smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc2c(c1)OCCO2 ZINC000003203769 194238798 /nfs/dbraw/zinc/23/87/98/194238798.db2.gz HHQDOIXOCKNJMJ-UHFFFAOYSA-N 1 0 468.371 4.586 50 30 JJEARO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000008218753 194437427 /nfs/dbraw/zinc/43/74/27/194437427.db2.gz JLVSPVFPBBFMBE-HXSWCURESA-O 1 0 465.636 4.772 50 30 endogenous,in-man JJEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059415261 195399379 /nfs/dbraw/zinc/39/93/79/195399379.db2.gz BHHPFKIBWAGHLZ-MOWNWVOXSA-N 1 0 479.448 4.642 50 30 biogenic JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)cc2)c1 ZINC000102711619 130258072 /nfs/dbraw/zinc/25/80/72/130258072.db2.gz VDLVGVXWSVXOTO-UUALVTFQSA-N 1 0 484.596 4.947 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccco3)cc2)c1 ZINC000102714797 130261203 /nfs/dbraw/zinc/26/12/03/130261203.db2.gz QWLQAUCUIKAPLB-NPJIAGGLSA-N 1 0 474.557 4.540 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000102715489 130261572 /nfs/dbraw/zinc/26/15/72/130261572.db2.gz FDMVKZRIJKTVHE-CZNAVJSXSA-N 1 0 488.559 4.696 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102717064 130263304 /nfs/dbraw/zinc/26/33/04/130263304.db2.gz WMWPJYVMYQVRNI-ZHHPLPSFSA-N 1 0 479.964 4.836 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2)cc1C ZINC000102873667 130345509 /nfs/dbraw/zinc/34/55/09/130345509.db2.gz SFVRXDIGFWNFDP-IUKMQXEJSA-N 1 0 464.606 4.937 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102882888 130362021 /nfs/dbraw/zinc/36/20/21/130362021.db2.gz QJSXSHXJUCHTCB-CJJGVWJISA-N 1 0 494.632 4.946 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305012 518300317 /nfs/dbraw/zinc/30/03/17/518300317.db2.gz SVIKMNLXHIGXAY-NRFANRHFSA-N 1 0 465.981 4.508 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304935 518302348 /nfs/dbraw/zinc/30/23/48/518302348.db2.gz DAVCVTCWLMFZMP-VWLOTQADSA-N 1 0 459.590 4.504 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000036309461 518712767 /nfs/dbraw/zinc/71/27/67/518712767.db2.gz VPARBBWJDMNOEN-ZJSXRUAMSA-N 1 0 456.652 4.599 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305972 518986154 /nfs/dbraw/zinc/98/61/54/518986154.db2.gz HOASLPBKWYPBFU-QHCPKHFHSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000036306841 518986778 /nfs/dbraw/zinc/98/67/78/518986778.db2.gz VOBLLEBQDQYVLJ-XZOQPEGZSA-N 1 0 495.595 4.563 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304563 518991593 /nfs/dbraw/zinc/99/15/93/518991593.db2.gz UITKBEOPXAIZRU-HSZRJFAPSA-N 1 0 465.594 4.757 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305301 518993202 /nfs/dbraw/zinc/99/32/02/518993202.db2.gz SRFJYISKCDXCBH-HSZRJFAPSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305711 518994412 /nfs/dbraw/zinc/99/44/12/518994412.db2.gz GZDZLJSNCNKVFO-HSZRJFAPSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C ZINC000036306787 518994634 /nfs/dbraw/zinc/99/46/34/518994634.db2.gz WZAXNWUDWWHSCD-OAQYLSRUSA-N 1 0 453.558 4.792 50 30 JJEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](CC[C@H](C)c3ccccc3)CC2)C1=O ZINC000011910315 519339420 /nfs/dbraw/zinc/33/94/20/519339420.db2.gz SENSPBHKTCPFKB-NGQVCNFZSA-N 1 0 471.645 4.839 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000009089448 519778574 /nfs/dbraw/zinc/77/85/74/519778574.db2.gz XXKPOICUAPDULM-JOCHJYFZSA-N 1 0 474.960 4.796 50 30 JJEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009235175 519781599 /nfs/dbraw/zinc/78/15/99/519781599.db2.gz BQCNDKIQNHQEDO-HOGKFDNTSA-N 1 0 456.970 4.501 50 30 JJEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009329056 520258773 /nfs/dbraw/zinc/25/87/73/520258773.db2.gz HYNKXEUWXFFNCU-KXCNXCNDSA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009176211 520430258 /nfs/dbraw/zinc/43/02/58/520430258.db2.gz ORPPJQLDNYTZEV-MOBKVPTQSA-N 1 0 456.608 4.691 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020262920 520432184 /nfs/dbraw/zinc/43/21/84/520432184.db2.gz MNFNVBJEIVBUHG-VWLOTQADSA-N 1 0 498.595 4.933 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271526 520466628 /nfs/dbraw/zinc/46/66/28/520466628.db2.gz AORSKKPZAJSWCE-HOGKFDNTSA-N 1 0 456.608 4.691 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C(C)C)cc1 ZINC000009174061 520596393 /nfs/dbraw/zinc/59/63/93/520596393.db2.gz DPFUMNWCDLQLON-GAPOMRBKSA-N 1 0 488.632 4.920 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000008983984 520598683 /nfs/dbraw/zinc/59/86/83/520598683.db2.gz WFWCXBLUIYJPNS-NXLSWJSLSA-N 1 0 468.569 4.767 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000020358364 520659478 /nfs/dbraw/zinc/65/94/78/520659478.db2.gz VKZYKQZFVNZMHU-XMMPIXPASA-N 1 0 468.569 4.781 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2)cc1Cl ZINC000016733438 520875325 /nfs/dbraw/zinc/87/53/25/520875325.db2.gz XGDDIRMUURUQFD-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020392073 521266537 /nfs/dbraw/zinc/26/65/37/521266537.db2.gz UDOGSZQMMZUNER-VWLOTQADSA-N 1 0 480.605 4.650 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](CC)CC ZINC000020392513 521590167 /nfs/dbraw/zinc/59/01/67/521590167.db2.gz YCMHRXHWSUMMMF-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO Cc1cc(C)nc(N=C(NC(=S)Nc2cccc(Cl)c2C)NC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000002862295 524574889 /nfs/dbraw/zinc/57/48/89/524574889.db2.gz FSSMWRGOZCPWBD-UHFFFAOYSA-N 1 0 488.105 4.928 50 30 JJEARO Cc1ccc(-c2csc(NC(=O)CSc3nc4c(cc3C#N)C[N@H+](C(C)C)CC4)n2)cc1 ZINC000033317823 525782208 /nfs/dbraw/zinc/78/22/08/525782208.db2.gz RGNYKIDKRLSKGS-UHFFFAOYSA-N 1 0 463.632 4.883 50 30 JJEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000009045522 526688853 /nfs/dbraw/zinc/68/88/53/526688853.db2.gz MFBQSNSKERQMBQ-QGZVFWFLSA-N 1 0 468.406 4.597 50 30 JJEARO O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Br)cc1 ZINC000015974047 527195636 /nfs/dbraw/zinc/19/56/36/527195636.db2.gz TXETVFLRKCMROY-UHFFFAOYSA-N 1 0 474.810 4.808 50 30 JJEARO O[C@@H](C[NH2+]Cc1ccc(C(F)(F)F)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000012369015 527653024 /nfs/dbraw/zinc/65/30/24/527653024.db2.gz IXHFDNGUDSKYEQ-WCORBCGLSA-N 1 0 475.294 4.854 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102882889 535283881 /nfs/dbraw/zinc/28/38/81/535283881.db2.gz QJSXSHXJUCHTCB-CZNAVJSXSA-N 1 0 494.632 4.946 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102880281 535507628 /nfs/dbraw/zinc/50/76/28/535507628.db2.gz MJTQFNFBNFWHFV-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102482698 535508767 /nfs/dbraw/zinc/50/87/67/535508767.db2.gz KMUKALLHNORLQF-GOBYDPEUSA-N 1 0 483.008 4.817 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102482708 535509391 /nfs/dbraw/zinc/50/93/91/535509391.db2.gz KMUKALLHNORLQF-VAGBDARLSA-N 1 0 483.008 4.817 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102486694 536562170 /nfs/dbraw/zinc/56/21/70/536562170.db2.gz XGTPSGYPRYRSNM-SBXHHDGASA-N 1 0 464.606 4.675 50 30 JJEARO C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002890326 554408702 /nfs/dbraw/zinc/40/87/02/554408702.db2.gz IQGCFSPMPDZBBZ-QFIPXVFZSA-N 1 0 452.938 4.508 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000008741014 554643214 /nfs/dbraw/zinc/64/32/14/554643214.db2.gz DWNCDXREAGQZEF-NXLSWJSLSA-N 1 0 468.569 4.685 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000008818042 554701504 /nfs/dbraw/zinc/70/15/04/554701504.db2.gz GQKALSGMBJTUDY-MRJHHRETSA-N 1 0 483.362 4.569 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000008837999 554739400 /nfs/dbraw/zinc/73/94/00/554739400.db2.gz WHXNDRSNVBAHCA-NRFANRHFSA-N 1 0 477.388 4.922 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008899896 554791414 /nfs/dbraw/zinc/79/14/14/554791414.db2.gz LTQGIKPUIXDDMI-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009007824 554861210 /nfs/dbraw/zinc/86/12/10/554861210.db2.gz WZYRZRDNGLJOCN-AREMUKBSSA-N 1 0 492.616 4.960 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013550087 555491216 /nfs/dbraw/zinc/49/12/16/555491216.db2.gz LCCAUFHIQPOYDP-VWLOTQADSA-N 1 0 480.605 4.711 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000013551071 555491785 /nfs/dbraw/zinc/49/17/85/555491785.db2.gz ITCBHZWPJUPXJP-DEOSSOPVSA-N 1 0 468.569 4.841 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000019898530 555534159 /nfs/dbraw/zinc/53/41/59/555534159.db2.gz BSXWMQOTCKRXBL-HXUWFJFHSA-N 1 0 463.361 4.532 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000013618187 555537267 /nfs/dbraw/zinc/53/72/67/555537267.db2.gz XAHLRMJHSDZGIQ-SANMLTNESA-N 1 0 486.568 4.936 50 30 JJEARO COc1ccc(-c2csc(C3=C(N)N(CCC4CC[NH+](Cc5ccccc5)CC4)CC3=O)n2)cc1 ZINC000013655346 555554960 /nfs/dbraw/zinc/55/49/60/555554960.db2.gz OVSIASQOKIVCSZ-UHFFFAOYSA-N 1 0 488.657 4.633 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F ZINC000013770152 555614401 /nfs/dbraw/zinc/61/44/01/555614401.db2.gz MVCDJBFNXXJNBX-HSZRJFAPSA-N 1 0 480.536 4.891 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 ZINC000020057971 555621529 /nfs/dbraw/zinc/62/15/29/555621529.db2.gz RVGGCPJPYUTYLX-VWLOTQADSA-N 1 0 464.606 4.950 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000020064427 555624504 /nfs/dbraw/zinc/62/45/04/555624504.db2.gz CGXTUYPLOJOLAW-VWLOTQADSA-N 1 0 464.606 4.950 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000020065543 555625275 /nfs/dbraw/zinc/62/52/75/555625275.db2.gz KGUZXJDCWVDYTN-VWLOTQADSA-N 1 0 480.605 4.656 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020079769 555628766 /nfs/dbraw/zinc/62/87/66/555628766.db2.gz BDUJSDMXAHSULA-VWLOTQADSA-N 1 0 480.605 4.568 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000020082717 555630923 /nfs/dbraw/zinc/63/09/23/555630923.db2.gz NBTYPDUUOALMCK-VWLOTQADSA-N 1 0 480.605 4.656 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020100430 555633518 /nfs/dbraw/zinc/63/35/18/555633518.db2.gz DJNVOLHBJXCJKT-RUZDIDTESA-N 1 0 464.606 4.868 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000020132542 555657386 /nfs/dbraw/zinc/65/73/86/555657386.db2.gz PBVJIXLOBZWDFZ-QHCPKHFHSA-N 1 0 450.510 4.882 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020135241 555659662 /nfs/dbraw/zinc/65/96/62/555659662.db2.gz IUNOJBNQCMHNKN-NRFANRHFSA-N 1 0 475.372 4.698 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020171307 555680828 /nfs/dbraw/zinc/68/08/28/555680828.db2.gz HRXIFUWXLRQFHV-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1 ZINC000020192973 555693857 /nfs/dbraw/zinc/69/38/57/555693857.db2.gz UBMQSNWIMORPKA-VWLOTQADSA-N 1 0 490.579 4.630 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020192925 555694035 /nfs/dbraw/zinc/69/40/35/555694035.db2.gz ZIFRVIJTAAPRKR-JOCHJYFZSA-N 1 0 454.592 4.623 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020193091 555694365 /nfs/dbraw/zinc/69/43/65/555694365.db2.gz OFLXJZCVJGCVDK-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)cc1 ZINC000020219401 555714063 /nfs/dbraw/zinc/71/40/63/555714063.db2.gz WALYZZOYRNZDHK-XMMPIXPASA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 ZINC000020219387 555714156 /nfs/dbraw/zinc/71/41/56/555714156.db2.gz UMALFMDZVVJGLP-HSZRJFAPSA-N 1 0 462.546 4.752 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020219452 555714360 /nfs/dbraw/zinc/71/43/60/555714360.db2.gz NNQYNWYJVCRKMT-AREMUKBSSA-N 1 0 490.600 4.736 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 ZINC000020231413 555721385 /nfs/dbraw/zinc/72/13/85/555721385.db2.gz CLOFVFFLZBVJMM-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020231600 555721715 /nfs/dbraw/zinc/72/17/15/555721715.db2.gz IKNCTXBKVKYRCK-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020234314 555725876 /nfs/dbraw/zinc/72/58/76/555725876.db2.gz RWCLKBGDAJCKQD-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020264735 555746894 /nfs/dbraw/zinc/74/68/94/555746894.db2.gz QPHIAAKVDIMGTB-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020310736 555769517 /nfs/dbraw/zinc/76/95/17/555769517.db2.gz CTQVEYHJNVEXMD-VWLOTQADSA-N 1 0 480.605 4.800 50 30 JJEARO COc1ccc(/C=C2\Oc3cc(OCCN4CC[NH+](Cc5ccccc5)CC4)ccc3C2=O)cc1 ZINC000022854522 555960852 /nfs/dbraw/zinc/96/08/52/555960852.db2.gz HCVKBGRIJKPBLW-USHMODERSA-N 1 0 470.569 4.508 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000024080878 556119451 /nfs/dbraw/zinc/11/94/51/556119451.db2.gz NLKNFDQNSHWMEQ-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000024081114 556119808 /nfs/dbraw/zinc/11/98/08/556119808.db2.gz OERRPRTWSBMZGN-XMMPIXPASA-N 1 0 466.553 4.619 50 30 JJEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 ZINC000025181664 556203334 /nfs/dbraw/zinc/20/33/34/556203334.db2.gz LDRWSCKJLJKGGC-VWLOTQADSA-N 1 0 479.621 4.961 50 30 JJEARO Cc1ccc2[nH]cc(CC[NH2+]C[C@@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@H]43)c2c1 ZINC000025185726 556204331 /nfs/dbraw/zinc/20/43/31/556204331.db2.gz GOVMAOUBHVRZCP-CXCPVKEQSA-N 1 0 479.624 4.863 50 30 JJEARO C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000032622860 556452766 /nfs/dbraw/zinc/45/27/66/556452766.db2.gz SQXLMDKOFLIBHB-XMMPIXPASA-N 1 0 496.991 4.907 50 30 JJEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(CC(C)C)cc1 ZINC000032777103 556492261 /nfs/dbraw/zinc/49/22/61/556492261.db2.gz AEXMAQHHFSCIFW-OAQYLSRUSA-N 1 0 469.699 4.661 50 30 JJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430692 562939233 /nfs/dbraw/zinc/93/92/33/562939233.db2.gz XKWCTPCDMGHMSE-SDNYCIMKSA-N 1 0 450.579 4.647 50 30 JJEARO COc1ccc(CCN/C(Cc2ccccc2)=[NH+]\CCc2ccc(OC)c(OC)c2)cc1OC ZINC000008453899 569591325 /nfs/dbraw/zinc/59/13/25/569591325.db2.gz QKWHCHSTNUSLMH-UHFFFAOYSA-N 1 0 462.590 4.737 50 30 biogenic JJEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000061997598 569609822 /nfs/dbraw/zinc/60/98/22/569609822.db2.gz BHHPFKIBWAGHLZ-IGIVCPIASA-N 1 0 479.448 4.642 50 30 biogenic JJEARO N#Cc1ccc2c(c1)ncc(S(=O)(=O)c1ccc(F)cc1)c2N1CCC([NH+]2CCCCC2)CC1 ZINC000071775257 569698086 /nfs/dbraw/zinc/69/80/86/569698086.db2.gz PGTTYAWPGKEHQD-UHFFFAOYSA-N 1 0 478.593 4.533 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316494 569762970 /nfs/dbraw/zinc/76/29/70/569762970.db2.gz OGSIYQVHXPLKIN-QHCPKHFHSA-N 1 0 477.580 4.589 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316495 569763187 /nfs/dbraw/zinc/76/31/87/569763187.db2.gz OGSIYQVHXPLKIN-HSZRJFAPSA-N 1 0 477.580 4.589 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340809 569763951 /nfs/dbraw/zinc/76/39/51/569763951.db2.gz AEFVGUDIDMAKFR-VWLOTQADSA-N 1 0 474.624 4.885 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342035 569765384 /nfs/dbraw/zinc/76/53/84/569765384.db2.gz ZOHXKVKRJZBEGS-XMMPIXPASA-N 1 0 465.569 4.581 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346069 569768789 /nfs/dbraw/zinc/76/87/89/569768789.db2.gz PYBHEYCBYWYESP-QFIPXVFZSA-N 1 0 453.558 4.888 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346389 569769708 /nfs/dbraw/zinc/76/97/08/569769708.db2.gz ITKSKTVKPSWCBH-HSZRJFAPSA-N 1 0 453.558 4.888 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101294085 569789892 /nfs/dbraw/zinc/78/98/92/569789892.db2.gz SWYRSGNVZXZKFV-CJJGVWJISA-N 1 0 492.616 4.804 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175291 569810687 /nfs/dbraw/zinc/81/06/87/569810687.db2.gz JKGPWTDHAHPVBO-ZHHPLPSFSA-N 1 0 470.997 4.667 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102859423 569824716 /nfs/dbraw/zinc/82/47/16/569824716.db2.gz PVBDVYLRCKASQR-CJJGVWJISA-N 1 0 478.633 4.966 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102930493 569828052 /nfs/dbraw/zinc/82/80/52/569828052.db2.gz GTWMKWGQRAZKMY-SBXHHDGASA-N 1 0 462.546 4.595 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000102932993 569829093 /nfs/dbraw/zinc/82/90/93/569829093.db2.gz RCLCUIVTGAYIIP-IUKMQXEJSA-N 1 0 464.606 4.856 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000103129389 569833114 /nfs/dbraw/zinc/83/31/14/569833114.db2.gz KYROCWMFENZHBU-NPJIAGGLSA-N 1 0 464.606 4.856 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000105003821 569849478 /nfs/dbraw/zinc/84/94/78/569849478.db2.gz FFLUEWPFTMCFEA-ZJSXRUAMSA-N 1 0 456.652 4.600 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000105005097 569849843 /nfs/dbraw/zinc/84/98/43/569849843.db2.gz PBEBVHTWVVKQFJ-HOFKKMOUSA-N 1 0 468.663 4.519 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105012829 569851232 /nfs/dbraw/zinc/85/12/32/569851232.db2.gz YCCMLHVSHHGWLB-RCZVLFRGSA-N 1 0 461.606 4.893 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000230112195 570045015 /nfs/dbraw/zinc/04/50/15/570045015.db2.gz VIZBSGBYERJYNW-SQHAQQRYSA-N 1 0 470.679 4.846 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280464 570061832 /nfs/dbraw/zinc/06/18/32/570061832.db2.gz RMTVATQYHGUXJV-ILBGXUMGSA-N 1 0 495.595 4.563 50 30 JJEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000245285638 570062608 /nfs/dbraw/zinc/06/26/08/570062608.db2.gz YCLLUAGTCZSCSF-GADKUWDNSA-O 1 0 476.547 4.875 50 30 JJEARO CC1(C)CCC[C@@](C)(C#CCN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000247866426 570070243 /nfs/dbraw/zinc/07/02/43/570070243.db2.gz IVXVPTKNSXUVIX-IRPSRAIASA-N 1 0 456.586 4.623 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009046400 124014271 /nfs/dbraw/zinc/01/42/71/124014271.db2.gz LDUOCSMIRFMXJJ-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102484464 130138450 /nfs/dbraw/zinc/13/84/50/130138450.db2.gz JULJVUDUVIOFGY-CZNAVJSXSA-N 1 0 470.569 4.557 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102490219 130144444 /nfs/dbraw/zinc/14/44/44/130144444.db2.gz CCQWZQOKSDOAQM-ONQGDUAMSA-N 1 0 484.596 4.866 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 ZINC000102698138 130244501 /nfs/dbraw/zinc/24/45/01/130244501.db2.gz PYUPTWAUIMEMHJ-CJJGVWJISA-N 1 0 488.584 4.931 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000102722564 130267926 /nfs/dbraw/zinc/26/79/26/130267926.db2.gz UOWONNOGKCGEHK-CZNAVJSXSA-N 1 0 488.559 4.696 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102724521 130269469 /nfs/dbraw/zinc/26/94/69/130269469.db2.gz OTAPCHGVDZKWNS-NPJIAGGLSA-N 1 0 464.606 4.854 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000102866100 130339649 /nfs/dbraw/zinc/33/96/49/130339649.db2.gz HMWAYOBSKKSKCL-CJJGVWJISA-N 1 0 488.559 4.696 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102882959 130362815 /nfs/dbraw/zinc/36/28/15/130362815.db2.gz SKXDYESZQZZGAD-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102886392 130367568 /nfs/dbraw/zinc/36/75/68/130367568.db2.gz NVFOSQUEYKLOEP-MOBKVPTQSA-N 1 0 456.970 4.501 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102891403 130372669 /nfs/dbraw/zinc/37/26/69/130372669.db2.gz HWLMUABTCRJODS-CZNAVJSXSA-N 1 0 488.559 4.778 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccnc1 ZINC000102925994 130397155 /nfs/dbraw/zinc/39/71/55/130397155.db2.gz XCTIMANDNAXWIG-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309098 518714019 /nfs/dbraw/zinc/71/40/19/518714019.db2.gz ZEQJYFRUYXYQIP-RDGATRHJSA-N 1 0 470.679 4.846 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305751 518722711 /nfs/dbraw/zinc/72/27/11/518722711.db2.gz DHTQOLYTJDOJLI-QFIPXVFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303936 518982808 /nfs/dbraw/zinc/98/28/08/518982808.db2.gz IAWICJCBTKQWIE-QHCPKHFHSA-N 1 0 465.594 4.757 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307215 518991815 /nfs/dbraw/zinc/99/18/15/518991815.db2.gz YKDXZRLKCJDBKR-JOCHJYFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009044620 519059492 /nfs/dbraw/zinc/05/94/92/519059492.db2.gz SXMFUYUBLWCQDY-CZNAVJSXSA-N 1 0 492.616 4.804 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020281340 519061683 /nfs/dbraw/zinc/06/16/83/519061683.db2.gz SFYAOXOHXGJNON-QFIPXVFZSA-N 1 0 499.405 4.544 50 30 JJEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1c(OC)ccc3ccccc31)C2 ZINC000014740929 519287806 /nfs/dbraw/zinc/28/78/06/519287806.db2.gz GWLZSUJMSJRUSH-OAQYLSRUSA-N 1 0 458.606 4.504 50 30 JJEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3cccc4cccnc43)CC2)C1=O ZINC000012098604 519339382 /nfs/dbraw/zinc/33/93/82/519339382.db2.gz TZBLZDGNAQNBCW-HKBQPEDESA-N 1 0 494.639 4.784 50 30 JJEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014983142 519340036 /nfs/dbraw/zinc/34/00/36/519340036.db2.gz UFZIGESBCAFMKQ-SSEXGKCCSA-N 1 0 482.628 4.717 50 30 JJEARO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009374030 519675634 /nfs/dbraw/zinc/67/56/34/519675634.db2.gz ZXAGDKDKVOAOGN-AFMDSPMNSA-N 1 0 492.616 4.575 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009243853 519778462 /nfs/dbraw/zinc/77/84/62/519778462.db2.gz UUBSQPSUCJWNQE-JOCHJYFZSA-N 1 0 456.970 4.657 50 30 JJEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009275069 519782113 /nfs/dbraw/zinc/78/21/13/519782113.db2.gz BQCNDKIQNHQEDO-MOBKVPTQSA-N 1 0 456.970 4.501 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000022275992 520327256 /nfs/dbraw/zinc/32/72/56/520327256.db2.gz QMCSZGBZMPGZLV-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024081235 520328921 /nfs/dbraw/zinc/32/89/21/520328921.db2.gz UPAOTSBZQJPFHJ-SANMLTNESA-N 1 0 493.648 4.770 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046308 520419187 /nfs/dbraw/zinc/41/91/87/520419187.db2.gz ZIRGKEDVWZGMJE-ZHHPLPSFSA-N 1 0 486.634 4.699 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271407 520465488 /nfs/dbraw/zinc/46/54/88/520465488.db2.gz RLDVTXOPGXXUKH-SBXHHDGASA-N 1 0 468.569 4.768 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009174090 520596575 /nfs/dbraw/zinc/59/65/75/520596575.db2.gz DPFUMNWCDLQLON-DHJMZRGKSA-N 1 0 488.632 4.920 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009275453 520597630 /nfs/dbraw/zinc/59/76/30/520597630.db2.gz BOSPKJKMNILGHC-IUKMQXEJSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009186533 520599989 /nfs/dbraw/zinc/59/99/89/520599989.db2.gz NYEHYSAEWPIHNN-SBXHHDGASA-N 1 0 450.579 4.627 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1 ZINC000020219403 520600120 /nfs/dbraw/zinc/60/01/20/520600120.db2.gz GFOUZLKORQZRMU-OAQYLSRUSA-N 1 0 468.575 4.813 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020326131 520602247 /nfs/dbraw/zinc/60/22/47/520602247.db2.gz ZVZVXXMOKWOHLA-SANMLTNESA-N 1 0 492.616 4.891 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000020266831 520602985 /nfs/dbraw/zinc/60/29/85/520602985.db2.gz FOHHVQKXOXVLLL-XDHUDOTRSA-N 1 0 483.008 4.974 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020193096 520603067 /nfs/dbraw/zinc/60/30/67/520603067.db2.gz OFLXJZCVJGCVDK-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 ZINC000020358232 520656568 /nfs/dbraw/zinc/65/65/68/520656568.db2.gz PCPYPAFGYZIXAW-QFIPXVFZSA-N 1 0 456.608 4.703 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000016733429 520876055 /nfs/dbraw/zinc/87/60/55/520876055.db2.gz HVOXAUJBQWFLQU-JOCHJYFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731281 520894238 /nfs/dbraw/zinc/89/42/38/520894238.db2.gz WHZFRKPBADRSSA-RUZDIDTESA-N 1 0 498.595 4.933 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020065660 521239522 /nfs/dbraw/zinc/23/95/22/521239522.db2.gz HRWLLMCDAKRLJI-AREMUKBSSA-N 1 0 494.632 4.959 50 30 JJEARO COc1ccc(/C=C2/Oc3c(ccc4c3CN(C[C@@H]3CCC[N@@H+]5CCCC[C@H]35)CO4)C2=O)cc1OC ZINC000020762718 523410628 /nfs/dbraw/zinc/41/06/28/523410628.db2.gz XZDDNTAMAUXQTH-VPDZJZAGSA-N 1 0 490.600 4.736 50 30 biogenic JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000015228431 523550613 /nfs/dbraw/zinc/55/06/13/523550613.db2.gz YKEZAISBTWTCAJ-HSZRJFAPSA-N 1 0 468.569 4.662 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009271387 523553550 /nfs/dbraw/zinc/55/35/50/523553550.db2.gz XJQORTPDGDWJDG-DEOSSOPVSA-N 1 0 464.606 4.831 50 30 JJEARO COc1ccc(C(=O)C[n+]2ccc3cc(OC)c(OC)cc3c2Cc2ccc(OC)c(OC)c2)cc1 ZINC000020248082 523592986 /nfs/dbraw/zinc/59/29/86/523592986.db2.gz ALQWZFLAOJHSTJ-UHFFFAOYSA-N 1 0 488.560 4.644 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 ZINC000009328907 524054072 /nfs/dbraw/zinc/05/40/72/524054072.db2.gz GHMTURSMRXSRMZ-CZNAVJSXSA-N 1 0 470.569 4.639 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020391180 524054675 /nfs/dbraw/zinc/05/46/75/524054675.db2.gz VZAIZYYHPVRWKM-SANMLTNESA-N 1 0 488.559 4.935 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)oc21 ZINC000009046607 524256538 /nfs/dbraw/zinc/25/65/38/524256538.db2.gz CEACRKDJZAHIER-NXLSWJSLSA-N 1 0 476.573 4.938 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000009239853 525367633 /nfs/dbraw/zinc/36/76/33/525367633.db2.gz AZNQHDBXYALAIT-DEOSSOPVSA-N 1 0 468.569 4.699 50 30 JJEARO O[C@H](C[NH2+]Cc1ccc(C(F)(F)F)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000012369016 526278053 /nfs/dbraw/zinc/27/80/53/526278053.db2.gz IXHFDNGUDSKYEQ-GSPYRZCJSA-N 1 0 475.294 4.854 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009043575 527091700 /nfs/dbraw/zinc/09/17/00/527091700.db2.gz OKGRJXHJEGRRGZ-XMMPIXPASA-N 1 0 474.605 4.605 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccs1 ZINC000102858229 535508092 /nfs/dbraw/zinc/50/80/92/535508092.db2.gz NDPNAGNVNVKXLY-NHFXJNLRSA-N 1 0 462.999 4.564 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102880284 535508106 /nfs/dbraw/zinc/50/81/06/535508106.db2.gz MJTQFNFBNFWHFV-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000102517579 536562788 /nfs/dbraw/zinc/56/27/88/536562788.db2.gz KPAVILHIMNYDNO-MRJHHRETSA-N 1 0 477.388 4.684 50 30 JJEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(F)cc2)cc1OC ZINC000001578170 553979219 /nfs/dbraw/zinc/97/92/19/553979219.db2.gz LZGJEOUHSVQEDX-UHFFFAOYSA-N 1 0 476.524 4.775 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 ZINC000008904692 554799028 /nfs/dbraw/zinc/79/90/28/554799028.db2.gz XOHSPSIRYIGUMU-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000008904694 554799085 /nfs/dbraw/zinc/79/90/85/554799085.db2.gz XOHSPSIRYIGUMU-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccco3)cc2)c1 ZINC000008996488 554857188 /nfs/dbraw/zinc/85/71/88/554857188.db2.gz VKSONHFUKHBRIK-VWLOTQADSA-N 1 0 474.557 4.697 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1 ZINC000008996584 554857318 /nfs/dbraw/zinc/85/73/18/554857318.db2.gz STFJINVUAVXYRP-QFIPXVFZSA-N 1 0 456.608 4.621 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009007570 554860618 /nfs/dbraw/zinc/86/06/18/554860618.db2.gz CWNGFWBRAHCGPT-AYWGPLOBSA-N 1 0 452.570 4.887 50 30 JJEARO N#Cc1c(NC(=O)CC[NH+]2CCC(C(=O)Nc3ccccc3)CC2)sc2c1CCCCC2 ZINC000009501445 555285975 /nfs/dbraw/zinc/28/59/75/555285975.db2.gz UWWFVERGQZNUOI-UHFFFAOYSA-N 1 0 450.608 4.568 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000013451431 555400892 /nfs/dbraw/zinc/40/08/92/555400892.db2.gz XTPOSLGHMWZDSM-QFIPXVFZSA-N 1 0 456.608 4.621 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000013809839 555624460 /nfs/dbraw/zinc/62/44/60/555624460.db2.gz LAAQLSOVQXBFRX-IBGZPJMESA-N 1 0 477.786 4.633 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(Cl)c1 ZINC000020132182 555656771 /nfs/dbraw/zinc/65/67/71/555656771.db2.gz FRGPCWBQFZCSQM-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1 ZINC000020132452 555657022 /nfs/dbraw/zinc/65/70/22/555657022.db2.gz PBKLVHFSBDNCOJ-OAQYLSRUSA-N 1 0 455.624 4.803 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020192764 555693689 /nfs/dbraw/zinc/69/36/89/555693689.db2.gz XAJLOGCFKFVKIE-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccc(F)c1 ZINC000020192975 555693898 /nfs/dbraw/zinc/69/38/98/555693898.db2.gz UBMQSNWIMORPKA-RUZDIDTESA-N 1 0 490.579 4.630 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 ZINC000020192942 555694020 /nfs/dbraw/zinc/69/40/20/555694020.db2.gz LQWDWLBQOPMURZ-QFIPXVFZSA-N 1 0 499.398 4.627 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F ZINC000020219186 555713457 /nfs/dbraw/zinc/71/34/57/555713457.db2.gz LXGDETBTUDRIQG-JOCHJYFZSA-N 1 0 466.509 4.501 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219748 555715813 /nfs/dbraw/zinc/71/58/13/555715813.db2.gz ITNJWTJQJXOYJG-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020229752 555720233 /nfs/dbraw/zinc/72/02/33/555720233.db2.gz UFFROAPVAROSBL-JOCHJYFZSA-N 1 0 456.608 4.846 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3F)cc2)c1 ZINC000020229489 555720331 /nfs/dbraw/zinc/72/03/31/555720331.db2.gz YGXGIPOKAFLLIE-SANMLTNESA-N 1 0 488.559 4.853 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020231602 555721728 /nfs/dbraw/zinc/72/17/28/555721728.db2.gz IKNCTXBKVKYRCK-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020265092 555747353 /nfs/dbraw/zinc/74/73/53/555747353.db2.gz IRJSYZDSSZUMHE-HSZRJFAPSA-N 1 0 454.542 4.535 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000020281398 555752229 /nfs/dbraw/zinc/75/22/29/555752229.db2.gz IODGCDNQPPIWDG-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020329328 555775220 /nfs/dbraw/zinc/77/52/20/555775220.db2.gz YECJJZUPNYCYSZ-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000023361310 556048832 /nfs/dbraw/zinc/04/88/32/556048832.db2.gz DAVHNIAPZWTPIS-UHFFFAOYSA-N 1 0 498.048 4.522 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000024080688 556119079 /nfs/dbraw/zinc/11/90/79/556119079.db2.gz RPJPMZOMQGGYTE-XMMPIXPASA-N 1 0 450.579 4.622 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)cc1C ZINC000024081042 556119771 /nfs/dbraw/zinc/11/97/71/556119771.db2.gz MSWLXBFZLPHYJJ-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1C ZINC000024115934 556122222 /nfs/dbraw/zinc/12/22/22/556122222.db2.gz BOVVQBPGHRAMGX-DEOSSOPVSA-N 1 0 466.553 4.619 50 30 JJEARO C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000025757055 556232129 /nfs/dbraw/zinc/23/21/29/556232129.db2.gz UURAUHCOJAIIRQ-IMLHUGSKSA-N 1 0 493.754 4.968 50 30 in-vitro JJEARO C[N@H+](CCCNOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12)Cc1ccccc1 ZINC000027534500 556294273 /nfs/dbraw/zinc/29/42/73/556294273.db2.gz ZYSKFOHUCNUVDX-UHFFFAOYSA-N 1 0 475.976 4.828 50 30 JJEARO CCOc1ccccc1NC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1 ZINC000009444450 562956197 /nfs/dbraw/zinc/95/61/97/562956197.db2.gz YYVDDTXYGXIHAB-UHFFFAOYSA-O 1 0 463.579 4.757 50 30 JJEARO Cc1nn2c3ccccc3n(CC[NH+]3CCCCC3)c2c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000096602349 569742620 /nfs/dbraw/zinc/74/26/20/569742620.db2.gz FZCLAFYBLSXGRD-BUHFOSPRSA-N 1 0 457.534 4.888 50 30 JJEARO C[NH+](C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N/O)[nH]2)cc1 ZINC000100061199 569752202 /nfs/dbraw/zinc/75/22/02/569752202.db2.gz MLSAQOINCGAULQ-QLTSDVKISA-N 1 0 453.546 4.871 50 30 in-vitro JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340102 569763543 /nfs/dbraw/zinc/76/35/43/569763543.db2.gz KFATWYMPSCFOAK-AREMUKBSSA-N 1 0 486.660 4.638 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340048 569763560 /nfs/dbraw/zinc/76/35/60/569763560.db2.gz DUYVJGWHVIPOEX-SANMLTNESA-N 1 0 486.660 4.638 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346821 569771013 /nfs/dbraw/zinc/77/10/13/569771013.db2.gz JEVVDZCEKWYCSA-VWNXMTODSA-N 1 0 461.606 4.799 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000101313311 569791957 /nfs/dbraw/zinc/79/19/57/569791957.db2.gz LWNRLBJTFWYYQR-NPJIAGGLSA-N 1 0 462.590 4.713 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000102169010 569810433 /nfs/dbraw/zinc/81/04/33/569810433.db2.gz OJAWETIVEKGKGR-SBXHHDGASA-N 1 0 468.569 4.542 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 ZINC000102928065 569827055 /nfs/dbraw/zinc/82/70/55/569827055.db2.gz VYQXWLQRPUGNEK-ZHHPLPSFSA-N 1 0 480.536 4.734 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102928783 569827316 /nfs/dbraw/zinc/82/73/16/569827316.db2.gz ADJSVBAHHVTZSD-KXCNXCNDSA-N 1 0 492.616 4.562 50 30 JJEARO CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000103458477 569835110 /nfs/dbraw/zinc/83/51/10/569835110.db2.gz IBHGHKGQHYMBKV-KRWDZBQOSA-N 1 0 452.363 4.664 50 30 JJEARO CCN=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000103458480 569835121 /nfs/dbraw/zinc/83/51/21/569835121.db2.gz RYKNLCXEBJBPHU-GOSISDBHSA-N 1 0 460.397 4.728 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000245279130 570061403 /nfs/dbraw/zinc/06/14/03/570061403.db2.gz DRYQRDKAMSGNRH-XUZZJYLKSA-N 1 0 456.652 4.599 50 30 JJEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000245285636 570062580 /nfs/dbraw/zinc/06/25/80/570062580.db2.gz YCLLUAGTCZSCSF-CWAYLNQUSA-O 1 0 476.547 4.875 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330135 570066507 /nfs/dbraw/zinc/06/65/07/570066507.db2.gz XMAPQTDBAXUYTQ-JTHBVZDNSA-N 1 0 456.652 4.519 50 30 JJEARO O=C(Oc1ccc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)cc1)c1ccc(Br)cc1 ZINC000252638883 570090219 /nfs/dbraw/zinc/09/02/19/570090219.db2.gz YGOWHRKLIUHDHZ-UHFFFAOYSA-N 1 0 464.363 4.829 50 30 JJEARO COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263585533 570171201 /nfs/dbraw/zinc/17/12/01/570171201.db2.gz JSUSZJJLUIBMTH-XALKBWLWSA-N 1 0 466.581 4.689 50 30 JJEARO C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC=C)CC[C@]314 ZINC000012660731 195080687 /nfs/dbraw/zinc/08/06/87/195080687.db2.gz DQQNIOSHMHOPOK-QVDUQQMDSA-N 1 0 493.644 4.808 50 30 biogenic JJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498742 130108075 /nfs/dbraw/zinc/10/80/75/130108075.db2.gz XKWCTPCDMGHMSE-YLQXFRFJSA-N 1 0 450.579 4.647 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368630 130122002 /nfs/dbraw/zinc/12/20/02/130122002.db2.gz ISKHTIOXVFPPAF-IUKMQXEJSA-N 1 0 464.606 4.971 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102491546 130145778 /nfs/dbraw/zinc/14/57/78/130145778.db2.gz WDMVKXMUGIFKMV-UUALVTFQSA-N 1 0 484.596 4.947 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102513757 130167328 /nfs/dbraw/zinc/16/73/28/130167328.db2.gz YKRNJZZYZCASDL-NPJIAGGLSA-N 1 0 464.606 4.576 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)cc2)cc1C ZINC000102538004 130192782 /nfs/dbraw/zinc/19/27/82/130192782.db2.gz CJDCWQZGBVNTPP-NPJIAGGLSA-N 1 0 480.605 4.643 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102692477 130239737 /nfs/dbraw/zinc/23/97/37/130239737.db2.gz NHUQNSNPKYOXOL-ONQGDUAMSA-N 1 0 484.596 4.866 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102717062 130263260 /nfs/dbraw/zinc/26/32/60/130263260.db2.gz WMWPJYVMYQVRNI-AYWGPLOBSA-N 1 0 479.964 4.836 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102879927 130355110 /nfs/dbraw/zinc/35/51/10/130355110.db2.gz MQOVUTYKCRTMEH-HUPAGYGUSA-N 1 0 476.617 4.897 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102882964 130362718 /nfs/dbraw/zinc/36/27/18/130362718.db2.gz SKXDYESZQZZGAD-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@H](C)CC ZINC000036302082 518304140 /nfs/dbraw/zinc/30/41/40/518304140.db2.gz CVRLLENKLXIKNZ-QPPBQGQZSA-N 1 0 477.605 4.593 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303618 518311139 /nfs/dbraw/zinc/31/11/39/518311139.db2.gz BNSKYFHORAVCTF-HSZRJFAPSA-N 1 0 480.008 4.849 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303993 518311468 /nfs/dbraw/zinc/31/14/68/518311468.db2.gz RIGLTMCYDQBXKP-HSZRJFAPSA-N 1 0 483.559 4.720 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309408 518723449 /nfs/dbraw/zinc/72/34/49/518723449.db2.gz YOJQSMOGKGNHNX-UPVQGACJSA-N 1 0 470.679 4.909 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304974 518982718 /nfs/dbraw/zinc/98/27/18/518982718.db2.gz KBUMYTIKEAMMFK-NRFANRHFSA-N 1 0 486.012 4.545 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(C)C ZINC000036246114 518985703 /nfs/dbraw/zinc/98/57/03/518985703.db2.gz PMCFAJFXXSNURX-SANMLTNESA-N 1 0 475.633 4.926 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036307252 518985741 /nfs/dbraw/zinc/98/57/41/518985741.db2.gz RMTVATQYHGUXJV-ZCYQVOJMSA-N 1 0 495.595 4.563 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307341 518985798 /nfs/dbraw/zinc/98/57/98/518985798.db2.gz VVLUJMSFSSCXBB-QHCPKHFHSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305709 518986431 /nfs/dbraw/zinc/98/64/31/518986431.db2.gz GZDZLJSNCNKVFO-QHCPKHFHSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306893 518994703 /nfs/dbraw/zinc/99/47/03/518994703.db2.gz IYOSBZJJOUEPTK-JOCHJYFZSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016734880 519019930 /nfs/dbraw/zinc/01/99/30/519019930.db2.gz GSRFBONJSMPCDI-HSZRJFAPSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009234220 519058832 /nfs/dbraw/zinc/05/88/32/519058832.db2.gz IRQUATUPDYHYMQ-ZHHPLPSFSA-N 1 0 468.981 4.668 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000016735707 519062454 /nfs/dbraw/zinc/06/24/54/519062454.db2.gz KUDWEVNDOPYNRH-SANMLTNESA-N 1 0 492.616 4.960 50 30 JJEARO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000012197363 519339658 /nfs/dbraw/zinc/33/96/58/519339658.db2.gz GMEYJSGAXBCMAE-PMERELPUSA-N 1 0 483.587 4.748 50 30 JJEARO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009374026 519675746 /nfs/dbraw/zinc/67/57/46/519675746.db2.gz ZXAGDKDKVOAOGN-NIYFSFCBSA-N 1 0 492.616 4.575 50 30 JJEARO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016734518 519675848 /nfs/dbraw/zinc/67/58/48/519675848.db2.gz YYIJBUDZXLRZET-XMMPIXPASA-N 1 0 468.569 4.781 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009244334 519778421 /nfs/dbraw/zinc/77/84/21/519778421.db2.gz OWVGMSLSGBMJFK-XMMPIXPASA-N 1 0 464.606 4.911 50 30 JJEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009329053 520258232 /nfs/dbraw/zinc/25/82/32/520258232.db2.gz HYNKXEUWXFFNCU-NKHPTUSLSA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000022275861 520329628 /nfs/dbraw/zinc/32/96/28/520329628.db2.gz OOZBDJCGIDFYGF-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009042918 520429910 /nfs/dbraw/zinc/42/99/10/520429910.db2.gz MCPOYXDSHCDIOX-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009339595 520430161 /nfs/dbraw/zinc/43/01/61/520430161.db2.gz UBHZYQRWRRUHCY-IUKMQXEJSA-N 1 0 464.606 4.937 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009044022 520470389 /nfs/dbraw/zinc/47/03/89/520470389.db2.gz WMTAWLMWUYAYHG-IUKMQXEJSA-N 1 0 464.606 4.937 50 30 JJEARO CC1(C)Cc2c3c(ncn4nc(CO/N=C/c5ccccc5Cl)nc34)sc2C(C)(C)[NH2+]1 ZINC000019593630 520580539 /nfs/dbraw/zinc/58/05/39/520580539.db2.gz HYBYRNKTERYYQA-KIBLKLHPSA-N 1 0 454.987 4.703 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccccc1 ZINC000009046866 520597831 /nfs/dbraw/zinc/59/78/31/520597831.db2.gz XPPBRJKYLBPYBA-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009123727 520597850 /nfs/dbraw/zinc/59/78/50/520597850.db2.gz YINCLZHIJNDWFQ-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC ZINC000009184920 520598660 /nfs/dbraw/zinc/59/86/60/520598660.db2.gz KTKKGMSUZATHSG-NPJIAGGLSA-N 1 0 492.572 4.604 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC ZINC000009184921 520598754 /nfs/dbraw/zinc/59/87/54/520598754.db2.gz KTKKGMSUZATHSG-IUKMQXEJSA-N 1 0 492.572 4.604 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000009046116 520600154 /nfs/dbraw/zinc/60/01/54/520600154.db2.gz RMNLBSRBEOMUQN-WOOAAIBNSA-N 1 0 462.015 4.567 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009177493 520600637 /nfs/dbraw/zinc/60/06/37/520600637.db2.gz VFURHKQBCIPSEH-HOGKFDNTSA-N 1 0 456.608 4.689 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 ZINC000009436794 520651666 /nfs/dbraw/zinc/65/16/66/520651666.db2.gz DFHSXNBEGWPJQN-HOGKFDNTSA-N 1 0 456.608 4.546 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1 ZINC000009043276 520654382 /nfs/dbraw/zinc/65/43/82/520654382.db2.gz SGKYXHYYXDBTJK-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009044807 520842232 /nfs/dbraw/zinc/84/22/32/520842232.db2.gz ZNAXTRYQIHVPFE-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009066081 520857030 /nfs/dbraw/zinc/85/70/30/520857030.db2.gz GCWKWHBRIWDLQX-DEOSSOPVSA-N 1 0 495.576 4.612 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000009070974 521233489 /nfs/dbraw/zinc/23/34/89/521233489.db2.gz NAFQCHNHFIMMKH-CJJGVWJISA-N 1 0 494.632 4.946 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009437147 521234476 /nfs/dbraw/zinc/23/44/76/521234476.db2.gz VOYSZAHOVHCKRG-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020357491 521579166 /nfs/dbraw/zinc/57/91/66/521579166.db2.gz DPRYADPGUYVWKD-RUZDIDTESA-N 1 0 480.605 4.650 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009072709 521590908 /nfs/dbraw/zinc/59/09/08/521590908.db2.gz PNZLZZJDOVMCJM-CZNAVJSXSA-N 1 0 494.632 4.802 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009235094 523549894 /nfs/dbraw/zinc/54/98/94/523549894.db2.gz ZFFRYNBOILHRDZ-OAQYLSRUSA-N 1 0 477.388 4.840 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000020437598 524055124 /nfs/dbraw/zinc/05/51/24/524055124.db2.gz KBMJHGBDQZTWAJ-SANMLTNESA-N 1 0 486.568 4.501 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 ZINC000020357867 524055207 /nfs/dbraw/zinc/05/52/07/524055207.db2.gz VDRNLFOVXUSQQG-SANMLTNESA-N 1 0 470.569 4.796 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3)cc2)c1 ZINC000009356896 524444448 /nfs/dbraw/zinc/44/44/48/524444448.db2.gz ODROJUFDGYNPHV-SANMLTNESA-N 1 0 470.569 4.714 50 30 JJEARO Cc1ccc2[nH]cc(CC[NH2+]C[C@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@@H]43)c2c1 ZINC000036056930 526115399 /nfs/dbraw/zinc/11/53/99/526115399.db2.gz GOVMAOUBHVRZCP-OSSTXVDHSA-N 1 0 479.624 4.863 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000102880605 535507049 /nfs/dbraw/zinc/50/70/49/535507049.db2.gz ASUMCKJTTRHZNG-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102640698 535507987 /nfs/dbraw/zinc/50/79/87/535507987.db2.gz KMUKALLHNORLQF-IYGWJSLMSA-N 1 0 483.008 4.817 50 30 JJEARO O=C(Oc1ccc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)cc1)c1ccc(Br)cc1 ZINC000000973753 553888126 /nfs/dbraw/zinc/88/81/26/553888126.db2.gz YGOWHRKLIUHDHZ-WPWMEQJKSA-N 1 0 464.363 4.829 50 30 JJEARO COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002101245 554042642 /nfs/dbraw/zinc/04/26/42/554042642.db2.gz JSUSZJJLUIBMTH-NMYVYJSWSA-N 1 0 466.581 4.689 50 30 JJEARO C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002890327 554408730 /nfs/dbraw/zinc/40/87/30/554408730.db2.gz IQGCFSPMPDZBBZ-JOCHJYFZSA-N 1 0 452.938 4.508 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000008817888 554701158 /nfs/dbraw/zinc/70/11/58/554701158.db2.gz LYRRVKLFTRWFJC-SANMLTNESA-N 1 0 470.569 4.714 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000008897208 554787293 /nfs/dbraw/zinc/78/72/93/554787293.db2.gz BEOZODYLAMHOLG-IUKMQXEJSA-N 1 0 464.606 4.936 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000008920378 554817180 /nfs/dbraw/zinc/81/71/80/554817180.db2.gz QRZOCEKVXBZYCS-ZHHPLPSFSA-N 1 0 450.510 4.726 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996772 554857866 /nfs/dbraw/zinc/85/78/66/554857866.db2.gz XQKXUGDAHBGKFN-SBXHHDGASA-N 1 0 450.579 4.581 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009007984 554861917 /nfs/dbraw/zinc/86/19/17/554861917.db2.gz XPSSUDOCOSMSOF-XMMPIXPASA-N 1 0 488.632 4.779 50 30 JJEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013427547 555400570 /nfs/dbraw/zinc/40/05/70/555400570.db2.gz BEVFJBDFHNFZCG-VWLOTQADSA-N 1 0 480.605 4.568 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000020029642 555605189 /nfs/dbraw/zinc/60/51/89/555605189.db2.gz PRXAQIICBQWIJM-DEOSSOPVSA-N 1 0 450.579 4.704 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1 ZINC000020029635 555605197 /nfs/dbraw/zinc/60/51/97/555605197.db2.gz HPOPQTLXDRDOTH-XMMPIXPASA-N 1 0 450.579 4.702 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 ZINC000020057972 555621403 /nfs/dbraw/zinc/62/14/03/555621403.db2.gz RVGGCPJPYUTYLX-RUZDIDTESA-N 1 0 464.606 4.950 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000013809840 555624452 /nfs/dbraw/zinc/62/44/52/555624452.db2.gz LAAQLSOVQXBFRX-LJQANCHMSA-N 1 0 477.786 4.633 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000020065545 555625288 /nfs/dbraw/zinc/62/52/88/555625288.db2.gz KGUZXJDCWVDYTN-RUZDIDTESA-N 1 0 480.605 4.656 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 ZINC000020102702 555635007 /nfs/dbraw/zinc/63/50/07/555635007.db2.gz PSSHLODEBWZUPD-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1 ZINC000020135661 555660024 /nfs/dbraw/zinc/66/00/24/555660024.db2.gz HPPAERXENZHIDA-QFIPXVFZSA-N 1 0 499.405 4.544 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccco2)cc1Cl ZINC000020135298 555660044 /nfs/dbraw/zinc/66/00/44/555660044.db2.gz RXBFYXMPMBOMNG-OAQYLSRUSA-N 1 0 460.958 4.642 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020171305 555680796 /nfs/dbraw/zinc/68/07/96/555680796.db2.gz HRXIFUWXLRQFHV-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020171981 555681279 /nfs/dbraw/zinc/68/12/79/555681279.db2.gz OFLQKZZYFRHFNI-XMMPIXPASA-N 1 0 450.579 4.739 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020188355 555690529 /nfs/dbraw/zinc/69/05/29/555690529.db2.gz KGVRKMMJVXDZAH-XMMPIXPASA-N 1 0 495.576 4.611 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000020191112 555692048 /nfs/dbraw/zinc/69/20/48/555692048.db2.gz OTOMKXLEFHUVRC-FQEVSTJZSA-N 1 0 475.358 4.508 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020191911 555693126 /nfs/dbraw/zinc/69/31/26/555693126.db2.gz MZLNEGKMLNPKNL-HSZRJFAPSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020192493 555693292 /nfs/dbraw/zinc/69/32/92/555693292.db2.gz YVDATUOHEWCMPE-HSZRJFAPSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020193046 555693990 /nfs/dbraw/zinc/69/39/90/555693990.db2.gz XXPNQIIFLIZSPB-XMMPIXPASA-N 1 0 460.530 4.528 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)oc21 ZINC000020219197 555713306 /nfs/dbraw/zinc/71/33/06/555713306.db2.gz TVMOEFXDZYHKJH-OAQYLSRUSA-N 1 0 468.937 4.625 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219446 555714401 /nfs/dbraw/zinc/71/44/01/555714401.db2.gz LJTXMUZCGFRPHN-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc(Cl)c1 ZINC000020219781 555715855 /nfs/dbraw/zinc/71/58/55/555715855.db2.gz UJSVZILUJSGMAE-QHCPKHFHSA-N 1 0 480.996 4.606 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000020227598 555717987 /nfs/dbraw/zinc/71/79/87/555717987.db2.gz JZNVXMIKPPDBLB-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000020230489 555721013 /nfs/dbraw/zinc/72/10/13/555721013.db2.gz RHZXPWISJZMWCE-HXUWFJFHSA-N 1 0 463.361 4.532 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020230274 555721123 /nfs/dbraw/zinc/72/11/23/555721123.db2.gz SYOMUYWELFXTDK-XMMPIXPASA-N 1 0 450.579 4.786 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020262923 555745090 /nfs/dbraw/zinc/74/50/90/555745090.db2.gz MNFNVBJEIVBUHG-RUZDIDTESA-N 1 0 498.595 4.933 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020266919 555748344 /nfs/dbraw/zinc/74/83/44/555748344.db2.gz RGHKQKGMZCKCEH-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291214 555761569 /nfs/dbraw/zinc/76/15/69/555761569.db2.gz XFLCVMDCLIYUDB-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020329668 555775577 /nfs/dbraw/zinc/77/55/77/555775577.db2.gz QDKIGVUCBLLYAY-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)CC1 ZINC000014540215 555830381 /nfs/dbraw/zinc/83/03/81/555830381.db2.gz BHPHWCFWBWBKGF-RUZDIDTESA-N 1 0 495.664 4.633 50 30 JJEARO C=CCn1c(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000012566348 556064227 /nfs/dbraw/zinc/06/42/27/556064227.db2.gz RSFRTQUHYVTLJF-BTCOZLQPSA-N 1 0 496.702 4.614 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000024080609 556118772 /nfs/dbraw/zinc/11/87/72/556118772.db2.gz ORCJRMCQPHPPAS-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000024116187 556122267 /nfs/dbraw/zinc/12/22/67/556122267.db2.gz RHRHBBBALGRQCM-VWLOTQADSA-N 1 0 462.590 4.788 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334118 556129706 /nfs/dbraw/zinc/12/97/06/556129706.db2.gz HGVJRBWHIHRALK-SANMLTNESA-N 1 0 491.632 4.546 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1C1=CC=C(C(C)(C)C)CC1 ZINC000016750484 556156863 /nfs/dbraw/zinc/15/68/63/556156863.db2.gz OHJBDEMSERZSQD-RUZDIDTESA-N 1 0 494.632 4.698 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccs1 ZINC000013124732 556340513 /nfs/dbraw/zinc/34/05/13/556340513.db2.gz FKWMRMGCYFAFRT-QHCPKHFHSA-N 1 0 478.618 4.552 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000019787593 556369926 /nfs/dbraw/zinc/36/99/26/556369926.db2.gz DFGFARFRGMTMON-WIJYMUHASA-N 1 0 483.406 4.769 50 30 JJEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000032777105 556492282 /nfs/dbraw/zinc/49/22/82/556492282.db2.gz AEXMAQHHFSCIFW-NRFANRHFSA-N 1 0 469.699 4.661 50 30 JJEARO Cc1cc(S[C@H](C)C(=O)NC[C@H](c2ccccc2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000032904869 556530454 /nfs/dbraw/zinc/53/04/54/556530454.db2.gz JNFRDHNLMJACCA-WZONZLPQSA-N 1 0 457.603 4.567 50 30 JJEARO CCCc1cc(N2CC[NH+](CCOc3ccc(C)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000054290391 569589746 /nfs/dbraw/zinc/58/97/46/569589746.db2.gz CVZFMRWLESUKLG-UHFFFAOYSA-N 1 0 453.590 4.821 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316288 569762641 /nfs/dbraw/zinc/76/26/41/569762641.db2.gz RQMSSRYXCQMBLU-UPVQGACJSA-N 1 0 461.606 4.838 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316554 569763289 /nfs/dbraw/zinc/76/32/89/569763289.db2.gz AGWUFFNHMYXGEK-NRFANRHFSA-N 1 0 467.997 4.754 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340103 569763617 /nfs/dbraw/zinc/76/36/17/569763617.db2.gz KFATWYMPSCFOAK-SANMLTNESA-N 1 0 486.660 4.638 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340808 569763937 /nfs/dbraw/zinc/76/39/37/569763937.db2.gz AEFVGUDIDMAKFR-RUZDIDTESA-N 1 0 474.624 4.885 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287221 569789258 /nfs/dbraw/zinc/78/92/58/569789258.db2.gz BQJBAUBRSVMTMS-NXLSWJSLSA-N 1 0 462.590 4.532 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 ZINC000102861609 569824911 /nfs/dbraw/zinc/82/49/11/569824911.db2.gz YHLXTRDNBINBFY-AYWGPLOBSA-N 1 0 462.546 4.513 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102861240 569825009 /nfs/dbraw/zinc/82/50/09/569825009.db2.gz OFTUGGBHYSKBQZ-NXLSWJSLSA-N 1 0 464.606 4.756 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC ZINC000102930673 569828076 /nfs/dbraw/zinc/82/80/76/569828076.db2.gz IJQWMDDQXYASLA-NXLSWJSLSA-N 1 0 492.572 4.604 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000102932423 569828757 /nfs/dbraw/zinc/82/87/57/569828757.db2.gz PDZUCMWLEDKOSV-SBXHHDGASA-N 1 0 476.598 4.619 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000102932421 569828892 /nfs/dbraw/zinc/82/88/92/569828892.db2.gz PDZUCMWLEDKOSV-NXLSWJSLSA-N 1 0 476.598 4.619 50 30 JJEARO CCCCCCCC(=O)N(CC[NH+](C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000102991592 569830797 /nfs/dbraw/zinc/83/07/97/569830797.db2.gz BSEPILGXPXIZBF-UHFFFAOYSA-N 1 0 483.719 4.512 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(C)C(C)C)Cc1cccc(C)c1 ZINC000104999336 569848969 /nfs/dbraw/zinc/84/89/69/569848969.db2.gz CWKOOEZNWXFYSW-RUZDIDTESA-N 1 0 461.606 4.508 50 30 JJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000169616035 569868273 /nfs/dbraw/zinc/86/82/73/569868273.db2.gz XKWCTPCDMGHMSE-VZNHHXIYSA-N 1 0 450.579 4.647 50 30 JJEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679523 569869853 /nfs/dbraw/zinc/86/98/53/569869853.db2.gz MOIGOBBSAICLMG-IRLDBZIGSA-N 1 0 463.931 4.524 50 30 JJEARO C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894773 570039304 /nfs/dbraw/zinc/03/93/04/570039304.db2.gz FAGWXHRYXJSUFW-ZRJLEYOISA-N 1 0 450.579 4.567 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245279141 570061288 /nfs/dbraw/zinc/06/12/88/570061288.db2.gz FFLUEWPFTMCFEA-XUZZJYLKSA-N 1 0 456.652 4.600 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009275609 124080096 /nfs/dbraw/zinc/08/00/96/124080096.db2.gz OCXRPRYTEYRFAB-NXLSWJSLSA-N 1 0 492.572 4.604 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009275716 124080919 /nfs/dbraw/zinc/08/09/19/124080919.db2.gz FXLAVGZZDAYOPP-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1OC ZINC000012864078 195160778 /nfs/dbraw/zinc/16/07/78/195160778.db2.gz OIAIVSIIVUZNCT-ZRKZBGBHSA-N 1 0 495.616 4.826 50 30 biogenic JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000102583387 130216817 /nfs/dbraw/zinc/21/68/17/130216817.db2.gz ORGBBNDBZYXYBZ-HOGKFDNTSA-N 1 0 474.960 4.640 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1 ZINC000102705158 130250623 /nfs/dbraw/zinc/25/06/23/130250623.db2.gz MKWFMWDHKSFRCG-SBXHHDGASA-N 1 0 450.579 4.546 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102705472 130251133 /nfs/dbraw/zinc/25/11/33/130251133.db2.gz DECCJMDISWTDJQ-CZNAVJSXSA-N 1 0 494.632 4.802 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000102715490 130261620 /nfs/dbraw/zinc/26/16/20/130261620.db2.gz FDMVKZRIJKTVHE-CJJGVWJISA-N 1 0 488.559 4.696 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 ZINC000102856484 130326382 /nfs/dbraw/zinc/32/63/82/130326382.db2.gz YWKYWTCSTXHASB-CJJGVWJISA-N 1 0 486.616 4.678 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 ZINC000102856479 130326405 /nfs/dbraw/zinc/32/64/05/130326405.db2.gz YWKYWTCSTXHASB-CZNAVJSXSA-N 1 0 486.616 4.678 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102876361 130348133 /nfs/dbraw/zinc/34/81/33/130348133.db2.gz NUJFSZIOAZGBQK-ZHHPLPSFSA-N 1 0 470.997 4.811 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3)cc2)c1 ZINC000102890218 130371516 /nfs/dbraw/zinc/37/15/16/130371516.db2.gz BWZUWHNZXDGMPM-CJJGVWJISA-N 1 0 470.569 4.557 50 30 JJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCCOC)CC1 ZINC000012041951 518642467 /nfs/dbraw/zinc/64/24/67/518642467.db2.gz MICIKLJPOPECBG-QPVYNBJUSA-N 1 0 466.666 4.935 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309097 518712737 /nfs/dbraw/zinc/71/27/37/518712737.db2.gz ZEQJYFRUYXYQIP-RCZVLFRGSA-N 1 0 470.679 4.846 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304645 518986455 /nfs/dbraw/zinc/98/64/55/518986455.db2.gz BDBZPQJKJQVJHJ-DEOSSOPVSA-N 1 0 477.605 4.757 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207107 518995159 /nfs/dbraw/zinc/99/51/59/518995159.db2.gz SJFLMTWBFWZOGW-OAQYLSRUSA-N 1 0 481.662 4.967 50 30 JJEARO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1ccc(Cl)cc1)CC2 ZINC000012039945 518999245 /nfs/dbraw/zinc/99/92/45/518999245.db2.gz AVFIMILVUHHYNC-RPBOFIJWSA-N 1 0 471.066 4.979 50 30 JJEARO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](C/C(C)=C/c1ccco1)CC2 ZINC000014879506 518999994 /nfs/dbraw/zinc/99/99/94/518999994.db2.gz ZVDZXDWPUUYWRR-WTFCABQNSA-N 1 0 466.647 4.822 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000009271651 519011655 /nfs/dbraw/zinc/01/16/55/519011655.db2.gz RKXACKPWIQURTR-CZNAVJSXSA-N 1 0 490.600 4.580 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024116226 519047392 /nfs/dbraw/zinc/04/73/92/519047392.db2.gz YBXSVTHRQVYWGX-SANMLTNESA-N 1 0 490.600 4.655 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036308839 519298887 /nfs/dbraw/zinc/29/88/87/519298887.db2.gz TYXNDIQYGIEFHO-WNCULLNHSA-N 1 0 465.569 4.937 50 30 JJEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012218703 519330631 /nfs/dbraw/zinc/33/06/31/519330631.db2.gz KUAUFLOUYYCFQZ-DEOSSOPVSA-N 1 0 484.562 4.746 50 30 JJEARO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009374018 519675645 /nfs/dbraw/zinc/67/56/45/519675645.db2.gz ZXAGDKDKVOAOGN-SIBVEZHUSA-N 1 0 492.616 4.575 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020228669 520431544 /nfs/dbraw/zinc/43/15/44/520431544.db2.gz CZIPDANUNXYKTK-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009353080 520469759 /nfs/dbraw/zinc/46/97/59/520469759.db2.gz BXNJAYFBHRMSPD-NXLSWJSLSA-N 1 0 450.579 4.547 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000009271053 520649156 /nfs/dbraw/zinc/64/91/56/520649156.db2.gz STIWZNNOHSNDGP-HOGKFDNTSA-N 1 0 497.389 4.959 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1C ZINC000009237591 520858034 /nfs/dbraw/zinc/85/80/34/520858034.db2.gz UKGWMXHLRWKWIZ-JOCHJYFZSA-N 1 0 456.608 4.765 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000016729655 520873234 /nfs/dbraw/zinc/87/32/34/520873234.db2.gz UKKSFEUMKOZLNB-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccc2F)cc1 ZINC000016267856 520874229 /nfs/dbraw/zinc/87/42/29/520874229.db2.gz FGUHTMIRTVSHEF-HSZRJFAPSA-N 1 0 454.542 4.535 50 30 JJEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016735783 520909928 /nfs/dbraw/zinc/90/99/28/520909928.db2.gz HERSFEKWAUSWRQ-DEOSSOPVSA-N 1 0 450.579 4.704 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020394603 521235856 /nfs/dbraw/zinc/23/58/56/521235856.db2.gz HPWDBOFCCIAZOJ-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009070766 523371405 /nfs/dbraw/zinc/37/14/05/523371405.db2.gz OASFPMJWGDECQX-AYWGPLOBSA-N 1 0 470.997 4.845 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000009177977 525376898 /nfs/dbraw/zinc/37/68/98/525376898.db2.gz MQLQMCTXDAYLDF-SANMLTNESA-N 1 0 488.559 4.853 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020390446 525985874 /nfs/dbraw/zinc/98/58/74/525985874.db2.gz BWRMCNGDVHVURD-DEOSSOPVSA-N 1 0 450.579 4.560 50 30 JJEARO Cc1nn2c3ccccc3n(CC[NH+]3CCCCC3)c2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000009246722 526315497 /nfs/dbraw/zinc/31/54/97/526315497.db2.gz BMQYULFPSLMHGJ-SDNWHVSQSA-N 1 0 457.534 4.888 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102869774 534968577 /nfs/dbraw/zinc/96/85/77/534968577.db2.gz VRIXIOZNYZDTDX-JBCNATCCSA-N 1 0 477.388 4.764 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102859643 535284796 /nfs/dbraw/zinc/28/47/96/535284796.db2.gz MTGOSQBZTJWMJQ-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102644460 535373927 /nfs/dbraw/zinc/37/39/27/535373927.db2.gz CNHDSVWQPPIAJS-YJBPAFNHSA-N 1 0 462.590 4.507 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102486687 536562664 /nfs/dbraw/zinc/56/26/64/536562664.db2.gz XGTPSGYPRYRSNM-NXLSWJSLSA-N 1 0 464.606 4.675 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102873564 536563611 /nfs/dbraw/zinc/56/36/11/536563611.db2.gz XUGLOHGYJRKCBE-MRJHHRETSA-N 1 0 477.388 4.684 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102879075 536565524 /nfs/dbraw/zinc/56/55/24/536565524.db2.gz DIHYVADPYMNWRM-CZNAVJSXSA-N 1 0 486.568 4.779 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000008818097 554701522 /nfs/dbraw/zinc/70/15/22/554701522.db2.gz CKQHKAKZUVKLLU-XMMPIXPASA-N 1 0 476.598 4.775 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008987067 554849711 /nfs/dbraw/zinc/84/97/11/554849711.db2.gz ODUUEJQNVKJFTN-NPJIAGGLSA-N 1 0 480.605 4.634 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009007823 554861170 /nfs/dbraw/zinc/86/11/70/554861170.db2.gz WZYRZRDNGLJOCN-SANMLTNESA-N 1 0 492.616 4.960 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009007983 554861839 /nfs/dbraw/zinc/86/18/39/554861839.db2.gz XPSSUDOCOSMSOF-DEOSSOPVSA-N 1 0 488.632 4.779 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013550089 555491323 /nfs/dbraw/zinc/49/13/23/555491323.db2.gz LCCAUFHIQPOYDP-RUZDIDTESA-N 1 0 480.605 4.711 50 30 JJEARO CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[N@H+](C)CC3)cc1 ZINC000019889404 555529056 /nfs/dbraw/zinc/52/90/56/555529056.db2.gz CPCCLKNBANTDOU-UHFFFAOYSA-N 1 0 462.600 4.603 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000019898532 555534085 /nfs/dbraw/zinc/53/40/85/555534085.db2.gz BSXWMQOTCKRXBL-FQEVSTJZSA-N 1 0 463.361 4.532 50 30 JJEARO N#Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000009850886 555553543 /nfs/dbraw/zinc/55/35/43/555553543.db2.gz OMADIKBTJZTOCA-UHFFFAOYSA-N 1 0 478.640 4.704 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000020064429 555624520 /nfs/dbraw/zinc/62/45/20/555624520.db2.gz CGXTUYPLOJOLAW-RUZDIDTESA-N 1 0 464.606 4.950 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000020100451 555633523 /nfs/dbraw/zinc/63/35/23/555633523.db2.gz HJFLDJACWFZCEB-HSZRJFAPSA-N 1 0 470.997 4.823 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020150067 555666093 /nfs/dbraw/zinc/66/60/93/555666093.db2.gz SCTRKXLZNFSKJM-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000020190775 555691699 /nfs/dbraw/zinc/69/16/99/555691699.db2.gz GOEZBGLQUDWNQA-NRFANRHFSA-N 1 0 471.395 4.678 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000020191116 555692415 /nfs/dbraw/zinc/69/24/15/555692415.db2.gz OTOMKXLEFHUVRC-HXUWFJFHSA-N 1 0 475.358 4.508 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020193534 555694899 /nfs/dbraw/zinc/69/48/99/555694899.db2.gz JYTGYOVZDFLFGW-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 ZINC000020219193 555713432 /nfs/dbraw/zinc/71/34/32/555713432.db2.gz VOXWGOWWIFVVKI-QFIPXVFZSA-N 1 0 466.509 4.501 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219449 555714334 /nfs/dbraw/zinc/71/43/34/555714334.db2.gz IWHIWQYAIIEKID-VWLOTQADSA-N 1 0 478.589 4.569 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc(Cl)c1 ZINC000020219782 555715834 /nfs/dbraw/zinc/71/58/34/555715834.db2.gz UJSVZILUJSGMAE-HSZRJFAPSA-N 1 0 480.996 4.606 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000020227596 555718051 /nfs/dbraw/zinc/71/80/51/555718051.db2.gz JZNVXMIKPPDBLB-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020227668 555718075 /nfs/dbraw/zinc/71/80/75/555718075.db2.gz DVPDCNRKVSRORH-QHCPKHFHSA-N 1 0 454.567 4.685 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020228672 555719007 /nfs/dbraw/zinc/71/90/07/555719007.db2.gz CZIPDANUNXYKTK-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020228438 555719097 /nfs/dbraw/zinc/71/90/97/555719097.db2.gz XLDHSPAZKIATTG-XMMPIXPASA-N 1 0 450.579 4.784 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020228922 555719438 /nfs/dbraw/zinc/71/94/38/555719438.db2.gz WSAHJKSMBZSAEN-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020230427 555721045 /nfs/dbraw/zinc/72/10/45/555721045.db2.gz ORCRJFKOACPQNM-DEOSSOPVSA-N 1 0 450.579 4.704 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020264007 555746207 /nfs/dbraw/zinc/74/62/07/555746207.db2.gz NRXLSKGEKHLETB-JOCHJYFZSA-N 1 0 470.997 4.786 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020263651 555746226 /nfs/dbraw/zinc/74/62/26/555746226.db2.gz OPQBKMWUMMSEDZ-RUZDIDTESA-N 1 0 498.595 4.933 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265120 555747219 /nfs/dbraw/zinc/74/72/19/555747219.db2.gz RCWYNSHGUTXOFY-XMMPIXPASA-N 1 0 464.606 4.913 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265117 555747302 /nfs/dbraw/zinc/74/73/02/555747302.db2.gz RCWYNSHGUTXOFY-DEOSSOPVSA-N 1 0 464.606 4.913 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)cc1 ZINC000020289617 555760906 /nfs/dbraw/zinc/76/09/06/555760906.db2.gz NBTOYRDPRDIEGR-KBMIEXCESA-N 1 0 462.590 4.629 50 30 JJEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020329321 555775149 /nfs/dbraw/zinc/77/51/49/555775149.db2.gz YECJJZUPNYCYSZ-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000024080691 556118963 /nfs/dbraw/zinc/11/89/63/556118963.db2.gz RPJPMZOMQGGYTE-DEOSSOPVSA-N 1 0 450.579 4.622 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024081251 556120199 /nfs/dbraw/zinc/12/01/99/556120199.db2.gz RHKFORNIPNXYRY-AREMUKBSSA-N 1 0 490.600 4.655 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024081353 556120399 /nfs/dbraw/zinc/12/03/99/556120399.db2.gz VWLHTCFRIJHAEN-SANMLTNESA-N 1 0 492.616 4.879 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081456 556120601 /nfs/dbraw/zinc/12/06/01/556120601.db2.gz DNPFRQNGCGZUBR-VWLOTQADSA-N 1 0 462.590 4.823 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000024081465 556120674 /nfs/dbraw/zinc/12/06/74/556120674.db2.gz REPVUEONNBETFO-HSZRJFAPSA-N 1 0 468.981 4.743 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024303408 556128789 /nfs/dbraw/zinc/12/87/89/556128789.db2.gz JADSTUOCKPFTMW-DEOSSOPVSA-N 1 0 450.579 4.657 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024303466 556128876 /nfs/dbraw/zinc/12/88/76/556128876.db2.gz HHOWEKLPTIKGID-DEOSSOPVSA-N 1 0 464.606 4.831 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(OCC)c2)cc1 ZINC000016734456 556155705 /nfs/dbraw/zinc/15/57/05/556155705.db2.gz DSVFTLLJUCRNEN-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO Cc1cc(S[C@@H](C)C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000032904872 556530500 /nfs/dbraw/zinc/53/05/00/556530500.db2.gz JNFRDHNLMJACCA-MBSDFSHPSA-N 1 0 457.603 4.567 50 30 JJEARO Cc1cc(S[C@@H](C)C(=O)NC[C@H](c2ccccc2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000032904870 556530540 /nfs/dbraw/zinc/53/05/40/556530540.db2.gz JNFRDHNLMJACCA-FDDCHVKYSA-N 1 0 457.603 4.567 50 30 JJEARO NC1=C(c2nc(-c3cccc(Cl)c3)cs2)C(=O)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000034769946 569659030 /nfs/dbraw/zinc/65/90/30/569659030.db2.gz JMBGJYKDZOKGJS-UHFFFAOYSA-N 1 0 465.022 4.640 50 30 JJEARO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](NS(=O)(=O)c1cccc2cccnc21)c1ccnc2ccccc21 ZINC000096029571 569732121 /nfs/dbraw/zinc/73/21/21/569732121.db2.gz RNPQJTUCXSVJMB-YTVPYFAMSA-N 1 0 484.625 4.699 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316117 569762036 /nfs/dbraw/zinc/76/20/36/569762036.db2.gz GLTFYPBNXCRRGW-JOCHJYFZSA-N 1 0 483.559 4.626 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316535 569763261 /nfs/dbraw/zinc/76/32/61/569763261.db2.gz XKHGZIVDRYQHMJ-XMMPIXPASA-N 1 0 477.580 4.589 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340046 569763541 /nfs/dbraw/zinc/76/35/41/569763541.db2.gz DUYVJGWHVIPOEX-AREMUKBSSA-N 1 0 486.660 4.638 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2C)CC1 ZINC000036340148 569763630 /nfs/dbraw/zinc/76/36/30/569763630.db2.gz BMVDAZXQXHPAEA-AREMUKBSSA-N 1 0 456.634 4.800 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cccc(C)c2)CC1 ZINC000036340576 569764003 /nfs/dbraw/zinc/76/40/03/569764003.db2.gz HFLJPONGQKTFAN-SANMLTNESA-N 1 0 456.634 4.800 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340840 569764009 /nfs/dbraw/zinc/76/40/09/569764009.db2.gz RIDAXTWIYYYFTI-XMMPIXPASA-N 1 0 474.624 4.885 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345845 569768490 /nfs/dbraw/zinc/76/84/90/569768490.db2.gz SOMRKJXVZZEPMM-VWLOTQADSA-N 1 0 461.606 4.750 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346834 569771039 /nfs/dbraw/zinc/77/10/39/569771039.db2.gz AOWSGOIJQJOASL-VWLOTQADSA-N 1 0 457.521 4.637 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101294090 569789954 /nfs/dbraw/zinc/78/99/54/569789954.db2.gz SWYRSGNVZXZKFV-CZNAVJSXSA-N 1 0 492.616 4.804 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000102169005 569810423 /nfs/dbraw/zinc/81/04/23/569810423.db2.gz OJAWETIVEKGKGR-NXLSWJSLSA-N 1 0 468.569 4.542 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102857323 569824536 /nfs/dbraw/zinc/82/45/36/569824536.db2.gz JSNDXZYJFZHJPK-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000102874521 569826109 /nfs/dbraw/zinc/82/61/09/569826109.db2.gz QVBQVCWPCRDOGD-MRJHHRETSA-N 1 0 477.388 4.684 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930716 569828038 /nfs/dbraw/zinc/82/80/38/569828038.db2.gz WGGWHZJWHDDERD-CZNAVJSXSA-N 1 0 478.633 4.966 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102931614 569828431 /nfs/dbraw/zinc/82/84/31/569828431.db2.gz NLRIHDSLOQCIHZ-AYWGPLOBSA-N 1 0 470.997 4.845 50 30 JJEARO CCN=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000103458495 569835128 /nfs/dbraw/zinc/83/51/28/569835128.db2.gz SMBRVSNUXPLGQK-INIZCTEOSA-N 1 0 466.788 4.765 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000105004296 569849622 /nfs/dbraw/zinc/84/96/22/569849622.db2.gz VPARBBWJDMNOEN-URXFXBBRSA-N 1 0 456.652 4.599 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105007494 569849967 /nfs/dbraw/zinc/84/99/67/569849967.db2.gz VDOUYLSVLOAYEW-RSXGOPAZSA-N 1 0 491.632 4.732 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000245281427 570062326 /nfs/dbraw/zinc/06/23/26/570062326.db2.gz ZEQJYFRUYXYQIP-WIOPSUGQSA-N 1 0 470.679 4.846 50 30 JJEARO CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165441 571760759 /nfs/dbraw/zinc/76/07/59/571760759.db2.gz GSEOJHIBPQRSNH-XZOQPEGZSA-O 1 0 467.652 4.996 50 30 endogenous,in-man JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009186739 124044483 /nfs/dbraw/zinc/04/44/83/124044483.db2.gz FUSDOGNPHLLHKY-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO N#CC[N+]1(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CCOCC1 ZINC000003168427 194233384 /nfs/dbraw/zinc/23/33/84/194233384.db2.gz BRESXMNCLYPEGR-UHFFFAOYSA-N 1 0 450.499 4.642 50 30 JJEARO O=C(C[n+]1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)cc1)c1ccccc1 ZINC000003191885 194236948 /nfs/dbraw/zinc/23/69/48/194236948.db2.gz ATZOLLPHHKAXBA-UHFFFAOYSA-O 1 0 451.531 4.781 50 30 JJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12 ZINC000012661803 195081329 /nfs/dbraw/zinc/08/13/29/195081329.db2.gz AYWGUJVWIMXXNN-BHVMCYSWSA-N 1 0 463.618 4.826 50 30 biogenic JJEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccccc3)c2C1 ZINC000020813975 195228875 /nfs/dbraw/zinc/22/88/75/195228875.db2.gz IRJLLTVOXRQAHR-UHFFFAOYSA-N 1 0 471.611 4.949 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000102496095 130150134 /nfs/dbraw/zinc/15/01/34/130150134.db2.gz LWNUQXNZJDRDSG-MRJHHRETSA-N 1 0 483.362 4.569 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1C ZINC000102502092 130155941 /nfs/dbraw/zinc/15/59/41/130155941.db2.gz LHANDJCABWBEHV-MOBKVPTQSA-N 1 0 456.608 4.609 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102505427 130159703 /nfs/dbraw/zinc/15/97/03/130159703.db2.gz VIURUCDQQGEMHQ-SBXHHDGASA-N 1 0 468.569 4.686 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccs2)cc1Cl ZINC000102511881 130165999 /nfs/dbraw/zinc/16/59/99/130165999.db2.gz PCJOVSYFDUZKBN-MRJHHRETSA-N 1 0 477.026 4.954 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102541517 130197350 /nfs/dbraw/zinc/19/73/50/130197350.db2.gz UIYWJSHQHUTNCS-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 ZINC000102703471 130249038 /nfs/dbraw/zinc/24/90/38/130249038.db2.gz BPKZTSXFYURBBF-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 ZINC000102706880 130252970 /nfs/dbraw/zinc/25/29/70/130252970.db2.gz LPOHYGWUMYXIDK-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000102710052 130256243 /nfs/dbraw/zinc/25/62/43/130256243.db2.gz RLQWZDUTZXWWER-AYWGPLOBSA-N 1 0 470.997 4.809 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3F)cc2)c1 ZINC000102734947 130279273 /nfs/dbraw/zinc/27/92/73/130279273.db2.gz SGFLWGQMDSFOCR-CZNAVJSXSA-N 1 0 488.559 4.696 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3F)cc2)c1 ZINC000102734950 130279299 /nfs/dbraw/zinc/27/92/99/130279299.db2.gz SGFLWGQMDSFOCR-CJJGVWJISA-N 1 0 488.559 4.696 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102857676 130327179 /nfs/dbraw/zinc/32/71/79/130327179.db2.gz RROVNPCCQZUODK-MOBKVPTQSA-N 1 0 456.970 4.501 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301847 518302150 /nfs/dbraw/zinc/30/21/50/518302150.db2.gz AHKCZMVYUYQFOW-DEOSSOPVSA-N 1 0 480.008 4.849 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303721 518302638 /nfs/dbraw/zinc/30/26/38/518302638.db2.gz JVBHIMSOHQSORS-QHCPKHFHSA-N 1 0 467.997 4.848 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301849 518310028 /nfs/dbraw/zinc/31/00/28/518310028.db2.gz AHKCZMVYUYQFOW-XMMPIXPASA-N 1 0 480.008 4.849 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000036309542 518712626 /nfs/dbraw/zinc/71/26/26/518712626.db2.gz DRYQRDKAMSGNRH-QPPBQGQZSA-N 1 0 456.652 4.599 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309147 518712916 /nfs/dbraw/zinc/71/29/16/518712916.db2.gz FFLUEWPFTMCFEA-QPPBQGQZSA-N 1 0 456.652 4.600 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307445 518714827 /nfs/dbraw/zinc/71/48/27/518714827.db2.gz QILXFJBPCFVEQM-JOCHJYFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307212 518983974 /nfs/dbraw/zinc/98/39/74/518983974.db2.gz YKDXZRLKCJDBKR-QFIPXVFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306890 518986531 /nfs/dbraw/zinc/98/65/31/518986531.db2.gz IYOSBZJJOUEPTK-QFIPXVFZSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305660 518987322 /nfs/dbraw/zinc/98/73/22/518987322.db2.gz FAONWJNMXDKQCX-QHCPKHFHSA-N 1 0 477.605 4.664 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306601 518993425 /nfs/dbraw/zinc/99/34/25/518993425.db2.gz DFSULHNOKAUZHV-XMMPIXPASA-N 1 0 461.606 4.963 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000016735704 519059704 /nfs/dbraw/zinc/05/97/04/519059704.db2.gz KUDWEVNDOPYNRH-AREMUKBSSA-N 1 0 492.616 4.960 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009460761 519778529 /nfs/dbraw/zinc/77/85/29/519778529.db2.gz WSKIAMAXQNXAGW-OAQYLSRUSA-N 1 0 477.388 4.921 50 30 JJEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020444183 520258118 /nfs/dbraw/zinc/25/81/18/520258118.db2.gz KFRJCXCZJYNPMZ-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009329054 520258700 /nfs/dbraw/zinc/25/87/00/520258700.db2.gz HYNKXEUWXFFNCU-ONLXDWTESA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000022275876 520329363 /nfs/dbraw/zinc/32/93/63/520329363.db2.gz GQGXFVBCPGPDBK-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccn1 ZINC000025183077 520493931 /nfs/dbraw/zinc/49/39/31/520493931.db2.gz GCHAOLAPUVDDIZ-RUZDIDTESA-N 1 0 479.621 4.961 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1 ZINC000008837001 520596617 /nfs/dbraw/zinc/59/66/17/520596617.db2.gz IBJOILKZJPLLRE-NXLSWJSLSA-N 1 0 492.572 4.604 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009067551 520598596 /nfs/dbraw/zinc/59/85/96/520598596.db2.gz FWNGIXMSSPAEOU-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 ZINC000009046114 520600165 /nfs/dbraw/zinc/60/01/65/520600165.db2.gz RMNLBSRBEOMUQN-LFVOPCPISA-N 1 0 462.015 4.567 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 ZINC000020461386 520601192 /nfs/dbraw/zinc/60/11/92/520601192.db2.gz ADNLUXSBGCRWQX-QHCPKHFHSA-N 1 0 480.536 4.891 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 ZINC000020149783 520601237 /nfs/dbraw/zinc/60/12/37/520601237.db2.gz NHESSMQDTBHMDN-DEOSSOPVSA-N 1 0 462.546 4.752 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020227670 520601301 /nfs/dbraw/zinc/60/13/01/520601301.db2.gz DVPDCNRKVSRORH-HSZRJFAPSA-N 1 0 454.567 4.685 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 ZINC000009360300 520651850 /nfs/dbraw/zinc/65/18/50/520651850.db2.gz DFHSXNBEGWPJQN-MOBKVPTQSA-N 1 0 456.608 4.546 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009302134 520653608 /nfs/dbraw/zinc/65/36/08/520653608.db2.gz OMTDHDRSTNVAAN-MRJHHRETSA-N 1 0 469.651 4.821 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009334023 520842309 /nfs/dbraw/zinc/84/23/09/520842309.db2.gz QLEOQZUPNUGAEB-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009333880 520843659 /nfs/dbraw/zinc/84/36/59/520843659.db2.gz FAPQFYOYRNIYRD-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1C ZINC000016700544 520860271 /nfs/dbraw/zinc/86/02/71/520860271.db2.gz PVZOIBVNALUVMA-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000016733419 520875033 /nfs/dbraw/zinc/87/50/33/520875033.db2.gz KWXJNMHTVGJUDA-JOCHJYFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009275608 521234007 /nfs/dbraw/zinc/23/40/07/521234007.db2.gz OCXRPRYTEYRFAB-SBXHHDGASA-N 1 0 492.572 4.604 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009232925 521234213 /nfs/dbraw/zinc/23/42/13/521234213.db2.gz JKOBUOXPMMFOBM-NPJIAGGLSA-N 1 0 480.605 4.556 50 30 JJEARO COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1OC ZINC000033248420 523547012 /nfs/dbraw/zinc/54/70/12/523547012.db2.gz USVHPNWTMYAFGW-BLSBEMRDSA-N 1 0 462.590 4.792 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020533540 524033462 /nfs/dbraw/zinc/03/34/62/524033462.db2.gz VURXWRXSKLJZQE-XMMPIXPASA-N 1 0 450.579 4.566 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009361129 524052148 /nfs/dbraw/zinc/05/21/48/524052148.db2.gz JUPNVIWQWJEGIX-IUKMQXEJSA-N 1 0 464.606 4.657 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 ZINC000020391184 524054876 /nfs/dbraw/zinc/05/48/76/524054876.db2.gz VZAIZYYHPVRWKM-AREMUKBSSA-N 1 0 488.559 4.935 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 ZINC000009275702 525553395 /nfs/dbraw/zinc/55/33/95/525553395.db2.gz WFUYDOOUYCYNIP-AREMUKBSSA-N 1 0 486.616 4.834 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102869771 534968494 /nfs/dbraw/zinc/96/84/94/534968494.db2.gz VRIXIOZNYZDTDX-MRJHHRETSA-N 1 0 477.388 4.764 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102502168 535284344 /nfs/dbraw/zinc/28/43/44/535284344.db2.gz ODNXHUABOKUXLZ-NXLSWJSLSA-N 1 0 450.579 4.547 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102545352 535508888 /nfs/dbraw/zinc/50/88/88/535508888.db2.gz BZGVTRNEDBCDHP-CZNAVJSXSA-N 1 0 492.616 4.735 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009007964 554861879 /nfs/dbraw/zinc/86/18/79/554861879.db2.gz UBQKXWBDNZZFKE-XMMPIXPASA-N 1 0 450.579 4.739 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013596098 555529072 /nfs/dbraw/zinc/52/90/72/555529072.db2.gz DJNVOLHBJXCJKT-VWLOTQADSA-N 1 0 464.606 4.868 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000019938864 555557227 /nfs/dbraw/zinc/55/72/27/555557227.db2.gz HFENBBNLUQXAEM-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020102736 555634959 /nfs/dbraw/zinc/63/49/59/555634959.db2.gz SCXMSYNMWWNRED-VWLOTQADSA-N 1 0 464.606 4.732 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccncc1 ZINC000020130458 555655814 /nfs/dbraw/zinc/65/58/14/555655814.db2.gz QPSIDQIBUZUDCN-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020135245 555659639 /nfs/dbraw/zinc/65/96/39/555659639.db2.gz IUNOJBNQCMHNKN-OAQYLSRUSA-N 1 0 475.372 4.698 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149805 555665401 /nfs/dbraw/zinc/66/54/01/555665401.db2.gz GTKXFWKMEQHQMU-HSZRJFAPSA-N 1 0 477.517 4.651 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020190186 555691438 /nfs/dbraw/zinc/69/14/38/555691438.db2.gz JCSJDBMSAQHNAC-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020193043 555693901 /nfs/dbraw/zinc/69/39/01/555693901.db2.gz XXPNQIIFLIZSPB-DEOSSOPVSA-N 1 0 460.530 4.528 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1 ZINC000020219402 555714114 /nfs/dbraw/zinc/71/41/14/555714114.db2.gz GFOUZLKORQZRMU-NRFANRHFSA-N 1 0 468.575 4.813 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219535 555714769 /nfs/dbraw/zinc/71/47/69/555714769.db2.gz KPMHUXVLCIEREN-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(Cl)cc1 ZINC000020219771 555715864 /nfs/dbraw/zinc/71/58/64/555715864.db2.gz CYWOVANAICWCCY-QHCPKHFHSA-N 1 0 480.996 4.606 50 30 JJEARO C(#CCN1CC[NH+](Cc2ccccc2)CC1)COCCOC(c1ccccc1)c1ccccc1 ZINC000020228878 555719507 /nfs/dbraw/zinc/71/95/07/555719507.db2.gz GVOXZFBLDSJOPM-UHFFFAOYSA-N 1 0 454.614 4.630 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020231681 555721664 /nfs/dbraw/zinc/72/16/64/555721664.db2.gz GREQBJSVISQCNC-DEOSSOPVSA-N 1 0 450.579 4.702 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020233517 555724548 /nfs/dbraw/zinc/72/45/48/555724548.db2.gz CBPHYXUSMDJRCQ-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020266915 555748380 /nfs/dbraw/zinc/74/83/80/555748380.db2.gz RGHKQKGMZCKCEH-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280644 555751474 /nfs/dbraw/zinc/75/14/74/555751474.db2.gz QZJQIFAXCQPRAN-XMMPIXPASA-N 1 0 484.568 4.543 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024081070 556119791 /nfs/dbraw/zinc/11/97/91/556119791.db2.gz UJCNVSFCNCFOOG-VWLOTQADSA-N 1 0 462.590 4.823 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)c(C)c1 ZINC000024081148 556119828 /nfs/dbraw/zinc/11/98/28/556119828.db2.gz KLOZKTBPZIZFGG-DEOSSOPVSA-N 1 0 466.553 4.619 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081059 556119888 /nfs/dbraw/zinc/11/98/88/556119888.db2.gz WLIWZDDBLQTPCA-XMMPIXPASA-N 1 0 450.579 4.657 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024116143 556122421 /nfs/dbraw/zinc/12/24/21/556122421.db2.gz XQIKAFQWUBITAG-SANMLTNESA-N 1 0 491.632 4.546 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)ccc1OCC(C)C ZINC000016713870 556154900 /nfs/dbraw/zinc/15/49/00/556154900.db2.gz QUQFZTQMDSHSJK-XMMPIXPASA-N 1 0 468.569 4.699 50 30 JJEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016751269 556157451 /nfs/dbraw/zinc/15/74/51/556157451.db2.gz GVHABLLXNGGFCC-PPHZAIPVSA-N 1 0 498.579 4.942 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000019830628 556397644 /nfs/dbraw/zinc/39/76/44/556397644.db2.gz JSRYKILQIBYIRP-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000032776960 556492338 /nfs/dbraw/zinc/49/23/38/556492338.db2.gz LDLLODDEYSIMOR-UHFFFAOYSA-N 1 0 487.979 4.896 50 30 JJEARO Cc1cc(C)cc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000061899894 569609189 /nfs/dbraw/zinc/60/91/89/569609189.db2.gz CEHUSIMJNCJASZ-VWLOTQADSA-N 1 0 490.611 4.815 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316289 569762504 /nfs/dbraw/zinc/76/25/04/569762504.db2.gz RQMSSRYXCQMBLU-LADGPHEKSA-N 1 0 461.606 4.838 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316461 569763093 /nfs/dbraw/zinc/76/30/93/569763093.db2.gz PWCYFNYBZFIAAD-HSZRJFAPSA-N 1 0 479.596 4.835 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036342000 569765123 /nfs/dbraw/zinc/76/51/23/569765123.db2.gz CJUFGRZUZZHILO-QFIPXVFZSA-N 1 0 453.558 4.886 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345976 569768574 /nfs/dbraw/zinc/76/85/74/569768574.db2.gz YULSOLMYEJCQNV-HSZRJFAPSA-N 1 0 465.569 4.581 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346070 569768743 /nfs/dbraw/zinc/76/87/43/569768743.db2.gz PYBHEYCBYWYESP-JOCHJYFZSA-N 1 0 453.558 4.888 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346233 569769172 /nfs/dbraw/zinc/76/91/72/569769172.db2.gz HDJKWMXUXOCHHH-DEOSSOPVSA-N 1 0 465.569 4.581 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346190 569769346 /nfs/dbraw/zinc/76/93/46/569769346.db2.gz YCCMLHVSHHGWLB-DHLKQENFSA-N 1 0 461.606 4.893 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346833 569770959 /nfs/dbraw/zinc/77/09/59/569770959.db2.gz AOWSGOIJQJOASL-RUZDIDTESA-N 1 0 457.521 4.637 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102859640 569824837 /nfs/dbraw/zinc/82/48/37/569824837.db2.gz MTGOSQBZTJWMJQ-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102874036 569826162 /nfs/dbraw/zinc/82/61/62/569826162.db2.gz SUUSLQUEKRDVER-IUKMQXEJSA-N 1 0 498.595 4.777 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 ZINC000102928067 569826989 /nfs/dbraw/zinc/82/69/89/569826989.db2.gz VYQXWLQRPUGNEK-AYWGPLOBSA-N 1 0 480.536 4.734 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000102928736 569827285 /nfs/dbraw/zinc/82/72/85/569827285.db2.gz YBVKMFNNZSUTRT-JBCNATCCSA-N 1 0 477.388 4.684 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102930495 569828114 /nfs/dbraw/zinc/82/81/14/569828114.db2.gz GTWMKWGQRAZKMY-NXLSWJSLSA-N 1 0 462.546 4.595 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000009070982 124021894 /nfs/dbraw/zinc/02/18/94/124021894.db2.gz NAFQCHNHFIMMKH-CZNAVJSXSA-N 1 0 494.632 4.946 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000012614908 195054661 /nfs/dbraw/zinc/05/46/61/195054661.db2.gz SOPTUWBRFUVANA-LJQANCHMSA-N 1 0 451.325 4.663 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207106 128296051 /nfs/dbraw/zinc/29/60/51/128296051.db2.gz SJFLMTWBFWZOGW-NRFANRHFSA-N 1 0 481.662 4.967 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1C ZINC000102502098 130155904 /nfs/dbraw/zinc/15/59/04/130155904.db2.gz LHANDJCABWBEHV-HOGKFDNTSA-N 1 0 456.608 4.609 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1 ZINC000102522591 130174917 /nfs/dbraw/zinc/17/49/17/130174917.db2.gz SIGNWCLYCQVWLN-JBCNATCCSA-N 1 0 455.624 4.647 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102648412 130230564 /nfs/dbraw/zinc/23/05/64/130230564.db2.gz FLQMPLTZZOWLRH-KXCNXCNDSA-N 1 0 476.617 4.726 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102692471 130239713 /nfs/dbraw/zinc/23/97/13/130239713.db2.gz NHUQNSNPKYOXOL-UUALVTFQSA-N 1 0 484.596 4.866 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102734862 130279361 /nfs/dbraw/zinc/27/93/61/130279361.db2.gz CMJVSXOALHJJDR-IUKMQXEJSA-N 1 0 480.605 4.554 50 30 JJEARO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C)c12 ZINC000009410132 518611010 /nfs/dbraw/zinc/61/10/10/518611010.db2.gz FUWDSOAMBDOVEK-UHFFFAOYSA-N 1 0 474.601 4.688 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C ZINC000036306785 518987070 /nfs/dbraw/zinc/98/70/70/518987070.db2.gz WZAXNWUDWWHSCD-NRFANRHFSA-N 1 0 453.558 4.792 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304976 518991442 /nfs/dbraw/zinc/99/14/42/518991442.db2.gz KBUMYTIKEAMMFK-OAQYLSRUSA-N 1 0 486.012 4.545 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009301871 519047437 /nfs/dbraw/zinc/04/74/37/519047437.db2.gz NMDPCKWGVVTQBD-IUKMQXEJSA-N 1 0 462.590 4.713 50 30 JJEARO C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016741940 519050353 /nfs/dbraw/zinc/05/03/53/519050353.db2.gz YLYPIZDQTOTDAF-SANMLTNESA-N 1 0 490.600 4.870 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009175912 519057742 /nfs/dbraw/zinc/05/77/42/519057742.db2.gz AJXMIKUTLNDOBK-SBXHHDGASA-N 1 0 466.553 4.544 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036308717 519297615 /nfs/dbraw/zinc/29/76/15/519297615.db2.gz NUZYSQVROPZGFH-NEKDWFFYSA-N 1 0 477.605 4.900 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000036310293 519298383 /nfs/dbraw/zinc/29/83/83/519298383.db2.gz PBEBVHTWVVKQFJ-WNCULLNHSA-N 1 0 468.663 4.519 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036310301 519298834 /nfs/dbraw/zinc/29/88/34/519298834.db2.gz VIZBSGBYERJYNW-RPLLCQBOSA-N 1 0 470.679 4.846 50 30 JJEARO CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000012197374 519341694 /nfs/dbraw/zinc/34/16/94/519341694.db2.gz GMEYJSGAXBCMAE-SSEXGKCCSA-N 1 0 483.587 4.748 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1F ZINC000009089447 519778569 /nfs/dbraw/zinc/77/85/69/519778569.db2.gz XXKPOICUAPDULM-QFIPXVFZSA-N 1 0 474.960 4.796 50 30 JJEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020444194 520257769 /nfs/dbraw/zinc/25/77/69/520257769.db2.gz KFRJCXCZJYNPMZ-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000022275997 520328540 /nfs/dbraw/zinc/32/85/40/520328540.db2.gz QMCSZGBZMPGZLV-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009270542 520419125 /nfs/dbraw/zinc/41/91/25/520419125.db2.gz XPJFHNJSSRMWJL-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263874 520421677 /nfs/dbraw/zinc/42/16/77/520421677.db2.gz KQIPNCSVKSZNJJ-HSZRJFAPSA-N 1 0 486.634 4.856 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020265480 520423135 /nfs/dbraw/zinc/42/31/35/520423135.db2.gz YGYVFJQPYURQEB-XMMPIXPASA-N 1 0 484.568 4.543 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009178572 520464255 /nfs/dbraw/zinc/46/42/55/520464255.db2.gz NJZIWJFQLLHUNG-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009334185 520464309 /nfs/dbraw/zinc/46/43/09/520464309.db2.gz BXNJAYFBHRMSPD-SBXHHDGASA-N 1 0 450.579 4.547 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 ZINC000009122132 520598431 /nfs/dbraw/zinc/59/84/31/520598431.db2.gz QURUPNXMJNOKLX-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1 ZINC000009274318 520598905 /nfs/dbraw/zinc/59/89/05/520598905.db2.gz AIXHKUJUVRRGTG-ZHHPLPSFSA-N 1 0 470.997 4.811 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 ZINC000009301966 520598929 /nfs/dbraw/zinc/59/89/29/520598929.db2.gz RIVKQTBPMLYGPD-SBXHHDGASA-N 1 0 476.573 4.903 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)o1 ZINC000020219384 520599963 /nfs/dbraw/zinc/59/99/63/520599963.db2.gz XQCONORIINJJRG-QFIPXVFZSA-N 1 0 466.534 4.653 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000020266833 520602311 /nfs/dbraw/zinc/60/23/11/520602311.db2.gz FOHHVQKXOXVLLL-BXKMTCNYSA-N 1 0 483.008 4.974 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000020395027 520660385 /nfs/dbraw/zinc/66/03/85/520660385.db2.gz RHRHUSPQKALZDX-AREMUKBSSA-N 1 0 485.584 4.581 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009123392 520843375 /nfs/dbraw/zinc/84/33/75/520843375.db2.gz UWFBHUKTAQTTOL-IUKMQXEJSA-N 1 0 464.606 4.972 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000021486976 520873519 /nfs/dbraw/zinc/87/35/19/520873519.db2.gz PWYWKWXAPXVGAB-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020329683 521239843 /nfs/dbraw/zinc/23/98/43/521239843.db2.gz QDKIGVUCBLLYAY-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009008565 521579968 /nfs/dbraw/zinc/57/99/68/521579968.db2.gz PNZLZZJDOVMCJM-CJJGVWJISA-N 1 0 494.632 4.802 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](CC)CC ZINC000009359554 521590577 /nfs/dbraw/zinc/59/05/77/521590577.db2.gz RGPIPJYVBKSFSQ-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009361125 524033440 /nfs/dbraw/zinc/03/34/40/524033440.db2.gz JUPNVIWQWJEGIX-NPJIAGGLSA-N 1 0 464.606 4.657 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 ZINC000009328906 524053956 /nfs/dbraw/zinc/05/39/56/524053956.db2.gz GHMTURSMRXSRMZ-CJJGVWJISA-N 1 0 470.569 4.639 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016212948 524055729 /nfs/dbraw/zinc/05/57/29/524055729.db2.gz GMGWGYOFQYCLGN-DEOSSOPVSA-N 1 0 476.598 4.857 50 30 JJEARO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1 ZINC000009354288 525173577 /nfs/dbraw/zinc/17/35/77/525173577.db2.gz JTORLWVMONVVHK-VWLOTQADSA-N 1 0 474.557 4.697 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102556759 534968181 /nfs/dbraw/zinc/96/81/81/534968181.db2.gz PQDHXZXQVQLYCO-NXLSWJSLSA-N 1 0 464.606 4.755 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102528821 535416693 /nfs/dbraw/zinc/41/66/93/535416693.db2.gz CYTQMRAERMUJIA-NPJIAGGLSA-N 1 0 498.595 4.777 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccs1 ZINC000102858225 535507901 /nfs/dbraw/zinc/50/79/01/535507901.db2.gz NDPNAGNVNVKXLY-YDJIHCHBSA-N 1 0 462.999 4.564 50 30 JJEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccccc2)cc1OC ZINC000001836163 553993602 /nfs/dbraw/zinc/99/36/02/553993602.db2.gz XLTCCXQHRKCCTD-UHFFFAOYSA-N 1 0 458.534 4.635 50 30 biogenic JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000008838001 554739352 /nfs/dbraw/zinc/73/93/52/554739352.db2.gz LWNUQXNZJDRDSG-JBCNATCCSA-N 1 0 483.362 4.569 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008899886 554791440 /nfs/dbraw/zinc/79/14/40/554791440.db2.gz LTQGIKPUIXDDMI-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1 ZINC000008918137 554814184 /nfs/dbraw/zinc/81/41/84/554814184.db2.gz ZBOSXLVPZSYSOY-UZWNBTEPSA-N 1 0 465.590 4.817 50 30 biogenic JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008987071 554849752 /nfs/dbraw/zinc/84/97/52/554849752.db2.gz ODUUEJQNVKJFTN-IUKMQXEJSA-N 1 0 480.605 4.634 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009007569 554860563 /nfs/dbraw/zinc/86/05/63/554860563.db2.gz CWNGFWBRAHCGPT-ZHHPLPSFSA-N 1 0 452.570 4.887 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccs3)cc2)c1 ZINC000013552519 555492770 /nfs/dbraw/zinc/49/27/70/555492770.db2.gz NWCSXYYMTOVNIO-XMMPIXPASA-N 1 0 476.598 4.775 50 30 JJEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(-c3ccsc3)c2C1 ZINC000019852700 555511906 /nfs/dbraw/zinc/51/19/06/555511906.db2.gz XNQQEFOUAKETTC-UHFFFAOYSA-N 1 0 491.667 4.822 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000019938866 555557267 /nfs/dbraw/zinc/55/72/67/555557267.db2.gz HFENBBNLUQXAEM-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000020129856 555655505 /nfs/dbraw/zinc/65/55/05/555655505.db2.gz VHTKJIGJHIXVIV-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020133099 555657371 /nfs/dbraw/zinc/65/73/71/555657371.db2.gz YQEREOMQOKTBOH-IBGZPJMESA-N 1 0 462.015 4.724 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC ZINC000020132770 555657385 /nfs/dbraw/zinc/65/73/85/555657385.db2.gz OMBRXNLLPINOCJ-DEOSSOPVSA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 ZINC000020133102 555657520 /nfs/dbraw/zinc/65/75/20/555657520.db2.gz YQEREOMQOKTBOH-LJQANCHMSA-N 1 0 462.015 4.724 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 ZINC000020134093 555658449 /nfs/dbraw/zinc/65/84/49/555658449.db2.gz CXTOYVPKOWGQJG-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC ZINC000020135282 555659985 /nfs/dbraw/zinc/65/99/85/555659985.db2.gz GHIJKSUAISIUHB-RUZDIDTESA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 ZINC000020149784 555665407 /nfs/dbraw/zinc/66/54/07/555665407.db2.gz NHESSMQDTBHMDN-XMMPIXPASA-N 1 0 462.546 4.752 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020149995 555665732 /nfs/dbraw/zinc/66/57/32/555665732.db2.gz SBKLYQKWJWQKNO-VWLOTQADSA-N 1 0 492.572 4.760 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219450 555714315 /nfs/dbraw/zinc/71/43/15/555714315.db2.gz IWHIWQYAIIEKID-RUZDIDTESA-N 1 0 478.589 4.569 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219445 555714482 /nfs/dbraw/zinc/71/44/82/555714482.db2.gz LJTXMUZCGFRPHN-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229191 555719776 /nfs/dbraw/zinc/71/97/76/555719776.db2.gz HSHGDMDBJOENDD-DEOSSOPVSA-N 1 0 466.553 4.701 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)o1 ZINC000020230695 555721102 /nfs/dbraw/zinc/72/11/02/555721102.db2.gz FSCXWDRKAWHEPD-NRFANRHFSA-N 1 0 460.958 4.560 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020230802 555721115 /nfs/dbraw/zinc/72/11/15/555721115.db2.gz IYLCMLUWGWYPNE-RUZDIDTESA-N 1 0 462.590 4.905 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020234384 555726196 /nfs/dbraw/zinc/72/61/96/555726196.db2.gz SUDQGBZHMPNUSZ-XMMPIXPASA-N 1 0 468.569 4.925 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020263425 555745903 /nfs/dbraw/zinc/74/59/03/555745903.db2.gz GUVDXRHLTQTBMA-JOCHJYFZSA-N 1 0 456.970 4.612 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263871 555746101 /nfs/dbraw/zinc/74/61/01/555746101.db2.gz KQIPNCSVKSZNJJ-QHCPKHFHSA-N 1 0 486.634 4.856 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020265477 555747740 /nfs/dbraw/zinc/74/77/40/555747740.db2.gz YGYVFJQPYURQEB-DEOSSOPVSA-N 1 0 484.568 4.543 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280640 555751511 /nfs/dbraw/zinc/75/15/11/555751511.db2.gz QZJQIFAXCQPRAN-DEOSSOPVSA-N 1 0 484.568 4.543 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081062 556119774 /nfs/dbraw/zinc/11/97/74/556119774.db2.gz WLIWZDDBLQTPCA-DEOSSOPVSA-N 1 0 450.579 4.657 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024081232 556120336 /nfs/dbraw/zinc/12/03/36/556120336.db2.gz UPAOTSBZQJPFHJ-AREMUKBSSA-N 1 0 493.648 4.770 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000024115939 556122207 /nfs/dbraw/zinc/12/22/07/556122207.db2.gz BOVVQBPGHRAMGX-XMMPIXPASA-N 1 0 466.553 4.619 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334123 556129624 /nfs/dbraw/zinc/12/96/24/556129624.db2.gz HGVJRBWHIHRALK-AREMUKBSSA-N 1 0 491.632 4.546 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1C1=CC=C(C(C)(C)C)CC1 ZINC000016750481 556156777 /nfs/dbraw/zinc/15/67/77/556156777.db2.gz OHJBDEMSERZSQD-VWLOTQADSA-N 1 0 494.632 4.698 50 30 JJEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)c1cc(C)n(Cc2ccccc2)c1C ZINC000032777096 556492424 /nfs/dbraw/zinc/49/24/24/556492424.db2.gz NIZTYXRLXVFQLB-UHFFFAOYSA-N 1 0 477.678 4.934 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000035005914 569673758 /nfs/dbraw/zinc/67/37/58/569673758.db2.gz SZAPVKWAOCUKFO-VWLOTQADSA-N 1 0 492.616 4.675 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316241 569762378 /nfs/dbraw/zinc/76/23/78/569762378.db2.gz LJCUSVJNKSCJTQ-XMMPIXPASA-N 1 0 461.606 4.696 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346435 569769660 /nfs/dbraw/zinc/76/96/60/569769660.db2.gz RKYSJYRUHKWTOL-DEOSSOPVSA-N 1 0 465.569 4.888 50 30 JJEARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000101018881 569779560 /nfs/dbraw/zinc/77/95/60/569779560.db2.gz JFFCZRKAHRYASY-BTIIEKFUSA-N 1 0 451.518 4.557 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287217 569789370 /nfs/dbraw/zinc/78/93/70/569789370.db2.gz BQJBAUBRSVMTMS-SBXHHDGASA-N 1 0 462.590 4.532 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000101313314 569792020 /nfs/dbraw/zinc/79/20/20/569792020.db2.gz LWNRLBJTFWYYQR-IUKMQXEJSA-N 1 0 462.590 4.713 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000102175303 569810684 /nfs/dbraw/zinc/81/06/84/569810684.db2.gz ZDJXQCCRZACXEA-NXLSWJSLSA-N 1 0 468.569 4.542 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102859432 569824809 /nfs/dbraw/zinc/82/48/09/569824809.db2.gz PVBDVYLRCKASQR-CZNAVJSXSA-N 1 0 478.633 4.966 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 ZINC000102861608 569824897 /nfs/dbraw/zinc/82/48/97/569824897.db2.gz YHLXTRDNBINBFY-ZHHPLPSFSA-N 1 0 462.546 4.513 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102861243 569825029 /nfs/dbraw/zinc/82/50/29/569825029.db2.gz OFTUGGBHYSKBQZ-SBXHHDGASA-N 1 0 464.606 4.756 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102928780 569827378 /nfs/dbraw/zinc/82/73/78/569827378.db2.gz ADJSVBAHHVTZSD-HUPAGYGUSA-N 1 0 492.616 4.562 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102930715 569827954 /nfs/dbraw/zinc/82/79/54/569827954.db2.gz WGGWHZJWHDDERD-CJJGVWJISA-N 1 0 478.633 4.966 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccncc1 ZINC000102931779 569828650 /nfs/dbraw/zinc/82/86/50/569828650.db2.gz VFXDFKQTJSTLEM-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000105004417 569849733 /nfs/dbraw/zinc/84/97/33/569849733.db2.gz VIZBSGBYERJYNW-IGKIAQTJSA-N 1 0 470.679 4.846 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105006877 569849840 /nfs/dbraw/zinc/84/98/40/569849840.db2.gz RQMSSRYXCQMBLU-VWNXMTODSA-N 1 0 461.606 4.838 50 30 JJEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[NH2+]CC2(N3CCOCC3)CCCCC2)c1=O ZINC000299779284 570176256 /nfs/dbraw/zinc/17/62/56/570176256.db2.gz QOVVAUQDVFLFLD-UHFFFAOYSA-N 1 0 476.086 4.601 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009240883 124057382 /nfs/dbraw/zinc/05/73/82/124057382.db2.gz ZAYLMFRJGUCFOO-AYWGPLOBSA-N 1 0 486.996 4.511 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102491540 130145784 /nfs/dbraw/zinc/14/57/84/130145784.db2.gz WDMVKXMUGIFKMV-ONQGDUAMSA-N 1 0 484.596 4.947 50 30 JJEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102506174 130160517 /nfs/dbraw/zinc/16/05/17/130160517.db2.gz CNHDSVWQPPIAJS-ONDFOOFZSA-N 1 0 462.590 4.507 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccs2)cc1Cl ZINC000102511871 130165941 /nfs/dbraw/zinc/16/59/41/130165941.db2.gz PCJOVSYFDUZKBN-JBCNATCCSA-N 1 0 477.026 4.954 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102513766 130167226 /nfs/dbraw/zinc/16/72/26/130167226.db2.gz YKRNJZZYZCASDL-IUKMQXEJSA-N 1 0 464.606 4.576 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102533798 130187921 /nfs/dbraw/zinc/18/79/21/130187921.db2.gz HIQRPYXSTZNQMZ-NXLSWJSLSA-N 1 0 450.579 4.546 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000102698146 130244550 /nfs/dbraw/zinc/24/45/50/130244550.db2.gz PYUPTWAUIMEMHJ-CZNAVJSXSA-N 1 0 488.584 4.931 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000102710054 130256372 /nfs/dbraw/zinc/25/63/72/130256372.db2.gz RLQWZDUTZXWWER-ZHHPLPSFSA-N 1 0 470.997 4.809 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccco3)cc2)c1 ZINC000102714795 130260796 /nfs/dbraw/zinc/26/07/96/130260796.db2.gz QWLQAUCUIKAPLB-IUKMQXEJSA-N 1 0 474.557 4.540 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000102866096 130339532 /nfs/dbraw/zinc/33/95/32/130339532.db2.gz HMWAYOBSKKSKCL-CZNAVJSXSA-N 1 0 488.559 4.696 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3)cc2)c1 ZINC000102890216 130371708 /nfs/dbraw/zinc/37/17/08/130371708.db2.gz BWZUWHNZXDGMPM-CZNAVJSXSA-N 1 0 470.569 4.557 50 30 JJEARO CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[N@H+](C)CC3)cc1 ZINC000019889350 518362469 /nfs/dbraw/zinc/36/24/69/518362469.db2.gz KWUFBAPVKNUCKK-UHFFFAOYSA-N 1 0 456.571 4.542 50 30 JJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12 ZINC000009034008 518661603 /nfs/dbraw/zinc/66/16/03/518661603.db2.gz AYWGUJVWIMXXNN-VUXWGUROSA-N 1 0 463.618 4.826 50 30 biogenic JJEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309407 518714269 /nfs/dbraw/zinc/71/42/69/518714269.db2.gz YOJQSMOGKGNHNX-VWNXMTODSA-N 1 0 470.679 4.909 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307447 518724555 /nfs/dbraw/zinc/72/45/55/518724555.db2.gz QILXFJBPCFVEQM-QFIPXVFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316154 518985022 /nfs/dbraw/zinc/98/50/22/518985022.db2.gz APNWOITZZAAVNX-NRFANRHFSA-N 1 0 471.548 4.933 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342062 518985585 /nfs/dbraw/zinc/98/55/85/518985585.db2.gz MHRBFSHNYXINQS-QHCPKHFHSA-N 1 0 453.558 4.886 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306597 518985760 /nfs/dbraw/zinc/98/57/60/518985760.db2.gz DFSULHNOKAUZHV-DEOSSOPVSA-N 1 0 461.606 4.963 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302032 518988974 /nfs/dbraw/zinc/98/89/74/518988974.db2.gz PFAJHTUSMCEIGM-QHCPKHFHSA-N 1 0 465.594 4.756 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306128 518993240 /nfs/dbraw/zinc/99/32/40/518993240.db2.gz LWLIUVKBIKSIAZ-JOCHJYFZSA-N 1 0 465.594 4.662 50 30 JJEARO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](C/C=C/c1ccc(OC)cc1)CC2 ZINC000012041168 518999686 /nfs/dbraw/zinc/99/96/86/518999686.db2.gz KVJROKZCARRSRW-CZOWNVBASA-N 1 0 492.685 4.847 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009008455 519011712 /nfs/dbraw/zinc/01/17/12/519011712.db2.gz MANNAECTAHJGGY-JBCNATCCSA-N 1 0 475.372 4.542 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020227827 519042072 /nfs/dbraw/zinc/04/20/72/519042072.db2.gz DDLPHAYBNCNJBY-RUZDIDTESA-N 1 0 462.590 4.870 50 30 JJEARO C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016741941 519045691 /nfs/dbraw/zinc/04/56/91/519045691.db2.gz YLYPIZDQTOTDAF-AREMUKBSSA-N 1 0 490.600 4.870 50 30 JJEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009353762 519839447 /nfs/dbraw/zinc/83/94/47/519839447.db2.gz UQEVKFHPVRNJIT-AVRWGWEMSA-N 1 0 462.590 4.663 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009042472 520326556 /nfs/dbraw/zinc/32/65/56/520326556.db2.gz IBMSTBDXBBZRKO-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731459 520420911 /nfs/dbraw/zinc/42/09/11/520420911.db2.gz CKWRYAYGFOXOCP-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731456 520432359 /nfs/dbraw/zinc/43/23/59/520432359.db2.gz CKWRYAYGFOXOCP-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccccc1 ZINC000009046865 520597918 /nfs/dbraw/zinc/59/79/18/520597918.db2.gz XPPBRJKYLBPYBA-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)cc1 ZINC000009274320 520598309 /nfs/dbraw/zinc/59/83/09/520598309.db2.gz AIXHKUJUVRRGTG-AYWGPLOBSA-N 1 0 470.997 4.811 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 ZINC000009008611 520598374 /nfs/dbraw/zinc/59/83/74/520598374.db2.gz GPBUUFCGXPQCNR-ZHHPLPSFSA-N 1 0 462.546 4.595 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009184865 520598878 /nfs/dbraw/zinc/59/88/78/520598878.db2.gz OBDGZVFAWAJKCN-IUKMQXEJSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000020266835 520601969 /nfs/dbraw/zinc/60/19/69/520601969.db2.gz FOHHVQKXOXVLLL-MZNJEOGPSA-N 1 0 483.008 4.974 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 ZINC000009271707 520648095 /nfs/dbraw/zinc/64/80/95/520648095.db2.gz JEIBZEBDQQUZHY-MOBKVPTQSA-N 1 0 482.964 4.858 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000019771770 520656434 /nfs/dbraw/zinc/65/64/34/520656434.db2.gz GSZSJTXIOUOUJR-FQEVSTJZSA-N 1 0 475.358 4.508 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000020461456 520660869 /nfs/dbraw/zinc/66/08/69/520660869.db2.gz ODHNUHXFMDSQNM-SANMLTNESA-N 1 0 485.584 4.581 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020328316 520660920 /nfs/dbraw/zinc/66/09/20/520660920.db2.gz CWOCDNFWLNUQKR-VWLOTQADSA-N 1 0 478.589 4.501 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009042976 520842467 /nfs/dbraw/zinc/84/24/67/520842467.db2.gz UWFBHUKTAQTTOL-NPJIAGGLSA-N 1 0 464.606 4.972 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009042522 520857551 /nfs/dbraw/zinc/85/75/51/520857551.db2.gz KGDVKOLBBMPZOD-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009184946 520874057 /nfs/dbraw/zinc/87/40/57/520874057.db2.gz MYKQZKZJQYAFCE-NRFANRHFSA-N 1 0 477.388 4.922 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)cc1Cl ZINC000016733424 520876830 /nfs/dbraw/zinc/87/68/30/520876830.db2.gz ATWODBWNEFZUFZ-JOCHJYFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020329315 520909430 /nfs/dbraw/zinc/90/94/30/520909430.db2.gz YECJJZUPNYCYSZ-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000009275715 521234413 /nfs/dbraw/zinc/23/44/13/521234413.db2.gz FXLAVGZZDAYOPP-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020392075 521239214 /nfs/dbraw/zinc/23/92/14/521239214.db2.gz UDOGSZQMMZUNER-RUZDIDTESA-N 1 0 480.605 4.650 50 30 JJEARO CCOc1ccccc1NC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1cn(C)c2ccccc21 ZINC000015912086 521514838 /nfs/dbraw/zinc/51/48/38/521514838.db2.gz VPHIEPLZFFZHAW-UHFFFAOYSA-O 1 0 488.589 4.687 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000009179093 523550758 /nfs/dbraw/zinc/55/07/58/523550758.db2.gz MKJAUTNVGDBYTG-OAQYLSRUSA-N 1 0 477.388 4.840 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009240403 525979728 /nfs/dbraw/zinc/97/97/28/525979728.db2.gz WEZNZSMYARAHCW-IUKMQXEJSA-N 1 0 464.606 4.712 50 30 JJEARO O=C(C[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001818639 527188781 /nfs/dbraw/zinc/18/87/81/527188781.db2.gz ZCDKFNSQGBARMP-GGZQPEMISA-N 1 0 457.550 4.570 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000102647843 535507172 /nfs/dbraw/zinc/50/71/72/535507172.db2.gz VEKMSDZCCLFOSK-IYGWJSLMSA-N 1 0 483.008 4.817 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC ZINC000102930672 535507450 /nfs/dbraw/zinc/50/74/50/535507450.db2.gz IJQWMDDQXYASLA-SBXHHDGASA-N 1 0 492.572 4.604 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000102880602 535508082 /nfs/dbraw/zinc/50/80/82/535508082.db2.gz ASUMCKJTTRHZNG-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102500078 536561924 /nfs/dbraw/zinc/56/19/24/536561924.db2.gz BWTQOGWBVFZPGI-SBXHHDGASA-N 1 0 464.606 4.675 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000008817859 554700860 /nfs/dbraw/zinc/70/08/60/554700860.db2.gz JAHUTPFOPLOQBB-XMMPIXPASA-N 1 0 450.579 4.704 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008817940 554701136 /nfs/dbraw/zinc/70/11/36/554701136.db2.gz NHJVEHXRLYFETI-JOCHJYFZSA-N 1 0 456.970 4.657 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008817939 554701181 /nfs/dbraw/zinc/70/11/81/554701181.db2.gz NHJVEHXRLYFETI-QFIPXVFZSA-N 1 0 456.970 4.657 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008837293 554738140 /nfs/dbraw/zinc/73/81/40/554738140.db2.gz GCEJVWIVVMSYJO-IUKMQXEJSA-N 1 0 492.572 4.604 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC ZINC000008918141 554814177 /nfs/dbraw/zinc/81/41/77/554814177.db2.gz OIAIVSIIVUZNCT-ZVAZNERASA-N 1 0 495.616 4.826 50 30 biogenic JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008987698 554850130 /nfs/dbraw/zinc/85/01/30/554850130.db2.gz MBMZDHXLGXVAOS-XMMPIXPASA-N 1 0 495.576 4.612 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000008987768 554850414 /nfs/dbraw/zinc/85/04/14/554850414.db2.gz YFHFFHJYVJSEQM-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009007990 554861895 /nfs/dbraw/zinc/86/18/95/554861895.db2.gz YQRIPKUOBZYCNV-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013427549 555400671 /nfs/dbraw/zinc/40/06/71/555400671.db2.gz BEVFJBDFHNFZCG-RUZDIDTESA-N 1 0 480.605 4.568 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000013646663 555551098 /nfs/dbraw/zinc/55/10/98/555551098.db2.gz NCXKYARLIVZISH-NRFANRHFSA-N 1 0 483.362 4.725 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1 ZINC000019938553 555556783 /nfs/dbraw/zinc/55/67/83/555556783.db2.gz OJFXOVIRYOHHAJ-HXUWFJFHSA-N 1 0 475.358 4.508 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000020029641 555605169 /nfs/dbraw/zinc/60/51/69/555605169.db2.gz PRXAQIICBQWIJM-XMMPIXPASA-N 1 0 450.579 4.704 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020079774 555628820 /nfs/dbraw/zinc/62/88/20/555628820.db2.gz BDUJSDMXAHSULA-RUZDIDTESA-N 1 0 480.605 4.568 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020102739 555634903 /nfs/dbraw/zinc/63/49/03/555634903.db2.gz SCXMSYNMWWNRED-RUZDIDTESA-N 1 0 464.606 4.732 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020129983 555655795 /nfs/dbraw/zinc/65/57/95/555655795.db2.gz MVHZPPDUOHTZCQ-SANMLTNESA-N 1 0 494.632 4.959 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 ZINC000020132493 555657010 /nfs/dbraw/zinc/65/70/10/555657010.db2.gz VIBCMHZASZVPPX-IBGZPJMESA-N 1 0 462.015 4.724 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccco2)cc1Cl ZINC000020135301 555659988 /nfs/dbraw/zinc/65/99/88/555659988.db2.gz RXBFYXMPMBOMNG-NRFANRHFSA-N 1 0 460.958 4.642 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC ZINC000020135277 555660108 /nfs/dbraw/zinc/66/01/08/555660108.db2.gz GHIJKSUAISIUHB-VWLOTQADSA-N 1 0 492.572 4.760 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020150107 555666407 /nfs/dbraw/zinc/66/64/07/555666407.db2.gz UWRANSRQQDBGFU-XMMPIXPASA-N 1 0 462.546 4.752 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020171979 555681146 /nfs/dbraw/zinc/68/11/46/555681146.db2.gz OFLQKZZYFRHFNI-DEOSSOPVSA-N 1 0 450.579 4.739 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000020190071 555691143 /nfs/dbraw/zinc/69/11/43/555691143.db2.gz QQVUXXLAPVRDMQ-DEOSSOPVSA-N 1 0 480.605 4.531 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000020190068 555691204 /nfs/dbraw/zinc/69/12/04/555691204.db2.gz QQVUXXLAPVRDMQ-XMMPIXPASA-N 1 0 480.605 4.531 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020192488 555693343 /nfs/dbraw/zinc/69/33/43/555693343.db2.gz YVDATUOHEWCMPE-QHCPKHFHSA-N 1 0 468.981 4.825 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020192789 555693660 /nfs/dbraw/zinc/69/36/60/555693660.db2.gz OAVXZQTTYIHLLR-XMMPIXPASA-N 1 0 468.569 4.923 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219536 555714824 /nfs/dbraw/zinc/71/48/24/555714824.db2.gz KPMHUXVLCIEREN-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020229689 555720354 /nfs/dbraw/zinc/72/03/54/555720354.db2.gz WDDBEAGFCBSGHC-RUZDIDTESA-N 1 0 462.590 4.870 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccccc1 ZINC000020230025 555720663 /nfs/dbraw/zinc/72/06/63/555720663.db2.gz BMERDZCTXSEQLC-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231427 555721311 /nfs/dbraw/zinc/72/13/11/555721311.db2.gz XHQBNCNTOJEHOZ-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020231251 555721375 /nfs/dbraw/zinc/72/13/75/555721375.db2.gz VFNZZBBCNKONJB-JOCHJYFZSA-N 1 0 456.970 4.657 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020232876 555723713 /nfs/dbraw/zinc/72/37/13/555723713.db2.gz INAFKROLGSUXPW-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020264361 555746560 /nfs/dbraw/zinc/74/65/60/555746560.db2.gz FWJIOWMEXSRFAO-JOCHJYFZSA-N 1 0 456.608 4.847 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020265088 555747292 /nfs/dbraw/zinc/74/72/92/555747292.db2.gz IRJSYZDSSZUMHE-QHCPKHFHSA-N 1 0 454.542 4.535 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020266913 555748396 /nfs/dbraw/zinc/74/83/96/555748396.db2.gz RGHKQKGMZCKCEH-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280702 555751923 /nfs/dbraw/zinc/75/19/23/555751923.db2.gz KARVHSKULFOBGT-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020292018 555761927 /nfs/dbraw/zinc/76/19/27/555761927.db2.gz SPWZDSXZMGYUPI-SIBVEZHUSA-N 1 0 476.617 4.883 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000020292156 555762019 /nfs/dbraw/zinc/76/20/19/555762019.db2.gz AVVRJFIWRYFUOX-MWTRTKDXSA-N 1 0 468.981 4.584 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000024080742 556119071 /nfs/dbraw/zinc/11/90/71/556119071.db2.gz VIYHRPSXALZSPL-XMMPIXPASA-N 1 0 450.579 4.622 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080851 556119403 /nfs/dbraw/zinc/11/94/03/556119403.db2.gz YGYGFPVHJVYVFX-DEOSSOPVSA-N 1 0 464.606 4.831 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081099 556119836 /nfs/dbraw/zinc/11/98/36/556119836.db2.gz HEGJJZUWGGVIEY-QHCPKHFHSA-N 1 0 468.981 4.743 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024081048 556119957 /nfs/dbraw/zinc/11/99/57/556119957.db2.gz TUVXMHAYMKPIRC-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081310 556120241 /nfs/dbraw/zinc/12/02/41/556120241.db2.gz PZHHYTPUMCPDCZ-AREMUKBSSA-N 1 0 493.648 4.770 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000024303423 556128817 /nfs/dbraw/zinc/12/88/17/556128817.db2.gz YTBWOGTVGMWBFT-RUZDIDTESA-N 1 0 462.590 4.788 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024303402 556128903 /nfs/dbraw/zinc/12/89/03/556128903.db2.gz JADSTUOCKPFTMW-XMMPIXPASA-N 1 0 450.579 4.657 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000016729487 556155154 /nfs/dbraw/zinc/15/51/54/556155154.db2.gz KAIGWOLQGPSXRT-FQEVSTJZSA-N 1 0 481.351 4.671 50 30 JJEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016751263 556157230 /nfs/dbraw/zinc/15/72/30/556157230.db2.gz GVHABLLXNGGFCC-UZTOHYMASA-N 1 0 498.579 4.942 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)ccc1OCC(C)C ZINC000017123663 556220179 /nfs/dbraw/zinc/22/01/79/556220179.db2.gz WARZSJQACXQIKA-DEOSSOPVSA-N 1 0 450.579 4.560 50 30 biogenic JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c(C)c1 ZINC000017138656 556224488 /nfs/dbraw/zinc/22/44/88/556224488.db2.gz WSNRDWUUCQBSGI-QFIPXVFZSA-N 1 0 456.608 4.765 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000019787591 556370029 /nfs/dbraw/zinc/37/00/29/556370029.db2.gz DFGFARFRGMTMON-VOCPSOEZSA-N 1 0 483.406 4.769 50 30 JJEARO COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCC[N@@H+]5CCCC[C@H]35)CO4)C2=O)cc1OC ZINC000032502304 556437462 /nfs/dbraw/zinc/43/74/62/556437462.db2.gz XZDDNTAMAUXQTH-PHHKCIELSA-N 1 0 490.600 4.736 50 30 JJEARO Cc1cc(S[C@H](C)C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000032904871 556530514 /nfs/dbraw/zinc/53/05/14/556530514.db2.gz JNFRDHNLMJACCA-JPYJTQIMSA-N 1 0 457.603 4.567 50 30 JJEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1OC ZINC000008430718 562939230 /nfs/dbraw/zinc/93/92/30/562939230.db2.gz USVHPNWTMYAFGW-ABSORMQESA-N 1 0 462.590 4.792 50 30 JJEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061997580 569609803 /nfs/dbraw/zinc/60/98/03/569609803.db2.gz QNAZEXBNVJKWBQ-BRDBSOAYSA-N 1 0 479.448 4.641 50 30 biogenic JJEARO C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1 ZINC000062001368 569610179 /nfs/dbraw/zinc/61/01/79/569610179.db2.gz LVXYQRTXHQGCQY-UHFFFAOYSA-N 1 0 474.601 4.770 50 30 biogenic JJEARO NC1=C(c2nc(-c3ccccc3Cl)cs2)C(=O)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000034770002 569659033 /nfs/dbraw/zinc/65/90/33/569659033.db2.gz VGHJGUKICWUONM-UHFFFAOYSA-N 1 0 465.022 4.640 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000035005912 569673675 /nfs/dbraw/zinc/67/36/75/569673675.db2.gz SZAPVKWAOCUKFO-RUZDIDTESA-N 1 0 492.616 4.675 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316155 569762060 /nfs/dbraw/zinc/76/20/60/569762060.db2.gz APNWOITZZAAVNX-OAQYLSRUSA-N 1 0 471.548 4.933 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316460 569763077 /nfs/dbraw/zinc/76/30/77/569763077.db2.gz PWCYFNYBZFIAAD-QHCPKHFHSA-N 1 0 479.596 4.835 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316555 569763279 /nfs/dbraw/zinc/76/32/79/569763279.db2.gz AGWUFFNHMYXGEK-OAQYLSRUSA-N 1 0 467.997 4.754 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342127 569765472 /nfs/dbraw/zinc/76/54/72/569765472.db2.gz RFHOMKUYTLXYHD-XMMPIXPASA-N 1 0 465.569 4.888 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346388 569769740 /nfs/dbraw/zinc/76/97/40/569769740.db2.gz ITKSKTVKPSWCBH-QHCPKHFHSA-N 1 0 453.558 4.888 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000101293965 569789867 /nfs/dbraw/zinc/78/98/67/569789867.db2.gz MKYDGDWKVOMKQZ-ZHHPLPSFSA-N 1 0 468.981 4.668 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102169830 569810513 /nfs/dbraw/zinc/81/05/13/569810513.db2.gz PETQMJYSLCAWTG-AYWGPLOBSA-N 1 0 470.997 4.748 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102857328 569824592 /nfs/dbraw/zinc/82/45/92/569824592.db2.gz JSNDXZYJFZHJPK-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000105002695 569849169 /nfs/dbraw/zinc/84/91/69/569849169.db2.gz YOJQSMOGKGNHNX-ISKFKSNPSA-N 1 0 470.679 4.909 50 30 JJEARO COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000052634616 569852427 /nfs/dbraw/zinc/85/24/27/569852427.db2.gz CCJWFSADCWJSPQ-DHZHZOJOSA-N 1 0 493.611 4.609 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680348 569870552 /nfs/dbraw/zinc/87/05/52/569870552.db2.gz YCCMLHVSHHGWLB-WIOPSUGQSA-N 1 0 461.606 4.893 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245280872 570062021 /nfs/dbraw/zinc/06/20/21/570062021.db2.gz VDOUYLSVLOAYEW-AOYPEHQESA-N 1 0 491.632 4.732 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000102505422 130159724 /nfs/dbraw/zinc/15/97/24/130159724.db2.gz VIURUCDQQGEMHQ-NXLSWJSLSA-N 1 0 468.569 4.686 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102509189 130163409 /nfs/dbraw/zinc/16/34/09/130163409.db2.gz IXGBQIVRHGVFKZ-IUKMQXEJSA-N 1 0 480.605 4.556 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000102535981 130190521 /nfs/dbraw/zinc/19/05/21/130190521.db2.gz UHDSVRGEIFPFMR-SBXHHDGASA-N 1 0 450.579 4.547 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102540133 130195240 /nfs/dbraw/zinc/19/52/40/130195240.db2.gz CHZFVEVDGQEQLP-CZNAVJSXSA-N 1 0 494.632 4.802 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccs3)cc2)c1 ZINC000102727618 130272047 /nfs/dbraw/zinc/27/20/47/130272047.db2.gz ZWLWLMSFLSNRHS-SBXHHDGASA-N 1 0 476.598 4.619 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306711 518722589 /nfs/dbraw/zinc/72/25/89/518722589.db2.gz ZPRJDHFJCNKUPU-NRFANRHFSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306124 518985775 /nfs/dbraw/zinc/98/57/75/518985775.db2.gz LWLIUVKBIKSIAZ-QFIPXVFZSA-N 1 0 465.594 4.662 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307725 518992475 /nfs/dbraw/zinc/99/24/75/518992475.db2.gz LGGGIMNRVRPVTD-JOCHJYFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305459 518993448 /nfs/dbraw/zinc/99/34/48/518993448.db2.gz PHHRVNUHEVQDEX-JOCHJYFZSA-N 1 0 465.594 4.662 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307809 518993662 /nfs/dbraw/zinc/99/36/62/518993662.db2.gz KEIYEAPGLCGEFK-HSZRJFAPSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009175920 519061048 /nfs/dbraw/zinc/06/10/48/519061048.db2.gz AJXMIKUTLNDOBK-NXLSWJSLSA-N 1 0 466.553 4.544 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020263325 519061853 /nfs/dbraw/zinc/06/18/53/519061853.db2.gz UKCFWRMRIRIGNX-DEOSSOPVSA-N 1 0 466.553 4.701 50 30 JJEARO C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000004102316 519304157 /nfs/dbraw/zinc/30/41/57/519304157.db2.gz UURAUHCOJAIIRQ-FPJKIKCHSA-N 1 0 493.754 4.968 50 30 in-vitro JJEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020444199 520258081 /nfs/dbraw/zinc/25/80/81/520258081.db2.gz KFRJCXCZJYNPMZ-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009270699 520419556 /nfs/dbraw/zinc/41/95/56/520419556.db2.gz YUPHURORJBUWMV-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009339446 520420167 /nfs/dbraw/zinc/42/01/67/520420167.db2.gz BWCKSKBMKRMQKZ-ZHHPLPSFSA-N 1 0 454.567 4.530 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009068687 520420513 /nfs/dbraw/zinc/42/05/13/520420513.db2.gz XMKDDXNWHFDSMH-NPJIAGGLSA-N 1 0 480.605 4.556 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009068692 520430020 /nfs/dbraw/zinc/43/00/20/520430020.db2.gz XMKDDXNWHFDSMH-IUKMQXEJSA-N 1 0 480.605 4.556 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000019938539 520432272 /nfs/dbraw/zinc/43/22/72/520432272.db2.gz VXSLNFATZPZVMH-QFIPXVFZSA-N 1 0 456.608 4.847 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009233691 520470245 /nfs/dbraw/zinc/47/02/45/520470245.db2.gz OCVOWZPIAAHTAO-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020230271 520472021 /nfs/dbraw/zinc/47/20/21/520472021.db2.gz SYOMUYWELFXTDK-DEOSSOPVSA-N 1 0 450.579 4.786 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 ZINC000009073273 520596120 /nfs/dbraw/zinc/59/61/20/520596120.db2.gz GPBUUFCGXPQCNR-AYWGPLOBSA-N 1 0 462.546 4.595 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(Cl)c1 ZINC000009273412 520597706 /nfs/dbraw/zinc/59/77/06/520597706.db2.gz ZFXVWEXYNHRYGE-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F ZINC000009233008 520598388 /nfs/dbraw/zinc/59/83/88/520598388.db2.gz JJSNBVCOBSGBNM-ZHHPLPSFSA-N 1 0 480.536 4.734 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000009008567 520598611 /nfs/dbraw/zinc/59/86/11/520598611.db2.gz UXZNRZLCHHZSNM-ZHHPLPSFSA-N 1 0 450.510 4.726 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)cc1 ZINC000020289609 520602839 /nfs/dbraw/zinc/60/28/39/520602839.db2.gz NBTOYRDPRDIEGR-UQBPGWFLSA-N 1 0 462.590 4.629 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1 ZINC000009043279 520653264 /nfs/dbraw/zinc/65/32/64/520653264.db2.gz SGKYXHYYXDBTJK-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009066089 520857731 /nfs/dbraw/zinc/85/77/31/520857731.db2.gz GCWKWHBRIWDLQX-XMMPIXPASA-N 1 0 495.576 4.612 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)cc1C ZINC000016729658 520873325 /nfs/dbraw/zinc/87/33/25/520873325.db2.gz UKKSFEUMKOZLNB-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009070761 523370248 /nfs/dbraw/zinc/37/02/48/523370248.db2.gz OASFPMJWGDECQX-ZHHPLPSFSA-N 1 0 470.997 4.845 50 30 JJEARO CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CC[NH+](CC#Cc1ccccc1)CC2 ZINC000012185864 524022731 /nfs/dbraw/zinc/02/27/31/524022731.db2.gz LJQYQXBZUSBNTN-IZLXSDGUSA-N 1 0 470.638 4.562 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 ZINC000009275700 525552242 /nfs/dbraw/zinc/55/22/42/525552242.db2.gz WFUYDOOUYCYNIP-SANMLTNESA-N 1 0 486.616 4.834 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102556766 534967915 /nfs/dbraw/zinc/96/79/15/534967915.db2.gz PQDHXZXQVQLYCO-SBXHHDGASA-N 1 0 464.606 4.755 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102640701 535507316 /nfs/dbraw/zinc/50/73/16/535507316.db2.gz KMUKALLHNORLQF-WZLGSTDNSA-N 1 0 483.008 4.817 50 30 JJEARO COc1cc(C)c(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(C)c1C ZINC000001280390 553939645 /nfs/dbraw/zinc/93/96/45/553939645.db2.gz HIZIDNYOIHJUDB-UVIRAJKCSA-N 1 0 452.571 4.704 50 30 biogenic JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008817594 554700708 /nfs/dbraw/zinc/70/07/08/554700708.db2.gz GEJQPRPMNKQLLZ-ONQGDUAMSA-N 1 0 484.596 4.866 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000008838000 554739422 /nfs/dbraw/zinc/73/94/22/554739422.db2.gz WHXNDRSNVBAHCA-OAQYLSRUSA-N 1 0 477.388 4.922 50 30 JJEARO C=C(C)COc1ccc2c(C)c(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1C ZINC000008877302 554772481 /nfs/dbraw/zinc/77/24/81/554772481.db2.gz VUNBGRPOSKREML-UHFFFAOYSA-N 1 0 474.601 4.688 50 30 biogenic JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000008898718 554789437 /nfs/dbraw/zinc/78/94/37/554789437.db2.gz GGWMEXIAWDIKRI-ZHHPLPSFSA-N 1 0 470.997 4.892 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1 ZINC000008918138 554814150 /nfs/dbraw/zinc/81/41/50/554814150.db2.gz ZBOSXLVPZSYSOY-DDMGVCGZSA-N 1 0 465.590 4.817 50 30 biogenic JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000013550640 555491633 /nfs/dbraw/zinc/49/16/33/555491633.db2.gz HPOPQTLXDRDOTH-DEOSSOPVSA-N 1 0 450.579 4.702 50 30 JJEARO CC(C)CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019938517 555556623 /nfs/dbraw/zinc/55/66/23/555556623.db2.gz WUZHTWZKXAQKIN-QFIPXVFZSA-N 1 0 456.608 4.703 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057794 555621094 /nfs/dbraw/zinc/62/10/94/555621094.db2.gz YRHDHUUDRWBNGQ-XMMPIXPASA-N 1 0 450.579 4.621 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccncc1 ZINC000020130461 555655850 /nfs/dbraw/zinc/65/58/50/555655850.db2.gz QPSIDQIBUZUDCN-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020132448 555657025 /nfs/dbraw/zinc/65/70/25/555657025.db2.gz PBKLVHFSBDNCOJ-NRFANRHFSA-N 1 0 455.624 4.803 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000020132546 555657373 /nfs/dbraw/zinc/65/73/73/555657373.db2.gz PBVJIXLOBZWDFZ-HSZRJFAPSA-N 1 0 450.510 4.882 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020192784 555693655 /nfs/dbraw/zinc/69/36/55/555693655.db2.gz OAVXZQTTYIHLLR-DEOSSOPVSA-N 1 0 468.569 4.923 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 ZINC000020192943 555694015 /nfs/dbraw/zinc/69/40/15/555694015.db2.gz LQWDWLBQOPMURZ-JOCHJYFZSA-N 1 0 499.398 4.627 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)cc1 ZINC000020219216 555713396 /nfs/dbraw/zinc/71/33/96/555713396.db2.gz ZIRDISHJPBHCEZ-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 ZINC000020219194 555713417 /nfs/dbraw/zinc/71/34/17/555713417.db2.gz VOXWGOWWIFVVKI-JOCHJYFZSA-N 1 0 466.509 4.501 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020229019 555719503 /nfs/dbraw/zinc/71/95/03/555719503.db2.gz RRMUOFGGSNJBBP-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020230029 555720706 /nfs/dbraw/zinc/72/07/06/555720706.db2.gz NFHSVLNWEJVJPY-XMMPIXPASA-N 1 0 450.579 4.704 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000020230628 555721110 /nfs/dbraw/zinc/72/11/10/555721110.db2.gz MQOIHQIKYIRNIX-HXUWFJFHSA-N 1 0 463.361 4.532 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000020230631 555721129 /nfs/dbraw/zinc/72/11/29/555721129.db2.gz MQOIHQIKYIRNIX-FQEVSTJZSA-N 1 0 463.361 4.532 50 30 JJEARO CCOc1ccc(C[NH+]2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCC4)CC2)cc1 ZINC000020231316 555721429 /nfs/dbraw/zinc/72/14/29/555721429.db2.gz RGQSNZLCQQFRTN-UHFFFAOYSA-N 1 0 451.574 4.569 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 ZINC000020232097 555722158 /nfs/dbraw/zinc/72/21/58/555722158.db2.gz LJBSGUHKQNODNB-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000020263286 555745350 /nfs/dbraw/zinc/74/53/50/555745350.db2.gz IEWWJHAGTRRGNV-AREMUKBSSA-N 1 0 492.616 4.960 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000020263068 555745363 /nfs/dbraw/zinc/74/53/63/555745363.db2.gz WJYDACFEBZXQNE-NRFANRHFSA-N 1 0 493.387 4.541 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263143 555745417 /nfs/dbraw/zinc/74/54/17/555745417.db2.gz YCWOCXRMBKYZMI-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020264768 555746807 /nfs/dbraw/zinc/74/68/07/555746807.db2.gz CWEHCOURJQKMPI-HSZRJFAPSA-N 1 0 454.542 4.535 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020264663 555746973 /nfs/dbraw/zinc/74/69/73/555746973.db2.gz XTFQPTZNAIVJNW-HSZRJFAPSA-N 1 0 454.542 4.533 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccs1 ZINC000020266683 555748374 /nfs/dbraw/zinc/74/83/74/555748374.db2.gz BGCXDMGIRVDDFR-HXUWFJFHSA-N 1 0 462.999 4.720 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000020292160 555761992 /nfs/dbraw/zinc/76/19/92/555761992.db2.gz AVVRJFIWRYFUOX-WAIKUNEKSA-N 1 0 468.981 4.584 50 30 JJEARO CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(C)n2CC ZINC000012546822 556023189 /nfs/dbraw/zinc/02/31/89/556023189.db2.gz SDFHCVXWEJRGIV-UHFFFAOYSA-O 1 0 468.883 4.745 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)c(C)c1 ZINC000024080922 556119484 /nfs/dbraw/zinc/11/94/84/556119484.db2.gz CXLFSXXBBAPKMK-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024146884 556123429 /nfs/dbraw/zinc/12/34/29/556123429.db2.gz YUERTUWTBISSGH-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)ccc1OCC(C)C ZINC000017123660 556220148 /nfs/dbraw/zinc/22/01/48/556220148.db2.gz WARZSJQACXQIKA-XMMPIXPASA-N 1 0 450.579 4.560 50 30 biogenic JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000017180731 556234810 /nfs/dbraw/zinc/23/48/10/556234810.db2.gz RYNHJWWVGCVPEJ-XMMPIXPASA-N 1 0 450.579 4.560 50 30 JJEARO CC1(C)CC([NH+]=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000018068097 556283182 /nfs/dbraw/zinc/28/31/82/556283182.db2.gz DBNIPKKGJWTSPC-OPEKNORGSA-N 1 0 451.518 4.522 50 30 JJEARO COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000032946189 556560928 /nfs/dbraw/zinc/56/09/28/556560928.db2.gz ULTVORWFOWSMJM-UHFFFAOYSA-N 1 0 478.637 4.879 50 30 JJEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1OC ZINC000008430724 562939182 /nfs/dbraw/zinc/93/91/82/562939182.db2.gz USVHPNWTMYAFGW-BWSGXRDBSA-N 1 0 462.590 4.792 50 30 JJEARO C=CCn1c(SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000062626913 569613739 /nfs/dbraw/zinc/61/37/39/569613739.db2.gz RSFRTQUHYVTLJF-ICPLQIHGSA-N 1 0 496.702 4.614 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036316075 569762045 /nfs/dbraw/zinc/76/20/45/569762045.db2.gz VDOUYLSVLOAYEW-AZGAKELHSA-N 1 0 491.632 4.732 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316116 569762150 /nfs/dbraw/zinc/76/21/50/569762150.db2.gz GLTFYPBNXCRRGW-QFIPXVFZSA-N 1 0 483.559 4.626 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316479 569763003 /nfs/dbraw/zinc/76/30/03/569763003.db2.gz RQPHUSOFPXXODW-JOCHJYFZSA-N 1 0 465.569 4.589 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346189 569769292 /nfs/dbraw/zinc/76/92/92/569769292.db2.gz YCCMLHVSHHGWLB-RDGATRHJSA-N 1 0 461.606 4.893 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346520 569769848 /nfs/dbraw/zinc/76/98/48/569769848.db2.gz CWQZZGFWIOBREI-XMMPIXPASA-N 1 0 461.606 4.757 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101294011 569789917 /nfs/dbraw/zinc/78/99/17/569789917.db2.gz XKZDVIWKWNTZBJ-NXLSWJSLSA-N 1 0 466.553 4.544 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102168922 569810415 /nfs/dbraw/zinc/81/04/15/569810415.db2.gz QMQCPFGJVMEADE-NPJIAGGLSA-N 1 0 464.606 4.712 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175287 569810744 /nfs/dbraw/zinc/81/07/44/569810744.db2.gz JKGPWTDHAHPVBO-AYWGPLOBSA-N 1 0 470.997 4.667 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102928416 569827174 /nfs/dbraw/zinc/82/71/74/569827174.db2.gz YQBQHKLISLIULI-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccncc1 ZINC000102931776 569828566 /nfs/dbraw/zinc/82/85/66/569828566.db2.gz VFXDFKQTJSTLEM-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO CC1(C)CC([NH+]=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000104267993 569844340 /nfs/dbraw/zinc/84/43/40/569844340.db2.gz GZZQUSLZISTPGK-OPEKNORGSA-N 1 0 451.518 4.935 50 30 JJEARO C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001567 569849037 /nfs/dbraw/zinc/84/90/37/569849037.db2.gz WYRWFBMOCZCYLH-RSXGOPAZSA-N 1 0 491.632 4.772 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000105003932 569849454 /nfs/dbraw/zinc/84/94/54/569849454.db2.gz DRYQRDKAMSGNRH-URXFXBBRSA-N 1 0 456.652 4.599 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007576 569849986 /nfs/dbraw/zinc/84/99/86/569849986.db2.gz IYCDYFMWWNABQG-VWNXMTODSA-N 1 0 491.632 4.847 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169679369 569869564 /nfs/dbraw/zinc/86/95/64/569869564.db2.gz JEVVDZCEKWYCSA-LADGPHEKSA-N 1 0 461.606 4.799 50 30 JJEARO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894761 570039294 /nfs/dbraw/zinc/03/92/94/570039294.db2.gz FAGWXHRYXJSUFW-WYMJOSIYSA-N 1 0 450.579 4.567 50 30 JJEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000230110746 570044852 /nfs/dbraw/zinc/04/48/52/570044852.db2.gz TYXNDIQYGIEFHO-KCWPFWIISA-N 1 0 465.569 4.937 50 30 JJEARO C=CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236054 570076440 /nfs/dbraw/zinc/07/64/40/570076440.db2.gz CFXCUZZKMOLJSJ-SQJMNOBHSA-N 1 0 498.620 4.814 50 30 JJEARO COc1cc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1OC(F)F ZINC000003433153 194323086 /nfs/dbraw/zinc/32/30/86/194323086.db2.gz SKSHTWWKXDTRQV-UHFFFAOYSA-N 1 0 463.550 4.959 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009270351 194650332 /nfs/dbraw/zinc/65/03/32/194650332.db2.gz XPJFHNJSSRMWJL-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102488510 130142616 /nfs/dbraw/zinc/14/26/16/130142616.db2.gz CGVNQXBKKZVZSU-IUKMQXEJSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1 ZINC000102496475 130150708 /nfs/dbraw/zinc/15/07/08/130150708.db2.gz CBIFXMDVFCYLJG-AYWGPLOBSA-N 1 0 470.635 4.855 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102502161 130155884 /nfs/dbraw/zinc/15/58/84/130155884.db2.gz ODNXHUABOKUXLZ-SBXHHDGASA-N 1 0 450.579 4.547 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000102535972 130190702 /nfs/dbraw/zinc/19/07/02/130190702.db2.gz UHDSVRGEIFPFMR-NXLSWJSLSA-N 1 0 450.579 4.547 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102540128 130195245 /nfs/dbraw/zinc/19/52/45/130195245.db2.gz CHZFVEVDGQEQLP-CJJGVWJISA-N 1 0 494.632 4.802 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1F ZINC000102583382 130216885 /nfs/dbraw/zinc/21/68/85/130216885.db2.gz ORGBBNDBZYXYBZ-MOBKVPTQSA-N 1 0 474.960 4.640 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102648410 130230578 /nfs/dbraw/zinc/23/05/78/130230578.db2.gz FLQMPLTZZOWLRH-HUPAGYGUSA-N 1 0 476.617 4.726 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102862201 130334016 /nfs/dbraw/zinc/33/40/16/130334016.db2.gz SFZRVAAZLROVRU-CZNAVJSXSA-N 1 0 492.616 4.804 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000102876893 130349402 /nfs/dbraw/zinc/34/94/02/130349402.db2.gz JNOZUXKAQMAEHQ-UUALVTFQSA-N 1 0 484.596 4.947 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102881501 130358710 /nfs/dbraw/zinc/35/87/10/130358710.db2.gz BERMUHUCNHFLSX-MRJHHRETSA-N 1 0 477.388 4.766 50 30 JJEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102881898 130359551 /nfs/dbraw/zinc/35/95/51/130359551.db2.gz DWHFCGMNYUNOHL-HUPAGYGUSA-N 1 0 492.616 4.562 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102890869 130372169 /nfs/dbraw/zinc/37/21/69/130372169.db2.gz XBKBJIUZVQFKDN-NXLSWJSLSA-N 1 0 468.569 4.624 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305014 518310050 /nfs/dbraw/zinc/31/00/50/518310050.db2.gz SVIKMNLXHIGXAY-OAQYLSRUSA-N 1 0 465.981 4.508 50 30 JJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC([C@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)CC1 ZINC000011882281 518641984 /nfs/dbraw/zinc/64/19/84/518641984.db2.gz CEWILWCLPLIZHQ-PIKZIKFNSA-N 1 0 481.637 4.529 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309148 518723268 /nfs/dbraw/zinc/72/32/68/518723268.db2.gz FFLUEWPFTMCFEA-URXFXBBRSA-N 1 0 456.652 4.600 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305299 518985834 /nfs/dbraw/zinc/98/58/34/518985834.db2.gz SRFJYISKCDXCBH-QHCPKHFHSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036307254 518986198 /nfs/dbraw/zinc/98/61/98/518986198.db2.gz RMTVATQYHGUXJV-UKILVPOCSA-N 1 0 495.595 4.563 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146758 518993288 /nfs/dbraw/zinc/99/32/88/518993288.db2.gz JFMXKDOJRJWUQD-UXHICEINSA-N 1 0 467.368 4.691 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304648 518993410 /nfs/dbraw/zinc/99/34/10/518993410.db2.gz BDBZPQJKJQVJHJ-XMMPIXPASA-N 1 0 477.605 4.757 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307068 518993622 /nfs/dbraw/zinc/99/36/22/518993622.db2.gz DPINIGRNIMQFLR-JOCHJYFZSA-N 1 0 453.558 4.792 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305975 518994712 /nfs/dbraw/zinc/99/47/12/518994712.db2.gz HOASLPBKWYPBFU-HSZRJFAPSA-N 1 0 479.621 4.910 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081102 519019417 /nfs/dbraw/zinc/01/94/17/519019417.db2.gz HEGJJZUWGGVIEY-HSZRJFAPSA-N 1 0 468.981 4.743 50 30 JJEARO C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016752120 519050004 /nfs/dbraw/zinc/05/00/04/519050004.db2.gz IVOVMYQLMKZOKM-VWLOTQADSA-N 1 0 476.573 4.562 50 30 JJEARO C=CC[n+]1c(-c2cccc([N+](=O)[O-])c2)csc1/N=C1\SC(=O)CN1c1ccc(C)cc1 ZINC000012524365 519120187 /nfs/dbraw/zinc/12/01/87/519120187.db2.gz DFIUVTDJUDXWNL-UHFFFAOYSA-N 1 0 451.553 4.873 50 30 JJEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]Cc1c(OC)ccc3ccccc31)C2 ZINC000014740930 519287199 /nfs/dbraw/zinc/28/71/99/519287199.db2.gz GWLZSUJMSJRUSH-NRFANRHFSA-N 1 0 458.606 4.504 50 30 JJEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccc4cccnc43)CC2)C1=O ZINC000012098605 519339326 /nfs/dbraw/zinc/33/93/26/519339326.db2.gz TZBLZDGNAQNBCW-WJOKGBTCSA-N 1 0 494.639 4.784 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009358311 519762123 /nfs/dbraw/zinc/76/21/23/519762123.db2.gz JRPQYMDFRHTTBM-JOCHJYFZSA-N 1 0 456.970 4.515 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000022275865 520329183 /nfs/dbraw/zinc/32/91/83/520329183.db2.gz OOZBDJCGIDFYGF-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009043222 520465623 /nfs/dbraw/zinc/46/56/23/520465623.db2.gz CGGSTHOMYGJOBI-ZHHPLPSFSA-N 1 0 470.997 4.892 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009233686 520466553 /nfs/dbraw/zinc/46/65/53/520466553.db2.gz OCVOWZPIAAHTAO-NPJIAGGLSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009334309 520467363 /nfs/dbraw/zinc/46/73/63/520467363.db2.gz VRDAWKNMWOTFMQ-SBXHHDGASA-N 1 0 450.579 4.629 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 ZINC000009301967 520596163 /nfs/dbraw/zinc/59/61/63/520596163.db2.gz RIVKQTBPMLYGPD-NXLSWJSLSA-N 1 0 476.573 4.903 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009177495 520600764 /nfs/dbraw/zinc/60/07/64/520600764.db2.gz VFURHKQBCIPSEH-MOBKVPTQSA-N 1 0 456.608 4.689 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000009271057 520649415 /nfs/dbraw/zinc/64/94/15/520649415.db2.gz STIWZNNOHSNDGP-MOBKVPTQSA-N 1 0 497.389 4.959 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000020442921 520658440 /nfs/dbraw/zinc/65/84/40/520658440.db2.gz CELQZQPTZXNFAG-VWLOTQADSA-N 1 0 480.605 4.650 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1Cl ZINC000009177273 520842637 /nfs/dbraw/zinc/84/26/37/520842637.db2.gz MUFLEIHSPVZCAT-ZHHPLPSFSA-N 1 0 470.997 4.892 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1Cl ZINC000016733435 520874665 /nfs/dbraw/zinc/87/46/65/520874665.db2.gz XGDDIRMUURUQFD-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](CC)CC ZINC000009359551 521579277 /nfs/dbraw/zinc/57/92/77/521579277.db2.gz RGPIPJYVBKSFSQ-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1OC ZINC000033248421 523547671 /nfs/dbraw/zinc/54/76/71/523547671.db2.gz USVHPNWTMYAFGW-GQZPPLQUSA-N 1 0 462.590 4.792 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 ZINC000020437603 524054695 /nfs/dbraw/zinc/05/46/95/524054695.db2.gz KBMJHGBDQZTWAJ-AREMUKBSSA-N 1 0 486.568 4.501 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000009177984 525374353 /nfs/dbraw/zinc/37/43/53/525374353.db2.gz MQLQMCTXDAYLDF-AREMUKBSSA-N 1 0 488.559 4.853 50 30 JJEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735248 526022748 /nfs/dbraw/zinc/02/27/48/526022748.db2.gz KLQPBIODRYFLJF-VWLOTQADSA-N 1 0 474.557 4.697 50 30 JJEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000009045521 526688877 /nfs/dbraw/zinc/68/88/77/526688877.db2.gz MFBQSNSKERQMBQ-KRWDZBQOSA-N 1 0 468.406 4.597 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000009043571 527092002 /nfs/dbraw/zinc/09/20/02/527092002.db2.gz OKGRJXHJEGRRGZ-DEOSSOPVSA-N 1 0 474.605 4.605 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102872390 535283685 /nfs/dbraw/zinc/28/36/85/535283685.db2.gz GGWMEXIAWDIKRI-AYWGPLOBSA-N 1 0 470.997 4.892 50 30 JJEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102644461 535373884 /nfs/dbraw/zinc/37/38/84/535373884.db2.gz CNHDSVWQPPIAJS-CRJQIMHWSA-N 1 0 462.590 4.507 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 ZINC000102882976 535508281 /nfs/dbraw/zinc/50/82/81/535508281.db2.gz HCEMHEYMJPHYTM-NXLSWJSLSA-N 1 0 462.546 4.595 50 30 JJEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000001825788 553992992 /nfs/dbraw/zinc/99/29/92/553992992.db2.gz MZAYMHMGOUESCQ-FQYQUSJJSA-N 1 0 481.633 4.642 50 30 biogenic JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000008931631 554825938 /nfs/dbraw/zinc/82/59/38/554825938.db2.gz XBSDTSSKXPOMRV-AYWGPLOBSA-N 1 0 470.997 4.891 50 30 JJEARO C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC=C)CC[C@]314 ZINC000008964524 554838473 /nfs/dbraw/zinc/83/84/73/554838473.db2.gz DQQNIOSHMHOPOK-UDKDNODWSA-N 1 0 493.644 4.808 50 30 biogenic JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000008996546 554857392 /nfs/dbraw/zinc/85/73/92/554857392.db2.gz YCRUNARZKWFFBD-AREMUKBSSA-N 1 0 488.559 4.853 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009007980 554861819 /nfs/dbraw/zinc/86/18/19/554861819.db2.gz LFKLGCMCMUVLPH-RUZDIDTESA-N 1 0 478.589 4.569 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000013282813 555370872 /nfs/dbraw/zinc/37/08/72/555370872.db2.gz XAHLRMJHSDZGIQ-AREMUKBSSA-N 1 0 486.568 4.936 50 30 JJEARO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000009744802 555476216 /nfs/dbraw/zinc/47/62/16/555476216.db2.gz AUNUUYKKLBUEKA-FQEVSTJZSA-N 1 0 451.592 4.826 50 30 JJEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(-c3cccs3)c2C1 ZINC000019852692 555511762 /nfs/dbraw/zinc/51/17/62/555511762.db2.gz ZPUAMLYEWCBMKJ-UHFFFAOYSA-N 1 0 491.667 4.822 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000019938313 555556211 /nfs/dbraw/zinc/55/62/11/555556211.db2.gz VUXHPRSPHSKLAF-RUZDIDTESA-N 1 0 476.617 4.997 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029350 555604900 /nfs/dbraw/zinc/60/49/00/555604900.db2.gz NQBJNHJJIWRJNB-DEOSSOPVSA-N 1 0 450.579 4.737 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1F ZINC000020057482 555620350 /nfs/dbraw/zinc/62/03/50/555620350.db2.gz RLLURUCXPKOJAG-QHCPKHFHSA-N 1 0 454.542 4.533 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000020065355 555625150 /nfs/dbraw/zinc/62/51/50/555625150.db2.gz TYLDWXQJXADATB-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000020082721 555630855 /nfs/dbraw/zinc/63/08/55/555630855.db2.gz NBTYPDUUOALMCK-RUZDIDTESA-N 1 0 480.605 4.656 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000020103324 555635616 /nfs/dbraw/zinc/63/56/16/555635616.db2.gz PBIOQYWAPGXTIS-AREMUKBSSA-N 1 0 488.559 4.853 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC ZINC000020132774 555657389 /nfs/dbraw/zinc/65/73/89/555657389.db2.gz OMBRXNLLPINOCJ-XMMPIXPASA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000020133121 555657577 /nfs/dbraw/zinc/65/75/77/555657577.db2.gz JRDUSVZWPQEBHF-QHCPKHFHSA-N 1 0 450.510 4.882 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020150141 555666324 /nfs/dbraw/zinc/66/63/24/555666324.db2.gz QTAZGXTWEMDKQM-OAQYLSRUSA-N 1 0 469.651 4.978 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Cl)c3)oc21 ZINC000020219198 555713368 /nfs/dbraw/zinc/71/33/68/555713368.db2.gz TVMOEFXDZYHKJH-NRFANRHFSA-N 1 0 468.937 4.625 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020219747 555715880 /nfs/dbraw/zinc/71/58/80/555715880.db2.gz ITNJWTJQJXOYJG-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020228925 555719541 /nfs/dbraw/zinc/71/95/41/555719541.db2.gz WSAHJKSMBZSAEN-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3F)cc2)c1 ZINC000020229491 555720313 /nfs/dbraw/zinc/72/03/13/555720313.db2.gz YGXGIPOKAFLLIE-AREMUKBSSA-N 1 0 488.559 4.853 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020230430 555721062 /nfs/dbraw/zinc/72/10/62/555721062.db2.gz ORCRJFKOACPQNM-XMMPIXPASA-N 1 0 450.579 4.704 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1 ZINC000020230975 555721388 /nfs/dbraw/zinc/72/13/88/555721388.db2.gz NXMAHNKXJRYKJG-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 ZINC000020230972 555721423 /nfs/dbraw/zinc/72/14/23/555721423.db2.gz NXMAHNKXJRYKJG-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020233514 555724626 /nfs/dbraw/zinc/72/46/26/555724626.db2.gz CBPHYXUSMDJRCQ-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020264010 555746197 /nfs/dbraw/zinc/74/61/97/555746197.db2.gz NRXLSKGEKHLETB-QFIPXVFZSA-N 1 0 470.997 4.786 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020264766 555746860 /nfs/dbraw/zinc/74/68/60/555746860.db2.gz CWEHCOURJQKMPI-QHCPKHFHSA-N 1 0 454.542 4.535 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020264732 555746946 /nfs/dbraw/zinc/74/69/46/555746946.db2.gz QPHIAAKVDIMGTB-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccs1 ZINC000020266680 555748386 /nfs/dbraw/zinc/74/83/86/555748386.db2.gz BGCXDMGIRVDDFR-FQEVSTJZSA-N 1 0 462.999 4.720 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020281861 555752424 /nfs/dbraw/zinc/75/24/24/555752424.db2.gz VSZSFKUMCPJKMP-RUZDIDTESA-N 1 0 478.589 4.569 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020281865 555752521 /nfs/dbraw/zinc/75/25/21/555752521.db2.gz VSZSFKUMCPJKMP-VWLOTQADSA-N 1 0 478.589 4.569 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020292032 555761904 /nfs/dbraw/zinc/76/19/04/555761904.db2.gz SPWZDSXZMGYUPI-NIYFSFCBSA-N 1 0 476.617 4.883 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccc(C)cc1 ZINC000020309949 555767689 /nfs/dbraw/zinc/76/76/89/555767689.db2.gz NJKCNCMIZKQTDM-DEOSSOPVSA-N 1 0 450.579 4.628 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000020328912 555774861 /nfs/dbraw/zinc/77/48/61/555774861.db2.gz BVTUIGDQNZQGIN-BXKMTCNYSA-N 1 0 483.008 4.974 50 30 JJEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020329308 555775206 /nfs/dbraw/zinc/77/52/06/555775206.db2.gz YECJJZUPNYCYSZ-SIBVEZHUSA-N 1 0 492.616 4.719 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081313 556120290 /nfs/dbraw/zinc/12/02/90/556120290.db2.gz PZHHYTPUMCPDCZ-SANMLTNESA-N 1 0 493.648 4.770 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116139 556122288 /nfs/dbraw/zinc/12/22/88/556122288.db2.gz KZDIZAASPKMGHU-RUZDIDTESA-N 1 0 476.617 4.997 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000016734819 556155966 /nfs/dbraw/zinc/15/59/66/556155966.db2.gz HFQBOICUOAEBEW-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000016734877 556156124 /nfs/dbraw/zinc/15/61/24/556156124.db2.gz GSRFBONJSMPCDI-QHCPKHFHSA-N 1 0 468.981 4.825 50 30 JJEARO O=C(CN1CC[n+]2c(-c3ccc(Br)cc3)csc21)c1ccc(Br)cc1 ZINC000016946572 556183291 /nfs/dbraw/zinc/18/32/91/556183291.db2.gz ZKJQMRGEVUQYLF-UHFFFAOYSA-N 1 0 479.217 4.824 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccs1 ZINC000013124733 556340590 /nfs/dbraw/zinc/34/05/90/556340590.db2.gz FKWMRMGCYFAFRT-HSZRJFAPSA-N 1 0 478.618 4.552 50 30 JJEARO COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000032946167 556560830 /nfs/dbraw/zinc/56/08/30/556560830.db2.gz FREOFBSTHZJWAG-UHFFFAOYSA-N 1 0 455.002 4.907 50 30 JJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430693 562939221 /nfs/dbraw/zinc/93/92/21/562939221.db2.gz XKWCTPCDMGHMSE-UFSNDUKISA-N 1 0 450.579 4.647 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316193 569762441 /nfs/dbraw/zinc/76/24/41/569762441.db2.gz MXPHGMUMNUGZKT-OAQYLSRUSA-N 1 0 451.542 4.546 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000036341991 569764985 /nfs/dbraw/zinc/76/49/85/569764985.db2.gz YJHXVOSGLZEXEW-URXFXBBRSA-N 1 0 477.605 4.593 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036342001 569765072 /nfs/dbraw/zinc/76/50/72/569765072.db2.gz CJUFGRZUZZHILO-JOCHJYFZSA-N 1 0 453.558 4.886 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345846 569768508 /nfs/dbraw/zinc/76/85/08/569768508.db2.gz SOMRKJXVZZEPMM-RUZDIDTESA-N 1 0 461.606 4.750 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102864091 569825375 /nfs/dbraw/zinc/82/53/75/569825375.db2.gz KGHHTTBHMGAFEQ-SBXHHDGASA-N 1 0 450.579 4.582 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102928413 569827102 /nfs/dbraw/zinc/82/71/02/569827102.db2.gz YQBQHKLISLIULI-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102930678 569828027 /nfs/dbraw/zinc/82/80/27/569828027.db2.gz CORYHCMSNHTIIU-JBCNATCCSA-N 1 0 477.388 4.766 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000103129427 569833138 /nfs/dbraw/zinc/83/31/38/569833138.db2.gz MVKPAIVZTJRQRU-NXLSWJSLSA-N 1 0 450.579 4.547 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(C)C ZINC000104996288 569848831 /nfs/dbraw/zinc/84/88/31/569848831.db2.gz PMCFAJFXXSNURX-AREMUKBSSA-N 1 0 475.633 4.926 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000105002657 569849231 /nfs/dbraw/zinc/84/92/31/569849231.db2.gz ZEQJYFRUYXYQIP-DHLKQENFSA-N 1 0 470.679 4.846 50 30 JJEARO Cc1ccc(OCC[NH+]2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCCC4)CC2)cc1 ZINC000052634673 569852485 /nfs/dbraw/zinc/85/24/85/569852485.db2.gz YXFLCXUMJLHMTF-UHFFFAOYSA-N 1 0 465.601 4.747 50 30 JJEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679524 569869874 /nfs/dbraw/zinc/86/98/74/569869874.db2.gz MOIGOBBSAICLMG-UNMCSNQZSA-N 1 0 463.931 4.524 50 30 JJEARO Cc1nn2c3ccccc3n(CC[NH+]3CCCCC3)c2c1C(=O)/C=C\c1ccccc1[N+](=O)[O-] ZINC000211082019 569876147 /nfs/dbraw/zinc/87/61/47/569876147.db2.gz FZCLAFYBLSXGRD-YPKPFQOOSA-N 1 0 457.534 4.888 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000230112190 570044985 /nfs/dbraw/zinc/04/49/85/570044985.db2.gz PBEBVHTWVVKQFJ-KCWPFWIISA-N 1 0 468.663 4.519 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000230112186 570045106 /nfs/dbraw/zinc/04/51/06/570045106.db2.gz KEJYLEYRXCQPAG-GJZUVCINSA-N 1 0 456.652 4.519 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009411214 124132758 /nfs/dbraw/zinc/13/27/58/124132758.db2.gz VOYSZAHOVHCKRG-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]1)C1CCCCC1 ZINC000036207585 128298200 /nfs/dbraw/zinc/29/82/00/128298200.db2.gz SXWRIHHGKMDOCJ-QFIPXVFZSA-N 1 0 481.662 4.967 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1 ZINC000012864042 195160822 /nfs/dbraw/zinc/16/08/22/195160822.db2.gz ZBOSXLVPZSYSOY-LOZBLBMSSA-N 1 0 465.590 4.817 50 30 biogenic JJEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102487930 130142005 /nfs/dbraw/zinc/14/20/05/130142005.db2.gz SYUMPUIDLXDWAB-ONLXDWTESA-N 1 0 492.616 4.562 50 30 JJEARO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1 ZINC000102541193 130196949 /nfs/dbraw/zinc/19/69/49/130196949.db2.gz DEIAQNIVKAQGDY-NPJIAGGLSA-N 1 0 474.557 4.540 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000102695340 130241902 /nfs/dbraw/zinc/24/19/02/130241902.db2.gz DWNCDXREAGQZEF-SBXHHDGASA-N 1 0 468.569 4.685 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1C ZINC000102873669 130345697 /nfs/dbraw/zinc/34/56/97/130345697.db2.gz SFVRXDIGFWNFDP-NPJIAGGLSA-N 1 0 464.606 4.937 50 30 JJEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102881901 130359471 /nfs/dbraw/zinc/35/94/71/130359471.db2.gz DWHFCGMNYUNOHL-KXCNXCNDSA-N 1 0 492.616 4.562 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102925065 130394887 /nfs/dbraw/zinc/39/48/87/130394887.db2.gz XNGUNGIQEDYSER-ZZIWUOEGSA-N 1 0 488.632 4.622 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000102924835 130394914 /nfs/dbraw/zinc/39/49/14/130394914.db2.gz WXZMKBIZMFTGRI-ZHHPLPSFSA-N 1 0 470.635 4.855 50 30 JJEARO C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCC[N@@H+](C1CCN(C(=O)OCC)CC1)C2 ZINC000012278385 518251658 /nfs/dbraw/zinc/25/16/58/518251658.db2.gz IURBOETZHGHFOE-UHFFFAOYSA-N 1 0 468.619 4.941 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301891 518309302 /nfs/dbraw/zinc/30/93/02/518309302.db2.gz XHNHUQATRUROHX-HSZRJFAPSA-N 1 0 498.023 4.858 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303723 518311366 /nfs/dbraw/zinc/31/13/66/518311366.db2.gz JVBHIMSOHQSORS-HSZRJFAPSA-N 1 0 467.997 4.848 50 30 JJEARO C#CCOc1c(Br)cc([C@@H]2[NH2+]CCc3cc(OCC)c(OCC)cc32)cc1OC ZINC000020494595 518316049 /nfs/dbraw/zinc/31/60/49/518316049.db2.gz QGWLRKFYBIJAGV-QFIPXVFZSA-N 1 0 460.368 4.502 50 30 JJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC([C@@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)CC1 ZINC000011882282 518642747 /nfs/dbraw/zinc/64/27/47/518642747.db2.gz CEWILWCLPLIZHQ-LYZGTLIUSA-N 1 0 481.637 4.529 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305563 518983395 /nfs/dbraw/zinc/98/33/95/518983395.db2.gz TWAVZDPQRIWTDA-QFIPXVFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307807 518986645 /nfs/dbraw/zinc/98/66/45/518986645.db2.gz KEIYEAPGLCGEFK-QHCPKHFHSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307065 518986931 /nfs/dbraw/zinc/98/69/31/518986931.db2.gz DPINIGRNIMQFLR-QFIPXVFZSA-N 1 0 453.558 4.792 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146761 518989321 /nfs/dbraw/zinc/98/93/21/518989321.db2.gz JFMXKDOJRJWUQD-PMACEKPBSA-N 1 0 467.368 4.691 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303940 518991620 /nfs/dbraw/zinc/99/16/20/518991620.db2.gz IAWICJCBTKQWIE-HSZRJFAPSA-N 1 0 465.594 4.757 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305662 518994176 /nfs/dbraw/zinc/99/41/76/518994176.db2.gz FAONWJNMXDKQCX-HSZRJFAPSA-N 1 0 477.605 4.664 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]1)C1CCCCC1 ZINC000036207586 518995712 /nfs/dbraw/zinc/99/57/12/518995712.db2.gz SXWRIHHGKMDOCJ-JOCHJYFZSA-N 1 0 481.662 4.967 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009066881 519011930 /nfs/dbraw/zinc/01/19/30/519011930.db2.gz PRODFEWTOANZOM-IUKMQXEJSA-N 1 0 462.590 4.748 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231564 519062056 /nfs/dbraw/zinc/06/20/56/519062056.db2.gz IXWYSMNRUXZYRO-SANMLTNESA-N 1 0 492.616 4.960 50 30 JJEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](CC[C@@H](C)c3ccccc3)CC2)C1=O ZINC000011910313 519340895 /nfs/dbraw/zinc/34/08/95/519340895.db2.gz SENSPBHKTCPFKB-HLADLETHSA-N 1 0 471.645 4.839 50 30 JJEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](CC[C@H](C)c3ccccc3)CC2)C1=O ZINC000011910316 519342169 /nfs/dbraw/zinc/34/21/69/519342169.db2.gz SENSPBHKTCPFKB-QABMSTFYSA-N 1 0 471.645 4.839 50 30 JJEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009353760 519839510 /nfs/dbraw/zinc/83/95/10/519839510.db2.gz UQEVKFHPVRNJIT-IQGLISFBSA-N 1 0 462.590 4.663 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009066183 520327305 /nfs/dbraw/zinc/32/73/05/520327305.db2.gz UBQKXWBDNZZFKE-DEOSSOPVSA-N 1 0 450.579 4.739 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271527 520469829 /nfs/dbraw/zinc/46/98/29/520469829.db2.gz AORSKKPZAJSWCE-MOBKVPTQSA-N 1 0 456.608 4.691 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009178576 520470397 /nfs/dbraw/zinc/47/03/97/520470397.db2.gz NJZIWJFQLLHUNG-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 ZINC000009122130 520598269 /nfs/dbraw/zinc/59/82/69/520598269.db2.gz QURUPNXMJNOKLX-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009067556 520598735 /nfs/dbraw/zinc/59/87/35/520598735.db2.gz FWNGIXMSSPAEOU-MOBKVPTQSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009186534 520599840 /nfs/dbraw/zinc/59/98/40/520599840.db2.gz NYEHYSAEWPIHNN-NXLSWJSLSA-N 1 0 450.579 4.627 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 ZINC000020461389 520600615 /nfs/dbraw/zinc/60/06/15/520600615.db2.gz ADNLUXSBGCRWQX-HSZRJFAPSA-N 1 0 480.536 4.891 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020149996 520600856 /nfs/dbraw/zinc/60/08/56/520600856.db2.gz SBKLYQKWJWQKNO-RUZDIDTESA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000020192771 520602869 /nfs/dbraw/zinc/60/28/69/520602869.db2.gz XAJLOGCFKFVKIE-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 ZINC000009043208 520648125 /nfs/dbraw/zinc/64/81/25/520648125.db2.gz ABYAKNCRNXKXKK-HOGKFDNTSA-N 1 0 482.964 4.858 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000009068874 520648572 /nfs/dbraw/zinc/64/85/72/520648572.db2.gz DINJCUZBEXMMMO-MOBKVPTQSA-N 1 0 452.938 4.850 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009066730 520650446 /nfs/dbraw/zinc/65/04/46/520650446.db2.gz WLZYBZFBLFPJQA-SBXHHDGASA-N 1 0 464.606 4.756 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020390913 520658059 /nfs/dbraw/zinc/65/80/59/520658059.db2.gz ZZJYGABISIUHQQ-QHCPKHFHSA-N 1 0 454.542 4.533 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccc2)cc1Cl ZINC000009177275 520843005 /nfs/dbraw/zinc/84/30/05/520843005.db2.gz MUFLEIHSPVZCAT-AYWGPLOBSA-N 1 0 470.997 4.892 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009184948 520873981 /nfs/dbraw/zinc/87/39/81/520873981.db2.gz MYKQZKZJQYAFCE-OAQYLSRUSA-N 1 0 477.388 4.922 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020263146 521236481 /nfs/dbraw/zinc/23/64/81/521236481.db2.gz YCWOCXRMBKYZMI-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000016212866 522956465 /nfs/dbraw/zinc/95/64/65/522956465.db2.gz MSWHFAIYCRZDKD-QHCPKHFHSA-N 1 0 486.634 4.712 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3)cc2)c1 ZINC000009356898 524445159 /nfs/dbraw/zinc/44/51/59/524445159.db2.gz ODROJUFDGYNPHV-AREMUKBSSA-N 1 0 470.569 4.714 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000009065483 525366997 /nfs/dbraw/zinc/36/69/97/525366997.db2.gz AZNQHDBXYALAIT-XMMPIXPASA-N 1 0 468.569 4.699 50 30 JJEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735251 526021106 /nfs/dbraw/zinc/02/11/06/526021106.db2.gz KLQPBIODRYFLJF-RUZDIDTESA-N 1 0 474.557 4.697 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102509183 535417675 /nfs/dbraw/zinc/41/76/75/535417675.db2.gz IXGBQIVRHGVFKZ-NPJIAGGLSA-N 1 0 480.605 4.556 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000102647846 535507099 /nfs/dbraw/zinc/50/70/99/535507099.db2.gz VEKMSDZCCLFOSK-WZLGSTDNSA-N 1 0 483.008 4.817 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000102517589 536561844 /nfs/dbraw/zinc/56/18/44/536561844.db2.gz KPAVILHIMNYDNO-JBCNATCCSA-N 1 0 477.388 4.684 50 30 JJEARO N#Cc1c2c(c(N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)n3c4ccccc4nc13)CCC2 ZINC000006446984 554541273 /nfs/dbraw/zinc/54/12/73/554541273.db2.gz NGPUKWYSLVWPMW-UHFFFAOYSA-N 1 0 451.618 4.939 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000008920460 554817128 /nfs/dbraw/zinc/81/71/28/554817128.db2.gz XNKSKQJNCSOZCN-HOGKFDNTSA-N 1 0 497.389 4.959 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000008981144 554847025 /nfs/dbraw/zinc/84/70/25/554847025.db2.gz JAHUTPFOPLOQBB-DEOSSOPVSA-N 1 0 450.579 4.704 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000008987765 554850479 /nfs/dbraw/zinc/85/04/79/554850479.db2.gz YFHFFHJYVJSEQM-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccco3)cc2)c1 ZINC000008996489 554857351 /nfs/dbraw/zinc/85/73/51/554857351.db2.gz VKSONHFUKHBRIK-RUZDIDTESA-N 1 0 474.557 4.697 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996773 554857851 /nfs/dbraw/zinc/85/78/51/554857851.db2.gz XQKXUGDAHBGKFN-NXLSWJSLSA-N 1 0 450.579 4.581 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009007558 554860610 /nfs/dbraw/zinc/86/06/10/554860610.db2.gz LPEPJVRQLACXSF-NHFXJNLRSA-N 1 0 465.352 4.896 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000009008060 554862269 /nfs/dbraw/zinc/86/22/69/554862269.db2.gz XTPOSLGHMWZDSM-JOCHJYFZSA-N 1 0 456.608 4.621 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000013617702 555537298 /nfs/dbraw/zinc/53/72/98/555537298.db2.gz MKJAUTNVGDBYTG-NRFANRHFSA-N 1 0 477.388 4.840 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1 ZINC000020065130 555624811 /nfs/dbraw/zinc/62/48/11/555624811.db2.gz FIYRKZPDKIWVRV-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccnc1 ZINC000020101838 555634382 /nfs/dbraw/zinc/63/43/82/555634382.db2.gz ZHHNDUDQLKBIDD-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 ZINC000020132497 555657029 /nfs/dbraw/zinc/65/70/29/555657029.db2.gz VIBCMHZASZVPPX-LJQANCHMSA-N 1 0 462.015 4.724 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020133108 555657638 /nfs/dbraw/zinc/65/76/38/555657638.db2.gz HDSGSRKQKHXXHF-XMMPIXPASA-N 1 0 490.556 4.530 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020188352 555690549 /nfs/dbraw/zinc/69/05/49/555690549.db2.gz KGVRKMMJVXDZAH-DEOSSOPVSA-N 1 0 495.576 4.611 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000020190779 555691754 /nfs/dbraw/zinc/69/17/54/555691754.db2.gz GOEZBGLQUDWNQA-OAQYLSRUSA-N 1 0 471.395 4.678 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1 ZINC000020219217 555713297 /nfs/dbraw/zinc/71/32/97/555713297.db2.gz ZIRDISHJPBHCEZ-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1 ZINC000020219400 555714089 /nfs/dbraw/zinc/71/40/89/555714089.db2.gz WALYZZOYRNZDHK-DEOSSOPVSA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(Cl)cc1 ZINC000020219772 555715806 /nfs/dbraw/zinc/71/58/06/555715806.db2.gz CYWOVANAICWCCY-HSZRJFAPSA-N 1 0 480.996 4.606 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020227824 555718371 /nfs/dbraw/zinc/71/83/71/555718371.db2.gz DDLPHAYBNCNJBY-VWLOTQADSA-N 1 0 462.590 4.870 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229434 555719830 /nfs/dbraw/zinc/71/98/30/555719830.db2.gz CKFRTAZYGBJNEP-DEOSSOPVSA-N 1 0 450.579 4.786 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020232625 555723063 /nfs/dbraw/zinc/72/30/63/555723063.db2.gz JCVLVLIUIUSJHT-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020266409 555748309 /nfs/dbraw/zinc/74/83/09/555748309.db2.gz NLJJNMSMIUQTFI-VWLOTQADSA-N 1 0 464.606 4.868 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020292028 555762011 /nfs/dbraw/zinc/76/20/11/555762011.db2.gz SPWZDSXZMGYUPI-BCHFMIIMSA-N 1 0 476.617 4.883 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020328322 555774229 /nfs/dbraw/zinc/77/42/29/555774229.db2.gz CWOCDNFWLNUQKR-RUZDIDTESA-N 1 0 478.589 4.501 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000020328917 555774833 /nfs/dbraw/zinc/77/48/33/555774833.db2.gz BVTUIGDQNZQGIN-OSPHWJPCSA-N 1 0 483.008 4.974 50 30 JJEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014543199 555834363 /nfs/dbraw/zinc/83/43/63/555834363.db2.gz UIYMVANROSXWCO-OAQYLSRUSA-N 1 0 475.662 4.856 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000024081111 556119766 /nfs/dbraw/zinc/11/97/66/556119766.db2.gz OERRPRTWSBMZGN-DEOSSOPVSA-N 1 0 466.553 4.619 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000024081278 556120203 /nfs/dbraw/zinc/12/02/03/556120203.db2.gz ALMOQOKAZHKGFW-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024081196 556120383 /nfs/dbraw/zinc/12/03/83/556120383.db2.gz NPARZAQDRNSIQF-AREMUKBSSA-N 1 0 492.616 4.879 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000024081459 556120651 /nfs/dbraw/zinc/12/06/51/556120651.db2.gz DNPFRQNGCGZUBR-RUZDIDTESA-N 1 0 462.590 4.823 50 30 JJEARO Cc1ccc2[nH]cc(CC[NH2+]C[C@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@H]43)c2c1 ZINC000025185734 556204360 /nfs/dbraw/zinc/20/43/60/556204360.db2.gz GOVMAOUBHVRZCP-YGKCXGIYSA-N 1 0 479.624 4.863 50 30 JJEARO C[NH+](C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1 ZINC000028563821 556336087 /nfs/dbraw/zinc/33/60/87/556336087.db2.gz MLSAQOINCGAULQ-QFMPWRQOSA-N 1 0 453.546 4.871 50 30 in-vitro JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000036249902 569758184 /nfs/dbraw/zinc/75/81/84/569758184.db2.gz PWBLQKHDLBUSRW-VWLOTQADSA-N 1 0 461.606 4.754 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316534 569763204 /nfs/dbraw/zinc/76/32/04/569763204.db2.gz XKHGZIVDRYQHMJ-DEOSSOPVSA-N 1 0 477.580 4.589 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340395 569763789 /nfs/dbraw/zinc/76/37/89/569763789.db2.gz AIXRJYWTRSYRBU-DEOSSOPVSA-N 1 0 460.597 4.631 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345953 569768652 /nfs/dbraw/zinc/76/86/52/569768652.db2.gz MUHHFBDLEYDZHH-VWLOTQADSA-N 1 0 459.590 4.504 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345954 569768663 /nfs/dbraw/zinc/76/86/63/569768663.db2.gz MUHHFBDLEYDZHH-RUZDIDTESA-N 1 0 459.590 4.504 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346305 569769566 /nfs/dbraw/zinc/76/95/66/569769566.db2.gz AKGLHTRWOOHZDM-QHCPKHFHSA-N 1 0 453.558 4.886 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346436 569769685 /nfs/dbraw/zinc/76/96/85/569769685.db2.gz RKYSJYRUHKWTOL-XMMPIXPASA-N 1 0 465.569 4.888 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346519 569769897 /nfs/dbraw/zinc/76/98/97/569769897.db2.gz CWQZZGFWIOBREI-DEOSSOPVSA-N 1 0 461.606 4.757 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000101293966 569789817 /nfs/dbraw/zinc/78/98/17/569789817.db2.gz MKYDGDWKVOMKQZ-AYWGPLOBSA-N 1 0 468.981 4.668 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102169837 569810588 /nfs/dbraw/zinc/81/05/88/569810588.db2.gz PETQMJYSLCAWTG-ZHHPLPSFSA-N 1 0 470.997 4.748 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccs2)cc1C ZINC000102873955 569826169 /nfs/dbraw/zinc/82/61/69/569826169.db2.gz BJRRYFKMQWMHHA-AYWGPLOBSA-N 1 0 470.635 4.999 50 30 JJEARO CCOc1ccccc1NC(=NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)NCc1ccncc1 ZINC000045940086 569840351 /nfs/dbraw/zinc/84/03/51/569840351.db2.gz OLAGJCUIJGISPJ-UHFFFAOYSA-N 1 0 471.605 4.864 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105002954 569849139 /nfs/dbraw/zinc/84/91/39/569849139.db2.gz RMTVATQYHGUXJV-NOZRDPDXSA-N 1 0 495.595 4.563 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169677615 569868771 /nfs/dbraw/zinc/86/87/71/569868771.db2.gz CVRLLENKLXIKNZ-XUZZJYLKSA-N 1 0 477.605 4.593 50 30 JJEARO COc1cc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O ZINC000239174159 570049228 /nfs/dbraw/zinc/04/92/28/570049228.db2.gz PJYYDZLAGOZOGP-UHFFFAOYSA-N 1 0 478.390 4.885 50 30 JJEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000241588407 570053286 /nfs/dbraw/zinc/05/32/86/570053286.db2.gz PCYHSKLMYFGFPT-KOSHJBKYSA-N 1 0 480.659 4.865 50 30 JJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12 ZINC000252460021 570081205 /nfs/dbraw/zinc/08/12/05/570081205.db2.gz AYWGUJVWIMXXNN-MTGZYXKBSA-N 1 0 463.618 4.826 50 30 JJEARO CCOC(=O)c1c(NC(=O)C(C(=S)Nc2ccc(OC)cc2)[n+]2ccccc2)sc2c1CCC2 ZINC000003342691 194291377 /nfs/dbraw/zinc/29/13/77/194291377.db2.gz UGNGMIRIXWRJAP-UHFFFAOYSA-O 1 0 496.634 4.516 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000012619289 195056228 /nfs/dbraw/zinc/05/62/28/195056228.db2.gz KHOWTJKYGWCMGF-SANMLTNESA-N 1 0 494.632 4.959 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)cc2)cc1C ZINC000102537997 130192667 /nfs/dbraw/zinc/19/26/67/130192667.db2.gz CJDCWQZGBVNTPP-IUKMQXEJSA-N 1 0 480.605 4.643 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000102722567 130267882 /nfs/dbraw/zinc/26/78/82/130267882.db2.gz UOWONNOGKCGEHK-CJJGVWJISA-N 1 0 488.559 4.696 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102724524 130269408 /nfs/dbraw/zinc/26/94/08/130269408.db2.gz OTAPCHGVDZKWNS-IUKMQXEJSA-N 1 0 464.606 4.854 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102857679 130327078 /nfs/dbraw/zinc/32/70/78/130327078.db2.gz RROVNPCCQZUODK-HOGKFDNTSA-N 1 0 456.970 4.501 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000102926778 130398981 /nfs/dbraw/zinc/39/89/81/130398981.db2.gz KQFLWAIDUDOONZ-HOGKFDNTSA-N 1 0 456.608 4.609 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102928566 130402656 /nfs/dbraw/zinc/40/26/56/130402656.db2.gz WQXIIEHMTMRNHW-NKHPTUSLSA-N 1 0 492.616 4.562 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036302085 518302071 /nfs/dbraw/zinc/30/20/71/518302071.db2.gz CVRLLENKLXIKNZ-URXFXBBRSA-N 1 0 477.605 4.593 50 30 JJEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307591 518986048 /nfs/dbraw/zinc/98/60/48/518986048.db2.gz CZCUEAVFPISZQR-QFIPXVFZSA-N 1 0 453.558 4.792 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305103 518991842 /nfs/dbraw/zinc/99/18/42/518991842.db2.gz JZZRYANIYMCMKE-JOCHJYFZSA-N 1 0 486.012 4.545 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305566 518991981 /nfs/dbraw/zinc/99/19/81/518991981.db2.gz TWAVZDPQRIWTDA-JOCHJYFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000009271650 519010166 /nfs/dbraw/zinc/01/01/66/519010166.db2.gz RKXACKPWIQURTR-CJJGVWJISA-N 1 0 490.600 4.580 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009008456 519011862 /nfs/dbraw/zinc/01/18/62/519011862.db2.gz MANNAECTAHJGGY-MRJHHRETSA-N 1 0 475.372 4.542 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733150 519021491 /nfs/dbraw/zinc/02/14/91/519021491.db2.gz ODBRPHSIJJMRLB-RUZDIDTESA-N 1 0 462.590 4.734 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000016732518 519021531 /nfs/dbraw/zinc/02/15/31/519021531.db2.gz SODIIVNUCHKYJK-HSZRJFAPSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016752122 519044901 /nfs/dbraw/zinc/04/49/01/519044901.db2.gz IVOVMYQLMKZOKM-RUZDIDTESA-N 1 0 476.573 4.562 50 30 JJEARO C=CCn1c(SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000035526409 519235791 /nfs/dbraw/zinc/23/57/91/519235791.db2.gz RSFRTQUHYVTLJF-NVVBAYIOSA-N 1 0 496.702 4.614 50 30 JJEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](CC[C@@H](C)c3ccccc3)CC2)C1=O ZINC000011910314 519341583 /nfs/dbraw/zinc/34/15/83/519341583.db2.gz SENSPBHKTCPFKB-AYWVHJORSA-N 1 0 471.645 4.839 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009135551 520430313 /nfs/dbraw/zinc/43/03/13/520430313.db2.gz ZIRGKEDVWZGMJE-AYWGPLOBSA-N 1 0 486.634 4.699 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731287 520432608 /nfs/dbraw/zinc/43/26/08/520432608.db2.gz YMSKEQDYEQZRGN-DEOSSOPVSA-N 1 0 484.568 4.543 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009271645 520598893 /nfs/dbraw/zinc/59/88/93/520598893.db2.gz JSELYGNBHDXFNV-AYWGPLOBSA-N 1 0 454.567 4.529 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 ZINC000009186523 520652145 /nfs/dbraw/zinc/65/21/45/520652145.db2.gz VDXHLUMPQHGGOP-IUKMQXEJSA-N 1 0 464.606 4.793 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 ZINC000020358312 520658237 /nfs/dbraw/zinc/65/82/37/520658237.db2.gz DRHJKNUFYIPLJY-QHCPKHFHSA-N 1 0 462.546 4.670 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 ZINC000020358233 520659393 /nfs/dbraw/zinc/65/93/93/520659393.db2.gz PCPYPAFGYZIXAW-JOCHJYFZSA-N 1 0 456.608 4.703 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000020395024 520660581 /nfs/dbraw/zinc/66/05/81/520660581.db2.gz RHRHUSPQKALZDX-SANMLTNESA-N 1 0 485.584 4.581 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020150140 520661059 /nfs/dbraw/zinc/66/10/59/520661059.db2.gz QTAZGXTWEMDKQM-NRFANRHFSA-N 1 0 469.651 4.978 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1C ZINC000009237586 520856691 /nfs/dbraw/zinc/85/66/91/520856691.db2.gz UKGWMXHLRWKWIZ-QFIPXVFZSA-N 1 0 456.608 4.765 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(F)c2)cc1Cl ZINC000016733432 520874781 /nfs/dbraw/zinc/87/47/81/520874781.db2.gz HVOXAUJBQWFLQU-QFIPXVFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000016733456 520875216 /nfs/dbraw/zinc/87/52/16/520875216.db2.gz RCQDMIXYFMDRBI-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016735786 520906761 /nfs/dbraw/zinc/90/67/61/520906761.db2.gz HERSFEKWAUSWRQ-XMMPIXPASA-N 1 0 450.579 4.704 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009046399 521233087 /nfs/dbraw/zinc/23/30/87/521233087.db2.gz LDUOCSMIRFMXJJ-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](CC)CC ZINC000020392515 521578908 /nfs/dbraw/zinc/57/89/08/521578908.db2.gz YCMHRXHWSUMMMF-RUZDIDTESA-N 1 0 480.605 4.793 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009122839 523373774 /nfs/dbraw/zinc/37/37/74/523373774.db2.gz HHKDCGVSUQFAQS-MOBKVPTQSA-N 1 0 470.997 4.629 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000020263065 523549714 /nfs/dbraw/zinc/54/97/14/523549714.db2.gz WJYDACFEBZXQNE-OAQYLSRUSA-N 1 0 493.387 4.541 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020438146 524033841 /nfs/dbraw/zinc/03/38/41/524033841.db2.gz KXJCGIVRKRTGAR-RUZDIDTESA-N 1 0 464.606 4.814 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016212951 524055897 /nfs/dbraw/zinc/05/58/97/524055897.db2.gz GMGWGYOFQYCLGN-XMMPIXPASA-N 1 0 476.598 4.857 50 30 JJEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(C)cc2)cc1OC ZINC000016291863 524161721 /nfs/dbraw/zinc/16/17/21/524161721.db2.gz NAOFJJQBYUMJRC-UHFFFAOYSA-N 1 0 472.561 4.944 50 30 JJEARO COc1cccc(/C=C2\Oc3c(c(C)c(C[NH+]4CCCC4)c([O-])c3C[NH+]3CCCC3)C2=O)c1OC ZINC000011865251 525766517 /nfs/dbraw/zinc/76/65/17/525766517.db2.gz IWQOQDRXYBIVOA-HAHDFKILSA-N 1 0 478.589 4.526 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)ccc1OCC(C)C ZINC000016713872 526199200 /nfs/dbraw/zinc/19/92/00/526199200.db2.gz QUQFZTQMDSHSJK-DEOSSOPVSA-N 1 0 468.569 4.699 50 30 JJEARO O=C(c1ccc(Br)s1)C(C(=S)Nc1ccccc1F)[n+]1ccc(CCCO)cc1 ZINC000009539715 527590613 /nfs/dbraw/zinc/59/06/13/527590613.db2.gz PZFJLPQXLLYUBA-UHFFFAOYSA-O 1 0 494.431 4.913 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102511963 535284645 /nfs/dbraw/zinc/28/46/45/535284645.db2.gz OGELGEFVKOHVOX-NXLSWJSLSA-N 1 0 450.579 4.629 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 ZINC000102882974 535507866 /nfs/dbraw/zinc/50/78/66/535507866.db2.gz HCEMHEYMJPHYTM-SBXHHDGASA-N 1 0 462.546 4.595 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102734860 535545503 /nfs/dbraw/zinc/54/55/03/535545503.db2.gz CMJVSXOALHJJDR-NPJIAGGLSA-N 1 0 480.605 4.554 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008740761 554642879 /nfs/dbraw/zinc/64/28/79/554642879.db2.gz GYLQCEVWOQNJTJ-WOOAAIBNSA-N 1 0 451.325 4.506 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000008818096 554701441 /nfs/dbraw/zinc/70/14/41/554701441.db2.gz CKQHKAKZUVKLLU-DEOSSOPVSA-N 1 0 476.598 4.775 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000008893724 554782535 /nfs/dbraw/zinc/78/25/35/554782535.db2.gz HIQRPYXSTZNQMZ-SBXHHDGASA-N 1 0 450.579 4.546 50 30 JJEARO COc1ccc(C[N@@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC ZINC000008918142 554814204 /nfs/dbraw/zinc/81/42/04/554814204.db2.gz OIAIVSIIVUZNCT-CKIDCGGYSA-N 1 0 495.616 4.826 50 30 biogenic JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000008920461 554817139 /nfs/dbraw/zinc/81/71/39/554817139.db2.gz XNKSKQJNCSOZCN-MOBKVPTQSA-N 1 0 497.389 4.959 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000008920518 554817426 /nfs/dbraw/zinc/81/74/26/554817426.db2.gz WFWCXBLUIYJPNS-SBXHHDGASA-N 1 0 468.569 4.767 50 30 JJEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c1=O ZINC000019835651 555506802 /nfs/dbraw/zinc/50/68/02/555506802.db2.gz YUKWGVQEHZHBPB-UHFFFAOYSA-N 1 0 482.024 4.710 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000013617320 555536910 /nfs/dbraw/zinc/53/69/10/555536910.db2.gz RAHFXQAQZQPJCV-OAQYLSRUSA-N 1 0 477.388 4.840 50 30 JJEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3c(F)cccc3F)c(C#N)c(-c3cccs3)c2C1 ZINC000020000515 555577399 /nfs/dbraw/zinc/57/73/99/555577399.db2.gz OTHXANQVICGBOT-UHFFFAOYSA-N 1 0 456.543 4.679 50 30 JJEARO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCC1CC[NH+](Cc2ccccc2)CC1 ZINC000013693093 555588020 /nfs/dbraw/zinc/58/80/20/555588020.db2.gz OBEZAUJLEYEQPS-UHFFFAOYSA-N 1 0 458.631 4.624 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057795 555621143 /nfs/dbraw/zinc/62/11/43/555621143.db2.gz YRHDHUUDRWBNGQ-DEOSSOPVSA-N 1 0 450.579 4.621 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1 ZINC000020065132 555625233 /nfs/dbraw/zinc/62/52/33/555625233.db2.gz FIYRKZPDKIWVRV-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020129985 555655884 /nfs/dbraw/zinc/65/58/84/555655884.db2.gz MVHZPPDUOHTZCQ-AREMUKBSSA-N 1 0 494.632 4.959 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020190191 555691518 /nfs/dbraw/zinc/69/15/18/555691518.db2.gz JCSJDBMSAQHNAC-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020192646 555693730 /nfs/dbraw/zinc/69/37/30/555693730.db2.gz UOAQIEPFBBTSLR-SANMLTNESA-N 1 0 492.616 4.960 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(Cl)cc3)oc21 ZINC000020219412 555714131 /nfs/dbraw/zinc/71/41/31/555714131.db2.gz VXARJXSOMGFBQC-OAQYLSRUSA-N 1 0 468.937 4.625 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(Cl)cc3)oc21 ZINC000020219413 555714139 /nfs/dbraw/zinc/71/41/39/555714139.db2.gz VXARJXSOMGFBQC-NRFANRHFSA-N 1 0 468.937 4.625 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229435 555719833 /nfs/dbraw/zinc/71/98/33/555719833.db2.gz CKFRTAZYGBJNEP-XMMPIXPASA-N 1 0 450.579 4.786 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020230798 555721022 /nfs/dbraw/zinc/72/10/22/555721022.db2.gz IYLCMLUWGWYPNE-VWLOTQADSA-N 1 0 462.590 4.905 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231561 555721437 /nfs/dbraw/zinc/72/14/37/555721437.db2.gz IXWYSMNRUXZYRO-AREMUKBSSA-N 1 0 492.616 4.960 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000020263283 555745432 /nfs/dbraw/zinc/74/54/32/555745432.db2.gz IEWWJHAGTRRGNV-SANMLTNESA-N 1 0 492.616 4.960 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020266406 555748316 /nfs/dbraw/zinc/74/83/16/555748316.db2.gz NLJJNMSMIUQTFI-RUZDIDTESA-N 1 0 464.606 4.868 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000020292150 555761956 /nfs/dbraw/zinc/76/19/56/555761956.db2.gz AVVRJFIWRYFUOX-HJPURHCSSA-N 1 0 468.981 4.584 50 30 JJEARO C=CCn1c(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000012566346 556064157 /nfs/dbraw/zinc/06/41/57/556064157.db2.gz RSFRTQUHYVTLJF-BVZALQNUSA-N 1 0 496.702 4.614 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000024080606 556118696 /nfs/dbraw/zinc/11/86/96/556118696.db2.gz ORCJRMCQPHPPAS-XMMPIXPASA-N 1 0 468.569 4.843 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080848 556119536 /nfs/dbraw/zinc/11/95/36/556119536.db2.gz YGYGFPVHJVYVFX-XMMPIXPASA-N 1 0 464.606 4.831 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000024081344 556120344 /nfs/dbraw/zinc/12/03/44/556120344.db2.gz RMSMINPNFYDSIY-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024081350 556120353 /nfs/dbraw/zinc/12/03/53/556120353.db2.gz VWLHTCFRIJHAEN-AREMUKBSSA-N 1 0 492.616 4.879 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116135 556122373 /nfs/dbraw/zinc/12/23/73/556122373.db2.gz KZDIZAASPKMGHU-VWLOTQADSA-N 1 0 476.617 4.997 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000024303396 556128747 /nfs/dbraw/zinc/12/87/47/556128747.db2.gz BTBPHUAPTBVOET-DEOSSOPVSA-N 1 0 450.579 4.622 50 30 JJEARO COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000016713645 556154373 /nfs/dbraw/zinc/15/43/73/556154373.db2.gz PMQZHFBXOHKTSJ-AREMUKBSSA-N 1 0 494.632 4.959 50 30 JJEARO COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000016713643 556154399 /nfs/dbraw/zinc/15/43/99/556154399.db2.gz PMQZHFBXOHKTSJ-SANMLTNESA-N 1 0 494.632 4.959 50 30 JJEARO O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCC2)c1ccc(Br)cc1 ZINC000016976559 556194182 /nfs/dbraw/zinc/19/41/82/556194182.db2.gz GPYMGFWIMVEKMH-UHFFFAOYSA-N 1 0 461.177 4.797 50 30 JJEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1 ZINC000025183068 556203687 /nfs/dbraw/zinc/20/36/87/556203687.db2.gz GCHAOLAPUVDDIZ-VWLOTQADSA-N 1 0 479.621 4.961 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000019830420 556397616 /nfs/dbraw/zinc/39/76/16/556397616.db2.gz FOHHVQKXOXVLLL-OSPHWJPCSA-N 1 0 483.008 4.974 50 30 JJEARO C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000032622862 556452718 /nfs/dbraw/zinc/45/27/18/556452718.db2.gz LMXNYHYWURXSCP-QFIPXVFZSA-N 1 0 452.938 4.508 50 30 JJEARO CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412878 569591991 /nfs/dbraw/zinc/59/19/91/569591991.db2.gz RDMAEJUYRCPCOW-HSZRJFAPSA-N 1 0 471.605 4.683 50 30 JJEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCOc2ccc(C)cc2)CC1 ZINC000057058970 569594279 /nfs/dbraw/zinc/59/42/79/569594279.db2.gz WPMPWPJDYCXJBF-UHFFFAOYSA-N 1 0 453.590 4.739 50 30 JJEARO Cc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000061876595 569609219 /nfs/dbraw/zinc/60/92/19/569609219.db2.gz LPTWPXYGHQJICM-RUZDIDTESA-N 1 0 490.611 4.815 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316170 569762327 /nfs/dbraw/zinc/76/23/27/569762327.db2.gz KSOPLCLVQOPWPL-QFIPXVFZSA-N 1 0 483.559 4.933 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340841 569763973 /nfs/dbraw/zinc/76/39/73/569763973.db2.gz RIDAXTWIYYYFTI-DEOSSOPVSA-N 1 0 474.624 4.885 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000036341990 569765087 /nfs/dbraw/zinc/76/50/87/569765087.db2.gz YJHXVOSGLZEXEW-QPPBQGQZSA-N 1 0 477.605 4.593 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342126 569765550 /nfs/dbraw/zinc/76/55/50/569765550.db2.gz RFHOMKUYTLXYHD-DEOSSOPVSA-N 1 0 465.569 4.888 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346100 569769031 /nfs/dbraw/zinc/76/90/31/569769031.db2.gz GTBDRHQUFOBLJN-HSZRJFAPSA-N 1 0 465.569 4.888 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346132 569769067 /nfs/dbraw/zinc/76/90/67/569769067.db2.gz VNKDFJRMRNMFQM-RUZDIDTESA-N 1 0 461.606 4.750 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346306 569769529 /nfs/dbraw/zinc/76/95/29/569769529.db2.gz AKGLHTRWOOHZDM-HSZRJFAPSA-N 1 0 453.558 4.886 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346822 569770994 /nfs/dbraw/zinc/77/09/94/569770994.db2.gz JEVVDZCEKWYCSA-UPVQGACJSA-N 1 0 461.606 4.799 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102864087 569825396 /nfs/dbraw/zinc/82/53/96/569825396.db2.gz KGHHTTBHMGAFEQ-NXLSWJSLSA-N 1 0 450.579 4.582 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000102874525 569826129 /nfs/dbraw/zinc/82/61/29/569826129.db2.gz QVBQVCWPCRDOGD-JBCNATCCSA-N 1 0 477.388 4.684 50 30 JJEARO CCCCCCCC(=O)N(CC[NH+](C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102991588 569830831 /nfs/dbraw/zinc/83/08/31/569830831.db2.gz JKRSFSGBWKSQEY-UHFFFAOYSA-N 1 0 478.630 4.844 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105000724 569848944 /nfs/dbraw/zinc/84/89/44/569848944.db2.gz CVRLLENKLXIKNZ-ZJSXRUAMSA-N 1 0 477.605 4.593 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000105009258 569850435 /nfs/dbraw/zinc/85/04/35/569850435.db2.gz YJHXVOSGLZEXEW-ZJSXRUAMSA-N 1 0 477.605 4.593 50 30 JJEARO Cc1ccc(OCC[NH+]2CCN(c3cc(C(C)C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000052634619 569852451 /nfs/dbraw/zinc/85/24/51/569852451.db2.gz KBAJQYKQMBUQFU-UHFFFAOYSA-N 1 0 453.590 4.992 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000169680602 569870632 /nfs/dbraw/zinc/87/06/32/569870632.db2.gz YJHXVOSGLZEXEW-XUZZJYLKSA-N 1 0 477.605 4.593 50 30 JJEARO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000245280902 570062150 /nfs/dbraw/zinc/06/21/50/570062150.db2.gz VPARBBWJDMNOEN-XUZZJYLKSA-N 1 0 456.652 4.599 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000248058725 570073338 /nfs/dbraw/zinc/07/33/38/570073338.db2.gz TYXNDIQYGIEFHO-YIXXDRMTSA-N 1 0 465.569 4.937 50 30 JJEARO C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236051 570076500 /nfs/dbraw/zinc/07/65/00/570076500.db2.gz CFXCUZZKMOLJSJ-PXDATVDWSA-N 1 0 498.620 4.814 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009232932 124052030 /nfs/dbraw/zinc/05/20/30/124052030.db2.gz JKOBUOXPMMFOBM-IUKMQXEJSA-N 1 0 480.605 4.556 50 30 JJEARO C=CCOc1ccccc1C[NH+]1CCC(Oc2cc(OC)ccc2C(=O)N2CCCC2)CC1 ZINC000012703341 195091915 /nfs/dbraw/zinc/09/19/15/195091915.db2.gz DOWRQQAPZWNWOZ-UHFFFAOYSA-N 1 0 450.579 4.539 50 30 JJEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059415240 195399436 /nfs/dbraw/zinc/39/94/36/195399436.db2.gz QNAZEXBNVJKWBQ-PZLANSGSSA-N 1 0 479.448 4.641 50 30 biogenic JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368628 130122161 /nfs/dbraw/zinc/12/21/61/130122161.db2.gz ISKHTIOXVFPPAF-NPJIAGGLSA-N 1 0 464.606 4.971 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 ZINC000102539317 130194193 /nfs/dbraw/zinc/19/41/93/130194193.db2.gz MGOSZCRHEJLXIF-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102862204 130333931 /nfs/dbraw/zinc/33/39/31/130333931.db2.gz SFZRVAAZLROVRU-CJJGVWJISA-N 1 0 492.616 4.804 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102876358 130348114 /nfs/dbraw/zinc/34/81/14/130348114.db2.gz NUJFSZIOAZGBQK-AYWGPLOBSA-N 1 0 470.997 4.811 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000102876889 130349384 /nfs/dbraw/zinc/34/93/84/130349384.db2.gz JNOZUXKAQMAEHQ-ONQGDUAMSA-N 1 0 484.596 4.947 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102879925 130355177 /nfs/dbraw/zinc/35/51/77/130355177.db2.gz MQOVUTYKCRTMEH-ONLXDWTESA-N 1 0 476.617 4.897 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 ZINC000102891400 130372703 /nfs/dbraw/zinc/37/27/03/130372703.db2.gz HWLMUABTCRJODS-CJJGVWJISA-N 1 0 488.559 4.778 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303615 518304161 /nfs/dbraw/zinc/30/41/61/518304161.db2.gz BNSKYFHORAVCTF-QHCPKHFHSA-N 1 0 480.008 4.849 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304937 518310284 /nfs/dbraw/zinc/31/02/84/518310284.db2.gz DAVCVTCWLMFZMP-RUZDIDTESA-N 1 0 459.590 4.504 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309386 518724248 /nfs/dbraw/zinc/72/42/48/518724248.db2.gz XMAPQTDBAXUYTQ-GMAHTHKFSA-N 1 0 456.652 4.519 50 30 JJEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306019 518724298 /nfs/dbraw/zinc/72/42/98/518724298.db2.gz YGCCTOSOPDONTL-QFIPXVFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307722 518983258 /nfs/dbraw/zinc/98/32/58/518983258.db2.gz LGGGIMNRVRPVTD-QFIPXVFZSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305100 518984257 /nfs/dbraw/zinc/98/42/57/518984257.db2.gz JZZRYANIYMCMKE-QFIPXVFZSA-N 1 0 486.012 4.545 50 30 JJEARO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1c(C)nn(C(C)C)c1C)CC2 ZINC000011814699 518999641 /nfs/dbraw/zinc/99/96/41/518999641.db2.gz JXBOBANREWCBMY-SXOMAYOGSA-N 1 0 496.721 4.720 50 30 JJEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1[nH]c3c(cccc3C)c1C)CC2 ZINC000012055745 519000606 /nfs/dbraw/zinc/00/06/06/519000606.db2.gz KBDSMFQBUCFKHZ-WDYNHAJCSA-N 1 0 487.644 4.707 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009234223 519060548 /nfs/dbraw/zinc/06/05/48/519060548.db2.gz IRQUATUPDYHYMQ-AYWGPLOBSA-N 1 0 468.981 4.668 50 30 JJEARO C=CCOc1ccccc1C[NH+]1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)C2CC2)CC1 ZINC000011812925 519070498 /nfs/dbraw/zinc/07/04/98/519070498.db2.gz UHFGUZNADNFMKP-MHZLTWQESA-N 1 0 462.634 4.952 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036310287 519297727 /nfs/dbraw/zinc/29/77/27/519297727.db2.gz KEJYLEYRXCQPAG-BKMJKUGQSA-N 1 0 456.652 4.519 50 30 JJEARO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016734515 519676048 /nfs/dbraw/zinc/67/60/48/519676048.db2.gz YYIJBUDZXLRZET-DEOSSOPVSA-N 1 0 468.569 4.781 50 30 JJEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020444188 520258375 /nfs/dbraw/zinc/25/83/75/520258375.db2.gz KFRJCXCZJYNPMZ-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009329055 520259138 /nfs/dbraw/zinc/25/91/38/520259138.db2.gz HYNKXEUWXFFNCU-HUPAGYGUSA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046481 520328662 /nfs/dbraw/zinc/32/86/62/520328662.db2.gz IJHWFEKHXAFZBR-DEOSSOPVSA-N 1 0 464.606 4.913 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009046579 520419986 /nfs/dbraw/zinc/41/99/86/520419986.db2.gz ORPPJQLDNYTZEV-HOGKFDNTSA-N 1 0 456.608 4.691 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009065496 520420095 /nfs/dbraw/zinc/42/00/95/520420095.db2.gz UATOXWZXYNWBGW-SBXHHDGASA-N 1 0 468.569 4.768 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009066544 520429734 /nfs/dbraw/zinc/42/97/34/520429734.db2.gz YQRIPKUOBZYCNV-IUKMQXEJSA-N 1 0 480.605 4.638 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009301864 520430621 /nfs/dbraw/zinc/43/06/21/520430621.db2.gz BWCKSKBMKRMQKZ-AYWGPLOBSA-N 1 0 454.567 4.530 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009353247 520470145 /nfs/dbraw/zinc/47/01/45/520470145.db2.gz VRDAWKNMWOTFMQ-NXLSWJSLSA-N 1 0 450.579 4.629 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F ZINC000009274257 520596324 /nfs/dbraw/zinc/59/63/24/520596324.db2.gz JJSNBVCOBSGBNM-AYWGPLOBSA-N 1 0 480.536 4.734 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009236593 520599090 /nfs/dbraw/zinc/59/90/90/520599090.db2.gz BOSPKJKMNILGHC-NPJIAGGLSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 ZINC000020231410 520601915 /nfs/dbraw/zinc/60/19/15/520601915.db2.gz CLOFVFFLZBVJMM-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000009008257 520648210 /nfs/dbraw/zinc/64/82/10/520648210.db2.gz DINJCUZBEXMMMO-HOGKFDNTSA-N 1 0 452.938 4.850 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 ZINC000009271706 520648308 /nfs/dbraw/zinc/64/83/08/520648308.db2.gz JEIBZEBDQQUZHY-HOGKFDNTSA-N 1 0 482.964 4.858 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 ZINC000009186522 520650251 /nfs/dbraw/zinc/65/02/51/520650251.db2.gz VDXHLUMPQHGGOP-NPJIAGGLSA-N 1 0 464.606 4.793 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000009176318 520651420 /nfs/dbraw/zinc/65/14/20/520651420.db2.gz LRBWUXOMXCSRRP-NPJIAGGLSA-N 1 0 482.596 4.932 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000009042518 520857926 /nfs/dbraw/zinc/85/79/26/520857926.db2.gz KGDVKOLBBMPZOD-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)cc2)cc1C ZINC000009312504 520859317 /nfs/dbraw/zinc/85/93/17/520859317.db2.gz AUZBAIUULKYLQY-VWLOTQADSA-N 1 0 480.605 4.800 50 30 JJEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016212814 520895635 /nfs/dbraw/zinc/89/56/35/520895635.db2.gz AWBBMPLAPWPSJM-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@H]32)cc1 ZINC000035565470 521182274 /nfs/dbraw/zinc/18/22/74/521182274.db2.gz IAWHPOREQOICED-QVEYQJPYSA-N 1 0 489.641 4.837 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000009273638 521233536 /nfs/dbraw/zinc/23/35/36/521233536.db2.gz FUSDOGNPHLLHKY-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020394600 521268023 /nfs/dbraw/zinc/26/80/23/521268023.db2.gz HPWDBOFCCIAZOJ-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCn2c(C)ccc2C)CC1 ZINC000020477201 521335233 /nfs/dbraw/zinc/33/52/33/521335233.db2.gz HPGKDBZPEATPNW-UHFFFAOYSA-N 1 0 454.622 4.861 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009122837 523373351 /nfs/dbraw/zinc/37/33/51/523373351.db2.gz HHKDCGVSUQFAQS-HOGKFDNTSA-N 1 0 470.997 4.629 50 30 JJEARO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCC[NH+](C)C)cc1 ZINC000009483389 525792373 /nfs/dbraw/zinc/79/23/73/525792373.db2.gz PWOZFXIZLVBNNK-MUUNZHRXSA-N 1 0 474.649 4.679 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000009234091 526199159 /nfs/dbraw/zinc/19/91/59/526199159.db2.gz IHSPDDWTPIBENS-DEOSSOPVSA-N 1 0 468.569 4.699 50 30 JJEARO NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000009049220 527136776 /nfs/dbraw/zinc/13/67/76/527136776.db2.gz WMKYYEILQDRTTG-UHFFFAOYSA-N 1 0 465.022 4.640 50 30 JJEARO COc1ccc([C@@](C#N)(CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC ZINC000000638635 553722707 /nfs/dbraw/zinc/72/27/07/553722707.db2.gz KOAMFTIEPGPZSW-HHHXNRCGSA-N 1 0 452.595 4.977 50 30 JJEARO O=C(C[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001818640 553992930 /nfs/dbraw/zinc/99/29/30/553992930.db2.gz ZCDKFNSQGBARMP-CBKLDFKFSA-N 1 0 457.550 4.570 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 ZINC000008818051 554701527 /nfs/dbraw/zinc/70/15/27/554701527.db2.gz LMNJJPLBWLLWGY-VWLOTQADSA-N 1 0 486.616 4.618 50 30 JJEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 ZINC000008818052 554701541 /nfs/dbraw/zinc/70/15/41/554701541.db2.gz LMNJJPLBWLLWGY-RUZDIDTESA-N 1 0 486.616 4.618 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000008818075 554701581 /nfs/dbraw/zinc/70/15/81/554701581.db2.gz RAHFXQAQZQPJCV-NRFANRHFSA-N 1 0 477.388 4.840 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008837292 554738050 /nfs/dbraw/zinc/73/80/50/554738050.db2.gz GCEJVWIVVMSYJO-NPJIAGGLSA-N 1 0 492.572 4.604 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000008920381 554817174 /nfs/dbraw/zinc/81/71/74/554817174.db2.gz QRZOCEKVXBZYCS-AYWGPLOBSA-N 1 0 450.510 4.726 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008922243 554819162 /nfs/dbraw/zinc/81/91/62/554819162.db2.gz FIJYBGMWUGEJIE-XMMPIXPASA-N 1 0 464.606 4.831 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000008996545 554857141 /nfs/dbraw/zinc/85/71/41/554857141.db2.gz YCRUNARZKWFFBD-SANMLTNESA-N 1 0 488.559 4.853 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009007927 554861540 /nfs/dbraw/zinc/86/15/40/554861540.db2.gz PDBPVUUANGWNDH-SBXHHDGASA-N 1 0 450.579 4.582 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccs3)cc2)c1 ZINC000013552517 555492835 /nfs/dbraw/zinc/49/28/35/555492835.db2.gz NWCSXYYMTOVNIO-DEOSSOPVSA-N 1 0 476.598 4.775 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000013646664 555551169 /nfs/dbraw/zinc/55/11/69/555551169.db2.gz NCXKYARLIVZISH-OAQYLSRUSA-N 1 0 483.362 4.725 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000013647585 555551973 /nfs/dbraw/zinc/55/19/73/555551973.db2.gz FLJDYUVRFKGSGM-OAQYLSRUSA-N 1 0 483.362 4.725 50 30 JJEARO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019938518 555556578 /nfs/dbraw/zinc/55/65/78/555556578.db2.gz WUZHTWZKXAQKIN-JOCHJYFZSA-N 1 0 456.608 4.703 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000020066042 555625576 /nfs/dbraw/zinc/62/55/76/555625576.db2.gz DRVYESOYILYBCB-NRFANRHFSA-N 1 0 471.395 4.678 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccnc1 ZINC000020101834 555634400 /nfs/dbraw/zinc/63/44/00/555634400.db2.gz ZHHNDUDQLKBIDD-MHZLTWQESA-N 1 0 499.611 4.889 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020192643 555693670 /nfs/dbraw/zinc/69/36/70/555693670.db2.gz UOAQIEPFBBTSLR-AREMUKBSSA-N 1 0 492.616 4.960 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F ZINC000020219185 555713400 /nfs/dbraw/zinc/71/34/00/555713400.db2.gz LXGDETBTUDRIQG-QFIPXVFZSA-N 1 0 466.509 4.501 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219464 555714443 /nfs/dbraw/zinc/71/44/43/555714443.db2.gz QPGIEPUCDAUBDM-RUZDIDTESA-N 1 0 480.605 4.791 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020228435 555718999 /nfs/dbraw/zinc/71/89/99/555718999.db2.gz XLDHSPAZKIATTG-DEOSSOPVSA-N 1 0 450.579 4.784 50 30 JJEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020231250 555721331 /nfs/dbraw/zinc/72/13/31/555721331.db2.gz VFNZZBBCNKONJB-QFIPXVFZSA-N 1 0 456.970 4.657 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020231298 555721439 /nfs/dbraw/zinc/72/14/39/555721439.db2.gz PMQKZFLNEPJXPI-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020263428 555745858 /nfs/dbraw/zinc/74/58/58/555745858.db2.gz GUVDXRHLTQTBMA-QFIPXVFZSA-N 1 0 456.970 4.612 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020263461 555745869 /nfs/dbraw/zinc/74/58/69/555745869.db2.gz VAQGSFBFVXBOJR-DEOSSOPVSA-N 1 0 462.590 4.689 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020264358 555746517 /nfs/dbraw/zinc/74/65/17/555746517.db2.gz FWJIOWMEXSRFAO-QFIPXVFZSA-N 1 0 456.608 4.847 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020281344 555751976 /nfs/dbraw/zinc/75/19/76/555751976.db2.gz SFYAOXOHXGJNON-JOCHJYFZSA-N 1 0 499.405 4.544 50 30 JJEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291222 555761884 /nfs/dbraw/zinc/76/18/84/555761884.db2.gz XFLCVMDCLIYUDB-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020310738 555769604 /nfs/dbraw/zinc/76/96/04/555769604.db2.gz CTQVEYHJNVEXMD-RUZDIDTESA-N 1 0 480.605 4.800 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F ZINC000020326212 555772978 /nfs/dbraw/zinc/77/29/78/555772978.db2.gz MVCDJBFNXXJNBX-QHCPKHFHSA-N 1 0 480.536 4.891 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000020326138 555772993 /nfs/dbraw/zinc/77/29/93/555772993.db2.gz ZVZVXXMOKWOHLA-AREMUKBSSA-N 1 0 492.616 4.891 50 30 JJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCCOC)CC1 ZINC000014532156 555819591 /nfs/dbraw/zinc/81/95/91/555819591.db2.gz RFDQGHUPCOAIBT-RUZDIDTESA-N 1 0 465.638 4.625 50 30 JJEARO N#Cc1c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)sc2c1CCCC2 ZINC000022038137 555865256 /nfs/dbraw/zinc/86/52/56/555865256.db2.gz YCALTYOUXRHFFQ-UHFFFAOYSA-N 1 0 470.642 4.844 50 30 JJEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(Br)cc2s1 ZINC000012140845 555919776 /nfs/dbraw/zinc/91/97/76/555919776.db2.gz YITDWYUYGHJMDL-UHFFFAOYSA-N 1 0 457.397 4.919 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1C ZINC000024080881 556119409 /nfs/dbraw/zinc/11/94/09/556119409.db2.gz NLKNFDQNSHWMEQ-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)c(C)c1 ZINC000024080925 556119447 /nfs/dbraw/zinc/11/94/47/556119447.db2.gz CXLFSXXBBAPKMK-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)cc1C ZINC000024081045 556119832 /nfs/dbraw/zinc/11/98/32/556119832.db2.gz MSWLXBFZLPHYJJ-DEOSSOPVSA-N 1 0 468.569 4.843 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000024081275 556120195 /nfs/dbraw/zinc/12/01/95/556120195.db2.gz ALMOQOKAZHKGFW-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)cc1C ZINC000024081427 556120693 /nfs/dbraw/zinc/12/06/93/556120693.db2.gz MAFRBQBHFZDTNF-XMMPIXPASA-N 1 0 466.553 4.619 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024303456 556128767 /nfs/dbraw/zinc/12/87/67/556128767.db2.gz HHOWEKLPTIKGID-XMMPIXPASA-N 1 0 464.606 4.831 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016805799 556162043 /nfs/dbraw/zinc/16/20/43/556162043.db2.gz GXDHHXOAOBZZRY-DEOSSOPVSA-N 1 0 484.568 4.543 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000017180732 556234760 /nfs/dbraw/zinc/23/47/60/556234760.db2.gz RYNHJWWVGCVPEJ-DEOSSOPVSA-N 1 0 450.579 4.560 50 30 JJEARO Cc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000061876594 569609208 /nfs/dbraw/zinc/60/92/08/569609208.db2.gz LPTWPXYGHQJICM-VWLOTQADSA-N 1 0 490.611 4.815 50 30 JJEARO CCOC(=O)c1c2cc(Oc3ncccc3C#N)ccc2n(-c2ccc(OC)cc2)c1C[NH+](C)C ZINC000096576585 569741535 /nfs/dbraw/zinc/74/15/35/569741535.db2.gz BIUBKNNZZLJGIH-UHFFFAOYSA-N 1 0 470.529 4.936 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316089 569762145 /nfs/dbraw/zinc/76/21/45/569762145.db2.gz GXFOYWRMPNPJCZ-XMMPIXPASA-N 1 0 461.606 4.963 50 30 JJEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2C)CC1 ZINC000036340149 569763573 /nfs/dbraw/zinc/76/35/73/569763573.db2.gz BMVDAZXQXHPAEA-SANMLTNESA-N 1 0 456.634 4.800 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342098 569765485 /nfs/dbraw/zinc/76/54/85/569765485.db2.gz SNZWYXVUWPJZCH-QHCPKHFHSA-N 1 0 453.558 4.888 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346131 569768955 /nfs/dbraw/zinc/76/89/55/569768955.db2.gz VNKDFJRMRNMFQM-VWLOTQADSA-N 1 0 461.606 4.750 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346099 569769034 /nfs/dbraw/zinc/76/90/34/569769034.db2.gz GTBDRHQUFOBLJN-QHCPKHFHSA-N 1 0 465.569 4.888 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101294008 569789931 /nfs/dbraw/zinc/78/99/31/569789931.db2.gz XKZDVIWKWNTZBJ-SBXHHDGASA-N 1 0 466.553 4.544 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102931617 569828483 /nfs/dbraw/zinc/82/84/83/569828483.db2.gz NLRIHDSLOQCIHZ-ZHHPLPSFSA-N 1 0 470.997 4.845 50 30 JJEARO COc1ccc(C)cc1NC(=NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)NCc1ccncc1 ZINC000045940110 569840375 /nfs/dbraw/zinc/84/03/75/569840375.db2.gz ASIYVDCIBCEHDZ-UHFFFAOYSA-N 1 0 471.605 4.783 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104984105 569848487 /nfs/dbraw/zinc/84/84/87/569848487.db2.gz JFMXKDOJRJWUQD-VQTJNVASSA-N 1 0 467.368 4.691 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000104999207 569848870 /nfs/dbraw/zinc/84/88/70/569848870.db2.gz PWBLQKHDLBUSRW-RUZDIDTESA-N 1 0 461.606 4.754 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007572 569849890 /nfs/dbraw/zinc/84/98/90/569849890.db2.gz IYCDYFMWWNABQG-ISKFKSNPSA-N 1 0 491.632 4.847 50 30 JJEARO COc1cc2c(cc1OC)[C@@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000217496325 569880146 /nfs/dbraw/zinc/88/01/46/569880146.db2.gz BLVNXMPBYFIFNR-CFEXSODHSA-N 1 0 464.606 4.831 50 30 JJEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000245285643 570062581 /nfs/dbraw/zinc/06/25/81/570062581.db2.gz YCLLUAGTCZSCSF-ZNZRUVHSSA-O 1 0 476.547 4.875 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000102509559 130163441 /nfs/dbraw/zinc/16/34/41/130163441.db2.gz KHFOGKRNOSRUGF-CJJGVWJISA-N 1 0 492.616 4.804 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000102509567 130163951 /nfs/dbraw/zinc/16/39/51/130163951.db2.gz KHFOGKRNOSRUGF-CZNAVJSXSA-N 1 0 492.616 4.804 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102522598 130174964 /nfs/dbraw/zinc/17/49/64/130174964.db2.gz SIGNWCLYCQVWLN-MRJHHRETSA-N 1 0 455.624 4.647 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102529463 130182855 /nfs/dbraw/zinc/18/28/55/130182855.db2.gz FLQMPLTZZOWLRH-ONLXDWTESA-N 1 0 476.617 4.726 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccs3)cc2)c1 ZINC000102727616 130272064 /nfs/dbraw/zinc/27/20/64/130272064.db2.gz ZWLWLMSFLSNRHS-NXLSWJSLSA-N 1 0 476.598 4.619 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102879921 130355077 /nfs/dbraw/zinc/35/50/77/130355077.db2.gz MQOVUTYKCRTMEH-NKHPTUSLSA-N 1 0 476.617 4.897 50 30 JJEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102881896 130359504 /nfs/dbraw/zinc/35/95/04/130359504.db2.gz DWHFCGMNYUNOHL-ONLXDWTESA-N 1 0 492.616 4.562 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102886394 130367476 /nfs/dbraw/zinc/36/74/76/130367476.db2.gz NVFOSQUEYKLOEP-HOGKFDNTSA-N 1 0 456.970 4.501 50 30 JJEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102925062 130395123 /nfs/dbraw/zinc/39/51/23/130395123.db2.gz XNGUNGIQEDYSER-UVDRRRQGSA-N 1 0 488.632 4.622 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305250 518310068 /nfs/dbraw/zinc/31/00/68/518310068.db2.gz DUGZTKNUUCDFCS-HSZRJFAPSA-N 1 0 480.008 4.756 50 30 JJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12 ZINC000009353065 518660426 /nfs/dbraw/zinc/66/04/26/518660426.db2.gz AYWGUJVWIMXXNN-AVCOQLNBSA-N 1 0 463.618 4.826 50 30 biogenic JJEARO C=CCC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309385 518712466 /nfs/dbraw/zinc/71/24/66/518712466.db2.gz XMAPQTDBAXUYTQ-GGAORHGYSA-N 1 0 456.652 4.519 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000036309462 518712743 /nfs/dbraw/zinc/71/27/43/518712743.db2.gz VPARBBWJDMNOEN-QPPBQGQZSA-N 1 0 456.652 4.599 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305747 518714848 /nfs/dbraw/zinc/71/48/48/518714848.db2.gz DHTQOLYTJDOJLI-JOCHJYFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306281 518983722 /nfs/dbraw/zinc/98/37/22/518983722.db2.gz CCXXKYQQXRXYMJ-QFIPXVFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307129 518985556 /nfs/dbraw/zinc/98/55/56/518985556.db2.gz WVOSFKNQSQWJTD-QFIPXVFZSA-N 1 0 451.542 4.546 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306284 518991924 /nfs/dbraw/zinc/99/19/24/518991924.db2.gz CCXXKYQQXRXYMJ-JOCHJYFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305918 518991937 /nfs/dbraw/zinc/99/19/37/518991937.db2.gz RCEVHIXZLKKIEU-JOCHJYFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307132 518994150 /nfs/dbraw/zinc/99/41/50/518994150.db2.gz WVOSFKNQSQWJTD-JOCHJYFZSA-N 1 0 451.542 4.546 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307344 518994729 /nfs/dbraw/zinc/99/47/29/518994729.db2.gz VVLUJMSFSSCXBB-HSZRJFAPSA-N 1 0 465.569 4.794 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009008509 519008299 /nfs/dbraw/zinc/00/82/99/519008299.db2.gz YRMJTTGZZNIZCE-HOGKFDNTSA-N 1 0 489.399 4.932 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009301870 519040956 /nfs/dbraw/zinc/04/09/56/519040956.db2.gz NMDPCKWGVVTQBD-NPJIAGGLSA-N 1 0 462.590 4.713 50 30 JJEARO C=CCOc1ccccc1C[NH+]1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)C2CC2)CC1 ZINC000011812926 519071159 /nfs/dbraw/zinc/07/11/59/519071159.db2.gz UHFGUZNADNFMKP-HHHXNRCGSA-N 1 0 462.634 4.952 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036310299 519299404 /nfs/dbraw/zinc/29/94/04/519299404.db2.gz VIZBSGBYERJYNW-SHQCIBLASA-N 1 0 470.679 4.846 50 30 JJEARO C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000025757051 519305363 /nfs/dbraw/zinc/30/53/63/519305363.db2.gz UURAUHCOJAIIRQ-KWVPEQCVSA-N 1 0 493.754 4.968 50 30 in-vitro JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009270701 520430004 /nfs/dbraw/zinc/43/00/04/520430004.db2.gz YUPHURORJBUWMV-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009065497 520430835 /nfs/dbraw/zinc/43/08/35/520430835.db2.gz UATOXWZXYNWBGW-NXLSWJSLSA-N 1 0 468.569 4.768 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009271408 520469945 /nfs/dbraw/zinc/46/99/45/520469945.db2.gz RLDVTXOPGXXUKH-NXLSWJSLSA-N 1 0 468.569 4.768 50 30 JJEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1 ZINC000025181674 520493557 /nfs/dbraw/zinc/49/35/57/520493557.db2.gz LDRWSCKJLJKGGC-RUZDIDTESA-N 1 0 479.621 4.961 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009271644 520598183 /nfs/dbraw/zinc/59/81/83/520598183.db2.gz JSELYGNBHDXFNV-ZHHPLPSFSA-N 1 0 454.567 4.529 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009046098 520598539 /nfs/dbraw/zinc/59/85/39/520598539.db2.gz YINCLZHIJNDWFQ-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009065891 520650553 /nfs/dbraw/zinc/65/05/53/520650553.db2.gz PDBPVUUANGWNDH-NXLSWJSLSA-N 1 0 450.579 4.582 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000020390917 520656659 /nfs/dbraw/zinc/65/66/59/520656659.db2.gz ZZJYGABISIUHQQ-HSZRJFAPSA-N 1 0 454.542 4.533 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000020461459 520659183 /nfs/dbraw/zinc/65/91/83/520659183.db2.gz ODHNUHXFMDSQNM-AREMUKBSSA-N 1 0 485.584 4.581 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1 ZINC000020392746 520660243 /nfs/dbraw/zinc/66/02/43/520660243.db2.gz DUIIGKHRZOLQMO-XMMPIXPASA-N 1 0 450.579 4.642 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009044804 520843165 /nfs/dbraw/zinc/84/31/65/520843165.db2.gz ZNAXTRYQIHVPFE-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008987692 520857181 /nfs/dbraw/zinc/85/71/81/520857181.db2.gz MBMZDHXLGXVAOS-DEOSSOPVSA-N 1 0 495.576 4.612 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)cc1Cl ZINC000016733427 520875299 /nfs/dbraw/zinc/87/52/99/520875299.db2.gz ATWODBWNEFZUFZ-QFIPXVFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000016733422 520876426 /nfs/dbraw/zinc/87/64/26/520876426.db2.gz KWXJNMHTVGJUDA-QFIPXVFZSA-N 1 0 474.960 4.798 50 30 JJEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024146889 520895390 /nfs/dbraw/zinc/89/53/90/520895390.db2.gz YUERTUWTBISSGH-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009271388 523549109 /nfs/dbraw/zinc/54/91/09/523549109.db2.gz XJQORTPDGDWJDG-XMMPIXPASA-N 1 0 464.606 4.831 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020533539 524052393 /nfs/dbraw/zinc/05/23/93/524052393.db2.gz VURXWRXSKLJZQE-DEOSSOPVSA-N 1 0 450.579 4.566 50 30 JJEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020438141 524052748 /nfs/dbraw/zinc/05/27/48/524052748.db2.gz KXJCGIVRKRTGAR-VWLOTQADSA-N 1 0 464.606 4.814 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 ZINC000020357869 524054996 /nfs/dbraw/zinc/05/49/96/524054996.db2.gz VDRNLFOVXUSQQG-AREMUKBSSA-N 1 0 470.569 4.796 50 30 JJEARO COc1ccc(NC(=NC(=O)c2cccc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000015729055 524377700 /nfs/dbraw/zinc/37/77/00/524377700.db2.gz FEDWZCVUKXUGQH-UHFFFAOYSA-N 1 0 464.610 4.571 50 30 JJEARO Cc1ccc2[nH]cc(CC[NH2+]C[C@@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@@H]43)c2c1 ZINC000036056931 526115372 /nfs/dbraw/zinc/11/53/72/526115372.db2.gz GOVMAOUBHVRZCP-RZTQHBEHSA-N 1 0 479.624 4.863 50 30 JJEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009280242 526687629 /nfs/dbraw/zinc/68/76/29/526687629.db2.gz GSIRMIOHWQLNLY-FQEVSTJZSA-N 1 0 455.624 4.587 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102500067 536563111 /nfs/dbraw/zinc/56/31/11/536563111.db2.gz BWTQOGWBVFZPGI-NXLSWJSLSA-N 1 0 464.606 4.675 50 30 JJEARO Cc1ccccc1N1CC[NH+](CCCCN2CC(=O)C(=C3c4ccccc4-c4ccccc43)C2=O)CC1 ZINC000008399063 554573973 /nfs/dbraw/zinc/57/39/73/554573973.db2.gz HNXJPOPNQFFHRM-UHFFFAOYSA-N 1 0 491.635 4.791 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000008739497 554641178 /nfs/dbraw/zinc/64/11/78/554641178.db2.gz MKWFMWDHKSFRCG-NXLSWJSLSA-N 1 0 450.579 4.546 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008740760 554642826 /nfs/dbraw/zinc/64/28/26/554642826.db2.gz GYLQCEVWOQNJTJ-LFVOPCPISA-N 1 0 451.325 4.506 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000008743883 554647031 /nfs/dbraw/zinc/64/70/31/554647031.db2.gz YSDNRDHVDLEPJP-QHCPKHFHSA-N 1 0 470.997 4.966 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000008816951 554699272 /nfs/dbraw/zinc/69/92/72/554699272.db2.gz LARKJCMKOQHKNA-DEOSSOPVSA-N 1 0 450.579 4.622 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000008817189 554699839 /nfs/dbraw/zinc/69/98/39/554699839.db2.gz GQKALSGMBJTUDY-JBCNATCCSA-N 1 0 483.362 4.569 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1 ZINC000008905368 554799667 /nfs/dbraw/zinc/79/96/67/554799667.db2.gz RNFPPBMESSSOCU-JBCNATCCSA-N 1 0 468.575 4.657 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008922239 554819148 /nfs/dbraw/zinc/81/91/48/554819148.db2.gz FIJYBGMWUGEJIE-DEOSSOPVSA-N 1 0 464.606 4.831 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000013553108 555493216 /nfs/dbraw/zinc/49/32/16/555493216.db2.gz KYVOYVFQEKJTHU-QHCPKHFHSA-N 1 0 450.579 4.523 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)cc1C ZINC000019885386 555528703 /nfs/dbraw/zinc/52/87/03/555528703.db2.gz CEVWDYIVLHKQFV-DEOSSOPVSA-N 1 0 450.579 4.622 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000020057254 555620327 /nfs/dbraw/zinc/62/03/27/555620327.db2.gz ITCBHZWPJUPXJP-XMMPIXPASA-N 1 0 468.569 4.841 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000020065353 555625174 /nfs/dbraw/zinc/62/51/74/555625174.db2.gz TYLDWXQJXADATB-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000020066043 555625556 /nfs/dbraw/zinc/62/55/56/555625556.db2.gz DRVYESOYILYBCB-OAQYLSRUSA-N 1 0 471.395 4.678 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1 ZINC000020135665 555660034 /nfs/dbraw/zinc/66/00/34/555660034.db2.gz HPPAERXENZHIDA-JOCHJYFZSA-N 1 0 499.405 4.544 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020150106 555666310 /nfs/dbraw/zinc/66/63/10/555666310.db2.gz UWRANSRQQDBGFU-DEOSSOPVSA-N 1 0 462.546 4.752 50 30 JJEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020150160 555666333 /nfs/dbraw/zinc/66/63/33/555666333.db2.gz PBSDEPYUFSVXAU-QHCPKHFHSA-N 1 0 450.579 4.523 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000020190415 555691537 /nfs/dbraw/zinc/69/15/37/555691537.db2.gz FUPKDMYYWBRJKD-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000020193014 555693979 /nfs/dbraw/zinc/69/39/79/555693979.db2.gz BMPYWEVEBMJBQY-HXUWFJFHSA-N 1 0 482.005 4.912 50 30 JJEARO Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000020193012 555694008 /nfs/dbraw/zinc/69/40/08/555694008.db2.gz BMPYWEVEBMJBQY-FQEVSTJZSA-N 1 0 482.005 4.912 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 ZINC000020219386 555714093 /nfs/dbraw/zinc/71/40/93/555714093.db2.gz UMALFMDZVVJGLP-QHCPKHFHSA-N 1 0 462.546 4.752 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)o1 ZINC000020219385 555714144 /nfs/dbraw/zinc/71/41/44/555714144.db2.gz XQCONORIINJJRG-JOCHJYFZSA-N 1 0 466.534 4.653 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219858 555716261 /nfs/dbraw/zinc/71/62/61/555716261.db2.gz GECRYMPMSGTSAB-XMMPIXPASA-N 1 0 492.572 4.760 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020229750 555720356 /nfs/dbraw/zinc/72/03/56/555720356.db2.gz UFFROAPVAROSBL-QFIPXVFZSA-N 1 0 456.608 4.846 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccccc1 ZINC000020230023 555720672 /nfs/dbraw/zinc/72/06/72/555720672.db2.gz BMERDZCTXSEQLC-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020234380 555726168 /nfs/dbraw/zinc/72/61/68/555726168.db2.gz SUDQGBZHMPNUSZ-DEOSSOPVSA-N 1 0 468.569 4.925 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020263330 555745479 /nfs/dbraw/zinc/74/54/79/555745479.db2.gz UKCFWRMRIRIGNX-XMMPIXPASA-N 1 0 466.553 4.701 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020263517 555745779 /nfs/dbraw/zinc/74/57/79/555745779.db2.gz RDSAQELILWRDBF-DEOSSOPVSA-N 1 0 468.569 4.925 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020264482 555746434 /nfs/dbraw/zinc/74/64/34/555746434.db2.gz IPJPEAXUKWPWPD-HSZRJFAPSA-N 1 0 454.567 4.687 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020264479 555746527 /nfs/dbraw/zinc/74/65/27/555746527.db2.gz IPJPEAXUKWPWPD-QHCPKHFHSA-N 1 0 454.567 4.687 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020265328 555747719 /nfs/dbraw/zinc/74/77/19/555747719.db2.gz XUIZKHJMXOTQQI-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020265331 555747752 /nfs/dbraw/zinc/74/77/52/555747752.db2.gz XUIZKHJMXOTQQI-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020280699 555751595 /nfs/dbraw/zinc/75/15/95/555751595.db2.gz KARVHSKULFOBGT-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020308044 555763779 /nfs/dbraw/zinc/76/37/79/555763779.db2.gz AJRLPHSZEKGVEO-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020329678 555775423 /nfs/dbraw/zinc/77/54/23/555775423.db2.gz QDKIGVUCBLLYAY-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000024080744 556119016 /nfs/dbraw/zinc/11/90/16/556119016.db2.gz VIYHRPSXALZSPL-DEOSSOPVSA-N 1 0 450.579 4.622 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000024081073 556119911 /nfs/dbraw/zinc/11/99/11/556119911.db2.gz UJCNVSFCNCFOOG-RUZDIDTESA-N 1 0 462.590 4.823 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024116231 556122246 /nfs/dbraw/zinc/12/22/46/556122246.db2.gz YBXSVTHRQVYWGX-AREMUKBSSA-N 1 0 490.600 4.655 50 30 JJEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024146898 556123266 /nfs/dbraw/zinc/12/32/66/556123266.db2.gz YUERTUWTBISSGH-NIYFSFCBSA-N 1 0 492.616 4.719 50 30 JJEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016751260 556157187 /nfs/dbraw/zinc/15/71/87/556157187.db2.gz GVHABLLXNGGFCC-XHCCPWGMSA-N 1 0 498.579 4.942 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000017138654 556224412 /nfs/dbraw/zinc/22/44/12/556224412.db2.gz WSNRDWUUCQBSGI-JOCHJYFZSA-N 1 0 456.608 4.765 50 30 JJEARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000017201569 556240439 /nfs/dbraw/zinc/24/04/39/556240439.db2.gz JFFCZRKAHRYASY-OBPDLJBASA-N 1 0 451.518 4.557 50 30 JJEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000017249116 556247472 /nfs/dbraw/zinc/24/74/72/556247472.db2.gz VLTWQAGZANGYPC-UHFFFAOYSA-O 1 0 453.950 4.944 50 30 JJEARO COc1cc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O ZINC000019808961 556380218 /nfs/dbraw/zinc/38/02/18/556380218.db2.gz PJYYDZLAGOZOGP-JVWAILMASA-N 1 0 478.390 4.885 50 30 JJEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000032777005 556492316 /nfs/dbraw/zinc/49/23/16/556492316.db2.gz BXEYGBRBRZESID-UHFFFAOYSA-N 1 0 487.979 4.896 50 30 JJEARO [NH2+]=C(Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccccc1C(F)(F)F ZINC000095536693 569725748 /nfs/dbraw/zinc/72/57/48/569725748.db2.gz BPPLFBFIIOHUAO-UHFFFAOYSA-N 1 0 453.877 4.793 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301684 569759221 /nfs/dbraw/zinc/75/92/21/569759221.db2.gz CYNRVEAXZNOEBY-HSZRJFAPSA-N 1 0 498.023 4.858 50 30 JJEARO COc1ccc(CCNC2=CC(=[NH+]CCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC ZINC000100470349 569761745 /nfs/dbraw/zinc/76/17/45/569761745.db2.gz ZNSLZVOAHFJCME-GDWJVWIDSA-N 1 0 472.585 4.940 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316240 569762330 /nfs/dbraw/zinc/76/23/30/569762330.db2.gz LJCUSVJNKSCJTQ-DEOSSOPVSA-N 1 0 461.606 4.696 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cccc(C)c2)CC1 ZINC000036340574 569764021 /nfs/dbraw/zinc/76/40/21/569764021.db2.gz HFLJPONGQKTFAN-AREMUKBSSA-N 1 0 456.634 4.800 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342099 569765415 /nfs/dbraw/zinc/76/54/15/569765415.db2.gz SNZWYXVUWPJZCH-HSZRJFAPSA-N 1 0 453.558 4.888 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345815 569768187 /nfs/dbraw/zinc/76/81/87/569768187.db2.gz WKFBWIZGKBVXLM-QHCPKHFHSA-N 1 0 465.569 4.587 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346234 569769166 /nfs/dbraw/zinc/76/91/66/569769166.db2.gz HDJKWMXUXOCHHH-XMMPIXPASA-N 1 0 465.569 4.581 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102874034 569826221 /nfs/dbraw/zinc/82/62/21/569826221.db2.gz SUUSLQUEKRDVER-NPJIAGGLSA-N 1 0 498.595 4.777 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000102928734 569827407 /nfs/dbraw/zinc/82/74/07/569827407.db2.gz YBVKMFNNZSUTRT-MRJHHRETSA-N 1 0 477.388 4.684 50 30 JJEARO CCCCCCCCCC(=O)N1CCN(c2nc(C[N@H+](CC)Cc3ccccc3)cc(=O)[nH]2)CC1 ZINC000103243292 569834025 /nfs/dbraw/zinc/83/40/25/569834025.db2.gz VLGMOHPTBWGXDC-UHFFFAOYSA-N 1 0 481.685 4.581 50 30 JJEARO C=C[C@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000105004531 569850010 /nfs/dbraw/zinc/85/00/10/569850010.db2.gz KEJYLEYRXCQPAG-NVQXNPDNSA-N 1 0 456.652 4.519 50 30 JJEARO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000245309659 570063032 /nfs/dbraw/zinc/06/30/32/570063032.db2.gz FAGWXHRYXJSUFW-OIKPOIBNSA-N 1 0 450.579 4.567 50 30 JJEARO CCc1[nH+]c(C)cc(NCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1O ZINC000253499358 570101010 /nfs/dbraw/zinc/10/10/10/570101010.db2.gz FOBHGICENKVURL-ZQGOCCMTSA-N 1 0 480.649 4.902 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000012614903 195054727 /nfs/dbraw/zinc/05/47/27/195054727.db2.gz SOPTUWBRFUVANA-IBGZPJMESA-N 1 0 451.325 4.663 50 30 JJEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059415259 195399505 /nfs/dbraw/zinc/39/95/05/195399505.db2.gz BHHPFKIBWAGHLZ-KSIJMGLHSA-N 1 0 479.448 4.642 50 30 biogenic JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102484471 130138571 /nfs/dbraw/zinc/13/85/71/130138571.db2.gz JULJVUDUVIOFGY-CJJGVWJISA-N 1 0 470.569 4.557 50 30 JJEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102487919 130142011 /nfs/dbraw/zinc/14/20/11/130142011.db2.gz SYUMPUIDLXDWAB-NKHPTUSLSA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102488520 130142582 /nfs/dbraw/zinc/14/25/82/130142582.db2.gz CGVNQXBKKZVZSU-NPJIAGGLSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1 ZINC000102496467 130150635 /nfs/dbraw/zinc/15/06/35/130150635.db2.gz CBIFXMDVFCYLJG-ZHHPLPSFSA-N 1 0 470.635 4.855 50 30 JJEARO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1 ZINC000102541184 130196845 /nfs/dbraw/zinc/19/68/45/130196845.db2.gz DEIAQNIVKAQGDY-IUKMQXEJSA-N 1 0 474.557 4.540 50 30 JJEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102641735 130228964 /nfs/dbraw/zinc/22/89/64/130228964.db2.gz SYUMPUIDLXDWAB-KXCNXCNDSA-N 1 0 492.616 4.562 50 30 JJEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102641734 130228989 /nfs/dbraw/zinc/22/89/89/130228989.db2.gz SYUMPUIDLXDWAB-HUPAGYGUSA-N 1 0 492.616 4.562 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102860340 130331098 /nfs/dbraw/zinc/33/10/98/130331098.db2.gz GEJQPRPMNKQLLZ-UUALVTFQSA-N 1 0 484.596 4.866 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102881504 130358724 /nfs/dbraw/zinc/35/87/24/130358724.db2.gz BERMUHUCNHFLSX-JBCNATCCSA-N 1 0 477.388 4.766 50 30 JJEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102881893 130359330 /nfs/dbraw/zinc/35/93/30/130359330.db2.gz DWHFCGMNYUNOHL-NKHPTUSLSA-N 1 0 492.616 4.562 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102928778 130402821 /nfs/dbraw/zinc/40/28/21/130402821.db2.gz ADJSVBAHHVTZSD-ONLXDWTESA-N 1 0 492.616 4.562 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305248 518300003 /nfs/dbraw/zinc/30/00/03/518300003.db2.gz DUGZTKNUUCDFCS-QHCPKHFHSA-N 1 0 480.008 4.756 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303991 518302680 /nfs/dbraw/zinc/30/26/80/518302680.db2.gz RIGLTMCYDQBXKP-QHCPKHFHSA-N 1 0 483.559 4.720 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306708 518715439 /nfs/dbraw/zinc/71/54/39/518715439.db2.gz ZPRJDHFJCNKUPU-OAQYLSRUSA-N 1 0 453.558 4.794 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305915 518983945 /nfs/dbraw/zinc/98/39/45/518983945.db2.gz RCEVHIXZLKKIEU-QFIPXVFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302036 518992985 /nfs/dbraw/zinc/99/29/85/518992985.db2.gz PFAJHTUSMCEIGM-HSZRJFAPSA-N 1 0 465.594 4.756 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733147 519021263 /nfs/dbraw/zinc/02/12/63/519021263.db2.gz ODBRPHSIJJMRLB-VWLOTQADSA-N 1 0 462.590 4.734 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036310289 519297702 /nfs/dbraw/zinc/29/77/02/519297702.db2.gz KEJYLEYRXCQPAG-ATIYNZHBSA-N 1 0 456.652 4.519 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036308720 519298588 /nfs/dbraw/zinc/29/85/88/519298588.db2.gz NUZYSQVROPZGFH-QDPGVEIFSA-N 1 0 477.605 4.900 50 30 JJEARO C=C[C@@](C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000036310291 519299519 /nfs/dbraw/zinc/29/95/19/519299519.db2.gz PBEBVHTWVVKQFJ-YIXXDRMTSA-N 1 0 468.663 4.519 50 30 JJEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3sccc3C)CC2)C1=O ZINC000014986983 519339448 /nfs/dbraw/zinc/33/94/48/519339448.db2.gz DDZILDRBQSWCDD-MHZLTWQESA-N 1 0 463.647 4.605 50 30 JJEARO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009374016 519676139 /nfs/dbraw/zinc/67/61/39/519676139.db2.gz ZXAGDKDKVOAOGN-BCHFMIIMSA-N 1 0 492.616 4.575 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009359833 519762007 /nfs/dbraw/zinc/76/20/07/519762007.db2.gz OFVDTRJIPZJPIE-QHCPKHFHSA-N 1 0 470.997 4.905 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009244333 519778578 /nfs/dbraw/zinc/77/85/78/519778578.db2.gz OWVGMSLSGBMJFK-DEOSSOPVSA-N 1 0 464.606 4.911 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000022275822 520326031 /nfs/dbraw/zinc/32/60/31/520326031.db2.gz JSRYKILQIBYIRP-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009339594 520419599 /nfs/dbraw/zinc/41/95/99/520419599.db2.gz UBHZYQRWRRUHCY-NPJIAGGLSA-N 1 0 464.606 4.937 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020231300 520422110 /nfs/dbraw/zinc/42/21/10/520422110.db2.gz PMQKZFLNEPJXPI-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731290 520423232 /nfs/dbraw/zinc/42/32/32/520423232.db2.gz YMSKEQDYEQZRGN-XMMPIXPASA-N 1 0 484.568 4.543 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000009008568 520598363 /nfs/dbraw/zinc/59/83/63/520598363.db2.gz UXZNRZLCHHZSNM-AYWGPLOBSA-N 1 0 450.510 4.726 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009184863 520598516 /nfs/dbraw/zinc/59/85/16/520598516.db2.gz OBDGZVFAWAJKCN-NPJIAGGLSA-N 1 0 464.606 4.972 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000020133125 520599745 /nfs/dbraw/zinc/59/97/45/520599745.db2.gz JRDUSVZWPQEBHF-HSZRJFAPSA-N 1 0 450.510 4.882 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000020134089 520602812 /nfs/dbraw/zinc/60/28/12/520602812.db2.gz CXTOYVPKOWGQJG-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000009043210 520647851 /nfs/dbraw/zinc/64/78/51/520647851.db2.gz ABYAKNCRNXKXKK-MOBKVPTQSA-N 1 0 482.964 4.858 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000019771772 520657914 /nfs/dbraw/zinc/65/79/14/520657914.db2.gz GSZSJTXIOUOUJR-HXUWFJFHSA-N 1 0 475.358 4.508 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009334022 520843879 /nfs/dbraw/zinc/84/38/79/520843879.db2.gz QLEOQZUPNUGAEB-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)cc2)cc1C ZINC000009312505 520861016 /nfs/dbraw/zinc/86/10/16/520861016.db2.gz AUZBAIUULKYLQY-RUZDIDTESA-N 1 0 480.605 4.800 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000021486975 520874065 /nfs/dbraw/zinc/87/40/65/520874065.db2.gz PWYWKWXAPXVGAB-JOCHJYFZSA-N 1 0 456.970 4.577 50 30 JJEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731278 520896665 /nfs/dbraw/zinc/89/66/65/520896665.db2.gz WHZFRKPBADRSSA-VWLOTQADSA-N 1 0 498.595 4.933 50 30 JJEARO CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)cc1 ZINC000003237264 521183414 /nfs/dbraw/zinc/18/34/14/521183414.db2.gz IAWHPOREQOICED-SDCKXUNNSA-N 1 0 489.641 4.837 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009240880 521232776 /nfs/dbraw/zinc/23/27/76/521232776.db2.gz ZAYLMFRJGUCFOO-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000015228433 523552182 /nfs/dbraw/zinc/55/21/82/523552182.db2.gz YKEZAISBTWTCAJ-QHCPKHFHSA-N 1 0 468.569 4.662 50 30 JJEARO Cc1cc(C)cc(NC(=S)N=C(Nc2nc(C)cc(C)n2)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000033527451 524436848 /nfs/dbraw/zinc/43/68/48/524436848.db2.gz RMUCHWSQXJYSJQ-UHFFFAOYSA-N 1 0 467.687 4.774 50 30 JJEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009280244 526687877 /nfs/dbraw/zinc/68/78/77/526687877.db2.gz GSIRMIOHWQLNLY-HXUWFJFHSA-N 1 0 455.624 4.587 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 ZINC000102515172 535509276 /nfs/dbraw/zinc/50/92/76/535509276.db2.gz VJUPZJGCNUHWAD-LFVOPCPISA-N 1 0 462.015 4.567 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102545343 535509478 /nfs/dbraw/zinc/50/94/78/535509478.db2.gz BZGVTRNEDBCDHP-CJJGVWJISA-N 1 0 492.616 4.735 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102879077 536566052 /nfs/dbraw/zinc/56/60/52/536566052.db2.gz DIHYVADPYMNWRM-CJJGVWJISA-N 1 0 486.568 4.779 50 30 JJEARO COc1ccc(/C=N/n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000002342743 554156948 /nfs/dbraw/zinc/15/69/48/554156948.db2.gz HHTCHYVNZVXWES-RWPZCVJISA-N 1 0 457.578 4.699 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000008739598 554641203 /nfs/dbraw/zinc/64/12/03/554641203.db2.gz KMKVBBJTXNXKAV-RUZDIDTESA-N 1 0 474.557 4.615 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008817654 554700697 /nfs/dbraw/zinc/70/06/97/554700697.db2.gz ZTRRPSXDFOTZGC-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)cc1 ZINC000008837000 554737422 /nfs/dbraw/zinc/73/74/22/554737422.db2.gz IBJOILKZJPLLRE-SBXHHDGASA-N 1 0 492.572 4.604 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1 ZINC000008996585 554857359 /nfs/dbraw/zinc/85/73/59/554857359.db2.gz STFJINVUAVXYRP-JOCHJYFZSA-N 1 0 456.608 4.621 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009007979 554861828 /nfs/dbraw/zinc/86/18/28/554861828.db2.gz LFKLGCMCMUVLPH-VWLOTQADSA-N 1 0 478.589 4.569 50 30 JJEARO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000009744811 555476276 /nfs/dbraw/zinc/47/62/76/555476276.db2.gz AUNUUYKKLBUEKA-HXUWFJFHSA-N 1 0 451.592 4.826 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000013553107 555493228 /nfs/dbraw/zinc/49/32/28/555493228.db2.gz KYVOYVFQEKJTHU-HSZRJFAPSA-N 1 0 450.579 4.523 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019883375 555527672 /nfs/dbraw/zinc/52/76/72/555527672.db2.gz KQRUSFVGTYKVKN-IBGZPJMESA-N 1 0 477.786 4.633 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 ZINC000019938552 555556847 /nfs/dbraw/zinc/55/68/47/555556847.db2.gz OJFXOVIRYOHHAJ-FQEVSTJZSA-N 1 0 475.358 4.508 50 30 JJEARO CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000013759561 555612532 /nfs/dbraw/zinc/61/25/32/555612532.db2.gz LFQCUSWPHXHZJV-UHFFFAOYSA-O 1 0 459.353 4.511 50 30 JJEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020150159 555666416 /nfs/dbraw/zinc/66/64/16/555666416.db2.gz PBSDEPYUFSVXAU-HSZRJFAPSA-N 1 0 450.579 4.523 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020191906 555692999 /nfs/dbraw/zinc/69/29/99/555692999.db2.gz MZLNEGKMLNPKNL-QHCPKHFHSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020192922 555693640 /nfs/dbraw/zinc/69/36/40/555693640.db2.gz ZIFRVIJTAAPRKR-QFIPXVFZSA-N 1 0 454.592 4.623 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020219857 555716103 /nfs/dbraw/zinc/71/61/03/555716103.db2.gz GECRYMPMSGTSAB-DEOSSOPVSA-N 1 0 492.572 4.760 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020229193 555719753 /nfs/dbraw/zinc/71/97/53/555719753.db2.gz HSHGDMDBJOENDD-XMMPIXPASA-N 1 0 466.553 4.701 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 ZINC000020232102 555722111 /nfs/dbraw/zinc/72/21/11/555722111.db2.gz LJBSGUHKQNODNB-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020232631 555723070 /nfs/dbraw/zinc/72/30/70/555723070.db2.gz JCVLVLIUIUSJHT-HSZRJFAPSA-N 1 0 486.996 4.667 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020234310 555725890 /nfs/dbraw/zinc/72/58/90/555725890.db2.gz RWCLKBGDAJCKQD-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020263520 555745786 /nfs/dbraw/zinc/74/57/86/555745786.db2.gz RDSAQELILWRDBF-XMMPIXPASA-N 1 0 468.569 4.925 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020264816 555747230 /nfs/dbraw/zinc/74/72/30/555747230.db2.gz KPTIKRUVQLUGLI-DEOSSOPVSA-N 1 0 484.568 4.543 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)cc1 ZINC000020289605 555760879 /nfs/dbraw/zinc/76/08/79/555760879.db2.gz NBTOYRDPRDIEGR-DFBJGRDBSA-N 1 0 462.590 4.629 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020310721 555769490 /nfs/dbraw/zinc/76/94/90/555769490.db2.gz VINTUMNXZNWTGI-RUZDIDTESA-N 1 0 480.605 4.800 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000020328921 555774790 /nfs/dbraw/zinc/77/47/90/555774790.db2.gz BVTUIGDQNZQGIN-MZNJEOGPSA-N 1 0 483.008 4.974 50 30 JJEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014543198 555834280 /nfs/dbraw/zinc/83/42/80/555834280.db2.gz UIYMVANROSXWCO-NRFANRHFSA-N 1 0 475.662 4.856 50 30 JJEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)c1C#N ZINC000023053532 556002741 /nfs/dbraw/zinc/00/27/41/556002741.db2.gz HZYFYWGLIFLKQS-UHFFFAOYSA-N 1 0 474.561 4.730 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080750 556119056 /nfs/dbraw/zinc/11/90/56/556119056.db2.gz HPENQGNTUMARCG-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024081199 556120214 /nfs/dbraw/zinc/12/02/14/556120214.db2.gz NPARZAQDRNSIQF-SANMLTNESA-N 1 0 492.616 4.879 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000024081347 556120390 /nfs/dbraw/zinc/12/03/90/556120390.db2.gz RMSMINPNFYDSIY-QHCPKHFHSA-N 1 0 470.997 4.967 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000024081462 556120679 /nfs/dbraw/zinc/12/06/79/556120679.db2.gz REPVUEONNBETFO-QHCPKHFHSA-N 1 0 468.981 4.743 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000024116191 556122347 /nfs/dbraw/zinc/12/23/47/556122347.db2.gz RHRHBBBALGRQCM-RUZDIDTESA-N 1 0 462.590 4.788 50 30 JJEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024146894 556123284 /nfs/dbraw/zinc/12/32/84/556123284.db2.gz YUERTUWTBISSGH-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000024303415 556128808 /nfs/dbraw/zinc/12/88/08/556128808.db2.gz YTBWOGTVGMWBFT-VWLOTQADSA-N 1 0 462.590 4.788 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000016713796 556154589 /nfs/dbraw/zinc/15/45/89/556154589.db2.gz ZOIDMWYCFNURNH-HSZRJFAPSA-N 1 0 470.997 4.823 50 30 JJEARO COc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000032946184 556560806 /nfs/dbraw/zinc/56/08/06/556560806.db2.gz AUOHIGQHPYIFCO-UHFFFAOYSA-N 1 0 464.610 4.571 50 30 JJEARO CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412887 569591956 /nfs/dbraw/zinc/59/19/56/569591956.db2.gz CBLFBMXFBVFQGN-QHCPKHFHSA-N 1 0 471.605 4.539 50 30 JJEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000061997597 569609853 /nfs/dbraw/zinc/60/98/53/569609853.db2.gz BHHPFKIBWAGHLZ-JIAZJEIESA-N 1 0 479.448 4.642 50 30 biogenic JJEARO CC(C)(C)OC(=O)N1CCN(c2ccc(C(=[NH2+])NOC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000063111074 569615142 /nfs/dbraw/zinc/61/51/42/569615142.db2.gz GGQVAKPEOXOIDT-UHFFFAOYSA-N 1 0 480.609 4.519 50 30 JJEARO N#Cc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(N3CCC([NH+]4CCCCC4)CC3)c2c1 ZINC000071775261 569698072 /nfs/dbraw/zinc/69/80/72/569698072.db2.gz YBOVPZHMPKCJAJ-UHFFFAOYSA-N 1 0 478.593 4.533 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301681 569759233 /nfs/dbraw/zinc/75/92/33/569759233.db2.gz CYNRVEAXZNOEBY-QHCPKHFHSA-N 1 0 498.023 4.858 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316358 569762760 /nfs/dbraw/zinc/76/27/60/569762760.db2.gz VFJGFJMVARMKLE-DEOSSOPVSA-N 1 0 491.632 4.704 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316478 569762988 /nfs/dbraw/zinc/76/29/88/569762988.db2.gz RQPHUSOFPXXODW-QFIPXVFZSA-N 1 0 465.569 4.589 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342034 569765217 /nfs/dbraw/zinc/76/52/17/569765217.db2.gz ZOHXKVKRJZBEGS-DEOSSOPVSA-N 1 0 465.569 4.581 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345975 569768571 /nfs/dbraw/zinc/76/85/71/569768571.db2.gz YULSOLMYEJCQNV-QHCPKHFHSA-N 1 0 465.569 4.581 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346788 569770905 /nfs/dbraw/zinc/77/09/05/569770905.db2.gz PDNPOPQJHCLHJM-XMMPIXPASA-N 1 0 461.606 4.657 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102175249 569810747 /nfs/dbraw/zinc/81/07/47/569810747.db2.gz WEZNZSMYARAHCW-NPJIAGGLSA-N 1 0 464.606 4.712 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102930676 569828086 /nfs/dbraw/zinc/82/80/86/569828086.db2.gz CORYHCMSNHTIIU-MRJHHRETSA-N 1 0 477.388 4.766 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000103129386 569833110 /nfs/dbraw/zinc/83/31/10/569833110.db2.gz KYROCWMFENZHBU-IUKMQXEJSA-N 1 0 464.606 4.856 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000103129430 569833123 /nfs/dbraw/zinc/83/31/23/569833123.db2.gz MVKPAIVZTJRQRU-SBXHHDGASA-N 1 0 450.579 4.547 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104984103 569848579 /nfs/dbraw/zinc/84/85/79/569848579.db2.gz JFMXKDOJRJWUQD-WOJBJXKFSA-N 1 0 467.368 4.691 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102490209 130144565 /nfs/dbraw/zinc/14/45/65/130144565.db2.gz CCQWZQOKSDOAQM-UUALVTFQSA-N 1 0 484.596 4.866 50 30 JJEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102506169 130160454 /nfs/dbraw/zinc/16/04/54/130160454.db2.gz CNHDSVWQPPIAJS-FYPOKDMHSA-N 1 0 462.590 4.507 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102511953 130166049 /nfs/dbraw/zinc/16/60/49/130166049.db2.gz OGELGEFVKOHVOX-SBXHHDGASA-N 1 0 450.579 4.629 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102541525 130197387 /nfs/dbraw/zinc/19/73/87/130197387.db2.gz UIYWJSHQHUTNCS-NPJIAGGLSA-N 1 0 480.605 4.636 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102694053 130240603 /nfs/dbraw/zinc/24/06/03/130240603.db2.gz XBSDTSSKXPOMRV-ZHHPLPSFSA-N 1 0 470.997 4.891 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000102699761 130246029 /nfs/dbraw/zinc/24/60/29/130246029.db2.gz UHTGQVYPEPKGOA-CZNAVJSXSA-N 1 0 488.584 4.849 50 30 JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000102699768 130246040 /nfs/dbraw/zinc/24/60/40/130246040.db2.gz UHTGQVYPEPKGOA-CJJGVWJISA-N 1 0 488.584 4.849 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1 ZINC000102703464 130248789 /nfs/dbraw/zinc/24/87/89/130248789.db2.gz BPKZTSXFYURBBF-UUALVTFQSA-N 1 0 499.611 4.733 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102705470 130251305 /nfs/dbraw/zinc/25/13/05/130251305.db2.gz DECCJMDISWTDJQ-CJJGVWJISA-N 1 0 494.632 4.802 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 ZINC000102706884 130252919 /nfs/dbraw/zinc/25/29/19/130252919.db2.gz LPOHYGWUMYXIDK-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102879928 130355184 /nfs/dbraw/zinc/35/51/84/130355184.db2.gz MQOVUTYKCRTMEH-KXCNXCNDSA-N 1 0 476.617 4.897 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 ZINC000102924838 130394982 /nfs/dbraw/zinc/39/49/82/130394982.db2.gz WXZMKBIZMFTGRI-AYWGPLOBSA-N 1 0 470.635 4.855 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccnc1 ZINC000102925996 130397161 /nfs/dbraw/zinc/39/71/61/130397161.db2.gz XCTIMANDNAXWIG-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO C#CCOc1c(Br)cc([C@H]2[NH2+]CCc3cc(OCC)c(OCC)cc32)cc1OC ZINC000020494597 518314668 /nfs/dbraw/zinc/31/46/68/518314668.db2.gz QGWLRKFYBIJAGV-JOCHJYFZSA-N 1 0 460.368 4.502 50 30 JJEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871955 518931393 /nfs/dbraw/zinc/93/13/93/518931393.db2.gz MOIGOBBSAICLMG-RBBKRZOGSA-N 1 0 463.931 4.524 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009008510 519010755 /nfs/dbraw/zinc/01/07/55/519010755.db2.gz YRMJTTGZZNIZCE-MOBKVPTQSA-N 1 0 489.399 4.932 50 30 JJEARO C=CCOc1ccccc1CN1CCOc2ccc(C[NH+]3CCC(O)(c4cccnc4)CC3)cc2C1 ZINC000011880476 519070232 /nfs/dbraw/zinc/07/02/32/519070232.db2.gz FLXATJONQGQMDD-UHFFFAOYSA-N 1 0 485.628 4.525 50 30 JJEARO C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000004217557 519304809 /nfs/dbraw/zinc/30/48/09/519304809.db2.gz UURAUHCOJAIIRQ-QGLSALSOSA-N 1 0 493.754 4.968 50 30 in-man JJEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036308837 519305251 /nfs/dbraw/zinc/30/52/51/519305251.db2.gz TYXNDIQYGIEFHO-HOFKKMOUSA-N 1 0 465.569 4.937 50 30 JJEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014983138 519337751 /nfs/dbraw/zinc/33/77/51/519337751.db2.gz UFZIGESBCAFMKQ-PMERELPUSA-N 1 0 482.628 4.717 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009359836 519762031 /nfs/dbraw/zinc/76/20/31/519762031.db2.gz OFVDTRJIPZJPIE-HSZRJFAPSA-N 1 0 470.997 4.905 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009243852 519778519 /nfs/dbraw/zinc/77/85/19/519778519.db2.gz UUBSQPSUCJWNQE-QFIPXVFZSA-N 1 0 456.970 4.657 50 30 JJEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009353755 519840156 /nfs/dbraw/zinc/84/01/56/519840156.db2.gz UQEVKFHPVRNJIT-CJAUYULYSA-N 1 0 462.590 4.663 50 30 JJEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009353758 519840213 /nfs/dbraw/zinc/84/02/13/519840213.db2.gz UQEVKFHPVRNJIT-BVZFJXPGSA-N 1 0 462.590 4.663 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000022275872 520328318 /nfs/dbraw/zinc/32/83/18/520328318.db2.gz GQGXFVBCPGPDBK-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046482 520328764 /nfs/dbraw/zinc/32/87/64/520328764.db2.gz IJHWFEKHXAFZBR-XMMPIXPASA-N 1 0 464.606 4.913 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009042916 520419658 /nfs/dbraw/zinc/41/96/58/520419658.db2.gz MCPOYXDSHCDIOX-ZHHPLPSFSA-N 1 0 486.996 4.511 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000009043227 520469504 /nfs/dbraw/zinc/46/95/04/520469504.db2.gz CGGSTHOMYGJOBI-AYWGPLOBSA-N 1 0 470.997 4.892 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009066745 520650524 /nfs/dbraw/zinc/65/05/24/520650524.db2.gz WLZYBZFBLFPJQA-NXLSWJSLSA-N 1 0 464.606 4.756 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009008702 520650932 /nfs/dbraw/zinc/65/09/32/520650932.db2.gz LPEPJVRQLACXSF-YDJIHCHBSA-N 1 0 465.352 4.896 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009302133 520654777 /nfs/dbraw/zinc/65/47/77/520654777.db2.gz OMTDHDRSTNVAAN-JBCNATCCSA-N 1 0 469.651 4.821 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000020442928 520659036 /nfs/dbraw/zinc/65/90/36/520659036.db2.gz CELQZQPTZXNFAG-RUZDIDTESA-N 1 0 480.605 4.650 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009339628 520841929 /nfs/dbraw/zinc/84/19/29/520841929.db2.gz FAPQFYOYRNIYRD-IUKMQXEJSA-N 1 0 480.605 4.636 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1C ZINC000016700541 520859143 /nfs/dbraw/zinc/85/91/43/520859143.db2.gz PVZOIBVNALUVMA-RUZDIDTESA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016733453 520875527 /nfs/dbraw/zinc/87/55/27/520875527.db2.gz RCQDMIXYFMDRBI-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016212811 520896591 /nfs/dbraw/zinc/89/65/91/520896591.db2.gz AWBBMPLAPWPSJM-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020308042 521268284 /nfs/dbraw/zinc/26/82/84/521268284.db2.gz AJRLPHSZEKGVEO-VWLOTQADSA-N 1 0 480.605 4.794 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009235090 523552129 /nfs/dbraw/zinc/55/21/29/523552129.db2.gz ZFFRYNBOILHRDZ-NRFANRHFSA-N 1 0 477.388 4.840 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020292024 524033626 /nfs/dbraw/zinc/03/36/26/524033626.db2.gz SPWZDSXZMGYUPI-AFMDSPMNSA-N 1 0 476.617 4.883 50 30 JJEARO COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCC[N@@H+]5CCCC[C@H]35)CO4)C2=O)c1OC ZINC000020762351 525767340 /nfs/dbraw/zinc/76/73/40/525767340.db2.gz SXPHASSASUCBGN-KESFALLWSA-N 1 0 490.600 4.736 50 30 biogenic JJEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020390439 525789896 /nfs/dbraw/zinc/78/98/96/525789896.db2.gz BWRMCNGDVHVURD-XMMPIXPASA-N 1 0 450.579 4.560 50 30 JJEARO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCC[NH+](C)C)cc1 ZINC000009483390 525984874 /nfs/dbraw/zinc/98/48/74/525984874.db2.gz PWOZFXIZLVBNNK-NDEPHWFRSA-N 1 0 474.649 4.679 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102501348 535507993 /nfs/dbraw/zinc/50/79/93/535507993.db2.gz BEOZODYLAMHOLG-NPJIAGGLSA-N 1 0 464.606 4.936 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000102524844 535508770 /nfs/dbraw/zinc/50/87/70/535508770.db2.gz VEKMSDZCCLFOSK-GOBYDPEUSA-N 1 0 483.008 4.817 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102873567 536560913 /nfs/dbraw/zinc/56/09/13/536560913.db2.gz XUGLOHGYJRKCBE-JBCNATCCSA-N 1 0 477.388 4.684 50 30 JJEARO CCOCCCn1c(C)nc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21 ZINC000002322905 554147906 /nfs/dbraw/zinc/14/79/06/554147906.db2.gz ZKVMOYCKLLXJKR-UHFFFAOYSA-N 1 0 467.387 4.857 50 30 JJEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000008817889 554701148 /nfs/dbraw/zinc/70/11/48/554701148.db2.gz LYRRVKLFTRWFJC-AREMUKBSSA-N 1 0 470.569 4.714 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000008901044 554793986 /nfs/dbraw/zinc/79/39/86/554793986.db2.gz CYTQMRAERMUJIA-IUKMQXEJSA-N 1 0 498.595 4.777 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1 ZINC000008905372 554799712 /nfs/dbraw/zinc/79/97/12/554799712.db2.gz RNFPPBMESSSOCU-MRJHHRETSA-N 1 0 468.575 4.657 50 30 JJEARO COc1ccc(C(=O)C(C(=S)Nc2ccc(C)c(C)c2)[n+]2ccc(N(C)C)cc2)cc1OC ZINC000013298017 555372417 /nfs/dbraw/zinc/37/24/17/555372417.db2.gz SDFLIZDJPWCHOD-UHFFFAOYSA-O 1 0 464.611 4.725 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019885384 555528508 /nfs/dbraw/zinc/52/85/08/555528508.db2.gz CEVWDYIVLHKQFV-XMMPIXPASA-N 1 0 450.579 4.622 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029349 555604910 /nfs/dbraw/zinc/60/49/10/555604910.db2.gz NQBJNHJJIWRJNB-XMMPIXPASA-N 1 0 450.579 4.737 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020065658 555625158 /nfs/dbraw/zinc/62/51/58/555625158.db2.gz HRWLLMCDAKRLJI-SANMLTNESA-N 1 0 494.632 4.959 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000020100454 555633419 /nfs/dbraw/zinc/63/34/19/555633419.db2.gz HJFLDJACWFZCEB-QHCPKHFHSA-N 1 0 470.997 4.823 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 ZINC000020102707 555635022 /nfs/dbraw/zinc/63/50/22/555635022.db2.gz PSSHLODEBWZUPD-HHHXNRCGSA-N 1 0 499.611 4.889 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(Cl)c1 ZINC000020132178 555656853 /nfs/dbraw/zinc/65/68/53/555656853.db2.gz FRGPCWBQFZCSQM-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020193529 555694889 /nfs/dbraw/zinc/69/48/89/555694889.db2.gz JYTGYOVZDFLFGW-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020219463 555714351 /nfs/dbraw/zinc/71/43/51/555714351.db2.gz QPGIEPUCDAUBDM-VWLOTQADSA-N 1 0 480.605 4.791 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020219451 555714531 /nfs/dbraw/zinc/71/45/31/555714531.db2.gz NNQYNWYJVCRKMT-SANMLTNESA-N 1 0 490.600 4.736 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228171 555718764 /nfs/dbraw/zinc/71/87/64/555718764.db2.gz OEMLQIQLIMYEQI-QFIPXVFZSA-N 1 0 456.970 4.659 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020229023 555719773 /nfs/dbraw/zinc/71/97/73/555719773.db2.gz RRMUOFGGSNJBBP-RUZDIDTESA-N 1 0 480.605 4.794 50 30 JJEARO C(#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)COCCOCc1ccccc1 ZINC000020229293 555719804 /nfs/dbraw/zinc/71/98/04/555719804.db2.gz GXWQKAIQEMTCAT-UHFFFAOYSA-N 1 0 454.614 4.630 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020230027 555720623 /nfs/dbraw/zinc/72/06/23/555720623.db2.gz NFHSVLNWEJVJPY-DEOSSOPVSA-N 1 0 450.579 4.704 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000020230491 555721119 /nfs/dbraw/zinc/72/11/19/555721119.db2.gz RHZXPWISJZMWCE-FQEVSTJZSA-N 1 0 463.361 4.532 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020231430 555721395 /nfs/dbraw/zinc/72/13/95/555721395.db2.gz XHQBNCNTOJEHOZ-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020231683 555721694 /nfs/dbraw/zinc/72/16/94/555721694.db2.gz GREQBJSVISQCNC-XMMPIXPASA-N 1 0 450.579 4.702 50 30 JJEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020232871 555723649 /nfs/dbraw/zinc/72/36/49/555723649.db2.gz INAFKROLGSUXPW-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020263464 555745894 /nfs/dbraw/zinc/74/58/94/555745894.db2.gz VAQGSFBFVXBOJR-XMMPIXPASA-N 1 0 462.590 4.689 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020264300 555746428 /nfs/dbraw/zinc/74/64/28/555746428.db2.gz BZBKUBHYGCQDEO-JOCHJYFZSA-N 1 0 454.592 4.623 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020264297 555746562 /nfs/dbraw/zinc/74/65/62/555746562.db2.gz BZBKUBHYGCQDEO-QFIPXVFZSA-N 1 0 454.592 4.623 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020266917 555748346 /nfs/dbraw/zinc/74/83/46/555748346.db2.gz RGHKQKGMZCKCEH-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000020292153 555761790 /nfs/dbraw/zinc/76/17/90/555761790.db2.gz AVVRJFIWRYFUOX-QMHKHESXSA-N 1 0 468.981 4.584 50 30 JJEARO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291219 555761855 /nfs/dbraw/zinc/76/18/55/555761855.db2.gz XFLCVMDCLIYUDB-BCHFMIIMSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291216 555761988 /nfs/dbraw/zinc/76/19/88/555761988.db2.gz XFLCVMDCLIYUDB-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccc(C)cc1 ZINC000020309951 555767752 /nfs/dbraw/zinc/76/77/52/555767752.db2.gz NJKCNCMIZKQTDM-XMMPIXPASA-N 1 0 450.579 4.628 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020310717 555769529 /nfs/dbraw/zinc/76/95/29/555769529.db2.gz VINTUMNXZNWTGI-VWLOTQADSA-N 1 0 480.605 4.800 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080747 556119109 /nfs/dbraw/zinc/11/91/09/556119109.db2.gz HPENQGNTUMARCG-HSZRJFAPSA-N 1 0 470.997 4.967 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024081051 556119899 /nfs/dbraw/zinc/11/98/99/556119899.db2.gz TUVXMHAYMKPIRC-VWLOTQADSA-N 1 0 480.605 4.713 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)c(C)c1 ZINC000024081151 556120361 /nfs/dbraw/zinc/12/03/61/556120361.db2.gz KLOZKTBPZIZFGG-XMMPIXPASA-N 1 0 466.553 4.619 50 30 JJEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000024081249 556120372 /nfs/dbraw/zinc/12/03/72/556120372.db2.gz RHKFORNIPNXYRY-SANMLTNESA-N 1 0 490.600 4.655 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024116148 556122260 /nfs/dbraw/zinc/12/22/60/556122260.db2.gz XQIKAFQWUBITAG-AREMUKBSSA-N 1 0 491.632 4.546 50 30 JJEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000016713798 556155041 /nfs/dbraw/zinc/15/50/41/556155041.db2.gz ZOIDMWYCFNURNH-QHCPKHFHSA-N 1 0 470.997 4.823 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000016734816 556155959 /nfs/dbraw/zinc/15/59/59/556155959.db2.gz HFQBOICUOAEBEW-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016751266 556157165 /nfs/dbraw/zinc/15/71/65/556157165.db2.gz GVHABLLXNGGFCC-WINIVTDRSA-N 1 0 498.579 4.942 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016805801 556162123 /nfs/dbraw/zinc/16/21/23/556162123.db2.gz GXDHHXOAOBZZRY-XMMPIXPASA-N 1 0 484.568 4.543 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc2ccccc21 ZINC000026842374 556264478 /nfs/dbraw/zinc/26/44/78/556264478.db2.gz PIFDZMHBXLXJFU-AREMUKBSSA-N 1 0 486.568 4.531 50 30 JJEARO CCOc1ccc(C[NH+]2CCN(c3c(CC)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000019809195 556380138 /nfs/dbraw/zinc/38/01/38/556380138.db2.gz AKTDJTNBHMCMIV-UHFFFAOYSA-N 1 0 453.590 4.951 50 30 JJEARO CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412876 569591898 /nfs/dbraw/zinc/59/18/98/569591898.db2.gz RDMAEJUYRCPCOW-QHCPKHFHSA-N 1 0 471.605 4.683 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(C)C(C)C)Cc1cccc(C)c1 ZINC000036249916 569758167 /nfs/dbraw/zinc/75/81/67/569758167.db2.gz CWKOOEZNWXFYSW-VWLOTQADSA-N 1 0 461.606 4.508 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316171 569762421 /nfs/dbraw/zinc/76/24/21/569762421.db2.gz KSOPLCLVQOPWPL-JOCHJYFZSA-N 1 0 483.559 4.933 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342063 569765220 /nfs/dbraw/zinc/76/52/20/569765220.db2.gz MHRBFSHNYXINQS-HSZRJFAPSA-N 1 0 453.558 4.886 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccs2)cc1C ZINC000102873957 569826269 /nfs/dbraw/zinc/82/62/69/569826269.db2.gz BJRRYFKMQWMHHA-ZHHPLPSFSA-N 1 0 470.635 4.999 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102928575 569827138 /nfs/dbraw/zinc/82/71/38/569827138.db2.gz WQXIIEHMTMRNHW-KXCNXCNDSA-N 1 0 492.616 4.562 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102928571 569827143 /nfs/dbraw/zinc/82/71/43/569827143.db2.gz WQXIIEHMTMRNHW-HUPAGYGUSA-N 1 0 492.616 4.562 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102928776 569827473 /nfs/dbraw/zinc/82/74/73/569827473.db2.gz ADJSVBAHHVTZSD-NKHPTUSLSA-N 1 0 492.616 4.562 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102932996 569828971 /nfs/dbraw/zinc/82/89/71/569828971.db2.gz RCLCUIVTGAYIIP-NPJIAGGLSA-N 1 0 464.606 4.856 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105006874 569849916 /nfs/dbraw/zinc/84/99/16/569849916.db2.gz RQMSSRYXCQMBLU-ISKFKSNPSA-N 1 0 461.606 4.838 50 30 JJEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000245280893 570062106 /nfs/dbraw/zinc/06/21/06/570062106.db2.gz VOBLLEBQDQYVLJ-DHIUTWEWSA-N 1 0 495.595 4.563 50 30 JJEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000245285640 570062589 /nfs/dbraw/zinc/06/25/89/570062589.db2.gz YCLLUAGTCZSCSF-SVGJTRDOSA-O 1 0 476.547 4.875 50 30 JJEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000012619292 195056160 /nfs/dbraw/zinc/05/61/60/195056160.db2.gz KHOWTJKYGWCMGF-AREMUKBSSA-N 1 0 494.632 4.959 50 30 JJEARO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102529453 130182883 /nfs/dbraw/zinc/18/28/83/130182883.db2.gz FLQMPLTZZOWLRH-NKHPTUSLSA-N 1 0 476.617 4.726 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 ZINC000102539324 130194170 /nfs/dbraw/zinc/19/41/70/130194170.db2.gz MGOSZCRHEJLXIF-ONQGDUAMSA-N 1 0 499.611 4.733 50 30 JJEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)cc2)c1 ZINC000102711616 130258165 /nfs/dbraw/zinc/25/81/65/130258165.db2.gz VDLVGVXWSVXOTO-ONQGDUAMSA-N 1 0 484.596 4.947 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102890867 130372198 /nfs/dbraw/zinc/37/21/98/130372198.db2.gz XBKBJIUZVQFKDN-SBXHHDGASA-N 1 0 468.569 4.624 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c(C)c1 ZINC000102926774 130398848 /nfs/dbraw/zinc/39/88/48/130398848.db2.gz KQFLWAIDUDOONZ-MOBKVPTQSA-N 1 0 456.608 4.609 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301889 518298641 /nfs/dbraw/zinc/29/86/41/518298641.db2.gz XHNHUQATRUROHX-QHCPKHFHSA-N 1 0 498.023 4.858 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246133 518298731 /nfs/dbraw/zinc/29/87/31/518298731.db2.gz ASNNKAHTNLEGQX-MHZLTWQESA-N 1 0 487.644 4.763 50 30 JJEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305061 518300410 /nfs/dbraw/zinc/30/04/10/518300410.db2.gz MNKFWUSRKKJVMK-QFIPXVFZSA-N 1 0 480.008 4.756 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305064 518310489 /nfs/dbraw/zinc/31/04/89/518310489.db2.gz MNKFWUSRKKJVMK-JOCHJYFZSA-N 1 0 480.008 4.756 50 30 JJEARO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000036309541 518714305 /nfs/dbraw/zinc/71/43/05/518714305.db2.gz DRYQRDKAMSGNRH-ZJSXRUAMSA-N 1 0 456.652 4.599 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306016 518716834 /nfs/dbraw/zinc/71/68/34/518716834.db2.gz YGCCTOSOPDONTL-JOCHJYFZSA-N 1 0 465.594 4.664 50 30 JJEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871954 518920590 /nfs/dbraw/zinc/92/05/90/518920590.db2.gz MOIGOBBSAICLMG-IFMALSPDSA-N 1 0 463.931 4.524 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304561 518982767 /nfs/dbraw/zinc/98/27/67/518982767.db2.gz UITKBEOPXAIZRU-QHCPKHFHSA-N 1 0 465.594 4.757 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305457 518986410 /nfs/dbraw/zinc/98/64/10/518986410.db2.gz PHHRVNUHEVQDEX-QFIPXVFZSA-N 1 0 465.594 4.662 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036306838 518986480 /nfs/dbraw/zinc/98/64/80/518986480.db2.gz VOBLLEBQDQYVLJ-GOTSBHOMSA-N 1 0 495.595 4.563 50 30 JJEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307594 518992367 /nfs/dbraw/zinc/99/23/67/518992367.db2.gz CZCUEAVFPISZQR-JOCHJYFZSA-N 1 0 453.558 4.792 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009066876 519008640 /nfs/dbraw/zinc/00/86/40/519008640.db2.gz PRODFEWTOANZOM-NPJIAGGLSA-N 1 0 462.590 4.748 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000020281393 519018543 /nfs/dbraw/zinc/01/85/43/519018543.db2.gz IODGCDNQPPIWDG-VWLOTQADSA-N 1 0 478.589 4.570 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000016732515 519020773 /nfs/dbraw/zinc/02/07/73/519020773.db2.gz SODIIVNUCHKYJK-QHCPKHFHSA-N 1 0 468.981 4.825 50 30 JJEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009123664 519057482 /nfs/dbraw/zinc/05/74/82/519057482.db2.gz SXMFUYUBLWCQDY-CJJGVWJISA-N 1 0 492.616 4.804 50 30 JJEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cn(C)nc2C)CC1 ZINC000012327164 519243064 /nfs/dbraw/zinc/24/30/64/519243064.db2.gz NCSRXWZGLWMYGO-UHFFFAOYSA-N 1 0 457.047 4.831 50 30 JJEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012218702 519329520 /nfs/dbraw/zinc/32/95/20/519329520.db2.gz KUAUFLOUYYCFQZ-XMMPIXPASA-N 1 0 484.562 4.746 50 30 JJEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3sccc3C)CC2)C1=O ZINC000014986985 519340251 /nfs/dbraw/zinc/34/02/51/519340251.db2.gz DDZILDRBQSWCDD-HHHXNRCGSA-N 1 0 463.647 4.605 50 30 JJEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009329049 519761947 /nfs/dbraw/zinc/76/19/47/519761947.db2.gz JRPQYMDFRHTTBM-QFIPXVFZSA-N 1 0 456.970 4.515 50 30 JJEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009460760 519778539 /nfs/dbraw/zinc/77/85/39/519778539.db2.gz WSKIAMAXQNXAGW-NRFANRHFSA-N 1 0 477.388 4.921 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009042469 520326423 /nfs/dbraw/zinc/32/64/23/520326423.db2.gz IBMSTBDXBBZRKO-VWLOTQADSA-N 1 0 480.605 4.793 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009044021 520464514 /nfs/dbraw/zinc/46/45/14/520464514.db2.gz WMTAWLMWUYAYHG-NPJIAGGLSA-N 1 0 464.606 4.937 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(Cl)c1 ZINC000009273409 520598063 /nfs/dbraw/zinc/59/80/63/520598063.db2.gz ZFXVWEXYNHRYGE-HOGKFDNTSA-N 1 0 456.970 4.502 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020149804 520600805 /nfs/dbraw/zinc/60/08/05/520600805.db2.gz GTKXFWKMEQHQMU-QHCPKHFHSA-N 1 0 477.517 4.651 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)o1 ZINC000020230698 520602229 /nfs/dbraw/zinc/60/22/29/520602229.db2.gz FSCXWDRKAWHEPD-OAQYLSRUSA-N 1 0 460.958 4.560 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000009046595 520650162 /nfs/dbraw/zinc/65/01/62/520650162.db2.gz LRBWUXOMXCSRRP-IUKMQXEJSA-N 1 0 482.596 4.932 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 ZINC000020358313 520655741 /nfs/dbraw/zinc/65/57/41/520655741.db2.gz DRHJKNUFYIPLJY-HSZRJFAPSA-N 1 0 462.546 4.670 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020358363 520656585 /nfs/dbraw/zinc/65/65/85/520656585.db2.gz VKZYKQZFVNZMHU-DEOSSOPVSA-N 1 0 468.569 4.781 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000020392743 520656922 /nfs/dbraw/zinc/65/69/22/520656922.db2.gz DUIIGKHRZOLQMO-DEOSSOPVSA-N 1 0 450.579 4.642 50 30 JJEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccc2F)cc1 ZINC000016267860 520873032 /nfs/dbraw/zinc/87/30/32/520873032.db2.gz FGUHTMIRTVSHEF-QHCPKHFHSA-N 1 0 454.542 4.535 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020329673 521237710 /nfs/dbraw/zinc/23/77/10/521237710.db2.gz QDKIGVUCBLLYAY-AFMDSPMNSA-N 1 0 492.616 4.719 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020263648 521267942 /nfs/dbraw/zinc/26/79/42/521267942.db2.gz OPQBKMWUMMSEDZ-VWLOTQADSA-N 1 0 498.595 4.933 50 30 JJEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020357490 521590078 /nfs/dbraw/zinc/59/00/78/521590078.db2.gz DPRYADPGUYVWKD-VWLOTQADSA-N 1 0 480.605 4.650 50 30 JJEARO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000016212869 522917211 /nfs/dbraw/zinc/91/72/11/522917211.db2.gz MSWHFAIYCRZDKD-HSZRJFAPSA-N 1 0 486.634 4.712 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000009070504 523551366 /nfs/dbraw/zinc/55/13/66/523551366.db2.gz DBYHHJVVSRBEJC-NRFANRHFSA-N 1 0 477.388 4.840 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000009070508 523553242 /nfs/dbraw/zinc/55/32/42/523553242.db2.gz DBYHHJVVSRBEJC-OAQYLSRUSA-N 1 0 477.388 4.840 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000020150184 524054959 /nfs/dbraw/zinc/05/49/59/524054959.db2.gz FLJDYUVRFKGSGM-NRFANRHFSA-N 1 0 483.362 4.725 50 30 JJEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)oc21 ZINC000009046606 524256210 /nfs/dbraw/zinc/25/62/10/524256210.db2.gz CEACRKDJZAHIER-SBXHHDGASA-N 1 0 476.573 4.938 50 30 JJEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009070282 524745704 /nfs/dbraw/zinc/74/57/04/524745704.db2.gz MSWICURCZOAXAJ-RUZDIDTESA-N 1 0 480.605 4.568 50 30 JJEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009070280 524801782 /nfs/dbraw/zinc/80/17/82/524801782.db2.gz MSWICURCZOAXAJ-VWLOTQADSA-N 1 0 480.605 4.568 50 30 JJEARO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1 ZINC000009354294 525172760 /nfs/dbraw/zinc/17/27/60/525172760.db2.gz JTORLWVMONVVHK-RUZDIDTESA-N 1 0 474.557 4.697 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000102524852 535509110 /nfs/dbraw/zinc/50/91/10/535509110.db2.gz VEKMSDZCCLFOSK-VAGBDARLSA-N 1 0 483.008 4.817 50 30 JJEARO COc1ccc([C@](C#N)(CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC ZINC000000638640 553722718 /nfs/dbraw/zinc/72/27/18/553722718.db2.gz KOAMFTIEPGPZSW-MHZLTWQESA-N 1 0 452.595 4.977 50 30 JJEARO COc1cc(C)c(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(C)c1C ZINC000001280392 553939608 /nfs/dbraw/zinc/93/96/08/553939608.db2.gz HIZIDNYOIHJUDB-HYGBKTPJSA-N 1 0 452.571 4.704 50 30 biogenic JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000008743884 554646971 /nfs/dbraw/zinc/64/69/71/554646971.db2.gz YSDNRDHVDLEPJP-HSZRJFAPSA-N 1 0 470.997 4.966 50 30 JJEARO Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(C)c2C)NC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000008776578 554674449 /nfs/dbraw/zinc/67/44/49/554674449.db2.gz YZVQPBPPPUWUPB-UHFFFAOYSA-N 1 0 467.687 4.774 50 30 JJEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000008816952 554699214 /nfs/dbraw/zinc/69/92/14/554699214.db2.gz LARKJCMKOQHKNA-XMMPIXPASA-N 1 0 450.579 4.622 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008818171 554701688 /nfs/dbraw/zinc/70/16/88/554701688.db2.gz ZTRRPSXDFOTZGC-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 ZINC000008901170 554794210 /nfs/dbraw/zinc/79/42/10/554794210.db2.gz VJUPZJGCNUHWAD-WOOAAIBNSA-N 1 0 462.015 4.567 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000013598879 555529746 /nfs/dbraw/zinc/52/97/46/555529746.db2.gz IHSPDDWTPIBENS-XMMPIXPASA-N 1 0 468.569 4.699 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000019938312 555556144 /nfs/dbraw/zinc/55/61/44/555556144.db2.gz VUXHPRSPHSKLAF-VWLOTQADSA-N 1 0 476.617 4.997 50 30 JJEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000019938540 555556822 /nfs/dbraw/zinc/55/68/22/555556822.db2.gz VXSLNFATZPZVMH-JOCHJYFZSA-N 1 0 456.608 4.847 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1F ZINC000020057484 555620345 /nfs/dbraw/zinc/62/03/45/555620345.db2.gz RLLURUCXPKOJAG-HSZRJFAPSA-N 1 0 454.542 4.533 50 30 JJEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000013800816 555621460 /nfs/dbraw/zinc/62/14/60/555621460.db2.gz KQRUSFVGTYKVKN-LJQANCHMSA-N 1 0 477.786 4.633 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000020103320 555635594 /nfs/dbraw/zinc/63/55/94/555635594.db2.gz PBIOQYWAPGXTIS-SANMLTNESA-N 1 0 488.559 4.853 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020129854 555655406 /nfs/dbraw/zinc/65/54/06/555655406.db2.gz VHTKJIGJHIXVIV-QFIPXVFZSA-N 1 0 456.970 4.577 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020133105 555657549 /nfs/dbraw/zinc/65/75/49/555657549.db2.gz HDSGSRKQKHXXHF-DEOSSOPVSA-N 1 0 490.556 4.530 50 30 JJEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020150066 555666019 /nfs/dbraw/zinc/66/60/19/555666019.db2.gz SCTRKXLZNFSKJM-QHCPKHFHSA-N 1 0 486.996 4.667 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000020190420 555691462 /nfs/dbraw/zinc/69/14/62/555691462.db2.gz FUPKDMYYWBRJKD-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228174 555718665 /nfs/dbraw/zinc/71/86/65/555718665.db2.gz OEMLQIQLIMYEQI-JOCHJYFZSA-N 1 0 456.970 4.659 50 30 JJEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020229687 555720213 /nfs/dbraw/zinc/72/02/13/555720213.db2.gz WDDBEAGFCBSGHC-VWLOTQADSA-N 1 0 462.590 4.870 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020264660 555746849 /nfs/dbraw/zinc/74/68/49/555746849.db2.gz XTFQPTZNAIVJNW-QHCPKHFHSA-N 1 0 454.542 4.533 50 30 JJEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020264819 555747241 /nfs/dbraw/zinc/74/72/41/555747241.db2.gz KPTIKRUVQLUGLI-XMMPIXPASA-N 1 0 484.568 4.543 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)cc1 ZINC000020289613 555760915 /nfs/dbraw/zinc/76/09/15/555760915.db2.gz NBTOYRDPRDIEGR-CLOONOSVSA-N 1 0 462.590 4.629 50 30 JJEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000020328908 555774839 /nfs/dbraw/zinc/77/48/39/555774839.db2.gz BVTUIGDQNZQGIN-XDHUDOTRSA-N 1 0 483.008 4.974 50 30 JJEARO Cc1ccc(-c2ccc(CCC(=O)NCC[NH+]3CCCC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023429537 556055133 /nfs/dbraw/zinc/05/51/33/556055133.db2.gz WNCLLJUAPMCVQW-UHFFFAOYSA-N 1 0 454.618 4.972 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)cc1C ZINC000024081424 556120703 /nfs/dbraw/zinc/12/07/03/556120703.db2.gz MAFRBQBHFZDTNF-DEOSSOPVSA-N 1 0 466.553 4.619 50 30 JJEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000024303389 556128759 /nfs/dbraw/zinc/12/87/59/556128759.db2.gz BTBPHUAPTBVOET-XMMPIXPASA-N 1 0 450.579 4.622 50 30 JJEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000016729484 556155010 /nfs/dbraw/zinc/15/50/10/556155010.db2.gz KAIGWOLQGPSXRT-HXUWFJFHSA-N 1 0 481.351 4.671 50 30 JJEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(OCC)c2)cc1 ZINC000016734459 556155687 /nfs/dbraw/zinc/15/56/87/556155687.db2.gz DSVFTLLJUCRNEN-RUZDIDTESA-N 1 0 478.589 4.570 50 30 JJEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc2ccccc21 ZINC000026842368 556264503 /nfs/dbraw/zinc/26/45/03/556264503.db2.gz PIFDZMHBXLXJFU-SANMLTNESA-N 1 0 486.568 4.531 50 30 JJEARO C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000032622864 556452749 /nfs/dbraw/zinc/45/27/49/556452749.db2.gz LMXNYHYWURXSCP-JOCHJYFZSA-N 1 0 452.938 4.508 50 30 JJEARO C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000032622859 556452796 /nfs/dbraw/zinc/45/27/96/556452796.db2.gz SQXLMDKOFLIBHB-DEOSSOPVSA-N 1 0 496.991 4.907 50 30 JJEARO CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412889 569591960 /nfs/dbraw/zinc/59/19/60/569591960.db2.gz CBLFBMXFBVFQGN-HSZRJFAPSA-N 1 0 471.605 4.539 50 30 JJEARO Cc1cc(C)cc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000061899895 569609292 /nfs/dbraw/zinc/60/92/92/569609292.db2.gz CEHUSIMJNCJASZ-RUZDIDTESA-N 1 0 490.611 4.815 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036316074 569762054 /nfs/dbraw/zinc/76/20/54/569762054.db2.gz VDOUYLSVLOAYEW-AHWVRZQESA-N 1 0 491.632 4.732 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316088 569762132 /nfs/dbraw/zinc/76/21/32/569762132.db2.gz GXFOYWRMPNPJCZ-DEOSSOPVSA-N 1 0 461.606 4.963 50 30 JJEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316192 569762381 /nfs/dbraw/zinc/76/23/81/569762381.db2.gz MXPHGMUMNUGZKT-NRFANRHFSA-N 1 0 451.542 4.546 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316399 569762731 /nfs/dbraw/zinc/76/27/31/569762731.db2.gz IYCDYFMWWNABQG-LADGPHEKSA-N 1 0 491.632 4.847 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316398 569762754 /nfs/dbraw/zinc/76/27/54/569762754.db2.gz IYCDYFMWWNABQG-UPVQGACJSA-N 1 0 491.632 4.847 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316359 569762790 /nfs/dbraw/zinc/76/27/90/569762790.db2.gz VFJGFJMVARMKLE-XMMPIXPASA-N 1 0 491.632 4.704 50 30 JJEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340394 569763749 /nfs/dbraw/zinc/76/37/49/569763749.db2.gz AIXRJYWTRSYRBU-XMMPIXPASA-N 1 0 460.597 4.631 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345816 569768215 /nfs/dbraw/zinc/76/82/15/569768215.db2.gz WKFBWIZGKBVXLM-HSZRJFAPSA-N 1 0 465.569 4.587 50 30 JJEARO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346787 569770818 /nfs/dbraw/zinc/77/08/18/569770818.db2.gz PDNPOPQJHCLHJM-DEOSSOPVSA-N 1 0 461.606 4.657 50 30 JJEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102168930 569810453 /nfs/dbraw/zinc/81/04/53/569810453.db2.gz QMQCPFGJVMEADE-IUKMQXEJSA-N 1 0 464.606 4.712 50 30 JJEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000102175307 569810672 /nfs/dbraw/zinc/81/06/72/569810672.db2.gz ZDJXQCCRZACXEA-SBXHHDGASA-N 1 0 468.569 4.542 50 30 JJEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102928568 569827205 /nfs/dbraw/zinc/82/72/05/569827205.db2.gz WQXIIEHMTMRNHW-ONLXDWTESA-N 1 0 492.616 4.562 50 30 JJEARO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000104996294 569848810 /nfs/dbraw/zinc/84/88/10/569848810.db2.gz ASNNKAHTNLEGQX-HHHXNRCGSA-N 1 0 487.644 4.763 50 30 JJEARO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105011930 569850854 /nfs/dbraw/zinc/85/08/54/569850854.db2.gz JEVVDZCEKWYCSA-ISKFKSNPSA-N 1 0 461.606 4.799 50 30 JJEARO C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000230110694 570044887 /nfs/dbraw/zinc/04/48/87/570044887.db2.gz NUZYSQVROPZGFH-LXFBAYGMSA-N 1 0 477.605 4.900 50 30 JJEARO C=CCC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330134 570066498 /nfs/dbraw/zinc/06/64/98/570066498.db2.gz XMAPQTDBAXUYTQ-FYYLOGMGSA-N 1 0 456.652 4.519 50 30 JJEARO