,47-,48-,49+,50+,51+,52-,53-,65?/m1/s1
SMILES: C[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI: InChI=1S/C22H23NO5/c1-13-19(20(24)25)23(22(2,3)28-13)21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,24,25)/t13-,19+/m0/s1
SMILES: CC1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)C
InChI: InChI=1S/C23H24N2O3/c1-14-10-15(2)12-17(11-14)24-21(26)16-6-5-7-18(13-16)25-22(27)19-8-3-4-9-20(19)23(25)28/h5-7,10-13,19-20H,3-4,8-9H2,1-2H3,(H,24,26)/t19-,20+
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)N(C4=O)C(C)(C)C)O
InChI: InChI=1S/C38H37Cl2N3O6/c1-19-16-20(6-15-30(19)44)32-24-12-13-25-31(35(47)42(33(25)45)37(2,3)4)26(24)18-27-34(46)43(41-29-14-9-22(39)17-28(29)40)36(48)38(27,32)21-7-10-23(49-5)11-8-21/h6-12,14-17,25-27,31-32,41,44H,13,18H2,1-5H3/t25-,26+,27-,31-,32-,38+/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9
InChI: InChI=1S/C52H44N4O8S/c1-62-29-30-63-51(61)55-40-28-23-33(22-21-32-13-5-2-6-14-32)31-38(40)52(49(55)60)42(47(58)54-50-53-39-19-11-12-20-41(39)65-50)44-48(59)64-45(35-17-9-4-10-18-35)43(34-15-7-3-8-16-34)56(44)46(52)36-24-26-37(57)27-25-36/h3-4,7-13,15-20,23-28,31,42-46,57H,2,5-6,14,29-30H2,1H3,(H,53,54,58)/t42-,43-,44-,45+,46+,52-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NCC5=CC=CC=C5)CSC6=NN=NN6C7=CC=CC=C7
InChI: InChI=1S/C41H40N6O4S/c1-28-37(27-52-41-44-45-46-47(41)36-16-6-3-7-17-36)50-39(51-38(28)32-20-18-30(26-48)19-21-32)35-15-9-14-34(23-35)33-13-8-12-31(22-33)25-43-40(49)42-24-29-10-4-2-5-11-29/h2-23,28,37-39,48H,24-27H2,1H3,(H2,42,43,49)/t28-,37+,38+,39+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@@H]6[C@H]([C@H]5C7=CC=C(C=C7)OCCO)C(=O)N(C6=O)C8=CC=C(C=C8)C=CC9=C(C=CC(=C9)OC)OC
InChI: InChI=1S/C54H50N2O10/c1-62-40-21-25-46(64-3)35(29-40)11-5-32-7-15-37(16-8-32)55-51(58)43-24-23-42-44(49(43)53(55)60)31-45-50(48(42)34-13-19-39(20-14-34)66-28-27-57)54(61)56(52(45)59)38-17-9-33(10-18-38)6-12-36-30-41(63-2)22-26-47(36)65-4/h5-23,25-26,29-30,43-45,48-50,57H,24,27-28,31H2,1-4H3/t43-,44+,45+,48-,49-,50+/m0/s1
SMILES: CC1=C(C(=CC=C1)[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)C7=CC=C(C=C7)C(=O)C)O
InChI: InChI=1S/C35H23Cl2F5N2O6/c1-13-4-3-5-19(29(13)46)22-17-10-11-18-21(31(48)43(30(18)47)16-8-6-15(7-9-16)14(2)45)20(17)12-34(36)32(49)44(33(50)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h3-10,18,20-22,46H,11-12H2,1-2H3/t18-,20+,21-,22+,34+,35-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2OCC3=CC=CC=C3)OC)COCC4=CC=CC=C4)O)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H42O14/c1-19(34)41-18-25-28(43-20(2)35)30(44-21(3)36)27(38)32(46-25)47-29-26(37)24(17-40-15-22-11-7-5-8-12-22)45-33(39-4)31(29)42-16-23-13-9-6-10-14-23/h5-14,24-33,37-38H,15-18H2,1-4H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1
SMILES: CC(C)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OCCO3)C4=C(C=CC=C4F)F
InChI: InChI=1S/C20H21F2NO2/c1-11(2)12-6-7-16-13(10-12)19-20(25-9-8-24-19)18(23-16)17-14(21)4-3-5-15(17)22/h3-7,10-11,18-20,23H,8-9H2,1-2H3/t18-,19+,20-/m0/s1
SMILES: COC1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H38O6/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32+,33+,34-,35?/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)[C@@H](C4=C([C@H]([C@H]5[C@@]([C@H]3OC(=O)C6=CC=CC=C6)(C4(C)C)OC(=O)O5)O)C)O)C)OC(=O)C
InChI: InChI=1S/C36H48O12Si/c1-9-49(10-2,11-3)48-22-17-23-35(18-43-23,46-20(5)37)27-30(44-31(41)21-15-13-12-14-16-21)36-29(45-32(42)47-36)25(38)19(4)24(33(36,6)7)26(39)28(40)34(22,27)8/h12-16,22-23,25-27,29-30,38-39H,9-11,17-18H2,1-8H3/t22-,23+,25+,26+,27?,29-,30-,34+,35-,36+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C(=C[C@@H](O1)OC)C)OC2=CC=CC=C2
InChI: InChI=1S/C16H20O5/c1-4-19-16(17)15-14(11(2)10-13(18-3)21-15)20-12-8-6-5-7-9-12/h5-10,13-15H,4H2,1-3H3/t13-,14-,15-/m1/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@H]([C@@H](CCO2)COC3=CC=C(C=C3)OC)C4=CC(=C(C=C4)F)F
InChI: InChI=1S/C29H26F8O4/c1-16(19-11-20(28(32,33)34)14-21(12-19)29(35,36)37)41-27-26(17-3-8-24(30)25(31)13-17)18(9-10-39-27)15-40-23-6-4-22(38-2)5-7-23/h3-8,11-14,16,18,26-27H,9-10,15H2,1-2H3/t16-,18+,26+,27-/m1/s1
SMILES: C1COCCN1C2=CC=C(C=C2)NC(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C45H42N4O7/c50-25-28-55-36-18-10-7-15-33(36)41-45(34-16-8-9-17-35(34)47-44(45)53)37(42(51)46-31-19-21-32(22-20-31)48-23-26-54-27-24-48)39-43(52)56-40(30-13-5-2-6-14-30)38(49(39)41)29-11-3-1-4-12-29/h1-22,37-41,50H,23-28H2,(H,46,51)(H,47,53)/t37-,38-,39-,40+,41+,45-/m0/s1
SMILES: C[C@@H]1[C@@H](OC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)C
InChI: InChI=1S/C17H17NO3/c1-11-7-9-13(10-8-11)18-17(19)16-12(2)20-14-5-3-4-6-15(14)21-16/h3-10,12,16H,1-2H3,(H,18,19)/t12-,16-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCC(=O)O
InChI: InChI=1S/C36H28ClF3N2O8/c37-19-7-4-8-20(15-19)42-32(47)26-17-24-22(10-11-23-29(24)33(48)41(31(23)46)14-13-28(44)45)30(35(26,34(42)49)18-5-2-1-3-6-18)25-16-21(9-12-27(25)43)50-36(38,39)40/h1-10,12,15-16,23-24,26,29-30,43H,11,13-14,17H2,(H,44,45)/t23-,24+,26-,29-,30+,35+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OCC3=CC=CC=C3)OCCC4=CNC5=CC=CC=C54)COCCCCCN)OCC6=CN=C(C=C6)Cl
InChI: InChI=1S/C41H48ClN3O6/c42-37-19-18-32(24-45-37)28-48-38-36(29-46-22-11-3-10-21-43)51-41(47-23-20-33-25-44-35-17-9-8-16-34(33)35)40(50-27-31-14-6-2-7-15-31)39(38)49-26-30-12-4-1-5-13-30/h1-2,4-9,12-19,24-25,36,38-41,44H,3,10-11,20-23,26-29,43H2/t36-,38-,39+,40-,41-/m1/s1