smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c2ccc(C#N)cc2[n+](CC)c1/C=C/C=C1/Oc2ccc(-c3ccccc3)cc2N1CC ZINC000002566596 194162166 /nfs/dbraw/zinc/16/21/66/194162166.db2.gz YCIFRNXRGVWFOF-UHFFFAOYSA-N 1 0 461.589 6.281 50 30 JKEARO Cc1cc(C)c(NC(=[NH+]c2c(C)cc(C)cc2C)N2CCN(Cc3ccccc3)CC2)c(C)c1 ZINC000003175844 194234788 /nfs/dbraw/zinc/23/47/88/194234788.db2.gz GNDOTXISDSVYGY-UHFFFAOYSA-N 1 0 454.662 6.455 50 30 JKEARO CCOC(=O)c1cc2cc(N3CC[NH+](CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1 ZINC000003812039 194361698 /nfs/dbraw/zinc/36/16/98/194361698.db2.gz NEAYFBXORWZSFT-UHFFFAOYSA-N 1 0 470.573 5.107 50 30 JKEARO Cc1cc(C)c[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c1 ZINC000004583732 194392611 /nfs/dbraw/zinc/39/26/11/194392611.db2.gz OUOBZPSVKRRBQM-QQTULTPQSA-N 1 0 475.312 5.231 50 30 JKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430775 194444747 /nfs/dbraw/zinc/44/47/47/194444747.db2.gz PINMQSYWYPCTPM-UDFXALJUSA-N 1 0 483.450 5.783 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000102493287 130147660 /nfs/dbraw/zinc/14/76/60/130147660.db2.gz BKNOHFOJVOZCPW-NPJIAGGLSA-N 1 0 499.051 5.447 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102515635 130169047 /nfs/dbraw/zinc/16/90/47/130169047.db2.gz VSSKEZFORUIGDJ-CZNAVJSXSA-N 1 0 494.632 5.026 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102698016 130244603 /nfs/dbraw/zinc/24/46/03/130244603.db2.gz ILVRBUKVKRGZQG-UUALVTFQSA-N 1 0 492.660 5.356 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102858924 130329484 /nfs/dbraw/zinc/32/94/84/130329484.db2.gz JWAQYIKWGMKIPV-IUKMQXEJSA-N 1 0 478.633 5.146 50 30 JKEARO CCCCCCCCC(=O)N(CCC)Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1 ZINC000102995815 130442865 /nfs/dbraw/zinc/44/28/65/130442865.db2.gz UZXPXHGSXVXCPG-UHFFFAOYSA-N 1 0 499.719 5.951 50 30 JKEARO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](CCc1ccccc1)C3 ZINC000020058000 518625772 /nfs/dbraw/zinc/62/57/72/518625772.db2.gz AOMAWGUWYVBQMC-UHFFFAOYSA-N 1 0 473.667 5.716 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305287 518716272 /nfs/dbraw/zinc/71/62/72/518716272.db2.gz KFMMSYQWQCRAJZ-HSZRJFAPSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305226 518716367 /nfs/dbraw/zinc/71/63/67/518716367.db2.gz KNDCFMSEBVRSTI-HSZRJFAPSA-N 1 0 466.025 6.072 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305045 518716718 /nfs/dbraw/zinc/71/67/18/518716718.db2.gz GTBIMFHZBHRHCH-JOCHJYFZSA-N 1 0 466.025 6.072 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305643 518716883 /nfs/dbraw/zinc/71/68/83/518716883.db2.gz JXXXUSXVVSWAAX-HSZRJFAPSA-N 1 0 461.606 5.427 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301877 518724042 /nfs/dbraw/zinc/72/40/42/518724042.db2.gz GJFZVYDZAOBUJP-QHCPKHFHSA-N 1 0 484.040 6.174 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305290 518725704 /nfs/dbraw/zinc/72/57/04/518725704.db2.gz KFMMSYQWQCRAJZ-QHCPKHFHSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C ZINC000036304306 518726398 /nfs/dbraw/zinc/72/63/98/518726398.db2.gz DIFZQNXGSABVKQ-DEOSSOPVSA-N 1 0 463.622 5.767 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303604 518726533 /nfs/dbraw/zinc/72/65/33/518726533.db2.gz KFBINSFYIFYLNR-QHCPKHFHSA-N 1 0 466.025 6.166 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303716 518986559 /nfs/dbraw/zinc/98/65/59/518986559.db2.gz CETYOGVNUMBSKR-QHCPKHFHSA-N 1 0 470.013 5.400 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302401 518993774 /nfs/dbraw/zinc/99/37/74/518993774.db2.gz DXPGASFKXLVMEY-XMMPIXPASA-N 1 0 479.621 5.003 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000016701289 519021314 /nfs/dbraw/zinc/02/13/14/519021314.db2.gz GJTIFFGZAIVFIR-JOCHJYFZSA-N 1 0 489.399 5.007 50 30 JKEARO C=CCn1c(C)cc(C(=O)C(C(=S)Nc2ccc(Cl)cc2Cl)[n+]2ccccc2)c1C ZINC000003303683 519167865 /nfs/dbraw/zinc/16/78/65/519167865.db2.gz OCGZVFOKEXEOPZ-UHFFFAOYSA-O 1 0 459.422 5.936 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](CC[C@H](C)c2ccc(C)o2)CC1 ZINC000012338259 519241868 /nfs/dbraw/zinc/24/18/68/519241868.db2.gz HIMWWNVWAQCADF-IBGZPJMESA-N 1 0 485.097 6.684 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](C/C=C/c2ccco2)CC1 ZINC000015067713 519242288 /nfs/dbraw/zinc/24/22/88/519242288.db2.gz NRXDMEDCCOKEOO-XBXARRHUSA-N 1 0 455.027 5.896 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(NC(C)=O)cc2)CC1 ZINC000012190090 519243091 /nfs/dbraw/zinc/24/30/91/519243091.db2.gz XGILMXAVCWUJGN-UHFFFAOYSA-N 1 0 496.080 5.748 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc3nccnc23)CC1 ZINC000015067617 519243347 /nfs/dbraw/zinc/24/33/47/519243347.db2.gz BJXXBNZGUQPQST-UHFFFAOYSA-N 1 0 491.064 5.733 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(O)c(OC)c2)CC1 ZINC000015072665 519244318 /nfs/dbraw/zinc/24/43/18/519244318.db2.gz NRNANDVCBZNRIZ-UHFFFAOYSA-N 1 0 485.053 5.504 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036308759 519298062 /nfs/dbraw/zinc/29/80/62/519298062.db2.gz BCLGMOJOWSTMCM-MUUNZHRXSA-N 1 0 479.621 5.393 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036308789 519305211 /nfs/dbraw/zinc/30/52/11/519305211.db2.gz LZTHAGFGMONULB-SANMLTNESA-N 1 0 451.998 5.682 50 30 JKEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O ZINC000011972138 519342886 /nfs/dbraw/zinc/34/28/86/519342886.db2.gz WFLCCCIVBZDGKF-WJOKGBTCSA-N 1 0 495.623 5.105 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000012382753 519778424 /nfs/dbraw/zinc/77/84/24/519778424.db2.gz ZJVJFDIKGSVXES-JOCHJYFZSA-N 1 0 491.415 5.311 50 30 JKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000016806200 520257986 /nfs/dbraw/zinc/25/79/86/520257986.db2.gz JICWFQHVJSSBHU-SANMLTNESA-N 1 0 478.633 5.566 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020264527 520432699 /nfs/dbraw/zinc/43/26/99/520432699.db2.gz NKWODJQDRYNUBA-SANMLTNESA-N 1 0 494.632 5.184 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271380 520465326 /nfs/dbraw/zinc/46/53/26/520465326.db2.gz KAQYOAPWXKPYCA-SBXHHDGASA-N 1 0 485.024 5.282 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)cc1 ZINC000016701023 520493362 /nfs/dbraw/zinc/49/33/62/520493362.db2.gz SBCGIKXBKJUUOT-DEOSSOPVSA-N 1 0 468.663 5.927 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCC)cc1 ZINC000019923365 520493685 /nfs/dbraw/zinc/49/36/85/520493685.db2.gz CULGVMJQWWXWQH-HHHXNRCGSA-N 1 0 492.660 5.956 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 ZINC000016736904 520493925 /nfs/dbraw/zinc/49/39/25/520493925.db2.gz YDXJXZDUGYAXEA-XMMPIXPASA-N 1 0 452.595 5.459 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1F ZINC000016736912 520494125 /nfs/dbraw/zinc/49/41/25/520494125.db2.gz RMLAKZJSQJVVCE-XMMPIXPASA-N 1 0 470.585 5.598 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1 ZINC000016736902 520494546 /nfs/dbraw/zinc/49/45/46/520494546.db2.gz YDXJXZDUGYAXEA-DEOSSOPVSA-N 1 0 452.595 5.459 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OCC)cc1 ZINC000016736884 520494560 /nfs/dbraw/zinc/49/45/60/520494560.db2.gz KGFOINBJCPZACP-AREMUKBSSA-N 1 0 496.648 5.857 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009066442 520597800 /nfs/dbraw/zinc/59/78/00/520597800.db2.gz XPVMVWWSYSUKFA-AYWGPLOBSA-N 1 0 452.595 5.039 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009235397 520598842 /nfs/dbraw/zinc/59/88/42/520598842.db2.gz IHKPOEZYMISGQO-SBXHHDGASA-N 1 0 485.024 5.281 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000009271400 520598998 /nfs/dbraw/zinc/59/89/98/520598998.db2.gz SAZHZBBCFFAETQ-HOGKFDNTSA-N 1 0 491.415 5.156 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009302176 520647774 /nfs/dbraw/zinc/64/77/74/520647774.db2.gz BVLLDRUWMOXKFG-IUKMQXEJSA-N 1 0 474.601 5.494 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009123758 520650411 /nfs/dbraw/zinc/65/04/11/520650411.db2.gz CTGZMSCIJNBIOC-CJJGVWJISA-N 1 0 478.633 5.361 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009046397 520651652 /nfs/dbraw/zinc/65/16/52/520651652.db2.gz YQHLKDQNJBWEHQ-HOGKFDNTSA-N 1 0 491.415 5.074 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1 ZINC000009374982 520653472 /nfs/dbraw/zinc/65/34/72/520653472.db2.gz LXEZCXUBSFPYDC-IUKMQXEJSA-N 1 0 490.625 5.091 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000020082880 520658892 /nfs/dbraw/zinc/65/88/92/520658892.db2.gz VOOJWUASBJJFMN-HSZRJFAPSA-N 1 0 470.635 5.011 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1 ZINC000020437912 520659874 /nfs/dbraw/zinc/65/98/74/520659874.db2.gz WYDQJZOMGTYJIK-RUZDIDTESA-N 1 0 490.625 5.247 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(CC)cc2)cc1C ZINC000009008365 520860790 /nfs/dbraw/zinc/86/07/90/520860790.db2.gz TVQNKQYKJOZGKH-MHZLTWQESA-N 1 0 492.660 5.656 50 30 JKEARO CCOc1ccc(NC(=S)C(C(=O)c2ccc(Cl)s2)[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000009444887 521032831 /nfs/dbraw/zinc/03/28/31/521032831.db2.gz LRUVEUODNYSCSS-UHFFFAOYSA-O 1 0 474.071 6.436 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741547 521755332 /nfs/dbraw/zinc/75/53/32/521755332.db2.gz SLAVKBPYEFWAEH-HPEPBICTSA-N 1 0 468.553 5.018 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741548 521755402 /nfs/dbraw/zinc/75/54/02/521755402.db2.gz SLAVKBPYEFWAEH-NUKGXUILSA-N 1 0 468.553 5.018 50 30 JKEARO COc1c2c(cc3c1[C@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020411362 521890756 /nfs/dbraw/zinc/89/07/56/521890756.db2.gz COTWGGIERJHNGH-PILYFZOFSA-N 1 0 478.633 5.743 50 30 biogenic JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccccc34)c3ccccc23)cc1 ZINC000008770126 523540786 /nfs/dbraw/zinc/54/07/86/523540786.db2.gz QNSOXICMTHZKLD-FHWWYNCCSA-N 1 0 493.607 5.221 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009240071 524033779 /nfs/dbraw/zinc/03/37/79/524033779.db2.gz VYMJSXTXJCSUIY-DFXXOVSGSA-N 1 0 498.623 5.120 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009240073 524052082 /nfs/dbraw/zinc/05/20/82/524052082.db2.gz VYMJSXTXJCSUIY-TXTDGAROSA-N 1 0 498.623 5.120 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741843 524055189 /nfs/dbraw/zinc/05/51/89/524055189.db2.gz BIOJXQSCUSFAPS-MHZLTWQESA-N 1 0 496.563 5.755 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)c(C)c1 ZINC000015861785 524213370 /nfs/dbraw/zinc/21/33/70/524213370.db2.gz GCGJBBPOAFDJBO-WABZQMDPSA-N 1 0 484.713 7.166 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000033435825 524213525 /nfs/dbraw/zinc/21/35/25/524213525.db2.gz FUKWKVFHHBOLBN-COLUNPBLSA-N 1 0 464.053 6.757 50 30 JKEARO Cc1cc(C)c(C(=O)C(C(=S)Nc2cccc(Cl)c2C)[n+]2ccc(C(C)(C)C)cc2)cc1C ZINC000015911542 524217752 /nfs/dbraw/zinc/21/77/52/524217752.db2.gz NKQOPOYGZRYGAL-UHFFFAOYSA-O 1 0 480.097 7.210 50 30 JKEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000020392457 524257122 /nfs/dbraw/zinc/25/71/22/524257122.db2.gz FCAJGLXHYFSMGV-XMMPIXPASA-N 1 0 490.600 5.269 50 30 JKEARO Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=[NH+]/N(c3ccccc3)c3ccccc3)cc2)cc1 ZINC000022007843 524901159 /nfs/dbraw/zinc/90/11/59/524901159.db2.gz WCVWLLLVYFDRTB-YQCHCMBFSA-N 1 0 467.616 8.945 50 30 JKEARO Cc1cc(NC(=S)C(C(=O)c2ccc(Cl)cc2)[n+]2ccc(C(C)(C)C)cc2)ccc1Cl ZINC000009373449 525042681 /nfs/dbraw/zinc/04/26/81/525042681.db2.gz IPYQIALLICOWQA-UHFFFAOYSA-O 1 0 472.461 6.938 50 30 JKEARO COc1ccc2[nH]cc(CC[NH2+]C[C@H](O)Cn3cc(/C=C/C(=O)c4ccccc4)c4ccccc43)c2c1 ZINC000033434116 525495351 /nfs/dbraw/zinc/49/53/51/525495351.db2.gz NTTZOXUEAFJPFP-MYILAFDMSA-N 1 0 493.607 5.221 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C ZINC000009244045 526199539 /nfs/dbraw/zinc/19/95/39/526199539.db2.gz CNDYXJBLVPTKDK-JOCHJYFZSA-N 1 0 491.415 5.229 50 30 JKEARO c1[nH]c2cccc(OC[C@@H]3CO3)c2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000022521176 526392931 /nfs/dbraw/zinc/39/29/31/526392931.db2.gz QRZGZLKGADHPCU-NDEPHWFRSA-N 1 0 474.604 6.070 50 30 JKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c1CCCC2 ZINC000020358401 526533702 /nfs/dbraw/zinc/53/37/02/526533702.db2.gz ZCGCAIQNOPXGAK-UHFFFAOYSA-N 1 0 497.646 6.150 50 30 JKEARO N#Cc1nc(-c2cccc3ccccc32)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020358764 526786598 /nfs/dbraw/zinc/78/65/98/526786598.db2.gz CCHNZKUZTLYGQJ-UHFFFAOYSA-N 1 0 470.576 6.278 50 30 JKEARO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=[NH2+])Cc1ccc(C(C)(C)C)cc1 ZINC000008648852 526842195 /nfs/dbraw/zinc/84/21/95/526842195.db2.gz LAHKFRZLZXRDSD-UHFFFAOYSA-N 1 0 460.361 5.926 50 30 JKEARO O=C(C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2)Nc1ccc(Br)cc1 ZINC000015953190 527193754 /nfs/dbraw/zinc/19/37/54/527193754.db2.gz XHZFJYLRPSPLRD-UHFFFAOYSA-O 1 0 467.309 5.075 50 30 JKEARO O=C(C[n+]1ccc(CCS[C@H]2Cc3cccc4cccc2c34)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002810252 527195740 /nfs/dbraw/zinc/19/57/40/527195740.db2.gz MRSMFTOFSRMZRP-SANMLTNESA-N 1 0 455.559 5.492 50 30 JKEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000043191301 527196297 /nfs/dbraw/zinc/19/62/97/527196297.db2.gz IFMMKRCEOMQCJT-UHFFFAOYSA-O 1 0 490.505 6.111 50 30 JKEARO O=C(c1ccc(OC(F)F)cc1)C(C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1 ZINC000009403320 527588628 /nfs/dbraw/zinc/58/86/28/527588628.db2.gz VOZOISFUHJIFAS-UHFFFAOYSA-O 1 0 481.516 5.941 50 30 JKEARO O=C(c1ccc(-c2ccccc2)cc1)C(C(=S)Nc1cccc2ccccc21)[n+]1ccccc1 ZINC000009403913 527590697 /nfs/dbraw/zinc/59/06/97/527590697.db2.gz GORDEIYKOBJBOO-UHFFFAOYSA-O 1 0 459.594 6.845 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc2ccccc21 ZINC000000703207 553762496 /nfs/dbraw/zinc/76/24/96/553762496.db2.gz GWDSTERLNAOLKV-XHCCPWGMSA-N 1 0 484.596 5.083 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccccc2Br)C(C)C)cc1OC ZINC000001552220 553977937 /nfs/dbraw/zinc/97/79/37/553977937.db2.gz KXOBUGZMWSPKEA-RUZDIDTESA-N 1 0 473.455 5.838 50 30 in-vitro JKEARO C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(C(=O)NCC[NH+](CC)CC)cc1 ZINC000002677331 554280550 /nfs/dbraw/zinc/28/05/50/554280550.db2.gz PUFZTCHHGFLELP-FVDSYPCUSA-N 1 0 469.054 5.360 50 30 JKEARO CCCCCCCCCC(=O)O[C@H](C)C[N@H+](C)CC/C=C1/c2ccccc2CSc2ccccc21 ZINC000008386104 554569147 /nfs/dbraw/zinc/56/91/47/554569147.db2.gz QWHXCAADHKWWPH-GZSUAHBPSA-N 1 0 493.757 8.118 50 30 JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000008430796 554583853 /nfs/dbraw/zinc/58/38/53/554583853.db2.gz BGGSVFZYIPFEIN-KCQSEKJDSA-N 1 0 467.407 5.147 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008743388 554646015 /nfs/dbraw/zinc/64/60/15/554646015.db2.gz ZJVJFDIKGSVXES-QFIPXVFZSA-N 1 0 491.415 5.311 50 30 JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1 ZINC000008757864 554659957 /nfs/dbraw/zinc/65/99/57/554659957.db2.gz RHBCJHIWKXPQJK-ZCUZSRHZSA-N 1 0 491.635 5.829 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000008763177 554663045 /nfs/dbraw/zinc/66/30/45/554663045.db2.gz RFDKIHZDUCQJAN-HEZGKNCBSA-N 1 0 495.704 5.816 50 30 biogenic JKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+](CCCC)CCCC ZINC000008763193 554663058 /nfs/dbraw/zinc/66/30/58/554663058.db2.gz MMQVMKLJNDUXAA-OCUMJRHESA-N 1 0 471.726 7.566 50 30 biogenic JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccccc34)c3ccccc23)cc1 ZINC000008771593 554671497 /nfs/dbraw/zinc/67/14/97/554671497.db2.gz YMJMOKBABKRYJT-ZUSJUXBOSA-N 1 0 477.608 5.520 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000008816810 554698977 /nfs/dbraw/zinc/69/89/77/554698977.db2.gz CZVKMVRYYOGQGG-UHFFFAOYSA-N 1 0 453.634 5.321 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000008817207 554699832 /nfs/dbraw/zinc/69/98/32/554699832.db2.gz QDFGKJMJSOSKCV-AREMUKBSSA-N 1 0 478.633 5.402 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(CC)cc2)c(C)c1 ZINC000008817925 554701197 /nfs/dbraw/zinc/70/11/97/554701197.db2.gz KHVGDNLGTKXBNU-SANMLTNESA-N 1 0 478.633 5.266 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000008837015 554737588 /nfs/dbraw/zinc/73/75/88/554737588.db2.gz HZNPSEPOTDFAGH-ZHHPLPSFSA-N 1 0 466.965 5.240 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000008915034 554808094 /nfs/dbraw/zinc/80/80/94/554808094.db2.gz RTOUOOJGNVZDCT-DEOSSOPVSA-N 1 0 485.024 5.213 50 30 JKEARO c1ccc(SC2=CC3=N[C@@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C/C2=[NH+]\C2CCCCC2)cc1 ZINC000008965042 554839198 /nfs/dbraw/zinc/83/91/98/554839198.db2.gz DRIFNVWYJUSRAJ-UQWJVISKSA-N 1 0 483.725 8.209 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 ZINC000009007956 554861862 /nfs/dbraw/zinc/86/18/62/554861862.db2.gz IHGFHCCPADIANW-MOBKVPTQSA-N 1 0 491.415 5.156 50 30 JKEARO Cc1c(CCOC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 ZINC000009010515 554863928 /nfs/dbraw/zinc/86/39/28/554863928.db2.gz XUFGIZSDNNALQR-UHFFFAOYSA-N 1 0 466.667 5.699 50 30 JKEARO CCn1c2ccccc2c2cc([P@@+](Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000009186033 554958597 /nfs/dbraw/zinc/95/85/97/554958597.db2.gz XNLXTZQORRUPFQ-MGBGTMOVSA-N 1 0 458.610 7.602 50 30 JKEARO O=C(c1ccc(Cl)s1)C(C(=S)Nc1cccc2ccccc21)[n+]1cccc(CO)c1 ZINC000009444872 555217785 /nfs/dbraw/zinc/21/77/85/555217785.db2.gz YEVBWHHMQMSXBI-UHFFFAOYSA-O 1 0 453.996 5.385 50 30 JKEARO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+]2CCCCCC2)c1Cc1ccc(Cl)cc1 ZINC000009461165 555228677 /nfs/dbraw/zinc/22/86/77/555228677.db2.gz UDRJSGWLWUHWGX-UHFFFAOYSA-N 1 0 472.036 6.200 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000013551639 555492105 /nfs/dbraw/zinc/49/21/05/555492105.db2.gz SFSPNWUXLIZMDJ-DEOSSOPVSA-N 1 0 485.024 5.357 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013564195 555498925 /nfs/dbraw/zinc/49/89/25/555498925.db2.gz UPAVOFKNNOJCHR-MHZLTWQESA-N 1 0 484.596 5.022 50 30 JKEARO COc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1Br ZINC000019850611 555510799 /nfs/dbraw/zinc/51/07/99/555510799.db2.gz GMMZPPYWOZIPTQ-WPWMEQJKSA-N 1 0 462.391 5.179 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852665 555511882 /nfs/dbraw/zinc/51/18/82/555511882.db2.gz VXXCJOYGMXHHLP-UHFFFAOYSA-N 1 0 455.008 5.054 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000019857379 555518571 /nfs/dbraw/zinc/51/85/71/555518571.db2.gz UZPCZUDVWGEYID-UHFFFAOYSA-N 1 0 474.008 5.084 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 ZINC000019923325 555540090 /nfs/dbraw/zinc/54/00/90/555540090.db2.gz YFZSRQDNJYRCDN-VWLOTQADSA-N 1 0 463.622 5.261 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 ZINC000019923291 555540161 /nfs/dbraw/zinc/54/01/61/555540161.db2.gz DWZSUJLTRKWBCC-QHCPKHFHSA-N 1 0 454.636 5.619 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000019938347 555556195 /nfs/dbraw/zinc/55/61/95/555556195.db2.gz MVVYXORGMQAXNV-SANMLTNESA-N 1 0 478.633 5.258 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000019938557 555556807 /nfs/dbraw/zinc/55/68/07/555556807.db2.gz OWBQYRSXAHYYNC-HXUWFJFHSA-N 1 0 491.813 5.023 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000020029348 555604913 /nfs/dbraw/zinc/60/49/13/555604913.db2.gz AEEAMMQNSIVFTJ-RUZDIDTESA-N 1 0 464.606 5.011 50 30 JKEARO c1ccc(SC2=CC3=N[C@@]45CCCC[C@H]4CC4=C(CCCC4)N5C3=C/C2=[NH+]\C2CCCCC2)cc1 ZINC000013739420 555606689 /nfs/dbraw/zinc/60/66/89/555606689.db2.gz DRIFNVWYJUSRAJ-FSMHVMEYSA-N 1 0 483.725 8.209 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccccc1C(F)(F)F ZINC000013759484 555612523 /nfs/dbraw/zinc/61/25/23/555612523.db2.gz WYUWIZNWOCSQLI-UHFFFAOYSA-O 1 0 455.287 5.353 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020057145 555620375 /nfs/dbraw/zinc/62/03/75/555620375.db2.gz KHHXHZGRYKRTBY-AREMUKBSSA-N 1 0 478.633 5.517 50 30 JKEARO CCCc1cc(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000020057850 555621117 /nfs/dbraw/zinc/62/11/17/555621117.db2.gz AHTPHJQSZSSIIP-UHFFFAOYSA-N 1 0 483.619 6.204 50 30 JKEARO CCCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020057808 555621188 /nfs/dbraw/zinc/62/11/88/555621188.db2.gz LQFOFYAJMVIZLL-UHFFFAOYSA-N 1 0 485.635 6.223 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020057959 555621595 /nfs/dbraw/zinc/62/15/95/555621595.db2.gz KAWGPOAQQGHTPI-MHZLTWQESA-N 1 0 492.660 5.512 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020081069 555629811 /nfs/dbraw/zinc/62/98/11/555629811.db2.gz XMZIDHBPLVDHOT-NDEPHWFRSA-N 1 0 498.623 5.412 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020081073 555629841 /nfs/dbraw/zinc/62/98/41/555629841.db2.gz XMZIDHBPLVDHOT-MUUNZHRXSA-N 1 0 498.623 5.412 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020101099 555633830 /nfs/dbraw/zinc/63/38/30/555633830.db2.gz PMTDENKFANGCQU-SANMLTNESA-N 1 0 478.633 5.122 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)c(-c3ccsc3)c2C1 ZINC000020102113 555634573 /nfs/dbraw/zinc/63/45/73/555634573.db2.gz GHVQBVPJJJIAOE-UHFFFAOYSA-N 1 0 489.453 5.707 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000020113783 555651438 /nfs/dbraw/zinc/65/14/38/555651438.db2.gz VZJTZHOUQBRIEP-KPQZKUMQSA-N 1 0 484.684 5.708 50 30 biogenic JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000020131914 555656429 /nfs/dbraw/zinc/65/64/29/555656429.db2.gz ZWGYJUCWKVMVRP-QFIPXVFZSA-N 1 0 497.389 5.115 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020134108 555658498 /nfs/dbraw/zinc/65/84/98/555658498.db2.gz DJDDJTZOVYQQQQ-VWLOTQADSA-N 1 0 478.633 5.303 50 30 JKEARO Cc1ccc(C[NH+]2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000020149794 555665322 /nfs/dbraw/zinc/66/53/22/555665322.db2.gz STNVMMSKYJJIKP-UHFFFAOYSA-N 1 0 485.635 5.889 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020149935 555665759 /nfs/dbraw/zinc/66/57/59/555665759.db2.gz NYMFGGQWXMSEAM-RUZDIDTESA-N 1 0 460.574 5.476 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020171264 555680781 /nfs/dbraw/zinc/68/07/81/555680781.db2.gz GBXZLOJGMZLFIS-HSZRJFAPSA-N 1 0 452.595 5.196 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020172015 555681205 /nfs/dbraw/zinc/68/12/05/555681205.db2.gz ZNBWFQGHKVVQTH-QHCPKHFHSA-N 1 0 452.570 5.043 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1cccs1 ZINC000020193103 555694331 /nfs/dbraw/zinc/69/43/31/555694331.db2.gz WRRGUBLSINPTML-NRFANRHFSA-N 1 0 495.670 5.490 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 ZINC000020219389 555714105 /nfs/dbraw/zinc/71/41/05/555714105.db2.gz PSFWFAZBUMFODJ-XMMPIXPASA-N 1 0 476.573 5.060 50 30 JKEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)oc21 ZINC000020219820 555716201 /nfs/dbraw/zinc/71/62/01/555716201.db2.gz WZCMCMGEGBXIJR-DEOSSOPVSA-N 1 0 476.573 5.095 50 30 JKEARO C(#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)COC(c1ccccc1)c1ccccc1 ZINC000020227740 555718326 /nfs/dbraw/zinc/71/83/26/555718326.db2.gz OZNBWXBGUFXICF-UHFFFAOYSA-N 1 0 486.659 6.203 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020227844 555718400 /nfs/dbraw/zinc/71/84/00/555718400.db2.gz NZGOKGVDHPYTEW-QHCPKHFHSA-N 1 0 470.997 5.047 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000020229329 555719720 /nfs/dbraw/zinc/71/97/20/555719720.db2.gz FNCLJUXRLZYYNC-QFIPXVFZSA-N 1 0 491.415 5.312 50 30 JKEARO CCCc1cc(N2CC[NH+](Cc3ccc(OCC)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020230200 555720685 /nfs/dbraw/zinc/72/06/85/555720685.db2.gz CWJRPHJTAYFXLQ-UHFFFAOYSA-N 1 0 453.590 5.033 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233766 555724933 /nfs/dbraw/zinc/72/49/33/555724933.db2.gz LANNXCLQKGOTBC-HHHXNRCGSA-N 1 0 484.596 5.022 50 30 JKEARO CCn1c2ccccc2c2cc(C=NN3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)ccc21 ZINC000012464403 555981558 /nfs/dbraw/zinc/98/15/58/555981558.db2.gz WRYRYVFRBIBJBV-UHFFFAOYSA-N 1 0 470.620 6.536 50 30 JKEARO CCn1c2ccccc2c2cc([P@+](Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012584884 556082229 /nfs/dbraw/zinc/08/22/29/556082229.db2.gz KBKBAMWZCMKGTE-UMSFTDKQSA-N 1 0 472.637 7.911 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080828 556118982 /nfs/dbraw/zinc/11/89/82/556118982.db2.gz IOAMBFKMJDGRLL-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080752 556118993 /nfs/dbraw/zinc/11/89/93/556118993.db2.gz LKCWOYRRHLAPGE-AREMUKBSSA-N 1 0 478.633 5.437 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080755 556119085 /nfs/dbraw/zinc/11/90/85/556119085.db2.gz LKCWOYRRHLAPGE-SANMLTNESA-N 1 0 478.633 5.437 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080658 556119146 /nfs/dbraw/zinc/11/91/46/556119146.db2.gz NHZUUYMVPMCDAO-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024081033 556119762 /nfs/dbraw/zinc/11/97/62/556119762.db2.gz BEYXFXSZGZHEKX-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024081053 556119840 /nfs/dbraw/zinc/11/98/40/556119840.db2.gz URAYBCIFZHZRIU-AREMUKBSSA-N 1 0 492.660 5.611 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081028 556119939 /nfs/dbraw/zinc/11/99/39/556119939.db2.gz YQWWAGZEKMRZMQ-VWLOTQADSA-N 1 0 464.606 5.047 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024081136 556119948 /nfs/dbraw/zinc/11/99/48/556119948.db2.gz UTZWQEPLKWTQRQ-SANMLTNESA-N 1 0 490.644 5.387 50 30 JKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024146986 556123350 /nfs/dbraw/zinc/12/33/50/556123350.db2.gz YGLVESSIVXTXLA-XMMPIXPASA-N 1 0 485.024 5.439 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024303485 556128918 /nfs/dbraw/zinc/12/89/18/556128918.db2.gz DKSWQXKDJOVIMI-SANMLTNESA-N 1 0 476.617 5.213 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000025181982 556203319 /nfs/dbraw/zinc/20/33/19/556203319.db2.gz NLXVORNXTBBTIU-AREMUKBSSA-N 1 0 496.623 5.705 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000025181972 556203386 /nfs/dbraw/zinc/20/33/86/556203386.db2.gz NLXVORNXTBBTIU-SANMLTNESA-N 1 0 496.623 5.705 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1c(Cl)cccc1Cl ZINC000017250493 556247810 /nfs/dbraw/zinc/24/78/10/556247810.db2.gz UWMIYJUEQJDINE-UHFFFAOYSA-O 1 0 456.180 5.641 50 30 JKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1c2ccccc2cc2ccccc21 ZINC000019682282 556359736 /nfs/dbraw/zinc/35/97/36/556359736.db2.gz DHQHXUJIQCFBIF-STKMKYKTSA-N 1 0 453.589 6.715 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019707739 556361409 /nfs/dbraw/zinc/36/14/09/556361409.db2.gz MEHCSYAKAYDHLJ-UHFFFAOYSA-N 1 0 485.635 6.142 50 30 JKEARO Cc1cc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019808168 556379894 /nfs/dbraw/zinc/37/98/94/556379894.db2.gz KATHTANNKBKCCD-LJAQVGFWSA-N 1 0 492.026 6.233 50 30 JKEARO CCOc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000032946381 556561216 /nfs/dbraw/zinc/56/12/16/556561216.db2.gz TUBXDPQQELQSGA-UHFFFAOYSA-N 1 0 466.601 5.091 50 30 JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1OC ZINC000008430706 562939206 /nfs/dbraw/zinc/93/92/06/562939206.db2.gz RTSQRIZVMPEGSS-BVYAJCBJSA-N 1 0 492.660 5.530 50 30 JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000008430678 562939246 /nfs/dbraw/zinc/93/92/46/562939246.db2.gz GIOGHQHHSYLEQT-FHWWYNCCSA-N 1 0 462.634 5.521 50 30 JKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1cccc(OC)c1 ZINC000038140895 563131251 /nfs/dbraw/zinc/13/12/51/563131251.db2.gz VZAABTACONNWBS-UHFFFAOYSA-N 1 0 467.630 5.737 50 30 JKEARO C(=N/c1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)\c1c2ccccc2cc2ccccc21 ZINC000057227609 569594908 /nfs/dbraw/zinc/59/49/08/569594908.db2.gz OEERFSNVQZXWHI-GZZLJNBRSA-N 1 0 455.605 7.066 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12 ZINC000061996967 569609601 /nfs/dbraw/zinc/60/96/01/569609601.db2.gz JPGONSRADJKPOD-BBPVLXATSA-N 1 0 462.556 5.142 50 30 biogenic JKEARO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C1)CCCCC2 ZINC000062589963 569612235 /nfs/dbraw/zinc/61/22/35/569612235.db2.gz GDAGOWCFOSXGAM-SFHVURJKSA-N 1 0 493.608 5.286 50 30 JKEARO N#C[C@]1(CCC[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc2CSc2ccccc21 ZINC000033878301 569636849 /nfs/dbraw/zinc/63/68/49/569636849.db2.gz NEXZESBWFRTDNE-SSEXGKCCSA-N 1 0 494.664 5.862 50 30 JKEARO C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671757 569640952 /nfs/dbraw/zinc/64/09/52/569640952.db2.gz VLEBNTGUJFPQII-WDYNHAJCSA-N 1 0 454.614 5.602 50 30 JKEARO CC(=O)C(=NNc1ccc(N=Nc2cccc([N+](C)(C)C)c2)c(C)c1)C(=O)Nc1ccccc1 ZINC000035073793 569674233 /nfs/dbraw/zinc/67/42/33/569674233.db2.gz MZKGJNNLYIRFNN-UHFFFAOYSA-O 1 0 457.558 5.603 50 30 JKEARO CC(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671603 569706171 /nfs/dbraw/zinc/70/61/71/569706171.db2.gz KYADFQQWKXESDB-VWLOTQADSA-N 1 0 479.024 6.541 50 30 JKEARO CC[NH+](CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000035671599 569706204 /nfs/dbraw/zinc/70/62/04/569706204.db2.gz DBZLXEWUTZOQFM-XMMPIXPASA-N 1 0 467.013 6.397 50 30 JKEARO N#Cc1cccc(C[N@H+](Cc2cccn2Cc2cccc(C(F)(F)F)c2)CC2CCCCC2)c1 ZINC000035841229 569713975 /nfs/dbraw/zinc/71/39/75/569713975.db2.gz ZNGUCUNNCSIXIQ-UHFFFAOYSA-N 1 0 465.563 7.009 50 30 JKEARO S=C(NCc1ccccc1)C1(NC2=[NH+]C3(CCCCC3)C(NCc3ccccc3)=N2)CCCCC1 ZINC000096593984 569742242 /nfs/dbraw/zinc/74/22/42/569742242.db2.gz ZLAHYWBVVCLWKC-UHFFFAOYSA-N 1 0 487.717 5.657 50 30 JKEARO CCCCCCCCCCC(=O)N(C[C@@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000096922496 569743779 /nfs/dbraw/zinc/74/37/79/569743779.db2.gz VKVYHILPGZBNRY-MUUNZHRXSA-N 1 0 497.727 9.029 50 30 JKEARO CC[NH+]=C(NC(c1ccccc1)c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000100066378 569752363 /nfs/dbraw/zinc/75/23/63/569752363.db2.gz GGADJIQXUQKJLU-XMMPIXPASA-N 1 0 487.625 5.206 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301841 569759320 /nfs/dbraw/zinc/75/93/20/569759320.db2.gz MOKVHVVCMULVFC-DEOSSOPVSA-N 1 0 482.024 5.402 50 30 JKEARO O=C(C=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)c1ccc2noc(-c3ccc(F)cc3)c2c1 ZINC000100411981 569759420 /nfs/dbraw/zinc/75/94/20/569759420.db2.gz XPQVAJSXVWKJTA-BQYQJAHWSA-N 1 0 476.817 6.014 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316239 569762387 /nfs/dbraw/zinc/76/23/87/569762387.db2.gz WREKVHNGPKHFLL-XMMPIXPASA-N 1 0 463.622 5.249 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316335 569762581 /nfs/dbraw/zinc/76/25/81/569762581.db2.gz PLYVXFFSCDNFRY-XMMPIXPASA-N 1 0 461.606 5.003 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316357 569762853 /nfs/dbraw/zinc/76/28/53/569762853.db2.gz BFXSDVONWIPWTC-XMMPIXPASA-N 1 0 493.648 5.257 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316428 569763036 /nfs/dbraw/zinc/76/30/36/569763036.db2.gz JOGVVFOWUPDWMD-HSZRJFAPSA-N 1 0 463.622 5.775 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036316464 569763110 /nfs/dbraw/zinc/76/31/10/569763110.db2.gz LWXBOATZVQODAX-QFIPXVFZSA-N 1 0 467.585 5.140 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316433 569763138 /nfs/dbraw/zinc/76/31/38/569763138.db2.gz PNQDXERWEDBYMW-HSZRJFAPSA-N 1 0 479.621 5.011 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316509 569763199 /nfs/dbraw/zinc/76/31/99/569763199.db2.gz MDHSPDVVAVARNI-QHCPKHFHSA-N 1 0 451.586 5.905 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341951 569765039 /nfs/dbraw/zinc/76/50/39/569765039.db2.gz HWMRWONEGUGLAA-XMMPIXPASA-N 1 0 484.040 5.648 50 30 JKEARO CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000100670778 569766409 /nfs/dbraw/zinc/76/64/09/569766409.db2.gz WMYIQQCBINGODM-UHFFFAOYSA-O 1 0 463.727 5.469 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345814 569768180 /nfs/dbraw/zinc/76/81/80/569768180.db2.gz BVJKDPGECPFZEW-HSZRJFAPSA-N 1 0 467.585 5.140 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@H](C)CC ZINC000036345825 569768511 /nfs/dbraw/zinc/76/85/11/569768511.db2.gz BKIZMYYDSXPPMM-RDGATRHJSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345843 569768517 /nfs/dbraw/zinc/76/85/17/569768517.db2.gz OILPISZSJXKYQT-VWLOTQADSA-N 1 0 463.622 5.303 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346129 569769103 /nfs/dbraw/zinc/76/91/03/569769103.db2.gz HBPAZHVJTPBGAD-VWLOTQADSA-N 1 0 463.622 5.303 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346231 569769357 /nfs/dbraw/zinc/76/93/57/569769357.db2.gz VPZMRKFNQTUOGO-DEOSSOPVSA-N 1 0 467.585 5.134 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346641 569770290 /nfs/dbraw/zinc/77/02/90/569770290.db2.gz STDOFURREPTDOW-QHCPKHFHSA-N 1 0 471.548 5.025 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346602 569770323 /nfs/dbraw/zinc/77/03/23/569770323.db2.gz FAWQGKTYYCKDCJ-QFIPXVFZSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346601 569770344 /nfs/dbraw/zinc/77/03/44/569770344.db2.gz FAWQGKTYYCKDCJ-JOCHJYFZSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346659 569770356 /nfs/dbraw/zinc/77/03/56/569770356.db2.gz QCDHXDRCFHDRGQ-HSZRJFAPSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346801 569770755 /nfs/dbraw/zinc/77/07/55/569770755.db2.gz KIOBHJNAIRUJRL-MHZLTWQESA-N 1 0 497.639 5.754 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036346830 569770997 /nfs/dbraw/zinc/77/09/97/569770997.db2.gz BSZDZANOMNILEZ-LJAQVGFWSA-N 1 0 475.633 5.946 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036346829 569771048 /nfs/dbraw/zinc/77/10/48/569771048.db2.gz BSZDZANOMNILEZ-GDLZYMKVSA-N 1 0 475.633 5.946 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(Br)cc1)[C@H](C[NH2+]CCCCO)c1ccccc1 ZINC000101453224 569797706 /nfs/dbraw/zinc/79/77/06/569797706.db2.gz RHQMPSDQVJABDP-CLJLJLNGSA-N 1 0 476.499 6.143 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175283 569810721 /nfs/dbraw/zinc/81/07/21/569810721.db2.gz LWIWNGCPBFYCDO-SBXHHDGASA-N 1 0 485.024 5.057 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102861424 569824922 /nfs/dbraw/zinc/82/49/22/569824922.db2.gz DELVOILYONTXAL-NXLSWJSLSA-N 1 0 485.024 5.236 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102929224 569827613 /nfs/dbraw/zinc/82/76/13/569827613.db2.gz AQQAGSGPYYJROU-MOBKVPTQSA-N 1 0 491.415 5.074 50 30 JKEARO CCCCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N(C)Cc3ccccc3)CC2)CC1 ZINC000102999823 569831242 /nfs/dbraw/zinc/83/12/42/569831242.db2.gz ZSSLCQXVUXYAMV-UHFFFAOYSA-N 1 0 497.768 6.269 50 30 JKEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043191310 569838187 /nfs/dbraw/zinc/83/81/87/569838187.db2.gz NJICTDWWJQZDAJ-UHFFFAOYSA-O 1 0 490.505 6.111 50 30 JKEARO CCCCCCCCCC(=O)O[C@H](C)C[N@H+](C)CC/C=C1\c2ccccc2CSc2ccccc21 ZINC000104444047 569845760 /nfs/dbraw/zinc/84/57/60/569845760.db2.gz QWHXCAADHKWWPH-GQUZIAHASA-N 1 0 493.757 8.118 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](C)CC ZINC000105003368 569849487 /nfs/dbraw/zinc/84/94/87/569849487.db2.gz QYMFONQOIIXRFD-JJTGBXKASA-N 1 0 484.706 5.237 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@H](C)CC ZINC000105008581 569850275 /nfs/dbraw/zinc/85/02/75/569850275.db2.gz XKXQYDCZFGBMKE-HYBUGGRVSA-N 1 0 467.585 5.276 50 30 JKEARO O=C(C=Cc1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3 ZINC000107765190 569857384 /nfs/dbraw/zinc/85/73/84/569857384.db2.gz AKBIMHXZINLURB-APSNUPSMSA-N 1 0 480.587 6.257 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000169677804 569868890 /nfs/dbraw/zinc/86/88/90/569868890.db2.gz ARJWQCZCNHADFZ-XUZZJYLKSA-N 1 0 479.621 5.146 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 ZINC000217499571 569880127 /nfs/dbraw/zinc/88/01/27/569880127.db2.gz XLALVLYSXISYON-SFYPHWOPSA-N 1 0 485.668 5.701 50 30 biogenic JKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc(OCc2ccccc2)c1 ZINC000239174184 570049225 /nfs/dbraw/zinc/04/92/25/570049225.db2.gz PLYPCLDRALUXOL-UHFFFAOYSA-N 1 0 459.593 5.987 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc(C#N)cc3)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239308888 570050496 /nfs/dbraw/zinc/05/04/96/570050496.db2.gz HBKUMOPAOCIKOF-WIIJYMMWSA-N 1 0 456.997 5.683 50 30 JKEARO OC1(CC#CC[N@@+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000239433561 570052268 /nfs/dbraw/zinc/05/22/68/570052268.db2.gz XZLPSADMVMLMJD-YTWZBVJHSA-N 1 0 470.636 6.501 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245327028 570065176 /nfs/dbraw/zinc/06/51/76/570065176.db2.gz HXCHHCFKIDHCNU-JYFHCDHNSA-N 1 0 484.706 5.415 50 30 JKEARO C[NH+](C)[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1cccc(C(F)(F)F)c1 ZINC000252484002 570081657 /nfs/dbraw/zinc/08/16/57/570081657.db2.gz FLWPQUFVNAUMBV-JOCHJYFZSA-N 1 0 450.464 6.100 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000252635711 570089849 /nfs/dbraw/zinc/08/98/49/570089849.db2.gz WZTSLYRAKJXSPS-GEHGMHKESA-N 1 0 484.640 6.335 50 30 JKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]C[C@@H]4C(=O)O[C@@H]5C[C@]6(C)CCCC(=C)[C@@H]6C[C@H]45)[C@@H]3C[C@@H]12 ZINC000253390496 570095758 /nfs/dbraw/zinc/09/57/58/570095758.db2.gz XBMIBTWVMZWNPS-LURSIRBLSA-N 1 0 481.677 5.204 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499402 570101016 /nfs/dbraw/zinc/10/10/16/570101016.db2.gz GFSADSWYLWESJW-FGJOAGEDSA-N 1 0 453.667 5.862 50 30 biogenic JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)c(C)n1Cc1ccco1 ZINC000009630372 194826834 /nfs/dbraw/zinc/82/68/34/194826834.db2.gz DIAVETZGUGNJMB-UHFFFAOYSA-O 1 0 496.559 5.686 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12 ZINC000012659909 195079713 /nfs/dbraw/zinc/07/97/13/195079713.db2.gz RFDKIHZDUCQJAN-JHDVNAQOSA-N 1 0 495.704 5.816 50 30 biogenic JKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498738 130108098 /nfs/dbraw/zinc/10/80/98/130108098.db2.gz WQHKZKBIANQYSM-BLSBEMRDSA-N 1 0 464.606 5.038 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102698021 130244580 /nfs/dbraw/zinc/24/45/80/130244580.db2.gz ILVRBUKVKRGZQG-ONQGDUAMSA-N 1 0 492.660 5.356 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000102865938 130338987 /nfs/dbraw/zinc/33/89/87/130338987.db2.gz GDIYQCSQHIINRW-MOBKVPTQSA-N 1 0 491.415 5.072 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000102879983 130355147 /nfs/dbraw/zinc/35/51/47/130355147.db2.gz NNUARTLDRBRRQJ-IUKMQXEJSA-N 1 0 490.625 5.009 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1 ZINC000102926020 130397182 /nfs/dbraw/zinc/39/71/82/130397182.db2.gz BEOXZIXDNUOTFQ-IUKMQXEJSA-N 1 0 490.625 5.009 50 30 JKEARO C(#CC[NH+]1CCC(Cc2ccccc2)CC1)COCCOC(c1ccccc1)c1ccccc1 ZINC000009461479 518369280 /nfs/dbraw/zinc/36/92/80/518369280.db2.gz XCDWZWRBUUPVGX-UHFFFAOYSA-N 1 0 453.626 5.767 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+](CCCC)CCCC ZINC000009046672 518663630 /nfs/dbraw/zinc/66/36/30/518663630.db2.gz MMQVMKLJNDUXAA-AJMMAXIBSA-N 1 0 471.726 7.566 50 30 biogenic JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCc1ccccc1 ZINC000009234673 518663660 /nfs/dbraw/zinc/66/36/60/518663660.db2.gz MFEOQXMSDXDLHC-AJMMAXIBSA-N 1 0 463.662 6.496 50 30 biogenic JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305143 518715181 /nfs/dbraw/zinc/71/51/81/518715181.db2.gz LECOZSDPGJXOGI-JOCHJYFZSA-N 1 0 451.998 5.824 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306655 518715399 /nfs/dbraw/zinc/71/53/99/518715399.db2.gz JEBDXFMBQSHPGM-JOCHJYFZSA-N 1 0 451.586 5.804 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302817 518722853 /nfs/dbraw/zinc/72/28/53/518722853.db2.gz UCZWYXKNVDDJAI-QHCPKHFHSA-N 1 0 463.622 5.775 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303792 518723406 /nfs/dbraw/zinc/72/34/06/518723406.db2.gz GVKUNNYPWHTPOG-QHCPKHFHSA-N 1 0 454.014 6.166 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302386 518725260 /nfs/dbraw/zinc/72/52/60/518725260.db2.gz QYNFIQBKCPEXQF-DEOSSOPVSA-N 1 0 463.622 5.767 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308031 518725750 /nfs/dbraw/zinc/72/57/50/518725750.db2.gz JDIBEJLZBOXTCD-VWLOTQADSA-N 1 0 477.624 6.466 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1)C(C)C ZINC000036303451 518726257 /nfs/dbraw/zinc/72/62/57/518726257.db2.gz ROSIKQWVIWVRCW-QHCPKHFHSA-N 1 0 451.586 5.904 50 30 JKEARO C=CC[NH+](CC=C)CCN1CCN(c2nc(C3CCCCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000035892700 518768603 /nfs/dbraw/zinc/76/86/03/518768603.db2.gz HUYIOUGIPSGWNS-UHFFFAOYSA-N 1 0 479.738 5.414 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306672 518985574 /nfs/dbraw/zinc/98/55/74/518985574.db2.gz BCDUNJCHHCAZJM-QFIPXVFZSA-N 1 0 467.585 5.040 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000036305812 518985621 /nfs/dbraw/zinc/98/56/21/518985621.db2.gz GZDUXHFQIGTJJH-GGAORHGYSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036306172 518986258 /nfs/dbraw/zinc/98/62/58/518986258.db2.gz DNOPZCRSVHTTIJ-GMAHTHKFSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304278 518986278 /nfs/dbraw/zinc/98/62/78/518986278.db2.gz VXMRGQNLGFJHDF-QHCPKHFHSA-N 1 0 483.559 5.027 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036304470 518987292 /nfs/dbraw/zinc/98/72/92/518987292.db2.gz ARJWQCZCNHADFZ-URXFXBBRSA-N 1 0 479.621 5.146 50 30 JKEARO CC(C)(C)c1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc(C(C)(C)C)c1O ZINC000019773319 518991346 /nfs/dbraw/zinc/99/13/46/518991346.db2.gz FBKJOCAYFWVZHZ-AJBULDERSA-N 1 0 457.662 6.292 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305244 518991099 /nfs/dbraw/zinc/99/10/99/518991099.db2.gz HYTOSXIQVNXUDO-HSZRJFAPSA-N 1 0 482.024 5.308 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304281 518992950 /nfs/dbraw/zinc/99/29/50/518992950.db2.gz VXMRGQNLGFJHDF-HSZRJFAPSA-N 1 0 483.559 5.027 50 30 JKEARO CC(C)(C)c1ccc(-c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000020436800 519009823 /nfs/dbraw/zinc/00/98/23/519009823.db2.gz XNJKWVYQFFPYKM-UHFFFAOYSA-N 1 0 476.624 6.422 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016732506 519020179 /nfs/dbraw/zinc/02/01/79/519020179.db2.gz YZASAXIFMNWWTL-AREMUKBSSA-N 1 0 476.617 5.295 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000015229516 519020678 /nfs/dbraw/zinc/02/06/78/519020678.db2.gz DORPVYADSSCHFT-MHZLTWQESA-N 1 0 490.644 5.603 50 30 JKEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009043118 519058729 /nfs/dbraw/zinc/05/87/29/519058729.db2.gz FOTFACDTTFDNPJ-SBXHHDGASA-N 1 0 483.008 5.058 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 ZINC000012373600 519070520 /nfs/dbraw/zinc/07/05/20/519070520.db2.gz BCHUHYRILVWVGD-UHFFFAOYSA-N 1 0 450.970 5.191 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccco2)CC1 ZINC000014980243 519070602 /nfs/dbraw/zinc/07/06/02/519070602.db2.gz XYNSVKIQEUYIEW-HHHXNRCGSA-N 1 0 488.628 5.449 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H]1CCCO1 ZINC000036308814 519299359 /nfs/dbraw/zinc/29/93/59/519299359.db2.gz UYKMXNCWHIEUAF-RBJSKKJNSA-N 1 0 461.606 5.106 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036308775 519299422 /nfs/dbraw/zinc/29/94/22/519299422.db2.gz WPCCTMSIRBIPPB-SSEXGKCCSA-N 1 0 483.612 5.921 50 30 JKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009357593 519761922 /nfs/dbraw/zinc/76/19/22/519761922.db2.gz YPXXZJRHTMXFIW-QFIPXVFZSA-N 1 0 491.415 5.168 50 30 JKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009373742 519761955 /nfs/dbraw/zinc/76/19/55/519761955.db2.gz YPXXZJRHTMXFIW-JOCHJYFZSA-N 1 0 491.415 5.168 50 30 JKEARO CC(C)c1nc(C[N+]2(Cc3csc(C(C)C)n3)CCCN(c3ncccc3C#N)CC2)cs1 ZINC000095469477 519865218 /nfs/dbraw/zinc/86/52/18/519865218.db2.gz GHBHPHUOFUVORB-UHFFFAOYSA-N 1 0 481.715 5.540 50 30 JKEARO CCCCCCCCCCCCCCOC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000068576516 520004665 /nfs/dbraw/zinc/00/46/65/520004665.db2.gz XPIRPROBPQWQAF-UHFFFAOYSA-O 1 0 490.837 9.239 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000016729373 520324858 /nfs/dbraw/zinc/32/48/58/520324858.db2.gz KULJWYFYOXYFOZ-SANMLTNESA-N 1 0 478.633 5.402 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009065873 520430060 /nfs/dbraw/zinc/43/00/60/520430060.db2.gz ABRITPNTGWZCCJ-NXLSWJSLSA-N 1 0 485.024 5.282 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000015415778 520493917 /nfs/dbraw/zinc/49/39/17/520493917.db2.gz IFJZPBUYDKGZLR-DEOSSOPVSA-N 1 0 484.040 5.606 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 ZINC000016701026 520494017 /nfs/dbraw/zinc/49/40/17/520494017.db2.gz SBCGIKXBKJUUOT-XMMPIXPASA-N 1 0 468.663 5.927 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1 ZINC000025181862 520494908 /nfs/dbraw/zinc/49/49/08/520494908.db2.gz UCZIWIBWORFOKH-DEOSSOPVSA-N 1 0 467.585 5.091 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 ZINC000009041665 520596799 /nfs/dbraw/zinc/59/67/99/520596799.db2.gz HUHJCMBYVXEBOK-AYWGPLOBSA-N 1 0 496.991 5.248 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000008837881 520598046 /nfs/dbraw/zinc/59/80/46/520598046.db2.gz ZUDBEGNPIHNPDB-NPJIAGGLSA-N 1 0 499.051 5.626 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020327212 520602059 /nfs/dbraw/zinc/60/20/59/520602059.db2.gz QSERJCOBHXNJRK-HRFSGMKKSA-N 1 0 490.644 5.444 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020264449 520602891 /nfs/dbraw/zinc/60/28/91/520602891.db2.gz DSNHVWYDTHOVRV-VWLOTQADSA-N 1 0 478.633 5.303 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009302020 520649007 /nfs/dbraw/zinc/64/90/07/520649007.db2.gz LKLJWUOTRSPSAC-NPJIAGGLSA-N 1 0 490.600 5.328 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009244316 520650107 /nfs/dbraw/zinc/65/01/07/520650107.db2.gz PWUNWUDYDNEPHW-NXLSWJSLSA-N 1 0 485.024 5.138 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009334341 520650740 /nfs/dbraw/zinc/65/07/40/520650740.db2.gz JEWPLAGAYNIPTA-IUKMQXEJSA-N 1 0 478.633 5.065 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009334340 520651760 /nfs/dbraw/zinc/65/17/60/520651760.db2.gz JEWPLAGAYNIPTA-NPJIAGGLSA-N 1 0 478.633 5.065 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1 ZINC000009374978 520653696 /nfs/dbraw/zinc/65/36/96/520653696.db2.gz LXEZCXUBSFPYDC-NPJIAGGLSA-N 1 0 490.625 5.091 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 ZINC000020358805 520659153 /nfs/dbraw/zinc/65/91/53/520659153.db2.gz KAGISAUKIDHKHB-HHHXNRCGSA-N 1 0 484.596 5.186 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1 ZINC000020437907 520660162 /nfs/dbraw/zinc/66/01/62/520660162.db2.gz WYDQJZOMGTYJIK-VWLOTQADSA-N 1 0 490.625 5.247 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016734236 520660497 /nfs/dbraw/zinc/66/04/97/520660497.db2.gz YSESOSVZWJAQBO-VWLOTQADSA-N 1 0 490.625 5.247 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009333911 520858800 /nfs/dbraw/zinc/85/88/00/520858800.db2.gz GMFMEWOPWUVYMB-AREMUKBSSA-N 1 0 492.660 5.611 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009070358 520859035 /nfs/dbraw/zinc/85/90/35/520859035.db2.gz NTTIICDBPLZABM-RUZDIDTESA-N 1 0 482.596 5.233 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccs2)cc1C ZINC000009044655 520859694 /nfs/dbraw/zinc/85/96/94/520859694.db2.gz WDLXPBJCFGXHOP-QHCPKHFHSA-N 1 0 470.635 5.156 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1C ZINC000009071493 520860864 /nfs/dbraw/zinc/86/08/64/520860864.db2.gz SDVCAZNTNVRYER-RUZDIDTESA-N 1 0 464.606 5.094 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733447 520876099 /nfs/dbraw/zinc/87/60/99/520876099.db2.gz HYWHVAVVSKRBBC-XMMPIXPASA-N 1 0 485.024 5.221 50 30 JKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731153 520896561 /nfs/dbraw/zinc/89/65/61/520896561.db2.gz ABBJJERFDXFRMK-VWLOTQADSA-N 1 0 482.596 5.233 50 30 JKEARO CCC[N@H+](CCc1c[nH]c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc12)CC1CC1 ZINC000022654205 521671340 /nfs/dbraw/zinc/67/13/40/521671340.db2.gz BOJMCWXYLVFQBN-UHFFFAOYSA-N 1 0 467.429 5.604 50 30 JKEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000025583815 522244827 /nfs/dbraw/zinc/24/48/27/522244827.db2.gz CFOQMSXQRLVCHV-AUSIDOKSSA-N 1 0 484.547 5.484 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009233522 523370816 /nfs/dbraw/zinc/37/08/16/523370816.db2.gz WDQXUMAFXYOFRM-ZHHPLPSFSA-N 1 0 485.024 5.020 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009274483 523372013 /nfs/dbraw/zinc/37/20/13/523372013.db2.gz WDQXUMAFXYOFRM-AYWGPLOBSA-N 1 0 485.024 5.020 50 30 JKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)cc1 ZINC000015861765 523473356 /nfs/dbraw/zinc/47/33/56/523473356.db2.gz PMJWAGLWEJKLAC-YVAKIUAWSA-N 1 0 458.631 5.859 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC ZINC000003870325 523939043 /nfs/dbraw/zinc/93/90/43/523939043.db2.gz XQLWNAFCTODIRK-NDEPHWFRSA-N 1 0 484.637 5.102 50 30 investigational JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020081975 524033748 /nfs/dbraw/zinc/03/37/48/524033748.db2.gz RWPULHFGWCOLTA-AREMUKBSSA-N 1 0 478.633 5.122 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013810294 524055182 /nfs/dbraw/zinc/05/51/82/524055182.db2.gz SWWMEDRJTSODAA-IBGZPJMESA-N 1 0 467.780 5.177 50 30 JKEARO CCc1cccc(NC(=NC(=O)c2ccc(Br)cc2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000015729079 524071172 /nfs/dbraw/zinc/07/11/72/524071172.db2.gz KTQNHLGXNLJNIG-UHFFFAOYSA-N 1 0 497.481 5.570 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000015729258 524214273 /nfs/dbraw/zinc/21/42/73/524214273.db2.gz GPBUQBFZPOYKLD-JNWXKXLUSA-N 1 0 478.080 7.147 50 30 JKEARO Cc1cccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc3ccccc3c2)c1C ZINC000003321384 524528943 /nfs/dbraw/zinc/52/89/43/524528943.db2.gz VLEANQJBQHPROR-UHFFFAOYSA-O 1 0 456.547 5.703 50 30 JKEARO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020462421 524691851 /nfs/dbraw/zinc/69/18/51/524691851.db2.gz OGROXOGHRAURLW-UHFFFAOYSA-N 1 0 485.635 5.889 50 30 JKEARO Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435847 524917973 /nfs/dbraw/zinc/91/79/73/524917973.db2.gz BMGGHFQDJMAFJW-USETWSQJSA-N 1 0 475.677 5.360 50 30 JKEARO Cc1c2c(c(C[NH+]3CCCCC3)c([O-])c1C[NH+]1CCCCC1)O/C(=C\c1ccccc1F)C2=O ZINC000011865253 525932079 /nfs/dbraw/zinc/93/20/79/525932079.db2.gz NCNRLVCQPMHCRP-JLPGSUDCSA-N 1 0 464.581 5.428 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C ZINC000009244044 526198543 /nfs/dbraw/zinc/19/85/43/526198543.db2.gz CNDYXJBLVPTKDK-QFIPXVFZSA-N 1 0 491.415 5.229 50 30 JKEARO Cc1nc(-c2ccc[n+](Cc3ccc(Cl)cc3)c2)sc1C(=O)C=CNc1ccc(C)cc1 ZINC000043796810 526580507 /nfs/dbraw/zinc/58/05/07/526580507.db2.gz NMEMRGRVBLMQQB-UHFFFAOYSA-O 1 0 461.010 6.225 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(C2CCCCC2)cc1 ZINC000017248558 527194031 /nfs/dbraw/zinc/19/40/31/527194031.db2.gz JGXKHYRRLUPEMR-UHFFFAOYSA-N 1 0 454.421 6.626 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 ZINC000016956556 527194618 /nfs/dbraw/zinc/19/46/18/527194618.db2.gz BONOZTUZIIWFQU-UHFFFAOYSA-N 1 0 493.439 6.525 50 30 aggregator JKEARO O=C(c1ccccc1Br)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403331 527590739 /nfs/dbraw/zinc/59/07/39/527590739.db2.gz MWYGHPVILVQGJU-UHFFFAOYSA-O 1 0 478.338 5.389 50 30 JKEARO O=C(c1ccc(Cl)cc1Cl)C(C(=S)Nc1cccc2ccccc21)[n+]1ccccc1 ZINC000009561948 527591413 /nfs/dbraw/zinc/59/14/13/527591413.db2.gz VYUJWNDDMXWJBQ-UHFFFAOYSA-O 1 0 452.386 6.485 50 30 JKEARO O=C(/C=C\c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000033248419 527659810 /nfs/dbraw/zinc/65/98/10/527659810.db2.gz BGGSVFZYIPFEIN-VPAPRSNLSA-N 1 0 467.407 5.147 50 30 JKEARO COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000096498679 536657721 /nfs/dbraw/zinc/65/77/21/536657721.db2.gz GIOGHQHHSYLEQT-WCKUGHEZSA-N 1 0 462.634 5.521 50 30 JKEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000001578180 553979172 /nfs/dbraw/zinc/97/91/72/553979172.db2.gz RQKXRXRYARFOHM-UHFFFAOYSA-N 1 0 492.979 5.289 50 30 JKEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000002083328 554028771 /nfs/dbraw/zinc/02/87/71/554028771.db2.gz WABVHZYVDHZQIC-MUUNZHRXSA-N 1 0 472.632 7.163 50 30 JKEARO CC(C)N/C(=[NH+]/C(C)C)c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1 ZINC000002182570 554080938 /nfs/dbraw/zinc/08/09/38/554080938.db2.gz RTBKKFFAALMENS-UHFFFAOYSA-N 1 0 468.729 8.769 50 30 JKEARO C=C(C)C(=O)Nc1ccc2c3ccc(NC(=O)C(=C)C)cc3[n+](CC)c(-c3ccccc3)c2c1 ZINC000002569369 554236697 /nfs/dbraw/zinc/23/66/97/554236697.db2.gz UMMNMTSCMHDYFL-UHFFFAOYSA-O 1 0 450.562 5.997 50 30 JKEARO CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 ZINC000008214636 554564168 /nfs/dbraw/zinc/56/41/68/554564168.db2.gz NQHNLNLJPDMBFN-UHFFFAOYSA-O 1 0 483.673 6.321 50 30 investigational JKEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430790 554583914 /nfs/dbraw/zinc/58/39/14/554583914.db2.gz IPZJMNOCGXFENG-YDYPUGOESA-N 1 0 469.423 5.393 50 30 aggregator JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000008738078 554639431 /nfs/dbraw/zinc/63/94/31/554639431.db2.gz MCDLRTHJINZZBH-VWLOTQADSA-N 1 0 464.606 5.012 50 30 JKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@@H](Cc1ccccc1)c1ccco1 ZINC000008790193 554683269 /nfs/dbraw/zinc/68/32/69/554683269.db2.gz GOLCHXGJBJEBAJ-JKKYFPJOSA-N 1 0 463.618 5.113 50 30 biogenic JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000008917932 554813795 /nfs/dbraw/zinc/81/37/95/554813795.db2.gz VGITXYOIOWWGEO-IVAGLTONSA-N 1 0 478.697 6.941 50 30 biogenic JKEARO C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000008917931 554813797 /nfs/dbraw/zinc/81/37/97/554813797.db2.gz VGITXYOIOWWGEO-XKKQCYTCSA-N 1 0 478.697 6.941 50 30 biogenic JKEARO CCn1c2ccccc2c2cc([P@+](Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000009139616 554934356 /nfs/dbraw/zinc/93/43/56/554934356.db2.gz XNLXTZQORRUPFQ-XIFFEERXSA-N 1 0 458.610 7.602 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000013552493 555492681 /nfs/dbraw/zinc/49/26/81/555492681.db2.gz KQGMAZPHZJSCRN-QHCPKHFHSA-N 1 0 470.997 5.047 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1 ZINC000013598948 555529694 /nfs/dbraw/zinc/52/96/94/555529694.db2.gz KQFKTXNBFRNWSG-VWLOTQADSA-N 1 0 490.625 5.166 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1 ZINC000013598950 555529790 /nfs/dbraw/zinc/52/97/90/555529790.db2.gz KQFKTXNBFRNWSG-RUZDIDTESA-N 1 0 490.625 5.166 50 30 JKEARO C=C(C)COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000019911131 555537699 /nfs/dbraw/zinc/53/76/99/555537699.db2.gz UIVBQLCGLCOZRK-AREMUKBSSA-N 1 0 476.617 5.260 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(O)c1 ZINC000019923341 555540076 /nfs/dbraw/zinc/54/00/76/555540076.db2.gz DGBRVNRRAZLTCI-AREMUKBSSA-N 1 0 478.633 5.571 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccco1 ZINC000019923322 555540099 /nfs/dbraw/zinc/54/00/99/555540099.db2.gz WWZAQSUSFQPWJI-XMMPIXPASA-N 1 0 452.595 5.459 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000019923294 555540109 /nfs/dbraw/zinc/54/01/09/555540109.db2.gz DWZSUJLTRKWBCC-HSZRJFAPSA-N 1 0 454.636 5.619 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019923351 555540235 /nfs/dbraw/zinc/54/02/35/555540235.db2.gz LJMPVEPAUNORBX-NDEPHWFRSA-N 1 0 490.688 6.681 50 30 JKEARO CC(C)(C#CC[NH+]1CCC(Cc2ccccc2)CC1)OCCOC(c1ccccc1)c1ccccc1 ZINC000013689598 555583154 /nfs/dbraw/zinc/58/31/54/555583154.db2.gz QECLDWOPIKTWGV-UHFFFAOYSA-N 1 0 481.680 6.546 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3cccs3)c2C1 ZINC000013739175 555606456 /nfs/dbraw/zinc/60/64/56/555606456.db2.gz XEUWTQYHIYTKDA-UHFFFAOYSA-N 1 0 477.640 5.010 50 30 JKEARO OC(C#CC[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013756689 555610762 /nfs/dbraw/zinc/61/07/62/555610762.db2.gz PFRCQFQIGPVQGJ-UHFFFAOYSA-N 1 0 457.617 6.008 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccccc1 ZINC000020064976 555624845 /nfs/dbraw/zinc/62/48/45/555624845.db2.gz WSKOBACVNXFMJN-MUUNZHRXSA-N 1 0 498.623 5.494 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000020065900 555625548 /nfs/dbraw/zinc/62/55/48/555625548.db2.gz QFYDHXVWIXQEOY-RUZDIDTESA-N 1 0 482.596 5.089 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020079536 555628843 /nfs/dbraw/zinc/62/88/43/555628843.db2.gz MEBWCTJZLDGXAK-HHHXNRCGSA-N 1 0 492.660 5.512 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000020083408 555631259 /nfs/dbraw/zinc/63/12/59/555631259.db2.gz ASNINTLPAVLFNJ-RUZDIDTESA-N 1 0 499.051 5.603 50 30 JKEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@H]21 ZINC000020111564 555648266 /nfs/dbraw/zinc/64/82/66/555648266.db2.gz FICLHMZQURYKDA-YUJJRVTMSA-N 1 0 465.637 6.790 50 30 biogenic JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000020113774 555651395 /nfs/dbraw/zinc/65/13/95/555651395.db2.gz VZJTZHOUQBRIEP-AABNTIBMSA-N 1 0 484.684 5.708 50 30 biogenic JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000020149764 555665302 /nfs/dbraw/zinc/66/53/02/555665302.db2.gz ZXGZJALAQJQQMC-QFIPXVFZSA-N 1 0 497.389 5.115 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000020150025 555666054 /nfs/dbraw/zinc/66/60/54/555666054.db2.gz DURNKENLPSGENO-XMMPIXPASA-N 1 0 485.024 5.357 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020189720 555690820 /nfs/dbraw/zinc/69/08/20/555690820.db2.gz GOALMQUSTSQIMA-RUZDIDTESA-N 1 0 464.606 5.129 50 30 JKEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020192915 555693651 /nfs/dbraw/zinc/69/36/51/555693651.db2.gz UCJMBIRAHCWBID-DEOSSOPVSA-N 1 0 483.008 5.215 50 30 JKEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020192918 555693709 /nfs/dbraw/zinc/69/37/09/555693709.db2.gz UCJMBIRAHCWBID-XMMPIXPASA-N 1 0 483.008 5.215 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 ZINC000020219399 555714019 /nfs/dbraw/zinc/71/40/19/555714019.db2.gz JNXBXPAUSCQYII-HSZRJFAPSA-N 1 0 496.991 5.405 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020227846 555718311 /nfs/dbraw/zinc/71/83/11/555718311.db2.gz NZGOKGVDHPYTEW-HSZRJFAPSA-N 1 0 470.997 5.047 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231154 555721435 /nfs/dbraw/zinc/72/14/35/555721435.db2.gz MUISTFXWLOJXBS-RUZDIDTESA-N 1 0 464.606 5.094 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020233392 555724196 /nfs/dbraw/zinc/72/41/96/555724196.db2.gz MFJSCUGOIGMRIH-AREMUKBSSA-N 1 0 494.632 5.103 50 30 JKEARO C[C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1 ZINC000020241386 555736812 /nfs/dbraw/zinc/73/68/12/555736812.db2.gz BRZHXABSYVVAHO-LJHNXUKNSA-N 1 0 465.604 6.040 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020263407 555745833 /nfs/dbraw/zinc/74/58/33/555745833.db2.gz LJFDQTGTIPRAAG-RUZDIDTESA-N 1 0 478.633 5.303 50 30 JKEARO C=CCn1c(=S)n(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1-c1ccncc1 ZINC000023249109 556034899 /nfs/dbraw/zinc/03/48/99/556034899.db2.gz CZVNIOXCQAUOEX-UHFFFAOYSA-N 1 0 482.657 5.027 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000015953590 556087086 /nfs/dbraw/zinc/08/70/86/556087086.db2.gz VGITXYOIOWWGEO-CYPWOGTMSA-N 1 0 478.697 6.941 50 30 JKEARO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012628477 556092970 /nfs/dbraw/zinc/09/29/70/556092970.db2.gz MZRFXPHVZPMTEA-DENIHFKCSA-N 1 0 466.990 5.283 50 30 JKEARO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012628466 556093018 /nfs/dbraw/zinc/09/30/18/556093018.db2.gz MZRFXPHVZPMTEA-KNQAVFIVSA-N 1 0 466.990 5.283 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080614 556118757 /nfs/dbraw/zinc/11/87/57/556118757.db2.gz FTEUBGZPNAPQQT-DEOSSOPVSA-N 1 0 485.024 5.357 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080611 556118806 /nfs/dbraw/zinc/11/88/06/556118806.db2.gz FTEUBGZPNAPQQT-XMMPIXPASA-N 1 0 485.024 5.357 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080661 556119116 /nfs/dbraw/zinc/11/91/16/556119116.db2.gz NHZUUYMVPMCDAO-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024081020 556119509 /nfs/dbraw/zinc/11/95/09/556119509.db2.gz TXWPWGXDIRLFMR-SANMLTNESA-N 1 0 476.617 5.213 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080936 556119515 /nfs/dbraw/zinc/11/95/15/556119515.db2.gz XZPOMSFPDCVQKA-SANMLTNESA-N 1 0 478.633 5.437 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000024080884 556119519 /nfs/dbraw/zinc/11/95/19/556119519.db2.gz DDSMQHKXHFRXAI-RUZDIDTESA-N 1 0 464.606 5.012 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000024080876 556119550 /nfs/dbraw/zinc/11/95/50/556119550.db2.gz PNFWUTCBDKZEOR-DEOSSOPVSA-N 1 0 485.024 5.357 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081081 556119785 /nfs/dbraw/zinc/11/97/85/556119785.db2.gz LYMSCBFYFVRKRY-AREMUKBSSA-N 1 0 478.633 5.437 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081025 556119817 /nfs/dbraw/zinc/11/98/17/556119817.db2.gz YQWWAGZEKMRZMQ-RUZDIDTESA-N 1 0 464.606 5.047 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024334141 556129661 /nfs/dbraw/zinc/12/96/61/556129661.db2.gz ZFCIMVHFXLPQAC-HHHXNRCGSA-N 1 0 490.644 5.603 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000016713777 556154541 /nfs/dbraw/zinc/15/45/41/556154541.db2.gz UDLWDHGKQHDKAI-SANMLTNESA-N 1 0 492.660 5.467 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3ccc(F)cc23)c2ccccc12)c1cccs1 ZINC000016957683 556188843 /nfs/dbraw/zinc/18/88/43/556188843.db2.gz POEPJRNMVHIPAS-FNNXTJRKSA-N 1 0 487.600 5.413 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000025181290 556202979 /nfs/dbraw/zinc/20/29/79/556202979.db2.gz VRCBANIQGGVFMQ-SANMLTNESA-N 1 0 497.079 6.519 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1 ZINC000025181556 556203325 /nfs/dbraw/zinc/20/33/25/556203325.db2.gz QDLWXUWXZKTSRP-SANMLTNESA-N 1 0 496.623 5.705 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 ZINC000025181935 556203361 /nfs/dbraw/zinc/20/33/61/556203361.db2.gz ZUXWCKCUSZFMSP-VWLOTQADSA-N 1 0 482.596 5.402 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 ZINC000025181816 556203365 /nfs/dbraw/zinc/20/33/65/556203365.db2.gz YKPZXZHUUODLTM-RUZDIDTESA-N 1 0 484.587 5.835 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000025181772 556203371 /nfs/dbraw/zinc/20/33/71/556203371.db2.gz VUTGZOVFGAPHIG-VWLOTQADSA-N 1 0 484.587 5.835 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 ZINC000025181942 556203382 /nfs/dbraw/zinc/20/33/82/556203382.db2.gz ZUXWCKCUSZFMSP-RUZDIDTESA-N 1 0 482.596 5.402 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1 ZINC000025181875 556203384 /nfs/dbraw/zinc/20/33/84/556203384.db2.gz UCZIWIBWORFOKH-XMMPIXPASA-N 1 0 467.585 5.091 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1OC ZINC000025181991 556203414 /nfs/dbraw/zinc/20/34/14/556203414.db2.gz YXZZMCRFPXZRNE-SANMLTNESA-N 1 0 496.623 5.705 50 30 JKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+](CCCC)CCCC ZINC000017146915 556226439 /nfs/dbraw/zinc/22/64/39/556226439.db2.gz MMQVMKLJNDUXAA-NMARXLBESA-N 1 0 471.726 7.566 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC ZINC000025584657 556226488 /nfs/dbraw/zinc/22/64/88/556226488.db2.gz OFCOWEVKFPSOIL-GDLZYMKVSA-N 1 0 472.654 6.074 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000017251933 556248188 /nfs/dbraw/zinc/24/81/88/556248188.db2.gz JTNHWGSLNAVHGQ-UHFFFAOYSA-O 1 0 488.395 5.597 50 30 JKEARO COc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OCc1ccccc1 ZINC000019594649 556356513 /nfs/dbraw/zinc/35/65/13/556356513.db2.gz ADXJZOJSXLDMRP-NJZRLIGZSA-N 1 0 465.597 5.579 50 30 JKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccc(OCc2ccccc2)cc1 ZINC000019682244 556359823 /nfs/dbraw/zinc/35/98/23/556359823.db2.gz BWRXETOEVLDGAG-WEMUVCOSSA-N 1 0 459.593 5.987 50 30 JKEARO N#Cc1c2c(c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019707082 556361039 /nfs/dbraw/zinc/36/10/39/556361039.db2.gz ZUQANMDSSASHIJ-UHFFFAOYSA-N 1 0 483.619 5.759 50 30 JKEARO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019807856 556379333 /nfs/dbraw/zinc/37/93/33/556379333.db2.gz JECGZXXUTVXCMG-UHFFFAOYSA-N 1 0 497.646 6.308 50 30 JKEARO CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019820504 556389889 /nfs/dbraw/zinc/38/98/89/556389889.db2.gz JDSCECLJUXKCQX-UHFFFAOYSA-N 1 0 491.664 5.957 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000019830060 556397370 /nfs/dbraw/zinc/39/73/70/556397370.db2.gz ASNINTLPAVLFNJ-VWLOTQADSA-N 1 0 499.051 5.603 50 30 JKEARO C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000032623148 556452975 /nfs/dbraw/zinc/45/29/75/556452975.db2.gz XHHWWGNQOGIEPO-DEOSSOPVSA-N 1 0 480.992 5.288 50 30 JKEARO C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000032623146 556453032 /nfs/dbraw/zinc/45/30/32/556453032.db2.gz QMCGSMCWXQFTJN-XMMPIXPASA-N 1 0 480.992 5.288 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)[n+]2ccccc2)c(C)n1-c1ccc(C)cc1 ZINC000009540663 562956539 /nfs/dbraw/zinc/95/65/39/562956539.db2.gz JCMGPEQFOXHVJP-UHFFFAOYSA-O 1 0 493.027 6.533 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1 ZINC000013479229 562967407 /nfs/dbraw/zinc/96/74/07/562967407.db2.gz WJOKBOXACAQQFE-UHFFFAOYSA-O 1 0 462.545 5.711 50 30 JKEARO N#Cc1c2c(sc1Nc1nc3ccccc3nc1N1CC[NH+](Cc3ccccc3)CC1)CCCC2 ZINC000057058938 569594249 /nfs/dbraw/zinc/59/42/49/569594249.db2.gz ZCHMCIYCMCIZTA-UHFFFAOYSA-N 1 0 480.641 5.508 50 30 JKEARO C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671755 569640940 /nfs/dbraw/zinc/64/09/40/569640940.db2.gz VLEBNTGUJFPQII-VMPREFPWSA-N 1 0 454.614 5.602 50 30 JKEARO CCCCCCCCCCCC[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1 ZINC000068576526 569691339 /nfs/dbraw/zinc/69/13/39/569691339.db2.gz SQUAAOAOHYSTDH-UHFFFAOYSA-O 1 0 471.537 7.040 50 30 JKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000035671611 569706192 /nfs/dbraw/zinc/70/61/92/569706192.db2.gz RTZBJTJNSYRMJN-XMMPIXPASA-N 1 0 488.975 6.288 50 30 JKEARO CC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671601 569706233 /nfs/dbraw/zinc/70/62/33/569706233.db2.gz KYADFQQWKXESDB-RUZDIDTESA-N 1 0 479.024 6.541 50 30 JKEARO CCc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671586 569706271 /nfs/dbraw/zinc/70/62/71/569706271.db2.gz RQYMPLWQZYSLDG-XMMPIXPASA-N 1 0 464.997 5.980 50 30 JKEARO CCCCCCCCC(=O)N(C[C@@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000095671103 569728475 /nfs/dbraw/zinc/72/84/75/569728475.db2.gz QLJOKWBNPKJPNB-AREMUKBSSA-N 1 0 469.673 8.249 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)c1ccc2cc(N(C)CC[N+](C)(C)C)ccc2c1 ZINC000095696904 569728603 /nfs/dbraw/zinc/72/86/03/569728603.db2.gz DOPJEOYTUOCZDE-UHFFFAOYSA-N 1 0 481.789 8.646 50 30 JKEARO [NH3+]C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742689 569728705 /nfs/dbraw/zinc/72/87/05/569728705.db2.gz HIPPQMPKQOMYIJ-UHFFFAOYSA-N 1 0 455.242 6.810 50 30 JKEARO CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Sc3ccccc3N2C(=[NH2+])Nc2ccccc2)cc1 ZINC000096580039 569741716 /nfs/dbraw/zinc/74/17/16/569741716.db2.gz YGHHLMAXYINNPS-MUUNZHRXSA-N 1 0 497.664 7.429 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[NH+]1CCCCC1 ZINC000097951065 569747280 /nfs/dbraw/zinc/74/72/80/569747280.db2.gz QEWCYARYROQEEY-AREMUKBSSA-N 1 0 464.735 6.488 50 30 JKEARO CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000097953053 569747577 /nfs/dbraw/zinc/74/75/77/569747577.db2.gz WJDYQOAGXJLBOE-XMMPIXPASA-N 1 0 485.632 5.073 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(OCCC(C)C)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048793 569749989 /nfs/dbraw/zinc/74/99/89/569749989.db2.gz HGMJBYWICKBNLM-CONSDPRKSA-N 1 0 481.721 6.776 50 30 JKEARO [NH3+]CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100101772 569752984 /nfs/dbraw/zinc/75/29/84/569752984.db2.gz CVTWASMMVSOPEW-UHFFFAOYSA-N 1 0 477.158 5.735 50 30 JKEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301756 569759309 /nfs/dbraw/zinc/75/93/09/569759309.db2.gz MDWYCHOXGHQFPT-XMMPIXPASA-N 1 0 482.024 5.095 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316109 569762099 /nfs/dbraw/zinc/76/20/99/569762099.db2.gz GTWCTSNPFFSZGT-QFIPXVFZSA-N 1 0 469.576 5.943 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316149 569762102 /nfs/dbraw/zinc/76/21/02/569762102.db2.gz UTJNOOMQKOWKTH-NRFANRHFSA-N 1 0 455.549 5.697 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316334 569762662 /nfs/dbraw/zinc/76/26/62/569762662.db2.gz PLYVXFFSCDNFRY-DEOSSOPVSA-N 1 0 461.606 5.003 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316386 569762775 /nfs/dbraw/zinc/76/27/75/569762775.db2.gz QCISBSFIYOSABL-QHCPKHFHSA-N 1 0 479.621 5.010 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316472 569762979 /nfs/dbraw/zinc/76/29/79/569762979.db2.gz SEZOTZIIFBDAHH-JOCHJYFZSA-N 1 0 451.586 5.905 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316429 569763072 /nfs/dbraw/zinc/76/30/72/569763072.db2.gz JOGVVFOWUPDWMD-QHCPKHFHSA-N 1 0 463.622 5.775 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316432 569763088 /nfs/dbraw/zinc/76/30/88/569763088.db2.gz PNQDXERWEDBYMW-QHCPKHFHSA-N 1 0 479.621 5.011 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316514 569763230 /nfs/dbraw/zinc/76/32/30/569763230.db2.gz UOQNFICFYKFLHY-QHCPKHFHSA-N 1 0 467.585 5.142 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@H](C)CC ZINC000036342076 569765323 /nfs/dbraw/zinc/76/53/23/569765323.db2.gz XKXQYDCZFGBMKE-YKSBVNFPSA-N 1 0 467.585 5.276 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345973 569768682 /nfs/dbraw/zinc/76/86/82/569768682.db2.gz WBOWHYXDRVDKQA-QHCPKHFHSA-N 1 0 467.585 5.134 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345952 569768701 /nfs/dbraw/zinc/76/87/01/569768701.db2.gz GOBPPHLVTKYLRH-RUZDIDTESA-N 1 0 461.606 5.057 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346548 569770081 /nfs/dbraw/zinc/77/00/81/569770081.db2.gz POOGTVIKGBELFH-VWLOTQADSA-N 1 0 475.633 5.311 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346785 569770813 /nfs/dbraw/zinc/77/08/13/569770813.db2.gz PZHPEYFHLPGMEH-DEOSSOPVSA-N 1 0 463.622 5.209 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346802 569770869 /nfs/dbraw/zinc/77/08/69/569770869.db2.gz KIOBHJNAIRUJRL-HHHXNRCGSA-N 1 0 497.639 5.754 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346755 569770878 /nfs/dbraw/zinc/77/08/78/569770878.db2.gz ODXKCINEZZBMDG-HSZRJFAPSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346799 569770917 /nfs/dbraw/zinc/77/09/17/569770917.db2.gz BMSMKQLMFGHXDZ-HHHXNRCGSA-N 1 0 481.640 6.517 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(OCCCC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101464738 569798579 /nfs/dbraw/zinc/79/85/79/569798579.db2.gz ODJUKBIHLUMBFK-LOYHVIPDSA-N 1 0 467.694 6.530 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(OCCCC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101464741 569798616 /nfs/dbraw/zinc/79/86/16/569798616.db2.gz ODJUKBIHLUMBFK-IHLOFXLRSA-N 1 0 467.694 6.530 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccccc1 ZINC000102857361 569824834 /nfs/dbraw/zinc/82/48/34/569824834.db2.gz LVTPXLFZCYSBDP-DFXXOVSGSA-N 1 0 498.623 5.338 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102929223 569827547 /nfs/dbraw/zinc/82/75/47/569827547.db2.gz AQQAGSGPYYJROU-HOGKFDNTSA-N 1 0 491.415 5.074 50 30 JKEARO CCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)CC1 ZINC000102995916 569830983 /nfs/dbraw/zinc/83/09/83/569830983.db2.gz MKSYSKCMZDXNPD-NDEPHWFRSA-N 1 0 481.725 5.634 50 30 JKEARO CCCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)CC(C)C ZINC000102997798 569831087 /nfs/dbraw/zinc/83/10/87/569831087.db2.gz SFEYDTZGADXZDR-UHFFFAOYSA-N 1 0 495.756 6.058 50 30 JKEARO CCCCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000102999826 569831249 /nfs/dbraw/zinc/83/12/49/569831249.db2.gz VICHBAUKLFVRKU-UHFFFAOYSA-N 1 0 461.735 5.623 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000103129399 569833119 /nfs/dbraw/zinc/83/31/19/569833119.db2.gz HYQRZAGPFCCJDU-SBXHHDGASA-N 1 0 485.024 5.201 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000104996467 569848828 /nfs/dbraw/zinc/84/88/28/569848828.db2.gz GAOWZKHLHRPHKH-HHHXNRCGSA-N 1 0 489.660 5.316 50 30 JKEARO C=CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105001691 569849020 /nfs/dbraw/zinc/84/90/20/569849020.db2.gz ZYCFJGRYFCUHGF-AHWVRZQESA-N 1 0 493.623 5.674 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000105004520 569849837 /nfs/dbraw/zinc/84/98/37/569849837.db2.gz SCIVOUASCNXNDG-OZXSUGGESA-N 1 0 484.706 5.237 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@@H](C)CC ZINC000169679550 569869860 /nfs/dbraw/zinc/86/98/60/569869860.db2.gz BKIZMYYDSXPPMM-WIOPSUGQSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](C)CC ZINC000169680263 569870314 /nfs/dbraw/zinc/87/03/14/569870314.db2.gz QFMIYLVAGWCURM-XTJBDQBJSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169680286 569870351 /nfs/dbraw/zinc/87/03/51/569870351.db2.gz GZDUXHFQIGTJJH-JTHBVZDNSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000169680657 569870657 /nfs/dbraw/zinc/87/06/57/569870657.db2.gz WNFKEFDJZWTUIK-XUZZJYLKSA-N 1 0 479.621 5.146 50 30 JKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1c2ccccc2cc2ccccc21 ZINC000239038491 570048634 /nfs/dbraw/zinc/04/86/34/570048634.db2.gz DHQHXUJIQCFBIF-UHFFFAOYSA-N 1 0 453.589 6.715 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc(C#N)cc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239308887 570050530 /nfs/dbraw/zinc/05/05/30/570050530.db2.gz HBKUMOPAOCIKOF-HCWRMBROSA-N 1 0 456.997 5.683 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239377984 570051342 /nfs/dbraw/zinc/05/13/42/570051342.db2.gz OIYSDAXUGPPGTE-NEEWURRISA-N 1 0 459.997 5.494 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](C)CC ZINC000245328316 570065763 /nfs/dbraw/zinc/06/57/63/570065763.db2.gz NAERJJCOOBLMFX-JLRUASKGSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245329662 570066635 /nfs/dbraw/zinc/06/66/35/570066635.db2.gz VGKSYHKCHZTQLB-RCZVLFRGSA-N 1 0 488.669 5.067 50 30 JKEARO COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000247636537 570068626 /nfs/dbraw/zinc/06/86/26/570068626.db2.gz DVCAFCGULOZKGX-PZZZBDDNSA-N 1 0 490.620 5.199 50 30 biogenic JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 ZINC000252695263 570095079 /nfs/dbraw/zinc/09/50/79/570095079.db2.gz XLALVLYSXISYON-XXJIKNKLSA-N 1 0 485.668 5.701 50 30 biogenic JKEARO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@H]6C[C@H]45)[C@H]3C[C@@H]12 ZINC000253390488 570095738 /nfs/dbraw/zinc/09/57/38/570095738.db2.gz XBMIBTWVMZWNPS-ADBXBMRHSA-N 1 0 481.677 5.204 50 30 biogenic JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000253487994 570099995 /nfs/dbraw/zinc/09/99/95/570099995.db2.gz VGITXYOIOWWGEO-CPBNMZIRSA-N 1 0 478.697 6.941 50 30 JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000254399266 570105665 /nfs/dbraw/zinc/10/56/65/570105665.db2.gz SKYIWOGZYIRINV-ITBSFYMTSA-N 1 0 483.737 6.578 50 30 JKEARO C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000498050521 717182947 /nfs/dbraw/zinc/18/29/47/717182947.db2.gz KHTGOHDIOFYLDP-PJZOPOPDSA-N 1 0 483.554 5.907 50 30 JKEARO CC1(C)CNC(N=NC(C=Cc2ccc(C(F)(F)F)cc2)=CCc2ccc(C(F)(F)F)cc2)=[NH+]C1 ZINC000004098975 194377204 /nfs/dbraw/zinc/37/72/04/194377204.db2.gz IQVNEKKDSLOHHK-FNCQTZNRSA-N 1 0 494.483 6.382 50 30 in-vitro JKEARO Cc1cc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000004583730 194392660 /nfs/dbraw/zinc/39/26/60/194392660.db2.gz JUOAABKWNDKMSL-QQTULTPQSA-N 1 0 475.312 5.231 50 30 JKEARO CCCCCCCCCCCCCCCCCCNc1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000008383674 194438002 /nfs/dbraw/zinc/43/80/02/194438002.db2.gz STAVQBVBGKNPIW-UHFFFAOYSA-O 1 0 463.774 9.355 50 30 JKEARO C=CCn1c(C)cc(C(=O)C(C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C ZINC000009630373 194826888 /nfs/dbraw/zinc/82/68/88/194826888.db2.gz IETRANXYNRVWBX-UHFFFAOYSA-O 1 0 499.607 5.297 50 30 JKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCc1ccccc1 ZINC000012660376 195080302 /nfs/dbraw/zinc/08/03/02/195080302.db2.gz MFEOQXMSDXDLHC-OCUMJRHESA-N 1 0 463.662 6.496 50 30 biogenic JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1)C1CCCCC1 ZINC000036207935 128299776 /nfs/dbraw/zinc/29/97/76/128299776.db2.gz SPBGIWYILZOSJD-FQEVSTJZSA-N 1 0 488.053 5.003 50 30 JKEARO C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC ZINC000059044832 195387267 /nfs/dbraw/zinc/38/72/67/195387267.db2.gz GWLHRDJCZUKAAL-UHFFFAOYSA-N 1 0 452.788 8.614 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12 ZINC000059410287 195399111 /nfs/dbraw/zinc/39/91/11/195399111.db2.gz JPGONSRADJKPOD-FYEJASGKSA-N 1 0 462.556 5.142 50 30 biogenic JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C[C@@H]12 ZINC000059415258 195399546 /nfs/dbraw/zinc/39/95/46/195399546.db2.gz PQXKKJUUOLVXHQ-CVLVFTNCSA-N 1 0 463.449 5.430 50 30 biogenic JKEARO O=C(/C=C\c1cn(C[C@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000096498661 130108034 /nfs/dbraw/zinc/10/80/34/130108034.db2.gz QZQFSLDSRMMLOQ-LKAWRWRFSA-N 1 0 481.434 5.537 50 30 JKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498744 130108558 /nfs/dbraw/zinc/10/85/58/130108558.db2.gz QUKZYSBDYQNCPH-RIMHDXITSA-N 1 0 492.660 5.818 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000102491476 130145737 /nfs/dbraw/zinc/14/57/37/130145737.db2.gz FBURRNZAZGAXKX-CJJGVWJISA-N 1 0 478.633 5.110 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000102711203 130257688 /nfs/dbraw/zinc/25/76/88/130257688.db2.gz HAWZQJVJDQQZFW-TXTDGAROSA-N 1 0 498.623 5.338 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102861894 130332669 /nfs/dbraw/zinc/33/26/69/130332669.db2.gz WOVKHPYWMVMALW-IUKMQXEJSA-N 1 0 499.051 5.591 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000102880507 130356419 /nfs/dbraw/zinc/35/64/19/130356419.db2.gz OLGRODOQEWVWEG-UUALVTFQSA-N 1 0 492.660 5.500 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C ZINC000102892528 130374922 /nfs/dbraw/zinc/37/49/22/130374922.db2.gz YGXKPDCMHBADGX-MOBKVPTQSA-N 1 0 491.415 5.072 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102893604 130375340 /nfs/dbraw/zinc/37/53/40/130375340.db2.gz ADEYCQNKPYPMAD-DFXXOVSGSA-N 1 0 498.623 5.120 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1 ZINC000102926023 130397128 /nfs/dbraw/zinc/39/71/28/130397128.db2.gz BEOXZIXDNUOTFQ-NPJIAGGLSA-N 1 0 490.625 5.009 50 30 JKEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[N@H+](C)[C@H](C)c2cc(-c3ccccc3)n[nH]2)c1=O ZINC000014999828 518653256 /nfs/dbraw/zinc/65/32/56/518653256.db2.gz UKIOPFKFEBOJME-GOSISDBHSA-N 1 0 479.049 6.059 50 30 JKEARO C=CCCC(=O)N1CCCC[C@H]1CCOc1cccc(C[N@@H+](C)Cc2cccc3cccnc32)c1 ZINC000011983252 518692172 /nfs/dbraw/zinc/69/21/72/518692172.db2.gz TZCPNVRITXTUHU-MHZLTWQESA-N 1 0 471.645 5.983 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302383 518714950 /nfs/dbraw/zinc/71/49/50/518714950.db2.gz QYNFIQBKCPEXQF-XMMPIXPASA-N 1 0 463.622 5.767 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303601 518715456 /nfs/dbraw/zinc/71/54/56/518715456.db2.gz KFBINSFYIFYLNR-HSZRJFAPSA-N 1 0 466.025 6.166 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036301904 518715558 /nfs/dbraw/zinc/71/55/58/518715558.db2.gz WJNQYZFSYPFBMA-XMMPIXPASA-N 1 0 466.025 6.166 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036309240 518723609 /nfs/dbraw/zinc/72/36/09/518723609.db2.gz HXCHHCFKIDHCNU-OZXSUGGESA-N 1 0 484.706 5.415 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306658 518726697 /nfs/dbraw/zinc/72/66/97/518726697.db2.gz JEBDXFMBQSHPGM-QFIPXVFZSA-N 1 0 451.586 5.804 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307946 518726717 /nfs/dbraw/zinc/72/67/17/518726717.db2.gz ONYHDSBRAOCGCY-DEOSSOPVSA-N 1 0 477.624 6.466 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302398 518986085 /nfs/dbraw/zinc/98/60/85/518986085.db2.gz DXPGASFKXLVMEY-DEOSSOPVSA-N 1 0 479.621 5.003 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303984 518987379 /nfs/dbraw/zinc/98/73/79/518987379.db2.gz BXFDMUOLXRGXQM-QHCPKHFHSA-N 1 0 485.575 5.273 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346517 518988092 /nfs/dbraw/zinc/98/80/92/518988092.db2.gz QKZGDDYURGXCSF-DEOSSOPVSA-N 1 0 463.622 5.309 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302651 518988759 /nfs/dbraw/zinc/98/87/59/518988759.db2.gz AKYRSDNBKQRYKR-DEOSSOPVSA-N 1 0 491.632 5.011 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301844 518992913 /nfs/dbraw/zinc/99/29/13/518992913.db2.gz MOKVHVVCMULVFC-XMMPIXPASA-N 1 0 482.024 5.402 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306674 518993146 /nfs/dbraw/zinc/99/31/46/518993146.db2.gz BCDUNJCHHCAZJM-JOCHJYFZSA-N 1 0 467.585 5.040 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305009 518993914 /nfs/dbraw/zinc/99/39/14/518993914.db2.gz JYVBMJRQCJGXDN-OAQYLSRUSA-N 1 0 467.997 5.061 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1)C1CCCCC1 ZINC000036207934 518996759 /nfs/dbraw/zinc/99/67/59/518996759.db2.gz SPBGIWYILZOSJD-HXUWFJFHSA-N 1 0 488.053 5.003 50 30 JKEARO CC(C)(C)c1ccc(C(=O)C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1 ZINC000009561905 519013110 /nfs/dbraw/zinc/01/31/10/519013110.db2.gz HIWFULKOLGFAMV-UHFFFAOYSA-O 1 0 471.618 6.637 50 30 JKEARO CC(C)(C)c1ccc(C(=O)C(C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 ZINC000009561904 519013163 /nfs/dbraw/zinc/01/31/63/519013163.db2.gz YKHDYDZTACGPBH-UHFFFAOYSA-O 1 0 455.550 5.924 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024081139 519018868 /nfs/dbraw/zinc/01/88/68/519018868.db2.gz UTZWQEPLKWTQRQ-AREMUKBSSA-N 1 0 490.644 5.387 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016732503 519021222 /nfs/dbraw/zinc/02/12/22/519021222.db2.gz YZASAXIFMNWWTL-SANMLTNESA-N 1 0 476.617 5.295 50 30 JKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020233000 519047171 /nfs/dbraw/zinc/04/71/71/519047171.db2.gz GTCOUZPCUDTQRX-DEOSSOPVSA-N 1 0 483.008 5.215 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000014964589 519243376 /nfs/dbraw/zinc/24/33/76/519243376.db2.gz GPHXTQXMTKJYSG-UHFFFAOYSA-N 1 0 469.054 5.798 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc3ncccc3c2)CC1 ZINC000014885234 519243905 /nfs/dbraw/zinc/24/39/05/519243905.db2.gz HJHMFFZXGIPBFR-UHFFFAOYSA-N 1 0 490.076 6.338 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(O)c(OCC)c2)CC1 ZINC000015007370 519244156 /nfs/dbraw/zinc/24/41/56/519244156.db2.gz QOLBHKOIFCDZQD-UHFFFAOYSA-N 1 0 499.080 5.894 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)cc2OC)CC1 ZINC000011788576 519244199 /nfs/dbraw/zinc/24/41/99/519244199.db2.gz FGASAEXBYQUQTF-UHFFFAOYSA-N 1 0 499.080 5.807 50 30 JKEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O ZINC000011972133 519340298 /nfs/dbraw/zinc/34/02/98/519340298.db2.gz WFLCCCIVBZDGKF-HKBQPEDESA-N 1 0 495.623 5.105 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000009339995 520317866 /nfs/dbraw/zinc/31/78/66/520317866.db2.gz IPZHQZVPQOVUIK-CJJGVWJISA-N 1 0 494.632 5.028 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009270905 520328261 /nfs/dbraw/zinc/32/82/61/520328261.db2.gz ABJAONFWQGSMTA-AREMUKBSSA-N 1 0 494.632 5.183 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229368 520432198 /nfs/dbraw/zinc/43/21/98/520432198.db2.gz WSLSDGWKCUGIBB-DEOSSOPVSA-N 1 0 485.024 5.439 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000025181459 520493420 /nfs/dbraw/zinc/49/34/20/520493420.db2.gz HEDLDELDULIUDI-RUZDIDTESA-N 1 0 499.051 5.916 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000019923316 520493981 /nfs/dbraw/zinc/49/39/81/520493981.db2.gz OLYPQKFJCYKLQL-XMMPIXPASA-N 1 0 468.663 5.927 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1 ZINC000016736890 520494176 /nfs/dbraw/zinc/49/41/76/520494176.db2.gz OWBNKLKDRZONGK-VWLOTQADSA-N 1 0 482.621 5.467 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1F ZINC000016736910 520495021 /nfs/dbraw/zinc/49/50/21/520495021.db2.gz RMLAKZJSQJVVCE-DEOSSOPVSA-N 1 0 470.585 5.598 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000008905415 520596658 /nfs/dbraw/zinc/59/66/58/520596658.db2.gz DANZQGMJKHVWJH-AYWGPLOBSA-N 1 0 496.991 5.248 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000009186736 520598763 /nfs/dbraw/zinc/59/87/63/520598763.db2.gz GSSMVYIYEMDBRC-ZHHPLPSFSA-N 1 0 466.965 5.240 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000016319543 520602263 /nfs/dbraw/zinc/60/22/63/520602263.db2.gz UVDHFKGUBCQQDW-QFIPXVFZSA-N 1 0 469.651 5.194 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020503057 520602492 /nfs/dbraw/zinc/60/24/92/520602492.db2.gz OVEQMPUXGHLQPQ-QFIPXVFZSA-N 1 0 483.678 5.368 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020134450 520602908 /nfs/dbraw/zinc/60/29/08/520602908.db2.gz AEXBIXAVTNXNKR-RUZDIDTESA-N 1 0 464.606 5.129 50 30 JKEARO CCN(CC[NH+](CC)CC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000023443286 520640804 /nfs/dbraw/zinc/64/08/04/520640804.db2.gz RVRRGBSPOCHQLH-UHFFFAOYSA-N 1 0 484.688 5.950 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009302021 520649290 /nfs/dbraw/zinc/64/92/90/520649290.db2.gz LKLJWUOTRSPSAC-IUKMQXEJSA-N 1 0 490.600 5.328 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009271201 520651267 /nfs/dbraw/zinc/65/12/67/520651267.db2.gz RSCNAEDGYRAPSE-CJJGVWJISA-N 1 0 494.632 5.025 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016734239 520660853 /nfs/dbraw/zinc/66/08/53/520660853.db2.gz YSESOSVZWJAQBO-RUZDIDTESA-N 1 0 490.625 5.247 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000009240663 520857125 /nfs/dbraw/zinc/85/71/25/520857125.db2.gz WWMIGQOSIFLDNK-VWLOTQADSA-N 1 0 464.606 5.012 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000016701135 520873214 /nfs/dbraw/zinc/87/32/14/520873214.db2.gz VLPPRUNFDLEPSY-JOCHJYFZSA-N 1 0 491.415 5.231 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000016701138 520873260 /nfs/dbraw/zinc/87/32/60/520873260.db2.gz VLPPRUNFDLEPSY-QFIPXVFZSA-N 1 0 491.415 5.231 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009046629 520874844 /nfs/dbraw/zinc/87/48/44/520874844.db2.gz SRQXRACHNNXIKN-HSZRJFAPSA-N 1 0 485.024 5.176 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733450 520875471 /nfs/dbraw/zinc/87/54/71/520875471.db2.gz HYWHVAVVSKRBBC-DEOSSOPVSA-N 1 0 485.024 5.221 50 30 JKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016734154 520895372 /nfs/dbraw/zinc/89/53/72/520895372.db2.gz SOCANDQCEKORDD-HSZRJFAPSA-N 1 0 470.997 5.049 50 30 JKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430685 521648277 /nfs/dbraw/zinc/64/82/77/521648277.db2.gz WQHKZKBIANQYSM-BWSGXRDBSA-N 1 0 464.606 5.038 50 30 JKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000015729256 523471917 /nfs/dbraw/zinc/47/19/17/523471917.db2.gz NDMPEAOADPEQCJ-YVAKIUAWSA-N 1 0 466.025 6.230 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC ZINC000003812915 523940772 /nfs/dbraw/zinc/94/07/72/523940772.db2.gz XQLWNAFCTODIRK-MUUNZHRXSA-N 1 0 484.637 5.102 50 30 investigational JKEARO CN(C)/C=[NH+]/c1c(C#N)s/c(=N/C(=N/c2ccccc2)c2ccccc2)n1Cc1ccccc1 ZINC000010212904 523969169 /nfs/dbraw/zinc/96/91/69/523969169.db2.gz WGYXBVBVWVRFBN-CHFSMIKYSA-N 1 0 464.598 5.370 50 30 JKEARO CCc1cccc(CC)c1NC(=S)C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403305 524067467 /nfs/dbraw/zinc/06/74/67/524067467.db2.gz CZUBKUAZRMHPSQ-UHFFFAOYSA-O 1 0 455.550 5.751 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000015729259 524213195 /nfs/dbraw/zinc/21/31/95/524213195.db2.gz GPBUQBFZPOYKLD-DJDJECJDSA-N 1 0 478.080 7.147 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000033435824 524214294 /nfs/dbraw/zinc/21/42/94/524214294.db2.gz FUKWKVFHHBOLBN-PLBDZPIRSA-N 1 0 464.053 6.757 50 30 JKEARO Cc1cccc(NC(=NC(=O)c2cccc(Br)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000015729129 524529866 /nfs/dbraw/zinc/52/98/66/524529866.db2.gz ATYNOJFNRPOTJX-UHFFFAOYSA-N 1 0 483.454 5.316 50 30 JKEARO Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435846 524919342 /nfs/dbraw/zinc/91/93/42/524919342.db2.gz BMGGHFQDJMAFJW-QDHXDVMYSA-N 1 0 475.677 5.360 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000009174698 525374754 /nfs/dbraw/zinc/37/47/54/525374754.db2.gz LAIIPZGWYCPXSI-HHHXNRCGSA-N 1 0 484.596 5.104 50 30 JKEARO COc1ccc2[nH]cc(CC[NH2+]C[C@@H](O)Cn3cc(/C=C/C(=O)c4ccccc4)c4ccccc43)c2c1 ZINC000033434114 525493605 /nfs/dbraw/zinc/49/36/05/525493605.db2.gz NTTZOXUEAFJPFP-IGQYLQMFSA-N 1 0 493.607 5.221 50 30 JKEARO Cc1c(CCOC(=O)C(c2ccccc2)c2ccccc2)sc[n+]1CC(=O)c1ccccc1 ZINC000015906002 525702905 /nfs/dbraw/zinc/70/29/05/525702905.db2.gz PBXDNUDBNCRBKZ-UHFFFAOYSA-N 1 0 456.587 5.145 50 30 JKEARO Cc1c2c(c(C[NH+]3CCC(C)CC3)c([O-])c1C[NH+]1CCC(C)CC1)O/C(=C\c1ccccc1F)C2=O ZINC000011865259 525932599 /nfs/dbraw/zinc/93/25/99/525932599.db2.gz GJLHOWGUOIFAQA-QQXSKIMKSA-N 1 0 492.635 5.920 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020101697 525985895 /nfs/dbraw/zinc/98/58/95/525985895.db2.gz BUHOPOQQEWYHSB-NDEPHWFRSA-N 1 0 498.623 5.412 50 30 JKEARO CSc1nn(-c2ccccc2)cc1C(=O)ON=C1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000008648536 526223826 /nfs/dbraw/zinc/22/38/26/526223826.db2.gz CJWDPWYLYZVGBL-ZRZAMGCNSA-N 1 0 460.603 5.324 50 30 JKEARO Cc1ccc(C(C)C)c(OCc2nn3c([n+]2CC(=O)c2ccc(OC(F)F)cc2)CCCCC3)c1 ZINC000002597890 526248626 /nfs/dbraw/zinc/24/86/26/526248626.db2.gz JSRWEFHJQOTPLP-UHFFFAOYSA-N 1 0 484.567 5.392 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Br)cc1 ZINC000008765894 527194068 /nfs/dbraw/zinc/19/40/68/527194068.db2.gz GGNHXXMZBFZYML-UHFFFAOYSA-N 1 0 451.171 5.341 50 30 JKEARO O=C(C[n+]1cccc2ccccc21)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000043191287 527195986 /nfs/dbraw/zinc/19/59/86/527195986.db2.gz MOSWHDMUIZTVMW-UHFFFAOYSA-O 1 0 450.440 5.673 50 30 JKEARO O=C(c1ccc(Cl)c(Cl)c1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009561951 527589717 /nfs/dbraw/zinc/58/97/17/527589717.db2.gz YJEICDLPLLEDJR-UHFFFAOYSA-O 1 0 468.332 5.933 50 30 JKEARO O=C(c1ccc(OC(F)F)cc1)C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1 ZINC000009491673 527591483 /nfs/dbraw/zinc/59/14/83/527591483.db2.gz LDFKYXFRARNPAG-UHFFFAOYSA-O 1 0 497.465 5.138 50 30 JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1ccccc1 ZINC000008771583 527646911 /nfs/dbraw/zinc/64/69/11/527646911.db2.gz UEBFAQRPQMPMAJ-LECGRMGRSA-N 1 0 463.581 5.212 50 30 JKEARO COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000096498681 536658510 /nfs/dbraw/zinc/65/85/10/536658510.db2.gz GIOGHQHHSYLEQT-LGQLLILUSA-N 1 0 462.634 5.521 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc21 ZINC000000682390 553754339 /nfs/dbraw/zinc/75/43/39/553754339.db2.gz RDNYIXWOKCOROQ-PPMKPHKFSA-N 1 0 472.585 5.437 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc2ccccc21 ZINC000000703209 553762357 /nfs/dbraw/zinc/76/23/57/553762357.db2.gz GWDSTERLNAOLKV-UZTOHYMASA-N 1 0 484.596 5.083 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000003147011 554427727 /nfs/dbraw/zinc/42/77/27/554427727.db2.gz NAQJXLPSNGAHHM-WEUIACGGSA-N 1 0 462.977 5.691 50 30 JKEARO CN(C)c1ccc(C=Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[o+]3)cc2)cc1 ZINC000004551915 554478360 /nfs/dbraw/zinc/47/83/60/554478360.db2.gz SGCXBSVGZNEIJT-UHFFFAOYSA-N 1 0 454.593 5.496 50 30 JKEARO C=C1[NH+]=C(SCc2ccc(C#N)cc2)N[C@@H](c2c(OC)ccc3ccccc32)C1C(=O)OCC ZINC000008451629 554597614 /nfs/dbraw/zinc/59/76/14/554597614.db2.gz PGWOEBFMFKSYCL-RUZDIDTESA-N 1 0 471.582 5.491 50 30 JKEARO C=C1[NH+]=C(SCc2ccc(C#N)cc2)N[C@H](c2c(OC)ccc3ccccc32)C1C(=O)OCC ZINC000008451627 554597654 /nfs/dbraw/zinc/59/76/54/554597654.db2.gz PGWOEBFMFKSYCL-VWLOTQADSA-N 1 0 471.582 5.491 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738215 554639831 /nfs/dbraw/zinc/63/98/31/554639831.db2.gz ICNLDIIBEWGKKU-WOOAAIBNSA-N 1 0 467.780 5.020 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000008763176 554663081 /nfs/dbraw/zinc/66/30/81/554663081.db2.gz RFDKIHZDUCQJAN-OGVMMJPESA-N 1 0 495.704 5.816 50 30 biogenic JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000008817206 554699886 /nfs/dbraw/zinc/69/98/86/554699886.db2.gz QDFGKJMJSOSKCV-SANMLTNESA-N 1 0 478.633 5.402 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008837769 554738894 /nfs/dbraw/zinc/73/88/94/554738894.db2.gz SEHXATZYVUEBFE-DEOSSOPVSA-N 1 0 485.024 5.213 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008837770 554739078 /nfs/dbraw/zinc/73/90/78/554739078.db2.gz SEHXATZYVUEBFE-XMMPIXPASA-N 1 0 485.024 5.213 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000008899093 554789791 /nfs/dbraw/zinc/78/97/91/554789791.db2.gz HZNPSEPOTDFAGH-AYWGPLOBSA-N 1 0 466.965 5.240 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000008905268 554799716 /nfs/dbraw/zinc/79/97/16/554799716.db2.gz MTVMXVGRSIYPND-AREMUKBSSA-N 1 0 478.633 5.266 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008905499 554799971 /nfs/dbraw/zinc/79/99/71/554799971.db2.gz ILRLFVPBUFNHGU-HSZRJFAPSA-N 1 0 470.997 5.002 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000008914805 554807859 /nfs/dbraw/zinc/80/78/59/554807859.db2.gz RTOUOOJGNVZDCT-XMMPIXPASA-N 1 0 485.024 5.213 50 30 JKEARO Cc1ccc([C@H](CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1 ZINC000008918118 554814138 /nfs/dbraw/zinc/81/41/38/554814138.db2.gz AVLGIVLUSURHOE-SUBIIBBXSA-N 1 0 463.618 5.227 50 30 biogenic JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000008921167 554817919 /nfs/dbraw/zinc/81/79/19/554817919.db2.gz QNIIMUJJKMATJQ-NXLSWJSLSA-N 1 0 460.574 5.104 50 30 JKEARO CC(=[NH+]C1CC(C)(C)[NH2+]C(C)(C)C1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000008973217 554844582 /nfs/dbraw/zinc/84/45/82/554844582.db2.gz PUXUBCJGURNBAT-OGLMXYFKSA-N 1 0 473.646 5.973 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccc(Cl)c1 ZINC000009007955 554861870 /nfs/dbraw/zinc/86/18/70/554861870.db2.gz IHGFHCCPADIANW-HOGKFDNTSA-N 1 0 491.415 5.156 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccccc2C)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl ZINC000009562979 555364878 /nfs/dbraw/zinc/36/48/78/555364878.db2.gz FBSWZIFPUZQPFW-UHFFFAOYSA-O 1 0 489.064 6.453 50 30 JKEARO Cc1cc(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000019901652 555535817 /nfs/dbraw/zinc/53/58/17/555535817.db2.gz KNZKPMBIRNFJET-UHFFFAOYSA-N 1 0 455.565 5.560 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000019938817 555557213 /nfs/dbraw/zinc/55/72/13/555557213.db2.gz IDJXYYLKIUHQSY-VWLOTQADSA-N 1 0 464.606 5.047 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000019939607 555557810 /nfs/dbraw/zinc/55/78/10/555557810.db2.gz JIEVOPXGKXCCSW-AREMUKBSSA-N 1 0 486.568 5.018 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019958091 555572153 /nfs/dbraw/zinc/57/21/53/555572153.db2.gz TXKGWLWCPHOBEN-HSZRJFAPSA-N 1 0 470.997 5.047 50 30 JKEARO O=C(C=Cc1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3 ZINC000013684184 555578274 /nfs/dbraw/zinc/57/82/74/555578274.db2.gz AKBIMHXZINLURB-FRKPEAEDSA-N 1 0 480.587 6.257 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000013711700 555589236 /nfs/dbraw/zinc/58/92/36/555589236.db2.gz VVILKOZNZXMZAF-RUZDIDTESA-N 1 0 499.051 5.782 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020057143 555620283 /nfs/dbraw/zinc/62/02/83/555620283.db2.gz KHHXHZGRYKRTBY-SANMLTNESA-N 1 0 478.633 5.517 50 30 JKEARO CCCc1cc(N2CC[NH+](CCOc3cccc4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000020057549 555620314 /nfs/dbraw/zinc/62/03/14/555620314.db2.gz JYENNBZLEHDNER-UHFFFAOYSA-N 1 0 489.623 5.666 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2c(C)ccc3ccccc32)CC1 ZINC000020057869 555621064 /nfs/dbraw/zinc/62/10/64/555621064.db2.gz DFFMNPXDNSXFSU-UHFFFAOYSA-N 1 0 473.624 6.014 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057965 555621550 /nfs/dbraw/zinc/62/15/50/555621550.db2.gz YKIHJURQRMLENS-MUUNZHRXSA-N 1 0 498.623 5.276 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020064464 555624397 /nfs/dbraw/zinc/62/43/97/555624397.db2.gz SYOOWGLQQMYYHY-UHFFFAOYSA-N 1 0 476.671 5.698 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000020065898 555625620 /nfs/dbraw/zinc/62/56/20/555625620.db2.gz QFYDHXVWIXQEOY-VWLOTQADSA-N 1 0 482.596 5.089 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020079532 555628779 /nfs/dbraw/zinc/62/87/79/555628779.db2.gz MEBWCTJZLDGXAK-MHZLTWQESA-N 1 0 492.660 5.512 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1 ZINC000020080135 555629061 /nfs/dbraw/zinc/62/90/61/555629061.db2.gz WGFZBCARVAHEBQ-HSZRJFAPSA-N 1 0 470.635 5.011 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020080673 555629439 /nfs/dbraw/zinc/62/94/39/555629439.db2.gz XADJOOOCPHOENS-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020081972 555630460 /nfs/dbraw/zinc/63/04/60/555630460.db2.gz RWPULHFGWCOLTA-SANMLTNESA-N 1 0 478.633 5.122 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000020082865 555630909 /nfs/dbraw/zinc/63/09/09/555630909.db2.gz MWAIIUOZVONGAM-AREMUKBSSA-N 1 0 478.633 5.258 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020101101 555633804 /nfs/dbraw/zinc/63/38/04/555633804.db2.gz PMTDENKFANGCQU-AREMUKBSSA-N 1 0 478.633 5.122 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020100631 555633809 /nfs/dbraw/zinc/63/38/09/555633809.db2.gz SYAXXAWGBKKPHN-JOCHJYFZSA-N 1 0 491.415 5.231 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020101702 555634124 /nfs/dbraw/zinc/63/41/24/555634124.db2.gz BUHOPOQQEWYHSB-MUUNZHRXSA-N 1 0 498.623 5.412 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl ZINC000020102782 555634856 /nfs/dbraw/zinc/63/48/56/555634856.db2.gz RUFOKUHMUNEHHA-JOCHJYFZSA-N 1 0 491.415 5.231 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000020113777 555651513 /nfs/dbraw/zinc/65/15/13/555651513.db2.gz VZJTZHOUQBRIEP-VPNCTUESSA-N 1 0 484.684 5.708 50 30 biogenic JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020132050 555656849 /nfs/dbraw/zinc/65/68/49/555656849.db2.gz SWTQDCVMIXSKAB-DEOSSOPVSA-N 1 0 460.574 5.260 50 30 JKEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000020132501 555656972 /nfs/dbraw/zinc/65/69/72/555656972.db2.gz WWIVBBKPVXFXNB-UHFFFAOYSA-N 1 0 451.618 5.641 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000020149957 555665753 /nfs/dbraw/zinc/66/57/53/555665753.db2.gz ZHVIFXNXTHJHOF-QHCPKHFHSA-N 1 0 466.965 5.396 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020150085 555666029 /nfs/dbraw/zinc/66/60/29/555666029.db2.gz BFAUPUIVOXHUOJ-VWLOTQADSA-N 1 0 474.601 5.650 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccc2)cc1Cl ZINC000020150074 555666048 /nfs/dbraw/zinc/66/60/48/555666048.db2.gz CXSAZPARZKQSDF-QHCPKHFHSA-N 1 0 470.997 5.049 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000020150190 555666364 /nfs/dbraw/zinc/66/63/64/555666364.db2.gz SPXCCNDTORQFMP-QFIPXVFZSA-N 1 0 452.938 5.006 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020189717 555690849 /nfs/dbraw/zinc/69/08/49/555690849.db2.gz GOALMQUSTSQIMA-VWLOTQADSA-N 1 0 464.606 5.129 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020191421 555692666 /nfs/dbraw/zinc/69/26/66/555692666.db2.gz RIYVIRGWDIXYLC-QHCPKHFHSA-N 1 0 454.998 5.384 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020219856 555716169 /nfs/dbraw/zinc/71/61/69/555716169.db2.gz KTQCOAKRKXRIRI-RUZDIDTESA-N 1 0 490.600 5.485 50 30 JKEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)oc21 ZINC000020219819 555716238 /nfs/dbraw/zinc/71/62/38/555716238.db2.gz WZCMCMGEGBXIJR-XMMPIXPASA-N 1 0 476.573 5.095 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 ZINC000020228959 555719410 /nfs/dbraw/zinc/71/94/10/555719410.db2.gz VPGDMWGZVYPVKP-QFIPXVFZSA-N 1 0 491.415 5.312 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000020230136 555720611 /nfs/dbraw/zinc/72/06/11/555720611.db2.gz CCGDWJFIBUKTKJ-SANMLTNESA-N 1 0 488.584 5.087 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 ZINC000020230140 555720653 /nfs/dbraw/zinc/72/06/53/555720653.db2.gz CCGDWJFIBUKTKJ-AREMUKBSSA-N 1 0 488.584 5.087 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020230284 555721068 /nfs/dbraw/zinc/72/10/68/555721068.db2.gz QEAXTOVJSUFXHC-RUZDIDTESA-N 1 0 464.606 5.129 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020233651 555724573 /nfs/dbraw/zinc/72/45/73/555724573.db2.gz MCNYIFXDAVATKD-QHCPKHFHSA-N 1 0 470.997 5.002 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233761 555724887 /nfs/dbraw/zinc/72/48/87/555724887.db2.gz LANNXCLQKGOTBC-MHZLTWQESA-N 1 0 484.596 5.022 50 30 JKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020280613 555751503 /nfs/dbraw/zinc/75/15/03/555751503.db2.gz KQWPDKJZAHFTDI-SANMLTNESA-N 1 0 494.632 5.103 50 30 JKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020280616 555751559 /nfs/dbraw/zinc/75/15/59/555751559.db2.gz KQWPDKJZAHFTDI-AREMUKBSSA-N 1 0 494.632 5.103 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020326939 555773160 /nfs/dbraw/zinc/77/31/60/555773160.db2.gz YJWVZONOVANKRO-NIYFSFCBSA-N 1 0 476.617 5.054 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020326933 555773262 /nfs/dbraw/zinc/77/32/62/555773262.db2.gz YJWVZONOVANKRO-BCHFMIIMSA-N 1 0 476.617 5.054 50 30 JKEARO O=C1/C(=N\c2ccccc2)c2ccccc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022945533 555993394 /nfs/dbraw/zinc/99/33/94/555993394.db2.gz YLOVWYFCMPRORV-MEIHLTSWSA-N 1 0 486.619 5.519 50 30 JKEARO Cc1ccc(-c2ccc(CCC(=O)NCC[C@H]3CCC[N@H+]3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023435828 556058024 /nfs/dbraw/zinc/05/80/24/556058024.db2.gz HIBVQOJFJVBXOH-RUZDIDTESA-N 1 0 468.645 5.360 50 30 JKEARO Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)C[N@@H+](C)C4CCCCC4)sc3C(C)(C)C2)o1 ZINC000015912862 556065829 /nfs/dbraw/zinc/06/58/29/556065829.db2.gz URSRZZFAVLZYBP-ACCUITESSA-N 1 0 463.647 6.502 50 30 JKEARO CCn1c2ccccc2c2cc([P@@+](Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012584877 556082337 /nfs/dbraw/zinc/08/23/37/556082337.db2.gz KBKBAMWZCMKGTE-UUWRZZSWSA-N 1 0 472.637 7.911 50 30 JKEARO N#Cc1ccc(CSc2ccccc2C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000012762858 556109597 /nfs/dbraw/zinc/10/95/97/556109597.db2.gz QOYKIYSCZIPCIE-UHFFFAOYSA-N 1 0 476.045 5.898 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080698 556119100 /nfs/dbraw/zinc/11/91/00/556119100.db2.gz BOFVEGWBWMDVHQ-SANMLTNESA-N 1 0 492.660 5.611 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080788 556119104 /nfs/dbraw/zinc/11/91/04/556119104.db2.gz NCKMYVBBVSZZGJ-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080776 556119138 /nfs/dbraw/zinc/11/91/38/556119138.db2.gz LXPRTYFIURYSGS-SANMLTNESA-N 1 0 492.660 5.611 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080888 556119382 /nfs/dbraw/zinc/11/93/82/556119382.db2.gz IGZRPKRBJMLXPA-RUZDIDTESA-N 1 0 464.606 5.047 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080947 556119425 /nfs/dbraw/zinc/11/94/25/556119425.db2.gz JMASQPKMGVNULT-VWLOTQADSA-N 1 0 464.606 5.047 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080833 556119479 /nfs/dbraw/zinc/11/94/79/556119479.db2.gz XUVIAJMDPHMEBH-SANMLTNESA-N 1 0 492.660 5.611 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080861 556119543 /nfs/dbraw/zinc/11/95/43/556119543.db2.gz BQYXTLCUSFSTTC-HHHXNRCGSA-N 1 0 492.660 5.827 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080891 556119559 /nfs/dbraw/zinc/11/95/59/556119559.db2.gz IGZRPKRBJMLXPA-VWLOTQADSA-N 1 0 464.606 5.047 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000024117417 556122327 /nfs/dbraw/zinc/12/23/27/556122327.db2.gz WDGHFOPWUJTDQV-FQEVSTJZSA-N 1 0 497.806 5.185 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000024147901 556124514 /nfs/dbraw/zinc/12/45/14/556124514.db2.gz WDEWQBNCZYAILQ-HHHXNRCGSA-N 1 0 496.563 5.152 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000016713776 556154625 /nfs/dbraw/zinc/15/46/25/556154625.db2.gz UDLWDHGKQHDKAI-AREMUKBSSA-N 1 0 492.660 5.467 50 30 JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 ZINC000016957675 556188902 /nfs/dbraw/zinc/18/89/02/556188902.db2.gz HPSONYNAYXPGNY-ITMPFJHPSA-N 1 0 495.598 5.659 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000025181424 556202963 /nfs/dbraw/zinc/20/29/63/556202963.db2.gz MILRREMCECTPGL-HSZRJFAPSA-N 1 0 489.081 6.272 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000025181415 556202966 /nfs/dbraw/zinc/20/29/66/556202966.db2.gz MILRREMCECTPGL-QHCPKHFHSA-N 1 0 489.081 6.272 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000025181494 556203330 /nfs/dbraw/zinc/20/33/30/556203330.db2.gz GFZQCUWXZLRPHA-AREMUKBSSA-N 1 0 478.633 5.566 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccco1 ZINC000025183051 556203700 /nfs/dbraw/zinc/20/37/00/556203700.db2.gz NVKBRRAWDRANBS-DEOSSOPVSA-N 1 0 468.594 5.159 50 30 JKEARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000025583822 556226424 /nfs/dbraw/zinc/22/64/24/556226424.db2.gz CFOQMSXQRLVCHV-XXBNENTESA-N 1 0 484.547 5.484 50 30 JKEARO Cc1cc(N2CC[NH+]([C@H](c3ccccc3)c3ccccc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000019288046 556337665 /nfs/dbraw/zinc/33/76/65/556337665.db2.gz XSTIKRDCXAETJK-GDLZYMKVSA-N 1 0 492.026 6.233 50 30 JKEARO c1[nH]c2ccc(OC[C@@H]3CO3)cc2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000019300157 556338975 /nfs/dbraw/zinc/33/89/75/556338975.db2.gz SKABPGQSLFTFTE-GDLZYMKVSA-N 1 0 474.604 6.070 50 30 JKEARO Fc1ccc(Br)cc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019807820 556379352 /nfs/dbraw/zinc/37/93/52/556379352.db2.gz DITPDGOIJKKCJS-JVWAILMASA-N 1 0 450.355 5.310 50 30 JKEARO CCCc1cc(N2CC[NH+](Cc3c(C)ccc4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000019808011 556379430 /nfs/dbraw/zinc/37/94/30/556379430.db2.gz OTJNRSAIAXRNIE-UHFFFAOYSA-N 1 0 473.624 6.096 50 30 JKEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000032777003 556492230 /nfs/dbraw/zinc/49/22/30/556492230.db2.gz KPICIGSPRZQREN-UHFFFAOYSA-N 1 0 488.872 5.184 50 30 JKEARO Cc1ccc(C(=O)C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000018042816 563014435 /nfs/dbraw/zinc/01/44/35/563014435.db2.gz NLIITKQSZYVQCU-UHFFFAOYSA-O 1 0 474.534 5.556 50 30 JKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430702 569589482 /nfs/dbraw/zinc/58/94/82/569589482.db2.gz QUKZYSBDYQNCPH-IVYUTVGYSA-N 1 0 492.660 5.818 50 30 JKEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000055212188 569591221 /nfs/dbraw/zinc/59/12/21/569591221.db2.gz NHAFLDDHDMHTGN-HRAATJIYSA-N 1 0 490.576 5.546 50 30 JKEARO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@@H]21 ZINC000034377867 569640098 /nfs/dbraw/zinc/64/00/98/569640098.db2.gz FICLHMZQURYKDA-GOVYPMRZSA-N 1 0 465.637 6.790 50 30 biogenic JKEARO C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671759 569640946 /nfs/dbraw/zinc/64/09/46/569640946.db2.gz VLEBNTGUJFPQII-URLMMPGGSA-N 1 0 454.614 5.602 50 30 JKEARO CC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)o2)cc1 ZINC000095947165 569731084 /nfs/dbraw/zinc/73/10/84/569731084.db2.gz QNNPYIKHVBVLHR-UHFFFAOYSA-N 1 0 470.617 5.079 50 30 JKEARO CC1(C)CC(=O)C2=C(C1)Sc1ccccc1N(C(=[NH2+])Nc1ccccc1)C2c1ccc(Cl)cc1 ZINC000096602565 569742581 /nfs/dbraw/zinc/74/25/81/569742581.db2.gz BRXLFFCFDWRSKW-AREMUKBSSA-N 1 0 488.056 7.683 50 30 JKEARO CCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000097949719 569746900 /nfs/dbraw/zinc/74/69/00/569746900.db2.gz DFCITNRFKNPTFV-UHFFFAOYSA-O 1 0 490.793 7.680 50 30 JKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000097950361 569747063 /nfs/dbraw/zinc/74/70/63/569747063.db2.gz JHKXXSZGBGTBDE-UHFFFAOYSA-N 1 0 493.699 6.893 50 30 JKEARO CCCCCCC[NH+](Cc1c(OC)ccc2ccccc21)Cc1c(OC)ccc2ccccc21 ZINC000098045555 569749951 /nfs/dbraw/zinc/74/99/51/569749951.db2.gz OPGCCCLTHOGUPQ-UHFFFAOYSA-N 1 0 455.642 7.983 50 30 JKEARO NC(=CC(=O)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 ZINC000100006924 569751215 /nfs/dbraw/zinc/75/12/15/569751215.db2.gz IVYLNCUETJNNJU-AYRMWSDDSA-N 1 0 460.621 5.955 50 30 in-vitro JKEARO CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C=C/c2ccccc2)cc1 ZINC000100010136 569751364 /nfs/dbraw/zinc/75/13/64/569751364.db2.gz IFMDLEXQMACTLP-XAESMMJOSA-N 1 0 460.770 9.962 50 30 JKEARO CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)cc1 ZINC000100174407 569754774 /nfs/dbraw/zinc/75/47/74/569754774.db2.gz JOKJFIXOYIBFJM-HYOGKJQXSA-N 1 0 453.586 5.739 50 30 JKEARO CCCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCCC)cc2)cc1 ZINC000100224823 569755850 /nfs/dbraw/zinc/75/58/50/569755850.db2.gz FORSNCFNMVURJW-MVJHLKBCSA-N 1 0 450.711 10.199 50 30 JKEARO O=C(C=CNNc1ccc(Cc2ccc(Cl)cc2Cl)n[nH+]1)C=Cc1ccc(Cl)cc1 ZINC000100329189 569757494 /nfs/dbraw/zinc/75/74/94/569757494.db2.gz SNUJRTCISGASSC-USEHSTBZSA-N 1 0 459.764 5.740 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036301703 569759171 /nfs/dbraw/zinc/75/91/71/569759171.db2.gz KESLYCMZEXTAPU-XMMPIXPASA-N 1 0 496.051 6.174 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316238 569762318 /nfs/dbraw/zinc/76/23/18/569762318.db2.gz WREKVHNGPKHFLL-DEOSSOPVSA-N 1 0 463.622 5.249 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316206 569762333 /nfs/dbraw/zinc/76/23/33/569762333.db2.gz OENWHQJLFQNDGX-SANMLTNESA-N 1 0 483.612 5.445 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036316465 569763006 /nfs/dbraw/zinc/76/30/06/569763006.db2.gz LWXBOATZVQODAX-JOCHJYFZSA-N 1 0 467.585 5.140 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316489 569763033 /nfs/dbraw/zinc/76/30/33/569763033.db2.gz GXFCLRKZRMJLDI-QHCPKHFHSA-N 1 0 463.597 5.905 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316552 569763249 /nfs/dbraw/zinc/76/32/49/569763249.db2.gz NGVRVKOWWZIYCQ-NRFANRHFSA-N 1 0 470.013 5.307 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316553 569763318 /nfs/dbraw/zinc/76/33/18/569763318.db2.gz NGVRVKOWWZIYCQ-OAQYLSRUSA-N 1 0 470.013 5.307 50 30 JKEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341953 569765024 /nfs/dbraw/zinc/76/50/24/569765024.db2.gz QLPZYXVUPYCCQZ-XMMPIXPASA-N 1 0 482.024 5.095 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341946 569765081 /nfs/dbraw/zinc/76/50/81/569765081.db2.gz PZQTUPFMIXIHBD-XMMPIXPASA-N 1 0 468.041 6.412 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341969 569765108 /nfs/dbraw/zinc/76/51/08/569765108.db2.gz ZSUFFSIHDAUXDU-DEOSSOPVSA-N 1 0 463.622 5.767 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341975 569765120 /nfs/dbraw/zinc/76/51/20/569765120.db2.gz ZLKIPJGVQKLYLK-XMMPIXPASA-N 1 0 479.621 5.003 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342028 569765226 /nfs/dbraw/zinc/76/52/26/569765226.db2.gz QPLFITUCPZKTEE-XMMPIXPASA-N 1 0 451.586 5.897 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@@H](C)CC ZINC000036345826 569768442 /nfs/dbraw/zinc/76/84/42/569768442.db2.gz BKIZMYYDSXPPMM-DHLKQENFSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345951 569768592 /nfs/dbraw/zinc/76/85/92/569768592.db2.gz GOBPPHLVTKYLRH-VWLOTQADSA-N 1 0 461.606 5.057 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@H](C)CC ZINC000036346319 569769554 /nfs/dbraw/zinc/76/95/54/569769554.db2.gz NODXUYHRLGBUFI-YKSBVNFPSA-N 1 0 467.585 5.276 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C1CC1 ZINC000036346486 569769915 /nfs/dbraw/zinc/76/99/15/569769915.db2.gz YSJPISKDCJPFDN-DEOSSOPVSA-N 1 0 475.633 6.088 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C(C)C ZINC000036346586 569770030 /nfs/dbraw/zinc/77/00/30/569770030.db2.gz SMTYIMHBRGYKGS-JOCHJYFZSA-N 1 0 471.548 5.025 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C(C)C ZINC000036346585 569770153 /nfs/dbraw/zinc/77/01/53/569770153.db2.gz SMTYIMHBRGYKGS-QFIPXVFZSA-N 1 0 471.548 5.025 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346607 569770302 /nfs/dbraw/zinc/77/03/02/569770302.db2.gz NVYMHPSESMULPB-QFIPXVFZSA-N 1 0 471.548 5.027 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346800 569770746 /nfs/dbraw/zinc/77/07/46/569770746.db2.gz BMSMKQLMFGHXDZ-MHZLTWQESA-N 1 0 481.640 6.517 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346762 569770749 /nfs/dbraw/zinc/77/07/49/569770749.db2.gz RUVXYZUJEXMARR-HSZRJFAPSA-N 1 0 471.548 5.027 50 30 JKEARO COc1ccc(/C=C/c2nc(C#N)c(N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)o2)cc1OC ZINC000036369954 569773242 /nfs/dbraw/zinc/77/32/42/569773242.db2.gz XTQFSJDYAOBCLM-LSCOQLALSA-N 1 0 486.616 5.133 50 30 biogenic JKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000036377871 569773713 /nfs/dbraw/zinc/77/37/13/569773713.db2.gz FHYUHJYICOJCMI-AIIBPSNUSA-N 1 0 495.728 6.210 50 30 JKEARO CCCCCCCCCC[N@H+](C)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)ccc1O ZINC000101357120 569794205 /nfs/dbraw/zinc/79/42/05/569794205.db2.gz RRKIPALEUYNXOF-UHFFFAOYSA-N 1 0 470.057 7.148 50 30 JKEARO CCCCCCCCOC(=O)C[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1 ZINC000101392164 569796090 /nfs/dbraw/zinc/79/60/90/569796090.db2.gz MHCMQCUCKFNPHB-UHFFFAOYSA-O 1 0 473.465 5.023 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102864005 569825406 /nfs/dbraw/zinc/82/54/06/569825406.db2.gz SGQVGXUISNIKAB-TXTDGAROSA-N 1 0 498.623 5.120 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930781 569828193 /nfs/dbraw/zinc/82/81/93/569828193.db2.gz DWMPGVMNGDYFHK-TXTDGAROSA-N 1 0 498.623 5.256 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(CC)cc2)c(C)c1 ZINC000102930792 569828282 /nfs/dbraw/zinc/82/82/82/569828282.db2.gz UWBXIZWKRGGKLG-CZNAVJSXSA-N 1 0 478.633 5.110 50 30 JKEARO CCCCCCCCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1 ZINC000102995810 569831004 /nfs/dbraw/zinc/83/10/04/569831004.db2.gz OKNIMLHDAMCOLX-UHFFFAOYSA-N 1 0 495.756 6.058 50 30 JKEARO CCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N(C)Cc3ccccc3)CC2)CC1 ZINC000102997858 569831100 /nfs/dbraw/zinc/83/11/00/569831100.db2.gz ZSYCYOAHPARUAN-UHFFFAOYSA-N 1 0 469.714 5.489 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)n1c2ccccc2nc1SCC[NH+](C)C ZINC000103001257 569831352 /nfs/dbraw/zinc/83/13/52/569831352.db2.gz QJLVEZNUBCFRGH-UHFFFAOYSA-N 1 0 459.744 7.812 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000103129395 569833140 /nfs/dbraw/zinc/83/31/40/569833140.db2.gz HYQRZAGPFCCJDU-NXLSWJSLSA-N 1 0 485.024 5.201 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000105004699 569850034 /nfs/dbraw/zinc/85/00/34/569850034.db2.gz JYTXCUZKLRTOQR-AHWVRZQESA-N 1 0 498.733 5.545 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000105008970 569850312 /nfs/dbraw/zinc/85/03/12/569850312.db2.gz WNFKEFDJZWTUIK-ZJSXRUAMSA-N 1 0 479.621 5.146 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@H](C)CC ZINC000105011502 569850999 /nfs/dbraw/zinc/85/09/99/569850999.db2.gz BKIZMYYDSXPPMM-RCZVLFRGSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105012565 569851153 /nfs/dbraw/zinc/85/11/53/569851153.db2.gz VFPDOJQRUDRABS-ISKFKSNPSA-N 1 0 463.622 5.352 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000217433385 569880038 /nfs/dbraw/zinc/88/00/38/569880038.db2.gz RMMPWNARLUDWQX-BTMUQNHPSA-N 1 0 465.678 5.707 50 30 biogenic JKEARO N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc2[nH]1 ZINC000220641923 569883583 /nfs/dbraw/zinc/88/35/83/569883583.db2.gz PSOJDGBGVBEYJX-UHFFFAOYSA-N 1 0 470.524 5.226 50 30 in-vitro JKEARO Cc1c2cc(C#N)[nH]c2ccc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000221968816 569883811 /nfs/dbraw/zinc/88/38/11/569883811.db2.gz DZACSLYTXLZAAF-UHFFFAOYSA-N 1 0 484.551 5.534 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000229868758 570041586 /nfs/dbraw/zinc/04/15/86/570041586.db2.gz VGITXYOIOWWGEO-HQBLUFQISA-N 1 0 478.697 6.941 50 30 JKEARO CN(C1=[NH+]/C(=N/Cc2ccccc2)C2(CCCC2)N1C)C1(C(=S)NCc2ccccc2)CCCC1 ZINC000230062640 570044280 /nfs/dbraw/zinc/04/42/80/570044280.db2.gz DJRVYFYRULGWCP-QCWLDUFUSA-N 1 0 487.717 5.561 50 30 JKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000239025610 570048553 /nfs/dbraw/zinc/04/85/53/570048553.db2.gz BWRXETOEVLDGAG-UHFFFAOYSA-N 1 0 459.593 5.987 50 30 JKEARO OC1(CC#CC[N@@+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000239433559 570052281 /nfs/dbraw/zinc/05/22/81/570052281.db2.gz XZLPSADMVMLMJD-UYHPJTEGSA-N 1 0 470.636 6.501 50 30 JKEARO COc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1Br ZINC000244641267 570054146 /nfs/dbraw/zinc/05/41/46/570054146.db2.gz GMMZPPYWOZIPTQ-UHFFFAOYSA-N 1 0 462.391 5.179 50 30 JKEARO CCC[C@@H]1[C@H](c2ccc(OC)cc2)[NH2+][C@@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 ZINC000245245190 570058969 /nfs/dbraw/zinc/05/89/69/570058969.db2.gz BKJQDSATKUPWJM-GKIKGMKOSA-N 1 0 455.598 5.679 50 30 JKEARO CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 ZINC000252460221 570081234 /nfs/dbraw/zinc/08/12/34/570081234.db2.gz CSBFMGIPKLOZLJ-LXQNXJGFSA-N 1 0 450.772 8.200 50 30 biogenic JKEARO C[NH+](C)[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1cccc(C(F)(F)F)c1 ZINC000252484003 570081705 /nfs/dbraw/zinc/08/17/05/570081705.db2.gz FLWPQUFVNAUMBV-QFIPXVFZSA-N 1 0 450.464 6.100 50 30 JKEARO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCc2cccc(OC)c2OC)C(C)C)cc1OC ZINC000252515044 570082682 /nfs/dbraw/zinc/08/26/82/570082682.db2.gz GFUFSWDVBPBNNN-HHHXNRCGSA-N 1 0 454.611 5.093 50 30 JKEARO CN(C)c1ccc(C=[NH+]N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 ZINC000252635771 570089853 /nfs/dbraw/zinc/08/98/53/570089853.db2.gz XAVKXDBXWZYNNB-UHFFFAOYSA-N 1 0 486.417 6.109 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@+]1(C)CCCC[C@H]1C ZINC000253389817 570095634 /nfs/dbraw/zinc/09/56/34/570095634.db2.gz LSPUOZQEYNSVSJ-GASKQOMHSA-N 1 0 456.691 6.683 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499403 570100936 /nfs/dbraw/zinc/10/09/36/570100936.db2.gz GFSADSWYLWESJW-HPQYZXTGSA-N 1 0 453.667 5.862 50 30 biogenic JKEARO C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000253589708 570103962 /nfs/dbraw/zinc/10/39/62/570103962.db2.gz SITSZSBBGPBOAT-SQPGDVMHSA-N 1 0 453.528 5.898 50 30 JKEARO C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000256432274 570107157 /nfs/dbraw/zinc/10/71/57/570107157.db2.gz IHTMWCSSFCOBDV-WUKSQBMSSA-N 1 0 485.651 7.186 50 30 JKEARO C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000256432267 570107167 /nfs/dbraw/zinc/10/71/67/570107167.db2.gz IHTMWCSSFCOBDV-WUBKPWFPSA-N 1 0 485.651 7.186 50 30 JKEARO COc1ccc(C(=O)C(C(=S)Nc2ccc(Cl)cc2)[n+]2ccc(C(C)(C)C)cc2)cc1OC ZINC000003322089 194281131 /nfs/dbraw/zinc/28/11/31/194281131.db2.gz AWRNFLYNEJQQLO-UHFFFAOYSA-O 1 0 484.041 5.993 50 30 JKEARO COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000012660660 195080743 /nfs/dbraw/zinc/08/07/43/195080743.db2.gz DVCAFCGULOZKGX-BWWGFDDFSA-N 1 0 490.620 5.199 50 30 biogenic JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000012657575 195078627 /nfs/dbraw/zinc/07/86/27/195078627.db2.gz OLOFWUNVOSMYMV-LTGXLJKXSA-N 1 0 499.695 5.949 50 30 biogenic JKEARO COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000012659403 195079344 /nfs/dbraw/zinc/07/93/44/195079344.db2.gz TZBYNGNKMRMZJP-HVSCUWKMSA-N 1 0 498.667 5.275 50 30 JKEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000096498644 130108046 /nfs/dbraw/zinc/10/80/46/130108046.db2.gz IPZJMNOCGXFENG-FAXUNHAKSA-N 1 0 469.423 5.393 50 30 JKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000096498636 130108094 /nfs/dbraw/zinc/10/80/94/130108094.db2.gz PINMQSYWYPCTPM-OVTQYCMBSA-N 1 0 483.450 5.783 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102488015 130142043 /nfs/dbraw/zinc/14/20/43/130142043.db2.gz MTOKZCOSBKTSKA-NPJIAGGLSA-N 1 0 460.574 5.320 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102493296 130147693 /nfs/dbraw/zinc/14/76/93/130147693.db2.gz BKNOHFOJVOZCPW-IUKMQXEJSA-N 1 0 499.051 5.447 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102509542 130163454 /nfs/dbraw/zinc/16/34/54/130163454.db2.gz FOXWBAYLXMIUII-SBXHHDGASA-N 1 0 485.024 5.201 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102712879 130258909 /nfs/dbraw/zinc/25/89/09/130258909.db2.gz AXGYFDAQRMTSJS-MOBKVPTQSA-N 1 0 491.415 5.154 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102712882 130258933 /nfs/dbraw/zinc/25/89/33/130258933.db2.gz AXGYFDAQRMTSJS-HOGKFDNTSA-N 1 0 491.415 5.154 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000102865943 130339103 /nfs/dbraw/zinc/33/91/03/130339103.db2.gz GDIYQCSQHIINRW-HOGKFDNTSA-N 1 0 491.415 5.072 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102925853 130396655 /nfs/dbraw/zinc/39/66/55/130396655.db2.gz MHDOTHGEJCKMKY-CJJGVWJISA-N 1 0 494.632 5.026 50 30 JKEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[N@H+](C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1=O ZINC000014999825 518653434 /nfs/dbraw/zinc/65/34/34/518653434.db2.gz UKIOPFKFEBOJME-SFHVURJKSA-N 1 0 479.049 6.059 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301874 518713022 /nfs/dbraw/zinc/71/30/22/518713022.db2.gz GJFZVYDZAOBUJP-HSZRJFAPSA-N 1 0 484.040 6.174 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000036305800 518715520 /nfs/dbraw/zinc/71/55/20/518715520.db2.gz XVBZZLWECWBRRH-FYYLOGMGSA-N 1 0 463.622 5.816 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C ZINC000036304304 518718926 /nfs/dbraw/zinc/71/89/26/518718926.db2.gz DIFZQNXGSABVKQ-XMMPIXPASA-N 1 0 463.622 5.767 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305702 518725344 /nfs/dbraw/zinc/72/53/44/518725344.db2.gz SCGDAKBEHPCYDR-QHCPKHFHSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302853 518987561 /nfs/dbraw/zinc/98/75/61/518987561.db2.gz DCCIANOZCMJZIR-DEOSSOPVSA-N 1 0 491.632 5.011 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303610 518988588 /nfs/dbraw/zinc/98/85/88/518988588.db2.gz RBKRJUNWDXYVEM-QHCPKHFHSA-N 1 0 482.024 5.402 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305164 518991008 /nfs/dbraw/zinc/99/10/08/518991008.db2.gz UQYLQDXFQFYRKJ-JOCHJYFZSA-N 1 0 467.997 5.061 50 30 JKEARO CC(C)(C)c1cc[n+](C(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)Nc2ccc(Cl)cc2)cc1 ZINC000009510147 519007594 /nfs/dbraw/zinc/00/75/94/519007594.db2.gz FBBGPNSPPGRGFR-UHFFFAOYSA-O 1 0 492.879 7.283 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016734897 519020961 /nfs/dbraw/zinc/02/09/61/519020961.db2.gz NUUVAZZAKHYVFF-HHHXNRCGSA-N 1 0 498.579 5.184 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000016701286 519021329 /nfs/dbraw/zinc/02/13/29/519021329.db2.gz GJTIFFGZAIVFIR-QFIPXVFZSA-N 1 0 489.399 5.007 50 30 JKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009184924 519041539 /nfs/dbraw/zinc/04/15/39/519041539.db2.gz WHJHQKBCSUXEGH-SBXHHDGASA-N 1 0 483.008 5.058 50 30 JKEARO C=CCn1c(SCC[NH+]2CCCCCC2)nnc1C1CCN(Cc2ccc(F)cc2F)CC1 ZINC000015001063 519235728 /nfs/dbraw/zinc/23/57/28/519235728.db2.gz DIKUPOILDLLFOO-UHFFFAOYSA-N 1 0 475.653 5.090 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)ccc2O)CC1 ZINC000014986803 519241460 /nfs/dbraw/zinc/24/14/60/519241460.db2.gz SAKTYGVZOOAODE-UHFFFAOYSA-N 1 0 485.053 5.504 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1 ZINC000014998801 519243858 /nfs/dbraw/zinc/24/38/58/519243858.db2.gz WKJKGMUICMXVTK-UHFFFAOYSA-N 1 0 499.080 5.807 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OC)c2OC)CC1 ZINC000012282769 519244285 /nfs/dbraw/zinc/24/42/85/519244285.db2.gz YNBBLGIUFATETE-UHFFFAOYSA-N 1 0 499.080 5.807 50 30 JKEARO CC(C)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000009334934 519274372 /nfs/dbraw/zinc/27/43/72/519274372.db2.gz JKGGCHDSQXCXHZ-URLYIPSOSA-N 1 0 463.625 6.134 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036308790 519298660 /nfs/dbraw/zinc/29/86/60/519298660.db2.gz LZTHAGFGMONULB-AREMUKBSSA-N 1 0 451.998 5.682 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036308777 519303734 /nfs/dbraw/zinc/30/37/34/519303734.db2.gz WPCCTMSIRBIPPB-PMERELPUSA-N 1 0 483.612 5.921 50 30 JKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036308709 519303770 /nfs/dbraw/zinc/30/37/70/519303770.db2.gz KIUNKIUTCOOFHC-SANMLTNESA-N 1 0 470.013 5.784 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036308734 519304691 /nfs/dbraw/zinc/30/46/91/519304691.db2.gz RBEUVTSZTRCJLD-NDEPHWFRSA-N 1 0 461.606 5.385 50 30 JKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1 ZINC000038140876 520020114 /nfs/dbraw/zinc/02/01/14/520020114.db2.gz ABSUVJKECLPASA-UHFFFAOYSA-N 1 0 472.049 6.382 50 30 JKEARO CCCOc1ccc(-c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000020392057 520315667 /nfs/dbraw/zinc/31/56/67/520315667.db2.gz QNSWTGSPOVJECO-UHFFFAOYSA-N 1 0 478.596 5.914 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009046370 520420373 /nfs/dbraw/zinc/42/03/73/520420373.db2.gz ICBZMQRSGNECII-CJJGVWJISA-N 1 0 494.632 5.028 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(O)c1 ZINC000025183257 520494025 /nfs/dbraw/zinc/49/40/25/520494025.db2.gz LTIFDBNVJBABJE-RUZDIDTESA-N 1 0 464.606 5.263 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OCC)cc1 ZINC000016736882 520494228 /nfs/dbraw/zinc/49/42/28/520494228.db2.gz KGFOINBJCPZACP-SANMLTNESA-N 1 0 496.648 5.857 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 ZINC000016736896 520494346 /nfs/dbraw/zinc/49/43/46/520494346.db2.gz WWQGDXUNAPHDKO-XMMPIXPASA-N 1 0 487.040 6.112 50 30 JKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000020439353 520497171 /nfs/dbraw/zinc/49/71/71/520497171.db2.gz BXIJRECBHSTIAM-BUVIUBTMSA-N 1 0 476.661 6.199 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009178324 520597900 /nfs/dbraw/zinc/59/79/00/520597900.db2.gz PQYCECYPIBMUDB-IUKMQXEJSA-N 1 0 478.633 5.146 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009065081 520598258 /nfs/dbraw/zinc/59/82/58/520598258.db2.gz PQYCECYPIBMUDB-NPJIAGGLSA-N 1 0 478.633 5.146 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009234501 520598813 /nfs/dbraw/zinc/59/88/13/520598813.db2.gz DEYKONUTSONGDU-IUKMQXEJSA-N 1 0 478.633 5.146 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1 ZINC000016319545 520604657 /nfs/dbraw/zinc/60/46/57/520604657.db2.gz UVDHFKGUBCQQDW-JOCHJYFZSA-N 1 0 469.651 5.194 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020503059 520605500 /nfs/dbraw/zinc/60/55/00/520605500.db2.gz OVEQMPUXGHLQPQ-JOCHJYFZSA-N 1 0 483.678 5.368 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009274574 520649251 /nfs/dbraw/zinc/64/92/51/520649251.db2.gz UXAHJRPMHHCCRZ-AYWGPLOBSA-N 1 0 454.998 5.227 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009329010 520650315 /nfs/dbraw/zinc/65/03/15/520650315.db2.gz XHGMSEGKEXELGS-CJJGVWJISA-N 1 0 492.660 5.535 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 ZINC000009350443 520654985 /nfs/dbraw/zinc/65/49/85/520654985.db2.gz DWTIEYPWBNQHCD-UUALVTFQSA-N 1 0 484.596 5.029 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 ZINC000009350446 520655156 /nfs/dbraw/zinc/65/51/56/520655156.db2.gz DWTIEYPWBNQHCD-ONQGDUAMSA-N 1 0 484.596 5.029 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020442954 520655895 /nfs/dbraw/zinc/65/58/95/520655895.db2.gz JLGMKPYWTPRJTK-AREMUKBSSA-N 1 0 492.660 5.691 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000019771413 520657570 /nfs/dbraw/zinc/65/75/70/520657570.db2.gz FDNZINNCDRLBNI-HXUWFJFHSA-N 1 0 491.813 5.023 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009240667 520857536 /nfs/dbraw/zinc/85/75/36/520857536.db2.gz WWMIGQOSIFLDNK-RUZDIDTESA-N 1 0 464.606 5.012 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2)cc1C ZINC000009241318 520859376 /nfs/dbraw/zinc/85/93/76/520859376.db2.gz SDVCAZNTNVRYER-VWLOTQADSA-N 1 0 464.606 5.094 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000016729645 520873431 /nfs/dbraw/zinc/87/34/31/520873431.db2.gz RVDJPUCIKJKYKF-VWLOTQADSA-N 1 0 464.606 5.012 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009046919 520873649 /nfs/dbraw/zinc/87/36/49/520873649.db2.gz SWOJGNAZXKPJSA-XMMPIXPASA-N 1 0 485.024 5.392 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009046918 520873787 /nfs/dbraw/zinc/87/37/87/520873787.db2.gz SWOJGNAZXKPJSA-DEOSSOPVSA-N 1 0 485.024 5.392 50 30 JKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731155 520894775 /nfs/dbraw/zinc/89/47/75/520894775.db2.gz ABBJJERFDXFRMK-RUZDIDTESA-N 1 0 482.596 5.233 50 30 JKEARO CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020478016 521335174 /nfs/dbraw/zinc/33/51/74/521335174.db2.gz CFKZLBGBQIUSQI-UHFFFAOYSA-N 1 0 499.662 6.532 50 30 JKEARO CCOc1ccccc1NC(=S)C(C(=O)c1cc(C)c(C)cc1C)[n+]1ccc(C(C)(C)C)cc1 ZINC000003251294 521514728 /nfs/dbraw/zinc/51/47/28/521514728.db2.gz KMAPCSXSPIDDOC-UHFFFAOYSA-O 1 0 475.678 6.646 50 30 JKEARO CN(C)c1cc[n+](C(C(=O)c2ccc(F)cc2)C(=S)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000015911590 522125568 /nfs/dbraw/zinc/12/55/68/522125568.db2.gz HMAPPUSVQYVSGQ-UHFFFAOYSA-O 1 0 462.492 5.249 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020262933 523551595 /nfs/dbraw/zinc/55/15/95/523551595.db2.gz MELGBICQKMAMCX-QHCPKHFHSA-N 1 0 485.024 5.176 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC ZINC000003812888 523939869 /nfs/dbraw/zinc/93/98/69/523939869.db2.gz SGTNSNPWRIOYBX-HHHXNRCGSA-N 1 0 454.611 5.093 50 30 fda JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020083543 524033583 /nfs/dbraw/zinc/03/35/83/524033583.db2.gz BDPFJSFNFKDKRD-MUUNZHRXSA-N 1 0 498.623 5.276 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009271281 524033892 /nfs/dbraw/zinc/03/38/92/524033892.db2.gz PWECNBJSGDCLFH-UUALVTFQSA-N 1 0 492.660 5.356 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741844 524054554 /nfs/dbraw/zinc/05/45/54/524054554.db2.gz BIOJXQSCUSFAPS-HHHXNRCGSA-N 1 0 496.563 5.755 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013810295 524054731 /nfs/dbraw/zinc/05/47/31/524054731.db2.gz SWWMEDRJTSODAA-LJQANCHMSA-N 1 0 467.780 5.177 50 30 JKEARO Cc1ccc[n+](C(C(=O)c2ccc(OC(F)F)cc2)C(=S)Nc2cccc(C(F)(F)F)c2)c1 ZINC000014356696 524104087 /nfs/dbraw/zinc/10/40/87/524104087.db2.gz HHTAKPYLNMGYQD-UHFFFAOYSA-O 1 0 481.466 5.954 50 30 JKEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000020392460 524258035 /nfs/dbraw/zinc/25/80/35/524258035.db2.gz FCAJGLXHYFSMGV-DEOSSOPVSA-N 1 0 490.600 5.269 50 30 JKEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)sc2C1 ZINC000022920719 524718992 /nfs/dbraw/zinc/71/89/92/524718992.db2.gz RWCZMPUCKLWBBP-OAQYLSRUSA-N 1 0 484.669 5.090 50 30 JKEARO Cc1cc(N2CC[NH+](CCOc3cccc4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000020392673 525079297 /nfs/dbraw/zinc/07/92/97/525079297.db2.gz JZIRWVRNHUVHKX-UHFFFAOYSA-N 1 0 461.569 5.022 50 30 JKEARO Cc1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc12 ZINC000043191290 525701614 /nfs/dbraw/zinc/70/16/14/525701614.db2.gz LVKYSUORJIOTLT-UHFFFAOYSA-O 1 0 464.467 5.981 50 30 JKEARO Cc1c(Cl)cccc1NC(=S)C(C(=O)c1cc(Cl)ccc1Cl)[n+]1ccccc1 ZINC000009403310 525759622 /nfs/dbraw/zinc/75/96/22/525759622.db2.gz JUEHSRYCTQXYHB-UHFFFAOYSA-O 1 0 450.798 6.294 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccccc2)[n+]2cccc(C)c2)c(C)n1CCc1ccc(F)cc1 ZINC000013301674 526196206 /nfs/dbraw/zinc/19/62/06/526196206.db2.gz OPCGRPWIIXLVPM-UHFFFAOYSA-O 1 0 486.636 6.134 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000009311915 526199096 /nfs/dbraw/zinc/19/90/96/526199096.db2.gz YUTFNZGHPCRFMK-QFIPXVFZSA-N 1 0 491.415 5.229 50 30 JKEARO Cc1ccc2c(ccc[n+]2CC(=O)c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 ZINC000043191294 526222447 /nfs/dbraw/zinc/22/24/47/526222447.db2.gz YIVPTHIDBADNSO-UHFFFAOYSA-O 1 0 464.467 5.981 50 30 JKEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 ZINC000043191292 526222499 /nfs/dbraw/zinc/22/24/99/526222499.db2.gz NBRMFGKBRDMBHW-UHFFFAOYSA-O 1 0 464.467 5.981 50 30 JKEARO N#Cc1nc(-c2cccc(Cl)c2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020436224 526786416 /nfs/dbraw/zinc/78/64/16/526786416.db2.gz DZLJGDIVZJBSMO-UHFFFAOYSA-N 1 0 454.961 5.778 50 30 JKEARO O=C(Nc1ccc(Cl)cc1)OCC#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035686512 527180204 /nfs/dbraw/zinc/18/02/04/527180204.db2.gz YIYOXOPNKUXIIS-UHFFFAOYSA-N 1 0 474.004 5.299 50 30 JKEARO O=C(c1ccc(-c2ccccc2)cc1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403909 527589615 /nfs/dbraw/zinc/58/96/15/527589615.db2.gz OFZOAWQPPFCRHQ-UHFFFAOYSA-O 1 0 475.540 6.293 50 30 JKEARO CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000000602803 553711572 /nfs/dbraw/zinc/71/15/72/553711572.db2.gz WVUNYSQLFKLYNI-AATRIKPKSA-N 1 0 467.932 5.098 50 30 investigational JKEARO Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001813498 553992600 /nfs/dbraw/zinc/99/26/00/553992600.db2.gz FCSPLBHOFZPWNK-UHFFFAOYSA-N 1 0 463.623 6.014 50 30 JKEARO CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000002213496 554096722 /nfs/dbraw/zinc/09/67/22/554096722.db2.gz WKPFAGPWDYWJJR-JLPGSUDCSA-N 1 0 457.147 8.844 50 30 JKEARO N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000002354869 554163397 /nfs/dbraw/zinc/16/33/97/554163397.db2.gz GAAKXEADJLUSGG-FIRIVFDPSA-N 1 0 468.600 7.110 50 30 JKEARO C[C@@]12CN(C(=S)Nc3ccccc3)C[C@@](C)(C[N@H+](Cc3ccccc3Br)C1)C2 ZINC000002485228 554226408 /nfs/dbraw/zinc/22/64/08/554226408.db2.gz XMSYYNBUKFUHCL-ZRZAMGCNSA-N 1 0 458.469 5.601 50 30 JKEARO CCCCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000008383631 554566924 /nfs/dbraw/zinc/56/69/24/554566924.db2.gz DUONLWRUAVBSBM-UHFFFAOYSA-N 1 0 477.801 9.379 50 30 JKEARO CCCCCCCCCC(=O)O[C@@H](C)C[N@H+](C)CC/C=C1/c2ccccc2CSc2ccccc21 ZINC000008386102 554569220 /nfs/dbraw/zinc/56/92/20/554569220.db2.gz QWHXCAADHKWWPH-GRWOLDDTSA-N 1 0 493.757 8.118 50 30 JKEARO Cc1ccc(N=C2[NH+]=C(N(C)C3(C(=S)Nc4ccc(C)cc4)CCCC3)N(C)C23CCCC3)cc1 ZINC000008397527 554572398 /nfs/dbraw/zinc/57/23/98/554572398.db2.gz OXMKIGVGMKFXSB-UHFFFAOYSA-N 1 0 487.717 6.632 50 30 JKEARO Cc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008400469 554575521 /nfs/dbraw/zinc/57/55/21/554575521.db2.gz FRFIDHMTNXAIBL-UNOMPAQXSA-N 1 0 453.365 5.143 50 30 JKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430782 554583878 /nfs/dbraw/zinc/58/38/78/554583878.db2.gz PINMQSYWYPCTPM-RBNVVWFDSA-N 1 0 483.450 5.783 50 30 JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1 ZINC000008757859 554659980 /nfs/dbraw/zinc/65/99/80/554659980.db2.gz RHBCJHIWKXPQJK-HSBSSIIGSA-N 1 0 491.635 5.829 50 30 JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1 ZINC000008770118 554670537 /nfs/dbraw/zinc/67/05/37/554670537.db2.gz AULOXSKXIGDYQL-VDZCTEQFSA-N 1 0 469.610 5.273 50 30 JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccccc1 ZINC000008771551 554671529 /nfs/dbraw/zinc/67/15/29/554671529.db2.gz HSBKRUINJNCCAM-BQJUAITNSA-N 1 0 481.571 5.351 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(CC)cc2)c(C)c1 ZINC000008816730 554698710 /nfs/dbraw/zinc/69/87/10/554698710.db2.gz KHVGDNLGTKXBNU-AREMUKBSSA-N 1 0 478.633 5.266 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000008817045 554699564 /nfs/dbraw/zinc/69/95/64/554699564.db2.gz TYMBAPZAWSAWQM-MHZLTWQESA-N 1 0 484.596 5.104 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 ZINC000008905412 554799987 /nfs/dbraw/zinc/79/99/87/554799987.db2.gz DANZQGMJKHVWJH-ZHHPLPSFSA-N 1 0 496.991 5.248 50 30 JKEARO COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC[NH+]3CCCCC3)c2C#N)cc1OC ZINC000009010289 554863821 /nfs/dbraw/zinc/86/38/21/554863821.db2.gz BGUSJWBLYJIXGP-UHFFFAOYSA-N 1 0 473.642 6.191 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009270391 555044550 /nfs/dbraw/zinc/04/45/50/555044550.db2.gz VPOJLUUVMXRBCI-VWLOTQADSA-N 1 0 499.051 5.747 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009270393 555044577 /nfs/dbraw/zinc/04/45/77/555044577.db2.gz VPOJLUUVMXRBCI-RUZDIDTESA-N 1 0 499.051 5.747 50 30 JKEARO C=CCN(C(=O)c1cccc(C(F)(F)F)c1)C1(C(=O)Nc2ccccc2)CC[NH+](C(C)C)CC1 ZINC000009716175 555449120 /nfs/dbraw/zinc/44/91/20/555449120.db2.gz HDXALMYYSRTSMV-UHFFFAOYSA-N 1 0 473.539 5.215 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013549776 555491020 /nfs/dbraw/zinc/49/10/20/555491020.db2.gz YISQZIUZKFBRJV-MUUNZHRXSA-N 1 0 498.623 5.412 50 30 JKEARO C=CC[C@H]1Cc2c(Br)cc(Br)c(Br)c2[C@H](CC=C)[NH2+]1 ZINC000019863788 555521142 /nfs/dbraw/zinc/52/11/42/555521142.db2.gz NYJWXZCVBOZRFZ-ZANVPECISA-N 1 0 450.012 5.682 50 30 biogenic,in-vitro JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccco1 ZINC000019923319 555540132 /nfs/dbraw/zinc/54/01/32/555540132.db2.gz WWZAQSUSFQPWJI-DEOSSOPVSA-N 1 0 452.595 5.459 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(CC)cc1 ZINC000019923310 555540136 /nfs/dbraw/zinc/54/01/36/555540136.db2.gz BVBUPZYILONMHG-MUUNZHRXSA-N 1 0 490.688 6.428 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000019923313 555540192 /nfs/dbraw/zinc/54/01/92/555540192.db2.gz OLYPQKFJCYKLQL-DEOSSOPVSA-N 1 0 468.663 5.927 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(O)c1 ZINC000019923338 555540239 /nfs/dbraw/zinc/54/02/39/555540239.db2.gz DGBRVNRRAZLTCI-SANMLTNESA-N 1 0 478.633 5.571 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019923356 555540243 /nfs/dbraw/zinc/54/02/43/555540243.db2.gz FYQQWMHBILUTED-SANMLTNESA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000019923371 555540252 /nfs/dbraw/zinc/54/02/52/555540252.db2.gz OCVBXWMQPRQHKX-RUZDIDTESA-N 1 0 464.606 5.263 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029578 555604905 /nfs/dbraw/zinc/60/49/05/555604905.db2.gz DEHRPYXSGIAXBT-RUZDIDTESA-N 1 0 464.606 5.127 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000020057827 555621060 /nfs/dbraw/zinc/62/10/60/555621060.db2.gz KQGMAZPHZJSCRN-HSZRJFAPSA-N 1 0 470.997 5.047 50 30 JKEARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCn4c5ccccc5oc4=S)ccc3n2)CC1 ZINC000020108695 555643810 /nfs/dbraw/zinc/64/38/10/555643810.db2.gz KIKASHBIPWWKBA-UHFFFAOYSA-N 1 0 475.618 5.641 50 30 JKEARO CCCc1cc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020129750 555655477 /nfs/dbraw/zinc/65/54/77/555655477.db2.gz MSIBBNQTKJIFEQ-UHFFFAOYSA-N 1 0 474.008 5.166 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020135359 555660110 /nfs/dbraw/zinc/66/01/10/555660110.db2.gz IHVMWBDOLOOXTO-JOCHJYFZSA-N 1 0 489.399 5.088 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000020149765 555665332 /nfs/dbraw/zinc/66/53/32/555665332.db2.gz ZXGZJALAQJQQMC-JOCHJYFZSA-N 1 0 497.389 5.115 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000020149958 555665725 /nfs/dbraw/zinc/66/57/25/555665725.db2.gz ZHVIFXNXTHJHOF-HSZRJFAPSA-N 1 0 466.965 5.396 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020192192 555693275 /nfs/dbraw/zinc/69/32/75/555693275.db2.gz FQQVIWBZUREXBA-DEOSSOPVSA-N 1 0 485.024 5.437 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000020192968 555693919 /nfs/dbraw/zinc/69/39/19/555693919.db2.gz CFNSGSSRGQAQKN-AREMUKBSSA-N 1 0 494.632 5.184 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2nc(-c3ccccc3)sc2C)[C@@H]1c1ccc(C)o1 ZINC000020219693 555715419 /nfs/dbraw/zinc/71/54/19/555715419.db2.gz MZKSNKVFRAQMCN-QHCPKHFHSA-N 1 0 493.629 5.330 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219750 555715840 /nfs/dbraw/zinc/71/58/40/555715840.db2.gz GRBTUDRNRHWWMJ-AREMUKBSSA-N 1 0 494.632 5.183 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000020229331 555719836 /nfs/dbraw/zinc/71/98/36/555719836.db2.gz FNCLJUXRLZYYNC-JOCHJYFZSA-N 1 0 491.415 5.312 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020230218 555720618 /nfs/dbraw/zinc/72/06/18/555720618.db2.gz CMKQQEKHFFFJHB-VWLOTQADSA-N 1 0 464.606 5.094 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020230288 555721034 /nfs/dbraw/zinc/72/10/34/555721034.db2.gz QEAXTOVJSUFXHC-VWLOTQADSA-N 1 0 464.606 5.129 50 30 JKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020233004 555723691 /nfs/dbraw/zinc/72/36/91/555723691.db2.gz GTCOUZPCUDTQRX-XMMPIXPASA-N 1 0 483.008 5.215 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020233389 555724292 /nfs/dbraw/zinc/72/42/92/555724292.db2.gz MFJSCUGOIGMRIH-SANMLTNESA-N 1 0 494.632 5.103 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020234250 555725934 /nfs/dbraw/zinc/72/59/34/555725934.db2.gz BXCMDFYYYDLPHM-QFIPXVFZSA-N 1 0 491.415 5.312 50 30 JKEARO C[C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)C=Cc2ccc(Cl)cc2Cl)CC1 ZINC000020241376 555736910 /nfs/dbraw/zinc/73/69/10/555736910.db2.gz BAABIFGTXNHFLE-GZGOLNNPSA-N 1 0 466.497 6.328 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020264530 555746922 /nfs/dbraw/zinc/74/69/22/555746922.db2.gz NKWODJQDRYNUBA-AREMUKBSSA-N 1 0 494.632 5.184 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020264618 555746938 /nfs/dbraw/zinc/74/69/38/555746938.db2.gz LDNVNJSUTURDKJ-NRFANRHFSA-N 1 0 461.389 5.222 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080790 556119095 /nfs/dbraw/zinc/11/90/95/556119095.db2.gz NCKMYVBBVSZZGJ-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080695 556119168 /nfs/dbraw/zinc/11/91/68/556119168.db2.gz BOFVEGWBWMDVHQ-AREMUKBSSA-N 1 0 492.660 5.611 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080825 556119172 /nfs/dbraw/zinc/11/91/72/556119172.db2.gz IOAMBFKMJDGRLL-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080945 556119440 /nfs/dbraw/zinc/11/94/40/556119440.db2.gz JMASQPKMGVNULT-RUZDIDTESA-N 1 0 464.606 5.047 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000024080887 556119494 /nfs/dbraw/zinc/11/94/94/556119494.db2.gz DDSMQHKXHFRXAI-VWLOTQADSA-N 1 0 464.606 5.012 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024081031 556119802 /nfs/dbraw/zinc/11/98/02/556119802.db2.gz BEYXFXSZGZHEKX-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116124 556122414 /nfs/dbraw/zinc/12/24/14/556122414.db2.gz OBZJBHAODNAYTP-SANMLTNESA-N 1 0 490.644 5.387 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 ZINC000012886570 556124589 /nfs/dbraw/zinc/12/45/89/556124589.db2.gz XLALVLYSXISYON-UKJKCSSNSA-N 1 0 485.668 5.701 50 30 biogenic JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000024192996 556126070 /nfs/dbraw/zinc/12/60/70/556126070.db2.gz MOYQSMIMNZFYPR-SANMLTNESA-N 1 0 482.536 5.365 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024303490 556128829 /nfs/dbraw/zinc/12/88/29/556128829.db2.gz DKSWQXKDJOVIMI-AREMUKBSSA-N 1 0 476.617 5.213 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 ZINC000025181683 556203356 /nfs/dbraw/zinc/20/33/56/556203356.db2.gz WWVVTYXIMJVPTC-SANMLTNESA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1 ZINC000025181900 556203368 /nfs/dbraw/zinc/20/33/68/556203368.db2.gz BGVOLTVIJVSQDH-QHCPKHFHSA-N 1 0 456.558 5.289 50 30 JKEARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000025583809 556226465 /nfs/dbraw/zinc/22/64/65/556226465.db2.gz CFOQMSXQRLVCHV-CVDCTZTESA-N 1 0 484.547 5.484 50 30 JKEARO Cc1cc(N2CC[NH+]([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000019288044 556337718 /nfs/dbraw/zinc/33/77/18/556337718.db2.gz XSTIKRDCXAETJK-LJAQVGFWSA-N 1 0 492.026 6.233 50 30 JKEARO COc1ccc(Br)cc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019682297 556359766 /nfs/dbraw/zinc/35/97/66/556359766.db2.gz WNEPDZYDHJVUAB-WPWMEQJKSA-N 1 0 462.391 5.179 50 30 JKEARO N#Cc1c2c(c(N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)n3c4ccccc4nc13)CCC2 ZINC000019707927 556361449 /nfs/dbraw/zinc/36/14/49/556361449.db2.gz AFLMNACJKVYYFD-UHFFFAOYSA-N 1 0 481.603 5.740 50 30 JKEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019808413 556379852 /nfs/dbraw/zinc/37/98/52/556379852.db2.gz DXDCHIUNAVRRNW-UHFFFAOYSA-N 1 0 487.651 6.486 50 30 JKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(OC)cc1 ZINC000038140900 563131224 /nfs/dbraw/zinc/13/12/24/563131224.db2.gz YNPKYHWFTVWXMK-UHFFFAOYSA-N 1 0 467.630 5.737 50 30 JKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1OC ZINC000038143449 563131626 /nfs/dbraw/zinc/13/16/26/563131626.db2.gz NAIMWHFIPOPPLX-UHFFFAOYSA-N 1 0 467.630 5.737 50 30 JKEARO N#Cc1ccc(CNC(=O)CCCCC[NH+]2CCN(c3ccccc3-c3ccccc3)CC2)cc1 ZINC000040424136 563142629 /nfs/dbraw/zinc/14/26/29/563142629.db2.gz BQEDZLDNNBDKDS-UHFFFAOYSA-N 1 0 466.629 5.224 50 30 in-vitro JKEARO Cc1ccc(OCC[NH+]2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000054290478 569589792 /nfs/dbraw/zinc/58/97/92/569589792.db2.gz RLCDINDNRHPAIC-UHFFFAOYSA-N 1 0 495.671 5.766 50 30 JKEARO c1ccc(Nc2ccc3c(c2)=[N+]2C(c4ccccc4)=C[C@H](c4ccccc4)C[C@@]2(c2ccccc2)N=3)cc1 ZINC000061967398 569609652 /nfs/dbraw/zinc/60/96/52/569609652.db2.gz SXLNDPHCVCMBHL-YDEJUKJNSA-N 1 0 489.622 7.414 50 30 JKEARO N#C[C@@]1(CCC[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc2CSc2ccccc21 ZINC000033878300 569636881 /nfs/dbraw/zinc/63/68/81/569636881.db2.gz NEXZESBWFRTDNE-PMERELPUSA-N 1 0 494.664 5.862 50 30 JKEARO C[NH+](C)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671307 569706035 /nfs/dbraw/zinc/70/60/35/569706035.db2.gz LMGZRJMGOUWRBT-QFIPXVFZSA-N 1 0 452.986 5.791 50 30 JKEARO CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671290 569706070 /nfs/dbraw/zinc/70/60/70/569706070.db2.gz HEGWVPIFWXSNIY-VWLOTQADSA-N 1 0 493.051 6.715 50 30 JKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671288 569706129 /nfs/dbraw/zinc/70/61/29/569706129.db2.gz HEGWVPIFWXSNIY-RUZDIDTESA-N 1 0 493.051 6.715 50 30 JKEARO COc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671629 569706179 /nfs/dbraw/zinc/70/61/79/569706179.db2.gz BYZSJHGAKFQFGD-HSZRJFAPSA-N 1 0 466.969 5.426 50 30 JKEARO CC[NH+](CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671595 569706184 /nfs/dbraw/zinc/70/61/84/569706184.db2.gz QAVUOHKGQBHXSS-XMMPIXPASA-N 1 0 481.040 6.571 50 30 JKEARO COc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671631 569706207 /nfs/dbraw/zinc/70/62/07/569706207.db2.gz BYZSJHGAKFQFGD-QHCPKHFHSA-N 1 0 466.969 5.426 50 30 JKEARO CCc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035671588 569706228 /nfs/dbraw/zinc/70/62/28/569706228.db2.gz RQYMPLWQZYSLDG-DEOSSOPVSA-N 1 0 464.997 5.980 50 30 JKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000035671609 569706274 /nfs/dbraw/zinc/70/62/74/569706274.db2.gz RTZBJTJNSYRMJN-DEOSSOPVSA-N 1 0 488.975 6.288 50 30 JKEARO N#Cc1cccc(C[N@@H+](Cc2cccn2Cc2cccc(C(F)(F)F)c2)C2CCCCC2)c1 ZINC000035841160 569714035 /nfs/dbraw/zinc/71/40/35/569714035.db2.gz DMPSFHAYRDWEDI-UHFFFAOYSA-N 1 0 451.536 6.762 50 30 JKEARO CCOC(=O)C1(c2ccccc2)CC[NH+](CC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000096562478 569741236 /nfs/dbraw/zinc/74/12/36/569741236.db2.gz GWQRFZXMBRTTID-HKBQPEDESA-N 1 0 496.676 6.089 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000097951147 569747260 /nfs/dbraw/zinc/74/72/60/569747260.db2.gz PFMOLLPOUMYRJS-HHHXNRCGSA-N 1 0 479.770 6.632 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(OCCC(C)C)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048792 569749926 /nfs/dbraw/zinc/74/99/26/569749926.db2.gz HGMJBYWICKBNLM-IOWSJCHKSA-N 1 0 481.721 6.776 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(OCCC(C)C)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048795 569750032 /nfs/dbraw/zinc/75/00/32/569750032.db2.gz HGMJBYWICKBNLM-JSOSNVBQSA-N 1 0 481.721 6.776 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301751 569759143 /nfs/dbraw/zinc/75/91/43/569759143.db2.gz GHTQNTRVSQBXMZ-XMMPIXPASA-N 1 0 484.040 5.648 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036301705 569759161 /nfs/dbraw/zinc/75/91/61/569759161.db2.gz KESLYCMZEXTAPU-DEOSSOPVSA-N 1 0 496.051 6.174 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301749 569759189 /nfs/dbraw/zinc/75/91/89/569759189.db2.gz GHTQNTRVSQBXMZ-DEOSSOPVSA-N 1 0 484.040 5.648 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301830 569759198 /nfs/dbraw/zinc/75/91/98/569759198.db2.gz LEEXCTGITSPXKP-DEOSSOPVSA-N 1 0 466.025 6.166 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316115 569762179 /nfs/dbraw/zinc/76/21/79/569762179.db2.gz SCBQWPKHOOYLNV-JOCHJYFZSA-N 1 0 485.575 5.179 50 30 JKEARO CCCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCCC)cc2)cc1 ZINC000100501952 569762707 /nfs/dbraw/zinc/76/27/07/569762707.db2.gz MFWMLBMDMBYZKM-UHFFFAOYSA-N 1 0 451.719 9.710 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316356 569762781 /nfs/dbraw/zinc/76/27/81/569762781.db2.gz BFXSDVONWIPWTC-DEOSSOPVSA-N 1 0 493.648 5.257 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316397 569762868 /nfs/dbraw/zinc/76/28/68/569762868.db2.gz ZIZZEPHWHZTYEQ-LADGPHEKSA-N 1 0 493.648 5.400 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316493 569762961 /nfs/dbraw/zinc/76/29/61/569762961.db2.gz FZTLDFUKPGVRFJ-HSZRJFAPSA-N 1 0 479.596 5.142 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316476 569763042 /nfs/dbraw/zinc/76/30/42/569763042.db2.gz PMNRLCRMKBHIGR-QFIPXVFZSA-N 1 0 467.585 5.142 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316459 569763049 /nfs/dbraw/zinc/76/30/49/569763049.db2.gz IAHPDYDFRQVJHO-HSZRJFAPSA-N 1 0 481.612 5.388 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316473 569763098 /nfs/dbraw/zinc/76/30/98/569763098.db2.gz SEZOTZIIFBDAHH-QFIPXVFZSA-N 1 0 451.586 5.905 50 30 JKEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340318 569763742 /nfs/dbraw/zinc/76/37/42/569763742.db2.gz NAVPXOBXKDHLSO-HHHXNRCGSA-N 1 0 470.661 5.109 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000036341988 569765033 /nfs/dbraw/zinc/76/50/33/569765033.db2.gz WNFKEFDJZWTUIK-QPPBQGQZSA-N 1 0 479.621 5.146 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345974 569768556 /nfs/dbraw/zinc/76/85/56/569768556.db2.gz WBOWHYXDRVDKQA-HSZRJFAPSA-N 1 0 467.585 5.134 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346473 569769906 /nfs/dbraw/zinc/76/99/06/569769906.db2.gz OXFPMJSXIVLJHS-DEOSSOPVSA-N 1 0 493.648 5.571 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346474 569769964 /nfs/dbraw/zinc/76/99/64/569769964.db2.gz OXFPMJSXIVLJHS-XMMPIXPASA-N 1 0 493.648 5.571 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346543 569770114 /nfs/dbraw/zinc/77/01/14/569770114.db2.gz PKPYEFKYAYFYMU-VWLOTQADSA-N 1 0 459.634 6.075 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346727 569770658 /nfs/dbraw/zinc/77/06/58/569770658.db2.gz GIMZUJFJBDHHKQ-HSZRJFAPSA-N 1 0 453.533 5.543 50 30 JKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000036377873 569773679 /nfs/dbraw/zinc/77/36/79/569773679.db2.gz FHYUHJYICOJCMI-YAIXVDIYSA-N 1 0 495.728 6.210 50 30 JKEARO CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2c1[C@H](O)CC(C)(C)C2 ZINC000101266543 569788512 /nfs/dbraw/zinc/78/85/12/569788512.db2.gz CQWWSXXFQVUQHH-MUUNZHRXSA-N 1 0 466.754 9.134 50 30 JKEARO CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2c1[C@@H](O)CC(C)(C)C2 ZINC000101266541 569788566 /nfs/dbraw/zinc/78/85/66/569788566.db2.gz CQWWSXXFQVUQHH-NDEPHWFRSA-N 1 0 466.754 9.134 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(Br)cc1)[C@H](C[NH2+]CCCCO)c1ccccc1 ZINC000101453227 569797725 /nfs/dbraw/zinc/79/77/25/569797725.db2.gz RHQMPSDQVJABDP-FTJBHMTQSA-N 1 0 476.499 6.143 50 30 JKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102169737 569810585 /nfs/dbraw/zinc/81/05/85/569810585.db2.gz OUHVLFFLVJZTRA-MOBKVPTQSA-N 1 0 491.415 5.012 50 30 JKEARO CCCCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000102930121 569827972 /nfs/dbraw/zinc/82/79/72/569827972.db2.gz LWARCKMYLPKMSD-UHFFFAOYSA-N 1 0 459.700 6.055 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930779 569828278 /nfs/dbraw/zinc/82/82/78/569828278.db2.gz DWMPGVMNGDYFHK-DFXXOVSGSA-N 1 0 498.623 5.256 50 30 JKEARO CCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C1CC1 ZINC000102995590 569830907 /nfs/dbraw/zinc/83/09/07/569830907.db2.gz BVHKPFALAKCFIT-UHFFFAOYSA-N 1 0 497.703 5.703 50 30 JKEARO CCCCCCCCCCCC[N+](C)(C)Cc1cc(P(=O)(OC(C)C)OC(C)C)no1 ZINC000103005856 569831524 /nfs/dbraw/zinc/83/15/24/569831524.db2.gz LJTGUYOWHFCBKC-UHFFFAOYSA-N 1 0 459.632 6.840 50 30 JKEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cn2)cc1 ZINC000043191315 569838170 /nfs/dbraw/zinc/83/81/70/569838170.db2.gz FMDHPBAHYWFTHW-UHFFFAOYSA-O 1 0 491.493 5.890 50 30 JKEARO C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105001237 569848885 /nfs/dbraw/zinc/84/88/85/569848885.db2.gz OEUWUHMNBXLHFO-DQEYMECFSA-N 1 0 491.632 5.290 50 30 JKEARO C=CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001414 569848966 /nfs/dbraw/zinc/84/89/66/569848966.db2.gz FXIXWDAPWYELSF-AHWVRZQESA-N 1 0 475.633 5.535 50 30 JKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@]312 ZINC000108235017 569859171 /nfs/dbraw/zinc/85/91/71/569859171.db2.gz LOSMUTSGWVORLE-CLVYEWFDSA-N 1 0 463.618 5.111 50 30 biogenic JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169681960 569871001 /nfs/dbraw/zinc/87/10/01/569871001.db2.gz XVBZZLWECWBRRH-GMAHTHKFSA-N 1 0 463.622 5.816 50 30 JKEARO Cc1ccc([C@H](CC[NH2+]C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 ZINC000230009805 570043370 /nfs/dbraw/zinc/04/33/70/570043370.db2.gz AVLGIVLUSURHOE-VILFDAGISA-N 1 0 463.618 5.227 50 30 biogenic JKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccccc3)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239377987 570051355 /nfs/dbraw/zinc/05/13/55/570051355.db2.gz OIYSDAXUGPPGTE-WXIRGHQISA-N 1 0 459.997 5.494 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc21 ZINC000245253549 570059575 /nfs/dbraw/zinc/05/95/75/570059575.db2.gz HBUSAPPKXSJFPL-FKECOHNISA-N 1 0 482.668 6.718 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245327528 570065351 /nfs/dbraw/zinc/06/53/51/570065351.db2.gz JYTXCUZKLRTOQR-AZGAKELHSA-N 1 0 498.733 5.545 50 30 JKEARO C=CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245330648 570066971 /nfs/dbraw/zinc/06/69/71/570066971.db2.gz ZYCFJGRYFCUHGF-AZGAKELHSA-N 1 0 493.623 5.674 50 30 JKEARO Br/C(C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1 ZINC000252429379 570080400 /nfs/dbraw/zinc/08/04/00/570080400.db2.gz ISGBSPLELUKAAH-FFROYRAFSA-N 1 0 458.403 5.796 50 30 JKEARO CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 ZINC000252460222 570081217 /nfs/dbraw/zinc/08/12/17/570081217.db2.gz CSBFMGIPKLOZLJ-PKZQBKLLSA-N 1 0 450.772 8.200 50 30 biogenic JKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CC[C@@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 ZINC000252693875 570094587 /nfs/dbraw/zinc/09/45/87/570094587.db2.gz GOLCHXGJBJEBAJ-VILFDAGISA-N 1 0 463.618 5.113 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499830 570101088 /nfs/dbraw/zinc/10/10/88/570101088.db2.gz PCQOCZFRNWALDD-OEPKYNSYSA-N 1 0 455.683 5.942 50 30 biogenic JKEARO CCCCCCCCCCOC(=O)C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000103007118 717146192 /nfs/dbraw/zinc/14/61/92/717146192.db2.gz CFPMTXSRBRJDDD-UHFFFAOYSA-N 1 0 498.684 5.226 50 30 JKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C3CCCCC3)CC2)c1Cc1ccccc1 ZINC000001738919 194132782 /nfs/dbraw/zinc/13/27/82/194132782.db2.gz YSVYYNDBLUAYOO-UHFFFAOYSA-N 1 0 463.629 5.713 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000012657578 195078714 /nfs/dbraw/zinc/07/87/14/195078714.db2.gz OLOFWUNVOSMYMV-UAHJUHPCSA-N 1 0 499.695 5.949 50 30 biogenic JKEARO c1[nH]c2ccc(C[C@H]3CO3)cc2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000020791510 195225832 /nfs/dbraw/zinc/22/58/32/195225832.db2.gz XRPVTUJELVMDEK-LJAQVGFWSA-N 1 0 458.605 6.233 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl ZINC000102506956 130161361 /nfs/dbraw/zinc/16/13/61/130161361.db2.gz AEZNQILYXNSHTH-HOGKFDNTSA-N 1 0 491.415 5.074 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102509535 130163395 /nfs/dbraw/zinc/16/33/95/130163395.db2.gz FOXWBAYLXMIUII-NXLSWJSLSA-N 1 0 485.024 5.201 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102533031 130186392 /nfs/dbraw/zinc/18/63/92/130186392.db2.gz CNULYUZUPPINFU-CJJGVWJISA-N 1 0 478.633 5.246 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102542070 130198111 /nfs/dbraw/zinc/19/81/11/130198111.db2.gz PDBYTLXGPLDMNG-SBXHHDGASA-N 1 0 485.024 5.201 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccccc1 ZINC000102857363 130327185 /nfs/dbraw/zinc/32/71/85/130327185.db2.gz LVTPXLFZCYSBDP-TXTDGAROSA-N 1 0 498.623 5.338 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C ZINC000102892530 130374852 /nfs/dbraw/zinc/37/48/52/130374852.db2.gz YGXKPDCMHBADGX-HOGKFDNTSA-N 1 0 491.415 5.072 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102926304 130397567 /nfs/dbraw/zinc/39/75/67/130397567.db2.gz SDSBRKLRGUKKIL-CZNAVJSXSA-N 1 0 478.633 5.102 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102926300 130397730 /nfs/dbraw/zinc/39/77/30/130397730.db2.gz SDSBRKLRGUKKIL-CJJGVWJISA-N 1 0 478.633 5.102 50 30 JKEARO C=C(C)C[N@@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1c(F)cccc1Cl ZINC000011782960 518599518 /nfs/dbraw/zinc/59/95/18/518599518.db2.gz JQOXOEHLESOFHD-UHFFFAOYSA-N 1 0 475.973 5.526 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036310126 518713295 /nfs/dbraw/zinc/71/32/95/518713295.db2.gz JYTXCUZKLRTOQR-AOYPEHQESA-N 1 0 498.733 5.545 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036304998 518715291 /nfs/dbraw/zinc/71/52/91/518715291.db2.gz KMWHAEQQAIDKKN-OAQYLSRUSA-N 1 0 451.998 5.824 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304636 518715818 /nfs/dbraw/zinc/71/58/18/518715818.db2.gz DGOGLQCSTOJOAC-XMMPIXPASA-N 1 0 461.606 5.521 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[nH]1)C1CCCCC1 ZINC000036207909 518718098 /nfs/dbraw/zinc/71/80/98/518718098.db2.gz TVCZYTYWUCGAFP-HXUWFJFHSA-N 1 0 467.635 5.122 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1)C(C)C ZINC000036303449 518719077 /nfs/dbraw/zinc/71/90/77/518719077.db2.gz ROSIKQWVIWVRCW-HSZRJFAPSA-N 1 0 451.586 5.904 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305093 518722392 /nfs/dbraw/zinc/72/23/92/518722392.db2.gz NIBZJJPLTQXYHH-QFIPXVFZSA-N 1 0 470.013 5.308 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309682 518724409 /nfs/dbraw/zinc/72/44/09/518724409.db2.gz VGKSYHKCHZTQLB-DHLKQENFSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305000 518725387 /nfs/dbraw/zinc/72/53/87/518725387.db2.gz KMWHAEQQAIDKKN-NRFANRHFSA-N 1 0 451.998 5.824 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304275 518725532 /nfs/dbraw/zinc/72/55/32/518725532.db2.gz HIHJRUXXXVXRJU-QHCPKHFHSA-N 1 0 467.560 5.790 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304638 518726500 /nfs/dbraw/zinc/72/65/00/518726500.db2.gz DGOGLQCSTOJOAC-DEOSSOPVSA-N 1 0 461.606 5.521 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246132 518983207 /nfs/dbraw/zinc/98/32/07/518983207.db2.gz GAOWZKHLHRPHKH-MHZLTWQESA-N 1 0 489.660 5.316 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305241 518985654 /nfs/dbraw/zinc/98/56/54/518985654.db2.gz HYTOSXIQVNXUDO-QHCPKHFHSA-N 1 0 482.024 5.308 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307955 518985783 /nfs/dbraw/zinc/98/57/83/518985783.db2.gz BUZZLWQBRZNIGR-DEOSSOPVSA-N 1 0 493.623 5.703 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304121 518986800 /nfs/dbraw/zinc/98/68/00/518986800.db2.gz IDTBORHVPYJIPB-QFIPXVFZSA-N 1 0 471.548 5.025 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303987 518993096 /nfs/dbraw/zinc/99/30/96/518993096.db2.gz BXFDMUOLXRGXQM-HSZRJFAPSA-N 1 0 485.575 5.273 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305059 518994450 /nfs/dbraw/zinc/99/44/50/518994450.db2.gz RAUIFTRRPFVDLE-JOCHJYFZSA-N 1 0 482.024 5.308 50 30 JKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009184925 519047541 /nfs/dbraw/zinc/04/75/41/519047541.db2.gz WHJHQKBCSUXEGH-NXLSWJSLSA-N 1 0 483.008 5.058 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC([C@@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1 ZINC000014993603 519069211 /nfs/dbraw/zinc/06/92/11/519069211.db2.gz XPGFKAHFGYLJGC-GDLZYMKVSA-N 1 0 490.688 5.350 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC([C@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1 ZINC000014993601 519069977 /nfs/dbraw/zinc/06/99/77/519069977.db2.gz XPGFKAHFGYLJGC-LJAQVGFWSA-N 1 0 490.688 5.350 50 30 JKEARO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000020437540 519120211 /nfs/dbraw/zinc/12/02/11/519120211.db2.gz MOZCVQOVZRVCHR-UHFFFAOYSA-N 1 0 486.019 5.251 50 30 JKEARO C=CCn1c(SCC2CCCCC2)nnc1C1CC[NH+](Cc2ccc3nccnc3c2)CC1 ZINC000012333246 519233714 /nfs/dbraw/zinc/23/37/14/519233714.db2.gz KXFAYKCPNLXPNR-UHFFFAOYSA-N 1 0 462.667 5.459 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)c(C)c2)CC1 ZINC000012331233 519243104 /nfs/dbraw/zinc/24/31/04/519243104.db2.gz ZGUAYIUJPDQCAA-UHFFFAOYSA-N 1 0 483.081 6.106 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000015067772 519243129 /nfs/dbraw/zinc/24/31/29/519243129.db2.gz ZBFJGIQFWMAPKT-UHFFFAOYSA-N 1 0 497.064 5.561 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(COC)o2)CC1 ZINC000014884130 519243398 /nfs/dbraw/zinc/24/33/98/519243398.db2.gz VDLZCKOPFHZCIA-UHFFFAOYSA-N 1 0 473.042 5.529 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OCC)cc2)CC1 ZINC000012098413 519244060 /nfs/dbraw/zinc/24/40/60/519244060.db2.gz PAIOIFMMBSNRMA-UHFFFAOYSA-N 1 0 483.081 6.188 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308848 519297817 /nfs/dbraw/zinc/29/78/17/519297817.db2.gz AJSXTHRZSVCYOQ-MUUNZHRXSA-N 1 0 463.597 6.076 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H]1CCCO1 ZINC000036308816 519298729 /nfs/dbraw/zinc/29/87/29/519298729.db2.gz UYKMXNCWHIEUAF-UFHPHHKVSA-N 1 0 461.606 5.106 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009271498 519778551 /nfs/dbraw/zinc/77/85/51/519778551.db2.gz YEARGLMJGPSZLP-RUZDIDTESA-N 1 0 478.633 5.301 50 30 JKEARO CC(C)c1cc(N2CC[NH+](CCOc3cccc4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000020461950 519833103 /nfs/dbraw/zinc/83/31/03/519833103.db2.gz YBYHCAJPAFPGMX-UHFFFAOYSA-N 1 0 489.623 5.837 50 30 JKEARO CCCCCCCCCCCC[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCC1 ZINC000068576520 520015340 /nfs/dbraw/zinc/01/53/40/520015340.db2.gz DOAYDOITGLLPRC-UHFFFAOYSA-O 1 0 486.548 7.020 50 30 JKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731136 520258039 /nfs/dbraw/zinc/25/80/39/520258039.db2.gz OJJRMSVVOSYAKZ-SANMLTNESA-N 1 0 496.623 5.623 50 30 JKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000016806202 520258945 /nfs/dbraw/zinc/25/89/45/520258945.db2.gz JICWFQHVJSSBHU-AREMUKBSSA-N 1 0 478.633 5.566 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000009334079 520318491 /nfs/dbraw/zinc/31/84/91/520318491.db2.gz IPZHQZVPQOVUIK-CZNAVJSXSA-N 1 0 494.632 5.028 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000016729369 520325702 /nfs/dbraw/zinc/32/57/02/520325702.db2.gz KULJWYFYOXYFOZ-AREMUKBSSA-N 1 0 478.633 5.402 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009007921 520419516 /nfs/dbraw/zinc/41/95/16/520419516.db2.gz ABRITPNTGWZCCJ-SBXHHDGASA-N 1 0 485.024 5.282 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009178297 520420434 /nfs/dbraw/zinc/42/04/34/520420434.db2.gz VPPMYSHQMVIIBK-CJJGVWJISA-N 1 0 494.632 5.026 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000016735529 520422491 /nfs/dbraw/zinc/42/24/91/520422491.db2.gz PIFPMCNTPDRNDU-RUZDIDTESA-N 1 0 498.620 5.086 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009065069 520429954 /nfs/dbraw/zinc/42/99/54/520429954.db2.gz VPPMYSHQMVIIBK-CZNAVJSXSA-N 1 0 494.632 5.026 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000016735526 520432005 /nfs/dbraw/zinc/43/20/05/520432005.db2.gz PIFPMCNTPDRNDU-VWLOTQADSA-N 1 0 498.620 5.086 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009046205 520468163 /nfs/dbraw/zinc/46/81/63/520468163.db2.gz MHAYAOBRQHBZJZ-CJJGVWJISA-N 1 0 494.632 5.028 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271381 520469241 /nfs/dbraw/zinc/46/92/41/520469241.db2.gz KAQYOAPWXKPYCA-NXLSWJSLSA-N 1 0 485.024 5.282 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009046206 520470206 /nfs/dbraw/zinc/47/02/06/520470206.db2.gz MHAYAOBRQHBZJZ-CZNAVJSXSA-N 1 0 494.632 5.028 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 ZINC000019923331 520493449 /nfs/dbraw/zinc/49/34/49/520493449.db2.gz FSDALPAMCFHSPN-VWLOTQADSA-N 1 0 463.622 5.261 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000015415781 520493834 /nfs/dbraw/zinc/49/38/34/520493834.db2.gz IFJZPBUYDKGZLR-XMMPIXPASA-N 1 0 484.040 5.606 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(CC)cc1 ZINC000019923309 520493865 /nfs/dbraw/zinc/49/38/65/520493865.db2.gz BVBUPZYILONMHG-NDEPHWFRSA-N 1 0 490.688 6.428 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1 ZINC000016736906 520494684 /nfs/dbraw/zinc/49/46/84/520494684.db2.gz JOTFVVRGQSNDOX-DEOSSOPVSA-N 1 0 470.585 5.598 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009234497 520597816 /nfs/dbraw/zinc/59/78/16/520597816.db2.gz DEYKONUTSONGDU-NPJIAGGLSA-N 1 0 478.633 5.146 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009275129 520598545 /nfs/dbraw/zinc/59/85/45/520598545.db2.gz IHKPOEZYMISGQO-NXLSWJSLSA-N 1 0 485.024 5.281 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009244315 520651447 /nfs/dbraw/zinc/65/14/47/520651447.db2.gz PWUNWUDYDNEPHW-SBXHHDGASA-N 1 0 485.024 5.138 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009046272 520651590 /nfs/dbraw/zinc/65/15/90/520651590.db2.gz CTGZMSCIJNBIOC-CZNAVJSXSA-N 1 0 478.633 5.361 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1C ZINC000009070343 520860701 /nfs/dbraw/zinc/86/07/01/520860701.db2.gz NTTIICDBPLZABM-VWLOTQADSA-N 1 0 482.596 5.233 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016733444 520876713 /nfs/dbraw/zinc/87/67/13/520876713.db2.gz AZFNNWJOJJZUFF-VWLOTQADSA-N 1 0 499.051 5.782 50 30 JKEARO COc1ccc(-n2c(/[NH+]=C/N(C)C)c(C#N)s/c2=N\C(=N\c2ccccc2)c2ccc(C)cc2)cc1 ZINC000006158258 523308603 /nfs/dbraw/zinc/30/86/03/523308603.db2.gz JZSLZEKAOIOPPB-TXBVYGKPSA-N 1 0 494.624 5.628 50 30 JKEARO COc1ccc(C(=O)C(C(=S)Nc2ccc(C)c(C)c2)[n+]2cn(C)c3ccccc32)cc1OC ZINC000015978437 523535274 /nfs/dbraw/zinc/53/52/74/523535274.db2.gz WHSHNUWXZYPGRL-UHFFFAOYSA-O 1 0 474.606 5.151 50 30 JKEARO C[NH+](C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000009483398 524056587 /nfs/dbraw/zinc/05/65/87/524056587.db2.gz GAXONODNFLPKFH-MHZLTWQESA-N 1 0 495.067 5.024 50 30 JKEARO Cc1cc(C)cc(NC(=NC(=O)c2cccc(Cl)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000015729035 524410183 /nfs/dbraw/zinc/41/01/83/524410183.db2.gz MCSDZYQGYTXICI-UHFFFAOYSA-N 1 0 453.030 5.515 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccs3)cc2)c1 ZINC000009185698 524446241 /nfs/dbraw/zinc/44/62/41/524446241.db2.gz XCJCNKMPCXIWAC-VWLOTQADSA-N 1 0 490.625 5.166 50 30 JKEARO Cc1cc2nc3cc(C)c(NN=C4c5ccccc5C=CC4=O)cc3[n+](-c3ccccc3)c2cc1N ZINC000003846898 525679166 /nfs/dbraw/zinc/67/91/66/525679166.db2.gz HRLSPYMPNUYHEF-UHFFFAOYSA-O 1 0 470.556 5.276 50 30 JKEARO Cc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000033293575 526088605 /nfs/dbraw/zinc/08/86/05/526088605.db2.gz FRFIDHMTNXAIBL-XDHOZWIPSA-N 1 0 453.365 5.143 50 30 JKEARO Cc1cc(C(=O)C(C(=S)NCc2ccccc2)[n+]2ccccc2)c(C)n1CCc1ccc(F)cc1 ZINC000003303328 526197300 /nfs/dbraw/zinc/19/73/00/526197300.db2.gz NNFKUWVNMQVUPX-UHFFFAOYSA-O 1 0 486.636 5.503 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)c(C)n1Cc1cccs1 ZINC000014357067 526197353 /nfs/dbraw/zinc/19/73/53/526197353.db2.gz PVOINBFVAYEEMQ-UHFFFAOYSA-O 1 0 474.675 6.170 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000009312945 526199021 /nfs/dbraw/zinc/19/90/21/526199021.db2.gz YUTFNZGHPCRFMK-JOCHJYFZSA-N 1 0 491.415 5.229 50 30 JKEARO Cc1ccc2ccccc2c1C[NH+]1CCN(c2cc(C(C)C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000020439654 526239532 /nfs/dbraw/zinc/23/95/32/526239532.db2.gz OJSSURURDKJWCT-UHFFFAOYSA-N 1 0 473.624 6.266 50 30 JKEARO Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Cl)cc3)c3[n+]2CCCCC3)c1 ZINC000015961062 526248819 /nfs/dbraw/zinc/24/88/19/526248819.db2.gz IWXBAJCOPJEWBU-UHFFFAOYSA-N 1 0 453.006 5.444 50 30 JKEARO Cc1nn(CCC(=[NH2+])NOC(=O)c2cc(Cl)cc(Cl)c2)c(C)c1Oc1ccc(Cl)cc1 ZINC000012340405 526275521 /nfs/dbraw/zinc/27/55/21/526275521.db2.gz JAGDRYZNCUMOQJ-UHFFFAOYSA-N 1 0 481.767 5.772 50 30 JKEARO O=C(Nc1ccc(SC(F)(F)F)cc1)ON=C1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1cccs1 ZINC000020443582 527258052 /nfs/dbraw/zinc/25/80/52/527258052.db2.gz BRJKTTMKPRJCSY-CALCHBBNSA-N 1 0 469.554 6.482 50 30 JKEARO CCCCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)C[NH+]2CCCCC2)c1 ZINC000095828101 534987720 /nfs/dbraw/zinc/98/77/20/534987720.db2.gz VZPQKRWFMVMLSI-UHFFFAOYSA-N 1 0 459.675 5.925 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102646100 535507694 /nfs/dbraw/zinc/50/76/94/535507694.db2.gz FEFJAEOFGIKZDC-MNEKTFPPSA-N 1 0 490.644 5.287 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102861798 535508920 /nfs/dbraw/zinc/50/89/20/535508920.db2.gz IEQPEAWYQZFFMO-HOGKFDNTSA-N 1 0 483.678 5.211 50 30 JKEARO COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1OC ZINC000096498750 536658021 /nfs/dbraw/zinc/65/80/21/536658021.db2.gz RTSQRIZVMPEGSS-BMGIKKBBSA-N 1 0 492.660 5.530 50 30 JKEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000002083326 554028811 /nfs/dbraw/zinc/02/88/11/554028811.db2.gz WABVHZYVDHZQIC-NDEPHWFRSA-N 1 0 472.632 7.163 50 30 JKEARO C[NH+](C)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](CC(C#N)C#N)C(=O)c1ccccc1 ZINC000002346168 554158983 /nfs/dbraw/zinc/15/89/83/554158983.db2.gz LJSDVNGNHSUNGO-KCHLEUMXSA-N 1 0 463.581 5.383 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000008430801 554583863 /nfs/dbraw/zinc/58/38/63/554583863.db2.gz BGGSVFZYIPFEIN-FLSMSTFGSA-N 1 0 467.407 5.147 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)cc2)c1 ZINC000008739641 554641485 /nfs/dbraw/zinc/64/14/85/554641485.db2.gz PWUFEIFIVYHBML-MHZLTWQESA-N 1 0 484.596 5.104 50 30 JKEARO CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008789571 554682076 /nfs/dbraw/zinc/68/20/76/554682076.db2.gz XRKFVYSOSJXHRG-FYKWJRINSA-N 1 0 481.721 6.498 50 30 biogenic JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008816906 554699014 /nfs/dbraw/zinc/69/90/14/554699014.db2.gz ZOIYKWPVGXUJKR-DEOSSOPVSA-N 1 0 485.024 5.357 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000008818015 554701417 /nfs/dbraw/zinc/70/14/17/554701417.db2.gz TYMBAPZAWSAWQM-HHHXNRCGSA-N 1 0 484.596 5.104 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008898941 554789800 /nfs/dbraw/zinc/78/98/00/554789800.db2.gz PFPVWEYDTDZKNH-RUZDIDTESA-N 1 0 478.633 5.303 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(CC)cc2)cc1C ZINC000008905265 554799696 /nfs/dbraw/zinc/79/96/96/554799696.db2.gz MTVMXVGRSIYPND-SANMLTNESA-N 1 0 478.633 5.266 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000008980360 554846614 /nfs/dbraw/zinc/84/66/14/554846614.db2.gz PDBYTLXGPLDMNG-NXLSWJSLSA-N 1 0 485.024 5.201 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000008985102 554848609 /nfs/dbraw/zinc/84/86/09/554848609.db2.gz QNIIMUJJKMATJQ-SBXHHDGASA-N 1 0 460.574 5.104 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 ZINC000009034034 554868353 /nfs/dbraw/zinc/86/83/53/554868353.db2.gz RMMPWNARLUDWQX-PJSDMSBPSA-N 1 0 465.678 5.707 50 30 biogenic JKEARO CC[NH+](CC)CCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n21 ZINC000009308466 555082285 /nfs/dbraw/zinc/08/22/85/555082285.db2.gz ITBVXNJFOPVWHW-UHFFFAOYSA-N 1 0 460.025 6.056 50 30 JKEARO C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\c1ccc(OCc2ccccc2)cc1 ZINC000019835392 555506775 /nfs/dbraw/zinc/50/67/75/555506775.db2.gz JURPNTGWHCXWJW-FEZSWGLMSA-N 1 0 461.609 6.007 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019911738 555538068 /nfs/dbraw/zinc/53/80/68/555538068.db2.gz NLDFIUDSGRZBIW-UHFFFAOYSA-N 1 0 459.597 5.705 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCC)cc1 ZINC000019923362 555540197 /nfs/dbraw/zinc/54/01/97/555540197.db2.gz CULGVMJQWWXWQH-MHZLTWQESA-N 1 0 492.660 5.956 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000019938447 555556563 /nfs/dbraw/zinc/55/65/63/555556563.db2.gz XLBYLVWZUZUKAI-AFMDSPMNSA-N 1 0 490.644 5.228 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000019938449 555556600 /nfs/dbraw/zinc/55/66/00/555556600.db2.gz XLBYLVWZUZUKAI-NIYFSFCBSA-N 1 0 490.644 5.228 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000019938556 555556892 /nfs/dbraw/zinc/55/68/92/555556892.db2.gz OWBQYRSXAHYYNC-FQEVSTJZSA-N 1 0 491.813 5.023 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000019939609 555557858 /nfs/dbraw/zinc/55/78/58/555557858.db2.gz JIEVOPXGKXCCSW-SANMLTNESA-N 1 0 486.568 5.018 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019958087 555572124 /nfs/dbraw/zinc/57/21/24/555572124.db2.gz TXKGWLWCPHOBEN-QHCPKHFHSA-N 1 0 470.997 5.047 50 30 JKEARO CCC[C@@H]1[C@H](c2ccc(OC)cc2)[NH2+][C@@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 ZINC000013750556 555609332 /nfs/dbraw/zinc/60/93/32/555609332.db2.gz BKJQDSATKUPWJM-XAZDILKDSA-N 1 0 455.598 5.679 50 30 JKEARO COc1ccc(-c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC ZINC000013759148 555612232 /nfs/dbraw/zinc/61/22/32/555612232.db2.gz LFTYTAMAUFKSAU-UHFFFAOYSA-N 1 0 480.568 5.142 50 30 JKEARO Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(Cl)c(Cl)c4)n4c3CCC4)n2)cc1 ZINC000013769515 555614096 /nfs/dbraw/zinc/61/40/96/555614096.db2.gz GLJHAJCJBPBNLQ-UHFFFAOYSA-O 1 0 484.432 5.766 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc(C(F)(F)F)c1 ZINC000013778854 555617817 /nfs/dbraw/zinc/61/78/17/555617817.db2.gz MAZIWPQEJNCQLD-UHFFFAOYSA-O 1 0 455.287 5.353 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020080677 555629397 /nfs/dbraw/zinc/62/93/97/555629397.db2.gz XADJOOOCPHOENS-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020103082 555635270 /nfs/dbraw/zinc/63/52/70/555635270.db2.gz HUOQFEDPSDCVNR-JOCHJYFZSA-N 1 0 491.415 5.231 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020135054 555659730 /nfs/dbraw/zinc/65/97/30/555659730.db2.gz DWUCDGJTDREORI-HXUWFJFHSA-N 1 0 465.352 5.053 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020135355 555660090 /nfs/dbraw/zinc/66/00/90/555660090.db2.gz IHVMWBDOLOOXTO-QFIPXVFZSA-N 1 0 489.399 5.088 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020150086 555666035 /nfs/dbraw/zinc/66/60/35/555666035.db2.gz BFAUPUIVOXHUOJ-RUZDIDTESA-N 1 0 474.601 5.650 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1Cl ZINC000020150073 555666060 /nfs/dbraw/zinc/66/60/60/555666060.db2.gz CXSAZPARZKQSDF-HSZRJFAPSA-N 1 0 470.997 5.049 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccs2)cc1Cl ZINC000020150126 555666368 /nfs/dbraw/zinc/66/63/68/555666368.db2.gz YPVSRJDAJQFGMO-NRFANRHFSA-N 1 0 477.026 5.110 50 30 JKEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000020167409 555677698 /nfs/dbraw/zinc/67/76/98/555677698.db2.gz ISAPDQSFIOXFOE-OAQYLSRUSA-N 1 0 461.389 5.140 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020172016 555681324 /nfs/dbraw/zinc/68/13/24/555681324.db2.gz ZNBWFQGHKVVQTH-HSZRJFAPSA-N 1 0 452.570 5.043 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020191423 555692635 /nfs/dbraw/zinc/69/26/35/555692635.db2.gz RIYVIRGWDIXYLC-HSZRJFAPSA-N 1 0 454.998 5.384 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000020192964 555693941 /nfs/dbraw/zinc/69/39/41/555693941.db2.gz CFNSGSSRGQAQKN-SANMLTNESA-N 1 0 494.632 5.184 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020193036 555693996 /nfs/dbraw/zinc/69/39/96/555693996.db2.gz VVILKOZNZXMZAF-VWLOTQADSA-N 1 0 499.051 5.782 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 ZINC000020219864 555716405 /nfs/dbraw/zinc/71/64/05/555716405.db2.gz LYKDVAPDWYWMSO-JOCHJYFZSA-N 1 0 482.964 5.015 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229370 555719742 /nfs/dbraw/zinc/71/97/42/555719742.db2.gz WSLSDGWKCUGIBB-XMMPIXPASA-N 1 0 485.024 5.439 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231151 555721354 /nfs/dbraw/zinc/72/13/54/555721354.db2.gz MUISTFXWLOJXBS-VWLOTQADSA-N 1 0 464.606 5.094 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000020232135 555722103 /nfs/dbraw/zinc/72/21/03/555722103.db2.gz FLHUWBWXTFBWEV-NDEPHWFRSA-N 1 0 498.623 5.494 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020233647 555724578 /nfs/dbraw/zinc/72/45/78/555724578.db2.gz MCNYIFXDAVATKD-HSZRJFAPSA-N 1 0 470.997 5.002 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020263410 555745764 /nfs/dbraw/zinc/74/57/64/555745764.db2.gz LJFDQTGTIPRAAG-VWLOTQADSA-N 1 0 478.633 5.303 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020326919 555773219 /nfs/dbraw/zinc/77/32/19/555773219.db2.gz YJWVZONOVANKRO-SIBVEZHUSA-N 1 0 476.617 5.054 50 30 JKEARO C[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)sc2C1 ZINC000022920724 555974745 /nfs/dbraw/zinc/97/47/45/555974745.db2.gz RWCZMPUCKLWBBP-NRFANRHFSA-N 1 0 484.669 5.090 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000012450384 555980758 /nfs/dbraw/zinc/98/07/58/555980758.db2.gz TZHOHWHQDMHJBF-UHFFFAOYSA-N 1 0 469.054 5.798 50 30 JKEARO Cc1ccc(-c2ccc(CCC(=O)N3CCC([NH+]4CCCC4)CC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023448960 556064383 /nfs/dbraw/zinc/06/43/83/556064383.db2.gz LCEXODVASMVKMN-UHFFFAOYSA-N 1 0 494.683 5.847 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000012570602 556073166 /nfs/dbraw/zinc/07/31/66/556073166.db2.gz UZSUMVAGKVCNOL-UHFFFAOYSA-N 1 0 499.080 5.807 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080830 556119399 /nfs/dbraw/zinc/11/93/99/556119399.db2.gz XUVIAJMDPHMEBH-AREMUKBSSA-N 1 0 492.660 5.611 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000024080928 556119528 /nfs/dbraw/zinc/11/95/28/556119528.db2.gz BEWKCICXBUKRES-RUZDIDTESA-N 1 0 464.606 5.012 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081127 556119868 /nfs/dbraw/zinc/11/98/68/556119868.db2.gz LTUJMWICEWMEPB-XMMPIXPASA-N 1 0 483.008 5.133 50 30 JKEARO Cc1ccc([C@H](CC[NH2+]C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 ZINC000012863875 556119973 /nfs/dbraw/zinc/11/99/73/556119973.db2.gz AVLGIVLUSURHOE-URGWZKMASA-N 1 0 463.618 5.227 50 30 biogenic JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000024116167 556122317 /nfs/dbraw/zinc/12/23/17/556122317.db2.gz NXBFOGPFBDPOCE-XMMPIXPASA-N 1 0 483.008 5.133 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000024116162 556122337 /nfs/dbraw/zinc/12/23/37/556122337.db2.gz NXBFOGPFBDPOCE-DEOSSOPVSA-N 1 0 483.008 5.133 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 ZINC000025181452 556202972 /nfs/dbraw/zinc/20/29/72/556202972.db2.gz HEDLDELDULIUDI-VWLOTQADSA-N 1 0 499.051 5.916 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000025181432 556202990 /nfs/dbraw/zinc/20/29/90/556202990.db2.gz SFTBHSOFNKNSKV-DEOSSOPVSA-N 1 0 484.040 5.606 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(O)c1 ZINC000025181926 556203395 /nfs/dbraw/zinc/20/33/95/556203395.db2.gz BFAZHOCWWAWXEJ-RUZDIDTESA-N 1 0 482.596 5.402 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccco1 ZINC000025183059 556203630 /nfs/dbraw/zinc/20/36/30/556203630.db2.gz NVKBRRAWDRANBS-XMMPIXPASA-N 1 0 468.594 5.159 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000017146653 556226358 /nfs/dbraw/zinc/22/63/58/556226358.db2.gz NXYCMHTXQQNWEP-QHCPKHFHSA-N 1 0 469.025 5.558 50 30 JKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c2c1CCCC2 ZINC000025783589 556235389 /nfs/dbraw/zinc/23/53/89/556235389.db2.gz KRFFEIOPCZHQEQ-UHFFFAOYSA-N 1 0 486.019 5.092 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 ZINC000017208196 556241506 /nfs/dbraw/zinc/24/15/06/556241506.db2.gz YBWPJPBARNSWJC-UHFFFAOYSA-O 1 0 470.405 5.458 50 30 JKEARO CCCN(CCC)[P+](Cc1ccccc1Cl)(N(CCC)CCC)N(CCC)CCC ZINC000013131478 556357427 /nfs/dbraw/zinc/35/74/27/556357427.db2.gz BOIVWXSCCPSRDT-UHFFFAOYSA-N 1 0 457.107 7.969 50 30 JKEARO COc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1 ZINC000019682349 556359786 /nfs/dbraw/zinc/35/97/86/556359786.db2.gz HDDNIPBJUTTYMC-STKMKYKTSA-N 1 0 489.619 5.996 50 30 JKEARO Cc1cc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019808170 556379921 /nfs/dbraw/zinc/37/99/21/556379921.db2.gz KATHTANNKBKCCD-GDLZYMKVSA-N 1 0 492.026 6.233 50 30 JKEARO CC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21 ZINC000031302652 556395542 /nfs/dbraw/zinc/39/55/42/556395542.db2.gz ALMMLSQBERCMRB-NWBJSICCSA-N 1 0 477.696 7.717 50 30 JKEARO C[NH+](C)[C@H](CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(F)c1 ZINC000032730832 556476852 /nfs/dbraw/zinc/47/68/52/556476852.db2.gz SDGHGKKUNASRHX-GOSISDBHSA-N 1 0 488.407 5.082 50 30 JKEARO C[NH+](C)[C@@H](CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(F)c1 ZINC000032730831 556476907 /nfs/dbraw/zinc/47/69/07/556476907.db2.gz SDGHGKKUNASRHX-SFHVURJKSA-N 1 0 488.407 5.082 50 30 JKEARO Cc1cc(C)cc(NC(=NC(=O)c2cccc(Br)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000032946247 556560911 /nfs/dbraw/zinc/56/09/11/556560911.db2.gz MDZOCJMNFIJKIP-UHFFFAOYSA-N 1 0 497.481 5.625 50 30 JKEARO C[C@@H](O[C@H]1CC[C@@H]2C[NH2+]C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000035952811 563121583 /nfs/dbraw/zinc/12/15/83/563121583.db2.gz QXNYEDXGJIDWMZ-CNTXRXOVSA-N 1 0 475.448 6.723 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000058502143 563206676 /nfs/dbraw/zinc/20/66/76/563206676.db2.gz WZTSLYRAKJXSPS-VUINPIDISA-N 1 0 484.640 6.335 50 30 JKEARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000055212189 569591246 /nfs/dbraw/zinc/59/12/46/569591246.db2.gz NHAFLDDHDMHTGN-KKSFZXQISA-N 1 0 490.576 5.546 50 30 JKEARO COc1cc(Br)cc(/C=N/c2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1O ZINC000057227622 569594954 /nfs/dbraw/zinc/59/49/54/569594954.db2.gz BGWCCBGCXBAHMZ-WPWMEQJKSA-N 1 0 480.406 5.236 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C[C@@H]12 ZINC000061997596 569609785 /nfs/dbraw/zinc/60/97/85/569609785.db2.gz PQXKKJUUOLVXHQ-PWKSBJOCSA-N 1 0 463.449 5.430 50 30 biogenic JKEARO N#Cc1ccc(-c2nc3sc(N4CC[NH+](C5CCCCC5)CC4)nn3c2NC2CCCCC2)cc1 ZINC000064746106 569625213 /nfs/dbraw/zinc/62/52/13/569625213.db2.gz WRDUWHTUKMIDOD-UHFFFAOYSA-N 1 0 489.693 5.529 50 30 JKEARO C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671762 569640965 /nfs/dbraw/zinc/64/09/65/569640965.db2.gz VLEBNTGUJFPQII-FQLXRVMXSA-N 1 0 454.614 5.602 50 30 JKEARO COc1cc(C#N)ccc1O[C@@H](CCN1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000034727252 569653015 /nfs/dbraw/zinc/65/30/15/569653015.db2.gz KIJWJHADFLSAOZ-SANMLTNESA-N 1 0 459.565 5.034 50 30 JKEARO CCOC(=O)C1(c2ccccc2)CC[NH+](CC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000096562479 569741229 /nfs/dbraw/zinc/74/12/29/569741229.db2.gz GWQRFZXMBRTTID-WJOKGBTCSA-N 1 0 496.676 6.089 50 30 JKEARO CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Sc3ccccc3N2C(=[NH2+])Nc2ccccc2)cc1 ZINC000096580041 569741702 /nfs/dbraw/zinc/74/17/02/569741702.db2.gz YGHHLMAXYINNPS-NDEPHWFRSA-N 1 0 497.664 7.429 50 30 JKEARO CC1(C)CC(=O)C2=C(C1)Sc1ccccc1N(C(=[NH2+])Nc1ccccc1)C2c1ccc(Cl)cc1 ZINC000096602564 569742678 /nfs/dbraw/zinc/74/26/78/569742678.db2.gz BRXLFFCFDWRSKW-SANMLTNESA-N 1 0 488.056 7.683 50 30 JKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C2CCCCC2)CC1 ZINC000097950334 569747077 /nfs/dbraw/zinc/74/70/77/569747077.db2.gz BOFMPYQLBICYLI-UHFFFAOYSA-N 1 0 485.720 7.025 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCCCC1 ZINC000097951064 569747287 /nfs/dbraw/zinc/74/72/87/569747287.db2.gz QEWCYARYROQEEY-SANMLTNESA-N 1 0 464.735 6.488 50 30 JKEARO CCCCCCCCCCCCCCCC[NH2+]Cc1cccc(OCCOc2ccccc2)c1 ZINC000100023623 569751422 /nfs/dbraw/zinc/75/14/22/569751422.db2.gz MTUJSYHSQVTGQZ-UHFFFAOYSA-N 1 0 467.738 8.715 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316148 569762066 /nfs/dbraw/zinc/76/20/66/569762066.db2.gz UTJNOOMQKOWKTH-OAQYLSRUSA-N 1 0 455.549 5.697 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316387 569762850 /nfs/dbraw/zinc/76/28/50/569762850.db2.gz QCISBSFIYOSABL-HSZRJFAPSA-N 1 0 479.621 5.010 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316488 569763009 /nfs/dbraw/zinc/76/30/09/569763009.db2.gz GXFCLRKZRMJLDI-HSZRJFAPSA-N 1 0 463.597 5.905 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316528 569763236 /nfs/dbraw/zinc/76/32/36/569763236.db2.gz RTNMFEJTRSBKEE-XMMPIXPASA-N 1 0 463.597 5.905 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316529 569763315 /nfs/dbraw/zinc/76/33/15/569763315.db2.gz RTNMFEJTRSBKEE-DEOSSOPVSA-N 1 0 463.597 5.905 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316533 569763321 /nfs/dbraw/zinc/76/33/21/569763321.db2.gz JGWDLCKSIKKTND-XMMPIXPASA-N 1 0 479.596 5.142 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346187 569769205 /nfs/dbraw/zinc/76/92/05/569769205.db2.gz MZTSYQCOLIITOY-RDGATRHJSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346188 569769364 /nfs/dbraw/zinc/76/93/64/569769364.db2.gz MZTSYQCOLIITOY-DHLKQENFSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@@H](C)CC ZINC000036346320 569769508 /nfs/dbraw/zinc/76/95/08/569769508.db2.gz NODXUYHRLGBUFI-RDPSFJRHSA-N 1 0 467.585 5.276 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346642 569770320 /nfs/dbraw/zinc/77/03/20/569770320.db2.gz STDOFURREPTDOW-HSZRJFAPSA-N 1 0 471.548 5.025 50 30 JKEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346803 569770887 /nfs/dbraw/zinc/77/08/87/569770887.db2.gz XWIGUNKSARICTR-MHZLTWQESA-N 1 0 495.623 5.201 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346820 569771067 /nfs/dbraw/zinc/77/10/67/569771067.db2.gz VFPDOJQRUDRABS-UPVQGACJSA-N 1 0 463.622 5.352 50 30 JKEARO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000100857631 569772643 /nfs/dbraw/zinc/77/26/43/569772643.db2.gz MTWSIDNHQUBRJV-UHFFFAOYSA-O 1 0 459.054 5.917 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCCC1=O)C[NH+]1CCCCC1 ZINC000101017803 569779563 /nfs/dbraw/zinc/77/95/63/569779563.db2.gz SEADNKSMNUZCPJ-MHZLTWQESA-N 1 0 478.762 6.878 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(OCCCC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101464735 569798607 /nfs/dbraw/zinc/79/86/07/569798607.db2.gz ODJUKBIHLUMBFK-KYJUHHDHSA-N 1 0 467.694 6.530 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175279 569810769 /nfs/dbraw/zinc/81/07/69/569810769.db2.gz LWIWNGCPBFYCDO-NXLSWJSLSA-N 1 0 485.024 5.057 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102861427 569824976 /nfs/dbraw/zinc/82/49/76/569824976.db2.gz DELVOILYONTXAL-SBXHHDGASA-N 1 0 485.024 5.236 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102864002 569825331 /nfs/dbraw/zinc/82/53/31/569825331.db2.gz SGQVGXUISNIKAB-DFXXOVSGSA-N 1 0 498.623 5.120 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102928869 569827418 /nfs/dbraw/zinc/82/74/18/569827418.db2.gz LNXDXRGLCXNRGP-AYWGPLOBSA-N 1 0 469.025 5.401 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102931361 569828397 /nfs/dbraw/zinc/82/83/97/569828397.db2.gz JQSDKHRPRUMJRJ-AYWGPLOBSA-N 1 0 485.024 5.020 50 30 JKEARO CCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N(C)Cc3ccccc3)CC2)CC1 ZINC000102995906 569830891 /nfs/dbraw/zinc/83/08/91/569830891.db2.gz HPZYLHZKEHRYGK-UHFFFAOYSA-N 1 0 455.687 5.099 50 30 JKEARO CCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)CC(C)C ZINC000102995818 569830916 /nfs/dbraw/zinc/83/09/16/569830916.db2.gz BSQDLBVNPQBUIL-UHFFFAOYSA-N 1 0 495.756 6.058 50 30 JKEARO CCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@@H](C)CC ZINC000102995531 569830992 /nfs/dbraw/zinc/83/09/92/569830992.db2.gz FZKZRNIXUNISNS-VWLOTQADSA-N 1 0 495.756 6.200 50 30 JKEARO CCc1cccc(NC(=NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)NCc2ccncc2)c1 ZINC000045940104 569840313 /nfs/dbraw/zinc/84/03/13/569840313.db2.gz USWZCOUGGPMUOA-UHFFFAOYSA-N 1 0 455.606 5.028 50 30 JKEARO CCCCCCCCCC(=O)O[C@@H](C)C[N@H+](C)CC/C=C1\c2ccccc2CSc2ccccc21 ZINC000104444041 569845736 /nfs/dbraw/zinc/84/57/36/569845736.db2.gz QWHXCAADHKWWPH-DYMLFOFBSA-N 1 0 493.757 8.118 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000105003718 569849356 /nfs/dbraw/zinc/84/93/56/569849356.db2.gz HXCHHCFKIDHCNU-ZEQKJWHPSA-N 1 0 484.706 5.415 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H]1CCCO1 ZINC000105003778 569849496 /nfs/dbraw/zinc/84/94/96/569849496.db2.gz UYKMXNCWHIEUAF-CUBQBAPOSA-N 1 0 461.606 5.106 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](C)CC ZINC000105004377 569849646 /nfs/dbraw/zinc/84/96/46/569849646.db2.gz QFMIYLVAGWCURM-KJWPAHLWSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007568 569849996 /nfs/dbraw/zinc/84/99/96/569849996.db2.gz ZIZZEPHWHZTYEQ-VWNXMTODSA-N 1 0 493.648 5.400 50 30 JKEARO CCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCC)cc2)cc1 ZINC000225409462 569995491 /nfs/dbraw/zinc/99/54/91/569995491.db2.gz IAJXNTXYKGVVMR-UHFFFAOYSA-N 1 0 483.717 9.763 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000230057507 570044057 /nfs/dbraw/zinc/04/40/57/570044057.db2.gz VGITXYOIOWWGEO-LWJLHEGESA-N 1 0 478.697 6.941 50 30 biogenic JKEARO COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2cccc(OC)c2OC)C(C)C)cc1OC ZINC000230509624 570046423 /nfs/dbraw/zinc/04/64/23/570046423.db2.gz GFUFSWDVBPBNNN-MHZLTWQESA-N 1 0 454.611 5.093 50 30 JKEARO COc1ccc(Br)cc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239235700 570049695 /nfs/dbraw/zinc/04/96/95/570049695.db2.gz WNEPDZYDHJVUAB-UHFFFAOYSA-N 1 0 462.391 5.179 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc(C#N)cc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239308886 570050513 /nfs/dbraw/zinc/05/05/13/570050513.db2.gz HBKUMOPAOCIKOF-FUJBFKHSSA-N 1 0 456.997 5.683 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](C)CC ZINC000245280451 570061937 /nfs/dbraw/zinc/06/19/37/570061937.db2.gz QYMFONQOIIXRFD-RZPFDVGOSA-N 1 0 484.706 5.237 50 30 JKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@@]312 ZINC000252694507 570094787 /nfs/dbraw/zinc/09/47/87/570094787.db2.gz LOSMUTSGWVORLE-ORUOIQNBSA-N 1 0 463.618 5.111 50 30 biogenic JKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@+]1(C)CCCC[C@H]1C ZINC000253389819 570095646 /nfs/dbraw/zinc/09/56/46/570095646.db2.gz LSPUOZQEYNSVSJ-XRQJYDQCSA-N 1 0 456.691 6.683 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253499828 570101107 /nfs/dbraw/zinc/10/11/07/570101107.db2.gz PCQOCZFRNWALDD-HAXRCJQJSA-N 1 0 455.683 5.942 50 30 biogenic JKEARO CC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2ccccc2)cc1 ZINC000254290934 570105569 /nfs/dbraw/zinc/10/55/69/570105569.db2.gz BTLNGFRMBCAISD-UHFFFAOYSA-N 1 0 470.573 5.184 50 30 JKEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2cccnc2)CC1 ZINC000299775544 570176091 /nfs/dbraw/zinc/17/60/91/570176091.db2.gz JYRRNWBSRDKITQ-RCXJIHSJSA-N 1 0 465.638 5.375 50 30 JKEARO CCCCCCCCCCCCCCCCCC[NH+]=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1 ZINC000334159058 570184449 /nfs/dbraw/zinc/18/44/49/570184449.db2.gz STAVQBVBGKNPIW-UHFFFAOYSA-N 1 0 462.766 9.641 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(CC)cc2)cc1C ZINC000102491467 130145814 /nfs/dbraw/zinc/14/58/14/130145814.db2.gz FBURRNZAZGAXKX-CZNAVJSXSA-N 1 0 478.633 5.110 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102529063 130182194 /nfs/dbraw/zinc/18/21/94/130182194.db2.gz IQBMLBHYZRZUQP-NPJIAGGLSA-N 1 0 482.596 5.077 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1C ZINC000102529055 130182388 /nfs/dbraw/zinc/18/23/88/130182388.db2.gz IQBMLBHYZRZUQP-IUKMQXEJSA-N 1 0 482.596 5.077 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccs3)cc2)c1 ZINC000102693247 130240279 /nfs/dbraw/zinc/24/02/79/130240279.db2.gz FVZSUEZVLBSEJQ-NPJIAGGLSA-N 1 0 490.625 5.009 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccs3)cc2)c1 ZINC000102693239 130240332 /nfs/dbraw/zinc/24/03/32/130240332.db2.gz FVZSUEZVLBSEJQ-IUKMQXEJSA-N 1 0 490.625 5.009 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 ZINC000102711199 130257486 /nfs/dbraw/zinc/25/74/86/130257486.db2.gz HAWZQJVJDQQZFW-DFXXOVSGSA-N 1 0 498.623 5.338 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102858927 130329458 /nfs/dbraw/zinc/32/94/58/130329458.db2.gz JWAQYIKWGMKIPV-NPJIAGGLSA-N 1 0 478.633 5.146 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000102879985 130355068 /nfs/dbraw/zinc/35/50/68/130355068.db2.gz NNUARTLDRBRRQJ-NPJIAGGLSA-N 1 0 490.625 5.009 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102925850 130396585 /nfs/dbraw/zinc/39/65/85/130396585.db2.gz MHDOTHGEJCKMKY-CZNAVJSXSA-N 1 0 494.632 5.026 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102926817 130398814 /nfs/dbraw/zinc/39/88/14/130398814.db2.gz CORPKSYUUNWANC-CJJGVWJISA-N 1 0 492.660 5.455 50 30 JKEARO CCCCCCCCC(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1 ZINC000102995813 130442846 /nfs/dbraw/zinc/44/28/46/130442846.db2.gz MKIKQYFPSNVLGJ-UHFFFAOYSA-N 1 0 497.728 5.048 50 30 JKEARO C=C(C)COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000019911127 518621078 /nfs/dbraw/zinc/62/10/78/518621078.db2.gz UIVBQLCGLCOZRK-SANMLTNESA-N 1 0 476.617 5.260 50 30 JKEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2ccccc2C(F)(F)F)c1=O ZINC000014957742 518652996 /nfs/dbraw/zinc/65/29/96/518652996.db2.gz DRUQWIDSRKAYBO-UHFFFAOYSA-N 1 0 466.887 5.080 50 30 JKEARO C=CCCC(=O)N1CCCC[C@@H]1CCOc1cccc(C[N@@H+](C)Cc2cccc3cccnc32)c1 ZINC000011983258 518692088 /nfs/dbraw/zinc/69/20/88/518692088.db2.gz TZCPNVRITXTUHU-HHHXNRCGSA-N 1 0 471.645 5.983 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309524 518712339 /nfs/dbraw/zinc/71/23/39/518712339.db2.gz SCIVOUASCNXNDG-BVAGGSTKSA-N 1 0 484.706 5.237 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309250 518712663 /nfs/dbraw/zinc/71/26/63/518712663.db2.gz BRVAUMFGJHTJJX-SQHAQQRYSA-N 1 0 496.717 5.415 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309680 518712791 /nfs/dbraw/zinc/71/27/91/518712791.db2.gz VGKSYHKCHZTQLB-RDGATRHJSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303789 518713962 /nfs/dbraw/zinc/71/39/62/518713962.db2.gz GVKUNNYPWHTPOG-HSZRJFAPSA-N 1 0 454.014 6.166 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036305803 518716457 /nfs/dbraw/zinc/71/64/57/518716457.db2.gz XVBZZLWECWBRRH-JTHBVZDNSA-N 1 0 463.622 5.816 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304273 518716584 /nfs/dbraw/zinc/71/65/84/518716584.db2.gz HIHJRUXXXVXRJU-HSZRJFAPSA-N 1 0 467.560 5.790 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302641 518717642 /nfs/dbraw/zinc/71/76/42/518717642.db2.gz MZKCROKTYUWJRN-XMMPIXPASA-N 1 0 475.633 5.775 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305961 518723584 /nfs/dbraw/zinc/72/35/84/518723584.db2.gz TZYIOLCHRHTVGT-QHCPKHFHSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302643 518725312 /nfs/dbraw/zinc/72/53/12/518725312.db2.gz MZKCROKTYUWJRN-DEOSSOPVSA-N 1 0 475.633 5.775 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1 ZINC000036303353 518725941 /nfs/dbraw/zinc/72/59/41/518725941.db2.gz KAWOXMBMBXBFEM-QHCPKHFHSA-N 1 0 491.632 5.536 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305646 518726099 /nfs/dbraw/zinc/72/60/99/518726099.db2.gz JXXXUSXVVSWAAX-QHCPKHFHSA-N 1 0 461.606 5.427 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305048 518726665 /nfs/dbraw/zinc/72/66/65/518726665.db2.gz GTBIMFHZBHRHCH-QFIPXVFZSA-N 1 0 466.025 6.072 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305007 518985976 /nfs/dbraw/zinc/98/59/76/518985976.db2.gz JYVBMJRQCJGXDN-NRFANRHFSA-N 1 0 467.997 5.061 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307400 518987276 /nfs/dbraw/zinc/98/72/76/518987276.db2.gz UKGXGFLEXZZKMA-QHCPKHFHSA-N 1 0 467.585 5.040 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304196 518990946 /nfs/dbraw/zinc/99/09/46/518990946.db2.gz JDIXPMQTLJUPSN-JOCHJYFZSA-N 1 0 471.548 5.027 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304926 518994090 /nfs/dbraw/zinc/99/40/90/518994090.db2.gz SRMYIVMZFYHISU-RUZDIDTESA-N 1 0 461.606 5.057 50 30 JKEARO CC(C)(C)c1cc[n+](C(C(=O)c2ccc3c(c2)OCCO3)C(=S)Nc2ccccc2F)cc1 ZINC000014359965 519006756 /nfs/dbraw/zinc/00/67/56/519006756.db2.gz OPZUHXVLTVIKKT-UHFFFAOYSA-O 1 0 465.570 5.233 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000015229518 519020322 /nfs/dbraw/zinc/02/03/22/519020322.db2.gz DORPVYADSSCHFT-HHHXNRCGSA-N 1 0 490.644 5.603 50 30 JKEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009043122 519061080 /nfs/dbraw/zinc/06/10/80/519061080.db2.gz FOTFACDTTFDNPJ-NXLSWJSLSA-N 1 0 483.008 5.058 50 30 JKEARO C=CC[n+]1cccc(-c2cc(-c3ccc(Br)cc3)c3c(ccc4ccccc43)n2)c1 ZINC000006192766 519121616 /nfs/dbraw/zinc/12/16/16/519121616.db2.gz QMEKFJRFTMUQQZ-UHFFFAOYSA-N 1 0 452.375 6.958 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)cc(OC)c2)CC1 ZINC000011882404 519241699 /nfs/dbraw/zinc/24/16/99/519241699.db2.gz SFJHRVORTMVZHG-UHFFFAOYSA-N 1 0 499.080 5.807 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](CC[C@@H](C)c2ccc(C)o2)CC1 ZINC000014981796 519242518 /nfs/dbraw/zinc/24/25/18/519242518.db2.gz HIMWWNVWAQCADF-LJQANCHMSA-N 1 0 485.097 6.684 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccccc2OC)CC1 ZINC000012040915 519243094 /nfs/dbraw/zinc/24/30/94/519243094.db2.gz ZAXOANYDCQXBDD-UHFFFAOYSA-N 1 0 469.054 5.798 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OCC)c2O)CC1 ZINC000015072947 519243206 /nfs/dbraw/zinc/24/32/06/519243206.db2.gz FCAUYMWKILZHDV-UHFFFAOYSA-N 1 0 499.080 5.894 50 30 JKEARO CC(C)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000009334937 519274408 /nfs/dbraw/zinc/27/44/08/519274408.db2.gz JKGGCHDSQXCXHZ-QHVJXOQLSA-N 1 0 463.625 6.134 50 30 JKEARO CC(C)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000009334935 519274513 /nfs/dbraw/zinc/27/45/13/519274513.db2.gz JKGGCHDSQXCXHZ-VWMFKWRDSA-N 1 0 463.625 6.134 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036308732 519299545 /nfs/dbraw/zinc/29/95/45/519299545.db2.gz RBEUVTSZTRCJLD-MUUNZHRXSA-N 1 0 461.606 5.385 50 30 JKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036308704 519305178 /nfs/dbraw/zinc/30/51/78/519305178.db2.gz KGCDANZMLGKUDB-SANMLTNESA-N 1 0 470.013 5.784 50 30 JKEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3n[nH]cc3-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000012246240 519330546 /nfs/dbraw/zinc/33/05/46/519330546.db2.gz ZIMHFKRCUZTXGE-UHFFFAOYSA-N 1 0 467.535 5.598 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009460780 519778558 /nfs/dbraw/zinc/77/85/58/519778558.db2.gz LAPJYXJLZLVRPE-QFIPXVFZSA-N 1 0 491.415 5.311 50 30 JKEARO CCCCCCCCCCC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1OC ZINC000042685963 519980221 /nfs/dbraw/zinc/98/02/21/519980221.db2.gz NMCBIQFQXUUZOJ-UHFFFAOYSA-N 1 0 451.631 6.153 50 30 JKEARO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCCC1 ZINC000015861687 520245040 /nfs/dbraw/zinc/24/50/40/520245040.db2.gz BTZSJKUSTXDSJT-QZXHWKBGSA-N 1 0 460.691 5.954 50 30 JKEARO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@H]1[NH+]1CCCCC1 ZINC000015861678 520245433 /nfs/dbraw/zinc/24/54/33/520245433.db2.gz JHLYFMJCORFDQD-VKLVRSFNSA-N 1 0 451.602 6.465 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000016729363 520324867 /nfs/dbraw/zinc/32/48/67/520324867.db2.gz PRDNTGMQEJQVBM-AREMUKBSSA-N 1 0 494.632 5.103 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009179069 520325203 /nfs/dbraw/zinc/32/52/03/520325203.db2.gz GFUCKRHZEXWLDM-VWLOTQADSA-N 1 0 464.606 5.129 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009179071 520325597 /nfs/dbraw/zinc/32/55/97/520325597.db2.gz GFUCKRHZEXWLDM-RUZDIDTESA-N 1 0 464.606 5.129 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009270903 520329517 /nfs/dbraw/zinc/32/95/17/520329517.db2.gz ABJAONFWQGSMTA-SANMLTNESA-N 1 0 494.632 5.183 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009046371 520430508 /nfs/dbraw/zinc/43/05/08/520430508.db2.gz ICBZMQRSGNECII-CZNAVJSXSA-N 1 0 494.632 5.028 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1 ZINC000016736886 520494135 /nfs/dbraw/zinc/49/41/35/520494135.db2.gz BQIWBCHBDFXRMA-VWLOTQADSA-N 1 0 466.622 5.767 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OCC)c1 ZINC000016736900 520494333 /nfs/dbraw/zinc/49/43/33/520494333.db2.gz ZYNHBPDIWBFKCK-AREMUKBSSA-N 1 0 496.648 5.857 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(O)c1 ZINC000025181916 520494824 /nfs/dbraw/zinc/49/48/24/520494824.db2.gz BFAZHOCWWAWXEJ-VWLOTQADSA-N 1 0 482.596 5.402 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)cc1 ZINC000016736888 520494976 /nfs/dbraw/zinc/49/49/76/520494976.db2.gz BQIWBCHBDFXRMA-RUZDIDTESA-N 1 0 466.622 5.767 50 30 JKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000020439348 520495563 /nfs/dbraw/zinc/49/55/63/520495563.db2.gz BXIJRECBHSTIAM-DHIVUKOYSA-N 1 0 476.661 6.199 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 ZINC000009122814 520598457 /nfs/dbraw/zinc/59/84/57/520598457.db2.gz HUHJCMBYVXEBOK-ZHHPLPSFSA-N 1 0 496.991 5.248 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000020219398 520601028 /nfs/dbraw/zinc/60/10/28/520601028.db2.gz JNXBXPAUSCQYII-QHCPKHFHSA-N 1 0 496.991 5.405 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 ZINC000020219201 520601375 /nfs/dbraw/zinc/60/13/75/520601375.db2.gz IEIUTWLWWOGWFQ-QHCPKHFHSA-N 1 0 496.991 5.405 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1cccs1 ZINC000020193106 520602074 /nfs/dbraw/zinc/60/20/74/520602074.db2.gz WRRGUBLSINPTML-OAQYLSRUSA-N 1 0 495.670 5.490 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009329011 520650492 /nfs/dbraw/zinc/65/04/92/520650492.db2.gz XHGMSEGKEXELGS-CZNAVJSXSA-N 1 0 492.660 5.535 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009271202 520651332 /nfs/dbraw/zinc/65/13/32/520651332.db2.gz RSCNAEDGYRAPSE-CZNAVJSXSA-N 1 0 494.632 5.025 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020219855 520656736 /nfs/dbraw/zinc/65/67/36/520656736.db2.gz KTQCOAKRKXRIRI-VWLOTQADSA-N 1 0 490.600 5.485 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020436417 520656815 /nfs/dbraw/zinc/65/68/15/520656815.db2.gz KTEJLYAQYYVIEV-XMMPIXPASA-N 1 0 485.024 5.295 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020436412 520656891 /nfs/dbraw/zinc/65/68/91/520656891.db2.gz KTEJLYAQYYVIEV-DEOSSOPVSA-N 1 0 485.024 5.295 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 ZINC000020358803 520658969 /nfs/dbraw/zinc/65/89/69/520658969.db2.gz KAGISAUKIDHKHB-MHZLTWQESA-N 1 0 484.596 5.186 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 ZINC000020082876 520660061 /nfs/dbraw/zinc/66/00/61/520660061.db2.gz VOOJWUASBJJFMN-QHCPKHFHSA-N 1 0 470.635 5.011 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000008838322 520873672 /nfs/dbraw/zinc/87/36/72/520873672.db2.gz HGOYMTIEFPDGSO-DEOSSOPVSA-N 1 0 499.051 5.566 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009046628 520875193 /nfs/dbraw/zinc/87/51/93/520875193.db2.gz SRQXRACHNNXIKN-QHCPKHFHSA-N 1 0 485.024 5.176 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016733441 520875844 /nfs/dbraw/zinc/87/58/44/520875844.db2.gz AZFNNWJOJJZUFF-RUZDIDTESA-N 1 0 499.051 5.782 50 30 JKEARO CCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 ZINC000020176373 521222651 /nfs/dbraw/zinc/22/26/51/521222651.db2.gz XMDGCROZNXQRPV-CYBMUJFWSA-N 1 0 450.391 6.454 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC ZINC000003871832 523939306 /nfs/dbraw/zinc/93/93/06/523939306.db2.gz SGTNSNPWRIOYBX-MHZLTWQESA-N 1 0 454.611 5.093 50 30 fda JKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)c(C)c1 ZINC000015861786 524214509 /nfs/dbraw/zinc/21/45/09/524214509.db2.gz GCGJBBPOAFDJBO-XOHYTFRVSA-N 1 0 484.713 7.166 50 30 JKEARO COc1ccccc1NC(=S)C(C(=O)c1cc(C)n(-c2ccccc2F)c1C)[n+]1ccccc1 ZINC000003302834 524533449 /nfs/dbraw/zinc/53/34/49/524533449.db2.gz JSLJDMHDNYZVLN-UHFFFAOYSA-O 1 0 474.581 5.580 50 30 JKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3)CC2)c1Cc1ccccc1 ZINC000019708220 525532630 /nfs/dbraw/zinc/53/26/30/525532630.db2.gz RXLPOMBNPGVPJR-UHFFFAOYSA-N 1 0 471.608 5.581 50 30 JKEARO Cc1ccc(C(=N\c2ccccc2)/N=c2/sc(-[n+]3ccccc3)c(N)n2-c2ccccc2)cc1 ZINC000006158302 526013895 /nfs/dbraw/zinc/01/38/95/526013895.db2.gz XFEQECKZRRFJPD-QALSKLGQSA-N 1 0 462.602 5.385 50 30 JKEARO Cc1cc(C(=O)C(C(=S)NCc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1 ZINC000003301718 526197182 /nfs/dbraw/zinc/19/71/82/526197182.db2.gz SNMAPMZFZHUNPC-UHFFFAOYSA-O 1 0 458.582 5.249 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000009334120 526199781 /nfs/dbraw/zinc/19/97/81/526199781.db2.gz XKOWNHNDILLRBX-RUZDIDTESA-N 1 0 490.625 5.166 50 30 JKEARO Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)c1 ZINC000015953369 526248544 /nfs/dbraw/zinc/24/85/44/526248544.db2.gz MCMGEFIWNQJGNS-UHFFFAOYSA-N 1 0 484.567 5.392 50 30 JKEARO [NH2+]=C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)NOC(=O)c1ccccc1 ZINC000012369880 526814380 /nfs/dbraw/zinc/81/43/80/526814380.db2.gz WZHIUBYBTSDOLM-UHFFFAOYSA-N 1 0 463.843 5.005 50 30 JKEARO Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ONC(=[NH2+])Cc1ccc(C(C)(C)C)cc1 ZINC000012368095 526841907 /nfs/dbraw/zinc/84/19/07/526841907.db2.gz IOSLPRUHNLFMNN-UHFFFAOYSA-N 1 0 475.376 6.318 50 30 JKEARO O=C1N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]([NH+]2CCCC2)C12CCCCC2 ZINC000033435822 527039280 /nfs/dbraw/zinc/03/92/80/527039280.db2.gz STFABULPMLZTDL-KGKWKLTNSA-N 1 0 480.096 6.469 50 30 JKEARO O=C(C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 ZINC000002336606 527188885 /nfs/dbraw/zinc/18/88/85/527188885.db2.gz ACAPVJTWPOZMOW-UHFFFAOYSA-N 1 0 473.434 6.374 50 30 JKEARO O=C(c1cc(Cl)ccc1Cl)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403866 527590005 /nfs/dbraw/zinc/59/00/05/527590005.db2.gz MXMFIALRVUUSBZ-UHFFFAOYSA-O 1 0 468.332 5.933 50 30 JKEARO O=C(c1ccc(Cl)cc1Cl)C(C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1 ZINC000009562906 527590545 /nfs/dbraw/zinc/59/05/45/527590545.db2.gz DBYAJPFDIKMDEQ-UHFFFAOYSA-O 1 0 484.400 6.647 50 30 JKEARO O=C(c1ccc(Cl)s1)C(C(=S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(CO)c1 ZINC000015911621 527591174 /nfs/dbraw/zinc/59/11/74/527591174.db2.gz MDUSXQARXGNTKD-UHFFFAOYSA-O 1 0 486.010 5.547 50 30 JKEARO O=C(c1ccc2c(c1)OCCO2)C(C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1 ZINC000009403321 527591796 /nfs/dbraw/zinc/59/17/96/527591796.db2.gz OYDONJCUIZZWPA-UHFFFAOYSA-O 1 0 473.546 5.111 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102646103 535507020 /nfs/dbraw/zinc/50/70/20/535507020.db2.gz FEFJAEOFGIKZDC-HGZLRSGXSA-N 1 0 490.644 5.287 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102516352 535508793 /nfs/dbraw/zinc/50/87/93/535508793.db2.gz FEFJAEOFGIKZDC-VDLDRNGKSA-N 1 0 490.644 5.287 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102516359 535508950 /nfs/dbraw/zinc/50/89/50/535508950.db2.gz FEFJAEOFGIKZDC-PMABHTPKSA-N 1 0 490.644 5.287 50 30 JKEARO COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1OC ZINC000096498748 536657649 /nfs/dbraw/zinc/65/76/49/536657649.db2.gz RTSQRIZVMPEGSS-RCZVZRIZSA-N 1 0 492.660 5.530 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc2ccccc21 ZINC000000703206 553762462 /nfs/dbraw/zinc/76/24/62/553762462.db2.gz GWDSTERLNAOLKV-WINIVTDRSA-N 1 0 484.596 5.083 50 30 JKEARO C[C@@]12CN(C(=S)Nc3ccccc3)C[C@@](C)(C[N@H+](Cc3cccc(Br)c3)C1)C2 ZINC000002485226 554226393 /nfs/dbraw/zinc/22/63/93/554226393.db2.gz IOFWDHJQDPSCBY-ZRZAMGCNSA-N 1 0 458.469 5.601 50 30 JKEARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)COc3ccc(C#N)cc3)c(C[NH+](C)C)c21 ZINC000003313126 554449374 /nfs/dbraw/zinc/44/93/74/554449374.db2.gz PZTREOJYKZHONO-UHFFFAOYSA-N 1 0 498.535 5.194 50 30 JKEARO CCCCN(CCCC)[P+](N(C)C)(N(CCCC)CCCC)N(CCCC)CCCC ZINC000005002947 554484983 /nfs/dbraw/zinc/48/49/83/554484983.db2.gz KRCDIBCWCRUADX-UHFFFAOYSA-N 1 0 459.768 7.932 50 30 JKEARO CC[NH+]=C(NC(c1ccccc1)c1ccccc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008424300 554579440 /nfs/dbraw/zinc/57/94/40/554579440.db2.gz GGADJIQXUQKJLU-DEOSSOPVSA-N 1 0 487.625 5.206 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000008430828 554583859 /nfs/dbraw/zinc/58/38/59/554583859.db2.gz QZQFSLDSRMMLOQ-UDFXALJUSA-N 1 0 481.434 5.537 50 30 aggregator JKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008452205 554598211 /nfs/dbraw/zinc/59/82/11/554598211.db2.gz WZTSLYRAKJXSPS-SCECZNQHSA-N 1 0 484.640 6.335 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000008743414 554646126 /nfs/dbraw/zinc/64/61/26/554646126.db2.gz VVVNMHIZFXJOLC-SANMLTNESA-N 1 0 488.584 5.005 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1ccccc1 ZINC000008771587 554671566 /nfs/dbraw/zinc/67/15/66/554671566.db2.gz UEBFAQRPQMPMAJ-MIFWMJNYSA-N 1 0 463.581 5.212 50 30 JKEARO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)[C@@H](C)CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 ZINC000008809643 554688695 /nfs/dbraw/zinc/68/86/95/554688695.db2.gz OIIXKAWGHOFEQA-SANMLTNESA-N 1 0 475.636 7.737 50 30 JKEARO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)[C@H](C)CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 ZINC000008809644 554688725 /nfs/dbraw/zinc/68/87/25/554688725.db2.gz OIIXKAWGHOFEQA-AREMUKBSSA-N 1 0 475.636 7.737 50 30 JKEARO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 ZINC000008817008 554699261 /nfs/dbraw/zinc/69/92/61/554699261.db2.gz MHEZYHZZFQRPBU-OGTRGCDNSA-N 1 0 494.696 6.866 50 30 biogenic JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008836999 554737349 /nfs/dbraw/zinc/73/73/49/554737349.db2.gz PFPVWEYDTDZKNH-VWLOTQADSA-N 1 0 478.633 5.303 50 30 JKEARO C[NH+]1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)CC1 ZINC000008984434 554848203 /nfs/dbraw/zinc/84/82/03/554848203.db2.gz HNXGIBAVAOOHCN-AWSUPERCSA-N 1 0 459.597 5.649 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 ZINC000009034033 554868274 /nfs/dbraw/zinc/86/82/74/554868274.db2.gz RMMPWNARLUDWQX-IPIVQWHFSA-N 1 0 465.678 5.707 50 30 biogenic JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009270317 555044558 /nfs/dbraw/zinc/04/45/58/555044558.db2.gz DSPKYFBQEKWKLJ-NPJIAGGLSA-N 1 0 478.633 5.146 50 30 JKEARO Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)c(C(C)C)cc1Cl ZINC000009354857 555119430 /nfs/dbraw/zinc/11/94/30/555119430.db2.gz WIYVEPSNKWJCPK-UHFFFAOYSA-N 1 0 460.043 5.882 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013549775 555491010 /nfs/dbraw/zinc/49/10/10/555491010.db2.gz YISQZIUZKFBRJV-NDEPHWFRSA-N 1 0 498.623 5.412 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000013551634 555492040 /nfs/dbraw/zinc/49/20/40/555492040.db2.gz SFSPNWUXLIZMDJ-XMMPIXPASA-N 1 0 485.024 5.357 50 30 JKEARO C[N@@H+]1CCc2nc(SCc3ccccc3Br)c(C#N)c(-c3cccs3)c2C1 ZINC000019851576 555511185 /nfs/dbraw/zinc/51/11/85/555511185.db2.gz PBPLGCNVLCNTIA-UHFFFAOYSA-N 1 0 456.434 5.724 50 30 JKEARO C[NH+](C)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 ZINC000013598013 555529369 /nfs/dbraw/zinc/52/93/69/555529369.db2.gz LJSDVNGNHSUNGO-OZNIXHKMSA-N 1 0 463.581 5.383 50 30 JKEARO CC(C)(C)c1cc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O ZINC000013617728 555537313 /nfs/dbraw/zinc/53/73/13/555537313.db2.gz PKJACNDEBGTAPJ-GZZLJNBRSA-N 1 0 483.700 6.728 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 ZINC000019923334 555540103 /nfs/dbraw/zinc/54/01/03/555540103.db2.gz FSDALPAMCFHSPN-RUZDIDTESA-N 1 0 463.622 5.261 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000019938448 555556540 /nfs/dbraw/zinc/55/65/40/555556540.db2.gz XLBYLVWZUZUKAI-BCHFMIIMSA-N 1 0 490.644 5.228 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000019938816 555557248 /nfs/dbraw/zinc/55/72/48/555557248.db2.gz IDJXYYLKIUHQSY-RUZDIDTESA-N 1 0 464.606 5.047 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020057883 555621088 /nfs/dbraw/zinc/62/10/88/555621088.db2.gz BEOPBKVJABBFDM-VWLOTQADSA-N 1 0 478.633 5.221 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057964 555621360 /nfs/dbraw/zinc/62/13/60/555621360.db2.gz YKIHJURQRMLENS-NDEPHWFRSA-N 1 0 498.623 5.276 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020100629 555633816 /nfs/dbraw/zinc/63/38/16/555633816.db2.gz SYAXXAWGBKKPHN-QFIPXVFZSA-N 1 0 491.415 5.231 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000020102778 555634950 /nfs/dbraw/zinc/63/49/50/555634950.db2.gz RUFOKUHMUNEHHA-QFIPXVFZSA-N 1 0 491.415 5.231 50 30 JKEARO Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000013881623 555640167 /nfs/dbraw/zinc/64/01/67/555640167.db2.gz GOWXGRJGWQFIKV-YBQHNUSLSA-N 1 0 450.567 6.298 50 30 JKEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@@H]21 ZINC000020111568 555648465 /nfs/dbraw/zinc/64/84/65/555648465.db2.gz FICLHMZQURYKDA-LVCXIWIQSA-N 1 0 465.637 6.790 50 30 biogenic JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020131520 555656402 /nfs/dbraw/zinc/65/64/02/555656402.db2.gz SSRDSZWTHLTMQG-MHZLTWQESA-N 1 0 484.596 5.022 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020131523 555656506 /nfs/dbraw/zinc/65/65/06/555656506.db2.gz SSRDSZWTHLTMQG-HHHXNRCGSA-N 1 0 484.596 5.022 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000020131918 555656512 /nfs/dbraw/zinc/65/65/12/555656512.db2.gz ZWGYJUCWKVMVRP-JOCHJYFZSA-N 1 0 497.389 5.115 50 30 JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020132054 555656834 /nfs/dbraw/zinc/65/68/34/555656834.db2.gz SWTQDCVMIXSKAB-XMMPIXPASA-N 1 0 460.574 5.260 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000020133526 555657889 /nfs/dbraw/zinc/65/78/89/555657889.db2.gz NSKQTSBNXLRSMS-JOCHJYFZSA-N 1 0 452.938 5.006 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020134447 555659014 /nfs/dbraw/zinc/65/90/14/555659014.db2.gz AEXBIXAVTNXNKR-VWLOTQADSA-N 1 0 464.606 5.129 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000020150026 555666087 /nfs/dbraw/zinc/66/60/87/555666087.db2.gz DURNKENLPSGENO-DEOSSOPVSA-N 1 0 485.024 5.357 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccs2)cc1Cl ZINC000020150125 555666347 /nfs/dbraw/zinc/66/63/47/555666347.db2.gz YPVSRJDAJQFGMO-OAQYLSRUSA-N 1 0 477.026 5.110 50 30 JKEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000020167408 555677662 /nfs/dbraw/zinc/67/76/62/555677662.db2.gz ISAPDQSFIOXFOE-NRFANRHFSA-N 1 0 461.389 5.140 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020171258 555680889 /nfs/dbraw/zinc/68/08/89/555680889.db2.gz GBXZLOJGMZLFIS-QHCPKHFHSA-N 1 0 452.595 5.196 50 30 JKEARO CCOc1ccc([C@H](C)[NH2+]CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 ZINC000020176375 555682229 /nfs/dbraw/zinc/68/22/29/555682229.db2.gz XMDGCROZNXQRPV-ZDUSSCGKSA-N 1 0 450.391 6.454 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219466 555714302 /nfs/dbraw/zinc/71/43/02/555714302.db2.gz OBYDTXVPLXQQKG-AREMUKBSSA-N 1 0 494.632 5.181 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219465 555714341 /nfs/dbraw/zinc/71/43/41/555714341.db2.gz OBYDTXVPLXQQKG-SANMLTNESA-N 1 0 494.632 5.181 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C(C)C)cc1 ZINC000020219492 555714845 /nfs/dbraw/zinc/71/48/45/555714845.db2.gz LQVVJIGXMBVRDZ-AREMUKBSSA-N 1 0 488.632 5.076 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000020219863 555716108 /nfs/dbraw/zinc/71/61/08/555716108.db2.gz LYKDVAPDWYWMSO-QFIPXVFZSA-N 1 0 482.964 5.015 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020230017 555720722 /nfs/dbraw/zinc/72/07/22/555720722.db2.gz QKALZSDAKIAKRS-SANMLTNESA-N 1 0 494.632 5.183 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020230608 555721030 /nfs/dbraw/zinc/72/10/30/555721030.db2.gz BNCOWFGVDDNWCO-RUZDIDTESA-N 1 0 464.606 5.092 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020231645 555721681 /nfs/dbraw/zinc/72/16/81/555721681.db2.gz UKMYMNPCCCIAJC-HSZRJFAPSA-N 1 0 470.997 5.049 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231819 555721712 /nfs/dbraw/zinc/72/17/12/555721712.db2.gz WWSUOJXLJMMLSP-AREMUKBSSA-N 1 0 494.632 5.184 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020231659 555721722 /nfs/dbraw/zinc/72/17/22/555721722.db2.gz VWEQWFBMDWDFPI-HSZRJFAPSA-N 1 0 470.997 5.049 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 ZINC000020232140 555722095 /nfs/dbraw/zinc/72/20/95/555722095.db2.gz FLHUWBWXTFBWEV-MUUNZHRXSA-N 1 0 498.623 5.494 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020232293 555722311 /nfs/dbraw/zinc/72/23/11/555722311.db2.gz OLPBTMQKJSWILP-MUUNZHRXSA-N 1 0 498.623 5.276 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020233009 555723680 /nfs/dbraw/zinc/72/36/80/555723680.db2.gz GWXIUJNCUBZCSN-DEOSSOPVSA-N 1 0 485.024 5.439 50 30 JKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020233013 555723697 /nfs/dbraw/zinc/72/36/97/555723697.db2.gz GWXIUJNCUBZCSN-XMMPIXPASA-N 1 0 485.024 5.439 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020234140 555725552 /nfs/dbraw/zinc/72/55/52/555725552.db2.gz NXYCMHTXQQNWEP-HSZRJFAPSA-N 1 0 469.025 5.558 50 30 JKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020262930 555744976 /nfs/dbraw/zinc/74/49/76/555744976.db2.gz MELGBICQKMAMCX-HSZRJFAPSA-N 1 0 485.024 5.176 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020264452 555746468 /nfs/dbraw/zinc/74/64/68/555746468.db2.gz DSNHVWYDTHOVRV-RUZDIDTESA-N 1 0 478.633 5.303 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020264621 555746842 /nfs/dbraw/zinc/74/68/42/555746842.db2.gz LDNVNJSUTURDKJ-OAQYLSRUSA-N 1 0 461.389 5.222 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020327219 555773632 /nfs/dbraw/zinc/77/36/32/555773632.db2.gz QSERJCOBHXNJRK-NFQMXDRXSA-N 1 0 490.644 5.444 50 30 JKEARO CC(C)[N@@H+]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 ZINC000023153848 556024995 /nfs/dbraw/zinc/02/49/95/556024995.db2.gz LANYMKOMXOIZKT-UHFFFAOYSA-N 1 0 458.612 5.915 50 30 JKEARO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012628473 556092950 /nfs/dbraw/zinc/09/29/50/556092950.db2.gz MZRFXPHVZPMTEA-SIKLNZKXSA-N 1 0 466.990 5.283 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080685 556119034 /nfs/dbraw/zinc/11/90/34/556119034.db2.gz QDHCNXWWFLUXMX-SANMLTNESA-N 1 0 478.633 5.437 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000024080931 556119393 /nfs/dbraw/zinc/11/93/93/556119393.db2.gz BEWKCICXBUKRES-VWLOTQADSA-N 1 0 464.606 5.012 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080864 556119434 /nfs/dbraw/zinc/11/94/34/556119434.db2.gz BQYXTLCUSFSTTC-MHZLTWQESA-N 1 0 492.660 5.827 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081084 556119796 /nfs/dbraw/zinc/11/97/96/556119796.db2.gz LYMSCBFYFVRKRY-SANMLTNESA-N 1 0 478.633 5.437 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000024192997 556126093 /nfs/dbraw/zinc/12/60/93/556126093.db2.gz MOYQSMIMNZFYPR-AREMUKBSSA-N 1 0 482.536 5.365 50 30 JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 ZINC000016957677 556188870 /nfs/dbraw/zinc/18/88/70/556188870.db2.gz HPSONYNAYXPGNY-UWURSXPMSA-N 1 0 495.598 5.659 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000025181468 556202959 /nfs/dbraw/zinc/20/29/59/556202959.db2.gz JAMWCFHNMWQTGJ-VWLOTQADSA-N 1 0 499.051 5.916 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000025182051 556203375 /nfs/dbraw/zinc/20/33/75/556203375.db2.gz HGPICESCJSBOPN-RUZDIDTESA-N 1 0 466.597 5.696 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1OC ZINC000025182000 556203403 /nfs/dbraw/zinc/20/34/03/556203403.db2.gz YXZZMCRFPXZRNE-AREMUKBSSA-N 1 0 496.623 5.705 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 ZINC000025181689 556203406 /nfs/dbraw/zinc/20/34/06/556203406.db2.gz WWVVTYXIMJVPTC-AREMUKBSSA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(O)c1 ZINC000025183248 556203738 /nfs/dbraw/zinc/20/37/38/556203738.db2.gz LTIFDBNVJBABJE-VWLOTQADSA-N 1 0 464.606 5.263 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000017209432 556241776 /nfs/dbraw/zinc/24/17/76/556241776.db2.gz ALVCSMKGHKLGSH-UHFFFAOYSA-O 1 0 479.387 6.127 50 30 JKEARO Cc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019286896 556337755 /nfs/dbraw/zinc/33/77/55/556337755.db2.gz MCGKQICFDBIUDB-UHFFFAOYSA-N 1 0 457.581 5.579 50 30 JKEARO c1[nH]c2ccc(OC[C@H]3CO3)cc2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000019300158 556339438 /nfs/dbraw/zinc/33/94/38/556339438.db2.gz SKABPGQSLFTFTE-LJAQVGFWSA-N 1 0 474.604 6.070 50 30 JKEARO COc1ccccc1N1CCN(/C(Nc2c(C)cc(C)cc2C)=[NH+]\c2c(C)cc(C)cc2C)CC1 ZINC000013129807 556354065 /nfs/dbraw/zinc/35/40/65/556354065.db2.gz JVCZRUDCHMTYMM-UHFFFAOYSA-N 1 0 470.661 6.468 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019707420 556360945 /nfs/dbraw/zinc/36/09/45/556360945.db2.gz USRUOLCXJKYGAZ-UHFFFAOYSA-N 1 0 483.619 6.122 50 30 JKEARO CSc1nc(-c2ccccc2)c(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019820450 556389674 /nfs/dbraw/zinc/38/96/74/556389674.db2.gz SJBMTTTYQAAXEE-UHFFFAOYSA-N 1 0 477.637 5.649 50 30 JKEARO C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000032623149 556453008 /nfs/dbraw/zinc/45/30/08/556453008.db2.gz XHHWWGNQOGIEPO-XMMPIXPASA-N 1 0 480.992 5.288 50 30 JKEARO C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000032623145 556453054 /nfs/dbraw/zinc/45/30/54/556453054.db2.gz QMCGSMCWXQFTJN-DEOSSOPVSA-N 1 0 480.992 5.288 50 30 JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000008430679 562939195 /nfs/dbraw/zinc/93/91/95/562939195.db2.gz GIOGHQHHSYLEQT-VXIGYJSRSA-N 1 0 462.634 5.521 50 30 JKEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000055212186 569591281 /nfs/dbraw/zinc/59/12/81/569591281.db2.gz NHAFLDDHDMHTGN-IIBYNOLFSA-N 1 0 490.576 5.546 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12 ZINC000061996966 569609611 /nfs/dbraw/zinc/60/96/11/569609611.db2.gz JPGONSRADJKPOD-MXCHMSEPSA-N 1 0 462.556 5.142 50 30 biogenic JKEARO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C1)CCCCC2 ZINC000062589961 569612238 /nfs/dbraw/zinc/61/22/38/569612238.db2.gz GDAGOWCFOSXGAM-GOSISDBHSA-N 1 0 493.608 5.286 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000035360939 569681986 /nfs/dbraw/zinc/68/19/86/569681986.db2.gz CAUWLWJBCKQXGA-OVFYEYCDSA-N 1 0 459.630 6.012 50 30 biogenic JKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(F)cc2)c(C)c1 ZINC000071405903 569697119 /nfs/dbraw/zinc/69/71/19/569697119.db2.gz XEVCNSYMTAALKX-DJDJECJDSA-N 1 0 477.693 7.434 50 30 JKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035671334 569706076 /nfs/dbraw/zinc/70/60/76/569706076.db2.gz TZEBUTLCUPGKJM-XMMPIXPASA-N 1 0 479.024 6.325 50 30 JKEARO CC[NH+](CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000035671597 569706232 /nfs/dbraw/zinc/70/62/32/569706232.db2.gz DBZLXEWUTZOQFM-DEOSSOPVSA-N 1 0 467.013 6.397 50 30 JKEARO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(C#N)cc1 ZINC000035844992 569715777 /nfs/dbraw/zinc/71/57/77/569715777.db2.gz YAFSHAKMRBHZOL-UHFFFAOYSA-N 1 0 457.618 5.723 50 30 JKEARO CCCCCCCCC(=O)N(C[C@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000095671104 569728455 /nfs/dbraw/zinc/72/84/55/569728455.db2.gz QLJOKWBNPKJPNB-SANMLTNESA-N 1 0 469.673 8.249 50 30 JKEARO [NH3+]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671139 569728493 /nfs/dbraw/zinc/72/84/93/569728493.db2.gz PFINVJYJNJHTFY-UHFFFAOYSA-N 1 0 463.131 5.345 50 30 JKEARO CCCCCCCCCCC(=O)N(C[C@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000096922497 569743717 /nfs/dbraw/zinc/74/37/17/569743717.db2.gz VKVYHILPGZBNRY-NDEPHWFRSA-N 1 0 497.727 9.029 50 30 JKEARO CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000097953052 569747491 /nfs/dbraw/zinc/74/74/91/569747491.db2.gz WJDYQOAGXJLBOE-DEOSSOPVSA-N 1 0 485.632 5.073 50 30 JKEARO CCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCC)cc2)cc1 ZINC000100013295 569751413 /nfs/dbraw/zinc/75/14/13/569751413.db2.gz LMDKWWQEAJSHLR-FLWNBWAVSA-N 1 0 454.655 9.091 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316108 569762159 /nfs/dbraw/zinc/76/21/59/569762159.db2.gz GTWCTSNPFFSZGT-JOCHJYFZSA-N 1 0 469.576 5.943 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316207 569762351 /nfs/dbraw/zinc/76/23/51/569762351.db2.gz OENWHQJLFQNDGX-AREMUKBSSA-N 1 0 483.612 5.445 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316165 569762372 /nfs/dbraw/zinc/76/23/72/569762372.db2.gz AKBRIRWNONMQEF-QFIPXVFZSA-N 1 0 467.560 5.697 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316458 569763021 /nfs/dbraw/zinc/76/30/21/569763021.db2.gz IAHPDYDFRQVJHO-QHCPKHFHSA-N 1 0 481.612 5.388 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316492 569763123 /nfs/dbraw/zinc/76/31/23/569763123.db2.gz FZTLDFUKPGVRFJ-QHCPKHFHSA-N 1 0 479.596 5.142 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341974 569765075 /nfs/dbraw/zinc/76/50/75/569765075.db2.gz ZLKIPJGVQKLYLK-DEOSSOPVSA-N 1 0 479.621 5.003 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341968 569765144 /nfs/dbraw/zinc/76/51/44/569765144.db2.gz ZSUFFSIHDAUXDU-XMMPIXPASA-N 1 0 463.622 5.767 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342032 569765247 /nfs/dbraw/zinc/76/52/47/569765247.db2.gz LQVNTLWMLDEMGP-DEOSSOPVSA-N 1 0 467.585 5.134 50 30 JKEARO CCCCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000100690103 569766982 /nfs/dbraw/zinc/76/69/82/569766982.db2.gz DJOBNAWQUYFHJH-SANMLTNESA-N 1 0 453.131 7.939 50 30 JKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCCCCC1 ZINC000100693202 569766996 /nfs/dbraw/zinc/76/69/96/569766996.db2.gz FCEDQJFOCXBWDK-UHFFFAOYSA-N 1 0 459.682 6.859 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346226 569769208 /nfs/dbraw/zinc/76/92/08/569769208.db2.gz XGMHMBFCSFHGEP-DEOSSOPVSA-N 1 0 451.586 5.897 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346518 569769983 /nfs/dbraw/zinc/76/99/83/569769983.db2.gz QKZGDDYURGXCSF-XMMPIXPASA-N 1 0 463.622 5.309 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346728 569770622 /nfs/dbraw/zinc/77/06/22/569770622.db2.gz GIMZUJFJBDHHKQ-QHCPKHFHSA-N 1 0 453.533 5.543 50 30 JKEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346804 569770767 /nfs/dbraw/zinc/77/07/67/569770767.db2.gz XWIGUNKSARICTR-HHHXNRCGSA-N 1 0 495.623 5.201 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346819 569771055 /nfs/dbraw/zinc/77/10/55/569771055.db2.gz VFPDOJQRUDRABS-VWNXMTODSA-N 1 0 463.622 5.352 50 30 JKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000036377872 569773758 /nfs/dbraw/zinc/77/37/58/569773758.db2.gz FHYUHJYICOJCMI-NESMGORTSA-N 1 0 495.728 6.210 50 30 JKEARO CCCCCCCCCCCCCCCCCC1=[NH+]n2c(nc3cc(C(=O)OCC)ccc32)C1 ZINC000100878844 569774025 /nfs/dbraw/zinc/77/40/25/569774025.db2.gz POFXTYKXSXTEAT-UHFFFAOYSA-N 1 0 467.698 8.235 50 30 JKEARO C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCCCCCCC ZINC000101012095 569779112 /nfs/dbraw/zinc/77/91/12/569779112.db2.gz JKEUADQYNFCOAQ-UHFFFAOYSA-O 1 0 451.804 8.187 50 30 JKEARO CCCCCCCCCCCC[N+](C)(C)C(C)(C)c1cc2c(cc1CC)C(C)(C)CCC2(C)C ZINC000101020232 569779674 /nfs/dbraw/zinc/77/96/74/569779674.db2.gz HJWKGZOZSAEPEQ-UHFFFAOYSA-N 1 0 470.850 9.830 50 30 JKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039370716 569809457 /nfs/dbraw/zinc/80/94/57/569809457.db2.gz LMTULNANRWECHI-UHFFFAOYSA-N 1 0 455.581 5.693 50 30 JKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102169740 569810607 /nfs/dbraw/zinc/81/06/07/569810607.db2.gz OUHVLFFLVJZTRA-HOGKFDNTSA-N 1 0 491.415 5.012 50 30 JKEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930343 569827995 /nfs/dbraw/zinc/82/79/95/569827995.db2.gz SGBWOXKSNCBIKM-TXTDGAROSA-N 1 0 498.623 5.256 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(CC)cc2)c(C)c1 ZINC000102930794 569828280 /nfs/dbraw/zinc/82/82/80/569828280.db2.gz UWBXIZWKRGGKLG-CJJGVWJISA-N 1 0 478.633 5.110 50 30 JKEARO CCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)CC(C)C ZINC000102995808 569830971 /nfs/dbraw/zinc/83/09/71/569830971.db2.gz RKOJSFIFVAUZRL-UHFFFAOYSA-N 1 0 481.729 5.668 50 30 JKEARO CCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@H](C)CC ZINC000102995533 569831017 /nfs/dbraw/zinc/83/10/17/569831017.db2.gz FZKZRNIXUNISNS-RUZDIDTESA-N 1 0 495.756 6.200 50 30 JKEARO CCCCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)NCCc3ccccc3)CC2)CC1 ZINC000102999830 569831244 /nfs/dbraw/zinc/83/12/44/569831244.db2.gz PQNORDOWNXMHLZ-UHFFFAOYSA-N 1 0 497.768 5.969 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[NH+]3CCCC3)c2c1 ZINC000103001160 569831350 /nfs/dbraw/zinc/83/13/50/569831350.db2.gz YLNDJKMJRFLVIJ-UHFFFAOYSA-N 1 0 467.742 8.226 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007567 569850001 /nfs/dbraw/zinc/85/00/01/569850001.db2.gz ZIZZEPHWHZTYEQ-ISKFKSNPSA-N 1 0 493.648 5.400 50 30 JKEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000169616039 569868277 /nfs/dbraw/zinc/86/82/77/569868277.db2.gz IPZJMNOCGXFENG-QOYCNBSOSA-N 1 0 469.423 5.393 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](C)CC ZINC000169679248 569869648 /nfs/dbraw/zinc/86/96/48/569869648.db2.gz QYMFONQOIIXRFD-KJOQGJGQSA-N 1 0 484.706 5.237 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680011 569870041 /nfs/dbraw/zinc/87/00/41/569870041.db2.gz VFPDOJQRUDRABS-LADGPHEKSA-N 1 0 463.622 5.352 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@@H](C)CC ZINC000169680349 569870463 /nfs/dbraw/zinc/87/04/63/569870463.db2.gz NODXUYHRLGBUFI-GBXCKJPGSA-N 1 0 467.585 5.276 50 30 JKEARO COc1cc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1 ZINC000239174604 570049411 /nfs/dbraw/zinc/04/94/11/570049411.db2.gz QHHMOASXEAKBQY-UHFFFAOYSA-N 1 0 489.619 5.996 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239377986 570051317 /nfs/dbraw/zinc/05/13/17/570051317.db2.gz OIYSDAXUGPPGTE-VUYJIWGASA-N 1 0 459.997 5.494 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccccc3)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239377985 570051346 /nfs/dbraw/zinc/05/13/46/570051346.db2.gz OIYSDAXUGPPGTE-OXVGDENJSA-N 1 0 459.997 5.494 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](C)CC ZINC000245328317 570065711 /nfs/dbraw/zinc/06/57/11/570065711.db2.gz NAERJJCOOBLMFX-UWDQQESISA-N 1 0 488.669 5.067 50 30 JKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@H](Cc1ccccc1)c1ccco1 ZINC000252693874 570094569 /nfs/dbraw/zinc/09/45/69/570094569.db2.gz GOLCHXGJBJEBAJ-SSVXTGLNSA-N 1 0 463.618 5.113 50 30 biogenic JKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@+]1(C)CCCC[C@H]1C ZINC000253389818 570095638 /nfs/dbraw/zinc/09/56/38/570095638.db2.gz LSPUOZQEYNSVSJ-VKFYHCSFSA-N 1 0 456.691 6.683 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000254399264 570105646 /nfs/dbraw/zinc/10/56/46/570105646.db2.gz SKYIWOGZYIRINV-HAIFGLGISA-N 1 0 483.737 6.578 50 30 JKEARO O=C(C[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 ZINC000001895913 194153703 /nfs/dbraw/zinc/15/37/03/194153703.db2.gz JHQFDHSPOYHZMH-GGZQPEMISA-N 1 0 491.449 5.425 50 30 JKEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(Cl)c2C)[n+]2cccc(C)c2)cc1OC ZINC000003322077 194281110 /nfs/dbraw/zinc/28/11/10/194281110.db2.gz FIORZZZFKHCBKX-UHFFFAOYSA-O 1 0 455.987 5.312 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000012653403 195077392 /nfs/dbraw/zinc/07/73/92/195077392.db2.gz CAUWLWJBCKQXGA-QVNPJVKASA-N 1 0 459.630 6.012 50 30 biogenic JKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000096498637 130108057 /nfs/dbraw/zinc/10/80/57/130108057.db2.gz PINMQSYWYPCTPM-LKAWRWRFSA-N 1 0 483.450 5.783 50 30 JKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498746 130108451 /nfs/dbraw/zinc/10/84/51/130108451.db2.gz QUKZYSBDYQNCPH-QTBBWUCDSA-N 1 0 492.660 5.818 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102482357 130135876 /nfs/dbraw/zinc/13/58/76/130135876.db2.gz FGGZMCUKCANYFO-NXLSWJSLSA-N 1 0 499.051 5.410 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000102533025 130186335 /nfs/dbraw/zinc/18/63/35/130186335.db2.gz CNULYUZUPPINFU-CZNAVJSXSA-N 1 0 478.633 5.246 50 30 JKEARO C[NH+](C)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](CC(C#N)C#N)C(=O)c1ccccc1 ZINC000102699015 130245684 /nfs/dbraw/zinc/24/56/84/130245684.db2.gz LJSDVNGNHSUNGO-HZFUHODCSA-N 1 0 463.581 5.383 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102861897 130332573 /nfs/dbraw/zinc/33/25/73/130332573.db2.gz WOVKHPYWMVMALW-NPJIAGGLSA-N 1 0 499.051 5.591 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(CC)cc2)cc1C ZINC000102880504 130356334 /nfs/dbraw/zinc/35/63/34/130356334.db2.gz OLGRODOQEWVWEG-ONQGDUAMSA-N 1 0 492.660 5.500 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102896429 130377880 /nfs/dbraw/zinc/37/78/80/130377880.db2.gz RHTFFTNUOGSCHQ-HOGKFDNTSA-N 1 0 491.415 5.154 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102896426 130377956 /nfs/dbraw/zinc/37/79/56/130377956.db2.gz RHTFFTNUOGSCHQ-MOBKVPTQSA-N 1 0 491.415 5.154 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102926814 130398961 /nfs/dbraw/zinc/39/89/61/130398961.db2.gz CORPKSYUUNWANC-CZNAVJSXSA-N 1 0 492.660 5.455 50 30 JKEARO C=C(C)COc1cc2oc(=O)c(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C)c2cc1Cl ZINC000009410698 518612242 /nfs/dbraw/zinc/61/22/42/518612242.db2.gz NMLFSJPBNTWQII-UHFFFAOYSA-N 1 0 495.019 5.033 50 30 JKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(C[C@H]3C(=O)NCC3(c4ccccc4)CCOCC3)CC2)CC1 ZINC000012052397 518642102 /nfs/dbraw/zinc/64/21/02/518642102.db2.gz YWGGIHOZIUKKNP-VPUSJEBWSA-N 1 0 462.678 5.256 50 30 JKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(C[C@@H]3C(=O)NCC3(c4ccccc4)CCOCC3)CC2)CC1 ZINC000012052395 518642993 /nfs/dbraw/zinc/64/29/93/518642993.db2.gz YWGGIHOZIUKKNP-XNMGPUDCSA-N 1 0 462.678 5.256 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](Cc4ccco4)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000008918461 518660864 /nfs/dbraw/zinc/66/08/64/518660864.db2.gz ZMOGVWVUKQZPKM-LWVVDTDHSA-N 1 0 479.617 5.613 50 30 biogenic JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCc1ccccc1 ZINC000016040212 518663224 /nfs/dbraw/zinc/66/32/24/518663224.db2.gz MFEOQXMSDXDLHC-AZLWMVJWSA-N 1 0 463.662 6.496 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12 ZINC000009044609 518663294 /nfs/dbraw/zinc/66/32/94/518663294.db2.gz RFDKIHZDUCQJAN-KHQAINAVSA-N 1 0 495.704 5.816 50 30 biogenic JKEARO C=C1CC[C@H](OCCC[NH3+])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O ZINC000065743035 518664807 /nfs/dbraw/zinc/66/48/07/518664807.db2.gz RAIPMHBURQASRR-BAUWAPLESA-N 1 0 457.743 7.107 50 30 in-vitro JKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCc1ccccc1 ZINC000009234671 518665493 /nfs/dbraw/zinc/66/54/93/518665493.db2.gz MFEOQXMSDXDLHC-NMARXLBESA-N 1 0 463.662 6.496 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309249 518712217 /nfs/dbraw/zinc/71/22/17/518712217.db2.gz BRVAUMFGJHTJJX-SHQCIBLASA-N 1 0 496.717 5.415 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309523 518712253 /nfs/dbraw/zinc/71/22/53/518712253.db2.gz SCIVOUASCNXNDG-ZEQKJWHPSA-N 1 0 484.706 5.237 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302815 518712808 /nfs/dbraw/zinc/71/28/08/518712808.db2.gz UCZWYXKNVDDJAI-HSZRJFAPSA-N 1 0 463.622 5.775 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036310128 518712858 /nfs/dbraw/zinc/71/28/58/518712858.db2.gz JYTXCUZKLRTOQR-RSXGOPAZSA-N 1 0 498.733 5.545 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305090 518716134 /nfs/dbraw/zinc/71/61/34/518716134.db2.gz NIBZJJPLTQXYHH-JOCHJYFZSA-N 1 0 470.013 5.308 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305958 518716211 /nfs/dbraw/zinc/71/62/11/518716211.db2.gz TZYIOLCHRHTVGT-HSZRJFAPSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1 ZINC000036303351 518717957 /nfs/dbraw/zinc/71/79/57/518717957.db2.gz KAWOXMBMBXBFEM-HSZRJFAPSA-N 1 0 491.632 5.536 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346756 518722923 /nfs/dbraw/zinc/72/29/23/518722923.db2.gz ODXKCINEZZBMDG-QHCPKHFHSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036303379 518723654 /nfs/dbraw/zinc/72/36/54/518723654.db2.gz RGVIYGPFDOKARP-QHCPKHFHSA-N 1 0 493.648 5.783 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305229 518724123 /nfs/dbraw/zinc/72/41/23/518724123.db2.gz KNDCFMSEBVRSTI-QHCPKHFHSA-N 1 0 466.025 6.072 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305160 518985717 /nfs/dbraw/zinc/98/57/17/518985717.db2.gz UQYLQDXFQFYRKJ-QFIPXVFZSA-N 1 0 467.997 5.061 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000036306170 518985961 /nfs/dbraw/zinc/98/59/61/518985961.db2.gz DNOPZCRSVHTTIJ-GGAORHGYSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305057 518987232 /nfs/dbraw/zinc/98/72/32/518987232.db2.gz RAUIFTRRPFVDLE-QFIPXVFZSA-N 1 0 482.024 5.308 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307402 518992931 /nfs/dbraw/zinc/99/29/31/518992931.db2.gz UKGXGFLEXZZKMA-HSZRJFAPSA-N 1 0 467.585 5.040 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302856 518993891 /nfs/dbraw/zinc/99/38/91/518993891.db2.gz DCCIANOZCMJZIR-XMMPIXPASA-N 1 0 491.632 5.011 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304123 518994517 /nfs/dbraw/zinc/99/45/17/518994517.db2.gz IDTBORHVPYJIPB-JOCHJYFZSA-N 1 0 471.548 5.025 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303613 518994661 /nfs/dbraw/zinc/99/46/61/518994661.db2.gz RBKRJUNWDXYVEM-HSZRJFAPSA-N 1 0 482.024 5.402 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccco2)CC1 ZINC000014980240 519070348 /nfs/dbraw/zinc/07/03/48/519070348.db2.gz XYNSVKIQEUYIEW-MHZLTWQESA-N 1 0 488.628 5.449 50 30 JKEARO C=CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(Cc1cccc3ccccc31)C(=O)N2CC ZINC000014754590 519070392 /nfs/dbraw/zinc/07/03/92/519070392.db2.gz PQUYZBGQRPYJFW-UHFFFAOYSA-N 1 0 483.612 5.224 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)cc2O)CC1 ZINC000012207361 519243084 /nfs/dbraw/zinc/24/30/84/519243084.db2.gz JWKSWPWPNRWQFH-UHFFFAOYSA-N 1 0 485.053 5.504 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000014971671 519243165 /nfs/dbraw/zinc/24/31/65/519243165.db2.gz PLCAJVVWBORWLK-UHFFFAOYSA-N 1 0 485.053 5.504 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccccc2OCC)CC1 ZINC000014978052 519243570 /nfs/dbraw/zinc/24/35/70/519243570.db2.gz ZJOKAOICIIDUCZ-UHFFFAOYSA-N 1 0 483.081 6.188 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(C)n2)CC1 ZINC000011912512 519243630 /nfs/dbraw/zinc/24/36/30/519243630.db2.gz QYXYNVFHIUEAIB-UHFFFAOYSA-N 1 0 454.043 5.493 50 30 JKEARO CC(C)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000009334936 519274421 /nfs/dbraw/zinc/27/44/21/519274421.db2.gz JKGGCHDSQXCXHZ-AUFGDNKASA-N 1 0 463.625 6.134 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036308701 519297324 /nfs/dbraw/zinc/29/73/24/519297324.db2.gz KGCDANZMLGKUDB-AREMUKBSSA-N 1 0 470.013 5.784 50 30 JKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036308707 519299136 /nfs/dbraw/zinc/29/91/36/519299136.db2.gz KIUNKIUTCOOFHC-AREMUKBSSA-N 1 0 470.013 5.784 50 30 JKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036308760 519304526 /nfs/dbraw/zinc/30/45/26/519304526.db2.gz BCLGMOJOWSTMCM-NDEPHWFRSA-N 1 0 479.621 5.393 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009271497 519778501 /nfs/dbraw/zinc/77/85/01/519778501.db2.gz YEARGLMJGPSZLP-VWLOTQADSA-N 1 0 478.633 5.301 50 30 JKEARO CC(C)c1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019682072 519833189 /nfs/dbraw/zinc/83/31/89/519833189.db2.gz TTZCJUIDKMUVMP-UHFFFAOYSA-N 1 0 485.635 6.394 50 30 JKEARO CCCCCCCCCCCCCCCCSc1sc(=[N+]2CCCCC2)sc1C ZINC000033354789 520003304 /nfs/dbraw/zinc/00/33/04/520003304.db2.gz HGIOOBMLLDWRNA-UHFFFAOYSA-N 1 0 456.851 9.963 50 30 JKEARO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@H]1[NH+]1CCCC1 ZINC000015861656 520244537 /nfs/dbraw/zinc/24/45/37/520244537.db2.gz MQCQPLMYCSKSPO-ZLOUITSBSA-N 1 0 465.972 6.727 50 30 JKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731138 520256530 /nfs/dbraw/zinc/25/65/30/520256530.db2.gz OJJRMSVVOSYAKZ-AREMUKBSSA-N 1 0 496.623 5.623 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)cc1 ZINC000025181961 520493378 /nfs/dbraw/zinc/49/33/78/520493378.db2.gz LBKNOPQPTWRRLU-AREMUKBSSA-N 1 0 480.624 6.005 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000025181442 520493404 /nfs/dbraw/zinc/49/34/04/520493404.db2.gz SFTBHSOFNKNSKV-XMMPIXPASA-N 1 0 484.040 5.606 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OCC)c1 ZINC000016736898 520493856 /nfs/dbraw/zinc/49/38/56/520493856.db2.gz ZYNHBPDIWBFKCK-SANMLTNESA-N 1 0 496.648 5.857 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000025181699 520494001 /nfs/dbraw/zinc/49/40/01/520494001.db2.gz AJQLQMXEWRSXQY-SANMLTNESA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1 ZINC000016736892 520494600 /nfs/dbraw/zinc/49/46/00/520494600.db2.gz OWBNKLKDRZONGK-RUZDIDTESA-N 1 0 482.621 5.467 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1 ZINC000016736908 520494809 /nfs/dbraw/zinc/49/48/09/520494809.db2.gz JOTFVVRGQSNDOX-XMMPIXPASA-N 1 0 470.585 5.598 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000025181301 520494851 /nfs/dbraw/zinc/49/48/51/520494851.db2.gz VRCBANIQGGVFMQ-AREMUKBSSA-N 1 0 497.079 6.519 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009066437 520599121 /nfs/dbraw/zinc/59/91/21/520599121.db2.gz XPVMVWWSYSUKFA-ZHHPLPSFSA-N 1 0 452.595 5.039 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020327198 520602340 /nfs/dbraw/zinc/60/23/40/520602340.db2.gz QSERJCOBHXNJRK-DCFHFQCYSA-N 1 0 490.644 5.444 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009233817 520647824 /nfs/dbraw/zinc/64/78/24/520647824.db2.gz UXAHJRPMHHCCRZ-ZHHPLPSFSA-N 1 0 454.998 5.227 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009174023 520650476 /nfs/dbraw/zinc/65/04/76/520650476.db2.gz YQHLKDQNJBWEHQ-MOBKVPTQSA-N 1 0 491.415 5.074 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020442950 520657048 /nfs/dbraw/zinc/65/70/48/520657048.db2.gz JLGMKPYWTPRJTK-SANMLTNESA-N 1 0 492.660 5.691 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000020133523 520658467 /nfs/dbraw/zinc/65/84/67/520658467.db2.gz NSKQTSBNXLRSMS-QFIPXVFZSA-N 1 0 452.938 5.006 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009270515 520842191 /nfs/dbraw/zinc/84/21/91/520842191.db2.gz DSPKYFBQEKWKLJ-IUKMQXEJSA-N 1 0 478.633 5.146 50 30 JKEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000020439363 520872326 /nfs/dbraw/zinc/87/23/26/520872326.db2.gz YDNABZRFCLLHQM-CPAAIMDTSA-N 1 0 476.661 5.911 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000019938351 520873506 /nfs/dbraw/zinc/87/35/06/520873506.db2.gz JVBXMPUJRQNPEW-AREMUKBSSA-N 1 0 478.633 5.519 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000016729641 520874001 /nfs/dbraw/zinc/87/40/01/520874001.db2.gz RVDJPUCIKJKYKF-RUZDIDTESA-N 1 0 464.606 5.012 50 30 JKEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)cc2)CC1 ZINC000009934841 521697267 /nfs/dbraw/zinc/69/72/67/521697267.db2.gz BKXHFIZJSDHXJV-TURZUDJPSA-N 1 0 492.417 5.561 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020358606 521756362 /nfs/dbraw/zinc/75/63/62/521756362.db2.gz BPXMXVZLMXHNSL-VWLOTQADSA-N 1 0 490.987 5.059 50 30 JKEARO C[NH+](C)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 ZINC000009380268 521856007 /nfs/dbraw/zinc/85/60/07/521856007.db2.gz LJSDVNGNHSUNGO-PKTNWEFCSA-N 1 0 463.581 5.383 50 30 JKEARO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020411365 521884833 /nfs/dbraw/zinc/88/48/33/521884833.db2.gz COTWGGIERJHNGH-QCWHOWFGSA-N 1 0 478.633 5.743 50 30 biogenic JKEARO COc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1 ZINC000016955982 523081753 /nfs/dbraw/zinc/08/17/53/523081753.db2.gz RGKJCVRCINAYDU-UHFFFAOYSA-N 1 0 454.575 5.227 50 30 JKEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2cccc(Br)c2)cc1 ZINC000016035376 523535253 /nfs/dbraw/zinc/53/52/53/523535253.db2.gz WMRQZRCDMNMLOR-UHFFFAOYSA-O 1 0 456.385 5.105 50 30 JKEARO COc1ccc(CNC(=S)C(C(=O)c2cc(C)n(Cc3cccs3)c2C)[n+]2ccccc2)cc1 ZINC000003305181 524017172 /nfs/dbraw/zinc/01/71/72/524017172.db2.gz ODENRMRUANYJMD-UHFFFAOYSA-O 1 0 490.674 5.239 50 30 JKEARO CCc1cccc(CC)c1NC(=S)C(C(=O)c1ccccc1Br)[n+]1ccccc1 ZINC000003248859 524067301 /nfs/dbraw/zinc/06/73/01/524067301.db2.gz NDTVPPXPSDNEIX-UHFFFAOYSA-O 1 0 468.440 5.912 50 30 JKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000009174672 525373665 /nfs/dbraw/zinc/37/36/65/525373665.db2.gz LAIIPZGWYCPXSI-MHZLTWQESA-N 1 0 484.596 5.104 50 30 JKEARO Cc1ccc2ccccc2c1C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000020462771 526240438 /nfs/dbraw/zinc/24/04/38/526240438.db2.gz PKWYJXZUOHWRHU-UHFFFAOYSA-N 1 0 485.635 6.022 50 30 JKEARO c1[nH]c2cccc(OC[C@H]3CO3)c2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000022521179 526392999 /nfs/dbraw/zinc/39/29/99/526392999.db2.gz QRZGZLKGADHPCU-MUUNZHRXSA-N 1 0 474.604 6.070 50 30 JKEARO [NH2+]=C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)NOC(=O)Nc1ccccc1 ZINC000012369889 526814601 /nfs/dbraw/zinc/81/46/01/526814601.db2.gz ALKAEHXITOTQQU-UHFFFAOYSA-N 1 0 478.858 5.396 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccc(Br)cc1 ZINC000008765893 527194799 /nfs/dbraw/zinc/19/47/99/527194799.db2.gz VGRZCDSPCVKBDI-UHFFFAOYSA-N 1 0 479.225 6.121 50 30 JKEARO O=C(c1cc(Cl)ccc1Cl)C(C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1 ZINC000009403912 527590599 /nfs/dbraw/zinc/59/05/99/527590599.db2.gz NLKBMPCLHRUFGE-UHFFFAOYSA-O 1 0 484.400 6.647 50 30 JKEARO O=C(/C=C\c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000033248418 527659784 /nfs/dbraw/zinc/65/97/84/527659784.db2.gz BGGSVFZYIPFEIN-JQCPSUHGSA-N 1 0 467.407 5.147 50 30 JKEARO O=C(C[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 ZINC000001895915 554001380 /nfs/dbraw/zinc/00/13/80/554001380.db2.gz JHQFDHSPOYHZMH-CBKLDFKFSA-N 1 0 491.449 5.425 50 30 JKEARO Cc1cc(C(C)(C)C)cc(C)c1SCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002277632 554129766 /nfs/dbraw/zinc/12/97/66/554129766.db2.gz APBQEJFTMGBOHG-UHFFFAOYSA-N 1 0 463.623 6.014 50 30 JKEARO O=C(C[n+]1c(-c2ccc(Cl)c(Cl)c2)cn2c1CCCCC2)c1ccc(Br)cc1 ZINC000002597810 554240134 /nfs/dbraw/zinc/24/01/34/554240134.db2.gz FAAGFOZKRZQENH-UHFFFAOYSA-N 1 0 479.225 6.121 50 30 JKEARO O=C(C[n+]1ccc(CCS[C@@H]2Cc3cccc4cccc2c34)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002810251 554359939 /nfs/dbraw/zinc/35/99/39/554359939.db2.gz MRSMFTOFSRMZRP-AREMUKBSSA-N 1 0 455.559 5.492 50 30 JKEARO Cc1ccc(/C=C\C2=Cc3c(C#N)c(NC(=O)C[N@@H+](C)C4CCCCC4)sc3C(C)(C)C2)o1 ZINC000004489207 554477776 /nfs/dbraw/zinc/47/77/76/554477776.db2.gz URSRZZFAVLZYBP-QBFSEMIESA-N 1 0 463.647 6.502 50 30 JKEARO CN(C)c1ccc(/C=[NH+]/N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 ZINC000008435044 554587203 /nfs/dbraw/zinc/58/72/03/554587203.db2.gz XAVKXDBXWZYNNB-MTDXEUNCSA-N 1 0 486.417 6.109 50 30 JKEARO N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC[NH+]1CCCCCC1 ZINC000008443224 554592958 /nfs/dbraw/zinc/59/29/58/554592958.db2.gz WSGSLIUVYIENFC-UHFFFAOYSA-N 1 0 454.064 6.970 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000008738079 554639473 /nfs/dbraw/zinc/63/94/73/554639473.db2.gz MCDLRTHJINZZBH-RUZDIDTESA-N 1 0 464.606 5.012 50 30 JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccccc34)c3ccccc23)cc1 ZINC000008770122 554670535 /nfs/dbraw/zinc/67/05/35/554670535.db2.gz QNSOXICMTHZKLD-VXIGYJSRSA-N 1 0 493.607 5.221 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccccc1 ZINC000008771554 554671507 /nfs/dbraw/zinc/67/15/07/554671507.db2.gz HSBKRUINJNCCAM-DFPJYHPSSA-N 1 0 481.571 5.351 50 30 JKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccccc34)c3ccccc23)cc1 ZINC000008771598 554671593 /nfs/dbraw/zinc/67/15/93/554671593.db2.gz YMJMOKBABKRYJT-BOMYWPOKSA-N 1 0 477.608 5.520 50 30 JKEARO Cc1ccc([C@H](CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1 ZINC000008918120 554814141 /nfs/dbraw/zinc/81/41/41/554814141.db2.gz AVLGIVLUSURHOE-JKKYFPJOSA-N 1 0 463.618 5.227 50 30 biogenic JKEARO COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)ccc3NC(C)(C)/C2=[NH+]\Cc2ccccc2)S1 ZINC000008965058 554839222 /nfs/dbraw/zinc/83/92/22/554839222.db2.gz SHKKHMBXJNKSQE-QYQHSDTDSA-N 1 0 494.638 5.547 50 30 JKEARO Cc1cc(C)cc(NC(=S)C(C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1 ZINC000009403056 555161044 /nfs/dbraw/zinc/16/10/44/555161044.db2.gz CPBWKTGBIGZUEV-UHFFFAOYSA-O 1 0 486.488 7.246 50 30 JKEARO C=C(C)COc1ccc2c(C)c(CC(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1 ZINC000013623567 555537931 /nfs/dbraw/zinc/53/79/31/555537931.db2.gz IVZTUAPWKJIJPF-UHFFFAOYSA-N 1 0 488.628 5.017 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1 ZINC000019923328 555540165 /nfs/dbraw/zinc/54/01/65/555540165.db2.gz YFZSRQDNJYRCDN-RUZDIDTESA-N 1 0 463.622 5.261 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000019938352 555556139 /nfs/dbraw/zinc/55/61/39/555556139.db2.gz JVBXMPUJRQNPEW-SANMLTNESA-N 1 0 478.633 5.519 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000019938446 555556607 /nfs/dbraw/zinc/55/66/07/555556607.db2.gz XLBYLVWZUZUKAI-SIBVEZHUSA-N 1 0 490.644 5.228 50 30 JKEARO c1ccc(SC2=CC3=N[C@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C/C2=[NH+]\C2CCCCC2)cc1 ZINC000013739419 555606680 /nfs/dbraw/zinc/60/66/80/555606680.db2.gz DRIFNVWYJUSRAJ-FIUSRYAKSA-N 1 0 483.725 8.209 50 30 JKEARO c1ccc(SC2=CC3=N[C@]45CCCC[C@H]4CC4=C(CCCC4)N5C3=C/C2=[NH+]\C2CCCCC2)cc1 ZINC000013739418 555606738 /nfs/dbraw/zinc/60/67/38/555606738.db2.gz DRIFNVWYJUSRAJ-WZPUEXGESA-N 1 0 483.725 8.209 50 30 JKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020057960 555621634 /nfs/dbraw/zinc/62/16/34/555621634.db2.gz KAWGPOAQQGHTPI-HHHXNRCGSA-N 1 0 492.660 5.512 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020065384 555625217 /nfs/dbraw/zinc/62/52/17/555625217.db2.gz UPAVOFKNNOJCHR-HHHXNRCGSA-N 1 0 484.596 5.022 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000020065653 555625260 /nfs/dbraw/zinc/62/52/60/555625260.db2.gz IFEOADKUHATIHV-QFIPXVFZSA-N 1 0 491.415 5.231 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1 ZINC000020080131 555629040 /nfs/dbraw/zinc/62/90/40/555629040.db2.gz WGFZBCARVAHEBQ-QHCPKHFHSA-N 1 0 470.635 5.011 50 30 JKEARO BrC(/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=C\c1ccccc1 ZINC000020080770 555629771 /nfs/dbraw/zinc/62/97/71/555629771.db2.gz AUSBEOZKCOXIJT-QIPNQRGUSA-N 1 0 460.419 5.815 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020103079 555635101 /nfs/dbraw/zinc/63/51/01/555635101.db2.gz HUOQFEDPSDCVNR-QFIPXVFZSA-N 1 0 491.415 5.231 50 30 JKEARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)C=Cc4cccc(OC)c4OC)ccc3n2)CC1 ZINC000020108685 555643784 /nfs/dbraw/zinc/64/37/84/555643784.db2.gz XKABEZNWSNKCAL-FMIVXFBMSA-N 1 0 460.578 5.004 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000020113780 555651551 /nfs/dbraw/zinc/65/15/51/555651551.db2.gz VZJTZHOUQBRIEP-XSCYCRSJSA-N 1 0 484.684 5.708 50 30 biogenic JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020134112 555658490 /nfs/dbraw/zinc/65/84/90/555658490.db2.gz DJDDJTZOVYQQQQ-RUZDIDTESA-N 1 0 478.633 5.303 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000020150191 555666352 /nfs/dbraw/zinc/66/63/52/555666352.db2.gz SPXCCNDTORQFMP-JOCHJYFZSA-N 1 0 452.938 5.006 50 30 JKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C(C)C ZINC000020150200 555666613 /nfs/dbraw/zinc/66/66/13/555666613.db2.gz LTMCITJHWDCTRQ-UHFFFAOYSA-N 1 0 499.662 6.703 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 ZINC000020219202 555713339 /nfs/dbraw/zinc/71/33/39/555713339.db2.gz IEIUTWLWWOGWFQ-HSZRJFAPSA-N 1 0 496.991 5.405 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 ZINC000020219200 555713356 /nfs/dbraw/zinc/71/33/56/555713356.db2.gz NGEPVOVBZPDJBG-JOCHJYFZSA-N 1 0 482.964 5.015 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2nc(-c3ccccc3)sc2C)[C@H]1c1ccc(C)o1 ZINC000020219694 555715492 /nfs/dbraw/zinc/71/54/92/555715492.db2.gz MZKSNKVFRAQMCN-HSZRJFAPSA-N 1 0 493.629 5.330 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020230604 555721085 /nfs/dbraw/zinc/72/10/85/555721085.db2.gz BNCOWFGVDDNWCO-VWLOTQADSA-N 1 0 464.606 5.092 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231813 555721691 /nfs/dbraw/zinc/72/16/91/555721691.db2.gz WWSUOJXLJMMLSP-SANMLTNESA-N 1 0 494.632 5.184 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020234247 555725945 /nfs/dbraw/zinc/72/59/45/555725945.db2.gz BXCMDFYYYDLPHM-JOCHJYFZSA-N 1 0 491.415 5.312 50 30 JKEARO C[N@H+](CCc1c[nH]c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc12)C1CCCCC1 ZINC000022654317 555940788 /nfs/dbraw/zinc/94/07/88/555940788.db2.gz FOIOGNQPYOXZOH-UHFFFAOYSA-N 1 0 467.429 5.746 50 30 JKEARO Cc1ccc(-c2ccc(CCC(=O)N3CCC([NH+](C)C)CC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023440742 556060020 /nfs/dbraw/zinc/06/00/20/556060020.db2.gz NISIRPICRDKNBV-UHFFFAOYSA-N 1 0 468.645 5.312 50 30 JKEARO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012628460 556093052 /nfs/dbraw/zinc/09/30/52/556093052.db2.gz MZRFXPHVZPMTEA-UGKGYDQZSA-N 1 0 466.990 5.283 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080773 556119026 /nfs/dbraw/zinc/11/90/26/556119026.db2.gz LXPRTYFIURYSGS-AREMUKBSSA-N 1 0 492.660 5.611 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080819 556119160 /nfs/dbraw/zinc/11/91/60/556119160.db2.gz WLBHZYWOGRIOOY-HHHXNRCGSA-N 1 0 492.660 5.827 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000024080873 556119467 /nfs/dbraw/zinc/11/94/67/556119467.db2.gz PNFWUTCBDKZEOR-XMMPIXPASA-N 1 0 485.024 5.357 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081123 556119856 /nfs/dbraw/zinc/11/98/56/556119856.db2.gz LTUJMWICEWMEPB-DEOSSOPVSA-N 1 0 483.008 5.133 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](Cc4ccco4)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000012866735 556120672 /nfs/dbraw/zinc/12/06/72/556120672.db2.gz ZMOGVWVUKQZPKM-RJWKWEOPSA-N 1 0 479.617 5.613 50 30 biogenic JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000024117413 556122234 /nfs/dbraw/zinc/12/22/34/556122234.db2.gz WDGHFOPWUJTDQV-HXUWFJFHSA-N 1 0 497.806 5.185 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116129 556122283 /nfs/dbraw/zinc/12/22/83/556122283.db2.gz OBZJBHAODNAYTP-AREMUKBSSA-N 1 0 490.644 5.387 50 30 JKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024146981 556123459 /nfs/dbraw/zinc/12/34/59/556123459.db2.gz YGLVESSIVXTXLA-DEOSSOPVSA-N 1 0 485.024 5.439 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000024147897 556124057 /nfs/dbraw/zinc/12/40/57/556124057.db2.gz WDEWQBNCZYAILQ-MHZLTWQESA-N 1 0 496.563 5.152 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024334134 556129684 /nfs/dbraw/zinc/12/96/84/556129684.db2.gz ZFCIMVHFXLPQAC-MHZLTWQESA-N 1 0 490.644 5.603 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1 ZINC000025181951 556203390 /nfs/dbraw/zinc/20/33/90/556203390.db2.gz LBKNOPQPTWRRLU-SANMLTNESA-N 1 0 480.624 6.005 50 30 JKEARO Cc1ccc[n+](C(C(=O)c2ccc(OC(F)F)cc2OC(F)F)C(=S)Nc2ccccc2C)c1 ZINC000013109542 556308434 /nfs/dbraw/zinc/30/84/34/556308434.db2.gz JDVGQPLFRSMPMW-UHFFFAOYSA-O 1 0 493.502 5.845 50 30 JKEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000028464456 556333802 /nfs/dbraw/zinc/33/38/02/556333802.db2.gz HGWYGUILVZGJEC-QGZVFWFLSA-N 1 0 478.228 5.354 50 30 JKEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1OCc1ccccc1 ZINC000019594640 556356537 /nfs/dbraw/zinc/35/65/37/556356537.db2.gz AGUKFXNORFBVEF-NJZRLIGZSA-N 1 0 465.597 5.579 50 30 JKEARO CCn1c2ccccc2c2cc(/C=N/N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)ccc21 ZINC000019682503 556359758 /nfs/dbraw/zinc/35/97/58/556359758.db2.gz WRYRYVFRBIBJBV-STKMKYKTSA-N 1 0 470.620 6.536 50 30 JKEARO COc1cc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1 ZINC000019682292 556359847 /nfs/dbraw/zinc/35/98/47/556359847.db2.gz QHHMOASXEAKBQY-STKMKYKTSA-N 1 0 489.619 5.996 50 30 JKEARO BrC(/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1 ZINC000019807988 556379308 /nfs/dbraw/zinc/37/93/08/556379308.db2.gz ISGBSPLELUKAAH-GRJNBTBRSA-N 1 0 458.403 5.796 50 30 JKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1OC ZINC000008430707 562939239 /nfs/dbraw/zinc/93/92/39/562939239.db2.gz RTSQRIZVMPEGSS-CVJKAFSHSA-N 1 0 492.660 5.530 50 30 JKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(C)cc1 ZINC000038143450 563131636 /nfs/dbraw/zinc/13/16/36/563131636.db2.gz GYPJLVSMXMRBEE-UHFFFAOYSA-N 1 0 451.631 6.037 50 30 JKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430696 569589459 /nfs/dbraw/zinc/58/94/59/569589459.db2.gz QUKZYSBDYQNCPH-CDIAOGBUSA-N 1 0 492.660 5.818 50 30 JKEARO c1ccc(Nc2ccc3c(c2)=[N+]2C(c4ccccc4)=C[C@@H](c4ccccc4)C[C@]2(c2ccccc2)N=3)cc1 ZINC000061967396 569609638 /nfs/dbraw/zinc/60/96/38/569609638.db2.gz SXLNDPHCVCMBHL-HAOFGYRCSA-N 1 0 489.622 7.414 50 30 JKEARO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(F)cc2)c(C)c1 ZINC000071405904 569697204 /nfs/dbraw/zinc/69/72/04/569697204.db2.gz XEVCNSYMTAALKX-JNWXKXLUSA-N 1 0 477.693 7.434 50 30 JKEARO CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[NH+](CC)CC)cc1 ZINC000072399701 569703587 /nfs/dbraw/zinc/70/35/87/569703587.db2.gz QOTIDDHANGFPGH-UHFFFAOYSA-N 1 0 468.638 6.177 50 30 in-vitro JKEARO C[NH+](C)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671305 569706050 /nfs/dbraw/zinc/70/60/50/569706050.db2.gz LMGZRJMGOUWRBT-JOCHJYFZSA-N 1 0 452.986 5.791 50 30 JKEARO CC[NH+](CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671594 569706265 /nfs/dbraw/zinc/70/62/65/569706265.db2.gz QAVUOHKGQBHXSS-DEOSSOPVSA-N 1 0 481.040 6.571 50 30 JKEARO COc1ccc(NC(=O)c2c(NC(=O)C[NH2+]CC(C)C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000082108704 569708184 /nfs/dbraw/zinc/70/81/84/569708184.db2.gz QVCUEXXCOIFOFB-KRWDZBQOSA-N 1 0 471.667 6.378 50 30 JKEARO CC[NH+](CC)CCNC1=Nc2ccccc2N=C(c2ccc([C@H](OC)c3ccccc3)cc2)C1 ZINC000096580226 569741698 /nfs/dbraw/zinc/74/16/98/569741698.db2.gz SEJWHQWWMMBQEE-GDLZYMKVSA-N 1 0 454.618 6.099 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000097951146 569747276 /nfs/dbraw/zinc/74/72/76/569747276.db2.gz PFMOLLPOUMYRJS-MHZLTWQESA-N 1 0 479.770 6.632 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(OCCC(C)C)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048794 569750014 /nfs/dbraw/zinc/75/00/14/569750014.db2.gz HGMJBYWICKBNLM-FIRIVFDPSA-N 1 0 481.721 6.776 50 30 JKEARO COc1ccc(C=CC(=O)C=CNNc2ccc(Cc3ccc(Cl)cc3Cl)n[nH+]2)cc1 ZINC000100329174 569757502 /nfs/dbraw/zinc/75/75/02/569757502.db2.gz QQBZDXLOQRGLTI-IMOCCOEESA-N 1 0 455.345 5.096 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301827 569759192 /nfs/dbraw/zinc/75/91/92/569759192.db2.gz LEEXCTGITSPXKP-XMMPIXPASA-N 1 0 466.025 6.166 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301667 569759298 /nfs/dbraw/zinc/75/92/98/569759298.db2.gz NMFFORQYHJQDOF-QHCPKHFHSA-N 1 0 484.040 6.174 50 30 JKEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301754 569759314 /nfs/dbraw/zinc/75/93/14/569759314.db2.gz MDWYCHOXGHQFPT-DEOSSOPVSA-N 1 0 482.024 5.095 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316164 569762312 /nfs/dbraw/zinc/76/23/12/569762312.db2.gz AKBRIRWNONMQEF-JOCHJYFZSA-N 1 0 467.560 5.697 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316352 569762763 /nfs/dbraw/zinc/76/27/63/569762763.db2.gz AUKOWCWOYRTUTF-XMMPIXPASA-N 1 0 477.649 6.021 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316477 569762976 /nfs/dbraw/zinc/76/29/76/569762976.db2.gz PMNRLCRMKBHIGR-JOCHJYFZSA-N 1 0 467.585 5.142 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316515 569763286 /nfs/dbraw/zinc/76/32/86/569763286.db2.gz UOQNFICFYKFLHY-HSZRJFAPSA-N 1 0 467.585 5.142 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000036341989 569765140 /nfs/dbraw/zinc/76/51/40/569765140.db2.gz WNFKEFDJZWTUIK-URXFXBBRSA-N 1 0 479.621 5.146 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@@H](C)CC ZINC000036342077 569765283 /nfs/dbraw/zinc/76/52/83/569765283.db2.gz XKXQYDCZFGBMKE-RDPSFJRHSA-N 1 0 467.585 5.276 50 30 JKEARO CCCCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000100690100 569766910 /nfs/dbraw/zinc/76/69/10/569766910.db2.gz DJOBNAWQUYFHJH-AREMUKBSSA-N 1 0 453.131 7.939 50 30 JKEARO CCCCCCC[NH+](CCCCCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000100677600 569766613 /nfs/dbraw/zinc/76/66/13/569766613.db2.gz HQZGFIVRCZMFHE-UHFFFAOYSA-N 1 0 496.139 9.080 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345813 569768226 /nfs/dbraw/zinc/76/82/26/569768226.db2.gz BVJKDPGECPFZEW-QHCPKHFHSA-N 1 0 467.585 5.140 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345844 569768437 /nfs/dbraw/zinc/76/84/37/569768437.db2.gz OILPISZSJXKYQT-RUZDIDTESA-N 1 0 463.622 5.303 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346541 569770075 /nfs/dbraw/zinc/77/00/75/569770075.db2.gz PKPYEFKYAYFYMU-RUZDIDTESA-N 1 0 459.634 6.075 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346660 569770293 /nfs/dbraw/zinc/77/02/93/569770293.db2.gz QCDHXDRCFHDRGQ-QHCPKHFHSA-N 1 0 455.549 5.790 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346608 569770311 /nfs/dbraw/zinc/77/03/11/569770311.db2.gz NVYMHPSESMULPB-JOCHJYFZSA-N 1 0 471.548 5.027 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346761 569770845 /nfs/dbraw/zinc/77/08/45/569770845.db2.gz RUVXYZUJEXMARR-QHCPKHFHSA-N 1 0 471.548 5.027 50 30 JKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000036377874 569773763 /nfs/dbraw/zinc/77/37/63/569773763.db2.gz FHYUHJYICOJCMI-NKRIJISQSA-N 1 0 495.728 6.210 50 30 JKEARO COc1ccc(-c2cc(C(=O)Nc3ccc(N4CC[N@@H+]5CCC[C@@H]5C4)cc3)c3c(C)noc3n2)cc1 ZINC000036613750 569778052 /nfs/dbraw/zinc/77/80/52/569778052.db2.gz ZKRVJLLJHSEEJS-JOCHJYFZSA-N 1 0 483.572 5.128 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102168972 569810396 /nfs/dbraw/zinc/81/03/96/569810396.db2.gz JEXJGHTZKVSGIY-SBXHHDGASA-N 1 0 485.024 5.057 50 30 JKEARO C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCC=C ZINC000039931375 569812267 /nfs/dbraw/zinc/81/22/67/569812267.db2.gz MKKLNPDEIDJCBL-UHFFFAOYSA-N 1 0 466.727 6.763 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102927825 569826908 /nfs/dbraw/zinc/82/69/08/569826908.db2.gz JSMRTIIVKGUKOA-NPJIAGGLSA-N 1 0 478.633 5.065 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930340 569827938 /nfs/dbraw/zinc/82/79/38/569827938.db2.gz SGBWOXKSNCBIKM-DFXXOVSGSA-N 1 0 498.623 5.256 50 30 JKEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000043191313 569838164 /nfs/dbraw/zinc/83/81/64/569838164.db2.gz VHHYJVBCZYGSGI-UHFFFAOYSA-O 1 0 477.466 5.582 50 30 JKEARO Cc1cc(C)cc(NC(=NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)NCc2ccncc2)c1 ZINC000045940107 569840324 /nfs/dbraw/zinc/84/03/24/569840324.db2.gz NENCKCYXSXRIJO-UHFFFAOYSA-N 1 0 455.606 5.082 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000105003318 569849192 /nfs/dbraw/zinc/84/91/92/569849192.db2.gz BRVAUMFGJHTJJX-IGKIAQTJSA-N 1 0 496.717 5.415 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](C)CC ZINC000105004466 569849863 /nfs/dbraw/zinc/84/98/63/569849863.db2.gz NAERJJCOOBLMFX-KJWPAHLWSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@H](C)CC ZINC000105012884 569851289 /nfs/dbraw/zinc/85/12/89/569851289.db2.gz NODXUYHRLGBUFI-HYBUGGRVSA-N 1 0 467.585 5.276 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H]1CCCO1 ZINC000230110722 570044827 /nfs/dbraw/zinc/04/48/27/570044827.db2.gz UYKMXNCWHIEUAF-YWEHKCAJSA-N 1 0 461.606 5.106 50 30 JKEARO OC1(CC#CC[N@+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000239433558 570052282 /nfs/dbraw/zinc/05/22/82/570052282.db2.gz XZLPSADMVMLMJD-BVGRYSDNSA-N 1 0 470.636 6.501 50 30 JKEARO OC1(CC#CC[N@+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000239433560 570052301 /nfs/dbraw/zinc/05/23/01/570052301.db2.gz XZLPSADMVMLMJD-WHMAPKLYSA-N 1 0 470.636 6.501 50 30 JKEARO COc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1 ZINC000244659461 570054170 /nfs/dbraw/zinc/05/41/70/570054170.db2.gz HDDNIPBJUTTYMC-UHFFFAOYSA-N 1 0 489.619 5.996 50 30 JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](C)CC ZINC000245280452 570061955 /nfs/dbraw/zinc/06/19/55/570061955.db2.gz QYMFONQOIIXRFD-VIICAESSSA-N 1 0 484.706 5.237 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245280760 570061975 /nfs/dbraw/zinc/06/19/75/570061975.db2.gz SCIVOUASCNXNDG-JYFHCDHNSA-N 1 0 484.706 5.237 50 30 JKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]C[C@@H]4C(=O)O[C@@H]5C[C@]6(C)CCCC(=C)[C@@H]6C[C@H]45)[C@H]3C[C@@H]12 ZINC000253390501 570095749 /nfs/dbraw/zinc/09/57/49/570095749.db2.gz XBMIBTWVMZWNPS-OFOPBJCOSA-N 1 0 481.677 5.204 50 30 biogenic JKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499829 570101055 /nfs/dbraw/zinc/10/10/55/570101055.db2.gz PCQOCZFRNWALDD-HGBUFELGSA-N 1 0 455.683 5.942 50 30 biogenic JKEARO C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000256432262 570107166 /nfs/dbraw/zinc/10/71/66/570107166.db2.gz IHTMWCSSFCOBDV-QSLZVDGWSA-N 1 0 485.651 7.186 50 30 JKEARO COc1ccc(CNC(=S)C(C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1 ZINC000003325433 194282947 /nfs/dbraw/zinc/28/29/47/194282947.db2.gz MCJAGALXWJOQJG-UHFFFAOYSA-O 1 0 489.448 5.084 50 30 JKEARO CCc1cccc(CC)c1NC(=S)C(C(=O)c1ccc(Br)cc1)[n+]1ccccc1 ZINC000009630593 194827070 /nfs/dbraw/zinc/82/70/70/194827070.db2.gz NQJYCBNSSIUXFU-UHFFFAOYSA-O 1 0 468.440 5.912 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000012653400 195077236 /nfs/dbraw/zinc/07/72/36/195077236.db2.gz CAUWLWJBCKQXGA-FZFMXQKPSA-N 1 0 459.630 6.012 50 30 biogenic JKEARO c1[nH]c2ccc(C[C@@H]3CO3)cc2c1CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000020791506 195225743 /nfs/dbraw/zinc/22/57/43/195225743.db2.gz XRPVTUJELVMDEK-GDLZYMKVSA-N 1 0 458.605 6.233 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12 ZINC000059410286 195399188 /nfs/dbraw/zinc/39/91/88/195399188.db2.gz JPGONSRADJKPOD-LEKAPFLCSA-N 1 0 462.556 5.142 50 30 biogenic JKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498740 130108054 /nfs/dbraw/zinc/10/80/54/130108054.db2.gz WQHKZKBIANQYSM-GQZPPLQUSA-N 1 0 464.606 5.038 50 30 JKEARO O=C(/C=C\c1cn(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000096498663 130108112 /nfs/dbraw/zinc/10/81/12/130108112.db2.gz QZQFSLDSRMMLOQ-OVTQYCMBSA-N 1 0 481.434 5.537 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102482365 130135932 /nfs/dbraw/zinc/13/59/32/130135932.db2.gz FGGZMCUKCANYFO-SBXHHDGASA-N 1 0 499.051 5.410 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102488024 130142123 /nfs/dbraw/zinc/14/21/23/130142123.db2.gz MTOKZCOSBKTSKA-IUKMQXEJSA-N 1 0 460.574 5.320 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102506965 130161401 /nfs/dbraw/zinc/16/14/01/130161401.db2.gz AEZNQILYXNSHTH-MOBKVPTQSA-N 1 0 491.415 5.074 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102515625 130168985 /nfs/dbraw/zinc/16/89/85/130168985.db2.gz VSSKEZFORUIGDJ-CJJGVWJISA-N 1 0 494.632 5.026 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102518362 130171149 /nfs/dbraw/zinc/17/11/49/130171149.db2.gz VBAWRWTUAMIYJX-NPJIAGGLSA-N 1 0 478.633 5.145 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102518352 130171252 /nfs/dbraw/zinc/17/12/52/130171252.db2.gz VBAWRWTUAMIYJX-IUKMQXEJSA-N 1 0 478.633 5.145 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102893606 130375491 /nfs/dbraw/zinc/37/54/91/130375491.db2.gz ADEYCQNKPYPMAD-TXTDGAROSA-N 1 0 498.623 5.120 50 30 JKEARO CCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)CC1 ZINC000102995913 130442891 /nfs/dbraw/zinc/44/28/91/130442891.db2.gz MKSYSKCMZDXNPD-MUUNZHRXSA-N 1 0 481.725 5.634 50 30 JKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)CC1 ZINC000014742381 518643076 /nfs/dbraw/zinc/64/30/76/518643076.db2.gz QOFNSUJORBQKOX-MUUNZHRXSA-N 1 0 498.671 5.226 50 30 JKEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2cccc(C(F)(F)F)c2)c1=O ZINC000015003762 518652924 /nfs/dbraw/zinc/65/29/24/518652924.db2.gz HOFCPAYQVFOBNI-UHFFFAOYSA-N 1 0 466.887 5.080 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036309239 518714059 /nfs/dbraw/zinc/71/40/59/518714059.db2.gz HXCHHCFKIDHCNU-BVAGGSTKSA-N 1 0 484.706 5.415 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036303377 518714191 /nfs/dbraw/zinc/71/41/91/518714191.db2.gz RGVIYGPFDOKARP-HSZRJFAPSA-N 1 0 493.648 5.783 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305699 518715774 /nfs/dbraw/zinc/71/57/74/518715774.db2.gz SCGDAKBEHPCYDR-HSZRJFAPSA-N 1 0 463.622 5.673 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308028 518715857 /nfs/dbraw/zinc/71/58/57/518715857.db2.gz JDIBEJLZBOXTCD-RUZDIDTESA-N 1 0 477.624 6.466 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307943 518716481 /nfs/dbraw/zinc/71/64/81/518716481.db2.gz ONYHDSBRAOCGCY-XMMPIXPASA-N 1 0 477.624 6.466 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305146 518723184 /nfs/dbraw/zinc/72/31/84/518723184.db2.gz LECOZSDPGJXOGI-QFIPXVFZSA-N 1 0 451.998 5.824 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[nH]1)C1CCCCC1 ZINC000036207910 518725079 /nfs/dbraw/zinc/72/50/79/518725079.db2.gz TVCZYTYWUCGAFP-FQEVSTJZSA-N 1 0 467.635 5.122 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036301907 518725379 /nfs/dbraw/zinc/72/53/79/518725379.db2.gz WJNQYZFSYPFBMA-DEOSSOPVSA-N 1 0 466.025 6.166 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316353 518725625 /nfs/dbraw/zinc/72/56/25/518725625.db2.gz AUKOWCWOYRTUTF-DEOSSOPVSA-N 1 0 477.649 6.021 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304194 518983613 /nfs/dbraw/zinc/98/36/13/518983613.db2.gz JDIXPMQTLJUPSN-QFIPXVFZSA-N 1 0 471.548 5.027 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304924 518987091 /nfs/dbraw/zinc/98/70/91/518987091.db2.gz SRMYIVMZFYHISU-VWLOTQADSA-N 1 0 461.606 5.057 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000036304467 518987365 /nfs/dbraw/zinc/98/73/65/518987365.db2.gz ARJWQCZCNHADFZ-QPPBQGQZSA-N 1 0 479.621 5.146 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036305815 518987402 /nfs/dbraw/zinc/98/74/02/518987402.db2.gz GZDUXHFQIGTJJH-GMAHTHKFSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307958 518993753 /nfs/dbraw/zinc/99/37/53/518993753.db2.gz BUZZLWQBRZNIGR-XMMPIXPASA-N 1 0 493.623 5.703 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302653 518993963 /nfs/dbraw/zinc/99/39/63/518993963.db2.gz AKYRSDNBKQRYKR-XMMPIXPASA-N 1 0 491.632 5.011 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303718 518994534 /nfs/dbraw/zinc/99/45/34/518994534.db2.gz CETYOGVNUMBSKR-HSZRJFAPSA-N 1 0 470.013 5.400 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016734894 519020748 /nfs/dbraw/zinc/02/07/48/519020748.db2.gz NUUVAZZAKHYVFF-MHZLTWQESA-N 1 0 498.579 5.184 50 30 JKEARO C=CCOc1cccc2c1cc(C(=O)NCC[NH+]1CCCCC1)n2Cc1ccc(C(F)(F)F)cc1 ZINC000035912885 519064185 /nfs/dbraw/zinc/06/41/85/519064185.db2.gz JRDYKHRADOABIF-UHFFFAOYSA-N 1 0 485.550 5.489 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc3nccnc3c2)CC1 ZINC000012279837 519243073 /nfs/dbraw/zinc/24/30/73/519243073.db2.gz UZZAJHWFUQIAGE-UHFFFAOYSA-N 1 0 491.064 5.733 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc3ncccc23)CC1 ZINC000015009188 519243080 /nfs/dbraw/zinc/24/30/80/519243080.db2.gz BPALIAINKZZAGY-UHFFFAOYSA-N 1 0 490.076 6.338 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012280595 519243801 /nfs/dbraw/zinc/24/38/01/519243801.db2.gz ISJURHCNYJHWQX-UHFFFAOYSA-N 1 0 483.037 5.518 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000015068582 519244033 /nfs/dbraw/zinc/24/40/33/519244033.db2.gz XCVSEOPSRVAGLU-UHFFFAOYSA-N 1 0 490.076 6.338 50 30 JKEARO C=C[C@](C)(O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308850 519303920 /nfs/dbraw/zinc/30/39/20/519303920.db2.gz AJSXTHRZSVCYOQ-NDEPHWFRSA-N 1 0 463.597 6.076 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009460781 519778412 /nfs/dbraw/zinc/77/84/12/519778412.db2.gz LAPJYXJLZLVRPE-JOCHJYFZSA-N 1 0 491.415 5.311 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000016729366 520324575 /nfs/dbraw/zinc/32/45/75/520324575.db2.gz PRDNTGMQEJQVBM-SANMLTNESA-N 1 0 494.632 5.103 50 30 JKEARO CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000003830716 520473117 /nfs/dbraw/zinc/47/31/17/520473117.db2.gz HYPPXZBJBPSRLK-UHFFFAOYSA-N 1 0 452.598 5.483 50 30 fda JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 ZINC000016736894 520493483 /nfs/dbraw/zinc/49/34/83/520493483.db2.gz WWQGDXUNAPHDKO-DEOSSOPVSA-N 1 0 487.040 6.112 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000009273627 520598825 /nfs/dbraw/zinc/59/88/25/520598825.db2.gz GSSMVYIYEMDBRC-AYWGPLOBSA-N 1 0 466.965 5.240 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000009271401 520598866 /nfs/dbraw/zinc/59/88/66/520598866.db2.gz SAZHZBBCFFAETQ-MOBKVPTQSA-N 1 0 491.415 5.156 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000020149926 520599907 /nfs/dbraw/zinc/59/99/07/520599907.db2.gz SQNAYSBYKKBRIM-HSZRJFAPSA-N 1 0 466.965 5.396 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccc(Cl)c1 ZINC000020228962 520603039 /nfs/dbraw/zinc/60/30/39/520603039.db2.gz VPGDMWGZVYPVKP-JOCHJYFZSA-N 1 0 491.415 5.312 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009046425 520648231 /nfs/dbraw/zinc/64/82/31/520648231.db2.gz LNXDXRGLCXNRGP-ZHHPLPSFSA-N 1 0 469.025 5.401 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009302175 520648692 /nfs/dbraw/zinc/64/86/92/520648692.db2.gz BVLLDRUWMOXKFG-NPJIAGGLSA-N 1 0 474.601 5.494 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc2ccccc21 ZINC000000703208 520659442 /nfs/dbraw/zinc/65/94/42/520659442.db2.gz GWDSTERLNAOLKV-PPHZAIPVSA-N 1 0 484.596 5.083 50 30 JKEARO CC[NH+](CC)CCn1c2ccccc2nc1/N=C/c1nc2ccccc2n1Cc1ccccc1 ZINC000027498510 520713354 /nfs/dbraw/zinc/71/33/54/520713354.db2.gz DNFCQCNOBADMBP-ZTKZIYFRSA-N 1 0 450.590 5.527 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009041788 520842103 /nfs/dbraw/zinc/84/21/03/520842103.db2.gz KYWCEQFBWZOXIE-MOBKVPTQSA-N 1 0 491.415 5.156 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009135593 520842973 /nfs/dbraw/zinc/84/29/73/520842973.db2.gz KYWCEQFBWZOXIE-HOGKFDNTSA-N 1 0 491.415 5.156 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccs2)cc1C ZINC000009044661 520859928 /nfs/dbraw/zinc/85/99/28/520859928.db2.gz WDLXPBJCFGXHOP-HSZRJFAPSA-N 1 0 470.635 5.156 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009339630 520860370 /nfs/dbraw/zinc/86/03/70/520860370.db2.gz GMFMEWOPWUVYMB-SANMLTNESA-N 1 0 492.660 5.611 50 30 JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000009008366 520860446 /nfs/dbraw/zinc/86/04/46/520860446.db2.gz TVQNKQYKJOZGKH-HHHXNRCGSA-N 1 0 492.660 5.656 50 30 JKEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000020439358 520872549 /nfs/dbraw/zinc/87/25/49/520872549.db2.gz YDNABZRFCLLHQM-KWAUPFKJSA-N 1 0 476.661 5.911 50 30 JKEARO CCN(CC)[P+](Cn1c(=O)c2ccccc2nc1-c1ccccc1)(N(CC)CC)N(CC)CC ZINC000006512083 520876672 /nfs/dbraw/zinc/87/66/72/520876672.db2.gz IBFQBRKWVVTLHD-UHFFFAOYSA-N 1 0 482.633 5.809 50 30 JKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016734151 520896684 /nfs/dbraw/zinc/89/66/84/520896684.db2.gz SOCANDQCEKORDD-QHCPKHFHSA-N 1 0 470.997 5.049 50 30 JKEARO CCC[C@@H]1[C@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 ZINC000009462093 520902838 /nfs/dbraw/zinc/90/28/38/520902838.db2.gz BKJQDSATKUPWJM-IBHPWDLASA-N 1 0 455.598 5.679 50 30 JKEARO CCOC(=O)c1c(NC(=S)C(C(=O)c2ccc(OC)cc2)[n+]2ccccc2)sc2c1CCCC2 ZINC000003261651 521406938 /nfs/dbraw/zinc/40/69/38/521406938.db2.gz MYVLELCHTHBSQE-UHFFFAOYSA-O 1 0 495.646 5.151 50 30 JKEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020358608 521756022 /nfs/dbraw/zinc/75/60/22/521756022.db2.gz BPXMXVZLMXHNSL-RUZDIDTESA-N 1 0 490.987 5.059 50 30 JKEARO COc1ccc(-c2c3c4cc(OC)c(OC)cc4ccn3c(C)[n+]2CC(=O)c2ccccc2)cc1OC ZINC000016363243 523081484 /nfs/dbraw/zinc/08/14/84/523081484.db2.gz VYWNHUJNWJAORV-UHFFFAOYSA-N 1 0 497.571 5.273 50 30 JKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCC3)C3(CCCCC3)C(=S)N2c2ccc(F)cc2)cc1 ZINC000015861769 523473211 /nfs/dbraw/zinc/47/32/11/523473211.db2.gz WDBNXLNHAXKICC-LCQNATCMSA-N 1 0 451.611 6.127 50 30 JKEARO COc1ccc(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000015729257 523473614 /nfs/dbraw/zinc/47/36/14/523473614.db2.gz NDMPEAOADPEQCJ-HFNVWCFFSA-N 1 0 466.025 6.230 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009271282 524052153 /nfs/dbraw/zinc/05/21/53/524052153.db2.gz PWECNBJSGDCLFH-ONQGDUAMSA-N 1 0 492.660 5.356 50 30 JKEARO C[NH+](C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000009483400 524056120 /nfs/dbraw/zinc/05/61/20/524056120.db2.gz GAXONODNFLPKFH-HHHXNRCGSA-N 1 0 495.067 5.024 50 30 JKEARO CCc1cccc(NC(=NC(=O)c2cccc(Cl)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000015729033 524071254 /nfs/dbraw/zinc/07/12/54/524071254.db2.gz RMGRKYICXBZEEB-UHFFFAOYSA-N 1 0 453.030 5.461 50 30 JKEARO Cc1ccc[n+](C(C(=O)c2ccc(C3CCCCC3)cc2)C(=S)Nc2cccc(C(F)(F)F)c2)c1 ZINC000015978429 524104441 /nfs/dbraw/zinc/10/44/41/524104441.db2.gz IENOIJOHPVFVIJ-UHFFFAOYSA-O 1 0 497.606 7.400 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccs3)cc2)c1 ZINC000009185700 524444873 /nfs/dbraw/zinc/44/48/73/524444873.db2.gz XCJCNKMPCXIWAC-RUZDIDTESA-N 1 0 490.625 5.166 50 30 JKEARO COc1ccccc1NC(=NC(=O)c1cccc(Br)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015729130 524532227 /nfs/dbraw/zinc/53/22/27/524532227.db2.gz MHPPSUISDBWJTR-UHFFFAOYSA-N 1 0 499.453 5.016 50 30 JKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000009334119 526199990 /nfs/dbraw/zinc/19/99/90/526199990.db2.gz XKOWNHNDILLRBX-VWLOTQADSA-N 1 0 490.625 5.166 50 30 JKEARO Cc1nn(CC(=O)c2ccc(Cl)cc2Cl)c(C)[n+]1CC(=O)c1ccc(Cl)cc1Cl ZINC000001831071 526269030 /nfs/dbraw/zinc/26/90/30/526269030.db2.gz VSTNXNQXGVEVLF-UHFFFAOYSA-N 1 0 472.179 5.167 50 30 JKEARO O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]([NH+]2CCCCC2)C12CCCCC2 ZINC000033435829 527039035 /nfs/dbraw/zinc/03/90/35/527039035.db2.gz JPWALHSQSADKOO-QDHXDVMYSA-N 1 0 459.678 6.206 50 30 JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3ccc(F)cc23)c2ccccc12)c1cccs1 ZINC000016957685 527646438 /nfs/dbraw/zinc/64/64/38/527646438.db2.gz POEPJRNMVHIPAS-HWWNHIDJSA-N 1 0 487.600 5.413 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102878742 535507770 /nfs/dbraw/zinc/50/77/70/535507770.db2.gz ZUDBEGNPIHNPDB-IUKMQXEJSA-N 1 0 499.051 5.626 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102861801 535508943 /nfs/dbraw/zinc/50/89/43/535508943.db2.gz IEQPEAWYQZFFMO-MOBKVPTQSA-N 1 0 483.678 5.211 50 30 JKEARO CC[N+](CC)(CC)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1 ZINC000001885189 554000829 /nfs/dbraw/zinc/00/08/29/554000829.db2.gz OEUDBVYPRSYJAO-UHFFFAOYSA-O 1 0 452.800 5.149 50 30 JKEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2c(cc(C)cc2C)c(-c2ccccc2)c1-c1ccccc1 ZINC000002083425 554028739 /nfs/dbraw/zinc/02/87/39/554028739.db2.gz FURPUHUCDZQTTE-MHZLTWQESA-N 1 0 450.626 6.627 50 30 JKEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2c(cc(C)cc2C)c(-c2ccccc2)c1-c1ccccc1 ZINC000002083424 554028757 /nfs/dbraw/zinc/02/87/57/554028757.db2.gz FURPUHUCDZQTTE-HHHXNRCGSA-N 1 0 450.626 6.627 50 30 JKEARO O=C(C[n+]1c(-c2ccc(Cl)c(Cl)c2)cn2c1CCC2)c1ccc(Br)cc1 ZINC000002597809 554240192 /nfs/dbraw/zinc/24/01/92/554240192.db2.gz QZPRJVFZHAMXLF-UHFFFAOYSA-N 1 0 451.171 5.341 50 30 JKEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430788 554583844 /nfs/dbraw/zinc/58/38/44/554583844.db2.gz IPZJMNOCGXFENG-FZNBYNMYSA-N 1 0 469.423 5.393 50 30 aggregator JKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000008430823 554583893 /nfs/dbraw/zinc/58/38/93/554583893.db2.gz QZQFSLDSRMMLOQ-RBNVVWFDSA-N 1 0 481.434 5.537 50 30 aggregator JKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738214 554639825 /nfs/dbraw/zinc/63/98/25/554639825.db2.gz ICNLDIIBEWGKKU-LFVOPCPISA-N 1 0 467.780 5.020 50 30 JKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)cc2)c1 ZINC000008739642 554641490 /nfs/dbraw/zinc/64/14/90/554641490.db2.gz PWUFEIFIVYHBML-HHHXNRCGSA-N 1 0 484.596 5.104 50 30 JKEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000008743415 554646205 /nfs/dbraw/zinc/64/62/05/554646205.db2.gz VVVNMHIZFXJOLC-AREMUKBSSA-N 1 0 488.584 5.005 50 30 JKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1 ZINC000008770113 554670552 /nfs/dbraw/zinc/67/05/52/554670552.db2.gz AULOXSKXIGDYQL-LEQVUBRHSA-N 1 0 469.610 5.273 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 ZINC000008791302 554684409 /nfs/dbraw/zinc/68/44/09/554684409.db2.gz XLALVLYSXISYON-HATSJDEBSA-N 1 0 485.668 5.701 50 30 biogenic JKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008816907 554698969 /nfs/dbraw/zinc/69/89/69/554698969.db2.gz ZOIYKWPVGXUJKR-XMMPIXPASA-N 1 0 485.024 5.357 50 30 JKEARO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 ZINC000008817009 554699258 /nfs/dbraw/zinc/69/92/58/554699258.db2.gz MHEZYHZZFQRPBU-UVGLTOONSA-N 1 0 494.696 6.866 50 30 biogenic JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000008838323 554739873 /nfs/dbraw/zinc/73/98/73/554739873.db2.gz HGOYMTIEFPDGSO-XMMPIXPASA-N 1 0 499.051 5.566 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008905496 554800017 /nfs/dbraw/zinc/80/00/17/554800017.db2.gz ILRLFVPBUFNHGU-QHCPKHFHSA-N 1 0 470.997 5.002 50 30 JKEARO CN(C)c1cc[n+](C(C(=O)c2ccccc2)C(=S)Nc2ccc(SC(F)F)cc2)cc1 ZINC000009562982 555364899 /nfs/dbraw/zinc/36/48/99/555364899.db2.gz SQOIHAZRLHDUOY-UHFFFAOYSA-O 1 0 458.579 5.406 50 30 JKEARO CC[NH+](CC)CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O ZINC000009775622 555492775 /nfs/dbraw/zinc/49/27/75/555492775.db2.gz LILLUUXHKSNTFU-UHFFFAOYSA-N 1 0 466.641 5.853 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(CC)cc1 ZINC000019923282 555540143 /nfs/dbraw/zinc/54/01/43/555540143.db2.gz MSQUCULJNLFULK-HHHXNRCGSA-N 1 0 476.661 6.120 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019923359 555540169 /nfs/dbraw/zinc/54/01/69/555540169.db2.gz FYQQWMHBILUTED-AREMUKBSSA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(CC)cc1 ZINC000019923279 555540228 /nfs/dbraw/zinc/54/02/28/555540228.db2.gz MSQUCULJNLFULK-MHZLTWQESA-N 1 0 476.661 6.120 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000019923353 555540246 /nfs/dbraw/zinc/54/02/46/555540246.db2.gz LJMPVEPAUNORBX-MUUNZHRXSA-N 1 0 490.688 6.681 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000019923368 555540249 /nfs/dbraw/zinc/54/02/49/555540249.db2.gz OCVBXWMQPRQHKX-VWLOTQADSA-N 1 0 464.606 5.263 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000019938348 555556079 /nfs/dbraw/zinc/55/60/79/555556079.db2.gz MVVYXORGMQAXNV-AREMUKBSSA-N 1 0 478.633 5.258 50 30 JKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029579 555604875 /nfs/dbraw/zinc/60/48/75/555604875.db2.gz DEHRPYXSGIAXBT-VWLOTQADSA-N 1 0 464.606 5.127 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000020029347 555604892 /nfs/dbraw/zinc/60/48/92/555604892.db2.gz AEEAMMQNSIVFTJ-VWLOTQADSA-N 1 0 464.606 5.011 50 30 JKEARO Cc1ccc(C)n1CC[NH+]1CCN(c2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000020057824 555621039 /nfs/dbraw/zinc/62/10/39/555621039.db2.gz UQKFSFKJJMAXPT-UHFFFAOYSA-N 1 0 482.676 5.497 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020057884 555621083 /nfs/dbraw/zinc/62/10/83/555621083.db2.gz BEOPBKVJABBFDM-RUZDIDTESA-N 1 0 478.633 5.221 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccccc1 ZINC000020064974 555624902 /nfs/dbraw/zinc/62/49/02/555624902.db2.gz WSKOBACVNXFMJN-NDEPHWFRSA-N 1 0 498.623 5.494 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000020065655 555625138 /nfs/dbraw/zinc/62/51/38/555625138.db2.gz IFEOADKUHATIHV-JOCHJYFZSA-N 1 0 491.415 5.231 50 30 JKEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCn2c(C)ccc2C)CC1 ZINC000020080782 555629874 /nfs/dbraw/zinc/62/98/74/555629874.db2.gz PQDRCVJEJHBKEL-UHFFFAOYSA-N 1 0 468.649 5.251 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000020082861 555630972 /nfs/dbraw/zinc/63/09/72/555630972.db2.gz MWAIIUOZVONGAM-SANMLTNESA-N 1 0 478.633 5.258 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020083539 555631152 /nfs/dbraw/zinc/63/11/52/555631152.db2.gz BDPFJSFNFKDKRD-NDEPHWFRSA-N 1 0 498.623 5.276 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccccc2Br)C(C)C)cc1OC ZINC000013884426 555640591 /nfs/dbraw/zinc/64/05/91/555640591.db2.gz KXOBUGZMWSPKEA-VWLOTQADSA-N 1 0 473.455 5.838 50 30 JKEARO CCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1OC ZINC000020114423 555652203 /nfs/dbraw/zinc/65/22/03/555652203.db2.gz IYEDIIGRJPXJMN-YRNVUSSQSA-N 1 0 460.578 5.004 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020135050 555659738 /nfs/dbraw/zinc/65/97/38/555659738.db2.gz DWUCDGJTDREORI-FQEVSTJZSA-N 1 0 465.352 5.053 50 30 JKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1C(F)(F)F ZINC000020149891 555665716 /nfs/dbraw/zinc/66/57/16/555665716.db2.gz IHPRINJZTAKWEH-UHFFFAOYSA-N 1 0 485.513 5.853 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020149934 555665755 /nfs/dbraw/zinc/66/57/55/555665755.db2.gz NYMFGGQWXMSEAM-VWLOTQADSA-N 1 0 460.574 5.476 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000020149925 555665776 /nfs/dbraw/zinc/66/57/76/555665776.db2.gz SQNAYSBYKKBRIM-QHCPKHFHSA-N 1 0 466.965 5.396 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020192196 555693281 /nfs/dbraw/zinc/69/32/81/555693281.db2.gz FQQVIWBZUREXBA-XMMPIXPASA-N 1 0 485.024 5.437 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 ZINC000020219199 555713452 /nfs/dbraw/zinc/71/34/52/555713452.db2.gz NGEPVOVBZPDJBG-QFIPXVFZSA-N 1 0 482.964 5.015 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 ZINC000020219388 555714110 /nfs/dbraw/zinc/71/41/10/555714110.db2.gz PSFWFAZBUMFODJ-DEOSSOPVSA-N 1 0 476.573 5.060 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020219491 555714839 /nfs/dbraw/zinc/71/48/39/555714839.db2.gz LQVVJIGXMBVRDZ-SANMLTNESA-N 1 0 488.632 5.076 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219749 555715795 /nfs/dbraw/zinc/71/57/95/555715795.db2.gz GRBTUDRNRHWWMJ-SANMLTNESA-N 1 0 494.632 5.183 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020230015 555720643 /nfs/dbraw/zinc/72/06/43/555720643.db2.gz QKALZSDAKIAKRS-AREMUKBSSA-N 1 0 494.632 5.183 50 30 JKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020230221 555720720 /nfs/dbraw/zinc/72/07/20/555720720.db2.gz CMKQQEKHFFFJHB-RUZDIDTESA-N 1 0 464.606 5.094 50 30 JKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020231642 555721676 /nfs/dbraw/zinc/72/16/76/555721676.db2.gz UKMYMNPCCCIAJC-QHCPKHFHSA-N 1 0 470.997 5.049 50 30 JKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020231656 555721743 /nfs/dbraw/zinc/72/17/43/555721743.db2.gz VWEQWFBMDWDFPI-QHCPKHFHSA-N 1 0 470.997 5.049 50 30 JKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020232287 555722343 /nfs/dbraw/zinc/72/23/43/555722343.db2.gz OLPBTMQKJSWILP-NDEPHWFRSA-N 1 0 498.623 5.276 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020326926 555773273 /nfs/dbraw/zinc/77/32/73/555773273.db2.gz YJWVZONOVANKRO-AFMDSPMNSA-N 1 0 476.617 5.054 50 30 JKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020327205 555773611 /nfs/dbraw/zinc/77/36/11/555773611.db2.gz QSERJCOBHXNJRK-CCLHPLFOSA-N 1 0 490.644 5.444 50 30 JKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000012149600 555921621 /nfs/dbraw/zinc/92/16/21/555921621.db2.gz LGVOIDLJJLJADX-UHFFFAOYSA-N 1 0 455.027 5.495 50 30 JKEARO CC[NH+](CC)CCNC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000023427832 556054332 /nfs/dbraw/zinc/05/43/32/556054332.db2.gz AZVDQCCPIYZIBS-UHFFFAOYSA-N 1 0 456.634 5.218 50 30 JKEARO CC[NH+](CC)CCCNC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000023432830 556056588 /nfs/dbraw/zinc/05/65/88/556056588.db2.gz JMVSJGIACPBRPY-UHFFFAOYSA-N 1 0 470.661 5.608 50 30 JKEARO Cc1ccc(-c2ccc(CCC(=O)NCC[C@@H]3CCC[N@H+]3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023435832 556057966 /nfs/dbraw/zinc/05/79/66/556057966.db2.gz HIBVQOJFJVBXOH-VWLOTQADSA-N 1 0 468.645 5.360 50 30 JKEARO Cc1ccc(-c2ccc(CCC(=O)N3CC[NH+](CC(C)C)CC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023444426 556061708 /nfs/dbraw/zinc/06/17/08/556061708.db2.gz CXYVBKOUHNTAHN-UHFFFAOYSA-N 1 0 482.672 5.560 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000015953589 556087099 /nfs/dbraw/zinc/08/70/99/556087099.db2.gz VGITXYOIOWWGEO-GGLDCKNYSA-N 1 0 478.697 6.941 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024080682 556118972 /nfs/dbraw/zinc/11/89/72/556118972.db2.gz QDHCNXWWFLUXMX-AREMUKBSSA-N 1 0 478.633 5.437 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080822 556119152 /nfs/dbraw/zinc/11/91/52/556119152.db2.gz WLBHZYWOGRIOOY-MHZLTWQESA-N 1 0 492.660 5.827 50 30 JKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024080933 556119473 /nfs/dbraw/zinc/11/94/73/556119473.db2.gz XZPOMSFPDCVQKA-AREMUKBSSA-N 1 0 478.633 5.437 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024081056 556119804 /nfs/dbraw/zinc/11/98/04/556119804.db2.gz URAYBCIFZHZRIU-SANMLTNESA-N 1 0 492.660 5.611 50 30 JKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024081023 556119814 /nfs/dbraw/zinc/11/98/14/556119814.db2.gz TXWPWGXDIRLFMR-AREMUKBSSA-N 1 0 476.617 5.213 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccsc3)c2C1 ZINC000012950065 556159566 /nfs/dbraw/zinc/15/95/66/556159566.db2.gz GUTOALGEIVYBOS-UHFFFAOYSA-N 1 0 477.640 5.010 50 30 JKEARO O=C(Cn1c(-c2ccc(Br)cc2)c[n+]2ccccc12)c1ccc(Br)cc1 ZINC000016946217 556183148 /nfs/dbraw/zinc/18/31/48/556183148.db2.gz FGRYTSKSEPMJLU-UHFFFAOYSA-N 1 0 471.172 5.302 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000025181475 556202995 /nfs/dbraw/zinc/20/29/95/556202995.db2.gz JAMWCFHNMWQTGJ-RUZDIDTESA-N 1 0 499.051 5.916 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000025181483 556203024 /nfs/dbraw/zinc/20/30/24/556203024.db2.gz GFZQCUWXZLRPHA-SANMLTNESA-N 1 0 478.633 5.566 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 ZINC000025181710 556203327 /nfs/dbraw/zinc/20/33/27/556203327.db2.gz AJQLQMXEWRSXQY-AREMUKBSSA-N 1 0 494.632 5.271 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccco1 ZINC000025181909 556203332 /nfs/dbraw/zinc/20/33/32/556203332.db2.gz BGVOLTVIJVSQDH-HSZRJFAPSA-N 1 0 456.558 5.289 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(F)c1 ZINC000025181565 556203362 /nfs/dbraw/zinc/20/33/62/556203362.db2.gz QDLWXUWXZKTSRP-AREMUKBSSA-N 1 0 496.623 5.705 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000025182043 556203379 /nfs/dbraw/zinc/20/33/79/556203379.db2.gz HGPICESCJSBOPN-VWLOTQADSA-N 1 0 466.597 5.696 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000025181781 556203393 /nfs/dbraw/zinc/20/33/93/556203393.db2.gz VUTGZOVFGAPHIG-RUZDIDTESA-N 1 0 484.587 5.835 50 30 JKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1 ZINC000025181807 556203416 /nfs/dbraw/zinc/20/34/16/556203416.db2.gz YKPZXZHUUODLTM-VWLOTQADSA-N 1 0 484.587 5.835 50 30 JKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+](CCCC)CCCC ZINC000017146914 556226346 /nfs/dbraw/zinc/22/63/46/556226346.db2.gz MMQVMKLJNDUXAA-AZLWMVJWSA-N 1 0 471.726 7.566 50 30 JKEARO COc1ccc(CC[N@H+](C)CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC ZINC000025584662 556226401 /nfs/dbraw/zinc/22/64/01/556226401.db2.gz OFCOWEVKFPSOIL-LJAQVGFWSA-N 1 0 472.654 6.074 50 30 JKEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000025583802 556226434 /nfs/dbraw/zinc/22/64/34/556226434.db2.gz CFOQMSXQRLVCHV-WMZHIEFXSA-N 1 0 484.547 5.484 50 30 JKEARO C(=[NH+]/N(c1ccccc1)c1ccccc1)\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000025783891 556235649 /nfs/dbraw/zinc/23/56/49/556235649.db2.gz IRKBOPBCDTWDDY-YQCHCMBFSA-N 1 0 467.616 8.066 50 30 JKEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 ZINC000017251250 556247791 /nfs/dbraw/zinc/24/77/91/556247791.db2.gz ZWBWNGNYNITORG-UHFFFAOYSA-N 1 0 458.994 5.872 50 30 JKEARO CC(=[NH+]C1CC(C)(C)[NH2+]C(C)(C)C1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018250686 556316216 /nfs/dbraw/zinc/31/62/16/556316216.db2.gz ZPNVKONZOMKOCC-OGLMXYFKSA-N 1 0 473.646 5.561 50 30 JKEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000028464450 556333858 /nfs/dbraw/zinc/33/38/58/556333858.db2.gz HGWYGUILVZGJEC-KRWDZBQOSA-N 1 0 478.228 5.354 50 30 JKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc(OCc2ccccc2)c1 ZINC000019682287 556359763 /nfs/dbraw/zinc/35/97/63/556359763.db2.gz PLYPCLDRALUXOL-WEMUVCOSSA-N 1 0 459.593 5.987 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000019771412 556368798 /nfs/dbraw/zinc/36/87/98/556368798.db2.gz FDNZINNCDRLBNI-FQEVSTJZSA-N 1 0 491.813 5.023 50 30 JKEARO Cc1cc(C)c(C(=O)C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C ZINC000009403328 562956030 /nfs/dbraw/zinc/95/60/30/562956030.db2.gz LMMGQONIUATIPL-UHFFFAOYSA-O 1 0 457.591 6.265 50 30 JKEARO Cc1cc(C(=O)C(C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl ZINC000009630625 562956713 /nfs/dbraw/zinc/95/67/13/562956713.db2.gz PLLXDRGERZSZFO-UHFFFAOYSA-O 1 0 493.027 6.284 50 30 JKEARO CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000038141326 563131238 /nfs/dbraw/zinc/13/12/38/563131238.db2.gz HLWMCPSTLLDCQY-UQQQWYQISA-N 1 0 471.174 9.234 50 30 JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000058511258 563206768 /nfs/dbraw/zinc/20/67/68/563206768.db2.gz SPAFDBFMKFHNFF-OCMGXCBMSA-N 1 0 489.015 6.091 50 30 JKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430689 569589479 /nfs/dbraw/zinc/58/94/79/569589479.db2.gz WQHKZKBIANQYSM-ABSORMQESA-N 1 0 464.606 5.038 50 30 JKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCc3ccccc3)CC2)c1CCC(C)C ZINC000054290480 569589794 /nfs/dbraw/zinc/58/97/94/569589794.db2.gz JISIHDDHXISVSM-UHFFFAOYSA-N 1 0 465.645 5.621 50 30 JKEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008452209 569591049 /nfs/dbraw/zinc/59/10/49/569591049.db2.gz WZTSLYRAKJXSPS-PNXFZVJUSA-N 1 0 484.640 6.335 50 30 JKEARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1 ZINC000055212187 569591252 /nfs/dbraw/zinc/59/12/52/569591252.db2.gz NHAFLDDHDMHTGN-IERDGZPVSA-N 1 0 490.576 5.546 50 30 JKEARO c1ccc(Nc2ccc3c(c2)=[N+]2C(c4ccccc4)=C[C@@H](c4ccccc4)C[C@@]2(c2ccccc2)N=3)cc1 ZINC000061967399 569609621 /nfs/dbraw/zinc/60/96/21/569609621.db2.gz SXLNDPHCVCMBHL-RLGDMZCKSA-N 1 0 489.622 7.414 50 30 JKEARO N#Cc1ccc(-c2nc3sc(N4CC[NH+](C5CCCCC5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746098 569625217 /nfs/dbraw/zinc/62/52/17/569625217.db2.gz LJFRSGGHXQALHG-UHFFFAOYSA-N 1 0 475.666 5.139 50 30 JKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000033781454 569634663 /nfs/dbraw/zinc/63/46/63/569634663.db2.gz PCNZYKVRKKTKQW-UHFFFAOYSA-N 1 0 489.453 5.707 50 30 JKEARO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@H]21 ZINC000034377866 569640156 /nfs/dbraw/zinc/64/01/56/569640156.db2.gz FICLHMZQURYKDA-MZMVFCBMSA-N 1 0 465.637 6.790 50 30 biogenic JKEARO COc1cc(C#N)ccc1O[C@H](CCN1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000034727254 569652986 /nfs/dbraw/zinc/65/29/86/569652986.db2.gz KIJWJHADFLSAOZ-AREMUKBSSA-N 1 0 459.565 5.034 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000035360941 569681997 /nfs/dbraw/zinc/68/19/97/569681997.db2.gz CAUWLWJBCKQXGA-VABWOUDCSA-N 1 0 459.630 6.012 50 30 biogenic JKEARO CC[NH+](CC)CCNc1ccc(/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c2ccccc12 ZINC000071767268 569697376 /nfs/dbraw/zinc/69/73/76/569697376.db2.gz AVCIKSGHBXMRGI-WPWMEQJKSA-N 1 0 450.539 5.270 50 30 JKEARO CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035671336 569706040 /nfs/dbraw/zinc/70/60/40/569706040.db2.gz TZEBUTLCUPGKJM-DEOSSOPVSA-N 1 0 479.024 6.325 50 30 JKEARO CC[NH+](CC)CCNC1=Nc2ccccc2N=C(c2ccc([C@@H](OC)c3ccccc3)cc2)C1 ZINC000096580228 569741662 /nfs/dbraw/zinc/74/16/62/569741662.db2.gz SEJWHQWWMMBQEE-LJAQVGFWSA-N 1 0 454.618 6.099 50 30 JKEARO CN(C1=[NH+]/C(=N\Cc2ccccc2)C2(CCCC2)N1C)C1(C(=S)NCc2ccccc2)CCCC1 ZINC000096602563 569742601 /nfs/dbraw/zinc/74/26/01/569742601.db2.gz DJRVYFYRULGWCP-JVCXMKTPSA-N 1 0 487.717 5.561 50 30 JKEARO CCCCCCCCCCCCSC(NCc1ccc(OC)cc1)=[NH+]CCCOCC ZINC000100167430 569754686 /nfs/dbraw/zinc/75/46/86/569754686.db2.gz DIGSHGFYQNBOBE-UHFFFAOYSA-N 1 0 450.733 7.222 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301663 569759204 /nfs/dbraw/zinc/75/92/04/569759204.db2.gz NMFFORQYHJQDOF-HSZRJFAPSA-N 1 0 484.040 6.174 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316114 569762042 /nfs/dbraw/zinc/76/20/42/569762042.db2.gz SCBQWPKHOOYLNV-QFIPXVFZSA-N 1 0 485.575 5.179 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316396 569762796 /nfs/dbraw/zinc/76/27/96/569762796.db2.gz ZIZZEPHWHZTYEQ-UPVQGACJSA-N 1 0 493.648 5.400 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316508 569763225 /nfs/dbraw/zinc/76/32/25/569763225.db2.gz MDHSPDVVAVARNI-HSZRJFAPSA-N 1 0 451.586 5.905 50 30 JKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316532 569763283 /nfs/dbraw/zinc/76/32/83/569763283.db2.gz JGWDLCKSIKKTND-DEOSSOPVSA-N 1 0 479.596 5.142 50 30 JKEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340319 569763805 /nfs/dbraw/zinc/76/38/05/569763805.db2.gz NAVPXOBXKDHLSO-MHZLTWQESA-N 1 0 470.661 5.109 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341947 569765054 /nfs/dbraw/zinc/76/50/54/569765054.db2.gz PZQTUPFMIXIHBD-DEOSSOPVSA-N 1 0 468.041 6.412 50 30 JKEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341952 569765111 /nfs/dbraw/zinc/76/51/11/569765111.db2.gz QLPZYXVUPYCCQZ-DEOSSOPVSA-N 1 0 482.024 5.095 50 30 JKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341950 569765129 /nfs/dbraw/zinc/76/51/29/569765129.db2.gz HWMRWONEGUGLAA-DEOSSOPVSA-N 1 0 484.040 5.648 50 30 JKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342029 569765350 /nfs/dbraw/zinc/76/53/50/569765350.db2.gz QPLFITUCPZKTEE-DEOSSOPVSA-N 1 0 451.586 5.897 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342033 569765368 /nfs/dbraw/zinc/76/53/68/569765368.db2.gz LQVNTLWMLDEMGP-XMMPIXPASA-N 1 0 467.585 5.134 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346130 569769097 /nfs/dbraw/zinc/76/90/97/569769097.db2.gz HBPAZHVJTPBGAD-RUZDIDTESA-N 1 0 463.622 5.303 50 30 JKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346225 569769287 /nfs/dbraw/zinc/76/92/87/569769287.db2.gz XGMHMBFCSFHGEP-XMMPIXPASA-N 1 0 451.586 5.897 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346232 569769302 /nfs/dbraw/zinc/76/93/02/569769302.db2.gz VPZMRKFNQTUOGO-XMMPIXPASA-N 1 0 467.585 5.134 50 30 JKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C1CC1 ZINC000036346485 569769927 /nfs/dbraw/zinc/76/99/27/569769927.db2.gz YSJPISKDCJPFDN-XMMPIXPASA-N 1 0 475.633 6.088 50 30 JKEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346476 569769978 /nfs/dbraw/zinc/76/99/78/569769978.db2.gz SDCWJWQGJYOTDK-XMMPIXPASA-N 1 0 491.632 5.018 50 30 JKEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346475 569769994 /nfs/dbraw/zinc/76/99/94/569769994.db2.gz SDCWJWQGJYOTDK-DEOSSOPVSA-N 1 0 491.632 5.018 50 30 JKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346549 569770159 /nfs/dbraw/zinc/77/01/59/569770159.db2.gz POOGTVIKGBELFH-RUZDIDTESA-N 1 0 475.633 5.311 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346786 569770796 /nfs/dbraw/zinc/77/07/96/569770796.db2.gz PZHPEYFHLPGMEH-XMMPIXPASA-N 1 0 463.622 5.209 50 30 JKEARO CCCCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000100857636 569772636 /nfs/dbraw/zinc/77/26/36/569772636.db2.gz WGXZVAQNHAVFPL-UHFFFAOYSA-O 1 0 460.038 6.344 50 30 JKEARO CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCCC1=O)C[NH+]1CCCCC1 ZINC000101017802 569779566 /nfs/dbraw/zinc/77/95/66/569779566.db2.gz SEADNKSMNUZCPJ-HHHXNRCGSA-N 1 0 478.762 6.878 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(Br)cc1)[C@@H](C[NH2+]CCCCO)c1ccccc1 ZINC000101453220 569797723 /nfs/dbraw/zinc/79/77/23/569797723.db2.gz RHQMPSDQVJABDP-IZZNHLLZSA-N 1 0 476.499 6.143 50 30 JKEARO CCCCCCC[C@](O)(c1ccc(Br)cc1)[C@@H](C[NH2+]CCCCO)c1ccccc1 ZINC000101453222 569797745 /nfs/dbraw/zinc/79/77/45/569797745.db2.gz RHQMPSDQVJABDP-UIOOFZCWSA-N 1 0 476.499 6.143 50 30 JKEARO CCCCCCC[C@@](O)(c1ccc(OCCCC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101464730 569798595 /nfs/dbraw/zinc/79/85/95/569798595.db2.gz ODJUKBIHLUMBFK-XZWHSSHBSA-N 1 0 467.694 6.530 50 30 JKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102168967 569810451 /nfs/dbraw/zinc/81/04/51/569810451.db2.gz JEXJGHTZKVSGIY-NXLSWJSLSA-N 1 0 485.024 5.057 50 30 JKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102927829 569826869 /nfs/dbraw/zinc/82/68/69/569826869.db2.gz JSMRTIIVKGUKOA-IUKMQXEJSA-N 1 0 478.633 5.065 50 30 JKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102931364 569828488 /nfs/dbraw/zinc/82/84/88/569828488.db2.gz JQSDKHRPRUMJRJ-ZHHPLPSFSA-N 1 0 485.024 5.020 50 30 JKEARO CCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(OC)cc3)CC2)CC1 ZINC000102995921 569831013 /nfs/dbraw/zinc/83/10/13/569831013.db2.gz AEVCTBMABUXEOF-UHFFFAOYSA-N 1 0 457.659 5.087 50 30 JKEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043191317 569838185 /nfs/dbraw/zinc/83/81/85/569838185.db2.gz RVNLFQIVPFGODY-UHFFFAOYSA-O 1 0 477.466 5.582 50 30 JKEARO CC(C)(C)c1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000043191306 569838194 /nfs/dbraw/zinc/83/81/94/569838194.db2.gz HJUUWEMKJTZAOY-UHFFFAOYSA-O 1 0 456.488 5.817 50 30 JKEARO COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)NCc1ccncc1 ZINC000045940092 569840315 /nfs/dbraw/zinc/84/03/15/569840315.db2.gz HBGRCVRKVKOCPW-UHFFFAOYSA-N 1 0 492.023 5.128 50 30 JKEARO CC(C)c1ccc(NC(=NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)NCc2ccncc2)cc1 ZINC000045940101 569840358 /nfs/dbraw/zinc/84/03/58/569840358.db2.gz FVQWDSFKQTYPSB-UHFFFAOYSA-N 1 0 469.633 5.589 50 30 JKEARO C=C(C)C[NH+]1CCN(c2c(CCCCCCCC)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000050860249 569850433 /nfs/dbraw/zinc/85/04/33/569850433.db2.gz JPIMAMSDDRLROJ-UHFFFAOYSA-N 1 0 457.666 6.269 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105012824 569851280 /nfs/dbraw/zinc/85/12/80/569851280.db2.gz MZTSYQCOLIITOY-RCZVLFRGSA-N 1 0 463.622 5.445 50 30 JKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000105370505 569852928 /nfs/dbraw/zinc/85/29/28/569852928.db2.gz RMMPWNARLUDWQX-VETDOJKUSA-N 1 0 465.678 5.707 50 30 biogenic JKEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](C)CC ZINC000169677938 569869002 /nfs/dbraw/zinc/86/90/02/569869002.db2.gz NAERJJCOOBLMFX-XTJBDQBJSA-N 1 0 488.669 5.067 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000169680074 569870071 /nfs/dbraw/zinc/87/00/71/569870071.db2.gz DNOPZCRSVHTTIJ-JTHBVZDNSA-N 1 0 479.621 5.052 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680346 569870487 /nfs/dbraw/zinc/87/04/87/569870487.db2.gz MZTSYQCOLIITOY-WIOPSUGQSA-N 1 0 463.622 5.445 50 30 JKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@@H](C)CC ZINC000169680607 569870600 /nfs/dbraw/zinc/87/06/00/569870600.db2.gz XKXQYDCZFGBMKE-GBXCKJPGSA-N 1 0 467.585 5.276 50 30 JKEARO C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 ZINC000229868750 570041617 /nfs/dbraw/zinc/04/16/17/570041617.db2.gz VGITXYOIOWWGEO-ZEPXAQCESA-N 1 0 478.697 6.941 50 30 biogenic JKEARO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000230111234 570044992 /nfs/dbraw/zinc/04/49/92/570044992.db2.gz BRVAUMFGJHTJJX-RPLLCQBOSA-N 1 0 496.717 5.415 50 30 JKEARO Fc1ccc(Br)cc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239038510 570048679 /nfs/dbraw/zinc/04/86/79/570048679.db2.gz DITPDGOIJKKCJS-UHFFFAOYSA-N 1 0 450.355 5.310 50 30 JKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc(C#N)cc3)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239308889 570050538 /nfs/dbraw/zinc/05/05/38/570050538.db2.gz HBKUMOPAOCIKOF-YWFNMOQXSA-N 1 0 456.997 5.683 50 30 JKEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245329663 570066607 /nfs/dbraw/zinc/06/66/07/570066607.db2.gz VGKSYHKCHZTQLB-WIOPSUGQSA-N 1 0 488.669 5.067 50 30 JKEARO COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000247636519 570068635 /nfs/dbraw/zinc/06/86/35/570068635.db2.gz DVCAFCGULOZKGX-FGXWJXDBSA-N 1 0 490.620 5.199 50 30 biogenic JKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)/C=C\c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000252628391 570088931 /nfs/dbraw/zinc/08/89/31/570088931.db2.gz SPAFDBFMKFHNFF-DZWUYBEZSA-N 1 0 489.015 6.091 50 30 JKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CC[C@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 ZINC000252693876 570094605 /nfs/dbraw/zinc/09/46/05/570094605.db2.gz GOLCHXGJBJEBAJ-XJXCPCQRSA-N 1 0 463.618 5.113 50 30 biogenic JKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@+]1(C)CCCC[C@H]1C ZINC000253389820 570095618 /nfs/dbraw/zinc/09/56/18/570095618.db2.gz LSPUOZQEYNSVSJ-YLJGBCEASA-N 1 0 456.691 6.683 50 30 biogenic JKEARO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@H]6C[C@@H]45)[C@H]3C[C@@H]12 ZINC000253390491 570095789 /nfs/dbraw/zinc/09/57/89/570095789.db2.gz XBMIBTWVMZWNPS-FGOTVBLKSA-N 1 0 481.677 5.204 50 30 biogenic JKEARO C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000256432256 570107148 /nfs/dbraw/zinc/10/71/48/570107148.db2.gz IHTMWCSSFCOBDV-MYYSICFRSA-N 1 0 485.651 7.186 50 30 JKEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000299789877 570176954 /nfs/dbraw/zinc/17/69/54/570176954.db2.gz AEGIKUUQABLURF-UHFFFAOYSA-N 1 0 487.566 5.399 50 30 JKEARO