| NAME | CAS | FORMULA | MW | TerraQSAR - LOGP |
| KS-504d | 122005-23-6 | C7H4Cl8O2 | 403.73 | 3.51 | ClC1(Cl)C(O)C(Cl)(Cl)C(C(Cl)Cl)(O)/C1=C(Cl)/Cl
|
| medorinone | 88296-61-1 | C9H8N2O | 160.18 | 1.45 | c1cnc(C)c2ccc(O)nc12
|
| amrinone | 60719-84-8 | C10H9N3O | 187.20 | 1.54 | c1cnccc1c2cnc(O)c(N)c2
|
| diprophylline | 479-18-5 | C10H14N4O4 | 254.25 | -0.15 | O=C2C1=C(N=CN1C[C@@](O)([H])CO)N(C)C(=O)N2C
|
| anagrelide | 68475-42-3 | C11H10Cl2N2O | 257.12 | 2.53 | Clc1c(Cl)ccc2cc3NC(=O)CN3Cc12
|
| piroximone | 84490-12-0 | C11H11N3O2 | 217.23 | 0.74 | O=C(C=1NC(=O)NC=1CC)C=2C=CN=CC=2
|
| milrinone | 78415-72-2 | C12H9N3O | 211.22 | 1.33 | c1c(C#N)c(O)nc(C)c1c2ccncc2
|
| zardaverine | 101975-10-4 | C12H10F2N2O3 | 268.22 | 1.11 | c1c(OC)c(OC(F)F)ccc1c2nnc(O)cc2
|
| pelrinone | 94386-65-9 | C12H11N5O | 241.25 | 0.89 | O=C2/N=C(/C)NC(NC/C1=C/C=CN=C1)=C2C#N
|
| enoximone | 77671-31-9 | C12H12N2O2S | 248.30 | 3.22 | c1cc(SC)ccc1C(=O)c2c(C)nc(O)n2
|
| motapizone | 90697-57-7 | C12H12N4OS | 260.32 | 1.97 | O=C1C[C@](C)([H])C(=NN1)C=2SC=C(C=2)N3C=CN=C3
|
| imazodan | 84243-58-3 | C13H12N4O | 240.27 | 1.51 | O=C1CCC(=NN1)C=2C=CC(=CC=2)N3C=CN=C3
|
| zaprinast | 37762-06-4 | C13H13N5O2 | 271.28 | 1.82 | CCCO/C1=C/C=C/C=C1/C3=N/C=2NN=NC=2C(=O)N3
|
| cipamfylline | 132210-43-6 | C13H17N5O2 | 275.31 | 1.97 | O=C3N(C[C@@]1([H])CC1)C(=O)C=2NC(N)=NC=2N3C[C@]4([H])CC4
|
| olprinone | 106730-54-5 | C14H10N4O | 250.26 | 1.54 | c1cn2ccnc2cc1c3c(C)nc(O)c(C#N)c3
|
| simendan | 131741-08-7 | C14H12N6O | 280.29 | 1.93 | O=C1C[C@@](C)([H])C(=NN1)C=2C=CC(=CC=2)N/N=C(/C#N)C#N
|
| arofylline; LAS-31025 | 136145-07-8 | C14H13ClN4O2 | 304.74 | -0.17 | ClC=1C=CC(=CC=1)N2C(=O)N(CCC)C(=O)C=3NC=NC2=3
|
| sulmazole | 73384-60-8 | C14H13N3O2S | 287.34 | 1.22 | COc1cc(ccc1c3nc2cccnc2n3)S(C)=O
|
| Indolidan | 100643-96-7 | C14H15N3O2 | 257.29 | 2.51 | N1C(=O)C(C)(C)c2cc(ccc12)C3=NNC(=O)CC3
|
| oxagrelate | 56611-65-5 | C14H16N2O4 | 276.29 | 2.08 | CC=1C2=C(/C=C(/C)C=1C(=O)OCC)C(=NNC2=O)CO
|
| Siguazodan | 115344-47-3 | C14H16N6O | 284.32 | 0.67 | CNC(=NC#N)Nc1ccc(cc1)C2=NNC(=O)CC2C
|
| etazolate | 51022-77-6 | C14H19N5O2 | 289.34 | 1.88 | O=C(OCC)C2=CN=C1C(C=NN1CC)=C2N/N=C(/C)C
|
| Meribendan | 119322-27-9 | C15H14N6O | 294.32 | 1.17 | n1nccc1c2nc3cc(C4=NNC(=O)CC4C)ccc3n2
|
| nanterinone | 102791-47-9 | C15H15N3O | 253.30 | 2.23 | c1c(C)nc(C)n1c2cc(C)c3nc(O)ccc3c2
|
| filaminast; PDA-641 | 141184-34-1 | C15H20N2O4 | 292.33 | 2.06 | C/C(=N\OC(=O)N)C=2/C=C(/OC1([H])CCCC1)C(=CC=2)OC
|
| WIN-63291 | 144967-96-4 | C16H11N3O | 261.28 | 1.66 | c1cc2cccnc2cc1c3c(C)nc(O)c(C#N)c3
|
| adibendan | 100510-33-6 | C16H14N4O | 278.31 | 2.39 | N1=C(O)C(C)(C)c2cc3nc(c4ccncc4)nc3cc12
|
| aminophylline | 317-34-0 | C16H24N10O4 | 420.43 | -0.17 | O=C2C=1NC=NC=1N(C)C(=O)N2C.NCCN.O=C2C=1NC=NC=1N(C)C(=O)N2C
|
| denbufylline | 57076-71-8 | C16H24N4O3 | 320.39 | -0.13 | O=C2N(CCCC)C(=O)C1=C(N=CN1CC(C)=O)N2CCCC
|
| roflumilast | 162401-32-3 | C17H14Cl2F2N2O3 | 403.21 | 2.97 | c1cc(OC(F)F)ccc1C(=O)N(OCC2CC2)c3c(Cl)cncc3Cl
|
| pimobendan | 74150-27-9 | C18H15ClN4O2 | 354.80 | 2.98 | c1cc(OC)ccc1c2nc3cc(C4=NNC(=O)CC4Cl)ccc3n2
|
| cilostamide | 68550-75-4 | C20H26N2O3 | 342.44 | 2.83 | C1CCCCC1N(C)C(=O)CCCOc3ccc4nc(O)ccc4c3
|
| Cilostazol | 73963-72-1 | C20H27N5O2 | 369.47 | 1.64 | C1CCCCC1n1nnnc1CCCCOc1ccc2NC(=O)CCc2c1
|
| buquineran | 59184-78-0 | C20H29N5O3 | 387.48 | 2.31 | O=C(N[C@@]1([H])CCN(CC1)C2=NC=NC3=CC(OC)=C(C=C23)OC)NCCCC
|
| sildenafil | 139755-83-2 | C22H30N6O4S | 474.58 | 1.07 | O=C1NC(=NC2=C1N(C)N=C2CCC)C3=CC(=C/C=C3/OCC)S(=O)(=O)N4CCN(C)CC4
|
| revizinone | 133718-29-3 | C26H29N5O3 | 459.55 | 1.88 | CN(C(=O)CO/N=C(/C3=C/C=C2NC1=NC(=O)CN1CC2=C3)C4=CC=CC=C4)C5([H])CCCCC5
|
| saterinone | 102669-89-6 | C27H30N4O4 | 474.56 | 2.90 | COc1ccccc1N2CCN(CC2)CC(O)COc2ccc(cc2)c3c(C)nc(O)c(C#N)c3
|
| tolafentrine | 139308-65-9 | C28H31N3O4S | 505.64 | 1.96 | CO/C1=C/C3=C(/C=C1/OC)C(=N[C@@]2([H])CCN(C)C[C@@]23[H])C4=CC=C(C=C4)NS(=O)(=O)C5=C/C=C(/C)C=C5
|
| sildenafil citrate; Viagra | 171599-83-0 | C28H38N6O11S | 666.71 | 0.82 | c1c(S(=O)(=O)N2CCN(C)CC2)ccc(OCC)c1c3=nc(O)=c4c(=n3)c(CCC)nn4C.OC(=O)CC(O)(C(=O)O)CC(=O)O
|