smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCC(C)CC2)C1=O ZINC000020611507 522817856 /nfs/dbraw/zinc/81/78/56/522817856.db2.gz CUEJDLGYXZXMPX-FMCGGJTJSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000051330982 523671250 /nfs/dbraw/zinc/67/12/50/523671250.db2.gz LKKMZWZNFWFICJ-KRWDZBQOSA-N 1 2 435.471 4.016 50 30 IIEALO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000012918032 526612001 /nfs/dbraw/zinc/61/20/01/526612001.db2.gz VMPYGDCVUWZJSZ-UHFFFAOYSA-N 1 2 425.532 4.409 50 30 IIEALO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)CCC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000012918032 526612008 /nfs/dbraw/zinc/61/20/08/526612008.db2.gz VMPYGDCVUWZJSZ-UHFFFAOYSA-N 1 2 425.532 4.409 50 30 IIEALO O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022109184 526663628 /nfs/dbraw/zinc/66/36/28/526663628.db2.gz KBJQYJXENRXHHP-JXMROGBWSA-N 1 2 428.576 4.205 50 30 IIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000096101684 526832073 /nfs/dbraw/zinc/83/20/73/526832073.db2.gz LISYSJBSPIAULE-GOSISDBHSA-N 1 2 427.913 4.267 50 30 IIEALO C[NH+](C)CN1c2ccc(Br)cc2/C(=N/c2sc3c(c2C#N)CCCC3)C1=O ZINC000019707295 556866552 /nfs/dbraw/zinc/86/65/52/556866552.db2.gz CACOLWFMHGOGJE-NKFKGCMQSA-N 1 2 443.370 4.248 50 30 IIEALO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101314101 557272574 /nfs/dbraw/zinc/27/25/74/557272574.db2.gz JKEKGXFFZBYBPY-MRJHHRETSA-N 1 2 449.532 4.021 50 30 IIEALO CCc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCC[C@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000100187286 557353648 /nfs/dbraw/zinc/35/36/48/557353648.db2.gz WMRUNPLAOOYTCJ-UBUZMBAGSA-N 1 2 446.595 4.254 50 30 IIEALO CCc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCC[C@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000100187286 557353651 /nfs/dbraw/zinc/35/36/51/557353651.db2.gz WMRUNPLAOOYTCJ-UBUZMBAGSA-N 1 2 446.595 4.254 50 30 IIEALO COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000015823455 568840159 /nfs/dbraw/zinc/84/01/59/568840159.db2.gz NTSZKOCJRMNSLZ-UHFFFAOYSA-N 1 2 431.517 4.217 50 30 IIEALO COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000015823455 568840160 /nfs/dbraw/zinc/84/01/60/568840160.db2.gz NTSZKOCJRMNSLZ-UHFFFAOYSA-N 1 2 431.517 4.217 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978555 569305715 /nfs/dbraw/zinc/30/57/15/569305715.db2.gz MOFLYKIPPODAMM-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978555 569305717 /nfs/dbraw/zinc/30/57/17/569305717.db2.gz MOFLYKIPPODAMM-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)C[NH+]1CCOCC1 ZINC000019830860 569330258 /nfs/dbraw/zinc/33/02/58/569330258.db2.gz HXLYOZQOJUTWTR-SFHVURJKSA-N 1 2 437.590 4.134 50 30 IIEALO Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H](O)C[NH+]3CCOCC3)c2C#N)cc1 ZINC000019943280 569332130 /nfs/dbraw/zinc/33/21/30/569332130.db2.gz KYRVAPHVJGAJFC-QFIPXVFZSA-N 1 2 445.588 4.381 50 30 IIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009176187 569509730 /nfs/dbraw/zinc/50/97/30/569509730.db2.gz GPIHNZDVFNYUGS-MRJHHRETSA-N 1 2 426.944 4.412 50 30 IIEALO COc1cc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000020590276 521965907 /nfs/dbraw/zinc/96/59/07/521965907.db2.gz IJXOUIXKOZVUBR-ODLFYWEKSA-N 1 2 439.508 4.329 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCC2)C1=O ZINC000020611529 522816937 /nfs/dbraw/zinc/81/69/37/522816937.db2.gz WWEANTNJHMLRSY-UUYOSTAYSA-N 1 2 425.481 4.020 50 30 biogenic IIEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)c1C#N ZINC000022784591 525681376 /nfs/dbraw/zinc/68/13/76/525681376.db2.gz QWEQYGBUPSIYFT-UHFFFAOYSA-N 1 2 439.629 4.300 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1 ZINC000012685001 526613631 /nfs/dbraw/zinc/61/36/31/526613631.db2.gz TVRBQFTXRCPFNB-UHFFFAOYSA-N 1 2 447.542 4.369 50 30 IIEALO C[C@@H](c1ccc([S@@](C)=O)cc1)[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311053 556577332 /nfs/dbraw/zinc/57/73/32/556577332.db2.gz LCAMPDVOAOYIBZ-WNNBVUDTSA-N 1 2 429.611 4.258 50 30 IIEALO C[C@@H](c1ccc([S@@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311053 556577333 /nfs/dbraw/zinc/57/73/33/556577333.db2.gz LCAMPDVOAOYIBZ-WNNBVUDTSA-N 1 2 429.611 4.258 50 30 IIEALO CCc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134319 557040951 /nfs/dbraw/zinc/04/09/51/557040951.db2.gz JJNPVDFOQDYASO-UHFFFAOYSA-N 1 2 436.600 4.077 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1 ZINC000102533129 557343648 /nfs/dbraw/zinc/34/36/48/557343648.db2.gz XJQDQLROSDUFQM-HOGKFDNTSA-N 1 2 449.507 4.085 50 30 IIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102865990 557404293 /nfs/dbraw/zinc/40/42/93/557404293.db2.gz HYSXNTHYNRAVMI-MRJHHRETSA-N 1 2 426.944 4.412 50 30 IIEALO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027750280 569296501 /nfs/dbraw/zinc/29/65/01/569296501.db2.gz RTTXUBCFXVFNPT-OAQYLSRUSA-N 1 2 438.915 4.264 50 30 IIEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(C)C)cc1)O2 ZINC000002432539 569303552 /nfs/dbraw/zinc/30/35/52/569303552.db2.gz QIKRRAPBQAFWIL-HAHDFKILSA-N 1 2 425.525 4.227 50 30 IIEALO Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@H](O)C[NH+]3CCOCC3)c2C#N)cc1 ZINC000019943284 569332180 /nfs/dbraw/zinc/33/21/80/569332180.db2.gz KYRVAPHVJGAJFC-JOCHJYFZSA-N 1 2 445.588 4.381 50 30 IIEALO CC(C)CSc1ccc([N+](=O)[O-])cc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000095448461 569367603 /nfs/dbraw/zinc/36/76/03/569367603.db2.gz SMYRMZUHKFRWNV-UHFFFAOYSA-N 1 2 438.553 4.173 50 30 IIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009468026 569538572 /nfs/dbraw/zinc/53/85/72/569538572.db2.gz AIFREUBDRPOJLK-UHFFFAOYSA-N 1 2 433.581 4.372 50 30 IIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009468026 569538573 /nfs/dbraw/zinc/53/85/73/569538573.db2.gz AIFREUBDRPOJLK-UHFFFAOYSA-N 1 2 433.581 4.372 50 30 IIEALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022641662 519907796 /nfs/dbraw/zinc/90/77/96/519907796.db2.gz FPQOZEZZKKOWIU-VWLOTQADSA-N 1 2 435.568 4.159 50 30 IIEALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082067842 525928446 /nfs/dbraw/zinc/92/84/46/525928446.db2.gz VKXJISJMEQXYTL-OLZOCXBDSA-N 1 2 439.400 4.415 50 30 IIEALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082067842 525928457 /nfs/dbraw/zinc/92/84/57/525928457.db2.gz VKXJISJMEQXYTL-OLZOCXBDSA-N 1 2 439.400 4.415 50 30 IIEALO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000008396196 556163250 /nfs/dbraw/zinc/16/32/50/556163250.db2.gz NCQITQAWAZLCMA-OAHLLOKOSA-N 1 2 425.407 4.117 50 30 IIEALO CCOC(=O)c1sc(NC2=[NH+][C@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)nc1C ZINC000016974196 556651764 /nfs/dbraw/zinc/65/17/64/556651764.db2.gz QUHJTLCETZBJLN-GOSISDBHSA-N 1 2 438.553 4.193 50 30 IIEALO CCCCCCCCNC(=O)c1cn(CC)c2cc(N3CC[NH+](C)CC3)c(F)cc2c1=O ZINC000097949648 556840600 /nfs/dbraw/zinc/84/06/00/556840600.db2.gz NNDGKANWNOHZEG-UHFFFAOYSA-N 1 2 444.595 4.003 50 30 IIEALO C=CC[NH+](CC=C)Cn1c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2oc1=S ZINC000003246250 557145454 /nfs/dbraw/zinc/14/54/54/557145454.db2.gz AZEZWWIIPPLDMD-UHFFFAOYSA-N 1 2 445.566 4.405 50 30 IIEALO CCCCCCCCNC(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000102771034 557381619 /nfs/dbraw/zinc/38/16/19/557381619.db2.gz ISAMVKVKDPVVQY-UHFFFAOYSA-N 1 2 439.560 4.407 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986265 569305665 /nfs/dbraw/zinc/30/56/65/569305665.db2.gz KQWSNJXUHQTZPK-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986265 569305666 /nfs/dbraw/zinc/30/56/66/569305666.db2.gz KQWSNJXUHQTZPK-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccs1 ZINC000020309089 569359554 /nfs/dbraw/zinc/35/95/54/569359554.db2.gz VXBCXIMVMXHVOT-HXUWFJFHSA-N 1 2 436.533 4.137 50 30 IIEALO N#Cc1cccnc1Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000057992698 569444322 /nfs/dbraw/zinc/44/43/22/569444322.db2.gz BVRSRXOGWLKIBQ-UHFFFAOYSA-N 1 2 442.495 4.272 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000008985679 569494805 /nfs/dbraw/zinc/49/48/05/569494805.db2.gz WIOUGFWOTAZVNC-QFIPXVFZSA-N 1 2 445.450 4.437 50 30 IIEALO C=CC[N@@H+](Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000020451398 518791207 /nfs/dbraw/zinc/79/12/07/518791207.db2.gz ASXLEKRTKLVHBF-DEOSSOPVSA-N 1 2 435.593 4.331 50 30 IIEALO C=CC[N@H+](Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000020451398 518791211 /nfs/dbraw/zinc/79/12/11/518791211.db2.gz ASXLEKRTKLVHBF-DEOSSOPVSA-N 1 2 435.593 4.331 50 30 IIEALO CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035672634 519050559 /nfs/dbraw/zinc/05/05/59/519050559.db2.gz ZTDANRXSBYZZNV-QFIPXVFZSA-N 1 2 431.540 4.391 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000020624312 521966169 /nfs/dbraw/zinc/96/61/69/521966169.db2.gz UAOOACARZZJCKB-PFHZTYADSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000020624312 521966177 /nfs/dbraw/zinc/96/61/77/521966177.db2.gz UAOOACARZZJCKB-PFHZTYADSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@@H]2C)C1=O ZINC000020611040 522817335 /nfs/dbraw/zinc/81/73/35/522817335.db2.gz RMZDVXXBJPMCSY-WQKDKYNYSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@@H]2C)C1=O ZINC000020611040 522817339 /nfs/dbraw/zinc/81/73/39/522817339.db2.gz RMZDVXXBJPMCSY-WQKDKYNYSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414375 523042594 /nfs/dbraw/zinc/04/25/94/523042594.db2.gz SUCYWUHVSAARIF-QHCPKHFHSA-N 1 2 439.581 4.055 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414375 523042605 /nfs/dbraw/zinc/04/26/05/523042605.db2.gz SUCYWUHVSAARIF-QHCPKHFHSA-N 1 2 439.581 4.055 50 30 IIEALO Cn1c(SCC(=[NH2+])NOC(=O)c2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012369608 527079644 /nfs/dbraw/zinc/07/96/44/527079644.db2.gz FMGZAUYEMBLGRW-UHFFFAOYSA-N 1 2 429.571 4.062 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1 ZINC000000702957 555543634 /nfs/dbraw/zinc/54/36/34/555543634.db2.gz BDXGWVMVKARQNO-FQEVSTJZSA-N 1 2 433.489 4.359 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1 ZINC000102533123 557343743 /nfs/dbraw/zinc/34/37/43/557343743.db2.gz XJQDQLROSDUFQM-MOBKVPTQSA-N 1 2 449.507 4.085 50 30 IIEALO CC(C)(C)NC1=[NH+]c2ncccc2N[C@]12CCCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 ZINC000096309862 557776859 /nfs/dbraw/zinc/77/68/59/557776859.db2.gz UKDZUEVVBSXRFJ-QHCPKHFHSA-N 1 2 449.584 4.243 50 30 biogenic IIEALO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCC[N@H+]1Cc1ccc(C#CCO)s1 ZINC000015075907 568828126 /nfs/dbraw/zinc/82/81/26/568828126.db2.gz YTUXGWRPZHHVLF-HSZRJFAPSA-N 1 2 447.560 4.272 50 30 IIEALO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)s1 ZINC000015075907 568828128 /nfs/dbraw/zinc/82/81/28/568828128.db2.gz YTUXGWRPZHHVLF-HSZRJFAPSA-N 1 2 447.560 4.272 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987312 569305816 /nfs/dbraw/zinc/30/58/16/569305816.db2.gz QGHWBWARAHSSJT-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987312 569305818 /nfs/dbraw/zinc/30/58/18/569305818.db2.gz QGHWBWARAHSSJT-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(Cl)cc1 ZINC000020308997 569359670 /nfs/dbraw/zinc/35/96/70/569359670.db2.gz MENDOWZVSBCBRO-LJQANCHMSA-N 1 2 449.334 4.229 50 30 IIEALO N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCC[NH+]1CCOCC1 ZINC000020358832 569361760 /nfs/dbraw/zinc/36/17/60/569361760.db2.gz PFOUOSFPRZRYNI-UHFFFAOYSA-N 1 2 438.915 4.190 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008915087 569485506 /nfs/dbraw/zinc/48/55/06/569485506.db2.gz XFZHWTBZPWTJIA-HSZRJFAPSA-N 1 2 445.519 4.259 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008915087 569485507 /nfs/dbraw/zinc/48/55/07/569485507.db2.gz XFZHWTBZPWTJIA-HSZRJFAPSA-N 1 2 445.519 4.259 50 30 IIEALO C=CCN(C(=O)c1cccc(NC(=O)CCn2cc[nH+]c2)c1)c1nc2c(s1)CCCC2 ZINC000040157967 518738407 /nfs/dbraw/zinc/73/84/07/518738407.db2.gz MWCHLDAPUMKZLO-UHFFFAOYSA-N 1 2 435.553 4.080 50 30 IIEALO C=CCOc1c(Br)cc(C[NH+]2CCC(O)(C(F)(F)F)CC2)cc1OCC ZINC000096003595 519001678 /nfs/dbraw/zinc/00/16/78/519001678.db2.gz ZNPGFNUQRLVUBD-UHFFFAOYSA-N 1 2 438.284 4.302 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000020624443 521966674 /nfs/dbraw/zinc/96/66/74/521966674.db2.gz PUAHJUYQPGPVTR-ODLFYWEKSA-N 1 2 425.481 4.020 50 30 biogenic IIEALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000034896737 555927842 /nfs/dbraw/zinc/92/78/42/555927842.db2.gz AQKGHCOXIZOCTD-UHFFFAOYSA-N 1 2 440.551 4.218 50 30 IIEALO CCC(CC)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000034915499 555930321 /nfs/dbraw/zinc/93/03/21/555930321.db2.gz UIIVQXOYTGFOLA-AREMUKBSSA-N 1 2 449.595 4.405 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000008743854 556208038 /nfs/dbraw/zinc/20/80/38/556208038.db2.gz LILDGWPPVPTUFT-HSZRJFAPSA-N 1 2 445.519 4.339 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000008743854 556208042 /nfs/dbraw/zinc/20/80/42/556208042.db2.gz LILDGWPPVPTUFT-HSZRJFAPSA-N 1 2 445.519 4.339 50 30 IIEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307879 557053846 /nfs/dbraw/zinc/05/38/46/557053846.db2.gz RBMWWRGGIGRHGI-HOTGVXAUSA-N 1 2 429.611 4.426 50 30 IIEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307879 557053849 /nfs/dbraw/zinc/05/38/49/557053849.db2.gz RBMWWRGGIGRHGI-HOTGVXAUSA-N 1 2 429.611 4.426 50 30 IIEALO NC(=[NH+]OCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(N2CCCCC2)nc1 ZINC000048324575 557065340 /nfs/dbraw/zinc/06/53/40/557065340.db2.gz HZFVZCGZKNMDKT-UHFFFAOYSA-N 1 2 429.524 4.015 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000102502433 557338921 /nfs/dbraw/zinc/33/89/21/557338921.db2.gz VLNJPBMSDYLXPV-MOBKVPTQSA-N 1 2 427.460 4.141 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102515641 557350796 /nfs/dbraw/zinc/35/07/96/557350796.db2.gz WVDLFRVJTOFILW-MRJHHRETSA-N 1 2 435.911 4.357 50 30 IIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102515641 557350799 /nfs/dbraw/zinc/35/07/99/557350799.db2.gz WVDLFRVJTOFILW-MRJHHRETSA-N 1 2 435.911 4.357 50 30 IIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009043777 569497844 /nfs/dbraw/zinc/49/78/44/569497844.db2.gz GPIHNZDVFNYUGS-JBCNATCCSA-N 1 2 426.944 4.412 50 30 IIEALO COc1cc(/C=N/CCCC/[NH+]=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000012338985 521984672 /nfs/dbraw/zinc/98/46/72/521984672.db2.gz NKTJKUGHJPGTTR-RYQLWAFASA-N 1 2 444.528 4.056 50 30 IIEALO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008430137 556170261 /nfs/dbraw/zinc/17/02/61/556170261.db2.gz FRRGARQCLFHABC-MRXNPFEDSA-N 1 2 438.336 4.274 50 30 IIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000013756976 556300862 /nfs/dbraw/zinc/30/08/62/556300862.db2.gz IBMKAAKWKAOBCL-SDLXJUDFSA-N 1 2 443.598 4.448 50 30 IIEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(OC)c3)=[NH+]CC)C2=O)cc1 ZINC000018194244 556686389 /nfs/dbraw/zinc/68/63/89/556686389.db2.gz DJLCEZXLVBKLDP-FQEVSTJZSA-N 1 2 441.553 4.146 50 30 IIEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(OC)c3)=[NH+]CC)C2=O)cc1 ZINC000102039159 557297966 /nfs/dbraw/zinc/29/79/66/557297966.db2.gz DJLCEZXLVBKLDP-HXUWFJFHSA-N 1 2 441.553 4.146 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000102369031 557318322 /nfs/dbraw/zinc/31/83/22/557318322.db2.gz WMSVBZPRGOITBR-AYWGPLOBSA-N 1 2 445.519 4.182 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000102369031 557318325 /nfs/dbraw/zinc/31/83/25/557318325.db2.gz WMSVBZPRGOITBR-AYWGPLOBSA-N 1 2 445.519 4.182 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000102875142 557396806 /nfs/dbraw/zinc/39/68/06/557396806.db2.gz RSRUQVSEKUETJZ-NHFXJNLRSA-N 1 2 439.874 4.188 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000102875142 557396807 /nfs/dbraw/zinc/39/68/07/557396807.db2.gz RSRUQVSEKUETJZ-NHFXJNLRSA-N 1 2 439.874 4.188 50 30 IIEALO COc1ccc(C(=O)N/C(=[NH+]\c2cccc(C)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015729104 568813318 /nfs/dbraw/zinc/81/33/18/568813318.db2.gz SUTDRROCCLHSHA-UHFFFAOYSA-N 1 2 428.536 4.243 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 ZINC000013114303 569310114 /nfs/dbraw/zinc/31/01/14/569310114.db2.gz MQCCJTMOQBRPCC-UHFFFAOYSA-N 1 2 447.542 4.369 50 30 IIEALO Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccccc3)[NH+]3CCOCC3)o2)c(C)c1 ZINC000028405398 569409939 /nfs/dbraw/zinc/40/99/39/569409939.db2.gz UOJONIBOOYIWBQ-JOCHJYFZSA-N 1 2 432.524 4.228 50 30 IIEALO C=CC[N@@H+](Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000020451396 518791716 /nfs/dbraw/zinc/79/17/16/518791716.db2.gz ASXLEKRTKLVHBF-XMMPIXPASA-N 1 2 435.593 4.331 50 30 IIEALO C=CC[N@H+](Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000020451396 518791725 /nfs/dbraw/zinc/79/17/25/518791725.db2.gz ASXLEKRTKLVHBF-XMMPIXPASA-N 1 2 435.593 4.331 50 30 IIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020611610 520416507 /nfs/dbraw/zinc/41/65/07/520416507.db2.gz OPCCZQLYUPXLJG-MOSHPQCFSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020611610 520416510 /nfs/dbraw/zinc/41/65/10/520416510.db2.gz OPCCZQLYUPXLJG-MOSHPQCFSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO COCC[NH+](CCOC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1cc3ccccc3o1)O2 ZINC000020650275 523716135 /nfs/dbraw/zinc/71/61/35/523716135.db2.gz XAPZQBQPWXAQQB-HYARGMPZSA-N 1 2 437.492 4.158 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 ZINC000022785172 526615363 /nfs/dbraw/zinc/61/53/63/526615363.db2.gz DWWZVLQUISEMJZ-RUZDIDTESA-N 1 2 428.511 4.195 50 30 IIEALO [NH2+]=C(NOC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368998 526805253 /nfs/dbraw/zinc/80/52/53/526805253.db2.gz WVEBCSOMOQRYCT-UHFFFAOYSA-N 1 2 427.282 4.171 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738533 556205486 /nfs/dbraw/zinc/20/54/86/556205486.db2.gz AEURQCRTBBWPAS-QFIPXVFZSA-N 1 2 449.482 4.090 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738533 556205490 /nfs/dbraw/zinc/20/54/90/556205490.db2.gz AEURQCRTBBWPAS-QFIPXVFZSA-N 1 2 449.482 4.090 50 30 IIEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009354861 556284732 /nfs/dbraw/zinc/28/47/32/556284732.db2.gz JAUSFTUDCKLVEX-SFHVURJKSA-N 1 2 446.290 4.452 50 30 IIEALO CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)c1 ZINC000016805668 556643700 /nfs/dbraw/zinc/64/37/00/556643700.db2.gz GRJZCJLZOZWRKB-QFIPXVFZSA-N 1 2 449.507 4.324 50 30 IIEALO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018188821 556686060 /nfs/dbraw/zinc/68/60/60/556686060.db2.gz WUFPSWBWHJVWRJ-INIZCTEOSA-N 1 2 438.336 4.274 50 30 IIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000102865987 557404428 /nfs/dbraw/zinc/40/44/28/557404428.db2.gz HYSXNTHYNRAVMI-JBCNATCCSA-N 1 2 426.944 4.412 50 30 IIEALO Cc1c(C)n(C2CCCC2)c(NC(=O)C[NH+]2CCC([C@@H](O)c3ccccc3)CC2)c1C#N ZINC000026120225 568852538 /nfs/dbraw/zinc/85/25/38/568852538.db2.gz CRNOHMFKNHAJFM-VWLOTQADSA-N 1 2 434.584 4.476 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978571 569305680 /nfs/dbraw/zinc/30/56/80/569305680.db2.gz DSZYVTKONYULKQ-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978571 569305682 /nfs/dbraw/zinc/30/56/82/569305682.db2.gz DSZYVTKONYULKQ-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccs1 ZINC000020309086 569359541 /nfs/dbraw/zinc/35/95/41/569359541.db2.gz VXBCXIMVMXHVOT-FQEVSTJZSA-N 1 2 436.533 4.137 50 30 IIEALO C[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000002737187 569419664 /nfs/dbraw/zinc/41/96/64/569419664.db2.gz HPPFSPYLYQHOTJ-MRXNPFEDSA-N 1 2 438.336 4.274 50 30 IIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334469 569523190 /nfs/dbraw/zinc/52/31/90/569523190.db2.gz AIZCMCPTZFRTEN-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334469 569523191 /nfs/dbraw/zinc/52/31/91/569523191.db2.gz AIZCMCPTZFRTEN-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCOCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013510903 132349110 /nfs/dbraw/zinc/34/91/10/132349110.db2.gz KFBRYANTIICNNO-UHFFFAOYSA-N 1 2 431.584 4.093 50 30 IIEALO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCOCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000013510903 132349112 /nfs/dbraw/zinc/34/91/12/132349112.db2.gz KFBRYANTIICNNO-UHFFFAOYSA-N 1 2 431.584 4.093 50 30 IIEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000020591098 523418907 /nfs/dbraw/zinc/41/89/07/523418907.db2.gz XXMSLTILVUHNGE-MOSHPQCFSA-N 1 2 439.508 4.329 50 30 biogenic IIEALO N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)C[NH+]1CCOCC1 ZINC000020506514 526517610 /nfs/dbraw/zinc/51/76/10/526517610.db2.gz OEKDWPBZZIGFKL-NRFANRHFSA-N 1 2 431.561 4.072 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000096101652 527672428 /nfs/dbraw/zinc/67/24/28/527672428.db2.gz LLWLYQJNTYUGNZ-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000096101652 527672430 /nfs/dbraw/zinc/67/24/30/527672430.db2.gz LLWLYQJNTYUGNZ-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008429923 556170352 /nfs/dbraw/zinc/17/03/52/556170352.db2.gz WZCJPTTUDBUIPK-SFHVURJKSA-N 1 2 431.945 4.401 50 30 IIEALO Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)c(C)c1 ZINC000046134015 557040850 /nfs/dbraw/zinc/04/08/50/557040850.db2.gz NNTXQQVMHVHPNH-UHFFFAOYSA-N 1 2 436.600 4.131 50 30 IIEALO Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096325044 557199479 /nfs/dbraw/zinc/19/94/79/557199479.db2.gz DFUPORPLPKZFNU-HSZRJFAPSA-N 1 2 429.520 4.477 50 30 IIEALO Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096325044 557199482 /nfs/dbraw/zinc/19/94/82/557199482.db2.gz DFUPORPLPKZFNU-HSZRJFAPSA-N 1 2 429.520 4.477 50 30 IIEALO CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000000801593 557220025 /nfs/dbraw/zinc/22/00/25/557220025.db2.gz IAISXFABHKZQQC-FQEVSTJZSA-N 1 2 437.521 4.012 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102537266 557346087 /nfs/dbraw/zinc/34/60/87/557346087.db2.gz NCSBURCBPZDFQH-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102537266 557346090 /nfs/dbraw/zinc/34/60/90/557346090.db2.gz NCSBURCBPZDFQH-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000044973517 557541776 /nfs/dbraw/zinc/54/17/76/557541776.db2.gz SGGNURWUNXJKKG-KRWDZBQOSA-N 1 2 438.553 4.490 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1F ZINC000020309125 569359684 /nfs/dbraw/zinc/35/96/84/569359684.db2.gz GIIBBEBPOFPODY-QFIPXVFZSA-N 1 2 448.494 4.215 50 30 IIEALO C=CCn1c(C)cc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c1C ZINC000009872715 569572517 /nfs/dbraw/zinc/57/25/17/569572517.db2.gz SFLIMAKZJKLWKS-UHFFFAOYSA-N 1 2 435.597 4.442 50 30 IIEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2=[NH+]CC(C)(C)S2)CC1 ZINC000000886092 132232572 /nfs/dbraw/zinc/23/25/72/132232572.db2.gz CZAGCLBZINCWRO-UHFFFAOYSA-N 1 2 432.597 4.233 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000022146448 527671896 /nfs/dbraw/zinc/67/18/96/527671896.db2.gz GQHBVTNFFRXCFK-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000022146448 527671898 /nfs/dbraw/zinc/67/18/98/527671898.db2.gz GQHBVTNFFRXCFK-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1 ZINC000002841042 555835588 /nfs/dbraw/zinc/83/55/88/555835588.db2.gz BDXGWVMVKARQNO-HXUWFJFHSA-N 1 2 433.489 4.359 50 30 IIEALO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc(C(=O)OC(C)C)cc1 ZINC000008442382 556177361 /nfs/dbraw/zinc/17/73/61/556177361.db2.gz PSZZWPTYKNZURJ-LGJNPRDNSA-N 1 2 427.464 4.384 50 30 IIEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC[NH+]1CCOCC1 ZINC000032594058 556407470 /nfs/dbraw/zinc/40/74/70/556407470.db2.gz YYARIKDFEWVMRZ-UHFFFAOYSA-N 1 2 438.915 4.190 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 ZINC000023247977 557121513 /nfs/dbraw/zinc/12/15/13/557121513.db2.gz JFOXDEADNKYBLE-UHFFFAOYSA-N 1 2 426.520 4.107 50 30 IIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101314096 557272540 /nfs/dbraw/zinc/27/25/40/557272540.db2.gz JKEKGXFFZBYBPY-JBCNATCCSA-N 1 2 449.532 4.021 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102537260 557346037 /nfs/dbraw/zinc/34/60/37/557346037.db2.gz NCSBURCBPZDFQH-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102537260 557346039 /nfs/dbraw/zinc/34/60/39/557346039.db2.gz NCSBURCBPZDFQH-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102520130 557351475 /nfs/dbraw/zinc/35/14/75/557351475.db2.gz LPSQKSXEDHBWIN-SELCWUDQSA-N 1 2 446.290 4.295 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000102882399 557408545 /nfs/dbraw/zinc/40/85/45/557408545.db2.gz ZDIKQVVEULZIIQ-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000102882399 557408548 /nfs/dbraw/zinc/40/85/48/557408548.db2.gz ZDIKQVVEULZIIQ-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)C(O)=C([N+]#N)C(=O)OC ZINC000526066229 568745358 /nfs/dbraw/zinc/74/53/58/568745358.db2.gz UQBVIMJSHSWXAR-VITDHJIUSA-O 1 2 433.525 4.449 50 30 IIEALO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+][C@H](C)c2csc(C)n2)c1=O ZINC000015007180 568827886 /nfs/dbraw/zinc/82/78/86/568827886.db2.gz WIPLRZVXRHEXIO-CYBMUJFWSA-N 1 2 433.961 4.387 50 30 IIEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000019792749 568855032 /nfs/dbraw/zinc/85/50/32/568855032.db2.gz OWPZMRJDHNJQJI-HSZRJFAPSA-N 1 2 427.614 4.310 50 30 IIEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000019792749 568855034 /nfs/dbraw/zinc/85/50/34/568855034.db2.gz OWPZMRJDHNJQJI-HSZRJFAPSA-N 1 2 427.614 4.310 50 30 IIEALO C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC[N@@H+](C)C3 ZINC000019995467 568855562 /nfs/dbraw/zinc/85/55/62/568855562.db2.gz AEHWAIGCRUOYCE-UHFFFAOYSA-N 1 2 437.594 4.059 50 30 IIEALO C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC[N@H+](C)C3 ZINC000019995467 568855564 /nfs/dbraw/zinc/85/55/64/568855564.db2.gz AEHWAIGCRUOYCE-UHFFFAOYSA-N 1 2 437.594 4.059 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978554 569305721 /nfs/dbraw/zinc/30/57/21/569305721.db2.gz MOFLYKIPPODAMM-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978554 569305724 /nfs/dbraw/zinc/30/57/24/569305724.db2.gz MOFLYKIPPODAMM-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000013130982 519020168 /nfs/dbraw/zinc/02/01/68/519020168.db2.gz HGZQMIUAYXOXMW-OAQYLSRUSA-N 1 2 449.532 4.178 50 30 IIEALO COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000020518786 523489925 /nfs/dbraw/zinc/48/99/25/523489925.db2.gz TUGDBWFAGJZHAE-ODLFYWEKSA-N 1 2 430.298 4.375 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000008897840 526639641 /nfs/dbraw/zinc/63/96/41/526639641.db2.gz LFXCJXUYMZMKJD-QFIPXVFZSA-N 1 2 427.460 4.298 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc43)CC2)cc1 ZINC000023437702 557354903 /nfs/dbraw/zinc/35/49/03/557354903.db2.gz OTUNIKKUYZPCPA-UHFFFAOYSA-N 1 2 433.515 4.126 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926425 557410111 /nfs/dbraw/zinc/41/01/11/557410111.db2.gz CBEWQWXOZZPUPQ-MOBKVPTQSA-N 1 2 449.507 4.085 50 30 IIEALO O=C(N1CC[NH+](C/C=C/c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097965633 568615491 /nfs/dbraw/zinc/61/54/91/568615491.db2.gz UXRDBYFRZDYJHO-QPJJXVBHSA-N 1 2 448.329 4.312 50 30 IIEALO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+]2CCOCC2)c1Cc1ccccc1 ZINC000019809087 569329759 /nfs/dbraw/zinc/32/97/59/569329759.db2.gz WGQDCFRTKDZCGD-UHFFFAOYSA-N 1 2 425.536 4.003 50 30 IIEALO CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035672631 519048892 /nfs/dbraw/zinc/04/88/92/519048892.db2.gz ZTDANRXSBYZZNV-JOCHJYFZSA-N 1 2 431.540 4.391 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000087706101 520421668 /nfs/dbraw/zinc/42/16/68/520421668.db2.gz PFQRLBDBBOSSGI-JOCHJYFZSA-N 1 2 449.507 4.242 50 30 IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000020611042 522818181 /nfs/dbraw/zinc/81/81/81/522818181.db2.gz RMZDVXXBJPMCSY-HQXWYHRWSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@H]2C)C1=O ZINC000020611042 522818192 /nfs/dbraw/zinc/81/81/92/522818192.db2.gz RMZDVXXBJPMCSY-HQXWYHRWSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036386081 523050953 /nfs/dbraw/zinc/05/09/53/523050953.db2.gz OYKNUSLWVJEMJM-SANMLTNESA-N 1 2 447.579 4.336 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036386081 523050963 /nfs/dbraw/zinc/05/09/63/523050963.db2.gz OYKNUSLWVJEMJM-SANMLTNESA-N 1 2 447.579 4.336 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875485 523051532 /nfs/dbraw/zinc/05/15/32/523051532.db2.gz WBUPBBKMWAAILA-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875485 523051538 /nfs/dbraw/zinc/05/15/38/523051538.db2.gz WBUPBBKMWAAILA-XMMPIXPASA-N 1 2 433.533 4.223 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009123733 556248280 /nfs/dbraw/zinc/24/82/80/556248280.db2.gz ZJKLLHBMJQXJIW-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009123733 556248282 /nfs/dbraw/zinc/24/82/82/556248282.db2.gz ZJKLLHBMJQXJIW-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334234 556283101 /nfs/dbraw/zinc/28/31/01/556283101.db2.gz UZLJKSHYNQUJPG-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334234 556283105 /nfs/dbraw/zinc/28/31/05/556283105.db2.gz UZLJKSHYNQUJPG-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO CC[NH+]=C(Nc1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000015658797 556541229 /nfs/dbraw/zinc/54/12/29/556541229.db2.gz LWXHDNNKZDRDFM-GOSISDBHSA-N 1 2 431.945 4.401 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1 ZINC000015952577 556569061 /nfs/dbraw/zinc/56/90/61/556569061.db2.gz BRLAQJITDTTWID-QFIPXVFZSA-N 1 2 449.507 4.242 50 30 IIEALO COc1ccc(NC(NC(=O)c2cccs2)=[NH+]CCc2c[nH]c3ccccc23)cc1OC ZINC000032943103 557017357 /nfs/dbraw/zinc/01/73/57/557017357.db2.gz OXCNTIPZHMJLDI-UHFFFAOYSA-N 1 2 448.548 4.496 50 30 IIEALO Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)cc1C ZINC000046133846 557040432 /nfs/dbraw/zinc/04/04/32/557040432.db2.gz MGZBIBHAEHMVMG-UHFFFAOYSA-N 1 2 436.600 4.131 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000091323630 557141364 /nfs/dbraw/zinc/14/13/64/557141364.db2.gz GYIBKHZPQXQFPJ-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000091323630 557141369 /nfs/dbraw/zinc/14/13/69/557141369.db2.gz GYIBKHZPQXQFPJ-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO CC[NH+]=C(Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000096544391 557202585 /nfs/dbraw/zinc/20/25/85/557202585.db2.gz LWXHDNNKZDRDFM-SFHVURJKSA-N 1 2 431.945 4.401 50 30 IIEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+]2CC=C(c3ccc(O)cc3)CC2)c1C#N ZINC000014122921 557307187 /nfs/dbraw/zinc/30/71/87/557307187.db2.gz KSMCETHEMQKCEX-UHFFFAOYSA-N 1 2 440.547 4.458 50 30 IIEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+]2CC=C(c3ccc(O)cc3)CC2)c1C#N ZINC000014122921 557307191 /nfs/dbraw/zinc/30/71/91/557307191.db2.gz KSMCETHEMQKCEX-UHFFFAOYSA-N 1 2 440.547 4.458 50 30 IIEALO N#Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(-c3noc(C4CCCC4)n3)c2)CC1 ZINC000023332571 557345389 /nfs/dbraw/zinc/34/53/89/557345389.db2.gz HWXZFYRKWAWRIE-UHFFFAOYSA-N 1 2 441.535 4.224 50 30 IIEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102520118 557351421 /nfs/dbraw/zinc/35/14/21/557351421.db2.gz LPSQKSXEDHBWIN-GHNGSUTGSA-N 1 2 446.290 4.295 50 30 IIEALO C=CCn1c(C[N@@H+](C)Cc2cccc3nccnc23)nnc1SCc1cccc(F)c1 ZINC000014992327 568827661 /nfs/dbraw/zinc/82/76/61/568827661.db2.gz GSOBHBAOADEWPU-UHFFFAOYSA-N 1 2 434.544 4.471 50 30 IIEALO C=CCn1c(C[N@H+](C)Cc2cccc3nccnc23)nnc1SCc1cccc(F)c1 ZINC000014992327 568827662 /nfs/dbraw/zinc/82/76/62/568827662.db2.gz GSOBHBAOADEWPU-UHFFFAOYSA-N 1 2 434.544 4.471 50 30 IIEALO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCC[N@H+]1Cc1ccc(C#CCO)s1 ZINC000015075908 568827846 /nfs/dbraw/zinc/82/78/46/568827846.db2.gz YTUXGWRPZHHVLF-QHCPKHFHSA-N 1 2 447.560 4.272 50 30 IIEALO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)s1 ZINC000015075908 568827847 /nfs/dbraw/zinc/82/78/47/568827847.db2.gz YTUXGWRPZHHVLF-QHCPKHFHSA-N 1 2 447.560 4.272 50 30 IIEALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003431873 569450898 /nfs/dbraw/zinc/45/08/98/569450898.db2.gz VUPNLGGIVQOZDR-UHFFFAOYSA-N 1 2 448.386 4.340 50 30 IIEALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003431873 569450899 /nfs/dbraw/zinc/45/08/99/569450899.db2.gz VUPNLGGIVQOZDR-UHFFFAOYSA-N 1 2 448.386 4.340 50 30 IIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000057312328 520576035 /nfs/dbraw/zinc/57/60/35/520576035.db2.gz PDCRAVCVHAOPGX-BKUYFWCQSA-N 1 2 439.483 4.231 50 30 IIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccs2)O3)CC1 ZINC000094993330 520576606 /nfs/dbraw/zinc/57/66/06/520576606.db2.gz UXIFTXFVHGEJTF-UNOMPAQXSA-N 1 2 427.522 4.153 50 30 IIEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)CC1 ZINC000022625797 521686932 /nfs/dbraw/zinc/68/69/32/521686932.db2.gz IONFMQKAILQGFC-JAIQZWGSSA-N 1 2 433.335 4.453 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)cc(OC)c1OC ZINC000020624652 521965308 /nfs/dbraw/zinc/96/53/08/521965308.db2.gz SIOISJNDIHEXHR-JAIQZWGSSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO O=C(c1n[nH]c2ccccc21)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000097087108 556983244 /nfs/dbraw/zinc/98/32/44/556983244.db2.gz BYPPVBULENDLIK-VWLOTQADSA-N 1 2 428.540 4.416 50 30 IIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534084 557344179 /nfs/dbraw/zinc/34/41/79/557344179.db2.gz HPFZKBRSUUSLRX-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534084 557344180 /nfs/dbraw/zinc/34/41/80/557344180.db2.gz HPFZKBRSUUSLRX-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)cc1 ZINC000023907709 557384759 /nfs/dbraw/zinc/38/47/59/557384759.db2.gz SMXZZTFTLUJSOC-UHFFFAOYSA-N 1 2 441.531 4.071 50 30 IIEALO N#Cc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)cc1Cl ZINC000014803928 557456727 /nfs/dbraw/zinc/45/67/27/557456727.db2.gz UQHHCOCOZLPYIC-UHFFFAOYSA-N 1 2 438.875 4.210 50 30 IIEALO COc1ccc(C(=O)N=C(Nc2ccccc2)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000015729107 568813245 /nfs/dbraw/zinc/81/32/45/568813245.db2.gz ACCJCVITQZBCLQ-UHFFFAOYSA-N 1 2 446.526 4.260 50 30 IIEALO Cc1c(C)n(C2CCCC2)c(NC(=O)C[NH+]2CCC([C@H](O)c3ccccc3)CC2)c1C#N ZINC000026120232 568852487 /nfs/dbraw/zinc/85/24/87/568852487.db2.gz CRNOHMFKNHAJFM-RUZDIDTESA-N 1 2 434.584 4.476 50 30 IIEALO C=CCc1cc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC ZINC000024230657 568860644 /nfs/dbraw/zinc/86/06/44/568860644.db2.gz PPKIQHNWPQNLEV-UHFFFAOYSA-N 1 2 448.485 4.409 50 30 IIEALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1cccs1 ZINC000095939064 569375262 /nfs/dbraw/zinc/37/52/62/569375262.db2.gz CVABDYTYHURIGC-UHFFFAOYSA-N 1 2 432.593 4.087 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624498 521969839 /nfs/dbraw/zinc/96/98/39/521969839.db2.gz PRHVTGINQACFIQ-ANQVYJHKSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624498 521969852 /nfs/dbraw/zinc/96/98/52/521969852.db2.gz PRHVTGINQACFIQ-ANQVYJHKSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000037857493 523410898 /nfs/dbraw/zinc/41/08/98/523410898.db2.gz XXMSLTILVUHNGE-DEDYPNTBSA-N 1 2 439.508 4.329 50 30 IIEALO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018022624 556681522 /nfs/dbraw/zinc/68/15/22/556681522.db2.gz WUFPSWBWHJVWRJ-MRXNPFEDSA-N 1 2 438.336 4.274 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102369034 557318286 /nfs/dbraw/zinc/31/82/86/557318286.db2.gz WMSVBZPRGOITBR-ZHHPLPSFSA-N 1 2 445.519 4.182 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102369034 557318287 /nfs/dbraw/zinc/31/82/87/557318287.db2.gz WMSVBZPRGOITBR-ZHHPLPSFSA-N 1 2 445.519 4.182 50 30 IIEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015061950 568828133 /nfs/dbraw/zinc/82/81/33/568828133.db2.gz YJTQVKNSHGPUJC-OAQYLSRUSA-N 1 2 437.565 4.055 50 30 IIEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015061950 568828135 /nfs/dbraw/zinc/82/81/35/568828135.db2.gz YJTQVKNSHGPUJC-OAQYLSRUSA-N 1 2 437.565 4.055 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986267 569305647 /nfs/dbraw/zinc/30/56/47/569305647.db2.gz KQWSNJXUHQTZPK-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986267 569305648 /nfs/dbraw/zinc/30/56/48/569305648.db2.gz KQWSNJXUHQTZPK-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@H]1COc2ccccc2O1 ZINC000031174675 569454416 /nfs/dbraw/zinc/45/44/16/569454416.db2.gz QCHDDUVALLYINF-FQEVSTJZSA-N 1 2 436.556 4.192 50 30 IIEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@H]1COc2ccccc2O1 ZINC000031174675 569454417 /nfs/dbraw/zinc/45/44/17/569454417.db2.gz QCHDDUVALLYINF-FQEVSTJZSA-N 1 2 436.556 4.192 50 30 IIEALO CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2/[NH+]=C/c1ccc2cc[nH]c2c1 ZINC000032101288 569460094 /nfs/dbraw/zinc/46/00/94/569460094.db2.gz PPHRHOGVJLZKKP-IPBVOBEMSA-N 1 2 428.536 4.040 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008915088 569485528 /nfs/dbraw/zinc/48/55/28/569485528.db2.gz XFZHWTBZPWTJIA-QHCPKHFHSA-N 1 2 445.519 4.259 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008915088 569485529 /nfs/dbraw/zinc/48/55/29/569485529.db2.gz XFZHWTBZPWTJIA-QHCPKHFHSA-N 1 2 445.519 4.259 50 30 IIEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(F)c3)=[NH+]CC)C2=O)cc1 ZINC000013144078 520385227 /nfs/dbraw/zinc/38/52/27/520385227.db2.gz AZTMNOMWVJTXIT-LJQANCHMSA-N 1 2 429.517 4.277 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000020611265 523423268 /nfs/dbraw/zinc/42/32/68/523423268.db2.gz UQGOOCHRVVKHIU-MOSHPQCFSA-N 1 2 425.481 4.020 50 30 biogenic IIEALO CCc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCC[C@@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000039379272 523875350 /nfs/dbraw/zinc/87/53/50/523875350.db2.gz WMRUNPLAOOYTCJ-SFYCHCKNSA-N 1 2 446.595 4.254 50 30 IIEALO CCc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCC[C@@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000039379272 523875357 /nfs/dbraw/zinc/87/53/57/523875357.db2.gz WMRUNPLAOOYTCJ-SFYCHCKNSA-N 1 2 446.595 4.254 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738532 556205517 /nfs/dbraw/zinc/20/55/17/556205517.db2.gz AEURQCRTBBWPAS-JOCHJYFZSA-N 1 2 449.482 4.090 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738532 556205519 /nfs/dbraw/zinc/20/55/19/556205519.db2.gz AEURQCRTBBWPAS-JOCHJYFZSA-N 1 2 449.482 4.090 50 30 IIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000013800107 556310173 /nfs/dbraw/zinc/31/01/73/556310173.db2.gz SXUHZWQXTNXLGU-LJQANCHMSA-N 1 2 433.335 4.442 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1 ZINC000020309130 557007199 /nfs/dbraw/zinc/00/71/99/557007199.db2.gz HCBRSAUVYNVBHU-QFIPXVFZSA-N 1 2 430.504 4.075 50 30 IIEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(F)c3)=[NH+]CC)C2=O)cc1 ZINC000100536962 557264012 /nfs/dbraw/zinc/26/40/12/557264012.db2.gz AZTMNOMWVJTXIT-IBGZPJMESA-N 1 2 429.517 4.468 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102701830 557365732 /nfs/dbraw/zinc/36/57/32/557365732.db2.gz ILMQAIQUFSBQTM-ZHHPLPSFSA-N 1 2 445.519 4.102 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102701830 557365733 /nfs/dbraw/zinc/36/57/33/557365733.db2.gz ILMQAIQUFSBQTM-ZHHPLPSFSA-N 1 2 445.519 4.102 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102882401 557408433 /nfs/dbraw/zinc/40/84/33/557408433.db2.gz ZDIKQVVEULZIIQ-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102882401 557408438 /nfs/dbraw/zinc/40/84/38/557408438.db2.gz ZDIKQVVEULZIIQ-ZHHPLPSFSA-N 1 2 445.519 4.184 50 30 IIEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 ZINC000044973521 557541732 /nfs/dbraw/zinc/54/17/32/557541732.db2.gz SGGNURWUNXJKKG-QGZVFWFLSA-N 1 2 438.553 4.490 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009177342 562967907 /nfs/dbraw/zinc/96/79/07/562967907.db2.gz AZXVHGLYSPMUHG-JOCHJYFZSA-N 1 2 449.507 4.240 50 30 IIEALO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000252695443 569211179 /nfs/dbraw/zinc/21/11/79/569211179.db2.gz ZXZKPBXOLRXLDZ-AUKZVGPFSA-N 1 2 429.601 4.152 50 30 biogenic IIEALO O=c1c(C=[NH+]CCCn2cc[nH+]c2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000002270080 569217299 /nfs/dbraw/zinc/21/72/99/569217299.db2.gz GZQYESSLMYRTQL-BUVRLJJBSA-N 1 2 428.521 4.148 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1F ZINC000020309128 569359679 /nfs/dbraw/zinc/35/96/79/569359679.db2.gz GIIBBEBPOFPODY-JOCHJYFZSA-N 1 2 448.494 4.215 50 30 IIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)CC1 ZINC000020347380 569361063 /nfs/dbraw/zinc/36/10/63/569361063.db2.gz JGNPVADKZHHMCS-UHFFFAOYSA-N 1 2 428.561 4.153 50 30 IIEALO C=CC[NH+]1CCN(c2nn3c(nc(-c4cccc(F)c4)c3NC3CCCC3)s2)CC1 ZINC000035526545 518868134 /nfs/dbraw/zinc/86/81/34/518868134.db2.gz KTMFBVURIRPVTE-UHFFFAOYSA-N 1 2 426.565 4.259 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)/C=C/c3ccc(N4CCCCCC4)cc3)CC2)cc1 ZINC000012576208 526613201 /nfs/dbraw/zinc/61/32/01/526613201.db2.gz DVESBPRNKAMAKK-SDNWHVSQSA-N 1 2 428.580 4.296 50 30 IIEALO CCC(CC)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000034915498 555930179 /nfs/dbraw/zinc/93/01/79/555930179.db2.gz UIIVQXOYTGFOLA-SANMLTNESA-N 1 2 449.595 4.405 50 30 IIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009353155 556284430 /nfs/dbraw/zinc/28/44/30/556284430.db2.gz UZLJKSHYNQUJPG-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009353155 556284431 /nfs/dbraw/zinc/28/44/31/556284431.db2.gz UZLJKSHYNQUJPG-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009354920 556284774 /nfs/dbraw/zinc/28/47/74/556284774.db2.gz JAUSFTUDCKLVEX-GOSISDBHSA-N 1 2 446.290 4.452 50 30 IIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080994 557135516 /nfs/dbraw/zinc/13/55/16/557135516.db2.gz RLOQUAQNFXQCHG-NRFANRHFSA-N 1 2 442.943 4.187 50 30 IIEALO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)c1 ZINC000096324541 557199545 /nfs/dbraw/zinc/19/95/45/557199545.db2.gz GDWHLRABXMDTLD-HXUWFJFHSA-N 1 2 437.521 4.012 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102701834 557365653 /nfs/dbraw/zinc/36/56/53/557365653.db2.gz ILMQAIQUFSBQTM-AYWGPLOBSA-N 1 2 445.519 4.102 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102701834 557365657 /nfs/dbraw/zinc/36/56/57/557365657.db2.gz ILMQAIQUFSBQTM-AYWGPLOBSA-N 1 2 445.519 4.102 50 30 IIEALO Cc1cc(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)no1 ZINC000023881662 557376741 /nfs/dbraw/zinc/37/67/41/557376741.db2.gz AXEHQXAYQGMHGV-UHFFFAOYSA-N 1 2 432.549 4.105 50 30 IIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876063 557397420 /nfs/dbraw/zinc/39/74/20/557397420.db2.gz ZHGZNIJNZVXSPO-JBCNATCCSA-N 1 2 435.911 4.357 50 30 IIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876063 557397424 /nfs/dbraw/zinc/39/74/24/557397424.db2.gz ZHGZNIJNZVXSPO-JBCNATCCSA-N 1 2 435.911 4.357 50 30 IIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102929484 557411471 /nfs/dbraw/zinc/41/14/71/557411471.db2.gz UMVXGAXNEZPHGH-SELCWUDQSA-N 1 2 427.913 4.110 50 30 IIEALO COc1cccc(NC(NC(=O)c2ccc(Br)cc2)=[NH+]Cc2ccncc2)c1 ZINC000045940617 557549082 /nfs/dbraw/zinc/54/90/82/557549082.db2.gz PZRGHLLCPCWWAL-UHFFFAOYSA-N 1 2 439.313 4.060 50 30 IIEALO C=CC[N@@H+](Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014956141 568827646 /nfs/dbraw/zinc/82/76/46/568827646.db2.gz DLVDBWLOAUZQDQ-HSZRJFAPSA-N 1 2 435.593 4.331 50 30 IIEALO C=CC[N@H+](Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014956141 568827647 /nfs/dbraw/zinc/82/76/47/568827647.db2.gz DLVDBWLOAUZQDQ-HSZRJFAPSA-N 1 2 435.593 4.331 50 30 IIEALO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc(C(=O)OC(C)C)cc1 ZINC000252624697 569202870 /nfs/dbraw/zinc/20/28/70/569202870.db2.gz PSZZWPTYKNZURJ-UHFFFAOYSA-N 1 2 427.464 4.384 50 30 IIEALO N#Cc1nc(-c2cccc3ccccc32)oc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000002434071 569303585 /nfs/dbraw/zinc/30/35/85/569303585.db2.gz LRHJBFSYXMNCTB-UHFFFAOYSA-N 1 2 438.487 4.417 50 30 IIEALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)cc(C)c2c1 ZINC000013347285 569312993 /nfs/dbraw/zinc/31/29/93/569312993.db2.gz BKTVXZCXBABZBS-UHFFFAOYSA-N 1 2 427.508 4.228 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc4oc(C(F)(F)F)nc4c3)CC2)cc1 ZINC000058315576 569452953 /nfs/dbraw/zinc/45/29/53/569452953.db2.gz BIGQFCKXEFXHOD-UHFFFAOYSA-N 1 2 429.402 4.068 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000009066028 569499892 /nfs/dbraw/zinc/49/98/92/569499892.db2.gz PACLHLBECBVTHA-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000009066028 569499893 /nfs/dbraw/zinc/49/98/93/569499893.db2.gz PACLHLBECBVTHA-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334471 569523164 /nfs/dbraw/zinc/52/31/64/569523164.db2.gz AIZCMCPTZFRTEN-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009334471 569523165 /nfs/dbraw/zinc/52/31/65/569523165.db2.gz AIZCMCPTZFRTEN-QHCPKHFHSA-N 1 2 445.519 4.341 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000020624315 521969258 /nfs/dbraw/zinc/96/92/58/521969258.db2.gz UAOOACARZZJCKB-UWOKGBPVSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000020624315 521969266 /nfs/dbraw/zinc/96/92/66/521969266.db2.gz UAOOACARZZJCKB-UWOKGBPVSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@@H](C)C2)C1=O ZINC000020611173 522818063 /nfs/dbraw/zinc/81/80/63/522818063.db2.gz LDAULIJEXPLQTR-FCBDRWCKSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@@H](C)C2)C1=O ZINC000020611173 522818070 /nfs/dbraw/zinc/81/80/70/522818070.db2.gz LDAULIJEXPLQTR-FCBDRWCKSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH+]c[nH]2)[C@@H]1c1ccc(Cl)cc1 ZINC000012429089 526268853 /nfs/dbraw/zinc/26/88/53/526268853.db2.gz DVWNIDAWYLVGOB-LJQANCHMSA-N 1 2 425.847 4.023 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)cc1 ZINC000021905755 526613101 /nfs/dbraw/zinc/61/31/01/526613101.db2.gz ZTAYPTRWHCXMDN-UHFFFAOYSA-N 1 2 436.968 4.222 50 30 IIEALO N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCC[NH+]1CCOCC1 ZINC000021523618 526784256 /nfs/dbraw/zinc/78/42/56/526784256.db2.gz ALKYUAPRLAHBPZ-UHFFFAOYSA-N 1 2 442.903 4.173 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009123732 556248307 /nfs/dbraw/zinc/24/83/07/556248307.db2.gz ZJKLLHBMJQXJIW-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009123732 556248309 /nfs/dbraw/zinc/24/83/09/556248309.db2.gz ZJKLLHBMJQXJIW-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096325045 557199528 /nfs/dbraw/zinc/19/95/28/557199528.db2.gz DFUPORPLPKZFNU-QHCPKHFHSA-N 1 2 429.520 4.477 50 30 IIEALO Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096325045 557199530 /nfs/dbraw/zinc/19/95/30/557199530.db2.gz DFUPORPLPKZFNU-QHCPKHFHSA-N 1 2 429.520 4.477 50 30 IIEALO CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000000801594 557220032 /nfs/dbraw/zinc/22/00/32/557220032.db2.gz IAISXFABHKZQQC-HXUWFJFHSA-N 1 2 437.521 4.012 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000102875138 557396780 /nfs/dbraw/zinc/39/67/80/557396780.db2.gz RSRUQVSEKUETJZ-YDJIHCHBSA-N 1 2 439.874 4.188 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000102875138 557396781 /nfs/dbraw/zinc/39/67/81/557396781.db2.gz RSRUQVSEKUETJZ-YDJIHCHBSA-N 1 2 439.874 4.188 50 30 IIEALO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+][C@@H](C)c2csc(C)n2)c1=O ZINC000015007178 568827835 /nfs/dbraw/zinc/82/78/35/568827835.db2.gz WIPLRZVXRHEXIO-ZDUSSCGKSA-N 1 2 433.961 4.387 50 30 IIEALO COc1ccc(OC)c(C[NH+]2CCN(c3nc(Cl)c(C#N)c(Cl)c3Cl)CC2)c1 ZINC000097029977 569403019 /nfs/dbraw/zinc/40/30/19/569403019.db2.gz SBXWUTTXCAPQPA-UHFFFAOYSA-N 1 2 441.746 4.253 50 30 IIEALO COC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CC[N@H+](C)C2 ZINC000009046267 569498282 /nfs/dbraw/zinc/49/82/82/569498282.db2.gz YGZUMDFVYGJOBW-IFRROFPPSA-N 1 2 443.750 4.395 50 30 IIEALO COC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CC[N@@H+](C)C2 ZINC000009046267 569498283 /nfs/dbraw/zinc/49/82/83/569498283.db2.gz YGZUMDFVYGJOBW-IFRROFPPSA-N 1 2 443.750 4.395 50 30 IIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C\c2cccc(C)c2)O3)CC1 ZINC000041586187 520576662 /nfs/dbraw/zinc/57/66/62/520576662.db2.gz AKRYQGOFZKYQQQ-HYARGMPZSA-N 1 2 435.520 4.400 50 30 IIEALO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)c1 ZINC000096324542 521316030 /nfs/dbraw/zinc/31/60/30/521316030.db2.gz GDWHLRABXMDTLD-FQEVSTJZSA-N 1 2 437.521 4.012 50 30 IIEALO COc1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000037857670 521952030 /nfs/dbraw/zinc/95/20/30/521952030.db2.gz UAOOACARZZJCKB-BBJIBYMTSA-N 1 2 439.508 4.409 50 30 IIEALO COc1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000037857670 521952046 /nfs/dbraw/zinc/95/20/46/521952046.db2.gz UAOOACARZZJCKB-BBJIBYMTSA-N 1 2 439.508 4.409 50 30 IIEALO COc1ccc(C[N@H+](Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 ZINC000057296821 524015431 /nfs/dbraw/zinc/01/54/31/524015431.db2.gz NXPJENSWMZZLCS-UHFFFAOYSA-N 1 2 434.565 4.034 50 30 IIEALO COc1ccc(C[N@@H+](Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 ZINC000057296821 524015437 /nfs/dbraw/zinc/01/54/37/524015437.db2.gz NXPJENSWMZZLCS-UHFFFAOYSA-N 1 2 434.565 4.034 50 30 IIEALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082067839 526240378 /nfs/dbraw/zinc/24/03/78/526240378.db2.gz VKXJISJMEQXYTL-STQMWFEESA-N 1 2 439.400 4.415 50 30 IIEALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082067839 526240382 /nfs/dbraw/zinc/24/03/82/526240382.db2.gz VKXJISJMEQXYTL-STQMWFEESA-N 1 2 439.400 4.415 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000012824637 526614109 /nfs/dbraw/zinc/61/41/09/526614109.db2.gz DGQPXXYDXNJDHN-UHFFFAOYSA-N 1 2 434.927 4.144 50 30 IIEALO C[C@@H](c1ccc([S@](C)=O)cc1)[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311051 556577344 /nfs/dbraw/zinc/57/73/44/556577344.db2.gz LCAMPDVOAOYIBZ-PEGYKEAPSA-N 1 2 429.611 4.258 50 30 IIEALO C[C@@H](c1ccc([S@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311051 556577346 /nfs/dbraw/zinc/57/73/46/556577346.db2.gz LCAMPDVOAOYIBZ-PEGYKEAPSA-N 1 2 429.611 4.258 50 30 IIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CC[NH+](CC)CC3)C2=O)c2ccccc21 ZINC000022935496 557052594 /nfs/dbraw/zinc/05/25/94/557052594.db2.gz QOMLTJIHEBUZPN-BUVRLJJBSA-N 1 2 431.536 4.121 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374261 557321435 /nfs/dbraw/zinc/32/14/35/557321435.db2.gz QLSNXZHIULLATD-MOBKVPTQSA-N 1 2 449.507 4.084 50 30 IIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374302 557321451 /nfs/dbraw/zinc/32/14/51/557321451.db2.gz SXANMWUYHCPMFZ-AYWGPLOBSA-N 1 2 445.519 4.182 50 30 IIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374302 557321453 /nfs/dbraw/zinc/32/14/53/557321453.db2.gz SXANMWUYHCPMFZ-AYWGPLOBSA-N 1 2 445.519 4.182 50 30 IIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1 ZINC000020220103 563024154 /nfs/dbraw/zinc/02/41/54/563024154.db2.gz NYBACRNTHSWBBA-UHFFFAOYSA-N 1 2 440.619 4.276 50 30 IIEALO C=CCOc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000027019378 568862904 /nfs/dbraw/zinc/86/29/04/568862904.db2.gz CQSFFUFJTQPOSE-HAVVHWLPSA-N 1 2 449.576 4.048 50 30 IIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)CC1 ZINC000019597338 569322211 /nfs/dbraw/zinc/32/22/11/569322211.db2.gz HYLYSSMJWANNKX-UHFFFAOYSA-N 1 2 446.551 4.292 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(Cl)c1 ZINC000020309230 569359557 /nfs/dbraw/zinc/35/95/57/569359557.db2.gz PLLNJFZHSTXOGM-LJQANCHMSA-N 1 2 449.334 4.229 50 30 IIEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1 ZINC000031174674 569454303 /nfs/dbraw/zinc/45/43/03/569454303.db2.gz QCHDDUVALLYINF-HXUWFJFHSA-N 1 2 436.556 4.192 50 30 IIEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1 ZINC000031174674 569454304 /nfs/dbraw/zinc/45/43/04/569454304.db2.gz QCHDDUVALLYINF-HXUWFJFHSA-N 1 2 436.556 4.192 50 30 IIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015919352 519060747 /nfs/dbraw/zinc/06/07/47/519060747.db2.gz FBTKIGVYWIEJFA-JOCHJYFZSA-N 1 2 447.491 4.018 50 30 IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCCC2)C1=O ZINC000020611211 522818651 /nfs/dbraw/zinc/81/86/51/522818651.db2.gz XNVXIZZVKSEZHS-QRVIBDJDSA-N 1 2 439.508 4.410 50 30 biogenic IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036654285 523040134 /nfs/dbraw/zinc/04/01/34/523040134.db2.gz OYKNUSLWVJEMJM-AREMUKBSSA-N 1 2 447.579 4.336 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036654285 523040150 /nfs/dbraw/zinc/04/01/50/523040150.db2.gz OYKNUSLWVJEMJM-AREMUKBSSA-N 1 2 447.579 4.336 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020611347 523423216 /nfs/dbraw/zinc/42/32/16/523423216.db2.gz FOGOXDHCPJCCCE-OFNOZLENSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020611347 523423220 /nfs/dbraw/zinc/42/32/20/523423220.db2.gz FOGOXDHCPJCCCE-OFNOZLENSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000022797301 526198283 /nfs/dbraw/zinc/19/82/83/526198283.db2.gz WZFGHRVUDYFRQS-AREMUKBSSA-N 1 2 440.547 4.064 50 30 IIEALO COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000014926771 556459131 /nfs/dbraw/zinc/45/91/31/556459131.db2.gz JWMUJDIETWTXRG-UHFFFAOYSA-N 1 2 437.371 4.390 50 30 IIEALO COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000014926771 556459134 /nfs/dbraw/zinc/45/91/34/556459134.db2.gz JWMUJDIETWTXRG-UHFFFAOYSA-N 1 2 437.371 4.390 50 30 IIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024080991 557135595 /nfs/dbraw/zinc/13/55/95/557135595.db2.gz RLOQUAQNFXQCHG-OAQYLSRUSA-N 1 2 442.943 4.187 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000101288217 557268677 /nfs/dbraw/zinc/26/86/77/557268677.db2.gz QMEMQMXBWUSIGQ-MRJHHRETSA-N 1 2 449.532 4.021 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000102874727 557396567 /nfs/dbraw/zinc/39/65/67/557396567.db2.gz ODPIHALDMKBXJI-MOBKVPTQSA-N 1 2 445.450 4.280 50 30 IIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000102929482 557411374 /nfs/dbraw/zinc/41/13/74/557411374.db2.gz UMVXGAXNEZPHGH-GHNGSUTGSA-N 1 2 427.913 4.110 50 30 IIEALO CC(C)(C)NC1=[NH+]c2ncccc2N[C@@]12CCCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 ZINC000096309861 557776864 /nfs/dbraw/zinc/77/68/64/557776864.db2.gz UKDZUEVVBSXRFJ-HSZRJFAPSA-N 1 2 449.584 4.243 50 30 biogenic IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(Cl)c1 ZINC000020309228 569359575 /nfs/dbraw/zinc/35/95/75/569359575.db2.gz PLLNJFZHSTXOGM-IBGZPJMESA-N 1 2 449.334 4.229 50 30 IIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020610826 520417699 /nfs/dbraw/zinc/41/76/99/520417699.db2.gz HARVLEMMZDHHDO-UUYOSTAYSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020610826 520417711 /nfs/dbraw/zinc/41/77/11/520417711.db2.gz HARVLEMMZDHHDO-UUYOSTAYSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)cc1 ZINC000020503959 521937629 /nfs/dbraw/zinc/93/76/29/521937629.db2.gz YIQNZDSHGYTSMT-UCQKPKSFSA-N 1 2 429.472 4.427 50 30 IIEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)cc1 ZINC000020503959 521937637 /nfs/dbraw/zinc/93/76/37/521937637.db2.gz YIQNZDSHGYTSMT-UCQKPKSFSA-N 1 2 429.472 4.427 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000096101653 527672209 /nfs/dbraw/zinc/67/22/09/527672209.db2.gz LLWLYQJNTYUGNZ-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000096101653 527672213 /nfs/dbraw/zinc/67/22/13/527672213.db2.gz LLWLYQJNTYUGNZ-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008740604 556206279 /nfs/dbraw/zinc/20/62/79/556206279.db2.gz XMOFZXZVSBXBKJ-HXUWFJFHSA-N 1 2 437.521 4.012 50 30 IIEALO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009046377 556242860 /nfs/dbraw/zinc/24/28/60/556242860.db2.gz HJNKYIQMVNFYCC-NRFANRHFSA-N 1 2 449.532 4.178 50 30 IIEALO C#CCOc1c(Cl)cc(CNC2(c3noc(C[NH+](CC)CC)n3)CCCC2)cc1OC ZINC000072302071 556526506 /nfs/dbraw/zinc/52/65/06/556526506.db2.gz RYKNWQRQRFDDPM-UHFFFAOYSA-N 1 2 446.979 4.145 50 30 IIEALO C[C@H](c1ccc([S@@](C)=O)cc1)[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311054 556577338 /nfs/dbraw/zinc/57/73/38/556577338.db2.gz LCAMPDVOAOYIBZ-HOLBHBGLSA-N 1 2 429.611 4.258 50 30 IIEALO C[C@H](c1ccc([S@@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311054 556577340 /nfs/dbraw/zinc/57/73/40/556577340.db2.gz LCAMPDVOAOYIBZ-HOLBHBGLSA-N 1 2 429.611 4.258 50 30 IIEALO CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)c1 ZINC000016805666 556643686 /nfs/dbraw/zinc/64/36/86/556643686.db2.gz GRJZCJLZOZWRKB-JOCHJYFZSA-N 1 2 449.507 4.324 50 30 IIEALO Cc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997828 556838526 /nfs/dbraw/zinc/83/85/26/556838526.db2.gz TVUWXQUDACFEJV-UHFFFAOYSA-N 1 2 434.565 4.154 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000091323631 557141400 /nfs/dbraw/zinc/14/14/00/557141400.db2.gz GYIBKHZPQXQFPJ-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000091323631 557141402 /nfs/dbraw/zinc/14/14/02/557141402.db2.gz GYIBKHZPQXQFPJ-FQEVSTJZSA-N 1 2 439.874 4.344 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102515649 557350671 /nfs/dbraw/zinc/35/06/71/557350671.db2.gz WVDLFRVJTOFILW-JBCNATCCSA-N 1 2 435.911 4.357 50 30 IIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102515649 557350675 /nfs/dbraw/zinc/35/06/75/557350675.db2.gz WVDLFRVJTOFILW-JBCNATCCSA-N 1 2 435.911 4.357 50 30 IIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008817051 569476881 /nfs/dbraw/zinc/47/68/81/569476881.db2.gz RKDIBWHGAVQJQY-QHCPKHFHSA-N 1 2 445.519 4.339 50 30 IIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008817051 569476882 /nfs/dbraw/zinc/47/68/82/569476882.db2.gz RKDIBWHGAVQJQY-QHCPKHFHSA-N 1 2 445.519 4.339 50 30 IIEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000009535605 569545580 /nfs/dbraw/zinc/54/55/80/569545580.db2.gz UAZPEEJOIFJLKP-QHCPKHFHSA-N 1 2 433.531 4.278 50 30 IIEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000009535605 569545581 /nfs/dbraw/zinc/54/55/81/569545581.db2.gz UAZPEEJOIFJLKP-QHCPKHFHSA-N 1 2 433.531 4.278 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020611349 523420913 /nfs/dbraw/zinc/42/09/13/523420913.db2.gz FOGOXDHCPJCCCE-RANIVTSPSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020611349 523420925 /nfs/dbraw/zinc/42/09/25/523420925.db2.gz FOGOXDHCPJCCCE-RANIVTSPSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(O)cc1 ZINC000000702960 557138197 /nfs/dbraw/zinc/13/81/97/557138197.db2.gz ATFCHVLACRCXAN-JOCHJYFZSA-N 1 2 443.459 4.004 50 30 IIEALO C=CCC1(CC=C)CCCC[N@H+]1Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC ZINC000015076631 568828017 /nfs/dbraw/zinc/82/80/17/568828017.db2.gz GIHDBHRJTIJPDE-UHFFFAOYSA-N 1 2 437.650 4.226 50 30 IIEALO C=CCC1(CC=C)CCCC[N@@H+]1Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC ZINC000015076631 568828018 /nfs/dbraw/zinc/82/80/18/568828018.db2.gz GIHDBHRJTIJPDE-UHFFFAOYSA-N 1 2 437.650 4.226 50 30 IIEALO CCOc1cc(C[N@@H+]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(Br)c1O ZINC000328595449 569317694 /nfs/dbraw/zinc/31/76/94/569317694.db2.gz VISZKSMRCNJBJB-CQSZACIVSA-N 1 2 429.355 4.247 50 30 IIEALO CCOc1cc(C[N@H+]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(Br)c1O ZINC000328595449 569317695 /nfs/dbraw/zinc/31/76/95/569317695.db2.gz VISZKSMRCNJBJB-CQSZACIVSA-N 1 2 429.355 4.247 50 30 IIEALO N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)C[NH+]1CCOCC1 ZINC000019830859 569330165 /nfs/dbraw/zinc/33/01/65/569330165.db2.gz HXLYOZQOJUTWTR-GOSISDBHSA-N 1 2 437.590 4.134 50 30 IIEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@H]1c1ccc(Br)cc1 ZINC000059515203 520059035 /nfs/dbraw/zinc/05/90/35/520059035.db2.gz PHVNPBASQGELAT-SFHVURJKSA-N 1 2 433.350 4.496 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c(OC)c1OC ZINC000020610591 523423180 /nfs/dbraw/zinc/42/31/80/523423180.db2.gz MSEOPMLEOSBVGK-MNAFEPAFSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)c(OC)c1OC ZINC000020610591 523423186 /nfs/dbraw/zinc/42/31/86/523423186.db2.gz MSEOPMLEOSBVGK-MNAFEPAFSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO N#Cc1ccc(C[NH+]2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 ZINC000022785166 526615768 /nfs/dbraw/zinc/61/57/68/526615768.db2.gz DWWZVLQUISEMJZ-VWLOTQADSA-N 1 2 428.511 4.195 50 30 IIEALO N#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2CCC[NH+]1CCOCC1 ZINC000027865796 556434600 /nfs/dbraw/zinc/43/46/00/556434600.db2.gz PQAWZCKZPFILRY-UHFFFAOYSA-N 1 2 444.579 4.008 50 30 IIEALO O=C(c1n[nH]c2c1CCCC2)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000097086810 556982937 /nfs/dbraw/zinc/98/29/37/556982937.db2.gz XBSRCRUEJMXLGC-RUZDIDTESA-N 1 2 432.572 4.142 50 30 IIEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)cc2)CC1 ZINC000023322713 557083743 /nfs/dbraw/zinc/08/37/43/557083743.db2.gz IPNWSHXCDJZLIE-UHFFFAOYSA-N 1 2 433.943 4.459 50 30 IIEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)cc2)CC1 ZINC000023322713 557083746 /nfs/dbraw/zinc/08/37/46/557083746.db2.gz IPNWSHXCDJZLIE-UHFFFAOYSA-N 1 2 433.943 4.459 50 30 IIEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000019792750 568855065 /nfs/dbraw/zinc/85/50/65/568855065.db2.gz OWPZMRJDHNJQJI-QHCPKHFHSA-N 1 2 427.614 4.310 50 30 IIEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000019792750 568855068 /nfs/dbraw/zinc/85/50/68/568855068.db2.gz OWPZMRJDHNJQJI-QHCPKHFHSA-N 1 2 427.614 4.310 50 30 IIEALO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000252695444 569211198 /nfs/dbraw/zinc/21/11/98/569211198.db2.gz ZXZKPBXOLRXLDZ-GWLNESLPSA-N 1 2 429.601 4.152 50 30 biogenic IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979913 569305729 /nfs/dbraw/zinc/30/57/29/569305729.db2.gz XLCDLTVXNKSESY-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979913 569305731 /nfs/dbraw/zinc/30/57/31/569305731.db2.gz XLCDLTVXNKSESY-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(Cl)cc1 ZINC000020308995 569359593 /nfs/dbraw/zinc/35/95/93/569359593.db2.gz MENDOWZVSBCBRO-IBGZPJMESA-N 1 2 449.334 4.229 50 30 IIEALO COc1ccc(-c2nc(C[NH+]3CCN(c4nc5c(cc4C#N)CCCC5)CC3)cs2)cc1 ZINC000095348645 569361552 /nfs/dbraw/zinc/36/15/52/569361552.db2.gz VLSHMGBHADLNLA-UHFFFAOYSA-N 1 2 445.592 4.286 50 30 IIEALO Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccccc3)[NH+]3CCOCC3)o2)c(C)c1 ZINC000028405403 569409882 /nfs/dbraw/zinc/40/98/82/569409882.db2.gz UOJONIBOOYIWBQ-QFIPXVFZSA-N 1 2 432.524 4.228 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000009066034 569499861 /nfs/dbraw/zinc/49/98/61/569499861.db2.gz PACLHLBECBVTHA-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000009066034 569499862 /nfs/dbraw/zinc/49/98/62/569499862.db2.gz PACLHLBECBVTHA-HSZRJFAPSA-N 1 2 445.519 4.341 50 30 IIEALO CCOC(=O)c1sc(NC2=[NH+][C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)nc1C ZINC000009348911 569524645 /nfs/dbraw/zinc/52/46/45/569524645.db2.gz QUHJTLCETZBJLN-SFHVURJKSA-N 1 2 438.553 4.193 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000102502425 526951771 /nfs/dbraw/zinc/95/17/71/526951771.db2.gz VLNJPBMSDYLXPV-HOGKFDNTSA-N 1 2 427.460 4.141 50 30 IIEALO O=[N+]([O-])c1ccc(N2CC[NH+](CC#CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000067319118 527362370 /nfs/dbraw/zinc/36/23/70/527362370.db2.gz NMIOEOJJGGDRAI-UHFFFAOYSA-N 1 2 441.531 4.046 50 30 IIEALO O=C(c1n[nH]c2c1CCCC2)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000097086811 556982944 /nfs/dbraw/zinc/98/29/44/556982944.db2.gz XBSRCRUEJMXLGC-VWLOTQADSA-N 1 2 432.572 4.142 50 30 IIEALO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100570686 557265025 /nfs/dbraw/zinc/26/50/25/557265025.db2.gz FRRGARQCLFHABC-INIZCTEOSA-N 1 2 438.336 4.274 50 30 IIEALO Cc1nc2cc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)ccc2n1-c1ccccc1 ZINC000023436694 557354616 /nfs/dbraw/zinc/35/46/16/557354616.db2.gz QAQRNBFWEZWPJL-UHFFFAOYSA-N 1 2 435.531 4.164 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000102881110 557407778 /nfs/dbraw/zinc/40/77/78/557407778.db2.gz VSVRHJNOVNSADE-YDJIHCHBSA-N 1 2 439.874 4.188 50 30 IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102881110 557407781 /nfs/dbraw/zinc/40/77/81/557407781.db2.gz VSVRHJNOVNSADE-YDJIHCHBSA-N 1 2 439.874 4.188 50 30 IIEALO O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(c2cccc[nH+]2)C/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000032925455 568866311 /nfs/dbraw/zinc/86/63/11/568866311.db2.gz UMXQNEUEXGQEDK-AYKLPDECSA-N 1 2 442.431 4.454 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc(F)cc1 ZINC000020309102 569359604 /nfs/dbraw/zinc/35/96/04/569359604.db2.gz GZNJCDWFDAVDAX-JOCHJYFZSA-N 1 2 448.494 4.215 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000095099891 519020905 /nfs/dbraw/zinc/02/09/05/519020905.db2.gz LFXPLDZIRRNTBM-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000095099891 519020912 /nfs/dbraw/zinc/02/09/12/519020912.db2.gz LFXPLDZIRRNTBM-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@@H]1c1ccc(Br)cc1 ZINC000059515202 520059244 /nfs/dbraw/zinc/05/92/44/520059244.db2.gz PHVNPBASQGELAT-GOSISDBHSA-N 1 2 433.350 4.496 50 30 IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@H](C)C2)C1=O ZINC000020611175 522817942 /nfs/dbraw/zinc/81/79/42/522817942.db2.gz LDAULIJEXPLQTR-CEABSUDRSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@H](C)C2)C1=O ZINC000020611175 522817947 /nfs/dbraw/zinc/81/79/47/522817947.db2.gz LDAULIJEXPLQTR-CEABSUDRSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c(OC)c1OC ZINC000020610472 523421519 /nfs/dbraw/zinc/42/15/19/523421519.db2.gz KBVDOOXMWPDGPW-STZFKDTASA-N 1 2 439.508 4.410 50 30 biogenic IIEALO Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000029808341 526241733 /nfs/dbraw/zinc/24/17/33/526241733.db2.gz SCWXDOUSNPPXPV-UHFFFAOYSA-N 1 2 437.543 4.446 50 30 IIEALO Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000029808341 526241739 /nfs/dbraw/zinc/24/17/39/526241739.db2.gz SCWXDOUSNPPXPV-UHFFFAOYSA-N 1 2 437.543 4.446 50 30 IIEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000013690729 526484300 /nfs/dbraw/zinc/48/43/00/526484300.db2.gz AZXXFURYXJDZKG-QFIPXVFZSA-N 1 2 447.539 4.015 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000008985713 526639711 /nfs/dbraw/zinc/63/97/11/526639711.db2.gz WIOUGFWOTAZVNC-JOCHJYFZSA-N 1 2 445.450 4.437 50 30 IIEALO O=C(N=C(Nc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1)c1ccc(F)cc1 ZINC000032946295 527661156 /nfs/dbraw/zinc/66/11/56/527661156.db2.gz YPNUJLOTTOBUNV-UHFFFAOYSA-N 1 2 434.490 4.391 50 30 IIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008740970 556206617 /nfs/dbraw/zinc/20/66/17/556206617.db2.gz SXUHZWQXTNXLGU-IBGZPJMESA-N 1 2 433.335 4.442 50 30 IIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000013756974 556300764 /nfs/dbraw/zinc/30/07/64/556300764.db2.gz IBMKAAKWKAOBCL-OVBDPADQSA-N 1 2 443.598 4.448 50 30 IIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](Cc3cccs3)C[C@H]3CCCO3)sc2C1 ZINC000248338213 556680927 /nfs/dbraw/zinc/68/09/27/556680927.db2.gz RBMWWRGGIGRHGI-HZPDHXFCSA-N 1 2 429.611 4.426 50 30 IIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+](Cc3cccs3)C[C@H]3CCCO3)sc2C1 ZINC000248338213 556680931 /nfs/dbraw/zinc/68/09/31/556680931.db2.gz RBMWWRGGIGRHGI-HZPDHXFCSA-N 1 2 429.611 4.426 50 30 IIEALO C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376204 562935063 /nfs/dbraw/zinc/93/50/63/562935063.db2.gz SLTKVVNFYAYDQU-LBPRGKRZSA-N 1 2 446.989 4.207 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009177330 562967881 /nfs/dbraw/zinc/96/78/81/562967881.db2.gz AZXVHGLYSPMUHG-QFIPXVFZSA-N 1 2 449.507 4.240 50 30 IIEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000015061951 568828153 /nfs/dbraw/zinc/82/81/53/568828153.db2.gz YJTQVKNSHGPUJC-NRFANRHFSA-N 1 2 437.565 4.055 50 30 IIEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000015061951 568828155 /nfs/dbraw/zinc/82/81/55/568828155.db2.gz YJTQVKNSHGPUJC-NRFANRHFSA-N 1 2 437.565 4.055 50 30 IIEALO N#Cc1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1)CCCC2 ZINC000010212885 569299441 /nfs/dbraw/zinc/29/94/41/569299441.db2.gz SMKRZGIGYVFMEG-UHFFFAOYSA-N 1 2 446.561 4.358 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc(F)cc1 ZINC000020309100 569359588 /nfs/dbraw/zinc/35/95/88/569359588.db2.gz GZNJCDWFDAVDAX-QFIPXVFZSA-N 1 2 448.494 4.215 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000008897821 569483961 /nfs/dbraw/zinc/48/39/61/569483961.db2.gz LFXCJXUYMZMKJD-JOCHJYFZSA-N 1 2 427.460 4.298 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000095099892 519019752 /nfs/dbraw/zinc/01/97/52/519019752.db2.gz LFXPLDZIRRNTBM-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000095099892 519019760 /nfs/dbraw/zinc/01/97/60/519019760.db2.gz LFXPLDZIRRNTBM-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccc(C)c2)O3)CC1 ZINC000094993416 520578444 /nfs/dbraw/zinc/57/84/44/520578444.db2.gz AKRYQGOFZKYQQQ-HMAPJEAMSA-N 1 2 435.520 4.400 50 30 IIEALO COc1cccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000022797309 526198397 /nfs/dbraw/zinc/19/83/97/526198397.db2.gz WZFGHRVUDYFRQS-SANMLTNESA-N 1 2 440.547 4.064 50 30 IIEALO O=C(N=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000032946367 527660884 /nfs/dbraw/zinc/66/08/84/527660884.db2.gz MHXBIGWTHNSEEM-UHFFFAOYSA-N 1 2 434.490 4.391 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000022146443 527672466 /nfs/dbraw/zinc/67/24/66/527672466.db2.gz GQHBVTNFFRXCFK-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1 ZINC000022146443 527672467 /nfs/dbraw/zinc/67/24/67/527672467.db2.gz GQHBVTNFFRXCFK-HXUWFJFHSA-N 1 2 439.874 4.344 50 30 IIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009042751 556242414 /nfs/dbraw/zinc/24/24/14/556242414.db2.gz PFQRLBDBBOSSGI-QFIPXVFZSA-N 1 2 449.507 4.242 50 30 IIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009236448 556263757 /nfs/dbraw/zinc/26/37/57/556263757.db2.gz ZEFKGLOCUJHFKV-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009236448 556263761 /nfs/dbraw/zinc/26/37/61/556263761.db2.gz ZEFKGLOCUJHFKV-QHCPKHFHSA-N 1 2 443.503 4.117 50 30 IIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1 ZINC000015952576 556569162 /nfs/dbraw/zinc/56/91/62/556569162.db2.gz BRLAQJITDTTWID-JOCHJYFZSA-N 1 2 449.507 4.242 50 30 IIEALO CCc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997358 556839438 /nfs/dbraw/zinc/83/94/38/556839438.db2.gz NVOXNTMBEXGOEJ-UHFFFAOYSA-N 1 2 434.565 4.099 50 30 IIEALO COC(=O)c1c(/N=C/c2cc(Cl)cc(Br)c2O)sc2c1CC[N@H+](C)C2 ZINC000019995639 556957093 /nfs/dbraw/zinc/95/70/93/556957093.db2.gz GDJYUFXWOXJJRW-IFRROFPPSA-N 1 2 443.750 4.395 50 30 IIEALO COC(=O)c1c(/N=C/c2cc(Cl)cc(Br)c2O)sc2c1CC[N@@H+](C)C2 ZINC000019995639 556957095 /nfs/dbraw/zinc/95/70/95/556957095.db2.gz GDJYUFXWOXJJRW-IFRROFPPSA-N 1 2 443.750 4.395 50 30 IIEALO CCc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCC[NH+]1CCOCC1 ZINC000046134452 557041020 /nfs/dbraw/zinc/04/10/20/557041020.db2.gz SWWAFCCTIJDWNE-UHFFFAOYSA-N 1 2 436.600 4.077 50 30 IIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000018210552 557252143 /nfs/dbraw/zinc/25/21/43/557252143.db2.gz WFZJDTQWEQDHNX-XMMPIXPASA-N 1 2 448.563 4.111 50 30 IIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374264 557321331 /nfs/dbraw/zinc/32/13/31/557321331.db2.gz QLSNXZHIULLATD-HOGKFDNTSA-N 1 2 449.507 4.084 50 30 IIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374298 557321369 /nfs/dbraw/zinc/32/13/69/557321369.db2.gz SXANMWUYHCPMFZ-ZHHPLPSFSA-N 1 2 445.519 4.182 50 30 IIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374298 557321373 /nfs/dbraw/zinc/32/13/73/557321373.db2.gz SXANMWUYHCPMFZ-ZHHPLPSFSA-N 1 2 445.519 4.182 50 30 IIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876066 557397538 /nfs/dbraw/zinc/39/75/38/557397538.db2.gz ZHGZNIJNZVXSPO-MRJHHRETSA-N 1 2 435.911 4.357 50 30 IIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876066 557397541 /nfs/dbraw/zinc/39/75/41/557397541.db2.gz ZHGZNIJNZVXSPO-MRJHHRETSA-N 1 2 435.911 4.357 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979911 569305749 /nfs/dbraw/zinc/30/57/49/569305749.db2.gz XLCDLTVXNKSESY-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979911 569305750 /nfs/dbraw/zinc/30/57/50/569305750.db2.gz XLCDLTVXNKSESY-SANMLTNESA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)cc(OC)c1OC ZINC000008823674 569477102 /nfs/dbraw/zinc/47/71/02/569477102.db2.gz RJBFDKKIOKULIX-NDENLUEZSA-N 1 2 439.508 4.410 50 30 IIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951451 569489902 /nfs/dbraw/zinc/48/99/02/569489902.db2.gz ZPLUIBUKWQQWPS-OVBDPADQSA-N 1 2 449.646 4.258 50 30 IIEALO C=CCN(Cc1cn2cc(Cl)ccc2[nH+]1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009643222 569555879 /nfs/dbraw/zinc/55/58/79/569555879.db2.gz PAAGTJLWTVJNOP-UHFFFAOYSA-N 1 2 429.851 4.383 50 30 IIEALO C=CC[NH+]1CCN(c2nn3c(nc(-c4ccc(F)cc4)c3NC3CCCC3)s2)CC1 ZINC000035526544 518867845 /nfs/dbraw/zinc/86/78/45/518867845.db2.gz WDRZTMZWWCDZTR-UHFFFAOYSA-N 1 2 426.565 4.259 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000013130984 519021015 /nfs/dbraw/zinc/02/10/15/519021015.db2.gz HGZQMIUAYXOXMW-NRFANRHFSA-N 1 2 449.532 4.178 50 30 IIEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(O)c(Br)c3)cc2F)CC1 ZINC000012610407 521697493 /nfs/dbraw/zinc/69/74/93/521697493.db2.gz MQEHOGFNZMJPKE-XVNBXDOJSA-N 1 2 433.321 4.332 50 30 IIEALO COc1cc(/C=C2/Oc3c(c(C)cc(O)c3C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000037857553 521953126 /nfs/dbraw/zinc/95/31/26/521953126.db2.gz IJXOUIXKOZVUBR-YBFXNURJSA-N 1 2 439.508 4.329 50 30 IIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1 ZINC000020309133 557007150 /nfs/dbraw/zinc/00/71/50/557007150.db2.gz HCBRSAUVYNVBHU-JOCHJYFZSA-N 1 2 430.504 4.075 50 30 IIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307877 557053724 /nfs/dbraw/zinc/05/37/24/557053724.db2.gz RBMWWRGGIGRHGI-CVEARBPZSA-N 1 2 429.611 4.426 50 30 IIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307877 557053728 /nfs/dbraw/zinc/05/37/28/557053728.db2.gz RBMWWRGGIGRHGI-CVEARBPZSA-N 1 2 429.611 4.426 50 30 IIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534089 557344241 /nfs/dbraw/zinc/34/42/41/557344241.db2.gz HPFZKBRSUUSLRX-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534089 557344243 /nfs/dbraw/zinc/34/42/43/557344243.db2.gz HPFZKBRSUUSLRX-AYWGPLOBSA-N 1 2 445.519 4.184 50 30 IIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020610771 520418952 /nfs/dbraw/zinc/41/89/52/520418952.db2.gz PMSVRLKPJXULKA-ODLFYWEKSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020610771 520418962 /nfs/dbraw/zinc/41/89/62/520418962.db2.gz PMSVRLKPJXULKA-ODLFYWEKSA-N 1 2 427.497 4.266 50 30 biogenic IIEALO COc1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000037857669 521952348 /nfs/dbraw/zinc/95/23/48/521952348.db2.gz UAOOACARZZJCKB-PZUDMAOCSA-N 1 2 439.508 4.409 50 30 IIEALO COc1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000037857669 521952355 /nfs/dbraw/zinc/95/23/55/521952355.db2.gz UAOOACARZZJCKB-PZUDMAOCSA-N 1 2 439.508 4.409 50 30 IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624495 521969677 /nfs/dbraw/zinc/96/96/77/521969677.db2.gz PRHVTGINQACFIQ-RKQRPNFGSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624495 521969687 /nfs/dbraw/zinc/96/96/87/521969687.db2.gz PRHVTGINQACFIQ-RKQRPNFGSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO C[N@H+](CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccc2c(c1)OCCO2 ZINC000022240963 522406256 /nfs/dbraw/zinc/40/62/56/522406256.db2.gz RWWVBFZQWBZNIX-UHFFFAOYSA-N 1 2 440.481 4.210 50 30 IIEALO C[N@@H+](CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccc2c(c1)OCCO2 ZINC000022240963 522406265 /nfs/dbraw/zinc/40/62/65/522406265.db2.gz RWWVBFZQWBZNIX-UHFFFAOYSA-N 1 2 440.481 4.210 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414373 523051695 /nfs/dbraw/zinc/05/16/95/523051695.db2.gz SUCYWUHVSAARIF-HSZRJFAPSA-N 1 2 439.581 4.055 50 30 IIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414373 523051697 /nfs/dbraw/zinc/05/16/97/523051697.db2.gz SUCYWUHVSAARIF-HSZRJFAPSA-N 1 2 439.581 4.055 50 30 IIEALO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCC[NH+]2CCOCC2)cc1 ZINC000020463801 524692375 /nfs/dbraw/zinc/69/23/75/524692375.db2.gz MDFAKMKYFNNXNO-UHFFFAOYSA-N 1 2 439.563 4.311 50 30 IIEALO Cc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc2c1C ZINC000022997925 556838846 /nfs/dbraw/zinc/83/88/46/556838846.db2.gz XGDKIDIWQHAKES-UHFFFAOYSA-N 1 2 434.565 4.154 50 30 IIEALO COCC[NH+](CCOC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000023127135 557011894 /nfs/dbraw/zinc/01/18/94/557011894.db2.gz XAPZQBQPWXAQQB-HMAPJEAMSA-N 1 2 437.492 4.158 50 30 biogenic IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(O)cc1 ZINC000000702959 557138257 /nfs/dbraw/zinc/13/82/57/557138257.db2.gz ATFCHVLACRCXAN-QFIPXVFZSA-N 1 2 443.459 4.004 50 30 IIEALO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000102845476 557309229 /nfs/dbraw/zinc/30/92/29/557309229.db2.gz WZCJPTTUDBUIPK-GOSISDBHSA-N 1 2 431.945 4.401 50 30 IIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000102881115 557407735 /nfs/dbraw/zinc/40/77/35/557407735.db2.gz VSVRHJNOVNSADE-NHFXJNLRSA-N 1 2 439.874 4.188 50 30 IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000102881115 557407738 /nfs/dbraw/zinc/40/77/38/557407738.db2.gz VSVRHJNOVNSADE-NHFXJNLRSA-N 1 2 439.874 4.188 50 30 IIEALO Cc1ccc(N2C(=O)C(C)(C)[C@@H]([NH+]3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015729228 568813340 /nfs/dbraw/zinc/81/33/40/568813340.db2.gz MQXZQSKIRHVQHP-SXHXIUBKSA-N 1 2 435.612 4.436 50 30 IIEALO C=CC[N@@H+](Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000014956145 568827821 /nfs/dbraw/zinc/82/78/21/568827821.db2.gz DLVDBWLOAUZQDQ-QHCPKHFHSA-N 1 2 435.593 4.331 50 30 IIEALO C=CC[N@H+](Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000014956145 568827822 /nfs/dbraw/zinc/82/78/22/568827822.db2.gz DLVDBWLOAUZQDQ-QHCPKHFHSA-N 1 2 435.593 4.331 50 30 IIEALO CC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)s1 ZINC000019823253 568855311 /nfs/dbraw/zinc/85/53/11/568855311.db2.gz SPROYDIZXLYCEB-UHFFFAOYSA-N 1 2 444.600 4.418 50 30 IIEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc(Cl)cc2Cl)ccc1Br ZINC000096562338 569401143 /nfs/dbraw/zinc/40/11/43/569401143.db2.gz GPQDTOUDSUWCAN-UHFFFAOYSA-N 1 2 432.101 4.307 50 30 IIEALO COC(=O)c1c2c(sc1/[NH+]=C/N(C)C)CN(c1ncc(C(F)(F)F)cc1Cl)CC2 ZINC000008681041 132290161 /nfs/dbraw/zinc/29/01/61/132290161.db2.gz LIPWCRFXAHYZJZ-PGGKNCGUSA-N 1 2 446.882 4.386 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875493 523044275 /nfs/dbraw/zinc/04/42/75/523044275.db2.gz WBUPBBKMWAAILA-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875493 523044281 /nfs/dbraw/zinc/04/42/81/523044281.db2.gz WBUPBBKMWAAILA-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000008743853 556208127 /nfs/dbraw/zinc/20/81/27/556208127.db2.gz LILDGWPPVPTUFT-QHCPKHFHSA-N 1 2 445.519 4.339 50 30 IIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000008743853 556208128 /nfs/dbraw/zinc/20/81/28/556208128.db2.gz LILDGWPPVPTUFT-QHCPKHFHSA-N 1 2 445.519 4.339 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCCc3ccc(Br)s3)CC2)cc1 ZINC000014248242 557329468 /nfs/dbraw/zinc/32/94/68/557329468.db2.gz RDBJBLZGAXIWBP-UHFFFAOYSA-N 1 2 432.387 4.049 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023437998 557354792 /nfs/dbraw/zinc/35/47/92/557354792.db2.gz NFODHERLOPXILU-UHFFFAOYSA-N 1 2 425.532 4.009 50 30 IIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000102874730 557396452 /nfs/dbraw/zinc/39/64/52/557396452.db2.gz ODPIHALDMKBXJI-HOGKFDNTSA-N 1 2 445.450 4.280 50 30 IIEALO C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376207 562935039 /nfs/dbraw/zinc/93/50/39/562935039.db2.gz SLTKVVNFYAYDQU-GFCCVEGCSA-N 1 2 446.989 4.207 50 30 IIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](CC)CC3)C2=O)c2ccccc21 ZINC000032501346 568811647 /nfs/dbraw/zinc/81/16/47/568811647.db2.gz QOMLTJIHEBUZPN-IWIPYMOSSA-N 1 2 431.536 4.121 50 30 IIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951452 569489877 /nfs/dbraw/zinc/48/98/77/569489877.db2.gz ZPLUIBUKWQQWPS-SDLXJUDFSA-N 1 2 449.646 4.258 50 30 IIEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013690730 526483470 /nfs/dbraw/zinc/48/34/70/526483470.db2.gz AZXXFURYXJDZKG-JOCHJYFZSA-N 1 2 447.539 4.015 50 30 IIEALO C/C(=N\OCC(=O)ONC(=[NH2+])COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000008648440 556195982 /nfs/dbraw/zinc/19/59/82/556195982.db2.gz KQMZARDGULMLIY-FOKLQQMPSA-N 1 2 444.702 4.282 50 30 IIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009046376 556242778 /nfs/dbraw/zinc/24/27/78/556242778.db2.gz HJNKYIQMVNFYCC-OAQYLSRUSA-N 1 2 449.532 4.178 50 30 IIEALO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032753453 556322541 /nfs/dbraw/zinc/32/25/41/556322541.db2.gz KPBZEVNYTVSPLI-UHFFFAOYSA-N 1 2 441.506 4.276 50 30 IIEALO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032753453 556322543 /nfs/dbraw/zinc/32/25/43/556322543.db2.gz KPBZEVNYTVSPLI-UHFFFAOYSA-N 1 2 441.506 4.276 50 30 IIEALO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000097965278 568615473 /nfs/dbraw/zinc/61/54/73/568615473.db2.gz LKKMZWZNFWFICJ-QGZVFWFLSA-N 1 2 435.471 4.016 50 30 IIEALO C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(O)=C([N+]#N)C(=O)OC ZINC000526066228 568745368 /nfs/dbraw/zinc/74/53/68/568745368.db2.gz UQBVIMJSHSWXAR-JNSQDOHPSA-O 1 2 433.525 4.449 50 30 IIEALO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027750284 569296404 /nfs/dbraw/zinc/29/64/04/569296404.db2.gz RTTXUBCFXVFNPT-NRFANRHFSA-N 1 2 438.915 4.264 50 30 IIEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000009535599 569545576 /nfs/dbraw/zinc/54/55/76/569545576.db2.gz UAZPEEJOIFJLKP-HSZRJFAPSA-N 1 2 433.531 4.278 50 30 IIEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000009535599 569545577 /nfs/dbraw/zinc/54/55/77/569545577.db2.gz UAZPEEJOIFJLKP-HSZRJFAPSA-N 1 2 433.531 4.278 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)c(OC)c1OC ZINC000020610593 523422243 /nfs/dbraw/zinc/42/22/43/523422243.db2.gz MSEOPMLEOSBVGK-PJMHOZITSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)c(OC)c1OC ZINC000020610593 523422253 /nfs/dbraw/zinc/42/22/53/523422253.db2.gz MSEOPMLEOSBVGK-PJMHOZITSA-N 1 2 439.508 4.409 50 30 biogenic IIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH+]c[nH]2)[C@H]1c1ccc(Cl)cc1 ZINC000012429090 526268693 /nfs/dbraw/zinc/26/86/93/526268693.db2.gz DVWNIDAWYLVGOB-IBGZPJMESA-N 1 2 425.847 4.023 50 30 IIEALO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008739782 556205924 /nfs/dbraw/zinc/20/59/24/556205924.db2.gz XMOFZXZVSBXBKJ-FQEVSTJZSA-N 1 2 437.521 4.012 50 30 IIEALO Cc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)c1C ZINC000046134660 557041254 /nfs/dbraw/zinc/04/12/54/557041254.db2.gz FVXBDJUKGWSUCW-UHFFFAOYSA-N 1 2 436.600 4.131 50 30 IIEALO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000253500238 569283462 /nfs/dbraw/zinc/28/34/62/569283462.db2.gz ZXZKPBXOLRXLDZ-VMQDIAFOSA-N 1 2 429.601 4.152 50 30 biogenic IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978573 569305752 /nfs/dbraw/zinc/30/57/52/569305752.db2.gz DSZYVTKONYULKQ-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978573 569305753 /nfs/dbraw/zinc/30/57/53/569305753.db2.gz DSZYVTKONYULKQ-AREMUKBSSA-N 1 2 427.504 4.162 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987314 569305770 /nfs/dbraw/zinc/30/57/70/569305770.db2.gz QGHWBWARAHSSJT-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987314 569305772 /nfs/dbraw/zinc/30/57/72/569305772.db2.gz QGHWBWARAHSSJT-DEOSSOPVSA-N 1 2 433.533 4.223 50 30 IIEALO C=CC[NH+](CC=C)CC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C(=O)OCC ZINC000013146105 518768219 /nfs/dbraw/zinc/76/82/19/518768219.db2.gz OQMZPBCQJPZVIY-UHFFFAOYSA-N 1 2 444.553 4.222 50 30 IIEALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022641658 519907706 /nfs/dbraw/zinc/90/77/06/519907706.db2.gz FPQOZEZZKKOWIU-RUZDIDTESA-N 1 2 435.568 4.159 50 30 IIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015919353 556563650 /nfs/dbraw/zinc/56/36/50/556563650.db2.gz FBTKIGVYWIEJFA-QFIPXVFZSA-N 1 2 447.491 4.018 50 30 IIEALO O=C(c1n[nH]c2ccccc21)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000097087105 556983148 /nfs/dbraw/zinc/98/31/48/556983148.db2.gz BYPPVBULENDLIK-RUZDIDTESA-N 1 2 428.540 4.416 50 30 IIEALO CCc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046140746 557042022 /nfs/dbraw/zinc/04/20/22/557042022.db2.gz KUAXBGGFOOAVIE-UHFFFAOYSA-N 1 2 436.600 4.077 50 30 IIEALO C[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018180986 557246036 /nfs/dbraw/zinc/24/60/36/557246036.db2.gz HPPFSPYLYQHOTJ-INIZCTEOSA-N 1 2 438.336 4.274 50 30 IIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c(OC)c1OC ZINC000020610644 523421600 /nfs/dbraw/zinc/42/16/00/523421600.db2.gz MTFUWGHLTIXFFK-BKUYFWCQSA-N 1 2 439.508 4.266 50 30 biogenic IIEALO N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)C[NH+]1CCOCC1 ZINC000020506512 526517522 /nfs/dbraw/zinc/51/75/22/526517522.db2.gz OEKDWPBZZIGFKL-OAQYLSRUSA-N 1 2 431.561 4.072 50 30 IIEALO N#Cc1ccc(Sc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1 ZINC000012753884 526688736 /nfs/dbraw/zinc/68/87/36/526688736.db2.gz QFQZBWFOVPIIJG-UHFFFAOYSA-N 1 2 442.495 4.272 50 30 IIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009236441 556263796 /nfs/dbraw/zinc/26/37/96/556263796.db2.gz ZEFKGLOCUJHFKV-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009236441 556263800 /nfs/dbraw/zinc/26/38/00/556263800.db2.gz ZEFKGLOCUJHFKV-HSZRJFAPSA-N 1 2 443.503 4.117 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CC2)cc1 ZINC000023438161 557354886 /nfs/dbraw/zinc/35/48/86/557354886.db2.gz CKTSNAXIYBBTRA-UHFFFAOYSA-N 1 2 429.495 4.234 50 30 IIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926423 557410069 /nfs/dbraw/zinc/41/00/69/557410069.db2.gz CBEWQWXOZZPUPQ-HOGKFDNTSA-N 1 2 449.507 4.085 50 30 IIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 ZINC000012983172 568894764 /nfs/dbraw/zinc/89/47/64/568894764.db2.gz LADSHIPSTKMMPC-UHFFFAOYSA-N 1 2 434.927 4.144 50 30 IIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008817050 569476840 /nfs/dbraw/zinc/47/68/40/569476840.db2.gz RKDIBWHGAVQJQY-HSZRJFAPSA-N 1 2 445.519 4.339 50 30 IIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008817050 569476841 /nfs/dbraw/zinc/47/68/41/569476841.db2.gz RKDIBWHGAVQJQY-HSZRJFAPSA-N 1 2 445.519 4.339 50 30 IIEALO Cc1ccc(N(CCC#N)C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000012766268 524897675 /nfs/dbraw/zinc/89/76/75/524897675.db2.gz STSKTOJVLZAZSB-UHFFFAOYSA-N 1 2 428.521 4.163 50 30 IIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000096101683 526833462 /nfs/dbraw/zinc/83/34/62/526833462.db2.gz LISYSJBSPIAULE-SFHVURJKSA-N 1 2 427.913 4.267 50 30 IIEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013122435 556474826 /nfs/dbraw/zinc/47/48/26/556474826.db2.gz WFZJDTQWEQDHNX-DEOSSOPVSA-N 1 2 448.563 4.111 50 30 IIEALO C[C@H](c1ccc([S@](C)=O)cc1)[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311052 556577314 /nfs/dbraw/zinc/57/73/14/556577314.db2.gz LCAMPDVOAOYIBZ-MHTXLSKPSA-N 1 2 429.611 4.258 50 30 IIEALO C[C@H](c1ccc([S@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311052 556577316 /nfs/dbraw/zinc/57/73/16/556577316.db2.gz LCAMPDVOAOYIBZ-MHTXLSKPSA-N 1 2 429.611 4.258 50 30 IIEALO Cc1ccc(C)c(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134069 557040820 /nfs/dbraw/zinc/04/08/20/557040820.db2.gz XGSRGICXQDKXEL-UHFFFAOYSA-N 1 2 436.600 4.131 50 30 IIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000101288219 557268668 /nfs/dbraw/zinc/26/86/68/557268668.db2.gz QMEMQMXBWUSIGQ-JBCNATCCSA-N 1 2 449.532 4.021 50 30 IIEALO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102970692 557311056 /nfs/dbraw/zinc/31/10/56/557311056.db2.gz NCQITQAWAZLCMA-HNNXBMFYSA-N 1 2 425.407 4.117 50 30 IIEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2CCCCC2)C1=O ZINC000102784877 557387877 /nfs/dbraw/zinc/38/78/77/557387877.db2.gz UDDHMAXQUJOVPO-QQTULTPQSA-N 1 2 441.988 4.129 50 30 IIEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(F)c4)cc3)n2)CC1 ZINC000034717194 568732864 /nfs/dbraw/zinc/73/28/64/568732864.db2.gz VUVDFAFKLRSMFS-UHFFFAOYSA-N 1 2 437.540 4.472 50 30 IIEALO