smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNc1[nH+]cc(C)c2c1c1cc(OC)ccc1n2C ZINC000005139277 204192744 /nfs/dbraw/zinc/19/27/44/204192744.db2.gz MVYWCDWMIOXEPZ-UHFFFAOYSA-N 2 0 354.498 4.187 1 0 FIAFRP CC(C)c1cccnc1C[N@H+](CCCC[NH3+])[C@@H]1CCCc2cccnc21 ZINC000066077025 205363102 /nfs/dbraw/zinc/36/31/02/205363102.db2.gz BJSHYURXVFLUKD-OAQYLSRUSA-N 2 0 352.526 4.219 1 0 FIAFRP NC(=[NH2+])c1ccc2oc(CCCCc3cc4cc(C(N)=[NH2+])ccc4o3)cc2c1 ZINC000001909521 204022093 /nfs/dbraw/zinc/02/20/93/204022093.db2.gz QHINHDSHVBPASN-UHFFFAOYSA-N 2 0 374.444 4.313 1 0 FIAFRP C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(C[NH2+]C3CCC3)cc2)C1 ZINC000045364261 205121980 /nfs/dbraw/zinc/12/19/80/205121980.db2.gz SNTYDMTYFDXPJP-HXUWFJFHSA-N 2 0 370.924 4.308 1 0 FIAFRP NC(=[NH2+])c1ccc(-c2cc3ccc(-c4ccc(C(N)=[NH2+])cc4)cc3[nH]2)s1 ZINC000071281608 205423457 /nfs/dbraw/zinc/42/34/57/205423457.db2.gz KHDMBJQLHOBGJB-UHFFFAOYSA-N 2 0 359.458 4.132 1 0 FIAFRP NC(=[NH2+])N(CCCCCCC[NH+]1CCCC1)Cc1ccc(Cl)cc1 ZINC000003981388 560192974 /nfs/dbraw/zinc/19/29/74/560192974.db2.gz ZRIVDXCYPBUSKL-UHFFFAOYSA-N 2 0 350.938 4.082 1 0 in-vitro FIAFRP [NH3+]Cc1ccccc1C1(O)CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028817128 220586697 /nfs/dbraw/zinc/58/66/97/220586697.db2.gz YXQDIPCOBGBUHS-UHFFFAOYSA-N 2 0 372.512 4.218 1 0 FIAFRP CC(C)c1cccnc1C[N@H+](CCCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000066077027 205363237 /nfs/dbraw/zinc/36/32/37/205363237.db2.gz BJSHYURXVFLUKD-NRFANRHFSA-N 2 0 352.526 4.219 1 0 FIAFRP Cc1c(/C=C/c2cc3cc(C(N)=[NH2+])ccc3o2)oc2cc(C(N)=[NH2+])ccc12 ZINC000066157456 205363744 /nfs/dbraw/zinc/36/37/44/205363744.db2.gz SLDYOACYQUZGSX-QPJJXVBHSA-N 2 0 358.401 4.226 1 0 FIAFRP c1c2ccc(C3=[NH+]CCCN3)cc2sc1-c1ccc(C2=[NH+]CCCN2)cc1 ZINC000049802687 221027981 /nfs/dbraw/zinc/02/79/81/221027981.db2.gz FPBFJRDITBPIKQ-UHFFFAOYSA-N 2 0 374.513 4.048 1 0 FIAFRP [NH3+]CCCC[N@H+](Cc1ccc2ccccc2n1)[C@@H]1CCCc2cccnc21 ZINC000049784449 221028341 /nfs/dbraw/zinc/02/83/41/221028341.db2.gz VOFGLQCBVYOHJC-JOCHJYFZSA-N 2 0 360.505 4.248 1 0 FIAFRP C[NH+](C)Cc1ccccc1C[NH2+]CCNc1ccnc2cc(Cl)ccc21 ZINC000045387857 208333958 /nfs/dbraw/zinc/33/39/58/208333958.db2.gz AUFYSQQHVCPBFX-UHFFFAOYSA-N 2 0 368.912 4.152 1 0 FIAFRP NC(=[NH2+])c1ccc(-c2[nH]c3cc(C(N)=[NH2+])ccc3c2-c2ccccc2)cc1 ZINC000006582484 207147307 /nfs/dbraw/zinc/14/73/07/207147307.db2.gz HJZSACSXIAQKAX-UHFFFAOYSA-N 2 0 353.429 4.070 1 0 FIAFRP Cn1cc(-c2ccc3c(c2)c(C2CC[NH+](C)CC2)cn3-c2cc[nH+]cc2)cn1 ZINC000095584157 209081691 /nfs/dbraw/zinc/08/16/91/209081691.db2.gz XMBPANCBBSXJPB-UHFFFAOYSA-N 2 0 371.488 4.235 1 0 FIAFRP C[NH+]1CCC(c2cn(-c3cc[nH+]cc3)c3ccc(-c4cncnc4)cc23)CC1 ZINC000095582159 209082336 /nfs/dbraw/zinc/08/23/36/209082336.db2.gz OMRFHGXPJWNBFO-UHFFFAOYSA-N 2 0 369.472 4.292 1 0 FIAFRP CC[n+]1c(C[C@H]2C=C(C)[NH+]=C(c3ccccc3)N2C)ccc2ccccc21 ZINC000084415197 208957900 /nfs/dbraw/zinc/95/79/00/208957900.db2.gz WNJQWMVHCPGIAR-JOCHJYFZSA-N 2 0 356.493 4.354 1 0 FIAFRP CCC[C@H](C[NH2+]C)NC[C@@H](CCC)[NH2+]CCC12CC3CC(CC(C3)C1)C2 ZINC000045286131 208329592 /nfs/dbraw/zinc/32/95/92/208329592.db2.gz BOUSYECNGBAOLG-GOTACUBISA-N 2 0 363.634 4.329 1 0 FIAFRP Cc1cc(N)nc2ccc(C[NH2+]CCc3ccccc3Br)cc12 ZINC000045210605 208326982 /nfs/dbraw/zinc/32/69/82/208326982.db2.gz CGPWHNKAZVYHHR-UHFFFAOYSA-N 2 0 370.294 4.220 1 0 FIAFRP C[NH+](C)CCCOc1ccc2oc3ccc(OCCC[NH+](C)C)cc3c2c1 ZINC000039208135 208207565 /nfs/dbraw/zinc/20/75/65/208207565.db2.gz VARODNQOPGUEND-UHFFFAOYSA-N 2 0 370.493 4.247 1 0 FIAFRP C[C@H](C[NH+](C)C)Oc1ccc2oc3ccc(O[C@@H](C)C[NH+](C)C)cc3c2c1 ZINC000039208133 208208121 /nfs/dbraw/zinc/20/81/21/208208121.db2.gz AZTHSPGRZOVNLT-IYBDPMFKSA-N 2 0 370.493 4.244 1 0 FIAFRP [NH3+]CCN(CC[NH3+])CC[NH2+]C1CCCCCCCCCCCCCCC1 ZINC000028240056 207955576 /nfs/dbraw/zinc/95/55/76/207955576.db2.gz HTHRFEUNWZIDDQ-UHFFFAOYSA-N 3 0 368.654 4.029 1 0 FIAFRP c1ccc2c(C[NH2+]CCCC[NH2+]Cc3ccnc4ccccc34)ccnc2c1 ZINC000028257157 207957932 /nfs/dbraw/zinc/95/79/32/207957932.db2.gz PGBQKRDRORISIO-UHFFFAOYSA-N 2 0 370.500 4.443 1 0 FIAFRP COCCNC(=[NH2+])CCCCCCCCCCCCC(=[NH2+])NCCOC ZINC000045261524 208329065 /nfs/dbraw/zinc/32/90/65/208329065.db2.gz PQFLRTONXNDLOW-UHFFFAOYSA-N 2 0 370.582 4.094 1 0 FIAFRP NC(=[NH2+])c1ccc2cc(-c3ccc(Oc4cccc(C(N)=[NH2+])c4)cc3)[nH]c2c1 ZINC000001995716 210376085 /nfs/dbraw/zinc/37/60/85/210376085.db2.gz JIAOXABVTMPZRF-UHFFFAOYSA-N 2 0 369.428 4.195 1 0 FIAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCCCC[C@@H]12 ZINC000169350379 581100838 /nfs/dbraw/zinc/10/08/38/581100838.db2.gz UASWVEYKVQSSHS-RTWAWAEBSA-N 2 0 365.521 4.033 1 0 FIAFRP C[NH+](CCCCCC[NH3+])CCCCCCCC[N@H+](C)CCCCCC[NH3+] ZINC000013738771 211055336 /nfs/dbraw/zinc/05/53/36/211055336.db2.gz DMWBCGUKIPQQNO-UHFFFAOYSA-N 4 0 370.670 4.229 1 0 FIAFRP CCCC[NH2+]CCC[NH2+]CCCCCCCC[NH2+]CCC[NH2+]CCCC ZINC000013650036 211046073 /nfs/dbraw/zinc/04/60/73/211046073.db2.gz WYRVRHRVPPGREQ-UHFFFAOYSA-N 4 0 370.670 4.066 1 0 FIAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCCC[C@H]12 ZINC000028523430 581100890 /nfs/dbraw/zinc/10/08/90/581100890.db2.gz UASWVEYKVQSSHS-LEWJYISDSA-N 2 0 365.521 4.033 1 0 FIAFRP c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1CC[NH+]1CCCCCC1 ZINC000103298400 132237134 /nfs/dbraw/zinc/23/71/34/132237134.db2.gz SYGXBYXYFFPDTG-UHFFFAOYSA-N 2 0 355.570 4.170 1 0 FIAFRP NC(=[NH2+])c1ccc(-c2cc3cc(-c4ccc(C(N)=[NH2+])cc4)ccc3[nH]2)s1 ZINC000071294423 221340207 /nfs/dbraw/zinc/34/02/07/221340207.db2.gz CCUVPCISWGLIMG-UHFFFAOYSA-N 2 0 359.458 4.132 1 0 FIAFRP CCCCCCN(Cc1cccc2ccccc21)C(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000103256890 222329179 /nfs/dbraw/zinc/32/91/79/222329179.db2.gz SZFYHQIXLKBEQD-QFIPXVFZSA-N 2 0 369.553 4.205 1 0 FIAFRP Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CC[NH2+]C1 ZINC000013443162 220066974 /nfs/dbraw/zinc/06/69/74/220066974.db2.gz HREICXYSTRPUKL-MRXNPFEDSA-N 2 0 371.444 4.007 1 0 FIAFRP C[NH+](C)Cc1c2ccccc2cnc1C[N@H+](C)[C@H]1CCCc2cccnc21 ZINC000049089546 221018962 /nfs/dbraw/zinc/01/89/62/221018962.db2.gz QSDDMCBQTGWONN-QFIPXVFZSA-N 2 0 360.505 4.201 1 0 FIAFRP [NH3+]CCCC[N@H+](Cc1cc2ccccc2cn1)[C@H]1CCCc2cccnc21 ZINC000049088329 221019668 /nfs/dbraw/zinc/01/96/68/221019668.db2.gz ITTTWLONGNMMSU-QFIPXVFZSA-N 2 0 360.505 4.248 1 0 FIAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCCCC[C@H]12 ZINC000028523431 581100775 /nfs/dbraw/zinc/10/07/75/581100775.db2.gz UASWVEYKVQSSHS-SFTDATJTSA-N 2 0 365.521 4.033 1 0 FIAFRP [NH3+]CCCC[N@H+](Cc1cc2ccccc2cn1)[C@@H]1CCCc2cccnc21 ZINC000049088328 221019608 /nfs/dbraw/zinc/01/96/08/221019608.db2.gz ITTTWLONGNMMSU-JOCHJYFZSA-N 2 0 360.505 4.248 1 0 FIAFRP C[NH2+]CCCC[N@@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000013743900 220091994 /nfs/dbraw/zinc/09/19/94/220091994.db2.gz JQYPCXSMFIVWTI-LJQANCHMSA-N 2 0 358.913 4.035 1 0 FIAFRP [NH3+]CCCC[N@H+](Cc1nc2ccccc2s1)[C@H]1CCCc2cccnc21 ZINC000049089453 221018803 /nfs/dbraw/zinc/01/88/03/221018803.db2.gz HDPDPZTXBSYONE-SFHVURJKSA-N 2 0 366.534 4.310 1 0 FIAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc4ccc(C(N)=[NH2+])cc4c3)o2)cc1 ZINC000066103977 221241319 /nfs/dbraw/zinc/24/13/19/221241319.db2.gz KEWJKDDWQUBRDE-UHFFFAOYSA-N 2 0 354.413 4.335 1 0 FIAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCCC[C@@H]12 ZINC000058547197 581100947 /nfs/dbraw/zinc/10/09/47/581100947.db2.gz UASWVEYKVQSSHS-NHCUHLMSSA-N 2 0 365.521 4.033 1 0 FIAFRP