smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000102522986 130175247 /nfs/dbraw/zinc/17/52/47/130175247.db2.gz FDRMGJGKJQYRNA-ZHHPLPSFSA-N 1 0 462.525 3.693 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102883134 130362686 /nfs/dbraw/zinc/36/26/86/130362686.db2.gz WTVQZBJXILTTNS-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102882969 130362694 /nfs/dbraw/zinc/36/26/94/130362694.db2.gz ZNBQGVONRCCRPN-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102887962 130369192 /nfs/dbraw/zinc/36/91/92/130369192.db2.gz QGQGSBBLNDBQKI-SBXHHDGASA-N 1 0 482.577 3.953 50 30 JHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035872011 518931311 /nfs/dbraw/zinc/93/13/11/518931311.db2.gz CTNWCIPAOXYXMJ-JTHBVZDNSA-N 1 0 459.512 3.750 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309557 518980654 /nfs/dbraw/zinc/98/06/54/518980654.db2.gz BKGAFTQCMHUECS-WIOPSUGQSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009179076 519010866 /nfs/dbraw/zinc/01/08/66/519010866.db2.gz HUTQADDRVCTMBG-AYWGPLOBSA-N 1 0 450.535 3.633 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000020393255 519020553 /nfs/dbraw/zinc/02/05/53/519020553.db2.gz LXLBQBLIAGATLY-QHCPKHFHSA-N 1 0 450.535 3.877 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc(F)c1 ZINC000009065211 520596088 /nfs/dbraw/zinc/59/60/88/520596088.db2.gz OVNCUYXBSAEYBG-COUQNMRISA-N 1 0 464.541 3.935 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016735220 520600113 /nfs/dbraw/zinc/60/01/13/520600113.db2.gz LDNCEMLGJBEJAO-OAQYLSRUSA-N 1 0 454.523 3.685 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020391348 520600906 /nfs/dbraw/zinc/60/09/06/520600906.db2.gz VBHIKQDPFLMKEC-QHCPKHFHSA-N 1 0 491.548 3.861 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CC[NH+](C)C ZINC000020437702 520601540 /nfs/dbraw/zinc/60/15/40/520601540.db2.gz BNIHQRUCTCTPCB-MUUNZHRXSA-N 1 0 487.556 3.874 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020230103 520602280 /nfs/dbraw/zinc/60/22/80/520602280.db2.gz BKQAMHJVGXVJKQ-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1 ZINC000009008793 520654406 /nfs/dbraw/zinc/65/44/06/520654406.db2.gz ULARRXBDNLETMU-LFVOPCPISA-N 1 0 458.356 3.608 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009313050 520654732 /nfs/dbraw/zinc/65/47/32/520654732.db2.gz GSUZVZBVUZUVNY-IYGWJSLMSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016806216 520656995 /nfs/dbraw/zinc/65/69/95/520656995.db2.gz WZRKAUJHNGBNBF-QFIPXVFZSA-N 1 0 483.521 3.532 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009328556 521755016 /nfs/dbraw/zinc/75/50/16/521755016.db2.gz YYPBJROCEHJCAM-IUKMQXEJSA-N 1 0 472.541 3.955 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009236403 524172906 /nfs/dbraw/zinc/17/29/06/524172906.db2.gz KYDRERRHEZWTRX-DEOSSOPVSA-N 1 0 474.561 3.719 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(F)c3)oc21 ZINC000009123626 524256296 /nfs/dbraw/zinc/25/62/96/524256296.db2.gz WJOCCLXSRKMLTO-JBCNATCCSA-N 1 0 452.482 3.954 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008836242 524909321 /nfs/dbraw/zinc/90/93/21/524909321.db2.gz RYHQPEFZYILDLY-AYWGPLOBSA-N 1 0 464.518 3.823 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000009358501 525390073 /nfs/dbraw/zinc/39/00/73/525390073.db2.gz RWDGWMUCKPDQMZ-DEOSSOPVSA-N 1 0 482.577 3.879 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368640 534968544 /nfs/dbraw/zinc/96/85/44/534968544.db2.gz WMKDJZSQJZQRCZ-CJJGVWJISA-N 1 0 491.632 3.924 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102498860 535417364 /nfs/dbraw/zinc/41/73/64/535417364.db2.gz SYVHUUSNVPDGHO-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102927390 535507780 /nfs/dbraw/zinc/50/77/80/535507780.db2.gz NDGOJODKFQKWKR-WZLGSTDNSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000102880655 535508763 /nfs/dbraw/zinc/50/87/63/535508763.db2.gz BYGUKXIGLQPPSI-NHFXJNLRSA-N 1 0 485.606 3.700 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)cc1 ZINC000102878111 535509672 /nfs/dbraw/zinc/50/96/72/535509672.db2.gz MFJMGZJVTDYQBJ-VAGBDARLSA-N 1 0 464.562 3.869 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000008818038 554701552 /nfs/dbraw/zinc/70/15/52/554701552.db2.gz AHUAFPVLXBJYHF-HSZRJFAPSA-N 1 0 489.532 3.619 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)c(C)c1 ZINC000008905401 554799914 /nfs/dbraw/zinc/79/99/14/554799914.db2.gz JJKYVQPXSBGUBO-QFIPXVFZSA-N 1 0 468.550 3.551 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000008987596 554850183 /nfs/dbraw/zinc/85/01/83/554850183.db2.gz ZMYSKYRBQJGODW-NRFANRHFSA-N 1 0 497.393 3.935 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451455 555400912 /nfs/dbraw/zinc/40/09/12/555400912.db2.gz KLOCFKFHQTZSJT-QHCPKHFHSA-N 1 0 451.567 3.955 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019883252 555527704 /nfs/dbraw/zinc/52/77/04/555527704.db2.gz XYEFOOGIYMLYQF-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928714 555544274 /nfs/dbraw/zinc/54/42/74/555544274.db2.gz QVHDIYOZVFLCGS-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928751 555544770 /nfs/dbraw/zinc/54/47/70/555544770.db2.gz BEFFUFMPMXJXNT-XMMPIXPASA-N 1 0 480.561 3.717 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928919 555545013 /nfs/dbraw/zinc/54/50/13/555545013.db2.gz ONRYVGDHLBVVJX-HSZRJFAPSA-N 1 0 450.535 3.708 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019938554 555556792 /nfs/dbraw/zinc/55/67/92/555556792.db2.gz IWUAQTKTBMSKNQ-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019938555 555556888 /nfs/dbraw/zinc/55/68/88/555556888.db2.gz IWUAQTKTBMSKNQ-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000019958102 555572146 /nfs/dbraw/zinc/57/21/46/555572146.db2.gz CMHNLKFUKUKBLV-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019972570 555574120 /nfs/dbraw/zinc/57/41/20/555574120.db2.gz CZRBJXVKVMMQLR-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000020029370 555604924 /nfs/dbraw/zinc/60/49/24/555604924.db2.gz HZIZHGGZXXNBFN-NRFANRHFSA-N 1 0 488.968 3.896 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000020081240 555630138 /nfs/dbraw/zinc/63/01/38/555630138.db2.gz WDGPRQHCAFNZGM-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020102555 555634545 /nfs/dbraw/zinc/63/45/45/555634545.db2.gz PYXYFWJNTYIRSZ-JOCHJYFZSA-N 1 0 467.522 3.832 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F ZINC000020131985 555656765 /nfs/dbraw/zinc/65/67/65/555656765.db2.gz YTHNILAZCZGUSY-JOCHJYFZSA-N 1 0 485.556 3.867 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 ZINC000020133088 555657384 /nfs/dbraw/zinc/65/73/84/555657384.db2.gz PXRLGUQWYXIYSG-QFIPXVFZSA-N 1 0 467.566 3.728 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020149969 555665767 /nfs/dbraw/zinc/66/57/67/555665767.db2.gz UCRWNYSNMOJXQY-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000020191124 555692325 /nfs/dbraw/zinc/69/23/25/555692325.db2.gz IHQYFJGWXZSPLD-HSZRJFAPSA-N 1 0 452.551 3.967 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3OC)oc21 ZINC000020219422 555714422 /nfs/dbraw/zinc/71/44/22/555714422.db2.gz AYHIVDNSVDQNGU-QFIPXVFZSA-N 1 0 464.518 3.980 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219483 555714774 /nfs/dbraw/zinc/71/47/74/555714774.db2.gz RDJKREUDFHSTGP-FQEVSTJZSA-N 1 0 489.366 3.606 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219484 555714827 /nfs/dbraw/zinc/71/48/27/555714827.db2.gz RDJKREUDFHSTGP-HXUWFJFHSA-N 1 0 489.366 3.606 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000020219534 555714847 /nfs/dbraw/zinc/71/48/47/555714847.db2.gz JXDTUBKXGYXOKT-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(OC)cc1 ZINC000020219786 555715792 /nfs/dbraw/zinc/71/57/92/555715792.db2.gz OEYHHIPZKTYDNR-XMMPIXPASA-N 1 0 476.577 3.962 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000020229920 555720645 /nfs/dbraw/zinc/72/06/45/555720645.db2.gz ZPFAFDYMBKXLOF-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020263488 555745853 /nfs/dbraw/zinc/74/58/53/555745853.db2.gz YWTPZCQUAYQRAU-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000016734813 556155983 /nfs/dbraw/zinc/15/59/83/556155983.db2.gz HNOITDQCKZECOW-XMMPIXPASA-N 1 0 492.572 3.958 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000016956344 556187175 /nfs/dbraw/zinc/18/71/75/556187175.db2.gz DJRQQUHZSHQABJ-HSZRJFAPSA-N 1 0 468.550 3.576 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000017162764 556230188 /nfs/dbraw/zinc/23/01/88/556230188.db2.gz APWKKSQNTHIQKB-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000017180382 556234828 /nfs/dbraw/zinc/23/48/28/556234828.db2.gz VOXOICLPSVCKSY-QFIPXVFZSA-N 1 0 468.550 3.551 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C)o1 ZINC000013127234 556343037 /nfs/dbraw/zinc/34/30/37/556343037.db2.gz KLULFDBANSLZCA-QFIPXVFZSA-N 1 0 450.539 3.854 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3N[C@H](C)[C@@H]2C)c1 ZINC000008384323 569589365 /nfs/dbraw/zinc/58/93/65/569589365.db2.gz UUZCQQBZJXZSFQ-MOPGFXCFSA-O 1 0 483.637 3.862 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3N[C@@H](C)[C@@H]2C)c1 ZINC000008384329 569589400 /nfs/dbraw/zinc/58/94/00/569589400.db2.gz UUZCQQBZJXZSFQ-OALUTQOASA-O 1 0 483.637 3.862 50 30 JHEARO COc1ccc(C(=O)Cc2nc3ccc(C(=O)N4CC[NH+](C5CCCCC5)CC4)cc3[nH]c2=O)cc1 ZINC000085958869 569716761 /nfs/dbraw/zinc/71/67/61/569716761.db2.gz XMEDJEPQHWISDQ-BWAHOGKJSA-N 1 0 488.588 3.917 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313767 569792426 /nfs/dbraw/zinc/79/24/26/569792426.db2.gz YXNDBZZRZNEVEA-CRJQIMHWSA-N 1 0 476.573 3.948 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930882 569828204 /nfs/dbraw/zinc/82/82/04/569828204.db2.gz HFGVQKZZRFVEQH-MOBKVPTQSA-N 1 0 488.968 3.739 50 30 JHEARO COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102933089 569829000 /nfs/dbraw/zinc/82/90/00/569829000.db2.gz QGCAVVMKNHLNLK-SBXHHDGASA-N 1 0 474.561 3.563 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000103951017 569839521 /nfs/dbraw/zinc/83/95/21/569839521.db2.gz RTOPESHUUMVKJR-SBXHHDGASA-N 1 0 482.577 3.727 50 30 JHEARO CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000195435429 569873481 /nfs/dbraw/zinc/87/34/81/569873481.db2.gz IZXJDWLNVCIZQW-LTMODKEVSA-N 1 0 475.609 3.753 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102529046 130182253 /nfs/dbraw/zinc/18/22/53/130182253.db2.gz BSFCPCCTQMISHP-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102557386 130206342 /nfs/dbraw/zinc/20/63/42/130206342.db2.gz FFWJXUXSBZHOBH-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102605146 130222147 /nfs/dbraw/zinc/22/21/47/130222147.db2.gz KNJFDBVEPVDYFR-JBCNATCCSA-N 1 0 458.942 3.818 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102693213 130240273 /nfs/dbraw/zinc/24/02/73/130240273.db2.gz MXSNMHDAWWJRFZ-SBXHHDGASA-N 1 0 482.577 3.870 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102733056 130277035 /nfs/dbraw/zinc/27/70/35/130277035.db2.gz GGHVTWZZNWVFOM-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000102932894 130413772 /nfs/dbraw/zinc/41/37/72/130413772.db2.gz XILGRUGOEXVVEK-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000020612076 518660659 /nfs/dbraw/zinc/66/06/59/518660659.db2.gz BCPXYVPYKUKQAX-UNLCZIQNSA-N 1 0 452.595 3.847 50 30 biogenic JHEARO C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000035991306 518840591 /nfs/dbraw/zinc/84/05/91/518840591.db2.gz RBHPUUVRUKVUKV-HHHXNRCGSA-N 1 0 488.632 3.882 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309339 518984352 /nfs/dbraw/zinc/98/43/52/518984352.db2.gz TUUCXDDKOJOLEN-UNMCSNQZSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309817 518991634 /nfs/dbraw/zinc/99/16/34/518991634.db2.gz VMTBNURSOZLROA-OFNKIYASSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009122089 519011425 /nfs/dbraw/zinc/01/14/25/519011425.db2.gz HUTQADDRVCTMBG-ZHHPLPSFSA-N 1 0 450.535 3.633 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244210 519011978 /nfs/dbraw/zinc/01/19/78/519011978.db2.gz OUXKIKZWZVWXSM-SBXHHDGASA-N 1 0 480.561 3.729 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020193141 519048845 /nfs/dbraw/zinc/04/88/45/519048845.db2.gz ZAVFFOXXJGFHFD-QHCPKHFHSA-N 1 0 464.518 3.510 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1 ZINC000009271457 520597136 /nfs/dbraw/zinc/59/71/36/520597136.db2.gz JOFWKLQBBCVOIX-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 ZINC000009008925 520599015 /nfs/dbraw/zinc/59/90/15/520599015.db2.gz ONXATOOHNFIRFK-MOBKVPTQSA-N 1 0 463.534 3.990 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150194 520602041 /nfs/dbraw/zinc/60/20/41/520602041.db2.gz ZBKKWGGQPGNPEQ-IBGZPJMESA-N 1 0 472.567 3.978 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000009065002 520651407 /nfs/dbraw/zinc/65/14/07/520651407.db2.gz VMMFPXSEMBLQHA-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009360737 520780883 /nfs/dbraw/zinc/78/08/83/520780883.db2.gz KTJJYQIWMIDHRU-NXLSWJSLSA-N 1 0 482.577 3.952 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000004014402 520875453 /nfs/dbraw/zinc/87/54/53/520875453.db2.gz VTUZEDNPOPAXSK-QFIPXVFZSA-N 1 0 488.968 3.896 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042480 520875787 /nfs/dbraw/zinc/87/57/87/520875787.db2.gz OVPNSBZURRHBNS-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046560 521232942 /nfs/dbraw/zinc/23/29/42/521232942.db2.gz DQICWTKZTWPXFP-HOGKFDNTSA-N 1 0 456.539 3.841 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000009412808 521755154 /nfs/dbraw/zinc/75/51/54/521755154.db2.gz JGMXVHHPJRQDEW-NXLSWJSLSA-N 1 0 457.530 3.644 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009241171 522953382 /nfs/dbraw/zinc/95/33/82/522953382.db2.gz KUJODEHOISHKBE-DEOSSOPVSA-N 1 0 482.577 3.884 50 30 biogenic JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(F)c1 ZINC000009073363 527091789 /nfs/dbraw/zinc/09/17/89/527091789.db2.gz QCOQDLOXEHOIII-NRFANRHFSA-N 1 0 450.514 3.620 50 30 JHEARO CCCCn1c2nc(CN3CCCS/C3=[NH+]\CCc3ccccc3)n(CCC)c2c(=O)[nH]c1=O ZINC000102923382 535140250 /nfs/dbraw/zinc/14/02/50/535140250.db2.gz DFPGGUZUZQRWJN-QPLCGJKRSA-N 1 0 482.654 3.634 50 30 JHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102721170 535373814 /nfs/dbraw/zinc/37/38/14/535373814.db2.gz JRNIOCGMLITFKD-ZHHPLPSFSA-N 1 0 450.535 3.565 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000102711505 535417131 /nfs/dbraw/zinc/41/71/31/535417131.db2.gz MGJRRJFVXOTERW-SBXHHDGASA-N 1 0 482.577 3.864 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(O)cc1 ZINC000102878114 535507229 /nfs/dbraw/zinc/50/72/29/535507229.db2.gz MFJMGZJVTDYQBJ-IYGWJSLMSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102869741 535509227 /nfs/dbraw/zinc/50/92/27/535509227.db2.gz UHSRXRPRSLZQOT-ZHHPLPSFSA-N 1 0 495.532 3.520 50 30 JHEARO COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1OC ZINC000001823791 553992997 /nfs/dbraw/zinc/99/29/97/553992997.db2.gz YWYJXHHOMBEBCW-BRJLIKDPSA-N 1 0 456.568 3.786 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccccc1F ZINC000008835962 554735388 /nfs/dbraw/zinc/73/53/88/554735388.db2.gz XLOCKAIDSPAZKX-COUQNMRISA-N 1 0 464.541 3.935 50 30 JHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013427450 555400350 /nfs/dbraw/zinc/40/03/50/555400350.db2.gz LXRNLRZYNZQWGF-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427172 555400352 /nfs/dbraw/zinc/40/03/52/555400352.db2.gz LFIAQORQJJLZPJ-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013549861 555491221 /nfs/dbraw/zinc/49/12/21/555491221.db2.gz NKNYDZNVDJLXKB-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO C=C(Cl)Cn1c2cc3c(cc2cc(CN2CC[NH+](Cc4ccccc4)CC2)c1=O)OCO3 ZINC000019836922 555507240 /nfs/dbraw/zinc/50/72/40/555507240.db2.gz FEAKCXDQSUEEST-UHFFFAOYSA-N 1 0 451.954 3.801 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000019956585 555571463 /nfs/dbraw/zinc/57/14/63/555571463.db2.gz ZGMVUBAHSOWVEP-FQEVSTJZSA-N 1 0 474.941 3.506 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000019958098 555571941 /nfs/dbraw/zinc/57/19/41/555571941.db2.gz CMHNLKFUKUKBLV-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020100198 555633550 /nfs/dbraw/zinc/63/35/50/555633550.db2.gz CEKJHEYIJIBKDS-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020109592 555645513 /nfs/dbraw/zinc/64/55/13/555645513.db2.gz IOVULHZHOVLNQY-HSZRJFAPSA-N 1 0 483.996 3.611 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1 ZINC000020149994 555665699 /nfs/dbraw/zinc/66/56/99/555665699.db2.gz MCVUHYRHMVAFLR-JOCHJYFZSA-N 1 0 485.556 3.867 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000020150068 555666024 /nfs/dbraw/zinc/66/60/24/555666024.db2.gz OTSZHAIVZCEAID-QFIPXVFZSA-N 1 0 464.518 3.980 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219342 555713755 /nfs/dbraw/zinc/71/37/55/555713755.db2.gz DQJIELFJEMNKDJ-XMMPIXPASA-N 1 0 478.545 3.553 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219431 555714390 /nfs/dbraw/zinc/71/43/90/555714390.db2.gz GTBOSYIGLQPPQR-JOCHJYFZSA-N 1 0 464.518 3.980 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020219707 555715443 /nfs/dbraw/zinc/71/54/43/555715443.db2.gz KICOULKMDOVFBP-NRFANRHFSA-N 1 0 487.984 3.992 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219890 555716428 /nfs/dbraw/zinc/71/64/28/555716428.db2.gz ZSVJTIJCBLFMCX-OAQYLSRUSA-N 1 0 450.491 3.590 50 30 biogenic JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020230944 555721449 /nfs/dbraw/zinc/72/14/49/555721449.db2.gz XCKHJLFOGDIYTO-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020233322 555724260 /nfs/dbraw/zinc/72/42/60/555724260.db2.gz PBCYQSWNLSWJBQ-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263222 555745306 /nfs/dbraw/zinc/74/53/06/555745306.db2.gz VHGIFZIMKCAMAC-QFIPXVFZSA-N 1 0 456.539 3.915 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263093 555745316 /nfs/dbraw/zinc/74/53/16/555745316.db2.gz LGZZBUNQPDIZPH-DEOSSOPVSA-N 1 0 462.546 3.956 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024080653 556119048 /nfs/dbraw/zinc/11/90/48/556119048.db2.gz UNFUZIUOTHFHAG-XMMPIXPASA-N 1 0 465.594 3.990 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000024192952 556126043 /nfs/dbraw/zinc/12/60/43/556126043.db2.gz GUIYTWDMXGDFCQ-JOCHJYFZSA-N 1 0 450.491 3.677 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3N[C@@H](C)[C@H]2C)c1 ZINC000008384337 569589387 /nfs/dbraw/zinc/58/93/87/569589387.db2.gz UUZCQQBZJXZSFQ-RBUKOAKNSA-O 1 0 483.637 3.862 50 30 JHEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccncc3)cc2)c1 ZINC000100456688 569761582 /nfs/dbraw/zinc/76/15/82/569761582.db2.gz NOSXMBRLDNOMIO-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@@H]1CCCO1 ZINC000036314011 569761589 /nfs/dbraw/zinc/76/15/89/569761589.db2.gz RXWZAUHHMKIVHV-ZEQRLZLVSA-N 1 0 467.610 3.570 50 30 JHEARO Cc1cc(C)c[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1 ZINC000104263926 569844355 /nfs/dbraw/zinc/84/43/55/569844355.db2.gz IYXAERNOPBPGQY-BSYVCWPDSA-N 1 0 451.419 3.832 50 30 JHEARO CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000216186296 569877872 /nfs/dbraw/zinc/87/78/72/569877872.db2.gz JSMLJHVNWQPILB-QYOOZWMWSA-N 1 0 462.736 3.760 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000245280337 570061699 /nfs/dbraw/zinc/06/16/99/570061699.db2.gz NFGNGQIVZGRVBL-HYBUGGRVSA-N 1 0 488.650 3.537 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000248217277 570076330 /nfs/dbraw/zinc/07/63/30/570076330.db2.gz GTZCSJJQGXSSJR-ZNGHFDKBSA-N 1 0 491.591 3.821 50 30 JHEARO C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@+](C)(CC(=O)OC)C4)OCO3)cc1 ZINC000253390374 570095764 /nfs/dbraw/zinc/09/57/64/570095764.db2.gz BXYUDFXLIGOMNF-BJBDNRMUSA-N 1 0 480.537 3.561 50 30 biogenic JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102531679 130184982 /nfs/dbraw/zinc/18/49/82/130184982.db2.gz PSRJEXFZVREBMF-MOBKVPTQSA-N 1 0 467.522 3.755 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102881024 130357405 /nfs/dbraw/zinc/35/74/05/130357405.db2.gz SAKQPDGKWXPPRP-IAMBOQNYSA-N 1 0 467.566 3.525 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102897403 130379742 /nfs/dbraw/zinc/37/97/42/130379742.db2.gz JRLSDEGAFBCNNL-AYWGPLOBSA-N 1 0 451.567 3.880 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309516 518981271 /nfs/dbraw/zinc/98/12/71/518981271.db2.gz VECJETCDGFPVQP-DHLKQENFSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009009199 519060974 /nfs/dbraw/zinc/06/09/74/519060974.db2.gz ZXSNQQAIKRUBPL-BXKMTCNYSA-N 1 0 462.546 3.715 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014732136 519288517 /nfs/dbraw/zinc/28/85/17/519288517.db2.gz NYDSWRSDIMMXFP-QGZVFWFLSA-N 1 0 467.664 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1 ZINC000008836597 520597163 /nfs/dbraw/zinc/59/71/63/520597163.db2.gz UPRBHCNYOOTBPA-QOJBNDRUSA-N 1 0 473.595 3.633 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)cc1 ZINC000009271218 520598852 /nfs/dbraw/zinc/59/88/52/520598852.db2.gz GILMGEFDOJJZIT-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 ZINC000009042305 520599731 /nfs/dbraw/zinc/59/97/31/520599731.db2.gz VQKRTROYSRLUDG-YDJIHCHBSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC ZINC000009008500 520600327 /nfs/dbraw/zinc/60/03/27/520600327.db2.gz UVSOMDAVZDDJCM-NHFXJNLRSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC ZINC000009270248 520600490 /nfs/dbraw/zinc/60/04/90/520600490.db2.gz IUNQMEJYLWPEHU-MRJHHRETSA-N 1 0 458.580 3.919 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000009065001 520650909 /nfs/dbraw/zinc/65/09/09/520650909.db2.gz VMMFPXSEMBLQHA-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731125 520656850 /nfs/dbraw/zinc/65/68/50/520656850.db2.gz CSQSUODRNHPPMG-NRFANRHFSA-N 1 0 455.486 3.962 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020324681 520659905 /nfs/dbraw/zinc/65/99/05/520659905.db2.gz LLVDAGDUSDBRMV-OSPHWJPCSA-N 1 0 492.572 3.717 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000020292520 520660564 /nfs/dbraw/zinc/66/05/64/520660564.db2.gz FKHJCQRXBSGJMU-QFIPXVFZSA-N 1 0 454.498 3.517 50 30 JHEARO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(C#CC(C)(C)O)s4)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000014969570 524041009 /nfs/dbraw/zinc/04/10/09/524041009.db2.gz GSPOEEVWXZBSGQ-NHZRIVAWSA-N 1 0 450.604 3.817 50 30 JHEARO C[NH+](C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000009483396 524056205 /nfs/dbraw/zinc/05/62/05/524056205.db2.gz RUTPKXKVOKJRBX-RUZDIDTESA-N 1 0 450.583 3.964 50 30 JHEARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910160 524418676 /nfs/dbraw/zinc/41/86/76/524418676.db2.gz ZLBLFIDKOGKGFI-RUZDIDTESA-N 1 0 460.618 3.779 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000009045692 525553361 /nfs/dbraw/zinc/55/33/61/525553361.db2.gz DISFPRINZYQVAI-QHCPKHFHSA-N 1 0 462.525 3.850 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cc(OC)ccc1OC ZINC000008818150 554701668 /nfs/dbraw/zinc/70/16/68/554701668.db2.gz NFYXDBHFYRODFD-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000008900318 554792373 /nfs/dbraw/zinc/79/23/73/554792373.db2.gz YVEMTHNLQHWHRK-ZHHPLPSFSA-N 1 0 480.561 3.635 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009007847 554861560 /nfs/dbraw/zinc/86/15/60/554861560.db2.gz HAGVHELLGHRLTB-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009008000 554861871 /nfs/dbraw/zinc/86/18/71/554861871.db2.gz GYRVFJGIMVTWNT-OAQYLSRUSA-N 1 0 453.495 3.524 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000013427524 555400496 /nfs/dbraw/zinc/40/04/96/555400496.db2.gz KJCBLDJLSJIBAV-HSZRJFAPSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013584010 555521407 /nfs/dbraw/zinc/52/14/07/555521407.db2.gz YRACOCMOZREUKF-NRFANRHFSA-N 1 0 453.495 3.524 50 30 JHEARO C[NH+]1CCN(C[C@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000019901324 555535647 /nfs/dbraw/zinc/53/56/47/555535647.db2.gz YHEIWOUPLXWGPC-NJTIBFSMSA-N 1 0 482.422 3.908 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928667 555544368 /nfs/dbraw/zinc/54/43/68/555544368.db2.gz SCWFWXWXPXPOLL-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CCCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000013635392 555544539 /nfs/dbraw/zinc/54/45/39/555544539.db2.gz MJNGKUGGWLKZFC-UHFFFAOYSA-O 1 0 484.985 3.846 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000019957038 555572089 /nfs/dbraw/zinc/57/20/89/555572089.db2.gz UWPNBNUMAQUHCE-IBGZPJMESA-N 1 0 489.366 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020065974 555625568 /nfs/dbraw/zinc/62/55/68/555625568.db2.gz HUWBFXXQRMCJKF-QFIPXVFZSA-N 1 0 483.521 3.532 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149649 555665345 /nfs/dbraw/zinc/66/53/45/555665345.db2.gz ODIJIQBAHJKRQZ-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020192939 555693825 /nfs/dbraw/zinc/69/38/25/555693825.db2.gz UHWMJEMCQJULDF-RUZDIDTESA-N 1 0 486.572 3.885 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2OC)c1C ZINC000020193290 555694680 /nfs/dbraw/zinc/69/46/80/555694680.db2.gz VXQHBMQFCRCTGQ-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000020233401 555724306 /nfs/dbraw/zinc/72/43/06/555724306.db2.gz RZHYYNSZRUIPNZ-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263096 555745441 /nfs/dbraw/zinc/74/54/41/555745441.db2.gz LGZZBUNQPDIZPH-XMMPIXPASA-N 1 0 462.546 3.956 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020263491 555745882 /nfs/dbraw/zinc/74/58/82/555745882.db2.gz YWTPZCQUAYQRAU-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020289804 555761610 /nfs/dbraw/zinc/76/16/10/555761610.db2.gz CYKHLDPHUKZJDO-RUZDIDTESA-N 1 0 492.572 3.943 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309890 555767703 /nfs/dbraw/zinc/76/77/03/555767703.db2.gz YKRZQWRPWLLWHX-QHCPKHFHSA-N 1 0 452.551 3.938 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020310763 555769631 /nfs/dbraw/zinc/76/96/31/555769631.db2.gz JNLIIQCRTMNDPC-HSZRJFAPSA-N 1 0 480.561 3.797 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332794 555777256 /nfs/dbraw/zinc/77/72/56/555777256.db2.gz PXPWZUDVIXHOOT-XDHUDOTRSA-N 1 0 464.562 3.939 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014531524 555819047 /nfs/dbraw/zinc/81/90/47/555819047.db2.gz JQRRTTYNQZALKS-QGZVFWFLSA-N 1 0 480.556 3.804 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147618 556124166 /nfs/dbraw/zinc/12/41/66/556124166.db2.gz ZDWGBBRETKSPHY-MUUNZHRXSA-N 1 0 475.589 3.826 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016729502 556155309 /nfs/dbraw/zinc/15/53/09/556155309.db2.gz IYLTYBHVLRWCII-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1 ZINC000017146121 556225963 /nfs/dbraw/zinc/22/59/63/556225963.db2.gz WVJAKJOGQSPACY-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO C[N@H+](CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1)Cc1ccccc1 ZINC000064838304 569637040 /nfs/dbraw/zinc/63/70/40/569637040.db2.gz YDVGHPMCZGPEIV-UHFFFAOYSA-N 1 0 497.624 3.875 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000085888680 569716480 /nfs/dbraw/zinc/71/64/80/569716480.db2.gz KBUPCJZFFJTKRF-UMBITCQCSA-N 1 0 450.579 3.619 50 30 biogenic JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)s1 ZINC000101101115 569782693 /nfs/dbraw/zinc/78/26/93/569782693.db2.gz APLWJPOVUMXYAW-HVESIFNPSA-N 1 0 478.412 3.896 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000102169258 569810435 /nfs/dbraw/zinc/81/04/35/569810435.db2.gz LIVFTDGCFHLBKM-ZHHPLPSFSA-N 1 0 451.567 3.798 50 30 JHEARO Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000039935987 569812383 /nfs/dbraw/zinc/81/23/83/569812383.db2.gz HGHRKSJEJUZKJQ-UHFFFAOYSA-N 1 0 495.627 3.943 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102859555 569824793 /nfs/dbraw/zinc/82/47/93/569824793.db2.gz GXHCGXXGUDBBFZ-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102875925 569826467 /nfs/dbraw/zinc/82/64/67/569826467.db2.gz MVPJDDQVVYJYPC-OBVHCKHUSA-N 1 0 452.942 3.670 50 30 JHEARO COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2Cl)OCO3)C1 ZINC000252441144 570080526 /nfs/dbraw/zinc/08/05/26/570080526.db2.gz IEBZRJKCARFFRJ-MXINKLCTSA-N 1 0 458.918 3.649 50 30 biogenic JHEARO COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2)OCO3)C1 ZINC000253390465 570095773 /nfs/dbraw/zinc/09/57/73/570095773.db2.gz MJTOTNNEHJOGOI-MDRWGITRSA-N 1 0 458.918 3.649 50 30 biogenic JHEARO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257361244 570153871 /nfs/dbraw/zinc/15/38/71/570153871.db2.gz OTISSVUPJCZLPE-VEIGAOSYSA-N 1 0 496.652 3.724 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309659 128392651 /nfs/dbraw/zinc/39/26/51/128392651.db2.gz MWUGBNQHDVXGIV-QPPBQGQZSA-N 1 0 488.625 3.668 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102506612 130161033 /nfs/dbraw/zinc/16/10/33/130161033.db2.gz GXDRROMJUFTEKI-OBVHCKHUSA-N 1 0 466.969 3.978 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102628201 130227032 /nfs/dbraw/zinc/22/70/32/130227032.db2.gz ABBSTFIDKNWOJQ-OTQMSCLFSA-N 1 0 494.588 3.791 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102706305 130252646 /nfs/dbraw/zinc/25/26/46/130252646.db2.gz OSIYFMCJUHHRIK-YDJIHCHBSA-N 1 0 474.579 3.537 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102865757 130338315 /nfs/dbraw/zinc/33/83/15/130338315.db2.gz MSMBPZCLCCXWJC-QOJBNDRUSA-N 1 0 452.942 3.588 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000102890199 130371628 /nfs/dbraw/zinc/37/16/28/130371628.db2.gz IIECXURKVVRBPT-NXLSWJSLSA-N 1 0 482.577 3.722 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O ZINC000036310279 518752555 /nfs/dbraw/zinc/75/25/55/518752555.db2.gz QUDATANIVNZBTF-QUCCMNQESA-N 1 0 458.624 3.909 50 30 JHEARO C=CCN1C2=C(C(=O)N(CC[NH+](CC)CC)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035843490 518855568 /nfs/dbraw/zinc/85/55/68/518855568.db2.gz HFIVQCFGQOUULI-SANMLTNESA-N 1 0 474.605 3.956 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309387 518981842 /nfs/dbraw/zinc/98/18/42/518981842.db2.gz RPUMMOLSPRVFPR-GMAHTHKFSA-N 1 0 472.651 3.755 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009241303 519009477 /nfs/dbraw/zinc/00/94/77/519009477.db2.gz BWOYZKJDBGGQOD-SBXHHDGASA-N 1 0 480.561 3.642 50 30 JHEARO C=CCOc1ccccc1C[NH+]1CCC([C@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1 ZINC000011880782 519069237 /nfs/dbraw/zinc/06/92/37/519069237.db2.gz NCOUWGCBRSKPDH-NDEPHWFRSA-N 1 0 493.604 3.991 50 30 JHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000011912605 519330651 /nfs/dbraw/zinc/33/06/51/519330651.db2.gz WFMVJVXEJJWBKZ-MHZLTWQESA-N 1 0 471.645 3.760 50 30 JHEARO CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O ZINC000011970424 519342601 /nfs/dbraw/zinc/34/26/01/519342601.db2.gz VCONQFZOGQYUQB-HHHXNRCGSA-N 1 0 463.553 3.603 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009046844 520325986 /nfs/dbraw/zinc/32/59/86/520325986.db2.gz ULYMCHQKMZPKAO-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919322 520600412 /nfs/dbraw/zinc/60/04/12/520600412.db2.gz AHMBHHKFOZZYPW-LFVOPCPISA-N 1 0 472.567 3.822 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F ZINC000020131981 520600968 /nfs/dbraw/zinc/60/09/68/520600968.db2.gz YTHNILAZCZGUSY-QFIPXVFZSA-N 1 0 485.556 3.867 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016731745 520657156 /nfs/dbraw/zinc/65/71/56/520657156.db2.gz MLIBKSBHXUUAEL-JOCHJYFZSA-N 1 0 484.524 3.541 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731027 520658170 /nfs/dbraw/zinc/65/81/70/520658170.db2.gz NJSSHECTBFAURL-OAQYLSRUSA-N 1 0 471.485 3.663 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000020358307 520774113 /nfs/dbraw/zinc/77/41/13/520774113.db2.gz OUUMKCQOSVZMMR-XMMPIXPASA-N 1 0 482.577 3.966 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009046778 521233349 /nfs/dbraw/zinc/23/33/49/521233349.db2.gz CQEJMCWKJAYGGM-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000009008418 521360236 /nfs/dbraw/zinc/36/02/36/521360236.db2.gz YMUNSRIYMQACNB-OAQYLSRUSA-N 1 0 487.984 3.992 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009070635 522917856 /nfs/dbraw/zinc/91/78/56/522917856.db2.gz KUJODEHOISHKBE-XMMPIXPASA-N 1 0 482.577 3.884 50 30 biogenic JHEARO COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000008996582 522952149 /nfs/dbraw/zinc/95/21/49/522952149.db2.gz HDPVAIJZCWENSY-MRJHHRETSA-N 1 0 488.968 3.739 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000009123578 524258253 /nfs/dbraw/zinc/25/82/53/524258253.db2.gz GQRSQCJKTJVHOK-MRJHHRETSA-N 1 0 479.489 3.723 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C ZINC000009312932 526198623 /nfs/dbraw/zinc/19/86/23/526198623.db2.gz RZMJQFFHPRGTAZ-JOCHJYFZSA-N 1 0 467.522 3.830 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102504823 535285202 /nfs/dbraw/zinc/28/52/02/535285202.db2.gz RXUFSCGWJASRTA-UVDRRRQGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 ZINC000102894871 535508686 /nfs/dbraw/zinc/50/86/86/535508686.db2.gz PVYQRJFKINRYAF-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000006193534 554517694 /nfs/dbraw/zinc/51/76/94/554517694.db2.gz HOVWHWDAROQYEB-NXLSWJSLSA-N 1 0 482.577 3.871 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000008817796 554700848 /nfs/dbraw/zinc/70/08/48/554700848.db2.gz QKECGTPUPPYZQE-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1 ZINC000008836598 554736650 /nfs/dbraw/zinc/73/66/50/554736650.db2.gz UPRBHCNYOOTBPA-ASBZNUFUSA-N 1 0 473.595 3.633 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1F ZINC000008893286 554781881 /nfs/dbraw/zinc/78/18/81/554781881.db2.gz QJLGLHXGWRIWDL-OAQYLSRUSA-N 1 0 450.514 3.620 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919330 554816030 /nfs/dbraw/zinc/81/60/30/554816030.db2.gz AHMBHHKFOZZYPW-WOOAAIBNSA-N 1 0 472.567 3.822 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009007832 554861272 /nfs/dbraw/zinc/86/12/72/554861272.db2.gz VQSAHSZFOWFSQV-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000013427124 555399854 /nfs/dbraw/zinc/39/98/54/555399854.db2.gz VOBTXVDBKGCBRK-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013549858 555491330 /nfs/dbraw/zinc/49/13/30/555491330.db2.gz NKNYDZNVDJLXKB-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](CCc2ccccc2)CC1 ZINC000013619004 555537564 /nfs/dbraw/zinc/53/75/64/555537564.db2.gz UEXSEUDQUNAEBA-VWLOTQADSA-N 1 0 490.611 3.918 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928849 555544778 /nfs/dbraw/zinc/54/47/78/555544778.db2.gz QJTIWBWUEKIEPC-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928928 555545090 /nfs/dbraw/zinc/54/50/90/555545090.db2.gz XVCZEPDCZZABOV-DEOSSOPVSA-N 1 0 480.561 3.717 50 30 JHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000019929333 555546100 /nfs/dbraw/zinc/54/61/00/555546100.db2.gz LXRNLRZYNZQWGF-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019938498 555556530 /nfs/dbraw/zinc/55/65/30/555556530.db2.gz NNHVTZQDNHLSSE-GYCJOSAFSA-N 1 0 480.561 3.557 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020109588 555645517 /nfs/dbraw/zinc/64/55/17/555645517.db2.gz BNTPSELFKDGJJV-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000020133884 555658200 /nfs/dbraw/zinc/65/82/00/555658200.db2.gz BOXOFMSRIZAWDS-FQEVSTJZSA-N 1 0 473.595 3.697 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000020150080 555666057 /nfs/dbraw/zinc/66/60/57/555666057.db2.gz HNRVXCANFCJWQR-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020189517 555690833 /nfs/dbraw/zinc/69/08/33/555690833.db2.gz IENNHOBQMKFTBO-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020193084 555694270 /nfs/dbraw/zinc/69/42/70/555694270.db2.gz LOPYWTCXJBIKMD-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000020193164 555694307 /nfs/dbraw/zinc/69/43/07/555694307.db2.gz ZLDKCANNBGEQNJ-OAQYLSRUSA-N 1 0 456.926 3.641 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OC)cc1 ZINC000020193130 555694341 /nfs/dbraw/zinc/69/43/41/555694341.db2.gz PCBKWSVIBXXGKB-HSZRJFAPSA-N 1 0 466.534 3.734 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000020219410 555714043 /nfs/dbraw/zinc/71/40/43/555714043.db2.gz VZIGYKUOKHCEKO-QHCPKHFHSA-N 1 0 494.544 3.989 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020228028 555718675 /nfs/dbraw/zinc/71/86/75/555718675.db2.gz LBRRRTCLXBQVOZ-XMMPIXPASA-N 1 0 480.561 3.799 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020233205 555723941 /nfs/dbraw/zinc/72/39/41/555723941.db2.gz FJODDEUUNLXRPC-QFIPXVFZSA-N 1 0 465.506 3.690 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020262993 555745030 /nfs/dbraw/zinc/74/50/30/555745030.db2.gz ZMUPBZQDNISRMA-QFIPXVFZSA-N 1 0 456.539 3.997 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020264750 555746954 /nfs/dbraw/zinc/74/69/54/555746954.db2.gz IXZYGVNKAPDQJV-NRFANRHFSA-N 1 0 474.941 3.506 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000020267123 555748652 /nfs/dbraw/zinc/74/86/52/555748652.db2.gz YBDPAKZWCPSYPP-QMHKHESXSA-N 1 0 450.535 3.636 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020289134 555759942 /nfs/dbraw/zinc/75/99/42/555759942.db2.gz SDKPIJSBDGDILH-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020307993 555763719 /nfs/dbraw/zinc/76/37/19/555763719.db2.gz OBSWHYGSCOMRCX-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 ZINC000020329042 555775252 /nfs/dbraw/zinc/77/52/52/555775252.db2.gz UAWJAXOMQDCOMK-NRFANRHFSA-N 1 0 456.564 3.830 50 30 JHEARO C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2Cl)[NH+](CC)CC)c1 ZINC000012765414 556109750 /nfs/dbraw/zinc/10/97/50/556109750.db2.gz QLQYDLLBGCFTHJ-OAQYLSRUSA-N 1 0 450.004 3.617 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081307 556120277 /nfs/dbraw/zinc/12/02/77/556120277.db2.gz JVZLSKGVTIFMAO-DEOSSOPVSA-N 1 0 465.594 3.990 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016729497 556155244 /nfs/dbraw/zinc/15/52/44/556155244.db2.gz IYLTYBHVLRWCII-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000032776999 556492238 /nfs/dbraw/zinc/49/22/38/556492238.db2.gz UBQPSOZVKOSGNN-UHFFFAOYSA-N 1 0 450.008 3.885 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000101072364 569781455 /nfs/dbraw/zinc/78/14/55/569781455.db2.gz NNXRULCPSFEHKP-IBOXJLQUSA-N 1 0 464.385 3.506 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101294106 569789834 /nfs/dbraw/zinc/78/98/34/569789834.db2.gz RIRQPSWLDGDDQZ-AYWGPLOBSA-N 1 0 450.535 3.633 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccnc1 ZINC000102169254 569810390 /nfs/dbraw/zinc/81/03/90/569810390.db2.gz LIVFTDGCFHLBKM-AYWGPLOBSA-N 1 0 451.567 3.798 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1 ZINC000102169341 569810446 /nfs/dbraw/zinc/81/04/46/569810446.db2.gz QWOCYLUEDDJITP-AYWGPLOBSA-N 1 0 451.567 3.798 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 ZINC000102928110 569826915 /nfs/dbraw/zinc/82/69/15/569826915.db2.gz HLZDMGNPZOPVCU-HOGKFDNTSA-N 1 0 464.953 3.817 50 30 JHEARO COc1ccc(C(=O)C[N@@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1OC ZINC000824600134 717191631 /nfs/dbraw/zinc/19/16/31/717191631.db2.gz KADREOZCEIGVEL-DEOSSOPVSA-N 1 0 479.347 3.589 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)s1 ZINC000102496032 130150216 /nfs/dbraw/zinc/15/02/16/130150216.db2.gz OMLYSCHSSVQJRX-IBOXJLQUSA-N 1 0 464.385 3.506 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000102506560 130161001 /nfs/dbraw/zinc/16/10/01/130161001.db2.gz LWJPNBDULCLTNG-HOGKFDNTSA-N 1 0 488.968 3.739 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000102538247 130193176 /nfs/dbraw/zinc/19/31/76/130193176.db2.gz YEIFFSBFMQLKTD-JBCNATCCSA-N 1 0 488.968 3.739 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Cl)c1 ZINC000102865754 130338168 /nfs/dbraw/zinc/33/81/68/130338168.db2.gz MSMBPZCLCCXWJC-ASBZNUFUSA-N 1 0 452.942 3.588 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000102890200 130371737 /nfs/dbraw/zinc/37/17/37/130371737.db2.gz IIECXURKVVRBPT-SBXHHDGASA-N 1 0 482.577 3.722 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304981 518308699 /nfs/dbraw/zinc/30/86/99/518308699.db2.gz BXOYHHNTGLFWOI-OAQYLSRUSA-N 1 0 483.996 3.992 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309204 518981354 /nfs/dbraw/zinc/98/13/54/518981354.db2.gz XQMDNYSRLQQTRP-REWPJTCUSA-N 1 0 488.625 3.668 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309815 518983512 /nfs/dbraw/zinc/98/35/12/518983512.db2.gz VMTBNURSOZLROA-REWPJTCUSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309063 518984128 /nfs/dbraw/zinc/98/41/28/518984128.db2.gz WYASPYHPISHUHG-REWPJTCUSA-N 1 0 458.624 3.528 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009334179 519010120 /nfs/dbraw/zinc/01/01/20/519010120.db2.gz UNGIURMLMCENKS-MOBKVPTQSA-N 1 0 465.506 3.533 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020440317 519021304 /nfs/dbraw/zinc/02/13/04/519021304.db2.gz TVLLSMQZEFQZRC-XMMPIXPASA-N 1 0 480.561 3.886 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014732137 519288671 /nfs/dbraw/zinc/28/86/71/519288671.db2.gz NYDSWRSDIMMXFP-KRWDZBQOSA-N 1 0 467.664 3.857 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009436599 519778503 /nfs/dbraw/zinc/77/85/03/519778503.db2.gz IRWROCZFVADCMR-NRFANRHFSA-N 1 0 453.495 3.522 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009328775 520466418 /nfs/dbraw/zinc/46/64/18/520466418.db2.gz OHANEKXOSBAUPZ-IYGWJSLMSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC ZINC000009046603 520597126 /nfs/dbraw/zinc/59/71/26/520597126.db2.gz HSULMDDRRFKJEI-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000020149811 520601137 /nfs/dbraw/zinc/60/11/37/520601137.db2.gz ALAWDRDDXZBECD-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016734273 520657514 /nfs/dbraw/zinc/65/75/14/520657514.db2.gz RFCPGOUSCYFKOW-QFIPXVFZSA-N 1 0 483.521 3.532 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000020358165 520658823 /nfs/dbraw/zinc/65/88/23/520658823.db2.gz NICLXVNWOAIHCJ-AVRWGWEMSA-N 1 0 477.605 3.996 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000020358306 520784183 /nfs/dbraw/zinc/78/41/83/520784183.db2.gz OUUMKCQOSVZMMR-DEOSSOPVSA-N 1 0 482.577 3.966 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009070876 520842587 /nfs/dbraw/zinc/84/25/87/520842587.db2.gz VBNVRLFZUOGHPO-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009234132 520842934 /nfs/dbraw/zinc/84/29/34/520842934.db2.gz CXDCUSNEFZRGIX-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000009045857 520875768 /nfs/dbraw/zinc/87/57/68/520875768.db2.gz QBXJWCFMEWQFSE-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280705 521269586 /nfs/dbraw/zinc/26/95/86/521269586.db2.gz GNNVUUZHUQVMCX-QFIPXVFZSA-N 1 0 456.539 3.997 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)c1C ZINC000020193286 521359466 /nfs/dbraw/zinc/35/94/66/521359466.db2.gz SPEYCYBXYOOHOV-QFIPXVFZSA-N 1 0 485.556 3.867 50 30 JHEARO CC[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000048366044 522567433 /nfs/dbraw/zinc/56/74/33/522567433.db2.gz JKSULGBHAARABJ-KIZRYQFWSA-N 1 0 472.655 3.680 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009174967 523369786 /nfs/dbraw/zinc/36/97/86/523369786.db2.gz QPIHWWPUELFFJB-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000012468807 523551518 /nfs/dbraw/zinc/55/15/18/523551518.db2.gz LDQSRBGUBBBLQF-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000020440834 523555744 /nfs/dbraw/zinc/55/57/44/523555744.db2.gz HPHPWIFBUSUKOT-LJQANCHMSA-N 1 0 459.340 3.598 50 30 JHEARO C[NH+]1CCN(C[C@H](O)Cn2cc(/C=C\C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000033531544 523906645 /nfs/dbraw/zinc/90/66/45/523906645.db2.gz YHEIWOUPLXWGPC-GIVJRHHMSA-N 1 0 482.422 3.908 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009065127 524054340 /nfs/dbraw/zinc/05/43/40/524054340.db2.gz RCTXZKUYXJXADD-WOOAAIBNSA-N 1 0 488.338 3.731 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009186484 524105259 /nfs/dbraw/zinc/10/52/59/524105259.db2.gz AMDWLRGHOYJRJX-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)s1 ZINC000009042785 526688011 /nfs/dbraw/zinc/68/80/11/526688011.db2.gz KKBDQWBEDFSGOF-MRXNPFEDSA-N 1 0 464.385 3.662 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)cc1 ZINC000102878109 535509481 /nfs/dbraw/zinc/50/94/81/535509481.db2.gz MFJMGZJVTDYQBJ-GOBYDPEUSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102891827 535509695 /nfs/dbraw/zinc/50/96/95/535509695.db2.gz DCAWWKFRPUTZCX-IUKMQXEJSA-N 1 0 493.604 3.677 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008835981 554735487 /nfs/dbraw/zinc/73/54/87/554735487.db2.gz NQJSGJFKJPWYEI-HXUWFJFHSA-N 1 0 473.913 3.787 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1OC ZINC000008904705 554799102 /nfs/dbraw/zinc/79/91/02/554799102.db2.gz GRIYXWGUDUXUEC-JBCNATCCSA-N 1 0 456.539 3.759 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000013427473 555400343 /nfs/dbraw/zinc/40/03/43/555400343.db2.gz JKLDEIXOBHVYHF-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928917 555545050 /nfs/dbraw/zinc/54/50/50/555545050.db2.gz ONRYVGDHLBVVJX-QHCPKHFHSA-N 1 0 450.535 3.708 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057767 555620670 /nfs/dbraw/zinc/62/06/70/555620670.db2.gz QVQHXRLVCLYNKE-HSZRJFAPSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020101282 555634128 /nfs/dbraw/zinc/63/41/28/555634128.db2.gz IJBGDBHZDJSQDJ-NRFANRHFSA-N 1 0 458.942 3.974 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000020119924 555655177 /nfs/dbraw/zinc/65/51/77/555655177.db2.gz HEFRRWPKMUAFOU-QFIPXVFZSA-N 1 0 452.551 3.932 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020150041 555666068 /nfs/dbraw/zinc/66/60/68/555666068.db2.gz UJHMJQUJTUWWDD-QFIPXVFZSA-N 1 0 450.491 3.590 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1C ZINC000020193101 555694320 /nfs/dbraw/zinc/69/43/20/555694320.db2.gz IIBIFCLQBYATFL-IBGZPJMESA-N 1 0 494.375 3.865 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219336 555713832 /nfs/dbraw/zinc/71/38/32/555713832.db2.gz CASDWZGKYWSXPE-XMMPIXPASA-N 1 0 478.545 3.553 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 ZINC000020219708 555715516 /nfs/dbraw/zinc/71/55/16/555715516.db2.gz KICOULKMDOVFBP-OAQYLSRUSA-N 1 0 487.984 3.992 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020229768 555720286 /nfs/dbraw/zinc/72/02/86/555720286.db2.gz ASWIXQKPQNCJCD-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020230868 555721348 /nfs/dbraw/zinc/72/13/48/555721348.db2.gz FONYHMJQTDYRHC-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020231594 555721703 /nfs/dbraw/zinc/72/17/03/555721703.db2.gz BAPFLDZDDKGATI-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020262996 555745152 /nfs/dbraw/zinc/74/51/52/555745152.db2.gz ZMUPBZQDNISRMA-JOCHJYFZSA-N 1 0 456.539 3.997 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020280629 555751545 /nfs/dbraw/zinc/75/15/45/555751545.db2.gz YSJZLDSCLLCEMH-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000020332805 555777178 /nfs/dbraw/zinc/77/71/78/555777178.db2.gz PXPWZUDVIXHOOT-MZNJEOGPSA-N 1 0 464.562 3.939 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(O)cc1 ZINC000016713784 556154690 /nfs/dbraw/zinc/15/46/90/556154690.db2.gz UHIVODJDAHQULQ-HSZRJFAPSA-N 1 0 452.551 3.875 50 30 JHEARO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@@H](S)COCc2ccccc2)CC1 ZINC000026781189 556262442 /nfs/dbraw/zinc/26/24/42/556262442.db2.gz WYQJWVVCPPBQIP-HSZRJFAPSA-N 1 0 489.641 3.569 50 30 JHEARO C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)ccc1Cl ZINC000028732037 556340615 /nfs/dbraw/zinc/34/06/15/556340615.db2.gz KBTCTKUFPKUNEE-UHFFFAOYSA-N 1 0 477.030 3.507 50 30 JHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051585 569707960 /nfs/dbraw/zinc/70/79/60/569707960.db2.gz ROHRUTAYOFATLK-HQZKRIMKSA-N 1 0 450.623 3.844 50 30 biogenic JHEARO O=C1c2ccccc2C(=O)C([n+]2cccc(Cc3ccccc3)c2)=C1NS(=O)(=O)c1cccs1 ZINC000095346064 569722189 /nfs/dbraw/zinc/72/21/89/569722189.db2.gz ZHTWNJMWIAWQEE-UHFFFAOYSA-O 1 0 487.582 3.853 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000100191127 569755046 /nfs/dbraw/zinc/75/50/46/569755046.db2.gz CHNIHFZNNIRHHT-CYNGKWMKSA-N 1 0 450.535 3.721 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313289 569792034 /nfs/dbraw/zinc/79/20/34/569792034.db2.gz YTJGBFYMXKYPHA-JBCNATCCSA-N 1 0 485.378 3.997 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 ZINC000102862827 569825126 /nfs/dbraw/zinc/82/51/26/569825126.db2.gz QDDBRAIIPNYGOP-AYWGPLOBSA-N 1 0 468.550 3.521 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C1CC1 ZINC000105003346 569849336 /nfs/dbraw/zinc/84/93/36/569849336.db2.gz FATNKPJJLDJODW-QPPBQGQZSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245328309 570065739 /nfs/dbraw/zinc/06/57/39/570065739.db2.gz MWUGBNQHDVXGIV-ZJSXRUAMSA-N 1 0 488.625 3.668 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102497847 130151600 /nfs/dbraw/zinc/15/16/00/130151600.db2.gz IDWVWSMJEUXHMW-COUQNMRISA-N 1 0 481.593 3.915 50 30 JHEARO CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102501599 130155567 /nfs/dbraw/zinc/15/55/67/130155567.db2.gz RBCOVIBVXVTVLF-AYWGPLOBSA-N 1 0 483.996 3.550 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102522879 130175267 /nfs/dbraw/zinc/17/52/67/130175267.db2.gz BHQQKXPOGWAOSZ-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102720218 130266171 /nfs/dbraw/zinc/26/61/71/130266171.db2.gz QKRBZTGRMBEMJR-NXLSWJSLSA-N 1 0 482.577 3.864 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102883384 130363961 /nfs/dbraw/zinc/36/39/61/130363961.db2.gz XDTJUVXEQJDYPK-PGVNHDJNSA-N 1 0 497.393 3.779 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102885511 130366167 /nfs/dbraw/zinc/36/61/67/130366167.db2.gz VYLOPGBNZZVDRC-ZHHPLPSFSA-N 1 0 468.550 3.561 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102887959 130369203 /nfs/dbraw/zinc/36/92/03/130369203.db2.gz QGQGSBBLNDBQKI-NXLSWJSLSA-N 1 0 482.577 3.953 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102891839 130373307 /nfs/dbraw/zinc/37/33/07/130373307.db2.gz MWGVPGJFCQLZGJ-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000102926951 130398918 /nfs/dbraw/zinc/39/89/18/130398918.db2.gz JKYAGFDLVZZXOV-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308889 518298530 /nfs/dbraw/zinc/29/85/30/518298530.db2.gz YKHPRJGYAYSZLC-DHLKQENFSA-N 1 0 484.662 3.709 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305511 518310119 /nfs/dbraw/zinc/31/01/19/518310119.db2.gz TVJZPSHJKJZBCU-JOCHJYFZSA-N 1 0 461.562 3.863 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C1CC1 ZINC000036309121 518981414 /nfs/dbraw/zinc/98/14/14/518981414.db2.gz NLBHGUKYXDEQNJ-XUZZJYLKSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009239826 519046804 /nfs/dbraw/zinc/04/68/04/519046804.db2.gz INQUHHWSODULMG-MRJHHRETSA-N 1 0 485.378 3.997 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009436601 519778535 /nfs/dbraw/zinc/77/85/35/519778535.db2.gz IRWROCZFVADCMR-OAQYLSRUSA-N 1 0 453.495 3.522 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccs1 ZINC000009234600 520596100 /nfs/dbraw/zinc/59/61/00/520596100.db2.gz MHZVJOXKVIRJDU-PGVNHDJNSA-N 1 0 452.580 3.858 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc(OC)c1 ZINC000009177208 520597002 /nfs/dbraw/zinc/59/70/02/520597002.db2.gz OQZHWIQJODAQQJ-ZZIWUOEGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 ZINC000009042310 520599867 /nfs/dbraw/zinc/59/98/67/520599867.db2.gz VQKRTROYSRLUDG-NHFXJNLRSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016731141 520655978 /nfs/dbraw/zinc/65/59/78/520655978.db2.gz MTVIXMCPVCGNJL-QFIPXVFZSA-N 1 0 468.525 3.841 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009244344 520771745 /nfs/dbraw/zinc/77/17/45/520771745.db2.gz VWYKVENLYHHIAK-SBXHHDGASA-N 1 0 482.577 3.809 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000009065507 520875749 /nfs/dbraw/zinc/87/57/49/520875749.db2.gz NBPOZTMHFWBSPD-FQEVSTJZSA-N 1 0 473.913 3.787 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000009067627 520875958 /nfs/dbraw/zinc/87/59/58/520875958.db2.gz DXNQFOQRFYHXQS-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009333760 521233419 /nfs/dbraw/zinc/23/34/19/521233419.db2.gz BQRRKDVHOPIXMD-JBCNATCCSA-N 1 0 458.580 3.919 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1 ZINC000102888479 535508799 /nfs/dbraw/zinc/50/87/99/535508799.db2.gz QRKPEKPUJGGJFB-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000008816836 554699042 /nfs/dbraw/zinc/69/90/42/554699042.db2.gz FIRVMOCMGGOGAC-OAQYLSRUSA-N 1 0 450.514 3.620 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008900261 554792412 /nfs/dbraw/zinc/79/24/12/554792412.db2.gz YACTXAXKLVFINV-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008996761 554857901 /nfs/dbraw/zinc/85/79/01/554857901.db2.gz LRYQKMJQODMLLE-QHCPKHFHSA-N 1 0 466.534 3.733 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1 ZINC000019882171 555527400 /nfs/dbraw/zinc/52/74/00/555527400.db2.gz BLKVUOCKOPLUCA-LJQANCHMSA-N 1 0 458.356 3.764 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000019972603 555573984 /nfs/dbraw/zinc/57/39/84/555573984.db2.gz BAVNYGPDLXUPOJ-QHCPKHFHSA-N 1 0 482.577 3.941 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000019972587 555574098 /nfs/dbraw/zinc/57/40/98/555574098.db2.gz ZBKWKNDKBMDFPD-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000020130681 555655868 /nfs/dbraw/zinc/65/58/68/555655868.db2.gz HZLFSNPRZCPHLW-QFIPXVFZSA-N 1 0 483.521 3.532 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1 ZINC000020133185 555657476 /nfs/dbraw/zinc/65/74/76/555657476.db2.gz NDSNSRCYSUSGKR-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020150062 555666089 /nfs/dbraw/zinc/66/60/89/555666089.db2.gz KIMOJKYKQVOPPN-HXUWFJFHSA-N 1 0 473.595 3.697 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020150167 555666356 /nfs/dbraw/zinc/66/63/56/555666356.db2.gz WAZGTWLQECZSGG-DEOSSOPVSA-N 1 0 474.561 3.719 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC)cc1 ZINC000020193128 555694311 /nfs/dbraw/zinc/69/43/11/555694311.db2.gz PCBKWSVIBXXGKB-QHCPKHFHSA-N 1 0 466.534 3.734 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020193369 555694598 /nfs/dbraw/zinc/69/45/98/555694598.db2.gz UFAXPLDBXIUPJG-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2OC)c1C ZINC000020193292 555694612 /nfs/dbraw/zinc/69/46/12/555694612.db2.gz VXQHBMQFCRCTGQ-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219341 555713763 /nfs/dbraw/zinc/71/37/63/555713763.db2.gz DQJIELFJEMNKDJ-DEOSSOPVSA-N 1 0 478.545 3.553 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219814 555716098 /nfs/dbraw/zinc/71/60/98/555716098.db2.gz BCXLYUFCZJSWJQ-HSZRJFAPSA-N 1 0 494.544 3.989 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263478 555745887 /nfs/dbraw/zinc/74/58/87/555745887.db2.gz XDVOVAWFVJOSNS-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020264487 555746988 /nfs/dbraw/zinc/74/69/88/555746988.db2.gz SSXXDUYGBAPWTE-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020310759 555769586 /nfs/dbraw/zinc/76/95/86/555769586.db2.gz JNLIIQCRTMNDPC-QHCPKHFHSA-N 1 0 480.561 3.797 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 ZINC000020329048 555775231 /nfs/dbraw/zinc/77/52/31/555775231.db2.gz UAWJAXOMQDCOMK-OAQYLSRUSA-N 1 0 456.564 3.830 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CC[NH+](C)C ZINC000024192882 556125693 /nfs/dbraw/zinc/12/56/93/556125693.db2.gz HURTYLCSIFASHR-MHZLTWQESA-N 1 0 479.552 3.575 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024193093 556126361 /nfs/dbraw/zinc/12/63/61/556126361.db2.gz BUFWZCZUMGYLEN-NDEPHWFRSA-N 1 0 493.579 3.965 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]32)C1=O ZINC000017819947 556267282 /nfs/dbraw/zinc/26/72/82/556267282.db2.gz WGJAWYUVNXYFHY-JWHHMDNQSA-N 1 0 451.526 3.755 50 30 JHEARO COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054050 563206440 /nfs/dbraw/zinc/20/64/40/563206440.db2.gz CWBDUBBIAAMUBW-NRFANRHFSA-N 1 0 458.566 3.552 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000008462393 569591861 /nfs/dbraw/zinc/59/18/61/569591861.db2.gz HDTTYAXMDKSGRE-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054007 569594143 /nfs/dbraw/zinc/59/41/43/569594143.db2.gz YXEDHNRSSNKIGP-XMMPIXPASA-N 1 0 476.584 3.876 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C ZINC000102175462 569810773 /nfs/dbraw/zinc/81/07/73/569810773.db2.gz HBLFDQBUFNTHAZ-AYWGPLOBSA-N 1 0 481.549 3.921 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102433975 569813114 /nfs/dbraw/zinc/81/31/14/569813114.db2.gz WRKFEMBQVHWTFB-FEYWKWKCSA-N 1 0 452.551 3.857 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102870673 569825742 /nfs/dbraw/zinc/82/57/42/569825742.db2.gz XDNOKJRZZBCVLD-WZLGSTDNSA-N 1 0 473.529 3.727 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000102930730 569828182 /nfs/dbraw/zinc/82/81/82/569828182.db2.gz PCWGJWHHPLRODX-MRJHHRETSA-N 1 0 487.622 3.931 50 30 JHEARO COc1ccc(C[NH+]2CCC(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)CC2)cc1 ZINC000218595242 569883478 /nfs/dbraw/zinc/88/34/78/569883478.db2.gz BIVONBSEVPQVTB-UHFFFAOYSA-N 1 0 460.603 3.995 50 30 JHEARO O[C@H](CON=C(c1ccncc1)c1ccc(Br)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000252616338 570086579 /nfs/dbraw/zinc/08/65/79/570086579.db2.gz JZSZHNXJTLRVBK-DEOSSOPVSA-N 1 0 495.421 3.796 50 30 JHEARO CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@]12O ZINC000253500646 570102370 /nfs/dbraw/zinc/10/23/70/570102370.db2.gz GUUQBVHAKHDDDB-LYKPDDLMSA-N 1 0 459.627 3.569 50 30 biogenic JHEARO CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009071150 124021832 /nfs/dbraw/zinc/02/18/32/124021832.db2.gz AADXJUVTEQXXLD-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009184849 124042444 /nfs/dbraw/zinc/04/24/44/124042444.db2.gz KCRRLPNTUGBACH-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000012615967 195054977 /nfs/dbraw/zinc/05/49/77/195054977.db2.gz CZLSEIYYWPAHHT-VWLOTQADSA-N 1 0 490.611 3.918 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309087 128384737 /nfs/dbraw/zinc/38/47/37/128384737.db2.gz YKPFROJBLVIBKF-QPPBQGQZSA-N 1 0 470.635 3.528 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000102490816 130144787 /nfs/dbraw/zinc/14/47/87/130144787.db2.gz AIBDAEHGQJWKLH-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102529052 130182205 /nfs/dbraw/zinc/18/22/05/130182205.db2.gz BSFCPCCTQMISHP-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000102711507 130258153 /nfs/dbraw/zinc/25/81/53/130258153.db2.gz MGJRRJFVXOTERW-NXLSWJSLSA-N 1 0 482.577 3.864 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102733993 130278215 /nfs/dbraw/zinc/27/82/15/130278215.db2.gz SQUALZSYGYMKCZ-AYWGPLOBSA-N 1 0 484.980 3.883 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102882971 130362793 /nfs/dbraw/zinc/36/27/93/130362793.db2.gz ZNBQGVONRCCRPN-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102897402 130379700 /nfs/dbraw/zinc/37/97/00/130379700.db2.gz JRLSDEGAFBCNNL-ZHHPLPSFSA-N 1 0 451.567 3.880 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000102925014 130394825 /nfs/dbraw/zinc/39/48/25/130394825.db2.gz UTPHLGLAGNFCOT-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000014943744 518272987 /nfs/dbraw/zinc/27/29/87/518272987.db2.gz IWLIFFRYHMNBMZ-LBCJCTBSSA-N 1 0 495.966 3.535 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309413 518295855 /nfs/dbraw/zinc/29/58/55/518295855.db2.gz XCJRZIFLXQZBIS-UPVQGACJSA-N 1 0 484.662 3.592 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146621 518304077 /nfs/dbraw/zinc/30/40/77/518304077.db2.gz LCUQEIIDPJXMRF-VXKWHMMOSA-N 1 0 464.459 3.850 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000015319947 518607356 /nfs/dbraw/zinc/60/73/56/518607356.db2.gz GTZCSJJQGXSSJR-VMVARHNHSA-N 1 0 491.591 3.821 50 30 JHEARO C=CCC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036310009 518713809 /nfs/dbraw/zinc/71/38/09/518713809.db2.gz DCHMODPNDPJTFO-CTNGQTDRSA-N 1 0 458.624 3.911 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)[C@H](C)C(C)(C)O ZINC000036310339 518750611 /nfs/dbraw/zinc/75/06/11/518750611.db2.gz HAQUVZGIEZRBDY-GCJKJVERSA-N 1 0 458.624 3.909 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000036308914 518982189 /nfs/dbraw/zinc/98/21/89/518982189.db2.gz KYIMFXPKETXYGE-REWPJTCUSA-N 1 0 491.053 3.934 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009045082 519010851 /nfs/dbraw/zinc/01/08/51/519010851.db2.gz MXNISEQRNZVOJG-AYWGPLOBSA-N 1 0 450.535 3.633 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009065422 519041022 /nfs/dbraw/zinc/04/10/22/519041022.db2.gz INQUHHWSODULMG-JBCNATCCSA-N 1 0 485.378 3.997 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219770 520422046 /nfs/dbraw/zinc/42/20/46/520422046.db2.gz UJCRTUSHGVQQDG-XMMPIXPASA-N 1 0 476.577 3.962 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1 ZINC000009135559 520596905 /nfs/dbraw/zinc/59/69/05/520596905.db2.gz WWTVAXNRJBRLAO-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000009046353 520649174 /nfs/dbraw/zinc/64/91/74/520649174.db2.gz ZZOWZMGBEFCKDP-MOBKVPTQSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000009374956 520650205 /nfs/dbraw/zinc/65/02/05/520650205.db2.gz XMFBGEUZCBRKII-AYWGPLOBSA-N 1 0 451.567 3.880 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 ZINC000009374954 520651360 /nfs/dbraw/zinc/65/13/60/520651360.db2.gz XMFBGEUZCBRKII-ZHHPLPSFSA-N 1 0 451.567 3.880 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000009274365 520651378 /nfs/dbraw/zinc/65/13/78/520651378.db2.gz JNIRIZSBNCVNHM-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009046707 524105286 /nfs/dbraw/zinc/10/52/86/524105286.db2.gz BAMUMNMQGJPGLJ-HOGKFDNTSA-N 1 0 464.518 3.823 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009320809 524110930 /nfs/dbraw/zinc/11/09/30/524110930.db2.gz AJFJMNLMJHATCU-HSZRJFAPSA-N 1 0 482.577 3.879 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)oc21 ZINC000009271549 524257197 /nfs/dbraw/zinc/25/71/97/524257197.db2.gz RZPHOAZDGFZCPF-JBCNATCCSA-N 1 0 452.482 3.954 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102625057 535417748 /nfs/dbraw/zinc/41/77/48/535417748.db2.gz ROWHJGLKSLBQEZ-ZHHPLPSFSA-N 1 0 470.541 3.995 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 ZINC000102891957 535508874 /nfs/dbraw/zinc/50/88/74/535508874.db2.gz JAYUAHFTKONRGQ-HOGKFDNTSA-N 1 0 454.523 3.513 50 30 JHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102873460 535545603 /nfs/dbraw/zinc/54/56/03/535545603.db2.gz CHHKFEPQYLQUPA-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102882199 536566586 /nfs/dbraw/zinc/56/65/86/536566586.db2.gz RMCBNXDTZOEBTG-NHFXJNLRSA-N 1 0 473.367 3.749 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008836977 554737287 /nfs/dbraw/zinc/73/72/87/554737287.db2.gz WUXBHKRPAMLLOW-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000009008037 554862243 /nfs/dbraw/zinc/86/22/43/554862243.db2.gz VEJKVGPYEHKAID-HSZRJFAPSA-N 1 0 451.567 3.955 50 30 biogenic JHEARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+]3CCCCC3)ccc21 ZINC000009138319 554933648 /nfs/dbraw/zinc/93/36/48/554933648.db2.gz RLUBWIDAITULBC-DEOSSOPVSA-N 1 0 480.012 3.876 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019882672 555527648 /nfs/dbraw/zinc/52/76/48/555527648.db2.gz ROOSFYCFJCRKCK-IBGZPJMESA-N 1 0 488.338 3.887 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000019938528 555556582 /nfs/dbraw/zinc/55/65/82/555556582.db2.gz PKKFEKFUJGSYOQ-JOCHJYFZSA-N 1 0 454.523 3.691 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000013712834 555590524 /nfs/dbraw/zinc/59/05/24/555590524.db2.gz SKGGGHUKIJSPNX-QFIPXVFZSA-N 1 0 488.968 3.896 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020064688 555624897 /nfs/dbraw/zinc/62/48/97/555624897.db2.gz SOYDZASWJPEFMC-JOCHJYFZSA-N 1 0 467.522 3.832 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000020149887 555665751 /nfs/dbraw/zinc/66/57/51/555665751.db2.gz YEFZZOIDRPNYLT-QHCPKHFHSA-N 1 0 494.544 3.989 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000020150111 555666377 /nfs/dbraw/zinc/66/63/77/555666377.db2.gz DKCUQNKAZDGJKR-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020193065 555693972 /nfs/dbraw/zinc/69/39/72/555693972.db2.gz BZXUQGZLSRGGID-FQEVSTJZSA-N 1 0 473.595 3.697 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000020219815 555716210 /nfs/dbraw/zinc/71/62/10/555716210.db2.gz AOWLDCPEDDPZJN-OAQYLSRUSA-N 1 0 479.489 3.880 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020228837 555719514 /nfs/dbraw/zinc/71/95/14/555719514.db2.gz OAUYPBXARGHZLS-IBGZPJMESA-N 1 0 459.340 3.598 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020231498 555721286 /nfs/dbraw/zinc/72/12/86/555721286.db2.gz KWSKOKKHZGMNOR-QFIPXVFZSA-N 1 0 488.968 3.896 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020263620 555745749 /nfs/dbraw/zinc/74/57/49/555745749.db2.gz PKCXWXMJZGPJKT-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000024147968 556124490 /nfs/dbraw/zinc/12/44/90/556124490.db2.gz VDCPQRXTBCGDHU-QHCPKHFHSA-N 1 0 464.518 3.980 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000026532731 556256119 /nfs/dbraw/zinc/25/61/19/556256119.db2.gz URSADQNVSUJERY-JOCHJYFZSA-N 1 0 456.514 3.768 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C)o1 ZINC000013127235 556343001 /nfs/dbraw/zinc/34/30/01/556343001.db2.gz KLULFDBANSLZCA-JOCHJYFZSA-N 1 0 450.539 3.854 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019794437 556373484 /nfs/dbraw/zinc/37/34/84/556373484.db2.gz QJLFJGYLJBZCLF-NRFANRHFSA-N 1 0 453.495 3.524 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000035361218 569682054 /nfs/dbraw/zinc/68/20/54/569682054.db2.gz KBUPCJZFFJTKRF-PMRWLBESSA-N 1 0 450.579 3.619 50 30 biogenic JHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051582 569707973 /nfs/dbraw/zinc/70/79/73/569707973.db2.gz ROHRUTAYOFATLK-UWSRHUHGSA-N 1 0 450.623 3.844 50 30 biogenic JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313564 569792221 /nfs/dbraw/zinc/79/22/21/569792221.db2.gz XTYQQIADFZNYJV-AYWGPLOBSA-N 1 0 450.535 3.633 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313813 569792294 /nfs/dbraw/zinc/79/22/94/569792294.db2.gz CEFFUTUUEMQSJX-WZLGSTDNSA-N 1 0 462.546 3.558 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000101313964 569792428 /nfs/dbraw/zinc/79/24/28/569792428.db2.gz DKZLFTNVACMLFN-IUKMQXEJSA-N 1 0 492.572 3.786 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101864272 569806563 /nfs/dbraw/zinc/80/65/63/569806563.db2.gz UIJHORLSXPZXSR-MOBKVPTQSA-N 1 0 467.522 3.613 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175624 569810885 /nfs/dbraw/zinc/81/08/85/569810885.db2.gz SPNIEDALIJKYHE-ZHHPLPSFSA-N 1 0 451.567 3.798 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102928543 569827166 /nfs/dbraw/zinc/82/71/66/569827166.db2.gz AZRGBBORNQMMHE-IIHDFJPDSA-N 1 0 494.588 3.878 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102929927 569827908 /nfs/dbraw/zinc/82/79/08/569827908.db2.gz GWLKDHQUYRNIFK-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@H]1c1ccccc1Cl ZINC000103232313 569834033 /nfs/dbraw/zinc/83/40/33/569834033.db2.gz VURBFLHRSBMGHQ-QFIPXVFZSA-N 1 0 487.025 3.808 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1 ZINC000230111605 570045053 /nfs/dbraw/zinc/04/50/53/570045053.db2.gz FATNKPJJLDJODW-ZJSXRUAMSA-N 1 0 470.635 3.589 50 30 JHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000020612086 195185867 /nfs/dbraw/zinc/18/58/67/195185867.db2.gz ROHRUTAYOFATLK-XKMUKXQASA-N 1 0 450.623 3.844 50 30 biogenic JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102514046 130167624 /nfs/dbraw/zinc/16/76/24/130167624.db2.gz DVVSZAHVJQCHFR-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102720220 130266211 /nfs/dbraw/zinc/26/62/11/130266211.db2.gz QKRBZTGRMBEMJR-SBXHHDGASA-N 1 0 482.577 3.864 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000102880705 130356972 /nfs/dbraw/zinc/35/69/72/130356972.db2.gz YACTXAXKLVFINV-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000102882406 130360763 /nfs/dbraw/zinc/36/07/63/130360763.db2.gz OURRJNBOXGLJCR-JBCNATCCSA-N 1 0 486.952 3.509 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102887283 130368473 /nfs/dbraw/zinc/36/84/73/130368473.db2.gz XGYDMLFAAIIKLC-ZHHPLPSFSA-N 1 0 452.551 3.945 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146620 518313417 /nfs/dbraw/zinc/31/34/17/518313417.db2.gz LCUQEIIDPJXMRF-YADHBBJMSA-N 1 0 464.459 3.850 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309773 518980789 /nfs/dbraw/zinc/98/07/89/518980789.db2.gz ZYAQFKLLJPJQTR-REWPJTCUSA-N 1 0 476.614 3.666 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3O)CC2)C1=O ZINC000012163518 519340554 /nfs/dbraw/zinc/34/05/54/519340554.db2.gz DJZHNJQHRRJVHX-NDEPHWFRSA-N 1 0 475.589 3.560 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009069517 520430927 /nfs/dbraw/zinc/43/09/27/520430927.db2.gz ZBRJHMUUAIWQFY-MOBKVPTQSA-N 1 0 456.514 3.606 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009357411 520466345 /nfs/dbraw/zinc/46/63/45/520466345.db2.gz OHANEKXOSBAUPZ-GOBYDPEUSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 ZINC000009437251 520598941 /nfs/dbraw/zinc/59/89/41/520598941.db2.gz HPPDMPQKLBYBSA-MRJHHRETSA-N 1 0 456.564 3.673 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219774 520599803 /nfs/dbraw/zinc/59/98/03/520599803.db2.gz JUUKEWXMJNWKSH-HSZRJFAPSA-N 1 0 491.548 3.861 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019787441 520653575 /nfs/dbraw/zinc/65/35/75/520653575.db2.gz VVONKGWFFDSTRF-VUPRTPEBSA-N 1 0 450.535 3.721 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009066996 521233304 /nfs/dbraw/zinc/23/33/04/521233304.db2.gz WOJXOLCENQIKCD-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009185013 521233873 /nfs/dbraw/zinc/23/38/73/521233873.db2.gz LHXDGNHLSIVWBE-ZHHPLPSFSA-N 1 0 470.541 3.997 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccnc2)c1C ZINC000012468396 521361417 /nfs/dbraw/zinc/36/14/17/521361417.db2.gz NYNOWEOJUQZUIQ-QFIPXVFZSA-N 1 0 482.581 3.513 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000009042611 523370964 /nfs/dbraw/zinc/37/09/64/523370964.db2.gz RHJUXSVHCDMVGZ-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000009240688 523372055 /nfs/dbraw/zinc/37/20/55/523372055.db2.gz QXQIGQNACAWQSE-YDJIHCHBSA-N 1 0 473.913 3.630 50 30 JHEARO C[C@@H]1CC[C@H]2[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020412693 524715054 /nfs/dbraw/zinc/71/50/54/524715054.db2.gz WVGDXNVLHFQIGG-HGQBLIRHSA-N 1 0 450.623 3.843 50 30 biogenic JHEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009358326 524746895 /nfs/dbraw/zinc/74/68/95/524746895.db2.gz ICKNRVTULLHQFT-HSZRJFAPSA-N 1 0 452.551 3.870 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009301891 524889111 /nfs/dbraw/zinc/88/91/11/524889111.db2.gz RWQSNJOBVWTUEH-ZHHPLPSFSA-N 1 0 494.544 3.832 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000009008744 526688884 /nfs/dbraw/zinc/68/88/84/526688884.db2.gz GVEAYWLFVUZOJQ-MRXNPFEDSA-N 1 0 464.385 3.662 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000009271533 527176382 /nfs/dbraw/zinc/17/63/82/527176382.db2.gz UHPGYGQNLJNAEK-NRFANRHFSA-N 1 0 497.393 3.935 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 ZINC000102528145 535508185 /nfs/dbraw/zinc/50/81/85/535508185.db2.gz QHIKJGRPICSXIR-HFEWCJDKSA-N 1 0 467.566 3.572 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000102550190 535509207 /nfs/dbraw/zinc/50/92/07/535509207.db2.gz NITWEDCRJWEREE-ZHHPLPSFSA-N 1 0 468.525 3.751 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102483693 535687628 /nfs/dbraw/zinc/68/76/28/535687628.db2.gz CBGTVQNAZILGAK-SBXHHDGASA-N 1 0 482.577 3.871 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008835979 554735428 /nfs/dbraw/zinc/73/54/28/554735428.db2.gz NQJSGJFKJPWYEI-FQEVSTJZSA-N 1 0 473.913 3.787 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccccc1OC ZINC000008837023 554737538 /nfs/dbraw/zinc/73/75/38/554737538.db2.gz WEJYFOFDCNXWLT-UVDRRRQGSA-N 1 0 476.577 3.805 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008837600 554738593 /nfs/dbraw/zinc/73/85/93/554738593.db2.gz AKRNRNMWPGIMDR-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008902747 554796555 /nfs/dbraw/zinc/79/65/55/554796555.db2.gz LGKIMWOXOTUABN-MOBKVPTQSA-N 1 0 488.968 3.739 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000009007959 554861911 /nfs/dbraw/zinc/86/19/11/554861911.db2.gz SZIQFDWZVZHLQV-FQEVSTJZSA-N 1 0 473.367 3.906 50 30 JHEARO CCOc1ccc(NC(=O)[C@H]2c3cccc[n+]3CC(=O)N2c2ccc(Br)cc2)cc1 ZINC000013366974 555389158 /nfs/dbraw/zinc/38/91/58/555389158.db2.gz IVIGGULCSLZMDK-JOCHJYFZSA-O 1 0 467.343 3.862 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000019938527 555556514 /nfs/dbraw/zinc/55/65/14/555556514.db2.gz PKKFEKFUJGSYOQ-QFIPXVFZSA-N 1 0 454.523 3.691 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019972608 555574423 /nfs/dbraw/zinc/57/44/23/555574423.db2.gz IAKWJXZWAVVSCU-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000020057191 555620365 /nfs/dbraw/zinc/62/03/65/555620365.db2.gz ZRRZXYNMIMWCCH-FQEVSTJZSA-N 1 0 458.942 3.887 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020109593 555645526 /nfs/dbraw/zinc/64/55/26/555645526.db2.gz IOVULHZHOVLNQY-QHCPKHFHSA-N 1 0 483.996 3.611 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1 ZINC000020149810 555665422 /nfs/dbraw/zinc/66/54/22/555665422.db2.gz ALAWDRDDXZBECD-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc(OC)c1 ZINC000020219797 555715816 /nfs/dbraw/zinc/71/58/16/555715816.db2.gz KLZDRFBJLIGDDO-DEOSSOPVSA-N 1 0 476.577 3.962 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219768 555715886 /nfs/dbraw/zinc/71/58/86/555715886.db2.gz XGIFRAUKIXKFOF-HSZRJFAPSA-N 1 0 462.550 3.571 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020232149 555722134 /nfs/dbraw/zinc/72/21/34/555722134.db2.gz GLOXOJVKBWHOFY-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147353 556123823 /nfs/dbraw/zinc/12/38/23/556123823.db2.gz DPIGIZBBLVJDNL-MHZLTWQESA-N 1 0 479.552 3.575 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000018085238 556285524 /nfs/dbraw/zinc/28/55/24/556285524.db2.gz MBBMUUOHZKVPFT-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO C=CCn1c(SCC(=O)NC[C@H](c2ccccc2)[NH+](C)C)nc2sc3c(c2c1=O)CCC3 ZINC000032945182 556559988 /nfs/dbraw/zinc/55/99/88/556559988.db2.gz QLYGLZJKYFZMPF-GOSISDBHSA-N 1 0 468.648 3.644 50 30 JHEARO O[C@H](COC(C(F)(F)F)C(F)(F)F)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000053387185 569589140 /nfs/dbraw/zinc/58/91/40/569589140.db2.gz JRROWDOYTFYBON-ZDUSSCGKSA-N 1 0 454.333 3.698 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000101297235 569790000 /nfs/dbraw/zinc/79/00/00/569790000.db2.gz FLQJGZHBJRORQD-ZZIWUOEGSA-N 1 0 474.561 3.581 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313818 569792278 /nfs/dbraw/zinc/79/22/78/569792278.db2.gz CEFFUTUUEMQSJX-VAGBDARLSA-N 1 0 462.546 3.558 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000102169347 569810517 /nfs/dbraw/zinc/81/05/17/569810517.db2.gz QWOCYLUEDDJITP-ZHHPLPSFSA-N 1 0 451.567 3.798 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000102175543 569810759 /nfs/dbraw/zinc/81/07/59/569810759.db2.gz HBFCXNUOSIWKAC-ZHHPLPSFSA-N 1 0 451.567 3.798 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000102933005 569829005 /nfs/dbraw/zinc/82/90/05/569829005.db2.gz IPRYJXSATHOHEF-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245327893 570065537 /nfs/dbraw/zinc/06/55/37/570065537.db2.gz KYIMFXPKETXYGE-NZQKXSOJSA-N 1 0 491.053 3.934 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245329230 570066125 /nfs/dbraw/zinc/06/61/25/570066125.db2.gz RPUMMOLSPRVFPR-JTHBVZDNSA-N 1 0 472.651 3.755 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102482786 130136313 /nfs/dbraw/zinc/13/63/13/130136313.db2.gz WJTFCYVUWBBCCP-MOBKVPTQSA-N 1 0 467.522 3.675 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102491534 130145793 /nfs/dbraw/zinc/14/57/93/130145793.db2.gz WCFSPNIGBDMXHP-SBXHHDGASA-N 1 0 474.561 3.563 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102514040 130167646 /nfs/dbraw/zinc/16/76/46/130167646.db2.gz DVVSZAHVJQCHFR-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102518145 130171160 /nfs/dbraw/zinc/17/11/60/130171160.db2.gz HXQGQUPAJCJDOD-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000102521163 130173618 /nfs/dbraw/zinc/17/36/18/130173618.db2.gz MWIBQBUMCRTGCC-PGVNHDJNSA-N 1 0 497.393 3.779 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102536574 130191488 /nfs/dbraw/zinc/19/14/88/130191488.db2.gz QBEPZNWWEJEVIG-PGVNHDJNSA-N 1 0 466.969 3.978 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102605151 130222097 /nfs/dbraw/zinc/22/20/97/130222097.db2.gz KNJFDBVEPVDYFR-MRJHHRETSA-N 1 0 458.942 3.818 50 30 JHEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccnc3)cc2)c1 ZINC000102693855 130240573 /nfs/dbraw/zinc/24/05/73/130240573.db2.gz VNTWPZSSELJZIE-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102721171 130267043 /nfs/dbraw/zinc/26/70/43/130267043.db2.gz JRNIOCGMLITFKD-AYWGPLOBSA-N 1 0 450.535 3.565 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000102864504 130335653 /nfs/dbraw/zinc/33/56/53/130335653.db2.gz LHZKHJVORKZAIN-GOBYDPEUSA-N 1 0 492.572 3.560 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 ZINC000102880885 130357535 /nfs/dbraw/zinc/35/75/35/130357535.db2.gz HKECDCKZXVMLMJ-MOBKVPTQSA-N 1 0 464.953 3.817 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102881411 130358214 /nfs/dbraw/zinc/35/82/14/130358214.db2.gz DRYFFEDWHALNMJ-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102888670 130369534 /nfs/dbraw/zinc/36/95/34/130369534.db2.gz WXHBRUHCHLGIFJ-AYWGPLOBSA-N 1 0 482.577 3.864 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102888672 130369546 /nfs/dbraw/zinc/36/95/46/130369546.db2.gz WXHBRUHCHLGIFJ-ZHHPLPSFSA-N 1 0 482.577 3.864 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000036310220 518750384 /nfs/dbraw/zinc/75/03/84/518750384.db2.gz LSRPKSAYXIMZIB-GCJKJVERSA-N 1 0 458.624 3.909 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309152 518991681 /nfs/dbraw/zinc/99/16/81/518991681.db2.gz HBKYAZULEUYQNZ-QPPBQGQZSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305765 518991999 /nfs/dbraw/zinc/99/19/99/518991999.db2.gz PZZNNWWUHMMNRW-JOCHJYFZSA-N 1 0 481.593 3.900 50 30 JHEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000014991556 519070983 /nfs/dbraw/zinc/07/09/83/519070983.db2.gz HJCSGCIPUDGUJL-OAQYLSRUSA-N 1 0 459.594 3.711 50 30 JHEARO C=CCn1c2cc3c(cc2cc(CN2CCC([N@@H+]4CCC[C@H](C(=O)OCC)C4)CC2)c1=O)CCC3 ZINC000012454459 519261520 /nfs/dbraw/zinc/26/15/20/519261520.db2.gz GXCKELMHJUUONY-QHCPKHFHSA-N 1 0 477.649 3.916 50 30 JHEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014744734 519289616 /nfs/dbraw/zinc/28/96/16/519289616.db2.gz FLXHPAPAOXJQSN-QHCPKHFHSA-N 1 0 457.622 3.599 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O ZINC000012190099 519342264 /nfs/dbraw/zinc/34/22/64/519342264.db2.gz LHBVTUVNDIVOMF-MUUNZHRXSA-N 1 0 459.590 3.854 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(COC)o3)CC2)C1=O ZINC000012036168 519342330 /nfs/dbraw/zinc/34/23/30/519342330.db2.gz OABYXPSLGQOJSQ-HHHXNRCGSA-N 1 0 463.578 3.585 50 30 JHEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000009243407 519865509 /nfs/dbraw/zinc/86/55/09/519865509.db2.gz UTRBLZJAGOGRAI-LYJWTBIJSA-N 1 0 487.556 3.717 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009072292 520328380 /nfs/dbraw/zinc/32/83/80/520328380.db2.gz AWZSMKAOKKLRHC-OAQYLSRUSA-N 1 0 453.495 3.524 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009234872 520596441 /nfs/dbraw/zinc/59/64/41/520596441.db2.gz HUYXQLACLYEIIY-COUQNMRISA-N 1 0 491.548 3.705 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009042072 520598712 /nfs/dbraw/zinc/59/87/12/520598712.db2.gz IPHCVTFAYWHHOA-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009275240 520599945 /nfs/dbraw/zinc/59/99/45/520599945.db2.gz CIBZZZLEMWYQRG-WOOAAIBNSA-N 1 0 472.567 3.822 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccccc1OC ZINC000020219788 520600100 /nfs/dbraw/zinc/60/01/00/520600100.db2.gz WDPIHCFAEHBFHL-XMMPIXPASA-N 1 0 476.577 3.962 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020230105 520602862 /nfs/dbraw/zinc/60/28/62/520602862.db2.gz BKQAMHJVGXVJKQ-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353434 520651784 /nfs/dbraw/zinc/65/17/84/520651784.db2.gz SBSZDPUYYHJBEE-HOGKFDNTSA-N 1 0 467.522 3.675 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008922541 520652176 /nfs/dbraw/zinc/65/21/76/520652176.db2.gz YRWNADYNOLJUTK-MOBKVPTQSA-N 1 0 456.514 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312182 520653528 /nfs/dbraw/zinc/65/35/28/520653528.db2.gz GSUZVZBVUZUVNY-VAGBDARLSA-N 1 0 464.562 3.782 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518965 521238783 /nfs/dbraw/zinc/23/87/83/521238783.db2.gz OUSIXWOHBKBUPI-SSOJOUAXSA-N 1 0 494.588 3.947 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009123742 523375258 /nfs/dbraw/zinc/37/52/58/523375258.db2.gz IFOVQXUHKRUSEQ-ZHHPLPSFSA-N 1 0 452.551 3.811 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000012468799 523549980 /nfs/dbraw/zinc/54/99/80/523549980.db2.gz LDQSRBGUBBBLQF-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1 ZINC000009071046 523551390 /nfs/dbraw/zinc/55/13/90/523551390.db2.gz NAQZIDFVOBIXNY-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009403376 525221365 /nfs/dbraw/zinc/22/13/65/525221365.db2.gz WTRVPERZVWNLNV-QMHKHESXSA-N 1 0 450.535 3.549 50 30 JHEARO Cc1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1C ZINC000009348215 525701712 /nfs/dbraw/zinc/70/17/12/525701712.db2.gz BDLGOSCLGVCWKT-UHFFFAOYSA-O 1 0 498.378 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 ZINC000102512615 535507299 /nfs/dbraw/zinc/50/72/99/535507299.db2.gz HGZFQAGWVOIOGD-COUQNMRISA-N 1 0 481.593 3.880 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008836163 554735933 /nfs/dbraw/zinc/73/59/33/554735933.db2.gz SEBYFHKBEAHQEN-NHFXJNLRSA-N 1 0 473.595 3.541 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008837048 554737527 /nfs/dbraw/zinc/73/75/27/554737527.db2.gz BCZAIHYAFSZQAW-NRFANRHFSA-N 1 0 452.942 3.826 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccccc1OC ZINC000008837022 554737583 /nfs/dbraw/zinc/73/75/83/554737583.db2.gz WEJYFOFDCNXWLT-ZZIWUOEGSA-N 1 0 476.577 3.805 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008837601 554738646 /nfs/dbraw/zinc/73/86/46/554738646.db2.gz AKRNRNMWPGIMDR-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000008900875 554793713 /nfs/dbraw/zinc/79/37/13/554793713.db2.gz HQIHECFLFJFSOC-HSZRJFAPSA-N 1 0 451.567 3.955 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008905348 554799686 /nfs/dbraw/zinc/79/96/86/554799686.db2.gz QWXMFEFJTOLRRF-MOBKVPTQSA-N 1 0 456.539 3.759 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009008044 554862214 /nfs/dbraw/zinc/86/22/14/554862214.db2.gz BEEIJSFRMRZGFQ-HXUWFJFHSA-N 1 0 473.957 3.602 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928930 555545074 /nfs/dbraw/zinc/54/50/74/555545074.db2.gz XVCZEPDCZZABOV-XMMPIXPASA-N 1 0 480.561 3.717 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019972574 555574126 /nfs/dbraw/zinc/57/41/26/555574126.db2.gz IDVALCMXQRUHQV-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000020065504 555625164 /nfs/dbraw/zinc/62/51/64/555625164.db2.gz YDWMYWBSBCANBX-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020150042 555666103 /nfs/dbraw/zinc/66/61/03/555666103.db2.gz UJHMJQUJTUWWDD-JOCHJYFZSA-N 1 0 450.491 3.590 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228678 555719079 /nfs/dbraw/zinc/71/90/79/555719079.db2.gz VZYCTDQVYJJNFV-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309893 555767587 /nfs/dbraw/zinc/76/75/87/555767587.db2.gz YKRZQWRPWLLWHX-HSZRJFAPSA-N 1 0 452.551 3.938 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024116206 556122393 /nfs/dbraw/zinc/12/23/93/556122393.db2.gz PESQMSCDLMRLMI-QHCPKHFHSA-N 1 0 450.535 3.708 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019787443 556370000 /nfs/dbraw/zinc/37/00/00/556370000.db2.gz VVONKGWFFDSTRF-HGCVRZETSA-N 1 0 450.535 3.721 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000101072361 569781399 /nfs/dbraw/zinc/78/13/99/569781399.db2.gz NNXRULCPSFEHKP-UYTDBDHRSA-N 1 0 464.385 3.506 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000101072266 569781433 /nfs/dbraw/zinc/78/14/33/569781433.db2.gz KGNYPWLKHKRILM-GROYHEBESA-N 1 0 478.412 3.896 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175620 569810809 /nfs/dbraw/zinc/81/08/09/569810809.db2.gz SPNIEDALIJKYHE-AYWGPLOBSA-N 1 0 451.567 3.798 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102861561 569825035 /nfs/dbraw/zinc/82/50/35/569825035.db2.gz CDTJGZKNILRFNZ-NXLSWJSLSA-N 1 0 474.561 3.563 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 ZINC000102928108 569826851 /nfs/dbraw/zinc/82/68/51/569826851.db2.gz HLZDMGNPZOPVCU-MOBKVPTQSA-N 1 0 464.953 3.817 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930580 569828091 /nfs/dbraw/zinc/82/80/91/569828091.db2.gz QQLYBDAUQLTLNC-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000105003424 569849393 /nfs/dbraw/zinc/84/93/93/569849393.db2.gz XBUFHCXWEAQOMU-QPPBQGQZSA-N 1 0 472.651 3.835 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000105004405 569849706 /nfs/dbraw/zinc/84/97/06/569849706.db2.gz NFGNGQIVZGRVBL-GBXCKJPGSA-N 1 0 488.650 3.537 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217613206 569880529 /nfs/dbraw/zinc/88/05/29/569880529.db2.gz LWGMZSXGBRSPCX-JNZBYCBKSA-N 1 0 477.564 3.825 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@H]1CCCO1 ZINC000245329249 570066114 /nfs/dbraw/zinc/06/61/14/570066114.db2.gz RXWZAUHHMKIVHV-DNQXCXABSA-N 1 0 467.610 3.570 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000248204860 570076160 /nfs/dbraw/zinc/07/61/60/570076160.db2.gz AKEKEHGOZRVUMT-OJZVVMIASA-N 1 0 496.032 3.989 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009271492 124074134 /nfs/dbraw/zinc/07/41/34/124074134.db2.gz YBTKKPMGVCOVIR-BUANBSPESA-N 1 0 476.577 3.723 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000012615738 195054985 /nfs/dbraw/zinc/05/49/85/195054985.db2.gz GZPZIHXRZWFRPH-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102490866 130144825 /nfs/dbraw/zinc/14/48/25/130144825.db2.gz PPXTXCFPVKUIEK-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000102490828 130144899 /nfs/dbraw/zinc/14/48/99/130144899.db2.gz AIBDAEHGQJWKLH-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 ZINC000102514679 130168109 /nfs/dbraw/zinc/16/81/09/130168109.db2.gz WJETULOMFDONHT-OBVHCKHUSA-N 1 0 487.984 3.835 50 30 JHEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102618348 130225353 /nfs/dbraw/zinc/22/53/53/130225353.db2.gz GZFJDPWHBROAAJ-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccnc3)cc2)c1 ZINC000102693858 130240597 /nfs/dbraw/zinc/24/05/97/130240597.db2.gz VNTWPZSSELJZIE-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000102925016 130394948 /nfs/dbraw/zinc/39/49/48/130394948.db2.gz UTPHLGLAGNFCOT-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305338 518991910 /nfs/dbraw/zinc/99/19/10/518991910.db2.gz KCEUONGLAIPSIT-JOCHJYFZSA-N 1 0 481.593 3.900 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 ZINC000009008924 520597788 /nfs/dbraw/zinc/59/77/88/520597788.db2.gz ONXATOOHNFIRFK-HOGKFDNTSA-N 1 0 463.534 3.990 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 ZINC000009176545 520601277 /nfs/dbraw/zinc/60/12/77/520601277.db2.gz QOTJHWHMXCJILV-YDJIHCHBSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OC)cc1 ZINC000016741842 520657106 /nfs/dbraw/zinc/65/71/06/520657106.db2.gz OOPUEVSLSXMVMP-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1Cl ZINC000016733708 520876534 /nfs/dbraw/zinc/87/65/34/520876534.db2.gz GLWROSBUCSHSLS-JOCHJYFZSA-N 1 0 488.968 3.983 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009008437 521232833 /nfs/dbraw/zinc/23/28/33/521232833.db2.gz ZUQKQYUGGOHIBH-YDJIHCHBSA-N 1 0 457.596 3.922 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c1C ZINC000009045848 521359437 /nfs/dbraw/zinc/35/94/37/521359437.db2.gz OFWKZOJUCIILTN-QFIPXVFZSA-N 1 0 467.566 3.647 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020443809 521425405 /nfs/dbraw/zinc/42/54/05/521425405.db2.gz AMLUTDJTJZQFHD-HJPURHCSSA-N 1 0 450.535 3.549 50 30 JHEARO COc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)[NH2+]C(C)(C)C4)CC3=O)n2)cc1OC ZINC000009420935 523162877 /nfs/dbraw/zinc/16/28/77/523162877.db2.gz VGRUYVOGONCACC-UHFFFAOYSA-N 1 0 456.612 3.649 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000009044976 523373086 /nfs/dbraw/zinc/37/30/86/523373086.db2.gz ALDOSTUTTVAUKP-AYWGPLOBSA-N 1 0 466.578 3.985 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000009044972 523374146 /nfs/dbraw/zinc/37/41/46/523374146.db2.gz ALDOSTUTTVAUKP-ZHHPLPSFSA-N 1 0 466.578 3.985 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1 ZINC000009071041 523553590 /nfs/dbraw/zinc/55/35/90/523553590.db2.gz NAQZIDFVOBIXNY-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000009046165 524020821 /nfs/dbraw/zinc/02/08/21/524020821.db2.gz BJPTYRNTKBWATP-QFIPXVFZSA-N 1 0 467.566 3.681 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009334439 524054033 /nfs/dbraw/zinc/05/40/33/524054033.db2.gz LZNNHVXPODURCC-WOOAAIBNSA-N 1 0 461.331 3.962 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009244205 525222723 /nfs/dbraw/zinc/22/27/23/525222723.db2.gz HOCZOGGKTJIHRG-HSZRJFAPSA-N 1 0 468.550 3.631 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009244204 525390861 /nfs/dbraw/zinc/39/08/61/525390861.db2.gz HOCZOGGKTJIHRG-QHCPKHFHSA-N 1 0 468.550 3.631 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 ZINC000009271693 525552015 /nfs/dbraw/zinc/55/20/15/525552015.db2.gz NYBRHODOLDKIBO-HSZRJFAPSA-N 1 0 489.532 3.619 50 30 JHEARO O[C@H](CO/N=C(/c1ccc(Br)cc1)c1cccnc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000022590337 526283843 /nfs/dbraw/zinc/28/38/43/526283843.db2.gz OJRJCLYKOBSERV-ZUSYLBMNSA-N 1 0 495.421 3.796 50 30 JHEARO N#CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022781198 526487859 /nfs/dbraw/zinc/48/78/59/526487859.db2.gz FXDVEVLGWUYISH-UHFFFAOYSA-N 1 0 455.587 3.966 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000102504622 535508170 /nfs/dbraw/zinc/50/81/70/535508170.db2.gz HBARUDMCOLTAMW-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102927382 535508955 /nfs/dbraw/zinc/50/89/55/535508955.db2.gz NDGOJODKFQKWKR-GOBYDPEUSA-N 1 0 464.562 3.869 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000102932603 536561324 /nfs/dbraw/zinc/56/13/24/536561324.db2.gz ORZBYUZTVSGAPP-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000102709185 536565703 /nfs/dbraw/zinc/56/57/03/536565703.db2.gz GONAGYCURJTRJS-YDJIHCHBSA-N 1 0 473.367 3.749 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009313039 555089144 /nfs/dbraw/zinc/08/91/44/555089144.db2.gz BUXAXHAXZXLFQV-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019885128 555528396 /nfs/dbraw/zinc/52/83/96/555528396.db2.gz TZABHUNMQLKPES-HSZRJFAPSA-N 1 0 451.567 3.600 50 30 JHEARO C[NH+]1CCN(C[C@@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000019901322 555535671 /nfs/dbraw/zinc/53/56/71/555535671.db2.gz YHEIWOUPLXWGPC-YVWYTEFXSA-N 1 0 482.422 3.908 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000019923089 555540215 /nfs/dbraw/zinc/54/02/15/555540215.db2.gz HYDCZUVPWGKXRZ-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013647439 555551706 /nfs/dbraw/zinc/55/17/06/555551706.db2.gz JIVDJJULCSZCDG-HSZRJFAPSA-N 1 0 464.518 3.980 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000019938458 555556507 /nfs/dbraw/zinc/55/65/07/555556507.db2.gz YGKWUCJOBXGWJE-XDHUDOTRSA-N 1 0 464.562 3.939 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020135562 555660005 /nfs/dbraw/zinc/66/00/05/555660005.db2.gz FDJNXEOZBGRSIE-QFIPXVFZSA-N 1 0 465.506 3.690 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150195 555666322 /nfs/dbraw/zinc/66/63/22/555666322.db2.gz ZBKKWGGQPGNPEQ-LJQANCHMSA-N 1 0 472.567 3.978 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020172044 555681117 /nfs/dbraw/zinc/68/11/17/555681117.db2.gz HODQZSNRKQWKLY-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000020229161 555719880 /nfs/dbraw/zinc/71/98/80/555719880.db2.gz MDKPNPCVNIRODS-HXUWFJFHSA-N 1 0 473.913 3.787 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000020289584 555760910 /nfs/dbraw/zinc/76/09/10/555760910.db2.gz OWIUBTFKRSXLCD-HSZRJFAPSA-N 1 0 468.525 3.907 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1 ZINC000020293030 555762246 /nfs/dbraw/zinc/76/22/46/555762246.db2.gz HXDYXSRJUUVNNN-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147355 556123787 /nfs/dbraw/zinc/12/37/87/556123787.db2.gz OCDYTIGKADAHPG-HHHXNRCGSA-N 1 0 479.552 3.657 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(O)cc1 ZINC000016713786 556154661 /nfs/dbraw/zinc/15/46/61/556154661.db2.gz UHIVODJDAHQULQ-QHCPKHFHSA-N 1 0 452.551 3.875 50 30 JHEARO COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054051 563206467 /nfs/dbraw/zinc/20/64/67/563206467.db2.gz CWBDUBBIAAMUBW-OAQYLSRUSA-N 1 0 458.566 3.552 50 30 JHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000035363887 569682742 /nfs/dbraw/zinc/68/27/42/569682742.db2.gz XVVRRFBYFQNSIN-BUXHVDDVSA-N 1 0 450.623 3.843 50 30 biogenic JHEARO CC(C)[P@](N=P(N(C)C)(N(C)C)N(C)C)(=[N+]=P(N(C)C)(N(C)C)N(C)C)N(C)C ZINC000096576571 569741548 /nfs/dbraw/zinc/74/15/48/569741548.db2.gz PNUZVGJUZXUIIK-UHFFFAOYSA-N 1 0 472.564 3.981 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313763 569792339 /nfs/dbraw/zinc/79/23/39/569792339.db2.gz YXNDBZZRZNEVEA-YJBPAFNHSA-N 1 0 476.573 3.948 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101928244 569807960 /nfs/dbraw/zinc/80/79/60/569807960.db2.gz BDFLVLJUMAWRSU-HOGKFDNTSA-N 1 0 467.522 3.755 50 30 JHEARO C=C(C)CN(CC)c1ncnc2sc(C(=O)N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)c(C)c21 ZINC000039533029 569810165 /nfs/dbraw/zinc/81/01/65/569810165.db2.gz CJBKFLGSIQUOAM-IBGZPJMESA-N 1 0 471.671 3.711 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102860385 569824815 /nfs/dbraw/zinc/82/48/15/569824815.db2.gz ZHRAYPOVFWDJRP-VAGBDARLSA-N 1 0 464.562 3.782 50 30 JHEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000103018611 569831890 /nfs/dbraw/zinc/83/18/90/569831890.db2.gz IWLIFFRYHMNBMZ-UUUUBVMTSA-N 1 0 495.966 3.535 50 30 JHEARO Cc1cccc(C)[n+]1CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000104263922 569844382 /nfs/dbraw/zinc/84/43/82/569844382.db2.gz RXDAKMVYSIRTHA-BSYVCWPDSA-N 1 0 451.419 3.832 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000105003364 569849523 /nfs/dbraw/zinc/84/95/23/569849523.db2.gz UILCEAOOUOIVAO-XUZZJYLKSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000105004193 569849700 /nfs/dbraw/zinc/84/97/00/569849700.db2.gz HWYWYNAZZHFRQN-GBXCKJPGSA-N 1 0 488.650 3.537 50 30 JHEARO C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C\c2ccc(F)cc2)CC1 ZINC000034934115 717125329 /nfs/dbraw/zinc/12/53/29/717125329.db2.gz RVNBEBSMGBOGAF-YFHOEESVSA-O 1 0 450.456 3.785 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102490858 130144905 /nfs/dbraw/zinc/14/49/05/130144905.db2.gz PPXTXCFPVKUIEK-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000102505582 130159519 /nfs/dbraw/zinc/15/95/19/130159519.db2.gz BJKPWGWSYJCALY-NXLSWJSLSA-N 1 0 458.562 3.863 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000102715683 130261946 /nfs/dbraw/zinc/26/19/46/130261946.db2.gz XMDWTMCFTIMHQE-ZHHPLPSFSA-N 1 0 466.534 3.576 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309414 518308308 /nfs/dbraw/zinc/30/83/08/518308308.db2.gz XCJRZIFLXQZBIS-VWNXMTODSA-N 1 0 484.662 3.592 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000036310218 518751346 /nfs/dbraw/zinc/75/13/46/518751346.db2.gz LSRPKSAYXIMZIB-AVRDEDQJSA-N 1 0 458.624 3.909 50 30 JHEARO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020358298 518876847 /nfs/dbraw/zinc/87/68/47/518876847.db2.gz JSNILTVCJMFVLH-NDEPHWFRSA-N 1 0 485.540 3.650 50 30 JHEARO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020358299 518878919 /nfs/dbraw/zinc/87/89/19/518878919.db2.gz JSNILTVCJMFVLH-MUUNZHRXSA-N 1 0 485.540 3.650 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000036309465 518980720 /nfs/dbraw/zinc/98/07/20/518980720.db2.gz DUWUNQGQPSPYGI-XUZZJYLKSA-N 1 0 472.651 3.835 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1 ZINC000036309479 518982063 /nfs/dbraw/zinc/98/20/63/518982063.db2.gz FATNKPJJLDJODW-XUZZJYLKSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271197 519010451 /nfs/dbraw/zinc/01/04/51/519010451.db2.gz RIQMETKDQSFHHO-MOBKVPTQSA-N 1 0 465.506 3.533 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271196 519011195 /nfs/dbraw/zinc/01/11/95/519011195.db2.gz RIQMETKDQSFHHO-HOGKFDNTSA-N 1 0 465.506 3.533 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009239956 519041931 /nfs/dbraw/zinc/04/19/31/519041931.db2.gz QHPMACPXESXHOQ-HSZRJFAPSA-N 1 0 495.576 3.513 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009239953 519046275 /nfs/dbraw/zinc/04/62/75/519046275.db2.gz QHPMACPXESXHOQ-QHCPKHFHSA-N 1 0 495.576 3.513 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1cc(-c3ccccc3)on1)C2 ZINC000014744907 519288341 /nfs/dbraw/zinc/28/83/41/519288341.db2.gz KUJCBGPGFUHTSW-IBGZPJMESA-N 1 0 463.607 3.560 50 30 JHEARO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)C1=O ZINC000012167095 519340514 /nfs/dbraw/zinc/34/05/14/519340514.db2.gz GAJNVCJBUDPHMZ-NDEPHWFRSA-N 1 0 493.579 3.612 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3O)CC2)C1=O ZINC000012163504 519343050 /nfs/dbraw/zinc/34/30/50/519343050.db2.gz DJZHNJQHRRJVHX-MUUNZHRXSA-N 1 0 475.589 3.560 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009242353 520650849 /nfs/dbraw/zinc/65/08/49/520650849.db2.gz OLWHDLHBKMAZCY-AYWGPLOBSA-N 1 0 452.551 3.943 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000009242518 520653220 /nfs/dbraw/zinc/65/32/20/520653220.db2.gz IQEOYILOQWHDRH-HOGKFDNTSA-N 1 0 470.953 3.875 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313308 520654308 /nfs/dbraw/zinc/65/43/08/520654308.db2.gz YKAHKPWCEQQGJL-FYPOKDMHSA-N 1 0 477.605 3.840 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133966 520659719 /nfs/dbraw/zinc/65/97/19/520659719.db2.gz ZMGVEUGMYZLLPE-GOSISDBHSA-N 1 0 458.540 3.588 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019928865 520874388 /nfs/dbraw/zinc/87/43/88/520874388.db2.gz GEQZMVSUYMNAIJ-DEOSSOPVSA-N 1 0 465.594 3.990 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000016156098 520874505 /nfs/dbraw/zinc/87/45/05/520874505.db2.gz YFWIPBCNSDKKCC-JOCHJYFZSA-N 1 0 467.522 3.832 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000004014404 520875366 /nfs/dbraw/zinc/87/53/66/520875366.db2.gz VTUZEDNPOPAXSK-JOCHJYFZSA-N 1 0 488.968 3.896 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020443827 521414383 /nfs/dbraw/zinc/41/43/83/521414383.db2.gz AMLUTDJTJZQFHD-WAIKUNEKSA-N 1 0 450.535 3.549 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3OC)oc21 ZINC000009333813 524258127 /nfs/dbraw/zinc/25/81/27/524258127.db2.gz JEZCRCQOWURWQV-MOBKVPTQSA-N 1 0 464.518 3.823 50 30 JHEARO COc1cccc(C(=O)Cc2nc3ccc(C(=O)N4CC[NH+](C5CCCCC5)CC4)cc3[nH]c2=O)c1 ZINC000015935195 525779876 /nfs/dbraw/zinc/77/98/76/525779876.db2.gz KBTWJEAXRCZFEC-BWAHOGKJSA-N 1 0 488.588 3.917 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000009374384 526197961 /nfs/dbraw/zinc/19/79/61/526197961.db2.gz ACLJVJOEXKRPCC-HSZRJFAPSA-N 1 0 452.551 3.875 50 30 JHEARO [NH2+]=C(NOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000014183934 526807418 /nfs/dbraw/zinc/80/74/18/526807418.db2.gz NZBNANGCERGUHZ-UHFFFAOYSA-N 1 0 480.030 3.773 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102927389 535507001 /nfs/dbraw/zinc/50/70/01/535507001.db2.gz NDGOJODKFQKWKR-IYGWJSLMSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000102550377 535509591 /nfs/dbraw/zinc/50/95/91/535509591.db2.gz AKSYPSKZBZPCJG-AYWGPLOBSA-N 1 0 450.535 3.611 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000102563225 535688843 /nfs/dbraw/zinc/68/88/43/535688843.db2.gz RJBSEMCMKZKJNO-ZHHPLPSFSA-N 1 0 468.550 3.561 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000008817177 554699822 /nfs/dbraw/zinc/69/98/22/554699822.db2.gz AHUAFPVLXBJYHF-QHCPKHFHSA-N 1 0 489.532 3.619 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000008817349 554700085 /nfs/dbraw/zinc/70/00/85/554700085.db2.gz SFLOAILQQWNZCS-AYWGPLOBSA-N 1 0 494.544 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1 ZINC000008818317 554702131 /nfs/dbraw/zinc/70/21/31/554702131.db2.gz MVIRPLGOHIWZDI-WOOAAIBNSA-N 1 0 458.356 3.608 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008836241 554736108 /nfs/dbraw/zinc/73/61/08/554736108.db2.gz RYHQPEFZYILDLY-ZHHPLPSFSA-N 1 0 464.518 3.823 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000008837132 554737873 /nfs/dbraw/zinc/73/78/73/554737873.db2.gz GZPZIHXRZWFRPH-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008922538 554819315 /nfs/dbraw/zinc/81/93/15/554819315.db2.gz YRWNADYNOLJUTK-HOGKFDNTSA-N 1 0 456.514 3.606 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000013571419 555509922 /nfs/dbraw/zinc/50/99/22/555509922.db2.gz IRPSCDVXTYCSKP-IBGZPJMESA-N 1 0 459.340 3.598 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000019883215 555527662 /nfs/dbraw/zinc/52/76/62/555527662.db2.gz MBBMUUOHZKVPFT-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000019938376 555556084 /nfs/dbraw/zinc/55/60/84/555556084.db2.gz JKMLPISBALYRBR-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019972575 555573930 /nfs/dbraw/zinc/57/39/30/555573930.db2.gz IDVALCMXQRUHQV-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020100195 555633486 /nfs/dbraw/zinc/63/34/86/555633486.db2.gz CEKJHEYIJIBKDS-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020135567 555659997 /nfs/dbraw/zinc/65/99/97/555659997.db2.gz FDJNXEOZBGRSIE-JOCHJYFZSA-N 1 0 465.506 3.690 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219813 555716249 /nfs/dbraw/zinc/71/62/49/555716249.db2.gz BCXLYUFCZJSWJQ-QHCPKHFHSA-N 1 0 494.544 3.989 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000020229163 555719866 /nfs/dbraw/zinc/71/98/66/555719866.db2.gz MDKPNPCVNIRODS-FQEVSTJZSA-N 1 0 473.913 3.787 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310010 555768096 /nfs/dbraw/zinc/76/80/96/555768096.db2.gz YXXGTZPZPCASLX-QHCPKHFHSA-N 1 0 452.551 3.938 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020332737 555777209 /nfs/dbraw/zinc/77/72/09/555777209.db2.gz LUZHXYNYQYGGKI-HSZRJFAPSA-N 1 0 495.532 3.676 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000012776225 556111186 /nfs/dbraw/zinc/11/11/86/556111186.db2.gz CKLTTZMKESVSSY-JOCHJYFZSA-N 1 0 456.539 3.915 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000016956342 556187146 /nfs/dbraw/zinc/18/71/46/556187146.db2.gz DJRQQUHZSHQABJ-QHCPKHFHSA-N 1 0 468.550 3.576 50 30 JHEARO C=CCn1c(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)nc2sc3c(c2c1=O)CCC3 ZINC000032945181 556559978 /nfs/dbraw/zinc/55/99/78/556559978.db2.gz QLYGLZJKYFZMPF-SFHVURJKSA-N 1 0 468.648 3.644 50 30 JHEARO O[C@@H](COC(C(F)(F)F)C(F)(F)F)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000053387189 569589121 /nfs/dbraw/zinc/58/91/21/569589121.db2.gz JRROWDOYTFYBON-CYBMUJFWSA-N 1 0 454.333 3.698 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036301531 569758999 /nfs/dbraw/zinc/75/89/99/569758999.db2.gz MINOOZAPZKLUEI-QFIPXVFZSA-N 1 0 451.567 3.891 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 ZINC000100487727 569762005 /nfs/dbraw/zinc/76/20/05/569762005.db2.gz MJJRBTCCESGRRS-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340862 569764035 /nfs/dbraw/zinc/76/40/35/569764035.db2.gz VVXPESDCVKPTFH-GOSISDBHSA-N 1 0 462.997 3.764 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1C ZINC000102857336 569824618 /nfs/dbraw/zinc/82/46/18/569824618.db2.gz OBMZGXRCIQAZBE-AYWGPLOBSA-N 1 0 452.551 3.863 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102860391 569824696 /nfs/dbraw/zinc/82/46/96/569824696.db2.gz ZHRAYPOVFWDJRP-WZLGSTDNSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000102873981 569826124 /nfs/dbraw/zinc/82/61/24/569826124.db2.gz WSLFXTRVFDCZBU-XTNNDJGYSA-N 1 0 452.526 3.913 50 30 JHEARO COc1ccc(/C=N/c2ccc3c(c2)[C@]24CC[N@H+]5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@H]6C[C@H]54)cc1 ZINC000043741716 569838266 /nfs/dbraw/zinc/83/82/66/569838266.db2.gz QELIINZXEUUVJI-PSZSTNJJSA-N 1 0 467.569 3.852 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000105002673 569849274 /nfs/dbraw/zinc/84/92/74/569849274.db2.gz TUUCXDDKOJOLEN-RBBKRZOGSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000105003432 569849481 /nfs/dbraw/zinc/84/94/81/569849481.db2.gz BKGAFTQCMHUECS-RDGATRHJSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000245279135 570061304 /nfs/dbraw/zinc/06/13/04/570061304.db2.gz DUWUNQGQPSPYGI-ZJSXRUAMSA-N 1 0 472.651 3.835 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009066999 124019709 /nfs/dbraw/zinc/01/97/09/124019709.db2.gz WOJXOLCENQIKCD-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(I)cc1 ZINC000001667427 194130770 /nfs/dbraw/zinc/13/07/70/194130770.db2.gz IGXFNZSUGGRJLQ-UHFFFAOYSA-N 1 0 481.933 3.987 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102491528 130145759 /nfs/dbraw/zinc/14/57/59/130145759.db2.gz WCFSPNIGBDMXHP-NXLSWJSLSA-N 1 0 474.561 3.563 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102495515 130149762 /nfs/dbraw/zinc/14/97/62/130149762.db2.gz OHBNAECFVYJFSA-ASBZNUFUSA-N 1 0 452.942 3.588 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000102537538 130192270 /nfs/dbraw/zinc/19/22/70/130192270.db2.gz BLDDBZCDFANOMD-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102543502 130199491 /nfs/dbraw/zinc/19/94/91/130199491.db2.gz MCTQEDVANGLGDQ-AYWGPLOBSA-N 1 0 482.577 3.866 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000102556111 130205935 /nfs/dbraw/zinc/20/59/35/130205935.db2.gz OJZQMJGWMPZRPS-SBXHHDGASA-N 1 0 457.530 3.644 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000102563229 130210806 /nfs/dbraw/zinc/21/08/06/130210806.db2.gz RJBSEMCMKZKJNO-AYWGPLOBSA-N 1 0 468.550 3.561 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102925192 130395521 /nfs/dbraw/zinc/39/55/21/130395521.db2.gz GQVXORVFVMJIOU-MOBKVPTQSA-N 1 0 456.514 3.606 50 30 JHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102928198 130401458 /nfs/dbraw/zinc/40/14/58/130401458.db2.gz HGFGNPDQXIGMIN-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306219 518300775 /nfs/dbraw/zinc/30/07/75/518300775.db2.gz MDDKGXQVCLYIQS-QFIPXVFZSA-N 1 0 461.562 3.863 50 30 JHEARO C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000035991791 518838497 /nfs/dbraw/zinc/83/84/97/518838497.db2.gz BHVLBDMHJWXAMO-MHZLTWQESA-N 1 0 488.632 3.882 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000036309546 518981458 /nfs/dbraw/zinc/98/14/58/518981458.db2.gz XBUFHCXWEAQOMU-URXFXBBRSA-N 1 0 472.651 3.835 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000036309466 518981733 /nfs/dbraw/zinc/98/17/33/518981733.db2.gz DUWUNQGQPSPYGI-URXFXBBRSA-N 1 0 472.651 3.835 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009009198 519060611 /nfs/dbraw/zinc/06/06/11/519060611.db2.gz ZXSNQQAIKRUBPL-MZNJEOGPSA-N 1 0 462.546 3.715 50 30 JHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(CCOC)C(=O)N2Cc1ccccc1 ZINC000014742473 519070860 /nfs/dbraw/zinc/07/08/60/519070860.db2.gz KBWFPLYLXOXBEN-UHFFFAOYSA-N 1 0 463.578 3.697 50 30 JHEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000011966204 519071308 /nfs/dbraw/zinc/07/13/08/519071308.db2.gz RUMDTQDBESATBJ-KRWDZBQOSA-N 1 0 467.520 3.670 50 30 JHEARO C=C[C@@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000036310272 519299179 /nfs/dbraw/zinc/29/91/79/519299179.db2.gz IFIKAYDWOQVHMC-CJFMBICVSA-N 1 0 458.624 3.911 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009359504 519761902 /nfs/dbraw/zinc/76/19/02/519761902.db2.gz ZEMSVSLLBHXICV-QHCPKHFHSA-N 1 0 452.551 3.957 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009357637 519762109 /nfs/dbraw/zinc/76/21/09/519762109.db2.gz UXVYQLMQTNYJER-JOCHJYFZSA-N 1 0 467.522 3.770 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000021486999 520328631 /nfs/dbraw/zinc/32/86/31/520328631.db2.gz PHCSGMPCKKDYCY-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009072284 520329444 /nfs/dbraw/zinc/32/94/44/520329444.db2.gz AWZSMKAOKKLRHC-NRFANRHFSA-N 1 0 453.495 3.524 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009243664 520598582 /nfs/dbraw/zinc/59/85/82/520598582.db2.gz RJLMILSCVGZJMM-ZHHPLPSFSA-N 1 0 495.532 3.520 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009270668 520598691 /nfs/dbraw/zinc/59/86/91/520598691.db2.gz UCISMZWCDDXAHU-AYWGPLOBSA-N 1 0 470.541 3.997 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccncc1 ZINC000012468384 520601956 /nfs/dbraw/zinc/60/19/56/520601956.db2.gz PLZLFQMAYNSDIU-XMMPIXPASA-N 1 0 473.577 3.886 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020358166 520659682 /nfs/dbraw/zinc/65/96/82/520659682.db2.gz NICLXVNWOAIHCJ-CJAUYULYSA-N 1 0 477.605 3.996 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000016156100 520873801 /nfs/dbraw/zinc/87/38/01/520873801.db2.gz YFWIPBCNSDKKCC-QFIPXVFZSA-N 1 0 467.522 3.832 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009122179 521233069 /nfs/dbraw/zinc/23/30/69/521233069.db2.gz KCRRLPNTUGBACH-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000009070860 521359895 /nfs/dbraw/zinc/35/98/95/521359895.db2.gz YMUNSRIYMQACNB-NRFANRHFSA-N 1 0 487.984 3.992 50 30 JHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009359953 521590490 /nfs/dbraw/zinc/59/04/90/521590490.db2.gz OUBCUHFBSLUPRG-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000009174624 525757860 /nfs/dbraw/zinc/75/78/60/525757860.db2.gz SAHCIPOWVSZNOQ-YDJIHCHBSA-N 1 0 473.367 3.831 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000009271534 527175967 /nfs/dbraw/zinc/17/59/67/527175967.db2.gz UHPGYGQNLJNAEK-OAQYLSRUSA-N 1 0 497.393 3.935 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102518153 535285101 /nfs/dbraw/zinc/28/51/01/535285101.db2.gz HXQGQUPAJCJDOD-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 ZINC000102528140 535508201 /nfs/dbraw/zinc/50/82/01/535508201.db2.gz QHIKJGRPICSXIR-IAMBOQNYSA-N 1 0 467.566 3.572 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000102518205 535509181 /nfs/dbraw/zinc/50/91/81/535509181.db2.gz NFYXDBHFYRODFD-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000102709180 536565651 /nfs/dbraw/zinc/56/56/51/536565651.db2.gz GONAGYCURJTRJS-NHFXJNLRSA-N 1 0 473.367 3.749 50 30 JHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000006197149 554519232 /nfs/dbraw/zinc/51/92/32/554519232.db2.gz CHHKFEPQYLQUPA-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000008817960 554701162 /nfs/dbraw/zinc/70/11/62/554701162.db2.gz FIRVMOCMGGOGAC-NRFANRHFSA-N 1 0 450.514 3.620 50 30 JHEARO Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCC(Cc4ccccc4)CC3)c2c1C#N ZINC000009215981 554984011 /nfs/dbraw/zinc/98/40/11/554984011.db2.gz PIFXENWUIHUEBZ-HSZRJFAPSA-N 1 0 454.574 3.750 50 30 JHEARO CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@@H]2CCCC[C@@H]12 ZINC000013539826 555488613 /nfs/dbraw/zinc/48/86/13/555488613.db2.gz WPVIHYLKEVGHBB-UYAOXDASSA-O 1 0 452.600 3.585 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019925828 555541236 /nfs/dbraw/zinc/54/12/36/555541236.db2.gz DSZAZYPGHBAHGF-HXUWFJFHSA-N 1 0 474.579 3.694 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000020029372 555604933 /nfs/dbraw/zinc/60/49/33/555604933.db2.gz HZIZHGGZXXNBFN-OAQYLSRUSA-N 1 0 488.968 3.896 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057848 555621151 /nfs/dbraw/zinc/62/11/51/555621151.db2.gz HCFXAUFAYFOFGO-JOCHJYFZSA-N 1 0 468.550 3.633 50 30 JHEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020134080 555658478 /nfs/dbraw/zinc/65/84/78/555658478.db2.gz HIDMFCFNIYUSSI-JOCHJYFZSA-N 1 0 462.502 3.749 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020149915 555665714 /nfs/dbraw/zinc/66/57/14/555665714.db2.gz GZUHQUVAEFLAKC-HSZRJFAPSA-N 1 0 480.561 3.792 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000020149959 555665779 /nfs/dbraw/zinc/66/57/79/555665779.db2.gz JCVJVLBUEJASHO-NRFANRHFSA-N 1 0 450.491 3.590 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020171005 555680398 /nfs/dbraw/zinc/68/03/98/555680398.db2.gz XUAOJENPUMSPEQ-QFIPXVFZSA-N 1 0 456.539 3.915 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000020219415 555714052 /nfs/dbraw/zinc/71/40/52/555714052.db2.gz LJJLYZLKYHPYDW-NRFANRHFSA-N 1 0 479.489 3.880 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020263617 555745891 /nfs/dbraw/zinc/74/58/91/555745891.db2.gz PKCXWXMJZGPJKT-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCOC ZINC000014532440 555820201 /nfs/dbraw/zinc/82/02/01/555820201.db2.gz JGAPKTNFYOPQQS-UHFFFAOYSA-N 1 0 493.604 3.705 50 30 JHEARO C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 ZINC000012559045 556049388 /nfs/dbraw/zinc/04/93/88/556049388.db2.gz RVNBEBSMGBOGAF-JXMROGBWSA-O 1 0 450.456 3.785 50 30 JHEARO C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+](CC)CC)c1 ZINC000012765408 556109647 /nfs/dbraw/zinc/10/96/47/556109647.db2.gz QLQYDLLBGCFTHJ-NRFANRHFSA-N 1 0 450.004 3.617 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147698 556124110 /nfs/dbraw/zinc/12/41/10/556124110.db2.gz FUUDNTXLNRYOMF-MUUNZHRXSA-N 1 0 491.588 3.526 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000017722825 556264588 /nfs/dbraw/zinc/26/45/88/556264588.db2.gz OYWJODSMLODSRH-VPNXBQJBSA-N 1 0 457.574 3.624 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000027663837 556303065 /nfs/dbraw/zinc/30/30/65/556303065.db2.gz BMHURLSROJYEGV-NRFANRHFSA-N 1 0 450.491 3.590 50 30 JHEARO NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCC[NH+]2CCCCCC2)c1 ZINC000064838396 569637116 /nfs/dbraw/zinc/63/71/16/569637116.db2.gz PZKWBHLBKIEKKD-UHFFFAOYSA-N 1 0 475.618 3.619 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101287763 569789424 /nfs/dbraw/zinc/78/94/24/569789424.db2.gz ZFGOFEDDGBOKPZ-JBCNATCCSA-N 1 0 485.378 3.997 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102169978 569810519 /nfs/dbraw/zinc/81/05/19/569810519.db2.gz DXIIQHZOXIBCQH-ZHHPLPSFSA-N 1 0 452.551 3.800 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102433968 569813105 /nfs/dbraw/zinc/81/31/05/569813105.db2.gz WRKFEMBQVHWTFB-UGUGFTGJSA-N 1 0 452.551 3.857 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102872933 569825945 /nfs/dbraw/zinc/82/59/45/569825945.db2.gz YPWDJTDCDAVXFW-ASBZNUFUSA-N 1 0 497.393 3.697 50 30 JHEARO COc1ccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c(C)c1C ZINC000104436664 569845751 /nfs/dbraw/zinc/84/57/51/569845751.db2.gz NLIJBHCOVNFJMR-AREMUKBSSA-N 1 0 450.623 3.503 50 30 JHEARO C=C[C@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000105004047 569849742 /nfs/dbraw/zinc/84/97/42/569849742.db2.gz IFIKAYDWOQVHMC-CPJSRVTESA-N 1 0 458.624 3.911 50 30 JHEARO COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/C(C)=C/c2ccccc2)OCO3)C1 ZINC000252441129 570080514 /nfs/dbraw/zinc/08/05/14/570080514.db2.gz HHCDCDHNSZJBEJ-FNPNCOSWSA-N 1 0 464.538 3.942 50 30 biogenic JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@@H]2C)c1 ZINC000252693169 570094436 /nfs/dbraw/zinc/09/44/36/570094436.db2.gz BHDFYQPSESKSJM-JQSKSPHYSA-N 1 0 454.611 3.733 50 30 biogenic JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000102538239 130193003 /nfs/dbraw/zinc/19/30/03/130193003.db2.gz YEIFFSBFMQLKTD-MRJHHRETSA-N 1 0 488.968 3.739 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000102715680 130261984 /nfs/dbraw/zinc/26/19/84/130261984.db2.gz XMDWTMCFTIMHQE-AYWGPLOBSA-N 1 0 466.534 3.576 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1C ZINC000102877250 130350515 /nfs/dbraw/zinc/35/05/15/130350515.db2.gz JRMKGPJUKOYSJB-AYWGPLOBSA-N 1 0 451.567 3.942 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1C ZINC000102877252 130350584 /nfs/dbraw/zinc/35/05/84/130350584.db2.gz JRMKGPJUKOYSJB-ZHHPLPSFSA-N 1 0 451.567 3.942 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102879544 130354682 /nfs/dbraw/zinc/35/46/82/130354682.db2.gz VJJOEDXNRJRNIG-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 ZINC000102880888 130357583 /nfs/dbraw/zinc/35/75/83/130357583.db2.gz HKECDCKZXVMLMJ-HOGKFDNTSA-N 1 0 464.953 3.817 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309500 518991762 /nfs/dbraw/zinc/99/17/62/518991762.db2.gz UILCEAOOUOIVAO-QPPBQGQZSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1ccc(F)c(OC)c1)CC2 ZINC000012157757 519000311 /nfs/dbraw/zinc/00/03/11/519000311.db2.gz ZTHNJTOVFIEORL-FTJBHMTQSA-N 1 0 468.569 3.757 50 30 JHEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1ccc(OC)c(C)c1)CC2 ZINC000011840234 519000511 /nfs/dbraw/zinc/00/05/11/519000511.db2.gz OCONYBARUBGVHZ-SXOMAYOGSA-N 1 0 464.606 3.926 50 30 JHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000011912604 519329721 /nfs/dbraw/zinc/32/97/21/519329721.db2.gz WFMVJVXEJJWBKZ-HHHXNRCGSA-N 1 0 471.645 3.760 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009045279 520429652 /nfs/dbraw/zinc/42/96/52/520429652.db2.gz ZRPPZEBAHRWGCA-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1OC ZINC000009271384 520598282 /nfs/dbraw/zinc/59/82/82/520598282.db2.gz MLJMQYUTOXULIE-AYWGPLOBSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009177031 520600374 /nfs/dbraw/zinc/60/03/74/520600374.db2.gz SCJTYLRPJSQBPK-ZHHPLPSFSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009070879 520843732 /nfs/dbraw/zinc/84/37/32/520843732.db2.gz VBNVRLFZUOGHPO-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000009067634 520875724 /nfs/dbraw/zinc/87/57/24/520875724.db2.gz DXNQFOQRFYHXQS-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009333761 521265494 /nfs/dbraw/zinc/26/54/94/521265494.db2.gz BQRRKDVHOPIXMD-MRJHHRETSA-N 1 0 458.580 3.919 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009271647 522919393 /nfs/dbraw/zinc/91/93/93/522919393.db2.gz IKXSRMSAQWTOOX-XMMPIXPASA-N 1 0 482.577 3.884 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000012468601 523556821 /nfs/dbraw/zinc/55/68/21/523556821.db2.gz AKCHYOKGARVCPQ-FQEVSTJZSA-N 1 0 474.941 3.506 50 30 JHEARO C[NH+]1CCN(C[C@@H](O)Cn2cc(/C=C\C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000033531543 523905661 /nfs/dbraw/zinc/90/56/61/523905661.db2.gz YHEIWOUPLXWGPC-KKCDMYQCSA-N 1 0 482.422 3.908 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000009122095 524168339 /nfs/dbraw/zinc/16/83/39/524168339.db2.gz NQVRVGZCMACTOL-MOBKVPTQSA-N 1 0 464.518 3.823 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(OC)c3OC)oc21 ZINC000020219417 524256929 /nfs/dbraw/zinc/25/69/29/524256929.db2.gz XJFLKYRKPHXUPP-JOCHJYFZSA-N 1 0 494.544 3.989 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009186526 524891413 /nfs/dbraw/zinc/89/14/13/524891413.db2.gz NZRIRSVENSEXIA-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO Cc1ccc(OCCN2CC[NH+](C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891814 525418882 /nfs/dbraw/zinc/41/88/82/525418882.db2.gz NSXSXRXNHUGCSE-HSZRJFAPSA-N 1 0 471.601 3.802 50 30 JHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009312084 525515672 /nfs/dbraw/zinc/51/56/72/525515672.db2.gz LKFVOTARVSHWMU-MZNJEOGPSA-N 1 0 463.578 3.606 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C ZINC000009312931 526197938 /nfs/dbraw/zinc/19/79/38/526197938.db2.gz RZMJQFFHPRGTAZ-QFIPXVFZSA-N 1 0 467.522 3.830 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000009374380 526199706 /nfs/dbraw/zinc/19/97/06/526199706.db2.gz ACLJVJOEXKRPCC-QHCPKHFHSA-N 1 0 452.551 3.875 50 30 JHEARO NC(=[NH2+])NN=Cc1cc(Br)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000003765038 526817942 /nfs/dbraw/zinc/81/79/42/526817942.db2.gz ZUQYMOJPJREUID-IFRROFPPSA-N 1 0 471.109 3.516 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102862076 535284655 /nfs/dbraw/zinc/28/46/55/535284655.db2.gz OLLLUULVJYYPKA-AYWGPLOBSA-N 1 0 470.541 3.997 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000008818162 554701693 /nfs/dbraw/zinc/70/16/93/554701693.db2.gz PHSNMVSGDFEIMM-MOBKVPTQSA-N 1 0 488.968 3.739 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000008921252 554818154 /nfs/dbraw/zinc/81/81/54/554818154.db2.gz NUZRASRQBYNEOK-HXUWFJFHSA-N 1 0 473.957 3.602 50 30 JHEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009270362 555044585 /nfs/dbraw/zinc/04/45/85/555044585.db2.gz PFOWAWPKJTUAHR-HOGKFDNTSA-N 1 0 462.502 3.593 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013427526 555400520 /nfs/dbraw/zinc/40/05/20/555400520.db2.gz JWLULDJDZXEIKV-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013553142 555493237 /nfs/dbraw/zinc/49/32/37/555493237.db2.gz JHXIAGAKJVECLI-JOCHJYFZSA-N 1 0 486.540 3.772 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928664 555544392 /nfs/dbraw/zinc/54/43/92/555544392.db2.gz SCWFWXWXPXPOLL-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1OC ZINC000019938481 555556547 /nfs/dbraw/zinc/55/65/47/555556547.db2.gz RRRWFJPPLSMIKH-SSOJOUAXSA-N 1 0 494.588 3.947 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019957120 555571891 /nfs/dbraw/zinc/57/18/91/555571891.db2.gz FFULRRPZLWKBTN-QFIPXVFZSA-N 1 0 467.522 3.832 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000019958019 555571952 /nfs/dbraw/zinc/57/19/52/555571952.db2.gz NJVFCBLBBNLXES-JOCHJYFZSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019972609 555574409 /nfs/dbraw/zinc/57/44/09/555574409.db2.gz IAKWJXZWAVVSCU-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020101105 555633773 /nfs/dbraw/zinc/63/37/73/555633773.db2.gz DBNVNLWCVIYTOP-QFIPXVFZSA-N 1 0 467.522 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133449 555657504 /nfs/dbraw/zinc/65/75/04/555657504.db2.gz PWIBMVRKAOEUKL-GOSISDBHSA-N 1 0 458.540 3.588 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133446 555657593 /nfs/dbraw/zinc/65/75/93/555657593.db2.gz PWIBMVRKAOEUKL-SFHVURJKSA-N 1 0 458.540 3.588 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135113 555659629 /nfs/dbraw/zinc/65/96/29/555659629.db2.gz KUZAFZOKOKUBFS-NRFANRHFSA-N 1 0 453.495 3.524 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020150061 555666050 /nfs/dbraw/zinc/66/60/50/555666050.db2.gz KIMOJKYKQVOPPN-FQEVSTJZSA-N 1 0 473.595 3.697 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1 ZINC000020219313 555713770 /nfs/dbraw/zinc/71/37/70/555713770.db2.gz GVMFNRHERRIUDC-OAQYLSRUSA-N 1 0 456.926 3.641 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020227524 555718100 /nfs/dbraw/zinc/71/81/00/555718100.db2.gz VKFMMGDBXNDRIP-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000020266878 555748301 /nfs/dbraw/zinc/74/83/01/555748301.db2.gz SLRADSBJFUMXSJ-HSZRJFAPSA-N 1 0 450.535 3.768 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000020292635 555762330 /nfs/dbraw/zinc/76/23/30/555762330.db2.gz HFKWYLWHOSFWLE-QHCPKHFHSA-N 1 0 468.525 3.907 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310013 555768111 /nfs/dbraw/zinc/76/81/11/555768111.db2.gz YXXGTZPZPCASLX-HSZRJFAPSA-N 1 0 452.551 3.938 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000017162766 556230032 /nfs/dbraw/zinc/23/00/32/556230032.db2.gz APWKKSQNTHIQKB-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000101297232 569790051 /nfs/dbraw/zinc/79/00/51/569790051.db2.gz FLQJGZHBJRORQD-UVDRRRQGSA-N 1 0 474.561 3.581 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102169176 569810401 /nfs/dbraw/zinc/81/04/01/569810401.db2.gz FJHPIHRQLFFEQV-ZHHPLPSFSA-N 1 0 481.549 3.921 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@@H](C)C(C)(C)O ZINC000169680344 569870540 /nfs/dbraw/zinc/87/05/40/569870540.db2.gz QUDATANIVNZBTF-AZUAARDMSA-N 1 0 458.624 3.909 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C1CC1 ZINC000230111041 570045049 /nfs/dbraw/zinc/04/50/49/570045049.db2.gz NLBHGUKYXDEQNJ-ZJSXRUAMSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330328 570066848 /nfs/dbraw/zinc/06/68/48/570066848.db2.gz XQMDNYSRLQQTRP-NFBKMPQASA-N 1 0 488.625 3.668 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)c1 ZINC000252693170 570094517 /nfs/dbraw/zinc/09/45/17/570094517.db2.gz BHDFYQPSESKSJM-QYKZEPPYSA-N 1 0 454.611 3.733 50 30 biogenic JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@H]2C)c1 ZINC000252693168 570094532 /nfs/dbraw/zinc/09/45/32/570094532.db2.gz BHDFYQPSESKSJM-JMOCWXMQSA-N 1 0 454.611 3.733 50 30 biogenic JHEARO C[C@@H]1CC[C@@H]2[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13 ZINC000253488088 570099967 /nfs/dbraw/zinc/09/99/67/570099967.db2.gz WVGDXNVLHFQIGG-LEVXWZJLSA-N 1 0 450.623 3.843 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c(C)c1 ZINC000102499914 130154039 /nfs/dbraw/zinc/15/40/39/130154039.db2.gz HUUVFLHWLJOEBC-AYWGPLOBSA-N 1 0 451.567 3.942 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000102509999 130164371 /nfs/dbraw/zinc/16/43/71/130164371.db2.gz KTQSXLOTQULFHQ-HFEWCJDKSA-N 1 0 481.593 3.699 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1C ZINC000102856545 130326466 /nfs/dbraw/zinc/32/64/66/130326466.db2.gz CWENZUWTBZBKGE-AYWGPLOBSA-N 1 0 451.567 3.942 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102869861 130342385 /nfs/dbraw/zinc/34/23/85/130342385.db2.gz PGHPQZFMOFFKMI-AYWGPLOBSA-N 1 0 452.551 3.945 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102879117 130353939 /nfs/dbraw/zinc/35/39/39/130353939.db2.gz HZGCLCCHDUKASG-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000102882403 130360714 /nfs/dbraw/zinc/36/07/14/130360714.db2.gz OURRJNBOXGLJCR-MRJHHRETSA-N 1 0 486.952 3.509 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000015319953 518607149 /nfs/dbraw/zinc/60/71/49/518607149.db2.gz LWGMZSXGBRSPCX-YOUOVVPYSA-N 1 0 477.564 3.825 50 30 JHEARO C=C(C)COc1ccc2c(C)c(CC(=O)NCC3([NH+]4CCN(C)CC4)CCCCC3)c(=O)oc2c1C ZINC000020759552 518614405 /nfs/dbraw/zinc/61/44/05/518614405.db2.gz UUSFAIOLDJCKQI-UHFFFAOYSA-N 1 0 495.664 3.974 50 30 biogenic JHEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3c(C(=O)OC)c(OCCc4ccccn4)cc(=O)n3CC2)CC1 ZINC000012190895 518642152 /nfs/dbraw/zinc/64/21/52/518642152.db2.gz LFYZYYGUCMXOCZ-JOCHJYFZSA-N 1 0 477.605 3.812 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309630 518983329 /nfs/dbraw/zinc/98/33/29/518983329.db2.gz IGKUJLSMHMPHQI-REWPJTCUSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1ccc(NC(C)=O)s1)CC2 ZINC000015069504 518999148 /nfs/dbraw/zinc/99/91/48/518999148.db2.gz YAAIYHHFPPQQEH-RPBOFIJWSA-N 1 0 483.634 3.629 50 30 JHEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014744733 519286725 /nfs/dbraw/zinc/28/67/25/519286725.db2.gz FLXHPAPAOXJQSN-HSZRJFAPSA-N 1 0 457.622 3.599 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468643 520329139 /nfs/dbraw/zinc/32/91/39/520329139.db2.gz HXBGDCGZFXDGAF-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009045276 520418715 /nfs/dbraw/zinc/41/87/15/520418715.db2.gz ZRPPZEBAHRWGCA-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020358588 520469647 /nfs/dbraw/zinc/46/96/47/520469647.db2.gz GWJVRDKDERWPAD-OSPHWJPCSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009243670 520598618 /nfs/dbraw/zinc/59/86/18/520598618.db2.gz RJLMILSCVGZJMM-AYWGPLOBSA-N 1 0 495.532 3.520 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CC[NH+](C)C ZINC000020437706 520599043 /nfs/dbraw/zinc/59/90/43/520599043.db2.gz BNIHQRUCTCTPCB-NDEPHWFRSA-N 1 0 487.556 3.874 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1 ZINC000009270653 520599107 /nfs/dbraw/zinc/59/91/07/520599107.db2.gz SLDSJXAEVHOVIE-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 ZINC000009176553 520600032 /nfs/dbraw/zinc/60/00/32/520600032.db2.gz QOTJHWHMXCJILV-NHFXJNLRSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 ZINC000009008794 520655068 /nfs/dbraw/zinc/65/50/68/520655068.db2.gz ULARRXBDNLETMU-WOOAAIBNSA-N 1 0 458.356 3.608 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016265224 520657722 /nfs/dbraw/zinc/65/77/22/520657722.db2.gz UQFWBIDBVBTBFJ-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020358164 520659780 /nfs/dbraw/zinc/65/97/80/520659780.db2.gz NICLXVNWOAIHCJ-BVZFJXPGSA-N 1 0 477.605 3.996 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(OC)c2)cc1 ZINC000009184821 520842409 /nfs/dbraw/zinc/84/24/09/520842409.db2.gz RCYZQWHZCSVSJU-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518963 521267473 /nfs/dbraw/zinc/26/74/73/521267473.db2.gz OUSIXWOHBKBUPI-GKVSMKOHSA-N 1 0 494.588 3.947 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000009271437 521359762 /nfs/dbraw/zinc/35/97/62/521359762.db2.gz KKJNHQSYQSAFOL-FQEVSTJZSA-N 1 0 473.957 3.602 50 30 JHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009359951 521578751 /nfs/dbraw/zinc/57/87/51/521578751.db2.gz OUBCUHFBSLUPRG-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000020394781 521754042 /nfs/dbraw/zinc/75/40/42/521754042.db2.gz XIFPLIVFPHGUPI-DEOSSOPVSA-N 1 0 457.530 3.801 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000020389778 521756293 /nfs/dbraw/zinc/75/62/93/521756293.db2.gz VRZOCBHLWLTFDT-XMMPIXPASA-N 1 0 457.530 3.801 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000009046166 524021184 /nfs/dbraw/zinc/02/11/84/524021184.db2.gz BJPTYRNTKBWATP-JOCHJYFZSA-N 1 0 467.566 3.681 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000009123724 524258320 /nfs/dbraw/zinc/25/83/20/524258320.db2.gz VFLLNJWKLUQBLH-MOBKVPTQSA-N 1 0 494.544 3.832 50 30 JHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009312085 524973918 /nfs/dbraw/zinc/97/39/18/524973918.db2.gz LKFVOTARVSHWMU-BXKMTCNYSA-N 1 0 463.578 3.606 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000009334493 525551661 /nfs/dbraw/zinc/55/16/61/525551661.db2.gz KXELPOBLXFGBQU-HSZRJFAPSA-N 1 0 462.525 3.850 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(F)c1 ZINC000009008617 527091822 /nfs/dbraw/zinc/09/18/22/527091822.db2.gz QCOQDLOXEHOIII-OAQYLSRUSA-N 1 0 450.514 3.620 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006193532 554517580 /nfs/dbraw/zinc/51/75/80/554517580.db2.gz OAKVWEHMUXSGCJ-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008817641 554700752 /nfs/dbraw/zinc/70/07/52/554700752.db2.gz KZSGPXCXSJBQEN-HOGKFDNTSA-N 1 0 456.539 3.759 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccccc1F ZINC000008835963 554735492 /nfs/dbraw/zinc/73/54/92/554735492.db2.gz XLOCKAIDSPAZKX-BUANBSPESA-N 1 0 464.541 3.935 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000013427531 555400609 /nfs/dbraw/zinc/40/06/09/555400609.db2.gz VPXUKQDZFFSVKB-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1 ZINC000019882169 555527331 /nfs/dbraw/zinc/52/73/31/555527331.db2.gz BLKVUOCKOPLUCA-IBGZPJMESA-N 1 0 458.356 3.764 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928658 555544403 /nfs/dbraw/zinc/54/44/03/555544403.db2.gz ZSGBLLYMXMDTCZ-XMMPIXPASA-N 1 0 465.594 3.990 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019929341 555546107 /nfs/dbraw/zinc/54/61/07/555546107.db2.gz FTWVLTNYPJHVBW-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000013713871 555591533 /nfs/dbraw/zinc/59/15/33/555591533.db2.gz SLXYVPNUQYAYLX-FQEVSTJZSA-N 1 0 473.913 3.787 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020029654 555605295 /nfs/dbraw/zinc/60/52/95/555605295.db2.gz KPBZUWVVGGWHJQ-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013750827 555609321 /nfs/dbraw/zinc/60/93/21/555609321.db2.gz BMHSJKLLQUFRGW-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020133304 555657622 /nfs/dbraw/zinc/65/76/22/555657622.db2.gz TXSOGBMDGCSDIU-FQEVSTJZSA-N 1 0 485.606 3.857 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020134431 555659044 /nfs/dbraw/zinc/65/90/44/555659044.db2.gz CMTZIISJNXGVPB-QHCPKHFHSA-N 1 0 464.518 3.980 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020150112 555666411 /nfs/dbraw/zinc/66/64/11/555666411.db2.gz DKCUQNKAZDGJKR-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 ZINC000020219312 555713687 /nfs/dbraw/zinc/71/36/87/555713687.db2.gz GVMFNRHERRIUDC-NRFANRHFSA-N 1 0 456.926 3.641 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc(OC)c1 ZINC000020219798 555715868 /nfs/dbraw/zinc/71/58/68/555715868.db2.gz KLZDRFBJLIGDDO-XMMPIXPASA-N 1 0 476.577 3.962 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cc(OC)ccc1OC ZINC000020310580 555769247 /nfs/dbraw/zinc/76/92/47/555769247.db2.gz VATRGXGUEOEEIE-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000020324943 555772959 /nfs/dbraw/zinc/77/29/59/555772959.db2.gz BDRANKDWFAMYPH-RUZDIDTESA-N 1 0 493.604 3.834 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014531525 555818988 /nfs/dbraw/zinc/81/89/88/555818988.db2.gz JQRRTTYNQZALKS-KRWDZBQOSA-N 1 0 480.556 3.804 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000012757857 556108511 /nfs/dbraw/zinc/10/85/11/556108511.db2.gz GKRJTYABYNJOFR-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 ZINC000017146119 556225903 /nfs/dbraw/zinc/22/59/03/556225903.db2.gz WVJAKJOGQSPACY-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000102929144 569827700 /nfs/dbraw/zinc/82/77/00/569827700.db2.gz KJQVKIWGLARBLW-OBVHCKHUSA-N 1 0 487.984 3.835 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930884 569828169 /nfs/dbraw/zinc/82/81/69/569828169.db2.gz HFGVQKZZRFVEQH-HOGKFDNTSA-N 1 0 488.968 3.739 50 30 JHEARO C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000105001902 569848891 /nfs/dbraw/zinc/84/88/91/569848891.db2.gz JRPKXCPZFSKBHO-IFMALSPDSA-N 1 0 488.650 3.537 50 30 JHEARO CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000216186257 569877862 /nfs/dbraw/zinc/87/78/62/569877862.db2.gz JSMLJHVNWQPILB-ASDGIDEWSA-N 1 0 462.736 3.760 50 30 JHEARO O=C1c2ccc([O-])c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1ccccc1F ZINC000217538186 569880277 /nfs/dbraw/zinc/88/02/77/569880277.db2.gz AEKRMEWPRQCBDC-GALHACMUSA-N 1 0 458.489 3.929 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217612550 569880574 /nfs/dbraw/zinc/88/05/74/569880574.db2.gz OYWJODSMLODSRH-LPTAHIICSA-N 1 0 457.574 3.624 50 30 JHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000020612301 195185939 /nfs/dbraw/zinc/18/59/39/195185939.db2.gz XVVRRFBYFQNSIN-DIXAWECMSA-N 1 0 450.623 3.843 50 30 biogenic JHEARO COc1cccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000059408828 195399151 /nfs/dbraw/zinc/39/91/51/195399151.db2.gz KBUPCJZFFJTKRF-CHRHVFMQSA-N 1 0 450.579 3.619 50 30 biogenic JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102706307 130252633 /nfs/dbraw/zinc/25/26/33/130252633.db2.gz OSIYFMCJUHHRIK-NHFXJNLRSA-N 1 0 474.579 3.537 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102881416 130358068 /nfs/dbraw/zinc/35/80/68/130358068.db2.gz DRYFFEDWHALNMJ-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102886347 130367616 /nfs/dbraw/zinc/36/76/16/130367616.db2.gz QMBSVUNGVCGFIK-NXLSWJSLSA-N 1 0 482.577 3.722 50 30 JHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 ZINC000020612078 518661372 /nfs/dbraw/zinc/66/13/72/518661372.db2.gz BCPXYVPYKUKQAX-RRUKBSFVSA-N 1 0 452.595 3.847 50 30 biogenic JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C1CC1 ZINC000036309480 518981143 /nfs/dbraw/zinc/98/11/43/518981143.db2.gz FATNKPJJLDJODW-URXFXBBRSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C ZINC000036309223 518984991 /nfs/dbraw/zinc/98/49/91/518984991.db2.gz XJZOUMRPFFKXJP-GMAHTHKFSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244211 519011600 /nfs/dbraw/zinc/01/16/00/519011600.db2.gz OUXKIKZWZVWXSM-NXLSWJSLSA-N 1 0 480.561 3.729 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020228025 519018641 /nfs/dbraw/zinc/01/86/41/519018641.db2.gz LBRRRTCLXBQVOZ-DEOSSOPVSA-N 1 0 480.561 3.799 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009009196 519061781 /nfs/dbraw/zinc/06/17/81/519061781.db2.gz ZXSNQQAIKRUBPL-OSPHWJPCSA-N 1 0 462.546 3.715 50 30 JHEARO CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH+](Cc3cccc4nccnc34)CC2)C1=O ZINC000014963566 519342922 /nfs/dbraw/zinc/34/29/22/519342922.db2.gz XEOLFJZPALBDMJ-MUUNZHRXSA-N 1 0 485.563 3.538 50 30 JHEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020442957 519865792 /nfs/dbraw/zinc/86/57/92/519865792.db2.gz MNZOMOOHWZVLOP-MUUNZHRXSA-N 1 0 487.556 3.874 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009357414 520469101 /nfs/dbraw/zinc/46/91/01/520469101.db2.gz OHANEKXOSBAUPZ-VAGBDARLSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000009123586 520595903 /nfs/dbraw/zinc/59/59/03/520595903.db2.gz AWAWISNHEDGQTP-MOBKVPTQSA-N 1 0 463.534 3.990 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc(F)c1 ZINC000009178679 520597265 /nfs/dbraw/zinc/59/72/65/520597265.db2.gz OVNCUYXBSAEYBG-BUANBSPESA-N 1 0 464.541 3.935 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1 ZINC000009270655 520597907 /nfs/dbraw/zinc/59/79/07/520597907.db2.gz SLDSJXAEVHOVIE-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC ZINC000020133785 520600267 /nfs/dbraw/zinc/60/02/67/520600267.db2.gz RPWIECOTZXPBPX-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009235730 520600435 /nfs/dbraw/zinc/60/04/35/520600435.db2.gz CIBZZZLEMWYQRG-LFVOPCPISA-N 1 0 472.567 3.822 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353067 520650996 /nfs/dbraw/zinc/65/09/96/520650996.db2.gz LOWYOWDDGWABQW-MOBKVPTQSA-N 1 0 467.522 3.675 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000009184926 520651518 /nfs/dbraw/zinc/65/15/18/520651518.db2.gz SMWHYNUHXVFPIR-HOGKFDNTSA-N 1 0 456.514 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731128 520657938 /nfs/dbraw/zinc/65/79/38/520657938.db2.gz CSQSUODRNHPPMG-OAQYLSRUSA-N 1 0 455.486 3.962 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009042761 521233800 /nfs/dbraw/zinc/23/38/00/521233800.db2.gz IXQJPMGJVMTVLL-ZHHPLPSFSA-N 1 0 470.541 3.997 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009275242 521233898 /nfs/dbraw/zinc/23/38/98/521233898.db2.gz QGBQSEUHGOXIJP-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009042892 521234114 /nfs/dbraw/zinc/23/41/14/521234114.db2.gz KGDQUTSTBZFWJT-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016741544 521237991 /nfs/dbraw/zinc/23/79/91/521237991.db2.gz RXKOEVOVPGPZFL-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000011872425 522729816 /nfs/dbraw/zinc/72/98/16/522729816.db2.gz QSVSPCPHISYYGQ-MHZLTWQESA-N 1 0 480.624 3.876 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009356732 522954641 /nfs/dbraw/zinc/95/46/41/522954641.db2.gz YIJMFHIESLPXQY-QHCPKHFHSA-N 1 0 468.550 3.718 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009234723 523553514 /nfs/dbraw/zinc/55/35/14/523553514.db2.gz POENTLPUUYNABP-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO C[NH+](C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000048332474 524054411 /nfs/dbraw/zinc/05/44/11/524054411.db2.gz FDHOYNTWELUNOM-UHFFFAOYSA-N 1 0 482.433 3.760 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009046708 524169639 /nfs/dbraw/zinc/16/96/39/524169639.db2.gz BAMUMNMQGJPGLJ-MOBKVPTQSA-N 1 0 464.518 3.823 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000020411908 524257406 /nfs/dbraw/zinc/25/74/06/524257406.db2.gz QMOXFXXAZCZGQH-NRFANRHFSA-N 1 0 480.517 3.599 50 30 biogenic JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000008818114 554701463 /nfs/dbraw/zinc/70/14/63/554701463.db2.gz FCLGIVPKZYPSQU-JOCHJYFZSA-N 1 0 481.593 3.856 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000008818113 554701509 /nfs/dbraw/zinc/70/15/09/554701509.db2.gz FCLGIVPKZYPSQU-QFIPXVFZSA-N 1 0 481.593 3.856 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F ZINC000008837297 554738158 /nfs/dbraw/zinc/73/81/58/554738158.db2.gz WYSUKZCYPHXYBW-IAMBOQNYSA-N 1 0 485.556 3.711 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427162 555400306 /nfs/dbraw/zinc/40/03/06/555400306.db2.gz BOTVSBKSFIXQFX-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427164 555400327 /nfs/dbraw/zinc/40/03/27/555400327.db2.gz BOTVSBKSFIXQFX-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000019925833 555541153 /nfs/dbraw/zinc/54/11/53/555541153.db2.gz NSHDMWVHTGQUIY-QHCPKHFHSA-N 1 0 498.576 3.641 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019928149 555543335 /nfs/dbraw/zinc/54/33/35/555543335.db2.gz IHZREKFGBFUSLZ-HSZRJFAPSA-N 1 0 450.535 3.790 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928661 555544385 /nfs/dbraw/zinc/54/43/85/555544385.db2.gz ZSGBLLYMXMDTCZ-DEOSSOPVSA-N 1 0 465.594 3.990 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020064686 555624713 /nfs/dbraw/zinc/62/47/13/555624713.db2.gz SOYDZASWJPEFMC-QFIPXVFZSA-N 1 0 467.522 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000020066000 555625660 /nfs/dbraw/zinc/62/56/60/555625660.db2.gz UPEBIVAJCLZHKW-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 ZINC000020133189 555657572 /nfs/dbraw/zinc/65/75/72/555657572.db2.gz NDSNSRCYSUSGKR-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020192938 555693965 /nfs/dbraw/zinc/69/39/65/555693965.db2.gz UHWMJEMCQJULDF-VWLOTQADSA-N 1 0 486.572 3.885 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)c1C ZINC000020193285 555694606 /nfs/dbraw/zinc/69/46/06/555694606.db2.gz SPEYCYBXYOOHOV-JOCHJYFZSA-N 1 0 485.556 3.867 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000020264490 555746887 /nfs/dbraw/zinc/74/68/87/555746887.db2.gz SSXXDUYGBAPWTE-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020280636 555751453 /nfs/dbraw/zinc/75/14/53/555751453.db2.gz GKRJTYABYNJOFR-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020280632 555751486 /nfs/dbraw/zinc/75/14/86/555751486.db2.gz YSJZLDSCLLCEMH-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012807681 556114906 /nfs/dbraw/zinc/11/49/06/556114906.db2.gz KAGSFJDLPNCBCU-LJQANCHMSA-N 1 0 469.010 3.719 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000017180380 556234670 /nfs/dbraw/zinc/23/46/70/556234670.db2.gz VOXOICLPSVCKSY-JOCHJYFZSA-N 1 0 468.550 3.551 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000017180459 556234853 /nfs/dbraw/zinc/23/48/53/556234853.db2.gz UABPUWLBKIGPGL-QHCPKHFHSA-N 1 0 498.576 3.559 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 ZINC000013127431 556343560 /nfs/dbraw/zinc/34/35/60/556343560.db2.gz UTNWIFITBMKSGE-QFIPXVFZSA-N 1 0 454.523 3.669 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019794515 556373985 /nfs/dbraw/zinc/37/39/85/556373985.db2.gz IFVSDOVPNVXYSN-JOCHJYFZSA-N 1 0 466.538 3.581 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000103951012 569839517 /nfs/dbraw/zinc/83/95/17/569839517.db2.gz RTOPESHUUMVKJR-NXLSWJSLSA-N 1 0 482.577 3.727 50 30 JHEARO CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000216186340 569877873 /nfs/dbraw/zinc/87/78/73/569877873.db2.gz JSMLJHVNWQPILB-CQJMVLFOSA-N 1 0 462.736 3.760 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@@H]1CCCO1 ZINC000230113573 570045024 /nfs/dbraw/zinc/04/50/24/570045024.db2.gz BPNKCSKXJYFWIV-JRFVFWCSSA-N 1 0 467.610 3.712 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000245279549 570061483 /nfs/dbraw/zinc/06/14/83/570061483.db2.gz HWYWYNAZZHFRQN-HYBUGGRVSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000247984715 570072128 /nfs/dbraw/zinc/07/21/28/570072128.db2.gz IGKUJLSMHMPHQI-NFBKMPQASA-N 1 0 476.614 3.668 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)c1 ZINC000252695182 570095062 /nfs/dbraw/zinc/09/50/62/570095062.db2.gz WANPKANMTAFMSM-TWDJJLALSA-N 1 0 454.611 3.731 50 30 biogenic JHEARO C=CCOC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309388 128389422 /nfs/dbraw/zinc/38/94/22/128389422.db2.gz RPUMMOLSPRVFPR-GGAORHGYSA-N 1 0 472.651 3.755 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000102496547 130150733 /nfs/dbraw/zinc/15/07/33/130150733.db2.gz WVUSGIZCZYKONK-AYWGPLOBSA-N 1 0 482.577 3.784 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c(C)c1 ZINC000102509583 130163854 /nfs/dbraw/zinc/16/38/54/130163854.db2.gz HZHFBGNBAGLCSG-ZHHPLPSFSA-N 1 0 451.567 3.942 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102563730 130211356 /nfs/dbraw/zinc/21/13/56/130211356.db2.gz DDVFSTUXOFEUEK-ZHHPLPSFSA-N 1 0 468.550 3.563 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102681960 130236433 /nfs/dbraw/zinc/23/64/33/130236433.db2.gz ABBSTFIDKNWOJQ-IIHDFJPDSA-N 1 0 494.588 3.791 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102723992 130269069 /nfs/dbraw/zinc/26/90/69/130269069.db2.gz UTBRKKSMYNBSMG-MOBKVPTQSA-N 1 0 486.540 3.615 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102884503 130365655 /nfs/dbraw/zinc/36/56/55/130365655.db2.gz JYKBJCJUFBBNPU-SBXHHDGASA-N 1 0 482.577 3.809 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102887281 130368433 /nfs/dbraw/zinc/36/84/33/130368433.db2.gz XGYDMLFAAIIKLC-AYWGPLOBSA-N 1 0 452.551 3.945 50 30 JHEARO C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033592 518768330 /nfs/dbraw/zinc/76/83/30/518768330.db2.gz PZQFLXURVJUWNL-UHFFFAOYSA-N 1 0 482.650 3.636 50 30 JHEARO C=CCN1C2=C(C(=O)N(CC[NH+](CC)CC)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035843491 518855657 /nfs/dbraw/zinc/85/56/57/518855657.db2.gz HFIVQCFGQOUULI-AREMUKBSSA-N 1 0 474.605 3.956 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1ccco1 ZINC000036147814 518985874 /nfs/dbraw/zinc/98/58/74/518985874.db2.gz ZSRRFZIXEHDKTR-SFHVURJKSA-N 1 0 451.445 3.957 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009241305 519010096 /nfs/dbraw/zinc/01/00/96/519010096.db2.gz BWOYZKJDBGGQOD-NXLSWJSLSA-N 1 0 480.561 3.642 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1cc(-c3ccccc3)on1)C2 ZINC000014744908 519288571 /nfs/dbraw/zinc/28/85/71/519288571.db2.gz KUJCBGPGFUHTSW-LJQANCHMSA-N 1 0 463.607 3.560 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)C1=O ZINC000012282804 519339783 /nfs/dbraw/zinc/33/97/83/519339783.db2.gz BYADKENOXGDHMW-LJAQVGFWSA-N 1 0 489.616 3.863 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468645 520329090 /nfs/dbraw/zinc/32/90/90/520329090.db2.gz HXBGDCGZFXDGAF-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009339554 520419935 /nfs/dbraw/zinc/41/99/35/520419935.db2.gz CPDXTLPVYXMSMI-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009065454 520430207 /nfs/dbraw/zinc/43/02/07/520430207.db2.gz ULULLMSYHSYVQS-MRJHHRETSA-N 1 0 458.580 3.919 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009042075 520598221 /nfs/dbraw/zinc/59/82/21/520598221.db2.gz IPHCVTFAYWHHOA-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1OC ZINC000020134895 520599923 /nfs/dbraw/zinc/59/99/23/520599923.db2.gz DRBYVKCNFDYNFC-OAQYLSRUSA-N 1 0 456.539 3.915 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccncc1 ZINC000012468380 520602169 /nfs/dbraw/zinc/60/21/69/520602169.db2.gz PLZLFQMAYNSDIU-DEOSSOPVSA-N 1 0 473.577 3.886 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 ZINC000019358599 520602178 /nfs/dbraw/zinc/60/21/78/520602178.db2.gz UTNWIFITBMKSGE-JOCHJYFZSA-N 1 0 454.523 3.669 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186527 520651529 /nfs/dbraw/zinc/65/15/29/520651529.db2.gz XKJVYARUCVBDSW-HOGKFDNTSA-N 1 0 467.522 3.675 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1Cl ZINC000016733711 520876329 /nfs/dbraw/zinc/87/63/29/520876329.db2.gz GLWROSBUCSHSLS-QFIPXVFZSA-N 1 0 488.968 3.983 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009302013 521264729 /nfs/dbraw/zinc/26/47/29/521264729.db2.gz ZVJJRNZFSZWCOX-IUKMQXEJSA-N 1 0 488.588 3.953 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518967 521267461 /nfs/dbraw/zinc/26/74/61/521267461.db2.gz OUSIXWOHBKBUPI-NSYGIPOTSA-N 1 0 494.588 3.947 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016741543 521268087 /nfs/dbraw/zinc/26/80/87/521268087.db2.gz RXKOEVOVPGPZFL-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000009122818 522916495 /nfs/dbraw/zinc/91/64/95/522916495.db2.gz CJAJROGTICOMQT-ZHHPLPSFSA-N 1 0 494.544 3.832 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000009174295 523370734 /nfs/dbraw/zinc/37/07/34/523370734.db2.gz RHJUXSVHCDMVGZ-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO C[NH+](C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000009504903 524056444 /nfs/dbraw/zinc/05/64/44/524056444.db2.gz RUTPKXKVOKJRBX-VWLOTQADSA-N 1 0 450.583 3.964 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020411596 524890886 /nfs/dbraw/zinc/89/08/86/524890886.db2.gz RNIKNWMWTTVFBD-JOCHJYFZSA-N 1 0 480.517 3.599 50 30 biogenic JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000009329120 525221253 /nfs/dbraw/zinc/22/12/53/525221253.db2.gz RWDGWMUCKPDQMZ-XMMPIXPASA-N 1 0 482.577 3.879 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000009350797 525390337 /nfs/dbraw/zinc/39/03/37/525390337.db2.gz HKNQEVUUDSIVDQ-QHCPKHFHSA-N 1 0 468.550 3.631 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000102891822 535508715 /nfs/dbraw/zinc/50/87/15/535508715.db2.gz DCAWWKFRPUTZCX-NPJIAGGLSA-N 1 0 493.604 3.677 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1 ZINC000102888476 535509193 /nfs/dbraw/zinc/50/91/93/535509193.db2.gz QRKPEKPUJGGJFB-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000102598597 535509770 /nfs/dbraw/zinc/50/97/70/535509770.db2.gz MLVRAYZIOMQYEN-ZHHPLPSFSA-N 1 0 468.525 3.751 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 ZINC000008817025 554699326 /nfs/dbraw/zinc/69/93/26/554699326.db2.gz PFJGSMNYRLWEPW-NRFANRHFSA-N 1 0 450.564 3.772 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008837725 554738834 /nfs/dbraw/zinc/73/88/34/554738834.db2.gz PXTZNVKSDOORHK-NHFXJNLRSA-N 1 0 473.913 3.630 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008904813 554799282 /nfs/dbraw/zinc/79/92/82/554799282.db2.gz LRXNMNXQLJMVNO-DEOSSOPVSA-N 1 0 474.561 3.738 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000008988105 554850454 /nfs/dbraw/zinc/85/04/54/554850454.db2.gz YEGRYSCZMDCJJC-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000008996581 554857312 /nfs/dbraw/zinc/85/73/12/554857312.db2.gz HDPVAIJZCWENSY-JBCNATCCSA-N 1 0 488.968 3.739 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009324570 555097242 /nfs/dbraw/zinc/09/72/42/555097242.db2.gz AJFJMNLMJHATCU-QHCPKHFHSA-N 1 0 482.577 3.879 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000013551839 555492212 /nfs/dbraw/zinc/49/22/12/555492212.db2.gz QDYKATAPEBWFID-JOCHJYFZSA-N 1 0 468.550 3.551 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013552123 555492477 /nfs/dbraw/zinc/49/24/77/555492477.db2.gz XXLNKJDUWINSKR-QHCPKHFHSA-N 1 0 498.576 3.641 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013569581 555507945 /nfs/dbraw/zinc/50/79/45/555507945.db2.gz QBYIIDBFACJFMT-HXUWFJFHSA-N 1 0 477.344 3.905 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000013597884 555529481 /nfs/dbraw/zinc/52/94/81/555529481.db2.gz JDOQRWBMGZMBHX-HXUWFJFHSA-N 1 0 473.367 3.906 50 30 JHEARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000013610053 555534108 /nfs/dbraw/zinc/53/41/08/555534108.db2.gz MWFSICMJCLFXCI-MZJWZYIUSA-N 1 0 481.988 3.622 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019972610 555574267 /nfs/dbraw/zinc/57/42/67/555574267.db2.gz FNSRVGGNZDXRFK-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000020029385 555604895 /nfs/dbraw/zinc/60/48/95/555604895.db2.gz LAKIVXFUEBZWOA-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 ZINC000020133091 555657349 /nfs/dbraw/zinc/65/73/49/555657349.db2.gz PXRLGUQWYXIYSG-JOCHJYFZSA-N 1 0 467.566 3.728 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020133308 555657541 /nfs/dbraw/zinc/65/75/41/555657541.db2.gz TXSOGBMDGCSDIU-HXUWFJFHSA-N 1 0 485.606 3.857 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000020188852 555690543 /nfs/dbraw/zinc/69/05/43/555690543.db2.gz JHVFCDZDXZJPOX-NRFANRHFSA-N 1 0 456.514 3.763 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020189520 555690874 /nfs/dbraw/zinc/69/08/74/555690874.db2.gz IENNHOBQMKFTBO-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1 ZINC000020219357 555713802 /nfs/dbraw/zinc/71/38/02/555713802.db2.gz SBGZOIYYHBEDDD-FQEVSTJZSA-N 1 0 473.595 3.790 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000020267128 555748733 /nfs/dbraw/zinc/74/87/33/555748733.db2.gz YBDPAKZWCPSYPP-WAIKUNEKSA-N 1 0 450.535 3.636 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020289137 555759930 /nfs/dbraw/zinc/75/99/30/555759930.db2.gz SDKPIJSBDGDILH-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1 ZINC000020293027 555762261 /nfs/dbraw/zinc/76/22/61/555762261.db2.gz HXDYXSRJUUVNNN-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000020332797 555777213 /nfs/dbraw/zinc/77/72/13/555777213.db2.gz PXPWZUDVIXHOOT-BXKMTCNYSA-N 1 0 464.562 3.939 50 30 JHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014541053 555831522 /nfs/dbraw/zinc/83/15/22/555831522.db2.gz SERPXPAFXRDELR-QHCPKHFHSA-N 1 0 462.638 3.891 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3N[C@H](C)[C@H]2C)c1 ZINC000008384332 569589376 /nfs/dbraw/zinc/58/93/76/569589376.db2.gz UUZCQQBZJXZSFQ-RTBURBONSA-O 1 0 483.637 3.862 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316003 569761949 /nfs/dbraw/zinc/76/19/49/569761949.db2.gz POKHIWOZNTWRLK-HSZRJFAPSA-N 1 0 463.578 3.647 50 30 JHEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340846 569763988 /nfs/dbraw/zinc/76/39/88/569763988.db2.gz YFSJOVICKKPWOK-DEOSSOPVSA-N 1 0 488.607 3.569 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102866645 569825822 /nfs/dbraw/zinc/82/58/22/569825822.db2.gz KRZKVUCURGUSTC-PGVNHDJNSA-N 1 0 452.942 3.670 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102871079 569825996 /nfs/dbraw/zinc/82/59/96/569825996.db2.gz VPDGYCUNUPIOLH-SBXHHDGASA-N 1 0 482.577 3.953 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102927949 569827014 /nfs/dbraw/zinc/82/70/14/569827014.db2.gz UNRHTXWLLVNGBG-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102932531 569828764 /nfs/dbraw/zinc/82/87/64/569828764.db2.gz CBSTZQBNJTVPMB-NXLSWJSLSA-N 1 0 482.577 3.871 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 ZINC000102933184 569828983 /nfs/dbraw/zinc/82/89/83/569828983.db2.gz FKDKATATYGNMSZ-MRJHHRETSA-N 1 0 450.564 3.616 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000105003749 569849415 /nfs/dbraw/zinc/84/94/15/569849415.db2.gz WYASPYHPISHUHG-NZQKXSOJSA-N 1 0 458.624 3.528 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C1CC1 ZINC000230111479 570045003 /nfs/dbraw/zinc/04/50/03/570045003.db2.gz FZDIYBPBDDXOPU-ISKFKSNPSA-N 1 0 484.662 3.898 50 30 JHEARO CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000245296011 570062578 /nfs/dbraw/zinc/06/25/78/570062578.db2.gz IZXJDWLNVCIZQW-ADUOGZPQSA-N 1 0 475.609 3.753 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245329679 570066544 /nfs/dbraw/zinc/06/65/44/570066544.db2.gz VMTBNURSOZLROA-NFBKMPQASA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330330 570066807 /nfs/dbraw/zinc/06/68/07/570066807.db2.gz XQMDNYSRLQQTRP-NZQKXSOJSA-N 1 0 488.625 3.668 50 30 JHEARO COc1ccc(C(=O)C[N@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1OC ZINC000824600139 717191661 /nfs/dbraw/zinc/19/16/61/717191661.db2.gz KADREOZCEIGVEL-XMMPIXPASA-N 1 0 479.347 3.589 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009042765 124009672 /nfs/dbraw/zinc/00/96/72/124009672.db2.gz IXQJPMGJVMTVLL-AYWGPLOBSA-N 1 0 470.541 3.997 50 30 JHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000020612090 195186047 /nfs/dbraw/zinc/18/60/47/195186047.db2.gz ROHRUTAYOFATLK-WLILXIKNSA-N 1 0 450.623 3.844 50 30 biogenic JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102504814 130159072 /nfs/dbraw/zinc/15/90/72/130159072.db2.gz RXUFSCGWJASRTA-ZZIWUOEGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102571578 130214406 /nfs/dbraw/zinc/21/44/06/130214406.db2.gz PBCAHSRPHQZWCZ-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102710306 130256696 /nfs/dbraw/zinc/25/66/96/130256696.db2.gz SSDWPWIINVXRQH-ZHHPLPSFSA-N 1 0 464.562 3.739 50 30 JHEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1 ZINC000102873362 130344818 /nfs/dbraw/zinc/34/48/18/130344818.db2.gz NLZUMZNOBBYENR-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102890472 130372206 /nfs/dbraw/zinc/37/22/06/130372206.db2.gz VIDHHXUOEGIZKC-ZHHPLPSFSA-N 1 0 468.550 3.563 50 30 JHEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102891606 130373245 /nfs/dbraw/zinc/37/32/45/130373245.db2.gz OUHSLZRZDKFFRS-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306343 518301375 /nfs/dbraw/zinc/30/13/75/518301375.db2.gz XNMYTOBWQDIJIX-QHCPKHFHSA-N 1 0 463.578 3.647 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309065 518991967 /nfs/dbraw/zinc/99/19/67/518991967.db2.gz WYASPYHPISHUHG-OFNKIYASSA-N 1 0 458.624 3.528 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000012244668 519340880 /nfs/dbraw/zinc/34/08/80/519340880.db2.gz LYCMYDQQPNBPAE-LJAQVGFWSA-N 1 0 471.601 3.780 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009069515 520419418 /nfs/dbraw/zinc/41/94/18/520419418.db2.gz ZBRJHMUUAIWQFY-HOGKFDNTSA-N 1 0 456.514 3.606 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009065193 520465159 /nfs/dbraw/zinc/46/51/59/520465159.db2.gz PLTHIZILRBCHFA-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(F)cc1 ZINC000009065101 520595861 /nfs/dbraw/zinc/59/58/61/520595861.db2.gz BECBUWLZFBYIDH-BUANBSPESA-N 1 0 464.541 3.935 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC ZINC000009046602 520596027 /nfs/dbraw/zinc/59/60/27/520596027.db2.gz HSULMDDRRFKJEI-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)cc1 ZINC000009374582 520599133 /nfs/dbraw/zinc/59/91/33/520599133.db2.gz VLBFVLKUMRIRLI-NXLSWJSLSA-N 1 0 464.562 3.920 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000009334507 520651614 /nfs/dbraw/zinc/65/16/14/520651614.db2.gz RQDKBZRFAFTDFJ-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000009274243 520876477 /nfs/dbraw/zinc/87/64/77/520876477.db2.gz PGUKQLCPAXLULK-OAQYLSRUSA-N 1 0 486.952 3.665 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccnc2)c1C ZINC000012468391 521361404 /nfs/dbraw/zinc/36/14/04/521361404.db2.gz NYNOWEOJUQZUIQ-JOCHJYFZSA-N 1 0 482.581 3.513 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020443821 521423817 /nfs/dbraw/zinc/42/38/17/521423817.db2.gz AMLUTDJTJZQFHD-MWTRTKDXSA-N 1 0 450.535 3.549 50 30 JHEARO CC[C@@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000048366046 522817038 /nfs/dbraw/zinc/81/70/38/522817038.db2.gz JKSULGBHAARABJ-VBSWXYJSSA-N 1 0 472.655 3.680 50 30 JHEARO Cc1ccc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)NCc2ccc3c(c2)OCO3)c1 ZINC000003286209 524102674 /nfs/dbraw/zinc/10/26/74/524102674.db2.gz QVWQSTPCYBDZLK-UHFFFAOYSA-O 1 0 450.496 3.648 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009236406 524112106 /nfs/dbraw/zinc/11/21/06/524112106.db2.gz KYDRERRHEZWTRX-XMMPIXPASA-N 1 0 474.561 3.719 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009185631 524911713 /nfs/dbraw/zinc/91/17/13/524911713.db2.gz BQYGYCXSHCYHJW-QHCPKHFHSA-N 1 0 468.550 3.631 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000102512626 535507058 /nfs/dbraw/zinc/50/70/58/535507058.db2.gz HGZFQAGWVOIOGD-BUANBSPESA-N 1 0 481.593 3.880 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000102875506 536566360 /nfs/dbraw/zinc/56/63/60/536566360.db2.gz SPRSRXVQGPXZLF-YDJIHCHBSA-N 1 0 473.367 3.749 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000008742619 554645103 /nfs/dbraw/zinc/64/51/03/554645103.db2.gz WYEULCONKQSAJW-NHFXJNLRSA-N 1 0 473.367 3.831 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008969759 554843589 /nfs/dbraw/zinc/84/35/89/554843589.db2.gz WRKFEMBQVHWTFB-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+]3CCCCC3)ccc21 ZINC000009138317 554933584 /nfs/dbraw/zinc/93/35/84/554933584.db2.gz RLUBWIDAITULBC-XMMPIXPASA-N 1 0 480.012 3.876 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019885337 555528446 /nfs/dbraw/zinc/52/84/46/555528446.db2.gz TVSQPJLTRPBZGZ-HSZRJFAPSA-N 1 0 468.550 3.551 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019972576 555573944 /nfs/dbraw/zinc/57/39/44/555573944.db2.gz JJBMEPTXYKIAFA-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000020065180 555625200 /nfs/dbraw/zinc/62/52/00/555625200.db2.gz FRDTVLCPPIBYMI-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000020101285 555634142 /nfs/dbraw/zinc/63/41/42/555634142.db2.gz IJBGDBHZDJSQDJ-OAQYLSRUSA-N 1 0 458.942 3.974 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219420 555714476 /nfs/dbraw/zinc/71/44/76/555714476.db2.gz LUKDCOPWANWMTN-QFIPXVFZSA-N 1 0 464.518 3.980 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219726 555715800 /nfs/dbraw/zinc/71/58/00/555715800.db2.gz IWHPPCLTXHOGSE-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020229879 555720373 /nfs/dbraw/zinc/72/03/73/555720373.db2.gz JKEGYTVBJHDOJL-QHCPKHFHSA-N 1 0 464.562 3.895 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020233326 555724228 /nfs/dbraw/zinc/72/42/28/555724228.db2.gz PBCYQSWNLSWJBQ-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020266643 555748339 /nfs/dbraw/zinc/74/83/39/555748339.db2.gz GGVFIGADMGFTJQ-MZNJEOGPSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020310579 555769326 /nfs/dbraw/zinc/76/93/26/555769326.db2.gz XOSKYDJWVXSGHB-HSZRJFAPSA-N 1 0 498.576 3.647 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024081445 556120641 /nfs/dbraw/zinc/12/06/41/556120641.db2.gz CBIPBMFWLJJDPV-DEOSSOPVSA-N 1 0 463.578 3.766 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CC[NH+](C)C ZINC000024192881 556125761 /nfs/dbraw/zinc/12/57/61/556125761.db2.gz HURTYLCSIFASHR-HHHXNRCGSA-N 1 0 479.552 3.575 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000016734810 556155905 /nfs/dbraw/zinc/15/59/05/556155905.db2.gz HNOITDQCKZECOW-DEOSSOPVSA-N 1 0 492.572 3.958 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000016945945 556183283 /nfs/dbraw/zinc/18/32/83/556183283.db2.gz XHVIUEQYCYHKPN-HSZRJFAPSA-N 1 0 498.576 3.559 50 30 JHEARO CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@@H]2CCCC[C@H]12 ZINC000016971648 556192201 /nfs/dbraw/zinc/19/22/01/556192201.db2.gz WPVIHYLKEVGHBB-AZUAARDMSA-O 1 0 452.600 3.585 50 30 JHEARO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179925 556202945 /nfs/dbraw/zinc/20/29/45/556202945.db2.gz PJMMPABJTXYTKF-NRFANRHFSA-N 1 0 456.970 3.798 50 30 JHEARO CC1=CC[C@H]2C(=O)N(CC#CCN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]2C1 ZINC000101303781 569790835 /nfs/dbraw/zinc/79/08/35/569790835.db2.gz JFGMEMHIXSNQNC-KAYWLYCHSA-N 1 0 467.613 3.738 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313762 569792300 /nfs/dbraw/zinc/79/23/00/569792300.db2.gz YXNDBZZRZNEVEA-ONDFOOFZSA-N 1 0 476.573 3.948 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C ZINC000102175464 569810651 /nfs/dbraw/zinc/81/06/51/569810651.db2.gz HBLFDQBUFNTHAZ-ZHHPLPSFSA-N 1 0 481.549 3.921 50 30 JHEARO C[NH+](C)CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)cc1 ZINC000040157942 569821920 /nfs/dbraw/zinc/82/19/20/569821920.db2.gz MWTBHZNIFLBITC-VZUCSPMQSA-N 1 0 469.376 3.714 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102860388 569824779 /nfs/dbraw/zinc/82/47/79/569824779.db2.gz ZHRAYPOVFWDJRP-IYGWJSLMSA-N 1 0 464.562 3.782 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000104212381 569843243 /nfs/dbraw/zinc/84/32/43/569843243.db2.gz NXOASURWJKJXFQ-YDJIHCHBSA-N 1 0 473.367 3.831 50 30 JHEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000230039200 570043973 /nfs/dbraw/zinc/04/39/73/570043973.db2.gz IWLIFFRYHMNBMZ-OAWVOVMNSA-N 1 0 495.966 3.535 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@H]1CCCO1 ZINC000245325642 570064443 /nfs/dbraw/zinc/06/44/43/570064443.db2.gz BPNKCSKXJYFWIV-GMKZXUHWSA-N 1 0 467.610 3.712 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@H]1CCCO1 ZINC000245325644 570064532 /nfs/dbraw/zinc/06/45/32/570064532.db2.gz BPNKCSKXJYFWIV-QPTUXGOLSA-N 1 0 467.610 3.712 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245329228 570066096 /nfs/dbraw/zinc/06/60/96/570066096.db2.gz RPUMMOLSPRVFPR-FYYLOGMGSA-N 1 0 472.651 3.755 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C ZINC000248047022 570073192 /nfs/dbraw/zinc/07/31/92/570073192.db2.gz XJZOUMRPFFKXJP-FYYLOGMGSA-N 1 0 472.651 3.837 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009235746 124054357 /nfs/dbraw/zinc/05/43/57/124054357.db2.gz QGBQSEUHGOXIJP-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000036308912 128383428 /nfs/dbraw/zinc/38/34/28/128383428.db2.gz KYIMFXPKETXYGE-OFNKIYASSA-N 1 0 491.053 3.934 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000102491797 130146205 /nfs/dbraw/zinc/14/62/05/130146205.db2.gz QVCWPSMZDDYTMV-AYWGPLOBSA-N 1 0 482.577 3.784 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000102505574 130159682 /nfs/dbraw/zinc/15/96/82/130159682.db2.gz BJKPWGWSYJCALY-SBXHHDGASA-N 1 0 458.562 3.863 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000102509831 130163935 /nfs/dbraw/zinc/16/39/35/130163935.db2.gz ARIOLUCIERTYBJ-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000102556118 130205892 /nfs/dbraw/zinc/20/58/92/130205892.db2.gz OJZQMJGWMPZRPS-NXLSWJSLSA-N 1 0 457.530 3.644 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102563722 130211424 /nfs/dbraw/zinc/21/14/24/130211424.db2.gz DDVFSTUXOFEUEK-AYWGPLOBSA-N 1 0 468.550 3.563 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102710310 130256811 /nfs/dbraw/zinc/25/68/11/130256811.db2.gz SSDWPWIINVXRQH-AYWGPLOBSA-N 1 0 464.562 3.739 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102869864 130342330 /nfs/dbraw/zinc/34/23/30/130342330.db2.gz PGHPQZFMOFFKMI-ZHHPLPSFSA-N 1 0 452.551 3.945 50 30 JHEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000102873365 130344747 /nfs/dbraw/zinc/34/47/47/130344747.db2.gz NLZUMZNOBBYENR-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000102897214 130379333 /nfs/dbraw/zinc/37/93/33/130379333.db2.gz VYQDRAIIYCMUDG-AYWGPLOBSA-N 1 0 452.551 3.713 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304979 518300079 /nfs/dbraw/zinc/30/00/79/518300079.db2.gz BXOYHHNTGLFWOI-NRFANRHFSA-N 1 0 483.996 3.992 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000009233076 519011778 /nfs/dbraw/zinc/01/17/78/519011778.db2.gz QOFSWZPJTLQCHW-SBXHHDGASA-N 1 0 462.546 3.800 50 30 JHEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000011966202 519069173 /nfs/dbraw/zinc/06/91/73/519069173.db2.gz RUMDTQDBESATBJ-QGZVFWFLSA-N 1 0 467.520 3.670 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc(OC)c1 ZINC000009045374 520595983 /nfs/dbraw/zinc/59/59/83/520595983.db2.gz OQZHWIQJODAQQJ-UVDRRRQGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009177057 520600085 /nfs/dbraw/zinc/60/00/85/520600085.db2.gz KIXRNRNEAKPGRJ-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009313305 520653076 /nfs/dbraw/zinc/65/30/76/520653076.db2.gz YKAHKPWCEQQGJL-CRJQIMHWSA-N 1 0 477.605 3.840 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000020391955 520775560 /nfs/dbraw/zinc/77/55/60/520775560.db2.gz SZUYJBQKENNBAO-HSZRJFAPSA-N 1 0 468.550 3.718 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009184820 520843477 /nfs/dbraw/zinc/84/34/77/520843477.db2.gz RCYZQWHZCSVSJU-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000004014511 520876172 /nfs/dbraw/zinc/87/61/72/520876172.db2.gz CAGZVCPCHRRIAG-NRFANRHFSA-N 1 0 488.968 3.896 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009360233 522954464 /nfs/dbraw/zinc/95/44/64/522954464.db2.gz TYKDIBIWDUZWTN-DEOSSOPVSA-N 1 0 482.577 3.966 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000009046092 524257459 /nfs/dbraw/zinc/25/74/59/524257459.db2.gz UZXUREPALFAROQ-JBCNATCCSA-N 1 0 452.482 3.954 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(OC)c3OC)oc21 ZINC000009123723 524257953 /nfs/dbraw/zinc/25/79/53/524257953.db2.gz VFLLNJWKLUQBLH-HOGKFDNTSA-N 1 0 494.544 3.832 50 30 JHEARO COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009234822 524745849 /nfs/dbraw/zinc/74/58/49/524745849.db2.gz LFSCVTYWFFXLMH-XMMPIXPASA-N 1 0 474.561 3.719 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009301892 524908648 /nfs/dbraw/zinc/90/86/48/524908648.db2.gz RWQSNJOBVWTUEH-AYWGPLOBSA-N 1 0 494.544 3.832 50 30 JHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313016 524974798 /nfs/dbraw/zinc/97/47/98/524974798.db2.gz LKFVOTARVSHWMU-XDHUDOTRSA-N 1 0 463.578 3.606 50 30 JHEARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000020622691 525683569 /nfs/dbraw/zinc/68/35/69/525683569.db2.gz AQOPOFDADPLNKV-MZJWZYIUSA-N 1 0 481.988 3.622 50 30 JHEARO Cn1c(CCNC(=O)[C@H]2CC23CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21 ZINC000015006729 527049386 /nfs/dbraw/zinc/04/93/86/527049386.db2.gz VMNQWVSFELSUDB-XMMPIXPASA-N 1 0 484.644 3.657 50 30 JHEARO O[C@@H](CO/N=C(/c1ccc(Br)cc1)c1cccnc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000022590333 527656804 /nfs/dbraw/zinc/65/68/04/527656804.db2.gz OJRJCLYKOBSERV-UPIHBEMDSA-N 1 0 495.421 3.796 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000006193504 554517728 /nfs/dbraw/zinc/51/77/28/554517728.db2.gz WVUSGIZCZYKONK-ZHHPLPSFSA-N 1 0 482.577 3.784 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008816975 554699303 /nfs/dbraw/zinc/69/93/03/554699303.db2.gz QCTJJSSNMHNRDM-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 ZINC000008818010 554701498 /nfs/dbraw/zinc/70/14/98/554701498.db2.gz PFJGSMNYRLWEPW-OAQYLSRUSA-N 1 0 450.564 3.772 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000008920161 554816882 /nfs/dbraw/zinc/81/68/82/554816882.db2.gz NMUIOTJMVSQNLZ-JBCNATCCSA-N 1 0 488.968 3.739 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009007833 554861219 /nfs/dbraw/zinc/86/12/19/554861219.db2.gz VQSAHSZFOWFSQV-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1 ZINC000019882177 555527308 /nfs/dbraw/zinc/52/73/08/555527308.db2.gz LMFKCDPXZLBKLF-LJQANCHMSA-N 1 0 458.356 3.764 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019929330 555546142 /nfs/dbraw/zinc/54/61/42/555546142.db2.gz ACZSDWIHRIDBIZ-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000019938440 555556178 /nfs/dbraw/zinc/55/61/78/555556178.db2.gz BLOLFUQJRCQFNY-QFIPXVFZSA-N 1 0 480.517 3.599 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000019957043 555571881 /nfs/dbraw/zinc/57/18/81/555571881.db2.gz UWPNBNUMAQUHCE-LJQANCHMSA-N 1 0 489.366 3.606 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000019957755 555571964 /nfs/dbraw/zinc/57/19/64/555571964.db2.gz DGHADASNEMMGAG-IBGZPJMESA-N 1 0 459.340 3.598 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000013712832 555590536 /nfs/dbraw/zinc/59/05/36/555590536.db2.gz SKGGGHUKIJSPNX-JOCHJYFZSA-N 1 0 488.968 3.896 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000020219533 555714787 /nfs/dbraw/zinc/71/47/87/555714787.db2.gz JXDTUBKXGYXOKT-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)c1C ZINC000020219530 555714851 /nfs/dbraw/zinc/71/48/51/555714851.db2.gz MMWREMGBCALFMF-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000020219721 555715451 /nfs/dbraw/zinc/71/54/51/555715451.db2.gz WZQRRLXZCUBREC-QFIPXVFZSA-N 1 0 467.566 3.647 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(OC)cc1 ZINC000020219785 555715877 /nfs/dbraw/zinc/71/58/77/555715877.db2.gz OEYHHIPZKTYDNR-DEOSSOPVSA-N 1 0 476.577 3.962 50 30 JHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020228238 555718793 /nfs/dbraw/zinc/71/87/93/555718793.db2.gz VVIBSQAUGGCZGS-QHCPKHFHSA-N 1 0 450.535 3.721 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000020266876 555748307 /nfs/dbraw/zinc/74/83/07/555748307.db2.gz SLRADSBJFUMXSJ-QHCPKHFHSA-N 1 0 450.535 3.768 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020307991 555763840 /nfs/dbraw/zinc/76/38/40/555763840.db2.gz OBSWHYGSCOMRCX-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020324688 555772602 /nfs/dbraw/zinc/77/26/02/555772602.db2.gz LLVDAGDUSDBRMV-MZNJEOGPSA-N 1 0 492.572 3.717 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012560139 556051734 /nfs/dbraw/zinc/05/17/34/556051734.db2.gz ALCPPSCVJHFEIQ-JOCHJYFZSA-N 1 0 467.522 3.912 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024080667 556119130 /nfs/dbraw/zinc/11/91/30/556119130.db2.gz VWNYYAVDLGJXJQ-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147622 556124142 /nfs/dbraw/zinc/12/41/42/556124142.db2.gz ZDWGBBRETKSPHY-NDEPHWFRSA-N 1 0 475.589 3.826 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024193141 556126327 /nfs/dbraw/zinc/12/63/27/556126327.db2.gz WIFXNPWPVUWLQQ-HHHXNRCGSA-N 1 0 461.562 3.518 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC ZINC000100555089 569764419 /nfs/dbraw/zinc/76/44/19/569764419.db2.gz FYCNQJIOJUZSJL-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)s1 ZINC000101101117 569782710 /nfs/dbraw/zinc/78/27/10/569782710.db2.gz APLWJPOVUMXYAW-GROYHEBESA-N 1 0 478.412 3.896 50 30 JHEARO CC1=CC[C@@H]2C(=O)N(CC#CCN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@H]2C1 ZINC000101303792 569790838 /nfs/dbraw/zinc/79/08/38/569790838.db2.gz JFGMEMHIXSNQNC-SVBPBHIXSA-N 1 0 467.613 3.738 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313569 569792199 /nfs/dbraw/zinc/79/21/99/569792199.db2.gz XTYQQIADFZNYJV-ZHHPLPSFSA-N 1 0 450.535 3.633 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313758 569792336 /nfs/dbraw/zinc/79/23/36/569792336.db2.gz YXNDBZZRZNEVEA-FYPOKDMHSA-N 1 0 476.573 3.948 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102928537 569827231 /nfs/dbraw/zinc/82/72/31/569827231.db2.gz AZRGBBORNQMMHE-MWCANZRFSA-N 1 0 494.588 3.878 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC ZINC000102930728 569828275 /nfs/dbraw/zinc/82/82/75/569828275.db2.gz PCWGJWHHPLRODX-JBCNATCCSA-N 1 0 487.622 3.931 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102933100 569829085 /nfs/dbraw/zinc/82/90/85/569829085.db2.gz XMPMBEFDLWBRRI-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]32)C1=O ZINC000103010968 569831619 /nfs/dbraw/zinc/83/16/19/569831619.db2.gz WGJAWYUVNXYFHY-IOPXMQOCSA-N 1 0 451.526 3.755 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000103012515 569831664 /nfs/dbraw/zinc/83/16/64/569831664.db2.gz OYWJODSMLODSRH-MRQQXWCMSA-N 1 0 457.574 3.624 50 30 JHEARO COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1 ZINC000217538750 569880226 /nfs/dbraw/zinc/88/02/26/569880226.db2.gz IPJONUOGMNCCPI-ROSLMWAESA-N 1 0 498.535 3.576 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217612882 569880569 /nfs/dbraw/zinc/88/05/69/569880569.db2.gz GTZCSJJQGXSSJR-QQZZJUGLSA-N 1 0 491.591 3.821 50 30 JHEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000217662665 569880877 /nfs/dbraw/zinc/88/08/77/569880877.db2.gz IWLIFFRYHMNBMZ-YEBQTPLWSA-N 1 0 495.966 3.535 50 30 JHEARO C=CCC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245279115 570061321 /nfs/dbraw/zinc/06/13/21/570061321.db2.gz DCHMODPNDPJTFO-TZIWHRDSSA-N 1 0 458.624 3.911 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000248217273 570076205 /nfs/dbraw/zinc/07/62/05/570076205.db2.gz GTZCSJJQGXSSJR-IUZLCTNASA-N 1 0 491.591 3.821 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009046779 124015284 /nfs/dbraw/zinc/01/52/84/124015284.db2.gz CQEJMCWKJAYGGM-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO N#Cc1ccc(C[N@H+]2CCCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000009882184 195009911 /nfs/dbraw/zinc/00/99/11/195009911.db2.gz YLYRJFRNSOMFGS-UHFFFAOYSA-N 1 0 497.621 3.743 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]32)C1=O ZINC000096299600 130053036 /nfs/dbraw/zinc/05/30/36/130053036.db2.gz WGJAWYUVNXYFHY-FXHPXXOKSA-N 1 0 451.526 3.755 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102483698 130137070 /nfs/dbraw/zinc/13/70/70/130137070.db2.gz CBGTVQNAZILGAK-NXLSWJSLSA-N 1 0 482.577 3.871 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000102506553 130160948 /nfs/dbraw/zinc/16/09/48/130160948.db2.gz LWJPNBDULCLTNG-MOBKVPTQSA-N 1 0 488.968 3.739 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102707263 130253303 /nfs/dbraw/zinc/25/33/03/130253303.db2.gz XGQLRHBOVQBXKD-NPJIAGGLSA-N 1 0 494.588 3.546 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102707268 130253369 /nfs/dbraw/zinc/25/33/69/130253369.db2.gz XGQLRHBOVQBXKD-IUKMQXEJSA-N 1 0 494.588 3.546 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102868598 130341736 /nfs/dbraw/zinc/34/17/36/130341736.db2.gz WGIRUAWNSTUXRN-ZHHPLPSFSA-N 1 0 450.535 3.721 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102886348 130367577 /nfs/dbraw/zinc/36/75/77/130367577.db2.gz QMBSVUNGVCGFIK-SBXHHDGASA-N 1 0 482.577 3.722 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308891 518307939 /nfs/dbraw/zinc/30/79/39/518307939.db2.gz YKHPRJGYAYSZLC-RDGATRHJSA-N 1 0 484.662 3.709 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000015319967 518607128 /nfs/dbraw/zinc/60/71/28/518607128.db2.gz AKEKEHGOZRVUMT-XTOGBABISA-N 1 0 496.032 3.989 50 30 JHEARO C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033439 518768290 /nfs/dbraw/zinc/76/82/90/518768290.db2.gz FEPYBKCMTCSNSP-UHFFFAOYSA-N 1 0 496.677 3.910 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C1CC1 ZINC000036309395 518980480 /nfs/dbraw/zinc/98/04/80/518980480.db2.gz FZDIYBPBDDXOPU-LADGPHEKSA-N 1 0 484.662 3.898 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309088 518980948 /nfs/dbraw/zinc/98/09/48/518980948.db2.gz YKPFROJBLVIBKF-URXFXBBRSA-N 1 0 470.635 3.528 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309662 518981799 /nfs/dbraw/zinc/98/17/99/518981799.db2.gz MWUGBNQHDVXGIV-URXFXBBRSA-N 1 0 488.625 3.668 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305762 518983536 /nfs/dbraw/zinc/98/35/36/518983536.db2.gz PZZNNWWUHMMNRW-QFIPXVFZSA-N 1 0 481.593 3.900 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009045078 519008484 /nfs/dbraw/zinc/00/84/84/519008484.db2.gz MXNISEQRNZVOJG-ZHHPLPSFSA-N 1 0 450.535 3.633 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(COC)o3)CC2)C1=O ZINC000012036171 519339956 /nfs/dbraw/zinc/33/99/56/519339956.db2.gz OABYXPSLGQOJSQ-MHZLTWQESA-N 1 0 463.578 3.585 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009359507 519761996 /nfs/dbraw/zinc/76/19/96/519761996.db2.gz ZEMSVSLLBHXICV-HSZRJFAPSA-N 1 0 452.551 3.957 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000009043608 520598503 /nfs/dbraw/zinc/59/85/03/520598503.db2.gz AWAWISNHEDGQTP-HOGKFDNTSA-N 1 0 463.534 3.990 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016735218 520601415 /nfs/dbraw/zinc/60/14/15/520601415.db2.gz LDNCEMLGJBEJAO-NRFANRHFSA-N 1 0 454.523 3.685 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020149970 520603095 /nfs/dbraw/zinc/60/30/95/520603095.db2.gz UCRWNYSNMOJXQY-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC ZINC000009339597 520653991 /nfs/dbraw/zinc/65/39/91/520653991.db2.gz SKLBIMONRTVIQY-LFVOPCPISA-N 1 0 473.595 3.541 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009360735 520773336 /nfs/dbraw/zinc/77/33/36/520773336.db2.gz KTJJYQIWMIDHRU-SBXHHDGASA-N 1 0 482.577 3.952 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000020391952 520783497 /nfs/dbraw/zinc/78/34/97/520783497.db2.gz SZUYJBQKENNBAO-QHCPKHFHSA-N 1 0 468.550 3.718 50 30 JHEARO COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CC[N@H+]5CC6=CCO[C@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@H]54)cc1 ZINC000008917919 523456552 /nfs/dbraw/zinc/45/65/52/523456552.db2.gz QELIINZXEUUVJI-LIPYYIBRSA-N 1 0 467.569 3.852 50 30 biogenic JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009046873 525212940 /nfs/dbraw/zinc/21/29/40/525212940.db2.gz SXJDMPOIZWQHTJ-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102503255 535507877 /nfs/dbraw/zinc/50/78/77/535507877.db2.gz SYJWRHLSHLWDQL-BUANBSPESA-N 1 0 491.548 3.705 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000102550369 535509348 /nfs/dbraw/zinc/50/93/48/535509348.db2.gz AKSYPSKZBZPCJG-ZHHPLPSFSA-N 1 0 450.535 3.611 50 30 JHEARO CC[NH+](CC)CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000006144398 554510388 /nfs/dbraw/zinc/51/03/88/554510388.db2.gz VDKFZAMDUFKYQQ-UHFFFAOYSA-N 1 0 450.564 3.512 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008817952 554701141 /nfs/dbraw/zinc/70/11/41/554701141.db2.gz UPRVJLOGFFNIIS-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000008818161 554701661 /nfs/dbraw/zinc/70/16/61/554701661.db2.gz PHSNMVSGDFEIMM-HOGKFDNTSA-N 1 0 488.968 3.739 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008837713 554738803 /nfs/dbraw/zinc/73/88/03/554738803.db2.gz VGYFGAUMFMQNPJ-HOGKFDNTSA-N 1 0 464.518 3.823 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000008837809 554739102 /nfs/dbraw/zinc/73/91/02/554739102.db2.gz KZXMJXVMYYEJEK-NRFANRHFSA-N 1 0 487.984 3.992 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000008986551 554849405 /nfs/dbraw/zinc/84/94/05/554849405.db2.gz SHEBSVVXSPDXPO-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000013427126 555399864 /nfs/dbraw/zinc/39/98/64/555399864.db2.gz VOBTXVDBKGCBRK-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000013427528 555400648 /nfs/dbraw/zinc/40/06/48/555400648.db2.gz JWLULDJDZXEIKV-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@H]2CCCC[C@@H]12 ZINC000013539828 555488710 /nfs/dbraw/zinc/48/87/10/555488710.db2.gz WPVIHYLKEVGHBB-QUCCMNQESA-O 1 0 452.600 3.585 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000013550962 555491802 /nfs/dbraw/zinc/49/18/02/555491802.db2.gz ZRRZXYNMIMWCCH-HXUWFJFHSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000013617614 555537215 /nfs/dbraw/zinc/53/72/15/555537215.db2.gz ZTKWLWLVGOUGKW-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019929339 555546059 /nfs/dbraw/zinc/54/60/59/555546059.db2.gz FTWVLTNYPJHVBW-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019972571 555573953 /nfs/dbraw/zinc/57/39/53/555573953.db2.gz CZRBJXVKVMMQLR-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149650 555665387 /nfs/dbraw/zinc/66/53/87/555665387.db2.gz ODIJIQBAHJKRQZ-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149716 555665405 /nfs/dbraw/zinc/66/54/05/555665405.db2.gz XKMYGMQAZKGJKN-IBGZPJMESA-N 1 0 472.567 3.978 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000020193079 555694326 /nfs/dbraw/zinc/69/43/26/555694326.db2.gz INSNALATMXKBNY-HSZRJFAPSA-N 1 0 494.544 3.989 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020193173 555694656 /nfs/dbraw/zinc/69/46/56/555694656.db2.gz CUOYNZBBAAGSRQ-NRFANRHFSA-N 1 0 474.941 3.506 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020193361 555694667 /nfs/dbraw/zinc/69/46/67/555694667.db2.gz UFAXPLDBXIUPJG-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1 ZINC000020219358 555713693 /nfs/dbraw/zinc/71/36/93/555713693.db2.gz SBGZOIYYHBEDDD-HXUWFJFHSA-N 1 0 473.595 3.790 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020227522 555718034 /nfs/dbraw/zinc/71/80/34/555718034.db2.gz VKFMMGDBXNDRIP-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020230469 555721055 /nfs/dbraw/zinc/72/10/55/555721055.db2.gz MJZGRERPWBNWDT-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020230948 555721410 /nfs/dbraw/zinc/72/14/10/555721410.db2.gz XCKHJLFOGDIYTO-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000020266767 555748354 /nfs/dbraw/zinc/74/83/54/555748354.db2.gz XSZPUJOBGLUXGT-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020310546 555769154 /nfs/dbraw/zinc/76/91/54/555769154.db2.gz BCURJTWILQKSBE-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO CCN(CC)S(=O)(=O)c1ccc(N=NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000012570110 556073045 /nfs/dbraw/zinc/07/30/45/556073045.db2.gz WWHWRGITKFJAFH-UHFFFAOYSA-N 1 0 459.572 3.689 50 30 JHEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147349 556123819 /nfs/dbraw/zinc/12/38/19/556123819.db2.gz DPIGIZBBLVJDNL-HHHXNRCGSA-N 1 0 479.552 3.575 50 30 JHEARO C=CC[n+]1cn(C)c2cc(C(=O)OC)c(Nc3ccc(I)cc3F)cc21 ZINC000091293255 569721267 /nfs/dbraw/zinc/72/12/67/569721267.db2.gz BWXUHEWQAGLXAK-UHFFFAOYSA-O 1 0 466.274 3.926 50 30 JHEARO CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000100771375 569769416 /nfs/dbraw/zinc/76/94/16/569769416.db2.gz IZXJDWLNVCIZQW-GRAKNVEOSA-N 1 0 475.609 3.753 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 ZINC000102862833 569825264 /nfs/dbraw/zinc/82/52/64/569825264.db2.gz QDDBRAIIPNYGOP-ZHHPLPSFSA-N 1 0 468.550 3.521 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102873171 569826046 /nfs/dbraw/zinc/82/60/46/569826046.db2.gz OPMKWIHXNIAPHH-HOGKFDNTSA-N 1 0 456.514 3.606 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Cl)c1 ZINC000102875922 569826296 /nfs/dbraw/zinc/82/62/96/569826296.db2.gz MVPJDDQVVYJYPC-PGVNHDJNSA-N 1 0 452.942 3.670 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C)o1 ZINC000102927897 569826957 /nfs/dbraw/zinc/82/69/57/569826957.db2.gz DEGOOFGVUJGEJF-IAMBOQNYSA-N 1 0 450.539 3.698 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930578 569828103 /nfs/dbraw/zinc/82/81/03/569828103.db2.gz QQLYBDAUQLTLNC-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000102488238 130142623 /nfs/dbraw/zinc/14/26/23/130142623.db2.gz QLVSZTYKLSFKAJ-OBVHCKHUSA-N 1 0 487.984 3.835 50 30 JHEARO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102501590 130155512 /nfs/dbraw/zinc/15/55/12/130155512.db2.gz RBCOVIBVXVTVLF-ZHHPLPSFSA-N 1 0 483.996 3.550 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102516771 130169877 /nfs/dbraw/zinc/16/98/77/130169877.db2.gz JGDYFAGGSCVJFT-SBXHHDGASA-N 1 0 474.561 3.563 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC ZINC000102521049 130173529 /nfs/dbraw/zinc/17/35/29/130173529.db2.gz ISUDMAWJWJKJNN-YDJIHCHBSA-N 1 0 473.595 3.541 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102708891 130255432 /nfs/dbraw/zinc/25/54/32/130255432.db2.gz YDXZLAPXVOGQQN-NXLSWJSLSA-N 1 0 482.577 3.864 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102868601 130341840 /nfs/dbraw/zinc/34/18/40/130341840.db2.gz WGIRUAWNSTUXRN-AYWGPLOBSA-N 1 0 450.535 3.721 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878150 130352086 /nfs/dbraw/zinc/35/20/86/130352086.db2.gz LOWYOWDDGWABQW-HOGKFDNTSA-N 1 0 467.522 3.675 50 30 JHEARO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000036309545 518980314 /nfs/dbraw/zinc/98/03/14/518980314.db2.gz XBUFHCXWEAQOMU-XUZZJYLKSA-N 1 0 472.651 3.835 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C ZINC000036309224 518990881 /nfs/dbraw/zinc/99/08/81/518990881.db2.gz XJZOUMRPFFKXJP-GGAORHGYSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCn1c(SCC(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)nnc1-c1ccoc1C ZINC000012526567 519217356 /nfs/dbraw/zinc/21/73/56/519217356.db2.gz VAMRXGIIMVGEHC-UHFFFAOYSA-N 1 0 466.611 3.905 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020358590 520467134 /nfs/dbraw/zinc/46/71/34/520467134.db2.gz GWJVRDKDERWPAD-MZNJEOGPSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009177053 520599689 /nfs/dbraw/zinc/59/96/89/520599689.db2.gz KIXRNRNEAKPGRJ-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000020149993 520600829 /nfs/dbraw/zinc/60/08/29/520600829.db2.gz MCVUHYRHMVAFLR-QFIPXVFZSA-N 1 0 485.556 3.867 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313306 520652938 /nfs/dbraw/zinc/65/29/38/520652938.db2.gz YKAHKPWCEQQGJL-ONDFOOFZSA-N 1 0 477.605 3.840 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731024 520656309 /nfs/dbraw/zinc/65/63/09/520656309.db2.gz NJSSHECTBFAURL-NRFANRHFSA-N 1 0 471.485 3.663 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009244345 520781140 /nfs/dbraw/zinc/78/11/40/520781140.db2.gz VWYKVENLYHHIAK-NXLSWJSLSA-N 1 0 482.577 3.809 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1Cl ZINC000016733701 520876113 /nfs/dbraw/zinc/87/61/13/520876113.db2.gz ULJYHIXOXADDMC-OAQYLSRUSA-N 1 0 474.941 3.593 50 30 JHEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020547057 520908428 /nfs/dbraw/zinc/90/84/28/520908428.db2.gz FKTBWCIEAFILCA-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000009041671 522951387 /nfs/dbraw/zinc/95/13/87/522951387.db2.gz CJAJROGTICOMQT-AYWGPLOBSA-N 1 0 494.544 3.832 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000009271646 522954282 /nfs/dbraw/zinc/95/42/82/522954282.db2.gz IKXSRMSAQWTOOX-DEOSSOPVSA-N 1 0 482.577 3.884 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000009240693 523371587 /nfs/dbraw/zinc/37/15/87/523371587.db2.gz QXQIGQNACAWQSE-NHFXJNLRSA-N 1 0 473.913 3.630 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009244266 524890152 /nfs/dbraw/zinc/89/01/52/524890152.db2.gz OZGHOPIMSNBNAW-XMMPIXPASA-N 1 0 482.577 3.879 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000009301996 525213341 /nfs/dbraw/zinc/21/33/41/525213341.db2.gz HDTTYAXMDKSGRE-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000009042808 525757607 /nfs/dbraw/zinc/75/76/07/525757607.db2.gz SAHCIPOWVSZNOQ-NHFXJNLRSA-N 1 0 473.367 3.831 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102925191 535416967 /nfs/dbraw/zinc/41/69/67/535416967.db2.gz GQVXORVFVMJIOU-HOGKFDNTSA-N 1 0 456.514 3.606 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008817953 554701192 /nfs/dbraw/zinc/70/11/92/554701192.db2.gz UPRVJLOGFFNIIS-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000008818008 554701426 /nfs/dbraw/zinc/70/14/26/554701426.db2.gz FLXOVKIULUHTMN-QHCPKHFHSA-N 1 0 462.525 3.850 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008838023 554739291 /nfs/dbraw/zinc/73/92/91/554739291.db2.gz MPVBHRKHMFYBHJ-JOCHJYFZSA-N 1 0 467.522 3.912 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008903560 554797689 /nfs/dbraw/zinc/79/76/89/554797689.db2.gz IJTQAAMANBGBDL-JBCNATCCSA-N 1 0 485.378 3.997 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1OC ZINC000008904356 554798555 /nfs/dbraw/zinc/79/85/55/554798555.db2.gz AQQRUWXGUJYPKH-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019929337 555546093 /nfs/dbraw/zinc/54/60/93/555546093.db2.gz JAKLBUHJYPCKFW-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1OC ZINC000019938482 555556464 /nfs/dbraw/zinc/55/64/64/555556464.db2.gz RRRWFJPPLSMIKH-NSYGIPOTSA-N 1 0 494.588 3.947 50 30 JHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000019972572 555574111 /nfs/dbraw/zinc/57/41/11/555574111.db2.gz XRGLMEWXKKZOIR-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135117 555659694 /nfs/dbraw/zinc/65/96/94/555659694.db2.gz KUZAFZOKOKUBFS-OAQYLSRUSA-N 1 0 453.495 3.524 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC ZINC000020149695 555665349 /nfs/dbraw/zinc/66/53/49/555665349.db2.gz VIAAWQGCEJBJJZ-IBGZPJMESA-N 1 0 473.595 3.697 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000020149960 555665763 /nfs/dbraw/zinc/66/57/63/555665763.db2.gz JCVJVLBUEJASHO-OAQYLSRUSA-N 1 0 450.491 3.590 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000020150069 555666084 /nfs/dbraw/zinc/66/60/84/555666084.db2.gz OTSZHAIVZCEAID-JOCHJYFZSA-N 1 0 464.518 3.980 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020193068 555694334 /nfs/dbraw/zinc/69/43/34/555694334.db2.gz BZXUQGZLSRGGID-HXUWFJFHSA-N 1 0 473.595 3.697 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccco2)c1C ZINC000020193222 555694655 /nfs/dbraw/zinc/69/46/55/555694655.db2.gz VTTKFAWQDILBME-OAQYLSRUSA-N 1 0 471.554 3.711 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219430 555714438 /nfs/dbraw/zinc/71/44/38/555714438.db2.gz GTBOSYIGLQPPQR-QFIPXVFZSA-N 1 0 464.518 3.980 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219725 555715845 /nfs/dbraw/zinc/71/58/45/555715845.db2.gz IWHPPCLTXHOGSE-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020233210 555723870 /nfs/dbraw/zinc/72/38/70/555723870.db2.gz FJODDEUUNLXRPC-JOCHJYFZSA-N 1 0 465.506 3.690 50 30 JHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014541054 555831521 /nfs/dbraw/zinc/83/15/21/555831521.db2.gz SERPXPAFXRDELR-HSZRJFAPSA-N 1 0 462.638 3.891 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024193142 556126356 /nfs/dbraw/zinc/12/63/56/556126356.db2.gz WIFXNPWPVUWLQQ-MHZLTWQESA-N 1 0 461.562 3.518 50 30 JHEARO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@H](S)COCc2ccccc2)CC1 ZINC000026781191 556262485 /nfs/dbraw/zinc/26/24/85/556262485.db2.gz WYQJWVVCPPBQIP-QHCPKHFHSA-N 1 0 489.641 3.569 50 30 JHEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccncc3)cc2)c1 ZINC000100456690 569761537 /nfs/dbraw/zinc/76/15/37/569761537.db2.gz NOSXMBRLDNOMIO-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101287187 569789329 /nfs/dbraw/zinc/78/93/29/569789329.db2.gz IJTQAAMANBGBDL-MRJHHRETSA-N 1 0 485.378 3.997 50 30 JHEARO C[NH+](C)CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000040157941 569821794 /nfs/dbraw/zinc/82/17/94/569821794.db2.gz JASKFGGMZXTPPR-AWNIVKPZSA-N 1 0 451.386 3.575 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F ZINC000102873978 569826240 /nfs/dbraw/zinc/82/62/40/569826240.db2.gz WSLFXTRVFDCZBU-FIMCBBJJSA-N 1 0 452.526 3.913 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1OC ZINC000102932606 569828801 /nfs/dbraw/zinc/82/88/01/569828801.db2.gz ORZBYUZTVSGAPP-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169679338 569869645 /nfs/dbraw/zinc/86/96/45/569869645.db2.gz CTNWCIPAOXYXMJ-GGAORHGYSA-N 1 0 459.512 3.750 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245279527 570061597 /nfs/dbraw/zinc/06/15/97/570061597.db2.gz HBKYAZULEUYQNZ-ZJSXRUAMSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245280823 570062160 /nfs/dbraw/zinc/06/21/60/570062160.db2.gz UILCEAOOUOIVAO-ZJSXRUAMSA-N 1 0 472.651 3.837 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102498867 130153068 /nfs/dbraw/zinc/15/30/68/130153068.db2.gz SYVHUUSNVPDGHO-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102503064 130157207 /nfs/dbraw/zinc/15/72/07/130157207.db2.gz CLDARSSUHQVCHA-YDJIHCHBSA-N 1 0 473.913 3.630 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102522889 130175257 /nfs/dbraw/zinc/17/52/57/130175257.db2.gz BHQQKXPOGWAOSZ-NXLSWJSLSA-N 1 0 480.561 3.620 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000102530795 130184505 /nfs/dbraw/zinc/18/45/05/130184505.db2.gz JNIRIZSBNCVNHM-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102531687 130185313 /nfs/dbraw/zinc/18/53/13/130185313.db2.gz PSRJEXFZVREBMF-HOGKFDNTSA-N 1 0 467.522 3.755 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C ZINC000102697081 130243122 /nfs/dbraw/zinc/24/31/22/130243122.db2.gz QOYWVHLILBKUPN-AYWGPLOBSA-N 1 0 481.549 3.921 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000102861906 130332608 /nfs/dbraw/zinc/33/26/08/130332608.db2.gz PONZPWWJEAWHKY-AYWGPLOBSA-N 1 0 462.525 3.693 50 30 JHEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102891604 130373384 /nfs/dbraw/zinc/37/33/84/130373384.db2.gz OUHSLZRZDKFFRS-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000020612080 518661037 /nfs/dbraw/zinc/66/10/37/518661037.db2.gz BCPXYVPYKUKQAX-OIBNQHEGSA-N 1 0 452.595 3.847 50 30 biogenic JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C1CC1 ZINC000036309396 518980579 /nfs/dbraw/zinc/98/05/79/518980579.db2.gz FZDIYBPBDDXOPU-UPVQGACJSA-N 1 0 484.662 3.898 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306033 518991136 /nfs/dbraw/zinc/99/11/36/518991136.db2.gz ISRWYTLGUBDYNC-JOCHJYFZSA-N 1 0 481.593 3.900 50 30 JHEARO C=CCn1c2cc3c(cc2cc(CN2CCC([N@@H+]4CCC[C@@H](C(=O)OCC)C4)CC2)c1=O)CCC3 ZINC000012454458 519261552 /nfs/dbraw/zinc/26/15/52/519261552.db2.gz GXCKELMHJUUONY-HSZRJFAPSA-N 1 0 477.649 3.916 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(C(=O)OC)cc3)CC2)C1=O ZINC000012129865 519340610 /nfs/dbraw/zinc/34/06/10/519340610.db2.gz NCRBTPJYBMPCRD-LJAQVGFWSA-N 1 0 487.600 3.632 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009357635 519762153 /nfs/dbraw/zinc/76/21/53/519762153.db2.gz UXVYQLMQTNYJER-QFIPXVFZSA-N 1 0 467.522 3.770 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009244327 520328699 /nfs/dbraw/zinc/32/86/99/520328699.db2.gz XALQQUDEOIVMKF-QHCPKHFHSA-N 1 0 498.576 3.641 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009237456 520598744 /nfs/dbraw/zinc/59/87/44/520598744.db2.gz FWESDLAGRQSNNS-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020149914 520602941 /nfs/dbraw/zinc/60/29/41/520602941.db2.gz GZUHQUVAEFLAKC-QHCPKHFHSA-N 1 0 480.561 3.792 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000009271220 520650226 /nfs/dbraw/zinc/65/02/26/520650226.db2.gz QSMLECZSSCGQDI-NXLSWJSLSA-N 1 0 480.561 3.966 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013598714 520657333 /nfs/dbraw/zinc/65/73/33/520657333.db2.gz FFULRRPZLWKBTN-JOCHJYFZSA-N 1 0 467.522 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 ZINC000020358328 520658178 /nfs/dbraw/zinc/65/81/78/520658178.db2.gz VDMZPGNHMPMHDA-OAQYLSRUSA-N 1 0 487.984 3.992 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009359591 521233191 /nfs/dbraw/zinc/23/31/91/521233191.db2.gz HORCLTGDLQTLCR-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009359537 524111128 /nfs/dbraw/zinc/11/11/28/524111128.db2.gz BWSWFVKKMQMPRT-JOCHJYFZSA-N 1 0 468.550 3.631 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(F)c3)oc21 ZINC000009123627 524256587 /nfs/dbraw/zinc/25/65/87/524256587.db2.gz WJOCCLXSRKMLTO-MRJHHRETSA-N 1 0 452.482 3.954 50 30 JHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313015 525516067 /nfs/dbraw/zinc/51/60/67/525516067.db2.gz LKFVOTARVSHWMU-OSPHWJPCSA-N 1 0 463.578 3.606 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009235070 525757738 /nfs/dbraw/zinc/75/77/38/525757738.db2.gz MBYMGJSKHDLMDW-YDJIHCHBSA-N 1 0 473.367 3.831 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)cc1 ZINC000102878117 535507237 /nfs/dbraw/zinc/50/72/37/535507237.db2.gz MFJMGZJVTDYQBJ-WZLGSTDNSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(O)c(OC)c1 ZINC000102928541 535507470 /nfs/dbraw/zinc/50/74/70/535507470.db2.gz AZRGBBORNQMMHE-NEMSTITPSA-N 1 0 494.588 3.878 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000102880650 535509008 /nfs/dbraw/zinc/50/90/08/535509008.db2.gz BYGUKXIGLQPPSI-YDJIHCHBSA-N 1 0 485.606 3.700 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1OC ZINC000102521778 535509154 /nfs/dbraw/zinc/50/91/54/535509154.db2.gz AQQRUWXGUJYPKH-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008816974 554699228 /nfs/dbraw/zinc/69/92/28/554699228.db2.gz QCTJJSSNMHNRDM-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1 ZINC000008837228 554737876 /nfs/dbraw/zinc/73/78/76/554737876.db2.gz RAWUASHXTSTKHN-IAMBOQNYSA-N 1 0 485.556 3.711 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F ZINC000008837298 554738107 /nfs/dbraw/zinc/73/81/07/554738107.db2.gz WYSUKZCYPHXYBW-HFEWCJDKSA-N 1 0 485.556 3.711 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000008837810 554739062 /nfs/dbraw/zinc/73/90/62/554739062.db2.gz KZXMJXVMYYEJEK-OAQYLSRUSA-N 1 0 487.984 3.992 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000008914997 554808182 /nfs/dbraw/zinc/80/81/82/554808182.db2.gz UMWNYFDMVJRBDD-HSZRJFAPSA-N 1 0 498.576 3.640 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000008921248 554818135 /nfs/dbraw/zinc/81/81/35/554818135.db2.gz NUZRASRQBYNEOK-FQEVSTJZSA-N 1 0 473.957 3.602 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000009008043 554862224 /nfs/dbraw/zinc/86/22/24/554862224.db2.gz BEEIJSFRMRZGFQ-FQEVSTJZSA-N 1 0 473.957 3.602 50 30 JHEARO CC1(C)Cc2c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc(N3CC[NH2+]CC3)c2CO1 ZINC000009049284 554871473 /nfs/dbraw/zinc/87/14/73/554871473.db2.gz RSVMBHSGTAGSPC-UHFFFAOYSA-N 1 0 472.014 3.598 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928710 555544305 /nfs/dbraw/zinc/54/43/05/555544305.db2.gz QVHDIYOZVFLCGS-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000019929382 555546542 /nfs/dbraw/zinc/54/65/42/555546542.db2.gz JKLDEIXOBHVYHF-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000019972573 555574042 /nfs/dbraw/zinc/57/40/42/555574042.db2.gz XRGLMEWXKKZOIR-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1OC ZINC000020130685 555655807 /nfs/dbraw/zinc/65/58/07/555655807.db2.gz HZLFSNPRZCPHLW-JOCHJYFZSA-N 1 0 483.521 3.532 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020134435 555659067 /nfs/dbraw/zinc/65/90/67/555659067.db2.gz CMTZIISJNXGVPB-HSZRJFAPSA-N 1 0 464.518 3.980 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149717 555665366 /nfs/dbraw/zinc/66/53/66/555665366.db2.gz XKMYGMQAZKGJKN-LJQANCHMSA-N 1 0 472.567 3.978 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000020192039 555693041 /nfs/dbraw/zinc/69/30/41/555693041.db2.gz KKMDENDGCDYOIN-OAQYLSRUSA-N 1 0 488.968 3.896 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219340 555713809 /nfs/dbraw/zinc/71/38/09/555713809.db2.gz QFNZIFDRSZCTJW-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000020219416 555714405 /nfs/dbraw/zinc/71/44/05/555714405.db2.gz XJFLKYRKPHXUPP-QFIPXVFZSA-N 1 0 494.544 3.989 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219767 555715772 /nfs/dbraw/zinc/71/57/72/555715772.db2.gz XGIFRAUKIXKFOF-QHCPKHFHSA-N 1 0 462.550 3.571 50 30 JHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020228241 555718714 /nfs/dbraw/zinc/71/87/14/555718714.db2.gz VVIBSQAUGGCZGS-HSZRJFAPSA-N 1 0 450.535 3.721 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000020230472 555721106 /nfs/dbraw/zinc/72/11/06/555721106.db2.gz MJZGRERPWBNWDT-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263225 555745473 /nfs/dbraw/zinc/74/54/73/555745473.db2.gz VHGIFZIMKCAMAC-JOCHJYFZSA-N 1 0 456.539 3.915 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024080655 556119123 /nfs/dbraw/zinc/11/91/23/556119123.db2.gz UNFUZIUOTHFHAG-DEOSSOPVSA-N 1 0 465.594 3.990 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024081448 556120527 /nfs/dbraw/zinc/12/05/27/556120527.db2.gz CBIPBMFWLJJDPV-XMMPIXPASA-N 1 0 463.578 3.766 50 30 JHEARO C[C@@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)cc1 ZINC000013040184 556242615 /nfs/dbraw/zinc/24/26/15/556242615.db2.gz DTXKJTXHFSPGKR-MRXNPFEDSA-N 1 0 463.003 3.880 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C1CC1 ZINC000105003810 569849400 /nfs/dbraw/zinc/84/94/00/569849400.db2.gz NLBHGUKYXDEQNJ-QPPBQGQZSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003445 569849405 /nfs/dbraw/zinc/84/94/05/569849405.db2.gz IGKUJLSMHMPHQI-NZQKXSOJSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000105004154 569849691 /nfs/dbraw/zinc/84/96/91/569849691.db2.gz HBKYAZULEUYQNZ-XUZZJYLKSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@@+](C)(CC(=O)OC)C4)OCO3)cc1 ZINC000253390376 570095739 /nfs/dbraw/zinc/09/57/39/570095739.db2.gz BXYUDFXLIGOMNF-MSMCMOKRSA-N 1 0 480.537 3.561 50 30 biogenic JHEARO COc1ccc(-c2csc(NC(=O)CN3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)n2)c(OC)c1 ZINC000021407021 195300953 /nfs/dbraw/zinc/30/09/53/195300953.db2.gz DHWHEZXQOSBZPZ-UHFFFAOYSA-N 1 0 491.617 3.845 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102522785 130175240 /nfs/dbraw/zinc/17/52/40/130175240.db2.gz WUXBHKRPAMLLOW-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000102522977 130175263 /nfs/dbraw/zinc/17/52/63/130175263.db2.gz FDRMGJGKJQYRNA-AYWGPLOBSA-N 1 0 462.525 3.693 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102543509 130199924 /nfs/dbraw/zinc/19/99/24/130199924.db2.gz MCTQEDVANGLGDQ-ZHHPLPSFSA-N 1 0 482.577 3.866 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000102551663 130203577 /nfs/dbraw/zinc/20/35/77/130203577.db2.gz ZNTDAWHEGHLXJZ-SBXHHDGASA-N 1 0 482.577 3.864 50 30 JHEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102618341 130225408 /nfs/dbraw/zinc/22/54/08/130225408.db2.gz GZFJDPWHBROAAJ-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102723988 130269021 /nfs/dbraw/zinc/26/90/21/130269021.db2.gz UTBRKKSMYNBSMG-HOGKFDNTSA-N 1 0 486.540 3.615 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000102883243 130363075 /nfs/dbraw/zinc/36/30/75/130363075.db2.gz QAXJIITZAJTVER-NHFXJNLRSA-N 1 0 473.913 3.630 50 30 JHEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000102897216 130379394 /nfs/dbraw/zinc/37/93/94/130379394.db2.gz VYQDRAIIYCMUDG-ZHHPLPSFSA-N 1 0 452.551 3.713 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306346 518308232 /nfs/dbraw/zinc/30/82/32/518308232.db2.gz XNMYTOBWQDIJIX-HSZRJFAPSA-N 1 0 463.578 3.647 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009353064 519011747 /nfs/dbraw/zinc/01/17/47/519011747.db2.gz UNGIURMLMCENKS-HOGKFDNTSA-N 1 0 465.506 3.533 50 30 JHEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000014991558 519069561 /nfs/dbraw/zinc/06/95/61/519069561.db2.gz HJCSGCIPUDGUJL-NRFANRHFSA-N 1 0 459.594 3.711 50 30 JHEARO C=CCn1c(SCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)cc1 ZINC000012800335 519209823 /nfs/dbraw/zinc/20/98/23/519209823.db2.gz ZNDCMGXEMKOORP-OAQYLSRUSA-N 1 0 463.607 3.623 50 30 JHEARO C=C[C@@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036310270 519297677 /nfs/dbraw/zinc/29/76/77/519297677.db2.gz IFIKAYDWOQVHMC-NBGIEHNGSA-N 1 0 458.624 3.911 50 30 JHEARO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3cccc4nccnc34)CC2)C1=O ZINC000014963562 519340853 /nfs/dbraw/zinc/34/08/53/519340853.db2.gz XEOLFJZPALBDMJ-NDEPHWFRSA-N 1 0 485.563 3.538 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(C(=O)OC)cc3)CC2)C1=O ZINC000012129858 519342107 /nfs/dbraw/zinc/34/21/07/519342107.db2.gz NCRBTPJYBMPCRD-GDLZYMKVSA-N 1 0 487.600 3.632 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244176 520324647 /nfs/dbraw/zinc/32/46/47/520324647.db2.gz YGKMJSFQFIYMSF-HSZRJFAPSA-N 1 0 468.550 3.720 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020193082 520431682 /nfs/dbraw/zinc/43/16/82/520431682.db2.gz LOPYWTCXJBIKMD-QHCPKHFHSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009177580 520598443 /nfs/dbraw/zinc/59/84/43/520598443.db2.gz PNBFFWTXXAXDPS-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009046021 520598917 /nfs/dbraw/zinc/59/89/17/520598917.db2.gz WHFHTAYBCCACGB-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC ZINC000009008499 520599650 /nfs/dbraw/zinc/59/96/50/520599650.db2.gz UVSOMDAVZDDJCM-YDJIHCHBSA-N 1 0 457.596 3.922 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020391352 520600355 /nfs/dbraw/zinc/60/03/55/520600355.db2.gz VBHIKQDPFLMKEC-HSZRJFAPSA-N 1 0 491.548 3.861 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016731742 520656177 /nfs/dbraw/zinc/65/61/77/520656177.db2.gz MLIBKSBHXUUAEL-QFIPXVFZSA-N 1 0 484.524 3.541 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009071117 520842335 /nfs/dbraw/zinc/84/23/35/520842335.db2.gz XIRDYZGPAIBNRI-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009067227 520843919 /nfs/dbraw/zinc/84/39/19/520843919.db2.gz BTYCQOZSELRWQV-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000009271616 520875824 /nfs/dbraw/zinc/87/58/24/520875824.db2.gz NTBIJYQJFUZJGN-QFIPXVFZSA-N 1 0 488.968 3.896 50 30 JHEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000016753593 520894445 /nfs/dbraw/zinc/89/44/45/520894445.db2.gz ILRBCSHJWVWGAK-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO CCOc1ccc(NC(=O)[C@@H]2c3cccc[n+]3CC(=O)N2c2ccc(Br)cc2)cc1 ZINC000013366977 521106781 /nfs/dbraw/zinc/10/67/81/521106781.db2.gz IVIGGULCSLZMDK-QFIPXVFZSA-O 1 0 467.343 3.862 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009271491 521233113 /nfs/dbraw/zinc/23/31/13/521233113.db2.gz YBTKKPMGVCOVIR-COUQNMRISA-N 1 0 476.577 3.723 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000024147973 521235674 /nfs/dbraw/zinc/23/56/74/521235674.db2.gz VDCPQRXTBCGDHU-HSZRJFAPSA-N 1 0 464.518 3.980 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046561 521265085 /nfs/dbraw/zinc/26/50/85/521265085.db2.gz DQICWTKZTWPXFP-MOBKVPTQSA-N 1 0 456.539 3.841 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020443815 521413042 /nfs/dbraw/zinc/41/30/42/521413042.db2.gz AMLUTDJTJZQFHD-QMHKHESXSA-N 1 0 450.535 3.549 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020266632 521424355 /nfs/dbraw/zinc/42/43/55/521424355.db2.gz GGVFIGADMGFTJQ-XDHUDOTRSA-N 1 0 464.562 3.939 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 ZINC000009328555 521755566 /nfs/dbraw/zinc/75/55/66/521755566.db2.gz YYPBJROCEHJCAM-NPJIAGGLSA-N 1 0 472.541 3.955 50 30 JHEARO COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009270559 522170997 /nfs/dbraw/zinc/17/09/97/522170997.db2.gz PFOWAWPKJTUAHR-MOBKVPTQSA-N 1 0 462.502 3.593 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000012468597 523554697 /nfs/dbraw/zinc/55/46/97/523554697.db2.gz AKCHYOKGARVCPQ-HXUWFJFHSA-N 1 0 474.941 3.506 50 30 JHEARO COc1ccc(C(=O)CSc2nc3c[n+](CC(=O)c4ccc(OC)cc4)ccc3n2C)cc1 ZINC000009433857 523589023 /nfs/dbraw/zinc/58/90/23/523589023.db2.gz MOHIAUNJFJBASC-UHFFFAOYSA-N 1 0 462.551 3.736 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000009123574 524258060 /nfs/dbraw/zinc/25/80/60/524258060.db2.gz GQRSQCJKTJVHOK-JBCNATCCSA-N 1 0 479.489 3.723 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 ZINC000009271692 525552598 /nfs/dbraw/zinc/55/25/98/525552598.db2.gz NYBRHODOLDKIBO-QHCPKHFHSA-N 1 0 489.532 3.619 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000102504631 535508177 /nfs/dbraw/zinc/50/81/77/535508177.db2.gz HBARUDMCOLTAMW-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO Cc1ccc(S(=O)(=O)NC2=C([n+]3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1 ZINC000002217940 554099177 /nfs/dbraw/zinc/09/91/77/554099177.db2.gz SMGDTWKXDRPXQE-UHFFFAOYSA-O 1 0 455.515 3.662 50 30 JHEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)N2CCCCC2)cc1OC ZINC000002347167 554159599 /nfs/dbraw/zinc/15/95/99/554159599.db2.gz WUAXYDQXPTXHIF-UHFFFAOYSA-N 1 0 465.570 3.765 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000008742668 554645404 /nfs/dbraw/zinc/64/54/04/554645404.db2.gz QDYKATAPEBWFID-QFIPXVFZSA-N 1 0 468.550 3.551 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 ZINC000008742647 554645429 /nfs/dbraw/zinc/64/54/29/554645429.db2.gz CGKCHWZGEXFFEO-WOOAAIBNSA-N 1 0 461.331 3.962 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000008836660 554736910 /nfs/dbraw/zinc/73/69/10/554736910.db2.gz XMPMBEFDLWBRRI-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008837626 554738583 /nfs/dbraw/zinc/73/85/83/554738583.db2.gz LGKIMWOXOTUABN-HOGKFDNTSA-N 1 0 488.968 3.739 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008838261 554739821 /nfs/dbraw/zinc/73/98/21/554739821.db2.gz LRXNMNXQLJMVNO-XMMPIXPASA-N 1 0 474.561 3.738 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000009007882 554861557 /nfs/dbraw/zinc/86/15/57/554861557.db2.gz BODWQRKPAJOJKE-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009007999 554861934 /nfs/dbraw/zinc/86/19/34/554861934.db2.gz GYRVFJGIMVTWNT-NRFANRHFSA-N 1 0 453.495 3.524 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009008018 554861940 /nfs/dbraw/zinc/86/19/40/554861940.db2.gz MILAUIAZPCBJKC-JBCNATCCSA-N 1 0 458.580 3.919 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427170 555400269 /nfs/dbraw/zinc/40/02/69/555400269.db2.gz LFIAQORQJJLZPJ-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000013581671 555519833 /nfs/dbraw/zinc/51/98/33/555519833.db2.gz SZIQFDWZVZHLQV-HXUWFJFHSA-N 1 0 473.367 3.906 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019938496 555556618 /nfs/dbraw/zinc/55/66/18/555556618.db2.gz NNHVTZQDNHLSSE-FYSMJZIKSA-N 1 0 480.561 3.557 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019972577 555574080 /nfs/dbraw/zinc/57/40/80/555574080.db2.gz JJBMEPTXYKIAFA-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013714464 555591997 /nfs/dbraw/zinc/59/19/97/555591997.db2.gz KWSKOKKHZGMNOR-JOCHJYFZSA-N 1 0 488.968 3.896 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000020081243 555630205 /nfs/dbraw/zinc/63/02/05/555630205.db2.gz WDGPRQHCAFNZGM-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020150168 555666315 /nfs/dbraw/zinc/66/63/15/555666315.db2.gz WAZGTWLQECZSGG-XMMPIXPASA-N 1 0 474.561 3.719 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1C ZINC000020193098 555694371 /nfs/dbraw/zinc/69/43/71/555694371.db2.gz IIBIFCLQBYATFL-LJQANCHMSA-N 1 0 494.375 3.865 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263030 555745359 /nfs/dbraw/zinc/74/53/59/555745359.db2.gz PRDKEHWHJWCISM-QFIPXVFZSA-N 1 0 456.539 3.997 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020264802 555746979 /nfs/dbraw/zinc/74/69/79/555746979.db2.gz ZOYQGFGGSKCDGS-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332801 555777230 /nfs/dbraw/zinc/77/72/30/555777230.db2.gz PXPWZUDVIXHOOT-OSPHWJPCSA-N 1 0 464.562 3.939 50 30 JHEARO C=CCn1c(SCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)cc1 ZINC000012800345 556114316 /nfs/dbraw/zinc/11/43/16/556114316.db2.gz ZNDCMGXEMKOORP-NRFANRHFSA-N 1 0 463.607 3.623 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024116211 556122300 /nfs/dbraw/zinc/12/23/00/556122300.db2.gz PESQMSCDLMRLMI-HSZRJFAPSA-N 1 0 450.535 3.708 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000017137828 556224143 /nfs/dbraw/zinc/22/41/43/556224143.db2.gz IGVGGIMMKPNZGS-HSZRJFAPSA-N 1 0 451.567 3.955 50 30 biogenic JHEARO COc1cccc([C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)[NH+]2CCCC2)c1 ZINC000030671623 556369814 /nfs/dbraw/zinc/36/98/14/556369814.db2.gz WMHIWZRHWVLSLS-QHCPKHFHSA-N 1 0 489.576 3.985 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000019794438 556373464 /nfs/dbraw/zinc/37/34/64/556373464.db2.gz QJLFJGYLJBZCLF-OAQYLSRUSA-N 1 0 453.495 3.524 50 30 JHEARO CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 ZINC000095346053 569722261 /nfs/dbraw/zinc/72/22/61/569722261.db2.gz ZBTKOIIDPFROGY-UHFFFAOYSA-O 1 0 453.565 3.559 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100162589 569754420 /nfs/dbraw/zinc/75/44/20/569754420.db2.gz OYWJODSMLODSRH-LXWWHYRRSA-N 1 0 457.574 3.624 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000100191133 569755057 /nfs/dbraw/zinc/75/50/57/569755057.db2.gz CHNIHFZNNIRHHT-CWSBKQHBSA-N 1 0 450.535 3.721 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101864259 569806595 /nfs/dbraw/zinc/80/65/95/569806595.db2.gz IOVHXBSZVDBQPQ-HOGKFDNTSA-N 1 0 467.522 3.613 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102169173 569810441 /nfs/dbraw/zinc/81/04/41/569810441.db2.gz FJHPIHRQLFFEQV-AYWGPLOBSA-N 1 0 481.549 3.921 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102861223 569824987 /nfs/dbraw/zinc/82/49/87/569824987.db2.gz SXJZIKMNTAFANQ-BUANBSPESA-N 1 0 481.593 3.915 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102872937 569825960 /nfs/dbraw/zinc/82/59/60/569825960.db2.gz YPWDJTDCDAVXFW-QOJBNDRUSA-N 1 0 497.393 3.697 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C)o1 ZINC000102927901 569827045 /nfs/dbraw/zinc/82/70/45/569827045.db2.gz DEGOOFGVUJGEJF-HFEWCJDKSA-N 1 0 450.539 3.698 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C1CC1 ZINC000105003923 569849459 /nfs/dbraw/zinc/84/94/59/569849459.db2.gz FZDIYBPBDDXOPU-VWNXMTODSA-N 1 0 484.662 3.898 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000105004031 569849718 /nfs/dbraw/zinc/84/97/18/569849718.db2.gz VECJETCDGFPVQP-RDGATRHJSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169679339 569869592 /nfs/dbraw/zinc/86/95/92/569869592.db2.gz CTNWCIPAOXYXMJ-GMAHTHKFSA-N 1 0 459.512 3.750 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)[C@@H](C)C(C)(C)O ZINC000169681713 569870865 /nfs/dbraw/zinc/87/08/65/569870865.db2.gz HAQUVZGIEZRBDY-PGRDOPGGSA-N 1 0 458.624 3.909 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000217613858 569880550 /nfs/dbraw/zinc/88/05/50/569880550.db2.gz AKEKEHGOZRVUMT-MRESPNAKSA-N 1 0 496.032 3.989 50 30 JHEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000003371292 194305658 /nfs/dbraw/zinc/30/56/58/194305658.db2.gz GUEFKZKCKPLDLO-UHFFFAOYSA-O 1 0 470.471 3.699 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102497837 130151735 /nfs/dbraw/zinc/15/17/35/130151735.db2.gz IDWVWSMJEUXHMW-BUANBSPESA-N 1 0 481.593 3.915 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000102509573 130164009 /nfs/dbraw/zinc/16/40/09/130164009.db2.gz HZHFBGNBAGLCSG-AYWGPLOBSA-N 1 0 451.567 3.942 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102516762 130169967 /nfs/dbraw/zinc/16/99/67/130169967.db2.gz JGDYFAGGSCVJFT-NXLSWJSLSA-N 1 0 474.561 3.563 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C ZINC000102533974 130187890 /nfs/dbraw/zinc/18/78/90/130187890.db2.gz MMPIHNKHTXEPSS-MOBKVPTQSA-N 1 0 467.522 3.674 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102557380 130206291 /nfs/dbraw/zinc/20/62/91/130206291.db2.gz FFWJXUXSBZHOBH-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000102861908 130332481 /nfs/dbraw/zinc/33/24/81/130332481.db2.gz PONZPWWJEAWHKY-ZHHPLPSFSA-N 1 0 462.525 3.693 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102879120 130354048 /nfs/dbraw/zinc/35/40/48/130354048.db2.gz HZGCLCCHDUKASG-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102881020 130357467 /nfs/dbraw/zinc/35/74/67/130357467.db2.gz SAKQPDGKWXPPRP-HFEWCJDKSA-N 1 0 467.566 3.525 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102890534 130372233 /nfs/dbraw/zinc/37/22/33/130372233.db2.gz VELORSSLJINAAL-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 ZINC000020612082 518660730 /nfs/dbraw/zinc/66/07/30/518660730.db2.gz BCPXYVPYKUKQAX-OHMUQWHNSA-N 1 0 452.595 3.847 50 30 biogenic JHEARO C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000035991307 518841564 /nfs/dbraw/zinc/84/15/64/518841564.db2.gz RBHPUUVRUKVUKV-MHZLTWQESA-N 1 0 488.632 3.882 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309499 518982634 /nfs/dbraw/zinc/98/26/34/518982634.db2.gz UILCEAOOUOIVAO-URXFXBBRSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000016115974 519020109 /nfs/dbraw/zinc/02/01/09/519020109.db2.gz VSKAQGNWVIISHN-JOCHJYFZSA-N 1 0 465.506 3.608 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009244328 520328861 /nfs/dbraw/zinc/32/88/61/520328861.db2.gz XALQQUDEOIVMKF-HSZRJFAPSA-N 1 0 498.576 3.641 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009068032 520598779 /nfs/dbraw/zinc/59/87/79/520598779.db2.gz KSGMPZXOJDVNCW-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC ZINC000009302128 520600681 /nfs/dbraw/zinc/60/06/81/520600681.db2.gz HWJPPBIYBOJKGJ-NHFXJNLRSA-N 1 0 487.622 3.931 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009328762 520651969 /nfs/dbraw/zinc/65/19/69/520651969.db2.gz AAUSYYYMSXBSEE-SBXHHDGASA-N 1 0 482.577 3.952 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009313307 520654024 /nfs/dbraw/zinc/65/40/24/520654024.db2.gz YKAHKPWCEQQGJL-YJBPAFNHSA-N 1 0 477.605 3.840 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009234135 520843760 /nfs/dbraw/zinc/84/37/60/520843760.db2.gz CXDCUSNEFZRGIX-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000009412799 521754742 /nfs/dbraw/zinc/75/47/42/521754742.db2.gz JGMXVHHPJRQDEW-SBXHHDGASA-N 1 0 457.530 3.644 50 30 JHEARO COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000011872426 522730163 /nfs/dbraw/zinc/73/01/63/522730163.db2.gz QSVSPCPHISYYGQ-HHHXNRCGSA-N 1 0 480.624 3.876 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219421 524109841 /nfs/dbraw/zinc/10/98/41/524109841.db2.gz LUKDCOPWANWMTN-JOCHJYFZSA-N 1 0 464.518 3.980 50 30 JHEARO COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009274920 524805564 /nfs/dbraw/zinc/80/55/64/524805564.db2.gz LFSCVTYWFFXLMH-DEOSSOPVSA-N 1 0 474.561 3.719 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009244265 524910237 /nfs/dbraw/zinc/91/02/37/524910237.db2.gz OZGHOPIMSNBNAW-DEOSSOPVSA-N 1 0 482.577 3.879 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009354273 525389699 /nfs/dbraw/zinc/38/96/99/525389699.db2.gz WTRVPERZVWNLNV-MWTRTKDXSA-N 1 0 450.535 3.549 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000009045697 525552197 /nfs/dbraw/zinc/55/21/97/525552197.db2.gz DISFPRINZYQVAI-HSZRJFAPSA-N 1 0 462.525 3.850 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 ZINC000009008646 525552566 /nfs/dbraw/zinc/55/25/66/525552566.db2.gz UYLYGIOZLQBTIM-JOCHJYFZSA-N 1 0 464.953 3.974 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000009235074 525757510 /nfs/dbraw/zinc/75/75/10/525757510.db2.gz MBYMGJSKHDLMDW-NHFXJNLRSA-N 1 0 473.367 3.831 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000102894870 535509587 /nfs/dbraw/zinc/50/95/87/535509587.db2.gz PVYQRJFKINRYAF-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102882201 536566565 /nfs/dbraw/zinc/56/65/65/536566565.db2.gz RMCBNXDTZOEBTG-YDJIHCHBSA-N 1 0 473.367 3.749 50 30 JHEARO CC1(C)Cc2c(C#N)c(NC(=O)CCCN3C(=O)c4ccccc4C3=O)sc2C(C)(C)[NH2+]1 ZINC000001175419 553926020 /nfs/dbraw/zinc/92/60/20/553926020.db2.gz UKTHELWDJGMGOD-UHFFFAOYSA-N 1 0 450.564 3.794 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000008739324 554640849 /nfs/dbraw/zinc/64/08/49/554640849.db2.gz MHVMQOHMTHAVIP-HXUWFJFHSA-N 1 0 473.367 3.906 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000008817348 554700118 /nfs/dbraw/zinc/70/01/18/554700118.db2.gz SFLOAILQQWNZCS-ZHHPLPSFSA-N 1 0 494.544 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000008988107 554850570 /nfs/dbraw/zinc/85/05/70/554850570.db2.gz YEGRYSCZMDCJJC-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009008165 554862480 /nfs/dbraw/zinc/86/24/80/554862480.db2.gz KSGMPZXOJDVNCW-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO Cc1ccc(OCCN2CC[NH+](C[C@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891817 555530394 /nfs/dbraw/zinc/53/03/94/555530394.db2.gz NSXSXRXNHUGCSE-QHCPKHFHSA-N 1 0 471.601 3.802 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019929335 555546162 /nfs/dbraw/zinc/54/61/62/555546162.db2.gz JAKLBUHJYPCKFW-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000019938441 555556123 /nfs/dbraw/zinc/55/61/23/555556123.db2.gz BLOLFUQJRCQFNY-JOCHJYFZSA-N 1 0 480.517 3.599 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020065975 555625511 /nfs/dbraw/zinc/62/55/11/555625511.db2.gz HUWBFXXQRMCJKF-JOCHJYFZSA-N 1 0 483.521 3.532 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020109587 555645592 /nfs/dbraw/zinc/64/55/92/555645592.db2.gz BNTPSELFKDGJJV-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccco2)c1C ZINC000020193224 555694621 /nfs/dbraw/zinc/69/46/21/555694621.db2.gz VTTKFAWQDILBME-NRFANRHFSA-N 1 0 471.554 3.711 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020228040 555718780 /nfs/dbraw/zinc/71/87/80/555718780.db2.gz IOIZOZLKSHYPOQ-QFIPXVFZSA-N 1 0 456.514 3.763 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020229881 555720243 /nfs/dbraw/zinc/72/02/43/555720243.db2.gz JKEGYTVBJHDOJL-HSZRJFAPSA-N 1 0 464.562 3.895 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263033 555745312 /nfs/dbraw/zinc/74/53/12/555745312.db2.gz PRDKEHWHJWCISM-JOCHJYFZSA-N 1 0 456.539 3.997 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020324671 555772552 /nfs/dbraw/zinc/77/25/52/555772552.db2.gz LLVDAGDUSDBRMV-XDHUDOTRSA-N 1 0 492.572 3.717 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000026532726 556256139 /nfs/dbraw/zinc/25/61/39/556256139.db2.gz URSADQNVSUJERY-QFIPXVFZSA-N 1 0 456.514 3.768 50 30 JHEARO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000030595262 556368057 /nfs/dbraw/zinc/36/80/57/556368057.db2.gz CTQKDLGNJISKCC-UHFFFAOYSA-N 1 0 467.529 3.834 50 30 JHEARO CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O ZINC000059408795 563209076 /nfs/dbraw/zinc/20/90/76/563209076.db2.gz GUUQBVHAKHDDDB-IGRDMMMCSA-N 1 0 459.627 3.569 50 30 biogenic JHEARO N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054006 569594069 /nfs/dbraw/zinc/59/40/69/569594069.db2.gz YXEDHNRSSNKIGP-DEOSSOPVSA-N 1 0 476.584 3.876 50 30 JHEARO N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054028 569594148 /nfs/dbraw/zinc/59/41/48/569594148.db2.gz CZLSEIYYWPAHHT-RUZDIDTESA-N 1 0 490.611 3.918 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000102175393 569810655 /nfs/dbraw/zinc/81/06/55/569810655.db2.gz DLZHEGKOFYIMNZ-AYWGPLOBSA-N 1 0 452.551 3.719 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102861554 569824938 /nfs/dbraw/zinc/82/49/38/569824938.db2.gz CDTJGZKNILRFNZ-SBXHHDGASA-N 1 0 474.561 3.563 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102870684 569825719 /nfs/dbraw/zinc/82/57/19/569825719.db2.gz XDNOKJRZZBCVLD-GOBYDPEUSA-N 1 0 473.529 3.727 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000102929142 569827577 /nfs/dbraw/zinc/82/75/77/569827577.db2.gz KJQVKIWGLARBLW-PGVNHDJNSA-N 1 0 487.984 3.835 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102932536 569828792 /nfs/dbraw/zinc/82/87/92/569828792.db2.gz CBSTZQBNJTVPMB-SBXHHDGASA-N 1 0 482.577 3.871 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000102933003 569829082 /nfs/dbraw/zinc/82/90/82/569829082.db2.gz IPRYJXSATHOHEF-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000104212385 569843290 /nfs/dbraw/zinc/84/32/90/569843290.db2.gz NXOASURWJKJXFQ-NHFXJNLRSA-N 1 0 473.367 3.831 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]32)C1=O ZINC000217596822 569880455 /nfs/dbraw/zinc/88/04/55/569880455.db2.gz WGJAWYUVNXYFHY-YAWXVXOFSA-N 1 0 451.526 3.755 50 30 JHEARO COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2Cl)OCO3)C1 ZINC000252441145 570080506 /nfs/dbraw/zinc/08/05/06/570080506.db2.gz IEBZRJKCARFFRJ-ZPLOFBHDSA-N 1 0 458.918 3.649 50 30 biogenic JHEARO O[C@@H](CON=C(c1ccncc1)c1ccc(Br)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000252616341 570086541 /nfs/dbraw/zinc/08/65/41/570086541.db2.gz JZSZHNXJTLRVBK-XMMPIXPASA-N 1 0 495.421 3.796 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309203 128386940 /nfs/dbraw/zinc/38/69/40/128386940.db2.gz XQMDNYSRLQQTRP-OFNKIYASSA-N 1 0 488.625 3.668 50 30 JHEARO N#Cc1ccc(C[N@H+]2CCCN(CC(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1 ZINC000021406879 195300935 /nfs/dbraw/zinc/30/09/35/195300935.db2.gz RDQRIPBAIFNAHU-UHFFFAOYSA-N 1 0 462.985 3.603 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC ZINC000102491790 130146180 /nfs/dbraw/zinc/14/61/80/130146180.db2.gz QVCWPSMZDDYTMV-ZHHPLPSFSA-N 1 0 482.577 3.784 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102521170 130173675 /nfs/dbraw/zinc/17/36/75/130173675.db2.gz MWIBQBUMCRTGCC-OBVHCKHUSA-N 1 0 497.393 3.779 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000102551655 130203565 /nfs/dbraw/zinc/20/35/65/130203565.db2.gz ZNTDAWHEGHLXJZ-NXLSWJSLSA-N 1 0 482.577 3.864 50 30 JHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102640271 130228613 /nfs/dbraw/zinc/22/86/13/130228613.db2.gz PYBVDEXVMMROFT-FIMCBBJJSA-N 1 0 461.493 3.858 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102733054 130276701 /nfs/dbraw/zinc/27/67/01/130276701.db2.gz GGHVTWZZNWVFOM-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102862072 130333232 /nfs/dbraw/zinc/33/32/32/130333232.db2.gz OLLLUULVJYYPKA-ZHHPLPSFSA-N 1 0 470.541 3.997 50 30 JHEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000102926954 130398773 /nfs/dbraw/zinc/39/87/73/130398773.db2.gz JKYAGFDLVZZXOV-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000036310052 518982699 /nfs/dbraw/zinc/98/26/99/518982699.db2.gz NFGNGQIVZGRVBL-RDPSFJRHSA-N 1 0 488.650 3.537 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009177564 520326184 /nfs/dbraw/zinc/32/61/84/520326184.db2.gz ULYMCHQKMZPKAO-QFIPXVFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009339546 520598341 /nfs/dbraw/zinc/59/83/41/520598341.db2.gz VBNLGORJSANCMY-HOGKFDNTSA-N 1 0 456.539 3.759 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1 ZINC000016265228 520656033 /nfs/dbraw/zinc/65/60/33/520656033.db2.gz UQFWBIDBVBTBFJ-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000019925832 520873092 /nfs/dbraw/zinc/87/30/92/520873092.db2.gz NSHDMWVHTGQUIY-HSZRJFAPSA-N 1 0 498.576 3.641 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009008438 521264799 /nfs/dbraw/zinc/26/47/99/521264799.db2.gz ZUQKQYUGGOHIBH-NHFXJNLRSA-N 1 0 457.596 3.922 50 30 JHEARO COc1ccc(-c2csc(C3=C(N)N(C4CC[NH+](Cc5ccccc5)CC4)CC3=O)n2)cc1 ZINC000009530646 523161419 /nfs/dbraw/zinc/16/14/19/523161419.db2.gz MQZIEMZMETYSGG-UHFFFAOYSA-N 1 0 460.603 3.995 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009123743 523374071 /nfs/dbraw/zinc/37/40/71/523374071.db2.gz IFOVQXUHKRUSEQ-AYWGPLOBSA-N 1 0 452.551 3.811 50 30 JHEARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910159 524419008 /nfs/dbraw/zinc/41/90/08/524419008.db2.gz ZLBLFIDKOGKGFI-VWLOTQADSA-N 1 0 460.618 3.779 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009403375 525222790 /nfs/dbraw/zinc/22/27/90/525222790.db2.gz WTRVPERZVWNLNV-WAIKUNEKSA-N 1 0 450.535 3.549 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009403374 525388717 /nfs/dbraw/zinc/38/87/17/525388717.db2.gz WTRVPERZVWNLNV-HJPURHCSSA-N 1 0 450.535 3.549 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000102550196 535509335 /nfs/dbraw/zinc/50/93/35/535509335.db2.gz NITWEDCRJWEREE-AYWGPLOBSA-N 1 0 468.525 3.751 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102693209 536884637 /nfs/dbraw/zinc/88/46/37/536884637.db2.gz MXSNMHDAWWJRFZ-NXLSWJSLSA-N 1 0 482.577 3.870 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 ZINC000008817271 554700103 /nfs/dbraw/zinc/70/01/03/554700103.db2.gz VSUXKMSDQIKUOQ-JOCHJYFZSA-N 1 0 464.953 3.974 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000008836930 554737387 /nfs/dbraw/zinc/73/73/87/554737387.db2.gz FFWZGPKYPLDWJU-FQEVSTJZSA-N 1 0 473.367 3.906 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008837714 554738869 /nfs/dbraw/zinc/73/88/69/554738869.db2.gz VGYFGAUMFMQNPJ-MOBKVPTQSA-N 1 0 464.518 3.823 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)c(C)c1 ZINC000008905408 554799886 /nfs/dbraw/zinc/79/98/86/554799886.db2.gz JJKYVQPXSBGUBO-JOCHJYFZSA-N 1 0 468.550 3.551 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008988093 554850434 /nfs/dbraw/zinc/85/04/34/554850434.db2.gz GZHOHFHHWVGNDA-ZHHPLPSFSA-N 1 0 450.535 3.633 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009007613 554860980 /nfs/dbraw/zinc/86/09/80/554860980.db2.gz JQIKNIZHWYUUDS-HOGKFDNTSA-N 1 0 456.539 3.841 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009007846 554861588 /nfs/dbraw/zinc/86/15/88/554861588.db2.gz HAGVHELLGHRLTB-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019883254 555527698 /nfs/dbraw/zinc/52/76/98/555527698.db2.gz XYEFOOGIYMLYQF-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019885339 555528417 /nfs/dbraw/zinc/52/84/17/555528417.db2.gz TVSQPJLTRPBZGZ-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928638 555544406 /nfs/dbraw/zinc/54/44/06/555544406.db2.gz JZWYVNPVOGMGSV-HSZRJFAPSA-N 1 0 451.567 3.600 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019928862 555544654 /nfs/dbraw/zinc/54/46/54/555544654.db2.gz GEQZMVSUYMNAIJ-XMMPIXPASA-N 1 0 465.594 3.990 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC ZINC000019972604 555574413 /nfs/dbraw/zinc/57/44/13/555574413.db2.gz BAVNYGPDLXUPOJ-HSZRJFAPSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057847 555621110 /nfs/dbraw/zinc/62/11/10/555621110.db2.gz HCFXAUFAYFOFGO-QFIPXVFZSA-N 1 0 468.550 3.633 50 30 JHEARO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020109514 555645577 /nfs/dbraw/zinc/64/55/77/555645577.db2.gz XZBPZPVBYWQYCT-QHCPKHFHSA-N 1 0 480.561 3.790 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020171007 555680464 /nfs/dbraw/zinc/68/04/64/555680464.db2.gz XUAOJENPUMSPEQ-JOCHJYFZSA-N 1 0 456.539 3.915 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000020191128 555692336 /nfs/dbraw/zinc/69/23/36/555692336.db2.gz IHQYFJGWXZSPLD-QHCPKHFHSA-N 1 0 452.551 3.967 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219515 555714883 /nfs/dbraw/zinc/71/48/83/555714883.db2.gz GPXOZRMSBVIKEL-QHCPKHFHSA-N 1 0 476.577 3.880 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000020228834 555719331 /nfs/dbraw/zinc/71/93/31/555719331.db2.gz OAUYPBXARGHZLS-LJQANCHMSA-N 1 0 459.340 3.598 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020266636 555748364 /nfs/dbraw/zinc/74/83/64/555748364.db2.gz GGVFIGADMGFTJQ-BXKMTCNYSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cc(OC)ccc1OC ZINC000020310583 555769344 /nfs/dbraw/zinc/76/93/44/555769344.db2.gz VATRGXGUEOEEIE-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014538948 555828602 /nfs/dbraw/zinc/82/86/02/555828602.db2.gz CBNWTIOZPLQKJL-DEOSSOPVSA-N 1 0 461.654 3.807 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1 ZINC000100487724 569762011 /nfs/dbraw/zinc/76/20/11/569762011.db2.gz MJJRBTCCESGRRS-IUKMQXEJSA-N 1 0 471.557 3.952 50 30 JHEARO C#CCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340847 569763953 /nfs/dbraw/zinc/76/39/53/569763953.db2.gz YFSJOVICKKPWOK-XMMPIXPASA-N 1 0 488.607 3.569 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101864276 569806592 /nfs/dbraw/zinc/80/65/92/569806592.db2.gz UIJHORLSXPZXSR-HOGKFDNTSA-N 1 0 467.522 3.613 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101864254 569806606 /nfs/dbraw/zinc/80/66/06/569806606.db2.gz IOVHXBSZVDBQPQ-MOBKVPTQSA-N 1 0 467.522 3.613 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000102856637 569824579 /nfs/dbraw/zinc/82/45/79/569824579.db2.gz JLYXOFGJCAQXLF-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1C ZINC000102857339 569824788 /nfs/dbraw/zinc/82/47/88/569824788.db2.gz OBMZGXRCIQAZBE-ZHHPLPSFSA-N 1 0 452.551 3.863 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102870677 569825879 /nfs/dbraw/zinc/82/58/79/569825879.db2.gz XDNOKJRZZBCVLD-VAGBDARLSA-N 1 0 473.529 3.727 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928453 569827063 /nfs/dbraw/zinc/82/70/63/569827063.db2.gz SBSZDPUYYHJBEE-MOBKVPTQSA-N 1 0 467.522 3.675 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102928688 569827447 /nfs/dbraw/zinc/82/74/47/569827447.db2.gz FLEWEFSITKSAOY-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO COc1cc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000252598225 570084742 /nfs/dbraw/zinc/08/47/42/570084742.db2.gz CYLJJCQSCYPXDV-UHFFFAOYSA-N 1 0 460.490 3.983 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102529599 130183069 /nfs/dbraw/zinc/18/30/69/130183069.db2.gz WCOBDDSQLRQGED-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102640269 130228636 /nfs/dbraw/zinc/22/86/36/130228636.db2.gz PYBVDEXVMMROFT-LEQIOXTRSA-N 1 0 461.493 3.858 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102708898 130255366 /nfs/dbraw/zinc/25/53/66/130255366.db2.gz YDXZLAPXVOGQQN-SBXHHDGASA-N 1 0 482.577 3.864 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1C ZINC000102856547 130326448 /nfs/dbraw/zinc/32/64/48/130326448.db2.gz CWENZUWTBZBKGE-ZHHPLPSFSA-N 1 0 451.567 3.942 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102883387 130363722 /nfs/dbraw/zinc/36/37/22/130363722.db2.gz XDTJUVXEQJDYPK-OBVHCKHUSA-N 1 0 497.393 3.779 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102890533 130372163 /nfs/dbraw/zinc/37/21/63/130372163.db2.gz VELORSSLJINAAL-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102891557 130373292 /nfs/dbraw/zinc/37/32/92/130373292.db2.gz GYHIZZBMLGXSNU-AYWGPLOBSA-N 1 0 482.577 3.866 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)[C@@H](C)C(C)(C)O ZINC000036310337 518751158 /nfs/dbraw/zinc/75/11/58/518751158.db2.gz HAQUVZGIEZRBDY-AVRDEDQJSA-N 1 0 458.624 3.909 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@@H](C)C(C)(C)O ZINC000036310278 518752360 /nfs/dbraw/zinc/75/23/60/518752360.db2.gz QUDATANIVNZBTF-ICSRJNTNSA-N 1 0 458.624 3.909 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1ccco1 ZINC000036147811 518992085 /nfs/dbraw/zinc/99/20/85/518992085.db2.gz ZSRRFZIXEHDKTR-GOSISDBHSA-N 1 0 451.445 3.957 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020440313 519020001 /nfs/dbraw/zinc/02/00/01/519020001.db2.gz TVLLSMQZEFQZRC-DEOSSOPVSA-N 1 0 480.561 3.886 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014743262 519289310 /nfs/dbraw/zinc/28/93/10/519289310.db2.gz MEUCCSJKQXNGFS-MRXNPFEDSA-N 1 0 453.637 3.515 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)C1=O ZINC000012282802 519342645 /nfs/dbraw/zinc/34/26/45/519342645.db2.gz BYADKENOXGDHMW-GDLZYMKVSA-N 1 0 489.616 3.863 50 30 JHEARO CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)C1=O ZINC000012167087 519343181 /nfs/dbraw/zinc/34/31/81/519343181.db2.gz GAJNVCJBUDPHMZ-MUUNZHRXSA-N 1 0 493.579 3.612 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009237462 520597668 /nfs/dbraw/zinc/59/76/68/520597668.db2.gz FWESDLAGRQSNNS-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000009334303 520651184 /nfs/dbraw/zinc/65/11/84/520651184.db2.gz OWSCWWCCHXMPAK-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000009334301 520651396 /nfs/dbraw/zinc/65/13/96/520651396.db2.gz OWSCWWCCHXMPAK-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000009334506 520651801 /nfs/dbraw/zinc/65/18/01/520651801.db2.gz RQDKBZRFAFTDFJ-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000009274240 520874938 /nfs/dbraw/zinc/87/49/38/520874938.db2.gz PGUKQLCPAXLULK-NRFANRHFSA-N 1 0 486.952 3.665 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000009045860 520876253 /nfs/dbraw/zinc/87/62/53/520876253.db2.gz QBXJWCFMEWQFSE-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000009065509 520876586 /nfs/dbraw/zinc/87/65/86/520876586.db2.gz NBPOZTMHFWBSPD-HXUWFJFHSA-N 1 0 473.913 3.787 50 30 JHEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020547059 520908588 /nfs/dbraw/zinc/90/85/88/520908588.db2.gz FKTBWCIEAFILCA-XMMPIXPASA-N 1 0 480.561 3.777 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009046437 523371236 /nfs/dbraw/zinc/37/12/36/523371236.db2.gz QPIHWWPUELFFJB-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009241479 524168538 /nfs/dbraw/zinc/16/85/38/524168538.db2.gz AMDWLRGHOYJRJX-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102927385 535509147 /nfs/dbraw/zinc/50/91/47/535509147.db2.gz NDGOJODKFQKWKR-VAGBDARLSA-N 1 0 464.562 3.869 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000102881864 535509410 /nfs/dbraw/zinc/50/94/10/535509410.db2.gz YVEMTHNLQHWHRK-AYWGPLOBSA-N 1 0 480.561 3.635 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102885509 536884066 /nfs/dbraw/zinc/88/40/66/536884066.db2.gz VYLOPGBNZZVDRC-AYWGPLOBSA-N 1 0 468.550 3.561 50 30 JHEARO COc1cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000725079 553773697 /nfs/dbraw/zinc/77/36/97/553773697.db2.gz CYLJJCQSCYPXDV-WPWMEQJKSA-N 1 0 460.490 3.983 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008740944 554643239 /nfs/dbraw/zinc/64/32/39/554643239.db2.gz IUGFFMBDQJVEDG-AYWGPLOBSA-N 1 0 482.577 3.784 50 30 JHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008856348 554752515 /nfs/dbraw/zinc/75/25/15/554752515.db2.gz QXOUEHXZQRHXFZ-SBXHHDGASA-N 1 0 464.562 3.955 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008921856 554818845 /nfs/dbraw/zinc/81/88/45/554818845.db2.gz SHEBSVVXSPDXPO-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000008922848 554819771 /nfs/dbraw/zinc/81/97/71/554819771.db2.gz ZMYSKYRBQJGODW-OAQYLSRUSA-N 1 0 497.393 3.935 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000009007747 554861113 /nfs/dbraw/zinc/86/11/13/554861113.db2.gz GVEAYWLFVUZOJQ-INIZCTEOSA-N 1 0 464.385 3.662 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009007957 554861905 /nfs/dbraw/zinc/86/19/05/554861905.db2.gz WJTFCYVUWBBCCP-HOGKFDNTSA-N 1 0 467.522 3.675 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013598288 555529768 /nfs/dbraw/zinc/52/97/68/555529768.db2.gz PYXYFWJNTYIRSZ-QFIPXVFZSA-N 1 0 467.522 3.832 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000019956590 555571421 /nfs/dbraw/zinc/57/14/21/555571421.db2.gz ZGMVUBAHSOWVEP-HXUWFJFHSA-N 1 0 474.941 3.506 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC ZINC000020119926 555655249 /nfs/dbraw/zinc/65/52/49/555655249.db2.gz HEFRRWPKMUAFOU-JOCHJYFZSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1OC ZINC000020134891 555659352 /nfs/dbraw/zinc/65/93/52/555659352.db2.gz DRBYVKCNFDYNFC-NRFANRHFSA-N 1 0 456.539 3.915 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020193143 555694361 /nfs/dbraw/zinc/69/43/61/555694361.db2.gz ZAVFFOXXJGFHFD-HSZRJFAPSA-N 1 0 464.518 3.510 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020228043 555718583 /nfs/dbraw/zinc/71/85/83/555718583.db2.gz IOIZOZLKSHYPOQ-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020264805 555746831 /nfs/dbraw/zinc/74/68/31/555746831.db2.gz ZOYQGFGGSKCDGS-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020266639 555748367 /nfs/dbraw/zinc/74/83/67/555748367.db2.gz GGVFIGADMGFTJQ-OSPHWJPCSA-N 1 0 464.562 3.939 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280708 555751883 /nfs/dbraw/zinc/75/18/83/555751883.db2.gz GNNVUUZHUQVMCX-JOCHJYFZSA-N 1 0 456.539 3.997 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000020289580 555760957 /nfs/dbraw/zinc/76/09/57/555760957.db2.gz OWIUBTFKRSXLCD-QHCPKHFHSA-N 1 0 468.525 3.907 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024080664 556119007 /nfs/dbraw/zinc/11/90/07/556119007.db2.gz VWNYYAVDLGJXJQ-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000027663839 556303019 /nfs/dbraw/zinc/30/30/19/556303019.db2.gz BMHURLSROJYEGV-OAQYLSRUSA-N 1 0 450.491 3.590 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1OC ZINC000013127752 556344424 /nfs/dbraw/zinc/34/44/24/556344424.db2.gz YIHLXYFMSNBTJE-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@H]1c1ccc(OC)c(OC)c1 ZINC000032609553 556450645 /nfs/dbraw/zinc/45/06/45/556450645.db2.gz IUFYNFDEDHCYHU-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008737887 569602204 /nfs/dbraw/zinc/60/22/04/569602204.db2.gz ALCPPSCVJHFEIQ-QFIPXVFZSA-N 1 0 467.522 3.912 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036301533 569759039 /nfs/dbraw/zinc/75/90/39/569759039.db2.gz MINOOZAPZKLUEI-JOCHJYFZSA-N 1 0 451.567 3.891 50 30 JHEARO CC1=CC[C@@H]2C(=O)N(CC#CCN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]2C1 ZINC000101303785 569790857 /nfs/dbraw/zinc/79/08/57/569790857.db2.gz JFGMEMHIXSNQNC-RRPNLBNLSA-N 1 0 467.613 3.738 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000102175399 569810693 /nfs/dbraw/zinc/81/06/93/569810693.db2.gz DLZHEGKOFYIMNZ-ZHHPLPSFSA-N 1 0 452.551 3.719 50 30 JHEARO CCc1cc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104263938 569844388 /nfs/dbraw/zinc/84/43/88/569844388.db2.gz LZNAHWDDEAVPLV-BSYVCWPDSA-N 1 0 451.419 3.778 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@@H]2C)c1 ZINC000252695181 570095031 /nfs/dbraw/zinc/09/50/31/570095031.db2.gz WANPKANMTAFMSM-PDOMTONPSA-N 1 0 454.611 3.731 50 30 biogenic JHEARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46 ZINC000253487537 570099854 /nfs/dbraw/zinc/09/98/54/570099854.db2.gz LNZBLWBXBJLXEL-VJINZUFZSA-N 1 0 482.540 3.751 50 30 biogenic JHEARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46 ZINC000253487538 570099895 /nfs/dbraw/zinc/09/98/95/570099895.db2.gz LNZBLWBXBJLXEL-WZXNXBSASA-N 1 0 482.540 3.751 50 30 biogenic JHEARO CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 ZINC000003188424 194236514 /nfs/dbraw/zinc/23/65/14/194236514.db2.gz NQXTYGBDUSDXGY-JLPGSUDCSA-N 1 0 479.516 3.734 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000102538432 130193171 /nfs/dbraw/zinc/19/31/71/130193171.db2.gz LQVPYEZHIAGHHW-ASBZNUFUSA-N 1 0 497.393 3.697 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000102864509 130336393 /nfs/dbraw/zinc/33/63/93/130336393.db2.gz LHZKHJVORKZAIN-IYGWJSLMSA-N 1 0 492.572 3.560 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102891562 130373529 /nfs/dbraw/zinc/37/35/29/130373529.db2.gz GYHIZZBMLGXSNU-ZHHPLPSFSA-N 1 0 482.577 3.866 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102925393 130395470 /nfs/dbraw/zinc/39/54/70/130395470.db2.gz YUQWSSNVUYHDAN-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306222 518310509 /nfs/dbraw/zinc/31/05/09/518310509.db2.gz MDDKGXQVCLYIQS-JOCHJYFZSA-N 1 0 461.562 3.863 50 30 JHEARO C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000035991790 518840274 /nfs/dbraw/zinc/84/02/74/518840274.db2.gz BHVLBDMHJWXAMO-HHHXNRCGSA-N 1 0 488.632 3.882 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305336 518983000 /nfs/dbraw/zinc/98/30/00/518983000.db2.gz KCEUONGLAIPSIT-QFIPXVFZSA-N 1 0 481.593 3.900 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000020393258 519020462 /nfs/dbraw/zinc/02/04/62/519020462.db2.gz LXLBQBLIAGATLY-HSZRJFAPSA-N 1 0 450.535 3.877 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O ZINC000012190100 519339220 /nfs/dbraw/zinc/33/92/20/519339220.db2.gz LHBVTUVNDIVOMF-NDEPHWFRSA-N 1 0 459.590 3.854 50 30 JHEARO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000006238923 519838143 /nfs/dbraw/zinc/83/81/43/519838143.db2.gz GBTYADTUZLSWIB-UHFFFAOYSA-N 1 0 450.289 3.918 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244175 520325843 /nfs/dbraw/zinc/32/58/43/520325843.db2.gz YGKMJSFQFIYMSF-QHCPKHFHSA-N 1 0 468.550 3.720 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(OC)cc1 ZINC000009186593 520597302 /nfs/dbraw/zinc/59/73/02/520597302.db2.gz HTWDWAWGNOAQCO-UVDRRRQGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009274429 520598099 /nfs/dbraw/zinc/59/80/99/520598099.db2.gz UKXGGKXRSRDCQW-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)cc1 ZINC000009359999 520598132 /nfs/dbraw/zinc/59/81/32/520598132.db2.gz VLBFVLKUMRIRLI-SBXHHDGASA-N 1 0 464.562 3.920 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC ZINC000009339562 520600600 /nfs/dbraw/zinc/60/06/00/520600600.db2.gz HWJPPBIYBOJKGJ-YDJIHCHBSA-N 1 0 487.622 3.931 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009184928 520651247 /nfs/dbraw/zinc/65/12/47/520651247.db2.gz SMWHYNUHXVFPIR-MOBKVPTQSA-N 1 0 456.514 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC ZINC000009339598 520653113 /nfs/dbraw/zinc/65/31/13/520653113.db2.gz SKLBIMONRTVIQY-WOOAAIBNSA-N 1 0 473.595 3.541 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312181 520654934 /nfs/dbraw/zinc/65/49/34/520654934.db2.gz GSUZVZBVUZUVNY-GOBYDPEUSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057754 520657458 /nfs/dbraw/zinc/65/74/58/520657458.db2.gz XXLNKJDUWINSKR-HSZRJFAPSA-N 1 0 498.576 3.641 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019794514 520659975 /nfs/dbraw/zinc/65/99/75/520659975.db2.gz IFVSDOVPNVXYSN-QFIPXVFZSA-N 1 0 466.538 3.581 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009046306 520873306 /nfs/dbraw/zinc/87/33/06/520873306.db2.gz RGVCIBUYSKYHNT-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1Cl ZINC000016733703 520875994 /nfs/dbraw/zinc/87/59/94/520875994.db2.gz ULJYHIXOXADDMC-NRFANRHFSA-N 1 0 474.941 3.593 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000004014513 520876933 /nfs/dbraw/zinc/87/69/33/520876933.db2.gz CAGZVCPCHRRIAG-OAQYLSRUSA-N 1 0 488.968 3.896 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c1C ZINC000009045851 521360486 /nfs/dbraw/zinc/36/04/86/521360486.db2.gz OFWKZOJUCIILTN-JOCHJYFZSA-N 1 0 467.566 3.647 50 30 JHEARO COc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(OC)c1 ZINC000009850623 523464068 /nfs/dbraw/zinc/46/40/68/523464068.db2.gz LGSBNUAPTXDKKA-UHFFFAOYSA-N 1 0 468.564 3.747 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009241581 524910768 /nfs/dbraw/zinc/91/07/68/524910768.db2.gz NZRIRSVENSEXIA-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000009350798 525221182 /nfs/dbraw/zinc/22/11/82/525221182.db2.gz HKNQEVUUDSIVDQ-HSZRJFAPSA-N 1 0 468.550 3.631 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009046874 525382751 /nfs/dbraw/zinc/38/27/51/525382751.db2.gz SXJDMPOIZWQHTJ-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO Cn1c(CCNC(=O)[C@@H]2CC23CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21 ZINC000015006727 527048881 /nfs/dbraw/zinc/04/88/81/527048881.db2.gz VMNQWVSFELSUDB-DEOSSOPVSA-N 1 0 484.644 3.657 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102534804 535509222 /nfs/dbraw/zinc/50/92/22/535509222.db2.gz BRDVLBKACQVDDG-MRJHHRETSA-N 1 0 487.622 3.931 50 30 JHEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102866024 535688431 /nfs/dbraw/zinc/68/84/31/535688431.db2.gz HOVWHWDAROQYEB-SBXHHDGASA-N 1 0 482.577 3.871 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000006193498 554517602 /nfs/dbraw/zinc/51/76/02/554517602.db2.gz OAKVWEHMUXSGCJ-SBXHHDGASA-N 1 0 482.577 3.784 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000008817795 554700908 /nfs/dbraw/zinc/70/09/08/554700908.db2.gz QKECGTPUPPYZQE-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000008836058 554735563 /nfs/dbraw/zinc/73/55/63/554735563.db2.gz NJESKSAUCBMFHW-HXUWFJFHSA-N 1 0 473.957 3.602 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008837724 554738793 /nfs/dbraw/zinc/73/87/93/554738793.db2.gz PXTZNVKSDOORHK-YDJIHCHBSA-N 1 0 473.913 3.630 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000008914996 554808033 /nfs/dbraw/zinc/80/80/33/554808033.db2.gz UMWNYFDMVJRBDD-QHCPKHFHSA-N 1 0 498.576 3.640 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008988101 554850408 /nfs/dbraw/zinc/85/04/08/554850408.db2.gz GZHOHFHHWVGNDA-AYWGPLOBSA-N 1 0 450.535 3.633 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008996762 554857970 /nfs/dbraw/zinc/85/79/70/554857970.db2.gz LRYQKMJQODMLLE-HSZRJFAPSA-N 1 0 466.534 3.733 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccnc1 ZINC000009008036 554862256 /nfs/dbraw/zinc/86/22/56/554862256.db2.gz VEJKVGPYEHKAID-QHCPKHFHSA-N 1 0 451.567 3.955 50 30 biogenic JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000013427165 555400194 /nfs/dbraw/zinc/40/01/94/555400194.db2.gz QJTIWBWUEKIEPC-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 ZINC000019882174 555527383 /nfs/dbraw/zinc/52/73/83/555527383.db2.gz LMFKCDPXZLBKLF-IBGZPJMESA-N 1 0 458.356 3.764 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928641 555544340 /nfs/dbraw/zinc/54/43/40/555544340.db2.gz JZWYVNPVOGMGSV-QHCPKHFHSA-N 1 0 451.567 3.600 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928895 555545116 /nfs/dbraw/zinc/54/51/16/555545116.db2.gz AJVYXXQUNINZRQ-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013647436 555551675 /nfs/dbraw/zinc/55/16/75/555551675.db2.gz JIVDJJULCSZCDG-QHCPKHFHSA-N 1 0 464.518 3.980 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1OC ZINC000019938480 555556494 /nfs/dbraw/zinc/55/64/94/555556494.db2.gz RRRWFJPPLSMIKH-GKVSMKOHSA-N 1 0 494.588 3.947 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019972611 555574379 /nfs/dbraw/zinc/57/43/79/555574379.db2.gz FNSRVGGNZDXRFK-HSZRJFAPSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC ZINC000020188855 555690545 /nfs/dbraw/zinc/69/05/45/555690545.db2.gz JHVFCDZDXZJPOX-OAQYLSRUSA-N 1 0 456.514 3.763 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000020193155 555694289 /nfs/dbraw/zinc/69/42/89/555694289.db2.gz ZLDKCANNBGEQNJ-NRFANRHFSA-N 1 0 456.926 3.641 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219339 555713680 /nfs/dbraw/zinc/71/36/80/555713680.db2.gz QFNZIFDRSZCTJW-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)o1 ZINC000020219362 555714038 /nfs/dbraw/zinc/71/40/38/555714038.db2.gz WANXIDXACKSPPL-OAQYLSRUSA-N 1 0 471.554 3.630 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cccc(OC)c1OC ZINC000020310563 555769306 /nfs/dbraw/zinc/76/93/06/555769306.db2.gz BOMBWJAMOZBYPQ-QFIPXVFZSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020327623 555773829 /nfs/dbraw/zinc/77/38/29/555773829.db2.gz CXIVISNNYVERED-HSZRJFAPSA-N 1 0 495.532 3.676 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334082 556129585 /nfs/dbraw/zinc/12/95/85/556129585.db2.gz QCWXUIKJQWMKFZ-DEOSSOPVSA-N 1 0 463.578 3.766 50 30 JHEARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000016400410 556137822 /nfs/dbraw/zinc/13/78/22/556137822.db2.gz CXHIOPALQZANEL-YIVIQDEBSA-N 1 0 482.540 3.751 50 30 biogenic JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000016945949 556183229 /nfs/dbraw/zinc/18/32/29/556183229.db2.gz XHVIUEQYCYHKPN-QHCPKHFHSA-N 1 0 498.576 3.559 50 30 JHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000032777034 556492403 /nfs/dbraw/zinc/49/24/03/556492403.db2.gz IERYTRWWUOPNEC-UHFFFAOYSA-N 1 0 450.008 3.885 50 30 JHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101294108 569789899 /nfs/dbraw/zinc/78/98/99/569789899.db2.gz RIRQPSWLDGDDQZ-ZHHPLPSFSA-N 1 0 450.535 3.633 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102927946 569827022 /nfs/dbraw/zinc/82/70/22/569827022.db2.gz UNRHTXWLLVNGBG-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102929924 569827923 /nfs/dbraw/zinc/82/79/23/569827923.db2.gz GWLKDHQUYRNIFK-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000169677961 569869074 /nfs/dbraw/zinc/86/90/74/569869074.db2.gz LSRPKSAYXIMZIB-PGRDOPGGSA-N 1 0 458.624 3.909 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)[C@H](C)C(C)(C)O ZINC000245326674 570064958 /nfs/dbraw/zinc/06/49/58/570064958.db2.gz HAQUVZGIEZRBDY-XMSQKQJNSA-N 1 0 458.624 3.909 50 30 JHEARO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257361243 570153838 /nfs/dbraw/zinc/15/38/38/570153838.db2.gz OTISSVUPJCZLPE-GMGMNIKZSA-N 1 0 496.652 3.724 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000102717308 130263705 /nfs/dbraw/zinc/26/37/05/130263705.db2.gz MSRJQCHRKMHWMB-SBXHHDGASA-N 1 0 482.577 3.727 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102890275 130371579 /nfs/dbraw/zinc/37/15/79/130371579.db2.gz QECQTVFRNNNNIS-AYWGPLOBSA-N 1 0 482.577 3.722 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102925396 130395510 /nfs/dbraw/zinc/39/55/10/130395510.db2.gz YUQWSSNVUYHDAN-ZHHPLPSFSA-N 1 0 452.551 3.856 50 30 JHEARO C=CCC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036310011 518722955 /nfs/dbraw/zinc/72/29/55/518722955.db2.gz DCHMODPNDPJTFO-FPOVZHCZSA-N 1 0 458.624 3.911 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309558 518981033 /nfs/dbraw/zinc/98/10/33/518981033.db2.gz BKGAFTQCMHUECS-DHLKQENFSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C1CC1 ZINC000036309122 518981086 /nfs/dbraw/zinc/98/10/86/518981086.db2.gz NLBHGUKYXDEQNJ-URXFXBBRSA-N 1 0 470.635 3.589 50 30 JHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014743261 519290151 /nfs/dbraw/zinc/29/01/51/519290151.db2.gz MEUCCSJKQXNGFS-INIZCTEOSA-N 1 0 453.637 3.515 50 30 JHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000012159080 519329328 /nfs/dbraw/zinc/32/93/28/519329328.db2.gz MLHZSWPXPMVUJK-RUZDIDTESA-N 1 0 464.581 3.892 50 30 JHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000012158197 519340819 /nfs/dbraw/zinc/34/08/19/519340819.db2.gz YZRCGWMVYIGPSS-LJAQVGFWSA-N 1 0 472.633 3.911 50 30 JHEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000022575097 519865304 /nfs/dbraw/zinc/86/53/04/519865304.db2.gz VUVUGNDHVZCSHV-SANMLTNESA-N 1 0 481.980 3.781 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008905344 520420475 /nfs/dbraw/zinc/42/04/75/520420475.db2.gz QWXMFEFJTOLRRF-HOGKFDNTSA-N 1 0 456.539 3.759 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009328776 520469715 /nfs/dbraw/zinc/46/97/15/520469715.db2.gz OHANEKXOSBAUPZ-WZLGSTDNSA-N 1 0 464.562 3.782 50 30 JHEARO CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@H]2CCCC[C@H]12 ZINC000016971655 520531953 /nfs/dbraw/zinc/53/19/53/520531953.db2.gz WPVIHYLKEVGHBB-ICSRJNTNSA-O 1 0 452.600 3.585 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(F)cc1 ZINC000009065100 520596136 /nfs/dbraw/zinc/59/61/36/520596136.db2.gz BECBUWLZFBYIDH-COUQNMRISA-N 1 0 464.541 3.935 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)cc1 ZINC000009271217 520598203 /nfs/dbraw/zinc/59/82/03/520598203.db2.gz GILMGEFDOJJZIT-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000009270666 520598331 /nfs/dbraw/zinc/59/83/31/520598331.db2.gz UCISMZWCDDXAHU-ZHHPLPSFSA-N 1 0 470.541 3.997 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009177586 520598675 /nfs/dbraw/zinc/59/86/75/520598675.db2.gz PNBFFWTXXAXDPS-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009046717 520598703 /nfs/dbraw/zinc/59/87/03/520598703.db2.gz SCJTYLRPJSQBPK-AYWGPLOBSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC ZINC000009270246 520600751 /nfs/dbraw/zinc/60/07/51/520600751.db2.gz IUNQMEJYLWPEHU-JBCNATCCSA-N 1 0 458.580 3.919 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009135544 520873837 /nfs/dbraw/zinc/87/38/37/520873837.db2.gz RGVCIBUYSKYHNT-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CC1=CC[C@H]2C(=O)N(CC#CCN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@H]2C1 ZINC000020533363 520876597 /nfs/dbraw/zinc/87/65/97/520876597.db2.gz JFGMEMHIXSNQNC-SXOMAYOGSA-N 1 0 467.613 3.738 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000009271617 520876906 /nfs/dbraw/zinc/87/69/06/520876906.db2.gz NTBIJYQJFUZJGN-JOCHJYFZSA-N 1 0 488.968 3.896 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000009237393 521232622 /nfs/dbraw/zinc/23/26/22/521232622.db2.gz SIHGWMJGFICPGZ-HOGKFDNTSA-N 1 0 456.539 3.841 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009071136 521232744 /nfs/dbraw/zinc/23/27/44/521232744.db2.gz AADXJUVTEQXXLD-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009270629 523555278 /nfs/dbraw/zinc/55/52/78/523555278.db2.gz JDOQRWBMGZMBHX-FQEVSTJZSA-N 1 0 473.367 3.906 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3OC)oc21 ZINC000009339618 524258206 /nfs/dbraw/zinc/25/82/06/524258206.db2.gz JEZCRCQOWURWQV-HOGKFDNTSA-N 1 0 464.518 3.823 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009185632 524891477 /nfs/dbraw/zinc/89/14/77/524891477.db2.gz BQYGYCXSHCYHJW-HSZRJFAPSA-N 1 0 468.550 3.631 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000009334492 525553177 /nfs/dbraw/zinc/55/31/77/525553177.db2.gz KXELPOBLXFGBQU-QHCPKHFHSA-N 1 0 462.525 3.850 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368644 534967940 /nfs/dbraw/zinc/96/79/40/534967940.db2.gz WMKDJZSQJZQRCZ-CZNAVJSXSA-N 1 0 491.632 3.924 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 ZINC000102891962 535508777 /nfs/dbraw/zinc/50/87/77/535508777.db2.gz JAYUAHFTKONRGQ-MOBKVPTQSA-N 1 0 454.523 3.513 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000102598600 535509543 /nfs/dbraw/zinc/50/95/43/535509543.db2.gz MLVRAYZIOMQYEN-AYWGPLOBSA-N 1 0 468.525 3.751 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000008742423 554645130 /nfs/dbraw/zinc/64/51/30/554645130.db2.gz XBFGVKSLARFIQL-YDJIHCHBSA-N 1 0 458.942 3.731 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008817642 554700728 /nfs/dbraw/zinc/70/07/28/554700728.db2.gz KZSGPXCXSJBQEN-MOBKVPTQSA-N 1 0 456.539 3.759 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000008836218 554736199 /nfs/dbraw/zinc/73/61/99/554736199.db2.gz NOQPVKPDXAOAQA-MRJHHRETSA-N 1 0 479.489 3.723 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000009007883 554861615 /nfs/dbraw/zinc/86/16/15/554861615.db2.gz BODWQRKPAJOJKE-MRJHHRETSA-N 1 0 458.942 3.731 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009008019 554861874 /nfs/dbraw/zinc/86/18/74/554861874.db2.gz MILAUIAZPCBJKC-MRJHHRETSA-N 1 0 458.580 3.919 50 30 JHEARO Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCC(Cc4ccccc4)CC3)c2c1C#N ZINC000009215984 554984004 /nfs/dbraw/zinc/98/40/04/554984004.db2.gz PIFXENWUIHUEBZ-QHCPKHFHSA-N 1 0 454.574 3.750 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019882674 555527710 /nfs/dbraw/zinc/52/77/10/555527710.db2.gz ROOSFYCFJCRKCK-LJQANCHMSA-N 1 0 488.338 3.887 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019885130 555528518 /nfs/dbraw/zinc/52/85/18/555528518.db2.gz TZABHUNMQLKPES-QHCPKHFHSA-N 1 0 451.567 3.600 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019925826 555541246 /nfs/dbraw/zinc/54/12/46/555541246.db2.gz DSZAZYPGHBAHGF-FQEVSTJZSA-N 1 0 474.579 3.694 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019928152 555543376 /nfs/dbraw/zinc/54/33/76/555543376.db2.gz IHZREKFGBFUSLZ-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019938497 555556520 /nfs/dbraw/zinc/55/65/20/555556520.db2.gz NNHVTZQDNHLSSE-UPCLLVRISA-N 1 0 480.561 3.557 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000019958023 555572131 /nfs/dbraw/zinc/57/21/31/555572131.db2.gz NJVFCBLBBNLXES-QFIPXVFZSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000020029387 555604919 /nfs/dbraw/zinc/60/49/19/555604919.db2.gz LAKIVXFUEBZWOA-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020029653 555605245 /nfs/dbraw/zinc/60/52/45/555605245.db2.gz KPBZUWVVGGWHJQ-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020109530 555645561 /nfs/dbraw/zinc/64/55/61/555645561.db2.gz UKFRWZLTUHDEAN-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020149819 555665738 /nfs/dbraw/zinc/66/57/38/555665738.db2.gz KSVHENXTVFOWGF-JOCHJYFZSA-N 1 0 450.491 3.590 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000020150081 555666071 /nfs/dbraw/zinc/66/60/71/555666071.db2.gz HNRVXCANFCJWQR-FQEVSTJZSA-N 1 0 473.367 3.988 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219769 555715788 /nfs/dbraw/zinc/71/57/88/555715788.db2.gz UJCRTUSHGVQQDG-DEOSSOPVSA-N 1 0 476.577 3.962 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000020219816 555716150 /nfs/dbraw/zinc/71/61/50/555716150.db2.gz AOWLDCPEDDPZJN-NRFANRHFSA-N 1 0 479.489 3.880 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228676 555718989 /nfs/dbraw/zinc/71/89/89/555718989.db2.gz VZYCTDQVYJJNFV-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020229770 555720183 /nfs/dbraw/zinc/72/01/83/555720183.db2.gz ASWIXQKPQNCJCD-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000020233396 555724297 /nfs/dbraw/zinc/72/42/97/555724297.db2.gz RZHYYNSZRUIPNZ-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000020267125 555748625 /nfs/dbraw/zinc/74/86/25/555748625.db2.gz YBDPAKZWCPSYPP-MWTRTKDXSA-N 1 0 450.535 3.636 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CC[NH+](C)C ZINC000024147753 556124115 /nfs/dbraw/zinc/12/41/15/556124115.db2.gz SJCFNIZPRQLVNB-NDEPHWFRSA-N 1 0 491.588 3.526 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024193092 556126245 /nfs/dbraw/zinc/12/62/45/556126245.db2.gz BUFWZCZUMGYLEN-MUUNZHRXSA-N 1 0 493.579 3.965 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000032609552 556450859 /nfs/dbraw/zinc/45/08/59/556450859.db2.gz IUFYNFDEDHCYHU-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3NC[C@@H]2C)c1 ZINC000008685736 562952576 /nfs/dbraw/zinc/95/25/76/562952576.db2.gz XDCGXAVOQJDMLI-SFHVURJKSA-O 1 0 469.610 3.886 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@H]1CCCO1 ZINC000036314012 569761787 /nfs/dbraw/zinc/76/17/87/569761787.db2.gz RXWZAUHHMKIVHV-BJKOFHAPSA-N 1 0 467.610 3.570 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313820 569792308 /nfs/dbraw/zinc/79/23/08/569792308.db2.gz CEFFUTUUEMQSJX-IYGWJSLMSA-N 1 0 462.546 3.558 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000102175541 569810697 /nfs/dbraw/zinc/81/06/97/569810697.db2.gz HBFCXNUOSIWKAC-AYWGPLOBSA-N 1 0 451.567 3.798 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102861227 569824992 /nfs/dbraw/zinc/82/49/92/569824992.db2.gz SXJZIKMNTAFANQ-COUQNMRISA-N 1 0 481.593 3.915 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)c(OC)c1 ZINC000102928535 569827194 /nfs/dbraw/zinc/82/71/94/569827194.db2.gz AZRGBBORNQMMHE-OTQMSCLFSA-N 1 0 494.588 3.878 50 30 JHEARO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1ccccc1Cl ZINC000103232315 569834012 /nfs/dbraw/zinc/83/40/12/569834012.db2.gz VURBFLHRSBMGHQ-JOCHJYFZSA-N 1 0 487.025 3.808 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000105003408 569849350 /nfs/dbraw/zinc/84/93/50/569849350.db2.gz XCJRZIFLXQZBIS-LADGPHEKSA-N 1 0 484.662 3.592 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@@H]1CCCO1 ZINC000105005745 569850025 /nfs/dbraw/zinc/85/00/25/569850025.db2.gz RXWZAUHHMKIVHV-RPWUZVMVSA-N 1 0 467.610 3.570 50 30 JHEARO C=C[C@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000230112172 570045065 /nfs/dbraw/zinc/04/50/65/570045065.db2.gz IFIKAYDWOQVHMC-NLFFAJNJSA-N 1 0 458.624 3.911 50 30 JHEARO C=CCC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245279114 570061346 /nfs/dbraw/zinc/06/13/46/570061346.db2.gz DCHMODPNDPJTFO-PZJWPPBQSA-N 1 0 458.624 3.911 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009359594 124117983 /nfs/dbraw/zinc/11/79/83/124117983.db2.gz HORCLTGDLQTLCR-AYWGPLOBSA-N 1 0 452.551 3.856 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309775 128393338 /nfs/dbraw/zinc/39/33/38/128393338.db2.gz ZYAQFKLLJPJQTR-OFNKIYASSA-N 1 0 476.614 3.666 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000102510010 130164602 /nfs/dbraw/zinc/16/46/02/130164602.db2.gz KTQSXLOTQULFHQ-IAMBOQNYSA-N 1 0 481.593 3.699 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C ZINC000102533984 130187849 /nfs/dbraw/zinc/18/78/49/130187849.db2.gz MMPIHNKHTXEPSS-HOGKFDNTSA-N 1 0 467.522 3.674 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102538442 130193122 /nfs/dbraw/zinc/19/31/22/130193122.db2.gz LQVPYEZHIAGHHW-QOJBNDRUSA-N 1 0 497.393 3.697 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102876657 130349398 /nfs/dbraw/zinc/34/93/98/130349398.db2.gz AILSBEAJDSDZAU-ZHHPLPSFSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102879543 130354724 /nfs/dbraw/zinc/35/47/24/130354724.db2.gz VJJOEDXNRJRNIG-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102924814 130395117 /nfs/dbraw/zinc/39/51/17/130395117.db2.gz IAFCHSSIPRONSE-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO C=C(C)COc1ccc2c(C)c(CC(=O)NCC3([NH+]4CCN(C)CC4)CCCCC3)c(=O)oc2c1 ZINC000020624150 518615382 /nfs/dbraw/zinc/61/53/82/518615382.db2.gz DWVAYMOTJALRCM-UHFFFAOYSA-N 1 0 481.637 3.665 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309632 518991504 /nfs/dbraw/zinc/99/15/04/518991504.db2.gz IGKUJLSMHMPHQI-OFNKIYASSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309340 518992144 /nfs/dbraw/zinc/99/21/44/518992144.db2.gz TUUCXDDKOJOLEN-IRLDBZIGSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1c(C)nc3sccn13)CC2 ZINC000012100043 518999921 /nfs/dbraw/zinc/99/99/21/518999921.db2.gz QNESUWKHABQEMB-RPWUZVMVSA-N 1 0 480.634 3.627 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000016115973 519020122 /nfs/dbraw/zinc/02/01/22/519020122.db2.gz VSKAQGNWVIISHN-QFIPXVFZSA-N 1 0 465.506 3.608 50 30 JHEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000022575090 519865763 /nfs/dbraw/zinc/86/57/63/519865763.db2.gz VUVUGNDHVZCSHV-AREMUKBSSA-N 1 0 481.980 3.781 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009007614 520429819 /nfs/dbraw/zinc/42/98/19/520429819.db2.gz JQIKNIZHWYUUDS-MOBKVPTQSA-N 1 0 456.539 3.841 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(OC)cc1 ZINC000009186592 520596588 /nfs/dbraw/zinc/59/65/88/520596588.db2.gz HTWDWAWGNOAQCO-ZZIWUOEGSA-N 1 0 476.577 3.805 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 ZINC000009046320 520596822 /nfs/dbraw/zinc/59/68/22/520596822.db2.gz WWTVAXNRJBRLAO-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1OC ZINC000009271383 520598007 /nfs/dbraw/zinc/59/80/07/520598007.db2.gz MLJMQYUTOXULIE-ZHHPLPSFSA-N 1 0 482.577 3.866 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009328763 520652288 /nfs/dbraw/zinc/65/22/88/520652288.db2.gz AAUSYYYMSXBSEE-NXLSWJSLSA-N 1 0 482.577 3.952 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000009242519 520655012 /nfs/dbraw/zinc/65/50/12/520655012.db2.gz IQEOYILOQWHDRH-MOBKVPTQSA-N 1 0 470.953 3.875 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016734276 520656108 /nfs/dbraw/zinc/65/61/08/520656108.db2.gz RFCPGOUSCYFKOW-JOCHJYFZSA-N 1 0 483.521 3.532 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016741841 520657891 /nfs/dbraw/zinc/65/78/91/520657891.db2.gz OOPUEVSLSXMVMP-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016731144 520658257 /nfs/dbraw/zinc/65/82/57/520658257.db2.gz MTVIXMCPVCGNJL-JOCHJYFZSA-N 1 0 468.525 3.841 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000020358167 520660656 /nfs/dbraw/zinc/66/06/56/520660656.db2.gz NICLXVNWOAIHCJ-IQGLISFBSA-N 1 0 477.605 3.996 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518969 521238338 /nfs/dbraw/zinc/23/83/38/521238338.db2.gz OUSIXWOHBKBUPI-CRICUBBOSA-N 1 0 494.588 3.947 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000009237398 521265378 /nfs/dbraw/zinc/26/53/78/521265378.db2.gz SIHGWMJGFICPGZ-MOBKVPTQSA-N 1 0 456.539 3.841 50 30 JHEARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000014747619 521526800 /nfs/dbraw/zinc/52/68/00/521526800.db2.gz IXEUXHFBSCAOIU-UHFFFAOYSA-N 1 0 489.616 3.637 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000020229922 523552705 /nfs/dbraw/zinc/55/27/05/523552705.db2.gz ZPFAFDYMBKXLOF-NRFANRHFSA-N 1 0 458.942 3.887 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000020440839 523557278 /nfs/dbraw/zinc/55/72/78/523557278.db2.gz HPHPWIFBUSUKOT-IBGZPJMESA-N 1 0 459.340 3.598 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009359535 524172145 /nfs/dbraw/zinc/17/21/45/524172145.db2.gz BWSWFVKKMQMPRT-QFIPXVFZSA-N 1 0 468.550 3.631 50 30 JHEARO C[C@@H]1CC[C@H]2[C@@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020412687 524715190 /nfs/dbraw/zinc/71/51/90/524715190.db2.gz WVGDXNVLHFQIGG-VCXRIZGCSA-N 1 0 450.623 3.843 50 30 biogenic JHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009339991 525383114 /nfs/dbraw/zinc/38/31/14/525383114.db2.gz FNQCIXBANKBJDX-AYWGPLOBSA-N 1 0 464.518 3.823 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102534797 535508783 /nfs/dbraw/zinc/50/87/83/535508783.db2.gz BRDVLBKACQVDDG-JBCNATCCSA-N 1 0 487.622 3.931 50 30 JHEARO Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000002292814 554136522 /nfs/dbraw/zinc/13/65/22/554136522.db2.gz NHASLJQLFNPPAS-UHFFFAOYSA-O 1 0 498.378 3.580 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 ZINC000008817270 554699785 /nfs/dbraw/zinc/69/97/85/554699785.db2.gz VSUXKMSDQIKUOQ-QFIPXVFZSA-N 1 0 464.953 3.974 50 30 JHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1 ZINC000008837266 554737842 /nfs/dbraw/zinc/73/78/42/554737842.db2.gz HQIHECFLFJFSOC-QHCPKHFHSA-N 1 0 451.567 3.955 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013569579 555507958 /nfs/dbraw/zinc/50/79/58/555507958.db2.gz QBYIIDBFACJFMT-FQEVSTJZSA-N 1 0 477.344 3.905 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000013583021 555520399 /nfs/dbraw/zinc/52/03/99/555520399.db2.gz MHVMQOHMTHAVIP-FQEVSTJZSA-N 1 0 473.367 3.906 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OC)cc1 ZINC000019938377 555556200 /nfs/dbraw/zinc/55/62/00/555556200.db2.gz JKMLPISBALYRBR-JOCHJYFZSA-N 1 0 456.514 3.763 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000019972586 555573994 /nfs/dbraw/zinc/57/39/94/555573994.db2.gz ZBKWKNDKBMDFPD-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 JHEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020109515 555645509 /nfs/dbraw/zinc/64/55/09/555645509.db2.gz XZBPZPVBYWQYCT-HSZRJFAPSA-N 1 0 480.561 3.790 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC ZINC000020133888 555658153 /nfs/dbraw/zinc/65/81/53/555658153.db2.gz BOXOFMSRIZAWDS-HXUWFJFHSA-N 1 0 473.595 3.697 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)o1 ZINC000020219361 555714155 /nfs/dbraw/zinc/71/41/55/555714155.db2.gz WANXIDXACKSPPL-NRFANRHFSA-N 1 0 471.554 3.630 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000020229464 555719677 /nfs/dbraw/zinc/71/96/77/555719677.db2.gz OFSWTQHLKNDWEW-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000020292524 555761866 /nfs/dbraw/zinc/76/18/66/555761866.db2.gz FKHJCQRXBSGJMU-JOCHJYFZSA-N 1 0 454.498 3.517 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020327615 555773996 /nfs/dbraw/zinc/77/39/96/555773996.db2.gz CXIVISNNYVERED-QHCPKHFHSA-N 1 0 495.532 3.676 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(C)cc1 ZINC000016805783 556162035 /nfs/dbraw/zinc/16/20/35/556162035.db2.gz ZZCBNFDGWCGWMC-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(C)cc1 ZINC000016805784 556162046 /nfs/dbraw/zinc/16/20/46/556162046.db2.gz ZZCBNFDGWCGWMC-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313821 569792314 /nfs/dbraw/zinc/79/23/14/569792314.db2.gz CEFFUTUUEMQSJX-GOBYDPEUSA-N 1 0 462.546 3.558 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F ZINC000102873984 569826190 /nfs/dbraw/zinc/82/61/90/569826190.db2.gz WSLFXTRVFDCZBU-LEQIOXTRSA-N 1 0 452.526 3.913 50 30 JHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102928197 569827089 /nfs/dbraw/zinc/82/70/89/569827089.db2.gz HGFGNPDQXIGMIN-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000230111707 570045021 /nfs/dbraw/zinc/04/50/21/570045021.db2.gz BKGAFTQCMHUECS-RCZVLFRGSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000245281296 570062345 /nfs/dbraw/zinc/06/23/45/570062345.db2.gz XBUFHCXWEAQOMU-ZJSXRUAMSA-N 1 0 472.651 3.835 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)c1 ZINC000252693167 570094484 /nfs/dbraw/zinc/09/44/84/570094484.db2.gz BHDFYQPSESKSJM-CUQLHPEISA-N 1 0 454.611 3.733 50 30 biogenic JHEARO COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2)OCO3)C1 ZINC000253390461 570095756 /nfs/dbraw/zinc/09/57/56/570095756.db2.gz MJTOTNNEHJOGOI-KXZPLDGJSA-N 1 0 458.918 3.649 50 30 biogenic JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009185016 124042670 /nfs/dbraw/zinc/04/26/70/124042670.db2.gz LHXDGNHLSIVWBE-AYWGPLOBSA-N 1 0 470.541 3.997 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102433973 130130779 /nfs/dbraw/zinc/13/07/79/130130779.db2.gz WRKFEMBQVHWTFB-ZHHPLPSFSA-N 1 0 452.551 3.857 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)s1 ZINC000102496024 130150327 /nfs/dbraw/zinc/15/03/27/130150327.db2.gz OMLYSCHSSVQJRX-UYTDBDHRSA-N 1 0 464.385 3.506 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102529590 130183136 /nfs/dbraw/zinc/18/31/36/130183136.db2.gz WCOBDDSQLRQGED-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102529819 130183786 /nfs/dbraw/zinc/18/37/86/130183786.db2.gz CUTCPWLJNGMNFI-ZHHPLPSFSA-N 1 0 468.550 3.521 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102536582 130191522 /nfs/dbraw/zinc/19/15/22/130191522.db2.gz QBEPZNWWEJEVIG-OBVHCKHUSA-N 1 0 466.969 3.978 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102571569 130214434 /nfs/dbraw/zinc/21/44/34/130214434.db2.gz PBCAHSRPHQZWCZ-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102628205 130226973 /nfs/dbraw/zinc/22/69/73/130226973.db2.gz ABBSTFIDKNWOJQ-MWCANZRFSA-N 1 0 494.588 3.791 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000102681958 130236385 /nfs/dbraw/zinc/23/63/85/130236385.db2.gz ABBSTFIDKNWOJQ-NEMSTITPSA-N 1 0 494.588 3.791 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305108 518308645 /nfs/dbraw/zinc/30/86/45/518308645.db2.gz JWRBQQMXXDOSDE-JOCHJYFZSA-N 1 0 483.996 3.992 50 30 JHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035872010 518920781 /nfs/dbraw/zinc/92/07/81/518920781.db2.gz CTNWCIPAOXYXMJ-FYYLOGMGSA-N 1 0 459.512 3.750 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309515 518980386 /nfs/dbraw/zinc/98/03/86/518980386.db2.gz VECJETCDGFPVQP-WIOPSUGQSA-N 1 0 484.662 3.837 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306030 518984290 /nfs/dbraw/zinc/98/42/90/518984290.db2.gz ISRWYTLGUBDYNC-QFIPXVFZSA-N 1 0 481.593 3.900 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000036310054 518991693 /nfs/dbraw/zinc/99/16/93/518991693.db2.gz NFGNGQIVZGRVBL-YKSBVNFPSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000009233081 519011877 /nfs/dbraw/zinc/01/18/77/519011877.db2.gz QOFSWZPJTLQCHW-NXLSWJSLSA-N 1 0 462.546 3.800 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009009197 519062782 /nfs/dbraw/zinc/06/27/82/519062782.db2.gz ZXSNQQAIKRUBPL-XDHUDOTRSA-N 1 0 462.546 3.715 50 30 JHEARO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O ZINC000011970429 519341124 /nfs/dbraw/zinc/34/11/24/519341124.db2.gz VCONQFZOGQYUQB-MHZLTWQESA-N 1 0 463.553 3.603 50 30 JHEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000009243399 519865327 /nfs/dbraw/zinc/86/53/27/519865327.db2.gz UTRBLZJAGOGRAI-PWBNPAGMSA-N 1 0 487.556 3.717 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009065194 520470282 /nfs/dbraw/zinc/47/02/82/520470282.db2.gz PLTHIZILRBCHFA-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000009271456 520596240 /nfs/dbraw/zinc/59/62/40/520596240.db2.gz JOFWKLQBBCVOIX-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009234876 520596881 /nfs/dbraw/zinc/59/68/81/520596881.db2.gz HUYXQLACLYEIIY-BUANBSPESA-N 1 0 491.548 3.705 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccs1 ZINC000009234598 520597251 /nfs/dbraw/zinc/59/72/51/520597251.db2.gz MHZVJOXKVIRJDU-OBVHCKHUSA-N 1 0 452.580 3.858 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009339547 520598650 /nfs/dbraw/zinc/59/86/50/520598650.db2.gz VBNLGORJSANCMY-MOBKVPTQSA-N 1 0 456.539 3.759 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020172045 520602135 /nfs/dbraw/zinc/60/21/35/520602135.db2.gz HODQZSNRKQWKLY-JOCHJYFZSA-N 1 0 467.522 3.914 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000009177085 520650276 /nfs/dbraw/zinc/65/02/76/520650276.db2.gz SJZFSSBPFDYUAD-MRJHHRETSA-N 1 0 456.514 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000009271219 520651818 /nfs/dbraw/zinc/65/18/18/520651818.db2.gz QSMLECZSSCGQDI-SBXHHDGASA-N 1 0 480.561 3.966 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312183 520654353 /nfs/dbraw/zinc/65/43/53/520654353.db2.gz GSUZVZBVUZUVNY-WZLGSTDNSA-N 1 0 464.562 3.782 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 ZINC000020358327 520656000 /nfs/dbraw/zinc/65/60/00/520656000.db2.gz VDMZPGNHMPMHDA-NRFANRHFSA-N 1 0 487.984 3.992 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC ZINC000020149696 520660476 /nfs/dbraw/zinc/66/04/76/520660476.db2.gz VIAAWQGCEJBJJZ-LJQANCHMSA-N 1 0 473.595 3.697 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)c1C ZINC000009334215 521357956 /nfs/dbraw/zinc/35/79/56/521357956.db2.gz MQTLNRHMXFGASF-COUQNMRISA-N 1 0 497.592 3.580 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)c1C ZINC000009334217 521358678 /nfs/dbraw/zinc/35/86/78/521358678.db2.gz MQTLNRHMXFGASF-BUANBSPESA-N 1 0 497.592 3.580 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000020389771 521756156 /nfs/dbraw/zinc/75/61/56/521756156.db2.gz VRZOCBHLWLTFDT-DEOSSOPVSA-N 1 0 457.530 3.801 50 30 JHEARO N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](CCc2ccccc2)CC1 ZINC000009361390 526490973 /nfs/dbraw/zinc/49/09/73/526490973.db2.gz UEXSEUDQUNAEBA-RUZDIDTESA-N 1 0 490.611 3.918 50 30 JHEARO O=C1c2ccccc2C(=O)C([n+]2ccc(Oc3ccccc3)cc2)=C1NS(=O)(=O)c1ccccc1 ZINC000002274791 527128176 /nfs/dbraw/zinc/12/81/76/527128176.db2.gz QJHWIXGOPBYVOH-UHFFFAOYSA-O 1 0 483.525 3.993 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102883132 535416862 /nfs/dbraw/zinc/41/68/62/535416862.db2.gz WTVQZBJXILTTNS-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102503245 535507679 /nfs/dbraw/zinc/50/76/79/535507679.db2.gz SYJWRHLSHLWDQL-COUQNMRISA-N 1 0 491.548 3.705 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 ZINC000102895046 535509510 /nfs/dbraw/zinc/50/95/10/535509510.db2.gz HPPDMPQKLBYBSA-JBCNATCCSA-N 1 0 456.564 3.673 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102884501 536884133 /nfs/dbraw/zinc/88/41/33/536884133.db2.gz JYKBJCJUFBBNPU-NXLSWJSLSA-N 1 0 482.577 3.809 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008743747 554646667 /nfs/dbraw/zinc/64/66/67/554646667.db2.gz WYEULCONKQSAJW-YDJIHCHBSA-N 1 0 473.367 3.831 50 30 JHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008856349 554752508 /nfs/dbraw/zinc/75/25/08/554752508.db2.gz QXOUEHXZQRHXFZ-NXLSWJSLSA-N 1 0 464.562 3.955 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009007858 554861537 /nfs/dbraw/zinc/86/15/37/554861537.db2.gz ULULLMSYHSYVQS-JBCNATCCSA-N 1 0 458.580 3.919 50 30 JHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000013571417 555509974 /nfs/dbraw/zinc/50/99/74/555509974.db2.gz IRPSCDVXTYCSKP-LJQANCHMSA-N 1 0 459.340 3.598 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000013617616 555537244 /nfs/dbraw/zinc/53/72/44/555537244.db2.gz ZTKWLWLVGOUGKW-XMMPIXPASA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000019938461 555556553 /nfs/dbraw/zinc/55/65/53/555556553.db2.gz YGKWUCJOBXGWJE-MZNJEOGPSA-N 1 0 464.562 3.939 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000013713868 555591426 /nfs/dbraw/zinc/59/14/26/555591426.db2.gz SLXYVPNUQYAYLX-HXUWFJFHSA-N 1 0 473.913 3.787 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013750828 555609505 /nfs/dbraw/zinc/60/95/05/555609505.db2.gz BMHSJKLLQUFRGW-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133963 555658170 /nfs/dbraw/zinc/65/81/70/555658170.db2.gz ZMGVEUGMYZLLPE-SFHVURJKSA-N 1 0 458.540 3.588 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020149817 555665397 /nfs/dbraw/zinc/66/53/97/555665397.db2.gz KSVHENXTVFOWGF-QFIPXVFZSA-N 1 0 450.491 3.590 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccccc1OC ZINC000020219787 555715837 /nfs/dbraw/zinc/71/58/37/555715837.db2.gz WDPIHCFAEHBFHL-DEOSSOPVSA-N 1 0 476.577 3.962 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263481 555745875 /nfs/dbraw/zinc/74/58/75/555745875.db2.gz XDVOVAWFVJOSNS-HSZRJFAPSA-N 1 0 468.550 3.633 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020264748 555746995 /nfs/dbraw/zinc/74/69/95/555746995.db2.gz IXZYGVNKAPDQJV-OAQYLSRUSA-N 1 0 474.941 3.506 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020289801 555761590 /nfs/dbraw/zinc/76/15/90/555761590.db2.gz CYKHLDPHUKZJDO-VWLOTQADSA-N 1 0 492.572 3.943 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020324676 555772594 /nfs/dbraw/zinc/77/25/94/555772594.db2.gz LLVDAGDUSDBRMV-BXKMTCNYSA-N 1 0 492.572 3.717 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000012776222 556111158 /nfs/dbraw/zinc/11/11/58/556111158.db2.gz CKLTTZMKESVSSY-QFIPXVFZSA-N 1 0 456.539 3.915 50 30 JHEARO C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012807688 556114897 /nfs/dbraw/zinc/11/48/97/556114897.db2.gz KAGSFJDLPNCBCU-IBGZPJMESA-N 1 0 469.010 3.719 50 30 JHEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147419 556123641 /nfs/dbraw/zinc/12/36/41/556123641.db2.gz AHOUHGZWXFSLHP-NDEPHWFRSA-N 1 0 491.588 3.526 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147359 556123782 /nfs/dbraw/zinc/12/37/82/556123782.db2.gz OCDYTIGKADAHPG-MHZLTWQESA-N 1 0 479.552 3.657 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334090 556129674 /nfs/dbraw/zinc/12/96/74/556129674.db2.gz QCWXUIKJQWMKFZ-XMMPIXPASA-N 1 0 463.578 3.766 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127362 556343500 /nfs/dbraw/zinc/34/35/00/556343500.db2.gz RONVDSPJPCMQOL-HSZRJFAPSA-N 1 0 468.550 3.720 50 30 JHEARO COc1cccc([C@@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)[NH+]2CCCC2)c1 ZINC000030671619 556369831 /nfs/dbraw/zinc/36/98/31/556369831.db2.gz WMHIWZRHWVLSLS-HSZRJFAPSA-N 1 0 489.576 3.985 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019792878 556371558 /nfs/dbraw/zinc/37/15/58/556371558.db2.gz YRACOCMOZREUKF-OAQYLSRUSA-N 1 0 453.495 3.524 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1 ZINC000101287765 569789693 /nfs/dbraw/zinc/78/96/93/569789693.db2.gz ZFGOFEDDGBOKPZ-MRJHHRETSA-N 1 0 485.378 3.997 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102859556 569824753 /nfs/dbraw/zinc/82/47/53/569824753.db2.gz GXHCGXXGUDBBFZ-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102860381 569824811 /nfs/dbraw/zinc/82/48/11/569824811.db2.gz ZHRAYPOVFWDJRP-GOBYDPEUSA-N 1 0 464.562 3.782 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102873174 569825913 /nfs/dbraw/zinc/82/59/13/569825913.db2.gz OPMKWIHXNIAPHH-MOBKVPTQSA-N 1 0 456.514 3.606 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102871075 569825923 /nfs/dbraw/zinc/82/59/23/569825923.db2.gz VPDGYCUNUPIOLH-NXLSWJSLSA-N 1 0 482.577 3.953 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000102874417 569826194 /nfs/dbraw/zinc/82/61/94/569826194.db2.gz KCGVCUMDCCDLKP-ZHHPLPSFSA-N 1 0 462.525 3.693 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000102930867 569828197 /nfs/dbraw/zinc/82/81/97/569828197.db2.gz DUQYSJYSGKJHSQ-NHFXJNLRSA-N 1 0 473.367 3.749 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000102932898 569829049 /nfs/dbraw/zinc/82/90/49/569829049.db2.gz XILGRUGOEXVVEK-NXLSWJSLSA-N 1 0 482.577 3.784 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000105005918 569849846 /nfs/dbraw/zinc/84/98/46/569849846.db2.gz BPNKCSKXJYFWIV-QTJGBDASSA-N 1 0 467.610 3.712 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000245330080 570066525 /nfs/dbraw/zinc/06/65/25/570066525.db2.gz WYASPYHPISHUHG-NFBKMPQASA-N 1 0 458.624 3.528 50 30 JHEARO CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O ZINC000253500645 570102393 /nfs/dbraw/zinc/10/23/93/570102393.db2.gz GUUQBVHAKHDDDB-DVGFQHEHSA-N 1 0 459.627 3.569 50 30 biogenic JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Cl)c1 ZINC000102506603 130160837 /nfs/dbraw/zinc/16/08/37/130160837.db2.gz GXDRROMJUFTEKI-PGVNHDJNSA-N 1 0 466.969 3.978 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000102509844 130163987 /nfs/dbraw/zinc/16/39/87/130163987.db2.gz ARIOLUCIERTYBJ-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102695911 130242619 /nfs/dbraw/zinc/24/26/19/130242619.db2.gz XBFGVKSLARFIQL-NHFXJNLRSA-N 1 0 458.942 3.731 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000102883244 130363055 /nfs/dbraw/zinc/36/30/55/130363055.db2.gz QAXJIITZAJTVER-YDJIHCHBSA-N 1 0 473.913 3.630 50 30 JHEARO C=CCOc1ccccc1C[NH+]1CCC([C@@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1 ZINC000011880783 519070961 /nfs/dbraw/zinc/07/09/61/519070961.db2.gz NCOUWGCBRSKPDH-MUUNZHRXSA-N 1 0 493.604 3.991 50 30 JHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000012159076 519329093 /nfs/dbraw/zinc/32/90/93/519329093.db2.gz MLHZSWPXPMVUJK-VWLOTQADSA-N 1 0 464.581 3.892 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000021486998 520329579 /nfs/dbraw/zinc/32/95/79/520329579.db2.gz PHCSGMPCKKDYCY-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009274433 520598471 /nfs/dbraw/zinc/59/84/71/520598471.db2.gz UKXGGKXRSRDCQW-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC ZINC000009046352 520648773 /nfs/dbraw/zinc/64/87/73/520648773.db2.gz ZZOWZMGBEFCKDP-HOGKFDNTSA-N 1 0 452.551 3.776 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009008440 520842211 /nfs/dbraw/zinc/84/22/11/520842211.db2.gz XIRDYZGPAIBNRI-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009067224 520843080 /nfs/dbraw/zinc/84/30/80/520843080.db2.gz BTYCQOZSELRWQV-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009271438 521361298 /nfs/dbraw/zinc/36/12/98/521361298.db2.gz KKJNHQSYQSAFOL-HXUWFJFHSA-N 1 0 473.957 3.602 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009234718 523553140 /nfs/dbraw/zinc/55/31/40/523553140.db2.gz POENTLPUUYNABP-QHCPKHFHSA-N 1 0 468.550 3.551 50 30 biogenic JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000009334438 524054023 /nfs/dbraw/zinc/05/40/23/524054023.db2.gz LZNNHVXPODURCC-LFVOPCPISA-N 1 0 461.331 3.962 50 30 JHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009065126 524054101 /nfs/dbraw/zinc/05/41/01/524054101.db2.gz RCTXZKUYXJXADD-LFVOPCPISA-N 1 0 488.338 3.731 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)oc21 ZINC000009271550 524257034 /nfs/dbraw/zinc/25/70/34/524257034.db2.gz RZPHOAZDGFZCPF-MRJHHRETSA-N 1 0 452.482 3.954 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000009046093 524257433 /nfs/dbraw/zinc/25/74/33/524257433.db2.gz UZXUREPALFAROQ-MRJHHRETSA-N 1 0 452.482 3.954 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 ZINC000009008645 525551877 /nfs/dbraw/zinc/55/18/77/525551877.db2.gz UYLYGIOZLQBTIM-QFIPXVFZSA-N 1 0 464.953 3.974 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)s1 ZINC000009042783 526689864 /nfs/dbraw/zinc/68/98/64/526689864.db2.gz KKBDQWBEDFSGOF-INIZCTEOSA-N 1 0 464.385 3.662 50 30 JHEARO COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000102717305 536884871 /nfs/dbraw/zinc/88/48/71/536884871.db2.gz MSRJQCHRKMHWMB-NXLSWJSLSA-N 1 0 482.577 3.727 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000008817016 554699248 /nfs/dbraw/zinc/69/92/48/554699248.db2.gz FLXOVKIULUHTMN-HSZRJFAPSA-N 1 0 462.525 3.850 50 30 JHEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000008836057 554735675 /nfs/dbraw/zinc/73/56/75/554735675.db2.gz NJESKSAUCBMFHW-FQEVSTJZSA-N 1 0 473.957 3.602 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008837049 554737612 /nfs/dbraw/zinc/73/76/12/554737612.db2.gz BCZAIHYAFSZQAW-OAQYLSRUSA-N 1 0 452.942 3.826 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008904231 554798501 /nfs/dbraw/zinc/79/85/01/554798501.db2.gz MPVBHRKHMFYBHJ-QFIPXVFZSA-N 1 0 467.522 3.912 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013427448 555400339 /nfs/dbraw/zinc/40/03/39/555400339.db2.gz ACZSDWIHRIDBIZ-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000013427529 555400685 /nfs/dbraw/zinc/40/06/85/555400685.db2.gz VPXUKQDZFFSVKB-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451450 555400934 /nfs/dbraw/zinc/40/09/34/555400934.db2.gz KLOCFKFHQTZSJT-HSZRJFAPSA-N 1 0 451.567 3.955 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000019923086 555540174 /nfs/dbraw/zinc/54/01/74/555540174.db2.gz HYDCZUVPWGKXRZ-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000019929471 555546595 /nfs/dbraw/zinc/54/65/95/555546595.db2.gz KJCBLDJLSJIBAV-QHCPKHFHSA-N 1 0 482.577 3.941 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000020065502 555625312 /nfs/dbraw/zinc/62/53/12/555625312.db2.gz YDWMYWBSBCANBX-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020109531 555645554 /nfs/dbraw/zinc/64/55/54/555645554.db2.gz UKFRWZLTUHDEAN-HXUWFJFHSA-N 1 0 473.367 3.988 50 30 JHEARO COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020134076 555658469 /nfs/dbraw/zinc/65/84/69/555658469.db2.gz HIDMFCFNIYUSSI-QFIPXVFZSA-N 1 0 462.502 3.749 50 30 JHEARO COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1 ZINC000020193076 555694332 /nfs/dbraw/zinc/69/43/32/555694332.db2.gz INSNALATMXKBNY-QHCPKHFHSA-N 1 0 494.544 3.989 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000020219411 555714027 /nfs/dbraw/zinc/71/40/27/555714027.db2.gz VZIGYKUOKHCEKO-HSZRJFAPSA-N 1 0 494.544 3.989 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3OC)oc21 ZINC000020219423 555714470 /nfs/dbraw/zinc/71/44/70/555714470.db2.gz AYHIVDNSVDQNGU-JOCHJYFZSA-N 1 0 464.518 3.980 50 30 JHEARO COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219889 555716483 /nfs/dbraw/zinc/71/64/83/555716483.db2.gz ZSVJTIJCBLFMCX-NRFANRHFSA-N 1 0 450.491 3.590 50 30 biogenic JHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020280611 555751531 /nfs/dbraw/zinc/75/15/31/555751531.db2.gz WORWIAMMZVCYMO-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020280608 555751606 /nfs/dbraw/zinc/75/16/06/555751606.db2.gz WORWIAMMZVCYMO-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000020292639 555762369 /nfs/dbraw/zinc/76/23/69/555762369.db2.gz HFKWYLWHOSFWLE-HSZRJFAPSA-N 1 0 468.525 3.907 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020332733 555777267 /nfs/dbraw/zinc/77/72/67/555777267.db2.gz LUZHXYNYQYGGKI-QHCPKHFHSA-N 1 0 495.532 3.676 50 30 JHEARO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179935 556202974 /nfs/dbraw/zinc/20/29/74/556202974.db2.gz PJMMPABJTXYTKF-OAQYLSRUSA-N 1 0 456.970 3.798 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000017137829 556224129 /nfs/dbraw/zinc/22/41/29/556224129.db2.gz IGVGGIMMKPNZGS-QHCPKHFHSA-N 1 0 451.567 3.955 50 30 biogenic JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000017180457 556234822 /nfs/dbraw/zinc/23/48/22/556234822.db2.gz UABPUWLBKIGPGL-HSZRJFAPSA-N 1 0 498.576 3.559 50 30 JHEARO COc1ccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C ZINC000019299881 556339014 /nfs/dbraw/zinc/33/90/14/556339014.db2.gz NLIJBHCOVNFJMR-SANMLTNESA-N 1 0 450.623 3.503 50 30 JHEARO CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000101011817 569779094 /nfs/dbraw/zinc/77/90/94/569779094.db2.gz JSMLJHVNWQPILB-ROXDYWFKSA-N 1 0 462.736 3.760 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313292 569792093 /nfs/dbraw/zinc/79/20/93/569792093.db2.gz YTJGBFYMXKYPHA-MRJHHRETSA-N 1 0 485.378 3.997 50 30 JHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000101313961 569792422 /nfs/dbraw/zinc/79/24/22/569792422.db2.gz DKZLFTNVACMLFN-NPJIAGGLSA-N 1 0 492.572 3.786 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102169974 569810554 /nfs/dbraw/zinc/81/05/54/569810554.db2.gz DXIIQHZOXIBCQH-AYWGPLOBSA-N 1 0 452.551 3.800 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102928685 569827411 /nfs/dbraw/zinc/82/74/11/569827411.db2.gz FLEWEFSITKSAOY-SBXHHDGASA-N 1 0 482.577 3.866 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102930869 569828189 /nfs/dbraw/zinc/82/81/89/569828189.db2.gz DUQYSJYSGKJHSQ-YDJIHCHBSA-N 1 0 473.367 3.749 50 30 JHEARO COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102933085 569829008 /nfs/dbraw/zinc/82/90/08/569829008.db2.gz QGCAVVMKNHLNLK-NXLSWJSLSA-N 1 0 474.561 3.563 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 ZINC000102933187 569829078 /nfs/dbraw/zinc/82/90/78/569829078.db2.gz FKDKATATYGNMSZ-JBCNATCCSA-N 1 0 450.564 3.616 50 30 JHEARO CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000104755266 569846214 /nfs/dbraw/zinc/84/62/14/569846214.db2.gz IZXJDWLNVCIZQW-NLXKVGEISA-N 1 0 475.609 3.753 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000105004682 569850014 /nfs/dbraw/zinc/85/00/14/569850014.db2.gz VMTBNURSOZLROA-NZQKXSOJSA-N 1 0 476.614 3.668 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245280791 570062055 /nfs/dbraw/zinc/06/20/55/570062055.db2.gz TUUCXDDKOJOLEN-IFMALSPDSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245327892 570065546 /nfs/dbraw/zinc/06/55/46/570065546.db2.gz KYIMFXPKETXYGE-NFBKMPQASA-N 1 0 491.053 3.934 50 30 JHEARO C#CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330111 570066536 /nfs/dbraw/zinc/06/65/36/570066536.db2.gz XCJRZIFLXQZBIS-ISKFKSNPSA-N 1 0 484.662 3.592 50 30 JHEARO C[C@@H]1CC[C@@H]2[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 ZINC000253488089 570100000 /nfs/dbraw/zinc/10/00/00/570100000.db2.gz WVGDXNVLHFQIGG-RQCAVDILSA-N 1 0 450.623 3.843 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009042894 124010183 /nfs/dbraw/zinc/01/01/83/124010183.db2.gz KGDQUTSTBZFWJT-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000102488228 130142542 /nfs/dbraw/zinc/14/25/42/130142542.db2.gz QLVSZTYKLSFKAJ-PGVNHDJNSA-N 1 0 487.984 3.835 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 ZINC000102514686 130168054 /nfs/dbraw/zinc/16/80/54/130168054.db2.gz WJETULOMFDONHT-PGVNHDJNSA-N 1 0 487.984 3.835 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000102521058 130173653 /nfs/dbraw/zinc/17/36/53/130173653.db2.gz ISUDMAWJWJKJNN-NHFXJNLRSA-N 1 0 473.595 3.541 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000102537546 130192303 /nfs/dbraw/zinc/19/23/03/130192303.db2.gz BLDDBZCDFANOMD-NPJIAGGLSA-N 1 0 471.557 3.952 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000102864505 130336496 /nfs/dbraw/zinc/33/64/96/130336496.db2.gz LHZKHJVORKZAIN-VAGBDARLSA-N 1 0 492.572 3.560 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102890278 130371550 /nfs/dbraw/zinc/37/15/50/130371550.db2.gz QECQTVFRNNNNIS-ZHHPLPSFSA-N 1 0 482.577 3.722 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102924817 130395017 /nfs/dbraw/zinc/39/50/17/130395017.db2.gz IAFCHSSIPRONSE-MOBKVPTQSA-N 1 0 467.522 3.757 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305508 518299334 /nfs/dbraw/zinc/29/93/34/518299334.db2.gz TVJZPSHJKJZBCU-QFIPXVFZSA-N 1 0 461.562 3.863 50 30 JHEARO C=C(C)CN(CC)c1ncnc2sc(C(=O)N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)c(C)c21 ZINC000014993286 518602022 /nfs/dbraw/zinc/60/20/22/518602022.db2.gz CJBKFLGSIQUOAM-LJQANCHMSA-N 1 0 471.671 3.711 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309307 518982925 /nfs/dbraw/zinc/98/29/25/518982925.db2.gz HWYWYNAZZHFRQN-RDPSFJRHSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309151 518984109 /nfs/dbraw/zinc/98/41/09/518984109.db2.gz HBKYAZULEUYQNZ-URXFXBBRSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309308 518992510 /nfs/dbraw/zinc/99/25/10/518992510.db2.gz HWYWYNAZZHFRQN-YKSBVNFPSA-N 1 0 488.650 3.537 50 30 JHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219335 519048680 /nfs/dbraw/zinc/04/86/80/519048680.db2.gz CASDWZGKYWSXPE-DEOSSOPVSA-N 1 0 478.545 3.553 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000012158201 519342464 /nfs/dbraw/zinc/34/24/64/519342464.db2.gz YZRCGWMVYIGPSS-GDLZYMKVSA-N 1 0 472.633 3.911 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009244042 519762022 /nfs/dbraw/zinc/76/20/22/519762022.db2.gz LKCHBGWYCHXOSM-QFIPXVFZSA-N 1 0 467.522 3.770 50 30 JHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009244043 519762140 /nfs/dbraw/zinc/76/21/40/519762140.db2.gz LKCHBGWYCHXOSM-JOCHJYFZSA-N 1 0 467.522 3.770 50 30 JHEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020442962 519865372 /nfs/dbraw/zinc/86/53/72/519865372.db2.gz MNZOMOOHWZVLOP-NDEPHWFRSA-N 1 0 487.556 3.874 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009313038 520420148 /nfs/dbraw/zinc/42/01/48/520420148.db2.gz BUXAXHAXZXLFQV-SBXHHDGASA-N 1 0 480.561 3.620 50 30 JHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020358586 520468181 /nfs/dbraw/zinc/46/81/81/520468181.db2.gz GWJVRDKDERWPAD-BXKMTCNYSA-N 1 0 464.562 3.939 50 30 JHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020358583 520469057 /nfs/dbraw/zinc/46/90/57/520469057.db2.gz GWJVRDKDERWPAD-XDHUDOTRSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219773 520600534 /nfs/dbraw/zinc/60/05/34/520600534.db2.gz JUUKEWXMJNWKSH-QHCPKHFHSA-N 1 0 491.548 3.861 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186528 520652451 /nfs/dbraw/zinc/65/24/51/520652451.db2.gz XKJVYARUCVBDSW-MOBKVPTQSA-N 1 0 467.522 3.675 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016806218 520658309 /nfs/dbraw/zinc/65/83/09/520658309.db2.gz WZRKAUJHNGBNBF-JOCHJYFZSA-N 1 0 483.521 3.532 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009302012 521234811 /nfs/dbraw/zinc/23/48/11/521234811.db2.gz ZVJJRNZFSZWCOX-NPJIAGGLSA-N 1 0 488.588 3.953 50 30 JHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000020394785 521754544 /nfs/dbraw/zinc/75/45/44/521754544.db2.gz XIFPLIVFPHGUPI-XMMPIXPASA-N 1 0 457.530 3.801 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009328442 522917651 /nfs/dbraw/zinc/91/76/51/522917651.db2.gz YIJMFHIESLPXQY-HSZRJFAPSA-N 1 0 468.550 3.718 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(OC)c3OC)oc21 ZINC000020411910 524256763 /nfs/dbraw/zinc/25/67/63/524256763.db2.gz QMOXFXXAZCZGQH-OAQYLSRUSA-N 1 0 480.517 3.599 50 30 biogenic JHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009339990 525214782 /nfs/dbraw/zinc/21/47/82/525214782.db2.gz FNQCIXBANKBJDX-ZHHPLPSFSA-N 1 0 464.518 3.823 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102869743 535509032 /nfs/dbraw/zinc/50/90/32/535509032.db2.gz UHSRXRPRSLZQOT-AYWGPLOBSA-N 1 0 495.532 3.520 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000102875502 536565495 /nfs/dbraw/zinc/56/54/95/536565495.db2.gz SPRSRXVQGPXZLF-NHFXJNLRSA-N 1 0 473.367 3.749 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000008836217 554736193 /nfs/dbraw/zinc/73/61/93/554736193.db2.gz NOQPVKPDXAOAQA-JBCNATCCSA-N 1 0 479.489 3.723 50 30 JHEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C(C)(C)[NH2+]1 ZINC000008881733 554776705 /nfs/dbraw/zinc/77/67/05/554776705.db2.gz MZLNLKDTLKNGQJ-UHFFFAOYSA-N 1 0 472.636 3.816 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1F ZINC000008893268 554781916 /nfs/dbraw/zinc/78/19/16/554781916.db2.gz QJLGLHXGWRIWDL-NRFANRHFSA-N 1 0 450.514 3.620 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1OC ZINC000008904709 554799005 /nfs/dbraw/zinc/79/90/05/554799005.db2.gz GRIYXWGUDUXUEC-MRJHHRETSA-N 1 0 456.539 3.759 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000013564415 555499192 /nfs/dbraw/zinc/49/91/92/555499192.db2.gz FFWZGPKYPLDWJU-HXUWFJFHSA-N 1 0 473.367 3.906 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013596976 555529495 /nfs/dbraw/zinc/52/94/95/555529495.db2.gz DBNVNLWCVIYTOP-JOCHJYFZSA-N 1 0 467.522 3.832 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000019938459 555556558 /nfs/dbraw/zinc/55/65/58/555556558.db2.gz YGKWUCJOBXGWJE-BXKMTCNYSA-N 1 0 464.562 3.939 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000019938460 555556587 /nfs/dbraw/zinc/55/65/87/555556587.db2.gz YGKWUCJOBXGWJE-OSPHWJPCSA-N 1 0 464.562 3.939 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000019957759 555571924 /nfs/dbraw/zinc/57/19/24/555571924.db2.gz DGHADASNEMMGAG-LJQANCHMSA-N 1 0 459.340 3.598 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000020065998 555625598 /nfs/dbraw/zinc/62/55/98/555625598.db2.gz UPEBIVAJCLZHKW-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000020149888 555665733 /nfs/dbraw/zinc/66/57/33/555665733.db2.gz YEFZZOIDRPNYLT-HSZRJFAPSA-N 1 0 494.544 3.989 50 30 JHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020193181 555694548 /nfs/dbraw/zinc/69/45/48/555694548.db2.gz CUOYNZBBAAGSRQ-OAQYLSRUSA-N 1 0 474.941 3.506 50 30 JHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000020219414 555714152 /nfs/dbraw/zinc/71/41/52/555714152.db2.gz LJJLYZLKYHPYDW-OAQYLSRUSA-N 1 0 479.489 3.880 50 30 JHEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)c1C ZINC000020219529 555714779 /nfs/dbraw/zinc/71/47/79/555714779.db2.gz MMWREMGBCALFMF-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020229462 555719698 /nfs/dbraw/zinc/71/96/98/555719698.db2.gz OFSWTQHLKNDWEW-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020232145 555722146 /nfs/dbraw/zinc/72/21/46/555722146.db2.gz GLOXOJVKBWHOFY-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000020267121 555748370 /nfs/dbraw/zinc/74/83/70/555748370.db2.gz YBDPAKZWCPSYPP-HJPURHCSSA-N 1 0 450.535 3.636 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 ZINC000020266764 555748402 /nfs/dbraw/zinc/74/84/02/555748402.db2.gz XSZPUJOBGLUXGT-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014538949 555828591 /nfs/dbraw/zinc/82/85/91/555828591.db2.gz CBNWTIOZPLQKJL-XMMPIXPASA-N 1 0 461.654 3.807 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000012575359 556075380 /nfs/dbraw/zinc/07/53/80/556075380.db2.gz QVQHXRLVCLYNKE-QHCPKHFHSA-N 1 0 482.577 3.941 50 30 JHEARO CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CC[NH+](C)C ZINC000024147749 556124130 /nfs/dbraw/zinc/12/41/30/556124130.db2.gz SJCFNIZPRQLVNB-MUUNZHRXSA-N 1 0 491.588 3.526 50 30 JHEARO CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000024192951 556126011 /nfs/dbraw/zinc/12/60/11/556126011.db2.gz GUIYTWDMXGDFCQ-QFIPXVFZSA-N 1 0 450.491 3.677 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000013127751 556344489 /nfs/dbraw/zinc/34/44/89/556344489.db2.gz YIHLXYFMSNBTJE-OAQYLSRUSA-N 1 0 458.942 3.887 50 30 JHEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3NC[C@H]2C)c1 ZINC000008685737 562952612 /nfs/dbraw/zinc/95/26/12/562952612.db2.gz XDCGXAVOQJDMLI-GOSISDBHSA-O 1 0 469.610 3.886 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316002 569761881 /nfs/dbraw/zinc/76/18/81/569761881.db2.gz POKHIWOZNTWRLK-QHCPKHFHSA-N 1 0 463.578 3.647 50 30 JHEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340863 569764143 /nfs/dbraw/zinc/76/41/43/569764143.db2.gz VVXPESDCVKPTFH-SFHVURJKSA-N 1 0 462.997 3.764 50 30 JHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000101072265 569781386 /nfs/dbraw/zinc/78/13/86/569781386.db2.gz KGNYPWLKHKRILM-HVESIFNPSA-N 1 0 478.412 3.896 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101928241 569807958 /nfs/dbraw/zinc/80/79/58/569807958.db2.gz BDFLVLJUMAWRSU-MOBKVPTQSA-N 1 0 467.522 3.755 50 30 JHEARO Cc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000040161598 569822791 /nfs/dbraw/zinc/82/27/91/569822791.db2.gz KJQJMYNGGYKGIE-UHFFFAOYSA-N 1 0 455.582 3.941 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000102856639 569824553 /nfs/dbraw/zinc/82/45/53/569824553.db2.gz JLYXOFGJCAQXLF-JBCNATCCSA-N 1 0 458.942 3.731 50 30 JHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000102874414 569826252 /nfs/dbraw/zinc/82/62/52/569826252.db2.gz KCGVCUMDCCDLKP-AYWGPLOBSA-N 1 0 462.525 3.693 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C ZINC000105003711 569849511 /nfs/dbraw/zinc/84/95/11/569849511.db2.gz XJZOUMRPFFKXJP-JTHBVZDNSA-N 1 0 472.651 3.837 50 30 JHEARO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000105004303 569849685 /nfs/dbraw/zinc/84/96/85/569849685.db2.gz DUWUNQGQPSPYGI-QPPBQGQZSA-N 1 0 472.651 3.835 50 30 JHEARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 ZINC000229860348 570041619 /nfs/dbraw/zinc/04/16/19/570041619.db2.gz LNZBLWBXBJLXEL-INYHIEHMSA-N 1 0 482.540 3.751 50 30 biogenic JHEARO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000230111650 570045012 /nfs/dbraw/zinc/04/50/12/570045012.db2.gz VECJETCDGFPVQP-RCZVLFRGSA-N 1 0 484.662 3.837 50 30 JHEARO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000245327934 570065498 /nfs/dbraw/zinc/06/54/98/570065498.db2.gz LSRPKSAYXIMZIB-XMSQKQJNSA-N 1 0 458.624 3.909 50 30 JHEARO C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000248204863 570076088 /nfs/dbraw/zinc/07/60/88/570076088.db2.gz AKEKEHGOZRVUMT-QSAXNBNMSA-N 1 0 496.032 3.989 50 30 JHEARO C=CCn1c[n+](C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000006184239 194419028 /nfs/dbraw/zinc/41/90/28/194419028.db2.gz WXIWRJAZCIIBMX-UHFFFAOYSA-O 1 0 484.557 3.650 50 30 JHEARO O=C(c1ccc2c(c1)OCCO2)C(C(=S)Nc1ccc(Cl)cc1)[n+]1cccc(CO)c1 ZINC000012651633 195076140 /nfs/dbraw/zinc/07/61/40/195076140.db2.gz RGSLGLAWLMRUJZ-UHFFFAOYSA-O 1 0 455.943 3.942 50 30 JHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102495522 130149677 /nfs/dbraw/zinc/14/96/77/130149677.db2.gz OHBNAECFVYJFSA-QOJBNDRUSA-N 1 0 452.942 3.588 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c(C)c1 ZINC000102499921 130153863 /nfs/dbraw/zinc/15/38/63/130153863.db2.gz HUUVFLHWLJOEBC-ZHHPLPSFSA-N 1 0 451.567 3.942 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102503051 130157305 /nfs/dbraw/zinc/15/73/05/130157305.db2.gz CLDARSSUHQVCHA-NHFXJNLRSA-N 1 0 473.913 3.630 50 30 JHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102625066 130226608 /nfs/dbraw/zinc/22/66/08/130226608.db2.gz ROWHJGLKSLBQEZ-AYWGPLOBSA-N 1 0 470.541 3.995 50 30 JHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C ZINC000102697084 130243105 /nfs/dbraw/zinc/24/31/05/130243105.db2.gz QOYWVHLILBKUPN-ZHHPLPSFSA-N 1 0 481.549 3.921 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102705452 130251185 /nfs/dbraw/zinc/25/11/85/130251185.db2.gz IUGFFMBDQJVEDG-ZHHPLPSFSA-N 1 0 482.577 3.784 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102876658 130349421 /nfs/dbraw/zinc/34/94/21/130349421.db2.gz AILSBEAJDSDZAU-AYWGPLOBSA-N 1 0 482.577 3.866 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102891834 130373370 /nfs/dbraw/zinc/37/33/70/130373370.db2.gz MWGVPGJFCQLZGJ-NXLSWJSLSA-N 1 0 482.577 3.866 50 30 JHEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305105 518299854 /nfs/dbraw/zinc/29/98/54/518299854.db2.gz JWRBQQMXXDOSDE-QFIPXVFZSA-N 1 0 483.996 3.992 50 30 JHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000012244669 519341931 /nfs/dbraw/zinc/34/19/31/519341931.db2.gz LYCMYDQQPNBPAE-GDLZYMKVSA-N 1 0 471.601 3.780 50 30 JHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009073814 520418998 /nfs/dbraw/zinc/41/89/98/520418998.db2.gz STEPKAKXBZDBLX-ZHHPLPSFSA-N 1 0 452.551 3.776 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009339555 520430354 /nfs/dbraw/zinc/43/03/54/520430354.db2.gz CPDXTLPVYXMSMI-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009073819 520431085 /nfs/dbraw/zinc/43/10/85/520431085.db2.gz STEPKAKXBZDBLX-AYWGPLOBSA-N 1 0 452.551 3.776 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009046017 520598162 /nfs/dbraw/zinc/59/81/62/520598162.db2.gz WHFHTAYBCCACGB-HOGKFDNTSA-N 1 0 467.522 3.757 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC ZINC000009045107 520650191 /nfs/dbraw/zinc/65/01/91/520650191.db2.gz SJZFSSBPFDYUAD-JBCNATCCSA-N 1 0 456.514 3.606 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000009242352 520652498 /nfs/dbraw/zinc/65/24/98/520652498.db2.gz OLWHDLHBKMAZCY-ZHHPLPSFSA-N 1 0 452.551 3.943 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1OC ZINC000019938483 520658848 /nfs/dbraw/zinc/65/88/48/520658848.db2.gz RRRWFJPPLSMIKH-CRICUBBOSA-N 1 0 494.588 3.947 50 30 JHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042477 520875424 /nfs/dbraw/zinc/87/54/24/520875424.db2.gz OVPNSBZURRHBNS-QHCPKHFHSA-N 1 0 468.550 3.633 50 30 JHEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000016753590 520897321 /nfs/dbraw/zinc/89/73/21/520897321.db2.gz ILRBCSHJWVWGAK-DEOSSOPVSA-N 1 0 480.561 3.777 50 30 JHEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000009360235 522917433 /nfs/dbraw/zinc/91/74/33/522917433.db2.gz TYKDIBIWDUZWTN-XMMPIXPASA-N 1 0 482.577 3.966 50 30 JHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000009122094 524106363 /nfs/dbraw/zinc/10/63/63/524106363.db2.gz NQVRVGZCMACTOL-HOGKFDNTSA-N 1 0 464.518 3.823 50 30 JHEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009373975 524802691 /nfs/dbraw/zinc/80/26/91/524802691.db2.gz ICKNRVTULLHQFT-QHCPKHFHSA-N 1 0 452.551 3.870 50 30 JHEARO COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020411593 524909974 /nfs/dbraw/zinc/90/99/74/524909974.db2.gz RNIKNWMWTTVFBD-QFIPXVFZSA-N 1 0 480.517 3.599 50 30 biogenic JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008738554 554640158 /nfs/dbraw/zinc/64/01/58/554640158.db2.gz OWKPIYGAJUGXBC-NRFANRHFSA-N 1 0 453.495 3.522 50 30 JHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008738555 554640175 /nfs/dbraw/zinc/64/01/75/554640175.db2.gz OWKPIYGAJUGXBC-OAQYLSRUSA-N 1 0 453.495 3.522 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1 ZINC000008818316 554702224 /nfs/dbraw/zinc/70/22/24/554702224.db2.gz MVIRPLGOHIWZDI-LFVOPCPISA-N 1 0 458.356 3.608 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000008837229 554737899 /nfs/dbraw/zinc/73/78/99/554737899.db2.gz RAWUASHXTSTKHN-HFEWCJDKSA-N 1 0 485.556 3.711 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008893298 554781907 /nfs/dbraw/zinc/78/19/07/554781907.db2.gz SEBYFHKBEAHQEN-YDJIHCHBSA-N 1 0 473.595 3.541 50 30 JHEARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000008918023 554813754 /nfs/dbraw/zinc/81/37/54/554813754.db2.gz LNZBLWBXBJLXEL-YIVIQDEBSA-N 1 0 482.540 3.751 50 30 biogenic JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000008920165 554816874 /nfs/dbraw/zinc/81/68/74/554816874.db2.gz NMUIOTJMVSQNLZ-MRJHHRETSA-N 1 0 488.968 3.739 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013553141 555493239 /nfs/dbraw/zinc/49/32/39/555493239.db2.gz JHXIAGAKJVECLI-QFIPXVFZSA-N 1 0 486.540 3.772 50 30 JHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928748 555544397 /nfs/dbraw/zinc/54/43/97/555544397.db2.gz BEFFUFMPMXJXNT-DEOSSOPVSA-N 1 0 480.561 3.717 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928897 555545202 /nfs/dbraw/zinc/54/52/02/555545202.db2.gz AJVYXXQUNINZRQ-DEOSSOPVSA-N 1 0 482.577 3.941 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019938499 555556501 /nfs/dbraw/zinc/55/65/01/555556501.db2.gz NNHVTZQDNHLSSE-VOIUYBSRSA-N 1 0 480.561 3.557 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000020065182 555625304 /nfs/dbraw/zinc/62/53/04/555625304.db2.gz FRDTVLCPPIBYMI-HSZRJFAPSA-N 1 0 452.551 3.932 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC ZINC000020133789 555658205 /nfs/dbraw/zinc/65/82/05/555658205.db2.gz RPWIECOTZXPBPX-HSZRJFAPSA-N 1 0 497.592 3.737 50 30 JHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000020192042 555692920 /nfs/dbraw/zinc/69/29/20/555692920.db2.gz KKMDENDGCDYOIN-NRFANRHFSA-N 1 0 488.968 3.896 50 30 JHEARO CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219516 555714830 /nfs/dbraw/zinc/71/48/30/555714830.db2.gz GPXOZRMSBVIKEL-HSZRJFAPSA-N 1 0 476.577 3.880 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 ZINC000020219722 555715422 /nfs/dbraw/zinc/71/54/22/555715422.db2.gz WZQRRLXZCUBREC-JOCHJYFZSA-N 1 0 467.566 3.647 50 30 JHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020230865 555721076 /nfs/dbraw/zinc/72/10/76/555721076.db2.gz FONYHMJQTDYRHC-QHCPKHFHSA-N 1 0 452.551 3.932 50 30 JHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020231597 555721671 /nfs/dbraw/zinc/72/16/71/555721671.db2.gz BAPFLDZDDKGATI-QHCPKHFHSA-N 1 0 450.535 3.790 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020310576 555769131 /nfs/dbraw/zinc/76/91/31/555769131.db2.gz XOSKYDJWVXSGHB-QHCPKHFHSA-N 1 0 498.576 3.647 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020310545 555769261 /nfs/dbraw/zinc/76/92/61/555769261.db2.gz BCURJTWILQKSBE-QHCPKHFHSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cccc(OC)c1OC ZINC000020310567 555769288 /nfs/dbraw/zinc/76/92/88/555769288.db2.gz BOMBWJAMOZBYPQ-JOCHJYFZSA-N 1 0 468.550 3.638 50 30 JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020324936 555773001 /nfs/dbraw/zinc/77/30/01/555773001.db2.gz BDRANKDWFAMYPH-VWLOTQADSA-N 1 0 493.604 3.834 50 30 JHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081304 556120256 /nfs/dbraw/zinc/12/02/56/556120256.db2.gz JVZLSKGVTIFMAO-XMMPIXPASA-N 1 0 465.594 3.990 50 30 JHEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147416 556123812 /nfs/dbraw/zinc/12/38/12/556123812.db2.gz AHOUHGZWXFSLHP-MUUNZHRXSA-N 1 0 491.588 3.526 50 30 JHEARO CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024147702 556124075 /nfs/dbraw/zinc/12/40/75/556124075.db2.gz FUUDNTXLNRYOMF-NDEPHWFRSA-N 1 0 491.588 3.526 50 30 JHEARO C[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)cc1 ZINC000013040185 556242672 /nfs/dbraw/zinc/24/26/72/556242672.db2.gz DTXKJTXHFSPGKR-INIZCTEOSA-N 1 0 463.003 3.880 50 30 JHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127363 556343563 /nfs/dbraw/zinc/34/35/63/556343563.db2.gz RONVDSPJPCMQOL-QHCPKHFHSA-N 1 0 468.550 3.720 50 30 JHEARO COc1cccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000085888673 569716516 /nfs/dbraw/zinc/71/65/16/569716516.db2.gz KBUPCJZFFJTKRF-WZWVPMSLSA-N 1 0 450.579 3.619 50 30 biogenic JHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC ZINC000100555093 569764455 /nfs/dbraw/zinc/76/44/55/569764455.db2.gz FYCNQJIOJUZSJL-AYWGPLOBSA-N 1 0 452.551 3.857 50 30 JHEARO C=CCNC(=O)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1 ZINC000037525636 569793575 /nfs/dbraw/zinc/79/35/75/569793575.db2.gz ZDNJKCCQOYCGQZ-UHFFFAOYSA-N 1 0 467.658 3.621 50 30 JHEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102866646 569825843 /nfs/dbraw/zinc/82/58/43/569825843.db2.gz KRZKVUCURGUSTC-OBVHCKHUSA-N 1 0 452.942 3.670 50 30 JHEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102870680 569825847 /nfs/dbraw/zinc/82/58/47/569825847.db2.gz XDNOKJRZZBCVLD-IYGWJSLMSA-N 1 0 473.529 3.727 50 30 JHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000102873986 569826278 /nfs/dbraw/zinc/82/62/78/569826278.db2.gz WSLFXTRVFDCZBU-KZVIGXRYSA-N 1 0 452.526 3.913 50 30 JHEARO Cc1ccc[n+](C(C(=O)c2ccc(S(C)(=O)=O)cc2)C(=S)Nc2ccc3c(c2)OCCO3)c1 ZINC000048341573 569845925 /nfs/dbraw/zinc/84/59/25/569845925.db2.gz SRXMLWHTMDOWJK-UHFFFAOYSA-O 1 0 483.591 3.508 50 30 JHEARO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245328308 570065785 /nfs/dbraw/zinc/06/57/85/570065785.db2.gz MWUGBNQHDVXGIV-XUZZJYLKSA-N 1 0 488.625 3.668 50 30 JHEARO COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/C(C)=C/c2ccccc2)OCO3)C1 ZINC000252441130 570080508 /nfs/dbraw/zinc/08/05/08/570080508.db2.gz HHCDCDHNSZJBEJ-IRQAXRFASA-N 1 0 464.538 3.942 50 30 biogenic JHEARO