smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(OCCN2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000104069363 138299620 /nfs/dbraw/zinc/29/96/20/138299620.db2.gz XYDBCFWQYCFLEQ-SFHVURJKSA-N 1 0 342.443 1.351 50 30 EDEARO CCN(CC)c1ccc(/C=[NH+]\Nc2cc(=O)n(C)c(=O)n2C)cc1 ZINC000033148357 202251659 /nfs/dbraw/zinc/25/16/59/202251659.db2.gz LASWHFNKSKTBGH-PDGQHHTCSA-N 1 0 329.404 1.376 50 30 EDEARO CC(C)OCCOC[C@H](O)C[N@H+](C)CCOc1ccccc1C#N ZINC000069951843 203066632 /nfs/dbraw/zinc/06/66/32/203066632.db2.gz BLMDKFBUBQNIFZ-QGZVFWFLSA-N 1 0 336.432 1.671 50 30 EDEARO N#Cc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC[NH3+])C1 ZINC000072475770 203232103 /nfs/dbraw/zinc/23/21/03/203232103.db2.gz UUBWXADHDDKFHG-DOTOQJQBSA-N 1 0 340.427 1.360 50 30 EDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccncc1 ZINC000006812697 441017360 /nfs/dbraw/zinc/01/73/60/441017360.db2.gz GJBMAWFZEFHANN-DPEHCCBOSA-N 1 0 341.367 1.658 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000071847744 441169653 /nfs/dbraw/zinc/16/96/53/441169653.db2.gz VDCIGZHKHZCUPV-SFHVURJKSA-N 1 0 339.439 1.249 50 30 EDEARO C[NH+](C)[C@@H]1CCCN(C(=O)NCCNc2cccc(F)c2C#N)C1 ZINC000072274224 441216011 /nfs/dbraw/zinc/21/60/11/441216011.db2.gz VIDNYCDVFSRERT-CYBMUJFWSA-N 1 0 333.411 1.845 50 30 EDEARO CN1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000020112165 441262082 /nfs/dbraw/zinc/26/20/82/441262082.db2.gz RDVWTAVXWLTMGB-JLEOBMEESA-N 1 0 348.487 1.761 50 30 EDEARO CC[C@H](CO)[NH+]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1 ZINC000083214144 441354946 /nfs/dbraw/zinc/35/49/46/441354946.db2.gz WJLXICVXCRWMIB-HUUCEWRRSA-N 1 0 348.472 1.114 50 30 EDEARO C=CCNC(=O)C[N@H+]1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1 ZINC000065565748 441461049 /nfs/dbraw/zinc/46/10/49/441461049.db2.gz IYDCICPXQGXJFF-CQSZACIVSA-N 1 0 348.422 1.961 50 30 EDEARO CCC#CC[NH+]1CCC(c2nnc(CN3CCOCC3)n2C)CC1 ZINC000077301602 441750914 /nfs/dbraw/zinc/75/09/14/441750914.db2.gz DEWLDSQCUYIJEW-UHFFFAOYSA-N 1 0 331.464 1.240 50 30 EDEARO Cc1c(C[N@@H+]2CCC[C@H](c3ccn(CCO)n3)C2)cc(C#N)n1C ZINC000426438835 447445386 /nfs/dbraw/zinc/44/53/86/447445386.db2.gz JSROXMQZLVCBPW-HNNXBMFYSA-N 1 0 327.432 1.774 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)CC1 ZINC000170603752 442235037 /nfs/dbraw/zinc/23/50/37/442235037.db2.gz IQGXLYMQZUCZBV-UHFFFAOYSA-N 1 0 337.427 1.476 50 30 EDEARO C=CCn1c(C[NH3+])nnc1SC[C@@H]1Cc2c(nc(C)nc2C)O1 ZINC000426552054 447469806 /nfs/dbraw/zinc/46/98/06/447469806.db2.gz RSAZWAQJVOLHHB-NSHDSACASA-N 1 0 332.433 1.425 50 30 EDEARO CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000004831577 521533497 /nfs/dbraw/zinc/53/34/97/521533497.db2.gz MKKUVFBRXBVRCO-UHFFFAOYSA-N 1 0 345.331 1.951 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019790132 202020977 /nfs/dbraw/zinc/02/09/77/202020977.db2.gz JWCPQSDWUQRUSN-AWEZNQCLSA-N 1 0 333.344 1.441 50 30 EDEARO Cn1cc([C@@H]2CCC[N@@H+]2C[C@@H](O)COc2ccc(C#N)cc2)cn1 ZINC000229559333 201044084 /nfs/dbraw/zinc/04/40/84/201044084.db2.gz NKFDCSSWAGZTLE-AEFFLSMTSA-N 1 0 326.400 1.869 50 30 EDEARO N#Cc1nc(NCCCC[NH+]2CCN(CCO)CC2)ccc1Cl ZINC000075612483 203321621 /nfs/dbraw/zinc/32/16/21/203321621.db2.gz IHGHBIWHKPUEEU-UHFFFAOYSA-N 1 0 337.855 1.409 50 30 EDEARO CN(C1CC[NH2+]CC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000237124541 204391789 /nfs/dbraw/zinc/39/17/89/204391789.db2.gz OHJJAPGBQCQFCL-UHFFFAOYSA-N 1 0 347.362 1.950 50 30 EDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012421447 207143471 /nfs/dbraw/zinc/14/34/71/207143471.db2.gz CTZJGHWESIGKAA-FXAWDEMLSA-N 1 0 346.471 1.997 50 30 EDEARO CN(CCC#N)C(=O)C[NH+]1CCC(CNC(=O)OC(C)(C)C)CC1 ZINC000058406198 441191607 /nfs/dbraw/zinc/19/16/07/441191607.db2.gz ODVWQWCTGQWBEE-UHFFFAOYSA-N 1 0 338.452 1.595 50 30 EDEARO C=CCN1CC[C@@]2(CN(c3cccc(C#N)n3)CC[N@H+]2C)CCC1=O ZINC000107415590 441415558 /nfs/dbraw/zinc/41/55/58/441415558.db2.gz WOZSJHJJGJAXTL-LJQANCHMSA-N 1 0 339.443 1.642 50 30 EDEARO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]2C)CC1 ZINC000107058260 441400085 /nfs/dbraw/zinc/40/00/85/441400085.db2.gz KUIYCKLSAFGIFE-HNAYVOBHSA-N 1 0 326.444 1.543 50 30 EDEARO CCOCCC[NH+]=C(NCCN1CCOCC1)NCc1ccco1 ZINC000075583006 441535951 /nfs/dbraw/zinc/53/59/51/441535951.db2.gz WUDOEGMTXBQMIZ-UHFFFAOYSA-N 1 0 338.452 1.074 50 30 EDEARO CN1C(=O)N[C@@](C)([C@H]2CCC[N@H+](Cc3ccc(C#N)cc3F)C2)C1=O ZINC000076058997 441589673 /nfs/dbraw/zinc/58/96/73/441589673.db2.gz BERFHAKWEOAQEX-KSSFIOAISA-N 1 0 344.390 1.850 50 30 EDEARO C[C@@H]1C[C@@H](C)C[NH+](CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000096429179 442128350 /nfs/dbraw/zinc/12/83/50/442128350.db2.gz ATPHPGDABUVWAZ-CHWSQXEVSA-N 1 0 336.461 1.595 50 30 EDEARO CN(C)[C@@H](CNC(=[NH2+])N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000183891408 442972952 /nfs/dbraw/zinc/97/29/52/442972952.db2.gz AZBKVIJVFZZOAU-AWEZNQCLSA-N 1 0 344.381 1.955 50 30 EDEARO CC(C)NS(=O)(=O)c1cc(C#N)ccc1N1CC[C@H]([NH+](C)C)C1 ZINC000225511761 443108881 /nfs/dbraw/zinc/10/88/81/443108881.db2.gz QSTPVXIBRFYJHE-AWEZNQCLSA-N 1 0 336.461 1.385 50 30 EDEARO Cn1cc(C[N@H+](C)CCNc2cc([C@@H]3CCOC3)ncn2)cc1C#N ZINC000299774533 444138290 /nfs/dbraw/zinc/13/82/90/444138290.db2.gz DVQUEARSBSXSTH-OAHLLOKOSA-N 1 0 340.431 1.735 50 30 EDEARO CNS(=O)(=O)c1ccc(CNC(=O)[C@@]23CCC[C@@H]2C[NH2+]C3)cc1 ZINC000328587796 444387776 /nfs/dbraw/zinc/38/77/76/444387776.db2.gz IDCYTKLQBONIDI-CZUORRHYSA-N 1 0 337.445 1.441 50 30 EDEARO C=CCn1c(SCc2nnc(CC)[nH]2)nnc1C1CC[NH2+]CC1 ZINC000426653033 447486255 /nfs/dbraw/zinc/48/62/55/447486255.db2.gz XBCXVBZJGHLBHL-UHFFFAOYSA-N 1 0 333.465 1.904 50 30 EDEARO N#Cc1ccc(S(=O)(=O)NCC2CC[NH+]([C@H]3CCOC3)CC2)cc1 ZINC000575608128 447868949 /nfs/dbraw/zinc/86/89/49/447868949.db2.gz QTVMKBIXAWFFTJ-INIZCTEOSA-N 1 0 349.456 1.337 50 30 EDEARO C=C(C)CNC(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000012459259 518606631 /nfs/dbraw/zinc/60/66/31/518606631.db2.gz ORSZQGUXIFHWKZ-INIZCTEOSA-N 1 0 333.476 1.792 50 30 EDEARO C[NH+]=C(NCCNC(=O)Cc1cccc(F)c1)NCc1cccs1 ZINC000073652477 707998383 /nfs/dbraw/zinc/99/83/83/707998383.db2.gz BEPKUVBYWHKRRC-UHFFFAOYSA-N 1 0 348.447 1.911 50 30 EDEARO N#Cc1cccnc1NCCNC(=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000048301518 283219567 /nfs/dbraw/zinc/21/95/67/283219567.db2.gz CLJQMLZSOANVHG-MRXNPFEDSA-N 1 0 342.447 1.635 50 30 EDEARO CCn1nc2c(cc1=O)C[N@@H+](CCCOc1ccc(C#N)cc1)CC2 ZINC000076064440 202386575 /nfs/dbraw/zinc/38/65/75/202386575.db2.gz SVHPHMHZVRVNAY-UHFFFAOYSA-N 1 0 338.411 1.962 50 30 EDEARO C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000089261648 201370678 /nfs/dbraw/zinc/37/06/78/201370678.db2.gz HFSGIFYLQKTVGD-QZTJIDSGSA-N 1 0 345.418 1.834 50 30 EDEARO Cc1nnc2n1C[C@H]([NH2+][C@H](C)C(=O)Nc1sccc1C#N)CC2 ZINC000097199452 201382728 /nfs/dbraw/zinc/38/27/28/201382728.db2.gz ZMMNFORVBAFOCR-BXKDBHETSA-N 1 0 330.417 1.451 50 30 EDEARO CC[NH+]=C(NCc1ncnn1C)N[C@@H](C)c1cc(C)ccc1OC ZINC000086664532 202641981 /nfs/dbraw/zinc/64/19/81/202641981.db2.gz JJSFUBNWOHYREK-ZDUSSCGKSA-N 1 0 330.436 1.948 50 30 EDEARO C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)c2ccco2)CC1 ZINC000003192249 201558944 /nfs/dbraw/zinc/55/89/44/201558944.db2.gz CEJCWSSONXZJPX-UHFFFAOYSA-O 1 0 346.382 1.960 50 30 EDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000012421443 207143979 /nfs/dbraw/zinc/14/39/79/207143979.db2.gz RNDBEXZLKHMCHR-AZUAARDMSA-N 1 0 346.471 1.997 50 30 EDEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)NC1(C#N)CCCCC1 ZINC000069952067 441096832 /nfs/dbraw/zinc/09/68/32/441096832.db2.gz HNFKXNZYPPTZBE-IAGOWNOFSA-N 1 0 346.475 1.804 50 30 EDEARO C=CC[NH2+]C[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000071278978 441143322 /nfs/dbraw/zinc/14/33/22/441143322.db2.gz FSZFORRVJOPWMT-GOSISDBHSA-N 1 0 334.416 1.333 50 30 EDEARO CCS(=O)(=O)CCNC(N[C@H](C)[C@H]1CCCO1)=[NH+]CC(C)C ZINC000073314910 441308942 /nfs/dbraw/zinc/30/89/42/441308942.db2.gz CQQKVEMAYJOQOG-ZIAGYGMSSA-N 1 0 333.498 1.180 50 30 EDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000065475329 441442426 /nfs/dbraw/zinc/44/24/26/441442426.db2.gz PIGJNFIRBBJHHK-PBHICJAKSA-N 1 0 335.411 1.914 50 30 EDEARO Cc1noc([C@@H]2CCC[N@H+](C[C@H](O)COc3ccc(C#N)cc3)C2)n1 ZINC000052862293 441482267 /nfs/dbraw/zinc/48/22/67/441482267.db2.gz HGACTLXXQHSRKL-CVEARBPZSA-N 1 0 342.399 1.869 50 30 EDEARO COc1ccc(CNC(=O)CON=C(N)C[N@@H+]2CCCC[C@H]2C)cc1 ZINC000065552490 441456893 /nfs/dbraw/zinc/45/68/93/441456893.db2.gz MEXOGKLGBKFPNF-CQSZACIVSA-N 1 0 348.447 1.475 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H]2CC[N@H+](C)[C@H](C)C2)CC1 ZINC000091589276 441714238 /nfs/dbraw/zinc/71/42/38/441714238.db2.gz MOWNVHRLPOTDLH-SQNIBIBYSA-N 1 0 349.523 1.093 50 30 EDEARO CN1CC[NH+]([C@H]2CCN(c3cccc(C#N)n3)C[C@H]2CCCO)CC1 ZINC000092022140 441763991 /nfs/dbraw/zinc/76/39/91/441763991.db2.gz ALHPXMVGAAFNMT-AEFFLSMTSA-N 1 0 343.475 1.168 50 30 EDEARO N#CC1(CS(=O)(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095944259 441955872 /nfs/dbraw/zinc/95/58/72/441955872.db2.gz YDGGCHOBOVONDB-INIZCTEOSA-N 1 0 333.457 1.874 50 30 EDEARO Cc1nc(CN(C)[C@H]2CC[N@H+](CCOc3ccc(C#N)cc3)C2)no1 ZINC000078890908 441987415 /nfs/dbraw/zinc/98/74/15/441987415.db2.gz QPSSPPGYZRTZOQ-INIZCTEOSA-N 1 0 341.415 1.835 50 30 EDEARO Cn1cc(C[N@@H+]2CCCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)cn1 ZINC000097144814 442175984 /nfs/dbraw/zinc/17/59/84/442175984.db2.gz JWPPKQGERAJWSF-UHFFFAOYSA-N 1 0 340.387 1.912 50 30 EDEARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)Cc1cc(C#N)ccc1F ZINC000195574152 443034557 /nfs/dbraw/zinc/03/45/57/443034557.db2.gz OEBZROBJYMFOAU-ZDUSSCGKSA-N 1 0 339.436 1.991 50 30 EDEARO CCC(=O)N1CC[C@H]([NH2+][C@@H](C(N)=O)c2ccc(C#N)cc2)[C@H](CC)C1 ZINC000252678634 443047033 /nfs/dbraw/zinc/04/70/33/443047033.db2.gz GPBFYKGQTWPHKJ-UWWQBHOKSA-N 1 0 342.443 1.711 50 30 EDEARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc2c(c1)OCC(=O)N2C ZINC000328588323 444388208 /nfs/dbraw/zinc/38/82/08/444388208.db2.gz NVPMVSQIIBHJGA-GXTWGEPZSA-N 1 0 344.415 1.756 50 30 EDEARO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cccs1 ZINC000023106574 212348762 /nfs/dbraw/zinc/34/87/62/212348762.db2.gz GBMRXBSMYAYNNJ-AWEZNQCLSA-N 1 0 342.424 1.977 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1 ZINC000069452644 203081507 /nfs/dbraw/zinc/08/15/07/203081507.db2.gz IXNJRFAVFGKINR-UHFFFAOYSA-N 1 0 337.464 1.751 50 30 EDEARO COC(=O)c1n[nH]cc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[N@@H+]1C ZINC000071638915 292035685 /nfs/dbraw/zinc/03/56/85/292035685.db2.gz BGKGPEMXNAHOPM-QPUJVOFHSA-N 1 0 338.371 1.404 50 30 EDEARO CC(C)(C)NC(=O)ONC(=[NH2+])c1ccc(NS(C)(=O)=O)cc1 ZINC000003129672 440889402 /nfs/dbraw/zinc/88/94/02/440889402.db2.gz OZXZUPNSASDKCR-UHFFFAOYSA-N 1 0 328.394 1.413 50 30 EDEARO CN1CCc2c(C#N)c(NCCC[NH+](C)C)nc(N3CCCC3)c2C1 ZINC000013814361 441167451 /nfs/dbraw/zinc/16/74/51/441167451.db2.gz WVCJBDDDZSATGV-UHFFFAOYSA-N 1 0 342.491 1.905 50 30 EDEARO C[C@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000048236266 441277071 /nfs/dbraw/zinc/27/70/71/441277071.db2.gz ZSADEPXEBQWUAU-HEHGZKQESA-N 1 0 349.456 1.243 50 30 EDEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000027543708 441404708 /nfs/dbraw/zinc/40/47/08/441404708.db2.gz MQVJJDFKWSBLBL-HNNXBMFYSA-N 1 0 329.444 1.706 50 30 EDEARO C[NH+]=C(NCc1cn(-c2ccc(OC)cc2)nn1)NCc1ccco1 ZINC000086999383 441475676 /nfs/dbraw/zinc/47/56/76/441475676.db2.gz KAXGONRBPLJJPO-UHFFFAOYSA-N 1 0 340.387 1.734 50 30 EDEARO N#Cc1cccc(OCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)c1 ZINC000053569759 441531110 /nfs/dbraw/zinc/53/11/10/441531110.db2.gz RFQGVHZQQCGWOX-UHFFFAOYSA-N 1 0 343.427 1.508 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000069656557 442003644 /nfs/dbraw/zinc/00/36/44/442003644.db2.gz IRTKDIKIGNCZDJ-MRXNPFEDSA-N 1 0 349.475 1.847 50 30 EDEARO CC[NH+]=C(NCC#Cc1ccccc1)NCCN1CCC(OC)CC1 ZINC000096484811 442140509 /nfs/dbraw/zinc/14/05/09/442140509.db2.gz KBNJLZLWNFDNHN-UHFFFAOYSA-N 1 0 342.487 1.704 50 30 EDEARO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000121130186 442181030 /nfs/dbraw/zinc/18/10/30/442181030.db2.gz FRPZLVGMSWHNJN-HFBAOOFYSA-N 1 0 348.834 1.553 50 30 EDEARO C[C@@H]1CN([C@H](CNC(=[NH2+])N2CCOCC2)c2cccs2)CCO1 ZINC000252479557 443026380 /nfs/dbraw/zinc/02/63/80/443026380.db2.gz BHLRNYRLDRAJMP-ZIAGYGMSSA-N 1 0 338.477 1.157 50 30 EDEARO Cc1nn(-c2ccccc2)cc1CCCNC(=[NH2+])N1CCOCC1 ZINC000252509139 443037718 /nfs/dbraw/zinc/03/77/18/443037718.db2.gz YCZLOMQKOWJSCC-UHFFFAOYSA-N 1 0 327.432 1.760 50 30 EDEARO N#Cc1c(F)cccc1S(=O)(=O)N1C[C@H]2[C@H](C1)C[N@@H+]1CCCC[C@@H]21 ZINC000252672213 443047514 /nfs/dbraw/zinc/04/75/14/443047514.db2.gz PONBLOROSVSBCJ-NOLJZWGESA-N 1 0 349.431 1.802 50 30 EDEARO COC(=O)[C@]1(C)C[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H]1C ZINC000281915110 444039271 /nfs/dbraw/zinc/03/92/71/444039271.db2.gz AGLAQKBTMOMJKT-VVFCZOMOSA-N 1 0 341.411 1.795 50 30 EDEARO C#CC[N@@H+](Cc1cccc(C)n1)C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000085824040 485543514 /nfs/dbraw/zinc/54/35/14/485543514.db2.gz HTMXPBMDAXPZLD-MRXNPFEDSA-N 1 0 335.473 1.497 50 30 EDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)NCCc2cccs2)CC1 ZINC000058392519 214570558 /nfs/dbraw/zinc/57/05/58/214570558.db2.gz CYEWZGXEFSEALT-CQSZACIVSA-N 1 0 349.500 1.810 50 30 EDEARO CNC(NCCC(=O)Nc1ccc(Br)cc1C)=[NH+]C ZINC000066246071 215027266 /nfs/dbraw/zinc/02/72/66/215027266.db2.gz JBOVDALUZVFCSR-UHFFFAOYSA-N 1 0 327.226 1.881 50 30 EDEARO CC(C)c1nc(CN(C)[C@H]2CC[N@H+](CCn3cc(C#N)cn3)C2)no1 ZINC000076047417 202386293 /nfs/dbraw/zinc/38/62/93/202386293.db2.gz RCIHCXMNNIKDRI-HNNXBMFYSA-N 1 0 343.435 1.467 50 30 EDEARO Cc1cc(C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)cc(=O)[nH]1 ZINC000096494992 218872793 /nfs/dbraw/zinc/87/27/93/218872793.db2.gz VKXUCLRESKTEJF-UHFFFAOYSA-N 1 0 338.411 1.759 50 30 EDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(NC(=O)NC2CCCCC2)CC1 ZINC000055028627 258014937 /nfs/dbraw/zinc/01/49/37/258014937.db2.gz KVFFSSAYKNQBJH-CQSZACIVSA-N 1 0 336.480 1.773 50 30 EDEARO C=CC[NH2+]C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000071278977 441143065 /nfs/dbraw/zinc/14/30/65/441143065.db2.gz FSZFORRVJOPWMT-SFHVURJKSA-N 1 0 334.416 1.333 50 30 EDEARO COCc1c(C#N)c(NCCC[C@@H]2COCC[NH2+]2)nc(C)c1[N+](=O)[O-] ZINC000025074804 441329513 /nfs/dbraw/zinc/32/95/13/441329513.db2.gz MVVYADQOIATGGB-GFCCVEGCSA-N 1 0 349.391 1.497 50 30 EDEARO N#Cc1ccc(C[NH2+]C[C@@H](O)COc2ccc3c(c2)OCO3)cc1 ZINC000063523627 441335661 /nfs/dbraw/zinc/33/56/61/441335661.db2.gz RCZSKIYGXGINHR-OAHLLOKOSA-N 1 0 326.352 1.816 50 30 EDEARO C=CCN1CC[C@@]2(CN(CCc3cnn(C)c3)CC[N@@H+]2C)CCC1=O ZINC000107423551 441415387 /nfs/dbraw/zinc/41/53/87/441415387.db2.gz JTVPQAQYYQKVEN-LJQANCHMSA-N 1 0 345.491 1.147 50 30 EDEARO N#Cc1ccc(NC(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)cc1Cl ZINC000075094187 441492999 /nfs/dbraw/zinc/49/29/99/441492999.db2.gz DKDVTPUWJPOQTE-HUUCEWRRSA-N 1 0 334.807 1.884 50 30 EDEARO CC(C)CNC(=O)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000039934593 441619350 /nfs/dbraw/zinc/61/93/50/441619350.db2.gz OPIAOGBVUKKZKG-UHFFFAOYSA-N 1 0 328.460 1.838 50 30 EDEARO CC(=O)N1CCCN([C@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 ZINC000078896284 441989822 /nfs/dbraw/zinc/98/98/22/441989822.db2.gz LLCLZRQKGBHKAC-JXFKEZNVSA-N 1 0 340.471 1.933 50 30 EDEARO N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]([NH+]3CCCC3)C2)cc1 ZINC000078993102 442004866 /nfs/dbraw/zinc/00/48/66/442004866.db2.gz LMHSYVNTHFBBAE-QGZVFWFLSA-N 1 0 347.484 1.892 50 30 EDEARO C[NH+]=C(NCCN1CCOCC1)NC[C@@H]1CCOc2ccccc21 ZINC000225455127 443105337 /nfs/dbraw/zinc/10/53/37/443105337.db2.gz LHJFOSLKTKFCKN-HNNXBMFYSA-N 1 0 332.448 1.050 50 30 EDEARO C#CCCN1CCN(C(=O)c2cnn(CC[NH+]3CCCCC3)c2)CC1 ZINC000095404131 526728162 /nfs/dbraw/zinc/72/81/62/526728162.db2.gz WSYCWJHYYKPJLD-UHFFFAOYSA-N 1 0 343.475 1.150 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(F)cc1 ZINC000022863832 202094259 /nfs/dbraw/zinc/09/42/59/202094259.db2.gz IRCGIVYTIDNSEY-INIZCTEOSA-N 1 0 347.390 1.015 50 30 EDEARO C=CCC(C)(C)C[N@@H+]1CCN(C)C2(CCN(C(=O)COC)CC2)C1 ZINC000067867618 202348335 /nfs/dbraw/zinc/34/83/35/202348335.db2.gz SVMMROAHYUKTTB-UHFFFAOYSA-N 1 0 337.508 1.844 50 30 EDEARO Cc1nc(CN2CCC[N@H+](CCOc3cccc(C#N)c3)CC2)no1 ZINC000075603204 203319995 /nfs/dbraw/zinc/31/99/95/203319995.db2.gz YGWCTLPGTZHZAN-UHFFFAOYSA-N 1 0 341.415 1.836 50 30 EDEARO C=CCn1c(SCCS(C)(=O)=O)nnc1C1CC[NH2+]CC1 ZINC000426389536 257970148 /nfs/dbraw/zinc/97/01/48/257970148.db2.gz XXUHSGFVNDLEPC-UHFFFAOYSA-N 1 0 330.479 1.068 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCN2CCc3sccc3C2)CC1 ZINC000065415458 258012253 /nfs/dbraw/zinc/01/22/53/258012253.db2.gz QNSJCLFDTISCAP-UHFFFAOYSA-N 1 0 331.485 1.568 50 30 EDEARO CC[NH+]=C(NCc1ccsc1)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000095439092 275803839 /nfs/dbraw/zinc/80/38/39/275803839.db2.gz GBXJAYZOHQBXJD-INIZCTEOSA-N 1 0 336.505 1.868 50 30 EDEARO Cc1[nH]c(C[N@H+](C)CCNc2cc([C@H]3CCOC3)ncn2)cc1C#N ZINC000426408866 447436768 /nfs/dbraw/zinc/43/67/68/447436768.db2.gz ABHFBXHWBXDGBA-AWEZNQCLSA-N 1 0 340.431 2.033 50 30 EDEARO C=CCNC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+](C)C ZINC000010333481 441113579 /nfs/dbraw/zinc/11/35/79/441113579.db2.gz YKGZEOKCYCRVIV-QGZVFWFLSA-N 1 0 325.412 1.861 50 30 EDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C(C)(CO)CO)[C@H]3C[C@@H]12 ZINC000012661409 441138201 /nfs/dbraw/zinc/13/82/01/441138201.db2.gz ZPFGPEQHANNUMR-QYXWGXCQSA-N 1 0 337.460 1.634 50 30 EDEARO CCOC1CCN(C(N[C@H]2CCN(CC(F)(F)F)C2)=[NH+]C)CC1 ZINC000083868014 441377859 /nfs/dbraw/zinc/37/78/59/441377859.db2.gz DSQBSJOKOWKECX-LBPRGKRZSA-N 1 0 336.402 1.699 50 30 EDEARO CC#CC(=O)N1CCC[C@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000064152540 441365284 /nfs/dbraw/zinc/36/52/84/441365284.db2.gz LEXZYPZGSIPFSC-SFHVURJKSA-N 1 0 341.455 1.832 50 30 EDEARO COC[C@@H]1CCC[N@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000108368700 441449121 /nfs/dbraw/zinc/44/91/21/441449121.db2.gz OYZIHKZXNWPGMY-IAGOWNOFSA-N 1 0 336.480 1.037 50 30 EDEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCC ZINC000032777050 441570761 /nfs/dbraw/zinc/57/07/61/441570761.db2.gz BITYMDDUDIOTDE-UHFFFAOYSA-N 1 0 337.493 1.721 50 30 EDEARO C=CCOC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1cccc(C)c1 ZINC000036098620 441606773 /nfs/dbraw/zinc/60/67/73/441606773.db2.gz MOGVGYGSCKAZDD-HXUWFJFHSA-N 1 0 348.487 1.693 50 30 EDEARO C[N@@H+]1CCN(C(=O)c2cc(F)cc(C#N)c2)C[C@]12CCNC(=O)CC2 ZINC000091270097 441690133 /nfs/dbraw/zinc/69/01/33/441690133.db2.gz PEVCLNZDCCBHHW-SFHVURJKSA-N 1 0 344.390 1.124 50 30 EDEARO N#CCCN(CCC#N)C(=O)CN1CCC[C@@H]([NH+]2CCCCCC2)C1 ZINC000069875931 442065057 /nfs/dbraw/zinc/06/50/57/442065057.db2.gz ABIQFKQMAVRVTO-GOSISDBHSA-N 1 0 345.491 1.983 50 30 EDEARO C[C@H]([NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CN(C)CCO1 ZINC000097232485 442189486 /nfs/dbraw/zinc/18/94/86/442189486.db2.gz GLHKRLDTLSLWHX-KSSFIOAISA-N 1 0 339.443 1.767 50 30 EDEARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C ZINC000190348896 443089802 /nfs/dbraw/zinc/08/98/02/443089802.db2.gz WMQVBBDIFWZKBD-JKSUJKDBSA-N 1 0 340.427 1.890 50 30 EDEARO Cc1oc(C#N)cc1C(=O)NC[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000241634598 443208384 /nfs/dbraw/zinc/20/83/84/443208384.db2.gz PNRCYLOBXDIBRN-JKSUJKDBSA-N 1 0 339.395 1.825 50 30 EDEARO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCC(C(N)=O)CC1)CCC2 ZINC000022198082 202080927 /nfs/dbraw/zinc/08/09/27/202080927.db2.gz OYGSJGACRIDEBE-UHFFFAOYSA-N 1 0 346.456 1.634 50 30 EDEARO CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1 ZINC000069740209 202290871 /nfs/dbraw/zinc/29/08/71/202290871.db2.gz GLMWTDQNUAZEIE-SJORKVTESA-N 1 0 341.459 1.865 50 30 EDEARO Cc1nc(CN2CCC[C@H]([NH2+]CCOc3ccccc3C#N)C2)no1 ZINC000069923293 202297854 /nfs/dbraw/zinc/29/78/54/202297854.db2.gz SWYOAKZJBXHDHI-INIZCTEOSA-N 1 0 341.415 1.883 50 30 EDEARO CC[NH+](CC)CCN(CCOCCO)C(=O)Nc1ccc(C#N)cc1 ZINC000065622155 202871265 /nfs/dbraw/zinc/87/12/65/202871265.db2.gz ZBUDZZAYCLJCFM-UHFFFAOYSA-N 1 0 348.447 1.743 50 30 EDEARO N#Cc1ccc(OCCNC(=O)N2CC[C@H]([NH+]3CC=CC3)C2)cc1 ZINC000101391058 204006596 /nfs/dbraw/zinc/00/65/96/204006596.db2.gz TZMVMKXBCNNLPT-INIZCTEOSA-N 1 0 326.400 1.593 50 30 EDEARO N#Cc1cc(F)cc(C(=O)N2C[C@@H](CO)C[C@H](C[NH+]3CCCC3)C2)c1 ZINC000091435155 218004792 /nfs/dbraw/zinc/00/47/92/218004792.db2.gz JFLZFUIFWKGIRW-CVEARBPZSA-N 1 0 345.418 1.864 50 30 EDEARO C=CCN1CC[C@]2(CN(C(=O)CCSC)CC[N@@H+]2C)CCC1=O ZINC000091644917 218037509 /nfs/dbraw/zinc/03/75/09/218037509.db2.gz UZSQFKXIPSVFAN-KRWDZBQOSA-N 1 0 339.505 1.451 50 30 EDEARO N#Cc1ccc(NC(=O)N2CC[N@H+](CC3CC3)[C@@H](CCO)C2)cn1 ZINC000299801801 258104818 /nfs/dbraw/zinc/10/48/18/258104818.db2.gz XXDYVSVKXSVTKL-INIZCTEOSA-N 1 0 329.404 1.264 50 30 EDEARO C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340675 277862403 /nfs/dbraw/zinc/86/24/03/277862403.db2.gz SUVFSPIJTRWIGH-QGZVFWFLSA-N 1 0 344.459 1.308 50 30 EDEARO Cc1oc(NC(=O)CN2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)c(C#N)c1C ZINC000106929150 441392095 /nfs/dbraw/zinc/39/20/95/441392095.db2.gz VHFWTNGURPCYEN-NEPJUHHUSA-N 1 0 334.420 1.094 50 30 EDEARO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH2+][C@H]1CCc2ncnn2C1 ZINC000069567520 441976814 /nfs/dbraw/zinc/97/68/14/441976814.db2.gz YOGKWYVBOZGZCL-KGLIPLIRSA-N 1 0 345.472 1.847 50 30 EDEARO CC[NH+](CC)CC(=O)N1CCN(c2cc(C(C)=O)ccc2C#N)CC1 ZINC000097109341 442170446 /nfs/dbraw/zinc/17/04/46/442170446.db2.gz LCQVYOPYPONJGQ-UHFFFAOYSA-N 1 0 342.443 1.751 50 30 EDEARO C[C@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)NCc1cc(C#N)ccc1F ZINC000195571561 443034199 /nfs/dbraw/zinc/03/41/99/443034199.db2.gz NTRCUMSESWJOKY-ZDUSSCGKSA-N 1 0 348.422 1.684 50 30 EDEARO CC(=O)N1CC[C@H]([NH2+][C@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@H](C)C1 ZINC000252517560 443040284 /nfs/dbraw/zinc/04/02/84/443040284.db2.gz LNDZDRPFHGQCTK-BVGQSLNGSA-N 1 0 340.427 1.510 50 30 EDEARO [NH2+]=C(NCCC(=O)N1CCN(c2ccccc2)CC1)N1CCCCC1 ZINC000253397714 443055732 /nfs/dbraw/zinc/05/57/32/443055732.db2.gz XTCGMNNBZDCFOJ-UHFFFAOYSA-N 1 0 343.475 1.526 50 30 EDEARO CN(Cc1ccccc1)C(=O)CNC(NC[C@H]1CCCO1)=[NH+]C1CC1 ZINC000072749216 701658732 /nfs/dbraw/zinc/65/87/32/701658732.db2.gz YSVJVOIKTGLGQB-QGZVFWFLSA-N 1 0 344.459 1.522 50 30 EDEARO COc1cc(C#N)ccc1OCC(=O)NCCC1CC[NH+](C)CC1 ZINC000069439297 203000395 /nfs/dbraw/zinc/00/03/95/203000395.db2.gz KYBSATNSYWGIRY-UHFFFAOYSA-N 1 0 331.416 1.794 50 30 EDEARO C[N@H+](CCC(=O)N(CC#N)CC#N)Cc1cccc(OC(F)F)c1 ZINC000069442157 203002005 /nfs/dbraw/zinc/00/20/05/203002005.db2.gz DGWPIEBIKIPHPN-UHFFFAOYSA-N 1 0 336.342 1.986 50 30 EDEARO C[C@H]1CCCN(C(=[NH2+])NCCN(C)S(=O)(=O)c2cccs2)C1 ZINC000097020220 203908085 /nfs/dbraw/zinc/90/80/85/203908085.db2.gz OXJIGSDCWLLJOL-LBPRGKRZSA-N 1 0 344.506 1.415 50 30 EDEARO CC[N@H+](C)C[C@@H]1CN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CO ZINC000091644225 218038203 /nfs/dbraw/zinc/03/82/03/218038203.db2.gz YSKSLQIWPNCYQJ-WOJBJXKFSA-N 1 0 344.499 1.801 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N2CCN([C@@H](C)c3cccnc3)CC2)CC1 ZINC000071908167 441193318 /nfs/dbraw/zinc/19/33/18/441193318.db2.gz AVXGRRYELVRQOB-KRWDZBQOSA-N 1 0 340.471 1.632 50 30 EDEARO COc1ccc(C(=O)N(CCC#N)CCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000064361791 441375919 /nfs/dbraw/zinc/37/59/19/441375919.db2.gz SZNJFOTYCKBWPU-UHFFFAOYSA-N 1 0 334.376 1.911 50 30 EDEARO N#Cc1cccc(CN2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)c1 ZINC000095366595 441914222 /nfs/dbraw/zinc/91/42/22/441914222.db2.gz ZZVQLHIDOCVXRL-WOJBJXKFSA-N 1 0 343.471 1.303 50 30 EDEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000069902273 442072039 /nfs/dbraw/zinc/07/20/39/442072039.db2.gz NCIUHXBFARGUSH-NUJGCVRESA-N 1 0 332.448 1.270 50 30 EDEARO [NH2+]=C(NCCc1nccn1Cc1ccccc1)N1CCSCC1 ZINC000225546198 443111844 /nfs/dbraw/zinc/11/18/44/443111844.db2.gz KJTZTFXQPMMWHF-UHFFFAOYSA-N 1 0 329.473 1.837 50 30 EDEARO CCC(=O)N1CC[C@H]([NH2+][C@H](C(N)=O)c2ccc(C#N)cc2)[C@@H](CC)C1 ZINC000084736213 486282369 /nfs/dbraw/zinc/28/23/69/486282369.db2.gz GPBFYKGQTWPHKJ-ZVZYQTTQSA-N 1 0 342.443 1.711 50 30 EDEARO COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1/C=C/[NH+](C)C ZINC000052534151 214131897 /nfs/dbraw/zinc/13/18/97/214131897.db2.gz RYQZHAZUUROUOW-CMDGGOBGSA-N 1 0 342.330 1.562 50 30 EDEARO N#Cc1ccccc1C[NH+]1CCC(CNC(=O)c2cccnn2)CC1 ZINC000067460375 215149557 /nfs/dbraw/zinc/14/95/57/215149557.db2.gz UYEDFKBMBZTOSM-UHFFFAOYSA-N 1 0 335.411 1.990 50 30 EDEARO CCCNc1ccc(C#N)cc1NC(=O)CN1CC[NH+](CC)CC1 ZINC000095410263 218347514 /nfs/dbraw/zinc/34/75/14/218347514.db2.gz VHDXOVXXVOBBHJ-UHFFFAOYSA-N 1 0 329.448 1.956 50 30 EDEARO Cc1[nH+]c(N(C)C)nc(N2CCN(c3ncccc3C#N)CC2)c1C ZINC000065394239 274840233 /nfs/dbraw/zinc/84/02/33/274840233.db2.gz MGYLDWOZPDZVNJ-UHFFFAOYSA-N 1 0 337.431 1.753 50 30 EDEARO NC(=O)c1ccc[n+](CC(=O)Nc2cccc(Br)c2)c1 ZINC000007058638 441033574 /nfs/dbraw/zinc/03/35/74/441033574.db2.gz LIPOCVKVMCPHFN-UHFFFAOYSA-O 1 0 335.181 1.474 50 30 EDEARO CCOCC[N@@H+]1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1CC ZINC000070021831 441105782 /nfs/dbraw/zinc/10/57/82/441105782.db2.gz YSUUQIUZYBLHHS-INIZCTEOSA-N 1 0 336.480 1.372 50 30 EDEARO [NH2+]=C(NCc1ccco1)NCc1ccccc1CN1CCOCC1 ZINC000058159564 441154243 /nfs/dbraw/zinc/15/42/43/441154243.db2.gz YCQQRTQBMBWRPD-UHFFFAOYSA-N 1 0 328.416 1.716 50 30 EDEARO C=CC[NH+]=C(NCc1ccc(OC)c(OC)c1OC)N1CCOCC1 ZINC000072272450 441215584 /nfs/dbraw/zinc/21/55/84/441215584.db2.gz DLWLYYLZMYHNAY-UHFFFAOYSA-N 1 0 349.431 1.676 50 30 EDEARO CCS(=O)(=O)CCNC(N[C@H](C)[C@@H]1CCCO1)=[NH+]CC(C)C ZINC000073314906 441309205 /nfs/dbraw/zinc/30/92/05/441309205.db2.gz CQQKVEMAYJOQOG-KGLIPLIRSA-N 1 0 333.498 1.180 50 30 EDEARO CC[NH+]=C(NCCCOC)NCc1c(OC)cc(OC)cc1OC ZINC000075583330 441535984 /nfs/dbraw/zinc/53/59/84/441535984.db2.gz SKJZYJKGMWFQJU-UHFFFAOYSA-N 1 0 339.436 1.804 50 30 EDEARO CN1C(=O)N[C@@](C)([C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3F)C2)C1=O ZINC000076058990 441589087 /nfs/dbraw/zinc/58/90/87/441589087.db2.gz BERFHAKWEOAQEX-KDOFPFPSSA-N 1 0 344.390 1.850 50 30 EDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1cccc(OC)c1OC ZINC000036097158 441606076 /nfs/dbraw/zinc/60/60/76/441606076.db2.gz CCEOXHZDMBMNSH-MRXNPFEDSA-N 1 0 337.416 1.163 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N(C)CC(=O)Nc2cccc(C)n2)CC1 ZINC000069442764 441937152 /nfs/dbraw/zinc/93/71/52/441937152.db2.gz BOHXTBHDORKIDM-UHFFFAOYSA-N 1 0 328.416 1.132 50 30 EDEARO C[NH+]=C(NCc1nncn1C)N1CCN(c2cccc(Cl)c2)CC1 ZINC000095959569 441960550 /nfs/dbraw/zinc/96/05/50/441960550.db2.gz IEDFMACCTUMUMG-UHFFFAOYSA-N 1 0 347.854 1.366 50 30 EDEARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cc(C#N)n(C)c1C ZINC000078898732 441991133 /nfs/dbraw/zinc/99/11/33/441991133.db2.gz KNLIWRJEKXYETP-CJNGLKHVSA-N 1 0 338.477 1.355 50 30 EDEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H]1Cn1cncn1 ZINC000069595992 441985284 /nfs/dbraw/zinc/98/52/84/441985284.db2.gz BJSLJBUSVVFEFO-ZDUSSCGKSA-N 1 0 330.417 1.704 50 30 EDEARO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000069703736 442016571 /nfs/dbraw/zinc/01/65/71/442016571.db2.gz JXRKMDYTXXYQSN-OAHLLOKOSA-N 1 0 341.415 1.376 50 30 EDEARO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000084281257 486254864 /nfs/dbraw/zinc/25/48/64/486254864.db2.gz RVPSPGWKZUHJSL-QGZVFWFLSA-N 1 0 339.399 1.873 50 30 EDEARO CN(C)C(=O)CC[NH+]1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 ZINC000072273521 216097456 /nfs/dbraw/zinc/09/74/56/216097456.db2.gz ARRLVZSNKKMLNV-UHFFFAOYSA-N 1 0 343.431 1.622 50 30 EDEARO COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000019790278 212067920 /nfs/dbraw/zinc/06/79/20/212067920.db2.gz SGOAHANFJXQBPY-HNNXBMFYSA-N 1 0 334.372 1.247 50 30 EDEARO C=C(C)CNC(=[NH2+])NC[C@@H](O)COc1cccc(C(F)(F)F)c1 ZINC000071847257 441168465 /nfs/dbraw/zinc/16/84/65/441168465.db2.gz ITEUWCAPJKUTBL-GFCCVEGCSA-N 1 0 331.338 1.926 50 30 EDEARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000048353946 441297993 /nfs/dbraw/zinc/29/79/93/441297993.db2.gz DHCJVYLSPSFYPZ-LBPRGKRZSA-N 1 0 327.837 1.974 50 30 EDEARO CCOCCC[NH+]=C(NCCc1ccccn1)NCc1ccnn1C ZINC000073409943 441314469 /nfs/dbraw/zinc/31/44/69/441314469.db2.gz HNYPZAFRZCBTHM-UHFFFAOYSA-N 1 0 344.463 1.520 50 30 EDEARO C=CCn1c(=O)oc2ccc(C(=O)NCCC[NH+]3CCCC3)cc21 ZINC000064894722 441395635 /nfs/dbraw/zinc/39/56/35/441395635.db2.gz OHYZVIBZZVTSCE-UHFFFAOYSA-N 1 0 329.400 1.996 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2Cn2cncn2)cc1 ZINC000075131932 441500124 /nfs/dbraw/zinc/50/01/24/441500124.db2.gz KAHMJELXVJBJPP-IAGOWNOFSA-N 1 0 341.415 1.444 50 30 EDEARO C[C@H]([NH2+]CCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1 ZINC000095988124 441972467 /nfs/dbraw/zinc/97/24/67/441972467.db2.gz HWILIWPHRIWEBD-ZDUSSCGKSA-N 1 0 332.429 1.526 50 30 EDEARO C[NH+](C)C[C@H](O)Cn1cc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1 ZINC000069744964 442031097 /nfs/dbraw/zinc/03/10/97/442031097.db2.gz ZLLGUUFDCUIVTE-AWEZNQCLSA-N 1 0 330.348 1.329 50 30 EDEARO N#Cc1c(N2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)nc2ccccn12 ZINC000097082675 442163928 /nfs/dbraw/zinc/16/39/28/442163928.db2.gz ABRICNJETRJGFH-AWEZNQCLSA-N 1 0 338.415 1.124 50 30 EDEARO COCCn1c(CN2CCC(C)(C#N)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244873000 443215305 /nfs/dbraw/zinc/21/53/05/443215305.db2.gz WIEXIKSLQYLJFL-OKILXGFUSA-N 1 0 332.452 1.255 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000348800196 445388928 /nfs/dbraw/zinc/38/89/28/445388928.db2.gz HBGSJMNSLGXVME-CVEARBPZSA-N 1 0 349.406 1.989 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)CC1 ZINC000072277306 518265610 /nfs/dbraw/zinc/26/56/10/518265610.db2.gz MRBLIGGUYXVHKW-DLBZAZTESA-N 1 0 336.501 1.845 50 30 EDEARO [NH2+]=C(NCCCNc1ccc(C(F)(F)F)cn1)NC[C@H]1CCCO1 ZINC000058162937 526800721 /nfs/dbraw/zinc/80/07/21/526800721.db2.gz FOEXBJRNHFNDGN-GFCCVEGCSA-N 1 0 345.369 1.986 50 30 EDEARO C=CCN(CC#Cc1ccccc1)C(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000055168887 214282695 /nfs/dbraw/zinc/28/26/95/214282695.db2.gz JATPFGAGFWKBGC-GOSISDBHSA-N 1 0 339.439 1.250 50 30 EDEARO C=CCN(C(=O)CC[NH+]1CCCCCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000055369501 214312894 /nfs/dbraw/zinc/31/28/94/214312894.db2.gz JKQGKFBQBOPHMB-MRXNPFEDSA-N 1 0 342.505 1.844 50 30 EDEARO O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000100027634 219088842 /nfs/dbraw/zinc/08/88/42/219088842.db2.gz ICSDWUBYXSDJBO-UHFFFAOYSA-N 1 0 345.418 1.220 50 30 EDEARO N#Cc1cccc(N2CCN(c3ncnc4c3CC[NH2+]CC4)CC2)c1 ZINC000072480695 216260299 /nfs/dbraw/zinc/26/02/99/216260299.db2.gz ZVTQGMCLONVGGX-UHFFFAOYSA-N 1 0 334.427 1.363 50 30 EDEARO COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019938765 212087929 /nfs/dbraw/zinc/08/79/29/212087929.db2.gz FIXKZTQCWYMGBW-MRXNPFEDSA-N 1 0 332.400 1.931 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N2CCC3(CC2)[C@H](O)C[C@H]3OCC)CC1 ZINC000095400728 218334224 /nfs/dbraw/zinc/33/42/24/218334224.db2.gz IBENUOFIZGOEGV-IAGOWNOFSA-N 1 0 334.460 1.110 50 30 EDEARO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000069947805 441094029 /nfs/dbraw/zinc/09/40/29/441094029.db2.gz WWEQVPVLSLZAMH-CVEARBPZSA-N 1 0 332.448 1.414 50 30 EDEARO CN(C)C(=O)CN1CCC[N@H+](CCOc2ccc(CC#N)cc2)CC1 ZINC000071899616 441189638 /nfs/dbraw/zinc/18/96/38/441189638.db2.gz RKOHXRZZQSMKDI-UHFFFAOYSA-N 1 0 344.459 1.227 50 30 EDEARO C[C@]1([C@@H]2CCC[N@H+](CCOc3ccccc3C#N)C2)NC(=O)NC1=O ZINC000072300717 441226745 /nfs/dbraw/zinc/22/67/45/441226745.db2.gz AZVWOQCONBBDEB-RDTXWAMCSA-N 1 0 342.399 1.247 50 30 EDEARO C[NH2+]Cc1cn(CC2CCN(c3nc(C)cc(C)c3C#N)CC2)nn1 ZINC000019800012 441261364 /nfs/dbraw/zinc/26/13/64/441261364.db2.gz LXZIYKWYQBJOTN-UHFFFAOYSA-N 1 0 339.447 1.798 50 30 EDEARO C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000065387218 441423551 /nfs/dbraw/zinc/42/35/51/441423551.db2.gz GJJFPKKRMARETA-OAHLLOKOSA-N 1 0 330.432 1.871 50 30 EDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000065475331 441442631 /nfs/dbraw/zinc/44/26/31/441442631.db2.gz PIGJNFIRBBJHHK-RHSMWYFYSA-N 1 0 335.411 1.914 50 30 EDEARO CC[NH+]=C(NCCc1ccco1)NC[C@@H]1CN2CCCC[C@H]2CO1 ZINC000253370410 443051499 /nfs/dbraw/zinc/05/14/99/443051499.db2.gz QKQLANXMQLAIEB-DOTOQJQBSA-N 1 0 334.464 1.631 50 30 EDEARO O=C(NCC1([NH+]2CCCCC2)CCOCC1)[C@@H]1CCc2nncn2C1 ZINC000328883704 444386867 /nfs/dbraw/zinc/38/68/67/444386867.db2.gz MIIKOAXFZWPKPI-OAHLLOKOSA-N 1 0 347.463 1.832 50 30 EDEARO CN(C(=O)CN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O)C1(C#N)CCCCC1 ZINC000408043512 447621883 /nfs/dbraw/zinc/62/18/83/447621883.db2.gz PNBBPOGONGPIGN-ZACQAIPSSA-N 1 0 349.475 1.533 50 30 EDEARO CC(C)[C@H]([NH2+]CC(=O)N(CCC#N)CCC#N)[C@H](O)C(F)(F)F ZINC000408516866 447671215 /nfs/dbraw/zinc/67/12/15/447671215.db2.gz BXUDLMBMQOQMDB-STQMWFEESA-N 1 0 334.342 1.180 50 30 EDEARO C=CCN1CC2(CCC1=O)CC[NH+](CC(=O)NC[C@H]1CCCO1)CC2 ZINC000091320250 518859890 /nfs/dbraw/zinc/85/98/90/518859890.db2.gz RGBOOXGLOCLLAS-MRXNPFEDSA-N 1 0 349.475 1.172 50 30 EDEARO C[C@](C#N)(NC(=O)CN1CC[NH+](CCc2ccccc2)CC1)C1CC1 ZINC000027576601 525135590 /nfs/dbraw/zinc/13/55/90/525135590.db2.gz LDKMLSYXHRSMRB-HXUWFJFHSA-N 1 0 340.471 1.655 50 30 EDEARO Cc1sc(NC(=O)CN2C[C@H](C(N)=O)CC[C@H]2C)c(C#N)c1C ZINC000230091282 242228484 /nfs/dbraw/zinc/22/84/84/242228484.db2.gz GJVSFLQZDDYKHV-BXKDBHETSA-N 1 0 334.445 1.761 50 30 EDEARO C=CCS(=O)(=O)NC[C@H]1CC[N@H+](Cc2cccc3nonc32)C1 ZINC000067588941 258011488 /nfs/dbraw/zinc/01/14/88/258011488.db2.gz ZYKVAHCJDXAZMR-GFCCVEGCSA-N 1 0 336.417 1.150 50 30 EDEARO CN1CC[N@H+](C)C[C@H]1Cn1ccnc1-c1ccc(C#CCCO)cc1 ZINC000082139017 441336735 /nfs/dbraw/zinc/33/67/35/441336735.db2.gz WOFSODUTFYWPPF-IBGZPJMESA-N 1 0 338.455 1.530 50 30 EDEARO CN1C(=O)N[C@](C)([C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3F)C2)C1=O ZINC000076058994 441589891 /nfs/dbraw/zinc/58/98/91/441589891.db2.gz BERFHAKWEOAQEX-RDTXWAMCSA-N 1 0 344.390 1.850 50 30 EDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095720 441606791 /nfs/dbraw/zinc/60/67/91/441606791.db2.gz TUUNZRQKDCPWGF-MRXNPFEDSA-N 1 0 337.416 1.163 50 30 EDEARO Cc1cc(C)c(C#N)c(N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)n1 ZINC000151636912 442098277 /nfs/dbraw/zinc/09/82/77/442098277.db2.gz NLUWINUVDAUCBY-INIZCTEOSA-N 1 0 327.432 1.313 50 30 EDEARO N#Cc1c(N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)nc2ccccn12 ZINC000097082674 442164349 /nfs/dbraw/zinc/16/43/49/442164349.db2.gz ABRICNJETRJGFH-CQSZACIVSA-N 1 0 338.415 1.124 50 30 EDEARO CCC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000195564405 443032995 /nfs/dbraw/zinc/03/29/95/443032995.db2.gz FWQBBYMPZXUCRK-HNNXBMFYSA-N 1 0 346.479 1.973 50 30 EDEARO C[NH+](C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cccc(C#N)c1)C2 ZINC000223470308 443090527 /nfs/dbraw/zinc/09/05/27/443090527.db2.gz YXGZCGZQLYPYLR-QGZVFWFLSA-N 1 0 339.399 1.006 50 30 EDEARO COCc1noc([C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@H]2COC)n1 ZINC000253404880 443057047 /nfs/dbraw/zinc/05/70/47/443057047.db2.gz HZZAVHOIJYBCKD-JKSUJKDBSA-N 1 0 342.399 1.950 50 30 EDEARO N#Cc1cc2c(nc1N1C[C@H](O)[C@@H]([NH+]3CCCCC3)C1)CCCC2 ZINC000670439916 486516831 /nfs/dbraw/zinc/51/68/31/486516831.db2.gz ZRUSOYVAPCRXBM-ROUUACIJSA-N 1 0 326.444 1.867 50 30 EDEARO COc1cccc(CC[C@@H]2CCCN(C(=O)CN3CC(=O)[O+]=N3)C2)c1 ZINC000012706202 525903282 /nfs/dbraw/zinc/90/32/82/525903282.db2.gz XVTJYZWOFZFXQH-HNNXBMFYSA-O 1 0 346.407 1.548 50 30 EDEARO CC[N@@H+]1CC[C@@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000155040248 527745954 /nfs/dbraw/zinc/74/59/54/527745954.db2.gz RXNNBFMHXIGUNA-RHSMWYFYSA-N 1 0 342.443 1.477 50 30 EDEARO c1ccc(NCCNC(NC[C@H]2CCCO2)=[NH+]C[C@H]2CCCO2)nc1 ZINC000073513892 705220124 /nfs/dbraw/zinc/22/01/24/705220124.db2.gz JBNAGGFNYFQFQV-HZPDHXFCSA-N 1 0 347.463 1.387 50 30 EDEARO COc1cc(/C=C\C(=O)N2CC[N@H+](C)C[C@@H]2C)ccc1OCC#N ZINC000098055872 219075506 /nfs/dbraw/zinc/07/55/06/219075506.db2.gz DYFZCEBOGOBXBH-VSKVDJIOSA-N 1 0 329.400 1.773 50 30 EDEARO Cc1nc(C(=O)NCc2ccncc2O[C@H]2CC[NH2+]C2)ccc1C#N ZINC000685941076 539579784 /nfs/dbraw/zinc/57/97/84/539579784.db2.gz QAVSNELJPICIAE-HNNXBMFYSA-N 1 0 337.383 1.327 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000072271132 216094521 /nfs/dbraw/zinc/09/45/21/216094521.db2.gz JXACBEMJSYIGNC-UHFFFAOYSA-N 1 0 342.443 1.539 50 30 EDEARO N#Cc1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)ccc1Cl ZINC000072277710 216105119 /nfs/dbraw/zinc/10/51/19/216105119.db2.gz PWBRWFXPOMZISY-GFCCVEGCSA-N 1 0 325.821 1.680 50 30 EDEARO C=CCn1cc(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1 ZINC000072470406 216249203 /nfs/dbraw/zinc/24/92/03/216249203.db2.gz NLUGLKMHQXKTHG-ZWKOTPCHSA-N 1 0 346.475 1.655 50 30 EDEARO COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000091468583 218011117 /nfs/dbraw/zinc/01/11/17/218011117.db2.gz UBIXOACODKMJLT-SJORKVTESA-N 1 0 345.443 1.207 50 30 EDEARO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(C)(C)C#N)cc1)C1CC1 ZINC000096410738 218765553 /nfs/dbraw/zinc/76/55/53/218765553.db2.gz QIPBGWAYYMSJHL-INIZCTEOSA-N 1 0 342.443 1.883 50 30 EDEARO CC[NH+]=C(NCCn1cccc1)N[C@@H]1CCN(CC(F)(F)F)C1 ZINC000097229868 219000264 /nfs/dbraw/zinc/00/02/64/219000264.db2.gz ARIFZVLOASUEDF-CYBMUJFWSA-N 1 0 331.386 1.680 50 30 EDEARO CC[NH+]=C(NCCN1CCC(OC)CC1)NCc1cnc(C)s1 ZINC000097229802 219000381 /nfs/dbraw/zinc/00/03/81/219000381.db2.gz CBUULGDMHHFIIV-UHFFFAOYSA-N 1 0 339.509 1.617 50 30 EDEARO CN(C)C(=[NH+]Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1)N(C)C ZINC000170621543 258071394 /nfs/dbraw/zinc/07/13/94/258071394.db2.gz NMMOYHJWOAVETQ-INIZCTEOSA-N 1 0 332.448 1.575 50 30 EDEARO COc1cc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1 ZINC000012631368 441138182 /nfs/dbraw/zinc/13/81/82/441138182.db2.gz UZYSHUUQCZKCDH-UHFFFAOYSA-N 1 0 343.387 1.724 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCc2cccc(C(N)=O)c2)CC1 ZINC000071879873 441182180 /nfs/dbraw/zinc/18/21/80/441182180.db2.gz SIYFAZWKVUZVDM-UHFFFAOYSA-N 1 0 344.459 1.668 50 30 EDEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(OCC[NH+](C)C)CC1 ZINC000072280919 441219470 /nfs/dbraw/zinc/21/94/70/441219470.db2.gz OWLCEFUEMQLMTF-HNNXBMFYSA-N 1 0 344.459 1.928 50 30 EDEARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)NCCCc2[nH]nc(N)c2C#N)C1 ZINC000048333303 441294016 /nfs/dbraw/zinc/29/40/16/441294016.db2.gz FSCHXWIKPQKHBB-CHWSQXEVSA-N 1 0 347.467 1.073 50 30 EDEARO CC[NH+]=C(NCc1cccc(OCCN2CCOCC2)c1)NC1CC1 ZINC000075127824 441499259 /nfs/dbraw/zinc/49/92/59/441499259.db2.gz ZNGDPVYDYDELEM-UHFFFAOYSA-N 1 0 346.475 1.615 50 30 EDEARO CN1C(=O)N[C@](C)([C@@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)C1=O ZINC000089914275 441594399 /nfs/dbraw/zinc/59/43/99/441594399.db2.gz BTKTVSSNEURAAN-CRAIPNDOSA-N 1 0 326.400 1.711 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1F ZINC000036099723 441606709 /nfs/dbraw/zinc/60/67/09/441606709.db2.gz FPKXASXATOTSPX-INIZCTEOSA-N 1 0 327.371 1.814 50 30 EDEARO Cc1nc(CN2CCC[C@@H]([NH2+]CCOc3ccc(C#N)cc3)C2)no1 ZINC000069739686 442027030 /nfs/dbraw/zinc/02/70/30/442027030.db2.gz KIICESIENSQPDP-MRXNPFEDSA-N 1 0 341.415 1.883 50 30 EDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)C2CCOCC2)CC1 ZINC000097230689 442188325 /nfs/dbraw/zinc/18/83/25/442188325.db2.gz OJOMMXGPQQEJAP-NVXWUHKLSA-N 1 0 336.480 1.083 50 30 EDEARO C=CC[NH+]1CCC(NC(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)CC1 ZINC000190175450 443066874 /nfs/dbraw/zinc/06/68/74/443066874.db2.gz FYWRKWVHUXHJQW-JKSUJKDBSA-N 1 0 333.436 1.200 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N2C[C@@H](C)O[C@@]3(CCOC3)C2)CC1 ZINC000241693905 443208523 /nfs/dbraw/zinc/20/85/23/443208523.db2.gz QIRZUBKDSLBPIY-QAPCUYQASA-N 1 0 337.464 1.616 50 30 EDEARO CCOCC[N@@H+]1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C[C@@H]1CC ZINC000283880255 443754127 /nfs/dbraw/zinc/75/41/27/443754127.db2.gz VDZWIVARZKLUBV-AWEZNQCLSA-N 1 0 347.419 1.986 50 30 EDEARO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)cc2C)n1 ZINC000013858314 520904133 /nfs/dbraw/zinc/90/41/33/520904133.db2.gz OAXWOCKHSNOSEJ-UHFFFAOYSA-N 1 0 343.387 1.551 50 30 EDEARO COc1ccc(C(=O)C[n+]2cnn(CC(=O)c3ccccc3)c2)cc1 ZINC000001835414 523594657 /nfs/dbraw/zinc/59/46/57/523594657.db2.gz LQYGZFDWEKXUBW-UHFFFAOYSA-N 1 0 336.371 1.945 50 30 EDEARO C[NH+](C)[C@]1(CNC(=O)c2ccc(C#CC(C)(C)O)o2)CCSC1 ZINC000065381673 282274511 /nfs/dbraw/zinc/27/45/11/282274511.db2.gz ICEVZYXNJSYHPL-KRWDZBQOSA-N 1 0 336.457 1.569 50 30 EDEARO C[C@H](CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)[NH+](C)C ZINC000065447389 214912558 /nfs/dbraw/zinc/91/25/58/214912558.db2.gz VVYSCDCWISCFPW-GFCCVEGCSA-N 1 0 346.435 1.205 50 30 EDEARO C[NH+](C)CCN1C[C@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O ZINC000072424238 216213768 /nfs/dbraw/zinc/21/37/68/216213768.db2.gz LIOVGYTWCHKEGE-LJQANCHMSA-N 1 0 341.459 1.724 50 30 EDEARO C[NH+]=C(NCCS(C)(=O)=O)NCC1(c2ccccc2)CCCC1 ZINC000079349426 217212632 /nfs/dbraw/zinc/21/26/32/217212632.db2.gz DCFVJYTYZLNCLE-UHFFFAOYSA-N 1 0 337.489 1.708 50 30 EDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCN(Cc2nccn2C)CC1 ZINC000091770513 218063511 /nfs/dbraw/zinc/06/35/11/218063511.db2.gz YQHGAMMYXOZLDS-UHFFFAOYSA-N 1 0 327.436 1.151 50 30 EDEARO C=CCn1c(SCc2nncn2CC)nnc1C1CC[NH2+]CC1 ZINC000426361646 447424762 /nfs/dbraw/zinc/42/47/62/447424762.db2.gz DAXSYASFCRUREL-UHFFFAOYSA-N 1 0 333.465 1.835 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@H]2CCN(c3ccccc3)C2)CC1 ZINC000057169484 441094885 /nfs/dbraw/zinc/09/48/85/441094885.db2.gz KGMWUQIBQIMCGF-QGZVFWFLSA-N 1 0 325.456 1.974 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCNC(=O)C2CCCC2)CC1 ZINC000071879899 441182271 /nfs/dbraw/zinc/18/22/71/441182271.db2.gz IFSISPRHIOFQEH-UHFFFAOYSA-N 1 0 336.480 1.633 50 30 EDEARO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(C)CC3)CC2)o1 ZINC000031582822 441530459 /nfs/dbraw/zinc/53/04/59/441530459.db2.gz GFXFILLWQYCXBG-UHFFFAOYSA-N 1 0 331.420 1.235 50 30 EDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1F ZINC000036099725 441606188 /nfs/dbraw/zinc/60/61/88/441606188.db2.gz FPKXASXATOTSPX-MRXNPFEDSA-N 1 0 327.371 1.814 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CC[N@H+](C)[C@H](C)C2)CC1 ZINC000091589274 441715381 /nfs/dbraw/zinc/71/53/81/441715381.db2.gz MOWNVHRLPOTDLH-KURKYZTESA-N 1 0 349.523 1.093 50 30 EDEARO Cn1cc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)cc1C#N ZINC000077438624 441779132 /nfs/dbraw/zinc/77/91/32/441779132.db2.gz SOLMRPAOZKHQBP-GOSISDBHSA-N 1 0 330.432 1.094 50 30 EDEARO N#CCc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2Cn2cncn2)cc1 ZINC000069629452 441995959 /nfs/dbraw/zinc/99/59/59/441995959.db2.gz OZBBZYXSDQGPLF-IAGOWNOFSA-N 1 0 341.415 1.248 50 30 EDEARO [NH2+]=C(NCc1cc(COc2ccccc2F)on1)N1CCOCC1 ZINC000240756968 443204406 /nfs/dbraw/zinc/20/44/06/443204406.db2.gz HVRSGQKVOYJQJP-UHFFFAOYSA-N 1 0 334.351 1.540 50 30 EDEARO C=CCn1c(C[NH2+]C)nnc1SCc1nc(C(F)(F)F)no1 ZINC000426730389 447495951 /nfs/dbraw/zinc/49/59/51/447495951.db2.gz JIDPLBZSVNRHBI-UHFFFAOYSA-N 1 0 334.327 1.878 50 30 EDEARO C#CCOc1ccccc1C[N@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000095982412 527125606 /nfs/dbraw/zinc/12/56/06/527125606.db2.gz JSSLPVJCRUJVRT-GOSISDBHSA-N 1 0 342.439 1.769 50 30 EDEARO CN1CC[NH+](C[C@H]2CCCN(C(=O)c3ccccc3C#N)C2)CC1 ZINC000219308038 536415279 /nfs/dbraw/zinc/41/52/79/536415279.db2.gz RFDAJAAFGITLQL-MRXNPFEDSA-N 1 0 326.444 1.658 50 30 EDEARO N#Cc1ccc(CN2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cc1 ZINC000095380485 283143947 /nfs/dbraw/zinc/14/39/47/283143947.db2.gz UTXGMCCWUADLCR-QZTJIDSGSA-N 1 0 329.444 1.055 50 30 EDEARO C[N@@H+]1CCN(CC(=O)N(CCC#N)CCC#N)CC12CCCCC2 ZINC000328599947 258041184 /nfs/dbraw/zinc/04/11/84/258041184.db2.gz UUYNAXJLPSZLFO-UHFFFAOYSA-N 1 0 331.464 1.593 50 30 EDEARO N#Cc1nccnc1N1CCN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000055568678 132196349 /nfs/dbraw/zinc/19/63/49/132196349.db2.gz VFJRTKLUTXFPKM-FUHWJXTLSA-N 1 0 340.475 1.735 50 30 EDEARO C=CC[NH+](CC=C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C ZINC000023076645 275425749 /nfs/dbraw/zinc/42/57/49/275425749.db2.gz PYQIBAFQFLAMEL-OAHLLOKOSA-N 1 0 345.447 1.066 50 30 EDEARO Cc1nc(C(=O)N2CC[NH+](C[C@H](O)C(C)(C)C)CC2)ccc1C#N ZINC000070004237 441102528 /nfs/dbraw/zinc/10/25/28/441102528.db2.gz CDYHKGOQBFVJPR-INIZCTEOSA-N 1 0 330.432 1.427 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C#N)c2cccc(OC)c2OC)CC1 ZINC000071847783 441169192 /nfs/dbraw/zinc/16/91/92/441169192.db2.gz PCKJIMOZFNXQAQ-INIZCTEOSA-N 1 0 341.411 1.730 50 30 EDEARO NC(=O)COc1ccc(CCNC(=[NH2+])NCCc2cccs2)cc1 ZINC000072272445 441215889 /nfs/dbraw/zinc/21/58/89/441215889.db2.gz MWNQILXVBCXWPY-UHFFFAOYSA-N 1 0 346.456 1.302 50 30 EDEARO C=C(Br)CN1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105915114 441315722 /nfs/dbraw/zinc/31/57/22/441315722.db2.gz ZHQMZPVSQCKJTR-HNNXBMFYSA-N 1 0 346.313 1.622 50 30 EDEARO C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000107578777 441420245 /nfs/dbraw/zinc/42/02/45/441420245.db2.gz HFSGIFYLQKTVGD-ROUUACIJSA-N 1 0 345.418 1.834 50 30 EDEARO CCOCCC[NH+]=C(NCCOC)NCc1ccc(O)c(OC)c1 ZINC000075583054 441535905 /nfs/dbraw/zinc/53/59/05/441535905.db2.gz RRRAPXGSVUKZLS-UHFFFAOYSA-N 1 0 339.436 1.509 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1cccc(C)c1 ZINC000036098626 441606269 /nfs/dbraw/zinc/60/62/69/441606269.db2.gz JDTXAKWYEADNPX-FQEVSTJZSA-N 1 0 346.471 1.140 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)C[C@@H]1CCCO1 ZINC000036095288 441606424 /nfs/dbraw/zinc/60/64/24/441606424.db2.gz MALBRSASBPKMAU-HKUYNNGSSA-N 1 0 333.428 1.687 50 30 EDEARO C[N@H+](CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1CC1 ZINC000095955102 441959927 /nfs/dbraw/zinc/95/99/27/441959927.db2.gz MPDIXHBRLSPZJU-UHFFFAOYSA-N 1 0 327.432 1.380 50 30 EDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)c2ccncc2)CC1 ZINC000097370651 442191347 /nfs/dbraw/zinc/19/13/47/442191347.db2.gz JJOOQAJFTCLWOX-NVXWUHKLSA-N 1 0 329.448 1.425 50 30 EDEARO CC[NH+]=C(NCCc1ccco1)NC[C@@H]1CN2CCCC[C@@H]2CO1 ZINC000097377506 442192309 /nfs/dbraw/zinc/19/23/09/442192309.db2.gz QKQLANXMQLAIEB-NVXWUHKLSA-N 1 0 334.464 1.631 50 30 EDEARO CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1ccc(F)cc1C#N ZINC000133369130 442414473 /nfs/dbraw/zinc/41/44/73/442414473.db2.gz QACVNRVIRMBELX-CABCVRRESA-N 1 0 344.390 1.721 50 30 EDEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000248379486 442888323 /nfs/dbraw/zinc/88/83/23/442888323.db2.gz MZBOFRLZDYXZSZ-QRTARXTBSA-N 1 0 329.400 1.305 50 30 EDEARO C[C@@H]1CN(CCN(C)C(=O)NCc2ccc(C#N)cc2F)C[C@H](C)O1 ZINC000194955385 442972451 /nfs/dbraw/zinc/97/24/51/442972451.db2.gz WDJFCBMHYIONBD-OKILXGFUSA-N 1 0 348.422 1.948 50 30 EDEARO C#CC[N@+]1(C)[C@H]2C[C@H](O)[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2 ZINC000252460982 443023511 /nfs/dbraw/zinc/02/35/11/443023511.db2.gz JQICIHDXPAIITB-FBGLYXIBSA-N 1 0 344.431 1.050 50 30 EDEARO Cc1oc(C#N)cc1C(=O)NC[C@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1 ZINC000241634595 443208070 /nfs/dbraw/zinc/20/80/70/443208070.db2.gz PNRCYLOBXDIBRN-CVEARBPZSA-N 1 0 339.395 1.825 50 30 EDEARO Cc1nc(C(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)c(C)s1 ZINC000329168132 444490327 /nfs/dbraw/zinc/49/03/27/444490327.db2.gz IXZGEXSFIQVXGA-CYBMUJFWSA-N 1 0 336.461 1.760 50 30 EDEARO C=CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH2+]CC2)C1=O ZINC000067934945 215252484 /nfs/dbraw/zinc/25/24/84/215252484.db2.gz YSOXPHVSJNTZJX-GOSISDBHSA-N 1 0 331.391 1.844 50 30 EDEARO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cccs1 ZINC000023106577 212348798 /nfs/dbraw/zinc/34/87/98/212348798.db2.gz GBMRXBSMYAYNNJ-CQSZACIVSA-N 1 0 342.424 1.977 50 30 EDEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(S(=O)(=O)c1cccc(C#N)c1)C2 ZINC000091845474 218075138 /nfs/dbraw/zinc/07/51/38/218075138.db2.gz JLSSMCMZSOPVQL-HZPDHXFCSA-N 1 0 349.456 1.290 50 30 EDEARO COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C(C)=O)c1 ZINC000005975583 440976082 /nfs/dbraw/zinc/97/60/82/440976082.db2.gz YHBIBRNIQVUEMJ-UHFFFAOYSA-O 1 0 330.320 1.732 50 30 EDEARO CC(=O)N1CCC(C[NH+]2CCN(Cc3ccc(C#N)cc3)CC2)CC1 ZINC000058379486 441187265 /nfs/dbraw/zinc/18/72/65/441187265.db2.gz PJTSCYLNPCMAAB-UHFFFAOYSA-N 1 0 340.471 1.934 50 30 EDEARO CCC[C@@H]1C[N@H+](Cc2cc(C#N)n(C)c2C)C[C@H]1NS(C)(=O)=O ZINC000082136818 441337113 /nfs/dbraw/zinc/33/71/13/441337113.db2.gz JGBXQHOHYFJGPI-CZUORRHYSA-N 1 0 338.477 1.355 50 30 EDEARO 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CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@H]2C)CC1 ZINC000107058264 441399964 /nfs/dbraw/zinc/39/99/64/441399964.db2.gz KUIYCKLSAFGIFE-DNVCBOLYSA-N 1 0 326.444 1.543 50 30 EDEARO Cc1oc(NC(=O)CN2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)c(C#N)c1C ZINC000075129325 441499504 /nfs/dbraw/zinc/49/95/04/441499504.db2.gz VHFWTNGURPCYEN-VXGBXAGGSA-N 1 0 334.420 1.094 50 30 EDEARO C[NH+](C)CCCNC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1 ZINC000069896459 442069516 /nfs/dbraw/zinc/06/95/16/442069516.db2.gz MICCMDRGVIXDRF-UHFFFAOYSA-N 1 0 337.445 1.446 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N2CC[C@@](C(=O)OCC)(C(C)C)C2)CC1 ZINC000192942241 442700469 /nfs/dbraw/zinc/70/04/69/442700469.db2.gz JTQWCYGJASUVOA-IBGZPJMESA-N 1 0 334.460 1.769 50 30 EDEARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000249144427 442956889 /nfs/dbraw/zinc/95/68/89/442956889.db2.gz GCMBMSTWGMIHMT-CVEARBPZSA-N 1 0 326.400 1.582 50 30 EDEARO CCOC1CC(C[NH2+]Cc2cccc(C#N)c2)(N2CCOCC2)C1 ZINC000195459900 443021045 /nfs/dbraw/zinc/02/10/45/443021045.db2.gz SWWNGEGBCSYJDV-UHFFFAOYSA-N 1 0 329.444 1.918 50 30 EDEARO CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000241338654 443207104 /nfs/dbraw/zinc/20/71/04/443207104.db2.gz MCTFMOLRKFVCNN-PKOBYXMFSA-N 1 0 349.523 1.141 50 30 EDEARO C#CCNC(=O)[C@@H]1CC(=O)N(C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000034918925 518283669 /nfs/dbraw/zinc/28/36/69/518283669.db2.gz IJYZSDJRTASGGI-QGZVFWFLSA-N 1 0 339.439 1.249 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](C)[NH+]1CCCC1 ZINC000052641320 214138335 /nfs/dbraw/zinc/13/83/35/214138335.db2.gz AOACXUXLFQAVRX-GFCCVEGCSA-N 1 0 330.432 1.397 50 30 EDEARO C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H]1C[NH3+] ZINC000168977708 533697501 /nfs/dbraw/zinc/69/75/01/533697501.db2.gz HZPHQXZSRYXQJB-QMTHXVAHSA-N 1 0 327.837 1.960 50 30 EDEARO C=CCNC(=O)C[NH+]1CCC(C(=O)NCCc2cccs2)CC1 ZINC000058379799 441187307 /nfs/dbraw/zinc/18/73/07/441187307.db2.gz STLBMPWIUXWTNA-UHFFFAOYSA-N 1 0 335.473 1.421 50 30 EDEARO CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000024364569 441308646 /nfs/dbraw/zinc/30/86/46/441308646.db2.gz MMACZRWSAJMLPZ-INIZCTEOSA-N 1 0 332.400 1.573 50 30 EDEARO Cc1csc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C[C@H]2C)n1 ZINC000106840789 441377983 /nfs/dbraw/zinc/37/79/83/441377983.db2.gz KVDYZMFGJAOBDO-DYVFJYSZSA-N 1 0 347.488 1.771 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 ZINC000084714544 441415450 /nfs/dbraw/zinc/41/54/50/441415450.db2.gz YFIQMWSUQJIMRL-KXBFYZLASA-N 1 0 326.444 1.543 50 30 EDEARO C=CCCO[C@H](C)C(=O)NCc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000069416621 441929247 /nfs/dbraw/zinc/92/92/47/441929247.db2.gz IRWFAYOCYKYDEH-OAHLLOKOSA-N 1 0 347.459 1.575 50 30 EDEARO N#Cc1ccc(OC2CN(C(=O)NC[C@@H]3CC[N@@H+](C4CC4)C3)C2)cc1 ZINC000133442874 442418618 /nfs/dbraw/zinc/41/86/18/442418618.db2.gz ZKJHRISCIHUEHE-HNNXBMFYSA-N 1 0 340.427 1.815 50 30 EDEARO Cn1cc(CCNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)cn1 ZINC000195529971 443029127 /nfs/dbraw/zinc/02/91/27/443029127.db2.gz VLDFMKQWLYHUJE-UHFFFAOYSA-N 1 0 330.411 1.239 50 30 EDEARO C[N@@H+]1CCC[C@H](C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)C1 ZINC000225480727 443106665 /nfs/dbraw/zinc/10/66/65/443106665.db2.gz UNBNYQGAWHOQHM-KBPBESRZSA-N 1 0 329.404 1.060 50 30 EDEARO C[C@@H]1[C@H]([NH+]2CCCC2)CCN1C(=O)NCC1([S@@](C)=O)CCC1 ZINC000329533005 444618195 /nfs/dbraw/zinc/61/81/95/444618195.db2.gz XQMLWVIOZOUZPB-XDEPDNQISA-N 1 0 327.494 1.760 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccccc2Cl)CC1 ZINC000050030910 518267639 /nfs/dbraw/zinc/26/76/39/518267639.db2.gz AYIOIPFQDLFLER-UHFFFAOYSA-N 1 0 347.846 1.531 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCNc2cccc(F)c2C#N)CC1 ZINC000057172560 518268155 /nfs/dbraw/zinc/26/81/55/518268155.db2.gz PGLMLJRHLBPQIP-UHFFFAOYSA-N 1 0 328.391 1.571 50 30 EDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072163429 216051933 /nfs/dbraw/zinc/05/19/33/216051933.db2.gz OOOZRXMVGKNAJZ-LJQANCHMSA-N 1 0 340.427 1.346 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019789956 212067005 /nfs/dbraw/zinc/06/70/05/212067005.db2.gz HNOHZUIUIIXOSP-MRXNPFEDSA-N 1 0 331.416 1.599 50 30 EDEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(S(=O)(=O)NC)cc2)C1 ZINC000092081425 218117010 /nfs/dbraw/zinc/11/70/10/218117010.db2.gz CQKQSXWEQFQASU-KRWDZBQOSA-N 1 0 338.473 1.745 50 30 EDEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(S(=O)(=O)NC)cc2)C1 ZINC000092081423 218117318 /nfs/dbraw/zinc/11/73/18/218117318.db2.gz CQKQSXWEQFQASU-QGZVFWFLSA-N 1 0 338.473 1.745 50 30 EDEARO CC[NH+]=C(NCc1ncnn1C)N1CC[C@@H](c2ccc(OC)cc2)C1 ZINC000095410032 218346650 /nfs/dbraw/zinc/34/66/50/218346650.db2.gz QVCNBDSYWZHTKV-OAHLLOKOSA-N 1 0 342.447 1.779 50 30 EDEARO N#Cc1ccccc1OCC[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000071821734 441160044 /nfs/dbraw/zinc/16/00/44/441160044.db2.gz SCPJKYLFBLPHCL-UHFFFAOYSA-N 1 0 343.427 1.508 50 30 EDEARO COCC[NH+]1CCC(CNC(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 ZINC000089478572 441555716 /nfs/dbraw/zinc/55/57/16/441555716.db2.gz NCNIJZDMEAZZTK-HNNXBMFYSA-N 1 0 345.443 1.800 50 30 EDEARO C=CCc1c(C)[nH+]c(N)nc1NC[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000095386323 441917577 /nfs/dbraw/zinc/91/75/77/441917577.db2.gz YGBXCFFXTUDJKQ-LBPRGKRZSA-N 1 0 339.465 1.179 50 30 EDEARO CCOCCCNC(=[NH+]CCCOC)N(C)Cc1cnn(C)c1 ZINC000078813552 441975236 /nfs/dbraw/zinc/97/52/36/441975236.db2.gz SGNVQZLUOTUICR-UHFFFAOYSA-N 1 0 325.457 1.261 50 30 EDEARO COCC[NH+]=C(NCCN1CCOC[C@H]1C)NCc1ccccc1 ZINC000069617322 441990296 /nfs/dbraw/zinc/99/02/96/441990296.db2.gz QPEZHQWJCLHZEE-MRXNPFEDSA-N 1 0 334.464 1.089 50 30 EDEARO C=CC[NH+]1CCC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CC1 ZINC000069663549 442006323 /nfs/dbraw/zinc/00/63/23/442006323.db2.gz OMSXSCFBTXHQHA-UHFFFAOYSA-N 1 0 336.480 1.537 50 30 EDEARO Cc1nc(C)n(C[C@@H]2CCCC[N@@H+]2CCC(=O)N(CC#N)CC#N)n1 ZINC000069877283 442065729 /nfs/dbraw/zinc/06/57/29/442065729.db2.gz NCQTUPXBZBPVER-INIZCTEOSA-N 1 0 343.435 1.015 50 30 EDEARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097145174 442175960 /nfs/dbraw/zinc/17/59/60/442175960.db2.gz UPSWRWVEDACJGW-INIZCTEOSA-N 1 0 343.387 1.209 50 30 EDEARO CS(=O)(=O)NCC1CC[NH+](CCOc2ccc(C#N)cc2)CC1 ZINC000253417437 443062093 /nfs/dbraw/zinc/06/20/93/443062093.db2.gz MZNKZHBBIGDADK-UHFFFAOYSA-N 1 0 337.445 1.198 50 30 EDEARO C=CCNC(=O)[C@H]1CCC[N@H+](Cc2ccncc2)CCC(=O)NCC1 ZINC000257196226 443123333 /nfs/dbraw/zinc/12/33/33/443123333.db2.gz XVJVIHOUQGHKLS-KRWDZBQOSA-N 1 0 344.459 1.492 50 30 EDEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2C[NH3+])cc1C(F)(F)F ZINC000237980820 443191154 /nfs/dbraw/zinc/19/11/54/443191154.db2.gz UNLGASYTNHOXQX-JTQLQIEISA-N 1 0 333.335 1.689 50 30 EDEARO CN1CCC([NH+]2CCC(NC(=O)N3CCC[C@@H]3CCO)CC2)CC1 ZINC000330267091 444914663 /nfs/dbraw/zinc/91/46/63/444914663.db2.gz HXPFSEJIESYMEG-QGZVFWFLSA-N 1 0 338.496 1.306 50 30 EDEARO Cc1csc(CNC(NC[C@H](O)COCC2CC2)=[NH+]C2CC2)n1 ZINC000084268314 486255282 /nfs/dbraw/zinc/25/52/82/486255282.db2.gz QBTIZMWQBLNVPR-AWEZNQCLSA-N 1 0 338.477 1.437 50 30 EDEARO C[NH+]=C(NCc1nc(C)no1)N1CCN(c2cccc(C)c2C)CC1 ZINC000073593699 705676610 /nfs/dbraw/zinc/67/66/10/705676610.db2.gz IMVWWWLVBXAWKE-UHFFFAOYSA-N 1 0 342.447 1.892 50 30 EDEARO C[C@H]1CN(C(=O)c2ccc(C[NH+]=C(N(C)C)N(C)C)cc2)C[C@H](C)O1 ZINC000225547499 290768717 /nfs/dbraw/zinc/76/87/17/290768717.db2.gz ONMZHEXZPMYVPX-GJZGRUSLSA-N 1 0 346.475 1.915 50 30 EDEARO N#Cc1ncn(CC(=O)Nc2cccc(C[NH+]3CCSCC3)c2)n1 ZINC000069379993 215394717 /nfs/dbraw/zinc/39/47/17/215394717.db2.gz NZAIHLRQJPRMGC-UHFFFAOYSA-N 1 0 342.428 1.337 50 30 EDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020683331 212162184 /nfs/dbraw/zinc/16/21/84/212162184.db2.gz MOQJXBOHRAASOU-QGZVFWFLSA-N 1 0 332.444 1.607 50 30 EDEARO C=CCN1CC[C@@]2(CN(C(=O)C3CCOCC3)CC[N@H+]2C)CCC1=O ZINC000091643488 218036550 /nfs/dbraw/zinc/03/65/50/218036550.db2.gz OICYHLBYVCABNA-LJQANCHMSA-N 1 0 349.475 1.124 50 30 EDEARO N#Cc1cc(NC(=O)CC[N@H+]2CCSC[C@@H]2CO)ccc1Cl ZINC000095452672 218396318 /nfs/dbraw/zinc/39/63/18/218396318.db2.gz LNCYKTQLKSQAAP-ZDUSSCGKSA-N 1 0 339.848 1.950 50 30 EDEARO CCC[NH2+]C[C@@H](O)Cn1c2ccccc2n2c1c(C#N)c(C)cc2=O ZINC000002402507 440861981 /nfs/dbraw/zinc/86/19/81/440861981.db2.gz LURZHTZCTYJIIT-CQSZACIVSA-N 1 0 338.411 1.795 50 30 EDEARO C[NH+]=C(NCCCO[C@H](C)c1ccccc1)N1CCN(C(C)=O)CC1 ZINC000071804090 441158077 /nfs/dbraw/zinc/15/80/77/441158077.db2.gz MGLCGSXJMQEEIU-MRXNPFEDSA-N 1 0 346.475 1.894 50 30 EDEARO CN1CC[N@H+](C)C[C@@H]1Cn1ccnc1-c1ccc(C#CCCO)cc1 ZINC000107303920 441408690 /nfs/dbraw/zinc/40/86/90/441408690.db2.gz WOFSODUTFYWPPF-LJQANCHMSA-N 1 0 338.455 1.530 50 30 EDEARO O=C(Nc1nnc2ccccn21)c1ccc(C[N@H+]2CC[C@H](O)C2)cc1 ZINC000065456729 441436904 /nfs/dbraw/zinc/43/69/04/441436904.db2.gz IGTCVFFLFDMLNI-HNNXBMFYSA-N 1 0 337.383 1.932 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)CC1 ZINC000057137476 441790231 /nfs/dbraw/zinc/79/02/31/441790231.db2.gz QJGGSTUPRQNHKS-OAHLLOKOSA-N 1 0 337.427 1.790 50 30 EDEARO CC(C)(C#N)CCC[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1 ZINC000097094640 442166579 /nfs/dbraw/zinc/16/65/79/442166579.db2.gz GOBDYAHJCMZVAM-UHFFFAOYSA-N 1 0 327.494 1.511 50 30 EDEARO C[NH+]=C(NCc1ccco1)NCc1ccnc(O[C@@H]2CCOC2)c1 ZINC000253418364 443062710 /nfs/dbraw/zinc/06/27/10/443062710.db2.gz WGMQWCSFUGJVKV-OAHLLOKOSA-N 1 0 330.388 1.708 50 30 EDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cnc2ccccn2c1=O ZINC000084771189 486286349 /nfs/dbraw/zinc/28/63/49/486286349.db2.gz GTNAKKAWNGFDBW-CQSZACIVSA-N 1 0 327.384 1.585 50 30 EDEARO COCC[N@@H+]1CC[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)C1 ZINC000670453889 486537518 /nfs/dbraw/zinc/53/75/18/486537518.db2.gz CDYODCTZARBJBL-CQSZACIVSA-N 1 0 337.445 1.147 50 30 EDEARO C=C(C)C(=O)OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000032501382 518587990 /nfs/dbraw/zinc/58/79/90/518587990.db2.gz PXOYTVVOIRXJBS-MRXNPFEDSA-N 1 0 334.416 1.297 50 30 EDEARO Cc1cccc(S(=O)(=O)N2C[C@@]3(C)C[N@H+](C)C[C@@]3(C)C2)c1C#N ZINC000863983137 596739956 /nfs/dbraw/zinc/73/99/56/596739956.db2.gz CIPHWPFXWIXWMU-CALCHBBNSA-N 1 0 333.457 1.829 50 30 EDEARO C=CCn1cc(C[NH2+]C[C@H](c2ccccn2)N2CCOCC2)c(C)n1 ZINC000055324837 214306219 /nfs/dbraw/zinc/30/62/19/214306219.db2.gz XUPKNWKSCDDFOR-LJQANCHMSA-N 1 0 341.459 1.936 50 30 EDEARO Cc1noc([C@]23CN(Cc4ccncc4C#N)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685940694 539578839 /nfs/dbraw/zinc/57/88/39/539578839.db2.gz FSEJMURGIKLDHF-SJLPKXTDSA-N 1 0 338.415 1.350 50 30 EDEARO CC[C@H](C)NC(=[NH2+])NCCNC(=O)c1ccc(Br)cc1 ZINC000072280462 216107879 /nfs/dbraw/zinc/10/78/79/216107879.db2.gz INZLQJANJNEPOR-JTQLQIEISA-N 1 0 341.253 1.882 50 30 EDEARO CNC(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)=[NH+]C ZINC000195529795 240981562 /nfs/dbraw/zinc/98/15/62/240981562.db2.gz NFWUAVLJDRKVFW-AWEZNQCLSA-N 1 0 344.381 1.874 50 30 EDEARO CCC(=O)N1CC[C@H]([NH2+][C@@H](C(N)=O)c2ccc(C#N)cc2)[C@@H](CC)C1 ZINC000229829407 242207110 /nfs/dbraw/zinc/20/71/10/242207110.db2.gz GPBFYKGQTWPHKJ-QILLFSRXSA-N 1 0 342.443 1.711 50 30 EDEARO N#Cc1ccc(C[NH+]2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)cc1 ZINC000091829380 218072226 /nfs/dbraw/zinc/07/22/26/218072226.db2.gz QXSZRMLJBDELDZ-UHFFFAOYSA-N 1 0 340.427 1.248 50 30 EDEARO N#Cc1ccc(CN2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)cc1 ZINC000095362907 218295198 /nfs/dbraw/zinc/29/51/98/218295198.db2.gz UXIIAYKFHCFABE-WOJBJXKFSA-N 1 0 343.471 1.303 50 30 EDEARO CC[NH+]=C(NCc1csc(N(C)C)n1)N1CC[C@@H](COC)C1 ZINC000095965048 278169168 /nfs/dbraw/zinc/16/91/68/278169168.db2.gz XEMWEJANKVFUDI-GFCCVEGCSA-N 1 0 325.482 1.643 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1 ZINC000018038270 441246574 /nfs/dbraw/zinc/24/65/74/441246574.db2.gz ZURLNRFTIBCXEX-AWEZNQCLSA-N 1 0 338.791 1.206 50 30 EDEARO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 ZINC000107058147 441400160 /nfs/dbraw/zinc/40/01/60/441400160.db2.gz AAOBDRVPHBQHBX-AUUYWEPGSA-N 1 0 344.434 1.682 50 30 EDEARO CCc1nc2n(n1)C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)CC2 ZINC000069601047 441987156 /nfs/dbraw/zinc/98/71/56/441987156.db2.gz FTSMCJXRPHXSRH-GFCCVEGCSA-N 1 0 344.444 1.707 50 30 EDEARO N#Cc1cc(CN2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)ccc1F ZINC000097032376 442156960 /nfs/dbraw/zinc/15/69/60/442156960.db2.gz HSNYXGKAUQNIAV-QGZVFWFLSA-N 1 0 330.407 1.611 50 30 EDEARO C=CC[N@+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000247655549 442864148 /nfs/dbraw/zinc/86/41/48/442864148.db2.gz PCSQOABIHJXZMR-YNUHATHGSA-O 1 0 342.415 1.446 50 30 in-vivo EDEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)Cn2cccn2)c1)N(C)C ZINC000195529973 443028768 /nfs/dbraw/zinc/02/87/68/443028768.db2.gz DELXVHWDHOCZRC-UHFFFAOYSA-N 1 0 328.420 1.501 50 30 EDEARO C[NH+]=C(NCc1csc(N(C)C)n1)NCc1nc(C2CC2)no1 ZINC000195564399 443032488 /nfs/dbraw/zinc/03/24/88/443032488.db2.gz MWZPDYUDJBHUDG-UHFFFAOYSA-N 1 0 335.437 1.335 50 30 EDEARO N#Cc1cccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccncc3)C2)c1 ZINC000257187858 443119597 /nfs/dbraw/zinc/11/95/97/443119597.db2.gz CNYUNLNHYLRDBI-ZWKOTPCHSA-N 1 0 336.395 1.176 50 30 EDEARO C[C@@H](NC(NCc1nc(C2CC2)no1)=[NH+][C@H]1C[C@H]1C)[C@@H]1CCCO1 ZINC000252501350 526235502 /nfs/dbraw/zinc/23/55/02/526235502.db2.gz UETDCDLITJPIDY-RFHZTLPTSA-N 1 0 333.436 1.958 50 30 EDEARO C[NH+](C)CCN(Cc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000069352191 215387489 /nfs/dbraw/zinc/38/74/89/215387489.db2.gz SYGDCPAOYYDSEF-UHFFFAOYSA-N 1 0 344.440 1.706 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)c2ccc(OC(C)C)cc2)CC1 ZINC000072286653 216118527 /nfs/dbraw/zinc/11/85/27/216118527.db2.gz MWOLBCIIEVZKGO-LJQANCHMSA-N 1 0 344.455 1.969 50 30 EDEARO N#Cc1cccc(CNC(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)c1 ZINC000077347683 216877412 /nfs/dbraw/zinc/87/74/12/216877412.db2.gz VDILHHLJYIABKH-KRWDZBQOSA-N 1 0 342.443 1.858 50 30 EDEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)COC[C@@H]1CCCO1 ZINC000078680718 217101793 /nfs/dbraw/zinc/10/17/93/217101793.db2.gz NIDWZYCSCNDVMN-SFHVURJKSA-N 1 0 345.443 1.644 50 30 EDEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](C2CCOCC2)C3)cn1 ZINC000091650642 218039981 /nfs/dbraw/zinc/03/99/81/218039981.db2.gz SCDSSBOYZGLAPQ-KBXCAEBGSA-N 1 0 340.427 1.669 50 30 EDEARO CC[NH+]=C(NCCc1csc(C)n1)NCc1nnc2n1CCC2 ZINC000095350567 218284861 /nfs/dbraw/zinc/28/48/61/218284861.db2.gz CZPQBPMMDKDSFI-UHFFFAOYSA-N 1 0 333.465 1.287 50 30 EDEARO C=CCn1cc(C[NH2+]C[C@H](c2cccnc2)N2CCOCC2)c(C)n1 ZINC000055090094 258014786 /nfs/dbraw/zinc/01/47/86/258014786.db2.gz PAJFZMVIVDVDDS-LJQANCHMSA-N 1 0 341.459 1.936 50 30 EDEARO C=CCn1cc(C[NH2+]C[C@@H](c2cccnc2)N2CCOCC2)c(C)n1 ZINC000055090091 258014803 /nfs/dbraw/zinc/01/48/03/258014803.db2.gz PAJFZMVIVDVDDS-IBGZPJMESA-N 1 0 341.459 1.936 50 30 EDEARO C=CC[N@@+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000247655548 277892066 /nfs/dbraw/zinc/89/20/66/277892066.db2.gz PCSQOABIHJXZMR-JUHPOPGZSA-O 1 0 342.415 1.446 50 30 in-vitro EDEARO CC(C)OCCOC[C@@H](O)C[N@H+](C)CCOc1ccccc1C#N ZINC000069951844 441096059 /nfs/dbraw/zinc/09/60/59/441096059.db2.gz BLMDKFBUBQNIFZ-KRWDZBQOSA-N 1 0 336.432 1.671 50 30 EDEARO N#Cc1cccnc1NCCNC(=O)N[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000072270186 441214722 /nfs/dbraw/zinc/21/47/22/441214722.db2.gz BMRXLLYBKNVTHI-OAHLLOKOSA-N 1 0 342.447 1.681 50 30 EDEARO C[NH+]=C(NCCOc1cccc(OC)c1)NCCc1ccccn1 ZINC000072283450 441220333 /nfs/dbraw/zinc/22/03/33/441220333.db2.gz ILACRCDQAZVNAP-UHFFFAOYSA-N 1 0 328.416 1.877 50 30 EDEARO C[N@@H+]1CCC[C@H](C(=O)NCC#CCN2CCc3ccccc3C2)C1 ZINC000085470591 441443217 /nfs/dbraw/zinc/44/32/17/441443217.db2.gz KHQJHUKDNKOUTI-IBGZPJMESA-N 1 0 325.456 1.506 50 30 EDEARO N#Cc1ccc(NC(=O)N2CCCO[C@H](C[NH+]3CCCC3)C2)cn1 ZINC000095497205 441937144 /nfs/dbraw/zinc/93/71/44/441937144.db2.gz JWFCXBLERAVDAZ-MRXNPFEDSA-N 1 0 329.404 1.672 50 30 EDEARO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C[C@@H](O)[C@@H]2CCCO2)CC1 ZINC000079076607 442016799 /nfs/dbraw/zinc/01/67/99/442016799.db2.gz OXDVMTSAUGJMRX-SJORKVTESA-N 1 0 346.387 1.128 50 30 EDEARO N#Cc1ccsc1NC(=O)C[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000069928094 442078354 /nfs/dbraw/zinc/07/83/54/442078354.db2.gz NYEACZGUMHSSNS-CYBMUJFWSA-N 1 0 342.428 1.607 50 30 EDEARO COC(=O)[C@]12O[C@]13C[C@@H](c1ccc(C)cc1C)[N@H+](C)C[C@]3(C)OC2=O ZINC000252587528 443044500 /nfs/dbraw/zinc/04/45/00/443044500.db2.gz YXVJIMLLOWNOQQ-UDTPNQRGSA-N 1 0 345.395 1.676 50 30 EDEARO CC[N@@H+]1CCCC[C@@H]1CNc1ccc(C#N)cc1CS(N)(=O)=O ZINC000585092852 448673847 /nfs/dbraw/zinc/67/38/47/448673847.db2.gz QLEMTUNVFSGMTI-OAHLLOKOSA-N 1 0 336.461 1.633 50 30 EDEARO C=CCOc1ccccc1C(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC000585113870 448693540 /nfs/dbraw/zinc/69/35/40/448693540.db2.gz KQLVAUCOVBONPN-INIZCTEOSA-N 1 0 330.428 1.923 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)CC1 ZINC000057169483 518268314 /nfs/dbraw/zinc/26/83/14/518268314.db2.gz KGMWUQIBQIMCGF-KRWDZBQOSA-N 1 0 325.456 1.974 50 30 EDEARO CC[NH+]=C(NCCC(=O)N1CCOc2ccccc2C1)NC1CC1 ZINC000096456238 528804670 /nfs/dbraw/zinc/80/46/70/528804670.db2.gz WOTXMZZXVZIYCF-UHFFFAOYSA-N 1 0 330.432 1.515 50 30 EDEARO CC[C@H](CO)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000004044511 210107444 /nfs/dbraw/zinc/10/74/44/210107444.db2.gz NYMVCEGUDVJZHD-TVOSSHKKSA-N 1 0 337.460 1.872 50 30 EDEARO Cc1nc([C@@H]2CCC[N@H+](Cc3ccc(C#CCO)s3)C2)cc(=O)[nH]1 ZINC000215620751 241135183 /nfs/dbraw/zinc/13/51/83/241135183.db2.gz RZHINNPFGOYQLU-CQSZACIVSA-N 1 0 343.452 1.863 50 30 EDEARO COC[C@H]1CCC[N@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000092618661 218155172 /nfs/dbraw/zinc/15/51/72/218155172.db2.gz OYZIHKZXNWPGMY-DLBZAZTESA-N 1 0 336.480 1.037 50 30 EDEARO CC[NH+]1CCC(N(C)CCS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000095435863 218378672 /nfs/dbraw/zinc/37/86/72/218378672.db2.gz AHQIDWOVAAFKEK-UHFFFAOYSA-N 1 0 335.473 1.748 50 30 EDEARO N#Cc1cc(NC(=O)CC[N@H+]2CCSC[C@H]2CO)ccc1Cl ZINC000095452673 218396306 /nfs/dbraw/zinc/39/63/06/218396306.db2.gz LNCYKTQLKSQAAP-CYBMUJFWSA-N 1 0 339.848 1.950 50 30 EDEARO CN1C[C@]2(CCC[N@H+](Cc3cc(C#CCO)cs3)CC2)OC1=O ZINC000097527259 277207388 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C=CCn1cc(C[NH2+]CCn2[nH]c(=O)c3ccccc3c2=O)c(C)n1 ZINC000063832753 441356816 /nfs/dbraw/zinc/35/68/16/441356816.db2.gz MVMYUKMZPRKQSO-UHFFFAOYSA-N 1 0 339.399 1.583 50 30 EDEARO C=CCN1CC[C@@]2(CN(c3noc(C4CC4)n3)CC[N@H+]2C)CCC1=O ZINC000108408715 441452467 /nfs/dbraw/zinc/45/24/67/441452467.db2.gz FZUDZDMDPYEYIE-GOSISDBHSA-N 1 0 345.447 1.636 50 30 EDEARO CN(C)[C@H](C[NH2+]C[C@@H]1CNc2c(C#N)cnn2C1)c1cccs1 ZINC000065593683 441466660 /nfs/dbraw/zinc/46/66/60/441466660.db2.gz WTMDVUAHXIEDII-TZMCWYRMSA-N 1 0 330.461 1.750 50 30 EDEARO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)COc2ccccc2C#N)CC1 ZINC000089895917 441591558 /nfs/dbraw/zinc/59/15/58/441591558.db2.gz VBVVEFLFRPSMHO-HNNXBMFYSA-N 1 0 345.443 1.488 50 30 EDEARO C[NH+](C)C[C@H]1C[C@H](CO)CN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000091679595 441729097 /nfs/dbraw/zinc/72/90/97/441729097.db2.gz VAUIMBSWZROTGY-UXHICEINSA-N 1 0 344.499 1.801 50 30 EDEARO CN(C)C(=[NH2+])NCc1ccc(Br)cc1N1CCOCC1 ZINC000119555420 441940215 /nfs/dbraw/zinc/94/02/15/441940215.db2.gz 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ZINC000012421444 211374271 /nfs/dbraw/zinc/37/42/71/211374271.db2.gz RNDBEXZLKHMCHR-QUCCMNQESA-N 1 0 346.471 1.997 50 30 EDEARO C=CCN1CC[C@]2(CN(C(=O)C3CCOCC3)CC[N@H+]2C)CCC1=O ZINC000091643487 218036762 /nfs/dbraw/zinc/03/67/62/218036762.db2.gz OICYHLBYVCABNA-IBGZPJMESA-N 1 0 349.475 1.124 50 30 EDEARO COCCNC(=[NH2+])SCc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000007286380 441043848 /nfs/dbraw/zinc/04/38/48/441043848.db2.gz JDXBQYPDJGMWPX-UHFFFAOYSA-N 1 0 338.458 1.668 50 30 EDEARO N#Cc1c(NC(=O)C[N+]23CCN(CC2)CC3)sc2c1CCCC2 ZINC000007612946 441059388 /nfs/dbraw/zinc/05/93/88/441059388.db2.gz ZOQRNAZAYFMSCO-UHFFFAOYSA-O 1 0 331.465 1.583 50 30 EDEARO CCOCCCNC(NCCCN1CCOC1=O)=[NH+]CC(C)C ZINC000072283442 441220395 /nfs/dbraw/zinc/22/03/95/441220395.db2.gz OCQYAHFCLHYEQX-UHFFFAOYSA-N 1 0 328.457 1.447 50 30 EDEARO CN(CCC#N)C(=O)CC[NH+]1CCC(CC(=O)N2CCCC2)CC1 ZINC000089340308 441539345 /nfs/dbraw/zinc/53/93/45/441539345.db2.gz UUPNHOMGWKTOAE-UHFFFAOYSA-N 1 0 334.464 1.473 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N2C[C@H](C)O[C@]3(CCOC3)C2)CC1 ZINC000241693904 443207914 /nfs/dbraw/zinc/20/79/14/443207914.db2.gz QIRZUBKDSLBPIY-MAUKXSAKSA-N 1 0 337.464 1.616 50 30 EDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)CC2CCOCC2)CC1 ZINC000096490675 519788658 /nfs/dbraw/zinc/78/86/58/519788658.db2.gz KUHUNGSFCNMJFK-QGZVFWFLSA-N 1 0 336.480 1.037 50 30 EDEARO C[N+](C)(CCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 ZINC000000520758 525357148 /nfs/dbraw/zinc/35/71/48/525357148.db2.gz RVRNYYNIRYXSDP-UHFFFAOYSA-O 1 0 327.408 1.896 50 30 EDEARO CN(C)CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000020610250 282105678 /nfs/dbraw/zinc/10/56/78/282105678.db2.gz HSZUQBRKIIWDTG-GJWPJNNNSA-N 1 0 336.476 1.665 50 30 EDEARO N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[N@@H+](CCO)C2)CC1 ZINC000097772992 219055858 /nfs/dbraw/zinc/05/58/58/219055858.db2.gz VDKIBZWCMJEFKL-KRWDZBQOSA-N 1 0 341.455 1.775 50 30 EDEARO CS(=O)(=O)Nc1ccc(C(=[NH2+])NOC(=O)Nc2ccccc2)cc1 ZINC000004347325 210176749 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1 0 342.443 1.175 50 30 EDEARO C[NH+](C)C[C@]1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1 ZINC000534577632 270016129 /nfs/dbraw/zinc/01/61/29/270016129.db2.gz VEWUCVPILXHHSO-GOSISDBHSA-N 1 0 330.432 1.404 50 30 EDEARO C[NH+](C)C[C@@H]1COCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000216172148 273799790 /nfs/dbraw/zinc/79/97/90/273799790.db2.gz SGXDWDKVIFAXLO-AWEZNQCLSA-N 1 0 334.416 1.052 50 30 EDEARO CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)c1 ZINC000219438794 275863589 /nfs/dbraw/zinc/86/35/89/275863589.db2.gz MSJYUCAIBKFJSI-ROUUACIJSA-N 1 0 342.439 1.402 50 30 EDEARO COC[C@@H](C)NC(=[NH2+])NC[C@@H](c1ccccc1OC)N1CCCC1 ZINC000071847204 277244339 /nfs/dbraw/zinc/24/43/39/277244339.db2.gz JVBPHCWONDSTKE-ZBFHGGJFSA-N 1 0 334.464 1.771 50 30 EDEARO CC(C)[NH2+]C(c1ccc(NCCO)cc1)=c1ccc(=C(C#N)C#N)cc1 ZINC000003042502 440887974 /nfs/dbraw/zinc/88/79/74/440887974.db2.gz NKXJAGDDIBVUPE-UHFFFAOYSA-N 1 0 346.434 1.443 50 30 EDEARO Cc1cnn(CC[NH2+]CC(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000069951971 441095674 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N#Cc1c[nH]c(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2CO)c1 ZINC000096480861 442139826 /nfs/dbraw/zinc/13/98/26/442139826.db2.gz DXOYYPGYRCHZKX-SJLPKXTDSA-N 1 0 338.411 1.499 50 30 EDEARO CC[NH+]=C(NCc1cccs1)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000096484798 442140898 /nfs/dbraw/zinc/14/08/98/442140898.db2.gz DYSFSPPEMYBYNT-HNNXBMFYSA-N 1 0 336.505 1.868 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)CC2CCOCC2)CC1 ZINC000096490677 442142098 /nfs/dbraw/zinc/14/20/98/442142098.db2.gz KUHUNGSFCNMJFK-KRWDZBQOSA-N 1 0 336.480 1.037 50 30 EDEARO CC[NH+]=C(NCCn1cccc1)N[C@H]1CCN(CC(F)(F)F)C1 ZINC000097229869 442188602 /nfs/dbraw/zinc/18/86/02/442188602.db2.gz ARIFZVLOASUEDF-ZDUSSCGKSA-N 1 0 331.386 1.680 50 30 EDEARO [NH2+]=C(NCCOc1ccc(Br)cc1)N1CCOCC1 ZINC000097001352 442154226 /nfs/dbraw/zinc/15/42/26/442154226.db2.gz QTNCSWAWMHRNEJ-UHFFFAOYSA-N 1 0 328.210 1.475 50 30 EDEARO Cn1nccc1CNC(NCc1nc(C2CC2)no1)=[NH+]C1CCCC1 ZINC000195564420 443032794 /nfs/dbraw/zinc/03/27/94/443032794.db2.gz 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Cn1ncc2c1ncnc2N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000014280297 441181781 /nfs/dbraw/zinc/18/17/81/441181781.db2.gz MZZQYYACQCKMEC-UHFFFAOYSA-N 1 0 347.426 1.947 50 30 EDEARO CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000024364563 441308952 /nfs/dbraw/zinc/30/89/52/441308952.db2.gz MMACZRWSAJMLPZ-MRXNPFEDSA-N 1 0 332.400 1.573 50 30 EDEARO C=CCc1cc(CN2CCN3CCN(C)C(=O)[C@@H]3C2)cc(OC)c1O ZINC000106689240 441363994 /nfs/dbraw/zinc/36/39/94/441363994.db2.gz GELCQHIPCDZMGT-INIZCTEOSA-N 1 0 345.443 1.088 50 30 EDEARO Cc1nn(C[C@@H](O)C[N@@H+](C)Cc2ccccc2)c(=O)c(C#N)c1C ZINC000065591211 441465251 /nfs/dbraw/zinc/46/52/51/441465251.db2.gz AVEVMRIPYWYCSS-INIZCTEOSA-N 1 0 326.400 1.225 50 30 EDEARO C[NH+]=C(NCc1cccc(OCCN2CCOCC2)c1)NC1CC1 ZINC000075582790 441535654 /nfs/dbraw/zinc/53/56/54/441535654.db2.gz KDIWHPNZRFOIOX-UHFFFAOYSA-N 1 0 332.448 1.225 50 30 EDEARO N#Cc1c(F)cccc1N1CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1 ZINC000095973047 441966371 /nfs/dbraw/zinc/96/63/71/441966371.db2.gz 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ZINC000091645061 218039038 /nfs/dbraw/zinc/03/90/38/218039038.db2.gz ZKYWHCYRMNKYAP-IAGOWNOFSA-N 1 0 327.428 1.725 50 30 EDEARO COCC[N@H+](C)C[C@@H]1CN(c2cc(C)c(C#N)c(C)n2)C[C@@H]1CO ZINC000091725897 218054289 /nfs/dbraw/zinc/05/42/89/218054289.db2.gz FIJJNFINXRPXLK-HZPDHXFCSA-N 1 0 332.448 1.193 50 30 EDEARO CC(=O)NCCNC(N[C@H](C)[C@@H]1CCCO1)=[NH+]CCCOC(C)C ZINC000095397066 218329238 /nfs/dbraw/zinc/32/92/38/218329238.db2.gz UKEUYEPKTIDKTM-ZBFHGGJFSA-N 1 0 342.484 1.040 50 30 EDEARO Cc1nnc(NCc2ccc(N3CC[NH+](C)CC3)nc2)c(C#N)c1C ZINC000044907175 440906525 /nfs/dbraw/zinc/90/65/25/440906525.db2.gz GCPSPCDULZMEHR-UHFFFAOYSA-N 1 0 337.431 1.724 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@@H](C)Oc2ccc(OC)cc2)CC1 ZINC000080966343 441213151 /nfs/dbraw/zinc/21/31/51/441213151.db2.gz NGAFNJCVMMXYBT-OAHLLOKOSA-N 1 0 330.428 1.924 50 30 EDEARO CC[NH+]=C(NCc1cccc(COC)c1)N1CCN(C(C)=O)CC1 ZINC000075583195 441535263 /nfs/dbraw/zinc/53/52/63/441535263.db2.gz NPFYHVZCHDQQIM-UHFFFAOYSA-N 1 0 332.448 1.463 50 30 EDEARO N#Cc1ccccc1C[N@H+]1CCC[C@]2(CCC(=O)N(CCO)C2)C1 ZINC000077341951 441759757 /nfs/dbraw/zinc/75/97/57/441759757.db2.gz VHXXHTKDQAUGNC-IBGZPJMESA-N 1 0 327.428 1.755 50 30 EDEARO CN1CCO[C@H](CCNC(=O)c2cccc(C#CC(C)(C)O)c2)C1 ZINC000067726692 215195546 /nfs/dbraw/zinc/19/55/46/215195546.db2.gz UJNHLMPZQSGGIX-QGZVFWFLSA-N 1 0 330.428 1.260 50 30 EDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cc(OC)cc(OC)c1 ZINC000036095052 213063970 /nfs/dbraw/zinc/06/39/70/213063970.db2.gz VAQRQNUANKANQL-INIZCTEOSA-N 1 0 339.432 1.716 50 30 EDEARO N#Cc1cccnc1N1CCC[N@@H+](CCCN2CCCC2=O)CC1 ZINC000071824870 215854565 /nfs/dbraw/zinc/85/45/65/215854565.db2.gz MIGSROQWLSRWDP-UHFFFAOYSA-N 1 0 327.432 1.478 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccccc1F ZINC000019867910 212077500 /nfs/dbraw/zinc/07/75/00/212077500.db2.gz HRFUSODSJQONMI-INIZCTEOSA-N 1 0 347.390 1.015 50 30 EDEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1CCO ZINC000005006251 210358965 /nfs/dbraw/zinc/35/89/65/210358965.db2.gz XKLSXXXOSZMBIX-GOSISDBHSA-O 1 0 340.403 1.105 50 30 EDEARO C=CCNC(=[NH2+])SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000007286476 441043579 /nfs/dbraw/zinc/04/35/79/441043579.db2.gz VUHVPWZKWSSFHC-UHFFFAOYSA-N 1 0 334.401 1.674 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)CC1 ZINC000071879950 441182117 /nfs/dbraw/zinc/18/21/17/441182117.db2.gz IXTMWPKFRAAOKR-AWEZNQCLSA-N 1 0 348.413 1.963 50 30 EDEARO O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000100027654 441150751 /nfs/dbraw/zinc/15/07/51/441150751.db2.gz FTCBNFDTFOYQNE-UHFFFAOYSA-N 1 0 333.457 1.142 50 30 EDEARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)NCCCc2[nH]nc(N)c2C#N)C1 ZINC000048333301 441294435 /nfs/dbraw/zinc/29/44/35/441294435.db2.gz FSCHXWIKPQKHBB-BETUJISGSA-N 1 0 347.467 1.073 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000084005418 441381380 /nfs/dbraw/zinc/38/13/80/441381380.db2.gz QMUPAQFRZNOGIP-ZBEGNZNMSA-N 1 0 330.432 1.205 50 30 EDEARO CC(C)N1C(=O)N[C@]2(CC[N@H+](CCOc3ccccc3C#N)C2)C1=O ZINC000084597364 441408081 /nfs/dbraw/zinc/40/80/81/441408081.db2.gz HUJRYRULQSKWTN-SFHVURJKSA-N 1 0 342.399 1.342 50 30 EDEARO C[N@H+](CC#CCNS(=O)(=O)c1cccnc1)Cc1ccccc1 ZINC000085470660 441443828 /nfs/dbraw/zinc/44/38/28/441443828.db2.gz UMMHHEUMHDGWBP-UHFFFAOYSA-N 1 0 329.425 1.495 50 30 EDEARO CN(CCC#N)C(=O)C[NH+]1CCC(C(=O)NC2CCCCC2)CC1 ZINC000065964839 441496988 /nfs/dbraw/zinc/49/69/88/441496988.db2.gz BPQZOTBEKSGXSR-UHFFFAOYSA-N 1 0 334.464 1.519 50 30 EDEARO COC[C@H]1CCC[N@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 ZINC000092618662 441815336 /nfs/dbraw/zinc/81/53/36/441815336.db2.gz OYZIHKZXNWPGMY-IRXDYDNUSA-N 1 0 336.480 1.037 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N2CC[C@](C(=O)OCC)(C(C)C)C2)CC1 ZINC000192942224 442700336 /nfs/dbraw/zinc/70/03/36/442700336.db2.gz JTQWCYGJASUVOA-LJQANCHMSA-N 1 0 334.460 1.769 50 30 EDEARO C[NH+]=C(NCCN1CCOCC1)NC[C@H]1CCOc2ccccc21 ZINC000225455160 443105143 /nfs/dbraw/zinc/10/51/43/443105143.db2.gz LHJFOSLKTKFCKN-OAHLLOKOSA-N 1 0 332.448 1.050 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@@H]3OCCC[C@H]3C2)CC1 ZINC000242292502 443210088 /nfs/dbraw/zinc/21/00/88/443210088.db2.gz YMVQOJWZNQNWMH-BZSNNMDCSA-N 1 0 348.491 1.180 50 30 EDEARO CCOC(=O)[C@H]1CCC[N@H+](C[C@@H](O)COc2ccc(CC#N)cc2)C1 ZINC000025865964 521298253 /nfs/dbraw/zinc/29/82/53/521298253.db2.gz CMWIJCXELGWJAU-DLBZAZTESA-N 1 0 346.427 1.767 50 30 EDEARO COCCC[NH+]=C(NCCS(C)(=O)=O)N1CCc2ccccc21 ZINC000073029000 704803401 /nfs/dbraw/zinc/80/34/01/704803401.db2.gz ZUCWNQOYDKZATB-UHFFFAOYSA-N 1 0 339.461 1.076 50 30 EDEARO C#CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067692158 215188370 /nfs/dbraw/zinc/18/83/70/215188370.db2.gz QVQAKQZDOXFBBH-IBGZPJMESA-N 1 0 346.427 1.122 50 30 EDEARO C[C@@H](CNC(=O)NCc1cccc(C#N)c1)C[NH+]1CCN(C)CC1 ZINC000078951669 217156251 /nfs/dbraw/zinc/15/62/51/217156251.db2.gz NXNPWZJTOLQBMR-HNNXBMFYSA-N 1 0 329.448 1.241 50 30 EDEARO N#Cc1c(N)nc2c(c1-c1ccc(C#CCCO)cc1)C[C@H]([NH3+])CC2 ZINC000071721449 294863489 /nfs/dbraw/zinc/86/34/89/294863489.db2.gz OBVGUJVUHOFOJW-OAHLLOKOSA-N 1 0 332.407 1.752 50 30 EDEARO C[NH+](C)C[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CCOCC2 ZINC000097942785 441147274 /nfs/dbraw/zinc/14/72/74/441147274.db2.gz GRRNUCQITQDCPA-KRWDZBQOSA-N 1 0 327.428 1.989 50 30 EDEARO N#Cc1cccc(C[NH2+]C[C@@H](O)COc2ccc3c(c2)OCO3)c1 ZINC000063523672 441335536 /nfs/dbraw/zinc/33/55/36/441335536.db2.gz HAPUJBFDJIBONK-OAHLLOKOSA-N 1 0 326.352 1.816 50 30 EDEARO CN1CCN(C2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C1=O ZINC000075603988 441539357 /nfs/dbraw/zinc/53/93/57/441539357.db2.gz JKKAVZSOYYPYKZ-UHFFFAOYSA-N 1 0 328.416 1.769 50 30 EDEARO C=CCN1CC[C@@]2(CN(C(=O)CCSC)CC[N@@H+]2C)CCC1=O ZINC000091644918 441727207 /nfs/dbraw/zinc/72/72/07/441727207.db2.gz UZSQFKXIPSVFAN-QGZVFWFLSA-N 1 0 339.505 1.451 50 30 EDEARO C[C@@H]([NH2+]CCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1 ZINC000095988125 441972028 /nfs/dbraw/zinc/97/20/28/441972028.db2.gz HWILIWPHRIWEBD-CYBMUJFWSA-N 1 0 332.429 1.526 50 30 EDEARO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C[C@H](O)[C@@H]2CCCO2)CC1 ZINC000079076602 442016475 /nfs/dbraw/zinc/01/64/75/442016475.db2.gz OXDVMTSAUGJMRX-IRXDYDNUSA-N 1 0 346.387 1.128 50 30 EDEARO Cc1nnc2n1C[C@H]([NH2+][C@@H](C)C(=O)Nc1sccc1C#N)CC2 ZINC000097199450 442182139 /nfs/dbraw/zinc/18/21/39/442182139.db2.gz ZMMNFORVBAFOCR-JOYOIKCWSA-N 1 0 330.417 1.451 50 30 EDEARO N#Cc1ccc(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2CO)cc1 ZINC000253409454 443058313 /nfs/dbraw/zinc/05/83/13/443058313.db2.gz LWAHLOLLJUYNGS-RBUKOAKNSA-N 1 0 335.407 1.781 50 30 EDEARO CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C)C[C@H]1c1ccccc1 ZINC000242106319 443210265 /nfs/dbraw/zinc/21/02/65/443210265.db2.gz WIRVVYPFMWAPBO-WMZOPIPTSA-N 1 0 328.460 1.983 50 30 EDEARO N#Cc1ccc([N+](=O)[O-])c(N2CCC[C@@H](C[N@H+]3CC[C@H](O)C3)C2)c1 ZINC000585132617 448703113 /nfs/dbraw/zinc/70/31/13/448703113.db2.gz GOEIRRKBICASQB-GJZGRUSLSA-N 1 0 330.388 1.749 50 30 EDEARO Cc1[nH]c(CN2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105074 241363928 /nfs/dbraw/zinc/36/39/28/241363928.db2.gz FXHBUIUGNHZBDR-SFHVURJKSA-N 1 0 342.447 1.392 50 30 EDEARO C=CCc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000019790624 212068080 /nfs/dbraw/zinc/06/80/80/212068080.db2.gz OBKIMFUQTIYPID-QGZVFWFLSA-N 1 0 334.460 1.801 50 30 EDEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cnc(N3CCOCC3)nc2)C1 ZINC000091746608 218058159 /nfs/dbraw/zinc/05/81/59/218058159.db2.gz WOUOQTQRGCURHQ-GOSISDBHSA-N 1 0 332.448 1.464 50 30 EDEARO C=CC[N@@H+]1CC[C@H](CNC(=O)c2cccc(N3CCNC3=O)c2)C1 ZINC000097360169 219014509 /nfs/dbraw/zinc/01/45/09/219014509.db2.gz CASYCBJGYXPTKX-CQSZACIVSA-N 1 0 328.416 1.454 50 30 EDEARO OCC[NH+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000002266864 440860591 /nfs/dbraw/zinc/86/05/91/440860591.db2.gz YUWZIFHFZSPRPN-FQEVSTJZSA-N 1 0 331.456 1.745 50 30 EDEARO N#C[C@@H](c1ccccc1)N1CC[NH+](CCC(=O)N2CCOCC2)CC1 ZINC000080904525 441206574 /nfs/dbraw/zinc/20/65/74/441206574.db2.gz ZAUKIFKOHXFAFE-SFHVURJKSA-N 1 0 342.443 1.118 50 30 EDEARO C=C1C/C(=C\C)C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@]1(C)O)[C@@H]23 ZINC000063252047 441321016 /nfs/dbraw/zinc/32/10/16/441321016.db2.gz FCEVNJIUIMLVML-UXAATIMYSA-N 1 0 333.384 1.113 50 30 EDEARO N#Cc1ccccc1OCC(=O)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000048480821 441308451 /nfs/dbraw/zinc/30/84/51/441308451.db2.gz XEXNHSSKHHMUBK-UHFFFAOYSA-N 1 0 343.427 1.508 50 30 EDEARO C[C@@]1([C@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)NC(=O)NC1=O ZINC000076059191 441589358 /nfs/dbraw/zinc/58/93/58/441589358.db2.gz NLFWJSSTLXPCSE-KSSFIOAISA-N 1 0 342.399 1.247 50 30 EDEARO N#Cc1cccc(NC(=O)N2CC[N@H+](CC3CC3)[C@@H](CCO)C2)c1 ZINC000095520328 441946509 /nfs/dbraw/zinc/94/65/09/441946509.db2.gz CWMAVERDCDGRDN-KRWDZBQOSA-N 1 0 328.416 1.869 50 30 EDEARO CCCC[NH+]=C(NCCc1ccccn1)N1CCN(C(C)=O)CC1 ZINC000069617313 441990393 /nfs/dbraw/zinc/99/03/93/441990393.db2.gz JUOOWXGQJBEDFA-UHFFFAOYSA-N 1 0 331.464 1.534 50 30 EDEARO C[NH+](C)CCOc1ccccc1N1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000096414152 442118408 /nfs/dbraw/zinc/11/84/08/442118408.db2.gz PYFLWXVLEKWALK-UHFFFAOYSA-N 1 0 344.459 1.825 50 30 EDEARO [NH2+]=C(NCCC(=O)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000097212321 442187592 /nfs/dbraw/zinc/18/75/92/442187592.db2.gz RMTJCUIQUAETJY-UHFFFAOYSA-N 1 0 347.438 1.275 50 30 EDEARO [NH2+]=C(NC[C@H]1CC(=O)N(CCOC2CCCC2)C1)N1CCCCC1 ZINC000097235798 442189250 /nfs/dbraw/zinc/18/92/50/442189250.db2.gz WGZUEJAKGZDSAE-OAHLLOKOSA-N 1 0 336.480 1.595 50 30 EDEARO N#Cc1ccc(C(=O)NCc2ccccc2C[N@H+]2CC[C@@H](O)C2)nc1 ZINC000097237885 442190843 /nfs/dbraw/zinc/19/08/43/442190843.db2.gz CARYWAHGPMKMQL-QGZVFWFLSA-N 1 0 336.395 1.450 50 30 EDEARO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 ZINC000229828623 443131183 /nfs/dbraw/zinc/13/11/83/443131183.db2.gz YFIQMWSUQJIMRL-HNAYVOBHSA-N 1 0 326.444 1.543 50 30 EDEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000245280372 443219967 /nfs/dbraw/zinc/21/99/67/443219967.db2.gz OMGKUWGIVNOMLA-IEBWSBKVSA-N 1 0 333.428 1.687 50 30 EDEARO CC[N@@H+]1CC[C@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000155040135 527821029 /nfs/dbraw/zinc/82/10/29/527821029.db2.gz RXNNBFMHXIGUNA-PBHICJAKSA-N 1 0 342.443 1.477 50 30 EDEARO CC(C)[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020598897 212151604 /nfs/dbraw/zinc/15/16/04/212151604.db2.gz COIIFRBBUPMGIY-FQEVSTJZSA-N 1 0 330.472 1.698 50 30 EDEARO C[NH+]=C(NCCNC(=O)C1CC1)NC[C@@H](c1ccco1)N1CCCC1 ZINC000096404103 276842182 /nfs/dbraw/zinc/84/21/82/276842182.db2.gz OELISXWFKVFYPO-HNNXBMFYSA-N 1 0 347.463 1.108 50 30 EDEARO N#CC1(NC(=O)CN2CC[NH+](CCc3cccs3)CC2)CCCC1 ZINC000058157864 441154572 /nfs/dbraw/zinc/15/45/72/441154572.db2.gz LHXHPHQJUNNNDV-UHFFFAOYSA-N 1 0 346.500 1.861 50 30 EDEARO CCC[NH+]1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000013544900 441159822 /nfs/dbraw/zinc/15/98/22/441159822.db2.gz KTCNNLGVQXPGDT-UHFFFAOYSA-N 1 0 342.490 1.279 50 30 EDEARO C[NH+]=C(NCc1ccnc(C)n1)N1CCN(c2ccccn2)CC1 ZINC000073478746 441320134 /nfs/dbraw/zinc/32/01/34/441320134.db2.gz RZFQZSRBNICEDG-UHFFFAOYSA-N 1 0 325.420 1.078 50 30 EDEARO CC(C)[C@@H](C(=O)N1CCN(c2cccc(F)c2C#N)CC1)[NH+](C)C ZINC000106431211 441343522 /nfs/dbraw/zinc/34/35/22/441343522.db2.gz CBVNVTQBNGHTCM-KRWDZBQOSA-N 1 0 332.423 1.932 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000084005420 441381468 /nfs/dbraw/zinc/38/14/68/441381468.db2.gz QMUPAQFRZNOGIP-BZNIZROVSA-N 1 0 330.432 1.205 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)CC1 ZINC000057137475 441789804 /nfs/dbraw/zinc/78/98/04/441789804.db2.gz QJGGSTUPRQNHKS-HNNXBMFYSA-N 1 0 337.427 1.790 50 30 EDEARO C[C@H]([NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1)[C@H]1CN(C)CCO1 ZINC000097232487 442189608 /nfs/dbraw/zinc/18/96/08/442189608.db2.gz GLHKRLDTLSLWHX-KBXCAEBGSA-N 1 0 339.443 1.767 50 30 EDEARO CC[NH+]=C(NC[C@H]1CC(=O)N(CCc2ccccc2)C1)NC1CC1 ZINC000195546224 443031975 /nfs/dbraw/zinc/03/19/75/443031975.db2.gz NNYAUWCODYUUSZ-MRXNPFEDSA-N 1 0 328.460 1.795 50 30 EDEARO C=CCN1CC[C@H]([NH+]2CCC(CC[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)C1=O ZINC000225627582 443115507 /nfs/dbraw/zinc/11/55/07/443115507.db2.gz UWMXMDATIAGQML-SCTDSRPQSA-N 1 0 349.519 1.985 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@H]2Cn2cncn2)cc1 ZINC000257365026 443157984 /nfs/dbraw/zinc/15/79/84/443157984.db2.gz KAHMJELXVJBJPP-DLBZAZTESA-N 1 0 341.415 1.444 50 30 EDEARO N#Cc1cc(N2CCC[C@@H]2C[N@H+]2CCC[C@H]2CO)ccc1[N+](=O)[O-] ZINC000241367975 443207440 /nfs/dbraw/zinc/20/74/40/443207440.db2.gz MIXAQMWVQIIIMH-CVEARBPZSA-N 1 0 330.388 1.892 50 30 EDEARO Cc1cc(C#N)c(N2CCN([C@@H]3C[NH+]4CCC3CC4)CC2)nc1C ZINC000670436998 486512637 /nfs/dbraw/zinc/51/26/37/486512637.db2.gz UCIZACOXCKUUAR-GOSISDBHSA-N 1 0 325.460 1.786 50 30 EDEARO C=CCOC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104402 518983420 /nfs/dbraw/zinc/98/34/20/518983420.db2.gz UUEUWHOGXOQBGA-FQEVSTJZSA-N 1 0 348.487 1.693 50 30 EDEARO O=C(NCC#CC[NH+]1CCCC1)C1(c2ccccc2)CCOCC1 ZINC000075164651 202377440 /nfs/dbraw/zinc/37/74/40/202377440.db2.gz OBQBGJGGHXDIKP-UHFFFAOYSA-N 1 0 326.440 1.950 50 30 EDEARO Cc1[nH]c(CN2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105167 241365655 /nfs/dbraw/zinc/36/56/55/241365655.db2.gz FXHBUIUGNHZBDR-GOSISDBHSA-N 1 0 342.447 1.392 50 30 EDEARO N#Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]C2)cc1C(F)(F)F ZINC000237833533 242815811 /nfs/dbraw/zinc/81/58/11/242815811.db2.gz IMFFSYPJINJLEG-JTQLQIEISA-N 1 0 347.362 1.855 50 30 EDEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N3CCN(C)CC3)nn2CCC)C1 ZINC000019884760 212079404 /nfs/dbraw/zinc/07/94/04/212079404.db2.gz JEORONOQMDBHDP-HNNXBMFYSA-N 1 0 345.491 1.314 50 30 EDEARO Cc1cc(C)c(C#N)c(N2CCOC[C@](O)(C[NH+]3CCCC3)C2)n1 ZINC000077536191 203393580 /nfs/dbraw/zinc/39/35/80/203393580.db2.gz GQGXTGULXFNMHN-SFHVURJKSA-N 1 0 330.432 1.234 50 30 EDEARO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000237928030 139064086 /nfs/dbraw/zinc/06/40/86/139064086.db2.gz LRGNNDFMVUJOPD-JTQLQIEISA-N 1 0 330.207 1.042 50 30 EDEARO C[C@H]1CN([C@H](CNC(=[NH2+])N2CCOCC2)c2cccs2)CCO1 ZINC000252479556 278440048 /nfs/dbraw/zinc/44/00/48/278440048.db2.gz BHLRNYRLDRAJMP-UONOGXRCSA-N 1 0 338.477 1.157 50 30 EDEARO COc1ccc(N2CCN(C(=[NH2+])Nc3nc(C)cc(C)n3)CC2)cc1 ZINC000006275800 440985565 /nfs/dbraw/zinc/98/55/65/440985565.db2.gz IVICWFHCELNJGY-UHFFFAOYSA-N 1 0 340.431 1.870 50 30 EDEARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)N(C)C2(C#N)CCCCC2)C[C@@H]1C ZINC000071864270 441173783 /nfs/dbraw/zinc/17/37/83/441173783.db2.gz FMSDBWWSDIBCFD-JKSUJKDBSA-N 1 0 336.480 1.058 50 30 EDEARO CC(C)N(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C#N)cc1 ZINC000065314946 441417799 /nfs/dbraw/zinc/41/77/99/441417799.db2.gz NWQGLQPPXLSRAB-UHFFFAOYSA-N 1 0 328.416 1.231 50 30 EDEARO C[NH+]=C(NCc1ccccc1)NCc1cccnc1OCCOC ZINC000075583160 441535841 /nfs/dbraw/zinc/53/58/41/441535841.db2.gz UWOQXEUYVMPBDU-UHFFFAOYSA-N 1 0 328.416 1.972 50 30 EDEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069595988 441985674 /nfs/dbraw/zinc/98/56/74/441985674.db2.gz BJSLJBUSVVFEFO-CYBMUJFWSA-N 1 0 330.417 1.704 50 30 EDEARO N#CCCn1ncc2c1ncnc2N1CC[NH+](C2CCCC2)CC1 ZINC000097199998 442183755 /nfs/dbraw/zinc/18/37/55/442183755.db2.gz NUXCMOUFUAFLJM-UHFFFAOYSA-N 1 0 325.420 1.805 50 30 EDEARO C=C(C)COc1cccc(C(=O)NCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000055402115 214318454 /nfs/dbraw/zinc/31/84/54/214318454.db2.gz ZSMMCIZNXVQRRS-INIZCTEOSA-N 1 0 345.443 1.569 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019882027 202024799 /nfs/dbraw/zinc/02/47/99/202024799.db2.gz ISFDBCXWOCEZII-AWEZNQCLSA-N 1 0 333.344 1.441 50 30 EDEARO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)[C@H](C)C(C)C)CC2)o1 ZINC000030150665 202194033 /nfs/dbraw/zinc/19/40/33/202194033.db2.gz YYUWZQYNWXTIAU-CYBMUJFWSA-N 1 0 333.436 1.480 50 30 EDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)cc1C(F)(F)F ZINC000193350772 240124414 /nfs/dbraw/zinc/12/44/14/240124414.db2.gz UBFUNARABRQRPD-JTQLQIEISA-N 1 0 333.335 1.607 50 30 EDEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000020113967 212103114 /nfs/dbraw/zinc/10/31/14/212103114.db2.gz UVBXCDUMHJEYSC-VJGXWCDMSA-N 1 0 348.487 1.759 50 30 EDEARO OCC#Cc1csc(CN2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)c1 ZINC000019336562 212017480 /nfs/dbraw/zinc/01/74/80/212017480.db2.gz BOPALCWRLCMXOK-RTBURBONSA-N 1 0 348.512 1.903 50 30 EDEARO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000000389747 440818910 /nfs/dbraw/zinc/81/89/10/440818910.db2.gz UZHSEJADLWPNLE-GRGSLBFTSA-N 1 0 327.380 1.301 50 30 biogenic,fda EDEARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000069947799 441093969 /nfs/dbraw/zinc/09/39/69/441093969.db2.gz WWEQVPVLSLZAMH-HOTGVXAUSA-N 1 0 332.448 1.414 50 30 EDEARO N#CC1(NC(=O)C[NH2+]C[C@@H]2CCCN2c2cccnn2)CCCCC1 ZINC000071859853 441172022 /nfs/dbraw/zinc/17/20/22/441172022.db2.gz SLNFOGCAUZQSJX-HNNXBMFYSA-N 1 0 342.447 1.378 50 30 EDEARO [NH2+]=C(NC[C@@H](c1ccc(Cl)cc1)n1cccn1)N1CCOCC1 ZINC000081524969 441281422 /nfs/dbraw/zinc/28/14/22/441281422.db2.gz FISVWVJIOWVHPH-HNNXBMFYSA-N 1 0 333.823 1.773 50 30 EDEARO C[NH+]=C(NCCOC)NCC1(c2ccc3c(c2)OCO3)CCOCC1 ZINC000075583030 441535490 /nfs/dbraw/zinc/53/54/90/441535490.db2.gz PLKWCAUMVIUIHU-UHFFFAOYSA-N 1 0 349.431 1.275 50 30 EDEARO CCc1nc2n(n1)C[C@@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)CC2 ZINC000075603583 441539527 /nfs/dbraw/zinc/53/95/27/441539527.db2.gz CMNDLVZWRNBROL-GJZGRUSLSA-N 1 0 341.415 1.056 50 30 EDEARO N#Cc1ccc2nc(N3CCN(C(=O)C[NH+]4CCCC4)CC3)ccc2c1 ZINC000092895035 441837240 /nfs/dbraw/zinc/83/72/40/441837240.db2.gz WVTSOGSNVAKFLE-UHFFFAOYSA-N 1 0 349.438 1.851 50 30 EDEARO CN(CCCN1CC[NH+](C)CC1)C(=O)NCc1cc(C#N)ccc1F ZINC000095996580 441974633 /nfs/dbraw/zinc/97/46/33/441974633.db2.gz LWVLDFMKOXGOKL-UHFFFAOYSA-N 1 0 347.438 1.476 50 30 EDEARO C=CCO[C@@H](C)C(=O)Nc1ccccc1OCCN1CC[NH+](C)CC1 ZINC000069847658 442055958 /nfs/dbraw/zinc/05/59/58/442055958.db2.gz YJGNNGIWAAKAOL-INIZCTEOSA-N 1 0 347.459 1.842 50 30 EDEARO C[N@H+](CC(=O)NC1(C#N)CCCC1)[C@H]1CCCN(c2cccnn2)C1 ZINC000069921084 442074641 /nfs/dbraw/zinc/07/46/41/442074641.db2.gz HUXWGGXURKTNIR-HNNXBMFYSA-N 1 0 342.447 1.330 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2Cn2cccn2)cc1 ZINC000247651413 442864107 /nfs/dbraw/zinc/86/41/07/442864107.db2.gz NLAONORJMWYARJ-DLBZAZTESA-N 1 0 326.400 1.659 50 30 EDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cnc2ccccn2c1=O ZINC000084771191 486286169 /nfs/dbraw/zinc/28/61/69/486286169.db2.gz GTNAKKAWNGFDBW-AWEZNQCLSA-N 1 0 327.384 1.585 50 30 EDEARO COC1(OC)CCOC[C@H]1[NH2+]C1CCN(c2ccc(C#N)cc2)CC1 ZINC000685943522 539583064 /nfs/dbraw/zinc/58/30/64/539583064.db2.gz UBXCHFVAGWUTIE-GOSISDBHSA-N 1 0 345.443 1.895 50 30 EDEARO CCc1nnc2n1C[C@H]([NH2+][C@@H](C)C(=O)NC1(C#N)CCCCC1)CC2 ZINC000097199540 201382067 /nfs/dbraw/zinc/38/20/67/201382067.db2.gz KDOGZTQTIFPCSE-UONOGXRCSA-N 1 0 344.463 1.476 50 30 EDEARO Cc1[nH]c(C[NH+]2CCC(c3nnc(CN(C)C)n3C)CC2)cc1C#N ZINC000077503868 203392385 /nfs/dbraw/zinc/39/23/85/203392385.db2.gz USUKBEFLLVEGKM-UHFFFAOYSA-N 1 0 341.463 1.765 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N2CCC3(CC2)[C@@H](O)C[C@@H]3OCC)CC1 ZINC000095400727 218334945 /nfs/dbraw/zinc/33/49/45/218334945.db2.gz IBENUOFIZGOEGV-IRXDYDNUSA-N 1 0 334.460 1.110 50 30 EDEARO CCc1nn(C)c(Cl)c1-c1c(C#N)c(N)nc2c1C[C@@H]([NH3+])CC2 ZINC000071775825 288646681 /nfs/dbraw/zinc/64/66/81/288646681.db2.gz AAUPYQQFCJRYJD-QMMMGPOBSA-N 1 0 330.823 1.968 50 30 EDEARO N#Cc1cc2n(n1)CCCN(C[C@]1(O)CCC[N@@H+]3CCCC[C@@H]31)C2 ZINC000063882131 303186871 /nfs/dbraw/zinc/18/68/71/303186871.db2.gz BAYNXDKXOZJATG-QZTJIDSGSA-N 1 0 329.448 1.340 50 30 EDEARO CCOC(=O)C(C1=NC(=CC(=O)OC)C(=O)S1)[n+]1ccccc1 ZINC000006758013 441013211 /nfs/dbraw/zinc/01/32/11/441013211.db2.gz UNXBHNMXPNUFLN-UHFFFAOYSA-O 1 0 335.361 1.424 50 30 EDEARO CCCNC(=O)CN1CCC([NH2+]Cc2cc(C#N)n(C)c2C)CC1 ZINC000057994892 441147478 /nfs/dbraw/zinc/14/74/78/441147478.db2.gz SHDODXZGIZYXTA-UHFFFAOYSA-N 1 0 331.464 1.285 50 30 EDEARO [NH2+]=C(NC[C@@H](O)c1cccc(F)c1)N1CCN(c2nccs2)CC1 ZINC000071847259 441168716 /nfs/dbraw/zinc/16/87/16/441168716.db2.gz CQOBFLXCVATFDC-CQSZACIVSA-N 1 0 349.435 1.453 50 30 EDEARO COCCNC(=[NH2+])NCc1ccc(Oc2cccc(OC)c2)nc1 ZINC000058329455 441179753 /nfs/dbraw/zinc/17/97/53/441179753.db2.gz HHEATLGTPZROHS-UHFFFAOYSA-N 1 0 330.388 1.933 50 30 EDEARO C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC(OCC[NH+](C)C)CC1 ZINC000072280920 441219617 /nfs/dbraw/zinc/21/96/17/441219617.db2.gz OWLCEFUEMQLMTF-OAHLLOKOSA-N 1 0 344.459 1.928 50 30 EDEARO CC[C@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000084736451 441417609 /nfs/dbraw/zinc/41/76/09/441417609.db2.gz DPHQBRMFDBDLDR-DOMZBBRYSA-N 1 0 348.447 1.484 50 30 EDEARO C=CCN(CC=C)C(=O)C[NH+]1CCC(c2cc(=O)[nH]c(C)n2)CC1 ZINC000065470771 441440062 /nfs/dbraw/zinc/44/00/62/441440062.db2.gz NOFXVERDBUJBHW-UHFFFAOYSA-N 1 0 330.432 1.871 50 30 EDEARO C[N@H+](CC#CCNC(=O)CNC(=O)c1ccccc1)Cc1ccccc1 ZINC000085470600 441443715 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CC[NH+]=C(NCCc1ccc2c(c1)CCO2)NCCN1CCOCC1 ZINC000096445615 442133890 /nfs/dbraw/zinc/13/38/90/442133890.db2.gz KMKBNVQODKOANF-UHFFFAOYSA-N 1 0 346.475 1.051 50 30 EDEARO C[C@@H]([NH2+]C1CCN(CCS(C)(=O)=O)CC1)c1ccc(C#N)cc1 ZINC000097034522 442158283 /nfs/dbraw/zinc/15/82/83/442158283.db2.gz HLVQTCPHQQJMHI-CQSZACIVSA-N 1 0 335.473 1.718 50 30 EDEARO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)NC1(C#N)CCCC1 ZINC000252463357 443024349 /nfs/dbraw/zinc/02/43/49/443024349.db2.gz AWZVCUNCUJIMPZ-ZNMIVQPWSA-N 1 0 333.432 1.745 50 30 EDEARO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000253397722 443055418 /nfs/dbraw/zinc/05/54/18/443055418.db2.gz PXIBTKBHENJYGM-LSDHHAIUSA-N 1 0 328.482 1.273 50 30 EDEARO CCO[C@@H]1C[C@H](NC(=O)NCC[N@H+]2CC=CCC2)C12CCOCC2 ZINC000328589040 444388577 /nfs/dbraw/zinc/38/85/77/444388577.db2.gz YRPJSHWQFPVSOE-JKSUJKDBSA-N 1 0 337.464 1.726 50 30 EDEARO N#Cc1cccnc1NCCNC(NC[C@@H]1CCCO1)=[NH+]C1CC1 ZINC000072738871 701631607 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[NH2+]=C(NCc1nn(-c2ccccc2)c2c1CCC2)N1CCOCC1 ZINC000170621541 258071355 /nfs/dbraw/zinc/07/13/55/258071355.db2.gz BBPIAHGATHLTAG-UHFFFAOYSA-N 1 0 325.416 1.508 50 30 EDEARO Cc1c(C)n(CC[NH+]2CCN(c3ncccn3)CC2)c(N)c1C#N ZINC000044895198 440902936 /nfs/dbraw/zinc/90/29/36/440902936.db2.gz JZEVRALFRDQYBF-UHFFFAOYSA-N 1 0 325.420 1.171 50 30 EDEARO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(C)n2C)cc1OC ZINC000004784834 440928092 /nfs/dbraw/zinc/92/80/92/440928092.db2.gz DMYCIWPFQSQMNN-UHFFFAOYSA-N 1 0 331.372 1.757 50 30 EDEARO CC(C)c1ccc(N[C@@H]2CCCN(C(=O)CN3CC(=O)[O+]=N3)C2)cc1 ZINC000011821462 441124752 /nfs/dbraw/zinc/12/47/52/441124752.db2.gz XEBGNXGEPFDHDS-MRXNPFEDSA-O 1 0 345.423 1.894 50 30 EDEARO CN(C1CC[NH+](CCOc2cccc(C#N)c2)CC1)S(C)(=O)=O ZINC000058393745 441190317 /nfs/dbraw/zinc/19/03/17/441190317.db2.gz CBLMATPGHOKJHT-UHFFFAOYSA-N 1 0 337.445 1.293 50 30 EDEARO CC1=C2[C@H]3OC(=O)[C@H](CN4CC[NH+](C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000020111302 441262095 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1.785 50 30 EDEARO C=CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH2+]CC2)C1=O ZINC000067934946 441698086 /nfs/dbraw/zinc/69/80/86/441698086.db2.gz YSOXPHVSJNTZJX-SFHVURJKSA-N 1 0 331.391 1.844 50 30 EDEARO Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@@H](C)[NH+]1CCCC1 ZINC000042506952 441742705 /nfs/dbraw/zinc/74/27/05/441742705.db2.gz MGGYKLWHDHHKGL-CQSZACIVSA-N 1 0 331.464 1.947 50 30 EDEARO Cc1c(C[N@@H+]2CCC[C@@H](c3ccn(CCO)n3)C2)cc(C#N)n1C ZINC000426438836 447445194 /nfs/dbraw/zinc/44/51/94/447445194.db2.gz JSROXMQZLVCBPW-OAHLLOKOSA-N 1 0 327.432 1.774 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)cc1 ZINC000229476692 443127610 /nfs/dbraw/zinc/12/76/10/443127610.db2.gz ZWXVWNZTWKFXQZ-SJORKVTESA-N 1 0 341.415 1.302 50 30 EDEARO N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2Cn2cncn2)cc1 ZINC000257365357 443157990 /nfs/dbraw/zinc/15/79/90/443157990.db2.gz OZBBZYXSDQGPLF-IRXDYDNUSA-N 1 0 341.415 1.248 50 30 EDEARO C=CCN(Cc1ccccc1C)C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000055403563 518786093 /nfs/dbraw/zinc/78/60/93/518786093.db2.gz XJTCCSNAEXGVEK-UHFFFAOYSA-N 1 0 329.444 1.707 50 30 EDEARO O=S(=O)(NCC#CC[NH+]1CCCC1)c1cccc2cccnc21 ZINC000075164710 202377288 /nfs/dbraw/zinc/37/72/88/202377288.db2.gz QHSWUSVZTCYFKK-UHFFFAOYSA-N 1 0 329.425 1.612 50 30 EDEARO CC1CCN(C(=O)C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)CC1 ZINC000065502588 201156093 /nfs/dbraw/zinc/15/60/93/201156093.db2.gz KEARKEOHLLELAK-MRXNPFEDSA-N 1 0 341.459 1.946 50 30 EDEARO Cc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CC[NH3+])C2)n1 ZINC000072411818 203217818 /nfs/dbraw/zinc/21/78/18/203217818.db2.gz UOEZHFLLPXEZMO-GOEBONIOSA-N 1 0 327.432 1.346 50 30 EDEARO O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CC[NH2+]CC1 ZINC000019891678 212079495 /nfs/dbraw/zinc/07/94/95/212079495.db2.gz SGMXFQNCTRIYGN-OAHLLOKOSA-N 1 0 337.423 1.702 50 30 EDEARO C#CC1(OC[C@H](O)C[NH+]2CCC(C(=O)OCC)CC2)CCCCC1 ZINC000012419847 211374786 /nfs/dbraw/zinc/37/47/86/211374786.db2.gz WEQQCVMBILBNPT-QGZVFWFLSA-N 1 0 337.460 1.975 50 30 EDEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cncn1CCOC)CC2 ZINC000091808865 218069383 /nfs/dbraw/zinc/06/93/83/218069383.db2.gz QBQBEBMDZLGJPR-UHFFFAOYSA-N 1 0 346.475 1.920 50 30 EDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C(C)(CO)CO)[C@H]3C[C@H]12 ZINC000012661408 277812508 /nfs/dbraw/zinc/81/25/08/277812508.db2.gz ZPFGPEQHANNUMR-ORDFZIBCSA-N 1 0 337.460 1.634 50 30 EDEARO CNc1cc(N2CCC[C@H]2C[NH2+]Cc2cc(C#N)n(C)c2C)ncn1 ZINC000105904838 441315482 /nfs/dbraw/zinc/31/54/82/441315482.db2.gz IYHJXTFIUGCDKG-HNNXBMFYSA-N 1 0 339.447 1.796 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000084005412 441381175 /nfs/dbraw/zinc/38/11/75/441381175.db2.gz QMUPAQFRZNOGIP-MEDUHNTESA-N 1 0 330.432 1.205 50 30 EDEARO C#CCC[NH+]1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000065516515 441449515 /nfs/dbraw/zinc/44/95/15/441449515.db2.gz GREZLQUWWMXCDC-UHFFFAOYSA-N 1 0 332.411 1.961 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000036100312 441606325 /nfs/dbraw/zinc/60/63/25/441606325.db2.gz OMGKUWGIVNOMLA-PKOBYXMFSA-N 1 0 333.428 1.687 50 30 EDEARO O=C(NC[C@@H]1CCC[N@@H+](Cc2ccc(C#CCO)cc2)C1)C(F)F ZINC000067741803 441675505 /nfs/dbraw/zinc/67/55/05/441675505.db2.gz JSPQZKXWSRUHPY-INIZCTEOSA-N 1 0 336.382 1.624 50 30 EDEARO CC[NH+](CC)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097144782 442176202 /nfs/dbraw/zinc/17/62/02/442176202.db2.gz QRXBMOPAOVXABN-UHFFFAOYSA-N 1 0 345.403 1.457 50 30 EDEARO COC(=O)[C@]12O[C@]13C[C@@H](c1ccc(C)cc1C)[N@H+](C)C[C@@]3(C)OC2=O ZINC000169683143 442226575 /nfs/dbraw/zinc/22/65/75/442226575.db2.gz YXVJIMLLOWNOQQ-KLIQENQMSA-N 1 0 345.395 1.676 50 30 EDEARO C#CC[N@+]1(C)[C@H]2C[C@@H](O)[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2 ZINC000252460981 443023038 /nfs/dbraw/zinc/02/30/38/443023038.db2.gz JQICIHDXPAIITB-DBENCMRHSA-N 1 0 344.431 1.050 50 30 EDEARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C ZINC000190348881 443089235 /nfs/dbraw/zinc/08/92/35/443089235.db2.gz WMQVBBDIFWZKBD-HZPDHXFCSA-N 1 0 340.427 1.890 50 30 EDEARO C=CCN1CC[C@@H]([NH+]2CCC(CC[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)C1=O ZINC000225627609 443115438 /nfs/dbraw/zinc/11/54/38/443115438.db2.gz UWMXMDATIAGQML-ZIFCJYIRSA-N 1 0 349.519 1.985 50 30 EDEARO C=CCn1cc(C[NH2+]C[C@@H](c2ccncc2)N2CCOCC2)c(C)n1 ZINC000055200101 519279867 /nfs/dbraw/zinc/27/98/67/519279867.db2.gz KDLUGCHSDAIEAL-IBGZPJMESA-N 1 0 341.459 1.936 50 30 EDEARO C=CCNC(NCc1cccc(OC)c1)=[NH+]CCN1CCOCC1 ZINC000073373583 701751745 /nfs/dbraw/zinc/75/17/45/701751745.db2.gz FPTAWFUSMGQDGL-UHFFFAOYSA-N 1 0 332.448 1.249 50 30 EDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCN(Cc2ccccc2CO)CC1 ZINC000055405292 214320502 /nfs/dbraw/zinc/32/05/02/214320502.db2.gz QPMCDMSYMJAXMO-IBGZPJMESA-N 1 0 343.471 1.474 50 30 EDEARO C#CCN1CCC([NH2+][C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)CC1 ZINC000095422937 218365491 /nfs/dbraw/zinc/36/54/91/218365491.db2.gz LTTYGLMKHHQGSQ-CTNGQTDRSA-N 1 0 341.499 1.557 50 30 EDEARO N#Cc1ccc(NC(=O)N2CCC([NH+]3CCSCC3)CC2)cn1 ZINC000299792088 258097483 /nfs/dbraw/zinc/09/74/83/258097483.db2.gz FCMRMPIADMKCIN-UHFFFAOYSA-N 1 0 331.445 1.998 50 30 EDEARO C[NH+](C)C[C@@]1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1 ZINC000534577633 270016254 /nfs/dbraw/zinc/01/62/54/270016254.db2.gz VEWUCVPILXHHSO-SFHVURJKSA-N 1 0 330.432 1.404 50 30 EDEARO Cc1cccc(CNC(=[NH2+])N2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000104171000 441191194 /nfs/dbraw/zinc/19/11/94/441191194.db2.gz QJZFWVPRURZQMX-UHFFFAOYSA-N 1 0 333.436 1.757 50 30 EDEARO CN(C)C(=[NH+]CCCc1nn(-c2ccccc2)c(N)c1C#N)N(C)C ZINC000104182194 441191396 /nfs/dbraw/zinc/19/13/96/441191396.db2.gz WAMLQAPGOPSOKH-UHFFFAOYSA-N 1 0 339.447 1.738 50 30 EDEARO [NH2+]=C(NC[C@H]1CN(Cc2ccccc2)CCO1)N1CCSCC1 ZINC000072272403 441215722 /nfs/dbraw/zinc/21/57/22/441215722.db2.gz RRNGGEZWXOUIFJ-INIZCTEOSA-N 1 0 334.489 1.251 50 30 EDEARO N#Cc1c(NC(=O)CC[N@H+]2CC[C@@H](C(N)=O)C2)sc2c1CCC2 ZINC000052960939 441489948 /nfs/dbraw/zinc/48/99/48/441489948.db2.gz VZYMNZLYCFZUBB-SNVBAGLBSA-N 1 0 332.429 1.244 50 30 EDEARO CC[NH+]1CCN(c2ccc(C(=O)N[C@]3(C#N)CCSC3)cc2)CC1 ZINC000076082763 441594880 /nfs/dbraw/zinc/59/48/80/441594880.db2.gz XJUIGCDWZBDVOS-SFHVURJKSA-N 1 0 344.484 1.958 50 30 EDEARO CN(C(=O)c1cccc(CC#N)c1)[C@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000095395408 441920009 /nfs/dbraw/zinc/92/00/09/441920009.db2.gz UXPAGNBKXWEXPP-IBGZPJMESA-N 1 0 340.471 1.993 50 30 EDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)C2CCOCC2)CC1 ZINC000097230685 442188078 /nfs/dbraw/zinc/18/80/78/442188078.db2.gz OJOMMXGPQQEJAP-DOTOQJQBSA-N 1 0 336.480 1.083 50 30 EDEARO CN(C)C(=[NH+]CCNS(=O)(=O)c1ccc(Cl)s1)N(C)C ZINC000097229522 442188449 /nfs/dbraw/zinc/18/84/49/442188449.db2.gz YQJIHIHCGLKNHV-UHFFFAOYSA-N 1 0 338.886 1.159 50 30 EDEARO CNC(=O)C[NH+]1CCC(CN(C)c2nc3ccccn3c2C#N)CC1 ZINC000097082528 442163231 /nfs/dbraw/zinc/16/32/31/442163231.db2.gz AIJULCNNYQUJES-UHFFFAOYSA-N 1 0 340.431 1.100 50 30 EDEARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000170603774 442235301 /nfs/dbraw/zinc/23/53/01/442235301.db2.gz GCMBMSTWGMIHMT-HZPDHXFCSA-N 1 0 326.400 1.582 50 30 EDEARO C#CCOc1ccc(C[NH2+][C@H]2CCCC[C@@H]2NS(C)(=O)=O)cc1 ZINC000170606877 442235951 /nfs/dbraw/zinc/23/59/51/442235951.db2.gz CHLIDMZUPQRNOV-IRXDYDNUSA-N 1 0 336.457 1.649 50 30 EDEARO N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000252672211 443047022 /nfs/dbraw/zinc/04/70/22/443047022.db2.gz PONBLOROSVSBCJ-BJJXKVORSA-N 1 0 349.431 1.802 50 30 EDEARO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000019923052 202026626 /nfs/dbraw/zinc/02/66/26/202026626.db2.gz AGOLNRFYXBZKGM-INIZCTEOSA-N 1 0 348.399 1.550 50 30 EDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1cc(OC)cc(OC)c1 ZINC000036095053 213062618 /nfs/dbraw/zinc/06/26/18/213062618.db2.gz VAQRQNUANKANQL-MRXNPFEDSA-N 1 0 339.432 1.716 50 30 EDEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067742072 202307472 /nfs/dbraw/zinc/30/74/72/202307472.db2.gz DSURRICUGGCVIP-IBGZPJMESA-N 1 0 348.443 1.675 50 30 EDEARO C=C(C)C[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000072401068 216193851 /nfs/dbraw/zinc/19/38/51/216193851.db2.gz JJKHCFLTANMTIX-UHFFFAOYSA-N 1 0 345.443 1.980 50 30 EDEARO CCCC[NH+]=C(NCCOC)NCc1cccnc1OCCOC ZINC000069514292 203011601 /nfs/dbraw/zinc/01/16/01/203011601.db2.gz DDQCRUBQYJZTGV-UHFFFAOYSA-N 1 0 338.452 1.589 50 30 EDEARO Cc1nn(C[C@H](O)C[N@@H+]2CCc3ccccc3C2)c(=O)c(C#N)c1C ZINC000071825099 203120564 /nfs/dbraw/zinc/12/05/64/203120564.db2.gz NEXANCRCUGNCIU-QGZVFWFLSA-N 1 0 338.411 1.151 50 30 EDEARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)N(C)Cc2cc(C#N)ccc2F)c1 ZINC000071874981 203134997 /nfs/dbraw/zinc/13/49/97/203134997.db2.gz PGFXXZVUXYDAEC-CQSZACIVSA-N 1 0 343.406 1.839 50 30 EDEARO C[NH+](C)CCN1C[C@@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O ZINC000072424237 203221746 /nfs/dbraw/zinc/22/17/46/203221746.db2.gz LIOVGYTWCHKEGE-IBGZPJMESA-N 1 0 341.459 1.724 50 30 EDEARO CCc1ccc2c(CN3CCN(C(=O)CC#N)CC3)cc(=O)oc2c1 ZINC000328600573 258041732 /nfs/dbraw/zinc/04/17/32/258041732.db2.gz YSWKBXBVPXBZFC-UHFFFAOYSA-N 1 0 339.395 1.913 50 30 EDEARO Cc1nnc(NC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c(C#N)c1C ZINC000046479047 441110917 /nfs/dbraw/zinc/11/09/17/441110917.db2.gz ZIANVWSQYMOACE-KRWDZBQOSA-N 1 0 337.427 1.796 50 30 EDEARO COc1c(Br)cccc1CNC(=[NH2+])N1CCOCC1 ZINC000083977154 441378812 /nfs/dbraw/zinc/37/88/12/441378812.db2.gz MQBAWQJBJWABRJ-UHFFFAOYSA-N 1 0 328.210 1.605 50 30 EDEARO CC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)CC1 ZINC000029161550 441449048 /nfs/dbraw/zinc/44/90/48/441449048.db2.gz GOLZCVPGGMWVET-ZDUSSCGKSA-N 1 0 339.399 1.552 50 30 EDEARO C[N@@H+]1CCN(CCNC(=O)c2ccc(C#N)cn2)[C@@H](c2ccccc2)C1 ZINC000108076337 441435771 /nfs/dbraw/zinc/43/57/71/441435771.db2.gz UYPNCMOAESJCLQ-LJQANCHMSA-N 1 0 349.438 1.672 50 30 EDEARO CN(C(=O)C[N@@H+]1CCC[C@@H]1[C@@H]1COCC[C@H]1O)C1(C#N)CCCCC1 ZINC000407965560 447616533 /nfs/dbraw/zinc/61/65/33/447616533.db2.gz WBXRMQUFQCLBQG-GVDBMIGSSA-N 1 0 349.475 1.533 50 30 EDEARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)c2cccc(CC#N)c2)CC1 ZINC000069979472 215653866 /nfs/dbraw/zinc/65/38/66/215653866.db2.gz OWKGETIUORXXGT-QGZVFWFLSA-N 1 0 329.444 1.917 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)CC1 ZINC000072277305 216103868 /nfs/dbraw/zinc/10/38/68/216103868.db2.gz MRBLIGGUYXVHKW-IAGOWNOFSA-N 1 0 336.501 1.845 50 30 EDEARO CC[NH+](CC)CC(=O)N1CCN(c2nc3ccccn3c2C#N)CC1 ZINC000097082466 218943275 /nfs/dbraw/zinc/94/32/75/218943275.db2.gz CKXQOVCNGQYGEI-UHFFFAOYSA-N 1 0 340.431 1.196 50 30 EDEARO C#CCN1CCC(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CC1 ZINC000069595920 258006209 /nfs/dbraw/zinc/00/62/09/258006209.db2.gz JTUDIPOVYLQUFF-UHFFFAOYSA-N 1 0 330.409 1.728 50 30 EDEARO CN1c2ccccc2C(C)(C)C1=CC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000012565732 441136076 /nfs/dbraw/zinc/13/60/76/441136076.db2.gz OMYLTQWBACTLBB-WQRHYEAKSA-O 1 0 336.415 1.954 50 30 EDEARO [NH2+]=C(NC[C@H](O)c1cccc(F)c1)N1CCN(c2nccs2)CC1 ZINC000071847260 441168805 /nfs/dbraw/zinc/16/88/05/441168805.db2.gz CQOBFLXCVATFDC-AWEZNQCLSA-N 1 0 349.435 1.453 50 30 EDEARO CN(CCC#N)S(=O)(=O)N(CC[NH+](C)C)Cc1ccccc1F ZINC000048263727 441280714 /nfs/dbraw/zinc/28/07/14/441280714.db2.gz LQZDQLALGKCTPN-UHFFFAOYSA-N 1 0 342.440 1.280 50 30 EDEARO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@H]2C)CC1 ZINC000107354853 441411367 /nfs/dbraw/zinc/41/13/67/441411367.db2.gz YFIQMWSUQJIMRL-DNVCBOLYSA-N 1 0 326.444 1.543 50 30 EDEARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000076050100 441586967 /nfs/dbraw/zinc/58/69/67/441586967.db2.gz XZWMGUJIPNAABN-DLBZAZTESA-N 1 0 333.457 1.947 50 30 EDEARO N#Cc1cc(F)cc(C(=O)N2CCC[C@@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077519604 441796402 /nfs/dbraw/zinc/79/64/02/441796402.db2.gz VNFXQYACTMBXCQ-GOSISDBHSA-N 1 0 331.391 1.760 50 30 EDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)COc1ccc(C#N)cc1 ZINC000069419020 441931380 /nfs/dbraw/zinc/93/13/80/441931380.db2.gz WVYXVTHXMFUMSQ-KRWDZBQOSA-N 1 0 331.416 1.506 50 30 EDEARO COCC[NH+]=C(NCCN1CCOC[C@@H]1C)NCc1ccccc1 ZINC000069617325 441990018 /nfs/dbraw/zinc/99/00/18/441990018.db2.gz QPEZHQWJCLHZEE-INIZCTEOSA-N 1 0 334.464 1.089 50 30 EDEARO O=C(C#Cc1ccccc1)NCc1ccccc1C[N@H+]1CC[C@H](O)C1 ZINC000097081939 442163552 /nfs/dbraw/zinc/16/35/52/442163552.db2.gz GGJABCWJYCCZPS-FQEVSTJZSA-N 1 0 334.419 1.921 50 30 EDEARO CCn1cc(C#N)c(=O)n(CC[N@H+](C)Cc2ccc(F)cc2)c1=O ZINC000170595449 442233495 /nfs/dbraw/zinc/23/34/95/442233495.db2.gz WLLOSKOCPTUSBQ-UHFFFAOYSA-N 1 0 330.363 1.173 50 30 EDEARO CCC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000195564402 443033040 /nfs/dbraw/zinc/03/30/40/443033040.db2.gz FWQBBYMPZXUCRK-OAHLLOKOSA-N 1 0 346.479 1.973 50 30 EDEARO C#CCNC(=O)CC[N@@H+]1CC[C@@H](Oc2cccnc2N2CCCC2)C1 ZINC000296082612 444203385 /nfs/dbraw/zinc/20/33/85/444203385.db2.gz WANUMBVTACZPFZ-MRXNPFEDSA-N 1 0 342.443 1.274 50 30 EDEARO Cc1cccc(S(=O)(=O)N2C[C@]3(C)C[NH+](C)C[C@@]3(C)C2)c1C#N ZINC000863983139 596739885 /nfs/dbraw/zinc/73/98/85/596739885.db2.gz CIPHWPFXWIXWMU-IRXDYDNUSA-N 1 0 333.457 1.829 50 30 EDEARO N#Cc1ccc(OCC[N@H+]2CCCC[C@@H]2C(=O)N2CCOCC2)cc1 ZINC000066893659 215091149 /nfs/dbraw/zinc/09/11/49/215091149.db2.gz KNDONNMFOSYZRL-GOSISDBHSA-N 1 0 343.427 1.650 50 30 EDEARO OCCC#Cc1ccc(C[N@@H+]2CCC[C@H](CN3CCOCC3)C2)cc1 ZINC000215409301 241122858 /nfs/dbraw/zinc/12/28/58/241122858.db2.gz BWMSSSXVCUGZTP-OAQYLSRUSA-N 1 0 342.483 1.965 50 30 EDEARO COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000019882040 212078771 /nfs/dbraw/zinc/07/87/71/212078771.db2.gz BXYBRGVFQHVQQF-INIZCTEOSA-N 1 0 348.399 1.550 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019790133 212066736 /nfs/dbraw/zinc/06/67/36/212066736.db2.gz JWCPQSDWUQRUSN-CQSZACIVSA-N 1 0 333.344 1.441 50 30 EDEARO C[NH+](C)CCN(Cc1ccccc1)S(=O)(=O)c1cccnc1C#N ZINC000277048751 257988489 /nfs/dbraw/zinc/98/84/89/257988489.db2.gz QBXUPTBBDJPKKE-UHFFFAOYSA-N 1 0 344.440 1.706 50 30 EDEARO N#Cc1c(N)nc2c(c1-c1ccc(C#CCCO)cc1)C[C@@H]([NH3+])CC2 ZINC000071721448 274917996 /nfs/dbraw/zinc/91/79/96/274917996.db2.gz OBVGUJVUHOFOJW-HNNXBMFYSA-N 1 0 332.407 1.752 50 30 EDEARO CCCCOCCCNC(NCCNc1ncccc1C#N)=[NH+]C ZINC000072283479 441220059 /nfs/dbraw/zinc/22/00/59/441220059.db2.gz JDSURTHWQWAIMQ-UHFFFAOYSA-N 1 0 332.452 1.737 50 30 EDEARO C[NH+]=C(NCc1noc(C)n1)N[C@@H]1CCCN(c2cccc(F)c2)C1 ZINC000088960410 441525300 /nfs/dbraw/zinc/52/53/00/441525300.db2.gz FRKVHMBPBDYBMO-CQSZACIVSA-N 1 0 346.410 1.851 50 30 EDEARO C#CCNC(=O)C(=O)Nc1ccc(N2CCC(C[NH+](C)C)CC2)cc1 ZINC000076018642 441578710 /nfs/dbraw/zinc/57/87/10/441578710.db2.gz XWSLSAUXRXFSMU-UHFFFAOYSA-N 1 0 342.443 1.153 50 30 EDEARO CC(C)c1nc(CN(C)[C@@H]2CC[N@H+](CCn3cc(C#N)cn3)C2)no1 ZINC000076047416 441584893 /nfs/dbraw/zinc/58/48/93/441584893.db2.gz RCIHCXMNNIKDRI-OAHLLOKOSA-N 1 0 343.435 1.467 50 30 EDEARO COCC[N@H+](C)C[C@@H]1CN(c2nc(C(C)C)ccc2C#N)C[C@@H]1CO ZINC000091321655 441695629 /nfs/dbraw/zinc/69/56/29/441695629.db2.gz LKDYHLNFVLYSBV-IAGOWNOFSA-N 1 0 346.475 1.700 50 30 EDEARO C#CCN1CCCC[C@H]1C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000069264968 441912918 /nfs/dbraw/zinc/91/29/18/441912918.db2.gz ZESMXKMRBZATEI-IBGZPJMESA-N 1 0 343.471 1.731 50 30 EDEARO N#CC1(CS(=O)(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095944260 441955920 /nfs/dbraw/zinc/95/59/20/441955920.db2.gz YDGGCHOBOVONDB-MRXNPFEDSA-N 1 0 333.457 1.874 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2Cn2cccn2)cc1 ZINC000069921726 442075628 /nfs/dbraw/zinc/07/56/28/442075628.db2.gz NLAONORJMWYARJ-SJORKVTESA-N 1 0 326.400 1.659 50 30 EDEARO Cc1nnc2n1C[C@@H]([NH2+][C@@H](C)C(=O)Nc1sccc1C#N)CC2 ZINC000097199451 442182337 /nfs/dbraw/zinc/18/23/37/442182337.db2.gz ZMMNFORVBAFOCR-CABZTGNLSA-N 1 0 330.417 1.451 50 30 EDEARO CC[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1 ZINC000247965985 442875814 /nfs/dbraw/zinc/87/58/14/442875814.db2.gz GLMWTDQNUAZEIE-DLBZAZTESA-N 1 0 341.459 1.865 50 30 EDEARO CN(C(=O)C[N@@H+]1CCC[C@@H]1[C@H]1COCC[C@@H]1O)C1(C#N)CCCCC1 ZINC000407965564 447616647 /nfs/dbraw/zinc/61/66/47/447616647.db2.gz WBXRMQUFQCLBQG-ZACQAIPSSA-N 1 0 349.475 1.533 50 30 EDEARO C=CCN(C(=O)CC[NH+]1CCCCCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000055369502 518730470 /nfs/dbraw/zinc/73/04/70/518730470.db2.gz JKQGKFBQBOPHMB-INIZCTEOSA-N 1 0 342.505 1.844 50 30 EDEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2OC)cc1 ZINC000018285227 523365948 /nfs/dbraw/zinc/36/59/48/523365948.db2.gz OVFHTWKRLNDDGE-UHFFFAOYSA-N 1 0 330.340 1.946 50 30 EDEARO C#CCOc1ccccc1C[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000095982411 527126172 /nfs/dbraw/zinc/12/61/72/527126172.db2.gz JSSLPVJCRUJVRT-SFHVURJKSA-N 1 0 342.439 1.769 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019882062 212079618 /nfs/dbraw/zinc/07/96/18/212079618.db2.gz VXZWRHYINGXEBW-CQSZACIVSA-N 1 0 333.344 1.441 50 30 EDEARO C=CCN1CC[C@]2(CN(c3cccc(C#N)n3)CC[N@H+]2C)CCC1=O ZINC000091830067 218072420 /nfs/dbraw/zinc/07/24/20/218072420.db2.gz WOZSJHJJGJAXTL-IBGZPJMESA-N 1 0 339.443 1.642 50 30 EDEARO CCN(CC)C(=O)CN1CCC(NC(=O)c2nc(C)oc2C)CC1 ZINC000328599046 258041698 /nfs/dbraw/zinc/04/16/98/258041698.db2.gz PYHHXRNHHFXQJQ-UHFFFAOYSA-N 1 0 336.436 1.929 50 30 EDEARO [NH2+]=C(NCCCc1nc2ccccc2[nH]1)NCCCN1CCOCC1 ZINC000071847241 441168567 /nfs/dbraw/zinc/16/85/67/441168567.db2.gz VLLVBXBWUZVVHT-UHFFFAOYSA-N 1 0 344.463 1.122 50 30 EDEARO COc1c([C@H]2CCC[N@@H+]2CCC(=O)N(CC#N)CC#N)c(C)nn1C ZINC000072253798 441209811 /nfs/dbraw/zinc/20/98/11/441209811.db2.gz KJAXNJJLGHYODM-CQSZACIVSA-N 1 0 344.419 1.140 50 30 EDEARO N#Cc1cccnc1N1CC[NH+]([C@@H]2CCOC3(CCOCC3)C2)CC1 ZINC000082086543 441329369 /nfs/dbraw/zinc/32/93/69/441329369.db2.gz VXNMDMFVCBEMLM-QGZVFWFLSA-N 1 0 342.443 1.803 50 30 EDEARO C=C(Br)CN1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105915112 441315851 /nfs/dbraw/zinc/31/58/51/441315851.db2.gz ZHQMZPVSQCKJTR-OAHLLOKOSA-N 1 0 346.313 1.622 50 30 EDEARO CC[C@H](CO)[NH+]1CCN([C@H]2CCN(c3sccc3C#N)C2=O)CC1 ZINC000083214151 441355005 /nfs/dbraw/zinc/35/50/05/441355005.db2.gz WJLXICVXCRWMIB-CABCVRRESA-N 1 0 348.472 1.114 50 30 EDEARO C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCC[N@H+](C)CC2)nc1 ZINC000065604623 441468193 /nfs/dbraw/zinc/46/81/93/441468193.db2.gz KUHQHOJMIRBONA-OAHLLOKOSA-N 1 0 344.463 1.525 50 30 EDEARO C[NH+](C)CC#CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000075164363 441506234 /nfs/dbraw/zinc/50/62/34/441506234.db2.gz VSWCLURECNBWNU-UHFFFAOYSA-N 1 0 331.235 1.292 50 30 EDEARO CCc1nc2n(n1)C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)CC2 ZINC000069601051 441986349 /nfs/dbraw/zinc/98/63/49/441986349.db2.gz FTSMCJXRPHXSRH-LBPRGKRZSA-N 1 0 344.444 1.707 50 30 EDEARO CC(C)(C)NC(=O)C[NH+]1CCC(CNc2nccnc2C#N)CC1 ZINC000096456750 442137759 /nfs/dbraw/zinc/13/77/59/442137759.db2.gz WYDKECMULNHHHM-UHFFFAOYSA-N 1 0 330.436 1.387 50 30 EDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(-n3cc(CO)nn3)cc2)CC1 ZINC000156667660 442507222 /nfs/dbraw/zinc/50/72/22/442507222.db2.gz MDLQASYXOPDIDC-UHFFFAOYSA-N 1 0 339.399 1.043 50 30 EDEARO CC(C)(C)CNC(=O)C(C)(C)[NH2+]C[C@H](O)COc1ccccc1C#N ZINC000585118050 448697023 /nfs/dbraw/zinc/69/70/23/448697023.db2.gz WSNZYHPKGOBRHS-HNNXBMFYSA-N 1 0 347.459 1.828 50 30 EDEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(OC)cc2OC)n1 ZINC000020101070 521342919 /nfs/dbraw/zinc/34/29/19/521342919.db2.gz ODRHMEWAXQAAIU-UHFFFAOYSA-N 1 0 331.376 1.798 50 30 EDEARO CC[NH+]=C(NCc1nncn1C)NC[C@H](C)c1ccc(F)c(F)c1 ZINC000096450235 528829959 /nfs/dbraw/zinc/82/99/59/528829959.db2.gz JOBLJAAXAMHQCO-NSHDSACASA-N 1 0 336.390 1.952 50 30 EDEARO CC[N@@H+]1CCC[C@@H]1CNC(NCc1cccnc1OCCOC)=[NH+]C ZINC000073664951 708020662 /nfs/dbraw/zinc/02/06/62/708020662.db2.gz FVTFHDIXSAQIMK-MRXNPFEDSA-N 1 0 349.479 1.256 50 30 EDEARO Cc1noc([C@]23CN(c4ncc(C#N)cc4F)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685940436 539577305 /nfs/dbraw/zinc/57/73/05/539577305.db2.gz LTJGLNDQAAITEN-CXAGYDPISA-N 1 0 342.378 1.494 50 30 EDEARO C[NH2+]CCN1C(=O)CC[C@H]2CN(c3nc(C)ccc3C#N)CC[C@H]21 ZINC000072424417 216214238 /nfs/dbraw/zinc/21/42/38/216214238.db2.gz XYGBKGATQGVMSX-JKSUJKDBSA-N 1 0 327.432 1.298 50 30 EDEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020707466 212161605 /nfs/dbraw/zinc/16/16/05/212161605.db2.gz HVOBPXXGLKITNG-INIZCTEOSA-N 1 0 342.361 1.838 50 30 EDEARO Cc1nc(CCNC(NCCN2CCOCC2)=[NH+]C2CC2)cs1 ZINC000095397046 218328928 /nfs/dbraw/zinc/32/89/28/218328928.db2.gz GINMDQDSKNQQDA-UHFFFAOYSA-N 1 0 337.493 1.024 50 30 EDEARO CC(C)[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000036385716 258003436 /nfs/dbraw/zinc/00/34/36/258003436.db2.gz COIIFRBBUPMGIY-HXUWFJFHSA-N 1 0 330.472 1.698 50 30 EDEARO CC[C@H](CO)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004074103 440910745 /nfs/dbraw/zinc/91/07/45/440910745.db2.gz HJEYFUGZUBXHKS-XBZJWKGHSA-N 1 0 337.460 1.874 50 30 EDEARO Cn1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc1=O ZINC000047010246 441148034 /nfs/dbraw/zinc/14/80/34/441148034.db2.gz MNRWVZPWRFTTLV-UHFFFAOYSA-N 1 0 338.411 1.461 50 30 EDEARO CCCCOc1ncccc1CNC(NCCN1CCOCC1)=[NH+]C ZINC000071847258 441168502 /nfs/dbraw/zinc/16/85/02/441168502.db2.gz NHIIGZHWGQEYKO-UHFFFAOYSA-N 1 0 349.479 1.258 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CC1 ZINC000071879948 441182336 /nfs/dbraw/zinc/18/23/36/441182336.db2.gz IXTMWPKFRAAOKR-CQSZACIVSA-N 1 0 348.413 1.963 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](CCCO)[C@@H]1CCc2ccccc21 ZINC000071907414 441191532 /nfs/dbraw/zinc/19/15/32/441191532.db2.gz MSPUCUZXVHRLBN-MRXNPFEDSA-N 1 0 331.416 1.370 50 30 EDEARO N#CCc1ccc(OCC(=O)N2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)cc1 ZINC000072269634 441213329 /nfs/dbraw/zinc/21/33/29/441213329.db2.gz QOEDBHDSEWPHOW-MSOLQXFVSA-N 1 0 343.427 1.189 50 30 EDEARO CCOCCC[NH+]=C(NCc1ccc(OC)cc1)NC[C@@H](O)C1CC1 ZINC000072301903 441227860 /nfs/dbraw/zinc/22/78/60/441227860.db2.gz XFTJOINUSZXMDY-GOSISDBHSA-N 1 0 349.475 1.928 50 30 EDEARO C[NH+]=C(NCc1ccco1)NC[C@H](c1ccc(C)o1)N1CCOCC1 ZINC000084195139 441385076 /nfs/dbraw/zinc/38/50/76/441385076.db2.gz SRXVXYLRBSCRFH-MRXNPFEDSA-N 1 0 346.431 1.920 50 30 EDEARO CN1C(=O)N[C@@](C)([C@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)C1=O ZINC000089914276 441594451 /nfs/dbraw/zinc/59/44/51/441594451.db2.gz BTKTVSSNEURAAN-YJBOKZPZSA-N 1 0 326.400 1.711 50 30 EDEARO C=CCOC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccccc1 ZINC000036096721 441606625 /nfs/dbraw/zinc/60/66/25/441606625.db2.gz ITMNYHCKJULWRC-IBGZPJMESA-N 1 0 334.460 1.384 50 30 EDEARO C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH2+][C@H]1CCc2ncnn2C1 ZINC000069567517 441976405 /nfs/dbraw/zinc/97/64/05/441976405.db2.gz YOGKWYVBOZGZCL-KBPBESRZSA-N 1 0 345.472 1.847 50 30 EDEARO CCc1cc(C#N)ccc1NC(=O)NCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000095502785 441939768 /nfs/dbraw/zinc/93/97/68/441939768.db2.gz WSWBRKYMIWSZRE-OAHLLOKOSA-N 1 0 343.431 1.439 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)C2CCOCC2)CC1 ZINC000097230687 442188190 /nfs/dbraw/zinc/18/81/90/442188190.db2.gz OJOMMXGPQQEJAP-RDJZCZTQSA-N 1 0 336.480 1.083 50 30 EDEARO C[C@H]([NH2+]CCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F ZINC000170593675 442233579 /nfs/dbraw/zinc/23/35/79/442233579.db2.gz XVFXQROMYBZELN-LBPRGKRZSA-N 1 0 348.403 1.721 50 30 EDEARO C=CCn1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c(C)n1 ZINC000055252720 519281624 /nfs/dbraw/zinc/28/16/24/519281624.db2.gz ULTWYTFQNNZUBF-UHFFFAOYSA-N 1 0 334.445 1.357 50 30 EDEARO CCNC(NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1)=[NH+]CC ZINC000161549457 521731526 /nfs/dbraw/zinc/73/15/26/521731526.db2.gz QOQACYHALZMSQG-INIZCTEOSA-N 1 0 332.448 1.670 50 30 EDEARO C[C@H](C(=O)N1CCOCC1)N1CC[NH+](CCCC(C)(C)C#N)CC1 ZINC000096445719 525983961 /nfs/dbraw/zinc/98/39/61/525983961.db2.gz FAGHDTDTLQTGOE-MRXNPFEDSA-N 1 0 336.480 1.181 50 30 EDEARO CC[NH+]=C(NCCN1CCOCC1)NCc1ccccc1COCC ZINC000073372540 701751864 /nfs/dbraw/zinc/75/18/64/701751864.db2.gz JTFGZQJILOUBAS-UHFFFAOYSA-N 1 0 348.491 1.610 50 30 EDEARO CCc1nc2n(n1)C[C@@H]([NH2+]CC(=O)Nc1oc(C)c(C)c1C#N)CC2 ZINC000069661114 215525657 /nfs/dbraw/zinc/52/56/57/215525657.db2.gz LNLIHGJXNZHFFG-LBPRGKRZSA-N 1 0 342.403 1.465 50 30 EDEARO C=CC[N@H+]1C[C@@H]2CN(c3cc(CC)[nH+]c(N(C)C)n3)C[C@]2(C(=O)[O-])C1 ZINC000091519071 218016235 /nfs/dbraw/zinc/01/62/35/218016235.db2.gz CFQUUBACPCQKJB-FZKQIMNGSA-N 1 0 345.447 1.114 50 30 EDEARO COc1nccc(N2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)c1C#N ZINC000091906509 218086765 /nfs/dbraw/zinc/08/67/65/218086765.db2.gz WXCQZUXBBPUXFN-HUUCEWRRSA-N 1 0 330.432 1.492 50 30 EDEARO CN1CCN(C(=O)CC2CC[NH+](Cc3cc(C#N)cs3)CC2)CC1 ZINC000093143013 218198191 /nfs/dbraw/zinc/19/81/91/218198191.db2.gz FAZKYUQKWYSCMW-UHFFFAOYSA-N 1 0 346.500 1.996 50 30 EDEARO C[N@@H+]1CCCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000095380179 218312429 /nfs/dbraw/zinc/31/24/29/218312429.db2.gz MYQUROUHJFPBAX-MRXNPFEDSA-N 1 0 327.432 1.476 50 30 EDEARO N#CCCN(CCC#N)C(=O)CN1CCC[C@H](c2ccccn2)C1 ZINC000328595908 258042736 /nfs/dbraw/zinc/04/27/36/258042736.db2.gz JWTVLBVPZVAMFS-INIZCTEOSA-N 1 0 325.416 1.917 50 30 EDEARO N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2C[NH+]2CCCC2)cc1 ZINC000081513210 441280747 /nfs/dbraw/zinc/28/07/47/441280747.db2.gz MFJUGMITZNZUPJ-QGZVFWFLSA-N 1 0 347.484 1.892 50 30 EDEARO COCc1c(C#N)c(NCCC[C@H]2COCC[NH2+]2)nc(C)c1[N+](=O)[O-] ZINC000025074809 441329728 /nfs/dbraw/zinc/32/97/28/441329728.db2.gz MVVYADQOIATGGB-LBPRGKRZSA-N 1 0 349.391 1.497 50 30 EDEARO COc1ccc(/C(CC[NH+]2CCSCC2)=N/NC(N)=S)cc1 ZINC000048524399 441310731 /nfs/dbraw/zinc/31/07/31/441310731.db2.gz JROBYSUWTRFZCB-SAPNQHFASA-N 1 0 338.502 1.671 50 30 EDEARO COCC[NH+]1CCC(CNC(=O)COc2ccccc2C#N)CC1 ZINC000089414269 441548576 /nfs/dbraw/zinc/54/85/76/441548576.db2.gz PETRSVMMIYKKAC-UHFFFAOYSA-N 1 0 331.416 1.412 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccccc3C#N)C[C@@H]2C)CC1 ZINC000078896045 441989311 /nfs/dbraw/zinc/98/93/11/441989311.db2.gz BCOZRICNIQOZFF-KXBFYZLASA-N 1 0 326.444 1.543 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NC[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000069656559 442003301 /nfs/dbraw/zinc/00/33/01/442003301.db2.gz IRTKDIKIGNCZDJ-INIZCTEOSA-N 1 0 349.475 1.847 50 30 EDEARO 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/nfs/dbraw/zinc/38/38/69/218383869.db2.gz ILAQAYUSDRNIEQ-MRXNPFEDSA-N 1 0 342.509 1.110 50 30 EDEARO COC[C@H](C)NC(=[NH2+])NC[C@H](c1ccccc1OC)N1CCCC1 ZINC000071847205 441168780 /nfs/dbraw/zinc/16/87/80/441168780.db2.gz JVBPHCWONDSTKE-GOEBONIOSA-N 1 0 334.464 1.771 50 30 EDEARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N(C)Cc2cc(C#N)ccc2F)c1 ZINC000071874983 441178840 /nfs/dbraw/zinc/17/88/40/441178840.db2.gz PGFXXZVUXYDAEC-AWEZNQCLSA-N 1 0 343.406 1.839 50 30 EDEARO COCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)Cc1cccc(C#N)c1 ZINC000071888410 441185579 /nfs/dbraw/zinc/18/55/79/441185579.db2.gz MOIFIMMLANRLHW-MRXNPFEDSA-N 1 0 337.445 1.088 50 30 EDEARO CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000089791176 441579910 /nfs/dbraw/zinc/57/99/10/441579910.db2.gz MCTFMOLRKFVCNN-MJGOQNOKSA-N 1 0 349.523 1.141 50 30 EDEARO Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@H](C)[NH+]1CCCC1 ZINC000042506954 441743127 /nfs/dbraw/zinc/74/31/27/441743127.db2.gz MGGYKLWHDHHKGL-AWEZNQCLSA-N 1 0 331.464 1.947 50 30 EDEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC(Cn3ccnn3)CC2)cc1 ZINC000095973441 441966018 /nfs/dbraw/zinc/96/60/18/441966018.db2.gz YOOKKLMETOJVID-UHFFFAOYSA-N 1 0 338.415 1.891 50 30 EDEARO C[NH+]=C(NCCc1ccco1)NC[C@@H]1CCCN(c2ncccn2)C1 ZINC000153455531 442283288 /nfs/dbraw/zinc/28/32/88/442283288.db2.gz DIVOQDDOAWDUHK-HNNXBMFYSA-N 1 0 342.447 1.694 50 30 EDEARO Cn1cc(C[NH2+]C[C@@H]2CCCN(C)[C@H]2c2ccnn2C)cc1C#N ZINC000284663645 443783188 /nfs/dbraw/zinc/78/31/88/443783188.db2.gz WCQOBVNWOTWDAH-MAUKXSAKSA-N 1 0 326.448 1.803 50 30 EDEARO CN(C(=O)CN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O)C1(C#N)CCCCC1 ZINC000408043511 447623474 /nfs/dbraw/zinc/62/34/74/447623474.db2.gz PNBBPOGONGPIGN-GVDBMIGSSA-N 1 0 349.475 1.533 50 30 EDEARO COCC[N@@H+]1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)C1 ZINC000670453888 486537464 /nfs/dbraw/zinc/53/74/64/486537464.db2.gz CDYODCTZARBJBL-AWEZNQCLSA-N 1 0 337.445 1.147 50 30 EDEARO C=C(C)CNC(=O)[C@@H]1CCC[N@@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000012459258 518606121 /nfs/dbraw/zinc/60/61/21/518606121.db2.gz ORSZQGUXIFHWKZ-MRXNPFEDSA-N 1 0 333.476 1.792 50 30 EDEARO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1 ZINC000020064254 520905058 /nfs/dbraw/zinc/90/50/58/520905058.db2.gz IDNDKLSGJYYTGR-UHFFFAOYSA-N 1 0 349.778 1.587 50 30 EDEARO C[NH+]=C(NCCN1CCOCC1)NCc1ccc2ccccc2c1 ZINC000253419619 523669342 /nfs/dbraw/zinc/66/93/42/523669342.db2.gz LYYGZEULXPDURT-UHFFFAOYSA-N 1 0 326.444 1.837 50 30 EDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@@H](CCc2cccc(F)c2)C1 ZINC000014952899 527193977 /nfs/dbraw/zinc/19/39/77/527193977.db2.gz BIACVQBJOMKLBV-AWEZNQCLSA-O 1 0 334.371 1.678 50 30 EDEARO CC[NH+]=C(NCc1nncn1C)NC[C@@H](C)c1ccc(F)c(F)c1 ZINC000096450233 528829901 /nfs/dbraw/zinc/82/99/01/528829901.db2.gz JOBLJAAXAMHQCO-LLVKDONJSA-N 1 0 336.390 1.952 50 30 EDEARO CCOCCC[NH+]=C(NCCOC)NCc1ccc(COC)cc1 ZINC000069514220 215451583 /nfs/dbraw/zinc/45/15/83/215451583.db2.gz FAWYLBCYBMWUAB-UHFFFAOYSA-N 1 0 337.464 1.941 50 30 EDEARO CCCc1nnc(NC(=O)C(=O)NCCC[NH+](CC)CC)s1 ZINC000019912010 212083493 /nfs/dbraw/zinc/08/34/93/212083493.db2.gz QICUAIYEGLXKPH-UHFFFAOYSA-N 1 0 327.454 1.927 50 30 EDEARO C[NH+]=C(NCCc1c(F)cccc1F)NCCN1CCOCC1 ZINC000095350921 218284371 /nfs/dbraw/zinc/28/43/71/218284371.db2.gz USNIVVDDJSCHJY-UHFFFAOYSA-N 1 0 326.391 1.005 50 30 EDEARO CN(C)C(=[NH+]Cc1cccc(C(=O)NC[C@H]2CCCO2)c1)N(C)C ZINC000170621544 258071185 /nfs/dbraw/zinc/07/11/85/258071185.db2.gz NMMOYHJWOAVETQ-MRXNPFEDSA-N 1 0 332.448 1.575 50 30 EDEARO CN(CC[NH+](C)C)C(=O)c1cccc(-c2cnc3c(C#N)cnn3c2)c1 ZINC000534592220 270016117 /nfs/dbraw/zinc/01/61/17/270016117.db2.gz JYTOQEWZVPZEQU-UHFFFAOYSA-N 1 0 348.410 1.902 50 30 EDEARO C[NH+]=C(NCc1cccc(N(C)C)n1)N[C@H]1CCCn2nc(C)nc21 ZINC000097021583 275733951 /nfs/dbraw/zinc/73/39/51/275733951.db2.gz WBVIBURCVHQWCL-AWEZNQCLSA-N 1 0 342.451 1.248 50 30 EDEARO C=CCn1c(=O)c2c(nc1N1CC[NH2+]CC1)sc1c2CCCC1 ZINC000031947418 276911877 /nfs/dbraw/zinc/91/18/77/276911877.db2.gz CLLONVZPPVELAP-UHFFFAOYSA-N 1 0 330.457 1.932 50 30 EDEARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)NC1(C#N)CCCCC1 ZINC000069952065 441096679 /nfs/dbraw/zinc/09/66/79/441096679.db2.gz HNFKXNZYPPTZBE-DLBZAZTESA-N 1 0 346.475 1.804 50 30 EDEARO N#Cc1cccc(C[NH2+]C2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000071837233 441165057 /nfs/dbraw/zinc/16/50/57/441165057.db2.gz IKDRCGNNIFMCQW-UHFFFAOYSA-N 1 0 326.444 1.735 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000017305996 441241134 /nfs/dbraw/zinc/24/11/34/441241134.db2.gz TWAIEBSANGXOKD-CYBMUJFWSA-N 1 0 342.403 1.272 50 30 EDEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@H](C)O)CC1 ZINC000106868539 441381216 /nfs/dbraw/zinc/38/12/16/441381216.db2.gz FBAGKFRGYUOHOW-HDMKZQKVSA-N 1 0 338.496 1.112 50 30 EDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](Cc2cccc(C(N)=O)c2)C1 ZINC000065474064 441441047 /nfs/dbraw/zinc/44/10/47/441441047.db2.gz CHOGZSYZSQUYLV-OAHLLOKOSA-N 1 0 335.411 1.986 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccccc2F)CC1 ZINC000065574979 441462252 /nfs/dbraw/zinc/46/22/52/441462252.db2.gz LPOMCISJGSDISF-UHFFFAOYSA-N 1 0 331.391 1.017 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccc(C#N)cc3F)C[C@H]2C)CC1 ZINC000076055251 441588166 /nfs/dbraw/zinc/58/81/66/441588166.db2.gz XIPCCSSNKPFCAU-KUHUBIRLSA-N 1 0 344.434 1.682 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cc(OC)cc(OC)c1 ZINC000036095058 441605951 /nfs/dbraw/zinc/60/59/51/441605951.db2.gz MPAYLGNMXLEIED-INIZCTEOSA-N 1 0 337.416 1.163 50 30 EDEARO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH2+][C@@H]1CCc2ncnn2C1 ZINC000069567516 441976626 /nfs/dbraw/zinc/97/66/26/441976626.db2.gz YOGKWYVBOZGZCL-ZIAGYGMSSA-N 1 0 345.472 1.847 50 30 EDEARO Cc1cc(C)n2nc(CCCNC(=O)C[N@@H+](C)C(C)C)c(C#N)c2n1 ZINC000079121994 442021346 /nfs/dbraw/zinc/02/13/46/442021346.db2.gz NJJJJQVXTKGZSE-UHFFFAOYSA-N 1 0 342.447 1.607 50 30 EDEARO CN(CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1C)c1ccc(C#N)cn1 ZINC000248163476 442884451 /nfs/dbraw/zinc/88/44/51/442884451.db2.gz YTCGUDZSANNDCX-HZPDHXFCSA-N 1 0 327.432 1.475 50 30 EDEARO COC[C@@H]1CCC[N@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 ZINC000222074688 443074403 /nfs/dbraw/zinc/07/44/03/443074403.db2.gz OYZIHKZXNWPGMY-SJORKVTESA-N 1 0 336.480 1.037 50 30 EDEARO Cc1c(C[N@@H+]2CC[C@H](CNC(=O)c3cccc(C#N)c3)C2)cnn1C ZINC000067434741 215145377 /nfs/dbraw/zinc/14/53/77/215145377.db2.gz YWDAEEIQRULATL-MRXNPFEDSA-N 1 0 337.427 1.852 50 30 EDEARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 ZINC000069444204 215419894 /nfs/dbraw/zinc/41/98/94/215419894.db2.gz NLRGBQPVIRMTTF-CHWSQXEVSA-N 1 0 346.406 1.730 50 30 EDEARO N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H]([NH+]3CCCC3)C2)cc1 ZINC000078993096 217168643 /nfs/dbraw/zinc/16/86/43/217168643.db2.gz LMHSYVNTHFBBAE-KRWDZBQOSA-N 1 0 347.484 1.892 50 30 EDEARO COc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)c(OC)c1 ZINC000013549283 211575555 /nfs/dbraw/zinc/57/55/55/211575555.db2.gz VVDLDSRUVNTTPY-UHFFFAOYSA-N 1 0 343.387 1.724 50 30 EDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000012421445 211375135 /nfs/dbraw/zinc/37/51/35/211375135.db2.gz RNDBEXZLKHMCHR-UYAOXDASSA-N 1 0 346.471 1.997 50 30 EDEARO CC(C)N1CCc2c(C#N)c(NCCC[NH+](C)C)n3cnnc3c2C1 ZINC000012390540 211366474 /nfs/dbraw/zinc/36/64/74/211366474.db2.gz JDEHHDRFZLZUBH-UHFFFAOYSA-N 1 0 341.463 1.731 50 30 EDEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH2+]CC2)C1=O ZINC000299798820 258005990 /nfs/dbraw/zinc/00/59/90/258005990.db2.gz UFUVZNIAWSOCNA-HXUWFJFHSA-N 1 0 339.439 1.933 50 30 EDEARO Cc1c(C[NH2+]CCCN2C(=O)NC3(CCCC3)C2=O)cc(C#N)n1C ZINC000039985606 258059460 /nfs/dbraw/zinc/05/94/60/258059460.db2.gz TZRBOIPOPKNIOQ-UHFFFAOYSA-N 1 0 343.431 1.550 50 30 EDEARO CC[N@@H+]1CCC[C@H]1Cn1cc(O)c(-c2nc3ccccc3[nH]2)c1N ZINC000006160166 276184178 /nfs/dbraw/zinc/18/41/78/276184178.db2.gz MOBTZYUIMNUEGO-LBPRGKRZSA-N 1 0 325.416 1.559 50 30 EDEARO N#Cc1ccc(N2CC[NH+](CCC(=O)N3CCOCC3)CC2)c(F)c1 ZINC000058328596 441180019 /nfs/dbraw/zinc/18/00/19/441180019.db2.gz ALLCVPAIOZWIOG-UHFFFAOYSA-N 1 0 346.406 1.068 50 30 EDEARO C=CCN1CC[C@@]2(CN(Cc3nccs3)CC[N@H+]2C)CCC1=O ZINC000107409658 441415084 /nfs/dbraw/zinc/41/50/84/441415084.db2.gz OGAYTWIBEIUVIL-QGZVFWFLSA-N 1 0 334.489 1.828 50 30 EDEARO CC(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)[NH+]1CCCC1 ZINC000077729149 441841426 /nfs/dbraw/zinc/84/14/26/441841426.db2.gz RCMCMDDAONJXBD-INIZCTEOSA-N 1 0 328.416 1.733 50 30 EDEARO C#CCC1(C(=O)NCc2ccnc(N3CC[NH+](C)CC3)c2)CCC1 ZINC000095444814 441928459 /nfs/dbraw/zinc/92/84/59/441928459.db2.gz KJFADCGZSNFLLO-UHFFFAOYSA-N 1 0 326.444 1.643 50 30 EDEARO CC(=O)N1CCN(C(=O)CC[NH2+][C@@H](C)c2ccc(C#N)cc2)CC1 ZINC000097034686 442158371 /nfs/dbraw/zinc/15/83/71/442158371.db2.gz TVURWUOQLYRKDA-AWEZNQCLSA-N 1 0 328.416 1.290 50 30 EDEARO C[C@@H]([NH2+]CCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F ZINC000170593676 442233179 /nfs/dbraw/zinc/23/31/79/442233179.db2.gz XVFXQROMYBZELN-GFCCVEGCSA-N 1 0 348.403 1.721 50 30 EDEARO C#CCNC(=O)CN1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1 ZINC000190674558 443160957 /nfs/dbraw/zinc/16/09/57/443160957.db2.gz HAYWMWLTYSUEKE-UHFFFAOYSA-N 1 0 346.406 1.139 50 30 EDEARO COc1cc(C#N)ccc1OCC[N@@H+]1CC[C@H]2[C@@H](C1)NC(=O)N2C ZINC000285842292 444125759 /nfs/dbraw/zinc/12/57/59/444125759.db2.gz GIYQPEVIEHYOJD-KGLIPLIRSA-N 1 0 330.388 1.044 50 30 EDEARO C#CC[N@H+](C)CCCNC(=O)Cc1csc(-c2ccccn2)n1 ZINC000408517427 447671808 /nfs/dbraw/zinc/67/18/08/447671808.db2.gz IVGZXSUQCVBJAT-UHFFFAOYSA-N 1 0 328.441 1.819 50 30 EDEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000096473612 527456829 /nfs/dbraw/zinc/45/68/29/527456829.db2.gz RLNIAEKPMNGIKT-GFCCVEGCSA-N 1 0 330.354 1.945 50 30 EDEARO CN(CC(F)(F)F)C(=O)CNC(NCc1cccs1)=[NH+]C1CC1 ZINC000073235367 700475088 /nfs/dbraw/zinc/47/50/88/700475088.db2.gz ZYAVDRFXTWVAPR-UHFFFAOYSA-N 1 0 348.394 1.966 50 30 EDEARO CC[N@@H+]1CCC[C@H]1CNC(NCc1cccnc1OCCOC)=[NH+]C ZINC000073664955 708020878 /nfs/dbraw/zinc/02/08/78/708020878.db2.gz FVTFHDIXSAQIMK-INIZCTEOSA-N 1 0 349.479 1.256 50 30 EDEARO N#Cc1ccc(C[NH2+]CCCN2CCN(c3ncccn3)CC2)cc1 ZINC000048711151 283145203 /nfs/dbraw/zinc/14/52/03/283145203.db2.gz AMGAFVWLBNKHFZ-UHFFFAOYSA-N 1 0 336.443 1.650 50 30 EDEARO C[N@@H+]1CCCN(C(=O)CCCC(=O)Nc2ccccc2C#N)CC1 ZINC000095442125 218386457 /nfs/dbraw/zinc/38/64/57/218386457.db2.gz UXHYYVKLTZAAOC-UHFFFAOYSA-N 1 0 328.416 1.831 50 30 EDEARO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](CC(C)(C)O)CC1 ZINC000069663829 289383105 /nfs/dbraw/zinc/38/31/05/289383105.db2.gz ULKRUTQQWGBDOD-CQSZACIVSA-N 1 0 330.432 1.274 50 30 EDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2cnn(CC)c2)CC1 ZINC000058406968 441191841 /nfs/dbraw/zinc/19/18/41/441191841.db2.gz BYPVTIJONTUBJQ-CYBMUJFWSA-N 1 0 333.436 1.244 50 30 EDEARO C[C@H](CC[NH+](C)C)NC(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000065473288 441441446 /nfs/dbraw/zinc/44/14/46/441441446.db2.gz YNHZGGIJBXJFJX-CQSZACIVSA-N 1 0 330.436 1.125 50 30 EDEARO Cc1nc(CN2CCC[C@@H]([NH2+]CCOc3cccc(C#N)c3)C2)no1 ZINC000075130874 441500151 /nfs/dbraw/zinc/50/01/51/441500151.db2.gz LXFXCIHBMBOHDS-MRXNPFEDSA-N 1 0 341.415 1.883 50 30 EDEARO C=CCc1cc([C@H]2[NH2+][C@](CO)(CCO)[C@H]3CN(C)C[C@H]32)ccc1OC ZINC000065536174 441454386 /nfs/dbraw/zinc/45/43/86/441454386.db2.gz ZAJIEKCBIJGXFL-BWPNAZKDSA-N 1 0 346.471 1.359 50 30 EDEARO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3C[C@@H](C)C[C@H](C)C3)CC2)o1 ZINC000031582781 441530220 /nfs/dbraw/zinc/53/02/20/441530220.db2.gz VHQIWVOWSHTKGS-KBPBESRZSA-N 1 0 345.447 1.481 50 30 EDEARO Cc1nc(CN(C)[C@@H]2CC[N@H+](CCOc3cccc(C#N)c3)C2)no1 ZINC000078891062 441987474 /nfs/dbraw/zinc/98/74/74/441987474.db2.gz SRFAQFRBSDPZQN-MRXNPFEDSA-N 1 0 341.415 1.835 50 30 EDEARO Cc1cc(S(=O)(=O)NCC[NH+]=C(N(C)C)N(C)C)c(C)s1 ZINC000151411699 442056931 /nfs/dbraw/zinc/05/69/31/442056931.db2.gz OTXYLGCXUWSZDG-UHFFFAOYSA-N 1 0 332.495 1.122 50 30 EDEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@H]1CCN(CCCCO)C1=O ZINC000096663704 442148294 /nfs/dbraw/zinc/14/82/94/442148294.db2.gz NVDPHKHVKVBNCF-QZTJIDSGSA-N 1 0 345.443 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EDEARO C[NH+]=C(NCCCO[C@@H](C)c1ccccc1)N1CCN(C(C)=O)CC1 ZINC000071804089 441157643 /nfs/dbraw/zinc/15/76/43/441157643.db2.gz MGLCGSXJMQEEIU-INIZCTEOSA-N 1 0 346.475 1.894 50 30 EDEARO C=CCNC(=O)NC(=O)C[NH2+]C(C)(C)c1ccc2c(c1)OCCO2 ZINC000058427662 441193986 /nfs/dbraw/zinc/19/39/86/441193986.db2.gz OAXZHRHXYZWDSV-UHFFFAOYSA-N 1 0 333.388 1.294 50 30 EDEARO CC[C@@H](CO)[NH+]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1 ZINC000083214139 441354785 /nfs/dbraw/zinc/35/47/85/441354785.db2.gz WJLXICVXCRWMIB-LSDHHAIUSA-N 1 0 348.472 1.114 50 30 EDEARO Cc1csc(N2CC[N@@H+](CCC(=O)N(CC#N)CC#N)C[C@H]2C)n1 ZINC000106775810 441369452 /nfs/dbraw/zinc/36/94/52/441369452.db2.gz GMESCSAPOIVPFI-CQSZACIVSA-N 1 0 346.460 1.228 50 30 EDEARO N#Cc1cc(N2CCC[C@H]2C[N@H+]2CCC[C@H]2CO)ccc1[N+](=O)[O-] ZINC000108501722 441457897 /nfs/dbraw/zinc/45/78/97/441457897.db2.gz MIXAQMWVQIIIMH-HOTGVXAUSA-N 1 0 330.388 1.892 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccc(C#N)cc3F)C[C@@H]2C)CC1 ZINC000076055256 441588364 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EDEARO C=C(C)C[NH+]1CCC(NC(=O)NCC[S@](=O)C(C)(C)C)CC1 ZINC000096408885 442116463 /nfs/dbraw/zinc/11/64/63/442116463.db2.gz QTOJPTOFSRLXDA-JOCHJYFZSA-N 1 0 329.510 1.873 50 30 EDEARO CNC(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)=[NH+]C ZINC000195529796 443029659 /nfs/dbraw/zinc/02/96/59/443029659.db2.gz NFWUAVLJDRKVFW-CQSZACIVSA-N 1 0 344.381 1.874 50 30 EDEARO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCc2ccccc2C1 ZINC000195532698 443030209 /nfs/dbraw/zinc/03/02/09/443030209.db2.gz KDXCTFJIEKXPOD-HNNXBMFYSA-N 1 0 344.459 1.115 50 30 EDEARO [NH2+]=C(NCc1ccccc1OCCN1CCOCC1)N1CCCCC1 ZINC000252494799 443033561 /nfs/dbraw/zinc/03/35/61/443033561.db2.gz OFGFAVMDRQWPQJ-UHFFFAOYSA-N 1 0 346.475 1.698 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2Cn2cncn2)cc1 ZINC000257365737 443157738 /nfs/dbraw/zinc/15/77/38/443157738.db2.gz JOSJHWAVTFNUPH-HOTGVXAUSA-N 1 0 327.388 1.054 50 30 EDEARO COCC[N@@H+]1CC[C@H](NC(=O)N2CCC[C@H](c3cc(C)n[nH]3)C2)C1 ZINC000328586334 444387683 /nfs/dbraw/zinc/38/76/83/444387683.db2.gz ZXECZIOBWMRQNV-GJZGRUSLSA-N 1 0 335.452 1.532 50 30 EDEARO C[NH+]=C(NCC(C1CC1)C1CC1)N1CC[C@@H](CN2CCOCC2)C1 ZINC000086536369 485591107 /nfs/dbraw/zinc/59/11/07/485591107.db2.gz AJIGEFBZQSIIMU-HNNXBMFYSA-N 1 0 334.508 1.652 50 30 EDEARO C=CCOC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104404 518991031 /nfs/dbraw/zinc/99/10/31/518991031.db2.gz UUEUWHOGXOQBGA-HXUWFJFHSA-N 1 0 348.487 1.693 50 30 EDEARO [NH2+]=C(NCc1ccccc1CN1CCOCC1)NC[C@@H]1CCCO1 ZINC000058154489 214483153 /nfs/dbraw/zinc/48/31/53/214483153.db2.gz FAUZLUSHHWAFAS-KRWDZBQOSA-N 1 0 332.448 1.102 50 30 EDEARO N#Cc1ccc(NC(=O)NCCCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000031093792 212723216 /nfs/dbraw/zinc/72/32/16/212723216.db2.gz XNKIJOWOKVZSFP-UHFFFAOYSA-N 1 0 343.431 1.657 50 30 EDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019882058 212079946 /nfs/dbraw/zinc/07/99/46/212079946.db2.gz DWPDGPHNMQJZPX-OAHLLOKOSA-N 1 0 332.356 1.261 50 30 EDEARO C=CCN1CC[C@]2(CN(Cc3cccnc3N)CC[N@H+]2C)CCC1=O ZINC000091620460 218032196 /nfs/dbraw/zinc/03/21/96/218032196.db2.gz GYIMOSUUUUILJQ-IBGZPJMESA-N 1 0 343.475 1.349 50 30 EDEARO CCC[C@H]1C[N@H+](Cc2cc(C#N)n(CC)c2)C[C@@H]1NC(=O)COC ZINC000091656486 218040733 /nfs/dbraw/zinc/04/07/33/218040733.db2.gz SONSFLOZTLIIJC-RDJZCZTQSA-N 1 0 332.448 1.743 50 30 EDEARO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)CC1 ZINC000069980018 441100768 /nfs/dbraw/zinc/10/07/68/441100768.db2.gz QWMLHKICISAYLE-HNNXBMFYSA-N 1 0 328.412 1.580 50 30 EDEARO C[NH+]=C(NCCNc1ccccn1)Nc1ccc2c(c1)OCCO2 ZINC000072646159 441245931 /nfs/dbraw/zinc/24/59/31/441245931.db2.gz YXKSQVJZTNOWEK-UHFFFAOYSA-N 1 0 327.388 1.952 50 30 EDEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](CCCN3CCCC3=O)C2)nc1 ZINC000065535375 441454282 /nfs/dbraw/zinc/45/42/82/441454282.db2.gz SWNHWKODJBNPEC-INIZCTEOSA-N 1 0 327.432 1.700 50 30 EDEARO Fc1ccccc1CNC(NCCCN1CCOCC1)=[NH+]C1CC1 ZINC000075583280 441535813 /nfs/dbraw/zinc/53/58/13/441535813.db2.gz ZXGISTLTWDIASE-UHFFFAOYSA-N 1 0 334.439 1.746 50 30 EDEARO C[C@@]1([C@@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)NC(=O)NC1=O ZINC000076059181 441589765 /nfs/dbraw/zinc/58/97/65/441589765.db2.gz NLFWJSSTLXPCSE-KDOFPFPSSA-N 1 0 342.399 1.247 50 30 EDEARO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)COc2ccccc2C#N)CC1 ZINC000089895920 441591635 /nfs/dbraw/zinc/59/16/35/441591635.db2.gz VBVVEFLFRPSMHO-OAHLLOKOSA-N 1 0 345.443 1.488 50 30 EDEARO CS[C@@H]1CN(C(=O)COc2ccccc2C#N)C[C@H]1[NH+]1CCCC1 ZINC000095939754 441954777 /nfs/dbraw/zinc/95/47/77/441954777.db2.gz KXIHYPYWUULFJQ-NVXWUHKLSA-N 1 0 345.468 1.975 50 30 EDEARO Cn1cc(C[N@H+](C)CCN2CCOCC2)c(-c2ccc(C#N)cc2)n1 ZINC000096497166 442144885 /nfs/dbraw/zinc/14/48/85/442144885.db2.gz JUWAHQDWNAGIBC-UHFFFAOYSA-N 1 0 339.443 1.723 50 30 EDEARO COCC[NH2+][C@@H](c1ccc(C#N)cc1)[C@@H]1CCN(CCCCO)C1=O ZINC000096663701 442148525 /nfs/dbraw/zinc/14/85/25/442148525.db2.gz NVDPHKHVKVBNCF-ROUUACIJSA-N 1 0 345.443 1.456 50 30 EDEARO CN(CCCN1CC[NH+](C)CC1)C(=O)NCc1ccc(C#N)cc1F ZINC000097049316 442160304 /nfs/dbraw/zinc/16/03/04/442160304.db2.gz GZLCYKDXPHENKA-UHFFFAOYSA-N 1 0 347.438 1.476 50 30 EDEARO CC[NH+]=C(NC[C@H](C)C(C)C)NCC1CCN(S(C)(=O)=O)CC1 ZINC000176993410 442281838 /nfs/dbraw/zinc/28/18/38/442281838.db2.gz MPGBCLPJPIFOJD-AWEZNQCLSA-N 1 0 346.541 1.505 50 30 EDEARO N#Cc1ccc(C[N@H+]2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)cc1 ZINC000253398346 443055543 /nfs/dbraw/zinc/05/55/43/443055543.db2.gz CBLHUGRRQXVQSW-RBUKOAKNSA-N 1 0 335.407 1.781 50 30 EDEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000257365338 443158283 /nfs/dbraw/zinc/15/82/83/443158283.db2.gz NCIUHXBFARGUSH-JFIYKMOQSA-N 1 0 332.448 1.270 50 30 EDEARO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCCN(c2ccc(C#N)cc2)CC1 ZINC000052799783 214147019 /nfs/dbraw/zinc/14/70/19/214147019.db2.gz XTWXJILEOFWMEY-INIZCTEOSA-N 1 0 342.443 1.318 50 30 EDEARO C[N@H+](CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)C1CCC1 ZINC000095987280 529828354 /nfs/dbraw/zinc/82/83/54/529828354.db2.gz 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O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1 ZINC000019321660 212015740 /nfs/dbraw/zinc/01/57/40/212015740.db2.gz SYLMODYATNJWPA-UHFFFAOYSA-N 1 0 328.223 1.685 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccc(F)cc2F)CC1 ZINC000065403219 258011709 /nfs/dbraw/zinc/01/17/09/258011709.db2.gz OGWUYQOXKVSMPI-UHFFFAOYSA-N 1 0 349.381 1.156 50 30 EDEARO CC[N@@H+]1CCC[C@@H]1Cn1cc(O)c(-c2nc3ccccc3[nH]2)c1N ZINC000002638197 440867766 /nfs/dbraw/zinc/86/77/66/440867766.db2.gz MOBTZYUIMNUEGO-GFCCVEGCSA-N 1 0 325.416 1.559 50 30 EDEARO C=C1C/C(=C\C)C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@]1(C)O)[C@H]23 ZINC000004042314 440910913 /nfs/dbraw/zinc/91/09/13/440910913.db2.gz FCEVNJIUIMLVML-ARDNGTNNSA-N 1 0 333.384 1.113 50 30 biogenic,in-vitro EDEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Br)cc2)c1 ZINC000006948794 441026262 /nfs/dbraw/zinc/02/62/62/441026262.db2.gz USIHSVBOIWWUIQ-UHFFFAOYSA-O 1 0 335.181 1.474 50 30 EDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000102707020 441170643 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N#Cc1ccc(S(=O)(=O)N2CCC(C[NH3+])CC2)cc1C(F)(F)F ZINC000238037080 443192508 /nfs/dbraw/zinc/19/25/08/443192508.db2.gz FEIAVNHFIBUKQI-UHFFFAOYSA-N 1 0 347.362 1.936 50 30 EDEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C[NH3+])cc1C(F)(F)F ZINC000238058350 443193618 /nfs/dbraw/zinc/19/36/18/443193618.db2.gz UNLGASYTNHOXQX-SNVBAGLBSA-N 1 0 333.335 1.689 50 30 EDEARO C[NH+]=C(NC[C@H](c1ccc(OC)cc1)N1CCOCC1)N[C@@H]1C[C@H]1C ZINC000245289642 443220069 /nfs/dbraw/zinc/22/00/69/443220069.db2.gz DFRVMQCROUISOG-ZTFGCOKTSA-N 1 0 346.475 1.642 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N2C[C@H](C)O[C@@]3(CCOC3)C2)CC1 ZINC000241693906 443208285 /nfs/dbraw/zinc/20/82/85/443208285.db2.gz QIRZUBKDSLBPIY-YJBOKZPZSA-N 1 0 337.464 1.616 50 30 EDEARO C#CC[N@H+](C)CCCNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 ZINC000293971237 444097490 /nfs/dbraw/zinc/09/74/90/444097490.db2.gz MBQVAJCOEMDMQQ-UHFFFAOYSA-N 1 0 329.379 1.400 50 30 EDEARO CON=C(C(=O)Nc1ccc(CC[NH+](C)C)cc1)c1csc(N)n1 ZINC000606445906 449469900 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50 30 EDEARO N#Cc1c(Cl)nsc1NCCCC[NH+]1CCN(CCO)CC1 ZINC000070003825 441102067 /nfs/dbraw/zinc/10/20/67/441102067.db2.gz BOHYJTGHIKEBRI-UHFFFAOYSA-N 1 0 343.884 1.470 50 30 EDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 ZINC000102707023 441170627 /nfs/dbraw/zinc/17/06/27/441170627.db2.gz DXDGEHQORFSKTG-IDTYTIONSA-N 1 0 341.367 1.658 50 30 EDEARO C[C@@]1([C@@H]2CCC[N@H+](CCOc3ccc(C#N)cc3)C2)NC(=O)NC1=O ZINC000072300822 441228044 /nfs/dbraw/zinc/22/80/44/441228044.db2.gz SMQYWJVCKKFNNT-KDOFPFPSSA-N 1 0 342.399 1.247 50 30 EDEARO CN(CCS(=O)(=O)c1ccc(C#N)cc1)C[C@H]1CCC[N@H+](C)C1 ZINC000081513527 441280394 /nfs/dbraw/zinc/28/03/94/441280394.db2.gz LWJGHPYJHUADPI-INIZCTEOSA-N 1 0 335.473 1.606 50 30 EDEARO C[NH+]=C(NC[C@H]1CCN(c2cc(OC)cc(OC)c2)C1)NC1CC1 ZINC000089099239 441525121 /nfs/dbraw/zinc/52/51/21/441525121.db2.gz HICFTNAZEVWJDT-CYBMUJFWSA-N 1 0 332.448 1.858 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 ZINC000076055299 441588739 /nfs/dbraw/zinc/58/87/39/441588739.db2.gz AAOBDRVPHBQHBX-KUHUBIRLSA-N 1 0 344.434 1.682 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CCCO1 ZINC000036100310 441606348 /nfs/dbraw/zinc/60/63/48/441606348.db2.gz OMGKUWGIVNOMLA-HKUYNNGSSA-N 1 0 333.428 1.687 50 30 EDEARO Cn1ccnc1CN1CC[NH+](CCCOc2ccc(C#N)cc2)CC1 ZINC000069534923 441969996 /nfs/dbraw/zinc/96/99/96/441969996.db2.gz WFXIJAPKRFNETO-UHFFFAOYSA-N 1 0 339.443 1.878 50 30 EDEARO C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](CCCC(C)(C)C#N)CC1 ZINC000096445718 442133969 /nfs/dbraw/zinc/13/39/69/442133969.db2.gz FAGHDTDTLQTGOE-INIZCTEOSA-N 1 0 336.480 1.181 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@@H]2C)CC1 ZINC000195530330 443029417 /nfs/dbraw/zinc/02/94/17/443029417.db2.gz YVUPXLNKIVYOQJ-PKOBYXMFSA-N 1 0 349.519 1.585 50 30 EDEARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000257365339 443158064 /nfs/dbraw/zinc/15/80/64/443158064.db2.gz NCIUHXBFARGUSH-LZLYRXPVSA-N 1 0 332.448 1.270 50 30 EDEARO C=CCNc1ccccc1C(=O)NCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000055392765 214317002 /nfs/dbraw/zinc/31/70/02/214317002.db2.gz QYNXVLWLQYRVKT-AWEZNQCLSA-N 1 0 330.432 1.212 50 30 EDEARO Cc1cccc(NC(=O)CN2c3ccccc3/C(=N/C(N)=[NH2+])C2=O)c1 ZINC000032624444 212819685 /nfs/dbraw/zinc/81/96/85/212819685.db2.gz JCRZGADEHVNZAN-JWGURIENSA-N 1 0 335.367 1.663 50 30 EDEARO N#Cc1ccccc1C(=O)N1CCC(CO)(C[NH+]2CCCC2)CC1 ZINC000219400585 241385403 /nfs/dbraw/zinc/38/54/03/241385403.db2.gz FYOYTSQSLFBOHS-UHFFFAOYSA-N 1 0 327.428 1.869 50 30 EDEARO N#Cc1cccc(C[NH2+]Cc2cccnc2N2CCC(C(N)=O)CC2)c1 ZINC000078552520 217073203 /nfs/dbraw/zinc/07/32/03/217073203.db2.gz TZKLTHISJNWAQE-UHFFFAOYSA-N 1 0 349.438 1.945 50 30 EDEARO N#Cc1ccccc1C(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000091635676 218037136 /nfs/dbraw/zinc/03/71/36/218037136.db2.gz YVEOEEWPJZYQMU-HZPDHXFCSA-N 1 0 327.428 1.725 50 30 EDEARO C=CCN1CC[C@]2(CN(c3ccc(C#N)cn3)CC[N@H+]2C)CCC1=O ZINC000091725623 218054930 /nfs/dbraw/zinc/05/49/30/218054930.db2.gz VZIUNBULNXAQAT-IBGZPJMESA-N 1 0 339.443 1.642 50 30 EDEARO CC(=O)NC(=O)CN1CC[C@@H](Oc2cccnc2N2CCCC2)C1 ZINC000328598160 258041737 /nfs/dbraw/zinc/04/17/37/258041737.db2.gz KOJLOIHIJUBATF-CQSZACIVSA-N 1 0 332.404 1.638 50 30 EDEARO N#Cc1cccc(C[N@H+]2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1 ZINC000299760708 258078030 /nfs/dbraw/zinc/07/80/30/258078030.db2.gz WWKKOVDQMUEJSP-RDGPPVDQSA-N 1 0 328.412 1.547 50 30 EDEARO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCOC1)N1CCc2ccccc2C1 ZINC000195532700 276751910 /nfs/dbraw/zinc/75/19/10/276751910.db2.gz KDXCTFJIEKXPOD-OAHLLOKOSA-N 1 0 344.459 1.115 50 30 EDEARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)c2cccc(CC#N)c2)CC1 ZINC000069979475 441100544 /nfs/dbraw/zinc/10/05/44/441100544.db2.gz OWKGETIUORXXGT-KRWDZBQOSA-N 1 0 329.444 1.917 50 30 EDEARO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)NCc2ccccc2)CC1 ZINC000069980022 441100661 /nfs/dbraw/zinc/10/06/61/441100661.db2.gz QWMLHKICISAYLE-OAHLLOKOSA-N 1 0 328.412 1.580 50 30 EDEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](CC(=O)N[C@](C)(C#N)C3CC3)C2)n1 ZINC000106783156 441369813 /nfs/dbraw/zinc/36/98/13/441369813.db2.gz GPTCLPPVZLTQRL-MAUKXSAKSA-N 1 0 344.463 1.415 50 30 EDEARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)c(=O)[nH]1 ZINC000075125646 441499182 /nfs/dbraw/zinc/49/91/82/441499182.db2.gz CIYVUUUGBLGBSM-UHFFFAOYSA-N 1 0 338.411 1.759 50 30 EDEARO CC(C)[N@H+](C)CC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 ZINC000075180763 441508019 /nfs/dbraw/zinc/50/80/19/441508019.db2.gz YYFRJIGHDHOVFM-UHFFFAOYSA-N 1 0 330.432 1.798 50 30 EDEARO Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000076051568 441586919 /nfs/dbraw/zinc/58/69/19/441586919.db2.gz CEKCTJWKSVZUMJ-DYVFJYSZSA-N 1 0 331.464 1.755 50 30 EDEARO C[C@H](Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N(C)CCC#N ZINC000079029721 442010720 /nfs/dbraw/zinc/01/07/20/442010720.db2.gz KSJZAKSFWLXSKE-INIZCTEOSA-N 1 0 344.459 1.734 50 30 EDEARO C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 ZINC000153688549 442296274 /nfs/dbraw/zinc/29/62/74/442296274.db2.gz GBTSZKDVIMICKS-HUUCEWRRSA-N 1 0 328.416 1.814 50 30 EDEARO C[NH+](C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cccc(C#N)c1)C2 ZINC000223470370 443089947 /nfs/dbraw/zinc/08/99/47/443089947.db2.gz YXGZCGZQLYPYLR-KRWDZBQOSA-N 1 0 339.399 1.006 50 30 EDEARO CCN(CC)C(=[NH2+])NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000253419553 443064004 /nfs/dbraw/zinc/06/40/04/443064004.db2.gz AQLOIJHTZAUQAM-UHFFFAOYSA-N 1 0 338.477 1.628 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@H]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000348800199 445388764 /nfs/dbraw/zinc/38/87/64/445388764.db2.gz HBGSJMNSLGXVME-JKSUJKDBSA-N 1 0 349.406 1.989 50 30 EDEARO N#Cc1c(N)c([N+](=O)[O-])ccc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000585132989 448704753 /nfs/dbraw/zinc/70/47/53/448704753.db2.gz LNDBIRLDDKAITH-CYBMUJFWSA-N 1 0 345.403 1.597 50 30 EDEARO c1ccc(NCCNC(NC[C@@H]2CCCO2)=[NH+]C[C@H]2CCCO2)nc1 ZINC000073513885 705220220 /nfs/dbraw/zinc/22/02/20/705220220.db2.gz JBNAGGFNYFQFQV-IYBDPMFKSA-N 1 0 347.463 1.387 50 30 EDEARO C#C[C@](C)(CC)OC[C@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022918228 212334883 /nfs/dbraw/zinc/33/48/83/212334883.db2.gz JYMRNMLFRMTEBT-WOJBJXKFSA-N 1 0 330.472 1.984 50 30 EDEARO Cn1cc(C#N)cc1C(=O)NCc1cccnc1NCC[NH+](C)C ZINC000095414987 218353266 /nfs/dbraw/zinc/35/32/66/218353266.db2.gz BKIGSTRZGDJBDA-UHFFFAOYSA-N 1 0 326.404 1.195 50 30 EDEARO C#CCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1 ZINC000065958193 258012001 /nfs/dbraw/zinc/01/20/01/258012001.db2.gz SAKPXXBCVCCJCU-INIZCTEOSA-N 1 0 331.391 1.046 50 30 EDEARO C[N@@H+]1CCN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1 ZINC000106258192 277115608 /nfs/dbraw/zinc/11/56/08/277115608.db2.gz VFRAFAJRVRIKJY-HNNXBMFYSA-N 1 0 333.501 1.302 50 30 EDEARO N#Cc1cccc(C[NH2+]CCC(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000071847933 441169106 /nfs/dbraw/zinc/16/91/06/441169106.db2.gz ZAAVDIBSGXVGRZ-UHFFFAOYSA-N 1 0 349.438 1.782 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2cc(C(N)=O)ccc2OC)CC1 ZINC000071880043 441182344 /nfs/dbraw/zinc/18/23/44/441182344.db2.gz 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CCC(CC)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCCC1 ZINC000024203770 202113128 /nfs/dbraw/zinc/11/31/28/202113128.db2.gz AIWJDQREELVIHQ-OAHLLOKOSA-N 1 0 347.463 1.268 50 30 EDEARO N#Cc1ccc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1Cl ZINC000072277709 202360520 /nfs/dbraw/zinc/36/05/20/202360520.db2.gz URMWGHHDIVPUOB-GFCCVEGCSA-N 1 0 325.821 1.680 50 30 EDEARO N#Cc1ccc(OCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)cc1 ZINC000047423102 202581647 /nfs/dbraw/zinc/58/16/47/202581647.db2.gz UKOAOVKKDMYYHR-UHFFFAOYSA-N 1 0 343.427 1.508 50 30 EDEARO CN1CC[N@H+](C)C[C@H]1CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000076063017 203334147 /nfs/dbraw/zinc/33/41/47/203334147.db2.gz YNZGJOHSDWVGNT-CQSZACIVSA-N 1 0 340.387 1.672 50 30 EDEARO N#Cc1cc(F)cc(C(=O)N2CCC[C@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077519600 203392816 /nfs/dbraw/zinc/39/28/16/203392816.db2.gz VNFXQYACTMBXCQ-SFHVURJKSA-N 1 0 331.391 1.760 50 30 EDEARO C=CCN1CC[C@]2(CN(Cc3nccs3)CC[N@H+]2C)CCC1=O ZINC000091645331 218038765 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CC[N@@H+]1C[C@H](NC(=O)c2cccc(C#CC(C)(C)O)c2)[C@@H](OC)C1 ZINC000223069408 443084247 /nfs/dbraw/zinc/08/42/47/443084247.db2.gz LWUVDTISOIUHML-IRXDYDNUSA-N 1 0 330.428 1.258 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)cc1 ZINC000229476705 443126854 /nfs/dbraw/zinc/12/68/54/443126854.db2.gz ZWXVWNZTWKFXQZ-IAGOWNOFSA-N 1 0 341.415 1.302 50 30 EDEARO C[C@@H]1CN(C(C)(C)CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)C[C@@H](C)O1 ZINC000328586695 444387613 /nfs/dbraw/zinc/38/76/13/444387613.db2.gz GQOIAUNIXVHROB-OAGGEKHMSA-N 1 0 338.496 1.221 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000348800197 445388863 /nfs/dbraw/zinc/38/88/63/445388863.db2.gz HBGSJMNSLGXVME-HOTGVXAUSA-N 1 0 349.406 1.989 50 30 EDEARO C=CCn1cc(C[NH+]2CCC(C(=O)N[C@@H](C)COC)CC2)c(C)n1 ZINC000055403446 519278768 /nfs/dbraw/zinc/27/87/68/519278768.db2.gz LKKFDRDOLWMNPJ-AWEZNQCLSA-N 1 0 334.464 1.741 50 30 EDEARO O=C[C@@H](O)[C@@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000017970359 527586043 /nfs/dbraw/zinc/58/60/43/527586043.db2.gz IKUNLGFTFBMATL-OGGSAARZSA-N 1 0 328.372 1.267 50 30 EDEARO CC[NH+](CC)Cc1cnc2c(C(=O)N3CCC[C@H](C#N)C3)cnn2c1 ZINC000067805078 528199660 /nfs/dbraw/zinc/19/96/60/528199660.db2.gz CYDKNPGECGVCIX-CQSZACIVSA-N 1 0 340.431 1.947 50 30 EDEARO C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H]1C[NH3+] ZINC000252719457 201185284 /nfs/dbraw/zinc/18/52/84/201185284.db2.gz HZPHQXZSRYXQJB-HZMBPMFUSA-N 1 0 327.837 1.960 50 30 EDEARO COCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000069623680 203029358 /nfs/dbraw/zinc/02/93/58/203029358.db2.gz SNIFXJOEFKQWBB-ZDUSSCGKSA-N 1 0 341.408 1.086 50 30 EDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)CC1 ZINC000069844406 203374065 /nfs/dbraw/zinc/37/40/65/203374065.db2.gz GAJFBIMNZNHSGD-UHFFFAOYSA-N 1 0 325.412 1.879 50 30 EDEARO C=C(C)C[NH+]1CCN(CCC(=O)Nc2ccccc2C(N)=O)CC1 ZINC000071297201 441144718 /nfs/dbraw/zinc/14/47/18/441144718.db2.gz ZKPWKRJOLODGEB-UHFFFAOYSA-N 1 0 330.432 1.308 50 30 EDEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000058281696 441171186 /nfs/dbraw/zinc/17/11/86/441171186.db2.gz ZCWWJUAGRWVRNF-ZDUSSCGKSA-N 1 0 327.388 1.722 50 30 EDEARO CCS(=O)(=O)NCCNC(N[C@H](C)c1cccc(Cl)c1)=[NH+]C ZINC000073854108 441361779 /nfs/dbraw/zinc/36/17/79/441361779.db2.gz NFWJHYWHRQAFQW-LLVKDONJSA-N 1 0 346.884 1.505 50 30 EDEARO CC[C@H]1CN(CC(=O)Nc2sccc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000084736453 441416868 /nfs/dbraw/zinc/41/68/68/441416868.db2.gz DIIWSCVLPLYXAJ-OCCSQVGLSA-N 1 0 336.461 1.335 50 30 EDEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](C)C[N@@H+](C)CC)CC2 ZINC000091305270 441693568 /nfs/dbraw/zinc/69/35/68/441693568.db2.gz OWNLPUCYPDMTIJ-MRXNPFEDSA-N 1 0 335.492 1.991 50 30 EDEARO N#C[C@@]1(NC(=O)c2cnn(CC[NH+]3CCCCC3)c2)CCSC1 ZINC000095404100 441923004 /nfs/dbraw/zinc/92/30/04/441923004.db2.gz AMRUVPUBZXPUQL-INIZCTEOSA-N 1 0 333.461 1.498 50 30 EDEARO COCC[NH+]=C(NCCc1ccco1)N1CC[C@@H]2OCCC[C@H]2C1 ZINC000097377828 442192598 /nfs/dbraw/zinc/19/25/98/442192598.db2.gz KFMMJBRKJHBVPC-RDJZCZTQSA-N 1 0 335.448 1.915 50 30 EDEARO N#Cc1ncccc1S(=O)(=O)N1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000253433206 443070311 /nfs/dbraw/zinc/07/03/11/443070311.db2.gz TZIIUQCNXWLIDG-CQSZACIVSA-N 1 0 334.445 1.592 50 30 EDEARO Cc1nc(C(=O)NC2CC[NH+]([C@H]3CCN(C)C3=O)CC2)c(C)s1 ZINC000329168133 444490431 /nfs/dbraw/zinc/49/04/31/444490431.db2.gz IXZGEXSFIQVXGA-ZDUSSCGKSA-N 1 0 336.461 1.760 50 30 EDEARO O=C[C@@H](O)[C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000015952288 527585067 /nfs/dbraw/zinc/58/50/67/527585067.db2.gz IKUNLGFTFBMATL-BRCWCAAASA-N 1 0 328.372 1.267 50 30 EDEARO C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000055281949 214300362 /nfs/dbraw/zinc/30/03/62/214300362.db2.gz CPFVLRPRACSCTL-OAHLLOKOSA-N 1 0 342.399 1.630 50 30 EDEARO Cn1c(NCC2([NH+](C)C)CCCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000040024855 213253050 /nfs/dbraw/zinc/25/30/50/213253050.db2.gz GXTNFWKWQHXPHY-UHFFFAOYSA-N 1 0 333.436 1.022 50 30 EDEARO CCC(CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCCC1 ZINC000024203774 202113467 /nfs/dbraw/zinc/11/34/67/202113467.db2.gz AIWJDQREELVIHQ-HNNXBMFYSA-N 1 0 347.463 1.268 50 30 EDEARO C[NH+](C)C[C@H](O)Cn1cc(Nc2ccc(C#N)cc2[N+](=O)[O-])cn1 ZINC000069776178 203048782 /nfs/dbraw/zinc/04/87/82/203048782.db2.gz JCXDEOCIIJZRKS-ZDUSSCGKSA-N 1 0 330.348 1.329 50 30 EDEARO COc1cc(C#N)ccc1OCC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000071839909 203125826 /nfs/dbraw/zinc/12/58/26/203125826.db2.gz UKTZRXWWJCSZNI-HNNXBMFYSA-N 1 0 329.400 1.642 50 30 EDEARO C=CCN1CC[C@@]2(CN(C(=O)c3[nH]cnc3C)CC[N@H+]2C)CCC1=O ZINC000091425001 218003013 /nfs/dbraw/zinc/00/30/13/218003013.db2.gz XOQUIOPVWJDTHQ-GOSISDBHSA-N 1 0 345.447 1.043 50 30 EDEARO CCC#CC[N@@H+]1CCC[C@H](c2nnc(Cn3ccnc3C)n2C)C1 ZINC000095374179 218307156 /nfs/dbraw/zinc/30/71/56/218307156.db2.gz UVMWTMLTXYENGY-INIZCTEOSA-N 1 0 326.448 1.961 50 30 EDEARO C=CCC1(OC)CCN(C(=O)c2cn(C[C@@H]3CCC[NH2+]C3)nn2)CC1 ZINC000067722959 258011228 /nfs/dbraw/zinc/01/12/28/258011228.db2.gz NQQOHFZYEQWNNY-OAHLLOKOSA-N 1 0 347.463 1.475 50 30 EDEARO CSC[C@H]1CCC[N@@H+]1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 ZINC000091594510 278139807 /nfs/dbraw/zinc/13/98/07/278139807.db2.gz CDLLQJLAOZMJHO-CVEARBPZSA-N 1 0 338.521 1.506 50 30 EDEARO O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Br)cc1 ZINC000002295970 440860943 /nfs/dbraw/zinc/86/09/43/440860943.db2.gz QVJHJIYHHRGAJA-UHFFFAOYSA-O 1 0 325.230 1.534 50 30 EDEARO C#CCn1c2cc(OC)ccc2cc(CN2CC[NH+](CC)CC2)c1=O ZINC000023358963 441294227 /nfs/dbraw/zinc/29/42/27/441294227.db2.gz BTVFQQIIKNZGQO-UHFFFAOYSA-N 1 0 339.439 1.781 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000084005414 441381678 /nfs/dbraw/zinc/38/16/78/441381678.db2.gz QMUPAQFRZNOGIP-BDJLRTHQSA-N 1 0 330.432 1.205 50 30 EDEARO C[NH+]=C(NCc1ccc(C(=O)N(C)C(C)C)cc1)N[C@H](C)COC ZINC000075611936 441541945 /nfs/dbraw/zinc/54/19/45/441541945.db2.gz YJHVNNONGDMBPR-CQSZACIVSA-N 1 0 334.464 1.867 50 30 EDEARO CC[NH+]=C(NCCc1ncc(C)s1)NCC1(OC)CCOCC1 ZINC000163862022 442184869 /nfs/dbraw/zinc/18/48/69/442184869.db2.gz HMJPGQDIFNEWST-UHFFFAOYSA-N 1 0 340.493 1.745 50 30 EDEARO CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1cccc(C)c1C#N ZINC000133336702 442413159 /nfs/dbraw/zinc/41/31/59/442413159.db2.gz IHMOFOFIOLMMED-CABCVRRESA-N 1 0 340.427 1.890 50 30 EDEARO CN(C)c1noc(CNC2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000191901552 529818822 /nfs/dbraw/zinc/81/88/22/529818822.db2.gz MZHYGGITKAXMQW-UHFFFAOYSA-N 1 0 340.431 1.761 50 30 EDEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](Cc2ccc(C(N)=O)cc2)C1 ZINC000065475320 201154092 /nfs/dbraw/zinc/15/40/92/201154092.db2.gz MKHAAEBCJSXHIZ-HNNXBMFYSA-N 1 0 335.411 1.986 50 30 EDEARO COC(=O)[C@]12O[C@]13C[C@H](c1ccc(C)cc1C)[N@H+](C)C[C@@]3(C)OC2=O ZINC000230274369 242255973 /nfs/dbraw/zinc/25/59/73/242255973.db2.gz YXVJIMLLOWNOQQ-DQEVTTJGSA-N 1 0 345.395 1.676 50 30 EDEARO N#Cc1ccc(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)cc1 ZINC000072425272 203221129 /nfs/dbraw/zinc/22/11/29/203221129.db2.gz PBAHJOAMGPWCNE-ZWKOTPCHSA-N 1 0 327.428 1.754 50 30 EDEARO CCN1CC[NH+](C[C@@H](C)CNC(=O)CCc2ccc(C#N)cc2)CC1 ZINC000075572750 203317833 /nfs/dbraw/zinc/31/78/33/203317833.db2.gz WCFMLQBPKOXXNV-KRWDZBQOSA-N 1 0 342.487 1.881 50 30 EDEARO CC[NH+]=C(NCc1ccsc1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000095439093 275803673 /nfs/dbraw/zinc/80/36/73/275803673.db2.gz GBXJAYZOHQBXJD-MRXNPFEDSA-N 1 0 336.505 1.868 50 30 EDEARO C[C@@H]1CN([C@@H](CNC(=[NH2+])N2CCOCC2)c2cccs2)CCO1 ZINC000252479555 288246745 /nfs/dbraw/zinc/24/67/45/288246745.db2.gz BHLRNYRLDRAJMP-KGLIPLIRSA-N 1 0 338.477 1.157 50 30 EDEARO CCCCCCCCn1c(NCC[NH3+])nc2c1c(=O)[nH]c(=O)n2C ZINC000002250313 440858971 /nfs/dbraw/zinc/85/89/71/440858971.db2.gz WDLWJLPLZYLKRN-UHFFFAOYSA-N 1 0 336.440 1.154 50 30 EDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccncc1 ZINC000006812716 441018405 /nfs/dbraw/zinc/01/84/05/441018405.db2.gz GJBMAWFZEFHANN-IDTYTIONSA-N 1 0 341.367 1.658 50 30 EDEARO C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CCOCC2 ZINC000097942784 441147467 /nfs/dbraw/zinc/14/74/67/441147467.db2.gz GRRNUCQITQDCPA-QGZVFWFLSA-N 1 0 327.428 1.989 50 30 EDEARO CC(=O)N1CCCN([C@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@H]2C)CC1 ZINC000084714474 441415482 /nfs/dbraw/zinc/41/54/82/441415482.db2.gz QNYXDBVWWKYKCX-UZLBHIALSA-N 1 0 340.471 1.933 50 30 EDEARO COc1ccc(CNC(=O)CON=C(N)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000065552491 441457030 /nfs/dbraw/zinc/45/70/30/441457030.db2.gz MEXOGKLGBKFPNF-AWEZNQCLSA-N 1 0 348.447 1.475 50 30 EDEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](CC(=O)NC3(C#N)CCCC3)C2)n1 ZINC000069841425 442051517 /nfs/dbraw/zinc/05/15/17/442051517.db2.gz OKFFZYRCSFGQOB-INIZCTEOSA-N 1 0 344.463 1.560 50 30 EDEARO CN(C)[C@H](CNC(=[NH2+])N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000183891425 442973355 /nfs/dbraw/zinc/97/33/55/442973355.db2.gz AZBKVIJVFZZOAU-CQSZACIVSA-N 1 0 344.381 1.955 50 30 EDEARO N#Cc1ccccc1N1CCN(c2cc([C@H]3C[C@H]([NH3+])C3)nc(N)n2)CC1 ZINC000252518180 443041295 /nfs/dbraw/zinc/04/12/95/443041295.db2.gz AFSNFDHOOLJYCW-SHTZXODSSA-N 1 0 349.442 1.462 50 30 EDEARO C[NH+]=C(NCc1ccco1)NCc1ccnc(O[C@H]2CCOC2)c1 ZINC000253418353 443063031 /nfs/dbraw/zinc/06/30/31/443063031.db2.gz WGMQWCSFUGJVKV-HNNXBMFYSA-N 1 0 330.388 1.708 50 30 EDEARO Cc1cccc(S(=O)(=O)N[C@@H]2C[NH2+]C[C@H]2c2ccccc2)c1C#N ZINC000571424044 321386718 /nfs/dbraw/zinc/38/67/18/321386718.db2.gz TVYYFFBTBYYKTC-DLBZAZTESA-N 1 0 341.436 1.901 50 30 EDEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH2+]CC2 ZINC000299767309 444137631 /nfs/dbraw/zinc/13/76/31/444137631.db2.gz JSTDZIWQTKSYAU-MSOLQXFVSA-N 1 0 330.428 1.696 50 30 EDEARO C[C@@H]1CN(C(C)(C)CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)C[C@H](C)O1 ZINC000328586696 444387313 /nfs/dbraw/zinc/38/73/13/444387313.db2.gz GQOIAUNIXVHROB-XHSDSOJGSA-N 1 0 338.496 1.221 50 30 EDEARO C[C@@H]1CC[C@H]2[C@@H](C[NH+]3CCN(C)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020411494 212127341 /nfs/dbraw/zinc/12/73/41/212127341.db2.gz KQIOCJKZEHBBAM-BONJLBFOSA-N 1 0 348.487 1.759 50 30 EDEARO CCC#CC[NH+]1CCC(c2nnc(Cn3ccnc3C)n2C)CC1 ZINC000092037477 218108038 /nfs/dbraw/zinc/10/80/38/218108038.db2.gz CXWZCTUROGLJHA-UHFFFAOYSA-N 1 0 326.448 1.961 50 30 EDEARO CN1CCC([NH+]2CCC(CNC(=O)c3cc(C#N)c[nH]3)CC2)CC1 ZINC000426395915 254490461 /nfs/dbraw/zinc/49/04/61/254490461.db2.gz GLUAVZZHYKPYNT-UHFFFAOYSA-N 1 0 329.448 1.422 50 30 EDEARO CN1CCc2c(C#N)c(NCC[NH+](C)C)nc(N3CCCC3)c2C1 ZINC000005793392 440968535 /nfs/dbraw/zinc/96/85/35/440968535.db2.gz NEKKTMANBVGMIO-UHFFFAOYSA-N 1 0 328.464 1.515 50 30 EDEARO C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000072281851 441219276 /nfs/dbraw/zinc/21/92/76/441219276.db2.gz ZBZOIMHHPLERLE-GFCCVEGCSA-N 1 0 348.834 1.562 50 30 EDEARO C[C@H](C(N)=O)[N@@H+]1CCC=C(CCNC(=O)c2cccc(C#N)c2)C1 ZINC000065526649 441452542 /nfs/dbraw/zinc/45/25/42/441452542.db2.gz PSVJGEYGSYJAEG-CYBMUJFWSA-N 1 0 326.400 1.184 50 30 EDEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)CC1 ZINC000065574989 441461850 /nfs/dbraw/zinc/46/18/50/441461850.db2.gz NKHGJCIDGQTFMS-UHFFFAOYSA-N 1 0 345.418 1.325 50 30 EDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cccc(OC)c1OC ZINC000036097156 441606520 /nfs/dbraw/zinc/60/65/20/441606520.db2.gz CCEOXHZDMBMNSH-INIZCTEOSA-N 1 0 337.416 1.163 50 30 EDEARO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)c1cccc(C#N)c1 ZINC000069560555 441974362 /nfs/dbraw/zinc/97/43/62/441974362.db2.gz XJWUOUCICVJWAT-MRXNPFEDSA-N 1 0 328.416 1.231 50 30 EDEARO N#CCC[C@H](C#N)CN1C(=O)[C@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1=O ZINC000195555979 443031339 /nfs/dbraw/zinc/03/13/39/443031339.db2.gz AUCCAHGUNMKOEU-IKGGRYGDSA-N 1 0 336.395 1.547 50 30 EDEARO C=CCNC(=O)[C@@H]1CCC[N@H+](Cc2ccncc2)CCC(=O)NCC1 ZINC000257196227 443123417 /nfs/dbraw/zinc/12/34/17/443123417.db2.gz XVJVIHOUQGHKLS-QGZVFWFLSA-N 1 0 344.459 1.492 50 30 EDEARO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CNC(=O)c3cccc(F)c3)[C@@H]2C1 ZINC000329037574 444453762 /nfs/dbraw/zinc/45/37/62/444453762.db2.gz RRUVODHLKTZLCO-CABCVRRESA-N 1 0 335.379 1.062 50 30 EDEARO N#Cc1ccc(S(=O)(=O)NCC2CC[NH+]([C@@H]3CCOC3)CC2)cc1 ZINC000575608135 447868891 /nfs/dbraw/zinc/86/88/91/447868891.db2.gz QTVMKBIXAWFFTJ-MRXNPFEDSA-N 1 0 349.456 1.337 50 30 EDEARO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000084281261 486254118 /nfs/dbraw/zinc/25/41/18/486254118.db2.gz RVPSPGWKZUHJSL-KRWDZBQOSA-N 1 0 339.399 1.873 50 30 EDEARO C[C@@](C#N)(NC(=O)CN1CC[NH+](CCc2cccs2)CC1)C1CC1 ZINC000058135755 525738183 /nfs/dbraw/zinc/73/81/83/525738183.db2.gz BICQKRUOPWIUBX-SFHVURJKSA-N 1 0 346.500 1.717 50 30 EDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@H](CCc2cccc(F)c2)C1 ZINC000014952904 527194220 /nfs/dbraw/zinc/19/42/20/527194220.db2.gz BIACVQBJOMKLBV-CQSZACIVSA-O 1 0 334.371 1.678 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000069843228 202293608 /nfs/dbraw/zinc/29/36/08/202293608.db2.gz ZWXVWNZTWKFXQZ-IRXDYDNUSA-N 1 0 341.415 1.302 50 30 EDEARO Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000076051557 202385530 /nfs/dbraw/zinc/38/55/30/202385530.db2.gz CEKCTJWKSVZUMJ-CXAGYDPISA-N 1 0 331.464 1.755 50 30 EDEARO CN(CC1CC1)C(=O)C[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065477976 201153525 /nfs/dbraw/zinc/15/35/25/201153525.db2.gz ZOWMPGAWJJTTPO-HNNXBMFYSA-N 1 0 327.432 1.555 50 30 EDEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN(C)C)[C@H]3[C@@H]3O[C@]312 ZINC000020112063 212103355 /nfs/dbraw/zinc/10/33/55/212103355.db2.gz GGYOTCZVVQRMSK-CZXYUPSJSA-N 1 0 336.476 1.663 50 30 EDEARO CN(C)C(=[NH+]CCNS(=O)(=O)c1cccc(Cl)c1)N(C)C ZINC000097001240 203904541 /nfs/dbraw/zinc/90/45/41/203904541.db2.gz VEPUDLJTKUCHDH-UHFFFAOYSA-N 1 0 332.857 1.098 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N2C[C@@H](C)O[C@]3(CCOC3)C2)CC1 ZINC000241693903 277775343 /nfs/dbraw/zinc/77/53/43/277775343.db2.gz QIRZUBKDSLBPIY-CRAIPNDOSA-N 1 0 337.464 1.616 50 30 EDEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1CCO ZINC000005006250 281208715 /nfs/dbraw/zinc/20/87/15/281208715.db2.gz XKLSXXXOSZMBIX-SFHVURJKSA-O 1 0 340.403 1.105 50 30 EDEARO CC(C)Oc1ccc(/C=N/n2nnnc2N)cc1C[NH+]1CCCC1 ZINC000012401648 441132268 /nfs/dbraw/zinc/13/22/68/441132268.db2.gz PYITVEMMFOQZJS-VCHYOVAHSA-N 1 0 329.408 1.521 50 30 EDEARO CC(C)N1CCc2c(C#N)c(NCC[NH+](C)C)n3cnnc3c2C1 ZINC000012408483 441132358 /nfs/dbraw/zinc/13/23/58/441132358.db2.gz CPMCWMVALMPUGA-UHFFFAOYSA-N 1 0 327.436 1.341 50 30 EDEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000058281666 441170773 /nfs/dbraw/zinc/17/07/73/441170773.db2.gz MZBOFRLZDYXZSZ-LXZKKBNFSA-N 1 0 329.400 1.305 50 30 EDEARO C[NH+]=C(NCc1ccc(C(=O)N(C)C(C)C)cc1)N[C@@H](C)COC ZINC000075611929 441542132 /nfs/dbraw/zinc/54/21/32/441542132.db2.gz YJHVNNONGDMBPR-AWEZNQCLSA-N 1 0 334.464 1.867 50 30 EDEARO CCC#CC[NH+]1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1 ZINC000077540108 441800490 /nfs/dbraw/zinc/80/04/90/441800490.db2.gz OKRWSNBFNSKYRL-UHFFFAOYSA-N 1 0 345.491 1.365 50 30 EDEARO C[N@@H+]1CCCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000095380180 441916765 /nfs/dbraw/zinc/91/67/65/441916765.db2.gz MYQUROUHJFPBAX-INIZCTEOSA-N 1 0 327.432 1.476 50 30 EDEARO CC1CC[NH+](CC(=O)Nc2ccc(-n3cc(C#N)c(N)n3)cc2)CC1 ZINC000095966537 441963068 /nfs/dbraw/zinc/96/30/68/441963068.db2.gz AHPHGCSVIPBXRU-UHFFFAOYSA-N 1 0 338.415 1.997 50 30 EDEARO CC[NH+]=C(NCc1cccc(C)n1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000096484801 442140354 /nfs/dbraw/zinc/14/03/54/442140354.db2.gz DFHRLGDYEXAZAW-QGZVFWFLSA-N 1 0 345.491 1.510 50 30 EDEARO N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2[C@H]3CCCC[N@H+]3C[C@H]2C1 ZINC000252672212 443046820 /nfs/dbraw/zinc/04/68/20/443046820.db2.gz PONBLOROSVSBCJ-DUVNUKRYSA-N 1 0 349.431 1.802 50 30 EDEARO C[C@@H]1[C@H]([NH+]2CCCC2)CCN1C(=O)NCC1([S@](C)=O)CCC1 ZINC000329533004 444617678 /nfs/dbraw/zinc/61/76/78/444617678.db2.gz XQMLWVIOZOUZPB-SOHPYSCWSA-N 1 0 327.494 1.760 50 30 EDEARO C=C(C)C(=O)OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000032501383 518587926 /nfs/dbraw/zinc/58/79/26/518587926.db2.gz PXOYTVVOIRXJBS-INIZCTEOSA-N 1 0 334.416 1.297 50 30 EDEARO C=CCc1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1OC ZINC000020727033 519127528 /nfs/dbraw/zinc/12/75/28/519127528.db2.gz BYRFUPHAVYIGGF-UHFFFAOYSA-N 1 0 331.460 1.791 50 30 EDEARO C=CCn1cc(C[NH2+]C[C@@H]2CCN(c3cnn(C)c(=O)c3)C2)c(C)n1 ZINC000055119516 519280837 /nfs/dbraw/zinc/28/08/37/519280837.db2.gz RVKMVUJNXMEKEI-HNNXBMFYSA-N 1 0 342.447 1.087 50 30 EDEARO CCN(CCNC(NCc1nncn1C)=[NH+]C)c1cccc(C)c1 ZINC000095397087 521044426 /nfs/dbraw/zinc/04/44/26/521044426.db2.gz LGXVAWSXLZKBQC-UHFFFAOYSA-N 1 0 329.452 1.315 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(c3cn[nH]c3)CC2)cc1 ZINC000065590216 201156328 /nfs/dbraw/zinc/15/63/28/201156328.db2.gz WCCWBCIFRYAJMU-QGZVFWFLSA-N 1 0 326.400 1.901 50 30 EDEARO Cn1nnc2c[n+](CC(=O)c3ccc(Br)cc3)ccc21 ZINC000003002391 201554621 /nfs/dbraw/zinc/55/46/21/201554621.db2.gz KOAXHELKZSZABV-UHFFFAOYSA-N 1 0 332.181 1.901 50 30 EDEARO CC[C@@H](CO)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000004044508 205675587 /nfs/dbraw/zinc/67/55/87/205675587.db2.gz NYMVCEGUDVJZHD-SOUVDZERSA-N 1 0 337.460 1.872 50 30 EDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012421446 207144416 /nfs/dbraw/zinc/14/44/16/207144416.db2.gz CTZJGHWESIGKAA-PXNSSMCTSA-N 1 0 346.471 1.997 50 30 EDEARO C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000253397721 289237632 /nfs/dbraw/zinc/23/76/32/289237632.db2.gz PXIBTKBHENJYGM-HUUCEWRRSA-N 1 0 328.482 1.273 50 30 EDEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000058281697 441170644 /nfs/dbraw/zinc/17/06/44/441170644.db2.gz ZCWWJUAGRWVRNF-CYBMUJFWSA-N 1 0 327.388 1.722 50 30 EDEARO COc1ccc(OCC(=O)ONC(=[NH2+])c2ccc(OC)cc2)cc1 ZINC000013635659 441162746 /nfs/dbraw/zinc/16/27/46/441162746.db2.gz FYKSUAVLSLEKNU-UHFFFAOYSA-N 1 0 330.340 1.946 50 30 EDEARO COc1c([C@@H]2CCC[N@@H+]2CCC(=O)N(CC#N)CC#N)c(C)nn1C ZINC000072253797 441209071 /nfs/dbraw/zinc/20/90/71/441209071.db2.gz KJAXNJJLGHYODM-AWEZNQCLSA-N 1 0 344.419 1.140 50 30 EDEARO C[N@H+](CCn1cc(C#N)cn1)C[C@@H](c1cccs1)N1CCOCC1 ZINC000072296412 441224492 /nfs/dbraw/zinc/22/44/92/441224492.db2.gz MMONYEFKTNXTSM-INIZCTEOSA-N 1 0 345.472 1.822 50 30 EDEARO C[C@@H](CNC(NCc1cccs1)=[NH+][C@H]1C[C@H]1C)N1CCOCC1 ZINC000107047956 441398154 /nfs/dbraw/zinc/39/81/54/441398154.db2.gz FHLOXEQUUCKHEB-YCPHGPKFSA-N 1 0 336.505 1.912 50 30 EDEARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CCOc3cccc(C#N)c3)C2)C1=O ZINC000084597359 441407922 /nfs/dbraw/zinc/40/79/22/441407922.db2.gz VJKYGRNRNWJFLR-GOSISDBHSA-N 1 0 342.399 1.342 50 30 EDEARO C[C@@H](C#N)CN(C)C(=O)NCc1ccc(N2CCC[N@H+](C)CC2)nc1 ZINC000065604629 441468264 /nfs/dbraw/zinc/46/82/64/441468264.db2.gz KUHQHOJMIRBONA-HNNXBMFYSA-N 1 0 344.463 1.525 50 30 EDEARO N#CC1(C(=O)NC[C@H]2CC[N@H+](CCc3ccccc3)C2)CCOCC1 ZINC000109143331 441490439 /nfs/dbraw/zinc/49/04/39/441490439.db2.gz OQUWTCZDMYVOBH-GOSISDBHSA-N 1 0 341.455 1.988 50 30 EDEARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3cc(C#N)ccc3F)C[C@@H]2C)CC1 ZINC000076055304 441588889 /nfs/dbraw/zinc/58/88/89/441588889.db2.gz AAOBDRVPHBQHBX-LIRRHRJNSA-N 1 0 344.434 1.682 50 30 EDEARO CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CC[N@H+](C)C[C@@H]1C ZINC000089969261 441607844 /nfs/dbraw/zinc/60/78/44/441607844.db2.gz MUUSZVIVZUXUFN-AWEZNQCLSA-N 1 0 332.423 1.682 50 30 EDEARO C[C@@H]1C[N@@H+](C[C@@H]2CN(Cc3ccccc3C#N)C[C@@H]2CO)C[C@H](C)O1 ZINC000091793135 441743398 /nfs/dbraw/zinc/74/33/98/441743398.db2.gz DPRSLFSAWFPYGL-WOUAJJJCSA-N 1 0 343.471 1.708 50 30 EDEARO C[NH+](C)CCN(CCO)C(=O)c1cccc(-c2ccc(C#N)nc2)c1 ZINC000426424174 447441668 /nfs/dbraw/zinc/44/16/68/447441668.db2.gz AYCZKGSAIFRSAB-UHFFFAOYSA-N 1 0 338.411 1.616 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCC(Cn3cccn3)CC2)cc1 ZINC000069413742 441928176 /nfs/dbraw/zinc/92/81/76/441928176.db2.gz GEVJPFOKOPTCKN-SFHVURJKSA-N 1 0 340.427 1.907 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCN(Cc3ccon3)CC2)CC1 ZINC000096439938 442131141 /nfs/dbraw/zinc/13/11/41/442131141.db2.gz GINJOPGRDTWTRR-UHFFFAOYSA-N 1 0 347.463 1.542 50 30 EDEARO CC[N@H+](C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 ZINC000170616437 442236931 /nfs/dbraw/zinc/23/69/31/442236931.db2.gz PTRHDDBKYRSXEL-GFCCVEGCSA-N 1 0 327.837 1.926 50 30 EDEARO N#Cc1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)ccc1Cl ZINC000247511957 442858594 /nfs/dbraw/zinc/85/85/94/442858594.db2.gz PWBRWFXPOMZISY-LBPRGKRZSA-N 1 0 325.821 1.680 50 30 EDEARO C=C(C)CS(=O)(=O)N1CCN(c2ccc(C[NH+](C)C)cn2)CC1 ZINC000189619915 442985671 /nfs/dbraw/zinc/98/56/71/442985671.db2.gz DFBDZNAMQDJPKT-UHFFFAOYSA-N 1 0 338.477 1.171 50 30 EDEARO Cc1cc(N2CCn3nc([C@@H](O)C[NH+](C)C)cc3C2)nc(C)c1C#N ZINC000222515255 443078449 /nfs/dbraw/zinc/07/84/49/443078449.db2.gz GUAHQZMWVLBSHN-KRWDZBQOSA-N 1 0 340.431 1.382 50 30 EDEARO CC(C)NS(=O)(=O)c1cc(C#N)ccc1N1CC[C@@H]([NH+](C)C)C1 ZINC000225511792 443108971 /nfs/dbraw/zinc/10/89/71/443108971.db2.gz QSTPVXIBRFYJHE-CQSZACIVSA-N 1 0 336.461 1.385 50 30 EDEARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)Nc1ccc2c(c1)OCC(=O)N2C ZINC000328588328 444388227 /nfs/dbraw/zinc/38/82/27/444388227.db2.gz NVPMVSQIIBHJGA-OCCSQVGLSA-N 1 0 344.415 1.756 50 30 EDEARO C=CCN1CC[C@@]2(C[N@H+](CCCSC)CCN2C)CCC1=O ZINC000216718909 485630951 /nfs/dbraw/zinc/63/09/51/485630951.db2.gz QLVYQVMXBWMIKE-QGZVFWFLSA-N 1 0 325.522 1.924 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@H]3OCCC[C@@H]3C2)CC1 ZINC000091594910 485916118 /nfs/dbraw/zinc/91/61/18/485916118.db2.gz YMVQOJWZNQNWMH-FGTMMUONSA-N 1 0 348.491 1.180 50 30 EDEARO C[N@H+](CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)C1CCC1 ZINC000095987279 529827800 /nfs/dbraw/zinc/82/78/00/529827800.db2.gz UFSZVESMNMDXKU-HNNXBMFYSA-N 1 0 332.473 1.941 50 30 EDEARO Cc1nc(CN2CCC[C@H]([NH2+]CCOc3cccc(C#N)c3)C2)no1 ZINC000075130871 202374420 /nfs/dbraw/zinc/37/44/20/202374420.db2.gz LXFXCIHBMBOHDS-INIZCTEOSA-N 1 0 341.415 1.883 50 30 EDEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](Cc3cccc(C(N)=O)c3)C2)nc1 ZINC000065474109 201154660 /nfs/dbraw/zinc/15/46/60/201154660.db2.gz DQDVLLUSCQRBTP-INIZCTEOSA-N 1 0 335.411 1.986 50 30 EDEARO CC(C)N(C)S(=O)(=O)c1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000097001328 203904520 /nfs/dbraw/zinc/90/45/20/203904520.db2.gz KWQKFRVCFJMPEB-UHFFFAOYSA-N 1 0 340.493 1.695 50 30 EDEARO C[NH+]=C(NCc1ccco1)NC[C@@H](c1ccc(C)o1)N1CCOCC1 ZINC000084195140 217585091 /nfs/dbraw/zinc/58/50/91/217585091.db2.gz SRXVXYLRBSCRFH-INIZCTEOSA-N 1 0 346.431 1.920 50 30 EDEARO C=CCN1CC[C@]2(CN(c3nccnc3OC)CC[N@@H+]2C)CCC1=O ZINC000091746507 218058436 /nfs/dbraw/zinc/05/84/36/218058436.db2.gz KXYVRBRCGUGENE-SFHVURJKSA-N 1 0 345.447 1.174 50 30 EDEARO N#Cc1c(N2CCC[N@@H+](C3CCOCC3)CC2)nc2ccccn12 ZINC000096501088 218877357 /nfs/dbraw/zinc/87/73/57/218877357.db2.gz NOUDVOZVOBFDLN-UHFFFAOYSA-N 1 0 325.416 1.897 50 30 EDEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340676 440949320 /nfs/dbraw/zinc/94/93/20/440949320.db2.gz SUVFSPIJTRWIGH-KRWDZBQOSA-N 1 0 344.459 1.308 50 30 EDEARO CCOC(=O)[C@H]1CCC[N@H+](C[C@H](O)COc2ccc(CC#N)cc2)C1 ZINC000008429014 441092687 /nfs/dbraw/zinc/09/26/87/441092687.db2.gz CMWIJCXELGWJAU-IRXDYDNUSA-N 1 0 346.427 1.767 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000071847743 441169440 /nfs/dbraw/zinc/16/94/40/441169440.db2.gz VDCIGZHKHZCUPV-GOSISDBHSA-N 1 0 339.439 1.249 50 30 EDEARO C=CCN1CC[C@@]2(CN(c3cc(C#N)ccn3)CC[N@H+]2C)CCC1=O ZINC000107403430 441415814 /nfs/dbraw/zinc/41/58/14/441415814.db2.gz WVSFDBWUFXMBQC-LJQANCHMSA-N 1 0 339.443 1.642 50 30 EDEARO C[C@@H](CNC(=O)NCCCc1[nH]nc(N)c1C#N)[N@@H+]1CCC[C@H](C)C1 ZINC000065584929 441463921 /nfs/dbraw/zinc/46/39/21/441463921.db2.gz WYLWONBGJNDECA-STQMWFEESA-N 1 0 347.467 1.216 50 30 EDEARO C=CCn1ncc(C[N@@H+]2CCC[C@@H](CNC(=O)C(F)F)C2)c1C ZINC000067841722 441686817 /nfs/dbraw/zinc/68/68/17/441686817.db2.gz QCJFHASKRGHGKT-ZDUSSCGKSA-N 1 0 326.391 1.971 50 30 EDEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](C)C[N@@H+](C)CC)CC2 ZINC000091305273 441693707 /nfs/dbraw/zinc/69/37/07/441693707.db2.gz OWNLPUCYPDMTIJ-INIZCTEOSA-N 1 0 335.492 1.991 50 30 EDEARO C=C(C)CN(CC)C(=O)[C@H](C)[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000078897001 441989918 /nfs/dbraw/zinc/98/99/18/441989918.db2.gz COSNXWPVMJZGPQ-SOUVJXGZSA-N 1 0 345.509 1.059 50 30 EDEARO C[NH+]=C(NCCc1ccco1)N1CCN(c2cc(C)ccn2)CC1 ZINC000097377835 442192255 /nfs/dbraw/zinc/19/22/55/442192255.db2.gz SAVSMMXTESODOE-UHFFFAOYSA-N 1 0 327.432 1.923 50 30 EDEARO CN(C)C(=[NH2+])NCCC(=O)N(C)Cc1ccccc1Br ZINC000178572193 442445204 /nfs/dbraw/zinc/44/52/04/442445204.db2.gz NFTJXVFFGMQIHK-UHFFFAOYSA-N 1 0 341.253 1.674 50 30 EDEARO C[C@H]1CN([C@@H](CNC(=[NH2+])N2CCOCC2)c2cccs2)CCO1 ZINC000252479554 443026350 /nfs/dbraw/zinc/02/63/50/443026350.db2.gz BHLRNYRLDRAJMP-KBPBESRZSA-N 1 0 338.477 1.157 50 30 EDEARO COc1ccc([C@@H](CNC(=[NH2+])N(C)C2CC2)N2CCOCC2)cc1 ZINC000195559270 443033302 /nfs/dbraw/zinc/03/33/02/443033302.db2.gz GKDUNKCZEBTAEI-QGZVFWFLSA-N 1 0 332.448 1.477 50 30 EDEARO CN(C)C(=O)CNC(=[NH+]C1CCCC1)N1CC[C@@H]2OCCC[C@@H]2C1 ZINC000195563372 443033344 /nfs/dbraw/zinc/03/33/44/443033344.db2.gz HJUPIFJDDAZDBO-ZBFHGGJFSA-N 1 0 336.480 1.464 50 30 EDEARO N#C[C@H]1CN(C(=O)[C@H]2CC[N@@H+](C3CCCCC3)C2)CCN1C1CC1 ZINC000221828113 443073431 /nfs/dbraw/zinc/07/34/31/443073431.db2.gz KXMMWNMCZOYQOB-YJBOKZPZSA-N 1 0 330.476 1.840 50 30 EDEARO C=CCN(CC(F)(F)F)C(=O)c1nnn(C2CC[NH2+]CC2)c1C ZINC000239619499 518761288 /nfs/dbraw/zinc/76/12/88/518761288.db2.gz BFBFEMPPKYRYQU-UHFFFAOYSA-N 1 0 331.342 1.702 50 30 EDEARO C=CCNC(=O)NC(=O)CN1CCC[N@H+](Cc2cccs2)CC1 ZINC000030210746 518906587 /nfs/dbraw/zinc/90/65/87/518906587.db2.gz SIQROLLCHTVQRN-UHFFFAOYSA-N 1 0 336.461 1.268 50 30 EDEARO C=CCNC(=O)NC(=O)CN1CCC[N@@H+](Cc2ccccc2C)CC1 ZINC000030153848 518906976 /nfs/dbraw/zinc/90/69/76/518906976.db2.gz IITSMGUBMXORTA-UHFFFAOYSA-N 1 0 344.459 1.515 50 30 EDEARO C=CCOc1ccc(C[NH2+]CCSc2nnnn2C)cc1OC ZINC000004998024 519034757 /nfs/dbraw/zinc/03/47/57/519034757.db2.gz LPTSSUGCNOLWOJ-UHFFFAOYSA-N 1 0 335.433 1.665 50 30 EDEARO C=CCNc1ccccc1C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067921046 215251782 /nfs/dbraw/zinc/25/17/82/215251782.db2.gz LZRDMBWDLUFRPM-BBRMVZONSA-N 1 0 330.432 1.351 50 30 EDEARO CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCCCCC1 ZINC000040051249 213255006 /nfs/dbraw/zinc/25/50/06/213255006.db2.gz BZSFMFFULMKITG-OAHLLOKOSA-N 1 0 347.463 1.268 50 30 EDEARO C=CCN1CC[C@]2(C[N@H+](CCCSC)CCN2C)CCC1=O ZINC000091656750 218040561 /nfs/dbraw/zinc/04/05/61/218040561.db2.gz QLVYQVMXBWMIKE-KRWDZBQOSA-N 1 0 325.522 1.924 50 30 EDEARO N#Cc1cccnc1N1CCN(c2nc(N)[nH+]c3c2CCCC3)CC1 ZINC000095370475 218303450 /nfs/dbraw/zinc/30/34/50/218303450.db2.gz BORTXHQFKHITAN-UHFFFAOYSA-N 1 0 335.415 1.531 50 30 EDEARO CC1CCN(C(=O)C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)CC1 ZINC000065502594 441446857 /nfs/dbraw/zinc/44/68/57/441446857.db2.gz KEARKEOHLLELAK-INIZCTEOSA-N 1 0 341.459 1.946 50 30 EDEARO COc1ccc(F)cc1S(=O)(=O)NCC#CC[NH+]1CCCCC1 ZINC000075164803 441506183 /nfs/dbraw/zinc/50/61/83/441506183.db2.gz SPARMQPPZYLNHA-UHFFFAOYSA-N 1 0 340.420 1.602 50 30 EDEARO C[C@@H](Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N(C)CCC#N ZINC000079029723 442011035 /nfs/dbraw/zinc/01/10/35/442011035.db2.gz KSJZAKSFWLXSKE-MRXNPFEDSA-N 1 0 344.459 1.734 50 30 EDEARO CNC(=O)NC(=O)CC[NH+]1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000096404055 442113910 /nfs/dbraw/zinc/11/39/10/442113910.db2.gz FXHXEAWZAJCZSX-UHFFFAOYSA-N 1 0 330.388 1.247 50 30 EDEARO Cc1nnc2n1C[C@@H]([NH2+][C@H](C)C(=O)Nc1sccc1C#N)CC2 ZINC000097199453 442182747 /nfs/dbraw/zinc/18/27/47/442182747.db2.gz ZMMNFORVBAFOCR-SKDRFNHKSA-N 1 0 330.417 1.451 50 30 EDEARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000170603775 442235054 /nfs/dbraw/zinc/23/50/54/442235054.db2.gz GCMBMSTWGMIHMT-JKSUJKDBSA-N 1 0 326.400 1.582 50 30 EDEARO CN(C)C(=[NH2+])NCc1ccc(S(=O)(=O)N2CCCCC2)s1 ZINC000225545649 443112131 /nfs/dbraw/zinc/11/21/31/443112131.db2.gz PDMAKBHFFBENFU-UHFFFAOYSA-N 1 0 330.479 1.299 50 30 EDEARO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000348800198 445388955 /nfs/dbraw/zinc/38/89/55/445388955.db2.gz HBGSJMNSLGXVME-HZPDHXFCSA-N 1 0 349.406 1.989 50 30 EDEARO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1)C1CC1 ZINC000047980434 525738025 /nfs/dbraw/zinc/73/80/25/525738025.db2.gz DMHHTFPGWXWPJP-KSSFIOAISA-N 1 0 332.448 1.033 50 30 EDEARO N#Cc1ccc(C[NH2+]C[C@H](O)COc2ccc3c(c2)OCO3)cc1 ZINC000067975916 215264970 /nfs/dbraw/zinc/26/49/70/215264970.db2.gz RCZSKIYGXGINHR-HNNXBMFYSA-N 1 0 326.352 1.816 50 30 EDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012421448 211374307 /nfs/dbraw/zinc/37/43/07/211374307.db2.gz CTZJGHWESIGKAA-XLIONFOSSA-N 1 0 346.471 1.997 50 30 EDEARO CC1(C)CN(c2cccc(C#N)n2)CC[C@@]1(O)C[NH+]1CCOCC1 ZINC000091440927 218006316 /nfs/dbraw/zinc/00/63/16/218006316.db2.gz GNUGALLMWFMTCK-GOSISDBHSA-N 1 0 330.432 1.253 50 30 EDEARO CN(C)[C@@H](C[NH2+]C[C@H]1CNc2c(C#N)cnn2C1)c1cccs1 ZINC000065593686 276826632 /nfs/dbraw/zinc/82/66/32/276826632.db2.gz WTMDVUAHXIEDII-JSGCOSHPSA-N 1 0 330.461 1.750 50 30 EDEARO COCC[N@@H+]1CCN(CCC(=O)Nc2sccc2C#N)C[C@@H]1C ZINC000071864739 441174015 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N#Cc1cccc(OCC[N@H+]2CCC[C@@H]2C(=O)N2CCSCC2)c1 ZINC000065554924 441458898 /nfs/dbraw/zinc/45/88/98/441458898.db2.gz SUTZJAZRZNLWBT-QGZVFWFLSA-N 1 0 345.468 1.977 50 30 EDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCN2CCCCCC2=O)CC1 ZINC000069584473 441981571 /nfs/dbraw/zinc/98/15/71/441981571.db2.gz KCLWJEFNFDINDZ-UHFFFAOYSA-N 1 0 336.480 1.729 50 30 EDEARO C#CC[NH+]1CCC(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)CC1 ZINC000170599962 442233739 /nfs/dbraw/zinc/23/37/39/442233739.db2.gz MNCFKEOXEMLEQR-INIZCTEOSA-N 1 0 338.810 1.974 50 30 EDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]C(C)(CO)CO)[C@H]3C[C@H]12 ZINC000004040925 277812480 /nfs/dbraw/zinc/81/24/80/277812480.db2.gz ZPFGPEQHANNUMR-XSDHEKCYSA-N 1 0 337.460 1.634 50 30 EDEARO C#CCN1CCCC[C@H]1C(=O)NCc1cccc(OCC[NH+](C)C)c1 ZINC000058341488 441181807 /nfs/dbraw/zinc/18/18/07/441181807.db2.gz BOVBPJLMLAKSTK-IBGZPJMESA-N 1 0 343.471 1.731 50 30 EDEARO CS(=O)(=O)N(CC(F)(F)F)C1CC[NH+](CCCCC#N)CC1 ZINC000071903177 441191197 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CCc1cc(C#N)ccc1NC(=O)NCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000095502784 441940143 /nfs/dbraw/zinc/94/01/43/441940143.db2.gz WSWBRKYMIWSZRE-HNNXBMFYSA-N 1 0 343.431 1.439 50 30 EDEARO N#Cc1cccc(NC(=O)N2CC[N@H+](CC3CC3)[C@H](CCO)C2)c1 ZINC000095520327 441945305 /nfs/dbraw/zinc/94/53/05/441945305.db2.gz CWMAVERDCDGRDN-QGZVFWFLSA-N 1 0 328.416 1.869 50 30 EDEARO C=C(C)CN(CC)C(=O)[C@H](C)[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000078897008 441989214 /nfs/dbraw/zinc/98/92/14/441989214.db2.gz COSNXWPVMJZGPQ-KKUMJFAQSA-N 1 0 345.509 1.059 50 30 EDEARO C#CCOc1ccc(CC[NH2+]Cc2ccc(OCC(N)=O)cc2)cc1 ZINC000069703511 442016930 /nfs/dbraw/zinc/01/69/30/442016930.db2.gz WZCBIVFNTCBPHY-UHFFFAOYSA-N 1 0 338.407 1.895 50 30 EDEARO N#Cc1c2c(sc1NC(=O)C[NH2+][C@H]1CCc3ncnn3C1)CCC2 ZINC000069739579 442025630 /nfs/dbraw/zinc/02/56/30/442025630.db2.gz PCARFKQZHBTGMC-JTQLQIEISA-N 1 0 342.428 1.243 50 30 EDEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@@H]1CCN(CCCCO)C1=O ZINC000096663702 442148438 /nfs/dbraw/zinc/14/84/38/442148438.db2.gz NVDPHKHVKVBNCF-ZWKOTPCHSA-N 1 0 345.443 1.456 50 30 EDEARO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)NC1(C#N)CCCC1 ZINC000252463356 443024364 /nfs/dbraw/zinc/02/43/64/443024364.db2.gz AWZVCUNCUJIMPZ-KFWWJZLASA-N 1 0 333.432 1.745 50 30 EDEARO COc1ccc([C@H](CNC(=[NH2+])N(C)C2CC2)N2CCOCC2)cc1 ZINC000195559273 443032574 /nfs/dbraw/zinc/03/25/74/443032574.db2.gz GKDUNKCZEBTAEI-KRWDZBQOSA-N 1 0 332.448 1.477 50 30 EDEARO O=C(NCC1([NH+]2CCCCC2)CCOCC1)[C@H]1CCc2nncn2C1 ZINC000328883703 444387215 /nfs/dbraw/zinc/38/72/15/444387215.db2.gz MIIKOAXFZWPKPI-HNNXBMFYSA-N 1 0 347.463 1.832 50 30 EDEARO C[C@@](C#N)(NC(=O)CN1CC[NH+](CCc2ccccc2)CC1)C1CC1 ZINC000027576604 525737275 /nfs/dbraw/zinc/73/72/75/525737275.db2.gz LDKMLSYXHRSMRB-FQEVSTJZSA-N 1 0 340.471 1.655 50 30 EDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C)[NH+]1CCCC1 ZINC000052641321 214137676 /nfs/dbraw/zinc/13/76/76/214137676.db2.gz AOACXUXLFQAVRX-LBPRGKRZSA-N 1 0 330.432 1.397 50 30 EDEARO N#Cc1ccc(OCC[N@H+]2CCCC[C@H]2C(=O)N2CCOCC2)cc1 ZINC000066893661 215090856 /nfs/dbraw/zinc/09/08/56/215090856.db2.gz KNDONNMFOSYZRL-SFHVURJKSA-N 1 0 343.427 1.650 50 30 EDEARO Cn1cnnc1SCC[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000095531277 218433836 /nfs/dbraw/zinc/43/38/36/218433836.db2.gz WFRKKIKKXHPQJJ-UHFFFAOYSA-N 1 0 343.460 1.432 50 30 EDEARO Cc1cc(C)c(C#N)c(N2CCOC[C@@](O)(C[NH+]3CCCC3)C2)n1 ZINC000077536194 274682869 /nfs/dbraw/zinc/68/28/69/274682869.db2.gz GQGXTGULXFNMHN-GOSISDBHSA-N 1 0 330.432 1.234 50 30 EDEARO C[C@]1([C@H]2CCC[N@H+](CCOc3ccc(C#N)cc3)C2)NC(=O)NC1=O ZINC000072300825 441228137 /nfs/dbraw/zinc/22/81/37/441228137.db2.gz SMQYWJVCKKFNNT-KBXCAEBGSA-N 1 0 342.399 1.247 50 30 EDEARO N#CC1CCN(c2nc(-c3ccccn3)nc3c2CC[NH2+]CC3)CC1 ZINC000065398617 441425131 /nfs/dbraw/zinc/42/51/31/441425131.db2.gz QKWSCURTFDNGRP-UHFFFAOYSA-N 1 0 334.427 1.967 50 30 EDEARO C[C@@H](CC[NH+](C)C)NC(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000065473285 441441820 /nfs/dbraw/zinc/44/18/20/441441820.db2.gz YNHZGGIJBXJFJX-AWEZNQCLSA-N 1 0 330.436 1.125 50 30 EDEARO C[NH+](C)CC(C)(C)CNC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000076017794 441578349 /nfs/dbraw/zinc/57/83/49/441578349.db2.gz SXEYPFZSFVWHJT-UHFFFAOYSA-N 1 0 336.823 1.854 50 30 EDEARO N#Cc1cc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)c2ccccc2n1 ZINC000076062945 441591664 /nfs/dbraw/zinc/59/16/64/441591664.db2.gz PDQVUCVAPFOQNX-UHFFFAOYSA-N 1 0 349.438 1.851 50 30 EDEARO C=CCOC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1ccccc1 ZINC000036096719 441606134 /nfs/dbraw/zinc/60/61/34/441606134.db2.gz ITMNYHCKJULWRC-LJQANCHMSA-N 1 0 334.460 1.384 50 30 EDEARO CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H]2CC[N@H+](C)[C@@H](C)C2)CC1 ZINC000091589277 441716688 /nfs/dbraw/zinc/71/66/88/441716688.db2.gz MOWNVHRLPOTDLH-BZSNNMDCSA-N 1 0 349.523 1.093 50 30 EDEARO CC[NH+]=C(NCc1csc(N(C)C)n1)N1CC[C@H](COC)C1 ZINC000095965047 441963748 /nfs/dbraw/zinc/96/37/48/441963748.db2.gz XEMWEJANKVFUDI-LBPRGKRZSA-N 1 0 325.482 1.643 50 30 EDEARO CN(C(=O)C[N@@H+]1CCC[C@H](Cn2cncn2)C1)C1(C#N)CCCCC1 ZINC000069819715 442050748 /nfs/dbraw/zinc/05/07/48/442050748.db2.gz QOSWJQVPRFWRRO-INIZCTEOSA-N 1 0 344.463 1.675 50 30 EDEARO COc1ccc([C@H](CNC(=[NH2+])N2CCOCC2)N2CCCCC2)cc1 ZINC000097212320 442187527 /nfs/dbraw/zinc/18/75/27/442187527.db2.gz FSVBYAXNZATXDU-SFHVURJKSA-N 1 0 346.475 1.869 50 30 EDEARO C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H]([NH+]2CCCC2)CC1 ZINC000253397718 443055280 /nfs/dbraw/zinc/05/52/80/443055280.db2.gz PXIBTKBHENJYGM-CABCVRRESA-N 1 0 328.482 1.273 50 30 EDEARO C=CCNC(NCCCn1ccnc1)=[NH+]CC(C)(C)N1CCOCC1 ZINC000073801760 712007997 /nfs/dbraw/zinc/00/79/97/712007997.db2.gz BYDAKVZEAXNWQM-UHFFFAOYSA-N 1 0 348.495 1.105 50 30 EDEARO Cc1noc([C@H]2CCC[N@H+](C[C@H](O)COc3ccc(C#N)cc3)C2)n1 ZINC000052862294 214150951 /nfs/dbraw/zinc/15/09/51/214150951.db2.gz HGACTLXXQHSRKL-HOTGVXAUSA-N 1 0 342.399 1.869 50 30 EDEARO OCC#Cc1ccc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)s1 ZINC000055211649 214290320 /nfs/dbraw/zinc/29/03/20/214290320.db2.gz ISHYRKXNRZAIGT-CQSZACIVSA-N 1 0 328.441 1.641 50 30 EDEARO C[NH+](C)CC[C@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CCO1 ZINC000020514920 212142895 /nfs/dbraw/zinc/14/28/95/212142895.db2.gz OFHJPQYDKPKYQR-SFHVURJKSA-N 1 0 344.455 1.602 50 30 EDEARO CN(C(=O)c1cccc(CC#N)c1)[C@@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000095395409 218327483 /nfs/dbraw/zinc/32/74/83/218327483.db2.gz UXPAGNBKXWEXPP-LJQANCHMSA-N 1 0 340.471 1.993 50 30 EDEARO N#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071405611 294863853 /nfs/dbraw/zinc/86/38/53/294863853.db2.gz WEJFTMMKIHHRMC-WCQYABFASA-N 1 0 336.420 1.957 50 30 EDEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(c3cc[nH]n3)CC2)cc1 ZINC000058265346 441167532 /nfs/dbraw/zinc/16/75/32/441167532.db2.gz DDSYZBZQPPPKEW-MRXNPFEDSA-N 1 0 326.400 1.901 50 30 EDEARO C[NH+]1CCN(c2cc(CNC(=O)c3cccc(C#N)c3)ccn2)CC1 ZINC000048325314 441293378 /nfs/dbraw/zinc/29/33/78/441293378.db2.gz VNPWYRHOOFVGTK-UHFFFAOYSA-N 1 0 335.411 1.635 50 30 EDEARO CC(=O)N1CCCN([C@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]2C)CC1 ZINC000084714476 441415179 /nfs/dbraw/zinc/41/51/79/441415179.db2.gz QNYXDBVWWKYKCX-JXFKEZNVSA-N 1 0 340.471 1.933 50 30 EDEARO Cn1cc(C#N)cc1C(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000075106972 441494924 /nfs/dbraw/zinc/49/49/24/441494924.db2.gz OULFAPUOAYYTEK-UHFFFAOYSA-N 1 0 332.473 1.988 50 30 EDEARO N#Cc1ccc(OC[C@@H](O)CN2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000032768648 441570785 /nfs/dbraw/zinc/57/07/85/441570785.db2.gz HSVDDROCRFSAOM-PKOBYXMFSA-N 1 0 345.443 1.095 50 30 EDEARO CN(C(=O)C[N@@H+]1CCC[C@@H](Cn2cncn2)C1)C1(C#N)CCCCC1 ZINC000069819719 442050250 /nfs/dbraw/zinc/05/02/50/442050250.db2.gz QOSWJQVPRFWRRO-MRXNPFEDSA-N 1 0 344.463 1.675 50 30 EDEARO C[N@H+](CCNc1ccc(S(N)(=O)=O)cc1C#N)Cc1ccccc1 ZINC000096429229 442127983 /nfs/dbraw/zinc/12/79/83/442127983.db2.gz OBWOSLWOFYQGRU-UHFFFAOYSA-N 1 0 344.440 1.750 50 30 EDEARO CCC(=O)N1CC[C@H]([NH2+][C@H](C(N)=O)c2ccc(C#N)cc2)[C@H](CC)C1 ZINC000084736212 486282324 /nfs/dbraw/zinc/28/23/24/486282324.db2.gz GPBFYKGQTWPHKJ-HFTRVMKXSA-N 1 0 342.443 1.711 50 30 EDEARO C=CCn1nc(C)c(C[NH+]2CCC(c3nnc(CO)n3C)CC2)c1C ZINC000215196907 241110902 /nfs/dbraw/zinc/11/09/02/241110902.db2.gz WZQOBUVBOVIFNK-UHFFFAOYSA-N 1 0 344.463 1.686 50 30 EDEARO C=C(C)[C@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1 ZINC000375750702 258001845 /nfs/dbraw/zinc/00/18/45/258001845.db2.gz WIZYDIZXQRWIEA-FCGDIQPGSA-N 1 0 344.455 1.719 50 30 EDEARO CN1CCc2c(C#N)c(NCC[NH3+])nc(NCc3ccccc3)c2C1 ZINC000006130122 258051702 /nfs/dbraw/zinc/05/17/02/258051702.db2.gz CMLWFPXTGKWLNV-UHFFFAOYSA-N 1 0 336.443 1.924 50 30 EDEARO CN1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 ZINC000020112159 290045983 /nfs/dbraw/zinc/04/59/83/290045983.db2.gz RDVWTAVXWLTMGB-HZLBELHRSA-N 1 0 348.487 1.761 50 30 EDEARO CC[NH+](CC)CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000045829328 441045989 /nfs/dbraw/zinc/04/59/89/441045989.db2.gz QNWYACBDKIMEMK-UHFFFAOYSA-N 1 0 329.448 1.628 50 30 EDEARO C=CC[NH+]1CCC(NC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000069949165 441095061 /nfs/dbraw/zinc/09/50/61/441095061.db2.gz FSXVTEAZFNFZGC-QGZVFWFLSA-N 1 0 342.443 1.742 50 30 EDEARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(C#N)cc3)cn2)CC1 ZINC000023318169 441293527 /nfs/dbraw/zinc/29/35/27/441293527.db2.gz KNXOWBXJLZQAFE-UHFFFAOYSA-N 1 0 335.411 1.635 50 30 EDEARO CN(C)C[C@H](Cc1ccccc1)[NH2+]C[C@@H]1CNc2c(C#N)cnn2C1 ZINC000065593692 441466475 /nfs/dbraw/zinc/46/64/75/441466475.db2.gz DSCDCTBJPSLAFE-AEFFLSMTSA-N 1 0 338.459 1.559 50 30 EDEARO C=CC[NH+](CC=C)C[C@H](O)COc1ccc(C(=O)OC)cc1OC ZINC000040461082 441621975 /nfs/dbraw/zinc/62/19/75/441621975.db2.gz DSNXZGYWLVQDTB-HNNXBMFYSA-N 1 0 335.400 1.896 50 30 EDEARO N#Cc1cccc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CCCC3)C2)c1 ZINC000078611829 441949488 /nfs/dbraw/zinc/94/94/88/441949488.db2.gz LNCNEIAOECNTKC-OAHLLOKOSA-N 1 0 326.400 1.630 50 30 EDEARO C[NH+]=C(NCCN1CCOCC1)NCc1cccc(OC(C)C)c1 ZINC000069631737 441996534 /nfs/dbraw/zinc/99/65/34/441996534.db2.gz NNKPCUWPYPBECY-UHFFFAOYSA-N 1 0 334.464 1.471 50 30 EDEARO N#CCCN(CCC#N)C(=O)CN1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000069875937 442064712 /nfs/dbraw/zinc/06/47/12/442064712.db2.gz ABIQFKQMAVRVTO-SFHVURJKSA-N 1 0 345.491 1.983 50 30 EDEARO N#Cc1cc(N2CCC[C@H]2C[N@H+]2CCC[C@@H]2CO)ccc1[N+](=O)[O-] ZINC000097145013 442175918 /nfs/dbraw/zinc/17/59/18/442175918.db2.gz MIXAQMWVQIIIMH-JKSUJKDBSA-N 1 0 330.388 1.892 50 30 EDEARO [NH2+]=C(NCCCC(=O)N1CCc2ccccc2C1)N1CCSCC1 ZINC000195535127 443030950 /nfs/dbraw/zinc/03/09/50/443030950.db2.gz DWHJMOATPCEBHT-UHFFFAOYSA-N 1 0 346.500 1.715 50 30 EDEARO C[NH+]=C(NCC(C1CC1)C1CC1)N1CC[C@H](CN2CCOCC2)C1 ZINC000086536367 485591209 /nfs/dbraw/zinc/59/12/09/485591209.db2.gz AJIGEFBZQSIIMU-OAHLLOKOSA-N 1 0 334.508 1.652 50 30 EDEARO