smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1cccc(C[NH+]2CCC(c3[nH]nc4ncccc43)CC2)c1 ZINC000012143433 211304532 /nfs/dbraw/zinc/30/45/32/211304532.db2.gz QHUZKLXOAXZWTG-UHFFFAOYSA-N 1 0 346.434 3.350 40 30 EGEBRO C=CCc1cc(OC)ccc1OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000004263712 210155277 /nfs/dbraw/zinc/15/52/77/210155277.db2.gz UQCLISNAFXATMP-NUJGCVRESA-N 1 0 333.472 3.141 40 30 EGEBRO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)c1ccoc1C1CC1 ZINC000330031620 258002868 /nfs/dbraw/zinc/00/28/68/258002868.db2.gz BFWXKSMVIBMEAF-SJORKVTESA-N 1 0 332.444 3.230 40 30 EGEBRO CC(C)(C)[NH2+]C[C@@H](O)COc1cc(Cl)ccc1C1=CC(=O)CC1 ZINC000000000255 452492572 /nfs/dbraw/zinc/49/25/72/452492572.db2.gz QACGCDWSRFDWQO-OAHLLOKOSA-N 1 0 337.847 3.214 40 30 in-man EGEBRO N#Cc1cccc(C[N@@H+]2CC[C@]3(C2)CCCN(c2ccccn2)C3)c1 ZINC000096216669 454306888 /nfs/dbraw/zinc/30/68/88/454306888.db2.gz RDWLVYRULNZMBJ-NRFANRHFSA-N 1 0 332.451 3.446 40 30 EGEBRO C[N@@H+]1CCC[C@H](CNC(=O)CC#N)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000097097370 454406476 /nfs/dbraw/zinc/40/64/76/454406476.db2.gz IUTFNYLRVBHGPW-CJNGLKHVSA-N 1 0 339.361 3.118 40 30 EGEBRO Cc1c([C@H](C)[NH2+]C[C@H](O)c2ccco2)cnn1-c1ccc(C#N)cc1 ZINC000195553452 455983970 /nfs/dbraw/zinc/98/39/70/455983970.db2.gz JKEJZKBTKWTWTI-UGSOOPFHSA-N 1 0 336.395 3.030 40 30 EGEBRO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000096305968 518356673 /nfs/dbraw/zinc/35/66/73/518356673.db2.gz SCCBWLOJLYFAMK-LEWJYISDSA-N 1 0 329.484 3.121 40 30 EGEBRO C=CCn1cc(C[N@@H+]2CCC[C@](O)(c3ccc(F)cc3)CC2)c(C)n1 ZINC000012188833 211315806 /nfs/dbraw/zinc/31/58/06/211315806.db2.gz RMSZSBTXNZGFNP-HXUWFJFHSA-N 1 0 343.446 3.390 40 30 EGEBRO C=CCOc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006856066 257865509 /nfs/dbraw/zinc/86/55/09/257865509.db2.gz QEAQKDNGPYHKFT-UHFFFAOYSA-N 1 0 327.384 3.361 40 30 EGEBRO O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)c1ccoc1C1CC1 ZINC000330031619 258003144 /nfs/dbraw/zinc/00/31/44/258003144.db2.gz BFWXKSMVIBMEAF-IAGOWNOFSA-N 1 0 332.444 3.230 40 30 EGEBRO CCOC(=O)[C@@H](C#N)[C@]1(Cc2ccccc2)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000004696769 452811936 /nfs/dbraw/zinc/81/19/36/452811936.db2.gz ISTLFIQBNBWVQL-YTXYEVPYSA-N 1 0 328.456 3.278 40 30 EGEBRO O=[N+]([O-])c1ccc(N2CCCCC2)cc1N=NC1C[NH+]2CCC1CC2 ZINC000016385333 453604747 /nfs/dbraw/zinc/60/47/47/453604747.db2.gz GOTHDHUGQHCOTF-JZJYNLBNSA-N 1 0 343.431 3.079 40 30 EGEBRO C[C@H](c1ccc(F)cc1)[N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000025302264 453764917 /nfs/dbraw/zinc/76/49/17/453764917.db2.gz GXQSMQDVIZMXGE-RDTXWAMCSA-N 1 0 328.387 3.130 40 30 EGEBRO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH2+]C(C)(C)C)c1C#N ZINC000032797135 453891467 /nfs/dbraw/zinc/89/14/67/453891467.db2.gz AYXAARAXPBYAPI-UHFFFAOYSA-N 1 0 342.418 3.432 40 30 EGEBRO 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 ZINC000035363912 453923319 /nfs/dbraw/zinc/92/33/19/453923319.db2.gz LYZJRMREVMQKQK-WDMXLXEJSA-N 1 0 347.499 3.411 40 30 EGEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1cccc3cccnc31)C2 ZINC000096071450 454278393 /nfs/dbraw/zinc/27/83/93/454278393.db2.gz GNCLBDFLSICPHS-OAQYLSRUSA-N 1 0 335.451 3.491 40 30 EGEBRO C[NH+]=C(NCc1csc(C(C)C)n1)N(C)CCC1CCOCC1 ZINC000097229963 454427410 /nfs/dbraw/zinc/42/74/10/454427410.db2.gz TVFUFITZAVRUMY-UHFFFAOYSA-N 1 0 338.521 3.090 40 30 EGEBRO Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C\C(=O)NO)cc1 ZINC000051951647 454642601 /nfs/dbraw/zinc/64/26/01/454642601.db2.gz FPOHNWQLNRZRFC-KHPPLWFESA-N 1 0 349.434 3.327 40 30 fda EGEBRO Cc1c2ccccc2oc1[C@@H](C)[NH2+]CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000183570485 455307229 /nfs/dbraw/zinc/30/72/29/455307229.db2.gz FWHPMGGRBVQGLZ-YJYMSZOUSA-N 1 0 325.412 3.200 40 30 EGEBRO CCN(CC)C(=O)C[N@+](C)(Cc1ccccc1)c1cc(C)nc(C)n1 ZINC000247663509 455634929 /nfs/dbraw/zinc/63/49/29/455634929.db2.gz UWHJRCBIBKHUSD-DEOSSOPVSA-N 1 0 341.479 3.099 40 30 EGEBRO C[C@@H]1CCC[N@H+](CCCNC(=S)Nc2ccc(CC#N)cc2)C1 ZINC000225736148 456105966 /nfs/dbraw/zinc/10/59/66/456105966.db2.gz QLGYCFXHDCSUEK-OAHLLOKOSA-N 1 0 330.501 3.161 40 30 EGEBRO C=CCOc1ccc(C[NH2+]C2CCC(C(=O)NC)CC2)cc1Cl ZINC000066990528 215101297 /nfs/dbraw/zinc/10/12/97/215101297.db2.gz YHQJTFGFHBHDEZ-UHFFFAOYSA-N 1 0 336.863 3.299 40 30 EGEBRO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCCCCC3)C(=O)O[C@@H]1C2 ZINC000012659736 207184860 /nfs/dbraw/zinc/18/48/60/207184860.db2.gz ZSUPEDHHNCWLCU-OVDOOKCHSA-N 1 0 347.499 3.389 40 30 biogenic EGEBRO CC(C)OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290891 258049667 /nfs/dbraw/zinc/04/96/67/258049667.db2.gz IOGAHPAXONVGAW-MDZRGWNJSA-N 1 0 326.501 3.246 40 30 EGEBRO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1ccc(OC)cc1)CCO2 ZINC000096051889 454272953 /nfs/dbraw/zinc/27/29/53/454272953.db2.gz LVAHDTMMQROILS-AZUAARDMSA-N 1 0 331.456 3.269 40 30 EGEBRO N#CCc1ccc(NC(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)cc1 ZINC000097101262 454406084 /nfs/dbraw/zinc/40/60/84/454406084.db2.gz HJFKUESGPHVFRG-KRWDZBQOSA-N 1 0 326.444 3.092 40 30 EGEBRO CC(C)COC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000004043639 519750452 /nfs/dbraw/zinc/75/04/52/519750452.db2.gz ZCGXPPMGQSXPBJ-ABSDTBQOSA-N 1 0 340.528 3.493 40 30 EGEBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)Cn1cc(/C=N/O)c2ccccc21 ZINC000004247653 452798219 /nfs/dbraw/zinc/79/82/19/452798219.db2.gz SGYVGMPHVDOWDO-LDEOWMTBSA-N 1 0 329.444 3.073 40 30 EGEBRO N#Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015044241 453553240 /nfs/dbraw/zinc/55/32/40/453553240.db2.gz OBHMURDEUULUQT-UHFFFAOYSA-N 1 0 335.407 3.115 40 30 EGEBRO C=CCN1C(=O)CCC[C@]12CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096050009 454272608 /nfs/dbraw/zinc/27/26/08/454272608.db2.gz OCXZRAOIDNHWTB-HXUWFJFHSA-N 1 0 328.456 3.228 40 30 EGEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc3ncccc3c1)C2 ZINC000096071447 454277991 /nfs/dbraw/zinc/27/79/91/454277991.db2.gz CKWNJAFSXQCNMY-NRFANRHFSA-N 1 0 335.451 3.491 40 30 EGEBRO C=CCc1cc(OC)ccc1OC[C@@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000004263711 210155947 /nfs/dbraw/zinc/15/59/47/210155947.db2.gz UQCLISNAFXATMP-BQFCYCMXSA-N 1 0 333.472 3.141 40 30 EGEBRO CC1=C(Br)CN(CCC(=O)Nc2ccccc2C#N)CC1 ZINC000281170468 201325329 /nfs/dbraw/zinc/32/53/29/201325329.db2.gz QGWHNMSHORTDOD-UHFFFAOYSA-N 1 0 348.244 3.261 40 30 EGEBRO C#CCOc1ccccc1C[NH+]1CCC(O)(c2ccc(C)cc2)CC1 ZINC000012344676 211353311 /nfs/dbraw/zinc/35/33/11/211353311.db2.gz KLXDWDFBECKBMS-UHFFFAOYSA-N 1 0 335.447 3.491 40 30 EGEBRO CCCCCC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccc1 ZINC000002009180 452683591 /nfs/dbraw/zinc/68/35/91/452683591.db2.gz HVEHNJGVGBWQOO-NRFANRHFSA-N 1 0 343.467 3.095 40 30 EGEBRO CN(C)c1cc[n+](CC(=O)Nc2ccccc2-c2ccccc2)cc1 ZINC000004129540 452794715 /nfs/dbraw/zinc/79/47/15/452794715.db2.gz AOVATKXAKYJMFF-UHFFFAOYSA-O 1 0 332.427 3.346 40 30 EGEBRO CCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000013509765 453467201 /nfs/dbraw/zinc/46/72/01/453467201.db2.gz ISTLFIQBNBWVQL-IXIUHKBRSA-N 1 0 328.456 3.278 40 30 EGEBRO C[C@H](CC#N)N(C)C(=O)Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000086283763 454046820 /nfs/dbraw/zinc/04/68/20/454046820.db2.gz OKLAKQAFAGRKAN-MRXNPFEDSA-N 1 0 328.460 3.481 40 30 EGEBRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)CCc1ccsc1 ZINC000047011068 454318170 /nfs/dbraw/zinc/31/81/70/454318170.db2.gz FJXFFPVRYAXEKS-UHFFFAOYSA-N 1 0 341.480 3.143 40 30 EGEBRO C=C(C)CN(C)C(=O)NCc1ccc(C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000096496815 518590063 /nfs/dbraw/zinc/59/00/63/518590063.db2.gz KPOYTSUONUNJDZ-IRXDYDNUSA-N 1 0 345.487 3.013 40 30 EGEBRO COc1ccc(NC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)cc1 ZINC000028114332 202165852 /nfs/dbraw/zinc/16/58/52/202165852.db2.gz XODXAQLECXGFGK-UHFFFAOYSA-O 1 0 347.394 3.118 40 30 EGEBRO O=[N+]([O-])c1ccc(NCC[NH2+]CC#Cc2ccccc2)c(Cl)c1 ZINC000016451163 453607269 /nfs/dbraw/zinc/60/72/69/453607269.db2.gz KREPRPUXPIDYEC-UHFFFAOYSA-N 1 0 329.787 3.301 40 30 EGEBRO Cc1c2ccccc2oc1[C@H](C)[NH2+]CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000183570502 455307774 /nfs/dbraw/zinc/30/77/74/455307774.db2.gz FWHPMGGRBVQGLZ-DJJJIMSYSA-N 1 0 325.412 3.200 40 30 EGEBRO N#Cc1cccc(C[NH+]2CCC3(CC(Nc4ncccn4)C3)CC2)c1 ZINC000108527593 204265687 /nfs/dbraw/zinc/26/56/87/204265687.db2.gz UNPBCTNVBVNTJB-UHFFFAOYSA-N 1 0 333.439 3.205 40 30 EGEBRO C=CCc1cc(OC)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000006001485 452915877 /nfs/dbraw/zinc/91/58/77/452915877.db2.gz FNLNXWNQBHTRON-SFHVURJKSA-N 1 0 333.472 3.428 40 30 EGEBRO C[C@@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCCC3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000006442209 452944895 /nfs/dbraw/zinc/94/48/95/452944895.db2.gz VGFYHNWVCSUSBB-KVPLUYHFSA-N 1 0 342.439 3.413 40 30 EGEBRO C=CC[NH2+]Cc1cc(Br)cc(Br)c1OC ZINC000008469478 453205370 /nfs/dbraw/zinc/20/53/70/453205370.db2.gz VPIINIXTRVAUHC-UHFFFAOYSA-N 1 0 335.039 3.496 40 30 EGEBRO CC1(C)[C@@]2(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC[C@]1(C)/C(=N/O)C2 ZINC000013513581 453467119 /nfs/dbraw/zinc/46/71/19/453467119.db2.gz NWZQLOQRFLXCRT-GGNVCHBXSA-N 1 0 349.519 3.458 40 30 EGEBRO N#Cc1cnc(Nc2cccc(C[NH+]3CCC(O)CC3)c2)c(Cl)c1 ZINC000079353940 454402365 /nfs/dbraw/zinc/40/23/65/454402365.db2.gz ZRRPSWVVDVNMQS-UHFFFAOYSA-N 1 0 342.830 3.307 40 30 EGEBRO Cc1ccc(S(=O)(=O)OC[C@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000079436757 454414981 /nfs/dbraw/zinc/41/49/81/454414981.db2.gz RVGMIUZKANUVAH-GOSISDBHSA-N 1 0 345.464 3.365 40 30 EGEBRO N#Cc1cccc(C[N@H+]2CC[C@]3(CCC[C@H]3C(=O)N3CCCC3)C2)c1 ZINC000247634205 455631460 /nfs/dbraw/zinc/63/14/60/455631460.db2.gz CMUWENPYCUBDHO-PZJWPPBQSA-N 1 0 337.467 3.173 40 30 EGEBRO COc1ccc(C[N@@H+]2CC[C@H](c3nc4cc(C#N)ccc4[nH]3)C2)cc1 ZINC000035446825 213029075 /nfs/dbraw/zinc/02/90/75/213029075.db2.gz XSOHRMCNVGAZCP-INIZCTEOSA-N 1 0 332.407 3.433 40 30 biogenic,in-vitro EGEBRO COc1cccc([C@]2(O)CC[C@@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@@H]32)c1 ZINC000013568924 453473204 /nfs/dbraw/zinc/47/32/04/453473204.db2.gz KMCCQEQBARDROD-BVYCBKJFSA-N 1 0 348.446 3.296 40 30 EGEBRO C[C@@H](CN1c2ccccc2[S@](=O)c2ccc(C#N)cc21)C[NH+](C)C ZINC000065739494 454616471 /nfs/dbraw/zinc/61/64/71/454616471.db2.gz KCPHNCFJFKSBMD-JBEBIEQOSA-N 1 0 339.464 3.374 40 30 in-vitro EGEBRO C[NH+]=C(NC[C@H]1CC=CCC1)N(C)Cc1csc([C@@H](C)OC)n1 ZINC000156300696 455102707 /nfs/dbraw/zinc/10/27/07/455102707.db2.gz QTDXFPZUEJCWNM-KGLIPLIRSA-N 1 0 336.505 3.214 40 30 EGEBRO C[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000249269391 455747059 /nfs/dbraw/zinc/74/70/59/455747059.db2.gz JYKGSHPXKRJRNN-XJKSGUPXSA-N 1 0 337.383 3.109 40 30 EGEBRO Cc1cc(/C=[NH+]/OCc2ccccc2C#N)ccc1N1CCOCC1 ZINC000408597348 457583560 /nfs/dbraw/zinc/58/35/60/457583560.db2.gz YLLMUAWTGNTYFD-HYARGMPZSA-N 1 0 335.407 3.254 40 30 EGEBRO N#Cc1ccccc1N1CCC[N@@H+](CCC(=O)Nc2ccccc2)CC1 ZINC000052801290 214147670 /nfs/dbraw/zinc/14/76/70/214147670.db2.gz CJMWZGWPNHVMKT-UHFFFAOYSA-N 1 0 348.450 3.099 40 30 EGEBRO Cc1nn(-c2ccccc2)c2nc3c(cc12)cc(C#N)c1cccc[n+]13 ZINC000003194031 282242744 /nfs/dbraw/zinc/24/27/44/282242744.db2.gz ZUNLSTLZRQQIDF-UHFFFAOYSA-N 1 0 336.378 3.493 40 30 EGEBRO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)O[C@@H](O)c2cc(C#N)ccc21 ZINC000034433136 289119143 /nfs/dbraw/zinc/11/91/43/289119143.db2.gz LJPQJFHBFOOIHE-WOJBJXKFSA-N 1 0 340.398 3.304 40 30 in-vitro EGEBRO O=C(C[n+]1cccc(Br)c1)c1ccc2c(c1)CCCC2 ZINC000001669549 452671574 /nfs/dbraw/zinc/67/15/74/452671574.db2.gz RHHURLFQPCPLPP-UHFFFAOYSA-N 1 0 331.233 3.498 40 30 EGEBRO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000100965311 454468560 /nfs/dbraw/zinc/46/85/60/454468560.db2.gz JJFZNGPATRNWJU-SBHYWHNNSA-N 1 0 334.847 3.252 40 30 EGEBRO C=CCOc1cccc(NC(=S)NCCC[NH+]2CCCCC2)c1 ZINC000225411100 456080869 /nfs/dbraw/zinc/08/08/69/456080869.db2.gz FRBHDVJPOSJAMA-UHFFFAOYSA-N 1 0 333.501 3.414 40 30 EGEBRO Cc1ncsc1C[N@H+](C)C[C@H]1CCN(c2ccc(F)cc2C#N)C1 ZINC000225603379 456097785 /nfs/dbraw/zinc/09/77/85/456097785.db2.gz GPPXODPCJHRTLI-CQSZACIVSA-N 1 0 344.459 3.421 40 30 EGEBRO N#Cc1cccc(CN2CCO[C@@]3(CCCC[C@H]3[NH+]3CCCC3)C2)c1 ZINC000306143169 456566566 /nfs/dbraw/zinc/56/65/66/456566566.db2.gz XUYPUQCZOKZNEQ-RTWAWAEBSA-N 1 0 339.483 3.168 40 30 EGEBRO CC[NH+](CC)CCNC(=O)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000034240565 520681995 /nfs/dbraw/zinc/68/19/95/520681995.db2.gz JIIOQUBMHDSXOQ-JCMHNJIXSA-N 1 0 339.439 3.214 40 30 EGEBRO C/N=C1\S/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)N1C ZINC000013207295 275734616 /nfs/dbraw/zinc/73/46/16/275734616.db2.gz IAOYRUQXHIFXFE-RUCSPORFSA-N 1 0 326.425 3.021 40 30 EGEBRO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCCCCC1 ZINC000004028422 452789898 /nfs/dbraw/zinc/78/98/98/452789898.db2.gz ZSUPEDHHNCWLCU-ZPMOIGASSA-N 1 0 347.499 3.389 40 30 biogenic EGEBRO C[C@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCCC3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000006482275 452946393 /nfs/dbraw/zinc/94/63/93/452946393.db2.gz VGFYHNWVCSUSBB-ONCXSQPRSA-N 1 0 342.439 3.413 40 30 EGEBRO COc1cccc([C@@]2(O)CC[C@@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@@H]32)c1 ZINC000013568923 453472374 /nfs/dbraw/zinc/47/23/74/453472374.db2.gz KMCCQEQBARDROD-COPCDDAFSA-N 1 0 348.446 3.296 40 30 EGEBRO C[C@@H](c1ccc(F)cc1)[N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000025302267 453764278 /nfs/dbraw/zinc/76/42/78/453764278.db2.gz GXQSMQDVIZMXGE-KBXCAEBGSA-N 1 0 328.387 3.130 40 30 EGEBRO C[N@H+](Cc1ccco1)Cc1ccccc1CNc1nccnc1C#N ZINC000096429598 454341258 /nfs/dbraw/zinc/34/12/58/454341258.db2.gz VFYUADCNKWMNKZ-UHFFFAOYSA-N 1 0 333.395 3.185 40 30 EGEBRO Cc1nc(CCNC(NCc2ccccc2)=[NH+]CC2CC2)cs1 ZINC000080521607 454593916 /nfs/dbraw/zinc/59/39/16/454593916.db2.gz GVOQGAOVAWLRMC-UHFFFAOYSA-N 1 0 328.485 3.139 40 30 EGEBRO C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C1=O ZINC000409049822 457592032 /nfs/dbraw/zinc/59/20/32/457592032.db2.gz XTTHTHMBNGDLOE-LFIBNONCSA-N 1 0 337.404 3.159 40 30 EGEBRO C#CCNC(=O)[C@@H]1Cc2cn(CC=C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171875 518283568 /nfs/dbraw/zinc/28/35/68/518283568.db2.gz HQENCHSGLICHFN-OALUTQOASA-N 1 0 349.478 3.178 40 30 biogenic,in-vitro EGEBRO CCN1CC[NH+](C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000022872256 521686582 /nfs/dbraw/zinc/68/65/82/521686582.db2.gz MHXZIESENXBTBB-BBWFWOEESA-N 1 0 328.566 3.154 40 30 EGEBRO C=C1[C@@H]2CC[C@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C[N@H+](CCO)C5)[C@H]3C2)[C@H]1O ZINC000004726501 210261579 /nfs/dbraw/zinc/26/15/79/210261579.db2.gz KNYGXNFGZONVKK-ZBWDDEHUSA-N 1 0 345.527 3.214 40 30 EGEBRO O=C(C[n+]1ccccc1Br)c1ccc2c(c1)CCCC2 ZINC000001669550 209778840 /nfs/dbraw/zinc/77/88/40/209778840.db2.gz MTBKUVMOSSYHRU-UHFFFAOYSA-N 1 0 331.233 3.498 40 30 EGEBRO N#Cc1cccc(CN2CCO[C@]3(CCCC[C@@H]3[NH+]3CCCC3)C2)c1 ZINC000306143167 257925086 /nfs/dbraw/zinc/92/50/86/257925086.db2.gz XUYPUQCZOKZNEQ-LEWJYISDSA-N 1 0 339.483 3.168 40 30 EGEBRO CCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290246 258049639 /nfs/dbraw/zinc/04/96/39/258049639.db2.gz YPXYMOSBZGQIMQ-MDZRGWNJSA-N 1 0 326.501 3.247 40 30 EGEBRO Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)c2cc3c(cc2[nH+]1)OCO3 ZINC000017127091 453629809 /nfs/dbraw/zinc/62/98/09/453629809.db2.gz IEKHHPHABYSIRE-IDUWFGFVSA-N 1 0 340.295 3.219 40 30 EGEBRO C[C@@H]([NH3+])Cc1cc2c(c(C#N)c1)N(CCCOCc1ccccc1)CC2 ZINC000034021631 453918379 /nfs/dbraw/zinc/91/83/79/453918379.db2.gz XYFDLYCEXANTHE-QGZVFWFLSA-N 1 0 349.478 3.417 40 30 biogenic EGEBRO C[C@H]([NH2+]CC(=O)Nc1cccc(C#N)c1)c1ccc(-n2cccn2)cc1 ZINC000096492176 454369993 /nfs/dbraw/zinc/36/99/93/454369993.db2.gz QYJSRJLSRLSYLP-HNNXBMFYSA-N 1 0 345.406 3.033 40 30 EGEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(N)cc3s2)c1C#N ZINC000408749329 257889410 /nfs/dbraw/zinc/88/94/10/257889410.db2.gz FVAABNPVKLDHFA-UHFFFAOYSA-N 1 0 341.465 3.324 40 30 EGEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(Cl)cc1Cl ZINC000001590145 452670176 /nfs/dbraw/zinc/67/01/76/452670176.db2.gz JVWIODXMDBGIHQ-SOFGYWHQSA-N 1 0 329.271 3.315 40 30 EGEBRO N#Cc1cc(C[NH2+][C@H](CO)c2cccc(Br)c2)ccc1F ZINC000183912505 323634183 /nfs/dbraw/zinc/63/41/83/323634183.db2.gz CNPPDVHNYGGYIG-MRXNPFEDSA-N 1 0 349.203 3.283 40 30 EGEBRO CC(C)c1nc(NN=Cc2cccc([N+](=O)[O-])c2)cc(N(C)C)n1 ZINC000005849756 452905527 /nfs/dbraw/zinc/90/55/27/452905527.db2.gz HBPRKGNUDTZROB-LICLKQGHSA-N 1 0 328.376 3.020 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@H]2CC[C@@H](SCC)C2)CC1 ZINC000096462918 454360547 /nfs/dbraw/zinc/36/05/47/454360547.db2.gz QISPKAQQRGWRDI-DLBZAZTESA-N 1 0 339.549 3.343 40 30 EGEBRO COc1cc(N[C@@H]2CCC[N@@H+]([C@@H]3CC[C@@H](C#N)C3)C2)cc(OC)c1 ZINC000332360528 457355879 /nfs/dbraw/zinc/35/58/79/457355879.db2.gz UXHNQNAJGZMBJB-BFYDXBDKSA-N 1 0 329.444 3.272 40 30 EGEBRO CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]Cc2cccc(C#N)c2)CC1 ZINC000100809323 219107124 /nfs/dbraw/zinc/10/71/24/219107124.db2.gz XBDOKNWCBLNDLW-CALCHBBNSA-N 1 0 329.444 3.484 40 30 EGEBRO COc1ccc2oc(=O)c(C(=O)C[n+]3ccc4ccccc4c3)cc2c1 ZINC000004853053 210300265 /nfs/dbraw/zinc/30/02/65/210300265.db2.gz KTIFKYBTMGTWBF-UHFFFAOYSA-N 1 0 346.362 3.125 40 30 EGEBRO C[C@@H](CN1c2ccccc2[S@@](=O)c2ccc(C#N)cc21)C[NH+](C)C ZINC000065739489 132810691 /nfs/dbraw/zinc/81/06/91/132810691.db2.gz KCPHNCFJFKSBMD-SHACYNPGSA-N 1 0 339.464 3.374 40 30 in-vitro EGEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096050010 454272914 /nfs/dbraw/zinc/27/29/14/454272914.db2.gz OCXZRAOIDNHWTB-FQEVSTJZSA-N 1 0 328.456 3.228 40 30 EGEBRO N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@H+](Cc4cccs4)C3)C2)c1 ZINC000096218893 454307361 /nfs/dbraw/zinc/30/73/61/454307361.db2.gz YFDZYOXDQRGQLV-MJGOQNOKSA-N 1 0 339.464 3.465 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)c2c(F)cccc2OC)CC1 ZINC000096439932 454349432 /nfs/dbraw/zinc/34/94/32/454349432.db2.gz XBZMBUBNFVFHCT-AWEZNQCLSA-N 1 0 349.450 3.235 40 30 EGEBRO C[C@@H]([NH2+]CC(=O)Nc1cccc(C#N)c1)c1ccc(-n2cccn2)cc1 ZINC000096492177 454370069 /nfs/dbraw/zinc/37/00/69/454370069.db2.gz QYJSRJLSRLSYLP-OAHLLOKOSA-N 1 0 345.406 3.033 40 30 EGEBRO C=C(C)CN1CCC([NH2+]C2CCC(c3nc(CC)no3)CC2)CC1 ZINC000183801485 455329105 /nfs/dbraw/zinc/32/91/05/455329105.db2.gz LBZSHMVRNDQMPA-UHFFFAOYSA-N 1 0 332.492 3.288 40 30 EGEBRO C[C@@H]([NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197439 214364799 /nfs/dbraw/zinc/36/47/99/214364799.db2.gz TVGHPVMUCWZIMV-QWHCGFSZSA-N 1 0 338.367 3.144 40 30 EGEBRO CCC[NH+]1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000012629208 273614161 /nfs/dbraw/zinc/61/41/61/273614161.db2.gz PPSOLDSQUKHSPT-UHFFFAOYSA-N 1 0 333.439 3.200 40 30 EGEBRO CC1=CC(=C2C(=O)c3ccccc3C2=O)C=CN1CC[NH+]1CCCC1 ZINC000001617351 452670566 /nfs/dbraw/zinc/67/05/66/452670566.db2.gz JSYYQGHJOVQMFE-UHFFFAOYSA-N 1 0 334.419 3.191 40 30 EGEBRO C[NH+](C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(C[NH+](C)C)c1[O-] ZINC000016958803 453624291 /nfs/dbraw/zinc/62/42/91/453624291.db2.gz CCNAPNBLWBUEDH-ZHACJKMWSA-N 1 0 338.451 3.412 40 30 EGEBRO Cc1ccc(S(=O)(=O)OCC[n+]2c(C)ccc3ccccc32)cc1 ZINC000027987909 453821724 /nfs/dbraw/zinc/82/17/24/453821724.db2.gz JDWHKKMNRBPEGB-UHFFFAOYSA-N 1 0 342.440 3.150 40 30 EGEBRO C[NH+](C)Cc1cc(C(=O)/C=C\c2ccccc2)cc(C[NH+](C)C)c1[O-] ZINC000031870591 453856391 /nfs/dbraw/zinc/85/63/91/453856391.db2.gz CCNAPNBLWBUEDH-KHPPLWFESA-N 1 0 338.451 3.412 40 30 EGEBRO N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@H+](Cc4cccs4)C3)C2)c1 ZINC000096218888 454306740 /nfs/dbraw/zinc/30/67/40/454306740.db2.gz YFDZYOXDQRGQLV-IEBWSBKVSA-N 1 0 339.464 3.465 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1 ZINC000097095534 454405559 /nfs/dbraw/zinc/40/55/59/454405559.db2.gz PIIGDPXXWMGJHP-UHFFFAOYSA-N 1 0 337.807 3.019 40 30 EGEBRO Cc1c2ccccc2oc1[C@H](C)[NH2+]CC(=O)N[C@](C)(C#N)C1CC1 ZINC000183570539 455307471 /nfs/dbraw/zinc/30/74/71/455307471.db2.gz FWHPMGGRBVQGLZ-ORAYPTAESA-N 1 0 325.412 3.200 40 30 EGEBRO C[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000249269390 455747141 /nfs/dbraw/zinc/74/71/41/455747141.db2.gz JYKGSHPXKRJRNN-CZUORRHYSA-N 1 0 337.383 3.109 40 30 EGEBRO Cc1oc(C#N)cc1C(=O)N[C@@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000253433277 455848441 /nfs/dbraw/zinc/84/84/41/455848441.db2.gz VAMYSVWZLGKCTF-YOEHRIQHSA-N 1 0 337.423 3.100 40 30 EGEBRO N#Cc1cccc(C#N)c1N1CCC([NH2+]CCOc2ccccc2)CC1 ZINC000225512435 456088594 /nfs/dbraw/zinc/08/85/94/456088594.db2.gz BGVRXMHCLZCQIJ-UHFFFAOYSA-N 1 0 346.434 3.067 40 30 EGEBRO C=CC[NH+]1CCC(NC(=O)c2ccc(-c3ccco3)nc2C)CC1 ZINC000171716735 526448492 /nfs/dbraw/zinc/44/84/92/526448492.db2.gz XLDYSEWGEALBJC-UHFFFAOYSA-N 1 0 325.412 3.030 40 30 EGEBRO Cn1cc([C@@H]2CC[N@H+](Cc3cc(C#N)ccc3Br)C2)cn1 ZINC000191792358 239302356 /nfs/dbraw/zinc/30/23/56/239302356.db2.gz PCTKMYTVPKVCJD-CYBMUJFWSA-N 1 0 345.244 3.044 40 30 EGEBRO C=CC[N@@H+]1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055971 454273925 /nfs/dbraw/zinc/27/39/25/454273925.db2.gz DQSQROKNIQYHAM-HKUYNNGSSA-N 1 0 348.512 3.011 40 30 EGEBRO CC[N@H+](C)Cc1cccc(CNc2cc(N)c([N+](=O)[O-])c(C#N)c2)c1 ZINC000283592509 456809722 /nfs/dbraw/zinc/80/97/22/456809722.db2.gz PYAMCBNCZLLNHD-UHFFFAOYSA-N 1 0 339.399 3.112 40 30 EGEBRO CCOC(=O)[C@H](C#N)[C@@]1(Cc2ccccc2)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000004696771 210250581 /nfs/dbraw/zinc/25/05/81/210250581.db2.gz ISTLFIQBNBWVQL-ZTTFOMCMSA-N 1 0 328.456 3.278 40 30 EGEBRO 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 ZINC000004028476 290390906 /nfs/dbraw/zinc/39/09/06/290390906.db2.gz IHANHCGTYJEQAK-PZVKIFLGSA-N 1 0 347.499 3.388 40 30 EGEBRO C=CCn1cc(C[NH+]2CCC(O)(c3ccccc3C)CC2)c(C)n1 ZINC000012188733 453350286 /nfs/dbraw/zinc/35/02/86/453350286.db2.gz MCCWCZOUEAMHMD-UHFFFAOYSA-N 1 0 325.456 3.170 40 30 EGEBRO N#Cc1cccc(C[NH+]2CCC3(C[C@H](Nc4ccccn4)CO3)CC2)c1 ZINC000096221295 283205954 /nfs/dbraw/zinc/20/59/54/283205954.db2.gz HQFACLBZJAQRCZ-IBGZPJMESA-N 1 0 348.450 3.189 40 30 EGEBRO Cc1ccc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1 ZINC000002684663 452714782 /nfs/dbraw/zinc/71/47/82/452714782.db2.gz ZQIYWTWXZGCBHH-UHFFFAOYSA-O 1 0 345.422 3.095 40 30 EGEBRO Brc1cc(/C=[NH+]/Cc2ccccc2)oc1N1CCOCC1 ZINC000059303538 454256546 /nfs/dbraw/zinc/25/65/46/454256546.db2.gz BQMDHEIHQJRWNL-LDADJPATSA-N 1 0 349.228 3.498 40 30 EGEBRO CC[C@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[C@@H]1CCCO1 ZINC000096493482 454370044 /nfs/dbraw/zinc/37/00/44/454370044.db2.gz HUWBNPBSIJZTMR-PMACEKPBSA-N 1 0 327.472 3.070 40 30 EGEBRO N#Cc1cccc(C[NH+]2CCC3(CCCN(CC4CC4)C3=O)CC2)c1 ZINC000108535613 454802232 /nfs/dbraw/zinc/80/22/32/454802232.db2.gz ZCSIEHCYPIUZSV-UHFFFAOYSA-N 1 0 337.467 3.173 40 30 EGEBRO C[C@@H]1C/C(=N/OC(=O)c2ccc(Br)cc2)[C@@H](C)C[N@@H+]1C ZINC000003897065 210087484 /nfs/dbraw/zinc/08/74/84/210087484.db2.gz VECVVFWDMWKASS-RWDYHCEOSA-N 1 0 339.233 3.322 40 30 EGEBRO C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)O[C@H](O)c2cc(C#N)ccc21 ZINC000034433138 212978115 /nfs/dbraw/zinc/97/81/15/212978115.db2.gz LJPQJFHBFOOIHE-PMACEKPBSA-N 1 0 340.398 3.304 40 30 in-vitro EGEBRO CC(=O)Nc1cc[n+]([C@@H](C)C(=O)c2ccc(Br)cc2)cc1 ZINC000004950126 210337701 /nfs/dbraw/zinc/33/77/01/210337701.db2.gz RLJXMBCBFKLFOA-NSHDSACASA-O 1 0 348.220 3.139 40 30 EGEBRO C[C@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCC3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000001608392 300854026 /nfs/dbraw/zinc/85/40/26/300854026.db2.gz KSSSPCFEKYTAQE-RNIPGJKVSA-N 1 0 328.412 3.023 40 30 EGEBRO C[C@@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCC3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000001608393 452670671 /nfs/dbraw/zinc/67/06/71/452670671.db2.gz KSSSPCFEKYTAQE-PBWTXFEYSA-N 1 0 328.412 3.023 40 30 EGEBRO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000025308522 453765245 /nfs/dbraw/zinc/76/52/45/453765245.db2.gz LEYNECFAONOHFO-UYAOXDASSA-N 1 0 340.398 3.274 40 30 EGEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096056889 454273856 /nfs/dbraw/zinc/27/38/56/454273856.db2.gz WSIXJTYGUKJGEB-WOJBJXKFSA-N 1 0 331.456 3.269 40 30 EGEBRO CC(C)CC[NH+]1CCN(C(=O)c2cccc(SCC#N)c2)CC1 ZINC000096456395 454358745 /nfs/dbraw/zinc/35/87/45/454358745.db2.gz LQNLHRGMUZVSJJ-UHFFFAOYSA-N 1 0 331.485 3.106 40 30 EGEBRO N#Cc1ccc(NCc2ccccc2C[NH+]2CCC(O)CC2)c(F)c1 ZINC000096483043 454365362 /nfs/dbraw/zinc/36/53/62/454365362.db2.gz RPKXJHFUXDUODN-UHFFFAOYSA-N 1 0 339.414 3.266 40 30 EGEBRO C#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccccc2)CCCCCC1 ZINC000226071944 456107623 /nfs/dbraw/zinc/10/76/23/456107623.db2.gz RDDBJXYQTZDHEA-HXUWFJFHSA-N 1 0 330.492 3.367 40 30 EGEBRO CN(C(=[NH2+])NCc1nc2c(s1)C[C@H](c1ccccc1)CC2)C1CC1 ZINC000252482900 523769115 /nfs/dbraw/zinc/76/91/15/523769115.db2.gz DPYPKAJQBJSOLY-CQSZACIVSA-N 1 0 340.496 3.325 40 30 EGEBRO COc1ccccc1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000006849259 524604232 /nfs/dbraw/zinc/60/42/32/524604232.db2.gz SJQITGDMHMJMJU-UHFFFAOYSA-O 1 0 348.426 3.036 40 30 EGEBRO C#CCOc1cccc(C[N@H+]2C[C@H]3ON=C(c4ccc(C)cc4)[C@@H]3C2)c1 ZINC000072343272 216159872 /nfs/dbraw/zinc/15/98/72/216159872.db2.gz MYEGPJTXVIVWPW-NHCUHLMSSA-N 1 0 346.430 3.242 40 30 EGEBRO C=CCn1c(C)c(C[N@@H+]2CCc3nc(C)[nH]c(=O)c3C2)c2ccccc21 ZINC000072389562 216189375 /nfs/dbraw/zinc/18/93/75/216189375.db2.gz HHSIPESRRFBOEP-UHFFFAOYSA-N 1 0 348.450 3.086 40 30 EGEBRO CC(=O)Nc1cc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)cc1 ZINC000004950127 210337986 /nfs/dbraw/zinc/33/79/86/210337986.db2.gz RLJXMBCBFKLFOA-LLVKDONJSA-O 1 0 348.220 3.139 40 30 EGEBRO C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)O[C@@H](O)c2cc(C#N)ccc21 ZINC000034433133 453918829 /nfs/dbraw/zinc/91/88/29/453918829.db2.gz LJPQJFHBFOOIHE-UXHICEINSA-N 1 0 340.398 3.304 40 30 in-vitro EGEBRO Cc1c(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc(C#N)n1C ZINC000096489521 454368348 /nfs/dbraw/zinc/36/83/48/454368348.db2.gz GSRYPSJGOQQJAQ-MRXNPFEDSA-N 1 0 336.439 3.056 40 30 EGEBRO CCS[C@@H]1CCC[C@@H](NC(NCCc2c(C)noc2C)=[NH+]C)C1 ZINC000097227541 454426008 /nfs/dbraw/zinc/42/60/08/454426008.db2.gz FPMJKXGGJZJTFI-HUUCEWRRSA-N 1 0 338.521 3.063 40 30 EGEBRO CCN1CC[NH+](C[C@@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000022872262 521686281 /nfs/dbraw/zinc/68/62/81/521686281.db2.gz MHXZIESENXBTBB-YESZJQIVSA-N 1 0 328.566 3.154 40 30 EGEBRO O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(OC(F)F)cc1 ZINC000003301976 210001951 /nfs/dbraw/zinc/00/19/51/210001951.db2.gz HMRFBHXYNXRXIW-UHFFFAOYSA-O 1 0 329.326 3.367 40 30 EGEBRO C=CCOC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1 ZINC000001608971 209765905 /nfs/dbraw/zinc/76/59/05/209765905.db2.gz ADPISLYRPJFQFP-UHFFFAOYSA-N 1 0 339.435 3.238 40 30 EGEBRO C=CCn1cc(C[N@@H+]2CCC[C@@](O)(c3ccc(F)cc3)CC2)c(C)n1 ZINC000012188832 211315414 /nfs/dbraw/zinc/31/54/14/211315414.db2.gz RMSZSBTXNZGFNP-FQEVSTJZSA-N 1 0 343.446 3.390 40 30 EGEBRO Cc1oc(C#N)cc1C(=O)N1c2ccc(C)cc2[C@H]2C[N@H+](C)CC[C@H]21 ZINC000252483220 279271822 /nfs/dbraw/zinc/27/18/22/279271822.db2.gz DXNYIEKPUQWIBQ-IEBWSBKVSA-N 1 0 335.407 3.216 40 30 EGEBRO CC(C)OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000001821364 452679443 /nfs/dbraw/zinc/67/94/43/452679443.db2.gz IOGAHPAXONVGAW-FRQCXROJSA-N 1 0 326.501 3.246 40 30 EGEBRO C=CCc1cc(OC)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000006001530 452915361 /nfs/dbraw/zinc/91/53/61/452915361.db2.gz FNLNXWNQBHTRON-GOSISDBHSA-N 1 0 333.472 3.428 40 30 EGEBRO COc1cccc([C@@]2(O)CC[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@@H]32)c1 ZINC000013568921 453472648 /nfs/dbraw/zinc/47/26/48/453472648.db2.gz LAKGZRJWGZDTEI-NYVOZVTQSA-N 1 0 348.446 3.296 40 30 EGEBRO COc1cc(C#N)ccc1OCC[N@@H+]1CCC[C@H]1c1cccn1C ZINC000096419551 454335936 /nfs/dbraw/zinc/33/59/36/454335936.db2.gz IJKMPHNQLHXNLG-KRWDZBQOSA-N 1 0 325.412 3.121 40 30 EGEBRO COc1cccc([C@@H](C)[NH+]2CCN(c3cc(C#N)cc(C)n3)CC2)c1 ZINC000587872966 459895307 /nfs/dbraw/zinc/89/53/07/459895307.db2.gz OMNBNRYDYZDDJU-MRXNPFEDSA-N 1 0 336.439 3.154 40 30 EGEBRO C[NH+](C)CCO/N=C(\c1ccc(Br)cc1)c1cccnc1 ZINC000001951888 521792428 /nfs/dbraw/zinc/79/24/28/521792428.db2.gz IGOFEQMFUSBFNM-KNTRCKAVSA-N 1 0 348.244 3.175 40 30 EGEBRO O=C(C[n+]1ccnc2ccccc21)c1ccc(Br)cc1 ZINC000001664830 209777971 /nfs/dbraw/zinc/77/79/71/209777971.db2.gz VPQKJZXTWFTPGM-UHFFFAOYSA-N 1 0 328.189 3.168 40 30 EGEBRO C[C@@H](c1ccc(F)cc1)[N@H+](C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000040013636 213249585 /nfs/dbraw/zinc/24/95/85/213249585.db2.gz GXQSMQDVIZMXGE-KSSFIOAISA-N 1 0 328.387 3.130 40 30 EGEBRO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(C#N)c3)cc2C)CC1 ZINC000021759542 212247470 /nfs/dbraw/zinc/24/74/70/212247470.db2.gz RJHDKIXHGIDCLA-UHFFFAOYSA-N 1 0 348.450 3.261 40 30 EGEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 ZINC000008299991 453187947 /nfs/dbraw/zinc/18/79/47/453187947.db2.gz OOHPTNLYNSKWCG-DUVNUKRYSA-N 1 0 338.373 3.332 40 30 biogenic,in-vitro EGEBRO C[C@@H](CC#N)N(C)C(=O)Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000086283762 454046661 /nfs/dbraw/zinc/04/66/61/454046661.db2.gz OKLAKQAFAGRKAN-INIZCTEOSA-N 1 0 328.460 3.481 40 30 EGEBRO Cc1cc(NC[C@@H](C2CC2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000078542606 454273588 /nfs/dbraw/zinc/27/35/88/454273588.db2.gz OZBLQXMZGRLRSM-SFHVURJKSA-N 1 0 333.439 3.420 40 30 EGEBRO C[C@@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)C1CCOCC1 ZINC000096477413 454362727 /nfs/dbraw/zinc/36/27/27/454362727.db2.gz KBTIGMFQWMSQNV-RHSMWYFYSA-N 1 0 331.435 3.071 40 30 EGEBRO CC[NH+]=C(NCc1sc(C)nc1C)NCc1ccccc1COC ZINC000097227631 454426399 /nfs/dbraw/zinc/42/63/99/454426399.db2.gz JDHLMFCIIBIBBM-UHFFFAOYSA-N 1 0 346.500 3.162 40 30 EGEBRO C[C@H]1CCC[N@H+](CCCNC(=S)Nc2ccc(CC#N)cc2)C1 ZINC000225736178 524087235 /nfs/dbraw/zinc/08/72/35/524087235.db2.gz QLGYCFXHDCSUEK-HNNXBMFYSA-N 1 0 330.501 3.161 40 30 EGEBRO N#Cc1ccc(C(=O)NCC2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000023128068 212352693 /nfs/dbraw/zinc/35/26/93/212352693.db2.gz DYLINOWEUSMJMI-UHFFFAOYSA-N 1 0 339.464 3.262 40 30 EGEBRO N#Cc1cccnc1N1CCCN(c2cc[nH+]c3cc(F)ccc32)CC1 ZINC000079096590 274928562 /nfs/dbraw/zinc/92/85/62/274928562.db2.gz DWWRGWSIINGALO-UHFFFAOYSA-N 1 0 347.397 3.357 40 30 EGEBRO CCCCCC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccc1 ZINC000001702255 452675506 /nfs/dbraw/zinc/67/55/06/452675506.db2.gz HVEHNJGVGBWQOO-OAQYLSRUSA-N 1 0 343.467 3.095 40 30 EGEBRO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccccc1OC(F)F ZINC000003219188 452748775 /nfs/dbraw/zinc/74/87/75/452748775.db2.gz LGJCGYSGLCRJDY-UHFFFAOYSA-N 1 0 331.342 3.259 40 30 EGEBRO CN(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)c1cc(C#N)cs1 ZINC000084116326 453970514 /nfs/dbraw/zinc/97/05/14/453970514.db2.gz XLTFLMCXRPMORA-INIZCTEOSA-N 1 0 339.464 3.214 40 30 EGEBRO C=CCn1nc(C)c(CCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000072242976 454279069 /nfs/dbraw/zinc/27/90/69/454279069.db2.gz IEBOGTHRWCDHOW-UHFFFAOYSA-N 1 0 346.519 3.044 40 30 EGEBRO C[C@@H]([NH2+]CCOc1ccccc1C#N)c1ccc2c(c1)CCC(=O)N2 ZINC000096491057 454368992 /nfs/dbraw/zinc/36/89/92/454368992.db2.gz WWNVGVZZDXIMRT-CQSZACIVSA-N 1 0 335.407 3.173 40 30 EGEBRO CC[C@@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[C@H]1CCCO1 ZINC000096493488 454369550 /nfs/dbraw/zinc/36/95/50/454369550.db2.gz HUWBNPBSIJZTMR-WOJBJXKFSA-N 1 0 327.472 3.070 40 30 EGEBRO Cc1c2ccccc2oc1[C@@H](C)[NH2+]CC(=O)N[C@](C)(C#N)C1CC1 ZINC000183570522 455307615 /nfs/dbraw/zinc/30/76/15/455307615.db2.gz FWHPMGGRBVQGLZ-BFUOFWGJSA-N 1 0 325.412 3.200 40 30 EGEBRO C[C@H](c1ccccc1)[N@H+](C)CC(=O)N(CCC#N)Cc1ccco1 ZINC000049581338 526090734 /nfs/dbraw/zinc/09/07/34/526090734.db2.gz IEZQKCRGZXVORB-MRXNPFEDSA-N 1 0 325.412 3.215 40 30 EGEBRO O=[N+]([O-])c1ccc(N2CCCCC2)cc1N=NC1C[NH+]2CCC1CC2 ZINC000066344469 132811343 /nfs/dbraw/zinc/81/13/43/132811343.db2.gz GOTHDHUGQHCOTF-LVZFUZTISA-N 1 0 343.431 3.079 40 30 EGEBRO CC[NH+]1CCN(c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000000353102 452568525 /nfs/dbraw/zinc/56/85/25/452568525.db2.gz YAEGMRYWHJJABI-HMMYKYKNSA-N 1 0 338.411 3.487 40 30 EGEBRO C=CCc1cccc2cc(C(=O)OCCC[NH+](CC)CC)c(=O)oc21 ZINC000001653209 452671756 /nfs/dbraw/zinc/67/17/56/452671756.db2.gz YYJNFFXHYSBCHW-UHFFFAOYSA-N 1 0 343.423 3.410 40 30 EGEBRO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000019878508 453659701 /nfs/dbraw/zinc/65/97/01/453659701.db2.gz ACACPGYGMINGMI-CCULFSDZSA-N 1 0 349.434 3.437 40 30 EGEBRO C=CC[N@@H+]1C[C@@H]2CN(Cc3cccs3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055969 454273901 /nfs/dbraw/zinc/27/39/01/454273901.db2.gz DJTVXFAYJVXGSE-LPHOPBHVSA-N 1 0 348.512 3.011 40 30 EGEBRO Cc1ccc(S(=O)(=O)OC[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000034464829 525623191 /nfs/dbraw/zinc/62/31/91/525623191.db2.gz RBXGJNNTFJVRQU-SFHVURJKSA-N 1 0 345.464 3.222 40 30 EGEBRO COc1cccc([C@]2(O)CC[C@@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@H]32)c1 ZINC000229941508 536915773 /nfs/dbraw/zinc/91/57/73/536915773.db2.gz KMCCQEQBARDROD-STZQEDGTSA-N 1 0 348.446 3.296 40 30 EGEBRO C[C@@H]([NH2+][C@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197441 214365141 /nfs/dbraw/zinc/36/51/41/214365141.db2.gz TVGHPVMUCWZIMV-CHWSQXEVSA-N 1 0 338.367 3.144 40 30 EGEBRO CC(C)CC[NH2+]C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000002707476 209892712 /nfs/dbraw/zinc/89/27/12/209892712.db2.gz DNKQFWCNDZMVHS-INIZCTEOSA-N 1 0 338.451 3.433 40 30 EGEBRO CCN(CC)[P+](N)(c1nc2ccccc2n1CC)N(CC)CC ZINC000006962482 453011440 /nfs/dbraw/zinc/01/14/40/453011440.db2.gz GIDLIMYTXRDZPR-UHFFFAOYSA-N 1 0 336.444 3.086 40 30 EGEBRO Cc1cccc(N2CC[NH+](CCC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000024926627 453751805 /nfs/dbraw/zinc/75/18/05/453751805.db2.gz YNLKDDLLRCWVSO-UHFFFAOYSA-N 1 0 348.450 3.018 40 30 EGEBRO C[NH+]=C(NCc1c(C)noc1C)NCc1ccccc1OC(C)(C)C ZINC000095406716 454205397 /nfs/dbraw/zinc/20/53/97/454205397.db2.gz WTYBLUMWAFHDMP-UHFFFAOYSA-N 1 0 344.459 3.334 40 30 EGEBRO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)Nc1cccc(OC)c1)C2 ZINC000096214796 454305499 /nfs/dbraw/zinc/30/54/99/454305499.db2.gz BHZLWAUEAVBSHW-IBGZPJMESA-N 1 0 329.444 3.344 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[C@@H](SCC)C2)CC1 ZINC000096462921 454360672 /nfs/dbraw/zinc/36/06/72/454360672.db2.gz QISPKAQQRGWRDI-IAGOWNOFSA-N 1 0 339.549 3.343 40 30 EGEBRO C#CC[NH+]1CCC(C(=O)N[C@@H](C)c2ccc(-c3cccnc3)cc2)CC1 ZINC000081000569 454668039 /nfs/dbraw/zinc/66/80/39/454668039.db2.gz NPVCWVCIENSGHL-KRWDZBQOSA-N 1 0 347.462 3.271 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)CC2(c3ccccc3)CC2)CC1 ZINC000188565722 456085687 /nfs/dbraw/zinc/08/56/87/456085687.db2.gz WUUQEYTXBZPAKC-UHFFFAOYSA-N 1 0 341.499 3.400 40 30 EGEBRO Cc1nc(C)c(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)o1 ZINC000329989172 456970973 /nfs/dbraw/zinc/97/09/73/456970973.db2.gz UWNRMEGJSPZRJE-STQMWFEESA-N 1 0 337.420 3.270 40 30 EGEBRO COc1cccc([C@H](C)[NH+]2CCN(c3cc(C#N)cc(C)n3)CC2)c1 ZINC000587872965 459894909 /nfs/dbraw/zinc/89/49/09/459894909.db2.gz OMNBNRYDYZDDJU-INIZCTEOSA-N 1 0 336.439 3.154 40 30 EGEBRO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)c1ccc(Br)cc1 ZINC000003897066 210087455 /nfs/dbraw/zinc/08/74/55/210087455.db2.gz VECVVFWDMWKASS-WCFDQUBMSA-N 1 0 339.233 3.322 40 30 EGEBRO CNC(NCCCN1c2ccccc2Sc2ccccc21)=[NH+]C ZINC000058405048 132804159 /nfs/dbraw/zinc/80/41/59/132804159.db2.gz HCVWOSJAHJTQFM-UHFFFAOYSA-N 1 0 326.469 3.474 40 30 EGEBRO C[N+]1(C)C/C(=C\c2ccc(O)cc2)C(=O)/C(=C/c2ccc(O)cc2)C1 ZINC000005722828 278573244 /nfs/dbraw/zinc/57/32/44/278573244.db2.gz ACWXHLCWVVUBNY-UHFFFAOYSA-O 1 0 336.411 3.224 40 30 EGEBRO CC(C)OC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002290892 452692120 /nfs/dbraw/zinc/69/21/20/452692120.db2.gz IOGAHPAXONVGAW-TXPKVOOTSA-N 1 0 326.501 3.246 40 30 EGEBRO COc1ccc([C@H](CNC(=O)c2cccc(C#N)c2)[NH+]2CCCC2)cc1 ZINC000012785052 453404426 /nfs/dbraw/zinc/40/44/26/453404426.db2.gz NAEIAWYXQNGMOA-FQEVSTJZSA-N 1 0 349.434 3.134 40 30 EGEBRO C=CCNC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1ccccc1 ZINC000013101354 453445286 /nfs/dbraw/zinc/44/52/86/453445286.db2.gz HVVNPFNMKZIMKS-UHFFFAOYSA-O 1 0 337.877 3.403 40 30 EGEBRO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000096305966 454318356 /nfs/dbraw/zinc/31/83/56/454318356.db2.gz SCCBWLOJLYFAMK-NHCUHLMSSA-N 1 0 329.484 3.121 40 30 EGEBRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=S)Nc2ccc(CC#N)cc2)C1 ZINC000225728061 456106128 /nfs/dbraw/zinc/10/61/28/456106128.db2.gz LWCGDSFJEXQZPG-HOTGVXAUSA-N 1 0 344.528 3.407 40 30 EGEBRO Cn1ccnc1[C@@H]1CCN(C(=O)N[C@@H]2CCCc3sccc32)C1 ZINC000329886690 456957010 /nfs/dbraw/zinc/95/70/10/456957010.db2.gz WLQJJTXMCGHVPS-TZMCWYRMSA-N 1 0 330.457 3.263 40 30 EGEBRO CC(C)(C)[NH2+]C[C@H](O)COc1cc(Cl)ccc1C1=CC(=O)CC1 ZINC000003623414 518761455 /nfs/dbraw/zinc/76/14/55/518761455.db2.gz QACGCDWSRFDWQO-HNNXBMFYSA-N 1 0 337.847 3.214 40 30 in-man EGEBRO Cc1ccc(-c2c[n+](CC(=O)NC3CCCCC3)c3n2CCC3)cc1 ZINC000006923697 525712434 /nfs/dbraw/zinc/71/24/34/525712434.db2.gz KERARBYLRYGOTK-UHFFFAOYSA-O 1 0 338.475 3.146 40 30 EGEBRO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1)c1cccc([N+](=O)[O-])c1 ZINC000056197437 214364895 /nfs/dbraw/zinc/36/48/95/214364895.db2.gz TVGHPVMUCWZIMV-OLZOCXBDSA-N 1 0 338.367 3.144 40 30 EGEBRO CC(C)[N@H+](C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)[C@@H]2C ZINC000096201208 454303007 /nfs/dbraw/zinc/30/30/07/454303007.db2.gz SVIQJRUIOUKZLX-MRXNPFEDSA-N 1 0 337.471 3.172 40 30 EGEBRO Cc1c(C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)cc(C#N)n1C ZINC000096489519 454368166 /nfs/dbraw/zinc/36/81/66/454368166.db2.gz GSRYPSJGOQQJAQ-INIZCTEOSA-N 1 0 336.439 3.056 40 30 EGEBRO C[C@H](CN1c2ccccc2[S@@](=O)c2ccc(C#N)cc21)C[NH+](C)C ZINC000065739491 454616514 /nfs/dbraw/zinc/61/65/14/454616514.db2.gz KCPHNCFJFKSBMD-BSEYFRJRSA-N 1 0 339.464 3.374 40 30 in-vitro EGEBRO N#Cc1ccc(C(=O)OC[C@H]2CCC[N@H+](Cc3ccccc3)C2)nc1 ZINC000079355816 217214133 /nfs/dbraw/zinc/21/41/33/217214133.db2.gz LPDOLFPNEDJAAL-SFHVURJKSA-N 1 0 335.407 3.022 40 30 EGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4C[C@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000035361021 277812442 /nfs/dbraw/zinc/81/24/42/277812442.db2.gz CNUKCRQWTYDAEH-OXZOJPPVSA-N 1 0 347.499 3.410 40 30 biogenic EGEBRO C[C@@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCCC3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000001608391 452670578 /nfs/dbraw/zinc/67/05/78/452670578.db2.gz VGFYHNWVCSUSBB-QGZVKYPTSA-N 1 0 342.439 3.413 40 30 EGEBRO C[C@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)C1 ZINC000004028569 452791150 /nfs/dbraw/zinc/79/11/50/452791150.db2.gz HCQODXJXLKLAFK-PZVKIFLGSA-N 1 0 347.499 3.245 40 30 EGEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096056890 454273960 /nfs/dbraw/zinc/27/39/60/454273960.db2.gz WSIXJTYGUKJGEB-VQTJNVASSA-N 1 0 331.456 3.269 40 30 EGEBRO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1 ZINC000195530942 455980755 /nfs/dbraw/zinc/98/07/55/455980755.db2.gz QAWYGQLLILAITG-YOEHRIQHSA-N 1 0 346.500 3.089 40 30 EGEBRO Cc1c([C@@H](C)[NH2+]C[C@@H](O)c2ccco2)cnn1-c1ccc(C#N)cc1 ZINC000195553447 455984351 /nfs/dbraw/zinc/98/43/51/455984351.db2.gz JKEJZKBTKWTWTI-FZKQIMNGSA-N 1 0 336.395 3.030 40 30 EGEBRO CN(C)[C@@H](C[NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccccc1 ZINC000022095919 522031551 /nfs/dbraw/zinc/03/15/51/522031551.db2.gz HTDODXNVFUFIKL-NRFANRHFSA-N 1 0 336.483 3.429 40 30 EGEBRO COc1ccc([C@@H](CNC(=O)c2cccc(C#N)c2)[NH+]2CCCC2)cc1 ZINC000012785048 453404700 /nfs/dbraw/zinc/40/47/00/453404700.db2.gz NAEIAWYXQNGMOA-HXUWFJFHSA-N 1 0 349.434 3.134 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)c2c(F)cccc2OC)CC1 ZINC000096439933 454349723 /nfs/dbraw/zinc/34/97/23/454349723.db2.gz XBZMBUBNFVFHCT-CQSZACIVSA-N 1 0 349.450 3.235 40 30 EGEBRO N#CCc1ccc(NC(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)cc1 ZINC000097101260 454405953 /nfs/dbraw/zinc/40/59/53/454405953.db2.gz HJFKUESGPHVFRG-QGZVFWFLSA-N 1 0 326.444 3.092 40 30 EGEBRO C=CC[NH+]1CCC(NC(=O)N2CC[C@H](C(F)(F)F)C(C)(C)C2)CC1 ZINC000188691890 456114603 /nfs/dbraw/zinc/11/46/03/456114603.db2.gz ZWJIQEZVMFXLRZ-AWEZNQCLSA-N 1 0 347.425 3.257 40 30 EGEBRO C=CCc1ccc(OC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)c(OC)c1 ZINC000004173840 519139633 /nfs/dbraw/zinc/13/96/33/519139633.db2.gz BUXZZUGYOMPIKM-NUJGCVRESA-N 1 0 333.472 3.426 40 30 EGEBRO C[C@@H]1CC[C@H]2[C@H](C[N@H+]3CCC[C@H](C)C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000004064895 210111665 /nfs/dbraw/zinc/11/16/65/210111665.db2.gz UVGULDLZIGGMGP-JLYDJJJDSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO C[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(CN2CCCCC2=O)CC1 ZINC000072663954 216289829 /nfs/dbraw/zinc/28/98/29/216289829.db2.gz NBQBYMFZGPLNHB-INIZCTEOSA-N 1 0 325.456 3.344 40 30 EGEBRO C[C@@H]1CCC[N@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)C1 ZINC000105366562 296391298 /nfs/dbraw/zinc/39/12/98/296391298.db2.gz HCQODXJXLKLAFK-CYSZZNTHSA-N 1 0 347.499 3.245 40 30 biogenic EGEBRO C[C@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCCC3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000001608390 452670042 /nfs/dbraw/zinc/67/00/42/452670042.db2.gz VGFYHNWVCSUSBB-RAUXBKROSA-N 1 0 342.439 3.413 40 30 EGEBRO Cc1ccc(OCCCC(=O)ONC(=[NH2+])c2ccccc2C)cc1 ZINC000008429712 453203329 /nfs/dbraw/zinc/20/33/29/453203329.db2.gz ZHMNIPAJLBNASN-UHFFFAOYSA-N 1 0 326.396 3.326 40 30 EGEBRO CC(C)[N@H+](C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)[C@H]2C ZINC000096201209 454302240 /nfs/dbraw/zinc/30/22/40/454302240.db2.gz SVIQJRUIOUKZLX-INIZCTEOSA-N 1 0 337.471 3.172 40 30 EGEBRO N#CCNC(=O)C[NH2+][C@@H](c1ccccc1)c1cccc2ccccc21 ZINC000096455515 454357582 /nfs/dbraw/zinc/35/75/82/454357582.db2.gz DDBVKHQZNFEXJY-NRFANRHFSA-N 1 0 329.403 3.159 40 30 EGEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000107751860 454772500 /nfs/dbraw/zinc/77/25/00/454772500.db2.gz WSIXJTYGUKJGEB-PMACEKPBSA-N 1 0 331.456 3.269 40 30 EGEBRO Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1cc[nH+]cc1 ZINC000409102329 457593613 /nfs/dbraw/zinc/59/36/13/457593613.db2.gz YVCFRNMHMWMCGR-RGVLZGJSSA-N 1 0 336.355 3.238 40 30 EGEBRO 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 ZINC000035363911 546538226 /nfs/dbraw/zinc/53/82/26/546538226.db2.gz LYZJRMREVMQKQK-HDZJJSNZSA-N 1 0 347.499 3.411 40 30 EGEBRO C[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000187697553 236279603 /nfs/dbraw/zinc/27/96/03/236279603.db2.gz JYKGSHPXKRJRNN-CJNGLKHVSA-N 1 0 337.383 3.109 40 30 EGEBRO C#CCOc1ccccc1C[NH+]1CCC(c2[nH]nc3ncccc32)CC1 ZINC000012143434 211304828 /nfs/dbraw/zinc/30/48/28/211304828.db2.gz ZPSLWVSDIQHPLM-UHFFFAOYSA-N 1 0 346.434 3.350 40 30 EGEBRO C=CCc1cc(C[NH+]2CCC(c3cc[nH]n3)CC2)cc(OC)c1O ZINC000092810782 218170698 /nfs/dbraw/zinc/17/06/98/218170698.db2.gz IMQBDKPNOBCNCA-UHFFFAOYSA-N 1 0 327.428 3.232 40 30 EGEBRO C#CC[NH+]1CCC(C(=O)N[C@H](C)c2ccc(-c3cccnc3)cc2)CC1 ZINC000081000571 257835090 /nfs/dbraw/zinc/83/50/90/257835090.db2.gz NPVCWVCIENSGHL-QGZVFWFLSA-N 1 0 347.462 3.271 40 30 EGEBRO C=C[C@H]1C[N+]2(C)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000001280206 452650644 /nfs/dbraw/zinc/65/06/44/452650644.db2.gz SJTSZVLGFLZBFK-ZDRGKUAFSA-N 1 0 339.459 3.318 40 30 EGEBRO Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)c2cc3c(cc2[nH+]1)OCO3 ZINC000005392937 452866895 /nfs/dbraw/zinc/86/68/95/452866895.db2.gz IEKHHPHABYSIRE-REZTVBANSA-N 1 0 340.295 3.219 40 30 EGEBRO N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@H+](Cc4cccs4)C3)C2)c1 ZINC000096218896 454307747 /nfs/dbraw/zinc/30/77/47/454307747.db2.gz YFDZYOXDQRGQLV-HKUYNNGSSA-N 1 0 339.464 3.465 40 30 EGEBRO CC(C)[NH2+]C1CCN(Cc2ccc(C#N)cc2Br)CC1 ZINC000096496424 454370585 /nfs/dbraw/zinc/37/05/85/454370585.db2.gz OALSNJVUZXENNB-UHFFFAOYSA-N 1 0 336.277 3.283 40 30 EGEBRO C[C@H](CN1c2ccccc2[S@](=O)c2ccc(C#N)cc21)C[NH+](C)C ZINC000065739496 454616655 /nfs/dbraw/zinc/61/66/55/454616655.db2.gz KCPHNCFJFKSBMD-LFPIHBKWSA-N 1 0 339.464 3.374 40 30 in-vitro EGEBRO N#Cc1ccc(C[NH+]2CCC3(CC(Nc4ncccn4)C3)CC2)cc1 ZINC000108525888 454801930 /nfs/dbraw/zinc/80/19/30/454801930.db2.gz CUTQOTOQDHVLKJ-UHFFFAOYSA-N 1 0 333.439 3.205 40 30 EGEBRO C=CCOc1ccc(C[NH2+]C[C@@H](O)c2ccccc2)cc1OCC ZINC000022075894 519034531 /nfs/dbraw/zinc/03/45/31/519034531.db2.gz DYWAXIKWPJXWNH-GOSISDBHSA-N 1 0 327.424 3.473 40 30 EGEBRO CN(C)[C@H](C[NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccccc1 ZINC000022095921 522085179 /nfs/dbraw/zinc/08/51/79/522085179.db2.gz HTDODXNVFUFIKL-OAQYLSRUSA-N 1 0 336.483 3.429 40 30 EGEBRO N#Cc1cc(Br)cnc1NCC[NH2+]C1CCCCCC1 ZINC000261843214 1296605048 /nfs/dbraw/zinc/60/50/48/1296605048.db2.gz VXDNTHJTCJNHRB-UHFFFAOYSA-N 1 0 337.265 3.440 40 30 EGEBRO C=C1[C@@H]2CC[C@]3(CC[C@H]4[C@]5(CCC[C@]4(C)C[N@@H+](CCO)C5)[C@H]3C2)[C@H]1O ZINC000004726503 210260916 /nfs/dbraw/zinc/26/09/16/210260916.db2.gz KNYGXNFGZONVKK-NGEYSQDSSA-N 1 0 345.527 3.214 40 30 EGEBRO C[NH+]1CCC(N(C(=O)c2cccc(C#N)c2)c2cccc(F)c2)CC1 ZINC000078996587 217170199 /nfs/dbraw/zinc/17/01/99/217170199.db2.gz ZDIGUZBOBYNOQE-UHFFFAOYSA-N 1 0 337.398 3.438 40 30 EGEBRO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N/OC(=O)c1ccc(Br)cc1 ZINC000001501112 452667759 /nfs/dbraw/zinc/66/77/59/452667759.db2.gz VECVVFWDMWKASS-IJWOGYJESA-N 1 0 339.233 3.322 40 30 EGEBRO 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 ZINC000012662150 453388400 /nfs/dbraw/zinc/38/84/00/453388400.db2.gz WNVZVCLBASTOLF-WDMXLXEJSA-N 1 0 347.499 3.147 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)[C@H](C)Oc2ccc(SC)cc2)CC1 ZINC000076994661 454057674 /nfs/dbraw/zinc/05/76/74/454057674.db2.gz NSPSCUFMSIEVIX-HNNXBMFYSA-N 1 0 348.512 3.333 40 30 EGEBRO CCOc1cccc2cc([C@H](C)NC(NCc3ccon3)=[NH+]C)oc21 ZINC000095410744 454206095 /nfs/dbraw/zinc/20/60/95/454206095.db2.gz KBJGMFWVSDXTEK-LBPRGKRZSA-N 1 0 342.399 3.246 40 30 EGEBRO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000096305969 454318517 /nfs/dbraw/zinc/31/85/17/454318517.db2.gz SCCBWLOJLYFAMK-SFTDATJTSA-N 1 0 329.484 3.121 40 30 EGEBRO C[C@H]([NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1)C1CCOCC1 ZINC000096477415 454362959 /nfs/dbraw/zinc/36/29/59/454362959.db2.gz KBTIGMFQWMSQNV-YOEHRIQHSA-N 1 0 331.435 3.071 40 30 EGEBRO C[N@@H+]1CCC[C@@H](CNC(=O)CC#N)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000253369850 455835203 /nfs/dbraw/zinc/83/52/03/455835203.db2.gz IUTFNYLRVBHGPW-XJKSGUPXSA-N 1 0 339.361 3.118 40 30 EGEBRO CCN1CC[NH+](C[C@H](S)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781462 521687031 /nfs/dbraw/zinc/68/70/31/521687031.db2.gz MHXZIESENXBTBB-IKGGRYGDSA-N 1 0 328.566 3.154 40 30 EGEBRO C[C@@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCC3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000006442206 452945542 /nfs/dbraw/zinc/94/55/42/452945542.db2.gz KSSSPCFEKYTAQE-OGWHTMIXSA-N 1 0 328.412 3.023 40 30 EGEBRO C[C@H]([NH2+]CCOc1ccccc1C#N)c1ccc2c(c1)CCC(=O)N2 ZINC000096491055 454368827 /nfs/dbraw/zinc/36/88/27/454368827.db2.gz WWNVGVZZDXIMRT-AWEZNQCLSA-N 1 0 335.407 3.173 40 30 EGEBRO C[C@H](c1ccc(C#N)cc1)[NH+]1CCC(CN2CCCCC2=O)CC1 ZINC000072663955 202365520 /nfs/dbraw/zinc/36/55/20/202365520.db2.gz NBQBYMFZGPLNHB-MRXNPFEDSA-N 1 0 325.456 3.344 40 30 EGEBRO N#Cc1cccc(C[N@H+]2CC[C@]3(CCC[C@@H]3C(=O)N3CCCC3)C2)c1 ZINC000108530936 204265048 /nfs/dbraw/zinc/26/50/48/204265048.db2.gz CMUWENPYCUBDHO-TZIWHRDSSA-N 1 0 337.467 3.173 40 30 EGEBRO N#Cc1cccc(NC(=O)CC[NH+]2CCC(c3ccc(O)cc3)CC2)c1 ZINC000032903216 453895871 /nfs/dbraw/zinc/89/58/71/453895871.db2.gz MFMLHRFHCFZLMY-UHFFFAOYSA-N 1 0 349.434 3.472 40 30 EGEBRO N#Cc1cccc(OC[C@H]2CO[C@@H]3C[N@H+](Cc4cccs4)C[C@H]23)c1 ZINC000096216027 454306217 /nfs/dbraw/zinc/30/62/17/454306217.db2.gz FFUNQSWRYCVFTC-KFKAGJAMSA-N 1 0 340.448 3.146 40 30 EGEBRO COc1cc(C#N)ccc1OCC[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000096419552 454335043 /nfs/dbraw/zinc/33/50/43/454335043.db2.gz IJKMPHNQLHXNLG-QGZVFWFLSA-N 1 0 325.412 3.121 40 30 EGEBRO C[NH+](C)C1(CNc2ccc(C(F)(F)F)cc2C#N)CCOCC1 ZINC000096466610 454360635 /nfs/dbraw/zinc/36/06/35/454360635.db2.gz WPMSBEKDTABNBB-UHFFFAOYSA-N 1 0 327.350 3.100 40 30 EGEBRO Cc1cc(C(=O)N[C@@H]2CCN(C)[C@@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857054 456951656 /nfs/dbraw/zinc/95/16/56/456951656.db2.gz YUEJAMIHGZZWKY-HZPDHXFCSA-N 1 0 348.809 3.328 40 30 EGEBRO Cn1ccnc1[C@@H]1CCN(C(=O)N[C@H]2CCCc3sccc32)C1 ZINC000329886689 456956553 /nfs/dbraw/zinc/95/65/53/456956553.db2.gz WLQJJTXMCGHVPS-OCCSQVGLSA-N 1 0 330.457 3.263 40 30 EGEBRO COc1cc(N[C@@H]2CCC[N@@H+]([C@H]3CC[C@@H](C#N)C3)C2)cc(OC)c1 ZINC000332360529 457356141 /nfs/dbraw/zinc/35/61/41/457356141.db2.gz UXHNQNAJGZMBJB-INMHGKMJSA-N 1 0 329.444 3.272 40 30 EGEBRO C#CCN(Cc1ccccc1)[C@@H]1CC[C@@H]([N@H+](C)Cc2ccccc2)[C@H]1O ZINC000585172049 459831181 /nfs/dbraw/zinc/83/11/81/459831181.db2.gz WIHRTNDXOKXZJW-DNVJHFABSA-N 1 0 348.490 3.146 40 30 EGEBRO C=CCOc1ccc(C[NH2+]C[C@H](O)c2ccccc2)cc1OCC ZINC000022075895 519034447 /nfs/dbraw/zinc/03/44/47/519034447.db2.gz DYWAXIKWPJXWNH-SFHVURJKSA-N 1 0 327.424 3.473 40 30 EGEBRO CC[NH+]=C(NCc1cc(C)on1)NC[C@@H](C)c1ccc(F)c(F)c1 ZINC000095407073 520204540 /nfs/dbraw/zinc/20/45/40/520204540.db2.gz DPTGOPSDOWWCNY-LLVKDONJSA-N 1 0 336.386 3.120 40 30 EGEBRO CCN1CC[NH+](C[C@H](S)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781459 521687121 /nfs/dbraw/zinc/68/71/21/521687121.db2.gz MHXZIESENXBTBB-ZACQAIPSSA-N 1 0 328.566 3.154 40 30 EGEBRO CCCCn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000225871832 242068548 /nfs/dbraw/zinc/06/85/48/242068548.db2.gz LFZRYQANMKTTEU-UHFFFAOYSA-N 1 0 337.471 3.064 40 30 EGEBRO N#Cc1csc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c1 ZINC000096489504 218866287 /nfs/dbraw/zinc/86/62/87/218866287.db2.gz CFSOZMZJEMWFQB-UHFFFAOYSA-N 1 0 339.464 3.148 40 30 EGEBRO CCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290245 258049525 /nfs/dbraw/zinc/04/95/25/258049525.db2.gz YPXYMOSBZGQIMQ-GJYPPUQNSA-N 1 0 326.501 3.247 40 30 EGEBRO C=CCN(CCO)C(=O)Nc1ccccc1C[N@@H+](C)C1CCCCC1 ZINC000096408994 454327345 /nfs/dbraw/zinc/32/73/45/454327345.db2.gz LZELWRUQKAAESS-UHFFFAOYSA-N 1 0 345.487 3.463 40 30 EGEBRO N#Cc1ccc(OC2CC[NH+](Cc3cnc4ccccn34)CC2)cc1 ZINC000096468489 454361200 /nfs/dbraw/zinc/36/12/00/454361200.db2.gz MTBYISXIMOEBHB-UHFFFAOYSA-N 1 0 332.407 3.249 40 30 EGEBRO N#CCc1ccc(NC(=S)NCCC[NH+]2CCCCCC2)cc1 ZINC000225399414 456079420 /nfs/dbraw/zinc/07/94/20/456079420.db2.gz PPDOJYHLVPHUCH-UHFFFAOYSA-N 1 0 330.501 3.305 40 30 EGEBRO C#CCOc1cccc(C[N@H+]2C[C@@H]3ON=C(c4ccc(C)cc4)[C@H]3C2)c1 ZINC000072343269 216159913 /nfs/dbraw/zinc/15/99/13/216159913.db2.gz MYEGPJTXVIVWPW-SFTDATJTSA-N 1 0 346.430 3.242 40 30 EGEBRO Cc1cccc2c1nc1n2[C@@H](C[NH2+]Cc2ccc(C#N)cc2)COC1 ZINC000096112640 454286646 /nfs/dbraw/zinc/28/66/46/454286646.db2.gz IQXAONAWWFQZRU-KRWDZBQOSA-N 1 0 332.407 3.078 40 30 biogenic,in-vitro EGEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(SC)c1 ZINC000008254614 576116040 /nfs/dbraw/zinc/11/60/40/576116040.db2.gz WZUGEQTVBPESNO-OFQRWUPVSA-N 1 0 345.537 3.039 40 30 biogenic,in-vitro EGEBRO C=CCN1CC[NH2+]C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000257344955 201192361 /nfs/dbraw/zinc/19/23/61/201192361.db2.gz ZZJCPTMTOZJMJF-GOSISDBHSA-N 1 0 338.426 3.269 40 30 EGEBRO O=C1c2ccccc2C(=O)C1=C1C=CN(CCC[NH+]2CCCC2)C=C1 ZINC000002024824 452683222 /nfs/dbraw/zinc/68/32/22/452683222.db2.gz LZOCJCIRWBLAFZ-UHFFFAOYSA-N 1 0 334.419 3.191 40 30 EGEBRO C[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]24)C1 ZINC000012862774 453417780 /nfs/dbraw/zinc/41/77/80/453417780.db2.gz UVGULDLZIGGMGP-IZKMKMHPSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO COc1cccc([C@]2(O)CC[C@@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@@H]32)c1 ZINC000013568920 453471915 /nfs/dbraw/zinc/47/19/15/453471915.db2.gz LAKGZRJWGZDTEI-BVYCBKJFSA-N 1 0 348.446 3.296 40 30 EGEBRO N#CC1(c2ccccc2)CC[NH+](C[C@H](O)c2ccc3c(c2)CCO3)CC1 ZINC000013999857 453497543 /nfs/dbraw/zinc/49/75/43/453497543.db2.gz VYTAQFZYTXPAFY-FQEVSTJZSA-N 1 0 348.446 3.212 40 30 EGEBRO N#Cc1cccc(C[N@@H+]2CCc3ncnc(-c4ccoc4)c3CC2)c1 ZINC000096255159 454313131 /nfs/dbraw/zinc/31/31/31/454313131.db2.gz FMNRNZWSDQUUER-UHFFFAOYSA-N 1 0 330.391 3.209 40 30 EGEBRO C[N@@H+]1CCC[C@@H](CNC(=O)CC#N)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000097097371 454406481 /nfs/dbraw/zinc/40/64/81/454406481.db2.gz IUTFNYLRVBHGPW-BBRMVZONSA-N 1 0 339.361 3.118 40 30 EGEBRO CCS[C@@H]1CCC[C@H](NC(NCCc2c(C)noc2C)=[NH+]C)C1 ZINC000097227537 454426020 /nfs/dbraw/zinc/42/60/20/454426020.db2.gz FPMJKXGGJZJTFI-LSDHHAIUSA-N 1 0 338.521 3.063 40 30 EGEBRO N#Cc1cc(C[NH2+][C@@H](CO)c2cccc(Br)c2)ccc1F ZINC000183912524 455338204 /nfs/dbraw/zinc/33/82/04/455338204.db2.gz CNPPDVHNYGGYIG-INIZCTEOSA-N 1 0 349.203 3.283 40 30 EGEBRO Cc1c([C@@H](C)[NH2+]C[C@H](O)c2ccco2)cnn1-c1ccc(C#N)cc1 ZINC000195553451 455984308 /nfs/dbraw/zinc/98/43/08/455984308.db2.gz JKEJZKBTKWTWTI-ACJLOTCBSA-N 1 0 336.395 3.030 40 30 EGEBRO CCN1CC[NH+](C[C@@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000022863959 521684833 /nfs/dbraw/zinc/68/48/33/521684833.db2.gz MHXZIESENXBTBB-GVDBMIGSSA-N 1 0 328.566 3.154 40 30 EGEBRO Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2cc3c(cc2[nH+]1)OCO3 ZINC000031769271 202209534 /nfs/dbraw/zinc/20/95/34/202209534.db2.gz BQEYNIRSTCBFEH-ZBKNUEDVSA-N 1 0 349.346 3.447 40 30 EGEBRO C[C@@H]1CCC[N@H+](C[C@@H]2C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]24)C1 ZINC000004064893 452790358 /nfs/dbraw/zinc/79/03/58/452790358.db2.gz UVGULDLZIGGMGP-XANMSFQWSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO NC(=[NH2+])NN=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000006882691 453003550 /nfs/dbraw/zinc/00/35/50/453003550.db2.gz JHZKWRAHAGSAAA-DNTJNYDQSA-N 1 0 337.210 3.389 40 30 EGEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(Cl)cc1Cl ZINC000017142562 453630267 /nfs/dbraw/zinc/63/02/67/453630267.db2.gz JVWIODXMDBGIHQ-VURMDHGXSA-N 1 0 329.271 3.315 40 30 EGEBRO N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4cccs4)C3)C2)c1 ZINC000096218890 454307074 /nfs/dbraw/zinc/30/70/74/454307074.db2.gz YFDZYOXDQRGQLV-PKOBYXMFSA-N 1 0 339.464 3.465 40 30 EGEBRO C=CC[NH+]1CCC(NC(=O)N2CC[C@@H](C(F)(F)F)C(C)(C)C2)CC1 ZINC000188691913 456115501 /nfs/dbraw/zinc/11/55/01/456115501.db2.gz ZWJIQEZVMFXLRZ-CQSZACIVSA-N 1 0 347.425 3.257 40 30 EGEBRO CC(C)COC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000004973980 519750528 /nfs/dbraw/zinc/75/05/28/519750528.db2.gz ZCGXPPMGQSXPBJ-UWVAXJGDSA-N 1 0 340.528 3.493 40 30 EGEBRO CCN1CC[NH+](C[C@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000022872259 521687172 /nfs/dbraw/zinc/68/71/72/521687172.db2.gz MHXZIESENXBTBB-ULQDDVLXSA-N 1 0 328.566 3.154 40 30 EGEBRO CC1CC[NH+](C[C@H]2C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]24)CC1 ZINC000012858510 207253325 /nfs/dbraw/zinc/25/33/25/207253325.db2.gz AHWYTPJLSKLEDB-NHGFTMMOSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO Cc1cc(NC[C@H](C2CC2)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000078542609 274718837 /nfs/dbraw/zinc/71/88/37/274718837.db2.gz OZBLQXMZGRLRSM-GOSISDBHSA-N 1 0 333.439 3.420 40 30 EGEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCCCCC1 ZINC000004028421 300870939 /nfs/dbraw/zinc/87/09/39/300870939.db2.gz ZSUPEDHHNCWLCU-DOVHUEEUSA-N 1 0 347.499 3.389 40 30 biogenic EGEBRO N#Cc1cccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000007448126 453075507 /nfs/dbraw/zinc/07/55/07/453075507.db2.gz ZFUMULROLZZCPI-UHFFFAOYSA-N 1 0 333.435 3.474 40 30 EGEBRO C[N@H+](CCC(=O)Nc1ccccc1C#N)Cc1ccc(F)c(F)c1 ZINC000044438813 454101085 /nfs/dbraw/zinc/10/10/85/454101085.db2.gz LEFNARWMTWQMGF-UHFFFAOYSA-N 1 0 329.350 3.297 40 30 EGEBRO N#Cc1ccc2[nH]c(CO[C@H]3C[N@H+](C4CCCCC4)C[C@H]3F)nc2c1 ZINC000096112281 454287193 /nfs/dbraw/zinc/28/71/93/454287193.db2.gz VLRVNSGZEHQTOX-QAPCUYQASA-N 1 0 342.418 3.306 40 30 biogenic,in-vitro EGEBRO N#Cc1cccc(C[N@H+]2CC[C@@]3(CCC[C@H]3C(=O)N3CCCC3)C2)c1 ZINC000247634199 455631532 /nfs/dbraw/zinc/63/15/32/455631532.db2.gz CMUWENPYCUBDHO-FPOVZHCZSA-N 1 0 337.467 3.173 40 30 EGEBRO Cc1oc(C#N)cc1C(=O)N[C@@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000253433276 455848528 /nfs/dbraw/zinc/84/85/28/455848528.db2.gz VAMYSVWZLGKCTF-WMLDXEAASA-N 1 0 337.423 3.100 40 30 EGEBRO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000096305967 518352513 /nfs/dbraw/zinc/35/25/13/518352513.db2.gz SCCBWLOJLYFAMK-RTWAWAEBSA-N 1 0 329.484 3.121 40 30 EGEBRO C[C@H]([NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197436 214365112 /nfs/dbraw/zinc/36/51/12/214365112.db2.gz TVGHPVMUCWZIMV-STQMWFEESA-N 1 0 338.367 3.144 40 30 EGEBRO 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]32)C1 ZINC000004028551 452791137 /nfs/dbraw/zinc/79/11/37/452791137.db2.gz CSUXALKSMYDBAB-LOMAFBIMSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO COc1cccc([C@@]2(O)CC[C@@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@@H]32)c1 ZINC000013568919 453473003 /nfs/dbraw/zinc/47/30/03/453473003.db2.gz LAKGZRJWGZDTEI-COPCDDAFSA-N 1 0 348.446 3.296 40 30 EGEBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4cc(C#N)ccc4[nH]3)C2)cc1 ZINC000035446844 453924464 /nfs/dbraw/zinc/92/44/64/453924464.db2.gz LBTOZCSJUTVFFQ-KRWDZBQOSA-N 1 0 345.450 3.490 40 30 biogenic,in-vitro EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@H]2CC[C@H](SCC)C2)CC1 ZINC000096462919 454360109 /nfs/dbraw/zinc/36/01/09/454360109.db2.gz QISPKAQQRGWRDI-IRXDYDNUSA-N 1 0 339.549 3.343 40 30 EGEBRO Cc1cc(CNC(=[NH2+])N[C@H](C)c2ccc(Cl)cc2Cl)no1 ZINC000252489226 455812145 /nfs/dbraw/zinc/81/21/45/455812145.db2.gz JLNDHZWGPSYUCB-SECBINFHSA-N 1 0 327.215 3.455 40 30 EGEBRO Cc1ncsc1C[N@H+](C)C[C@@H]1CCN(c2ccc(F)cc2C#N)C1 ZINC000225603408 456097465 /nfs/dbraw/zinc/09/74/65/456097465.db2.gz GPPXODPCJHRTLI-AWEZNQCLSA-N 1 0 344.459 3.421 40 30 EGEBRO C[C@@H](c1ccccc1)[N@H+](C)CC(=O)N(CCC#N)Cc1ccco1 ZINC000049581337 526086211 /nfs/dbraw/zinc/08/62/11/526086211.db2.gz IEZQKCRGZXVORB-INIZCTEOSA-N 1 0 325.412 3.215 40 30 EGEBRO C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(C[N@H+](CCO)C5)[C@@H]2C[C@@H]1CC3 ZINC000004104811 210120180 /nfs/dbraw/zinc/12/01/80/210120180.db2.gz KNYGXNFGZONVKK-BZDFKLGJSA-N 1 0 345.527 3.214 40 30 biogenic,in-vitro EGEBRO C/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@H+](Cc2cccc(C#N)c2)C1 ZINC000020503481 212141547 /nfs/dbraw/zinc/14/15/47/212141547.db2.gz SASMTJDFDAHECY-AMBXGICCSA-N 1 0 345.446 3.372 40 30 biogenic,in-vitro EGEBRO C[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)C1 ZINC000004028568 452790839 /nfs/dbraw/zinc/79/08/39/452790839.db2.gz HCQODXJXLKLAFK-UJXCDSABSA-N 1 0 347.499 3.245 40 30 biogenic EGEBRO Cc1sc(NC(=O)C[N@@H+](C(C)C)C2CCOCC2)c(C#N)c1C ZINC000096455912 454358362 /nfs/dbraw/zinc/35/83/62/454358362.db2.gz RKJHVFCAGPDJTL-UHFFFAOYSA-N 1 0 335.473 3.065 40 30 EGEBRO Cc1oc(C#N)cc1C(=O)N[C@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000253433275 455848297 /nfs/dbraw/zinc/84/82/97/455848297.db2.gz VAMYSVWZLGKCTF-RHSMWYFYSA-N 1 0 337.423 3.100 40 30 EGEBRO COc1ccccc1/C=C/c1nc(C#N)c(NCCC[NH+](C)C)o1 ZINC000008373927 453199122 /nfs/dbraw/zinc/19/91/22/453199122.db2.gz MGQLTVJYUIFKRR-MDZDMXLPSA-N 1 0 326.400 3.089 40 30 EGEBRO N#Cc1cccc(C[N@@H+]2CC[C@@]3(C2)CCCN(c2ccccn2)C3)c1 ZINC000096216665 454307037 /nfs/dbraw/zinc/30/70/37/454307037.db2.gz RDWLVYRULNZMBJ-OAQYLSRUSA-N 1 0 332.451 3.446 40 30 EGEBRO C[NH+]=C(NCCCCC#N)N(C)Cc1ccc(Br)cc1 ZINC000096406092 454324611 /nfs/dbraw/zinc/32/46/11/454324611.db2.gz FTNRVBAWDOAKSO-UHFFFAOYSA-N 1 0 337.265 3.150 40 30 EGEBRO C[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000187697530 534084950 /nfs/dbraw/zinc/08/49/50/534084950.db2.gz JYKGSHPXKRJRNN-BBRMVZONSA-N 1 0 337.383 3.109 40 30 EGEBRO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000104131204 520010238 /nfs/dbraw/zinc/01/02/38/520010238.db2.gz JXNGAJPUQXXXOX-UHFFFAOYSA-O 1 0 348.511 3.110 40 30 EGEBRO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000017071166 453628319 /nfs/dbraw/zinc/62/83/19/453628319.db2.gz CRYGWIJMBZPLCD-UHFFFAOYSA-N 1 0 339.786 3.149 40 30 EGEBRO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000025308526 453765518 /nfs/dbraw/zinc/76/55/18/453765518.db2.gz LEYNECFAONOHFO-AZUAARDMSA-N 1 0 340.398 3.274 40 30 EGEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1scnc1C)[C@H]2CC ZINC000096038515 454265843 /nfs/dbraw/zinc/26/58/43/454265843.db2.gz DBHCEGKKRZEEGF-WMZOPIPTSA-N 1 0 333.501 3.373 40 30 EGEBRO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)Nc1cccc(OC)c1)C2 ZINC000096214798 454306201 /nfs/dbraw/zinc/30/62/01/454306201.db2.gz BHZLWAUEAVBSHW-LJQANCHMSA-N 1 0 329.444 3.344 40 30 EGEBRO C[NH+](C)C1(CNc2c(C#N)cnc3ccc(Cl)cc32)CCOCC1 ZINC000096429507 454341597 /nfs/dbraw/zinc/34/15/97/454341597.db2.gz CIGSJFNIZOBLMB-UHFFFAOYSA-N 1 0 344.846 3.283 40 30 EGEBRO C[C@@H]([NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1)C1CCOCC1 ZINC000096477417 454363696 /nfs/dbraw/zinc/36/36/96/454363696.db2.gz KBTIGMFQWMSQNV-PBHICJAKSA-N 1 0 331.435 3.071 40 30 EGEBRO CC[C@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[C@H]1CCCO1 ZINC000096493486 454369414 /nfs/dbraw/zinc/36/94/14/454369414.db2.gz HUWBNPBSIJZTMR-VQTJNVASSA-N 1 0 327.472 3.070 40 30 EGEBRO Cc1c(C#N)cccc1NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000181081550 533730560 /nfs/dbraw/zinc/73/05/60/533730560.db2.gz MBDWVTXLVNIHKO-UHFFFAOYSA-N 1 0 349.438 3.300 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[C@H](SCC)C2)CC1 ZINC000096462922 454360242 /nfs/dbraw/zinc/36/02/42/454360242.db2.gz QISPKAQQRGWRDI-SJORKVTESA-N 1 0 339.549 3.343 40 30 EGEBRO Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2cc3c(cc2[nH+]1)OCO3 ZINC000005552546 452882848 /nfs/dbraw/zinc/88/28/48/452882848.db2.gz BQEYNIRSTCBFEH-DNTJNYDQSA-N 1 0 349.346 3.447 40 30 EGEBRO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000040216574 453949319 /nfs/dbraw/zinc/94/93/19/453949319.db2.gz BXPUZEHTDMWEFM-UHFFFAOYSA-N 1 0 347.466 3.403 40 30 EGEBRO CN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)c1cc(C#N)cs1 ZINC000084116327 453970461 /nfs/dbraw/zinc/97/04/61/453970461.db2.gz XLTFLMCXRPMORA-MRXNPFEDSA-N 1 0 339.464 3.214 40 30 EGEBRO N#Cc1ccc(NC(=O)CC[NH2+]C2(c3nccs3)CCCC2)cc1 ZINC000096444986 454352201 /nfs/dbraw/zinc/35/22/01/454352201.db2.gz FHEIGBBJSKDCHW-UHFFFAOYSA-N 1 0 340.452 3.402 40 30 EGEBRO CC1(C)C[C@H]([NH2+]Cc2nnc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000097100439 454406579 /nfs/dbraw/zinc/40/65/79/454406579.db2.gz ZMHUFZDEAWBROG-AWEZNQCLSA-N 1 0 326.400 3.044 40 30 EGEBRO CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]Cc2ccc(C#N)cc2)CC1 ZINC000100809317 454467920 /nfs/dbraw/zinc/46/79/20/454467920.db2.gz PHONJTARMNLENE-CALCHBBNSA-N 1 0 329.444 3.484 40 30 EGEBRO COc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)cc1C#N ZINC000179188234 455017600 /nfs/dbraw/zinc/01/76/00/455017600.db2.gz ODCRSUHXQXQIIX-UHFFFAOYSA-N 1 0 349.434 3.418 40 30 EGEBRO CN(C(=[NH2+])NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)C1CC1 ZINC000189386685 455188566 /nfs/dbraw/zinc/18/85/66/455188566.db2.gz UXKHRGDWRCWLHE-UHFFFAOYSA-N 1 0 329.341 3.285 40 30 EGEBRO CC[NH+]=C(NCc1cc(C)on1)NC[C@H](C)c1ccc(F)c(F)c1 ZINC000095407074 520204959 /nfs/dbraw/zinc/20/49/59/520204959.db2.gz DPTGOPSDOWWCNY-NSHDSACASA-N 1 0 336.386 3.120 40 30 EGEBRO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)O[C@H](O)c2cc(C#N)ccc21 ZINC000034433141 282087501 /nfs/dbraw/zinc/08/75/01/282087501.db2.gz LJPQJFHBFOOIHE-VQTJNVASSA-N 1 0 340.398 3.304 40 30 in-vitro EGEBRO 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 ZINC000038550532 213215116 /nfs/dbraw/zinc/21/51/16/213215116.db2.gz CSUXALKSMYDBAB-KXCZEBDGSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO C[C@@H]1CCC[N@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)C1 ZINC000252694013 296391356 /nfs/dbraw/zinc/39/13/56/296391356.db2.gz HCQODXJXLKLAFK-BPOVIGQYSA-N 1 0 347.499 3.245 40 30 biogenic EGEBRO Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 ZINC000001882108 452680631 /nfs/dbraw/zinc/68/06/31/452680631.db2.gz QRHYLEVWFHPBLF-UHFFFAOYSA-O 1 0 331.395 3.418 40 30 EGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703269 453658360 /nfs/dbraw/zinc/65/83/60/453658360.db2.gz CNUKCRQWTYDAEH-YIZUQDSXSA-N 1 0 347.499 3.410 40 30 biogenic EGEBRO COC(=O)[C@H](Cc1c[nH]c2ccccc12)/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000019878510 453659773 /nfs/dbraw/zinc/65/97/73/453659773.db2.gz ACACPGYGMINGMI-BOURKTIISA-N 1 0 349.434 3.437 40 30 EGEBRO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]2c2cccc(Cl)c2)CC1 ZINC000057175543 454109262 /nfs/dbraw/zinc/10/92/62/454109262.db2.gz FSZUUPYVSPSARB-SFHVURJKSA-N 1 0 330.859 3.349 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)Nc2cnn(-c3ccccc3)c2)CC1 ZINC000096422011 454336570 /nfs/dbraw/zinc/33/65/70/454336570.db2.gz ZTNRPNHQDWCGAO-UHFFFAOYSA-N 1 0 339.443 3.034 40 30 EGEBRO [NH2+]=C(NCc1cccc(COC2CCOCC2)c1)N1CCCCCC1 ZINC000097228079 454427613 /nfs/dbraw/zinc/42/76/13/454427613.db2.gz IIQQYYMCDIAJTF-UHFFFAOYSA-N 1 0 345.487 3.073 40 30 EGEBRO C[N@@H+]1CCC[C@H](CNC(=O)CC#N)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000253369849 455834770 /nfs/dbraw/zinc/83/47/70/455834770.db2.gz IUTFNYLRVBHGPW-CZUORRHYSA-N 1 0 339.361 3.118 40 30 EGEBRO CC1CC[NH+](CCCNC(=S)Nc2ccc(CC#N)cc2)CC1 ZINC000225435806 241862089 /nfs/dbraw/zinc/86/20/89/241862089.db2.gz NCGUETMLHNTXLK-UHFFFAOYSA-N 1 0 330.501 3.161 40 30 EGEBRO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2ccc(F)cc2)cc1 ZINC000245237501 243100195 /nfs/dbraw/zinc/10/01/95/243100195.db2.gz LEYNECFAONOHFO-ICSRJNTNSA-N 1 0 340.398 3.274 40 30 EGEBRO CCOC(=O)[C@H](C#N)[C@@]1(Cc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000013509768 453467351 /nfs/dbraw/zinc/46/73/51/453467351.db2.gz ISTLFIQBNBWVQL-WBQJQJEBSA-N 1 0 328.456 3.278 40 30 EGEBRO CC[C@@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[C@@H]1CCCO1 ZINC000096493484 454369600 /nfs/dbraw/zinc/36/96/00/454369600.db2.gz HUWBNPBSIJZTMR-UXHICEINSA-N 1 0 327.472 3.070 40 30 EGEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCC(N)=O)c(OC)c1 ZINC000105248443 454631028 /nfs/dbraw/zinc/63/10/28/454631028.db2.gz MBLQNCBJWZKDLG-UHFFFAOYSA-N 1 0 342.867 3.273 40 30 EGEBRO N#Cc1csc(C(=O)NC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000176943136 454802047 /nfs/dbraw/zinc/80/20/47/454802047.db2.gz SHJXKDVONDMXSW-UHFFFAOYSA-N 1 0 339.464 3.057 40 30 EGEBRO C[NH+]=C(NC[C@H]1CC=CCC1)N(C)Cc1csc([C@H](C)OC)n1 ZINC000156300576 455102904 /nfs/dbraw/zinc/10/29/04/455102904.db2.gz QTDXFPZUEJCWNM-KBPBESRZSA-N 1 0 336.505 3.214 40 30 EGEBRO C=CC[NH+]1CCC(NC(=O)N[C@H](C)c2ccccc2SC)CC1 ZINC000252487674 455810502 /nfs/dbraw/zinc/81/05/02/455810502.db2.gz HZKKEENOJNVRLN-CQSZACIVSA-N 1 0 333.501 3.419 40 30 EGEBRO Cc1oc(C#N)cc1C(=O)N[C@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000253433274 455848773 /nfs/dbraw/zinc/84/87/73/455848773.db2.gz VAMYSVWZLGKCTF-PBHICJAKSA-N 1 0 337.423 3.100 40 30 EGEBRO C=CCc1cc(C(=O)NCCC[NH+]2CCCCCC2)ccc1OC ZINC000010111309 257861514 /nfs/dbraw/zinc/86/15/14/257861514.db2.gz SOQYEZGNJTYGHP-UHFFFAOYSA-N 1 0 330.472 3.420 40 30 EGEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc3ncccc3c1)C2 ZINC000096071446 454278999 /nfs/dbraw/zinc/27/89/99/454278999.db2.gz CKWNJAFSXQCNMY-OAQYLSRUSA-N 1 0 335.451 3.491 40 30 EGEBRO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1cccc(F)c1 ZINC000027299945 212551953 /nfs/dbraw/zinc/55/19/53/212551953.db2.gz DEJHVAABGQKBLO-UHFFFAOYSA-O 1 0 336.390 3.167 40 30 EGEBRO Cc1ccc2nc3n(c2c1)[C@@H](C[NH2+]Cc1ccc(C#N)cc1)COC3 ZINC000096112826 281163217 /nfs/dbraw/zinc/16/32/17/281163217.db2.gz OLEVFKGJLIHGBN-KRWDZBQOSA-N 1 0 332.407 3.078 40 30 biogenic,in-vitro EGEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(OC(F)(F)F)c1 ZINC000020503759 453666498 /nfs/dbraw/zinc/66/64/98/453666498.db2.gz UTBAUVWDTMPACI-HRCADAONSA-N 1 0 338.373 3.018 40 30 biogenic,in-vitro EGEBRO COc1cccc([C@]2(O)CC[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@H]32)c1 ZINC000229941493 536915788 /nfs/dbraw/zinc/91/57/88/536915788.db2.gz LAKGZRJWGZDTEI-VLCRHTCISA-N 1 0 348.446 3.296 40 30 EGEBRO 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]32)CC1 ZINC000004028652 210103225 /nfs/dbraw/zinc/10/32/25/210103225.db2.gz ASHKYTHYJZVSKW-KFYPDWBNSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCC[NH+](C)C ZINC000000567641 452624557 /nfs/dbraw/zinc/62/45/57/452624557.db2.gz VUQVSSYGIISOAR-UHFFFAOYSA-N 1 0 336.435 3.437 40 30 EGEBRO C=CC[NH+](CC=C)C[C@](C)(O)CNc1cc(OC)cc2cccnc21 ZINC000005929806 452909479 /nfs/dbraw/zinc/90/94/79/452909479.db2.gz QNPVIFHDOPEWTR-HXUWFJFHSA-N 1 0 341.455 3.080 40 30 EGEBRO COc1ccc(/C=[N+](\C)CCc2ccc(OC)c(OC)c2)cc1OC ZINC000031948996 453858629 /nfs/dbraw/zinc/85/86/29/453858629.db2.gz NXFRNNFRPBFYBE-KGENOOAVSA-N 1 0 344.431 3.025 40 30 EGEBRO C=CC[N@@H+]1Cc2ccccc2C2(CCN(c3ccc(C)nn3)CC2)C1 ZINC000096079538 454279955 /nfs/dbraw/zinc/27/99/55/454279955.db2.gz OAZCZZQOWOIUMI-UHFFFAOYSA-N 1 0 334.467 3.325 40 30 EGEBRO Cc1ccc2c(c1)nc1n2[C@@H](C[NH2+]Cc2ccc(C#N)cc2)COC1 ZINC000096112806 454287125 /nfs/dbraw/zinc/28/71/25/454287125.db2.gz YEJCOWCUOXYOEX-KRWDZBQOSA-N 1 0 332.407 3.078 40 30 biogenic,in-vitro EGEBRO CC1(C)C[C@@H]([NH2+]Cc2nnc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000097100443 454406113 /nfs/dbraw/zinc/40/61/13/454406113.db2.gz ZMHUFZDEAWBROG-CQSZACIVSA-N 1 0 326.400 3.044 40 30 EGEBRO N#Cc1cccc(CN2CCO[C@]3(CCCC[C@H]3[NH+]3CCCC3)C2)c1 ZINC000306143168 456568047 /nfs/dbraw/zinc/56/80/47/456568047.db2.gz XUYPUQCZOKZNEQ-NHCUHLMSSA-N 1 0 339.483 3.168 40 30 EGEBRO Cc1ccc(S(=O)(=O)OC[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000034464827 525621769 /nfs/dbraw/zinc/62/17/69/525621769.db2.gz RBXGJNNTFJVRQU-GOSISDBHSA-N 1 0 345.464 3.222 40 30 EGEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000028295200 212614285 /nfs/dbraw/zinc/61/42/85/212614285.db2.gz ZGBRVVHTBITITD-HXUWFJFHSA-N 1 0 329.484 3.121 40 30 EGEBRO O=C(C[n+]1cccc(-c2ccccc2)c1)Nc1ccc2c(c1)OCO2 ZINC000007761283 210843148 /nfs/dbraw/zinc/84/31/48/210843148.db2.gz MGKKTYGEEPVNDM-UHFFFAOYSA-O 1 0 333.367 3.009 40 30 EGEBRO CC(C)CC[NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000002707478 452716449 /nfs/dbraw/zinc/71/64/49/452716449.db2.gz DNKQFWCNDZMVHS-MRXNPFEDSA-N 1 0 338.451 3.433 40 30 EGEBRO COc1cccc([C@@]2(O)CC[C@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@@H]32)c1 ZINC000013568925 453472886 /nfs/dbraw/zinc/47/28/86/453472886.db2.gz KMCCQEQBARDROD-NYVOZVTQSA-N 1 0 348.446 3.296 40 30 EGEBRO N#Cc1cccc(CN2CCO[C@@]3(CCCC[C@@H]3[NH+]3CCCC3)C2)c1 ZINC000306143170 456567080 /nfs/dbraw/zinc/56/70/80/456567080.db2.gz XUYPUQCZOKZNEQ-SFTDATJTSA-N 1 0 339.483 3.168 40 30 EGEBRO COc1cc(N[C@@H]2CCC[N@@H+]([C@@H]3CC[C@H](C#N)C3)C2)cc(OC)c1 ZINC000332360531 457355823 /nfs/dbraw/zinc/35/58/23/457355823.db2.gz UXHNQNAJGZMBJB-ZMSDIMECSA-N 1 0 329.444 3.272 40 30 EGEBRO C=CCN(C)C(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049172006 518742166 /nfs/dbraw/zinc/74/21/66/518742166.db2.gz AJFYYRCSNCIXFC-ROUUACIJSA-N 1 0 325.456 3.414 40 30 biogenic,in-vitro EGEBRO C=CC[NH+](CC=C)C[C@@](C)(O)CNc1cc(OC)cc2cccnc21 ZINC000001656143 518771648 /nfs/dbraw/zinc/77/16/48/518771648.db2.gz QNPVIFHDOPEWTR-FQEVSTJZSA-N 1 0 341.455 3.080 40 30 EGEBRO C#CCOc1cccc(C[N@H+]2C[C@@H]3ON=C(c4ccc(C)cc4)[C@@H]3C2)c1 ZINC000072343271 216159825 /nfs/dbraw/zinc/15/98/25/216159825.db2.gz MYEGPJTXVIVWPW-RTWAWAEBSA-N 1 0 346.430 3.242 40 30 EGEBRO O=C(C[n+]1ccccc1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004893567 210314345 /nfs/dbraw/zinc/31/43/45/210314345.db2.gz TZZXJRNSAWTYDV-UHFFFAOYSA-N 1 0 333.367 3.356 40 30 EGEBRO N#CC1(c2ccccc2)CC[NH+](C[C@@H](O)c2ccc3c(c2)CCO3)CC1 ZINC000013999860 453498354 /nfs/dbraw/zinc/49/83/54/453498354.db2.gz VYTAQFZYTXPAFY-HXUWFJFHSA-N 1 0 348.446 3.212 40 30 EGEBRO C=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000003101451 452742170 /nfs/dbraw/zinc/74/21/70/452742170.db2.gz SJTSZVLGFLZBFK-HQBGAPFHSA-N 1 0 339.459 3.318 40 30 EGEBRO C[C@@H]1CC[C@H]2[C@@H](C[N@H+]3CCC[C@H](C)C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000012862783 453418666 /nfs/dbraw/zinc/41/86/66/453418666.db2.gz UVGULDLZIGGMGP-ULZWWYCSSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO C=C(C)CN(C)C(=O)NCc1ccc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000096496812 454370784 /nfs/dbraw/zinc/37/07/84/454370784.db2.gz KPOYTSUONUNJDZ-CALCHBBNSA-N 1 0 345.487 3.013 40 30 EGEBRO CN(C(=[NH2+])NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2)C1CC1 ZINC000252482899 455808826 /nfs/dbraw/zinc/80/88/26/455808826.db2.gz DPYPKAJQBJSOLY-AWEZNQCLSA-N 1 0 340.496 3.325 40 30 EGEBRO C=C(C)C[C@@H](C)C(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000253431291 455847078 /nfs/dbraw/zinc/84/70/78/455847078.db2.gz OTGQLFMUXZVGHY-QGZVFWFLSA-N 1 0 325.456 3.263 40 30 EGEBRO N#Cc1ccc(N2CCC([NH2+]Cc3sccc3Cl)CC2)nc1 ZINC000225609925 456097692 /nfs/dbraw/zinc/09/76/92/456097692.db2.gz IBIHIGHCPDEFBC-UHFFFAOYSA-N 1 0 332.860 3.427 40 30 EGEBRO CCOC1CC2(C1)CC[N@H+](CC(=O)N[C@@H]1CCOc3ccccc31)C2 ZINC000329194094 456851378 /nfs/dbraw/zinc/85/13/78/456851378.db2.gz SRPQLCMHSGGHIZ-RYZJOYRSSA-N 1 0 344.455 3.358 40 30 EGEBRO CCN(CC)C(=O)C[N+](C)(Cc1ccccc1)c1cc(C)nc(C)n1 ZINC000005452806 520499449 /nfs/dbraw/zinc/49/94/49/520499449.db2.gz UWHJRCBIBKHUSD-UHFFFAOYSA-N 1 0 341.479 3.099 40 30 EGEBRO CC[C@H](C)n1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000225871890 276564984 /nfs/dbraw/zinc/56/49/84/276564984.db2.gz DNLPPMSZWSSIAY-INIZCTEOSA-N 1 0 337.471 3.235 40 30 EGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703265 453658545 /nfs/dbraw/zinc/65/85/45/453658545.db2.gz CNUKCRQWTYDAEH-RLJYVQKJSA-N 1 0 347.499 3.410 40 30 biogenic EGEBRO N#Cc1cccc(C[NH+]2CCC3(C[C@@H](Nc4ccccn4)CO3)CC2)c1 ZINC000096221293 454309091 /nfs/dbraw/zinc/30/90/91/454309091.db2.gz HQFACLBZJAQRCZ-LJQANCHMSA-N 1 0 348.450 3.189 40 30 EGEBRO N#Cc1cccc(C[N@H+]2CC[C@@]3(CCC[C@@H]3C(=O)N3CCCC3)C2)c1 ZINC000108530939 454801133 /nfs/dbraw/zinc/80/11/33/454801133.db2.gz CMUWENPYCUBDHO-CTNGQTDRSA-N 1 0 337.467 3.173 40 30 EGEBRO Cc1ccnc(Sc2nnc(C3CC[NH2+]CC3)n2C(C)C)c1C#N ZINC000253419192 455843018 /nfs/dbraw/zinc/84/30/18/455843018.db2.gz DTXXXOYIWRIEJX-UHFFFAOYSA-N 1 0 342.472 3.052 40 30 EGEBRO Cc1c([C@H](C)[NH2+]C[C@@H](O)c2ccco2)cnn1-c1ccc(C#N)cc1 ZINC000195553449 455983494 /nfs/dbraw/zinc/98/34/94/455983494.db2.gz JKEJZKBTKWTWTI-SCLBCKFNSA-N 1 0 336.395 3.030 40 30 EGEBRO CCOC1CC2(C1)CC[N@H+](CC(=O)N[C@H]1CCOc3ccccc31)C2 ZINC000329194093 456851484 /nfs/dbraw/zinc/85/14/84/456851484.db2.gz SRPQLCMHSGGHIZ-CMVHYPBASA-N 1 0 344.455 3.358 40 30 EGEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000028295199 212613972 /nfs/dbraw/zinc/61/39/72/212613972.db2.gz ZGBRVVHTBITITD-FQEVSTJZSA-N 1 0 329.484 3.121 40 30 EGEBRO Cn1cc([C@H]2CC[N@H+](Cc3cc(C#N)ccc3Br)C2)cn1 ZINC000191792371 239301182 /nfs/dbraw/zinc/30/11/82/239301182.db2.gz PCTKMYTVPKVCJD-ZDUSSCGKSA-N 1 0 345.244 3.044 40 30 EGEBRO C=CCn1cc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)c(C)n1 ZINC000019552308 212040352 /nfs/dbraw/zinc/04/03/52/212040352.db2.gz VXLLUVJOXJTYNC-UHFFFAOYSA-N 1 0 340.471 3.098 40 30 EGEBRO CC(C)OC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290890 258049369 /nfs/dbraw/zinc/04/93/69/258049369.db2.gz IOGAHPAXONVGAW-GJYPPUQNSA-N 1 0 326.501 3.246 40 30 EGEBRO NC(=[NH2+])NN=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000041224007 453960474 /nfs/dbraw/zinc/96/04/74/453960474.db2.gz IMOYBTJTQDXXCM-DNTJNYDQSA-N 1 0 337.210 3.389 40 30 EGEBRO C=C(C)C[NH+]1CCC(NC(=O)[C@@H](C)Oc2ccc(SC)cc2)CC1 ZINC000076994663 454057932 /nfs/dbraw/zinc/05/79/32/454057932.db2.gz NSPSCUFMSIEVIX-OAHLLOKOSA-N 1 0 348.512 3.333 40 30 EGEBRO C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)C1CCOCC1 ZINC000096477411 454362881 /nfs/dbraw/zinc/36/28/81/454362881.db2.gz KBTIGMFQWMSQNV-WMLDXEAASA-N 1 0 331.435 3.071 40 30 EGEBRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=S)Nc2ccc(CC#N)cc2)C1 ZINC000225728032 456106240 /nfs/dbraw/zinc/10/62/40/456106240.db2.gz LWCGDSFJEXQZPG-IYBDPMFKSA-N 1 0 344.528 3.407 40 30 EGEBRO CN(C)c1cc[n+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000004129519 522125281 /nfs/dbraw/zinc/12/52/81/522125281.db2.gz SMIOHXYOEZYTOZ-UHFFFAOYSA-O 1 0 348.426 3.471 40 30 EGEBRO COc1cccc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@H]32)c1 ZINC000229941522 536916251 /nfs/dbraw/zinc/91/62/51/536916251.db2.gz KMCCQEQBARDROD-VLCRHTCISA-N 1 0 348.446 3.296 40 30 EGEBRO CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1 ZINC000036629193 213105624 /nfs/dbraw/zinc/10/56/24/213105624.db2.gz HPZOBDVMFSHNQI-RMKNXTFCSA-N 1 0 336.439 3.424 40 30 EGEBRO N#Cc1ccc(C(=O)NCC[NH+]2CCC(c3cccs3)CC2)cc1 ZINC000077103926 216839255 /nfs/dbraw/zinc/83/92/55/216839255.db2.gz NRHHGMUQSFJTGK-UHFFFAOYSA-N 1 0 339.464 3.229 40 30 EGEBRO C=C(Br)CN1CCC(C(=O)N(C)c2ccccc2)CC1 ZINC000095431607 218373531 /nfs/dbraw/zinc/37/35/31/218373531.db2.gz RFVWXWATNLPMOJ-UHFFFAOYSA-N 1 0 337.261 3.270 40 30 EGEBRO CCOc1cccc2cc([C@@H](C)NC(NCc3ccon3)=[NH+]C)oc21 ZINC000095410743 257834612 /nfs/dbraw/zinc/83/46/12/257834612.db2.gz KBJGMFWVSDXTEK-GFCCVEGCSA-N 1 0 342.399 3.246 40 30 EGEBRO C[C@]1([N+](=O)[O-])C(=O)[C@@]2([NH+]3CCCC3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000006482273 452947487 /nfs/dbraw/zinc/94/74/87/452947487.db2.gz KSSSPCFEKYTAQE-QFHJOOASSA-N 1 0 328.412 3.023 40 30 EGEBRO C=C[C@@H]1C[N+]2(C)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000006896992 453005875 /nfs/dbraw/zinc/00/58/75/453005875.db2.gz SJTSZVLGFLZBFK-UXTUGRFTSA-N 1 0 339.459 3.318 40 30 EGEBRO COc1ccc(OCCCC(=O)ONC(=[NH2+])c2ccccc2C)cc1 ZINC000008429713 453202387 /nfs/dbraw/zinc/20/23/87/453202387.db2.gz ZHMYVKWATSGPIG-UHFFFAOYSA-N 1 0 342.395 3.026 40 30 EGEBRO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1 ZINC000057175542 454109182 /nfs/dbraw/zinc/10/91/82/454109182.db2.gz FSZUUPYVSPSARB-GOSISDBHSA-N 1 0 330.859 3.349 40 30 EGEBRO N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@H+](Cc4ccsc4)C[C@H]23)c1 ZINC000096218523 454307805 /nfs/dbraw/zinc/30/78/05/454307805.db2.gz RFHTWPWJVREYBS-BHIYHBOVSA-N 1 0 340.448 3.146 40 30 EGEBRO CC[N@@H+]1CC[C@H](CNC(=O)c2ccccc2Oc2ccccc2C#N)C1 ZINC000096496467 454370503 /nfs/dbraw/zinc/37/05/03/454370503.db2.gz SYPCTGXFYPJNMY-MRXNPFEDSA-N 1 0 349.434 3.422 40 30 EGEBRO CC[C@@H](C)n1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000225871872 456107609 /nfs/dbraw/zinc/10/76/09/456107609.db2.gz DNLPPMSZWSSIAY-MRXNPFEDSA-N 1 0 337.471 3.235 40 30 EGEBRO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2ccc(F)cc2)cc1 ZINC000245237502 243100717 /nfs/dbraw/zinc/10/07/17/243100717.db2.gz LEYNECFAONOHFO-QUCCMNQESA-N 1 0 340.398 3.274 40 30 EGEBRO 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 ZINC000012662148 453388929 /nfs/dbraw/zinc/38/89/29/453388929.db2.gz WNVZVCLBASTOLF-HDZJJSNZSA-N 1 0 347.499 3.147 40 30 EGEBRO CCOC(=O)[C@@H](C#N)[C@]1(Cc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000013509771 453467986 /nfs/dbraw/zinc/46/79/86/453467986.db2.gz ISTLFIQBNBWVQL-QXOCSCLMSA-N 1 0 328.456 3.278 40 30 EGEBRO C[NH+]=C(NC[C@@H]1CC=CCC1)N(C)Cc1csc([C@H](C)OC)n1 ZINC000156300809 455102523 /nfs/dbraw/zinc/10/25/23/455102523.db2.gz QTDXFPZUEJCWNM-UONOGXRCSA-N 1 0 336.505 3.214 40 30 EGEBRO C#CC(C)(C)OC[C@@H](O)C[N+]1(Cc2ccccc2)CCCCCC1 ZINC000226071933 456107786 /nfs/dbraw/zinc/10/77/86/456107786.db2.gz RDDBJXYQTZDHEA-FQEVSTJZSA-N 1 0 330.492 3.367 40 30 EGEBRO N#Cc1ccc(C(=O)OC[C@@H]2CCC[N@H+](Cc3ccccc3)C2)nc1 ZINC000079355819 217214339 /nfs/dbraw/zinc/21/43/39/217214339.db2.gz LPDOLFPNEDJAAL-GOSISDBHSA-N 1 0 335.407 3.022 40 30 EGEBRO CN(C)c1cc[n+](/C=C/C(=O)c2cccc(Br)c2)cc1 ZINC000005525047 452881505 /nfs/dbraw/zinc/88/15/05/452881505.db2.gz DXVMKAHRHHWXNO-DHZHZOJOSA-N 1 0 332.221 3.156 40 30 EGEBRO COc1ccc2c(c1)CCCN2C(=[NH2+])Nc1ccc([N+](=O)[O-])cc1 ZINC000005550258 452882382 /nfs/dbraw/zinc/88/23/82/452882382.db2.gz UQHXITKCPHFLCZ-UHFFFAOYSA-N 1 0 326.356 3.002 40 30 EGEBRO COc1cccc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(C#N)cc4)C[C@@H]32)c1 ZINC000013568926 453473239 /nfs/dbraw/zinc/47/32/39/453473239.db2.gz KMCCQEQBARDROD-YUXAGFNASA-N 1 0 348.446 3.296 40 30 EGEBRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1 ZINC000047011046 454317929 /nfs/dbraw/zinc/31/79/29/454317929.db2.gz DYTRTLZLHMUEFN-UHFFFAOYSA-N 1 0 343.377 3.040 40 30 EGEBRO Cc1cc(CNC(=[NH2+])N[C@@H](C)c2ccc(Cl)cc2Cl)no1 ZINC000252489227 455812471 /nfs/dbraw/zinc/81/24/71/455812471.db2.gz JLNDHZWGPSYUCB-VIFPVBQESA-N 1 0 327.215 3.455 40 30 EGEBRO C=CCN1CC[NH2+]C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000257344956 455896952 /nfs/dbraw/zinc/89/69/52/455896952.db2.gz ZZJCPTMTOZJMJF-SFHVURJKSA-N 1 0 338.426 3.269 40 30 EGEBRO Cc1cc(F)cc2c1ncc(C#N)c2NCC1([NH+](C)C)CCOCC1 ZINC000078260000 217035499 /nfs/dbraw/zinc/03/54/99/217035499.db2.gz QKCUAPWSZIFAOK-UHFFFAOYSA-N 1 0 342.418 3.077 40 30 EGEBRO CC(=O)Nc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000004950117 210337722 /nfs/dbraw/zinc/33/77/22/210337722.db2.gz OSYRLHWSVJFNBB-UHFFFAOYSA-O 1 0 331.395 3.482 40 30 EGEBRO C[C@@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)c1ccc(Br)cc1 ZINC000000235781 452543723 /nfs/dbraw/zinc/54/37/23/452543723.db2.gz VECVVFWDMWKASS-SFWGKQECSA-N 1 0 339.233 3.322 40 30 EGEBRO CC(C)[NH2+]C1CCN(c2ccc(C3OCCO3)c(Cl)c2C#N)CC1 ZINC000252509988 455818193 /nfs/dbraw/zinc/81/81/93/455818193.db2.gz YZOGCBQVINZGFQ-UHFFFAOYSA-N 1 0 349.862 3.224 40 30 EGEBRO C=C(C)C[NH+]1CCN(Cc2ccccc2OCc2ccccn2)CC1 ZINC000022912548 518605092 /nfs/dbraw/zinc/60/50/92/518605092.db2.gz CEKUHPLDKXBVPB-UHFFFAOYSA-N 1 0 337.467 3.354 40 30 EGEBRO Cc1ccc(S(=O)(=O)OC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000079436763 217224317 /nfs/dbraw/zinc/22/43/17/217224317.db2.gz PZKDDWLNFPJDCG-UHFFFAOYSA-N 1 0 345.464 3.365 40 30 EGEBRO C=C(Br)CN1CCC(C(=O)Nc2cccc(F)c2)CC1 ZINC000095431809 218373876 /nfs/dbraw/zinc/37/38/76/218373876.db2.gz QRNQIIPHCYHDEK-UHFFFAOYSA-N 1 0 341.224 3.385 40 30 EGEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCCCCC3)C(=O)O[C@@H]1C2 ZINC000012659734 453387958 /nfs/dbraw/zinc/38/79/58/453387958.db2.gz ZSUPEDHHNCWLCU-WHHPXKAQSA-N 1 0 347.499 3.389 40 30 biogenic EGEBRO CC(C)[N@H+](C)Cc1cncc2c1CCN(Cc1cccc(C#N)c1)C2 ZINC000096189466 454299658 /nfs/dbraw/zinc/29/96/58/454299658.db2.gz DXSTWPTZQMJPOD-UHFFFAOYSA-N 1 0 334.467 3.352 40 30 EGEBRO C=C(C)CN(C)C(=O)NCc1ccc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000096496817 454371223 /nfs/dbraw/zinc/37/12/23/454371223.db2.gz KPOYTSUONUNJDZ-IAGOWNOFSA-N 1 0 345.487 3.013 40 30 EGEBRO COc1cccc([C@]2(O)CC[C@@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@H]32)c1 ZINC000229941480 536915958 /nfs/dbraw/zinc/91/59/58/536915958.db2.gz LAKGZRJWGZDTEI-STZQEDGTSA-N 1 0 348.446 3.296 40 30 EGEBRO C[C@H](c1ccc(F)cc1)[N@H+](C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000040013638 213250016 /nfs/dbraw/zinc/25/00/16/213250016.db2.gz GXQSMQDVIZMXGE-KDOFPFPSSA-N 1 0 328.387 3.130 40 30 EGEBRO C=CCOc1ccc(NC(=S)NCCC[NH+]2CCCCC2)cc1 ZINC000225411053 241851115 /nfs/dbraw/zinc/85/11/15/241851115.db2.gz OMRRBMUUKWUVFI-UHFFFAOYSA-N 1 0 333.501 3.414 40 30 EGEBRO Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000079436754 217225101 /nfs/dbraw/zinc/22/51/01/217225101.db2.gz RVGMIUZKANUVAH-SFHVURJKSA-N 1 0 345.464 3.365 40 30 EGEBRO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccc(C#N)cc1 ZINC000000819095 452637747 /nfs/dbraw/zinc/63/77/47/452637747.db2.gz XOPQXGFYNAZYOE-UHFFFAOYSA-N 1 0 333.351 3.479 40 30 EGEBRO C=CCn1cc(C[N@H+]2CCCN(c3cccc(OC)c3)CC2)c(C)n1 ZINC000057811397 454148011 /nfs/dbraw/zinc/14/80/11/454148011.db2.gz JHPSUOIQWLDNLY-UHFFFAOYSA-N 1 0 340.471 3.098 40 30 EGEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000107751856 454772535 /nfs/dbraw/zinc/77/25/35/454772535.db2.gz WSIXJTYGUKJGEB-UXHICEINSA-N 1 0 331.456 3.269 40 30 EGEBRO N#Cc1ccc(C[NH2+]C2CCN(CCC(F)(F)F)CC2)c(F)c1 ZINC000180164287 455143127 /nfs/dbraw/zinc/14/31/27/455143127.db2.gz STWUZVGZLFHDLX-UHFFFAOYSA-N 1 0 329.341 3.204 40 30 EGEBRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=S)Nc2ccc(CC#N)cc2)C1 ZINC000225728004 456105402 /nfs/dbraw/zinc/10/54/02/456105402.db2.gz LWCGDSFJEXQZPG-HZPDHXFCSA-N 1 0 344.528 3.407 40 30 EGEBRO C#CCOc1cccc(C[N@@H+]2C[C@@H]3C(c4ccc(C)cc4)=NO[C@@H]3C2)c1 ZINC000072343270 216158840 /nfs/dbraw/zinc/15/88/40/216158840.db2.gz MYEGPJTXVIVWPW-LEWJYISDSA-N 1 0 346.430 3.242 40 30 EGEBRO C=C[C@@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000006896964 453006388 /nfs/dbraw/zinc/00/63/88/453006388.db2.gz SJTSZVLGFLZBFK-NHNDNAOHSA-N 1 0 339.459 3.318 40 30 EGEBRO Cc1cc(C2[N+](=O)[C@]3(CCCC/C3=N\O)N(O)C2(C)C)ccc1F ZINC000013098308 453444809 /nfs/dbraw/zinc/44/48/09/453444809.db2.gz BVXSBUUODABCCC-GMYFBSLISA-N 1 0 335.379 3.017 40 30 EGEBRO COc1cccc([C@]2(O)CC[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@@H]32)c1 ZINC000013568922 453471790 /nfs/dbraw/zinc/47/17/90/453471790.db2.gz LAKGZRJWGZDTEI-YUXAGFNASA-N 1 0 348.446 3.296 40 30 EGEBRO CC(C)(CNC(=O)c1cccc(C#N)c1)[N@@H+]1CCc2ccccc2C1 ZINC000025459728 453773969 /nfs/dbraw/zinc/77/39/69/453773969.db2.gz AEIRUEWMIMPHAM-UHFFFAOYSA-N 1 0 333.435 3.125 40 30 EGEBRO N#CCNC(=O)C[NH2+][C@H](c1ccccc1)c1cccc2ccccc21 ZINC000096455516 454357597 /nfs/dbraw/zinc/35/75/97/454357597.db2.gz DDBVKHQZNFEXJY-OAQYLSRUSA-N 1 0 329.403 3.159 40 30 EGEBRO CCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C ZINC000008687228 520027577 /nfs/dbraw/zinc/02/75/77/520027577.db2.gz KRXPUGLBXDGQMM-UHFFFAOYSA-N 1 0 328.498 3.173 40 30 EGEBRO 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]32)C1 ZINC000004028552 210102961 /nfs/dbraw/zinc/10/29/61/210102961.db2.gz CSUXALKSMYDBAB-QZSBMYPVSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO CC[NH+]1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000000353099 452568108 /nfs/dbraw/zinc/56/81/08/452568108.db2.gz RQVJKSOJPSFCCB-HMMYKYKNSA-N 1 0 338.411 3.487 40 30 EGEBRO Cc1cc(C2[N+](=O)[C@@]3(CCCC/C3=N\O)N(O)C2(C)C)ccc1F ZINC000013098307 453445385 /nfs/dbraw/zinc/44/53/85/453445385.db2.gz BVXSBUUODABCCC-WFVLPUPGSA-N 1 0 335.379 3.017 40 30 EGEBRO CCN(CC)C(=O)C[N@@+](C)(Cc1ccccc1)c1cc(C)nc(C)n1 ZINC000247663513 455634988 /nfs/dbraw/zinc/63/49/88/455634988.db2.gz UWHJRCBIBKHUSD-XMMPIXPASA-N 1 0 341.479 3.099 40 30 EGEBRO C=C(C)C[C@H](C)C(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000253431266 455847999 /nfs/dbraw/zinc/84/79/99/455847999.db2.gz OTGQLFMUXZVGHY-KRWDZBQOSA-N 1 0 325.456 3.263 40 30 EGEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1C1CCCC1 ZINC000225871940 456106698 /nfs/dbraw/zinc/10/66/98/456106698.db2.gz NVVOSANUAWAWOO-UHFFFAOYSA-N 1 0 349.482 3.379 40 30 EGEBRO COc1cc(N[C@@H]2CCC[N@@H+]([C@H]3CC[C@H](C#N)C3)C2)cc(OC)c1 ZINC000332360530 457355264 /nfs/dbraw/zinc/35/52/64/457355264.db2.gz UXHNQNAJGZMBJB-UXLLHSPISA-N 1 0 329.444 3.272 40 30 EGEBRO C=CCc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000004173839 519139378 /nfs/dbraw/zinc/13/93/78/519139378.db2.gz BUXZZUGYOMPIKM-BQFCYCMXSA-N 1 0 333.472 3.426 40 30 EGEBRO CC1CC[NH+](C[C@@H]2C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]24)CC1 ZINC000004062807 210112410 /nfs/dbraw/zinc/11/24/10/210112410.db2.gz AHWYTPJLSKLEDB-WHCUZVCWSA-N 1 0 347.499 3.244 40 30 biogenic EGEBRO COc1ccc2[nH]c([C@H]3CC[N@H+](Cc4cccc(C#N)c4)C3)nc2c1 ZINC000035446741 213029114 /nfs/dbraw/zinc/02/91/14/213029114.db2.gz NOVKQCMPPSTATN-INIZCTEOSA-N 1 0 332.407 3.433 40 30 biogenic,in-vitro EGEBRO C[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)C1 ZINC000229994715 287355021 /nfs/dbraw/zinc/35/50/21/287355021.db2.gz HCQODXJXLKLAFK-KJZYVHILSA-N 1 0 347.499 3.245 40 30 biogenic EGEBRO CCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000000341244 452566004 /nfs/dbraw/zinc/56/60/04/452566004.db2.gz ISTLFIQBNBWVQL-JSFADZTLSA-N 1 0 328.456 3.278 40 30 EGEBRO C=CCc1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1OC ZINC000010540993 453295789 /nfs/dbraw/zinc/29/57/89/453295789.db2.gz NMLFVKOTWAGZKL-UHFFFAOYSA-N 1 0 330.472 3.276 40 30 EGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4C[C@@H](C)O[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703263 453658938 /nfs/dbraw/zinc/65/89/38/453658938.db2.gz CNUKCRQWTYDAEH-KEUIEQCUSA-N 1 0 347.499 3.410 40 30 biogenic EGEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1cccc3cccnc31)C2 ZINC000096071451 454278869 /nfs/dbraw/zinc/27/88/69/454278869.db2.gz GNCLBDFLSICPHS-NRFANRHFSA-N 1 0 335.451 3.491 40 30 EGEBRO O/N=C1\[C@H]([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100965306 454468482 /nfs/dbraw/zinc/46/84/82/454468482.db2.gz JJFZNGPATRNWJU-AJNLPBSFSA-N 1 0 334.847 3.252 40 30 EGEBRO C[NH+]=C(NC[C@@H]1CC=CCC1)N(C)Cc1csc([C@@H](C)OC)n1 ZINC000156300948 455102554 /nfs/dbraw/zinc/10/25/54/455102554.db2.gz QTDXFPZUEJCWNM-ZIAGYGMSSA-N 1 0 336.505 3.214 40 30 EGEBRO CC(C)COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000004973979 519750398 /nfs/dbraw/zinc/75/03/98/519750398.db2.gz ZCGXPPMGQSXPBJ-HLIPFELVSA-N 1 0 340.528 3.493 40 30 EGEBRO CN(C)c1cc[n+](CC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000004129517 522123780 /nfs/dbraw/zinc/12/37/80/522123780.db2.gz JNTNYGUMTXUATO-UHFFFAOYSA-N 1 0 332.427 3.405 40 30 EGEBRO O=C1c2ccccc2C(=O)C1=C1C=CN(CC[NH+]2CCCCC2)C=C1 ZINC000002024833 280331158 /nfs/dbraw/zinc/33/11/58/280331158.db2.gz PJDWXYUHJJXSKQ-UHFFFAOYSA-N 1 0 334.419 3.191 40 30 EGEBRO N#Cc1ccccc1NC(=O)CC[NH+]1CCC(c2ccc(O)cc2)CC1 ZINC000032891656 453895331 /nfs/dbraw/zinc/89/53/31/453895331.db2.gz MPLIBZTVMAQWCH-UHFFFAOYSA-N 1 0 349.434 3.472 40 30 EGEBRO N#Cc1cccc(C[N@@H+]2CCc3ncnc(-c4ccncc4)c3CC2)c1 ZINC000096187631 454300233 /nfs/dbraw/zinc/30/02/33/454300233.db2.gz XOMMGOQSYXZOGZ-UHFFFAOYSA-N 1 0 341.418 3.011 40 30 EGEBRO CC[N@@H+]1CC[C@@H](CNC(=O)c2ccccc2Oc2ccccc2C#N)C1 ZINC000096496469 454370566 /nfs/dbraw/zinc/37/05/66/454370566.db2.gz SYPCTGXFYPJNMY-INIZCTEOSA-N 1 0 349.434 3.422 40 30 EGEBRO CC[N@@H+]1CCCN(C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1 ZINC000091174772 454400672 /nfs/dbraw/zinc/40/06/72/454400672.db2.gz NUQZTRCAOISTGH-UHFFFAOYSA-N 1 0 348.450 3.041 40 30 EGEBRO Cc1cc(C(=O)N[C@@H]2CCN(C)[C@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857053 456951563 /nfs/dbraw/zinc/95/15/63/456951563.db2.gz YUEJAMIHGZZWKY-CVEARBPZSA-N 1 0 348.809 3.328 40 30 EGEBRO C=CC[NH+]1CCC(Nc2nc(CCC)nc3c(C)nn(CC)c32)CC1 ZINC000226743779 534846928 /nfs/dbraw/zinc/84/69/28/534846928.db2.gz IMIDRDUZKBPLQY-UHFFFAOYSA-N 1 0 342.491 3.169 40 30 EGEBRO