smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000010021917 555597662 /nfs/dbraw/zinc/59/76/62/555597662.db2.gz CQVOEWUOQJOJJR-QGZVFWFLSA-N 1 0 485.559 1.394 50 5 JDBARO CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000020111268 555647776 /nfs/dbraw/zinc/64/77/76/555647776.db2.gz KOOCUIVPYQKONI-MSOLQXFVSA-N 1 0 493.520 1.455 50 5 JDBARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nn2)CC1 ZINC000015391635 555903203 /nfs/dbraw/zinc/90/32/03/555903203.db2.gz ROBFXLPMPMUTGC-UHFFFAOYSA-N 1 0 461.548 1.038 50 5 JDBARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1 ZINC000015391633 555903371 /nfs/dbraw/zinc/90/33/71/555903371.db2.gz ZBKRGMJZSBGCMW-UHFFFAOYSA-N 1 0 461.548 1.038 50 5 JDBARO Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000015671306 555928270 /nfs/dbraw/zinc/92/82/70/555928270.db2.gz WFWLXRCJSMDXCZ-UHFFFAOYSA-N 1 0 462.532 1.349 50 5 JDBARO Nc1cc(N)[nH+]c(SCC(=O)Nc2nc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)n1 ZINC000035269478 569679166 /nfs/dbraw/zinc/67/91/66/569679166.db2.gz VADYKZCGWRNGJF-UHFFFAOYSA-N 1 0 467.514 1.569 50 5 JDBARO O=C(NCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035894838 569723136 /nfs/dbraw/zinc/72/31/36/569723136.db2.gz DOIQQBZLTOTDEY-FYYLOGMGSA-N 1 0 457.575 1.649 50 5 JDBARO O=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035894836 569723190 /nfs/dbraw/zinc/72/31/90/569723190.db2.gz DOIQQBZLTOTDEY-JTHBVZDNSA-N 1 0 457.575 1.649 50 5 JDBARO O=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035894840 569723248 /nfs/dbraw/zinc/72/32/48/569723248.db2.gz DOIQQBZLTOTDEY-GMAHTHKFSA-N 1 0 457.575 1.649 50 5 JDBARO O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1)N1CCN(c2ncccn2)CC1 ZINC000020941196 195255591 /nfs/dbraw/zinc/25/55/91/195255591.db2.gz VXDRKKRZWACGBT-UHFFFAOYSA-N 1 0 462.514 2.000 50 5 JDBARO CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000009130557 554930336 /nfs/dbraw/zinc/93/03/36/554930336.db2.gz NPHMBLQOWYMFTC-UHFFFAOYSA-N 1 0 475.571 1.964 50 5 JDBARO CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000010021916 555597649 /nfs/dbraw/zinc/59/76/49/555597649.db2.gz CQVOEWUOQJOJJR-KRWDZBQOSA-N 1 0 485.559 1.394 50 5 JDBARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)CC1 ZINC000015391638 555903279 /nfs/dbraw/zinc/90/32/79/555903279.db2.gz AKLJDLPJLRMOMW-UHFFFAOYSA-N 1 0 475.575 1.346 50 5 JDBARO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccsc3)[NH+](C)C)CC2)cc1[N+](=O)[O-] ZINC000032803438 556497749 /nfs/dbraw/zinc/49/77/49/556497749.db2.gz OUNALVNHWBPWPK-GOSISDBHSA-N 1 0 497.599 1.984 50 5 JDBARO CC[NH+](CC)CCn1cc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cn1 ZINC000040155578 569820777 /nfs/dbraw/zinc/82/07/77/569820777.db2.gz MSALBUSCCVKLDC-UHFFFAOYSA-N 1 0 452.537 1.898 50 5 JDBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-] ZINC000104089718 569840683 /nfs/dbraw/zinc/84/06/83/569840683.db2.gz MBEVKLJAOHQIFH-VYBLRCALSA-N 1 0 493.476 1.102 50 5 JDBARO CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1 ZINC000043277622 522254355 /nfs/dbraw/zinc/25/43/55/522254355.db2.gz CDIVLVWDTQJUAC-UHFFFAOYSA-O 1 0 474.585 1.665 50 5 in-vitro JDBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000628981 553716441 /nfs/dbraw/zinc/71/64/41/553716441.db2.gz ISDGPWYUTXLTEH-OAQYLSRUSA-N 1 0 458.515 1.793 50 5 JDBARO COc1ccccc1N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000009119823 554911566 /nfs/dbraw/zinc/91/15/66/554911566.db2.gz BZIUGDSUQUQTHY-UHFFFAOYSA-N 1 0 463.560 1.770 50 5 JDBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@H](O)C[N@@H+](CCO)Cc1ccccc1 ZINC000009550274 555348763 /nfs/dbraw/zinc/34/87/63/555348763.db2.gz YZHVUMWALPIBOQ-LJQANCHMSA-N 1 0 479.555 1.614 50 5 JDBARO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000019931811 555549375 /nfs/dbraw/zinc/54/93/75/555549375.db2.gz YPKAFVXLYXTZST-HXUWFJFHSA-N 1 0 463.494 1.879 50 5 JDBARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1[N+](=O)[O-] ZINC000016013234 556112362 /nfs/dbraw/zinc/11/23/62/556112362.db2.gz RSLWBISIEDBBKM-HZNUMKHLSA-N 1 0 463.450 1.094 50 5 JDBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-] ZINC000016033847 556118069 /nfs/dbraw/zinc/11/80/69/556118069.db2.gz MBEVKLJAOHQIFH-OJHRKZRYSA-N 1 0 493.476 1.102 50 5 JDBARO CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000055496540 569591995 /nfs/dbraw/zinc/59/19/95/569591995.db2.gz IEGDJADVHQMQBB-UHFFFAOYSA-N 1 0 459.572 1.999 50 5 JDBARO COc1ccccc1C[NH2+]C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000040459281 569829513 /nfs/dbraw/zinc/82/95/13/569829513.db2.gz BPAIYUVFXUHVBR-KRWDZBQOSA-N 1 0 465.528 1.917 50 5 JDBARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000253487868 570099978 /nfs/dbraw/zinc/09/99/78/570099978.db2.gz SDBUTYOFVWEMJA-LCRZVWJLSA-N 1 0 497.895 1.747 50 5 JDBARO Cc1ccc(CN(CC[NH+](C)C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])o1 ZINC000048312425 524405078 /nfs/dbraw/zinc/40/50/78/524405078.db2.gz LBUXCWMUNURDCD-UHFFFAOYSA-N 1 0 474.561 1.499 50 5 JDBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)C[N@@H+](CCO)Cc1ccccc1 ZINC000009550271 555348687 /nfs/dbraw/zinc/34/86/87/555348687.db2.gz YZHVUMWALPIBOQ-IBGZPJMESA-N 1 0 479.555 1.614 50 5 JDBARO Nc1cc(N)[nH+]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 ZINC000019957160 555572005 /nfs/dbraw/zinc/57/20/05/555572005.db2.gz YUGFPACWSALCPH-UHFFFAOYSA-N 1 0 467.514 1.569 50 5 JDBARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000020533533 555804915 /nfs/dbraw/zinc/80/49/15/555804915.db2.gz SDBUTYOFVWEMJA-XITLKHQFSA-N 1 0 497.895 1.747 50 5 JDBARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000016013247 556112429 /nfs/dbraw/zinc/11/24/29/556112429.db2.gz SDBUTYOFVWEMJA-VGHKVXAASA-N 1 0 497.895 1.747 50 5 JDBARO COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)ccc1OC ZINC000040010837 563136899 /nfs/dbraw/zinc/13/68/99/563136899.db2.gz FUEDRGBQSWPXMY-UHFFFAOYSA-N 1 0 464.500 1.800 50 5 JDBARO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000035851800 569716578 /nfs/dbraw/zinc/71/65/78/569716578.db2.gz YPKAFVXLYXTZST-FQEVSTJZSA-N 1 0 463.494 1.879 50 5 JDBARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccccc3NC2=O)cc1[N+](=O)[O-] ZINC000035855663 569717000 /nfs/dbraw/zinc/71/70/00/569717000.db2.gz RSLWBISIEDBBKM-NSNOHRKYSA-N 1 0 463.450 1.094 50 5 JDBARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000101469727 569798877 /nfs/dbraw/zinc/79/88/77/569798877.db2.gz VDFIIECVPPYFGS-UHFFFAOYSA-N 1 0 450.408 1.357 50 5 JDBARO COc1ccccc1C[NH2+]C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000040459283 569829543 /nfs/dbraw/zinc/82/95/43/569829543.db2.gz BPAIYUVFXUHVBR-QGZVFWFLSA-N 1 0 465.528 1.917 50 5 JDBARO Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)[NH2+][C@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000106021201 569853642 /nfs/dbraw/zinc/85/36/42/569853642.db2.gz RSLWBISIEDBBKM-LEWJJULVSA-N 1 0 463.450 1.094 50 5 JDBARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000229614490 570040739 /nfs/dbraw/zinc/04/07/39/570040739.db2.gz SDBUTYOFVWEMJA-GCUZGZFTSA-N 1 0 497.895 1.747 50 5 JDBARO COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)[NH2+][C@]4(c5ccccc5NC4=O)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248106916 570074095 /nfs/dbraw/zinc/07/40/95/570074095.db2.gz MBEVKLJAOHQIFH-ADPCTKTASA-N 1 0 493.476 1.102 50 5 JDBARO COc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000012643857 195072979 /nfs/dbraw/zinc/07/29/79/195072979.db2.gz IFWPVKWPIVHVED-UHFFFAOYSA-N 1 0 479.544 1.570 50 5 JDBARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000020533532 555804944 /nfs/dbraw/zinc/80/49/44/555804944.db2.gz SDBUTYOFVWEMJA-XQNUDUSMSA-N 1 0 497.895 1.747 50 5 JDBARO CC(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C(C)C)C(C)C)cc2[N+](=O)[O-])CC1 ZINC000008687829 562953617 /nfs/dbraw/zinc/95/36/17/562953617.db2.gz VTSSWWZCXDPWCH-UHFFFAOYSA-N 1 0 455.581 1.660 50 5 JDBARO COc1cc(OC)cc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)c1 ZINC000100210046 569755428 /nfs/dbraw/zinc/75/54/28/569755428.db2.gz MQMDNNXPZYIWRQ-IBGZPJMESA-N 1 0 455.471 1.898 50 5 JDBARO C[N@@H+]1CCCN(C(=O)c2ccccc2NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 ZINC000058134593 195365450 /nfs/dbraw/zinc/36/54/50/195365450.db2.gz GGADYZMNSKHQJR-UHFFFAOYSA-N 1 0 467.482 1.737 50 5 JDBARO COCCCn1c(=N)c(C(=O)NCC[NH+]2CCCCC2)cc2c1nc1c(C)cccn1c2=O ZINC000002408163 554189994 /nfs/dbraw/zinc/18/99/94/554189994.db2.gz OWOCXNUQAPXUCQ-UHFFFAOYSA-N 1 0 452.559 1.689 50 5 JDBARO CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nn2)CC1 ZINC000015391652 555903325 /nfs/dbraw/zinc/90/33/25/555903325.db2.gz WHMCRKGGLDDNHC-UHFFFAOYSA-N 1 0 470.490 1.397 50 5 JDBARO Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cc1 ZINC000008692891 562954383 /nfs/dbraw/zinc/95/43/83/562954383.db2.gz CBBGUETWGGRLRT-UHFFFAOYSA-N 1 0 463.545 1.870 50 5 JDBARO O=C(NCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035894842 569723180 /nfs/dbraw/zinc/72/31/80/569723180.db2.gz DOIQQBZLTOTDEY-GGAORHGYSA-N 1 0 457.575 1.649 50 5 JDBARO Cc1ccc2c(c1)c(=O)n(-c1cccc([N+](=O)[O-])c1)c(=O)n2CC(=O)NCC[NH+]1CCCC1 ZINC000096318078 130063142 /nfs/dbraw/zinc/06/31/42/130063142.db2.gz UZIASFATCKSKKB-UHFFFAOYSA-N 1 0 451.483 1.581 50 5 JDBARO COc1cc(OC)cc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)c1 ZINC000018217947 522860553 /nfs/dbraw/zinc/86/05/53/522860553.db2.gz MQMDNNXPZYIWRQ-LJQANCHMSA-N 1 0 455.471 1.898 50 5 JDBARO C[NH+](C)CCNC(=O)CN1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc32)CC1 ZINC000013628253 555540234 /nfs/dbraw/zinc/54/02/34/555540234.db2.gz MZAGVMMLTGIYGP-UHFFFAOYSA-N 1 0 466.538 1.147 50 5 JDBARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000016013245 556112369 /nfs/dbraw/zinc/11/23/69/556112369.db2.gz SDBUTYOFVWEMJA-SAQZZPNQSA-N 1 0 497.895 1.747 50 5 JDBARO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008687826 562953607 /nfs/dbraw/zinc/95/36/07/562953607.db2.gz PBDMGERAAPHJJC-UHFFFAOYSA-N 1 0 451.524 1.900 50 5 JDBARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000229987312 570043256 /nfs/dbraw/zinc/04/32/56/570043256.db2.gz SDBUTYOFVWEMJA-CXIOKZBNSA-N 1 0 497.895 1.747 50 5 JDBARO COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)[NH2+][C@@]4(c5ccccc5NC4=O)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248106955 570074135 /nfs/dbraw/zinc/07/41/35/570074135.db2.gz MBEVKLJAOHQIFH-XBZSQVPCSA-N 1 0 493.476 1.102 50 5 JDBARO O=C(Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(Cl)cc21)NCC[NH+]1CCCC1 ZINC000096317834 130062399 /nfs/dbraw/zinc/06/23/99/130062399.db2.gz ABYASLACMJENBP-UHFFFAOYSA-N 1 0 471.901 1.926 50 5 JDBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000628984 553716497 /nfs/dbraw/zinc/71/64/97/553716497.db2.gz ISDGPWYUTXLTEH-NRFANRHFSA-N 1 0 458.515 1.793 50 5 JDBARO CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000002139056 554063508 /nfs/dbraw/zinc/06/35/08/554063508.db2.gz KOOCUIVPYQKONI-ZWKOTPCHSA-N 1 0 493.520 1.455 50 5 biogenic JDBARO CCOC(=O)c1ccc(-n2c(CN3CC[NH+](CCO)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000013574096 555512700 /nfs/dbraw/zinc/51/27/00/555512700.db2.gz LAAZOGLWXIXKOW-UHFFFAOYSA-N 1 0 481.509 1.581 50 5 JDBARO COc1ccc(-n2c(CN3CC[NH+](CCO)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000020155017 555675044 /nfs/dbraw/zinc/67/50/44/555675044.db2.gz SBMSMIAFQSRSEJ-UHFFFAOYSA-N 1 0 469.498 1.421 50 5 JDBARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)nn2)CC1 ZINC000015391637 555903252 /nfs/dbraw/zinc/90/32/52/555903252.db2.gz PVNHYFWPFABJRB-UHFFFAOYSA-N 1 0 475.575 1.346 50 5 JDBARO CC1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)C[NH+](C)C)CC3)c([N+](=O)[O-])c2)CC1 ZINC000032777844 556492649 /nfs/dbraw/zinc/49/26/49/556492649.db2.gz HXMZMHOYUSQPSS-UHFFFAOYSA-N 1 0 453.565 1.226 50 5 JDBARO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3ccsc3)[NH+](C)C)CC2)cc1[N+](=O)[O-] ZINC000032803440 556497710 /nfs/dbraw/zinc/49/77/10/556497710.db2.gz OUNALVNHWBPWPK-SFHVURJKSA-N 1 0 497.599 1.984 50 5 JDBARO Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)[NH2+][C@@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000106021196 569853679 /nfs/dbraw/zinc/85/36/79/569853679.db2.gz RSLWBISIEDBBKM-LONFEIEESA-N 1 0 463.450 1.094 50 5 JDBARO