smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1cccnc1C[N@@H+](CCCC[NH3+])[C@@H]1CCCc2cccnc21 ZINC000066077025 205363107 /nfs/dbraw/zinc/36/31/07/205363107.db2.gz BJSHYURXVFLUKD-OAQYLSRUSA-N 2 1 352.526 4.219 1 0 FIAFMP C[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(C[NH2+]C3CCC3)cc2)C1 ZINC000045364261 205121993 /nfs/dbraw/zinc/12/19/93/205121993.db2.gz SNTYDMTYFDXPJP-HXUWFJFHSA-N 2 1 370.924 4.308 1 0 FIAFMP Nc1c2ccccc2[nH+]c2c1[C@@H]([NH+]1CCN(c3ccccc3)CC1)CCC2 ZINC000003802302 132385753 /nfs/dbraw/zinc/38/57/53/132385753.db2.gz FDSMRKVPFKEAPH-NRFANRHFSA-N 2 1 358.489 4.017 1 0 FIAFMP C[N@@H+]1CCC[C@@H]1CCN1CCCc2cc(NC(=[NH2+])c3cccs3)ccc21 ZINC000073168505 136149963 /nfs/dbraw/zinc/14/99/63/136149963.db2.gz KEMKYEAYSRVURD-GOSISDBHSA-N 2 1 368.550 4.422 1 0 FIAFMP C[N@H+]1CCC[C@@H]1CCN1CCCc2cc(NC(=[NH2+])c3cccs3)ccc21 ZINC000073168505 136149964 /nfs/dbraw/zinc/14/99/64/136149964.db2.gz KEMKYEAYSRVURD-GOSISDBHSA-N 2 1 368.550 4.422 1 0 FIAFMP CC(C)c1cccnc1C[N@@H+](CCCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000066077027 205363240 /nfs/dbraw/zinc/36/32/40/205363240.db2.gz BJSHYURXVFLUKD-NRFANRHFSA-N 2 1 352.526 4.219 1 0 FIAFMP [NH3+]CCCC[N@@H+](Cc1ccc2ccccc2n1)[C@@H]1CCCc2cccnc21 ZINC000049784449 221028351 /nfs/dbraw/zinc/02/83/51/221028351.db2.gz VOFGLQCBVYOHJC-JOCHJYFZSA-N 2 1 360.505 4.248 1 0 FIAFMP C[N@@H+]1CCC[C@H]1CCN1CCCc2cc(NC(=[NH2+])c3cccs3)ccc21 ZINC000073168502 536390462 /nfs/dbraw/zinc/39/04/62/536390462.db2.gz KEMKYEAYSRVURD-SFHVURJKSA-N 2 1 368.550 4.422 1 0 FIAFMP C[N@H+]1CCC[C@H]1CCN1CCCc2cc(NC(=[NH2+])c3cccs3)ccc21 ZINC000073168502 536390464 /nfs/dbraw/zinc/39/04/64/536390464.db2.gz KEMKYEAYSRVURD-SFHVURJKSA-N 2 1 368.550 4.422 1 0 FIAFMP C[NH+](C)Cc1ccccc1C[NH2+]CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000045387857 208333964 /nfs/dbraw/zinc/33/39/64/208333964.db2.gz AUFYSQQHVCPBFX-UHFFFAOYSA-N 3 1 368.912 4.152 1 0 FIAFMP Nc1c2ccccc2[nH+]c2c1[C@H]([NH+]1CCN(c3ccccc3)CC1)CCC2 ZINC000001913929 132382552 /nfs/dbraw/zinc/38/25/52/132382552.db2.gz FDSMRKVPFKEAPH-OAQYLSRUSA-N 2 1 358.489 4.017 1 0 FIAFMP Clc1ccc2c(NCC[NH+]3CCN(c4ccccc4)CC3)cc[nH+]c2c1 ZINC000026653421 136153229 /nfs/dbraw/zinc/15/32/29/136153229.db2.gz KSPCOHNUULUQFB-UHFFFAOYSA-N 2 1 366.896 4.122 1 0 FIAFMP C[NH+]1CCC(N2CCCc3cc(NC(=[NH2+])c4cccs4)ccc32)CC1 ZINC000073196640 536339929 /nfs/dbraw/zinc/33/99/29/536339929.db2.gz UPFINYNLANEWRJ-UHFFFAOYSA-N 2 1 354.523 4.032 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCCCC[C@@H]12 ZINC000169350379 581100839 /nfs/dbraw/zinc/10/08/39/581100839.db2.gz UASWVEYKVQSSHS-RTWAWAEBSA-N 2 1 365.521 4.033 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCCCC[C@@H]12 ZINC000169350379 581100841 /nfs/dbraw/zinc/10/08/41/581100841.db2.gz UASWVEYKVQSSHS-RTWAWAEBSA-N 2 1 365.521 4.033 1 0 FIAFMP C[NH+](CCCCCC[NH3+])CCCCCCCC[N@@H+](C)CCCCCC[NH3+] ZINC000013738771 211055344 /nfs/dbraw/zinc/05/53/44/211055344.db2.gz DMWBCGUKIPQQNO-UHFFFAOYSA-N 4 1 370.670 4.229 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCCC[C@H]12 ZINC000028523430 581100891 /nfs/dbraw/zinc/10/08/91/581100891.db2.gz UASWVEYKVQSSHS-LEWJYISDSA-N 2 1 365.521 4.033 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCCCC[C@H]12 ZINC000028523430 581100893 /nfs/dbraw/zinc/10/08/93/581100893.db2.gz UASWVEYKVQSSHS-LEWJYISDSA-N 2 1 365.521 4.033 1 0 FIAFMP Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[NH2+]C1 ZINC000013443165 211034227 /nfs/dbraw/zinc/03/42/27/211034227.db2.gz HREICXYSTRPUKL-INIZCTEOSA-N 2 1 371.444 4.007 1 0 FIAFMP [NH3+]CC[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000101061044 222260778 /nfs/dbraw/zinc/26/07/78/222260778.db2.gz HKONLYZKJHOXAP-AERCQKQUSA-N 2 1 372.459 4.025 1 0 FIAFMP [NH3+]CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000101061044 222260781 /nfs/dbraw/zinc/26/07/81/222260781.db2.gz HKONLYZKJHOXAP-AERCQKQUSA-N 2 1 372.459 4.025 1 0 FIAFMP Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CC[NH2+]C1 ZINC000013443162 220066978 /nfs/dbraw/zinc/06/69/78/220066978.db2.gz HREICXYSTRPUKL-MRXNPFEDSA-N 2 1 371.444 4.007 1 0 FIAFMP C[NH+](C)Cc1c2ccccc2cnc1C[N@@H+](C)[C@H]1CCCc2cccnc21 ZINC000049089546 221018970 /nfs/dbraw/zinc/01/89/70/221018970.db2.gz QSDDMCBQTGWONN-QFIPXVFZSA-N 2 1 360.505 4.201 1 0 FIAFMP [NH3+]CCCC[N@@H+](Cc1cc2ccccc2cn1)[C@H]1CCCc2cccnc21 ZINC000049088329 221019670 /nfs/dbraw/zinc/01/96/70/221019670.db2.gz ITTTWLONGNMMSU-QFIPXVFZSA-N 2 1 360.505 4.248 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCCCC[C@H]12 ZINC000028523431 581100776 /nfs/dbraw/zinc/10/07/76/581100776.db2.gz UASWVEYKVQSSHS-SFTDATJTSA-N 2 1 365.521 4.033 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCCCC[C@H]12 ZINC000028523431 581100778 /nfs/dbraw/zinc/10/07/78/581100778.db2.gz UASWVEYKVQSSHS-SFTDATJTSA-N 2 1 365.521 4.033 1 0 FIAFMP C[C@@]12CCC[C@@H]3C[C@@]([C@H]4CCC[C@@H](Cc5ccc(N)[nH+]c5)C4)(C[C@H]([NH3+])[C@@H]31)O2 ZINC000085543286 291082519 /nfs/dbraw/zinc/08/25/19/291082519.db2.gz AYQIYMYUYUADHZ-NGQOLSHVSA-N 2 1 369.553 4.078 1 0 biogenic,in-vitro FIAFMP [NH3+]CCCC[N@@H+](Cc1cc2ccccc2cn1)[C@@H]1CCCc2cccnc21 ZINC000049088328 221019610 /nfs/dbraw/zinc/01/96/10/221019610.db2.gz ITTTWLONGNMMSU-JOCHJYFZSA-N 2 1 360.505 4.248 1 0 FIAFMP C[NH2+]CCCC[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000013743900 220091998 /nfs/dbraw/zinc/09/19/98/220091998.db2.gz JQYPCXSMFIVWTI-LJQANCHMSA-N 2 1 358.913 4.035 1 0 FIAFMP [NH3+]CCCC[N@@H+](Cc1nc2ccccc2s1)[C@H]1CCCc2cccnc21 ZINC000049089453 221018807 /nfs/dbraw/zinc/01/88/07/221018807.db2.gz HDPDPZTXBSYONE-SFHVURJKSA-N 2 1 366.534 4.310 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCCC[C@@H]12 ZINC000058547197 581100948 /nfs/dbraw/zinc/10/09/48/581100948.db2.gz UASWVEYKVQSSHS-NHCUHLMSSA-N 2 1 365.521 4.033 1 0 FIAFMP O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCCCC[C@@H]12 ZINC000058547197 581100950 /nfs/dbraw/zinc/10/09/50/581100950.db2.gz UASWVEYKVQSSHS-NHCUHLMSSA-N 2 1 365.521 4.033 1 0 FIAFMP