smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=N)NOC(=O)C(C)(C)C)cc(C(=[NH2+])NOC(=O)C(C)(C)C)c1 ZINC000004390230 204042824 /nfs/dbraw/zinc/04/28/24/204042824.db2.gz OBPRSMASZKCBNO-UHFFFAOYSA-N 1 2 376.457 2.414 50 30 GEEALO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000058166158 205166111 /nfs/dbraw/zinc/16/61/11/205166111.db2.gz HFAQJGKQIPNHMF-UHFFFAOYSA-N 1 2 377.452 2.280 50 30 GEEALO N#Cc1ccnc(N2CCC3(CCC(=O)N(CCCn4cc[nH+]c4)C3)CC2)c1 ZINC000091424789 136176349 /nfs/dbraw/zinc/17/63/49/136176349.db2.gz OPWRVKBDBWLYFA-UHFFFAOYSA-N 1 2 378.480 2.449 50 30 GEEALO Cc1c([N+](=O)[O-])cc(C#N)cc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000095949536 136182698 /nfs/dbraw/zinc/18/26/98/136182698.db2.gz RQDSHMBOLTWBDK-HNNXBMFYSA-N 1 2 385.468 2.298 50 30 GEEALO CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000097968452 519573146 /nfs/dbraw/zinc/57/31/46/519573146.db2.gz LJWGUIXGRDYBRM-WMEZAZGNSA-N 1 2 395.550 2.400 50 30 GEEALO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000245229163 523820602 /nfs/dbraw/zinc/82/06/02/523820602.db2.gz PGUYIOUTQNSYBR-JAYUFEQRSA-N 1 2 395.550 2.400 50 30 GEEALO COc1nccc(N2CCC(c3nnc(C[NH+]4CCCC4)n3C)CC2)c1C#N ZINC000096160767 537145267 /nfs/dbraw/zinc/14/52/67/537145267.db2.gz CEIKVGDGOYBNIV-UHFFFAOYSA-N 1 2 381.484 2.070 50 30 GEEALO CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323883 570553486 /nfs/dbraw/zinc/55/34/86/570553486.db2.gz LJWGUIXGRDYBRM-CSIMIJJJSA-N 1 2 395.550 2.400 50 30 GEEALO C=CCNC(=O)N1CC[NH+]([C@@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036310487 570608886 /nfs/dbraw/zinc/60/88/86/570608886.db2.gz RQBZHGZOTMNNBS-OAQYLSRUSA-N 1 2 398.551 2.417 50 30 GEEALO C=CC[N@@H+](C)Cc1cc2n(n1)CCN(C(=O)c1cc(=O)n(C)c3ccccc13)C2 ZINC000072408322 570971988 /nfs/dbraw/zinc/97/19/88/570971988.db2.gz OYVBFBUSZJVNPY-UHFFFAOYSA-N 1 2 391.475 2.009 50 30 GEEALO C=CC[N@H+](C)Cc1cc2n(n1)CCN(C(=O)c1cc(=O)n(C)c3ccccc13)C2 ZINC000072408322 570971990 /nfs/dbraw/zinc/97/19/90/570971990.db2.gz OYVBFBUSZJVNPY-UHFFFAOYSA-N 1 2 391.475 2.009 50 30 GEEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccccc1F ZINC000004189436 570985721 /nfs/dbraw/zinc/98/57/21/570985721.db2.gz DNPCKUIJGZNIJQ-MRXNPFEDSA-N 1 2 387.436 2.460 50 30 GEEALO COc1cccc([C@H](NS(=O)(=O)c2ccc(C#N)cc2)c2[nH+]ccn2C)c1 ZINC000008746383 204287823 /nfs/dbraw/zinc/28/78/23/204287823.db2.gz YZXNPPQRBLSNMP-SFHVURJKSA-N 1 2 382.445 2.368 50 30 GEEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000055074302 518764612 /nfs/dbraw/zinc/76/46/12/518764612.db2.gz WAAIPMGWQSYDMP-RQMBKDMJSA-N 1 2 383.492 2.100 50 30 GEEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000055074302 518764615 /nfs/dbraw/zinc/76/46/15/518764615.db2.gz WAAIPMGWQSYDMP-RQMBKDMJSA-N 1 2 383.492 2.100 50 30 GEEALO COc1ccc(N2C[C@H](C(=O)N3CCC(C#N)([NH+]4CCCC4)CC3)CC2=O)cc1 ZINC000095464819 524444385 /nfs/dbraw/zinc/44/43/85/524444385.db2.gz SBIGECVLGOTBMR-QGZVFWFLSA-N 1 2 396.491 2.029 50 30 GEEALO O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=[NH+]\NC(=S)NCc2ccccc2)c1 ZINC000033651519 527362291 /nfs/dbraw/zinc/36/22/91/527362291.db2.gz PBALPOIYSCRLGA-STZFKDTASA-N 1 2 399.476 2.430 50 30 GEEALO CCNC(=S)[NH+]=C(NCc1ccc2c(c1)OCO2)Nc1nc(C)cc(C)n1 ZINC000002860728 570311374 /nfs/dbraw/zinc/31/13/74/570311374.db2.gz BZGLESDMDQTUSM-UHFFFAOYSA-N 1 2 386.481 2.274 50 30 GEEALO C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nc2cc(Cl)ccc2c1=O ZINC000089382576 570446902 /nfs/dbraw/zinc/44/69/02/570446902.db2.gz RHXVKBXLCXMLOV-UHFFFAOYSA-N 1 2 392.912 2.102 50 30 GEEALO COc1ccccc1N1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000013945691 570807385 /nfs/dbraw/zinc/80/73/85/570807385.db2.gz WTEBHZVLENBJLB-INIZCTEOSA-N 1 2 381.480 2.146 50 30 GEEALO C=CCn1c(=O)c([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c(O)[nH]c1=S ZINC000018210629 570810794 /nfs/dbraw/zinc/81/07/94/570810794.db2.gz LMQKULJLEVBBRK-HNNXBMFYSA-N 1 2 375.450 2.050 50 30 GEEALO C=CCn1c(O)c([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=S ZINC000018210629 570810799 /nfs/dbraw/zinc/81/07/99/570810799.db2.gz LMQKULJLEVBBRK-HNNXBMFYSA-N 1 2 375.450 2.050 50 30 GEEALO CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2[NH+]2CCCCC2)C(=O)O1 ZINC000198711034 532481980 /nfs/dbraw/zinc/48/19/80/532481980.db2.gz WLFUMCJXRQNARP-GHMZBOCLSA-N 1 2 386.242 2.398 50 30 GEEALO C=CCC[C@@H](O)C[N@@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207274 518712834 /nfs/dbraw/zinc/71/28/34/518712834.db2.gz BISYKOBYPFGAED-GFCCVEGCSA-N 1 2 379.482 2.229 50 30 GEEALO C=CCC[C@@H](O)C[N@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207274 518712838 /nfs/dbraw/zinc/71/28/38/518712838.db2.gz BISYKOBYPFGAED-GFCCVEGCSA-N 1 2 379.482 2.229 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)COCC ZINC000036158780 518800484 /nfs/dbraw/zinc/80/04/84/518800484.db2.gz NYRYKPAVQNYMNG-ZDUSSCGKSA-N 1 2 377.510 2.249 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)COCC ZINC000036158780 518800488 /nfs/dbraw/zinc/80/04/88/518800488.db2.gz NYRYKPAVQNYMNG-ZDUSSCGKSA-N 1 2 377.510 2.249 50 30 GEEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COC(=O)CCC ZINC000036204843 518801011 /nfs/dbraw/zinc/80/10/11/518801011.db2.gz UDNKBPJAJAVLLH-CQSZACIVSA-N 1 2 393.509 2.294 50 30 GEEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COC(=O)CCC ZINC000036204843 518801015 /nfs/dbraw/zinc/80/10/15/518801015.db2.gz UDNKBPJAJAVLLH-CQSZACIVSA-N 1 2 393.509 2.294 50 30 GEEALO C=C[C@](C)(O)C[N@@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206895 519301989 /nfs/dbraw/zinc/30/19/89/519301989.db2.gz VJBRABGKPMASTJ-SFHVURJKSA-N 1 2 379.482 2.227 50 30 GEEALO C=C[C@](C)(O)C[N@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206895 519302001 /nfs/dbraw/zinc/30/20/01/519302001.db2.gz VJBRABGKPMASTJ-SFHVURJKSA-N 1 2 379.482 2.227 50 30 GEEALO CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019904598 521268978 /nfs/dbraw/zinc/26/89/78/521268978.db2.gz UJXOODLVLGNYRA-IBGZPJMESA-N 1 2 388.464 2.092 50 30 GEEALO COc1ccccc1[C@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1[nH+]ccn1C ZINC000095453881 524795310 /nfs/dbraw/zinc/79/53/10/524795310.db2.gz ZJWRMZLYODJGHC-WMZOPIPTSA-N 1 2 390.447 2.349 50 30 GEEALO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCC[NH+]1CCOCC1 ZINC000009530427 527136221 /nfs/dbraw/zinc/13/62/21/527136221.db2.gz FIGFXEYAWJKVRV-UHFFFAOYSA-N 1 2 384.505 2.044 50 30 GEEALO Cc1nn(C)c2nc(C)cc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c12 ZINC000014898252 570267614 /nfs/dbraw/zinc/26/76/14/570267614.db2.gz QRCDDISMVFOMAF-UHFFFAOYSA-N 1 2 388.475 2.415 50 30 GEEALO Cc1oc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C ZINC000022852519 570555963 /nfs/dbraw/zinc/55/59/63/570555963.db2.gz QSTRNMLFSVZGFU-UHFFFAOYSA-N 1 2 396.447 2.253 50 30 GEEALO C=CCNC(=O)N1CC[NH+]([C@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036310485 570608657 /nfs/dbraw/zinc/60/86/57/570608657.db2.gz RQBZHGZOTMNNBS-NRFANRHFSA-N 1 2 398.551 2.417 50 30 GEEALO N#CC1(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCCCCC1 ZINC000032906655 570905050 /nfs/dbraw/zinc/90/50/50/570905050.db2.gz JMGJSUFWKDVGMX-UHFFFAOYSA-N 1 2 385.468 2.450 50 30 GEEALO N#Cc1cccc(Oc2ccc(NC(=O)C(=O)NCCn3cc[nH+]c3)cc2)c1 ZINC000066982650 205241383 /nfs/dbraw/zinc/24/13/83/205241383.db2.gz GZGRNYIBGCTSFH-UHFFFAOYSA-N 1 2 375.388 2.302 50 30 GEEALO COc1cc2cc(C[N@@H+]3CCCn4nc(C#N)cc4C3)c(=O)[nH]c2cc1OC ZINC000067921163 205268544 /nfs/dbraw/zinc/26/85/44/205268544.db2.gz GEARMMOIRHATAD-UHFFFAOYSA-N 1 2 379.420 2.019 50 30 GEEALO COc1cc2cc(C[N@H+]3CCCn4nc(C#N)cc4C3)c(=O)[nH]c2cc1OC ZINC000067921163 205268547 /nfs/dbraw/zinc/26/85/47/205268547.db2.gz GEARMMOIRHATAD-UHFFFAOYSA-N 1 2 379.420 2.019 50 30 GEEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000055196397 518594425 /nfs/dbraw/zinc/59/44/25/518594425.db2.gz VNNXSJWEUGNGEF-LHUXKHBRSA-N 1 2 385.508 2.324 50 30 GEEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000055196397 518594432 /nfs/dbraw/zinc/59/44/32/518594432.db2.gz VNNXSJWEUGNGEF-LHUXKHBRSA-N 1 2 385.508 2.324 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@@H](O)COCC ZINC000036205144 518801238 /nfs/dbraw/zinc/80/12/38/518801238.db2.gz SOHQLOMVALTJQI-ZIAGYGMSSA-N 1 2 391.537 2.495 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@@H](O)COCC ZINC000036205144 518801244 /nfs/dbraw/zinc/80/12/44/518801244.db2.gz SOHQLOMVALTJQI-ZIAGYGMSSA-N 1 2 391.537 2.495 50 30 GEEALO C=CCNC(=O)C[NH+]1CCN(c2nc(C)nc3sc4c(c32)CCCC4)CC1 ZINC000057347787 518890461 /nfs/dbraw/zinc/89/04/61/518890461.db2.gz CBWOMDLVNJPXAB-UHFFFAOYSA-N 1 2 385.537 2.303 50 30 GEEALO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000013557087 523820969 /nfs/dbraw/zinc/82/09/69/523820969.db2.gz PGUYIOUTQNSYBR-NUNVXKMKSA-N 1 2 395.550 2.400 50 30 GEEALO N#CCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000005772633 526462191 /nfs/dbraw/zinc/46/21/91/526462191.db2.gz UEFXAHXKTWXTOO-UHFFFAOYSA-N 1 2 398.536 2.434 50 30 GEEALO Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000015919762 570290546 /nfs/dbraw/zinc/29/05/46/570290546.db2.gz VSGMSHACSFSCAY-UHFFFAOYSA-N 1 2 388.431 2.388 50 30 GEEALO Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000015919762 570290547 /nfs/dbraw/zinc/29/05/47/570290547.db2.gz VSGMSHACSFSCAY-UHFFFAOYSA-N 1 2 388.431 2.388 50 30 GEEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005307254 204124728 /nfs/dbraw/zinc/12/47/28/204124728.db2.gz ANAUNPNCZCKBAK-LTDXQCTPSA-N 1 2 395.550 2.400 50 30 GEEALO CC[NH+]1CCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000227155570 206099945 /nfs/dbraw/zinc/09/99/45/206099945.db2.gz OYBFNXNEXUVGDM-UHFFFAOYSA-N 1 2 380.857 2.193 50 30 GEEALO C#CCN(C(=O)C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1)C1CCCCC1 ZINC000020707391 518252359 /nfs/dbraw/zinc/25/23/59/518252359.db2.gz SWOARRNPCMLQCH-OAQYLSRUSA-N 1 2 381.520 2.214 50 30 GEEALO C#CCN(C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)C1CCCCC1 ZINC000020707391 518252366 /nfs/dbraw/zinc/25/23/66/518252366.db2.gz SWOARRNPCMLQCH-OAQYLSRUSA-N 1 2 381.520 2.214 50 30 GEEALO C=CCNC(=O)C[NH+]1CCN(c2nc3c(Cl)c(C)nn3c3ccccc32)CC1 ZINC000057350591 518890720 /nfs/dbraw/zinc/89/07/20/518890720.db2.gz CFSUJFLZRBTQMV-UHFFFAOYSA-N 1 2 398.898 2.269 50 30 GEEALO COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000000847092 525226722 /nfs/dbraw/zinc/22/67/22/525226722.db2.gz HCFFZMJZKNOZKB-GOSISDBHSA-N 1 2 385.420 2.275 50 30 GEEALO C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020535022 570283692 /nfs/dbraw/zinc/28/36/92/570283692.db2.gz VDKMJGSWWCMHED-LJQANCHMSA-N 1 2 389.540 2.071 50 30 GEEALO CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005321413 570558191 /nfs/dbraw/zinc/55/81/91/570558191.db2.gz PGUYIOUTQNSYBR-ZQTAQHSISA-N 1 2 395.550 2.400 50 30 GEEALO C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681751 570602586 /nfs/dbraw/zinc/60/25/86/570602586.db2.gz LXZSLCVOAGDMEP-MJGOQNOKSA-N 1 2 393.447 2.160 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000000870900 570683107 /nfs/dbraw/zinc/68/31/07/570683107.db2.gz ZPBPATKOUZPPMG-KRWDZBQOSA-N 1 2 378.856 2.347 50 30 GEEALO N#Cc1ccc(S(=O)(=O)N2CCC([C@H](O)c3[nH]cc[nH+]3)CC2)cc1Cl ZINC000170619753 531883158 /nfs/dbraw/zinc/88/31/58/531883158.db2.gz KJBBYZKEBYAGNT-HNNXBMFYSA-N 1 2 380.857 2.069 50 30 GEEALO CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2[NH+]2CCCCC2)C(=O)O1 ZINC000198711047 532481327 /nfs/dbraw/zinc/48/13/27/532481327.db2.gz WLFUMCJXRQNARP-QWRGUYRKSA-N 1 2 386.242 2.398 50 30 GEEALO COc1cccc(N2CCN(C3=[NH+]C4(CCCCC4)C(C#N)C(=O)N3)CC2)c1 ZINC000008742801 204287944 /nfs/dbraw/zinc/28/79/44/204287944.db2.gz YQPPJGBKNFIAEH-GOSISDBHSA-N 1 2 381.480 2.146 50 30 GEEALO N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(Cn3cc[nH+]c3)cc2)C1 ZINC000225479436 206051221 /nfs/dbraw/zinc/05/12/21/206051221.db2.gz IPWUWFGQFBFVCH-GOSISDBHSA-N 1 2 388.431 2.277 50 30 GEEALO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(S(C)(=O)=O)cc1)CC2 ZINC000092107148 518860877 /nfs/dbraw/zinc/86/08/77/518860877.db2.gz VXBTVGKMNKQVOZ-UHFFFAOYSA-N 1 2 376.522 2.481 50 30 GEEALO COc1ccccc1[C@@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1[nH+]ccn1C ZINC000095453883 524738706 /nfs/dbraw/zinc/73/87/06/524738706.db2.gz ZJWRMZLYODJGHC-FUHWJXTLSA-N 1 2 390.447 2.349 50 30 GEEALO C=CCNC(=O)N1CCc2[nH+]c(N3CCc4ccccc4C3)nc(N(C)C)c2C1 ZINC000096280957 526585571 /nfs/dbraw/zinc/58/55/71/526585571.db2.gz ODPSZXSBERDROB-UHFFFAOYSA-N 1 2 392.507 2.359 50 30 GEEALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)N(CCC#N)CCC#N ZINC000058196197 570718425 /nfs/dbraw/zinc/71/84/25/570718425.db2.gz MMXWUISTYLICNS-INIZCTEOSA-N 1 2 377.489 2.022 50 30 GEEALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)N(CCC#N)CCC#N ZINC000058196197 570718430 /nfs/dbraw/zinc/71/84/30/570718430.db2.gz MMXWUISTYLICNS-INIZCTEOSA-N 1 2 377.489 2.022 50 30 GEEALO COc1ccccc1N1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000013945690 570807525 /nfs/dbraw/zinc/80/75/25/570807525.db2.gz WTEBHZVLENBJLB-MRXNPFEDSA-N 1 2 381.480 2.146 50 30 GEEALO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+]NC(=S)NCc2ccccc2)c1 ZINC000017145924 570928678 /nfs/dbraw/zinc/92/86/78/570928678.db2.gz PBALPOIYSCRLGA-UHFFFAOYSA-N 1 2 399.476 2.430 50 30 GEEALO CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000252383373 570955103 /nfs/dbraw/zinc/95/51/03/570955103.db2.gz PGUYIOUTQNSYBR-GPIGLOJISA-N 1 2 395.550 2.400 50 30 GEEALO C[NH+](C)[C@H](C(=O)N1CCN(c2ccccc2C#N)C(=O)C1)c1ccc(F)cc1 ZINC000082092575 136173491 /nfs/dbraw/zinc/17/34/91/136173491.db2.gz SLKBGYDDEKASRG-FQEVSTJZSA-N 1 2 380.423 2.175 50 30 GEEALO N#Cc1cccc(N2CCC3(CCC(=O)N(CCCn4cc[nH+]c4)C3)CC2)n1 ZINC000091637093 136176930 /nfs/dbraw/zinc/17/69/30/136176930.db2.gz MGGTZFAXWQAZRY-UHFFFAOYSA-N 1 2 378.480 2.449 50 30 GEEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COC(=O)CCC ZINC000036204846 518802018 /nfs/dbraw/zinc/80/20/18/518802018.db2.gz UDNKBPJAJAVLLH-AWEZNQCLSA-N 1 2 393.509 2.294 50 30 GEEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COC(=O)CCC ZINC000036204846 518802024 /nfs/dbraw/zinc/80/20/24/518802024.db2.gz UDNKBPJAJAVLLH-AWEZNQCLSA-N 1 2 393.509 2.294 50 30 GEEALO CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300199 519448241 /nfs/dbraw/zinc/44/82/41/519448241.db2.gz KZTNTBYIVKEAOJ-UICBKRPASA-N 1 2 381.523 2.010 50 30 GEEALO CCCNC(=O)c1c(/N=C/c2ccc(OC)c(C[NH+]3CCOCC3)c2)cnn1C ZINC000022402139 519897320 /nfs/dbraw/zinc/89/73/20/519897320.db2.gz AKZXLYZXJRMAEI-YDZHTSKRSA-N 1 2 399.495 2.151 50 30 GEEALO COc1ccccc1[C@@H](NC(=O)[C@H](C#N)c1nc(C)cc(C)n1)c1[nH+]ccn1C ZINC000095453882 524738547 /nfs/dbraw/zinc/73/85/47/524738547.db2.gz ZJWRMZLYODJGHC-SJLPKXTDSA-N 1 2 390.447 2.349 50 30 GEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000102739235 526482960 /nfs/dbraw/zinc/48/29/60/526482960.db2.gz LPWCTDWYJYVNTL-GROYHEBESA-N 1 2 395.419 2.328 50 30 GEEALO COc1nccc(N2CC[N@H+](Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)c1C#N ZINC000106992181 537146184 /nfs/dbraw/zinc/14/61/84/537146184.db2.gz WQENDJPDWGZVAU-HNNXBMFYSA-N 1 2 388.418 2.313 50 30 GEEALO COc1nccc(N2CC[N@@H+](Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)c1C#N ZINC000106992181 537146186 /nfs/dbraw/zinc/14/61/86/537146186.db2.gz WQENDJPDWGZVAU-HNNXBMFYSA-N 1 2 388.418 2.313 50 30 GEEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc(F)cc1)c1cccc(F)c1 ZINC000046134873 570213075 /nfs/dbraw/zinc/21/30/75/570213075.db2.gz KCGPENIFBBZCIK-UHFFFAOYSA-N 1 2 388.418 2.495 50 30 GEEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[NH+]2CCC(O)CC2)cc1 ZINC000032868777 570861884 /nfs/dbraw/zinc/86/18/84/570861884.db2.gz ZUSDABITTMUSRD-UHFFFAOYSA-N 1 2 382.464 2.370 50 30 GEEALO CN(C)c1ccc(/C=[NH+]/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000003764612 204019572 /nfs/dbraw/zinc/01/95/72/204019572.db2.gz PFLJNYVYAMWVKE-KGENOOAVSA-N 1 2 381.461 2.451 50 30 GEEALO CCCc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006764556 204202243 /nfs/dbraw/zinc/20/22/43/204202243.db2.gz CWQXNHZXNZRFAX-UHFFFAOYSA-N 1 2 381.524 2.139 50 30 GEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000013736090 526484275 /nfs/dbraw/zinc/48/42/75/526484275.db2.gz KALDICRPHVHIKC-QGZVFWFLSA-N 1 2 395.419 2.485 50 30 GEEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccc(F)cc1 ZINC000005785578 527030430 /nfs/dbraw/zinc/03/04/30/527030430.db2.gz KIFOBYCEUYJZRP-INIZCTEOSA-N 1 2 387.436 2.460 50 30 GEEALO O=C(CNC(=O)c1cccs1)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058093387 527468363 /nfs/dbraw/zinc/46/83/63/527468363.db2.gz XIWYPQBKYSFMJL-UHFFFAOYSA-N 1 2 390.484 2.396 50 30 GEEALO COc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134350 570212693 /nfs/dbraw/zinc/21/26/93/570212693.db2.gz HLWPFFUMGNLHBN-UHFFFAOYSA-N 1 2 382.464 2.225 50 30 GEEALO CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323889 570553459 /nfs/dbraw/zinc/55/34/59/570553459.db2.gz LJWGUIXGRDYBRM-IEAPLQLESA-N 1 2 395.550 2.400 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000101152694 570814612 /nfs/dbraw/zinc/81/46/12/570814612.db2.gz YXDBJVMKRTZGHB-NOCRFKNCSA-N 1 2 378.856 2.347 50 30 GEEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCCn3nc([C@H](O)CO)cc3C2)o1 ZINC000220190493 570908530 /nfs/dbraw/zinc/90/85/30/570908530.db2.gz DZHDUMAEUXLGAR-HXUWFJFHSA-N 1 2 378.432 2.446 50 30 GEEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCCn3nc([C@H](O)CO)cc3C2)o1 ZINC000220190493 570908531 /nfs/dbraw/zinc/90/85/31/570908531.db2.gz DZHDUMAEUXLGAR-HXUWFJFHSA-N 1 2 378.432 2.446 50 30 GEEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CC(=O)N(C3CCCCC3)C[C@H](O)C2)cc1 ZINC000014742164 206247806 /nfs/dbraw/zinc/24/78/06/206247806.db2.gz IYVGEOCMKYYIAZ-OAQYLSRUSA-N 1 2 384.520 2.147 50 30 GEEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CC(=O)N(C3CCCCC3)C[C@H](O)C2)cc1 ZINC000014742164 206247809 /nfs/dbraw/zinc/24/78/09/206247809.db2.gz IYVGEOCMKYYIAZ-OAQYLSRUSA-N 1 2 384.520 2.147 50 30 GEEALO COc1cc2c(cc1OC)C(Nc1ccc(S(N)(=O)=O)cc1)=[NH+]C(C)(C)C2 ZINC000018230015 207096682 /nfs/dbraw/zinc/09/66/82/207096682.db2.gz OSHJRPYLZGBDIW-UHFFFAOYSA-N 1 2 389.477 2.354 50 30 GEEALO COc1ccc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000004818551 523546240 /nfs/dbraw/zinc/54/62/40/523546240.db2.gz ADNLNFSBXJJIST-UHFFFAOYSA-N 1 2 393.451 2.266 50 30 GEEALO COc1ccc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000004818551 523546247 /nfs/dbraw/zinc/54/62/47/523546247.db2.gz ADNLNFSBXJJIST-UHFFFAOYSA-N 1 2 393.451 2.266 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000019883823 526824918 /nfs/dbraw/zinc/82/49/18/526824918.db2.gz BOKIGAMHEGTBKF-KRWDZBQOSA-N 1 2 386.404 2.173 50 30 GEEALO Cc1[nH]c2ccc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)cc2[nH+]1 ZINC000012823454 570253096 /nfs/dbraw/zinc/25/30/96/570253096.db2.gz SENAABCKKSKLPL-UHFFFAOYSA-N 1 2 383.433 2.316 50 30 GEEALO Cc1[nH]c2cc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)ccc2[nH+]1 ZINC000012823454 570253099 /nfs/dbraw/zinc/25/30/99/570253099.db2.gz SENAABCKKSKLPL-UHFFFAOYSA-N 1 2 383.433 2.316 50 30 GEEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307252 570551317 /nfs/dbraw/zinc/55/13/17/570551317.db2.gz ANAUNPNCZCKBAK-NHWLHPCLSA-N 1 2 395.550 2.400 50 30 GEEALO C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc2)c1 ZINC000058201565 570984008 /nfs/dbraw/zinc/98/40/08/570984008.db2.gz HFVZOKDEZIODJQ-UHFFFAOYSA-N 1 2 380.429 2.241 50 30 GEEALO CC[NH+](CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006660176 531528144 /nfs/dbraw/zinc/52/81/44/531528144.db2.gz MMWRZDCCINNHPR-VAVLMQFESA-N 1 2 381.523 2.154 50 30 GEEALO N#Cc1nccnc1N1CC[NH+](CCC(=O)Nc2nc3ccccc3s2)CC1 ZINC000065396718 136163945 /nfs/dbraw/zinc/16/39/45/136163945.db2.gz TUMGCTUTJLYFJU-UHFFFAOYSA-N 1 2 393.476 2.109 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@@H](O)COC(C)C ZINC000036159212 518800964 /nfs/dbraw/zinc/80/09/64/518800964.db2.gz WRQGZTMXOITHFL-CYBMUJFWSA-N 1 2 377.510 2.247 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@@H](O)COC(C)C ZINC000036159212 518800971 /nfs/dbraw/zinc/80/09/71/518800971.db2.gz WRQGZTMXOITHFL-CYBMUJFWSA-N 1 2 377.510 2.247 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)COCC ZINC000036158776 518801964 /nfs/dbraw/zinc/80/19/64/518801964.db2.gz NYRYKPAVQNYMNG-CYBMUJFWSA-N 1 2 377.510 2.249 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)COCC ZINC000036158776 518801967 /nfs/dbraw/zinc/80/19/67/518801967.db2.gz NYRYKPAVQNYMNG-CYBMUJFWSA-N 1 2 377.510 2.249 50 30 GEEALO C=C[C@@](C)(O)C[N@@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206894 519297518 /nfs/dbraw/zinc/29/75/18/519297518.db2.gz VJBRABGKPMASTJ-GOSISDBHSA-N 1 2 379.482 2.227 50 30 GEEALO C=C[C@@](C)(O)C[N@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206894 519297526 /nfs/dbraw/zinc/29/75/26/519297526.db2.gz VJBRABGKPMASTJ-GOSISDBHSA-N 1 2 379.482 2.227 50 30 GEEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000071749481 519328958 /nfs/dbraw/zinc/32/89/58/519328958.db2.gz ROGCUTKOVOVGIC-UHFFFAOYSA-N 1 2 381.457 2.309 50 30 GEEALO CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000000870889 521240922 /nfs/dbraw/zinc/24/09/22/521240922.db2.gz UJXOODLVLGNYRA-LJQANCHMSA-N 1 2 388.464 2.092 50 30 GEEALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)CC2)s1 ZINC000055170240 526112191 /nfs/dbraw/zinc/11/21/91/526112191.db2.gz JRBZOBLTKNTMPK-GOSISDBHSA-N 1 2 399.516 2.320 50 30 GEEALO Cc1cc(=O)oc2cc(OCC(=O)NCC[NH+]3CCOCC3)c(Cl)cc12 ZINC000020547842 570267023 /nfs/dbraw/zinc/26/70/23/570267023.db2.gz MQNVGVZVOGKFKF-UHFFFAOYSA-N 1 2 380.828 2.422 50 30 GEEALO COc1ccc(CCNc2c(C#N)c3c(c4nncn42)C[N@H+](C)CC3)cc1OC ZINC000013689731 570668698 /nfs/dbraw/zinc/66/86/98/570668698.db2.gz 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C=CCOC[C@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036159467 120304755 /nfs/dbraw/zinc/30/47/55/120304755.db2.gz UQUZPQXRKXSWNV-CQSZACIVSA-N 1 2 389.521 2.415 50 30 GEEALO C=CCOC[C@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036159467 120304757 /nfs/dbraw/zinc/30/47/57/120304757.db2.gz UQUZPQXRKXSWNV-CQSZACIVSA-N 1 2 389.521 2.415 50 30 GEEALO C=CCn1c(O)c(CN2CC[NH+](Cc3ccccc3)CC2)c(C)c(C#N)c1=O ZINC000019359556 206251762 /nfs/dbraw/zinc/25/17/62/206251762.db2.gz YGNIBFAPOYPFEM-UHFFFAOYSA-N 1 2 378.476 2.238 50 30 GEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)cc1 ZINC000023990061 207283799 /nfs/dbraw/zinc/28/37/99/207283799.db2.gz HAIOCAFSFBRZFS-FQEVSTJZSA-N 1 2 391.475 2.002 50 30 GEEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000055196402 518592988 /nfs/dbraw/zinc/59/29/88/518592988.db2.gz VNNXSJWEUGNGEF-RQMBKDMJSA-N 1 2 385.508 2.324 50 30 GEEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000055196402 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CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000097968455 519572106 /nfs/dbraw/zinc/57/21/06/519572106.db2.gz LJWGUIXGRDYBRM-SVQNHAPJSA-N 1 2 395.550 2.400 50 30 GEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccccc1 ZINC000102930555 526951607 /nfs/dbraw/zinc/95/16/07/526951607.db2.gz OMTYJNCCLPTHLL-LFVOPCPISA-N 1 2 396.443 2.424 50 30 GEEALO Cc1nn(-c2ccccc2)nc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017843200 210211688 /nfs/dbraw/zinc/21/16/88/210211688.db2.gz QAJRXGBYMBIBQB-UHFFFAOYSA-N 1 2 386.459 2.405 50 30 GEEALO CCOC(=O)c1ccc(NC2=CC(=O)C(=NNC(N)=[NH2+])c3ccccc32)cc1 ZINC000101198555 211397026 /nfs/dbraw/zinc/39/70/26/211397026.db2.gz TYPBWLKJWGOCHV-MOHJPFBDSA-N 1 2 377.404 2.086 50 30 GEEALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCN(c2ccccc2C#N)C(=O)C1 ZINC000082121380 136173865 /nfs/dbraw/zinc/17/38/65/136173865.db2.gz VTSWKFQROMUYIX-UHFFFAOYSA-N 1 2 378.432 2.078 50 30 GEEALO C=CCN1CC[C@@]2(CN(C(=O)c3ccc(C(C)=O)s3)CC[N@H+]2C)CCC1=O ZINC000095359211 518867010 /nfs/dbraw/zinc/86/70/10/518867010.db2.gz ONIRPAXLYDHKOE-HXUWFJFHSA-N 1 2 389.521 2.276 50 30 GEEALO C=CCN1CC[C@@]2(CN(C(=O)c3ccc(C(C)=O)s3)CC[N@@H+]2C)CCC1=O ZINC000095359211 518867015 /nfs/dbraw/zinc/86/70/15/518867015.db2.gz ONIRPAXLYDHKOE-HXUWFJFHSA-N 1 2 389.521 2.276 50 30 GEEALO C=CCn1cc(C[N@@H+]2CCc3nc(NC)nc(C(=O)N4CCCC4)c3C2)c(C)n1 ZINC000095355452 519280941 /nfs/dbraw/zinc/28/09/41/519280941.db2.gz BJDUUMHIZIRDES-UHFFFAOYSA-N 1 2 395.511 2.004 50 30 GEEALO C=CCn1cc(C[N@H+]2CCc3nc(NC)nc(C(=O)N4CCCC4)c3C2)c(C)n1 ZINC000095355452 519280953 /nfs/dbraw/zinc/28/09/53/519280953.db2.gz BJDUUMHIZIRDES-UHFFFAOYSA-N 1 2 395.511 2.004 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1 ZINC000102513594 526951671 /nfs/dbraw/zinc/95/16/71/526951671.db2.gz SCUTXUBHHABIJM-HVESIFNPSA-N 1 2 378.388 2.383 50 30 GEEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccc(F)cc1 ZINC000102845373 527021556 /nfs/dbraw/zinc/02/15/56/527021556.db2.gz KIFOBYCEUYJZRP-MRXNPFEDSA-N 1 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ZINC000095503869 211256002 /nfs/dbraw/zinc/25/60/02/211256002.db2.gz BYKQAFCGCCIHCR-UHFFFAOYSA-N 1 2 377.448 2.208 50 30 GEEALO CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300190 519448357 /nfs/dbraw/zinc/44/83/57/519448357.db2.gz KZTNTBYIVKEAOJ-YTRIFDNDSA-N 1 2 381.523 2.010 50 30 GEEALO N#CCCN(CC[NH+]1CCOCC1)Cc1c[nH]nc1-c1c(F)cccc1F ZINC000095430312 526456861 /nfs/dbraw/zinc/45/68/61/526456861.db2.gz JDWVNCCWIHBHKC-UHFFFAOYSA-N 1 2 375.423 2.403 50 30 GEEALO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000039943325 570654078 /nfs/dbraw/zinc/65/40/78/570654078.db2.gz XXUCTVWVPGWUTN-SFHVURJKSA-N 1 2 385.420 2.275 50 30 GEEALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)N(CCC#N)CCC#N ZINC000058196199 570718294 /nfs/dbraw/zinc/71/82/94/570718294.db2.gz MMXWUISTYLICNS-MRXNPFEDSA-N 1 2 377.489 2.022 50 30 GEEALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@H+]1CC(=O)N(CCC#N)CCC#N ZINC000058196199 570718295 /nfs/dbraw/zinc/71/82/95/570718295.db2.gz MMXWUISTYLICNS-MRXNPFEDSA-N 1 2 377.489 2.022 50 30 GEEALO CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000091289338 211190409 /nfs/dbraw/zinc/19/04/09/211190409.db2.gz LRKKBSUCFVKXJJ-UHFFFAOYSA-N 1 2 377.448 2.208 50 30 GEEALO N#Cc1ccsc1NC(=O)CCN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021904067 210398607 /nfs/dbraw/zinc/39/86/07/210398607.db2.gz ALVXMIKNJMPLON-UHFFFAOYSA-N 1 2 398.488 2.495 50 30 GEEALO C=CCn1cc(C[N@@H+]2CCN(C)C3(CCN(C(=O)OC(C)C)CC3)C2)cn1 ZINC000067920390 519277113 /nfs/dbraw/zinc/27/71/13/519277113.db2.gz CLOYCMIZUHLQSU-UHFFFAOYSA-N 1 2 375.517 2.196 50 30 GEEALO C=CCn1cc(C[N@H+]2CCN(C)C3(CCN(C(=O)OC(C)C)CC3)C2)cn1 ZINC000067920390 519277118 /nfs/dbraw/zinc/27/71/18/519277118.db2.gz CLOYCMIZUHLQSU-UHFFFAOYSA-N 1 2 375.517 2.196 50 30 GEEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020503727 523718072 /nfs/dbraw/zinc/71/80/72/523718072.db2.gz ABZCFPSSCUDTCI-UNOMPAQXSA-N 1 2 384.432 2.498 50 30 GEEALO COc1cc(/C=C/c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc(OC)c1OC ZINC000004868182 570350868 /nfs/dbraw/zinc/35/08/68/570350868.db2.gz YIYPTLVYJOJGQZ-AATRIKPKSA-N 1 2 384.436 2.494 50 30 GEEALO CCN(CC)C(=O)C[NH+]1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000006756301 570572316 /nfs/dbraw/zinc/57/23/16/570572316.db2.gz GBYICHIJSNCNLE-UHFFFAOYSA-N 1 2 399.539 2.103 50 30 GEEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006758990 570573980 /nfs/dbraw/zinc/57/39/80/570573980.db2.gz PSGKTNIZAAEEPZ-UHFFFAOYSA-N 1 2 395.551 2.385 50 30 GEEALO C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681752 570602346 /nfs/dbraw/zinc/60/23/46/570602346.db2.gz LXZSLCVOAGDMEP-HKUYNNGSSA-N 1 2 393.447 2.160 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000006813950 570618108 /nfs/dbraw/zinc/61/81/08/570618108.db2.gz CFAJMFQIBBMCBD-WOOAAIBNSA-N 1 2 396.443 2.424 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl ZINC000101152753 570815019 /nfs/dbraw/zinc/81/50/19/570815019.db2.gz XIPNPNVPHSWEBS-NOCRFKNCSA-N 1 2 378.856 2.347 50 30 GEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1 ZINC000012768413 571020747 /nfs/dbraw/zinc/02/07/47/571020747.db2.gz WRQURUIOSSHEHY-UHFFFAOYSA-N 1 2 376.460 2.023 50 30 GEEALO N#Cc1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCSCC2)cc1 ZINC000253404063 209219152 /nfs/dbraw/zinc/21/91/52/209219152.db2.gz QUSIGOBAJHLUIA-MRXNPFEDSA-N 1 2 377.491 2.220 50 30 GEEALO C=CCNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3ccccc32)CC1 ZINC000013988448 518890998 /nfs/dbraw/zinc/89/09/98/518890998.db2.gz NQVLPNGKFBNBAW-UHFFFAOYSA-N 1 2 388.475 2.116 50 30 GEEALO CC[NH+](CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013571724 520913399 /nfs/dbraw/zinc/91/33/99/520913399.db2.gz MMWRZDCCINNHPR-ZMKIWPPZSA-N 1 2 381.523 2.154 50 30 GEEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020504030 523718717 /nfs/dbraw/zinc/71/87/17/523718717.db2.gz YSFAKQMTMISJTD-UYRXBGFRSA-N 1 2 384.432 2.498 50 30 GEEALO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000000847091 525392000 /nfs/dbraw/zinc/39/20/00/525392000.db2.gz HCFFZMJZKNOZKB-SFHVURJKSA-N 1 2 385.420 2.275 50 30 GEEALO COc1cccc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)c1 ZINC000004818556 525782536 /nfs/dbraw/zinc/78/25/36/525782536.db2.gz HBYNEXJXOJSEOX-UHFFFAOYSA-N 1 2 393.451 2.266 50 30 GEEALO COc1cccc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)c1 ZINC000004818556 525782547 /nfs/dbraw/zinc/78/25/47/525782547.db2.gz HBYNEXJXOJSEOX-UHFFFAOYSA-N 1 2 393.451 2.266 50 30 GEEALO NC(=CC(=[NH2+])NOC(=O)NC1CCCCC1)NOC(=O)NC1CCCCC1 ZINC000005050008 526811939 /nfs/dbraw/zinc/81/19/39/526811939.db2.gz LBGVOXZOKSOWPJ-UHFFFAOYSA-N 1 2 382.465 2.039 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000019883821 526823839 /nfs/dbraw/zinc/82/38/39/526823839.db2.gz BOKIGAMHEGTBKF-QGZVFWFLSA-N 1 2 386.404 2.173 50 30 GEEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)c1 ZINC000046133469 570212125 /nfs/dbraw/zinc/21/21/25/570212125.db2.gz LAXNMWPSSHRUNE-UHFFFAOYSA-N 1 2 382.464 2.225 50 30 GEEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc(F)cc1)c1ccc(F)cc1 ZINC000046134868 570213099 /nfs/dbraw/zinc/21/30/99/570213099.db2.gz XXWXWQCQUMJIBZ-UHFFFAOYSA-N 1 2 388.418 2.495 50 30 GEEALO CC(C)c1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006756273 570572385 /nfs/dbraw/zinc/57/23/85/570572385.db2.gz BWOVXEGJAOAPQH-UHFFFAOYSA-N 1 2 381.524 2.310 50 30 GEEALO C#CCN(C(=O)C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)C1CCCCC1 ZINC000020707387 518252419 /nfs/dbraw/zinc/25/24/19/518252419.db2.gz SWOARRNPCMLQCH-NRFANRHFSA-N 1 2 381.520 2.214 50 30 GEEALO C#CCN(C(=O)C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)C1CCCCC1 ZINC000020707387 518252427 /nfs/dbraw/zinc/25/24/27/518252427.db2.gz SWOARRNPCMLQCH-NRFANRHFSA-N 1 2 381.520 2.214 50 30 GEEALO C=CCNC(=O)c1ccc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000034684317 518933793 /nfs/dbraw/zinc/93/37/93/518933793.db2.gz WRTITRKKBXCHTJ-UHFFFAOYSA-N 1 2 383.448 2.242 50 30 GEEALO C=CCOC[C@@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000036160054 518984667 /nfs/dbraw/zinc/98/46/67/518984667.db2.gz YHZAQPYTSCJKAM-ZDUSSCGKSA-N 1 2 375.494 2.025 50 30 GEEALO C=CCOC[C@@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000036160054 518984678 /nfs/dbraw/zinc/98/46/78/518984678.db2.gz YHZAQPYTSCJKAM-ZDUSSCGKSA-N 1 2 375.494 2.025 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl ZINC000000870910 519368787 /nfs/dbraw/zinc/36/87/87/519368787.db2.gz RFFFLPMGVGYHSH-KRWDZBQOSA-N 1 2 378.856 2.347 50 30 GEEALO CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300201 519448189 /nfs/dbraw/zinc/44/81/89/519448189.db2.gz KZTNTBYIVKEAOJ-WPIBOPBSSA-N 1 2 381.523 2.010 50 30 GEEALO Cc1ccc(OCC(=[NH2+])NOC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000004394769 525370885 /nfs/dbraw/zinc/37/08/85/525370885.db2.gz LPUOFVVQNPCAEU-UHFFFAOYSA-N 1 2 397.353 2.460 50 30 GEEALO O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000090730664 570413466 /nfs/dbraw/zinc/41/34/66/570413466.db2.gz QVUXPWFLSGOKDB-UHFFFAOYSA-N 1 2 389.411 2.472 50 30 GEEALO CC[NH+](CC)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 ZINC000011904248 570445609 /nfs/dbraw/zinc/44/56/09/570445609.db2.gz GKAWHGFIRRCQKT-UHFFFAOYSA-N 1 2 389.459 2.486 50 30 GEEALO C=CCN(C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccccc1 ZINC000022913124 570571193 /nfs/dbraw/zinc/57/11/93/570571193.db2.gz IIDMMRQDZSJJOP-UHFFFAOYSA-N 1 2 386.540 2.128 50 30 GEEALO C=CCN(C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccccc1 ZINC000022913124 570571195 /nfs/dbraw/zinc/57/11/95/570571195.db2.gz IIDMMRQDZSJJOP-UHFFFAOYSA-N 1 2 386.540 2.128 50 30 GEEALO CCCCCn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004750496 570963741 /nfs/dbraw/zinc/96/37/41/570963741.db2.gz QVJKYVNTBINZGR-UHFFFAOYSA-N 1 2 397.483 2.126 50 30 GEEALO N#Cc1ccc(NC(=O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000014198873 210109049 /nfs/dbraw/zinc/10/90/49/210109049.db2.gz FAJHKIYAYXTHTP-UHFFFAOYSA-N 1 2 375.432 2.477 50 30 GEEALO C[C@@H](CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1 ZINC000012995751 210044805 /nfs/dbraw/zinc/04/48/05/210044805.db2.gz ZPEHHKKDMPMRNV-SFHVURJKSA-N 1 2 390.487 2.411 50 30 GEEALO CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323084 531518356 /nfs/dbraw/zinc/51/83/56/531518356.db2.gz SHFXGGVWNLOSKO-QDASYUEBSA-N 1 2 381.523 2.154 50 30 GEEALO C=CC[N@H+]1CCc2c(c(C(=O)N3CCN(c4ccccc4)CC3)nn2CC)C1 ZINC000014746887 209167506 /nfs/dbraw/zinc/16/75/06/209167506.db2.gz HXJKLVJKWIHFCB-UHFFFAOYSA-N 1 2 379.508 2.410 50 30 GEEALO C=CC[N@@H+]1CCc2c(c(C(=O)N3CCN(c4ccccc4)CC3)nn2CC)C1 ZINC000014746887 209167509 /nfs/dbraw/zinc/16/75/09/209167509.db2.gz HXJKLVJKWIHFCB-UHFFFAOYSA-N 1 2 379.508 2.410 50 30 GEEALO C=CCC[C@H](O)C[N@@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207275 518720930 /nfs/dbraw/zinc/72/09/30/518720930.db2.gz BISYKOBYPFGAED-LBPRGKRZSA-N 1 2 379.482 2.229 50 30 GEEALO C=CCC[C@H](O)C[N@H+](C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207275 518720937 /nfs/dbraw/zinc/72/09/37/518720937.db2.gz BISYKOBYPFGAED-LBPRGKRZSA-N 1 2 379.482 2.229 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)CC ZINC000036206696 518799977 /nfs/dbraw/zinc/79/99/77/518799977.db2.gz CEPRZTXSGXJZKP-LBPRGKRZSA-N 1 2 379.482 2.229 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)CC ZINC000036206696 518799983 /nfs/dbraw/zinc/79/99/83/518799983.db2.gz CEPRZTXSGXJZKP-LBPRGKRZSA-N 1 2 379.482 2.229 50 30 GEEALO CC#CCN(Cc1ccco1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccs1 ZINC000055369033 519337255 /nfs/dbraw/zinc/33/72/55/519337255.db2.gz VZDJZUWVOVWMSW-GOSISDBHSA-N 1 2 385.489 2.084 50 30 GEEALO CC#CCN(Cc1ccco1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccs1 ZINC000055369033 519337263 /nfs/dbraw/zinc/33/72/63/519337263.db2.gz VZDJZUWVOVWMSW-GOSISDBHSA-N 1 2 385.489 2.084 50 30 GEEALO CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028167 519448427 /nfs/dbraw/zinc/44/84/27/519448427.db2.gz KZTNTBYIVKEAOJ-MPOGACDISA-N 1 2 381.523 2.010 50 30 GEEALO Cc1nc(NC(=O)CN2CC[NH+](Cc3ccco3)CC2)sc1C(=O)N(C)C ZINC000022923086 570336124 /nfs/dbraw/zinc/33/61/24/570336124.db2.gz FDLZFJKZGXTSAW-UHFFFAOYSA-N 1 2 391.497 2.152 50 30 GEEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026539008 570341585 /nfs/dbraw/zinc/34/15/85/570341585.db2.gz OEVOISYSMAWWDS-INIZCTEOSA-N 1 2 393.443 2.399 50 30 GEEALO N#Cc1ccc(S(=O)(=O)N2CCC([C@@H](O)c3[nH]cc[nH+]3)CC2)cc1Cl ZINC000170619754 531883139 /nfs/dbraw/zinc/88/31/39/531883139.db2.gz KJBBYZKEBYAGNT-OAHLLOKOSA-N 1 2 380.857 2.069 50 30 GEEALO C=CCNC(=O)C[NH+]1CCN(c2ncnc3sc4c(c32)CC[C@H](C)C4)CC1 ZINC000013988445 209167574 /nfs/dbraw/zinc/16/75/74/209167574.db2.gz XMMWHXCMIPBIMR-AWEZNQCLSA-N 1 2 385.537 2.240 50 30 GEEALO C[N@H+](CC(=O)N1CCN(c2ccccc2C#N)C(=O)C1)Cc1ccccc1F ZINC000082086745 136173300 /nfs/dbraw/zinc/17/33/00/136173300.db2.gz FUFSXNXWMUIGIS-UHFFFAOYSA-N 1 2 380.423 2.005 50 30 GEEALO C[N@@H+](CC(=O)N1CCN(c2ccccc2C#N)C(=O)C1)Cc1ccccc1F ZINC000082086745 136173301 /nfs/dbraw/zinc/17/33/01/136173301.db2.gz FUFSXNXWMUIGIS-UHFFFAOYSA-N 1 2 380.423 2.005 50 30 GEEALO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000036254709 518926457 /nfs/dbraw/zinc/92/64/57/518926457.db2.gz QKUCZUWFBARGLV-QFIPXVFZSA-N 1 2 399.535 2.208 50 30 GEEALO COc1ccc(N2C[C@@H](C(=O)N3CCC(C#N)([NH+]4CCCC4)CC3)CC2=O)cc1 ZINC000095464820 524440717 /nfs/dbraw/zinc/44/07/17/524440717.db2.gz SBIGECVLGOTBMR-KRWDZBQOSA-N 1 2 396.491 2.029 50 30 GEEALO O=[N+]([O-])c1cc(/C=[NH+]\NC(=S)NCc2ccccc2)ccc1N1CCOCC1 ZINC000034931648 527326722 /nfs/dbraw/zinc/32/67/22/527326722.db2.gz COFKOEQRYQCFGF-STZFKDTASA-N 1 2 399.476 2.430 50 30 GEEALO CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000049550009 570269844 /nfs/dbraw/zinc/26/98/44/570269844.db2.gz WAQCVAWWLQQNTR-UHFFFAOYSA-N 1 2 389.485 2.176 50 30 GEEALO Cc1cccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000023823153 570333335 /nfs/dbraw/zinc/33/33/35/570333335.db2.gz ZMUCOZDXOCKBEP-UHFFFAOYSA-N 1 2 385.489 2.252 50 30 GEEALO COc1cc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000004804170 570406358 /nfs/dbraw/zinc/40/63/58/570406358.db2.gz FXKQOZCQLHMNOW-UHFFFAOYSA-N 1 2 375.337 2.098 50 30 GEEALO Cc1cccn2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)[nH+]c12 ZINC000006589102 570485843 /nfs/dbraw/zinc/48/58/43/570485843.db2.gz GXMSCMCOBYDFIK-UHFFFAOYSA-N 1 2 395.488 2.021 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@@H](O)COCC ZINC000169677087 570597343 /nfs/dbraw/zinc/59/73/43/570597343.db2.gz SOHQLOMVALTJQI-UONOGXRCSA-N 1 2 391.537 2.495 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@@H](O)COCC ZINC000169677087 570597351 /nfs/dbraw/zinc/59/73/51/570597351.db2.gz SOHQLOMVALTJQI-UONOGXRCSA-N 1 2 391.537 2.495 50 30 GEEALO COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000039943324 570654374 /nfs/dbraw/zinc/65/43/74/570654374.db2.gz XXUCTVWVPGWUTN-GOSISDBHSA-N 1 2 385.420 2.275 50 30 GEEALO C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2cccc(Cl)c2)n(C)c1=O ZINC000008724917 209161983 /nfs/dbraw/zinc/16/19/83/209161983.db2.gz ZHWOTXVFSARKNZ-UHFFFAOYSA-N 1 2 398.854 2.132 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@H](O)COC(C)C ZINC000036159216 518800847 /nfs/dbraw/zinc/80/08/47/518800847.db2.gz WRQGZTMXOITHFL-ZDUSSCGKSA-N 1 2 377.510 2.247 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@H](O)COC(C)C ZINC000036159216 518800849 /nfs/dbraw/zinc/80/08/49/518800849.db2.gz WRQGZTMXOITHFL-ZDUSSCGKSA-N 1 2 377.510 2.247 50 30 GEEALO C=CC[NH+]1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1 ZINC000055069654 518864635 /nfs/dbraw/zinc/86/46/35/518864635.db2.gz HLZAAZFKWPBWBK-UHFFFAOYSA-N 1 2 377.238 2.499 50 30 GEEALO COc1nccc(N2CCC3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)CC2)c1C#N ZINC000091562977 537145396 /nfs/dbraw/zinc/14/53/96/537145396.db2.gz CNKDSHPUEGVDCW-UHFFFAOYSA-N 1 2 394.479 2.137 50 30 GEEALO COc1nccc(N2CCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)CC2)c1C#N ZINC000091562977 537145399 /nfs/dbraw/zinc/14/53/99/537145399.db2.gz CNKDSHPUEGVDCW-UHFFFAOYSA-N 1 2 394.479 2.137 50 30 GEEALO COc1nccc(N2CC[N@H+](Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c1C#N ZINC000072463678 537145612 /nfs/dbraw/zinc/14/56/12/537145612.db2.gz WQENDJPDWGZVAU-OAHLLOKOSA-N 1 2 388.418 2.313 50 30 GEEALO COc1nccc(N2CC[N@@H+](Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c1C#N ZINC000072463678 537145614 /nfs/dbraw/zinc/14/56/14/537145614.db2.gz WQENDJPDWGZVAU-OAHLLOKOSA-N 1 2 388.418 2.313 50 30 GEEALO CN(C)c1ccc(C=[NH+]N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000252624071 571037212 /nfs/dbraw/zinc/03/72/12/571037212.db2.gz PFLJNYVYAMWVKE-UHFFFAOYSA-N 1 2 381.461 2.451 50 30 GEEALO CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323082 531517691 /nfs/dbraw/zinc/51/76/91/531517691.db2.gz SHFXGGVWNLOSKO-MPOGACDISA-N 1 2 381.523 2.154 50 30 GEEALO CC[NH+](CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006660173 531528291 /nfs/dbraw/zinc/52/82/91/531528291.db2.gz MMWRZDCCINNHPR-NGITZIGVSA-N 1 2 381.523 2.154 50 30 GEEALO C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2ccc(Cl)cc2)n(C)c1=O ZINC000008710215 221050697 /nfs/dbraw/zinc/05/06/97/221050697.db2.gz IABZGADTUFPCGA-UHFFFAOYSA-N 1 2 398.854 2.132 50 30 GEEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000055074306 518765628 /nfs/dbraw/zinc/76/56/28/518765628.db2.gz WAAIPMGWQSYDMP-LHUXKHBRSA-N 1 2 383.492 2.100 50 30 GEEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000055074306 518765635 /nfs/dbraw/zinc/76/56/35/518765635.db2.gz WAAIPMGWQSYDMP-LHUXKHBRSA-N 1 2 383.492 2.100 50 30 GEEALO CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300196 519447861 /nfs/dbraw/zinc/44/78/61/519447861.db2.gz KZTNTBYIVKEAOJ-NHYXNVPJSA-N 1 2 381.523 2.010 50 30 GEEALO CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028162 519448556 /nfs/dbraw/zinc/44/85/56/519448556.db2.gz KZTNTBYIVKEAOJ-PLDZJGDPSA-N 1 2 381.523 2.010 50 30 GEEALO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300125 523821333 /nfs/dbraw/zinc/82/13/33/523821333.db2.gz PGUYIOUTQNSYBR-SHRMWOLDSA-N 1 2 395.550 2.400 50 30 GEEALO Cc1ccc(C(=O)N2CC[NH+](C[C@H](O)COc3ccc(CC#N)cc3)CC2)s1 ZINC000055170237 526113264 /nfs/dbraw/zinc/11/32/64/526113264.db2.gz JRBZOBLTKNTMPK-SFHVURJKSA-N 1 2 399.516 2.320 50 30 GEEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccccc1F ZINC000100064738 527030516 /nfs/dbraw/zinc/03/05/16/527030516.db2.gz DNPCKUIJGZNIJQ-INIZCTEOSA-N 1 2 387.436 2.460 50 30 GEEALO C[NH+](C)[C@@H](C(=O)N1CCN(c2ccccc2C#N)C(=O)C1)c1ccc(F)cc1 ZINC000082092577 536120734 /nfs/dbraw/zinc/12/07/34/536120734.db2.gz SLKBGYDDEKASRG-HXUWFJFHSA-N 1 2 380.423 2.175 50 30 GEEALO Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc(C(C)C)[nH+]1 ZINC000015357406 221334890 /nfs/dbraw/zinc/33/48/90/221334890.db2.gz ZZOMFOLWLGSPLJ-UHFFFAOYSA-N 1 2 385.493 2.291 50 30 GEEALO N#Cc1cccnc1N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)C1CCC1 ZINC000095513191 136180620 /nfs/dbraw/zinc/18/06/20/136180620.db2.gz VJQMWAXGJJXMPU-UHFFFAOYSA-N 1 2 376.464 2.357 50 30 GEEALO N#Cc1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023718730 570330625 /nfs/dbraw/zinc/33/06/25/570330625.db2.gz QCEFSYCYGIACAD-UHFFFAOYSA-N 1 2 379.416 2.010 50 30 GEEALO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025060262 570404732 /nfs/dbraw/zinc/40/47/32/570404732.db2.gz OLGZIDSTCXPLST-QFIPXVFZSA-N 1 2 399.491 2.407 50 30 GEEALO N#Cc1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022912796 570567067 /nfs/dbraw/zinc/56/70/67/570567067.db2.gz AJLKFRCXOCHGSX-OAQYLSRUSA-N 1 2 393.487 2.051 50 30 GEEALO CCC[C@]1(C)C(=O)NCC[N@H+]1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000187306833 570575921 /nfs/dbraw/zinc/57/59/21/570575921.db2.gz JQLXUKYHZMHUDK-LJQANCHMSA-N 1 2 395.425 2.164 50 30 GEEALO CCC[C@]1(C)C(=O)NCC[N@@H+]1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000187306833 570575922 /nfs/dbraw/zinc/57/59/22/570575922.db2.gz JQLXUKYHZMHUDK-LJQANCHMSA-N 1 2 395.425 2.164 50 30 GEEALO N#Cc1ccnc(N2CC[NH+](CC(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1 ZINC000012521779 570828854 /nfs/dbraw/zinc/82/88/54/570828854.db2.gz AJLOQIZHLPFDIJ-UHFFFAOYSA-N 1 2 390.491 2.314 50 30 GEEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000032841821 570850522 /nfs/dbraw/zinc/85/05/22/570850522.db2.gz DOOFBSBCXRUHLQ-HXUWFJFHSA-N 1 2 389.459 2.435 50 30 GEEALO C=CCOc1cccc(NC(=O)N2CCCO[C@@H](C[NH+]3CCOCC3)C2)c1 ZINC000096162809 570998914 /nfs/dbraw/zinc/99/89/14/570998914.db2.gz KUEZZUKWBLHLQC-IBGZPJMESA-N 1 2 375.469 2.206 50 30 GEEALO COc1ccccc1[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1[nH+]ccn1C ZINC000012535013 221203356 /nfs/dbraw/zinc/20/33/56/221203356.db2.gz MWYZHVBLTDSCHV-SFHVURJKSA-N 1 2 382.445 2.368 50 30 GEEALO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]c[nH+]2)n1 ZINC000018223223 524581725 /nfs/dbraw/zinc/58/17/25/524581725.db2.gz SYNXWQNWFFVUIF-UHFFFAOYSA-N 1 2 381.415 2.396 50 30 GEEALO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH+]c[nH]2)n1 ZINC000018223223 524581732 /nfs/dbraw/zinc/58/17/32/524581732.db2.gz SYNXWQNWFFVUIF-UHFFFAOYSA-N 1 2 381.415 2.396 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1 ZINC000102513605 526950664 /nfs/dbraw/zinc/95/06/64/526950664.db2.gz SCUTXUBHHABIJM-GROYHEBESA-N 1 2 378.388 2.383 50 30 GEEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1 ZINC000100067223 527029892 /nfs/dbraw/zinc/02/98/92/527029892.db2.gz SWLBSNVVVQQSSL-INIZCTEOSA-N 1 2 383.429 2.341 50 30 GEEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccccc1)c1ccc(F)c(F)c1 ZINC000046133453 570212308 /nfs/dbraw/zinc/21/23/08/570212308.db2.gz VGTIHVRJIXFKAI-UHFFFAOYSA-N 1 2 388.418 2.495 50 30 GEEALO C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020535024 570283714 /nfs/dbraw/zinc/28/37/14/570283714.db2.gz VDKMJGSWWCMHED-IBGZPJMESA-N 1 2 389.540 2.071 50 30 GEEALO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025060271 570405215 /nfs/dbraw/zinc/40/52/15/570405215.db2.gz OLGZIDSTCXPLST-JOCHJYFZSA-N 1 2 399.491 2.407 50 30 GEEALO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(n2cc[nH+]c2)CC1 ZINC000058369716 570729359 /nfs/dbraw/zinc/72/93/59/570729359.db2.gz XXVNTJJLBOSONJ-OAHLLOKOSA-N 1 2 376.420 2.448 50 30 GEEALO C=CCN1C(=O)C(=C2c3ccccc3N(C[NH+]3CCCCC3)C2=O)NC1=S ZINC000103702155 570888568 /nfs/dbraw/zinc/88/85/68/570888568.db2.gz CHOGPYVVDUOIBE-WUKNDPDISA-N 1 2 382.489 2.090 50 30 GEEALO CC(C)(CNc1c(C#N)cnc2ccc(Cl)cc21)[NH+]1CCS(=O)CC1 ZINC000333759813 570890994 /nfs/dbraw/zinc/89/09/94/570890994.db2.gz VLRCOHLRPHEDSX-UHFFFAOYSA-N 1 2 376.913 2.437 50 30 GEEALO CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005321415 570899287 /nfs/dbraw/zinc/89/92/87/570899287.db2.gz PGUYIOUTQNSYBR-JLKAFMAMSA-N 1 2 395.550 2.400 50 30 GEEALO Cc1cccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000012788042 571039756 /nfs/dbraw/zinc/03/97/56/571039756.db2.gz RIDGCGMJHUTZON-UHFFFAOYSA-N 1 2 390.487 2.331 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000000870901 212192286 /nfs/dbraw/zinc/19/22/86/212192286.db2.gz ZPBPATKOUZPPMG-QGZVFWFLSA-N 1 2 378.856 2.347 50 30 GEEALO C[C@H](CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1 ZINC000012995753 221254277 /nfs/dbraw/zinc/25/42/77/221254277.db2.gz ZPEHHKKDMPMRNV-GOSISDBHSA-N 1 2 390.487 2.411 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@H](O)COCC ZINC000036205147 518801127 /nfs/dbraw/zinc/80/11/27/518801127.db2.gz SOHQLOMVALTJQI-KGLIPLIRSA-N 1 2 391.537 2.495 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@H](O)COCC ZINC000036205147 518801134 /nfs/dbraw/zinc/80/11/34/518801134.db2.gz SOHQLOMVALTJQI-KGLIPLIRSA-N 1 2 391.537 2.495 50 30 GEEALO CC1(C)CC(=O)C(=CNCCN2CC[NH+](CCc3ccccc3)CC2)C(=O)C1 ZINC000100428258 520253525 /nfs/dbraw/zinc/25/35/25/520253525.db2.gz GNGXQWPBXFAYPW-UHFFFAOYSA-N 1 2 383.536 2.278 50 30 GEEALO CN(Cc1ccsc1)C(=O)CO[NH+]=C(N)c1ccc(N2CCCCC2)nc1 ZINC000048333935 570238089 /nfs/dbraw/zinc/23/80/89/570238089.db2.gz WZDBRWROYHOJSF-UHFFFAOYSA-N 1 2 387.509 2.429 50 30 GEEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026539004 570341350 /nfs/dbraw/zinc/34/13/50/570341350.db2.gz OEVOISYSMAWWDS-MRXNPFEDSA-N 1 2 393.443 2.399 50 30 GEEALO Cc1oc(NC(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C#N)c1C ZINC000022806694 570550225 /nfs/dbraw/zinc/55/02/25/570550225.db2.gz WRIWXIPEIYCJMV-UHFFFAOYSA-N 1 2 377.448 2.396 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@H](O)COCC ZINC000104989612 570911720 /nfs/dbraw/zinc/91/17/20/570911720.db2.gz SOHQLOMVALTJQI-KBPBESRZSA-N 1 2 391.537 2.495 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@H](O)COCC ZINC000104989612 570911721 /nfs/dbraw/zinc/91/17/21/570911721.db2.gz SOHQLOMVALTJQI-KBPBESRZSA-N 1 2 391.537 2.495 50 30 GEEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CC(=O)N(C3CCCCC3)C[C@@H](O)C2)cc1 ZINC000014742165 212099699 /nfs/dbraw/zinc/09/96/99/212099699.db2.gz IYVGEOCMKYYIAZ-NRFANRHFSA-N 1 2 384.520 2.147 50 30 GEEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CC(=O)N(C3CCCCC3)C[C@@H](O)C2)cc1 ZINC000014742165 212099701 /nfs/dbraw/zinc/09/97/01/212099701.db2.gz IYVGEOCMKYYIAZ-NRFANRHFSA-N 1 2 384.520 2.147 50 30 GEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 ZINC000014135395 221299526 /nfs/dbraw/zinc/29/95/26/221299526.db2.gz JPYDKIJHOWAJGA-LJQANCHMSA-N 1 2 392.434 2.468 50 30 GEEALO N#Cc1ccc(NC(=O)c2nn(CC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000065254969 222117970 /nfs/dbraw/zinc/11/79/70/222117970.db2.gz WFHKFJWZADGDDF-UHFFFAOYSA-N 1 2 375.432 2.492 50 30 GEEALO C=CCN1CC[C@]2(CN(C(=O)c3ccc(C(C)=O)s3)CC[N@H+]2C)CCC1=O ZINC000095359210 518867498 /nfs/dbraw/zinc/86/74/98/518867498.db2.gz ONIRPAXLYDHKOE-FQEVSTJZSA-N 1 2 389.521 2.276 50 30 GEEALO C=CCN1CC[C@]2(CN(C(=O)c3ccc(C(C)=O)s3)CC[N@@H+]2C)CCC1=O ZINC000095359210 518867506 /nfs/dbraw/zinc/86/75/06/518867506.db2.gz ONIRPAXLYDHKOE-FQEVSTJZSA-N 1 2 389.521 2.276 50 30 GEEALO CC#CCN(Cc1ccco1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccs1 ZINC000055369035 519337202 /nfs/dbraw/zinc/33/72/02/519337202.db2.gz VZDJZUWVOVWMSW-SFHVURJKSA-N 1 2 385.489 2.084 50 30 GEEALO CC#CCN(Cc1ccco1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccs1 ZINC000055369035 519337213 /nfs/dbraw/zinc/33/72/13/519337213.db2.gz VZDJZUWVOVWMSW-SFHVURJKSA-N 1 2 385.489 2.084 50 30 GEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000000870911 519369233 /nfs/dbraw/zinc/36/92/33/519369233.db2.gz RFFFLPMGVGYHSH-QGZVFWFLSA-N 1 2 378.856 2.347 50 30 GEEALO CC(=O)NC1=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O ZINC000019943888 519643077 /nfs/dbraw/zinc/64/30/77/519643077.db2.gz FTWCUMNNYGYTJJ-UHFFFAOYSA-N 1 2 389.455 2.231 50 30 GEEALO N#CCSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000024922611 526477816 /nfs/dbraw/zinc/47/78/16/526477816.db2.gz YDWROHHIJPONGR-UHFFFAOYSA-N 1 2 388.518 2.204 50 30 GEEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307244 570551306 /nfs/dbraw/zinc/55/13/06/570551306.db2.gz ANAUNPNCZCKBAK-MCYOWCNASA-N 1 2 395.550 2.400 50 30 GEEALO C=CCOc1cccc(NC(=O)N2CCCO[C@H](C[NH+]3CCOCC3)C2)c1 ZINC000096162808 570998917 /nfs/dbraw/zinc/99/89/17/570998917.db2.gz KUEZZUKWBLHLQC-LJQANCHMSA-N 1 2 375.469 2.206 50 30 GEEALO COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CC[NH+](C)CC2)c1 ZINC000046022050 571012601 /nfs/dbraw/zinc/01/26/01/571012601.db2.gz DPVJOTOAGVUFPJ-UHFFFAOYSA-N 1 2 382.464 2.418 50 30 GEEALO CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323088 531518317 /nfs/dbraw/zinc/51/83/17/531518317.db2.gz SHFXGGVWNLOSKO-PLDZJGDPSA-N 1 2 381.523 2.154 50 30 GEEALO Cc1cc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012985195 221253434 /nfs/dbraw/zinc/25/34/34/221253434.db2.gz VGLBUFRIGRKVDS-UHFFFAOYSA-N 1 2 385.493 2.291 50 30 GEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000102739232 526483251 /nfs/dbraw/zinc/48/32/51/526483251.db2.gz LPWCTDWYJYVNTL-HVESIFNPSA-N 1 2 395.419 2.328 50 30 GEEALO NC(=[NH2+])Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 ZINC000044000452 527125017 /nfs/dbraw/zinc/12/50/17/527125017.db2.gz BCZJWPSLACXYEG-UHFFFAOYSA-N 1 2 379.511 2.280 50 30 GEEALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023437480 570323200 /nfs/dbraw/zinc/32/32/00/570323200.db2.gz GCLDMGCDRIOPTE-FQEVSTJZSA-N 1 2 394.475 2.250 50 30 GEEALO COc1ccc(C)cc1C[NH+]1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000022777070 570545968 /nfs/dbraw/zinc/54/59/68/570545968.db2.gz XMTLVYHVKGAZFZ-NRFANRHFSA-N 1 2 395.503 2.433 50 30 GEEALO C=CCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706252 221050477 /nfs/dbraw/zinc/05/04/77/221050477.db2.gz GEJHLAQZQSEPOP-ZDUSSCGKSA-N 1 2 396.426 2.027 50 30 GEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 ZINC000014135393 221299804 /nfs/dbraw/zinc/29/98/04/221299804.db2.gz JPYDKIJHOWAJGA-IBGZPJMESA-N 1 2 392.434 2.468 50 30 GEEALO Cc1c([N+](=O)[O-])cc(C#N)cc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000095949537 136182683 /nfs/dbraw/zinc/18/26/83/136182683.db2.gz RQDSHMBOLTWBDK-OAHLLOKOSA-N 1 2 385.468 2.298 50 30 GEEALO C#CC[N@@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1CCOC)C1CCCCC1 ZINC000019770534 518261860 /nfs/dbraw/zinc/26/18/60/518261860.db2.gz YKHAAAFMHHDKPC-UHFFFAOYSA-N 1 2 393.553 2.481 50 30 GEEALO C#CC[N@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1CCOC)C1CCCCC1 ZINC000019770534 518261865 /nfs/dbraw/zinc/26/18/65/518261865.db2.gz YKHAAAFMHHDKPC-UHFFFAOYSA-N 1 2 393.553 2.481 50 30 GEEALO C=CC[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)CC ZINC000036206697 518801336 /nfs/dbraw/zinc/80/13/36/518801336.db2.gz CEPRZTXSGXJZKP-GFCCVEGCSA-N 1 2 379.482 2.229 50 30 GEEALO C=CC[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)CC ZINC000036206697 518801340 /nfs/dbraw/zinc/80/13/40/518801340.db2.gz CEPRZTXSGXJZKP-GFCCVEGCSA-N 1 2 379.482 2.229 50 30 GEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccccc1 ZINC000102930554 526951019 /nfs/dbraw/zinc/95/10/19/526951019.db2.gz OMTYJNCCLPTHLL-WOOAAIBNSA-N 1 2 396.443 2.424 50 30 GEEALO CC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212975 535110894 /nfs/dbraw/zinc/11/08/94/535110894.db2.gz IYAWDFPHCMVOCU-FQEVSTJZSA-N 1 2 391.475 2.056 50 30 GEEALO NC(=[NH+]OCC(=O)NCCc1ccc(F)cc1)c1ccnc(N2CCCCC2)c1 ZINC000048325441 570236135 /nfs/dbraw/zinc/23/61/35/570236135.db2.gz IXKWBXYJDXRIQS-UHFFFAOYSA-N 1 2 399.470 2.207 50 30 GEEALO COC(=O)c1ccccc1NC(=O)C[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048375143 570249195 /nfs/dbraw/zinc/24/91/95/570249195.db2.gz NTGDTSAULPUEOG-UHFFFAOYSA-N 1 2 392.459 2.496 50 30 GEEALO COC(=O)c1ccccc1NC(=O)C[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048375143 570249196 /nfs/dbraw/zinc/24/91/96/570249196.db2.gz NTGDTSAULPUEOG-UHFFFAOYSA-N 1 2 392.459 2.496 50 30 GEEALO CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000105350171 570921963 /nfs/dbraw/zinc/92/19/63/570921963.db2.gz PGUYIOUTQNSYBR-KRKRWNIXSA-N 1 2 395.550 2.400 50 30 GEEALO C=CCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706251 221050485 /nfs/dbraw/zinc/05/04/85/221050485.db2.gz GEJHLAQZQSEPOP-CYBMUJFWSA-N 1 2 396.426 2.027 50 30 GEEALO COc1cccc(N2CCN(C3=[NH+]C4(CCCCC4)C(C#N)C(=O)N3)CC2)c1 ZINC000008742802 221054540 /nfs/dbraw/zinc/05/45/40/221054540.db2.gz YQPPJGBKNFIAEH-SFHVURJKSA-N 1 2 381.480 2.146 50 30 GEEALO COc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000016216063 221359576 /nfs/dbraw/zinc/35/95/76/221359576.db2.gz MQWCPHLXDFTUBT-GFMRDNFCSA-N 1 2 392.459 2.317 50 30 GEEALO O=S(=O)(NCC#CC[N@@H+]1CCc2ccccc2C1)c1c(F)cccc1F ZINC000077197676 222275408 /nfs/dbraw/zinc/27/54/08/222275408.db2.gz XDEDPPDUTXLNEE-UHFFFAOYSA-N 1 2 376.428 2.305 50 30 GEEALO O=S(=O)(NCC#CC[N@H+]1CCc2ccccc2C1)c1c(F)cccc1F ZINC000077197676 222275413 /nfs/dbraw/zinc/27/54/13/222275413.db2.gz XDEDPPDUTXLNEE-UHFFFAOYSA-N 1 2 376.428 2.305 50 30 GEEALO CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028163 519447820 /nfs/dbraw/zinc/44/78/20/519447820.db2.gz KZTNTBYIVKEAOJ-QDASYUEBSA-N 1 2 381.523 2.010 50 30 GEEALO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300121 523822423 /nfs/dbraw/zinc/82/24/23/523822423.db2.gz PGUYIOUTQNSYBR-KYBCUDFBSA-N 1 2 395.550 2.400 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000102932384 526950434 /nfs/dbraw/zinc/95/04/34/526950434.db2.gz GHYFXSDTQDTGFI-GROYHEBESA-N 1 2 378.388 2.383 50 30 GEEALO CCCCCCCCNc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000100339392 528130922 /nfs/dbraw/zinc/13/09/22/528130922.db2.gz ZIYSVQNVFRGYSP-UHFFFAOYSA-N 1 2 378.521 2.317 50 30 GEEALO C[C@H](NC(=O)c1ccccc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023436700 570323730 /nfs/dbraw/zinc/32/37/30/570323730.db2.gz HQPFJCMPQDILOM-KRWDZBQOSA-N 1 2 376.460 2.021 50 30 GEEALO CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005323887 570553551 /nfs/dbraw/zinc/55/35/51/570553551.db2.gz LJWGUIXGRDYBRM-LHANULRTSA-N 1 2 395.550 2.400 50 30 GEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000006813934 570617991 /nfs/dbraw/zinc/61/79/91/570617991.db2.gz CFAJMFQIBBMCBD-LFVOPCPISA-N 1 2 396.443 2.424 50 30 GEEALO Cn1cc[nH+]c1CCNC(=O)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 ZINC000128856259 570685669 /nfs/dbraw/zinc/68/56/69/570685669.db2.gz MQYVKNVVVGGTJU-UHFFFAOYSA-N 1 2 389.415 2.381 50 30 GEEALO