smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@H]1[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1 ZINC000073292426 717134153 /nfs/dbraw/zinc/13/41/53/717134153.db2.gz VCNWWPPKTLBCIZ-SKOIZEAASA-N 1 1 487.322 7.321 1 5 JKBFMO [O-][N@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000255220900 717170956 /nfs/dbraw/zinc/17/09/56/717170956.db2.gz JETHRNCQQWIYDV-AWVKLZGMSA-N 1 1 478.718 5.463 1 5 JKBFMO CCN(CC)CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027651955 563048705 /nfs/dbraw/zinc/04/87/05/563048705.db2.gz PXWNHHAYOMOVFV-GKPLWNPISA-N 1 1 461.613 6.116 1 5 JKBFMO CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OCc5ccccc5)cc4c3c(C)c21 ZINC000028226724 563058084 /nfs/dbraw/zinc/05/80/84/563058084.db2.gz HKOVEYITGDZXBW-UHFFFAOYSA-N 1 1 480.656 7.209 1 5 JKBFMO C[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1[N+](=O)[O-] ZINC000028640684 563072200 /nfs/dbraw/zinc/07/22/00/563072200.db2.gz LBPFDUWOEXLOIT-UHFFFAOYSA-N 1 1 474.557 6.316 1 5 JKBFMO COc1cc2cc(-c3ccc(C[N@H+](C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC ZINC000028710685 563076288 /nfs/dbraw/zinc/07/62/88/563076288.db2.gz YNJVJLWDZRPHHU-UHFFFAOYSA-N 1 1 460.486 5.017 1 5 JKBFMO COc1cc2cc(-c3ccc(C[N@@H+](C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC ZINC000028710685 563076289 /nfs/dbraw/zinc/07/62/89/563076289.db2.gz YNJVJLWDZRPHHU-UHFFFAOYSA-N 1 1 460.486 5.017 1 5 JKBFMO COc1cc2cc(-c3ccc(C[N@@H+](C)Cc4cccc([N+](=O)[O-])c4)cc3)c(=O)oc2cc1OC ZINC000028710686 563076300 /nfs/dbraw/zinc/07/63/00/563076300.db2.gz QKFXUJGKQVMLDB-UHFFFAOYSA-N 1 1 460.486 5.017 1 5 JKBFMO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@@H+](CCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049068734 563200993 /nfs/dbraw/zinc/20/09/93/563200993.db2.gz UGHAASOWTMWNED-UHFFFAOYSA-N 1 1 492.384 5.213 1 5 JKBFMO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@H+](CCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049068734 563200994 /nfs/dbraw/zinc/20/09/94/563200994.db2.gz UGHAASOWTMWNED-UHFFFAOYSA-N 1 1 492.384 5.213 1 5 JKBFMO C[N@H+](C/C=C/c1ccccc1)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000049807683 563204232 /nfs/dbraw/zinc/20/42/32/563204232.db2.gz SCZILKACWIIQAM-LFIBNONCSA-N 1 1 484.600 6.339 1 5 JKBFMO O=[N+]([O-])c1cccc(-c2cc(CCCC[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1 ZINC000013441328 562963303 /nfs/dbraw/zinc/96/33/03/562963303.db2.gz XPFGMUGGXJNCTR-UHFFFAOYSA-N 1 1 496.611 5.980 1 5 JKBFMO C[N@@H+](CCCCCCCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Cc1ccccc1 ZINC000013603186 562978473 /nfs/dbraw/zinc/97/84/73/562978473.db2.gz RWRAXRAZYXBTNI-UHFFFAOYSA-N 1 1 469.629 6.296 1 5 JKBFMO C[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccc(Cl)cc1 ZINC000028640401 563072218 /nfs/dbraw/zinc/07/22/18/563072218.db2.gz MPTMPRNBEUZKIR-UHFFFAOYSA-N 1 1 464.005 7.061 1 5 JKBFMO C[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(Cl)c1 ZINC000028640395 563072220 /nfs/dbraw/zinc/07/22/20/563072220.db2.gz QWWJOLBHYPHYJX-UHFFFAOYSA-N 1 1 464.005 7.061 1 5 JKBFMO COc1ccc(OC)c(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000028640899 563072295 /nfs/dbraw/zinc/07/22/95/563072295.db2.gz ZRUXMMSRIDNTPQ-UHFFFAOYSA-N 1 1 489.612 6.425 1 5 JKBFMO C[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1Cl ZINC000028642372 563072825 /nfs/dbraw/zinc/07/28/25/563072825.db2.gz NJRCNEPTYFJBHQ-UHFFFAOYSA-N 1 1 464.005 7.061 1 5 JKBFMO c1ccc2c(c1)ccc1c(CN3C[C@H]4CC[C@@H](C3)[N@@H+]4Cc3cccc4c5ccccc5ccc34)cccc21 ZINC000028707596 563075627 /nfs/dbraw/zinc/07/56/27/563075627.db2.gz LWQZEQAHVYKQRP-RNPORBBMSA-N 1 1 492.666 8.148 1 5 JKBFMO c1ccc2c(c1)ccc1c(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3cccc5c6ccccc6ccc35)C4)cccc21 ZINC000028707596 563075628 /nfs/dbraw/zinc/07/56/28/563075628.db2.gz LWQZEQAHVYKQRP-RNPORBBMSA-N 1 1 492.666 8.148 1 5 JKBFMO c1ccc2c(c1)ccc1c(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3cccc5c6ccccc6ccc35)C4)cccc21 ZINC000028707596 563075629 /nfs/dbraw/zinc/07/56/29/563075629.db2.gz LWQZEQAHVYKQRP-RNPORBBMSA-N 1 1 492.666 8.148 1 5 JKBFMO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000029479763 563105199 /nfs/dbraw/zinc/10/51/99/563105199.db2.gz REPLDDGMOISVCL-AREMUKBSSA-N 1 1 474.605 6.494 1 5 JKBFMO COc1ccc2c(C[N@H+]3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)cc3cc4c(cc3c2c1)OCO4 ZINC000043077290 563166820 /nfs/dbraw/zinc/16/68/20/563166820.db2.gz MYPJNZRDBUGAJO-SFHVURJKSA-N 1 1 478.589 5.467 1 5 JKBFMO CN1c2ccc(OC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2[C@]2(C)CC[N@H+](CCc3ccccc3)[C@H]12 ZINC000049089427 563201933 /nfs/dbraw/zinc/20/19/33/563201933.db2.gz VOSDFYYUBRRDPZ-BDYUSTAISA-N 1 1 472.545 5.188 1 5 JKBFMO C[N+](C)(C)[C@H]1Oc2c(cc3ccnc4cc[nH]c2c34)O[C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000205429716 717159711 /nfs/dbraw/zinc/15/97/11/717159711.db2.gz JMYHWMDDEZDVEJ-VWNXMTODSA-N 1 1 478.370 5.505 1 5 JKBFMO CCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000013781328 562992138 /nfs/dbraw/zinc/99/21/38/562992138.db2.gz ZYNRLEQFTJNNFH-UHFFFAOYSA-N 1 1 489.572 5.131 1 5 JKBFMO CCC[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NC)c1 ZINC000013781337 562992188 /nfs/dbraw/zinc/99/21/88/562992188.db2.gz LGGHQISBZXMDCF-UHFFFAOYSA-N 1 1 474.557 5.346 1 5 JKBFMO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCC[N@@H+]2C)c1 ZINC000026577342 563030800 /nfs/dbraw/zinc/03/08/00/563030800.db2.gz WCHAXXSYDDEDIK-GOSISDBHSA-N 1 1 469.969 5.627 1 5 JKBFMO CC(=O)N1c2ccccc2S[C@@H]1c1cc([N+](=O)[O-])ccc1OCCCC[N@H+](C)C1CCCCC1 ZINC000028008088 563054661 /nfs/dbraw/zinc/05/46/61/563054661.db2.gz GPOKYYLVAGOZAD-AREMUKBSSA-N 1 1 483.634 6.176 1 5 JKBFMO CCNC(=O)c1ccc(C(c2ccc([N+](=O)[O-])cc2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028456016 563064084 /nfs/dbraw/zinc/06/40/84/563064084.db2.gz QVBAYKRYPXSOOL-WMPKNSHKSA-N 1 1 471.557 5.566 1 5 JKBFMO COc1ccc2c(c1)oc1cc(OCCCCCCC[N@@H+](C)Cc3ccccc3)ccc1c2=O ZINC000028641636 563072715 /nfs/dbraw/zinc/07/27/15/563072715.db2.gz OTZUHGHWYCAPIJ-UHFFFAOYSA-N 1 1 459.586 6.416 1 5 JKBFMO OC[C@@H]1CCCC[N@H+]1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3 ZINC000028706267 563075477 /nfs/dbraw/zinc/07/54/77/563075477.db2.gz GHTWIBURNOWYAE-QHCPKHFHSA-N 1 1 455.554 5.648 1 5 JKBFMO CC[N@H+]1CCC[C@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000029204187 563098295 /nfs/dbraw/zinc/09/82/95/563098295.db2.gz ZVPRKSNMIAEGIR-AWEZNQCLSA-N 1 1 461.353 5.485 1 5 JKBFMO CC[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040913363 563154917 /nfs/dbraw/zinc/15/49/17/563154917.db2.gz ZPZOBQGQLRJMNP-UHFFFAOYSA-N 1 1 498.627 5.158 1 5 JKBFMO COc1ccc2c(C[N@H+]3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc3cc4c(cc3c2c1)OCO4 ZINC000043077299 563166786 /nfs/dbraw/zinc/16/67/86/563166786.db2.gz VGZVXNFVKNUTSN-IBGZPJMESA-N 1 1 464.562 5.219 1 5 JKBFMO COc1c(OCCC[NH+](C)C)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000053297558 563205682 /nfs/dbraw/zinc/20/56/82/563205682.db2.gz JRIKCXKIUIWTTM-UHFFFAOYSA-N 1 1 495.616 5.714 1 5 JKBFMO CCC[N@@H+](CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1)[C@H]1CCc2c(O)cccc2C1 ZINC000013446574 562964264 /nfs/dbraw/zinc/96/42/64/562964264.db2.gz GAJLCVIQCPUCOK-NRFANRHFSA-N 1 1 487.560 5.392 1 5 JKBFMO Cc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603154 562978445 /nfs/dbraw/zinc/97/84/45/562978445.db2.gz FOSQCAJBNHPMCK-UHFFFAOYSA-N 1 1 491.591 5.753 1 5 JKBFMO CCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781325 562992161 /nfs/dbraw/zinc/99/21/61/562992161.db2.gz XXYOHHNGEKCFAK-UHFFFAOYSA-N 1 1 488.584 5.736 1 5 JKBFMO CC[N@@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027331881 563043231 /nfs/dbraw/zinc/04/32/31/563043231.db2.gz YUAWUNMKPARPJD-VZYCLNPTSA-N 1 1 494.595 5.086 1 5 JKBFMO CCN(CC)CC/[NH+]=c1\cc2n(-c3ccc(C)cc3)c3ccccc3nc-2cc1Nc1ccc(C)cc1 ZINC000027651284 563048628 /nfs/dbraw/zinc/04/86/28/563048628.db2.gz FLHOEGKUTCJNOO-PJJLUWSFSA-N 1 1 489.667 6.733 1 5 JKBFMO CCN1CCC[C@@H]1C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027653104 563048839 /nfs/dbraw/zinc/04/88/39/563048839.db2.gz DZFVFGGZJZYPHO-CMGJMWEPSA-N 1 1 473.624 6.259 1 5 JKBFMO C[N@@H+](CCCCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641281 563072407 /nfs/dbraw/zinc/07/24/07/563072407.db2.gz YOTLTNQICYMZSI-UHFFFAOYSA-N 1 1 471.641 7.578 1 5 in-vivo JKBFMO COc1ccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)cc1 ZINC000028642204 563072797 /nfs/dbraw/zinc/07/27/97/563072797.db2.gz LARYSHBOMUVFBF-UHFFFAOYSA-N 1 1 459.586 6.416 1 5 JKBFMO CC[N@H+]1CCC[C@@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000029204181 563098283 /nfs/dbraw/zinc/09/82/83/563098283.db2.gz ZVPRKSNMIAEGIR-CQSZACIVSA-N 1 1 461.353 5.485 1 5 JKBFMO O=C(Oc1ccccc1-c1[nH+]c2ccccn2c1NC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000034806577 563116503 /nfs/dbraw/zinc/11/65/03/563116503.db2.gz IESFNYYEKUCHET-UHFFFAOYSA-N 1 1 490.947 6.527 1 5 JKBFMO COc1ccc2c(C[N@H+]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)cc3cc4c(cc3c2c1)OCO4 ZINC000043077293 563166799 /nfs/dbraw/zinc/16/67/99/563166799.db2.gz MYPJNZRDBUGAJO-GOSISDBHSA-N 1 1 478.589 5.467 1 5 JKBFMO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCC[N@H+]1CCc2ccccc2C1 ZINC000045354267 563192174 /nfs/dbraw/zinc/19/21/74/563192174.db2.gz PXZUQXFVPKNWKH-UHFFFAOYSA-N 1 1 470.573 5.752 1 5 JKBFMO O=C(NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000061921155 563210926 /nfs/dbraw/zinc/21/09/26/563210926.db2.gz ZVHRDEKUZOCCFI-MUAVYFROSA-N 1 1 493.563 5.962 3 5 JKBFMO C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1 ZINC000073292423 717134398 /nfs/dbraw/zinc/13/43/98/717134398.db2.gz VCNWWPPKTLBCIZ-JGQZTWHJSA-N 1 1 487.322 7.321 1 5 JKBFMO CCC[N@@H+](CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1)[C@@H]1CCc2c(O)cccc2C1 ZINC000013446571 562964177 /nfs/dbraw/zinc/96/41/77/562964177.db2.gz GAJLCVIQCPUCOK-OAQYLSRUSA-N 1 1 487.560 5.392 1 5 JKBFMO CC[N@@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1 ZINC000013603164 562978462 /nfs/dbraw/zinc/97/84/62/562978462.db2.gz XVRSAAPBHXCNGS-UHFFFAOYSA-N 1 1 491.591 5.835 1 5 JKBFMO CCN1CCC[C@H]1C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027653107 563048804 /nfs/dbraw/zinc/04/88/04/563048804.db2.gz DZFVFGGZJZYPHO-PVLKXOFFSA-N 1 1 473.624 6.259 1 5 JKBFMO CC[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1OC ZINC000028641087 563072442 /nfs/dbraw/zinc/07/24/42/563072442.db2.gz APQVLCHKJANNBN-UHFFFAOYSA-N 1 1 473.613 6.806 1 5 JKBFMO COc1cc2cc(-c3ccc(C[N@@H+](C)Cc4ccc([N+](=O)[O-])cc4)cc3)c(=O)oc2cc1OC ZINC000028710687 563076293 /nfs/dbraw/zinc/07/62/93/563076293.db2.gz LVQGJNIUNMKESA-UHFFFAOYSA-N 1 1 460.486 5.017 1 5 JKBFMO O=c1c2ccccc2n(CCCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc12 ZINC000040848297 563149606 /nfs/dbraw/zinc/14/96/06/563149606.db2.gz IGIPNSFQYHDERB-JLHYYAGUSA-N 1 1 451.614 5.266 1 5 JKBFMO [O-][N@@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000299806924 717180422 /nfs/dbraw/zinc/18/04/22/717180422.db2.gz JETHRNCQQWIYDV-UQHGTXTASA-N 1 1 478.718 5.463 1 5 JKBFMO C[N@@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(F)cc1 ZINC000013603169 562978435 /nfs/dbraw/zinc/97/84/35/562978435.db2.gz FAXSWSFSYAJEAT-UHFFFAOYSA-N 1 1 495.554 5.584 1 5 JKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781322 562992167 /nfs/dbraw/zinc/99/21/67/562992167.db2.gz YVQQQWJNOUYSPP-UHFFFAOYSA-N 1 1 474.557 5.346 1 5 JKBFMO CCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781324 562992183 /nfs/dbraw/zinc/99/21/83/562992183.db2.gz LMCMDUCNDONQKJ-UHFFFAOYSA-N 1 1 474.557 5.346 1 5 JKBFMO CCN(CC)CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccc(Cl)cc3nc-2cc1Nc1ccccc1 ZINC000027644419 563048234 /nfs/dbraw/zinc/04/82/34/563048234.db2.gz QGSSUWXJHCSXKR-WGPBWIAQSA-N 1 1 496.058 6.770 1 5 JKBFMO CC(=O)N1c2ccccc2S[C@H]1c1cc([N+](=O)[O-])ccc1OCCCC[N@H+](C)C1CCCCC1 ZINC000028008085 563054739 /nfs/dbraw/zinc/05/47/39/563054739.db2.gz GPOKYYLVAGOZAD-SANMLTNESA-N 1 1 483.634 6.176 1 5 JKBFMO C[N@@H+](CCCCCCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641441 563072575 /nfs/dbraw/zinc/07/25/75/563072575.db2.gz JLVUWPGHBWDHKA-UHFFFAOYSA-N 1 1 499.695 8.358 1 5 in-vivo JKBFMO COc1ccccc1C[N@@H+](C)CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O ZINC000028642018 563072691 /nfs/dbraw/zinc/07/26/91/563072691.db2.gz HCYIWPLGUFGDSL-UHFFFAOYSA-N 1 1 459.586 6.416 1 5 JKBFMO CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)[nH+]c2ccccn21 ZINC000035191003 563119304 /nfs/dbraw/zinc/11/93/04/563119304.db2.gz RVVIXDJHAIBRGQ-UHFFFAOYSA-N 1 1 486.572 6.755 1 5 JKBFMO C[C@H]1CCCC[N@H+]1CCCN(Cc1c2ccccc2cc2ccccc21)C(=O)c1ccccc1Cl ZINC000045316884 563187519 /nfs/dbraw/zinc/18/75/19/563187519.db2.gz YFWMUTJNTUPSOG-QHCPKHFHSA-N 1 1 485.071 7.553 1 5 JKBFMO C[C@@H]1CCCC[N@H+]1CCCN(Cc1c2ccccc2cc2ccccc21)C(=O)c1ccccc1Cl ZINC000045316880 563187526 /nfs/dbraw/zinc/18/75/26/563187526.db2.gz YFWMUTJNTUPSOG-HSZRJFAPSA-N 1 1 485.071 7.553 1 5 JKBFMO COc1cccc(/C=C/C[NH+]2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-] ZINC000001996701 562924249 /nfs/dbraw/zinc/92/42/49/562924249.db2.gz HLPYTHVNPSSCNQ-YRNVUSSQSA-N 1 1 464.565 6.698 1 5 JKBFMO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013737281 562986118 /nfs/dbraw/zinc/98/61/18/562986118.db2.gz REPLDDGMOISVCL-SANMLTNESA-N 1 1 474.605 6.494 1 5 JKBFMO CNC(=O)Oc1cccc(C[N@@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000013781339 562992145 /nfs/dbraw/zinc/99/21/45/562992145.db2.gz ZYUCOMLJCQLLSP-UHFFFAOYSA-N 1 1 474.557 5.344 1 5 JKBFMO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCC[N@@H+]2C)c1 ZINC000026577343 563030769 /nfs/dbraw/zinc/03/07/69/563030769.db2.gz WCHAXXSYDDEDIK-SFHVURJKSA-N 1 1 469.969 5.627 1 5 JKBFMO C[N@@H+](CCCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641272 563072365 /nfs/dbraw/zinc/07/23/65/563072365.db2.gz QDYNPKJXQNLYFL-UHFFFAOYSA-N 1 1 457.614 7.188 1 5 in-vivo JKBFMO C[N@@H+](CCCCCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641283 563072395 /nfs/dbraw/zinc/07/23/95/563072395.db2.gz GQHNOERJFAPKTD-UHFFFAOYSA-N 1 1 485.668 7.968 1 5 in-vivo JKBFMO COc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000028642197 563072892 /nfs/dbraw/zinc/07/28/92/563072892.db2.gz BNLAZRSQWDVIQK-UHFFFAOYSA-N 1 1 459.586 6.416 1 5 JKBFMO C[N@H+](C/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000049808321 563204328 /nfs/dbraw/zinc/20/43/28/563204328.db2.gz OMURGMBDTMHKIB-MDWZMJQESA-N 1 1 486.572 5.185 1 5 JKBFMO [O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000032296548 717120443 /nfs/dbraw/zinc/12/04/43/717120443.db2.gz JETHRNCQQWIYDV-RAQLLFMBSA-N 1 1 478.718 5.463 1 5 JKBFMO C[N@@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1 ZINC000013603159 562978489 /nfs/dbraw/zinc/97/84/89/562978489.db2.gz JRSCZVLXYATRAH-UHFFFAOYSA-N 1 1 477.564 5.444 1 5 JKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864706 563004028 /nfs/dbraw/zinc/00/40/28/563004028.db2.gz ZCJVEAQKQPJJOE-UHFFFAOYSA-N 1 1 488.584 5.736 1 5 JKBFMO COc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1OC ZINC000028640897 563072278 /nfs/dbraw/zinc/07/22/78/563072278.db2.gz JOXSKBDBLVTCPF-UHFFFAOYSA-N 1 1 489.612 6.425 1 5 JKBFMO COc1cc2oc3cc(OCCCCCCC[N@@H+](C)Cc4ccccc4)ccc3c(=O)c2cc1OC ZINC000028641823 563072644 /nfs/dbraw/zinc/07/26/44/563072644.db2.gz YXLAGEWUVMLQRD-UHFFFAOYSA-N 1 1 489.612 6.425 1 5 JKBFMO O=[N+]([O-])c1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3nccs3)n2)c(C(F)(F)F)c1 ZINC000040849047 563149768 /nfs/dbraw/zinc/14/97/68/563149768.db2.gz ZFEMAMXZWPKCTM-UHFFFAOYSA-N 1 1 458.425 5.012 1 5 JKBFMO O=C(NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000061921154 563210955 /nfs/dbraw/zinc/21/09/55/563210955.db2.gz UVYWIJCABZPOPM-ABYGYWHVSA-N 1 1 493.563 5.962 3 5 JKBFMO