smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC(Nc2oc(-c3cccnc3)nc2C#N)CC(C)(C)[NH2+]1 ZINC000035672216 202308667 /nfs/dbraw/zinc/30/86/67/202308667.db2.gz FLYKZVXRRWKUFY-UHFFFAOYSA-N 1 0 325.416 3.329 50 30 EGEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](Cc2cccc3cccnc32)C1 ZINC000065512536 201156177 /nfs/dbraw/zinc/15/61/77/201156177.db2.gz WAGVJWCEWVYPJE-MRXNPFEDSA-N 1 0 343.434 3.435 50 30 EGEARO C=CCOc1c(Cl)cc(CNCC[NH+](CC)CC)cc1OC ZINC000022076681 212277247 /nfs/dbraw/zinc/27/72/47/212277247.db2.gz RWOSTTHPUCSUBA-UHFFFAOYSA-N 1 0 326.868 3.345 50 30 EGEARO C#CCOC(=O)C[N+](C)(C)Cc1sc(Cl)c(Cl)c1Cl ZINC000001813753 201520421 /nfs/dbraw/zinc/52/04/21/201520421.db2.gz JDJFQKZZTITCMO-UHFFFAOYSA-N 1 0 341.667 3.461 50 30 EGEARO C[NH+](C)CCCSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 ZINC000006661892 201689746 /nfs/dbraw/zinc/68/97/46/201689746.db2.gz KWCYMHUKBDPLNJ-UHFFFAOYSA-N 1 0 344.528 3.476 50 30 EGEARO N#Cc1cccc(N2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1 ZINC000072149102 203171412 /nfs/dbraw/zinc/17/14/12/203171412.db2.gz YUUKYFOIWNQXIT-CEWLAPEOSA-N 1 0 330.435 3.020 50 30 EGEARO C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H]2C[NH+]3CCC2CC3)c1 ZINC000000094192 205401150 /nfs/dbraw/zinc/40/11/50/205401150.db2.gz ONZMAEXKDOLEOZ-SFHVURJKSA-N 1 0 327.472 3.348 50 30 EGEARO Cc1ccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000013635719 258056085 /nfs/dbraw/zinc/05/60/85/258056085.db2.gz IUHWGWXSXUCYMP-UHFFFAOYSA-N 1 0 347.758 3.228 50 30 EGEARO COc1cccc2cc(-c3cc(C4CC[NH2+]CC4)c(C#N)c(N)n3)oc21 ZINC000071403934 274155324 /nfs/dbraw/zinc/15/53/24/274155324.db2.gz RWXOGBRAUBLZGD-UHFFFAOYSA-N 1 0 348.406 3.424 50 30 EGEARO N#Cc1ccccc1C[N@H+]1CC[C@@H](CNC(=O)Nc2ccccc2)C1 ZINC000067727203 453960621 /nfs/dbraw/zinc/96/06/21/453960621.db2.gz BZUFDKFZKJHBEK-INIZCTEOSA-N 1 0 334.423 3.202 50 30 EGEARO N#Cc1cccc(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccn2)C3)c1 ZINC000091677605 454456668 /nfs/dbraw/zinc/45/66/68/454456668.db2.gz WHGNPMWIXRFZPC-PZJWPPBQSA-N 1 0 332.451 3.050 50 30 EGEARO C=CCc1cccc(OC)c1OCCCC[NH+]1CCN(CC)CC1 ZINC000023076579 519143272 /nfs/dbraw/zinc/14/32/72/519143272.db2.gz KMLHFGBTURVANI-UHFFFAOYSA-N 1 0 332.488 3.220 50 30 EGEARO O=C(NCC#CC[NH+]1CCCC1)NC(c1ccccc1)c1ccccc1 ZINC000075164693 527546161 /nfs/dbraw/zinc/54/61/61/527546161.db2.gz SQIKEKQQNMPSSI-UHFFFAOYSA-N 1 0 347.462 3.174 50 30 EGEARO C=CCOc1cccc(C(=O)N2CC[NH+](CC3CCCC3)CC2)c1 ZINC000820494484 1319899581 /nfs/dbraw/zinc/89/95/81/1319899581.db2.gz BFXUKHMCVOYDTH-UHFFFAOYSA-N 1 0 328.456 3.199 50 30 EGEARO C=CCn1ncc(CN(C)Cc2cc(-c3cccs3)n[nH]2)c1C ZINC000820505261 1319900213 /nfs/dbraw/zinc/90/02/13/1319900213.db2.gz IUKGEOJYLUROQY-UHFFFAOYSA-N 1 0 327.457 3.461 50 30 EGEARO Cc1c[n+]2cc(C)ccc2n1CC(=O)c1ccc(Br)cc1 ZINC000022018617 202077518 /nfs/dbraw/zinc/07/75/18/202077518.db2.gz QPOXQSNSCZZXJW-UHFFFAOYSA-N 1 0 344.232 3.489 50 30 EGEARO C#CCNc1cc2[o+]c3cc(N(C)C)ccc3nc2c2ccccc12 ZINC000086012807 201368833 /nfs/dbraw/zinc/36/88/33/201368833.db2.gz YFCBWOFMYCEIRK-UHFFFAOYSA-O 1 0 328.395 3.163 50 30 EGEARO CCn1cc(C[NH+]2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N ZINC000072427196 203221421 /nfs/dbraw/zinc/22/14/21/203221421.db2.gz XVVWMOLNTVEKTB-NRFANRHFSA-N 1 0 337.467 3.195 50 30 EGEARO Cc1ccc(C(=O)[C@@]2(C)N(O)[C@@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000104310605 204104534 /nfs/dbraw/zinc/10/45/34/204104534.db2.gz SWEZWYGQZZMOHC-SJCJKPOMSA-N 1 0 330.409 3.048 50 30 EGEARO C=CCOc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000008991125 258018217 /nfs/dbraw/zinc/01/82/17/258018217.db2.gz FANOEWKNHRDCRL-SFHVURJKSA-N 1 0 340.423 3.411 50 30 EGEARO C[C@@H]1CCCC[N@@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004028475 287272913 /nfs/dbraw/zinc/27/29/13/287272913.db2.gz IHANHCGTYJEQAK-UJXCDSABSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCSCC4)[C@H]3C[C@H]12 ZINC000061992885 276877388 /nfs/dbraw/zinc/87/73/88/276877388.db2.gz ZCCNWNMIFSQHGL-FSNPWBFUSA-N 1 0 335.513 3.349 50 30 biogenic EGEARO CS[C@H](C)Cc1c(C#N)c(N)nc2c1C[N@@H+](C1CCCC1)CC2 ZINC000072165627 278159139 /nfs/dbraw/zinc/15/91/39/278159139.db2.gz OQYNAGYGZCPHEF-GFCCVEGCSA-N 1 0 330.501 3.130 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658212 453388276 /nfs/dbraw/zinc/38/82/76/453388276.db2.gz DOKPHLDPKYIWJE-QXSVJTPLSA-N 1 0 343.467 3.132 50 30 biogenic EGEARO CCCOC(=O)N1CCC[C@@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1 ZINC000067714351 453959917 /nfs/dbraw/zinc/95/99/17/453959917.db2.gz IKMCSNVJJHHAQV-FQEVSTJZSA-N 1 0 341.455 3.393 50 30 EGEARO CC(C)CN1CC2(CC1=O)CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000095388153 454200741 /nfs/dbraw/zinc/20/07/41/454200741.db2.gz MDTPKYLYVDKPKY-UHFFFAOYSA-N 1 0 325.456 3.029 50 30 EGEARO C=CCc1cc(C[N@@H+]2CCC[C@@H]2C2(O)CC2)cc(OCC)c1OC ZINC001772813845 1441417634 /nfs/dbraw/zinc/41/76/34/1441417634.db2.gz WMTMKKYUWJUNJA-GOSISDBHSA-N 1 0 331.456 3.312 50 30 EGEARO Cc1ccc(CN2CCN(/[NH+]=C/c3ccc(N(C)C)cc3)CC2)cc1 ZINC000020189243 202035233 /nfs/dbraw/zinc/03/52/33/202035233.db2.gz YXAMMGSXGMHYQR-CJLVFECKSA-N 1 0 336.483 3.213 50 30 EGEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(c3nn(C)c(=O)n3CC)CC2)CC1 ZINC000067881451 202349535 /nfs/dbraw/zinc/34/95/35/202349535.db2.gz NKLSIPZMHHXMMI-QGZVFWFLSA-N 1 0 344.503 3.084 50 30 EGEARO C=C(C)CNc1ccc(C(=O)N2CC[N@H+](C(C)C)[C@@H](CC)C2)cn1 ZINC000012429790 211378485 /nfs/dbraw/zinc/37/84/85/211378485.db2.gz RWYSMSSHZOURRT-KRWDZBQOSA-N 1 0 330.476 3.014 50 30 EGEARO OCC#Cc1csc(C[N@@H+](Cc2ccsc2)C[C@@H]2CCCO2)c1 ZINC000055074669 258014992 /nfs/dbraw/zinc/01/49/92/258014992.db2.gz YKTVVEVZBWKZMU-KRWDZBQOSA-N 1 0 347.505 3.335 50 30 EGEARO C=CCn1cc(C[NH2+]CCOc2cccc3ccc(C)nc32)c(C)n1 ZINC000055576207 258015042 /nfs/dbraw/zinc/01/50/42/258015042.db2.gz GPGGGJMPDLNGGW-UHFFFAOYSA-N 1 0 336.439 3.403 50 30 EGEARO CC[NH+](CC)CCCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 ZINC000009418338 276097930 /nfs/dbraw/zinc/09/79/30/276097930.db2.gz AAMPBGMXFCIBQN-UHFFFAOYSA-N 1 0 348.516 3.255 50 30 EGEARO CCCOc1ccc(C2[N+](=O)[C@@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000004857566 452821633 /nfs/dbraw/zinc/82/16/33/452821633.db2.gz OTHKTCYNJSXXAK-IBGZPJMESA-N 1 0 346.427 3.098 50 30 EGEARO CCCCc1nc(N2CC[NH2+]CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000013118208 453447491 /nfs/dbraw/zinc/44/74/91/453447491.db2.gz XCNTYAMCOLKFEW-UHFFFAOYSA-N 1 0 344.528 3.273 50 30 EGEARO S[C@H](COCc1ccccc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000055464355 526388332 /nfs/dbraw/zinc/38/83/32/526388332.db2.gz QJXSVJCMRJTVAZ-FQEVSTJZSA-N 1 0 342.508 3.324 50 30 EGEARO Cc1ccc(C(=O)C[n+]2cccc(NC(=O)c3ccccc3)c2)cc1 ZINC000001880383 209801643 /nfs/dbraw/zinc/80/16/43/209801643.db2.gz UIEUNRGPTZFWLG-UHFFFAOYSA-O 1 0 331.395 3.418 50 30 EGEARO [NH2+]=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000020064258 202030759 /nfs/dbraw/zinc/03/07/59/202030759.db2.gz UXMAJEXFVXBZSF-UHFFFAOYSA-N 1 0 339.786 3.149 50 30 EGEARO C=C(C)COc1cccc(C(=O)N2CC([N@H+]3CCCC[C@H]3C)C2)c1 ZINC000055036751 258014670 /nfs/dbraw/zinc/01/46/70/258014670.db2.gz BDAQQVLAQZQZGU-MRXNPFEDSA-N 1 0 328.456 3.340 50 30 EGEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(c3ccccn3)CC2)cc1 ZINC000005808342 452903602 /nfs/dbraw/zinc/90/36/02/452903602.db2.gz RWABKCTVSRVHKA-OQKWZONESA-N 1 0 337.471 3.084 50 30 EGEARO COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1C ZINC000067559018 453942588 /nfs/dbraw/zinc/94/25/88/453942588.db2.gz YADHADQHKOTMGR-XJKSGUPXSA-N 1 0 334.423 3.211 50 30 EGEARO COc1cc(Oc2ccnc(OC)c2C#N)ccc1C[NH+]1CCCC1 ZINC000067805402 453967794 /nfs/dbraw/zinc/96/77/94/453967794.db2.gz FIKGMJVOVAYAJS-UHFFFAOYSA-N 1 0 339.395 3.359 50 30 EGEARO N#Cc1cccc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c1 ZINC000092065770 454512232 /nfs/dbraw/zinc/51/22/32/454512232.db2.gz LUGNCDYDABEKBM-TZIWHRDSSA-N 1 0 345.446 3.295 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCSCC4)[C@H]3C[C@@H]12 ZINC000061992884 517317622 /nfs/dbraw/zinc/31/76/22/517317622.db2.gz ZCCNWNMIFSQHGL-DIKXUDHVSA-N 1 0 335.513 3.349 50 30 biogenic EGEARO COc1ccccc1CC(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000018173059 524387743 /nfs/dbraw/zinc/38/77/43/524387743.db2.gz HLPHIVACDBFVIE-UHFFFAOYSA-N 1 0 348.402 3.449 50 30 EGEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cccc2ccccc21 ZINC000004679771 526813915 /nfs/dbraw/zinc/81/39/15/526813915.db2.gz NENWVECFLRLQNR-UHFFFAOYSA-N 1 0 349.346 3.420 50 30 EGEARO Cc1c(C[N@@H+]2CCCN(Cc3ccc(F)cc3)CC2)cc(C#N)n1C ZINC000072174495 203182895 /nfs/dbraw/zinc/18/28/95/203182895.db2.gz HHTJAWAKYPVAFC-UHFFFAOYSA-N 1 0 340.446 3.052 50 30 EGEARO N#Cc1cccc(C(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)c1 ZINC000077354396 203382215 /nfs/dbraw/zinc/38/22/15/203382215.db2.gz DDWGKJCUZGRCSX-UHFFFAOYSA-N 1 0 347.462 3.339 50 30 EGEARO CCCCCCCCc1ccc2c(c1)CC[C@@H](C([NH3+])(CO)CO)C2 ZINC000049781167 278669983 /nfs/dbraw/zinc/66/99/83/278669983.db2.gz FCWUGFDEMJLPMH-HXUWFJFHSA-N 1 0 333.516 3.377 50 30 EGEARO O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(F)cc1 ZINC000003129735 452744240 /nfs/dbraw/zinc/74/42/40/452744240.db2.gz UYPXDKSTXJBKNR-UHFFFAOYSA-O 1 0 335.358 3.248 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H]4COC)[C@H]3C[C@H]12 ZINC000004088699 452792027 /nfs/dbraw/zinc/79/20/27/452792027.db2.gz LYZJRMREVMQKQK-WGVHSKNFSA-N 1 0 347.499 3.411 50 30 biogenic EGEARO N#Cc1cccc(C(=O)N2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)c1 ZINC000095377987 454198493 /nfs/dbraw/zinc/19/84/93/454198493.db2.gz LRRBLSNZVBJUFD-TZIWHRDSSA-N 1 0 345.446 3.295 50 30 EGEARO N#Cc1ccc(C[NH+]2CCC3(CCC(=O)N(CC4CC4)C3)CC2)cc1 ZINC000091973726 454497669 /nfs/dbraw/zinc/49/76/69/454497669.db2.gz BTLVBDISFVHPEL-UHFFFAOYSA-N 1 0 337.467 3.173 50 30 EGEARO CC[C@H](CO)[N@H+](Cc1cc(C#CCO)cs1)Cc1ccc(F)cc1 ZINC000055166109 522205214 /nfs/dbraw/zinc/20/52/14/522205214.db2.gz CXAIGJBCWBZCGQ-GOSISDBHSA-N 1 0 347.455 3.004 50 30 EGEARO C=CCn1cc(C[NH2+]CCc2csc(-c3cccnc3)n2)c(C)n1 ZINC000055341615 214309184 /nfs/dbraw/zinc/30/91/84/214309184.db2.gz VGGITRJYRGTZBQ-UHFFFAOYSA-N 1 0 339.468 3.228 50 30 EGEARO COc1ccc(-c2nc(C)c(C#N)c(SCCC[NH+](C)C)n2)cc1 ZINC000009134944 201769273 /nfs/dbraw/zinc/76/92/73/201769273.db2.gz KBZWVNHCKFGPSN-UHFFFAOYSA-N 1 0 342.468 3.376 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@@H]12 ZINC000012659958 207184828 /nfs/dbraw/zinc/18/48/28/207184828.db2.gz BFJNQCPSOZSEFY-WVXKDWSHSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO C=CCOc1ccccc1CN1CCCN(C(=O)C2CCC2)CC1 ZINC000670466321 548220087 /nfs/dbraw/zinc/22/00/87/548220087.db2.gz PJRIOTAPNUDPIW-UHFFFAOYSA-N 1 0 328.456 3.086 50 30 EGEARO CSc1nc(NCC[NH+](C)C)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820500 202021981 /nfs/dbraw/zinc/02/19/81/202021981.db2.gz PWBQMZAQWYYDCJ-UHFFFAOYSA-N 1 0 347.875 3.364 50 30 EGEARO C=CC[NH+](CC=C)CCOc1ccc(I)cc1 ZINC000020272631 212115429 /nfs/dbraw/zinc/11/54/29/212115429.db2.gz PSBWVLHVBCKULU-UHFFFAOYSA-N 1 0 343.208 3.344 50 30 EGEARO Cc1cccc2[nH]c([C@H]3CCC[N@@H+](Cc4cc(C#N)n(C)c4)C3)nc21 ZINC000072158774 203175505 /nfs/dbraw/zinc/17/55/05/203175505.db2.gz VQTITWYIVKCHMD-INIZCTEOSA-N 1 0 333.439 3.461 50 30 EGEARO COc1cccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)c1F ZINC000072153082 278005737 /nfs/dbraw/zinc/00/57/37/278005737.db2.gz KHTHRZLATSOQTB-IINYFYTJSA-N 1 0 338.386 3.042 50 30 EGEARO O=C(C[n+]1cc2ccccc2cn1)Nc1ccc(C(F)(F)F)cc1 ZINC000002519865 452702442 /nfs/dbraw/zinc/70/24/42/452702442.db2.gz YSJRETHEPVDADB-UHFFFAOYSA-O 1 0 332.305 3.180 50 30 EGEARO COc1cc2c(cc1OC)[C@@H]1C/C(=N\O)[C@@H](CC(C)C)C[N@@H+]1CC2 ZINC000012401412 453359504 /nfs/dbraw/zinc/35/95/04/453359504.db2.gz APWMOWABPJKXTE-ZDWDIULSSA-N 1 0 332.444 3.499 50 30 EGEARO Cc1ccoc1C(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067773857 453965057 /nfs/dbraw/zinc/96/50/57/453965057.db2.gz SXOVOJGGLUSCAW-INIZCTEOSA-N 1 0 337.423 3.102 50 30 EGEARO N#Cc1ccccc1C[NH+]1CCC2(C[C@H](c3ccccc3)C(=O)N2)CC1 ZINC000095357037 454197426 /nfs/dbraw/zinc/19/74/26/454197426.db2.gz GNPZZDIGNSJZHT-HXUWFJFHSA-N 1 0 345.446 3.197 50 30 EGEARO C=CCc1cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3CCC)ccc1OC ZINC000091756577 454466149 /nfs/dbraw/zinc/46/61/49/454466149.db2.gz MUDVXQVKUYIVQB-RBUKOAKNSA-N 1 0 342.483 3.257 50 30 EGEARO C=C(C)COc1ccc(NC(=O)N2CCC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000299792093 456781131 /nfs/dbraw/zinc/78/11/31/456781131.db2.gz CYGGNKVWQZCICW-KRWDZBQOSA-N 1 0 329.444 3.344 50 30 EGEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3nc4ccccc4o3)C2)nc1 ZINC000065478004 201153788 /nfs/dbraw/zinc/15/37/88/201153788.db2.gz STQVUKFXGMWXLK-HNNXBMFYSA-N 1 0 333.395 3.028 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@H]12 ZINC000012659960 207183777 /nfs/dbraw/zinc/18/37/77/207183777.db2.gz BFJNQCPSOZSEFY-TWHPPBISSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO COc1cccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c1 ZINC000017198218 258056730 /nfs/dbraw/zinc/05/67/30/258056730.db2.gz WKQJQCFKDDREHY-UHFFFAOYSA-O 1 0 348.426 3.036 50 30 EGEARO C#CCOc1cc(Br)c(C[NH2+]CC(C)C)cc1OC ZINC000002861742 452729548 /nfs/dbraw/zinc/72/95/48/452729548.db2.gz PFHQDWNVSPTDLG-UHFFFAOYSA-N 1 0 326.234 3.215 50 30 EGEARO N#Cc1cc(NC[C@@H]2CCC[C@@H]3CCCC[N@H+]23)c([N+](=O)[O-])cc1C#N ZINC000004628959 452811348 /nfs/dbraw/zinc/81/13/48/452811348.db2.gz TWZKYQDKKNQNIW-HOTGVXAUSA-N 1 0 339.399 3.157 50 30 EGEARO C=C(C)C[NH+]1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000052688873 453842198 /nfs/dbraw/zinc/84/21/98/453842198.db2.gz FRNZPOONXMOPOW-UHFFFAOYSA-N 1 0 345.450 3.366 50 30 EGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc4[nH]ccc4c3)c2C1 ZINC000072148163 454272823 /nfs/dbraw/zinc/27/28/23/454272823.db2.gz BGRSQDDPLLDXCC-UHFFFAOYSA-N 1 0 331.423 3.452 50 30 EGEARO C[C@@H]1CCCC[N@@H+]1C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000105366444 454637239 /nfs/dbraw/zinc/63/72/39/454637239.db2.gz IHANHCGTYJEQAK-CYSZZNTHSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CCC1CCCCC1 ZINC000004845084 526815322 /nfs/dbraw/zinc/81/53/22/526815322.db2.gz INKQKVAFFIXPLY-UHFFFAOYSA-N 1 0 333.388 3.313 50 30 EGEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(O)(c3ccccc3)CC2)cc1 ZINC000670458831 548219402 /nfs/dbraw/zinc/21/94/02/548219402.db2.gz LIGZMCIFSUWIDB-UHFFFAOYSA-N 1 0 349.474 3.293 50 30 EGEARO C=CCOc1cc(Cl)c(CN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc1OC ZINC000820491570 1319897570 /nfs/dbraw/zinc/89/75/70/1319897570.db2.gz WFVFWNLEIOEMPD-MDBPOYHNSA-N 1 0 348.874 3.096 50 30 EGEARO Cc1cc(C)n(CCC[N@@H+](C)Cc2ccc(C#CC(C)(C)O)s2)n1 ZINC000823709215 1320198924 /nfs/dbraw/zinc/19/89/24/1320198924.db2.gz KGXBOIQASJGCQO-UHFFFAOYSA-N 1 0 345.512 3.206 50 30 EGEARO C[C@H]([NH2+]Cc1ccc(C#CCO)s1)c1ccccc1-n1cccn1 ZINC000952976198 1334628717 /nfs/dbraw/zinc/62/87/17/1334628717.db2.gz UYJRURGLLBJWGD-HNNXBMFYSA-N 1 0 337.448 3.128 50 30 EGEARO CC(=O)NC[C@H]1CCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067856809 215233261 /nfs/dbraw/zinc/23/32/61/215233261.db2.gz XWJACTRGPQCDRT-MRXNPFEDSA-N 1 0 337.423 3.166 50 30 EGEARO COc1cc(C[NH+]2CCCC2)ccc1Oc1ccnc(OC)c1C#N ZINC000067872473 215238109 /nfs/dbraw/zinc/23/81/09/215238109.db2.gz GLQAJXFJCIMUCX-UHFFFAOYSA-N 1 0 339.395 3.359 50 30 EGEARO O=c1[nH]c2ccc(C#CC[NH+]3CCC(Cc4ccccc4)CC3)cc2[nH]1 ZINC000000023994 208550489 /nfs/dbraw/zinc/55/04/89/208550489.db2.gz JJEXWPHPFZLTCU-UHFFFAOYSA-N 1 0 345.446 3.162 50 30 in-vitro EGEARO Cc1c(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)c2ccccc2n1C ZINC000071757012 280195461 /nfs/dbraw/zinc/19/54/61/280195461.db2.gz LPJQJEFHLNFKOE-UHFFFAOYSA-N 1 0 345.450 3.470 50 30 EGEARO CC(C)(C)[N@@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000002289253 452693343 /nfs/dbraw/zinc/69/33/43/452693343.db2.gz IDBLOCCNPRMCDV-UHFFFAOYSA-N 1 0 349.474 3.389 50 30 EGEARO Cc1ccccc1-c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1 ZINC000005712078 452897740 /nfs/dbraw/zinc/89/77/40/452897740.db2.gz BNGOMKSOUIVXOU-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO CCOC(=O)C1=C(C)N=C(/[NH+]=C/N(C)C)S[C@H]1c1ccccc1 ZINC000100208414 454465148 /nfs/dbraw/zinc/46/51/48/454465148.db2.gz DIQRXWJXPKXJSU-LZNAANCOSA-N 1 0 331.441 3.258 50 30 EGEARO COc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCCCC2)o1 ZINC000585152361 459831452 /nfs/dbraw/zinc/83/14/52/459831452.db2.gz UBGAWKHYWLADPE-UHFFFAOYSA-N 1 0 326.400 3.120 50 30 EGEARO C=CC[N@@H+](Cc1ccc(C)s1)Cc1cccc(OCC(N)=O)c1 ZINC000055108551 518778623 /nfs/dbraw/zinc/77/86/23/518778623.db2.gz LWVUHEBIMDMORB-UHFFFAOYSA-N 1 0 330.453 3.109 50 30 EGEARO C=CCn1cc(C[N@H+]2CCC[C@H](c3nc(C(C)C)no3)C2)c(C)n1 ZINC000055404223 519278503 /nfs/dbraw/zinc/27/85/03/519278503.db2.gz YHACWPIZYIEDRK-HNNXBMFYSA-N 1 0 329.448 3.264 50 30 EGEARO COc1ccccc1C1CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000828644582 1292487123 /nfs/dbraw/zinc/48/71/23/1292487123.db2.gz GKXVRERILFDCJT-UHFFFAOYSA-N 1 0 341.476 3.480 50 30 EGEARO OCC#Cc1csc(C[NH+]2CCC(OCc3ccccc3)CC2)c1 ZINC000383868909 1297575928 /nfs/dbraw/zinc/57/59/28/1297575928.db2.gz WQPRDVLJIXFCLZ-UHFFFAOYSA-N 1 0 341.476 3.273 50 30 EGEARO CCN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CC[N@H+](CC)C1 ZINC000952868153 1334583755 /nfs/dbraw/zinc/58/37/55/1334583755.db2.gz CDYOKCDPAFRCDY-INIZCTEOSA-N 1 0 334.529 3.034 50 30 EGEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000004673382 210242583 /nfs/dbraw/zinc/24/25/83/210242583.db2.gz WDJCNXSMIWVYFP-DNTJNYDQSA-N 1 0 337.210 3.180 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc(Br)c2)cc1 ZINC000004281345 210160595 /nfs/dbraw/zinc/16/05/95/210160595.db2.gz KQRYNHGLVFEFAI-UHFFFAOYSA-N 1 0 333.185 3.235 50 30 EGEARO C[NH+]1CCC(N(Cc2ccncc2)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000072152369 216040529 /nfs/dbraw/zinc/04/05/29/216040529.db2.gz OAANBRYSMQBJMB-UHFFFAOYSA-N 1 0 349.438 3.082 50 30 EGEARO Cc1ccc([C@H]2CN(c3cc(C#N)ccn3)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000095385192 218316969 /nfs/dbraw/zinc/31/69/69/218316969.db2.gz JFRLAVDNCXRWNQ-CEMLEFRQSA-N 1 0 344.462 3.328 50 30 EGEARO C=CCn1c(SCc2cc(C(C)C)no2)nnc1C1CC[NH2+]CC1 ZINC000426690538 257958007 /nfs/dbraw/zinc/95/80/07/257958007.db2.gz GIDRJMAESGOIMW-UHFFFAOYSA-N 1 0 347.488 3.335 50 30 EGEARO C=CCn1cc(C[NH2+][C@@H]2CCCN(Cc3ccccc3F)C2)c(C)n1 ZINC000020598353 519282302 /nfs/dbraw/zinc/28/23/02/519282302.db2.gz MFGJCQSTPJIQAZ-LJQANCHMSA-N 1 0 342.462 3.271 50 30 EGEARO [NH2+]=C(NOC(=O)C1CC1)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000004382623 526807519 /nfs/dbraw/zinc/80/75/19/526807519.db2.gz KGLROPAFYVOXJE-UHFFFAOYSA-N 1 0 344.798 3.493 50 30 EGEARO CC[C@@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CC[NH2+]1 ZINC000584885256 563596666 /nfs/dbraw/zinc/59/66/66/563596666.db2.gz XHERKTIYEFXYPQ-LJQANCHMSA-N 1 0 333.435 3.358 50 30 EGEARO C#Cc1cccc(C(=O)N(C)[C@H]2CCC[N@H+](CCc3ccccc3)C2)c1 ZINC000012298148 1291131330 /nfs/dbraw/zinc/13/13/30/1291131330.db2.gz XRLUYGVFZYZSPL-QFIPXVFZSA-N 1 0 346.474 3.447 50 30 EGEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]CCc2ccccn2)c1=O ZINC000012248109 258017133 /nfs/dbraw/zinc/01/71/33/258017133.db2.gz MIXNNHNGKKQRIZ-UHFFFAOYSA-N 1 0 333.435 3.223 50 30 EGEARO N#Cc1c(Br)cccc1N1CC[NH+](C2CCCC2)CC1 ZINC000095495735 274917687 /nfs/dbraw/zinc/91/76/87/274917687.db2.gz ZFJCWKIBCNUPKI-UHFFFAOYSA-N 1 0 334.261 3.385 50 30 EGEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)c2ccccc12 ZINC000071752505 295045584 /nfs/dbraw/zinc/04/55/84/295045584.db2.gz KXEJYBUAOOXIGK-UHFFFAOYSA-N 1 0 344.418 3.352 50 30 EGEARO C=CCC1(OCc2ccccc2)CC[NH+](CCC(=O)N(C)C)CC1 ZINC000244716276 455276104 /nfs/dbraw/zinc/27/61/04/455276104.db2.gz LMCASKGVWGAVON-UHFFFAOYSA-N 1 0 330.472 3.092 50 30 EGEARO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CC[NH+](C)CC1 ZINC000005246468 452852079 /nfs/dbraw/zinc/85/20/79/452852079.db2.gz SHVSBNJXYXEFMU-UHFFFAOYSA-N 1 0 347.466 3.185 50 30 EGEARO Cc1cc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)ccc1N1CCCC1 ZINC000072134325 454272756 /nfs/dbraw/zinc/27/27/56/454272756.db2.gz YBLXOWXBADLOGL-UHFFFAOYSA-N 1 0 347.466 3.099 50 30 EGEARO CCCCCCCCCCCCNC(=O)C[n+]1ccc(C(N)=O)cc1 ZINC000100857525 454467894 /nfs/dbraw/zinc/46/78/94/454467894.db2.gz GWPKRJBFJIHNBD-UHFFFAOYSA-O 1 0 348.511 3.110 50 30 EGEARO Cc1cc(C)n([C@@H]2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)n1 ZINC000065533174 454586797 /nfs/dbraw/zinc/58/67/97/454586797.db2.gz HHUWHMSSPJZZTD-HXUWFJFHSA-N 1 0 337.467 3.069 50 30 EGEARO [N-]=[N+]=Nc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000108512426 454801344 /nfs/dbraw/zinc/80/13/44/454801344.db2.gz OKPLIVRDLQXCIX-UHFFFAOYSA-N 1 0 336.399 3.418 50 30 EGEARO OCCC#Cc1ccc(C[N@@H+]2CCC[C@H](Nc3ccccc3)C2)cc1 ZINC000012430104 527530334 /nfs/dbraw/zinc/53/03/34/527530334.db2.gz XICGIUUGZZBSOH-QFIPXVFZSA-N 1 0 334.463 3.497 50 30 EGEARO C=C(C)COc1c(C[NH2+]C[C@H](O)c2ccccc2)cccc1OC ZINC000055242698 214294059 /nfs/dbraw/zinc/29/40/59/214294059.db2.gz DSURMTJANOILBR-SFHVURJKSA-N 1 0 327.424 3.473 50 30 EGEARO N#Cc1c(N)nc2c(c1-c1cccc(OC3CCCC3)c1)C[NH2+]CC2 ZINC000072139030 216025821 /nfs/dbraw/zinc/02/58/21/216025821.db2.gz ZHNCDRHHQIIIIO-UHFFFAOYSA-N 1 0 334.423 3.170 50 30 EGEARO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OC(=O)c2cc(C#N)ccc21 ZINC000022065573 212275906 /nfs/dbraw/zinc/27/59/06/212275906.db2.gz ASGSMDPSNUXWMB-HXUWFJFHSA-N 1 0 338.382 3.453 50 30 in-vitro EGEARO N#Cc1ccc(CNC(=O)CC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000095384014 218315766 /nfs/dbraw/zinc/31/57/66/218315766.db2.gz QVFPFWFAENFSLE-RBUKOAKNSA-N 1 0 325.456 3.219 50 30 EGEARO COC(=O)c1ccc(NC(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000008683495 210979962 /nfs/dbraw/zinc/97/99/62/210979962.db2.gz UOHONZBOOYPEKJ-UHFFFAOYSA-N 1 0 349.500 3.480 50 30 EGEARO Cn1c(-c2ccc3c(c2)OCO3)c[nH+]c1NCc1ccc(C#N)cc1 ZINC000000819158 452637578 /nfs/dbraw/zinc/63/75/78/452637578.db2.gz HXWQKPXWYFXONO-UHFFFAOYSA-N 1 0 332.363 3.300 50 30 EGEARO N#Cc1cccc(-c2ccc(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)cc2)c1 ZINC000426412269 457824698 /nfs/dbraw/zinc/82/46/98/457824698.db2.gz KYNPLQYSMZFYFW-FQEVSTJZSA-N 1 0 331.419 3.145 50 30 EGEARO C=CCn1c(SCc2nc(C)sc2C)nnc1C1CC[NH2+]CC1 ZINC000426444882 457831635 /nfs/dbraw/zinc/83/16/35/457831635.db2.gz HHWGDTHELVSIIG-UHFFFAOYSA-N 1 0 349.529 3.297 50 30 EGEARO COc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000012558265 523594372 /nfs/dbraw/zinc/59/43/72/523594372.db2.gz KKIFBDCVZHIJIC-UHFFFAOYSA-N 1 0 333.411 3.280 50 30 EGEARO C#Cc1cccc(C(=O)N(C)[C@@H]2CCC[N@H+](CCc3ccccc3)C2)c1 ZINC000012298147 1291132101 /nfs/dbraw/zinc/13/21/01/1291132101.db2.gz XRLUYGVFZYZSPL-JOCHJYFZSA-N 1 0 346.474 3.447 50 30 EGEARO CN(C)C=Nc1scc[n+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004276872 210159408 /nfs/dbraw/zinc/15/94/08/210159408.db2.gz CSQHWGHXEYVUAB-UHFFFAOYSA-N 1 0 343.259 3.447 50 30 EGEARO N#Cc1ccccc1C[N@H+]1CC[C@H](CNC(=O)Nc2ccccc2)C1 ZINC000067727206 215198195 /nfs/dbraw/zinc/19/81/95/215198195.db2.gz BZUFDKFZKJHBEK-MRXNPFEDSA-N 1 0 334.423 3.202 50 30 EGEARO COc1ccc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cc1C[NH+](C)C ZINC000071708116 215797703 /nfs/dbraw/zinc/79/77/03/215797703.db2.gz NZPPFQUFXAMFSW-UHFFFAOYSA-N 1 0 347.422 3.268 50 30 EGEARO Cc1c(C[N@@H+]2CCCN(Cc3ccccc3F)CC2)cc(C#N)n1C ZINC000072144797 216030199 /nfs/dbraw/zinc/03/01/99/216030199.db2.gz ISVJAVUJSLTQOJ-UHFFFAOYSA-N 1 0 340.446 3.052 50 30 EGEARO CCn1cc(C[NH+]2CCC(Oc3ccc(OC)cc3)CC2)cc1C#N ZINC000072157840 216047453 /nfs/dbraw/zinc/04/74/53/216047453.db2.gz MTEZFLCWVYPPEJ-UHFFFAOYSA-N 1 0 339.439 3.432 50 30 EGEARO Cn1cc(C[NH+]2CCC([C@@H](O)CCc3ccccc3)CC2)cc1C#N ZINC000072435595 216231286 /nfs/dbraw/zinc/23/12/86/216231286.db2.gz SMFBMJGGWWSCPU-NRFANRHFSA-N 1 0 337.467 3.102 50 30 EGEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3cc(C(C)(C)O)nn3)CC2)CC1 ZINC000023478320 212377861 /nfs/dbraw/zinc/37/78/61/212377861.db2.gz LFSZTQVAVBTABW-QGZVFWFLSA-N 1 0 344.503 3.445 50 30 EGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000012218365 258017391 /nfs/dbraw/zinc/01/73/91/258017391.db2.gz IIIYMOUCCITOAV-OAHLLOKOSA-N 1 0 326.362 3.362 50 30 EGEARO CC1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1 ZINC000005950647 278547701 /nfs/dbraw/zinc/54/77/01/278547701.db2.gz CDNNTTNHJTXEIK-ZPMOIGASSA-N 1 0 347.499 3.245 50 30 biogenic EGEARO COc1cc(OC)cc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)c1 ZINC000004526044 452806089 /nfs/dbraw/zinc/80/60/89/452806089.db2.gz AHYGMFQTVDPEAA-UHFFFAOYSA-N 1 0 348.786 3.029 50 30 EGEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)cc1 ZINC000005683886 452893664 /nfs/dbraw/zinc/89/36/64/452893664.db2.gz XLQBAEMBDFWUJB-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccncc4)[C@H]3C[C@@H]12 ZINC000012664260 453388912 /nfs/dbraw/zinc/38/89/12/453388912.db2.gz WOKZYNDYKZBGGS-WVXKDWSHSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO CC(C)c1nc(C#N)c(NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991045 453821695 /nfs/dbraw/zinc/82/16/95/453821695.db2.gz PGSVUYNLTFJKIO-QGZVFWFLSA-N 1 0 341.459 3.450 50 30 EGEARO CC(C)[C@H]1CN(C(=O)C2(C#N)CC2)CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000071747066 454212296 /nfs/dbraw/zinc/21/22/96/454212296.db2.gz IAQRUEMHVVXTOG-GOSISDBHSA-N 1 0 343.446 3.188 50 30 EGEARO C=CCn1c(SCc2csc(CC)n2)nnc1C1CC[NH2+]CC1 ZINC000426582804 457857877 /nfs/dbraw/zinc/85/78/77/457857877.db2.gz KEVMEPMZZGGCSM-UHFFFAOYSA-N 1 0 349.529 3.242 50 30 EGEARO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)Cn2cccn2)cc1OC ZINC000055225942 519006224 /nfs/dbraw/zinc/00/62/24/519006224.db2.gz ZTVQHLVKXVYXBQ-CYBMUJFWSA-N 1 0 335.835 3.288 50 30 EGEARO C[NH+](C)CCOC(=O)Nc1ccc(C(=O)C=Cc2ccccc2)nc1 ZINC000025667824 521792824 /nfs/dbraw/zinc/79/28/24/521792824.db2.gz HLQPYMZCWWVVNO-DHZHZOJOSA-N 1 0 339.395 3.088 50 30 EGEARO C=CCOc1ccccc1C[N@H+]1CC[C@@]2(C1)CCCN(C(C)=O)C2 ZINC000067605724 215167731 /nfs/dbraw/zinc/16/77/31/215167731.db2.gz UCJPKENNEUWHRJ-HXUWFJFHSA-N 1 0 328.456 3.086 50 30 EGEARO Cn1c2ccccc2c(C#N)c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000020458847 212132981 /nfs/dbraw/zinc/13/29/81/212132981.db2.gz PVERPFGRPQBZNM-UHFFFAOYSA-N 1 0 344.462 3.368 50 30 EGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1OC ZINC000004785581 210279445 /nfs/dbraw/zinc/27/94/45/210279445.db2.gz UYRCRUUNGCPQQJ-DZBQEORWSA-N 1 0 336.482 3.249 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc3ccccc3c2)cc1 ZINC000005101918 258051378 /nfs/dbraw/zinc/05/13/78/258051378.db2.gz CYYXUIMBRWEZSW-UHFFFAOYSA-N 1 0 334.375 3.391 50 30 EGEARO CCCCn1c(N)[n+](CC(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000001776880 452679699 /nfs/dbraw/zinc/67/96/99/452679699.db2.gz CVMVJWKVDKEFOF-UHFFFAOYSA-O 1 0 338.431 3.203 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658216 453388996 /nfs/dbraw/zinc/38/89/96/453388996.db2.gz DOKPHLDPKYIWJE-XFFRTAJLSA-N 1 0 343.467 3.132 50 30 biogenic EGEARO CCCCOc1ccc(C(=O)NCC#CC[NH+]2CCCCC2)cc1 ZINC000075164749 453868299 /nfs/dbraw/zinc/86/82/99/453868299.db2.gz BEDVGSUDNIBGLD-UHFFFAOYSA-N 1 0 328.456 3.085 50 30 EGEARO C=CCC1(OCc2ccccc2)CCN(C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000072447627 454295539 /nfs/dbraw/zinc/29/55/39/454295539.db2.gz RMAVZWMVLOZRHT-RBUKOAKNSA-N 1 0 342.483 3.268 50 30 EGEARO Cc1cc(C#N)ccc1-c1ccc(C(=O)N2CCCC[C@@H]2C[NH3+])cc1 ZINC000584885625 563966964 /nfs/dbraw/zinc/96/69/64/563966964.db2.gz CLGZHWWRJYJDIG-LJQANCHMSA-N 1 0 333.435 3.487 50 30 EGEARO C=C(C)C[NH+]1CCN(Cc2cc3ccc(Cl)cc3[nH]c2=O)CC1 ZINC000952961478 1334625820 /nfs/dbraw/zinc/62/58/20/1334625820.db2.gz MDEYLOZARZNPFV-UHFFFAOYSA-N 1 0 331.847 3.288 50 30 EGEARO C[N@@H+](Cc1cc(C#CCO)cs1)C[C@H]1CCN(c2ccccc2)C1 ZINC000952969459 1334626831 /nfs/dbraw/zinc/62/68/31/1334626831.db2.gz NQHABQSPYBQNFR-GOSISDBHSA-N 1 0 340.492 3.050 50 30 EGEARO CN1c2ccccc2[C@]2(CCC[N@H+](Cc3ccccc3C#N)C2)C1=O ZINC000072133163 216022225 /nfs/dbraw/zinc/02/22/25/216022225.db2.gz MOWMCFZHWOOTAK-OAQYLSRUSA-N 1 0 331.419 3.068 50 30 EGEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cnc(-c3cccs3)nc2)C1 ZINC000091486665 218013370 /nfs/dbraw/zinc/01/33/70/218013370.db2.gz HZPOBSGMCIWOGU-SFHVURJKSA-N 1 0 329.469 3.356 50 30 EGEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(Cl)nn1 ZINC000067726710 258011180 /nfs/dbraw/zinc/01/11/80/258011180.db2.gz BMCLETVXHVRQPI-OAHLLOKOSA-N 1 0 332.835 3.371 50 30 EGEARO Cc1cc(C#N)ccc1-c1cccc(C(=O)N[C@@H]2C[NH+]3CCC2CC3)c1 ZINC000299782078 258090628 /nfs/dbraw/zinc/09/06/28/258090628.db2.gz GQRABFBRVLWIRE-OAQYLSRUSA-N 1 0 345.446 3.358 50 30 EGEARO CN1CCN(C(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)CC1 ZINC000005525448 452881422 /nfs/dbraw/zinc/88/14/22/452881422.db2.gz WUVHARLJALGHSO-UHFFFAOYSA-N 1 0 342.874 3.365 50 30 EGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F ZINC000014955594 453549415 /nfs/dbraw/zinc/54/94/15/453549415.db2.gz MAXAYSPJHNQPDJ-CQSZACIVSA-N 1 0 326.362 3.362 50 30 EGEARO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1Cc2ccccc2O1 ZINC000670445998 548216654 /nfs/dbraw/zinc/21/66/54/548216654.db2.gz NZJUMFUOZXKVND-INIZCTEOSA-N 1 0 341.476 3.306 50 30 EGEARO N#Cc1cc(NC[C@H]2CCC[C@H]3CCCC[N@H+]23)c([N+](=O)[O-])cc1C#N ZINC000004628958 210235308 /nfs/dbraw/zinc/23/53/08/210235308.db2.gz TWZKYQDKKNQNIW-HZPDHXFCSA-N 1 0 339.399 3.157 50 30 EGEARO C=CCC1(OC)CC[NH+](Cc2cc3ccc(F)cc3[nH]c2=O)CC1 ZINC000067771820 215208913 /nfs/dbraw/zinc/20/89/13/215208913.db2.gz DMNZZPNRROOXGU-UHFFFAOYSA-N 1 0 330.403 3.224 50 30 EGEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccncc1 ZINC000019773200 212063877 /nfs/dbraw/zinc/06/38/77/212063877.db2.gz WIEWCVDFHPBMMK-XQNSMLJCSA-N 1 0 330.435 3.387 50 30 EGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCCC4)[C@H]3[C@@H]3O[C@]312 ZINC000012660039 211430361 /nfs/dbraw/zinc/43/03/61/211430361.db2.gz GNFFPCUYQGMTPA-BJFZXJCHSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1cc(CC)ncn1 ZINC000067588993 258010994 /nfs/dbraw/zinc/01/09/94/258010994.db2.gz ZSJUEXBUYITKIG-SFHVURJKSA-N 1 0 326.444 3.280 50 30 EGEARO CCCc1cc(N2CC[NH+](CC)CC2)n2c3ccccc3nc2c1C#N ZINC000000352599 273623726 /nfs/dbraw/zinc/62/37/26/273623726.db2.gz YHEKVFCNWFOOEA-UHFFFAOYSA-N 1 0 347.466 3.454 50 30 EGEARO CN1CCN(c2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000000537937 452618827 /nfs/dbraw/zinc/61/88/27/452618827.db2.gz BVWOZQHOGWHNMV-UHFFFAOYSA-N 1 0 332.407 3.042 50 30 EGEARO C=CCc1ccc(OC[C@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)c(OC)c1 ZINC000005610954 452887933 /nfs/dbraw/zinc/88/79/33/452887933.db2.gz BUXZZUGYOMPIKM-JFIYKMOQSA-N 1 0 333.472 3.426 50 30 EGEARO C[NH+](C)CCNc1c(C#N)c2nc3ccccc3n2c2ccccc21 ZINC000019926646 453660657 /nfs/dbraw/zinc/66/06/57/453660657.db2.gz VALSICLUIVUJRL-UHFFFAOYSA-N 1 0 329.407 3.486 50 30 EGEARO CC(C)[NH+](CC#CCNC(=O)CSCc1ccccc1)C(C)C ZINC000075164472 453868651 /nfs/dbraw/zinc/86/86/51/453868651.db2.gz DOWLBXKIGOUVGV-UHFFFAOYSA-N 1 0 332.513 3.158 50 30 EGEARO CC(C)[C@@H]1CN(C(=O)c2ccccc2C#N)CCC[N@@H+]1CC1CC1 ZINC000071765525 454217038 /nfs/dbraw/zinc/21/70/38/454217038.db2.gz JDHCFZHFZVWMTI-IBGZPJMESA-N 1 0 325.456 3.141 50 30 EGEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3nc4ccccc4s3)C2)nc1 ZINC000065496799 454578615 /nfs/dbraw/zinc/57/86/15/454578615.db2.gz OKUHJMCXZMASLL-HNNXBMFYSA-N 1 0 349.463 3.497 50 30 EGEARO C=CCn1c(SCc2cc(C3CC3)on2)nnc1C1CC[NH2+]CC1 ZINC000426442806 457831281 /nfs/dbraw/zinc/83/12/81/457831281.db2.gz AYLVCUWBULEBKO-UHFFFAOYSA-N 1 0 345.472 3.089 50 30 EGEARO C=CCc1ccc(OC[C@@H](O)C[N@H+]2[C@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000004173838 519139817 /nfs/dbraw/zinc/13/98/17/519139817.db2.gz BUXZZUGYOMPIKM-JZXOWHBKSA-N 1 0 333.472 3.426 50 30 EGEARO C=CCn1cc(CN(CC[NH+](C)C)Cc2ccc(C)s2)c(C)n1 ZINC000055414025 519278639 /nfs/dbraw/zinc/27/86/39/519278639.db2.gz JELAKALHLCBGHR-UHFFFAOYSA-N 1 0 332.517 3.311 50 30 EGEARO CCOc1ccc(C(=O)C[n+]2cccc(C(=O)c3ccccc3)c2)cc1 ZINC000018191537 520889467 /nfs/dbraw/zinc/88/94/67/520889467.db2.gz LNBZKXVDWUKAOF-UHFFFAOYSA-N 1 0 346.406 3.487 50 30 EGEARO Cc1cccc(N2C(=O)C[C@H](SC(=[NH2+])Nc3ccccc3)C2=O)c1 ZINC000018141403 524533265 /nfs/dbraw/zinc/53/32/65/524533265.db2.gz ZEJNZKHCAPAIKW-HNNXBMFYSA-N 1 0 339.420 3.007 50 30 EGEARO Cc1ccc(C#N)c(N2CCC[C@H]([N@H+](C)CCc3ccccc3)C2)n1 ZINC000072137075 216024507 /nfs/dbraw/zinc/02/45/07/216024507.db2.gz CIHSDSGMPSAVFY-FQEVSTJZSA-N 1 0 334.467 3.405 50 30 EGEARO C=CCN1CC2(CCC1=O)CC[NH+](CC[C@@H](O)c1ccccc1)CC2 ZINC000091550722 218020587 /nfs/dbraw/zinc/02/05/87/218020587.db2.gz KMJSFGFSERJNGC-LJQANCHMSA-N 1 0 342.483 3.001 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN(CC)CC)[C@H]3C[C@@H]12 ZINC000022920501 277812486 /nfs/dbraw/zinc/81/24/86/277812486.db2.gz OZLBETOWSCJFKV-WVXKDWSHSA-N 1 0 348.531 3.232 50 30 biogenic EGEARO CC(C)Oc1cccc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)c1 ZINC000071708059 454210300 /nfs/dbraw/zinc/21/03/00/454210300.db2.gz REXCWGVZDUBCLV-UHFFFAOYSA-N 1 0 336.439 3.457 50 30 EGEARO Cc1ccc(Cl)c(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)c1F ZINC000071754002 454213945 /nfs/dbraw/zinc/21/39/45/454213945.db2.gz OEPBOBATCIIARQ-VIFPVBQESA-N 1 0 330.794 3.119 50 30 EGEARO N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccccc2)C1 ZINC000091364973 454430198 /nfs/dbraw/zinc/43/01/98/454430198.db2.gz DQUKDMFBQDKRDX-UYAOXDASSA-N 1 0 345.446 3.295 50 30 EGEARO N#Cc1cccc(-c2ccc(C(=O)N3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000426370453 457814779 /nfs/dbraw/zinc/81/47/79/457814779.db2.gz ITXBOISKVGXIIR-UHFFFAOYSA-N 1 0 345.446 3.393 50 30 EGEARO C[C@@H](c1ccc2c(c1)OCCO2)[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000952965282 1334626305 /nfs/dbraw/zinc/62/63/05/1334626305.db2.gz GCIRVKCCVQDIRT-AWEZNQCLSA-N 1 0 343.448 3.056 50 30 EGEARO COC(=O)c1sccc1NC(C=C[NH+](C)C)=CC(=O)C(F)(F)F ZINC000052525198 214133169 /nfs/dbraw/zinc/13/31/69/214133169.db2.gz MGUCOTQPEHECQT-UFEJRDAESA-N 1 0 348.346 3.037 50 30 EGEARO N#Cc1ccccc1CN1C[C@H]2CC[C@H](C[N@H+]2Cc2ccccn2)C1 ZINC000091713623 218054030 /nfs/dbraw/zinc/05/40/30/218054030.db2.gz UTLPATIFHSMAQB-LAUBAEHRSA-N 1 0 332.451 3.050 50 30 EGEARO C=CCOc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000008991126 258017804 /nfs/dbraw/zinc/01/78/04/258017804.db2.gz FANOEWKNHRDCRL-GOSISDBHSA-N 1 0 340.423 3.411 50 30 EGEARO N#Cc1cc(F)cc(C(=O)N2CCC[N@H+](Cc3cccs3)CC2)c1 ZINC000077356568 454096521 /nfs/dbraw/zinc/09/65/21/454096521.db2.gz WCFRVPBEQYMFIV-UHFFFAOYSA-N 1 0 343.427 3.107 50 30 EGEARO Cc1ccc([C@H]2CN(c3cccc(C#N)n3)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000095385228 454200226 /nfs/dbraw/zinc/20/02/26/454200226.db2.gz GYVAXNFELCMOTN-CEMLEFRQSA-N 1 0 344.462 3.328 50 30 EGEARO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000252441361 455804209 /nfs/dbraw/zinc/80/42/09/455804209.db2.gz SJTSZVLGFLZBFK-ZYLDRMEDSA-N 1 0 339.459 3.318 50 30 EGEARO OCC#Cc1csc(C[NH2+][C@H]2CCCN(CC3CCCCC3)C2)c1 ZINC000019730687 1291193068 /nfs/dbraw/zinc/19/30/68/1291193068.db2.gz PUWNQFVEHKGXBA-IBGZPJMESA-N 1 0 346.540 3.226 50 30 EGEARO CC[N@@H+]1CCC[C@H](CN2CCc3[nH]nc(-c4cccc(C#N)c4)c3C2)C1 ZINC000019839004 1291193988 /nfs/dbraw/zinc/19/39/88/1291193988.db2.gz QPABRWDVBKXLHX-KRWDZBQOSA-N 1 0 349.482 3.038 50 30 EGEARO C=CCOc1ccccc1C[N@H+]1CC[C@]2(C1)CCCN(C(C)=O)C2 ZINC000067605726 215168194 /nfs/dbraw/zinc/16/81/94/215168194.db2.gz UCJPKENNEUWHRJ-FQEVSTJZSA-N 1 0 328.456 3.086 50 30 EGEARO C=CCC(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000011874704 211263490 /nfs/dbraw/zinc/26/34/90/211263490.db2.gz GCTTYFPVLHBGMN-IBGZPJMESA-N 1 0 334.504 3.225 50 30 EGEARO COc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1OC ZINC000004542450 257845256 /nfs/dbraw/zinc/84/52/56/257845256.db2.gz UHOFQHZKYJEEDA-UHFFFAOYSA-N 1 0 348.422 3.465 50 30 EGEARO C=C(C)COc1cccc(C(=O)N2CC([N@H+]3CCCC[C@@H]3C)C2)c1 ZINC000055036752 258014966 /nfs/dbraw/zinc/01/49/66/258014966.db2.gz BDAQQVLAQZQZGU-INIZCTEOSA-N 1 0 328.456 3.340 50 30 EGEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1c(F)cccc1Cl ZINC000000070477 277022064 /nfs/dbraw/zinc/02/20/64/277022064.db2.gz YRYKSVAWKIVTBE-OWHAOFTHSA-N 1 0 332.853 3.477 50 30 EGEARO COc1c2c(cc3c1[C@H](CC(=O)C=C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000526448 452614416 /nfs/dbraw/zinc/61/44/16/452614416.db2.gz RCGNQIQZSCIAIH-HNNXBMFYSA-N 1 0 332.420 3.023 50 30 biogenic EGEARO N=C(NOC(=O)c1cccs1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004784785 452818781 /nfs/dbraw/zinc/81/87/81/452818781.db2.gz RTYZETGLNMGBNB-UHFFFAOYSA-N 1 0 343.452 3.211 50 30 EGEARO CC(C)CCCCCOc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000005689911 452894970 /nfs/dbraw/zinc/89/49/70/452894970.db2.gz QUSNYRAKLJXCJY-UHFFFAOYSA-N 1 0 329.448 3.236 50 30 EGEARO C=CCc1cc(OC)ccc1OCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006702193 452972613 /nfs/dbraw/zinc/97/26/13/452972613.db2.gz JTBWOLBWEDGPRS-UHFFFAOYSA-N 1 0 347.455 3.078 50 30 EGEARO C=CC/[NH+]=C(/SCC(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1 ZINC000017089767 453628859 /nfs/dbraw/zinc/62/88/59/453628859.db2.gz YZWDWMVYLGYSMU-WUKNDPDISA-N 1 0 333.413 3.149 50 30 EGEARO COc1ccc([C@@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2[NH+](C)C)cc1 ZINC000095501652 454222844 /nfs/dbraw/zinc/22/28/44/454222844.db2.gz GTDIODJRQLOASB-LEWJYISDSA-N 1 0 335.451 3.096 50 30 EGEARO C=CC[N@@H+](C)Cc1ccc(C(=O)Nc2nn(C)c3ccccc23)cc1 ZINC000065407327 454561503 /nfs/dbraw/zinc/56/15/03/454561503.db2.gz FHQQKJXFIKEDIY-UHFFFAOYSA-N 1 0 334.423 3.443 50 30 EGEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)cc1OC ZINC000006277686 523594090 /nfs/dbraw/zinc/59/40/90/523594090.db2.gz FMWAJGYCDKAXPT-UHFFFAOYSA-N 1 0 349.410 3.245 50 30 EGEARO C=CCn1cc(C[NH2+][C@H]2CCCN(Cc3cccs3)C2)c(C)n1 ZINC000952870318 1334583750 /nfs/dbraw/zinc/58/37/50/1334583750.db2.gz VXDZOVDOVCJEEO-KRWDZBQOSA-N 1 0 330.501 3.193 50 30 EGEARO C[N@@H+](Cc1cc(C#CCO)cs1)C[C@@H]1CCN(c2ccccc2)C1 ZINC000952969489 1334626781 /nfs/dbraw/zinc/62/67/81/1334626781.db2.gz NQHABQSPYBQNFR-SFHVURJKSA-N 1 0 340.492 3.050 50 30 EGEARO C[N@@H+](Cc1ccc(C#CCO)s1)C[C@H]1CCN(c2ccccc2)C1 ZINC000952986437 1334630372 /nfs/dbraw/zinc/63/03/72/1334630372.db2.gz HUBZQRCEEGDQIH-QGZVFWFLSA-N 1 0 340.492 3.050 50 30 EGEARO N#Cc1cccc(C(=O)NCC2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000043971567 454084744 /nfs/dbraw/zinc/08/47/44/454084744.db2.gz DQAFOUJHYLVIPL-UHFFFAOYSA-N 1 0 339.464 3.262 50 30 EGEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3cccc4cccnc43)C2)nc1 ZINC000065496591 454578391 /nfs/dbraw/zinc/57/83/91/454578391.db2.gz FZXUANYYAXKUEZ-KRWDZBQOSA-N 1 0 343.434 3.435 50 30 EGEARO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3nc4ccccc4s3)C2)nc1 ZINC000065496795 454578492 /nfs/dbraw/zinc/57/84/92/454578492.db2.gz OKUHJMCXZMASLL-OAHLLOKOSA-N 1 0 349.463 3.497 50 30 EGEARO N#CC1(c2ccccc2)CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000828644682 1292486807 /nfs/dbraw/zinc/48/68/07/1292486807.db2.gz ZHHVQFBHGCEJQV-UHFFFAOYSA-N 1 0 336.460 3.149 50 30 EGEARO N#Cc1cc(NC[C@H]2CCC[C@@H]3CCCC[N@H+]23)c([N+](=O)[O-])cc1C#N ZINC000004628961 210235381 /nfs/dbraw/zinc/23/53/81/210235381.db2.gz TWZKYQDKKNQNIW-JKSUJKDBSA-N 1 0 339.399 3.157 50 30 EGEARO C=C(C)COc1ccc(NC(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH+](C)C)cc1 ZINC000102784391 219231140 /nfs/dbraw/zinc/23/11/40/219231140.db2.gz NVJNXHFQDWYMFX-MNZLEMJZSA-N 1 0 343.471 3.445 50 30 EGEARO CCOc1ccccc1NC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164527 216592302 /nfs/dbraw/zinc/59/23/02/216592302.db2.gz KOUWNVXRSOSRFH-UHFFFAOYSA-N 1 0 331.460 3.329 50 30 EGEARO N#Cc1ccccc1C[NH+]1CCC2(C[C@@H](c3ccccc3)C(=O)N2)CC1 ZINC000095357036 218291067 /nfs/dbraw/zinc/29/10/67/218291067.db2.gz GNPZZDIGNSJZHT-FQEVSTJZSA-N 1 0 345.446 3.197 50 30 EGEARO COc1cccc(-c2nc(C#N)c(NCC[NH+]3CCCCC3)o2)c1 ZINC000096346176 218745771 /nfs/dbraw/zinc/74/57/71/218745771.db2.gz XIAAXLSQNWGJPS-UHFFFAOYSA-N 1 0 326.400 3.120 50 30 EGEARO C[NH+]1CCC(CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1 ZINC000426441704 257968042 /nfs/dbraw/zinc/96/80/42/257968042.db2.gz DZOKNFVUTYXUIV-UHFFFAOYSA-N 1 0 339.483 3.192 50 30 EGEARO C=CCNC(=O)N(C)C[C@H]1CCC[N@H+](CCc2ccccc2C)C1 ZINC000012298434 258017206 /nfs/dbraw/zinc/01/72/06/258017206.db2.gz SOVPDZPBBRWHIP-GOSISDBHSA-N 1 0 329.488 3.077 50 30 EGEARO CCC[NH+]1CCC(NC(=S)Nc2ccc(C(=O)OCC)cc2)CC1 ZINC000008682728 453221808 /nfs/dbraw/zinc/22/18/08/453221808.db2.gz VVEQNUNNUYVLKO-UHFFFAOYSA-N 1 0 349.500 3.435 50 30 EGEARO CC(C)[NH+](CC#CCNC(=O)CSc1ccc(F)cc1)C(C)C ZINC000075164496 453868400 /nfs/dbraw/zinc/86/84/00/453868400.db2.gz UDLNFYAKYFPCTQ-UHFFFAOYSA-N 1 0 336.476 3.156 50 30 EGEARO C[N@H+](CC#CCNC(=O)Cc1ccccc1Cl)Cc1ccccc1 ZINC000085470630 454030260 /nfs/dbraw/zinc/03/02/60/454030260.db2.gz FIPFMGCVOVOZBK-UHFFFAOYSA-N 1 0 340.854 3.134 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@H]4CO)[C@H]3C[C@@H]12 ZINC000252695221 455828661 /nfs/dbraw/zinc/82/86/61/455828661.db2.gz WNVZVCLBASTOLF-WKOMVXTHSA-N 1 0 347.499 3.147 50 30 biogenic EGEARO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000503933239 1297957104 /nfs/dbraw/zinc/95/71/04/1297957104.db2.gz SJTSZVLGFLZBFK-VHIOBYJXSA-N 1 0 339.459 3.318 50 30 EGEARO C=CCN(Cc1cccc(OC)c1)C(=O)CC[N@@H+]1C[C@@H]2CC[C@H]1C2 ZINC000952869110 1334583833 /nfs/dbraw/zinc/58/38/33/1334583833.db2.gz ILWHSINKOXGLAH-MSOLQXFVSA-N 1 0 328.456 3.084 50 30 EGEARO OCC#Cc1csc(C[NH+]2CCC([C@@H](O)c3cccs3)CC2)c1 ZINC000952982638 1334629893 /nfs/dbraw/zinc/62/98/93/1334629893.db2.gz QYRCKFULZWQORN-GOSISDBHSA-N 1 0 347.505 3.099 50 30 EGEARO C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(C(N)=O)c1 ZINC000004714730 210256356 /nfs/dbraw/zinc/25/63/56/210256356.db2.gz XJIOGGFMZMCBFA-HNNXBMFYSA-O 1 0 331.395 3.184 50 30 EGEARO C[NH+](C)CCCOc1cccc(-c2cc(C3CC3)nc(N)c2C#N)c1 ZINC000067872343 215237210 /nfs/dbraw/zinc/23/72/10/215237210.db2.gz IUAJFPBQKUFBRF-UHFFFAOYSA-N 1 0 336.439 3.410 50 30 EGEARO CCn1cc(C[N@@H+]2CCC[C@@H](C(=O)Cc3ccccc3)C2)cc1C#N ZINC000072424569 216214435 /nfs/dbraw/zinc/21/44/35/216214435.db2.gz MGGVARJQTPZNEN-LJQANCHMSA-N 1 0 335.451 3.403 50 30 EGEARO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccccn1)C2 ZINC000095378341 218310954 /nfs/dbraw/zinc/31/09/54/218310954.db2.gz FASXGFRHXZZVHM-LAUBAEHRSA-N 1 0 332.451 3.050 50 30 EGEARO CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000002276045 258049444 /nfs/dbraw/zinc/04/94/44/258049444.db2.gz JIIOQUBMHDSXOQ-PXLXIMEGSA-N 1 0 339.439 3.214 50 30 EGEARO CCOC(=O)[C@H](C#N)[C@]1(Cc2ccccc2)C[C@H](C)[N@H+](C)C[C@H]1C ZINC000244685585 455275884 /nfs/dbraw/zinc/27/58/84/455275884.db2.gz ISTLFIQBNBWVQL-JMVFIXPQSA-N 1 0 328.456 3.278 50 30 EGEARO COc1cccc2cc(C(=O)C[n+]3ccc4ccccc4c3)c(=O)oc21 ZINC000002072130 452685527 /nfs/dbraw/zinc/68/55/27/452685527.db2.gz NNDFVSBTXMJDLB-UHFFFAOYSA-N 1 0 346.362 3.125 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@@H]4CO)[C@H]3C[C@H]12 ZINC000004046982 452791228 /nfs/dbraw/zinc/79/12/28/452791228.db2.gz WNVZVCLBASTOLF-WGVHSKNFSA-N 1 0 347.499 3.147 50 30 biogenic EGEARO COc1cc2c(cc1OC)[C@@H]1C/C(=N\O)[C@H](CC(C)C)C[N@@H+]1CC2 ZINC000012401410 453359593 /nfs/dbraw/zinc/35/95/93/453359593.db2.gz APWMOWABPJKXTE-ASSFOTHBSA-N 1 0 332.444 3.499 50 30 EGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1 ZINC000017014256 453626577 /nfs/dbraw/zinc/62/65/77/453626577.db2.gz NGXRPSMINLQWFI-UHFFFAOYSA-N 1 0 333.411 3.132 50 30 EGEARO C=CCc1cc(C[N@@H+]2CCOC3(CC[NH2+]CC3)C2)ccc1OC(C)C ZINC000820505637 1319900740 /nfs/dbraw/zinc/90/07/40/1319900740.db2.gz KVTDDMKCLSCAHD-UHFFFAOYSA-N 1 0 344.499 3.157 50 30 EGEARO C=CCc1cc(C[NH2+][C@@H]2CCCN(C(=O)C(C)C)C2)ccc1OC ZINC000952961341 1334625658 /nfs/dbraw/zinc/62/56/58/1334625658.db2.gz FIOSPBQRBJRRBZ-GOSISDBHSA-N 1 0 330.472 3.160 50 30 EGEARO COC(=O)c1scc(-c2ccc(OC)c(OC)c2)c1/[NH+]=C/N(C)C ZINC000100025596 219089130 /nfs/dbraw/zinc/08/91/30/219089130.db2.gz FLRVZRKVCUFCEQ-VCHYOVAHSA-N 1 0 348.424 3.440 50 30 EGEARO Cc1ccccc1-c1ncc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)s1 ZINC000072128172 216019364 /nfs/dbraw/zinc/01/93/64/216019364.db2.gz YZNWXRMOEDQKCP-UHFFFAOYSA-N 1 0 347.447 3.280 50 30 EGEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]C2CC2)c1=O ZINC000012100286 211291232 /nfs/dbraw/zinc/29/12/32/211291232.db2.gz SDQVHKXTVDLOMH-UHFFFAOYSA-N 1 0 348.830 3.023 50 30 EGEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005042449 210372822 /nfs/dbraw/zinc/37/28/22/210372822.db2.gz JDHJRNANRYUJMA-UHFFFAOYSA-N 1 0 349.346 3.420 50 30 EGEARO CC1(C)CC(NC2=C(Cl)C(=O)c3ccccc3C2=O)CC(C)(C)[NH2+]1 ZINC000102132318 273579025 /nfs/dbraw/zinc/57/90/25/273579025.db2.gz JNAYGWXYPRJFMF-UHFFFAOYSA-N 1 0 346.858 3.415 50 30 EGEARO N#Cc1c(N)nc2c(c1-c1c(F)ccc(F)c1Cl)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071746717 303177186 /nfs/dbraw/zinc/17/71/86/303177186.db2.gz NDERZQJQDMTTHS-WRWORJQWSA-N 1 0 346.768 3.483 50 30 EGEARO N#Cc1ccc(-c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc2)cc1 ZINC000000380606 452576878 /nfs/dbraw/zinc/57/68/78/452576878.db2.gz NEIURDCIMIBDQF-FQEVSTJZSA-N 1 0 336.435 3.451 50 30 EGEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c(C)c1 ZINC000002529507 452704524 /nfs/dbraw/zinc/70/45/24/452704524.db2.gz FBAGVKOXZUPGQE-UHFFFAOYSA-N 1 0 348.382 3.444 50 30 EGEARO CC[NH+](CC)CCNc1nc(SC)nc(-c2ccccc2)c1C#N ZINC000031773600 453854333 /nfs/dbraw/zinc/85/43/33/453854333.db2.gz IISAPUMVUGZKAA-UHFFFAOYSA-N 1 0 341.484 3.491 50 30 EGEARO COC(CNC1=[NH+]C[C@H](c2ccccc2)Sc2ccccc21)OC ZINC000096027531 454264889 /nfs/dbraw/zinc/26/48/89/454264889.db2.gz BRVVXTSUTXQVHQ-QGZVFWFLSA-N 1 0 342.464 3.489 50 30 EGEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000002063946 527195524 /nfs/dbraw/zinc/19/55/24/527195524.db2.gz NQNKRHIGFMVCEI-UHFFFAOYSA-O 1 0 348.382 3.112 50 30 EGEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)Cc1ccc2nonc2c1 ZINC000823709198 1320199208 /nfs/dbraw/zinc/19/92/08/1320199208.db2.gz FSYRIXZWOSMIRG-UHFFFAOYSA-N 1 0 341.436 3.039 50 30 EGEARO C[C@@H]([NH2+]Cc1ccc(C#CCO)s1)c1ccccc1-n1cccn1 ZINC000952976212 1334628637 /nfs/dbraw/zinc/62/86/37/1334628637.db2.gz UYJRURGLLBJWGD-OAHLLOKOSA-N 1 0 337.448 3.128 50 30 EGEARO N#Cc1ccc(C(=O)NC[C@@H](c2ccsc2)[NH+]2CCCC2)cc1 ZINC000008862585 283128719 /nfs/dbraw/zinc/12/87/19/283128719.db2.gz UJDSKWFUEMWRRT-KRWDZBQOSA-N 1 0 325.437 3.187 50 30 EGEARO CC(C)Cc1nc(NCCC[NH+](C)C)c(C#N)c2c1COC(C)(C)C2 ZINC000020057628 212099040 /nfs/dbraw/zinc/09/90/40/212099040.db2.gz DZBWNOLTKGTPFW-UHFFFAOYSA-N 1 0 344.503 3.367 50 30 EGEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(OC(C)C)c(CO)c2)C1 ZINC000091651139 218039826 /nfs/dbraw/zinc/03/98/26/218039826.db2.gz CCINYGOAIZRAGD-FQEVSTJZSA-N 1 0 333.472 3.117 50 30 EGEARO C[N@@H+]1CCCC[C@H]1CCC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000095357862 218291786 /nfs/dbraw/zinc/29/17/86/218291786.db2.gz JUOYGULCILMIDZ-IBGZPJMESA-N 1 0 339.483 3.335 50 30 EGEARO CC(C)(C)[N@@H+](CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002288358 452692974 /nfs/dbraw/zinc/69/29/74/452692974.db2.gz FHUGZXQNMAIUBO-UHFFFAOYSA-N 1 0 337.463 3.019 50 30 EGEARO C[N@@H+]1CCCN(c2oc(C34CC5CC(CC(C5)C3)C4)nc2C#N)CC1 ZINC000072427533 454295684 /nfs/dbraw/zinc/29/56/84/454295684.db2.gz PEPUYROMXUKDTM-UHFFFAOYSA-N 1 0 340.471 3.156 50 30 EGEARO C=CCn1cc(C[NH2+]C[C@@H](c2ccccc2Cl)N(C)C)c(C)n1 ZINC000055211326 519280804 /nfs/dbraw/zinc/28/08/04/519280804.db2.gz ADIQQBBKJMDMTH-SFHVURJKSA-N 1 0 332.879 3.423 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)C=Cc2ccccc2Cl)cc1 ZINC000004204895 523368163 /nfs/dbraw/zinc/36/81/63/523368163.db2.gz AUGBIRFLPXSMPS-DHZHZOJOSA-N 1 0 330.771 3.226 50 30 EGEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccc(C)cc2Cl)cc1 ZINC000004674765 523865793 /nfs/dbraw/zinc/86/57/93/523865793.db2.gz UYQRMCSFXYNNBA-UHFFFAOYSA-N 1 0 332.787 3.329 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2cccc3ccccc32)cc1 ZINC000004951864 525941879 /nfs/dbraw/zinc/94/18/79/525941879.db2.gz IHMVYSXSZFABHV-UHFFFAOYSA-N 1 0 334.375 3.391 50 30 EGEARO O=C(/C=C/C(=O)c1ccccc1)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000004064030 527593285 /nfs/dbraw/zinc/59/32/85/527593285.db2.gz IIAHFBKBTSDKEN-AAIOHFERSA-N 1 0 327.424 3.233 50 30 biogenic EGEARO O=C(C[n+]1cc2ccccc2cn1)Nc1cc(Cl)cc(Cl)c1 ZINC000002532625 546507176 /nfs/dbraw/zinc/50/71/76/546507176.db2.gz STVSJPRNQOGVNF-UHFFFAOYSA-O 1 0 333.198 3.468 50 30 EGEARO C=CCc1cc(C[NH+]2CCC(NC(C)=O)CC2)ccc1OC(C)C ZINC000055413202 214321312 /nfs/dbraw/zinc/32/13/12/214321312.db2.gz NULVVDFDOZKNLQ-UHFFFAOYSA-N 1 0 330.472 3.303 50 30 EGEARO Cc1cc(C)cc(O[C@@H](C)c2ccnc3nc(/N=C/N(C)C)nn32)c1 ZINC000100912195 219111176 /nfs/dbraw/zinc/11/11/76/219111176.db2.gz HISMRUWQMRIUPQ-HXJASHHUSA-N 1 0 338.415 3.103 50 30 EGEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](CNC(=O)C2CCCCC2)C1 ZINC000067880296 215238631 /nfs/dbraw/zinc/23/86/31/215238631.db2.gz QZZKLCIFIGENMP-KRWDZBQOSA-N 1 0 339.483 3.467 50 30 EGEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3cccc(-c4ccccn4)c3)c2C1 ZINC000072172481 216063375 /nfs/dbraw/zinc/06/33/75/216063375.db2.gz GSEKBAMQKXZZCL-UHFFFAOYSA-N 1 0 341.418 3.252 50 30 EGEARO CCOc1ccc(/C=C/c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1 ZINC000004867795 210306784 /nfs/dbraw/zinc/30/67/84/210306784.db2.gz SSUIZLWEFVWTGI-DHZHZOJOSA-N 1 0 340.427 3.479 50 30 aggregator EGEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1cccc(OC)n1 ZINC000067742380 258010779 /nfs/dbraw/zinc/01/07/79/258010779.db2.gz YLEILFJQYJXLKB-QGZVFWFLSA-N 1 0 327.428 3.331 50 30 EGEARO CN(C)c1ccc(C(=[NH2+])NOC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000019909649 258056998 /nfs/dbraw/zinc/05/69/98/258056998.db2.gz VPXKEECWRNQFKF-UHFFFAOYSA-N 1 0 332.791 3.275 50 30 EGEARO CC1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 ZINC000004073763 278547799 /nfs/dbraw/zinc/54/77/99/278547799.db2.gz CDNNTTNHJTXEIK-DOVHUEEUSA-N 1 0 347.499 3.245 50 30 biogenic EGEARO CCCC1c2cccn2CC[N+]1=CC(=O)c1ccc(OCC)cc1 ZINC000001857531 452678209 /nfs/dbraw/zinc/67/82/09/452678209.db2.gz BHGUJWCBGOCWJZ-UHFFFAOYSA-N 1 0 325.432 3.385 50 30 EGEARO CC[NH+](CC)CCCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000002370795 452695005 /nfs/dbraw/zinc/69/50/05/452695005.db2.gz VXTBZPMTIDEPGD-UHFFFAOYSA-N 1 0 343.387 3.265 50 30 EGEARO C[NH+](C)CCSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 ZINC000006755515 452983910 /nfs/dbraw/zinc/98/39/10/452983910.db2.gz GAZINRNQIQQXTE-UHFFFAOYSA-N 1 0 330.501 3.086 50 30 EGEARO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3cccc4cccnc43)C2)nc1 ZINC000065496585 454578792 /nfs/dbraw/zinc/57/87/92/454578792.db2.gz FZXUANYYAXKUEZ-QGZVFWFLSA-N 1 0 343.434 3.435 50 30 EGEARO CO[C@]12CC[N@H+](Cc3cccc(C#N)c3)[C@H]1C[C@H](OCC1CC1)CC2 ZINC000426641450 457868743 /nfs/dbraw/zinc/86/87/43/457868743.db2.gz UXPSKWSWNRQCCZ-QHAWAJNXSA-N 1 0 340.467 3.497 50 30 EGEARO Cc1ccc(CN(CC[NH+](C)C)Cc2cc(C#CCO)cs2)s1 ZINC000055568718 524407415 /nfs/dbraw/zinc/40/74/15/524407415.db2.gz MZKRHNAHHRZQPT-UHFFFAOYSA-N 1 0 348.537 3.026 50 30 EGEARO N#Cc1ccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)cc1 ZINC000005892293 526587225 /nfs/dbraw/zinc/58/72/25/526587225.db2.gz IURPMNPOCAGGJH-UHFFFAOYSA-N 1 0 334.786 3.444 50 30 EGEARO CC1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1 ZINC001772492717 1441416042 /nfs/dbraw/zinc/41/60/42/1441416042.db2.gz ASHKYTHYJZVSKW-QEHOSYAESA-N 1 0 347.499 3.244 50 30 EGEARO CCOC(=O)[C@](C#N)(CC[NH+](C)C)c1csc2ccc(C)cc21 ZINC000002049125 209814098 /nfs/dbraw/zinc/81/40/98/209814098.db2.gz OITLBMGNMSSCEX-SFHVURJKSA-N 1 0 330.453 3.486 50 30 EGEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)n1C ZINC000020820241 212173616 /nfs/dbraw/zinc/17/36/16/212173616.db2.gz QALIMDNNYMVREN-HNNXBMFYSA-N 1 0 344.484 3.178 50 30 EGEARO CC(C)CN1CC2(CC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000091643389 218036481 /nfs/dbraw/zinc/03/64/81/218036481.db2.gz SCFRRNCXLZXJFM-UHFFFAOYSA-N 1 0 325.456 3.029 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(Br)cc2)cc1 ZINC000005102770 210390308 /nfs/dbraw/zinc/39/03/08/210390308.db2.gz ZDZCXEASLAOCHI-UHFFFAOYSA-N 1 0 333.185 3.235 50 30 EGEARO C=CCc1ccc(OCC[NH+]2CCC(C(=O)OCC)CC2)c(OC)c1 ZINC000006701710 258044836 /nfs/dbraw/zinc/04/48/36/258044836.db2.gz ODCCGBAZOWECBT-UHFFFAOYSA-N 1 0 347.455 3.078 50 30 EGEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1cccc(OC)n1 ZINC000067742381 258011052 /nfs/dbraw/zinc/01/10/52/258011052.db2.gz YLEILFJQYJXLKB-KRWDZBQOSA-N 1 0 327.428 3.331 50 30 EGEARO C=CCN(Cc1ccc(C)s1)C(=O)C[C@H]1C[N@H+](C(C)C)CCO1 ZINC000055042719 258015067 /nfs/dbraw/zinc/01/50/67/258015067.db2.gz DVWKFALIRYNFNL-INIZCTEOSA-N 1 0 336.501 3.070 50 30 EGEARO COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)c(C)c1 ZINC000067446878 286263042 /nfs/dbraw/zinc/26/30/42/286263042.db2.gz HTPUVHFWPQNAKD-YVEFUNNKSA-N 1 0 334.423 3.211 50 30 EGEARO C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H]2C[NH+]3CCC2CC3)c1 ZINC000000094195 452506801 /nfs/dbraw/zinc/50/68/01/452506801.db2.gz ONZMAEXKDOLEOZ-GOSISDBHSA-N 1 0 327.472 3.348 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@@H]4CO)[C@H]3C[C@@H]12 ZINC000004046979 452790190 /nfs/dbraw/zinc/79/01/90/452790190.db2.gz WNVZVCLBASTOLF-OETXXJDVSA-N 1 0 347.499 3.147 50 30 biogenic EGEARO Cc1cccc(-c2cc[n+](CC(=O)c3ccccc3[N+](=O)[O-])cn2)c1 ZINC000005711133 452898061 /nfs/dbraw/zinc/89/80/61/452898061.db2.gz HEHGNOZINKGCHE-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO CC[NH+]1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1 ZINC000006757297 452984986 /nfs/dbraw/zinc/98/49/86/452984986.db2.gz CCRKYFWCNIKEHB-UHFFFAOYSA-N 1 0 326.488 3.172 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCSCC4)[C@H]3C[C@@H]12 ZINC000061992882 454363781 /nfs/dbraw/zinc/36/37/81/454363781.db2.gz ZCCNWNMIFSQHGL-OGJJZOIMSA-N 1 0 335.513 3.349 50 30 biogenic EGEARO COc1ccc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)cc1F ZINC000065498649 454577996 /nfs/dbraw/zinc/57/79/96/454577996.db2.gz QXKUAOHZLFNTCD-OAHLLOKOSA-N 1 0 340.402 3.035 50 30 EGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 ZINC000299774797 456780498 /nfs/dbraw/zinc/78/04/98/456780498.db2.gz JGJSCHBIWRJRPC-AWEZNQCLSA-N 1 0 342.361 3.242 50 30 EGEARO C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)[NH+]1CCCCCC1 ZINC000952960983 1334625849 /nfs/dbraw/zinc/62/58/49/1334625849.db2.gz UQKGVLBZIHJTRR-KRWDZBQOSA-N 1 0 330.472 3.474 50 30 EGEARO OCC#Cc1csc(C[NH+]2CCC([C@H](O)c3cccs3)CC2)c1 ZINC000952982653 1334629922 /nfs/dbraw/zinc/62/99/22/1334629922.db2.gz QYRCKFULZWQORN-SFHVURJKSA-N 1 0 347.505 3.099 50 30 EGEARO C=CCn1ncc(C[N@H+](Cc2ccc(F)cc2)[C@@H](CC)CO)c1C ZINC000055199416 214287481 /nfs/dbraw/zinc/28/74/81/214287481.db2.gz AJBZLXDWTNEGET-IBGZPJMESA-N 1 0 331.435 3.290 50 30 EGEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)n1C ZINC000020820237 212174282 /nfs/dbraw/zinc/17/42/82/212174282.db2.gz QALIMDNNYMVREN-OAHLLOKOSA-N 1 0 344.484 3.178 50 30 EGEARO CC[N@@H+](CC#C[C@](O)(c1ccccc1)C1(CC)CCCC1)CCO ZINC000002286967 258017549 /nfs/dbraw/zinc/01/75/49/258017549.db2.gz OGQPMELVOBPBML-NRFANRHFSA-N 1 0 329.484 3.162 50 30 EGEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CC)CC1 ZINC000000521153 273766479 /nfs/dbraw/zinc/76/64/79/273766479.db2.gz LVNIRRLSRMHXSP-UHFFFAOYSA-N 1 0 347.466 3.372 50 30 EGEARO C[NH+]1CCC(N(CCc2ccccc2)C(=O)c2ccc(C#N)cc2)CC1 ZINC000072439491 277026931 /nfs/dbraw/zinc/02/69/31/277026931.db2.gz ZNTQFAFXDGHICW-UHFFFAOYSA-N 1 0 347.462 3.337 50 30 EGEARO C[NH+](C)CCNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000000085702 452502280 /nfs/dbraw/zinc/50/22/80/452502280.db2.gz BPAIWACZMOLEQM-UHFFFAOYSA-N 1 0 333.439 3.211 50 30 EGEARO C[NH+](C)CCCNc1oc(COc2cccc(Cl)c2)nc1C#N ZINC000002419898 452697956 /nfs/dbraw/zinc/69/79/56/452697956.db2.gz ZIASWKFZVGUFRU-UHFFFAOYSA-N 1 0 334.807 3.142 50 30 EGEARO Cc1cc(C)n([C@H]2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)n1 ZINC000065533178 454586034 /nfs/dbraw/zinc/58/60/34/454586034.db2.gz HHUWHMSSPJZZTD-FQEVSTJZSA-N 1 0 337.467 3.069 50 30 EGEARO N#C[C@@H]1CCCN(C(=O)c2cccc(C[NH+]3CCCCCC3)c2)C1 ZINC000426494712 457842668 /nfs/dbraw/zinc/84/26/68/457842668.db2.gz XZRIUORAEIFFRC-SFHVURJKSA-N 1 0 325.456 3.438 50 30 EGEARO CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]Cc2cccc(C#N)c2)CC1 ZINC000255190401 534905862 /nfs/dbraw/zinc/90/58/62/534905862.db2.gz XBDOKNWCBLNDLW-QAQDUYKDSA-N 1 0 329.444 3.484 50 30 EGEARO Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1 ZINC000022010649 212270023 /nfs/dbraw/zinc/27/00/23/212270023.db2.gz FPOHNWQLNRZRFC-ZHACJKMWSA-N 1 0 349.434 3.327 50 30 fda EGEARO C=CC[NH2+]Cc1cc2cc(OC)c(OC)cc2n(CC(=C)Cl)c1=O ZINC000012331518 211348781 /nfs/dbraw/zinc/34/87/81/211348781.db2.gz FQCSOZLLFVLYMK-UHFFFAOYSA-N 1 0 348.830 3.047 50 30 EGEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cnc(-c3cccs3)nc2)C1 ZINC000091486666 218013178 /nfs/dbraw/zinc/01/31/78/218013178.db2.gz HZPOBSGMCIWOGU-GOSISDBHSA-N 1 0 329.469 3.356 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000005112082 210391588 /nfs/dbraw/zinc/39/15/88/210391588.db2.gz SRPCCVXIEGXEQI-UHFFFAOYSA-N 1 0 339.178 3.479 50 30 EGEARO CO[C@]12CC[N@H+](Cc3cc(C#N)c(C)[nH]3)[C@H]1C[C@H](OCC1CC1)CC2 ZINC000299785742 258093142 /nfs/dbraw/zinc/09/31/42/258093142.db2.gz LLTIFDKEJWOKSP-HSALFYBXSA-N 1 0 343.471 3.133 50 30 EGEARO CCCCCCCCc1ccc2c(c1)CC[C@H](C([NH3+])(CO)CO)C2 ZINC000049780570 278670426 /nfs/dbraw/zinc/67/04/26/278670426.db2.gz FCWUGFDEMJLPMH-FQEVSTJZSA-N 1 0 333.516 3.377 50 30 EGEARO CCc1nc(NCC[NH+](CC)CC)c(C#N)c2c1COC(C)(C)C2 ZINC000000203324 452535467 /nfs/dbraw/zinc/53/54/67/452535467.db2.gz DOYGRGPAKAJNGP-UHFFFAOYSA-N 1 0 330.476 3.121 50 30 EGEARO CC(C)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000001813254 452679495 /nfs/dbraw/zinc/67/94/95/452679495.db2.gz XUPWMFVPLKVQOJ-OAQYLSRUSA-N 1 0 329.484 3.161 50 30 EGEARO C[NH+](C)CCOC(=O)Nc1ccc(C(=O)C=Cc2ccccc2)nc1 ZINC000004566926 452808676 /nfs/dbraw/zinc/80/86/76/452808676.db2.gz HLQPYMZCWWVVNO-FLIBITNWSA-N 1 0 339.395 3.088 50 30 EGEARO C[N@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012707404 453391951 /nfs/dbraw/zinc/39/19/51/453391951.db2.gz UNSCKPLMKVOQES-NRFANRHFSA-N 1 0 332.447 3.161 50 30 EGEARO Cc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1 ZINC000016994490 453626006 /nfs/dbraw/zinc/62/60/06/453626006.db2.gz OBSNFFYFHKZABQ-UHFFFAOYSA-N 1 0 347.438 3.441 50 30 EGEARO CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991049 453821697 /nfs/dbraw/zinc/82/16/97/453821697.db2.gz PGSVUYNLTFJKIO-KRWDZBQOSA-N 1 0 341.459 3.450 50 30 EGEARO C=CCOc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)cc1 ZINC000067756475 453963678 /nfs/dbraw/zinc/96/36/78/453963678.db2.gz KWCBXTOIUAYXMS-KBXCAEBGSA-N 1 0 346.434 3.459 50 30 EGEARO C=CCC[C@H](C[N@H+](C)Cc1ccoc1)Oc1ccnc(OC)c1C#N ZINC000072434649 454295963 /nfs/dbraw/zinc/29/59/63/454295963.db2.gz QGESXQCHQYIYBU-MRXNPFEDSA-N 1 0 341.411 3.400 50 30 EGEARO OCC#Cc1csc(C[NH2+][C@@H]2CCCN(CC3CCCCC3)C2)c1 ZINC000019730685 1291193671 /nfs/dbraw/zinc/19/36/71/1291193671.db2.gz PUWNQFVEHKGXBA-LJQANCHMSA-N 1 0 346.540 3.226 50 30 EGEARO C[NH+]1CCN(c2nc(-c3ccc(C#N)cc3)cc(C(C)(C)C)n2)CC1 ZINC000826782594 1320403624 /nfs/dbraw/zinc/40/36/24/1320403624.db2.gz CDZZTFCAIIPSOO-UHFFFAOYSA-N 1 0 335.455 3.065 50 30 EGEARO C=CCn1cc(C[NH2+][C@@H]2CCCN(Cc3cccs3)C2)c(C)n1 ZINC000952870319 1334583928 /nfs/dbraw/zinc/58/39/28/1334583928.db2.gz VXDZOVDOVCJEEO-QGZVFWFLSA-N 1 0 330.501 3.193 50 30 EGEARO Cc1ccsc1CN(CC[NH+](C)C)C(=O)c1ccccc1C#N ZINC000055211762 214289503 /nfs/dbraw/zinc/28/95/03/214289503.db2.gz RXXRIJAPJPMEJT-UHFFFAOYSA-N 1 0 327.453 3.132 50 30 EGEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067975544 215264829 /nfs/dbraw/zinc/26/48/29/215264829.db2.gz CIFDVWJLJHVNKD-IBGZPJMESA-N 1 0 339.483 3.467 50 30 EGEARO CS[C@@H](C)Cc1c(C#N)c(N)nc2c1C[N@@H+](C1CCCC1)CC2 ZINC000072165626 216054242 /nfs/dbraw/zinc/05/42/42/216054242.db2.gz OQYNAGYGZCPHEF-LBPRGKRZSA-N 1 0 330.501 3.130 50 30 EGEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1OC ZINC000004785968 210278324 /nfs/dbraw/zinc/27/83/24/210278324.db2.gz YCZWUJYTVGKREK-DZBQEORWSA-N 1 0 338.498 3.473 50 30 EGEARO N#Cc1ccc(N2CCC([NH2+]Cc3cccc4[nH]ccc43)CC2)nc1 ZINC000095524839 454227842 /nfs/dbraw/zinc/22/78/42/454227842.db2.gz BJSPXTDWOGGQDS-UHFFFAOYSA-N 1 0 331.423 3.193 50 30 EGEARO C[N@@H+]1CC[C@@]2(CCN(C(=O)Nc3ccc(C#N)c4ccccc34)C2)C1 ZINC000096130870 454290813 /nfs/dbraw/zinc/29/08/13/454290813.db2.gz QVQUZYFSNTZKHY-HXUWFJFHSA-N 1 0 334.423 3.271 50 30 EGEARO CC[C@@H](CO)[N@H+](Cc1cc(C#CCO)cs1)Cc1ccc(F)cc1 ZINC000055166106 522553575 /nfs/dbraw/zinc/55/35/75/522553575.db2.gz CXAIGJBCWBZCGQ-SFHVURJKSA-N 1 0 347.455 3.004 50 30 EGEARO C=CCOc1ccc(C(=O)N(CC)C[C@H]2CC[N@H+](C)C2)cc1OCC ZINC000055100505 214273507 /nfs/dbraw/zinc/27/35/07/214273507.db2.gz QIULLFZPFBXHDG-INIZCTEOSA-N 1 0 346.471 3.064 50 30 EGEARO CCCOC(=O)N1CCC[C@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1 ZINC000067714350 215192908 /nfs/dbraw/zinc/19/29/08/215192908.db2.gz IKMCSNVJJHHAQV-HXUWFJFHSA-N 1 0 341.455 3.393 50 30 EGEARO N#Cc1cccc(C[N@H+]2CCC[C@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067975542 215264795 /nfs/dbraw/zinc/26/47/95/215264795.db2.gz CIFDVWJLJHVNKD-LJQANCHMSA-N 1 0 339.483 3.467 50 30 EGEARO CC(C)[NH+](CC#CCNC(=O)CCSc1ccccc1)C(C)C ZINC000085470541 217671128 /nfs/dbraw/zinc/67/11/28/217671128.db2.gz VPKQGWDYWHEOGH-UHFFFAOYSA-N 1 0 332.513 3.407 50 30 EGEARO CC(C)c1nc(OCCC[NH+](C)C)c(C#N)c2c1COC(C)(C)C2 ZINC000012324555 211347713 /nfs/dbraw/zinc/34/77/13/211347713.db2.gz PEBLWVQSOCWMMJ-UHFFFAOYSA-N 1 0 331.460 3.258 50 30 EGEARO Cc1[nH]c(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccc2)C3)cc1C#N ZINC000095367354 218300411 /nfs/dbraw/zinc/30/04/11/218300411.db2.gz GFHCINLATCLYEA-GHTZIAJQSA-N 1 0 334.467 3.291 50 30 EGEARO C=CCOc1ccc2ccccc2c1C[NH2+]CCCN1CCOCC1 ZINC000019922640 258016583 /nfs/dbraw/zinc/01/65/83/258016583.db2.gz PFYNDXDDRGSFNJ-UHFFFAOYSA-N 1 0 340.467 3.217 50 30 EGEARO COc1nccc(-c2ccc3c4c(ccc3c2)O[C@H](C[NH3+])C4)c1C#N ZINC000067974375 278091269 /nfs/dbraw/zinc/09/12/69/278091269.db2.gz XMIXERNFOCYHLM-AWEZNQCLSA-N 1 0 331.375 3.044 50 30 EGEARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1 ZINC000003125023 452744349 /nfs/dbraw/zinc/74/43/49/452744349.db2.gz ATWQDNXFNRBSSL-UHFFFAOYSA-N 1 0 344.232 3.420 50 30 EGEARO CC1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 ZINC000012660002 453388649 /nfs/dbraw/zinc/38/86/49/453388649.db2.gz ASHKYTHYJZVSKW-BJFZXJCHSA-N 1 0 347.499 3.244 50 30 biogenic EGEARO Cc1ccccc1OCC(=O)ONC(=[NH2+])Cc1ccc(Cl)cc1 ZINC000013154685 453448609 /nfs/dbraw/zinc/44/86/09/453448609.db2.gz YSBMZEWRLALNAE-UHFFFAOYSA-N 1 0 332.787 3.085 50 30 EGEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000013768531 453489220 /nfs/dbraw/zinc/48/92/20/453489220.db2.gz CQKUJPBQXMGIDK-UHFFFAOYSA-O 1 0 332.427 3.336 50 30 EGEARO C=CC[N@@H+](C)CC[C@@]1(c2ccccc2)c2ccccc2N(N(C)C)C1=O ZINC000096027506 454264771 /nfs/dbraw/zinc/26/47/71/454264771.db2.gz OCLPDPOJWHCAJQ-JOCHJYFZSA-N 1 0 349.478 3.304 50 30 EGEARO COc1ccc(C[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1F ZINC000065498643 454578561 /nfs/dbraw/zinc/57/85/61/454578561.db2.gz XYPMWPGKVCQBCI-INIZCTEOSA-N 1 0 340.402 3.035 50 30 EGEARO N#Cc1cccc(-c2ccc(C(=O)N3CC[N@@H+]4CCC[C@@H]4C3)cc2)c1 ZINC000426412270 457824214 /nfs/dbraw/zinc/82/42/14/457824214.db2.gz KYNPLQYSMZFYFW-HXUWFJFHSA-N 1 0 331.419 3.145 50 30 EGEARO N#Cc1ccccc1-c1cccc(C(=O)N2CC[NH+](CC3CC3)CC2)c1 ZINC000426430623 457829724 /nfs/dbraw/zinc/82/97/24/457829724.db2.gz FFUICKACGPAPIU-UHFFFAOYSA-N 1 0 345.446 3.393 50 30 EGEARO C=C(C)COc1cccc(C[N@@H+](CCOC)C2CCN(C)CC2)c1 ZINC000055415119 518619919 /nfs/dbraw/zinc/61/99/19/518619919.db2.gz JRUVLTASOKSJRI-UHFFFAOYSA-N 1 0 332.488 3.184 50 30 EGEARO C=CCn1cc(C[NH2+][C@H]2CCCN(Cc3ccccc3F)C2)c(C)n1 ZINC000020598354 519282567 /nfs/dbraw/zinc/28/25/67/519282567.db2.gz MFGJCQSTPJIQAZ-IBGZPJMESA-N 1 0 342.462 3.271 50 30 EGEARO C=CCn1ncc(CN(CC[NH+](C)C)Cc2ccccc2C)c1C ZINC000055393342 519291717 /nfs/dbraw/zinc/29/17/17/519291717.db2.gz FQIJTLOLCFLROQ-UHFFFAOYSA-N 1 0 326.488 3.250 50 30 EGEARO Cc1ccccc1-c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cn1 ZINC000005712082 525003575 /nfs/dbraw/zinc/00/35/75/525003575.db2.gz FOCJJVQRNGBMBB-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO CN(C)c1cc[n+](/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000004276992 210159825 /nfs/dbraw/zinc/15/98/25/210159825.db2.gz JMMHNSUKHXZFCF-FMIVXFBMSA-N 1 0 332.221 3.156 50 30 EGEARO CC[NH+](CC)CCCNc1oc(-c2ccc(OC)cc2)nc1C#N ZINC000002378111 209844427 /nfs/dbraw/zinc/84/44/27/209844427.db2.gz LSKZYEDPYOPXPC-UHFFFAOYSA-N 1 0 328.416 3.366 50 30 EGEARO N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000035672562 213044650 /nfs/dbraw/zinc/04/46/50/213044650.db2.gz CAZUOFUZMZDVIC-MRXNPFEDSA-N 1 0 349.394 3.450 50 30 EGEARO C=C(C)CNc1ccc(C(=O)N2CC[N@H+](C(C)C)[C@H](CC)C2)cn1 ZINC000012429789 211378626 /nfs/dbraw/zinc/37/86/26/211378626.db2.gz RWYSMSSHZOURRT-QGZVFWFLSA-N 1 0 330.476 3.014 50 30 EGEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccccc3[N+](=O)[O-])cn2)cc1 ZINC000005794935 210538244 /nfs/dbraw/zinc/53/82/44/210538244.db2.gz XUTSNRUXGGOHEV-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO C=CCc1cc(OC)ccc1OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000006008124 452915173 /nfs/dbraw/zinc/91/51/73/452915173.db2.gz UQCLISNAFXATMP-SOLBZPMBSA-N 1 0 333.472 3.141 50 30 EGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccccc1F ZINC000013768278 453487513 /nfs/dbraw/zinc/48/75/13/453487513.db2.gz GXGVVFMEUGIAQI-UHFFFAOYSA-O 1 0 336.390 3.167 50 30 EGEARO CN(C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)[C@H]1CC[N@H+](C)C1 ZINC000426612681 457862198 /nfs/dbraw/zinc/86/21/98/457862198.db2.gz KWOCRKTWKLPBHF-SFHVURJKSA-N 1 0 337.398 3.140 50 30 EGEARO C=C(C)COc1ccccc1CN(CCOC)C1CC[NH+](C)CC1 ZINC000055197396 214287336 /nfs/dbraw/zinc/28/73/36/214287336.db2.gz XIMIPQTXLKYTRJ-UHFFFAOYSA-N 1 0 332.488 3.184 50 30 EGEARO COc1ccc(C[NH+]2CCCC2)cc1Oc1ccnc(OC)c1C#N ZINC000067722938 215195057 /nfs/dbraw/zinc/19/50/57/215195057.db2.gz QNHSVQOAWWWEJD-UHFFFAOYSA-N 1 0 339.395 3.359 50 30 EGEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccc2)C3)cc1 ZINC000095383309 283127950 /nfs/dbraw/zinc/12/79/50/283127950.db2.gz OOFXSKHNHKKBKI-PZJWPPBQSA-N 1 0 345.446 3.295 50 30 EGEARO CC(C)Cn1cc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c2ccccc21 ZINC000072164693 216052955 /nfs/dbraw/zinc/05/29/55/216052955.db2.gz OKQHFXMLJKUFMZ-UHFFFAOYSA-N 1 0 345.450 3.459 50 30 EGEARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)Cn1cc(/C=N/O)c2ccccc21 ZINC000012080467 211287413 /nfs/dbraw/zinc/28/74/13/211287413.db2.gz SGYVGMPHVDOWDO-VGLJXJTLSA-N 1 0 329.444 3.073 50 30 EGEARO C=CCCC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095385821 218317737 /nfs/dbraw/zinc/31/77/37/218317737.db2.gz CNWWHBPZRFBBAC-CEWLAPEOSA-N 1 0 340.467 3.050 50 30 EGEARO Cc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)cc1 ZINC000005683896 210516001 /nfs/dbraw/zinc/51/60/01/210516001.db2.gz YQBZOJXOVSHZDF-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO Cc1ccc(C(=O)[C@]2(C)N(O)[C@@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000001812038 452679905 /nfs/dbraw/zinc/67/99/05/452679905.db2.gz SWEZWYGQZZMOHC-YVEFUNNKSA-N 1 0 330.409 3.048 50 30 EGEARO COc1cccc(C[C@@]2(CO)CCC[N@H+](CC#Cc3ccccc3)C2)c1 ZINC000012570980 453377024 /nfs/dbraw/zinc/37/70/24/453377024.db2.gz HHBHOBJTPGNADA-QHCPKHFHSA-N 1 0 349.474 3.364 50 30 EGEARO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012707400 453392169 /nfs/dbraw/zinc/39/21/69/453392169.db2.gz UNSCKPLMKVOQES-OAQYLSRUSA-N 1 0 332.447 3.161 50 30 EGEARO Cc1ccccc1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000013770313 453487397 /nfs/dbraw/zinc/48/73/97/453487397.db2.gz PYNQXYIIMXDUPR-UHFFFAOYSA-O 1 0 332.427 3.336 50 30 EGEARO C=CCc1cc(-c2nccn2CC2([NH+](C)C)CCOCC2)ccc1O ZINC000082147491 453927272 /nfs/dbraw/zinc/92/72/72/453927272.db2.gz JHGSPCVCOZDXBE-UHFFFAOYSA-N 1 0 341.455 3.095 50 30 EGEARO C[N@H+](CC#CCNC(=O)Nc1ccccc1F)Cc1ccccc1 ZINC000085470654 454030208 /nfs/dbraw/zinc/03/02/08/454030208.db2.gz UHXIFBCQNCNNBP-UHFFFAOYSA-N 1 0 325.387 3.083 50 30 EGEARO C[NH+](C)[C@@H](CNC(=O)c1cccc(C#N)c1)c1cc2ccccc2o1 ZINC000575620049 459987997 /nfs/dbraw/zinc/98/79/97/459987997.db2.gz IEKJTKDTOPPULC-KRWDZBQOSA-N 1 0 333.391 3.337 50 30 EGEARO O=C(C[n+]1cnn(Cc2ccccc2)c1)c1ccc(Cl)cc1Cl ZINC000001796891 527195961 /nfs/dbraw/zinc/19/59/61/527195961.db2.gz NDQHYPZCTBFERE-UHFFFAOYSA-N 1 0 347.225 3.409 50 30 EGEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2nc3ccccc3o2)C1 ZINC000065512078 201155362 /nfs/dbraw/zinc/15/53/62/201155362.db2.gz KKCMHPBTOCOHHC-AWEZNQCLSA-N 1 0 333.395 3.028 50 30 EGEARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)Cn1cc(/C=N/O)c2ccccc21 ZINC000004247654 201594689 /nfs/dbraw/zinc/59/46/89/201594689.db2.gz SGYVGMPHVDOWDO-XVDLLDDLSA-N 1 0 329.444 3.073 50 30 EGEARO C=CCCC(=O)N(CCc1ccc(OC)cc1)CC1CC[NH+](C)CC1 ZINC000012073100 258017686 /nfs/dbraw/zinc/01/76/86/258017686.db2.gz XISADABTDPVIJY-UHFFFAOYSA-N 1 0 344.499 3.374 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027315 452790639 /nfs/dbraw/zinc/79/06/39/452790639.db2.gz DOKPHLDPKYIWJE-MCMGAVPUSA-N 1 0 343.467 3.132 50 30 biogenic EGEARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@H](O)Cn1cc(/C=N/O)c2ccccc21 ZINC000004247652 452797956 /nfs/dbraw/zinc/79/79/56/452797956.db2.gz SGYVGMPHVDOWDO-YUIYSEAXSA-N 1 0 329.444 3.073 50 30 EGEARO C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(C(N)=O)c1 ZINC000004714731 452814367 /nfs/dbraw/zinc/81/43/67/452814367.db2.gz XJIOGGFMZMCBFA-OAHLLOKOSA-O 1 0 331.395 3.184 50 30 EGEARO N#Cc1cccc(C[N@H+]2CC[C@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067787248 453966218 /nfs/dbraw/zinc/96/62/18/453966218.db2.gz QUWDBHLAGIJMTP-GOSISDBHSA-N 1 0 325.456 3.077 50 30 EGEARO N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000095391984 454201969 /nfs/dbraw/zinc/20/19/69/454201969.db2.gz RXXVUXULGCZKNE-AZUAARDMSA-N 1 0 345.446 3.295 50 30 EGEARO C=CCn1cc(C[NH2+]CCc2nccc(-c3ccccc3)n2)c(C)n1 ZINC000063844550 454454151 /nfs/dbraw/zinc/45/41/51/454454151.db2.gz KXIVNYOULKVYRH-UHFFFAOYSA-N 1 0 333.439 3.167 50 30 EGEARO C=CCOc1ccc(Cl)cc1C[NH+]1CCC2(CNC(=O)C2)CC1 ZINC000065526823 454583879 /nfs/dbraw/zinc/58/38/79/454583879.db2.gz IVEBGKGYNPBIAL-UHFFFAOYSA-N 1 0 334.847 3.007 50 30 EGEARO C=CCn1cc(C[NH2+]Cc2c[nH]nc2-c2ccc(OC)cc2)c(C)n1 ZINC000055120380 519280577 /nfs/dbraw/zinc/28/05/77/519280577.db2.gz UPGASJMDPZXCEY-UHFFFAOYSA-N 1 0 337.427 3.066 50 30 EGEARO CCOc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000023375015 520889432 /nfs/dbraw/zinc/88/94/32/520889432.db2.gz GYXQEZPVPQYTMA-UHFFFAOYSA-N 1 0 337.355 3.317 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000004985914 523367984 /nfs/dbraw/zinc/36/79/84/523367984.db2.gz XMZRSBJVVIJDKW-UHFFFAOYSA-N 1 0 339.178 3.479 50 30 EGEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc1 ZINC000004723547 523913286 /nfs/dbraw/zinc/91/32/86/523913286.db2.gz CNFANTDQHCLMMQ-UHFFFAOYSA-N 1 0 348.402 3.449 50 30 EGEARO Cc1cccc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)c1 ZINC000018116858 524721466 /nfs/dbraw/zinc/72/14/66/524721466.db2.gz XJBFXZHSQFDVTP-UHFFFAOYSA-N 1 0 332.787 3.085 50 30 EGEARO Cc1cc(N2C[C@@H]3CCC[C@]3(c3nnc(C4CC4)o3)C2)c(C#N)cn1 ZINC000685940869 550456473 /nfs/dbraw/zinc/45/64/73/550456473.db2.gz YGEWZLYURYGCDT-KXBFYZLASA-N 1 0 335.411 3.080 50 30 EGEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1cccs1 ZINC000016956572 201982947 /nfs/dbraw/zinc/98/29/47/201982947.db2.gz WZTXAZAKDIDZQN-UHFFFAOYSA-N 1 0 327.404 3.472 50 30 EGEARO Cc1ccc(NC(=[NH2+])Nc2nc(-c3ccccc3)cc(=O)[nH]2)c(C)c1 ZINC000020064190 202030598 /nfs/dbraw/zinc/03/05/98/202030598.db2.gz NAXGDJAVXOBVMS-UHFFFAOYSA-N 1 0 333.395 3.112 50 30 EGEARO CC(C)[C@H]1CN(C(=O)c2ccccc2C#N)CCC[N@@H+]1CC1CC1 ZINC000071765526 203110939 /nfs/dbraw/zinc/11/09/39/203110939.db2.gz JDHCFZHFZVWMTI-LJQANCHMSA-N 1 0 325.456 3.141 50 30 EGEARO CC(C)=CCN1CC2(CC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000091781233 203652167 /nfs/dbraw/zinc/65/21/67/203652167.db2.gz MAZXVCZHOHAUCE-UHFFFAOYSA-N 1 0 337.467 3.339 50 30 EGEARO CCOc1ccc(NC(=O)N2CC([N@@H+]3CCCC[C@@H]3C)C2)cc1C#N ZINC000299758542 258075813 /nfs/dbraw/zinc/07/58/13/258075813.db2.gz KBYUBIIZXJKFLZ-AWEZNQCLSA-N 1 0 342.443 3.047 50 30 EGEARO CC1(C)CC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)C1 ZINC000100280090 275808086 /nfs/dbraw/zinc/80/80/86/275808086.db2.gz NMVVTWKHYLJXTJ-UHFFFAOYSA-N 1 0 340.467 3.083 50 30 EGEARO COc1nccc(-c2ccc3c4c(ccc3c2)O[C@@H](C[NH3+])C4)c1C#N ZINC000067974373 278091272 /nfs/dbraw/zinc/09/12/72/278091272.db2.gz XMIXERNFOCYHLM-CQSZACIVSA-N 1 0 331.375 3.044 50 30 EGEARO CCCOc1ccc(C2[N+](=O)[C@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000004857568 452820994 /nfs/dbraw/zinc/82/09/94/452820994.db2.gz OTHKTCYNJSXXAK-LJQANCHMSA-N 1 0 346.427 3.098 50 30 EGEARO CCOc1ccc(/C=C/c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000008323887 453191495 /nfs/dbraw/zinc/19/14/95/453191495.db2.gz INMBTCQOQSZKET-JXMROGBWSA-N 1 0 326.400 3.089 50 30 EGEARO CNC(=O)c1ccc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)cc1 ZINC000299775746 456779906 /nfs/dbraw/zinc/77/99/06/456779906.db2.gz IPGNLQISGRXWLZ-UHFFFAOYSA-N 1 0 333.435 3.104 50 30 EGEARO COc1ccc(-c2cc[n+](CC(=O)c3ccc(C)cc3)cn2)cc1OC ZINC000006272991 523127069 /nfs/dbraw/zinc/12/70/69/523127069.db2.gz VPTLIPFPMMSSIC-UHFFFAOYSA-N 1 0 349.410 3.245 50 30 EGEARO OCCC#Cc1ccc(C[N@@H+]2CCC[C@@H](Nc3ccccc3)C2)cc1 ZINC000012430103 527529882 /nfs/dbraw/zinc/52/98/82/527529882.db2.gz XICGIUUGZZBSOH-JOCHJYFZSA-N 1 0 334.463 3.497 50 30 EGEARO C=CCn1ncc(C[N@H+](Cc2ccc(F)cc2)[C@H](CC)CO)c1C ZINC000055199420 214287253 /nfs/dbraw/zinc/28/72/53/214287253.db2.gz AJBZLXDWTNEGET-LJQANCHMSA-N 1 0 331.435 3.290 50 30 EGEARO COc1cccc(/C=C/c2nc(C#N)c(NCCC[NH+](C)C)o2)c1 ZINC000008373924 201746893 /nfs/dbraw/zinc/74/68/93/201746893.db2.gz RYMYZHWGORRYKT-CMDGGOBGSA-N 1 0 326.400 3.089 50 30 EGEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1cccnc1 ZINC000019773225 202019022 /nfs/dbraw/zinc/01/90/22/202019022.db2.gz NYLAUQJTBURUOI-XQNSMLJCSA-N 1 0 330.435 3.387 50 30 EGEARO CC(=O)Nc1sc2c(c1C#N)CC[N@@H+](CCc1ccccc1)C2 ZINC000019873294 202024124 /nfs/dbraw/zinc/02/41/24/202024124.db2.gz QGAYUXGMWWSMMX-UHFFFAOYSA-N 1 0 325.437 3.179 50 30 EGEARO CCOC(=O)[C@@](C#N)(CC[NH+](C)C)c1csc2ccc(C)cc21 ZINC000002049126 201523822 /nfs/dbraw/zinc/52/38/22/201523822.db2.gz OITLBMGNMSSCEX-GOSISDBHSA-N 1 0 330.453 3.486 50 30 EGEARO Cc1nc(NC(=O)c2ccc(C[NH+](C)C)cc2)sc1SCC#N ZINC000069444174 203001977 /nfs/dbraw/zinc/00/19/77/203001977.db2.gz KLBIKCBGAIXMDL-UHFFFAOYSA-N 1 0 346.481 3.381 50 30 EGEARO C=CCOc1ccccc1CN1CC[N@H+](C2CCCC2)[C@H](CCO)C1 ZINC000019300519 212013894 /nfs/dbraw/zinc/01/38/94/212013894.db2.gz IZPCHOJBEQYCOI-HXUWFJFHSA-N 1 0 344.499 3.063 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCSCC4)[C@H]3C[C@H]12 ZINC000061992883 277812504 /nfs/dbraw/zinc/81/25/04/277812504.db2.gz ZCCNWNMIFSQHGL-VYIWNADRSA-N 1 0 335.513 3.349 50 30 biogenic EGEARO CCCC[N@@H+](CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002285519 452692265 /nfs/dbraw/zinc/69/22/65/452692265.db2.gz BVVLMJNULJYIDK-UHFFFAOYSA-N 1 0 337.463 3.020 50 30 EGEARO Cc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c(C)c1 ZINC000002529506 452704268 /nfs/dbraw/zinc/70/42/68/452704268.db2.gz WTHWLZVCIKOLDC-UHFFFAOYSA-N 1 0 348.382 3.444 50 30 EGEARO C=CCNC(=S)C(C(=O)c1ccc(Cl)cc1)[n+]1ccccc1 ZINC000004390993 452802731 /nfs/dbraw/zinc/80/27/31/452802731.db2.gz OXFDAZDBXAHWBY-UHFFFAOYSA-O 1 0 331.848 3.342 50 30 EGEARO Cc1c[n+]2ccccc2n1CC(=O)c1cccc(Br)c1 ZINC000018191546 453647132 /nfs/dbraw/zinc/64/71/32/453647132.db2.gz YQNRGLJVCHZMPC-UHFFFAOYSA-N 1 0 330.205 3.181 50 30 EGEARO COC(CNC1=[NH+]C[C@@H](c2ccccc2)Sc2ccccc21)OC ZINC000096027530 454264309 /nfs/dbraw/zinc/26/43/09/454264309.db2.gz BRVVXTSUTXQVHQ-KRWDZBQOSA-N 1 0 342.464 3.489 50 30 EGEARO C=C[C@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000252462453 455805271 /nfs/dbraw/zinc/80/52/71/455805271.db2.gz SJTSZVLGFLZBFK-NYDWQMLGSA-N 1 0 339.459 3.318 50 30 biogenic EGEARO C=C(C)COc1c(C[NH2+]C[C@@H](O)c2ccccc2)cccc1OC ZINC000055242700 518608672 /nfs/dbraw/zinc/60/86/72/518608672.db2.gz DSURMTJANOILBR-GOSISDBHSA-N 1 0 327.424 3.473 50 30 EGEARO C=CC[N@@H+](Cc1cc(C)n(-n2cnnc2)c1C)Cc1ccc(F)cc1 ZINC000055413193 518776198 /nfs/dbraw/zinc/77/61/98/518776198.db2.gz JXUMLAHKNFIABW-UHFFFAOYSA-N 1 0 339.418 3.335 50 30 EGEARO C=CCn1nc(C)c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)c1C ZINC000670448921 548216918 /nfs/dbraw/zinc/21/69/18/548216918.db2.gz NDCOJHZYQZULEG-UHFFFAOYSA-N 1 0 344.503 3.214 50 30 EGEARO CCN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CC[N@H+](CC)C1 ZINC000952868157 1334583998 /nfs/dbraw/zinc/58/39/98/1334583998.db2.gz CDYOKCDPAFRCDY-MRXNPFEDSA-N 1 0 334.529 3.034 50 30 EGEARO C[N@@H+](Cc1ccc(C#CCO)s1)C[C@@H]1CCN(c2ccccc2)C1 ZINC000952986436 1334630703 /nfs/dbraw/zinc/63/07/03/1334630703.db2.gz HUBZQRCEEGDQIH-KRWDZBQOSA-N 1 0 340.492 3.050 50 30 EGEARO C=CCOc1ccc(C(=O)N(CC)C[C@@H]2CC[N@H+](C)C2)cc1OCC ZINC000055100503 214273249 /nfs/dbraw/zinc/27/32/49/214273249.db2.gz QIULLFZPFBXHDG-MRXNPFEDSA-N 1 0 346.471 3.064 50 30 EGEARO N#Cc1ccc(C(=O)NCC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000023127991 212351957 /nfs/dbraw/zinc/35/19/57/212351957.db2.gz AOCFPSAIDQJHHG-UHFFFAOYSA-N 1 0 333.435 3.200 50 30 EGEARO N#Cc1cccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1 ZINC000072126450 203165043 /nfs/dbraw/zinc/16/50/43/203165043.db2.gz YUUKYFOIWNQXIT-HMXCVIKNSA-N 1 0 330.435 3.020 50 30 EGEARO Cc1c(C[NH+]2CCC([C@@H](O)Cc3ccccc3)CC2)cc(C#N)n1C ZINC000072438509 203225060 /nfs/dbraw/zinc/22/50/60/203225060.db2.gz PTQGTASBKDMILN-NRFANRHFSA-N 1 0 337.467 3.021 50 30 EGEARO CCn1cc(CN2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cc1C#N ZINC000072480927 203233371 /nfs/dbraw/zinc/23/33/71/203233371.db2.gz STNOEUVKNLHHKH-NRFANRHFSA-N 1 0 348.494 3.055 50 30 EGEARO CCn1cc(C[N@@H+]2CCCC[C@H]2CCn2ccnc2C)cc1C#N ZINC000077436441 203388747 /nfs/dbraw/zinc/38/87/47/203388747.db2.gz FUCDKQAOZHFYLK-SFHVURJKSA-N 1 0 325.460 3.329 50 30 EGEARO C=CCCC(=O)N(C)C[C@H]1CCC[N@@H+](CCc2ccccc2OC)C1 ZINC000012373700 258017433 /nfs/dbraw/zinc/01/74/33/258017433.db2.gz VJXCROOMBCHNER-GOSISDBHSA-N 1 0 344.499 3.374 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4cccnc4)[C@H]3C[C@H]12 ZINC000003999500 452789700 /nfs/dbraw/zinc/78/97/00/452789700.db2.gz POMCUIZHMHCWOJ-DRJBRKBZSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO Cc1ccc(C(=O)[C@@]2(C)N(O)[C@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000004314742 452799341 /nfs/dbraw/zinc/79/93/41/452799341.db2.gz SWEZWYGQZZMOHC-PXAZEXFGSA-N 1 0 330.409 3.048 50 30 EGEARO Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 ZINC000018115383 453644428 /nfs/dbraw/zinc/64/44/28/453644428.db2.gz ZNEPDDZHZRTQDE-UHFFFAOYSA-O 1 0 329.464 3.496 50 30 EGEARO Cc1ccoc1C(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067773858 453965435 /nfs/dbraw/zinc/96/54/35/453965435.db2.gz SXOVOJGGLUSCAW-MRXNPFEDSA-N 1 0 337.423 3.102 50 30 EGEARO CC(C)(C)C(=O)NCC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067966494 453985003 /nfs/dbraw/zinc/98/50/03/453985003.db2.gz UENXZLVZAAOGFG-MRXNPFEDSA-N 1 0 327.472 3.323 50 30 EGEARO Cc1ccccc1N1CC[N@H+](Cc2cc(C#CCO)cs2)[C@@H](C)C1 ZINC000106251583 454687394 /nfs/dbraw/zinc/68/73/94/454687394.db2.gz CAFPEFOKPLFBPS-KRWDZBQOSA-N 1 0 340.492 3.111 50 30 EGEARO C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)c3cccc(-c4cccc(C#N)c4)c3)C[C@H]12 ZINC000426535481 457851184 /nfs/dbraw/zinc/85/11/84/457851184.db2.gz MGYUKHBODFGBDY-MZADTFQBSA-N 1 0 345.446 3.105 50 30 EGEARO CN(C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)[C@@H]1CC[N@H+](C)C1 ZINC000426612678 457861850 /nfs/dbraw/zinc/86/18/50/457861850.db2.gz KWOCRKTWKLPBHF-GOSISDBHSA-N 1 0 337.398 3.140 50 30 EGEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccc2c(c1)OCO2 ZINC000018173072 526814657 /nfs/dbraw/zinc/81/46/57/526814657.db2.gz FUMKFQKEOWMFRE-UHFFFAOYSA-N 1 0 348.358 3.240 50 30 EGEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](Cc2nc3ccccc3s2)C1 ZINC000065478017 201154514 /nfs/dbraw/zinc/15/45/14/201154514.db2.gz BIXYXAPDINHAEW-CQSZACIVSA-N 1 0 349.463 3.497 50 30 EGEARO COc1ccc(F)cc1C[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065478012 201154883 /nfs/dbraw/zinc/15/48/83/201154883.db2.gz UIDXCAZPNZSWLX-AWEZNQCLSA-N 1 0 340.402 3.035 50 30 EGEARO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)o1 ZINC000215371848 241122289 /nfs/dbraw/zinc/12/22/89/241122289.db2.gz VWNLRVYZTGFNNP-OAHLLOKOSA-N 1 0 333.395 3.316 50 30 EGEARO N#Cc1c(N)nc2c(c1-c1ccco1)C[N@H+](CCc1ccccc1)CC2 ZINC000071523962 203098392 /nfs/dbraw/zinc/09/83/92/203098392.db2.gz JQJVMYOWOWDOLF-UHFFFAOYSA-N 1 0 344.418 3.396 50 30 EGEARO N#Cc1ccc(N2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)nc1 ZINC000072157865 203176524 /nfs/dbraw/zinc/17/65/24/203176524.db2.gz JDSRQLWGXFJBQA-CEWLAPEOSA-N 1 0 330.435 3.020 50 30 EGEARO CCn1cc(CN2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cc1C#N ZINC000072480926 203233046 /nfs/dbraw/zinc/23/30/46/203233046.db2.gz STNOEUVKNLHHKH-OAQYLSRUSA-N 1 0 348.494 3.055 50 30 EGEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cc(OC)ccc1F)CC2 ZINC000091915225 218087826 /nfs/dbraw/zinc/08/78/26/218087826.db2.gz CIHAIFNOKNMZOJ-UHFFFAOYSA-N 1 0 346.446 3.225 50 30 EGEARO C=CCCC(=O)N1C[C@H](c2cccc(OC)c2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095387600 218319772 /nfs/dbraw/zinc/31/97/72/218319772.db2.gz FFTJTWAFOHFKAD-HMXCVIKNSA-N 1 0 340.467 3.050 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN(CC)CC)[C@H]3C[C@H]12 ZINC000022920496 277812449 /nfs/dbraw/zinc/81/24/49/277812449.db2.gz OZLBETOWSCJFKV-TWHPPBISSA-N 1 0 348.531 3.232 50 30 biogenic EGEARO Cc1ccc(C2=C(NCCC[NH3+])C(=O)c3cc(C)c(C)cc3C2=O)cc1 ZINC000102914586 454526498 /nfs/dbraw/zinc/52/64/98/454526498.db2.gz NHPXNFWJEFWTHA-UHFFFAOYSA-N 1 0 348.446 3.341 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@H]4CO)[C@H]3C[C@H]12 ZINC000252695222 455829192 /nfs/dbraw/zinc/82/91/92/455829192.db2.gz WNVZVCLBASTOLF-YKFXCJJJSA-N 1 0 347.499 3.147 50 30 biogenic EGEARO CN(CCC[NH+](C)C)C(=O)c1cccc(-c2ccc(F)c(C#N)c2)c1 ZINC000426491081 457842866 /nfs/dbraw/zinc/84/28/66/457842866.db2.gz RWAUFFDNGIJCII-UHFFFAOYSA-N 1 0 339.414 3.388 50 30 EGEARO CC(C)[NH+]1CCC(c2cc(-c3ccc(O)cc3)nc(N)c2C#N)CC1 ZINC000067770195 202931762 /nfs/dbraw/zinc/93/17/62/202931762.db2.gz DGSCSQILRCRSFI-UHFFFAOYSA-N 1 0 336.439 3.496 50 30 EGEARO N#Cc1c(N)nc(-c2cc(F)c(F)c(F)c2)cc1C1CC[NH2+]CC1 ZINC000071589731 203099510 /nfs/dbraw/zinc/09/95/10/203099510.db2.gz KCNGUOYXOAMYPW-UHFFFAOYSA-N 1 0 332.329 3.087 50 30 EGEARO Cc1cccc2[nH]c([C@@H]3CCC[N@@H+](Cc4cc(C#N)n(C)c4)C3)nc21 ZINC000072158772 203176386 /nfs/dbraw/zinc/17/63/86/203176386.db2.gz VQTITWYIVKCHMD-MRXNPFEDSA-N 1 0 333.439 3.461 50 30 EGEARO C=CCOc1ccccc1CN1CC[N@H+](C2CCCC2)[C@@H](CCO)C1 ZINC000019300521 212014018 /nfs/dbraw/zinc/01/40/18/212014018.db2.gz IZPCHOJBEQYCOI-FQEVSTJZSA-N 1 0 344.499 3.063 50 30 EGEARO CCOc1ccc(N2c3c4ccccc4[nH]c3C[N+](=O)CC2=O)cc1 ZINC000004689391 286563437 /nfs/dbraw/zinc/56/34/37/286563437.db2.gz VBAROBPYFQUJSD-UHFFFAOYSA-N 1 0 335.363 3.174 50 30 EGEARO COc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(OC)c1 ZINC000002529512 452704777 /nfs/dbraw/zinc/70/47/77/452704777.db2.gz KDQQUOUTARUKAG-UHFFFAOYSA-N 1 0 348.422 3.465 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@@H]12 ZINC000003999473 452791163 /nfs/dbraw/zinc/79/11/63/452791163.db2.gz BFJNQCPSOZSEFY-GQUPQBGVSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000004616872 452810176 /nfs/dbraw/zinc/81/01/76/452810176.db2.gz RFUDSPIIZKGMIK-DNTJNYDQSA-N 1 0 337.210 3.180 50 30 EGEARO CC#CC(=O)N(C)C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000012713863 453392906 /nfs/dbraw/zinc/39/29/06/453392906.db2.gz ZVEQFPKFVNDGHQ-KRWDZBQOSA-N 1 0 332.875 3.076 50 30 EGEARO Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1 ZINC000013770090 453488170 /nfs/dbraw/zinc/48/81/70/453488170.db2.gz MKWPYROABAONGW-UHFFFAOYSA-O 1 0 332.427 3.336 50 30 EGEARO CSc1ccc(C[N+](=O)[C@H]2N(C)C(=S)SC2(C)C)cc1 ZINC000013756117 453488916 /nfs/dbraw/zinc/48/89/16/453488916.db2.gz JIQZZEFQTIJNID-DZZSIBQASA-N 1 0 326.512 3.406 50 30 EGEARO C[N@@H+]1CCC[C@H](CCC(=O)N2CCC(c3cccc(C#N)c3)CC2)C1 ZINC000092077440 454517806 /nfs/dbraw/zinc/51/78/06/454517806.db2.gz AYOWSRJODHUCDN-QGZVFWFLSA-N 1 0 339.483 3.386 50 30 EGEARO N#Cc1cccc(C[N@H+]2CCC=C(CNC(=O)c3cccs3)C2)c1 ZINC000065396707 454559167 /nfs/dbraw/zinc/55/91/67/454559167.db2.gz UHGNPLIXRLQWLF-UHFFFAOYSA-N 1 0 337.448 3.182 50 30 EGEARO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000252441359 455803805 /nfs/dbraw/zinc/80/38/05/455803805.db2.gz SJTSZVLGFLZBFK-VFCFUDEOSA-N 1 0 339.459 3.318 50 30 EGEARO C=CCOc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1OC ZINC000004488520 519034402 /nfs/dbraw/zinc/03/44/02/519034402.db2.gz IBZQSJVFNULKEF-UHFFFAOYSA-N 1 0 327.380 3.279 50 30 EGEARO COc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1 ZINC000016955742 523082611 /nfs/dbraw/zinc/08/26/11/523082611.db2.gz ZJJGWNFQTKBHNU-UHFFFAOYSA-N 1 0 339.440 3.342 50 30 EGEARO C[C@@H]1CCC[N@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)C1 ZINC001772492825 1441415943 /nfs/dbraw/zinc/41/59/43/1441415943.db2.gz CSUXALKSMYDBAB-JBAAOHBASA-N 1 0 347.499 3.244 50 30 EGEARO N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000035672559 202308677 /nfs/dbraw/zinc/30/86/77/202308677.db2.gz CAZUOFUZMZDVIC-INIZCTEOSA-N 1 0 349.394 3.450 50 30 EGEARO Cc1cccc2[nH]c(C3CC[NH+](Cc4cc(C#N)n(C)c4)CC3)nc21 ZINC000072154984 203174260 /nfs/dbraw/zinc/17/42/60/203174260.db2.gz ZKUDWLBQVHEAFS-UHFFFAOYSA-N 1 0 333.439 3.461 50 30 EGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000012218366 211322711 /nfs/dbraw/zinc/32/27/11/211322711.db2.gz IIIYMOUCCITOAV-HNNXBMFYSA-N 1 0 326.362 3.362 50 30 EGEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(Cl)nn1 ZINC000067726717 258011327 /nfs/dbraw/zinc/01/13/27/258011327.db2.gz BMCLETVXHVRQPI-HNNXBMFYSA-N 1 0 332.835 3.371 50 30 EGEARO C[NH+](C)Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)cc1 ZINC000299756431 258074786 /nfs/dbraw/zinc/07/47/86/258074786.db2.gz DZYKRKAMTLFPKF-IBGZPJMESA-N 1 0 336.439 3.315 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027314 452791101 /nfs/dbraw/zinc/79/11/01/452791101.db2.gz DOKPHLDPKYIWJE-GFPJEESVSA-N 1 0 343.467 3.132 50 30 biogenic EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H]4COC)[C@H]3C[C@@H]12 ZINC000004088696 452793557 /nfs/dbraw/zinc/79/35/57/452793557.db2.gz LYZJRMREVMQKQK-OETXXJDVSA-N 1 0 347.499 3.411 50 30 biogenic EGEARO CCn1cc(CN2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)cc1C#N ZINC000091755712 454466467 /nfs/dbraw/zinc/46/64/67/454466467.db2.gz FESZIZOMCCFVBU-PZJWPPBQSA-N 1 0 348.494 3.476 50 30 EGEARO N#Cc1c(N)nc2c(c1-c1cccn1-c1cc[nH+]cc1)N1CCC2CC1 ZINC000102079787 454493741 /nfs/dbraw/zinc/49/37/41/454493741.db2.gz JLAVSCUMHFJNBU-UHFFFAOYSA-N 1 0 342.406 3.086 50 30 EGEARO C[NH+](C)[C@H](CNC(=O)c1cccc(C#N)c1)c1cc2ccccc2o1 ZINC000575620051 459988256 /nfs/dbraw/zinc/98/82/56/459988256.db2.gz IEKJTKDTOPPULC-QGZVFWFLSA-N 1 0 333.391 3.337 50 30 EGEARO CC(C)[NH+]1CCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1 ZINC000095363492 1292943758 /nfs/dbraw/zinc/94/37/58/1292943758.db2.gz GEUCIBAWIRZEMD-UHFFFAOYSA-N 1 0 339.483 3.191 50 30 EGEARO C[C@H](c1ccc2c(c1)OCCO2)[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000952965285 1334626049 /nfs/dbraw/zinc/62/60/49/1334626049.db2.gz GCIRVKCCVQDIRT-CQSZACIVSA-N 1 0 343.448 3.056 50 30 EGEARO C[N@@H+]1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 ZINC000020000410 202029477 /nfs/dbraw/zinc/02/94/77/202029477.db2.gz PVINTFPXPQAQMT-UHFFFAOYSA-N 1 0 325.437 3.112 50 30 EGEARO COc1ccc(F)cc1C[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000065531021 201156076 /nfs/dbraw/zinc/15/60/76/201156076.db2.gz HTKHKQHLJOFKSV-OAHLLOKOSA-N 1 0 340.402 3.035 50 30 EGEARO COc1ccc(CN2CCC(C)(C#N)CC2)cc1C[NH+]1CCCC1 ZINC000215166359 241111062 /nfs/dbraw/zinc/11/10/62/241111062.db2.gz BLRKLLPVSRBFMP-UHFFFAOYSA-N 1 0 327.472 3.417 50 30 EGEARO Cc1ccc(C(=O)[C@]2(C)N(O)[C@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000004314734 201597456 /nfs/dbraw/zinc/59/74/56/201597456.db2.gz SWEZWYGQZZMOHC-SJKOYZFVSA-N 1 0 330.409 3.048 50 30 EGEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccccc1OCC)CC2 ZINC000091807747 218068675 /nfs/dbraw/zinc/06/86/75/218068675.db2.gz BBNBFUIGCGXVIE-UHFFFAOYSA-N 1 0 342.483 3.476 50 30 EGEARO Cc1cc(C#N)ccc1-c1cccc(C(=O)N[C@H]2C[NH+]3CCC2CC3)c1 ZINC000299782056 258090560 /nfs/dbraw/zinc/09/05/60/258090560.db2.gz GQRABFBRVLWIRE-NRFANRHFSA-N 1 0 345.446 3.358 50 30 EGEARO CC[NH+]1CCN(c2ccc(/N=C/c3cc(OC)ccc3O)cc2)CC1 ZINC000000345342 452568831 /nfs/dbraw/zinc/56/88/31/452568831.db2.gz QHFKXWNKNDRGSC-RCCKNPSSSA-N 1 0 339.439 3.293 50 30 EGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCCCC4)[C@H]3[C@@H]3O[C@]312 ZINC000004028711 452790176 /nfs/dbraw/zinc/79/01/76/452790176.db2.gz GNFFPCUYQGMTPA-KFYPDWBNSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO Cc1cccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c1 ZINC000016995997 453626609 /nfs/dbraw/zinc/62/66/09/453626609.db2.gz JERGUXNTVFRVBI-UHFFFAOYSA-O 1 0 332.427 3.336 50 30 EGEARO C(#Cc1ccccc1)CN1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000019893309 453660806 /nfs/dbraw/zinc/66/08/06/453660806.db2.gz POIUUTJXRLLRHH-UHFFFAOYSA-N 1 0 334.507 3.480 50 30 EGEARO CC(C)(C)C(=O)NCC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067966492 453984948 /nfs/dbraw/zinc/98/49/48/453984948.db2.gz UENXZLVZAAOGFG-INIZCTEOSA-N 1 0 327.472 3.323 50 30 EGEARO N#Cc1ccc(C[N@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3Cc2ccccc2)cc1 ZINC000091987299 454499999 /nfs/dbraw/zinc/49/99/99/454499999.db2.gz BRLQZUVBXXNGPF-LEWJYISDSA-N 1 0 345.446 3.181 50 30 EGEARO Cc1cc(C)n(CCC[N@@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)n1 ZINC000823708546 1320199344 /nfs/dbraw/zinc/19/93/44/1320199344.db2.gz OKJICAMDRYFMGA-UHFFFAOYSA-N 1 0 339.483 3.144 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@H]12 ZINC000003999474 210097336 /nfs/dbraw/zinc/09/73/36/210097336.db2.gz BFJNQCPSOZSEFY-DRJBRKBZSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO COc1ccc(Oc2ccnc(OC)c2C#N)cc1C[NH+]1CCCC1 ZINC000067804874 215216061 /nfs/dbraw/zinc/21/60/61/215216061.db2.gz HTSQXZSYSBAVDE-UHFFFAOYSA-N 1 0 339.395 3.359 50 30 EGEARO C[N@@H+]1CCc2nc(SCC#N)c(C#N)c(-c3cccs3)c2C1 ZINC000019889406 212079341 /nfs/dbraw/zinc/07/93/41/212079341.db2.gz IWAXEOWTGUUAQT-UHFFFAOYSA-N 1 0 326.450 3.285 50 30 EGEARO C[NH+](C)CCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000004003443 273795133 /nfs/dbraw/zinc/79/51/33/273795133.db2.gz QGYIOTDJZSUIOY-UHFFFAOYSA-N 1 0 333.439 3.211 50 30 EGEARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)c2ccccc2C1=O ZINC000100435956 275800464 /nfs/dbraw/zinc/80/04/64/275800464.db2.gz SLLRQFBRNAWMFU-UHFFFAOYSA-N 1 0 326.440 3.238 50 30 EGEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1c(F)cccc1Cl ZINC000000070485 452497503 /nfs/dbraw/zinc/49/75/03/452497503.db2.gz YRYKSVAWKIVTBE-XAXWUXFESA-N 1 0 332.853 3.477 50 30 EGEARO COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000526449 452614464 /nfs/dbraw/zinc/61/44/64/452614464.db2.gz RCGNQIQZSCIAIH-OAHLLOKOSA-N 1 0 332.420 3.023 50 30 biogenic EGEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1OC ZINC000004785582 452819059 /nfs/dbraw/zinc/81/90/59/452819059.db2.gz UYRCRUUNGCPQQJ-JVVDOCDTSA-N 1 0 336.482 3.249 50 30 EGEARO C=CCc1ccc(OC[C@H](O)C[N@H+]2[C@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000006556186 452954217 /nfs/dbraw/zinc/95/42/17/452954217.db2.gz BUXZZUGYOMPIKM-SOLBZPMBSA-N 1 0 333.472 3.426 50 30 EGEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1 ZINC000013786985 453488681 /nfs/dbraw/zinc/48/86/81/453488681.db2.gz UVRLMAWGXQPCBV-UHFFFAOYSA-O 1 0 348.426 3.036 50 30 EGEARO N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1cccn1-c1cc[nH+]cc1 ZINC000071712137 454210130 /nfs/dbraw/zinc/21/01/30/454210130.db2.gz HVLWSDMWPNGMTR-UHFFFAOYSA-N 1 0 326.363 3.383 50 30 EGEARO Cc1nc(-c2cccc(C#CC(C)(C)O)c2)n(-c2cc[nH+]c(C)c2)n1 ZINC000065436015 454567082 /nfs/dbraw/zinc/56/70/82/454567082.db2.gz DHKJBDWCVZMAQX-UHFFFAOYSA-N 1 0 332.407 3.069 50 30 EGEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2nc3ccccc3s2)C1 ZINC000065478021 454574220 /nfs/dbraw/zinc/57/42/20/454574220.db2.gz BIXYXAPDINHAEW-AWEZNQCLSA-N 1 0 349.463 3.497 50 30 EGEARO C=CCn1cc(C[N@H+]2CCC[C@@H](c3nc(C(C)C)no3)C2)c(C)n1 ZINC000055404227 519277317 /nfs/dbraw/zinc/27/73/17/519277317.db2.gz YHACWPIZYIEDRK-OAHLLOKOSA-N 1 0 329.448 3.264 50 30 EGEARO C[n+]1cccc(CN=Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1 ZINC000004458813 525400474 /nfs/dbraw/zinc/40/04/74/525400474.db2.gz PLJPATNATLIKFV-NGYBGAFCSA-N 1 0 341.609 3.184 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4cccnc4)[C@H]3C[C@@H]12 ZINC000003999499 210096925 /nfs/dbraw/zinc/09/69/25/210096925.db2.gz POMCUIZHMHCWOJ-GQUPQBGVSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO N#Cc1ccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)nc1 ZINC000072137211 216025215 /nfs/dbraw/zinc/02/52/15/216025215.db2.gz JDSRQLWGXFJBQA-HMXCVIKNSA-N 1 0 330.435 3.020 50 30 EGEARO CCn1cc(C[NH+]2CCC([C@H](O)Cc3ccccc3)CC2)cc1C#N ZINC000072427195 216217772 /nfs/dbraw/zinc/21/77/72/216217772.db2.gz XVVWMOLNTVEKTB-OAQYLSRUSA-N 1 0 337.467 3.195 50 30 EGEARO C[N@@H+]1CCC[C@H](CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000095359433 218293044 /nfs/dbraw/zinc/29/30/44/218293044.db2.gz HDNQSNLVSRNEEY-GOSISDBHSA-N 1 0 339.483 3.192 50 30 EGEARO C=CC[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000013731411 258017555 /nfs/dbraw/zinc/01/75/55/258017555.db2.gz IWGDMTILSGZHRV-UHFFFAOYSA-N 1 0 340.423 3.297 50 30 EGEARO NC(=[NH2+])NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000006863673 453000648 /nfs/dbraw/zinc/00/06/48/453000648.db2.gz MOQAUVVDCLUWER-DNTJNYDQSA-N 1 0 337.210 3.180 50 30 EGEARO COc1ccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)cc1 ZINC000032918741 453897386 /nfs/dbraw/zinc/89/73/86/453897386.db2.gz YGXIIONGCSLISJ-UHFFFAOYSA-N 1 0 336.439 3.254 50 30 EGEARO Cc1ccccc1C(=O)NCC1=CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000065371849 454554748 /nfs/dbraw/zinc/55/47/48/454554748.db2.gz CBHBQGWEZXKHJZ-UHFFFAOYSA-N 1 0 345.446 3.429 50 30 EGEARO Cc1cc(-c2ccc(C(=O)NCC[NH+]3CCCC3)cc2)nc(C)c1C#N ZINC000534656027 459343117 /nfs/dbraw/zinc/34/31/17/459343117.db2.gz VKVMQHKEYAUDDV-UHFFFAOYSA-N 1 0 348.450 3.063 50 30 EGEARO CC[N+](C)(CC)CC(=O)NCC(c1ccccc1)c1ccccc1 ZINC000670422174 548214886 /nfs/dbraw/zinc/21/48/86/548214886.db2.gz KAFVDHOOXSZSJN-UHFFFAOYSA-O 1 0 325.476 3.421 50 30 EGEARO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000503933240 1297957087 /nfs/dbraw/zinc/95/70/87/1297957087.db2.gz SJTSZVLGFLZBFK-WFMXHKTDSA-N 1 0 339.459 3.318 50 30 EGEARO C=CCn1nc(C)c(C[NH+]2CCC(Cc3ccc(=O)[nH]c3)CC2)c1C ZINC001772813329 1441417511 /nfs/dbraw/zinc/41/75/11/1441417511.db2.gz XCEKWXOJBBDUTP-UHFFFAOYSA-N 1 0 340.471 3.241 50 30 EGEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](CNC(=O)C2CCCCC2)C1 ZINC000067880293 215239263 /nfs/dbraw/zinc/23/92/63/215239263.db2.gz QZZKLCIFIGENMP-QGZVFWFLSA-N 1 0 339.483 3.467 50 30 EGEARO C=CCOc1ccccc1CN1CC[N@@H+](CCC(C)C)[C@H](CCO)C1 ZINC000104554022 219394955 /nfs/dbraw/zinc/39/49/55/219394955.db2.gz PFWNJULCQSMFFU-HXUWFJFHSA-N 1 0 346.515 3.166 50 30 EGEARO N#Cc1ccccc1C(=O)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000072418619 216206424 /nfs/dbraw/zinc/20/64/24/216206424.db2.gz CIDCBYFHJYPMHE-UHFFFAOYSA-N 1 0 345.446 3.221 50 30 EGEARO C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OC(=O)c2cc(C#N)ccc21 ZINC000022065570 212275090 /nfs/dbraw/zinc/27/50/90/212275090.db2.gz ASGSMDPSNUXWMB-FQEVSTJZSA-N 1 0 338.382 3.453 50 30 in-vitro EGEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccccn1 ZINC000019773137 212063960 /nfs/dbraw/zinc/06/39/60/212063960.db2.gz MQWZNOCFOKHHOK-XQNSMLJCSA-N 1 0 330.435 3.387 50 30 EGEARO C=CCOc1ccccc1NC(=O)N(C)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000097492523 219029754 /nfs/dbraw/zinc/02/97/54/219029754.db2.gz AGIOZVXSBIAGPY-HNNXBMFYSA-N 1 0 331.460 3.445 50 30 EGEARO COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1F ZINC000067818849 453969194 /nfs/dbraw/zinc/96/91/94/453969194.db2.gz DPUGHZQQFUAPMU-XHDPSFHLSA-N 1 0 338.386 3.042 50 30 EGEARO N#Cc1ccc(NC(=O)N2CCC[N@@H+]3CCC[C@H]3C2)c2ccccc12 ZINC000096136539 454291020 /nfs/dbraw/zinc/29/10/20/454291020.db2.gz CEWTXTDGKUEOLR-INIZCTEOSA-N 1 0 334.423 3.413 50 30 EGEARO C=CCn1cc(C[NH2+]C[C@H](c2ccccc2Cl)N(C)C)c(C)n1 ZINC000055211327 519281519 /nfs/dbraw/zinc/28/15/19/519281519.db2.gz ADIQQBBKJMDMTH-GOSISDBHSA-N 1 0 332.879 3.423 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)C)cc2)cc1 ZINC000018093443 525942919 /nfs/dbraw/zinc/94/29/19/525942919.db2.gz MFAMOTDVVKJMOT-UHFFFAOYSA-N 1 0 326.396 3.361 50 30 EGEARO COc1cccc(C[N@@H+]2C[C@@H]3CN(Cc4ccccc4C#N)CC[C@@H]32)c1 ZINC001772805165 1441417342 /nfs/dbraw/zinc/41/73/42/1441417342.db2.gz IXEKJQAJCLWEBF-UNMCSNQZSA-N 1 0 347.462 3.273 50 30 EGEARO C=CCOc1ccccc1CN1CC[N@@H+](CCC(C)C)[C@@H](CCO)C1 ZINC000023375330 212371705 /nfs/dbraw/zinc/37/17/05/212371705.db2.gz PFWNJULCQSMFFU-FQEVSTJZSA-N 1 0 346.515 3.166 50 30 EGEARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)Cn1cc(/C=N/O)c2ccccc21 ZINC000012080468 211287631 /nfs/dbraw/zinc/28/76/31/211287631.db2.gz SGYVGMPHVDOWDO-LQZVJTIQSA-N 1 0 329.444 3.073 50 30 EGEARO C[C@@H]1CCCC[N@@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 ZINC000229994349 296313244 /nfs/dbraw/zinc/31/32/44/296313244.db2.gz IHANHCGTYJEQAK-KJZYVHILSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO S[C@@H](COCc1ccccc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000055464353 258061371 /nfs/dbraw/zinc/06/13/71/258061371.db2.gz QJXSVJCMRJTVAZ-HXUWFJFHSA-N 1 0 342.508 3.324 50 30 EGEARO Cc1ccc2n1CC[N+](=CC(=O)c1ccc(Br)cc1)C2C ZINC000001883050 281148611 /nfs/dbraw/zinc/14/86/11/281148611.db2.gz QSHBGWVCOAKGEQ-UHFFFAOYSA-N 1 0 346.248 3.277 50 30 EGEARO C[N+](C)(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000001821199 452679010 /nfs/dbraw/zinc/67/90/10/452679010.db2.gz BUISTPHOBZKKLE-UHFFFAOYSA-O 1 0 331.823 3.216 50 30 EGEARO CC[C@@H](C(=O)NCC#CC[N@H+](C)Cc1ccccc1)c1ccccc1 ZINC000075165141 453868408 /nfs/dbraw/zinc/86/84/08/453868408.db2.gz LIHSLFSHRUUICJ-OAQYLSRUSA-N 1 0 334.463 3.432 50 30 EGEARO C=CC[N@@H+](C)CC[C@]1(c2ccccc2)c2ccccc2N(N(C)C)C1=O ZINC000096027507 454264636 /nfs/dbraw/zinc/26/46/36/454264636.db2.gz OCLPDPOJWHCAJQ-QFIPXVFZSA-N 1 0 349.478 3.304 50 30 EGEARO O=C1C[N+]2(CCCC2)C[C@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000211070271 456020946 /nfs/dbraw/zinc/02/09/46/456020946.db2.gz RZVUGCXWIPSRKH-INIZCTEOSA-N 1 0 335.427 3.331 50 30 EGEARO C[NH+]1CCC(NC(=O)c2cccc(-c3ccc(F)c(C#N)c3)c2)CC1 ZINC000426683953 457877009 /nfs/dbraw/zinc/87/70/09/457877009.db2.gz RRPCHWOBGLMBKW-UHFFFAOYSA-N 1 0 337.398 3.188 50 30 EGEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccc2ccccc2c1 ZINC000018173054 526814670 /nfs/dbraw/zinc/81/46/70/526814670.db2.gz QVTSUBMFNQGAPL-UHFFFAOYSA-N 1 0 349.346 3.420 50 30 aggregator EGEARO N#Cc1c(N)nc2c(c1-c1ccoc1)C[N@H+](CCc1ccccc1)CC2 ZINC000072144458 216030140 /nfs/dbraw/zinc/03/01/40/216030140.db2.gz WDRHXGWKGHKEBA-UHFFFAOYSA-N 1 0 344.418 3.396 50 30 EGEARO COc1cccc(OC[C@H]2CCC[N@H+](Cc3cc(C#N)n(C)c3)C2)c1 ZINC000072156623 216045330 /nfs/dbraw/zinc/04/53/30/216045330.db2.gz MEAONWURPHVNGP-INIZCTEOSA-N 1 0 339.439 3.196 50 30 EGEARO CCn1cc(CN2CCC[N@H+](Cc3cccs3)CC2)cc1C#N ZINC000072425169 216215093 /nfs/dbraw/zinc/21/50/93/216215093.db2.gz AHPMLVHGRIWBEB-UHFFFAOYSA-N 1 0 328.485 3.149 50 30 EGEARO Cc1cc([C@H]2CCC[N@@H+]2CCCC(=O)Nc2ccc(C#N)cc2)on1 ZINC000244874843 243094649 /nfs/dbraw/zinc/09/46/49/243094649.db2.gz XIDPPGSROKMZAH-QGZVFWFLSA-N 1 0 338.411 3.411 50 30 EGEARO O=[N+]([O-])c1ccc(C[N+](=O)Cc2ccccc2Br)cc1 ZINC000012959137 211493478 /nfs/dbraw/zinc/49/34/78/211493478.db2.gz UUPNCSBTLQGEQY-SXGWCWSVSA-N 1 0 335.157 3.487 50 30 EGEARO C[N@H+](CCc1ccccc1)[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012431697 211378566 /nfs/dbraw/zinc/37/85/66/211378566.db2.gz NLIVDXPYBQRZTN-QFIPXVFZSA-N 1 0 346.474 3.204 50 30 EGEARO O=C1C[N+](=O)Cc2[nH]c3ccccc3c2N1c1ccc(Cl)cc1 ZINC000001781178 296352105 /nfs/dbraw/zinc/35/21/05/296352105.db2.gz CPPMVHVBPDZSIJ-UHFFFAOYSA-N 1 0 325.755 3.429 50 30 EGEARO C=CCn1c(SCC[C@@H]2CC2(F)F)nnc1C1CC[NH2+]CC1 ZINC000426377815 257971030 /nfs/dbraw/zinc/97/10/30/257971030.db2.gz ALXLZQNWJBBDMI-GFCCVEGCSA-N 1 0 328.432 3.069 50 30 EGEARO Cc1nc(C(F)(F)F)c(C(=O)ONC(=[NH2+])c2ccc(C)cc2)s1 ZINC000013469877 453465409 /nfs/dbraw/zinc/46/54/09/453465409.db2.gz HIENCUXKVUEWIB-UHFFFAOYSA-N 1 0 343.330 3.256 50 30 EGEARO CSc1nc(NCCC[NH+](C)C)c(C#N)c(-c2ccccc2)n1 ZINC000031773892 453854118 /nfs/dbraw/zinc/85/41/18/453854118.db2.gz SIQBXVHAIKCZGF-UHFFFAOYSA-N 1 0 327.457 3.101 50 30 EGEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](Cc2nc3ccccc3o2)C1 ZINC000065512074 454580548 /nfs/dbraw/zinc/58/05/48/454580548.db2.gz KKCMHPBTOCOHHC-CQSZACIVSA-N 1 0 333.395 3.028 50 30 EGEARO C[C@@H]1CCC[N@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)C1 ZINC000105366529 454637368 /nfs/dbraw/zinc/63/73/68/454637368.db2.gz CSUXALKSMYDBAB-GENUPLJUSA-N 1 0 347.499 3.244 50 30 biogenic EGEARO CO[C@]12CC[N@H+](Cc3ccc(C#N)cc3)[C@H]1C[C@@H](OCC1CC1)CC2 ZINC000426612986 457861762 /nfs/dbraw/zinc/86/17/62/457861762.db2.gz UKYLTSJBLNLBSZ-PCCBWWKXSA-N 1 0 340.467 3.497 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2C)cc1 ZINC000004170175 525941248 /nfs/dbraw/zinc/94/12/48/525941248.db2.gz WDFQICFFSZPSDX-UHFFFAOYSA-N 1 0 332.787 3.199 50 30 EGEARO [NH2+]=C(NOC(=O)Oc1ccccc1)c1ccc(Br)cc1 ZINC000004685100 526808094 /nfs/dbraw/zinc/80/80/94/526808094.db2.gz RESNRPUCGQVYSH-UHFFFAOYSA-N 1 0 335.157 3.285 50 30 EGEARO CC[N@@H+]1CCC[C@@H](CN2CCc3[nH]nc(-c4cccc(C#N)c4)c3C2)C1 ZINC000019839002 1291193408 /nfs/dbraw/zinc/19/34/08/1291193408.db2.gz QPABRWDVBKXLHX-QGZVFWFLSA-N 1 0 349.482 3.038 50 30 EGEARO CCC1=C[C@@H]2C(=O)C(c3ccc(F)cc3)=CO[C@H]2C(C[NH+](C)C)C1=O ZINC000022258454 1291210970 /nfs/dbraw/zinc/21/09/70/1291210970.db2.gz XKWDSTQZFSKVBP-FOIQADDNSA-N 1 0 343.398 3.474 50 30 EGEARO Cc1ncsc1CC[N@@H+](C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000952986802 1334631208 /nfs/dbraw/zinc/63/12/08/1334631208.db2.gz ILCLELHQWRAIMS-UHFFFAOYSA-N 1 0 334.510 3.310 50 30 EGEARO C=C(C)COc1cccc(C[NH2+]CCc2cn3nc(C)sc3n2)c1 ZINC000055402587 214319411 /nfs/dbraw/zinc/31/94/11/214319411.db2.gz FJCJKKQUKXEIEQ-UHFFFAOYSA-N 1 0 342.468 3.386 50 30 EGEARO COc1nccc(Oc2ccc(C[NH+]3CCCC3)cc2F)c1C#N ZINC000067856602 215233666 /nfs/dbraw/zinc/23/36/66/215233666.db2.gz CAUFSBSDDHCZCZ-UHFFFAOYSA-N 1 0 327.359 3.489 50 30 EGEARO Cn1cc(C[N@@H+]2CCC[C@@H](COc3ccc(F)cc3)C2)cc1C#N ZINC000072143035 216029391 /nfs/dbraw/zinc/02/93/91/216029391.db2.gz HDJGJBZNTJOAHQ-OAHLLOKOSA-N 1 0 327.403 3.327 50 30 EGEARO C=CCC(=O)N(C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000011874705 211262509 /nfs/dbraw/zinc/26/25/09/211262509.db2.gz GCTTYFPVLHBGMN-LJQANCHMSA-N 1 0 334.504 3.225 50 30 EGEARO N#Cc1ccccc1C[N@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1 ZINC000092028652 218106278 /nfs/dbraw/zinc/10/62/78/218106278.db2.gz KLTYZXZXUBVOJS-LEWJYISDSA-N 1 0 345.446 3.181 50 30 EGEARO C=CCN(Cc1ccc(C)s1)C(=O)C[C@@H]1C[N@H+](C(C)C)CCO1 ZINC000055042718 258014996 /nfs/dbraw/zinc/01/49/96/258014996.db2.gz DVWKFALIRYNFNL-MRXNPFEDSA-N 1 0 336.501 3.070 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@H](C[NH+]4CCC(C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658249 278493319 /nfs/dbraw/zinc/49/33/19/278493319.db2.gz ZJROUBPRRNRLJU-MNDZRTMASA-N 1 0 343.467 3.132 50 30 biogenic EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4cccnc4)[C@H]3C[C@H]12 ZINC000012660197 453389015 /nfs/dbraw/zinc/38/90/15/453389015.db2.gz POMCUIZHMHCWOJ-TWHPPBISSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(Cl)cc3Cl)c2C1 ZINC000018222907 453648791 /nfs/dbraw/zinc/64/87/91/453648791.db2.gz QPZLCHJCJNSNEM-UHFFFAOYSA-N 1 0 333.222 3.497 50 30 EGEARO C=CCOc1ccccc1NC(=O)N(C)C[C@H]1CC[N@H+](C)C1(C)C ZINC000097492524 454438655 /nfs/dbraw/zinc/43/86/55/454438655.db2.gz AGIOZVXSBIAGPY-OAHLLOKOSA-N 1 0 331.460 3.445 50 30 EGEARO C=CCc1cc(OC)ccc1OC[C@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000106215426 454686505 /nfs/dbraw/zinc/68/65/05/454686505.db2.gz UQCLISNAFXATMP-XYJFISCASA-N 1 0 333.472 3.141 50 30 EGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 ZINC000299774802 456780429 /nfs/dbraw/zinc/78/04/29/456780429.db2.gz JGJSCHBIWRJRPC-CQSZACIVSA-N 1 0 342.361 3.242 50 30 EGEARO COc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000005675755 523594153 /nfs/dbraw/zinc/59/41/53/523594153.db2.gz ZRTRDZPOYDAHAE-UHFFFAOYSA-N 1 0 332.379 3.097 50 30 EGEARO COc1cccc([C@H]2CCC[N@@H+]2Cc2cc(C#CCO)cs2)c1 ZINC000828644672 1292486992 /nfs/dbraw/zinc/48/69/92/1292486992.db2.gz WWSUBXMXBOMCEP-LJQANCHMSA-N 1 0 327.449 3.438 50 30 EGEARO C=CCn1cc(C[NH2+]CCc2c(C)[nH]c3ccc(C#N)cc32)c(C)n1 ZINC000055369096 214312243 /nfs/dbraw/zinc/31/22/43/214312243.db2.gz ZGYKIBGWMGGHFP-UHFFFAOYSA-N 1 0 333.439 3.371 50 30 EGEARO C=CCc1ccc(OC[C@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000011852188 211258880 /nfs/dbraw/zinc/25/88/80/211258880.db2.gz BUXZZUGYOMPIKM-XYJFISCASA-N 1 0 333.472 3.426 50 30 EGEARO C[N@@H+]1CCCC[C@@H]1CCC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000095357861 218291374 /nfs/dbraw/zinc/29/13/74/218291374.db2.gz JUOYGULCILMIDZ-LJQANCHMSA-N 1 0 339.483 3.335 50 30 EGEARO CCOc1ccc(C(=O)C=[N+]2CCn3c(C)ccc3C2CC)cc1 ZINC000001813800 273707691 /nfs/dbraw/zinc/70/76/91/273707691.db2.gz WRDXIBFCCIWMIM-UHFFFAOYSA-N 1 0 325.432 3.303 50 30 EGEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003123052 452745210 /nfs/dbraw/zinc/74/52/10/452745210.db2.gz BYKHHPMJQVHJEI-UHFFFAOYSA-N 1 0 333.367 3.356 50 30 EGEARO Cc1ccc(CN2CCN(/[NH+]=C\c3ccc(N(C)C)cc3)CC2)cc1 ZINC000013113676 453444618 /nfs/dbraw/zinc/44/46/18/453444618.db2.gz YXAMMGSXGMHYQR-JWGURIENSA-N 1 0 336.483 3.213 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN(CC)CC)[C@H]3C[C@H]12 ZINC000020612049 453667881 /nfs/dbraw/zinc/66/78/81/453667881.db2.gz OZLBETOWSCJFKV-DRJBRKBZSA-N 1 0 348.531 3.232 50 30 biogenic EGEARO N#Cc1cc(-c2ccc(C(=O)NCC[C@H]3CCC[NH2+]3)cc2)ccc1F ZINC000426734530 457888555 /nfs/dbraw/zinc/88/85/55/457888555.db2.gz QHMJWZPXWKNIAL-GOSISDBHSA-N 1 0 337.398 3.236 50 30 EGEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000000236150 518590818 /nfs/dbraw/zinc/59/08/18/518590818.db2.gz BVBHSNLFFYWCFM-UHFFFAOYSA-N 1 0 330.472 3.332 50 30 EGEARO C=CCOc1nc2ccc(C)cc2cc1C[NH2+]CCCn1ccnc1 ZINC000011789451 519074479 /nfs/dbraw/zinc/07/44/79/519074479.db2.gz SFONVOOJUPLJMV-UHFFFAOYSA-N 1 0 336.439 3.484 50 30 EGEARO CC#CC(=O)N(C)C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000012713869 519330094 /nfs/dbraw/zinc/33/00/94/519330094.db2.gz ZVEQFPKFVNDGHQ-QGZVFWFLSA-N 1 0 332.875 3.076 50 30 EGEARO O=[N+]([O-])c1ccc(C2=[N+]3CC=c4ccccc4=C3SC2=S)cc1 ZINC000328579953 547481332 /nfs/dbraw/zinc/48/13/32/547481332.db2.gz YHSQVTJYYMWRIW-UHFFFAOYSA-N 1 0 339.421 3.238 50 30 EGEARO CCC1=C[C@H]2C(=O)C(c3ccc(F)cc3)=CO[C@H]2C(C[NH+](C)C)C1=O ZINC000022258451 1291210819 /nfs/dbraw/zinc/21/08/19/1291210819.db2.gz XKWDSTQZFSKVBP-MGPUTAFESA-N 1 0 343.398 3.474 50 30 EGEARO N#Cc1cc(NC[C@@H]2CCC[C@H]3CCCC[N@@H+]32)c([N+](=O)[O-])cc1C#N ZINC000004628957 210235055 /nfs/dbraw/zinc/23/50/55/210235055.db2.gz TWZKYQDKKNQNIW-CVEARBPZSA-N 1 0 339.399 3.157 50 30 EGEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000004542448 210217671 /nfs/dbraw/zinc/21/76/71/210217671.db2.gz XQFDEEJUTVVBPW-UHFFFAOYSA-N 1 0 338.383 3.036 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccncc4)[C@H]3C[C@@H]12 ZINC000004000002 210098955 /nfs/dbraw/zinc/09/89/55/210098955.db2.gz WOKZYNDYKZBGGS-GQUPQBGVSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO O=C(C[n+]1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000003900523 210087879 /nfs/dbraw/zinc/08/78/79/210087879.db2.gz CGNSKSBVHWQHKK-UHFFFAOYSA-O 1 0 334.355 3.188 50 30 EGEARO Cc1cc(C)c(C#N)c(Oc2ccccc2CN2CC[NH+](C)CC2)n1 ZINC000067818444 215220214 /nfs/dbraw/zinc/22/02/14/215220214.db2.gz CHFHNORPQPJIJU-UHFFFAOYSA-N 1 0 336.439 3.110 50 30 EGEARO C=CCOc1ccccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000067847353 215230072 /nfs/dbraw/zinc/23/00/72/215230072.db2.gz UTVDSOWGKURBKB-SUMWQHHRSA-N 1 0 346.434 3.459 50 30 EGEARO C=CCC(=O)N(CCOC)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011997357 211278371 /nfs/dbraw/zinc/27/83/71/211278371.db2.gz ZXAPWFOATUIWDV-UHFFFAOYSA-N 1 0 348.462 3.089 50 30 EGEARO CC1(C)C(c2ccc(Cl)cc2)[N+](=O)[C@@]2(CCCC/C2=N\O)N1O ZINC000005046739 210374404 /nfs/dbraw/zinc/37/44/04/210374404.db2.gz MKRQJVVJLNXSSG-HZGBGQKMSA-N 1 0 337.807 3.223 50 30 EGEARO CC1(C)C(c2ccc(Cl)cc2)[N+](=O)[C@]2(CCCC/C2=N\O)N1O ZINC000018031206 276099176 /nfs/dbraw/zinc/09/91/76/276099176.db2.gz MKRQJVVJLNXSSG-APVMCDBPSA-N 1 0 337.807 3.223 50 30 EGEARO COc1ccccc1[C@@H](CNc1oc(C(C)C)nc1C#N)[NH+](C)C ZINC000027664460 453819819 /nfs/dbraw/zinc/81/98/19/453819819.db2.gz IUYIVMGGCXCNGW-OAHLLOKOSA-N 1 0 328.416 3.393 50 30 EGEARO C=CCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)ccc1O ZINC000071748974 454213238 /nfs/dbraw/zinc/21/32/38/454213238.db2.gz HUECJBYHQFNQQP-WMLDXEAASA-N 1 0 346.434 3.328 50 30 EGEARO C=CCn1cc(C[NH+]2CCC3(CN([C@H](C)CCC)C(=O)O3)CC2)cn1 ZINC000072419504 454295638 /nfs/dbraw/zinc/29/56/38/454295638.db2.gz PROVWNGBKDKIHT-MRXNPFEDSA-N 1 0 346.475 3.045 50 30 EGEARO Cc1ccccc1N1CC[N@H+](Cc2ccc(C#CCO)s2)[C@@H](C)C1 ZINC000106244272 454687630 /nfs/dbraw/zinc/68/76/30/454687630.db2.gz KYNVWCLWWCWLKD-KRWDZBQOSA-N 1 0 340.492 3.111 50 30 EGEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003136977 527195175 /nfs/dbraw/zinc/19/51/75/527195175.db2.gz STTMCAPBJYBYOR-UHFFFAOYSA-N 1 0 333.367 3.356 50 30 EGEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCC(=O)N(Cc3ccccn3)CC2)CC1 ZINC000012242996 1291130675 /nfs/dbraw/zinc/13/06/75/1291130675.db2.gz WJCGGZHVQYWOAT-LJQANCHMSA-N 1 0 339.483 3.419 50 30 EGEARO CCC1=C[C@@H]2C(=O)C(c3ccc(F)cc3)=CO[C@@H]2C(C[NH+](C)C)C1=O ZINC000022258464 1291210760 /nfs/dbraw/zinc/21/07/60/1291210760.db2.gz XKWDSTQZFSKVBP-QRWLVFNGSA-N 1 0 343.398 3.474 50 30 EGEARO C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)[NH+]1CCCCCC1 ZINC000952960986 1334625607 /nfs/dbraw/zinc/62/56/07/1334625607.db2.gz UQKGVLBZIHJTRR-QGZVFWFLSA-N 1 0 330.472 3.474 50 30 EGEARO CC(=O)NC[C@@H]1CCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067856807 215232613 /nfs/dbraw/zinc/23/26/13/215232613.db2.gz XWJACTRGPQCDRT-INIZCTEOSA-N 1 0 337.423 3.166 50 30 EGEARO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)o1 ZINC000215371808 241123266 /nfs/dbraw/zinc/12/32/66/241123266.db2.gz VWNLRVYZTGFNNP-HNNXBMFYSA-N 1 0 333.395 3.316 50 30 EGEARO COc1cccc(CSc2nc3c(cc2C#N)C[N@H+](C)CC3)c1 ZINC000019851858 212076405 /nfs/dbraw/zinc/07/64/05/212076405.db2.gz YZMRYBKMRKANJL-UHFFFAOYSA-N 1 0 325.437 3.242 50 30 EGEARO Cn1cccc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019773104 212064727 /nfs/dbraw/zinc/06/47/27/212064727.db2.gz FNYLTEJIDZQAOO-CJLVFECKSA-N 1 0 332.451 3.330 50 30 EGEARO C[NH+](C)CCCOc1nc(-c2ccco2)c2c(c1C#N)CCCC2 ZINC000012324660 211347513 /nfs/dbraw/zinc/34/75/13/211347513.db2.gz SAEFJKBNVZKWNK-UHFFFAOYSA-N 1 0 325.412 3.423 50 30 EGEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1cc(CC)ncn1 ZINC000067588995 258011008 /nfs/dbraw/zinc/01/10/08/258011008.db2.gz ZSJUEXBUYITKIG-GOSISDBHSA-N 1 0 326.444 3.280 50 30 EGEARO COc1cc2c(cc1OC)[C@H]1C/C(=N\O)[C@@H](CC(C)C)C[N@@H+]1CC2 ZINC000013879153 286260850 /nfs/dbraw/zinc/26/08/50/286260850.db2.gz APWMOWABPJKXTE-RBGWEIGCSA-N 1 0 332.444 3.499 50 30 EGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F ZINC000014955598 277872252 /nfs/dbraw/zinc/87/22/52/277872252.db2.gz MAXAYSPJHNQPDJ-AWEZNQCLSA-N 1 0 326.362 3.362 50 30 EGEARO CC1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000012660033 281821709 /nfs/dbraw/zinc/82/17/09/281821709.db2.gz CDNNTTNHJTXEIK-OVDOOKCHSA-N 1 0 347.499 3.245 50 30 biogenic EGEARO C[N@H+](CC#CCNC(=O)NCCCc1ccccc1)Cc1ccccc1 ZINC000085470648 454029874 /nfs/dbraw/zinc/02/98/74/454029874.db2.gz MNJCJVPSYLRUQA-UHFFFAOYSA-N 1 0 349.478 3.054 50 30 EGEARO Cc1ccccc1N1CC[N@H+](Cc2cc(C#CCO)cs2)[C@H](C)C1 ZINC000065393659 454558980 /nfs/dbraw/zinc/55/89/80/454558980.db2.gz CAFPEFOKPLFBPS-QGZVFWFLSA-N 1 0 340.492 3.111 50 30 EGEARO N#Cc1cccc(C[NH+]2CCC3(C[C@H](c4ccccc4)C(=O)N3)CC2)c1 ZINC000426727498 457886761 /nfs/dbraw/zinc/88/67/61/457886761.db2.gz NSLXWBSHHYUIBU-HXUWFJFHSA-N 1 0 345.446 3.197 50 30 EGEARO COc1cccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)c1 ZINC000005676289 525788387 /nfs/dbraw/zinc/78/83/87/525788387.db2.gz KESFJAPULKWYQQ-UHFFFAOYSA-N 1 0 332.379 3.097 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)c(C)c2)cc1 ZINC000004725363 525940917 /nfs/dbraw/zinc/94/09/17/525940917.db2.gz JODNHSRKJYNRNQ-UHFFFAOYSA-N 1 0 332.787 3.199 50 30 EGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1cccc([N+](=O)[O-])c1 ZINC000016955740 527194738 /nfs/dbraw/zinc/19/47/38/527194738.db2.gz KKOAQWUNFOZYKL-UHFFFAOYSA-N 1 0 348.382 3.180 50 30 EGEARO CCOC(=O)[C@H](C#N)[C@]1(Cc2ccccc2)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000004696770 210250542 /nfs/dbraw/zinc/25/05/42/210250542.db2.gz ISTLFIQBNBWVQL-DUPRYPCISA-N 1 0 328.456 3.278 50 30 EGEARO C=CCC(C)(C)C[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000067458980 215148579 /nfs/dbraw/zinc/14/85/79/215148579.db2.gz ZBWCYCFLNHTHQY-UHFFFAOYSA-N 1 0 334.411 3.281 50 30 EGEARO Cc1ccc(C#N)c(N2CCC[C@@H]([N@H+](C)CCc3ccccc3)C2)n1 ZINC000072137076 216024834 /nfs/dbraw/zinc/02/48/34/216024834.db2.gz CIHSDSGMPSAVFY-HXUWFJFHSA-N 1 0 334.467 3.405 50 30 EGEARO Cc1c(C[NH+]2CCC([C@H](O)Cc3ccccc3)CC2)cc(C#N)n1C ZINC000072438508 216232439 /nfs/dbraw/zinc/23/24/39/216232439.db2.gz PTQGTASBKDMILN-OAQYLSRUSA-N 1 0 337.467 3.021 50 30 EGEARO C=CCc1cc(C)ccc1OCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006702169 258044582 /nfs/dbraw/zinc/04/45/82/258044582.db2.gz MTSXNFNLPNSQLR-UHFFFAOYSA-N 1 0 331.456 3.377 50 30 EGEARO Cc1ccc(-c2c[n+](CC(=O)NCc3ccccc3)c3n2CCC3)cc1 ZINC000013769316 258056400 /nfs/dbraw/zinc/05/64/00/258056400.db2.gz CGSAKQVQJCMYHD-UHFFFAOYSA-O 1 0 346.454 3.014 50 30 EGEARO Cc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000243893127 455273941 /nfs/dbraw/zinc/27/39/41/455273941.db2.gz AOBASNSPGARLLC-MAEOIBBWSA-N 1 0 347.466 3.052 50 30 EGEARO N#Cc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc2)cc1 ZINC000000380604 452576647 /nfs/dbraw/zinc/57/66/47/452576647.db2.gz NEIURDCIMIBDQF-HXUWFJFHSA-N 1 0 336.435 3.451 50 30 EGEARO C[NH+](C)CCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 ZINC000006760044 452984096 /nfs/dbraw/zinc/98/40/96/452984096.db2.gz YEZKLDRQFXRRNG-UHFFFAOYSA-N 1 0 344.528 3.476 50 30 EGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(N(C)C)cc3)c2C1 ZINC000071754530 454213931 /nfs/dbraw/zinc/21/39/31/454213931.db2.gz HJAHSMYCTSPPPH-UHFFFAOYSA-N 1 0 335.455 3.037 50 30 EGEARO Cc1ccc(Cl)c(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)c1F ZINC000071754003 454214247 /nfs/dbraw/zinc/21/42/47/454214247.db2.gz OEPBOBATCIIARQ-SECBINFHSA-N 1 0 330.794 3.119 50 30 EGEARO O=C1C[N+]2(CCCC2)C[C@@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000211070242 456021563 /nfs/dbraw/zinc/02/15/63/456021563.db2.gz RZVUGCXWIPSRKH-MRXNPFEDSA-N 1 0 335.427 3.331 50 30 EGEARO COCC[N@H+](Cc1cc(C#CCO)cs1)Cc1ccc(C)cc1 ZINC000055414884 523740040 /nfs/dbraw/zinc/74/00/40/523740040.db2.gz OEYZERMPFNNBGB-UHFFFAOYSA-N 1 0 329.465 3.049 50 30 EGEARO Cc1cccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c1 ZINC000005711131 524109104 /nfs/dbraw/zinc/10/91/04/524109104.db2.gz OOZWREZCKBZFJG-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO C=CCn1cc(C[NH+]2CCC(Cc3noc(C4CC4)n3)CC2)c(C)n1 ZINC000055119410 214276890 /nfs/dbraw/zinc/27/68/90/214276890.db2.gz VQTHUQKMVTYALI-UHFFFAOYSA-N 1 0 341.459 3.093 50 30 EGEARO Cn1ccc(-c2cc(-c3cc(C[NH+](C)C)cs3)c(C#N)c(N)n2)c1 ZINC000067489795 215153685 /nfs/dbraw/zinc/15/36/85/215153685.db2.gz IUNWEPBJKKTOGU-UHFFFAOYSA-N 1 0 337.452 3.331 50 30 EGEARO C[NH+](C)CCOc1ccccc1-c1cc(-c2ccco2)nc(N)c1C#N ZINC000067872438 215237411 /nfs/dbraw/zinc/23/74/11/215237411.db2.gz ICLKRWUSBUIXLK-UHFFFAOYSA-N 1 0 348.406 3.403 50 30 EGEARO CSc1nc(NCC[NH+](C)C)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820647 212071639 /nfs/dbraw/zinc/07/16/39/212071639.db2.gz UCUFHMAAJOSSHT-UHFFFAOYSA-N 1 0 327.457 3.019 50 30 EGEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1OC ZINC000004785967 210278347 /nfs/dbraw/zinc/27/83/47/210278347.db2.gz YCZWUJYTVGKREK-JVVDOCDTSA-N 1 0 338.498 3.473 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4cccnc4)[C@H]3C[C@@H]12 ZINC000012660196 453388083 /nfs/dbraw/zinc/38/80/83/453388083.db2.gz POMCUIZHMHCWOJ-WVXKDWSHSA-N 1 0 340.467 3.485 50 30 biogenic EGEARO CNC(=O)CC1CC[NH+](Cc2ccc(-c3ccccc3C#N)o2)CC1 ZINC000071745828 454212233 /nfs/dbraw/zinc/21/22/33/454212233.db2.gz QNRPTWVQRMAKFR-UHFFFAOYSA-N 1 0 337.423 3.166 50 30 EGEARO Cc1cc2c(cc1C)C(=O)C(c1ccccc1)=C(NCCC[NH3+])C2=O ZINC000102914584 454526773 /nfs/dbraw/zinc/52/67/73/454526773.db2.gz DBMBLGFZWAUELI-UHFFFAOYSA-N 1 0 334.419 3.032 50 30 EGEARO COc1cc2c(cc1OC)[C@H]1C/C(=N\O)[C@H](CC(C)C)C[N@@H+]1CC2 ZINC000169306169 454930370 /nfs/dbraw/zinc/93/03/70/454930370.db2.gz APWMOWABPJKXTE-LOYNYXHRSA-N 1 0 332.444 3.499 50 30 EGEARO Cc1ccc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)cc1 ZINC000004170142 525397471 /nfs/dbraw/zinc/39/74/71/525397471.db2.gz RMXODHSIBMGBRN-UHFFFAOYSA-N 1 0 332.787 3.085 50 30 EGEARO N#Cc1cc(F)cc(C(=O)NCC2([NH+]3CCCCC3)CCCC2)c1 ZINC000670437997 548215850 /nfs/dbraw/zinc/21/58/50/548215850.db2.gz DMQNVTWLTBABQW-UHFFFAOYSA-N 1 0 329.419 3.226 50 30 EGEARO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1Cc2ccccc2O1 ZINC000670445999 548217443 /nfs/dbraw/zinc/21/74/43/548217443.db2.gz NZJUMFUOZXKVND-MRXNPFEDSA-N 1 0 341.476 3.306 50 30 EGEARO CCC1=C[C@H]2C(=O)C(c3ccc(F)cc3)=CO[C@@H]2C(C[NH+](C)C)C1=O ZINC000022258459 1291210943 /nfs/dbraw/zinc/21/09/43/1291210943.db2.gz XKWDSTQZFSKVBP-YWZLYKJASA-N 1 0 343.398 3.474 50 30 EGEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@H]2CCc2ccccn2)c1 ZINC000828644603 1292487029 /nfs/dbraw/zinc/48/70/29/1292487029.db2.gz KKLIGUXWBILDIJ-IBGZPJMESA-N 1 0 340.492 3.474 50 30 EGEARO C=CCOc1cc(Cl)c(CN2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cc1OC ZINC000820491554 1319897245 /nfs/dbraw/zinc/89/72/45/1319897245.db2.gz LERKDDRSTVTWHH-MCBXIFIFSA-N 1 0 336.863 3.083 50 30 EGEARO Cc1cccc(N2CCC([NH2+]Cc3cc(C#CCO)cs3)CC2)c1 ZINC000952987935 1334631167 /nfs/dbraw/zinc/63/11/67/1334631167.db2.gz KOZUSKRGFZHQTL-UHFFFAOYSA-N 1 0 340.492 3.159 50 30 EGEARO C=CCNC(=O)N(C)C[C@@H]1CCC[N@H+](CCc2ccccc2C)C1 ZINC000012298433 258017103 /nfs/dbraw/zinc/01/71/03/258017103.db2.gz SOVPDZPBBRWHIP-SFHVURJKSA-N 1 0 329.488 3.077 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006181713 452925543 /nfs/dbraw/zinc/92/55/43/452925543.db2.gz NMKBWZIJEQRBET-UHFFFAOYSA-N 1 0 328.412 3.075 50 30 EGEARO C=CCn1cc(C[N@H+](CC)CCc2nc3cc(F)ccc3[nH]2)c(C)n1 ZINC000055359370 519277451 /nfs/dbraw/zinc/27/74/51/519277451.db2.gz HSUCACXHGUJKAF-UHFFFAOYSA-N 1 0 341.434 3.458 50 30 EGEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@@H]2CCc2ccccn2)c1 ZINC000828644604 1292487325 /nfs/dbraw/zinc/48/73/25/1292487325.db2.gz KKLIGUXWBILDIJ-LJQANCHMSA-N 1 0 340.492 3.474 50 30 EGEARO Nc1c(Cl)cc(C(=[NH2+])NOC(=O)c2cccs2)cc1Cl ZINC000004390432 210186076 /nfs/dbraw/zinc/18/60/76/210186076.db2.gz KTJIHGYWUPHHRT-UHFFFAOYSA-N 1 0 330.196 3.114 50 30 EGEARO C[NH+](C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000003655883 210072240 /nfs/dbraw/zinc/07/22/40/210072240.db2.gz UKTMLBHOZGIKPY-UHFFFAOYSA-N 1 0 340.427 3.038 50 30 EGEARO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012431696 211377963 /nfs/dbraw/zinc/37/79/63/211377963.db2.gz NLIVDXPYBQRZTN-JOCHJYFZSA-N 1 0 346.474 3.204 50 30 EGEARO C[N@@H+]1CCC[C@@H](CCC(=O)N2CCC(c3cccc(C#N)c3)CC2)C1 ZINC000092077441 218116255 /nfs/dbraw/zinc/11/62/55/218116255.db2.gz AYOWSRJODHUCDN-KRWDZBQOSA-N 1 0 339.483 3.386 50 30 EGEARO C[C@@H]1CCCC[N@@H+]1C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 ZINC000252694290 296312491 /nfs/dbraw/zinc/31/24/91/296312491.db2.gz IHANHCGTYJEQAK-BPOVIGQYSA-N 1 0 347.499 3.388 50 30 biogenic EGEARO C=CCc1ccccc1OCCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006702637 258044710 /nfs/dbraw/zinc/04/47/10/258044710.db2.gz DVKFFOMKJJEGAL-UHFFFAOYSA-N 1 0 331.456 3.459 50 30 EGEARO C[NH+](C)Cc1ccc([C@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)cc1 ZINC000299756433 258074730 /nfs/dbraw/zinc/07/47/30/258074730.db2.gz DZYKRKAMTLFPKF-LJQANCHMSA-N 1 0 336.439 3.315 50 30 EGEARO CC1=C2[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027355 278493400 /nfs/dbraw/zinc/49/34/00/278493400.db2.gz ZJROUBPRRNRLJU-UGJIMAENSA-N 1 0 343.467 3.132 50 30 biogenic EGEARO CCOC(=O)[C@H](C#N)[C@]1(Cc2ccccc2)C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000001201076 452646455 /nfs/dbraw/zinc/64/64/55/452646455.db2.gz ISTLFIQBNBWVQL-HBXLWWENSA-N 1 0 328.456 3.278 50 30 EGEARO O=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1 ZINC000001809723 452678823 /nfs/dbraw/zinc/67/88/23/452678823.db2.gz NZFGENVBQCJTEX-UHFFFAOYSA-N 1 0 349.801 3.244 50 30 EGEARO C[N@H+](CC#CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1 ZINC000075165121 453868159 /nfs/dbraw/zinc/86/81/59/453868159.db2.gz DPWWWRGWNDDEGS-UHFFFAOYSA-N 1 0 326.827 3.205 50 30 EGEARO CCn1cc(C[N@@H+]2CC[C@H](c3cc(OC)ccc3OC)C2)cc1C#N ZINC000077341258 454093995 /nfs/dbraw/zinc/09/39/95/454093995.db2.gz AVKIXHKJZSRJJZ-INIZCTEOSA-N 1 0 339.439 3.386 50 30 EGEARO COc1ccc(F)cc1C[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065478009 454573727 /nfs/dbraw/zinc/57/37/27/454573727.db2.gz UIDXCAZPNZSWLX-CQSZACIVSA-N 1 0 340.402 3.035 50 30 EGEARO CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]Cc2ccc(C#N)cc2)CC1 ZINC000255189359 455862626 /nfs/dbraw/zinc/86/26/26/455862626.db2.gz PHONJTARMNLENE-QAQDUYKDSA-N 1 0 329.444 3.484 50 30 EGEARO CCCc1c2c3ccccc3nc-2c2c(n1N)CC(C)(C)C/C2=[NH+]\N ZINC000334157364 456306764 /nfs/dbraw/zinc/30/67/64/456306764.db2.gz AFNYUDBVDUTVPA-ZVHZXABRSA-N 1 0 335.455 3.443 50 30 EGEARO N#Cc1cccc(C[NH+]2CCC3(C[C@@H](c4ccccc4)C(=O)N3)CC2)c1 ZINC000426727497 457886229 /nfs/dbraw/zinc/88/62/29/457886229.db2.gz NSLXWBSHHYUIBU-FQEVSTJZSA-N 1 0 345.446 3.197 50 30 EGEARO C=CCc1cc(C[N@@H+]2CCC[C@H]2C2(O)CC2)cc(OCC)c1OC ZINC001772813846 1441417542 /nfs/dbraw/zinc/41/75/42/1441417542.db2.gz WMTMKKYUWJUNJA-SFHVURJKSA-N 1 0 331.456 3.312 50 30 EGEARO C=CCc1cc(OC)ccc1OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000004263710 210155609 /nfs/dbraw/zinc/15/56/09/210155609.db2.gz UQCLISNAFXATMP-JZXOWHBKSA-N 1 0 333.472 3.141 50 30 EGEARO Cc1cc(C)n([C@@H]2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)n1 ZINC000065380398 214881951 /nfs/dbraw/zinc/88/19/51/214881951.db2.gz RXDIQAMQPVKWRK-MRXNPFEDSA-N 1 0 343.496 3.131 50 30 EGEARO CN(CC1=CCC[N@H+](Cc2cccc(C#N)c2)C1)C(=O)c1ccco1 ZINC000067473047 215150562 /nfs/dbraw/zinc/15/05/62/215150562.db2.gz ZVUXRUCHRWXUFR-UHFFFAOYSA-N 1 0 335.407 3.056 50 30 EGEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cc3c(cc2OC)OCCCO3)C1 ZINC000092066862 218114002 /nfs/dbraw/zinc/11/40/02/218114002.db2.gz RIMNCSULMOAVKZ-FQEVSTJZSA-N 1 0 347.455 3.007 50 30 EGEARO CC(C)[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002279956 258017008 /nfs/dbraw/zinc/01/70/08/258017008.db2.gz ZQRCXNHLRBVBKW-UHFFFAOYSA-N 1 0 337.463 3.019 50 30 EGEARO CC[NH+](CC)CCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000002413585 276097698 /nfs/dbraw/zinc/09/76/98/276097698.db2.gz WJPGNBHBWFMCKW-UHFFFAOYSA-N 1 0 343.387 3.265 50 30 EGEARO N#CC1(c2ccccc2)CCN(C(=O)CCC[NH+]2CCCCC2)CC1 ZINC000095375425 294798466 /nfs/dbraw/zinc/79/84/66/294798466.db2.gz ALXCHPFJIZAKGQ-UHFFFAOYSA-N 1 0 339.483 3.336 50 30 EGEARO O[C@H](C[NH2+]Cc1ccco1)CON=C1c2ccccc2-c2ccccc21 ZINC000002707493 452715617 /nfs/dbraw/zinc/71/56/17/452715617.db2.gz ZXWOIOGJZLOLLO-OAHLLOKOSA-N 1 0 348.402 3.180 50 30 EGEARO O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000003127714 452744412 /nfs/dbraw/zinc/74/44/12/452744412.db2.gz JBCONKADXZEDNN-UHFFFAOYSA-N 1 0 333.367 3.356 50 30 EGEARO O=C(Cc1ccc(-c2ccccc2)cc1)NCC#CC[NH+]1CCCC1 ZINC000075164637 453868222 /nfs/dbraw/zinc/86/82/22/453868222.db2.gz VMTRFQUJSZNLJX-UHFFFAOYSA-N 1 0 332.447 3.112 50 30 EGEARO C[N@H+](CC#CCNC(=O)c1nc2ccccc2s1)Cc1ccccc1 ZINC000075165144 453868424 /nfs/dbraw/zinc/86/84/24/453868424.db2.gz OOTTUULXEBOIFY-UHFFFAOYSA-N 1 0 349.459 3.162 50 30 EGEARO C=CCC[C@@H](C[N@H+](C)Cc1ccoc1)Oc1ccnc(OC)c1C#N ZINC000072434651 454296036 /nfs/dbraw/zinc/29/60/36/454296036.db2.gz QGESXQCHQYIYBU-INIZCTEOSA-N 1 0 341.411 3.400 50 30 EGEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2cccc3cccnc32)C1 ZINC000065512538 454580175 /nfs/dbraw/zinc/58/01/75/454580175.db2.gz WAGVJWCEWVYPJE-INIZCTEOSA-N 1 0 343.434 3.435 50 30 EGEARO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)Cn2cccn2)cc1OC ZINC000055225939 519004180 /nfs/dbraw/zinc/00/41/80/519004180.db2.gz ZTVQHLVKXVYXBQ-ZDUSSCGKSA-N 1 0 335.835 3.288 50 30 EGEARO Cc1nc(NC(=[NH2+])Nc2ccc(Oc3ccccc3)cc2)[nH]c(=O)c1C ZINC000020028221 526628650 /nfs/dbraw/zinc/62/86/50/526628650.db2.gz WRCZTSNNUMHNIC-UHFFFAOYSA-N 1 0 349.394 3.237 50 30 EGEARO Cc1cccc(N2CCC([NH2+]Cc3ccc(C#CCO)s3)CC2)c1 ZINC000952973023 1334627411 /nfs/dbraw/zinc/62/74/11/1334627411.db2.gz FHOXTLCPRVHJJQ-UHFFFAOYSA-N 1 0 340.492 3.159 50 30 EGEARO N#Cc1cccc(C[N@H+]2CC[C@@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067787253 215212685 /nfs/dbraw/zinc/21/26/85/215212685.db2.gz QUWDBHLAGIJMTP-SFHVURJKSA-N 1 0 325.456 3.077 50 30 EGEARO Cn1cc(C[NH+]2CCC([C@H](O)CCc3ccccc3)CC2)cc1C#N ZINC000072435592 216230876 /nfs/dbraw/zinc/23/08/76/216230876.db2.gz SMFBMJGGWWSCPU-OAQYLSRUSA-N 1 0 337.467 3.102 50 30 EGEARO C[NH+](C)CCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n21 ZINC000000085719 452502445 /nfs/dbraw/zinc/50/24/45/452502445.db2.gz YUEDSSHBKXZIKM-UHFFFAOYSA-N 1 0 347.344 3.351 50 30 EGEARO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C)CC1 ZINC000000552481 452620349 /nfs/dbraw/zinc/62/03/49/452620349.db2.gz JYZHJZZEVMMUBQ-UHFFFAOYSA-N 1 0 345.450 3.148 50 30 EGEARO Cc1ccc2nc(C3C(O)=CN(C4CCCCCCC4)C3=[NH2+])[nH]c2c1 ZINC000005182886 452843138 /nfs/dbraw/zinc/84/31/38/452843138.db2.gz SNOLFIZCPGKARD-UHFFFAOYSA-N 1 0 338.455 3.496 50 30 EGEARO Cc1ccc(C[NH+]2CCN(c3cccc(C#N)n3)CC2)c2cccnc12 ZINC000065371898 454555459 /nfs/dbraw/zinc/55/54/59/454555459.db2.gz AYKAUSWUYUJJBB-UHFFFAOYSA-N 1 0 343.434 3.132 50 30 EGEARO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3nc4ccccc4o3)C2)nc1 ZINC000065478000 454574037 /nfs/dbraw/zinc/57/40/37/454574037.db2.gz STQVUKFXGMWXLK-OAHLLOKOSA-N 1 0 333.395 3.028 50 30 EGEARO COc1ccc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1F ZINC000065498637 454578230 /nfs/dbraw/zinc/57/82/30/454578230.db2.gz XYPMWPGKVCQBCI-MRXNPFEDSA-N 1 0 340.402 3.035 50 30 EGEARO Cn1ccc(-c2cc(-c3cccn3-c3cc[nH+]cc3)c(C#N)c(N)n2)c1 ZINC000067790591 215214246 /nfs/dbraw/zinc/21/42/46/215214246.db2.gz DKNLNCGPUAIHJQ-UHFFFAOYSA-N 1 0 340.390 3.394 50 30 EGEARO C[NH+](C)CCO/N=C(/c1ccncc1)c1ccc(Br)cc1 ZINC000002843037 209927032 /nfs/dbraw/zinc/92/70/32/209927032.db2.gz ATDOHDYSWKZJGG-KNTRCKAVSA-N 1 0 348.244 3.175 50 30 EGEARO Cc1cccc[n+]1CC(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000002842456 209926607 /nfs/dbraw/zinc/92/66/07/209926607.db2.gz FXYWLSVRNRMHRX-UHFFFAOYSA-O 1 0 331.395 3.418 50 30 EGEARO N#Cc1cccnc1N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000072145010 216030054 /nfs/dbraw/zinc/03/00/54/216030054.db2.gz FZNKOFTZJZXTIX-XUVXKRRUSA-N 1 0 330.435 3.020 50 30 EGEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(OC(C)C)c(CO)c2)C1 ZINC000091651138 218039610 /nfs/dbraw/zinc/03/96/10/218039610.db2.gz CCINYGOAIZRAGD-HXUWFJFHSA-N 1 0 333.472 3.117 50 30 EGEARO CC(C)c1cc(N2CC[NH+](C)CC2)n2c3ccccc3nc2c1C#N ZINC000000544554 273561022 /nfs/dbraw/zinc/56/10/22/273561022.db2.gz RWUBBAHKXTZYGC-UHFFFAOYSA-N 1 0 333.439 3.234 50 30 EGEARO C=CCn1c(SCC[C@H]2CC2(F)F)nnc1C1CC[NH2+]CC1 ZINC000426377818 457815279 /nfs/dbraw/zinc/81/52/79/457815279.db2.gz ALXLZQNWJBBDMI-LBPRGKRZSA-N 1 0 328.432 3.069 50 30 EGEARO C=CC[N@H+](Cc1ccc(-n2cncn2)cc1)Cc1cccc(OC)c1 ZINC000055568753 518776695 /nfs/dbraw/zinc/77/66/95/518776695.db2.gz GCPGYKKNICOVEQ-UHFFFAOYSA-N 1 0 334.423 3.464 50 30 EGEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)cc1OC ZINC000018115750 523768782 /nfs/dbraw/zinc/76/87/82/523768782.db2.gz FGJSCJRVOKNQRT-UHFFFAOYSA-N 1 0 348.786 3.029 50 30 EGEARO COc1cccc([C@@H]2CCC[N@@H+]2Cc2cc(C#CCO)cs2)c1 ZINC000828644671 1292486753 /nfs/dbraw/zinc/48/67/53/1292486753.db2.gz WWSUBXMXBOMCEP-IBGZPJMESA-N 1 0 327.449 3.438 50 30 EGEARO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+](C)C)c1CCC#N ZINC000004115347 210123924 /nfs/dbraw/zinc/12/39/24/210123924.db2.gz JVNCOIPDPSVSPJ-UHFFFAOYSA-N 1 0 346.438 3.097 50 30 EGEARO C=CCC1(OC)CC[NH+](Cc2cc3ccc(C)cc3[nH]c2=O)CC1 ZINC000067955395 215259230 /nfs/dbraw/zinc/25/92/30/215259230.db2.gz FKPSQPRGSQVLOM-UHFFFAOYSA-N 1 0 326.440 3.394 50 30 EGEARO COc1ccccc1OC1CC[NH+](Cc2cc(C#N)n(C)c2C)CC1 ZINC000072145383 216032775 /nfs/dbraw/zinc/03/27/75/216032775.db2.gz HGVGCCVXJVNDEH-UHFFFAOYSA-N 1 0 339.439 3.257 50 30 EGEARO CCn1cc(C[N@@H+]2CCC[C@H](C(=O)Cc3ccccc3)C2)cc1C#N ZINC000072424568 216215040 /nfs/dbraw/zinc/21/50/40/216215040.db2.gz MGGVARJQTPZNEN-IBGZPJMESA-N 1 0 335.451 3.403 50 30 EGEARO C[N@H+](CCCC(=O)Nc1ccc(C#N)cc1)Cc1cc(C2CC2)n[nH]1 ZINC000244691672 243057179 /nfs/dbraw/zinc/05/71/79/243057179.db2.gz JHABENKZADUBLI-UHFFFAOYSA-N 1 0 337.427 3.009 50 30 EGEARO C=CCc1cc(OC)ccc1OC[C@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000012138976 211303760 /nfs/dbraw/zinc/30/37/60/211303760.db2.gz UQCLISNAFXATMP-JFIYKMOQSA-N 1 0 333.472 3.141 50 30 EGEARO C[N@@H+]1CCC[C@@H](CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000095359434 218292666 /nfs/dbraw/zinc/29/26/66/218292666.db2.gz HDNQSNLVSRNEEY-SFHVURJKSA-N 1 0 339.483 3.192 50 30 EGEARO CCC[NH2+]Cc1cc(OCC)c(OCC#N)cc1Br ZINC000002862257 452730480 /nfs/dbraw/zinc/73/04/80/452730480.db2.gz HZKUJUNFBNHIHG-UHFFFAOYSA-N 1 0 327.222 3.250 50 30 EGEARO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCC[NH+](C)C ZINC000005243837 452850254 /nfs/dbraw/zinc/85/02/54/452850254.db2.gz NCUBKIQDCARTNU-UHFFFAOYSA-N 1 0 335.455 3.407 50 30 EGEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1ccccc1 ZINC000013770034 453488889 /nfs/dbraw/zinc/48/88/89/453488889.db2.gz OLDGYWFAGKTWQQ-UHFFFAOYSA-O 1 0 336.390 3.167 50 30 EGEARO CCn1cc(CN2CCC[N@@H+](C3Cc4ccccc4C3)CC2)cc1C#N ZINC000077454037 454107659 /nfs/dbraw/zinc/10/76/59/454107659.db2.gz ZJCULOWZBNNSOU-UHFFFAOYSA-N 1 0 348.494 3.055 50 30 EGEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC(N3CCCC3=O)CC2)o1 ZINC000071422102 454207923 /nfs/dbraw/zinc/20/79/23/454207923.db2.gz PCGAFGAMURGHKG-UHFFFAOYSA-N 1 0 349.434 3.405 50 30 EGEARO CCC#CC[NH+]1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1 ZINC000091475229 454439352 /nfs/dbraw/zinc/43/93/52/454439352.db2.gz QWLBQDGIQTTZBX-UHFFFAOYSA-N 1 0 338.495 3.347 50 30 EGEARO C=CC[NH2+]Cc1ccc(OCC(=O)Nc2ccccc2)c(OCC)c1 ZINC000004858514 518952055 /nfs/dbraw/zinc/95/20/55/518952055.db2.gz VPWQMDSCHWMUHZ-UHFFFAOYSA-N 1 0 340.423 3.378 50 30 EGEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc(C)c3)nc2)cc1OC ZINC000006317620 523593191 /nfs/dbraw/zinc/59/31/91/523593191.db2.gz NUNXMJGVYAFINV-UHFFFAOYSA-N 1 0 349.410 3.245 50 30 EGEARO Cc1cc(C#N)ccc1-c1ccc(C(=O)N2CCCC[C@H]2C[NH3+])cc1 ZINC000584885624 563966909 /nfs/dbraw/zinc/96/69/09/563966909.db2.gz CLGZHWWRJYJDIG-IBGZPJMESA-N 1 0 333.435 3.487 50 30 EGEARO C=CCc1cc(C[NH2+][C@H]2CCCN(C(=O)C(C)C)C2)ccc1OC ZINC000952961342 1334625721 /nfs/dbraw/zinc/62/57/21/1334625721.db2.gz FIOSPBQRBJRRBZ-SFHVURJKSA-N 1 0 330.472 3.160 50 30 EGEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cc3c(cc2OC)OCCCO3)C1 ZINC000092066860 218114450 /nfs/dbraw/zinc/11/44/50/218114450.db2.gz RIMNCSULMOAVKZ-HXUWFJFHSA-N 1 0 347.455 3.007 50 30 EGEARO C/N=C1\S/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)N1C ZINC000002730174 275410776 /nfs/dbraw/zinc/41/07/76/275410776.db2.gz IAOYRUQXHIFXFE-YBKXKOAPSA-N 1 0 326.425 3.021 50 30 EGEARO CCCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccc(OC)cc1 ZINC000001830920 452679165 /nfs/dbraw/zinc/67/91/65/452679165.db2.gz VSLRNXHCKXIIMQ-UHFFFAOYSA-N 1 0 325.432 3.303 50 30 EGEARO O=C1c2ccc(O)cc2O/C1=C\c1cc[n+](Cc2ccccc2)cc1 ZINC000002235836 452690652 /nfs/dbraw/zinc/69/06/52/452690652.db2.gz LGNONSDRBQPQDU-NDENLUEZSA-O 1 0 330.363 3.344 50 30 EGEARO CC1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000012660032 453387564 /nfs/dbraw/zinc/38/75/64/453387564.db2.gz CDNNTTNHJTXEIK-WHHPXKAQSA-N 1 0 347.499 3.245 50 30 biogenic EGEARO CCCC[NH2+]Cc1cc(Br)c(OCC#N)c(OC)c1 ZINC000015356887 453569617 /nfs/dbraw/zinc/56/96/17/453569617.db2.gz FDDVDTCCOIAEDK-UHFFFAOYSA-N 1 0 327.222 3.250 50 30 EGEARO COc1ccccc1[C@H](CNc1oc(C(C)C)nc1C#N)[NH+](C)C ZINC000027664461 453819772 /nfs/dbraw/zinc/81/97/72/453819772.db2.gz IUYIVMGGCXCNGW-HNNXBMFYSA-N 1 0 328.416 3.393 50 30 EGEARO Cc1ccc(NC(=[NH2+])Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1C ZINC000020477870 212135466 /nfs/dbraw/zinc/13/54/66/212135466.db2.gz YYXAVQFEXBWHOU-UHFFFAOYSA-N 1 0 333.395 3.112 50 30 EGEARO CCC(=O)OC1(C#CCOc2ccc(Cl)cc2)CC[NH+](C)CC1 ZINC000002200150 452690980 /nfs/dbraw/zinc/69/09/80/452690980.db2.gz JESCTWPXTVDQCK-UHFFFAOYSA-N 1 0 335.831 3.140 50 30 EGEARO COc1ccc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)cc1F ZINC000065498655 454578372 /nfs/dbraw/zinc/57/83/72/454578372.db2.gz QXKUAOHZLFNTCD-HNNXBMFYSA-N 1 0 340.402 3.035 50 30 EGEARO COc1ccc(F)cc1C[N@@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000065531026 454584989 /nfs/dbraw/zinc/58/49/89/454584989.db2.gz HTKHKQHLJOFKSV-HNNXBMFYSA-N 1 0 340.402 3.035 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H]4COC)[C@H]3C[C@@H]12 ZINC000252694547 455828550 /nfs/dbraw/zinc/82/85/50/455828550.db2.gz LYZJRMREVMQKQK-WKOMVXTHSA-N 1 0 347.499 3.411 50 30 biogenic EGEARO C=CCn1c(SCc2cc(C(C)C)on2)nnc1C1CC[NH2+]CC1 ZINC000426372178 457814143 /nfs/dbraw/zinc/81/41/43/457814143.db2.gz GQZSMODLKDQRHX-UHFFFAOYSA-N 1 0 347.488 3.335 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)C)cc2)cc1 ZINC000004318735 523366101 /nfs/dbraw/zinc/36/61/01/523366101.db2.gz KFRKUSSAVOZBSF-UHFFFAOYSA-N 1 0 342.395 3.061 50 30 EGEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000004191385 523371263 /nfs/dbraw/zinc/37/12/63/523371263.db2.gz ORDBTYVMWUBAKB-UHFFFAOYSA-N 1 0 326.396 3.470 50 30 EGEARO C=C(C)CN1CC[NH+](C2CCN(c3cc(C)cc(C)c3)CC2)CC1 ZINC000952961462 1334625794 /nfs/dbraw/zinc/62/57/94/1334625794.db2.gz FRLYUJJGZLSUAL-UHFFFAOYSA-N 1 0 327.516 3.466 50 30 EGEARO C=CCOc1ccccc1C[N@@H+]1C[C@@H](Cc2cc(C)no2)[C@@H](OC)C1 ZINC001704356982 1416454715 /nfs/dbraw/zinc/45/47/15/1416454715.db2.gz NDVCBXMNHXMEQY-XLIONFOSSA-N 1 0 342.439 3.237 50 30 EGEARO Cn1cc(C[N@@H+]2CCC[C@H](COc3ccc(F)cc3)C2)cc1C#N ZINC000072143034 216028351 /nfs/dbraw/zinc/02/83/51/216028351.db2.gz HDJGJBZNTJOAHQ-HNNXBMFYSA-N 1 0 327.403 3.327 50 30 EGEARO COc1ccc(CC2(CO)CC[NH+](CC#Cc3ccccc3)CC2)cc1 ZINC000012228770 211325316 /nfs/dbraw/zinc/32/53/16/211325316.db2.gz LIRFNHZKAAZKRH-UHFFFAOYSA-N 1 0 349.474 3.364 50 30 EGEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCC(=O)N(Cc3cccnc3)CC2)CC1 ZINC000299755323 258010285 /nfs/dbraw/zinc/01/02/85/258010285.db2.gz AAVHORYFHZUIGY-HXUWFJFHSA-N 1 0 339.483 3.419 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN(CC)CC)[C@H]3C[C@@H]12 ZINC000020612052 277812989 /nfs/dbraw/zinc/81/29/89/277812989.db2.gz OZLBETOWSCJFKV-GQUPQBGVSA-N 1 0 348.531 3.232 50 30 biogenic EGEARO CCOC(=O)[C@H](C#N)[C@]1(Cc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000013509774 453467587 /nfs/dbraw/zinc/46/75/87/453467587.db2.gz ISTLFIQBNBWVQL-WQDJSCAQSA-N 1 0 328.456 3.278 50 30 EGEARO Cc1cc(C)n([C@H]2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)n1 ZINC000065380400 454556232 /nfs/dbraw/zinc/55/62/32/454556232.db2.gz RXDIQAMQPVKWRK-INIZCTEOSA-N 1 0 343.496 3.131 50 30 EGEARO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1CC(=O)Nc1ccc(N(C)C(C)=O)cc1 ZINC000065385459 454557267 /nfs/dbraw/zinc/55/72/67/454557267.db2.gz JVRFWCDIQVESFL-DNVCBOLYSA-N 1 0 341.455 3.203 50 30 EGEARO C=CCN(Cc1ccccc1Cl)C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000055133267 518785451 /nfs/dbraw/zinc/78/54/51/518785451.db2.gz CENSYUVLHWBXST-GOSISDBHSA-N 1 0 328.843 3.425 50 30 EGEARO N#Cc1ccc(C(=O)NC[C@H](c2ccsc2)[NH+]2CCCC2)cc1 ZINC000008862586 283129281 /nfs/dbraw/zinc/12/92/81/283129281.db2.gz UJDSKWFUEMWRRT-QGZVFWFLSA-N 1 0 325.437 3.187 50 30 EGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Br)cc1 ZINC000005112214 210391610 /nfs/dbraw/zinc/39/16/10/210391610.db2.gz VWLSBIULNCKNAM-UHFFFAOYSA-N 1 0 333.185 3.235 50 30 EGEARO C=CCCC(=O)N(C)C[C@@H]1CCC[N@@H+](CCc2ccccc2OC)C1 ZINC000012373699 258017250 /nfs/dbraw/zinc/01/72/50/258017250.db2.gz VJXCROOMBCHNER-SFHVURJKSA-N 1 0 344.499 3.374 50 30 EGEARO COc1cccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)c1 ZINC000032918738 278008691 /nfs/dbraw/zinc/00/86/91/278008691.db2.gz JZYZLSKZIHZACA-UHFFFAOYSA-N 1 0 336.439 3.254 50 30 EGEARO CC(C)[C@@H]1CN(C(=O)C2(C#N)CC2)CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000071747065 454211868 /nfs/dbraw/zinc/21/18/68/454211868.db2.gz IAQRUEMHVVXTOG-SFHVURJKSA-N 1 0 343.446 3.188 50 30 EGEARO CN1c2ccccc2[C@@]2(CCC[N@H+](Cc3ccccc3C#N)C2)C1=O ZINC000072133164 454272087 /nfs/dbraw/zinc/27/20/87/454272087.db2.gz MOWMCFZHWOOTAK-NRFANRHFSA-N 1 0 331.419 3.068 50 30 EGEARO C[N@@H+]1CC[C@]2(CCN(C(=O)Nc3ccc(C#N)c4ccccc34)C2)C1 ZINC000096130867 454289828 /nfs/dbraw/zinc/28/98/28/454289828.db2.gz QVQUZYFSNTZKHY-FQEVSTJZSA-N 1 0 334.423 3.271 50 30 EGEARO C=CCn1cc(C[NH+]2CCC3(CN([C@@H](C)CCC)C(=O)O3)CC2)cn1 ZINC000072419505 454295848 /nfs/dbraw/zinc/29/58/48/454295848.db2.gz PROVWNGBKDKIHT-INIZCTEOSA-N 1 0 346.475 3.045 50 30 EGEARO N#Cc1cccc(-n2cccc2CN2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000065394009 454559234 /nfs/dbraw/zinc/55/92/34/454559234.db2.gz ZMLRBKFJNVEXEW-UHFFFAOYSA-N 1 0 343.434 3.066 50 30 EGEARO N#C[C@H]1CCCN(C(=O)c2cccc(C[NH+]3CCCCCC3)c2)C1 ZINC000426494711 457842325 /nfs/dbraw/zinc/84/23/25/457842325.db2.gz XZRIUORAEIFFRC-GOSISDBHSA-N 1 0 325.456 3.438 50 30 EGEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)c(OC)c1 ZINC000004191548 523768712 /nfs/dbraw/zinc/76/87/12/523768712.db2.gz AQLPPRUBMNWCRY-UHFFFAOYSA-N 1 0 348.786 3.029 50 30 EGEARO COC(=O)c1ccc(NC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1 ZINC000000437692 209600137 /nfs/dbraw/zinc/60/01/37/209600137.db2.gz OTQHERRGRSBQQC-UHFFFAOYSA-O 1 0 347.394 3.445 50 30 EGEARO NC(=[NH2+])NN=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000035123774 213009258 /nfs/dbraw/zinc/00/92/58/213009258.db2.gz JHZKWRAHAGSAAA-ZBKNUEDVSA-N 1 0 337.210 3.389 50 30 EGEARO COc1cccc(OC[C@@H]2CCC[N@H+](Cc3cc(C#N)n(C)c3)C2)c1 ZINC000072156625 216045949 /nfs/dbraw/zinc/04/59/49/216045949.db2.gz MEAONWURPHVNGP-MRXNPFEDSA-N 1 0 339.439 3.196 50 30 EGEARO N#Cc1cccnc1N1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000072163473 216051466 /nfs/dbraw/zinc/05/14/66/216051466.db2.gz FZNKOFTZJZXTIX-VAMGGRTRSA-N 1 0 330.435 3.020 50 30 EGEARO C=CCOc1ccccc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000022023282 212271714 /nfs/dbraw/zinc/27/17/14/212271714.db2.gz UTJGCAYNLNJEAD-AEFFLSMTSA-N 1 0 336.435 3.032 50 30 EGEARO OCC#Cc1csc(C[N@@H+](Cc2ccsc2)C[C@H]2CCCO2)c1 ZINC000055074673 258014925 /nfs/dbraw/zinc/01/49/25/258014925.db2.gz YKTVVEVZBWKZMU-QGZVFWFLSA-N 1 0 347.505 3.335 50 30 EGEARO CCOc1ccc(NC(=O)N2CC([N@@H+]3CCCC[C@H]3C)C2)cc1C#N ZINC000299758544 258076213 /nfs/dbraw/zinc/07/62/13/258076213.db2.gz KBYUBIIZXJKFLZ-CQSZACIVSA-N 1 0 342.443 3.047 50 30 EGEARO CC(C)[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000001813256 452679729 /nfs/dbraw/zinc/67/97/29/452679729.db2.gz XUPWMFVPLKVQOJ-NRFANRHFSA-N 1 0 329.484 3.161 50 30 EGEARO CCCOc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1 ZINC000002408056 452695905 /nfs/dbraw/zinc/69/59/05/452695905.db2.gz SBQWBQGBSWQHBH-UHFFFAOYSA-N 1 0 328.416 3.366 50 30 EGEARO O[C@@H](C[NH2+]Cc1ccco1)CON=C1c2ccccc2-c2ccccc21 ZINC000002707495 452716813 /nfs/dbraw/zinc/71/68/13/452716813.db2.gz ZXWOIOGJZLOLLO-HNNXBMFYSA-N 1 0 348.402 3.180 50 30 EGEARO CC1(C)[C@@]2(C)CC[C@]1(C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)C/C2=N\O ZINC000005047236 452834394 /nfs/dbraw/zinc/83/43/94/452834394.db2.gz NWZQLOQRFLXCRT-IYFKYTRQSA-N 1 0 349.519 3.458 50 30 EGEARO CCn1cc(C[N@@H+]2CC[C@@H](c3cc(OC)ccc3OC)C2)cc1C#N ZINC000077341259 454094201 /nfs/dbraw/zinc/09/42/01/454094201.db2.gz AVKIXHKJZSRJJZ-MRXNPFEDSA-N 1 0 339.439 3.386 50 30 EGEARO CCn1cc(C[N@@H+]2CCCC[C@@H]2CCn2ccnc2C)cc1C#N ZINC000077436439 454105744 /nfs/dbraw/zinc/10/57/44/454105744.db2.gz FUCDKQAOZHFYLK-GOSISDBHSA-N 1 0 325.460 3.329 50 30 EGEARO Cc1ccsc1CN(CC[NH+](C)C)Cc1ccc(C#CCO)s1 ZINC000055344077 525841854 /nfs/dbraw/zinc/84/18/54/525841854.db2.gz YPEFUWLQUZJJCT-UHFFFAOYSA-N 1 0 348.537 3.026 50 30 EGEARO CCn1cc(CN2CCC[N@H+](Cc3ccc(F)cc3)CC2)cc1C#N ZINC000072158199 216048974 /nfs/dbraw/zinc/04/89/74/216048974.db2.gz AYBUZNVXRHDYKP-UHFFFAOYSA-N 1 0 340.446 3.227 50 30 EGEARO C=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072163434 216051949 /nfs/dbraw/zinc/05/19/49/216051949.db2.gz AUBQKMOJCVHPCK-UHFFFAOYSA-N 1 0 340.814 3.066 50 30 EGEARO CC[N@@H+](CC#C[C@@](O)(c1ccccc1)C1(CC)CCCC1)CCO ZINC000002286966 258017596 /nfs/dbraw/zinc/01/75/96/258017596.db2.gz OGQPMELVOBPBML-OAQYLSRUSA-N 1 0 329.484 3.162 50 30 EGEARO COc1cccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c1 ZINC000013777721 258056370 /nfs/dbraw/zinc/05/63/70/258056370.db2.gz JHDDVUZIPKBYMK-UHFFFAOYSA-N 1 0 333.411 3.280 50 30 EGEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(Cl)c(Cl)c3)c2C1 ZINC000018222905 277188354 /nfs/dbraw/zinc/18/83/54/277188354.db2.gz MCFIXSQDXBEXOJ-UHFFFAOYSA-N 1 0 333.222 3.497 50 30 EGEARO COc1cccc(C[C@]2(CO)CCC[N@H+](CC#Cc3ccccc3)C2)c1 ZINC000012570987 453375992 /nfs/dbraw/zinc/37/59/92/453375992.db2.gz HHBHOBJTPGNADA-HSZRJFAPSA-N 1 0 349.474 3.364 50 30 EGEARO COc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000017209507 453630960 /nfs/dbraw/zinc/63/09/60/453630960.db2.gz NJPBUGRCPVGEMM-UHFFFAOYSA-O 1 0 348.426 3.036 50 30 EGEARO COc1ccc(-c2cc(C3(C)CC3)nc(N)c2C#N)cc1C[NH+](C)C ZINC000071748039 454213057 /nfs/dbraw/zinc/21/30/57/454213057.db2.gz CEUCRTDIJBSBFT-UHFFFAOYSA-N 1 0 336.439 3.324 50 30 EGEARO C=CCn1c(C[NH3+])nnc1SCc1cc(C2CCCCC2)no1 ZINC000426730412 457886920 /nfs/dbraw/zinc/88/69/20/457886920.db2.gz LUUYTVORFQEACO-UHFFFAOYSA-N 1 0 333.461 3.251 50 30 EGEARO C=C(C)COc1ccccc1C[NH2+]CCc1nc(-c2cccnc2)n[nH]1 ZINC000055134165 518621675 /nfs/dbraw/zinc/62/16/75/518621675.db2.gz YSVOZHIAVCWJTK-UHFFFAOYSA-N 1 0 349.438 3.154 50 30 EGEARO Cc1cccc(-c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c1 ZINC000005711129 524108540 /nfs/dbraw/zinc/10/85/40/524108540.db2.gz NNLZGQHKVOQTAJ-UHFFFAOYSA-N 1 0 334.355 3.136 50 30 EGEARO CSc1ccc(C[N+](=O)[C@@H]2N(C)C(=S)SC2(C)C)cc1 ZINC000013756115 546516911 /nfs/dbraw/zinc/51/69/11/546516911.db2.gz JIQZZEFQTIJNID-PFSWGADMSA-N 1 0 326.512 3.406 50 30 EGEARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1cccc(Br)c1 ZINC000002922022 209941727 /nfs/dbraw/zinc/94/17/27/209941727.db2.gz KJAGTLAJIAYVKW-UHFFFAOYSA-N 1 0 344.232 3.420 50 30 EGEARO COc1ccccc1N1CC[N@H+](Cc2cc(C#N)n(C)c2)CC1(C)C ZINC000072146209 216032227 /nfs/dbraw/zinc/03/22/27/216032227.db2.gz RVIXQZPSPHMRLZ-UHFFFAOYSA-N 1 0 338.455 3.006 50 30 EGEARO Cc1cc([C@@H]2CCC[N@@H+]2CCCC(=O)Nc2ccc(C#N)cc2)on1 ZINC000244874842 243094411 /nfs/dbraw/zinc/09/44/11/243094411.db2.gz XIDPPGSROKMZAH-KRWDZBQOSA-N 1 0 338.411 3.411 50 30 EGEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]CC2(O)CCCCC2)c1=O ZINC000299755907 258010400 /nfs/dbraw/zinc/01/04/00/258010400.db2.gz GAEBJTQNFRSIFG-UHFFFAOYSA-N 1 0 340.467 3.281 50 30 EGEARO CCOC(=O)C1=C(C)N=C(/[NH+]=C/N(C)C)S[C@@H]1c1ccccc1 ZINC000100208408 276273970 /nfs/dbraw/zinc/27/39/70/276273970.db2.gz DIQRXWJXPKXJSU-CLXYIWAZSA-N 1 0 331.441 3.258 50 30 EGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H]4COC)[C@H]3C[C@H]12 ZINC000012886232 453419789 /nfs/dbraw/zinc/41/97/89/453419789.db2.gz LYZJRMREVMQKQK-YKFXCJJJSA-N 1 0 347.499 3.411 50 30 biogenic EGEARO C#CC[N@@H+](CCC(=O)OCC(Cl)(Cl)Cl)Cc1ccccc1 ZINC000025663438 453781787 /nfs/dbraw/zinc/78/17/87/453781787.db2.gz YGQZJWKINXGGBK-UHFFFAOYSA-N 1 0 348.657 3.425 50 30 EGEARO CC[C@H](C(=O)NCC#CC[N@H+](C)Cc1ccccc1)c1ccccc1 ZINC000075165140 453868566 /nfs/dbraw/zinc/86/85/66/453868566.db2.gz LIHSLFSHRUUICJ-NRFANRHFSA-N 1 0 334.463 3.432 50 30 EGEARO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1cccn1-c1cc[nH+]cc1 ZINC000071524217 454208955 /nfs/dbraw/zinc/20/89/55/454208955.db2.gz FGJZQKNPCQLHRO-UHFFFAOYSA-N 1 0 326.363 3.383 50 30 EGEARO Cc1ccccc1N1CC[N@H+](Cc2ccc(C#CCO)s2)[C@H](C)C1 ZINC000065375171 454555964 /nfs/dbraw/zinc/55/59/64/454555964.db2.gz KYNVWCLWWCWLKD-QGZVFWFLSA-N 1 0 340.492 3.111 50 30 EGEARO COc1ccc(OCC2CC[NH+](Cc3c[nH]c(C#N)c3)CC2)cc1 ZINC000670453091 548217845 /nfs/dbraw/zinc/21/78/45/548217845.db2.gz RAAXHOWVDAOFLT-UHFFFAOYSA-N 1 0 325.412 3.186 50 30 EGEARO CC[C@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CC[NH2+]1 ZINC000584885255 563895687 /nfs/dbraw/zinc/89/56/87/563895687.db2.gz XHERKTIYEFXYPQ-IBGZPJMESA-N 1 0 333.435 3.358 50 30 EGEARO