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)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008597959 562944858 /nfs/dbraw/zinc/94/48/58/562944858.db2.gz ZPSRYIBCYKRODU-UHFFFAOYSA-N 1 0 454.549 -0.109 50 0 JBAARO CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)NCC(N)=O ZINC000008740221 519243312 /nfs/dbraw/zinc/24/33/12/519243312.db2.gz QHLKTHFFIPVGER-OTWHNJEPSA-N 1 0 492.621 -0.900 50 0 biogenic JBAARO CNS(=O)(=O)c1cn(CC(=O)N2CCC([NH+]3CCCCC3)CC2)cc1S(=O)(=O)NC ZINC000009224954 554997096 /nfs/dbraw/zinc/99/70/96/554997096.db2.gz LZBMWHUMYNJQEE-UHFFFAOYSA-N 1 0 461.610 -0.219 50 0 JBAARO COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1OC ZINC000009577112 555374959 /nfs/dbraw/zinc/37/49/59/555374959.db2.gz YMJJALFWADHZOL-QGZVFWFLSA-N 1 0 458.537 -0.765 50 0 JBAARO COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1OC ZINC000009577115 555374880 /nfs/dbraw/zinc/37/48/80/555374880.db2.gz YMJJALFWADHZOL-KRWDZBQOSA-N 1 0 458.537 -0.765 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009600337 555422861 /nfs/dbraw/zinc/42/28/61/555422861.db2.gz HHTVXBLURXSPDQ-SFHVURJKSA-N 1 0 470.548 -0.621 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009600338 555422814 /nfs/dbraw/zinc/42/28/14/555422814.db2.gz HHTVXBLURXSPDQ-GOSISDBHSA-N 1 0 470.548 -0.621 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600384 555423256 /nfs/dbraw/zinc/42/32/56/555423256.db2.gz QODYAKDUYQVZNW-GOSISDBHSA-N 1 0 472.564 -0.375 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600385 555423238 /nfs/dbraw/zinc/42/32/38/555423238.db2.gz QODYAKDUYQVZNW-SFHVURJKSA-N 1 0 472.564 -0.375 50 0 JBAARO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1OC ZINC000009600394 555423277 /nfs/dbraw/zinc/42/32/77/555423277.db2.gz JWKKGFJEAAHWPN-QGZVFWFLSA-N 1 0 458.537 -0.765 50 0 JBAARO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1OC ZINC000009600395 555423254 /nfs/dbraw/zinc/42/32/54/555423254.db2.gz JWKKGFJEAAHWPN-KRWDZBQOSA-N 1 0 458.537 -0.765 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000009600459 555423549 /nfs/dbraw/zinc/42/35/49/555423549.db2.gz XDVSDQTWBZDQPQ-GOSISDBHSA-N 1 0 456.565 -0.075 50 0 JBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000009600460 555423606 /nfs/dbraw/zinc/42/36/06/555423606.db2.gz XDVSDQTWBZDQPQ-SFHVURJKSA-N 1 0 456.565 -0.075 50 0 JBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080804 555904331 /nfs/dbraw/zinc/90/43/31/555904331.db2.gz OOUPGVCRSUQDLY-AWEZNQCLSA-N 1 0 463.354 -0.410 50 0 JBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080805 555904459 /nfs/dbraw/zinc/90/44/59/555904459.db2.gz OOUPGVCRSUQDLY-CQSZACIVSA-N 1 0 463.354 -0.410 50 0 JBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080806 555904425 /nfs/dbraw/zinc/90/44/25/555904425.db2.gz UUMCGNLWIOUSFA-HNNXBMFYSA-N 1 0 477.381 -0.020 50 0 JBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080807 555904467 /nfs/dbraw/zinc/90/44/67/555904467.db2.gz UUMCGNLWIOUSFA-OAHLLOKOSA-N 1 0 477.381 -0.020 50 0 JBAARO Cn1c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357660 555384610 /nfs/dbraw/zinc/38/46/10/555384610.db2.gz MAIYBIANGQBPNY-UHFFFAOYSA-N 1 0 465.576 -0.057 50 0 JBAARO CC(C)NC(=O)CN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1 ZINC000015730147 555971483 /nfs/dbraw/zinc/97/14/83/555971483.db2.gz XSOWMZUPNLRJNY-UHFFFAOYSA-N 1 0 466.608 -0.250 50 0 JBAARO CCCNC(=O)CN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1 ZINC000015730148 555971344 /nfs/dbraw/zinc/97/13/44/555971344.db2.gz HQKRWWJKLQSMHO-UHFFFAOYSA-N 1 0 466.608 -0.248 50 0 JBAARO CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)NCC(N)=O ZINC000016035921 556119658 /nfs/dbraw/zinc/11/96/58/556119658.db2.gz QHLKTHFFIPVGER-IPMKNSEASA-N 1 0 492.621 -0.900 50 0 biogenic JBAARO COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000016037030 556119603 /nfs/dbraw/zinc/11/96/03/556119603.db2.gz QFXFFPSSRMRZBF-YSSFQJQWSA-N 1 0 470.526 -0.217 50 0 JBAARO CC[C@@H](C)[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000020286734 555755103 /nfs/dbraw/zinc/75/51/03/555755103.db2.gz MLGZSMGDKDUICG-OAHLLOKOSA-N 1 0 465.576 -0.200 50 0 JBAARO CC[C@H](C)[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000020286737 555755141 /nfs/dbraw/zinc/75/51/41/555755141.db2.gz MLGZSMGDKDUICG-HNNXBMFYSA-N 1 0 465.576 -0.200 50 0 JBAARO C[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1 ZINC000020511375 523897714 /nfs/dbraw/zinc/89/77/14/523897714.db2.gz ZRSWLFVCEDLKBV-LJQANCHMSA-N 1 0 473.640 -0.464 50 0 JBAARO C[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1 ZINC000020511377 523896696 /nfs/dbraw/zinc/89/66/96/523896696.db2.gz ZRSWLFVCEDLKBV-IBGZPJMESA-N 1 0 473.640 -0.464 50 0 JBAARO CNS(=O)(=O)c1cn(CC(=O)N2CC[NH+](C3CCCCC3)CC2)cc1S(=O)(=O)NC ZINC000020565457 555820102 /nfs/dbraw/zinc/82/01/02/555820102.db2.gz KJRBDIHJUVTITF-UHFFFAOYSA-N 1 0 461.610 -0.219 50 0 JBAARO CCC[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3OCC2=O)CC1 ZINC000020923217 195248528 /nfs/dbraw/zinc/24/85/28/195248528.db2.gz PXMOQVNRQFTKHD-UHFFFAOYSA-N 1 0 466.560 -0.013 50 0 JBAARO C[NH+]1CCN(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)CC1 ZINC000021024089 195268677 /nfs/dbraw/zinc/26/86/77/195268677.db2.gz NJHHDCAVSBWARH-UHFFFAOYSA-N 1 0 458.567 -0.236 50 0 JBAARO CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCC(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000021870618 523692954 /nfs/dbraw/zinc/69/29/54/523692954.db2.gz VSPVIZZYMRABIN-QFIPXVFZSA-N 1 0 479.603 -0.841 50 0 JBAARO CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000021870621 523693925 /nfs/dbraw/zinc/69/39/25/523693925.db2.gz VSPVIZZYMRABIN-JOCHJYFZSA-N 1 0 479.603 -0.841 50 0 JBAARO CC[NH+]1CCN(CCNC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)CC1 ZINC000022937763 555990630 /nfs/dbraw/zinc/99/06/30/555990630.db2.gz CDWHYWRMAVQKOX-QFIPXVFZSA-N 1 0 493.630 -0.261 50 0 JBAARO CC[NH+]1CCN(CCNC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)CC1 ZINC000022937766 555990566 /nfs/dbraw/zinc/99/05/66/555990566.db2.gz CDWHYWRMAVQKOX-JOCHJYFZSA-N 1 0 493.630 -0.261 50 0 JBAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCN1CC[NH+](C)CC1 ZINC000022937767 555990601 /nfs/dbraw/zinc/99/06/01/555990601.db2.gz GWDMLSHXNBTLPE-NRFANRHFSA-N 1 0 479.603 -0.651 50 0 JBAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCCN1CC[NH+](C)CC1 ZINC000022937770 555990613 /nfs/dbraw/zinc/99/06/13/555990613.db2.gz GWDMLSHXNBTLPE-OAQYLSRUSA-N 1 0 479.603 -0.651 50 0 JBAARO CCCCN(C(=O)CN1CCCN(S(C)(=O)=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000030703300 556370270 /nfs/dbraw/zinc/37/02/70/556370270.db2.gz MJOLXCHFHDRWQN-UHFFFAOYSA-N 1 0 458.585 -0.371 50 0 JBAARO CS(=O)(=O)Nc1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1N1CC[NH2+]CC1 ZINC000033264017 525214587 /nfs/dbraw/zinc/21/45/87/525214587.db2.gz YVTCEZRYWGJCEE-UHFFFAOYSA-N 1 0 478.619 -0.152 50 0 JBAARO CCn1c(=O)c(-c2noc(C(=O)NCCCN3CC[NH+](C)CC3)n2)nn(-c2ccccc2)c1=O ZINC000045945597 569840938 /nfs/dbraw/zinc/84/09/38/569840938.db2.gz DBFRSZOCWKIGIA-UHFFFAOYSA-N 1 0 468.518 -0.169 50 0 JBAARO CCn1c(=O)c(-c2noc(C(=O)NCCN3CC[NH+](C)CC3)n2)nn(-c2ccccc2)c1=O ZINC000045945678 569840994 /nfs/dbraw/zinc/84/09/94/569840994.db2.gz LLYIADYQDGFGQC-UHFFFAOYSA-N 1 0 454.491 -0.559 50 0 JBAARO CCn1c(=O)c(-c2noc(C(=O)NCCCN3CC[NH+](C)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045945929 569840895 /nfs/dbraw/zinc/84/08/95/569840895.db2.gz JJBRYCMHAZACNE-UHFFFAOYSA-N 1 0 486.508 -0.030 50 0 JBAARO CCn1c(=O)c(-c2noc(C(=O)NCCN3CC[NH+](C)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946011 569840905 /nfs/dbraw/zinc/84/09/05/569840905.db2.gz BULFXBWNPMCIIR-UHFFFAOYSA-N 1 0 472.481 -0.420 50 0 JBAARO Cn1c(=O)c(-c2noc(C(=O)NCCN3CC[NH+](C)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946198 569840984 /nfs/dbraw/zinc/84/09/84/569840984.db2.gz JTIUKWFVANBSOP-UHFFFAOYSA-N 1 0 458.454 -0.903 50 0 JBAARO CCn1c(=O)c(-c2noc(C(=O)NCCN3CC[NH+](C)CC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946466 569840891 /nfs/dbraw/zinc/84/08/91/569840891.db2.gz GQYLLNCCWZEMCF-UHFFFAOYSA-N 1 0 468.518 -0.250 50 0 JBAARO Cc1ccc(-n2nc(-c3noc(C(=O)NCCCN4CC[NH+](C)CC4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946629 569840956 /nfs/dbraw/zinc/84/09/56/569840956.db2.gz YYTCFUBSMNSEJA-UHFFFAOYSA-N 1 0 468.518 -0.343 50 0 JBAARO Cc1ccc(-n2nc(-c3noc(C(=O)NCCN4CC[NH+](C)CC4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946762 569840965 /nfs/dbraw/zinc/84/09/65/569840965.db2.gz YOBHHVVZLMYCKH-UHFFFAOYSA-N 1 0 454.491 -0.733 50 0 JBAARO COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000053147179 563205015 /nfs/dbraw/zinc/20/50/15/563205015.db2.gz RXWNCPJZOCPEPQ-NVWDDTSBSA-N 1 0 471.518 -0.794 50 0 biogenic,in-man JBAARO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1 ZINC000058325545 195377662 /nfs/dbraw/zinc/37/76/62/195377662.db2.gz AJPOSCGWUTYVQP-INIZCTEOSA-N 1 0 451.549 -0.876 50 0 JBAARO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1 ZINC000058325547 195377642 /nfs/dbraw/zinc/37/76/42/195377642.db2.gz AJPOSCGWUTYVQP-MRXNPFEDSA-N 1 0 451.549 -0.876 50 0 JBAARO COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000061991203 569609619 /nfs/dbraw/zinc/60/96/19/569609619.db2.gz QFXFFPSSRMRZBF-BEVDRBHNSA-N 1 0 470.526 -0.217 50 0 biogenic JBAARO COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000063291146 569615111 /nfs/dbraw/zinc/61/51/11/569615111.db2.gz QFXFFPSSRMRZBF-CWFSZBLJSA-N 1 0 470.526 -0.217 50 0 JBAARO COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000063291147 569615135 /nfs/dbraw/zinc/61/51/35/569615135.db2.gz QFXFFPSSRMRZBF-RYGJVYDSSA-N 1 0 470.526 -0.217 50 0 JBAARO COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000073333306 569704386 /nfs/dbraw/zinc/70/43/86/569704386.db2.gz RXWNCPJZOCPEPQ-SYMLNIKLSA-N 1 0 471.518 -0.794 50 0 JBAARO COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000073333309 569704376 /nfs/dbraw/zinc/70/43/76/569704376.db2.gz RXWNCPJZOCPEPQ-OLXNTDPGSA-N 1 0 471.518 -0.794 50 0 JBAARO COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000073333313 569704357 /nfs/dbraw/zinc/70/43/57/569704357.db2.gz RXWNCPJZOCPEPQ-YVJCIAGASA-N 1 0 471.518 -0.794 50 0 JBAARO COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000073333316 569704363 /nfs/dbraw/zinc/70/43/63/569704363.db2.gz RXWNCPJZOCPEPQ-QPOXQSEXSA-N 1 0 471.518 -0.794 50 0 JBAARO COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000096503353 130110055 /nfs/dbraw/zinc/11/00/55/130110055.db2.gz JVILNPVFPORAFH-UHFFFAOYSA-N 1 0 471.588 -0.259 50 0 JBAARO C[NH+]1CCC(N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)CC1 ZINC000257175360 1068397061 /nfs/dbraw/zinc/39/70/61/1068397061.db2.gz AUJCDWYOPDBXGX-GOSISDBHSA-N 1 0 457.641 -0.207 50 0 JBAARO C[NH+]1CCC(N2CCN(C(=O)[C@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)CC1 ZINC000257175362 1068397038 /nfs/dbraw/zinc/39/70/38/1068397038.db2.gz AUJCDWYOPDBXGX-SFHVURJKSA-N 1 0 457.641 -0.207 50 0 JBAARO Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)CCNC(=O)CC2)c1 ZINC000257180744 1067710364 /nfs/dbraw/zinc/71/03/64/1067710364.db2.gz LOEPFPMNUNSXGJ-INIZCTEOSA-N 1 0 454.597 -0.072 50 0 JBAARO Cn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)CCNC(=O)CC2)c1 ZINC000257180745 1067710587 /nfs/dbraw/zinc/71/05/87/1067710587.db2.gz LOEPFPMNUNSXGJ-MRXNPFEDSA-N 1 0 454.597 -0.072 50 0 JBAARO CCOC(=O)CCOCC(COCCC(=O)OCC)(COCCC(=O)OCC)NC(=O)C[NH3+] ZINC000575628233 1067947674 /nfs/dbraw/zinc/94/76/74/1067947674.db2.gz KCABNSXGKFYHBU-UHFFFAOYSA-N 1 0 478.539 -0.291 50 0 JBAARO COCCN1[C@@H]2CC[N@H+](Cc3cnn(C)c3C)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O ZINC000581814201 1068488117 /nfs/dbraw/zinc/48/81/17/1068488117.db2.gz CAJXCSMSLMEPOU-CTNGQTDRSA-N 1 0 469.608 -0.170 50 0 JBAARO COCCN1[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O ZINC000581814228 1068488149 /nfs/dbraw/zinc/48/81/49/1068488149.db2.gz IXDVONDUHSLEAE-QUCCMNQESA-N 1 0 455.581 -0.479 50 0 JBAARO C[C@H]([NH3+])C(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 ZINC000952856414 1068630042 /nfs/dbraw/zinc/63/00/42/1068630042.db2.gz DJTAAGTXGFCWML-HOTGVXAUSA-N 1 0 477.562 -0.176 50 0 JBAARO C[C@@H]([NH3+])C(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 ZINC000952856717 1068630027 /nfs/dbraw/zinc/63/00/27/1068630027.db2.gz 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