smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1 ZINC000020717319 202052244 /nfs/dbraw/zinc/05/22/44/202052244.db2.gz QPOVQDOJQVNDDT-UHFFFAOYSA-N 1 0 347.375 -0.032 50 0 EBAARO COCCn1c(CN2CCN(C(C)=O)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244716211 243065598 /nfs/dbraw/zinc/06/55/98/243065598.db2.gz LKPWFWNTURDBPQ-OKILXGFUSA-N 1 0 336.440 -0.207 50 0 EBAARO Cc1cc(N2CCN(CCCS(=O)(=O)N(C)C)CC2)nc(N)[nH+]1 ZINC000243919589 243033496 /nfs/dbraw/zinc/03/34/96/243033496.db2.gz BPJQLSFDNODUEK-UHFFFAOYSA-N 1 0 342.469 -0.229 50 0 EBAARO Nc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCN(C(=O)c3nc[nH]n3)CC2)n1 ZINC000244652071 243049265 /nfs/dbraw/zinc/04/92/65/243049265.db2.gz GZFIMYOYKYHOCM-AOOOYVTPSA-N 1 0 343.395 -0.656 50 0 EBAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)CCNS(C)(=O)=O)CC1 ZINC000069741447 203045233 /nfs/dbraw/zinc/04/52/33/203045233.db2.gz YCAKRJOYBRFGLI-LBPRGKRZSA-N 1 0 335.470 -0.523 50 0 EBAARO CN1CCC2(CC1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCC[N@@H+]2C ZINC000071315554 203091624 /nfs/dbraw/zinc/09/16/24/203091624.db2.gz WNNJIQRUUOZWCC-LBPRGKRZSA-N 1 0 337.424 -0.787 50 0 EBAARO CS(=O)(=O)N1CCCN(c2ncnc3c2CC[NH2+]CC3)CC1 ZINC000072479806 203233335 /nfs/dbraw/zinc/23/33/35/203233335.db2.gz IBJCZTAEYLBWLL-UHFFFAOYSA-N 1 0 325.438 -0.364 50 0 EBAARO Cn1cnnc1SCCNC(=O)CCc1cc2n(n1)CC[NH2+]C2 ZINC000072469965 203228949 /nfs/dbraw/zinc/22/89/49/203228949.db2.gz AINMLAWBPZMLLC-UHFFFAOYSA-N 1 0 335.437 -0.044 50 0 EBAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3=NN(C)C(=O)CC3)CC[C@H]21 ZINC000072476498 203231584 /nfs/dbraw/zinc/23/15/84/203231584.db2.gz DBPYTIPUVITVMP-GXTWGEPZSA-N 1 0 349.435 -0.347 50 0 EBAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CCc3nc(N)n[nH]3)CC[C@H]21 ZINC000072425776 203221855 /nfs/dbraw/zinc/22/18/55/203221855.db2.gz GIDORDZZOBRRNK-NWDGAFQWSA-N 1 0 349.439 -0.622 50 0 EBAARO O[C@@]1(CNCc2noc(-c3ccc4c(c3)OCO4)n2)C[NH2+]CCOC1 ZINC000077338007 203381496 /nfs/dbraw/zinc/38/14/96/203381496.db2.gz ABQUNTAMTCAEFS-MRXNPFEDSA-N 1 0 348.359 -0.094 50 0 EBAARO C[NH2+]CC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077392688 203385750 /nfs/dbraw/zinc/38/57/50/203385750.db2.gz PXJLMVFKVPQZSN-KGLIPLIRSA-N 1 0 338.433 -0.889 50 0 EBAARO C[C@@H](NC(=O)c1cn(CCN2CC[NH2+]CC2)nn1)c1ccncn1 ZINC000077406193 203386522 /nfs/dbraw/zinc/38/65/22/203386522.db2.gz FRHTVCGMHQTJOA-GFCCVEGCSA-N 1 0 330.396 -0.536 50 0 EBAARO [NH3+]CCn1cc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)nn1 ZINC000077458446 203389142 /nfs/dbraw/zinc/38/91/42/203389142.db2.gz QHOGDZXPZNYSHA-LBPRGKRZSA-N 1 0 330.396 -0.327 50 0 EBAARO O=C(NC[C@@H](O)c1ccncc1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077470341 203389973 /nfs/dbraw/zinc/38/99/73/203389973.db2.gz BEFICUAVZNMHJZ-OAHLLOKOSA-N 1 0 345.407 -0.958 50 0 EBAARO CC[NH+](CC)C[C@@H](O)CN1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000089967919 203606892 /nfs/dbraw/zinc/60/68/92/203606892.db2.gz BKNANWYXPYNTHJ-OAHLLOKOSA-N 1 0 348.513 -0.353 50 0 EBAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCCNC(=O)NC(C(N)=O)C(N)=O)C1 ZINC000045441020 204323276 /nfs/dbraw/zinc/32/32/76/204323276.db2.gz QXINEPNIGYZLPX-PHIMTYICSA-N 1 0 327.429 -0.617 50 0 EBAARO NC(=O)c1ccc(NC(=O)CN2CCN([C@@H]3CC[NH2+]C3)CC2)cc1 ZINC000244608548 205112177 /nfs/dbraw/zinc/11/21/77/205112177.db2.gz FEMAMPXUADFVRL-OAHLLOKOSA-N 1 0 331.420 -0.297 50 0 EBAARO CC(=O)N1CCC[N@@H+]([C@@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000229918576 375963228 /nfs/dbraw/zinc/96/32/28/375963228.db2.gz WLPDLCIRVCYQAH-GXTWGEPZSA-N 1 0 332.470 -0.851 50 0 EBAARO O=C(Cn1ncc(N2CC[NH2+]CC2)cc1=O)NCCC[C@H]1CCOC1 ZINC000019842282 376004316 /nfs/dbraw/zinc/00/43/16/376004316.db2.gz ICAVHEOCEJBOLP-AWEZNQCLSA-N 1 0 349.435 -0.414 50 0 EBAARO CC[C@]1(C)NC(=O)N(NC(=O)C[NH2+][C@@H]2CCc3nc(C)nn3C2)C1=O ZINC000072268047 376025587 /nfs/dbraw/zinc/02/55/87/376025587.db2.gz WQUHBRMIZDOAMZ-BMIGLBTASA-N 1 0 349.395 -0.757 50 0 EBAARO CCN1C(=O)N(CC(N)=O)C(=O)C12CC[NH+]([C@H](C)COC)CC2 ZINC000014749889 375983766 /nfs/dbraw/zinc/98/37/66/375983766.db2.gz BHDTXDDPZLFURU-LLVKDONJSA-N 1 0 326.397 -0.375 50 0 EBAARO Cc1nn2cc(CNC(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)nc2s1 ZINC000055089293 376164004 /nfs/dbraw/zinc/16/40/04/376164004.db2.gz WLJDPSZAEWSZPU-JTQLQIEISA-N 1 0 336.421 -0.087 50 0 EBAARO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 ZINC000058595772 376183989 /nfs/dbraw/zinc/18/39/89/376183989.db2.gz RJYHFKAPPJPLPU-UHFFFAOYSA-N 1 0 332.470 -0.187 50 0 EBAARO CCn1c(CC2CCN(C(=O)[C@@H]3C[NH2+]CCO3)CC2)nn(C)c1=O ZINC000067805783 376250308 /nfs/dbraw/zinc/25/03/08/376250308.db2.gz DYMGLLYNWBZXIT-ZDUSSCGKSA-N 1 0 337.424 -0.629 50 0 EBAARO CCn1c(=O)[nH]nc1C1CCN(C(=O)c2cn(CC[NH3+])nn2)CC1 ZINC000067934259 376252374 /nfs/dbraw/zinc/25/23/74/376252374.db2.gz IQUFRFYFDUMRDW-UHFFFAOYSA-N 1 0 334.384 -0.839 50 0 EBAARO O=C1N(Cc2ccc(F)c(F)c2)CCC[C@@]1(O)C[NH2+]C(CO)CO ZINC000067947754 376252892 /nfs/dbraw/zinc/25/28/92/376252892.db2.gz HMQBPFNPJYLMPU-MRXNPFEDSA-N 1 0 344.358 -0.239 50 0 EBAARO CN(CCC(=O)N[C@H]1C[N@H+](CCO)C[C@@H]1C1CC1)S(C)(=O)=O ZINC000091603697 376444206 /nfs/dbraw/zinc/44/42/06/376444206.db2.gz IFPPEKZNZSOBQI-OLZOCXBDSA-N 1 0 333.454 -0.913 50 0 EBAARO [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(S(=O)(=O)c1cccnc1)CC2 ZINC000091636096 376446663 /nfs/dbraw/zinc/44/66/63/376446663.db2.gz KVSRYKGDHLNWSH-KGLIPLIRSA-N 1 0 341.433 -0.039 50 0 EBAARO Cn1nncc1S(=O)(=O)NCc1ccncc1OCC[NH+](C)C ZINC000341643647 378301711 /nfs/dbraw/zinc/30/17/11/378301711.db2.gz WJURJLWMBZULJP-UHFFFAOYSA-N 1 0 340.409 -0.371 50 0 EBAARO CCOC(=O)[C@H](C)[C@H](C)[NH2+][C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000253396954 379109422 /nfs/dbraw/zinc/10/94/22/379109422.db2.gz WMKSFQZGRKUUKF-RHYQMDGZSA-N 1 0 334.438 -0.145 50 0 EBAARO NC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(c3ncccn3)CC2)C1 ZINC000007448191 379151897 /nfs/dbraw/zinc/15/18/97/379151897.db2.gz XTLFKJAGEYZALE-CYBMUJFWSA-N 1 0 332.408 -0.678 50 0 EBAARO O=C(C[NH2+][C@H]1CCCN(c2cccnn2)C1)N[C@@H]1CCCCNC1=O ZINC000071859700 379356840 /nfs/dbraw/zinc/35/68/40/379356840.db2.gz LEVPPMYARCWOGT-UONOGXRCSA-N 1 0 346.435 -0.180 50 0 EBAARO CS(=O)(=O)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000096121348 379529370 /nfs/dbraw/zinc/52/93/70/379529370.db2.gz WUOIIADNAYEHRA-UHFFFAOYSA-N 1 0 327.410 -0.605 50 0 EBAARO CC(=O)N1CCCN([C@H]2C[N@@H+](CCCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000089937248 379751214 /nfs/dbraw/zinc/75/12/14/379751214.db2.gz UXRYYPBARRHLCB-ZFWWWQNUSA-N 1 0 346.497 -0.461 50 0 EBAARO CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)CC1 ZINC000047105478 381445266 /nfs/dbraw/zinc/44/52/66/381445266.db2.gz VBJNFXUSCMLFCK-CHWSQXEVSA-N 1 0 330.454 -0.100 50 0 EBAARO CCC[NH+]1CCN(c2nc3c(N)ncn(C[C@H](O)CO)c-3n2)CC1 ZINC000001507681 381595902 /nfs/dbraw/zinc/59/59/02/381595902.db2.gz YSJNFJLUVKZXRZ-NSHDSACASA-N 1 0 335.412 -0.755 50 0 EBAARO C[N@@H+]1CC2(C[C@@H]1C(=O)N1CCOCC1)CCN(S(C)(=O)=O)CC2 ZINC000169787105 382132968 /nfs/dbraw/zinc/13/29/68/382132968.db2.gz IDRANIYQRJAPAW-CYBMUJFWSA-N 1 0 345.465 -0.409 50 0 EBAARO CS(=O)(=O)NCc1cc2n(n1)CCN(C[C@H]1CCC[NH2+]C1)C2 ZINC000299784237 258091867 /nfs/dbraw/zinc/09/18/67/258091867.db2.gz JFUXEDJZMOARCZ-LBPRGKRZSA-N 1 0 327.454 -0.253 50 0 EBAARO COc1ccc(C(=O)N2CCC(C(=O)N[C@@H]3C[NH2+]C[C@H]3O)CC2)cc1 ZINC000299790599 258096133 /nfs/dbraw/zinc/09/61/33/258096133.db2.gz BRNPBKCNNAADHS-HZPDHXFCSA-N 1 0 347.415 -0.004 50 0 EBAARO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](C)C)C(=O)CO2 ZINC000035376870 132389521 /nfs/dbraw/zinc/38/95/21/132389521.db2.gz XWLTUKORORMVRB-UHFFFAOYSA-N 1 0 348.403 -0.208 50 0 EBAARO O=c1cc(C[NH+](CCO)CCO)[nH]c2nc(-c3ccccc3)nn21 ZINC000101747174 419176399 /nfs/dbraw/zinc/17/63/99/419176399.db2.gz TWEAEQCBSTXENC-UHFFFAOYSA-N 1 0 329.360 -0.129 50 0 EBAARO NC(=O)[C@@H]1CC[N@H+](CC(=O)NCCc2ccc3c(c2)OCCO3)C1 ZINC000048035741 419230927 /nfs/dbraw/zinc/23/09/27/419230927.db2.gz BSPQJSZNSFFVNI-CYBMUJFWSA-N 1 0 333.388 -0.076 50 0 EBAARO Cc1ccc(=O)n(CC(=O)N[C@@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)n1 ZINC000240824949 419270071 /nfs/dbraw/zinc/27/00/71/419270071.db2.gz QMOZBBWPMVWQKN-CKEIUWERSA-N 1 0 334.420 -0.193 50 0 EBAARO C[NH+](C)CCn1ccc(NC(=O)N2CCC[C@H]2CS(N)(=O)=O)n1 ZINC000330702143 421193328 /nfs/dbraw/zinc/19/33/28/421193328.db2.gz JPJJACUGAZTGPJ-NSHDSACASA-N 1 0 344.441 -0.271 50 0 EBAARO Cc1cc(C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000153294365 262512249 /nfs/dbraw/zinc/51/22/49/262512249.db2.gz AJAZVYXOBRGXCR-GHMZBOCLSA-N 1 0 345.403 -0.237 50 0 EBAARO CN(C(=O)CSc1nc(N)cc(N)[nH+]1)[C@@H]1CCS(=O)(=O)C1 ZINC000008157268 276726781 /nfs/dbraw/zinc/72/67/81/276726781.db2.gz SHSRNZDFJTZTIG-SSDOTTSWSA-N 1 0 331.423 -0.621 50 0 EBAARO CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]([NH3+])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000020310473 278219243 /nfs/dbraw/zinc/21/92/43/278219243.db2.gz ZRAWPYYLRZSVEU-ODXJTPSBSA-N 1 0 347.320 -0.972 50 0 EBAARO Cc1csc(NC(=O)C(=O)N2CCO[C@]3(C2)C[NH2+]CCOC3)n1 ZINC000072143062 281721030 /nfs/dbraw/zinc/72/10/30/281721030.db2.gz XQQFTWUJHDGOCT-AWEZNQCLSA-N 1 0 340.405 -0.393 50 0 EBAARO CN(C)S(=O)(=O)CCNC(=O)Cn1nccc1[C@H]1CCC[NH2+]C1 ZINC000426386337 289245592 /nfs/dbraw/zinc/24/55/92/289245592.db2.gz NHYTZAFQRMALIR-LBPRGKRZSA-N 1 0 343.453 -0.642 50 0 EBAARO COc1ccc([C@H]2CN(C(=O)CCNS(C)(=O)=O)C[C@@H]2[NH3+])cc1 ZINC000091254667 295250151 /nfs/dbraw/zinc/25/01/51/295250151.db2.gz JPZRVPAKECQIGA-KGLIPLIRSA-N 1 0 341.433 -0.112 50 0 EBAARO CN1CC[C@]2(CN(C(=O)CCn3cncn3)CC[N@@H+]2C)CCC1=O ZINC000095508420 649973313 /nfs/dbraw/zinc/97/33/13/649973313.db2.gz PFWHUARSBWVPRA-INIZCTEOSA-N 1 0 334.424 -0.177 50 0 EBAARO Cc1ncc2c(c1CNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)CC[NH2+]C2 ZINC000072432348 719403285 /nfs/dbraw/zinc/40/32/85/719403285.db2.gz AWRMAOFYXPEAFC-UHFFFAOYSA-N 1 0 343.387 -0.420 50 0 EBAARO COC1CCN(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000824300281 1127727815 /nfs/dbraw/zinc/72/78/15/1127727815.db2.gz HYCNSBZJBCELOK-ZDUSSCGKSA-N 1 0 335.470 -0.222 50 0 EBAARO COCCC[N@@H+]1CC[C@@H](CNS(=O)(=O)N2CCN(C)CC2)C1 ZINC000824390229 1127727849 /nfs/dbraw/zinc/72/78/49/1127727849.db2.gz XKVSCMBCKXNDQS-AWEZNQCLSA-N 1 0 334.486 -0.573 50 0 EBAARO COCC[N@@H+]1CC[C@H](CNC(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC000824412426 1127728470 /nfs/dbraw/zinc/72/84/70/1127728470.db2.gz PSDBXHZSNXNTGF-LLVKDONJSA-N 1 0 326.397 -0.599 50 0 EBAARO CNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCC[N@H+](CCO)C2)cn1 ZINC000585087719 1128138560 /nfs/dbraw/zinc/13/85/60/1128138560.db2.gz KPTGVWGOSOKAKC-LBPRGKRZSA-N 1 0 342.421 -0.824 50 0 EBAARO CN1CCN([PH+](N2CCN(C)CC2)N2CCN(C)CC2)CC1 ZINC000095100082 282958274 /nfs/dbraw/zinc/95/82/74/282958274.db2.gz VCQVIFAEXZABCN-UHFFFAOYSA-N 1 0 328.445 -0.045 50 0 EBAARO Cn1cc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)c(=O)[nH]c1=O ZINC000216468098 241194985 /nfs/dbraw/zinc/19/49/85/241194985.db2.gz KPKOZVJOMIDBIZ-LBPRGKRZSA-N 1 0 336.392 -0.600 50 0 EBAARO CC1CC[NH+](C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000000386924 201468099 /nfs/dbraw/zinc/46/80/99/201468099.db2.gz XEIBGARSHKZHCX-GFCCVEGCSA-N 1 0 335.408 -0.474 50 0 biogenic EBAARO CS(=O)(=O)NC1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000220244951 241435721 /nfs/dbraw/zinc/43/57/21/241435721.db2.gz ISLKHLNMRPIQBV-UHFFFAOYSA-N 1 0 340.453 -0.219 50 0 EBAARO CS(=O)(=O)N1CCN(C(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)CC1 ZINC000229816478 242203669 /nfs/dbraw/zinc/20/36/69/242203669.db2.gz VBJNFXUSCMLFCK-STQMWFEESA-N 1 0 330.454 -0.100 50 0 EBAARO Cn1c(=O)c2cc(C(=O)N3CCC([NH+](C)C)CC3)cnc2n(C)c1=O ZINC000065465126 202851475 /nfs/dbraw/zinc/85/14/75/202851475.db2.gz WEAJJCMZBHMLOM-UHFFFAOYSA-N 1 0 345.403 -0.202 50 0 EBAARO O=C(CN1CCN(C(=O)C[NH+]2CCCC2)CC1)NC[C@@H]1CCCO1 ZINC000069627449 203029145 /nfs/dbraw/zinc/02/91/45/203029145.db2.gz VKLQDRKOSZUFOI-HNNXBMFYSA-N 1 0 338.452 -0.478 50 0 EBAARO CC[C@]1(C)NC(=O)N(NC(=O)C[NH2+][C@H](C)Cn2cc(C)cn2)C1=O ZINC000069808104 203051637 /nfs/dbraw/zinc/05/16/37/203051637.db2.gz XQLYIUHWEMTSKE-ABAIWWIYSA-N 1 0 336.396 -0.079 50 0 EBAARO [NH3+]C1(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)CCC1 ZINC000071749793 203106953 /nfs/dbraw/zinc/10/69/53/203106953.db2.gz XPWUQUOHPKYAQP-GJZGRUSLSA-N 1 0 345.447 -0.343 50 0 EBAARO CN1CC[NH+]([C@@H]2CCN(c3nnnn3-c3ccccc3)C[C@H]2O)CC1 ZINC000071761511 203109389 /nfs/dbraw/zinc/10/93/89/203109389.db2.gz JHMNSIZUBUSISA-HZPDHXFCSA-N 1 0 343.435 -0.151 50 0 EBAARO CN(C)S(=O)(=O)NCCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000071856545 203130108 /nfs/dbraw/zinc/13/01/08/203130108.db2.gz LLCDXIURMPIPEC-UHFFFAOYSA-N 1 0 342.469 -0.225 50 0 EBAARO C[NH+](C)CC(=O)N1CCN(c2cc(N3CCC[C@@H]3CO)ncn2)CC1 ZINC000072276098 203189323 /nfs/dbraw/zinc/18/93/23/203189323.db2.gz HRMGSXYHMXMTHG-CQSZACIVSA-N 1 0 348.451 -0.352 50 0 EBAARO CCN1C(=O)NC(=O)C12CCN(Cc1cc3n(n1)CC[NH2+]C3)CC2 ZINC000072168009 203180417 /nfs/dbraw/zinc/18/04/17/203180417.db2.gz ONWUUSLNJBBYSV-UHFFFAOYSA-N 1 0 332.408 -0.107 50 0 EBAARO Cn1nnnc1SCCNC(=O)CCc1cc2n(n1)CC[NH2+]C2 ZINC000072409059 203216023 /nfs/dbraw/zinc/21/60/23/203216023.db2.gz LSKSZQZIFBHFED-UHFFFAOYSA-N 1 0 336.425 -0.649 50 0 EBAARO 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347.419 -0.485 50 0 EBAARO Cc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1)C2 ZINC000091745348 376446720 /nfs/dbraw/zinc/44/67/20/376446720.db2.gz WFKGWOCLFYAWRV-LLVKDONJSA-N 1 0 333.392 -0.872 50 0 EBAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1c1cc(CC)nc(N2CCOCC2)n1 ZINC000092019819 376449441 /nfs/dbraw/zinc/44/94/41/376449441.db2.gz HDUUHDDZFZVSLA-JSGCOSHPSA-N 1 0 348.451 -0.082 50 0 EBAARO O=C(CN1C(=O)CNC1=O)N1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000092045787 376449782 /nfs/dbraw/zinc/44/97/82/376449782.db2.gz BLGLZQPVOIGIBO-UHFFFAOYSA-N 1 0 342.399 -0.150 50 0 EBAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)c1ccnn1CC ZINC000092099215 376450310 /nfs/dbraw/zinc/45/03/10/376450310.db2.gz DLAAAHYNFLGOFX-RYUDHWBXSA-N 1 0 343.453 -0.138 50 0 EBAARO C[NH+](C)CCN1C[C@H](C(=O)NCCc2nnc(N)s2)CC1=O ZINC000095381980 376475360 /nfs/dbraw/zinc/47/53/60/376475360.db2.gz KTAWLHROABYKIZ-SECBINFHSA-N 1 0 326.426 -0.811 50 0 EBAARO CC(=O)N1CCC([N@@H+]2CCN(CCc3cn[nH]c3)C[C@H](O)C2)CC1 ZINC000097655462 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CC(C)n1c(CN2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026518 275781239 /nfs/dbraw/zinc/78/12/39/275781239.db2.gz WPPYEBOUPMCWMX-UHFFFAOYSA-N 1 0 334.424 -0.238 50 0 EBAARO C[C@@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 ZINC000237438094 288703467 /nfs/dbraw/zinc/70/34/67/288703467.db2.gz JBXBXCIKPXMMNL-RKDXNWHRSA-N 1 0 338.389 -0.283 50 0 EBAARO NC(=O)C[NH+]1CCC2(CCN(S(=O)(=O)C3CC3)C[C@@H]2CO)CC1 ZINC000097553422 303250424 /nfs/dbraw/zinc/25/04/24/303250424.db2.gz YQDFYRXZXBZHHI-GFCCVEGCSA-N 1 0 345.465 -0.640 50 0 EBAARO Nc1n[nH]c(CCC(=O)N2C[C@@H](CO)C[C@H](C[NH+]3CCCC3)C2)n1 ZINC000091548444 527549590 /nfs/dbraw/zinc/54/95/90/527549590.db2.gz NLQLZOUBZRNKKF-OLZOCXBDSA-N 1 0 336.440 -0.128 50 0 EBAARO CCS(=O)(=O)NC[C@@H](C)[NH+]1CCC2(CC1)CN(C)C(=O)CO2 ZINC000670436798 546007436 /nfs/dbraw/zinc/00/74/36/546007436.db2.gz IEJYTSXPSKDPRT-GFCCVEGCSA-N 1 0 333.454 -0.363 50 0 EBAARO CN1CC[C@@]2(CN(C(=O)CCn3cncn3)CC[N@@H+]2C)CCC1=O ZINC000095508421 649973566 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349.456 -0.249 50 0 EBAARO Cc1cccc(N2CCN(CC(=O)N[C@@H]3CC[NH2+]C[C@H]3O)CC2)c1 ZINC000077420644 376342826 /nfs/dbraw/zinc/34/28/26/376342826.db2.gz GSBUGGRFWJBBEI-IAGOWNOFSA-N 1 0 332.448 -0.044 50 0 EBAARO Cc1ncc(CC(=O)N2CCN([C@H]3C[NH+]4CCC3CC4)CC2)c(=O)[nH]1 ZINC000077516081 376345244 /nfs/dbraw/zinc/34/52/44/376345244.db2.gz NCKAQTPEYDWLMZ-INIZCTEOSA-N 1 0 345.447 -0.141 50 0 EBAARO [NH3+]CCn1cc(C(=O)N2CCNC(=O)[C@H]2c2cccc(F)c2)nn1 ZINC000077504496 376346156 /nfs/dbraw/zinc/34/61/56/376346156.db2.gz YBDGMPPWHAMLMV-CYBMUJFWSA-N 1 0 332.339 -0.311 50 0 EBAARO CN1CCC[N@H+](C[C@H]2C[C@H](CO)CN(C(=O)c3cn[nH]n3)C2)CC1 ZINC000091943206 376449272 /nfs/dbraw/zinc/44/92/72/376449272.db2.gz YHSFNTKPHGPFGH-KGLIPLIRSA-N 1 0 336.440 -0.487 50 0 EBAARO Cn1nc2n(c1=O)C[C@@H](C(=O)N1CC[NH+](C3CCOCC3)CC1)CC2 ZINC000220449233 378470204 /nfs/dbraw/zinc/47/02/04/378470204.db2.gz FMFMBMQNIIBUGW-ZDUSSCGKSA-N 1 0 349.435 -0.533 50 0 EBAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CCN(CCn3cccc3)CC2)C1 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1 0 341.437 -0.041 50 0 EBAARO O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299745045 379561017 /nfs/dbraw/zinc/56/10/17/379561017.db2.gz VTCSDJRCOGQDFY-RWMBFGLXSA-N 1 0 325.434 -0.040 50 0 EBAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 ZINC000076058204 379749010 /nfs/dbraw/zinc/74/90/10/379749010.db2.gz YABKYKCRJCWSGX-PELKAZGASA-N 1 0 338.389 -0.555 50 0 EBAARO O=C1CNC(=O)N1CCC[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058345486 379711997 /nfs/dbraw/zinc/71/19/97/379711997.db2.gz CPQQCSNDWGFUQM-UHFFFAOYSA-N 1 0 335.408 -0.003 50 0 EBAARO CC(=O)N1CCN(C(=O)[C@H](C)N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)CC1 ZINC000071864443 380007348 /nfs/dbraw/zinc/00/73/48/380007348.db2.gz NHWPTFYJKMDZSU-ZNMIVQPWSA-N 1 0 340.468 -0.548 50 0 EBAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2nc3ccccn3c2=O)C1 ZINC000044908857 380562072 /nfs/dbraw/zinc/56/20/72/380562072.db2.gz MEGCZWVPZFEGBQ-CQSZACIVSA-N 1 0 347.419 -0.031 50 0 EBAARO O=C(c1nc[nH]n1)N1CCN(C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)CC1 ZINC000063855813 380736375 /nfs/dbraw/zinc/73/63/75/380736375.db2.gz WOYCKEDMLNPVBX-RHSMWYFYSA-N 1 0 348.451 -0.058 50 0 EBAARO CC[C@@H]1CN(CC(=O)N2CCN(C(C)=O)CC2)CC[N@@H+]1C[C@H](C)O ZINC000106868212 381608849 /nfs/dbraw/zinc/60/88/49/381608849.db2.gz NLRWMKPORDOZHX-GOEBONIOSA-N 1 0 340.468 -0.546 50 0 EBAARO COCC[NH+]1CCC(CNC(=O)CN2C(=O)CN(C)C2=O)CC1 ZINC000089374845 381659093 /nfs/dbraw/zinc/65/90/93/381659093.db2.gz ULPYCNGNDOILFS-UHFFFAOYSA-N 1 0 326.397 -0.645 50 0 EBAARO C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000580452672 381755994 /nfs/dbraw/zinc/75/59/94/381755994.db2.gz CGPCBIKBDWCDQF-CVEARBPZSA-N 1 0 347.415 -0.055 50 0 EBAARO COCC[N@@H+]1CCCN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)CC1 ZINC000048251589 285015323 /nfs/dbraw/zinc/01/53/23/285015323.db2.gz RFZBHZFHEBIIFS-AWEZNQCLSA-N 1 0 347.481 -0.019 50 0 EBAARO CN(CC(=O)N1CC[C@@H]2OCc3cnnn3[C@H]2C1)C1CC[NH2+]CC1 ZINC000299781221 258089966 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EBAARO Cn1c(C[N@@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)cc(=O)n(C)c1=O ZINC000040540632 213343775 /nfs/dbraw/zinc/34/37/75/213343775.db2.gz BELNKIDIHDZNQQ-CYBMUJFWSA-N 1 0 334.420 -0.178 50 0 EBAARO C[NH+](C)C[C@H]1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1 ZINC000069629056 215508789 /nfs/dbraw/zinc/50/87/89/215508789.db2.gz JZQWBLWDNMLNEG-LLVKDONJSA-N 1 0 347.462 -0.094 50 0 EBAARO COc1ncc(CN2CC[NH2+][C@H](C(=O)NCc3ccncc3)C2)cn1 ZINC000072158954 216048177 /nfs/dbraw/zinc/04/81/77/216048177.db2.gz IHBCEJREPHBDMD-HNNXBMFYSA-N 1 0 342.403 -0.030 50 0 EBAARO [NH3+]CCC(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072430164 216221900 /nfs/dbraw/zinc/22/19/00/216221900.db2.gz IWORPHJOISAHMA-CABCVRRESA-N 1 0 337.445 -0.155 50 0 EBAARO COC(=O)[C@H]1CN(C(=O)CCc2cc3n(n2)CC[NH2+]C3)CCN1C ZINC000072440313 216234034 /nfs/dbraw/zinc/23/40/34/216234034.db2.gz PBGKVPMJHWQVFV-CQSZACIVSA-N 1 0 335.408 -0.766 50 0 EBAARO CCn1ncc(NC(=O)Cn2ncc(N3CC[NH+](C)CC3)cc2=O)n1 ZINC000020905866 376007981 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Cn1ncc2c1ncn(CC(=O)N[C@@H]1CC[N@@H+]3CCCC[C@H]13)c2=O ZINC000046998258 381373631 /nfs/dbraw/zinc/37/36/31/381373631.db2.gz AGXUEQRUISBWJD-CHWSQXEVSA-N 1 0 330.392 -0.127 50 0 EBAARO CC(=O)N1CCN(C(=O)[C@H](C)N2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)CC1 ZINC000247177921 381608688 /nfs/dbraw/zinc/60/86/88/381608688.db2.gz NHWPTFYJKMDZSU-ILXRZTDVSA-N 1 0 340.468 -0.548 50 0 EBAARO COCc1noc([C@@H]2C[N@H+](Cc3cc(C)nn3C)C[C@H]2C(N)=O)n1 ZINC000169791208 382132770 /nfs/dbraw/zinc/13/27/70/382132770.db2.gz CBKFTBVOSGPHPK-VXGBXAGGSA-N 1 0 334.380 -0.041 50 0 EBAARO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H]3CCOC3)CC2)C[C@@H](C)O1 ZINC000328812784 155192531 /nfs/dbraw/zinc/19/25/31/155192531.db2.gz FTACZZQSCRJMOM-RBSFLKMASA-N 1 0 347.481 -0.006 50 0 EBAARO CCS(=O)(=O)N1CCN(C(=O)C2([NH3+])Cc3ccccc3C2)CC1 ZINC000097019778 286665321 /nfs/dbraw/zinc/66/53/21/286665321.db2.gz AFAWEJMCICSNOQ-UHFFFAOYSA-N 1 0 337.445 -0.023 50 0 EBAARO NS(=O)(=O)CCCC(=O)N1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091678936 419025964 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C[C@](O)(C[C@@H](O)C[N@@H+]1CCC[C@H](N2CCNCC2=O)C1)C1CC1 ZINC000952876590 803809414 /nfs/dbraw/zinc/80/94/14/803809414.db2.gz CIQBOBXIVZEJID-UXLLHSPISA-N 1 0 325.453 -0.205 50 0 EBAARO O=c1n(C[C@H](O)CO)nc(CC2CC[NH2+]CC2)n1-c1ccccc1 ZINC000065408355 214899465 /nfs/dbraw/zinc/89/94/65/214899465.db2.gz HWJICVGBIOAUDA-HNNXBMFYSA-N 1 0 332.404 -0.071 50 0 EBAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCn1nnc2ccccc21 ZINC000067432935 215144859 /nfs/dbraw/zinc/14/48/59/215144859.db2.gz FHPSKNGFNJBQDZ-RISCZKNCSA-N 1 0 330.392 -0.114 50 0 EBAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)c1cnn(CC)c1 ZINC000067588171 215165075 /nfs/dbraw/zinc/16/50/75/215165075.db2.gz KHWUJYNWXAPSKN-YPMHNXCESA-N 1 0 343.453 -0.138 50 0 EBAARO CCn1c([C@@H]2CCC[NH2+]C2)nn(Cc2noc(C(=O)N(C)C)n2)c1=O ZINC000067674248 215178222 /nfs/dbraw/zinc/17/82/22/215178222.db2.gz VGDQRGUEUJHHCC-SNVBAGLBSA-N 1 0 349.395 -0.335 50 0 EBAARO CCn1c([C@H]2CCC[NH2+]C2)nn(Cc2noc(C(=O)N(C)C)n2)c1=O ZINC000067674249 215179826 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C[N@@H+]1CCc2nc[nH]c2C12CCN(C(=O)CN1C(=O)CNC1=O)CC2 ZINC000091547657 218020781 /nfs/dbraw/zinc/02/07/81/218020781.db2.gz DMNDTCUWHOWEIE-UHFFFAOYSA-N 1 0 346.391 -0.733 50 0 EBAARO C[NH+](C)CCCNC(=O)c1ccc(S(=O)(=O)N2CC(O)C2)cc1 ZINC000091817971 218070761 /nfs/dbraw/zinc/07/07/61/218070761.db2.gz BVULVDDFDSOCMY-UHFFFAOYSA-N 1 0 341.433 -0.267 50 0 EBAARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2 ZINC000091745432 218056903 /nfs/dbraw/zinc/05/69/03/218056903.db2.gz ISHKEVWVORTTNK-VXGBXAGGSA-N 1 0 336.392 -0.744 50 0 EBAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCc2nnnn2-c2ccccc2)C1 ZINC000092061525 218111344 /nfs/dbraw/zinc/11/13/44/218111344.db2.gz UDHRYCRGBOTOKE-LBPRGKRZSA-N 1 0 343.391 -0.524 50 0 EBAARO CC[NH+]1CCN([C@H](C)CNC(=O)Nc2cnn(CC(N)=O)c2)CC1 ZINC000065430232 379092086 /nfs/dbraw/zinc/09/20/86/379092086.db2.gz INJMIJSHCVRAHN-GFCCVEGCSA-N 1 0 337.428 -0.484 50 0 EBAARO C[C@@H]1CN(C[C@@H](O)C[NH+]2CCC(N3CCNC3=O)CC2)C[C@H](C)O1 ZINC000106864297 379154472 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-0.082 50 0 EBAARO CN(C1C[NH2+]C1)S(=O)(=O)c1ccccc1C(=O)N1CCOCC1 ZINC000585089202 1128138677 /nfs/dbraw/zinc/13/86/77/1128138677.db2.gz OGYQLVTYQLGBDV-UHFFFAOYSA-N 1 0 339.417 -0.249 50 0 EBAARO O=C(CC[C@@H]1NC(=O)NC1=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000097742934 219052262 /nfs/dbraw/zinc/05/22/62/219052262.db2.gz CQXKKZYFFMPSEV-STQMWFEESA-N 1 0 338.408 -0.266 50 0 EBAARO COCCN(Cc1cnn(C)c1)C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000055042592 214266280 /nfs/dbraw/zinc/26/62/80/214266280.db2.gz SKQXJLREHKWLIE-AWEZNQCLSA-N 1 0 337.424 -0.408 50 0 EBAARO CCn1c(CC2CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)nn(C)c1=O ZINC000067690841 215186469 /nfs/dbraw/zinc/18/64/69/215186469.db2.gz HATSESSWECSRKA-OLZOCXBDSA-N 1 0 337.424 -0.894 50 0 EBAARO CCn1cnnc1CN(C)C(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000067894738 215243147 /nfs/dbraw/zinc/24/31/47/215243147.db2.gz FQZJQDLMCVLPAQ-CXAGYDPISA-N 1 0 346.435 -0.286 50 0 EBAARO O=C(NC[C@]1(O)CC[NH2+]C1)C1CCN(C(=O)c2ccccn2)CC1 ZINC000072121930 216015708 /nfs/dbraw/zinc/01/57/08/216015708.db2.gz YUSGGQGEDDDVKP-KRWDZBQOSA-N 1 0 332.404 -0.226 50 0 EBAARO NC(=O)COc1cccc(CN2CCO[C@@]3(C2)C[NH2+]CCOC3)c1 ZINC000072172665 216063342 /nfs/dbraw/zinc/06/33/42/216063342.db2.gz DGLHWPMWCGBUDA-QGZVFWFLSA-N 1 0 335.404 -0.259 50 0 EBAARO C[N@@H+]1CCCN(C(=O)C[C@@H]2COCCN2C(=O)Cn2ccnc2)CC1 ZINC000072407332 216198412 /nfs/dbraw/zinc/19/84/12/216198412.db2.gz WZBNYXDDLHPOHX-OAHLLOKOSA-N 1 0 349.435 -0.335 50 0 EBAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)Cc3nonc3C)CC[C@H]21 ZINC000072419101 216207528 /nfs/dbraw/zinc/20/75/28/216207528.db2.gz XDHBPOWCGNBOLN-GXTWGEPZSA-N 1 0 335.408 -0.021 50 0 EBAARO Cc1nc(C2CCN(C(=O)[C@H]([NH3+])CO)CC2)cc(N2CCOCC2)n1 ZINC000072425737 216216394 /nfs/dbraw/zinc/21/63/94/216216394.db2.gz HNHKWQSJDWEVJK-CQSZACIVSA-N 1 0 349.435 -0.353 50 0 EBAARO C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCN1Cc1nccn1C ZINC000229554088 242175902 /nfs/dbraw/zinc/17/59/02/242175902.db2.gz VZQLFCRXQXLIJJ-HOTGVXAUSA-N 1 0 337.468 -0.381 50 0 EBAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](C)CC1 ZINC000020622645 212157013 /nfs/dbraw/zinc/15/70/13/212157013.db2.gz TXTDPLQYXOIMSU-UHFFFAOYSA-N 1 0 345.407 -0.768 50 0 EBAARO O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1C[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1 ZINC000077299395 216866749 /nfs/dbraw/zinc/86/67/49/216866749.db2.gz YTPLQTWHNSVQHM-UPUJQMMVSA-N 1 0 346.435 -0.567 50 0 EBAARO CC(=O)N1CCCN([C@@H]2C[N@@H+](CCCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000229918666 375964080 /nfs/dbraw/zinc/96/40/80/375964080.db2.gz UXRYYPBARRHLCB-DZGCQCFKSA-N 1 0 346.497 -0.461 50 0 EBAARO Cc1cnn(CC[NH2+]CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000072253081 376021889 /nfs/dbraw/zinc/02/18/89/376021889.db2.gz CWUQGOBIYNMFLU-AWEZNQCLSA-N 1 0 340.449 -0.041 50 0 EBAARO NC(=O)C1CC[NH+](CCOc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000027343502 376025558 /nfs/dbraw/zinc/02/55/58/376025558.db2.gz YYPNVXWKVFRRLU-UHFFFAOYSA-N 1 0 327.406 -0.090 50 0 EBAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCNC(=S)Nc2ccccc2)C1 ZINC000028615225 376027437 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CC[NH+]1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000019790472 212068105 /nfs/dbraw/zinc/06/81/05/212068105.db2.gz UKEVZNCJUOWZAD-UHFFFAOYSA-N 1 0 326.422 -0.090 50 0 EBAARO O=C(NCCc1cccnc1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077505113 216922829 /nfs/dbraw/zinc/92/28/29/216922829.db2.gz YDJRAUNVLXAYBL-UHFFFAOYSA-N 1 0 329.408 -0.449 50 0 EBAARO C[NH2+]CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000002647733 375885367 /nfs/dbraw/zinc/88/53/67/375885367.db2.gz YIGNMNHOCSTEPX-UHFFFAOYSA-N 1 0 325.413 -0.017 50 0 EBAARO CC(C)[C@@H](C(=O)N1CCN(CCN2C(=O)CCC2=O)CC1)[NH+](C)C ZINC000071896037 375895195 /nfs/dbraw/zinc/89/51/95/375895195.db2.gz QUGGRGPAXUOGJG-INIZCTEOSA-N 1 0 338.452 -0.134 50 0 EBAARO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCC(=O)NC3)cn2)CC1 ZINC000048125070 375965449 /nfs/dbraw/zinc/96/54/49/375965449.db2.gz SKJDAABSXTTXOY-CQSZACIVSA-N 1 0 331.420 -0.024 50 0 EBAARO COC(=O)c1nocc1[C@H]1C(C(=O)OC)[N+](=O)O[C@@H]1C(=O)OC ZINC000013940481 375977258 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Cc1c(NC(=O)CN2CC[N@H+](C)[C@@]3(C2)CCNC(=O)CC3)cnn1C ZINC000107414499 376585122 /nfs/dbraw/zinc/58/51/22/376585122.db2.gz NTLRMPVMDLSEGP-QGZVFWFLSA-N 1 0 348.451 -0.047 50 0 EBAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000248028068 376821786 /nfs/dbraw/zinc/82/17/86/376821786.db2.gz HCPGMIXZSDNPCO-AGIUHOORSA-N 1 0 328.438 -0.105 50 0 EBAARO CNC(=O)C1CC[NH+](CC(=O)N2CCN(c3ncccn3)CC2)CC1 ZINC000012334789 378429353 /nfs/dbraw/zinc/42/93/53/378429353.db2.gz LORHYPDUACOGHP-UHFFFAOYSA-N 1 0 346.435 -0.417 50 0 EBAARO Cn1cnnc1CCC(=O)N1CC[N@H+](C)[C@@]2(C1)CCC(=O)N(C)CC2 ZINC000091505403 218015080 /nfs/dbraw/zinc/01/50/80/218015080.db2.gz LZJDHJIDDIPGSN-KRWDZBQOSA-N 1 0 348.451 -0.097 50 0 EBAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCN(CCn3cccc3)CC2)C1 ZINC000091562739 218022825 /nfs/dbraw/zinc/02/28/25/218022825.db2.gz IHBCIPDTQPLVJJ-MRXNPFEDSA-N 1 0 347.463 -0.170 50 0 EBAARO [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCN1CCCC1=O)CC2 ZINC000091586433 218025808 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EBAARO CCc1nn2c(nc(CN3C[C@H]([NH3+])C[C@H]3C(=O)NC)cc2=O)s1 ZINC000091943101 218092519 /nfs/dbraw/zinc/09/25/19/218092519.db2.gz GIVBSZDCOQSFMI-SCZZXKLOSA-N 1 0 336.421 -0.639 50 0 EBAARO CN(CC(=O)N1CCC[C@@H](CS(C)(=O)=O)C1)C1CC[NH2+]CC1 ZINC000584898235 379120709 /nfs/dbraw/zinc/12/07/09/379120709.db2.gz CTJRXLVYXXBDTH-CYBMUJFWSA-N 1 0 331.482 -0.047 50 0 EBAARO C[NH+](C)C[C@@H]1CCN(C(=O)CN2C(=O)NC(=O)C2(C)C)C[C@H]1O ZINC000584891393 379121038 /nfs/dbraw/zinc/12/10/38/379121038.db2.gz XVAVYLITTFSJCC-WDEREUQCSA-N 1 0 326.397 -0.912 50 0 EBAARO CCC[N@@H+]1CC[C@H](CNC(=O)NC2CCN(CC(N)=O)CC2)C1 ZINC000071823335 379356696 /nfs/dbraw/zinc/35/66/96/379356696.db2.gz VIGHNVZMHWQQDU-CYBMUJFWSA-N 1 0 325.457 -0.033 50 0 EBAARO Cc1nccn1Cc1nnc([C@H]2CCC[N@@H+](C(CO)CO)C2)n1C ZINC000095362104 218295827 /nfs/dbraw/zinc/29/58/27/218295827.db2.gz UMPFUNMROPQIHE-ZDUSSCGKSA-N 1 0 334.424 -0.099 50 0 EBAARO CNC(=O)c1noc(Cn2ncc(N3CCC(C[NH3+])CC3)cc2=O)n1 ZINC000095363873 218296694 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EBAARO CS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000045410268 380605542 /nfs/dbraw/zinc/60/55/42/380605542.db2.gz SONSCWSHXASHAO-UHFFFAOYSA-N 1 0 330.454 -0.100 50 0 EBAARO O=C(CC[C@@H]1NC(=O)NC1=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000097742933 418953159 /nfs/dbraw/zinc/95/31/59/418953159.db2.gz CQXKKZYFFMPSEV-OLZOCXBDSA-N 1 0 338.408 -0.266 50 0 EBAARO COCCN1CCC[C@@](O)(C[NH+]2CCN(c3ncccn3)CC2)C1=O ZINC000067757860 419009801 /nfs/dbraw/zinc/00/98/01/419009801.db2.gz UTHLRQWIVCWNIK-QGZVFWFLSA-N 1 0 349.435 -0.402 50 0 EBAARO O=S1(=O)CCN(CCN2CCC(C[NH+]3CCOCC3)CC2)CC1 ZINC000225573113 419249458 /nfs/dbraw/zinc/24/94/58/419249458.db2.gz VRHMRNQWGVRNBK-UHFFFAOYSA-N 1 0 345.509 -0.239 50 0 EBAARO CCS(=O)(=O)NCCC[NH2+][C@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000225671534 419249777 /nfs/dbraw/zinc/24/97/77/419249777.db2.gz KVRHFEHFUKQERV-RYUDHWBXSA-N 1 0 341.499 -0.234 50 0 EBAARO CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)N1CC[NH+]2CCC1CC2 ZINC000252479757 420726986 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1 0 343.431 -0.662 50 0 EBAARO C[NH+](C)C[C@H]1COCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 ZINC000214987522 535971127 /nfs/dbraw/zinc/97/11/27/535971127.db2.gz PJAMDAWNKKBDLB-GFCCVEGCSA-N 1 0 341.433 -0.016 50 0 EBAARO COC1CCN(S(=O)(=O)NCC[N@@H+]2CCCC[C@H]2CO)CC1 ZINC000670455250 546010488 /nfs/dbraw/zinc/01/04/88/546010488.db2.gz QPKVUTDTBZBZHB-ZDUSSCGKSA-N 1 0 335.470 -0.222 50 0 EBAARO CC(C)[NH+]1CCC(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)CC1 ZINC000952967840 654514524 /nfs/dbraw/zinc/51/45/24/654514524.db2.gz MVYNHWRUYLMDPU-CQSZACIVSA-N 1 0 347.481 -0.117 50 0 EBAARO [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CCc4[nH][nH]c(=O)c4CC3)nn2)CC1 ZINC000244708149 719409381 /nfs/dbraw/zinc/40/93/81/719409381.db2.gz KOPZIQSYWKICLA-PHIMTYICSA-N 1 0 345.407 -0.022 50 0 EBAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCCCc2nnc(N)s2)C1 ZINC000952862098 803809283 /nfs/dbraw/zinc/80/92/83/803809283.db2.gz LYBOYFPUYBTBLG-VIFPVBQESA-N 1 0 326.426 -0.634 50 0 EBAARO