smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]1C[N@H+](Cc2ccccc2O)CCO1 ZINC000134548979 183127582 /nfs/dbraw/zinc/12/75/82/183127582.db2.gz HQMWPJHSPAETIH-NSHDSACASA-N 1 1 223.272 0.585 10 10 BCCEMO OC[C@@H]1C[N@@H+](Cc2ccccc2O)CCO1 ZINC000134548979 183127584 /nfs/dbraw/zinc/12/75/84/183127584.db2.gz HQMWPJHSPAETIH-NSHDSACASA-N 1 1 223.272 0.585 10 10 BCCEMO O=C1NCCC[C@@H]1[NH2+]Cc1cccc(F)c1O ZINC000158751794 384289942 /nfs/dbraw/zinc/28/99/42/384289942.db2.gz KLBCLEMYAGMUHI-JTQLQIEISA-N 1 1 238.262 0.900 10 10 BCCEMO CNC(=O)C[N@@H+](C)Cc1ccc(N)cc1 ZINC000037115723 173269587 /nfs/dbraw/zinc/26/95/87/173269587.db2.gz ABDMMHQWDQYLIB-UHFFFAOYSA-N 1 1 207.277 0.447 10 10 BCCEMO Cc1cc([C@@H]([NH3+])CO)c(O)c(F)c1F ZINC000072197938 178236444 /nfs/dbraw/zinc/23/64/44/178236444.db2.gz MJBPJVRGSCTNMJ-LURJTMIESA-N 1 1 203.188 0.971 10 10 BCCEMO COC(=O)[C@@](C)([NH3+])Cc1ccc(O)c(O)c1 ZINC000031771164 343223786 /nfs/dbraw/zinc/22/37/86/343223786.db2.gz MKFJJXIMFTXSEM-NSHDSACASA-N 1 1 225.244 0.531 10 10 in-vitro BCCEMO CCCC[C@H](NC(=O)C=[N+]=N)C(=O)OC ZINC000033938771 345923514 /nfs/dbraw/zinc/92/35/14/345923514.db2.gz FYWUDMKRXAJRTP-ZETCQYMHSA-O 1 1 214.245 0.144 10 10 BCCEMO COC[C@H](CO)[NH2+]Cc1cccc(F)c1O ZINC000234795136 386102163 /nfs/dbraw/zinc/10/21/63/386102163.db2.gz NZBJKVTXHWUDIN-VIFPVBQESA-N 1 1 229.251 0.628 10 10 BCCEMO CCOC(=O)[C@@H]([NH3+])c1ccc(O)cc1O ZINC000020032413 170254768 /nfs/dbraw/zinc/25/47/68/170254768.db2.gz FCIOGFSFAKCJET-VIFPVBQESA-N 1 1 211.217 0.661 10 10 BCCEMO C[N@H+]1CC[C@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000042543655 173149954 /nfs/dbraw/zinc/14/99/54/173149954.db2.gz MBAHNNSHAVCCED-NSHDSACASA-N 1 1 249.314 0.468 10 10 BCCEMO OC[C@]1([NH2+]Cc2cccc(F)c2O)CCOC1 ZINC000273484645 183159701 /nfs/dbraw/zinc/15/97/01/183159701.db2.gz LXWPZXLPOFDKHP-GFCCVEGCSA-N 1 1 241.262 0.772 10 10 BCCEMO CCNC(=O)C[N@@H+](C)Cc1cc(N)ccc1O ZINC000049725862 170055279 /nfs/dbraw/zinc/05/52/79/170055279.db2.gz QNYWJSDBQCEPPD-UHFFFAOYSA-N 1 1 237.303 0.542 10 10 BCCEMO C[N@H+]1CC[C@@H](NC(=O)Cc2ccc(N)cc2)C1 ZINC000042543571 173122044 /nfs/dbraw/zinc/12/20/44/173122044.db2.gz VUYZNNQKLYFJSF-GFCCVEGCSA-N 1 1 233.315 0.632 10 10 BCCEMO C[N@@H+]1CC[C@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543967 173151971 /nfs/dbraw/zinc/15/19/71/173151971.db2.gz PSRMTALXRARKIG-JTQLQIEISA-N 1 1 222.288 0.892 10 10 BCCEMO C[N@H+]1CC[C@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543967 173151974 /nfs/dbraw/zinc/15/19/74/173151974.db2.gz PSRMTALXRARKIG-JTQLQIEISA-N 1 1 222.288 0.892 10 10 BCCEMO CNC(=O)C[NH2+][C@H](C)c1ccc(F)cc1O ZINC000062745745 173278471 /nfs/dbraw/zinc/27/84/71/173278471.db2.gz SESCBZRKOUSMOM-SSDOTTSWSA-N 1 1 226.251 0.928 10 10 BCCEMO C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CC[N@H+]1C ZINC000110699406 176249171 /nfs/dbraw/zinc/24/91/71/176249171.db2.gz UXMBSCOUWYRJCO-LLVKDONJSA-N 1 1 247.342 0.974 10 10 BCCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000706721600 712153063 /nfs/dbraw/zinc/15/30/63/712153063.db2.gz PYITUXOWVOUBBB-WDEREUQCSA-N 1 1 241.262 0.771 10 10 BCCEMO CS(=O)(=O)CC[NH2+]Cc1cccc(F)c1O ZINC000165154055 385072805 /nfs/dbraw/zinc/07/28/05/385072805.db2.gz ZDBHXCQWJKOHGT-UHFFFAOYSA-N 1 1 247.291 0.666 10 10 BCCEMO CC[N@@H+](CC(N)=O)Cc1cccc(F)c1[O-] ZINC000231829973 385823955 /nfs/dbraw/zinc/82/39/55/385823955.db2.gz MCBPXVAFFPHPEC-UHFFFAOYSA-N 1 1 226.251 0.839 10 10 BCCEMO CNC(=O)[C@@H]1CCC[N@H+]1Cc1cc(N)ccc1O ZINC000042391274 173298598 /nfs/dbraw/zinc/29/85/98/173298598.db2.gz CRZLWYABGLDVED-NSHDSACASA-N 1 1 249.314 0.685 10 10 BCCEMO CNC(=O)[C@H]1CCC[N@H+]1Cc1cc(N)ccc1O ZINC000042391278 173307226 /nfs/dbraw/zinc/30/72/26/173307226.db2.gz CRZLWYABGLDVED-LLVKDONJSA-N 1 1 249.314 0.685 10 10 BCCEMO COCC[NH2+][C@@H](CN)c1ccc2c(c1)CCN2C ZINC000053255732 174338277 /nfs/dbraw/zinc/33/82/77/174338277.db2.gz OPSAFCSTDVKTHV-ZDUSSCGKSA-N 1 1 249.358 0.915 10 10 BCCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000706721598 712153512 /nfs/dbraw/zinc/15/35/12/712153512.db2.gz PYITUXOWVOUBBB-QWRGUYRKSA-N 1 1 241.262 0.771 10 10 BCCEMO NC(=O)[C@@H]([NH2+]C1CC1)c1ccc(O)c(O)c1 ZINC000037946648 181264647 /nfs/dbraw/zinc/26/46/47/181264647.db2.gz LMVWYAVLPOJSFL-JTQLQIEISA-N 1 1 222.244 0.376 10 10 BCCEMO NC(=O)[C@@H]1CCCC[N@H+]1Cc1cc(N)ccc1O ZINC000042403911 181267633 /nfs/dbraw/zinc/26/76/33/181267633.db2.gz QFBAORQVNFOVFK-NSHDSACASA-N 1 1 249.314 0.814 10 10 BCCEMO CCCn1ccnc1C1=C[C@H](N)C[NH2+]C1 ZINC000675078435 538515083 /nfs/dbraw/zinc/51/50/83/538515083.db2.gz PMDODFLVTVHCBE-JTQLQIEISA-N 1 1 206.293 0.607 10 10 BCCEMO COC(=O)[C@](C)([NH3+])Cc1ccc(O)c(O)c1 ZINC000034100752 385272554 /nfs/dbraw/zinc/27/25/54/385272554.db2.gz MKFJJXIMFTXSEM-LLVKDONJSA-N 1 1 225.244 0.531 10 10 BCCEMO C[N@H+]1CC[C@H](NC(=O)Cc2ccc(N)cc2)C1 ZINC000042543569 173150105 /nfs/dbraw/zinc/15/01/05/173150105.db2.gz VUYZNNQKLYFJSF-LBPRGKRZSA-N 1 1 233.315 0.632 10 10 BCCEMO O=C1NCC[C@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708496485 712211991 /nfs/dbraw/zinc/21/19/91/712211991.db2.gz KVTDENDJLNXYEE-SECBINFHSA-N 1 1 242.225 0.649 10 10 BCCEMO Cc1cc([C@H]([NH3+])CO)c(O)c(F)c1F ZINC000072197937 178262984 /nfs/dbraw/zinc/26/29/84/178262984.db2.gz MJBPJVRGSCTNMJ-ZCFIWIBFSA-N 1 1 203.188 0.971 10 10 BCCEMO N#[N+]C=C([O-])CCc1ccccc1C(=O)C[N+]#N ZINC000584616537 358281551 /nfs/dbraw/zinc/28/15/51/358281551.db2.gz OWZNDCAFIMDOCG-UHFFFAOYSA-N 1 1 242.238 0.972 10 10 BCCEMO Oc1c(F)cccc1C[NH2+]CCc1nnc[nH]1 ZINC000158780245 183254613 /nfs/dbraw/zinc/25/46/13/183254613.db2.gz XYVXZPZZPPCGCM-UHFFFAOYSA-N 1 1 236.250 0.982 10 10 BCCEMO Oc1ccccc1C[NH2+]CCc1nc[nH]n1 ZINC000070646033 183303019 /nfs/dbraw/zinc/30/30/19/183303019.db2.gz AKYVQXTZYBQKIL-UHFFFAOYSA-N 1 1 218.260 0.843 10 10 BCCEMO CNC(=O)C[N@@H+](Cc1ccc(N)cc1)C1CC1 ZINC000035365981 173273330 /nfs/dbraw/zinc/27/33/30/173273330.db2.gz CUGRHTVTOMLLAZ-UHFFFAOYSA-N 1 1 233.315 0.979 10 10 BCCEMO CNC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000062745744 173277257 /nfs/dbraw/zinc/27/72/57/173277257.db2.gz SESCBZRKOUSMOM-ZETCQYMHSA-N 1 1 226.251 0.928 10 10 BCCEMO Cc1cc(N2CCN(CCO)CC2)ccc1C[NH3+] ZINC000050582470 132359283 /nfs/dbraw/zinc/35/92/83/132359283.db2.gz HFCGUKRALZPZEI-UHFFFAOYSA-N 1 1 249.358 0.568 10 10 BCCEMO C[NH+]1CCN(C(=O)CCc2ccc(N)cc2)CC1 ZINC000020186540 173066220 /nfs/dbraw/zinc/06/62/20/173066220.db2.gz TYJAQRIFYJSFII-UHFFFAOYSA-N 1 1 247.342 0.975 10 10 BCCEMO CN1C[C@@H]([NH2+]Cc2cccc(F)c2O)CC1=O ZINC000272473145 173187374 /nfs/dbraw/zinc/18/73/74/173187374.db2.gz RZYQFJCVYZKLFH-VIFPVBQESA-N 1 1 238.262 0.852 10 10 BCCEMO CNC(=O)C[N@H+](C)CCOc1ccc(N)cc1 ZINC000037269572 173268423 /nfs/dbraw/zinc/26/84/23/173268423.db2.gz SDHAWKRRBOEBPO-UHFFFAOYSA-N 1 1 237.303 0.325 10 10 BCCEMO CNC(=O)C[N@@H+](C)CCOc1ccc(N)cc1 ZINC000037269572 173268426 /nfs/dbraw/zinc/26/84/26/173268426.db2.gz SDHAWKRRBOEBPO-UHFFFAOYSA-N 1 1 237.303 0.325 10 10 BCCEMO C[C@H]1C[N@@H+](C)CCN1C(=O)Cc1ccc(N)cc1 ZINC000226401450 177233428 /nfs/dbraw/zinc/23/34/28/177233428.db2.gz WPOLDNRHYDLENL-NSHDSACASA-N 1 1 247.342 0.974 10 10 BCCEMO NC(=O)C1CC([NH2+]Cc2cccc(F)c2O)C1 ZINC000716685749 712569902 /nfs/dbraw/zinc/56/99/02/712569902.db2.gz VFILANBAPCUZOA-UHFFFAOYSA-N 1 1 238.262 0.885 10 10 BCCEMO NC(=O)[C@H]1CCC[N@H+]1Cc1cc(N)ccc1O ZINC000037273054 181281954 /nfs/dbraw/zinc/28/19/54/181281954.db2.gz MZERKKPQFQXAKI-SNVBAGLBSA-N 1 1 235.287 0.424 10 10 BCCEMO Oc1c(F)cccc1C[NH2+]C[C@]1(O)CCOC1 ZINC000226617561 183255425 /nfs/dbraw/zinc/25/54/25/183255425.db2.gz GHTUITYNVHDECV-GFCCVEGCSA-N 1 1 241.262 0.772 10 10 BCCEMO O=C(C[NH2+]Cc1cccc(F)c1O)NC1CC1 ZINC000158693151 384257683 /nfs/dbraw/zinc/25/76/83/384257683.db2.gz HCUGLMPVAVJJHU-UHFFFAOYSA-N 1 1 238.262 0.900 10 10 BCCEMO COC[C@@H](CO)[NH2+]Cc1cccc(F)c1O ZINC000234872606 386110126 /nfs/dbraw/zinc/11/01/26/386110126.db2.gz NZBJKVTXHWUDIN-SECBINFHSA-N 1 1 229.251 0.628 10 10 BCCEMO CNC(=O)C[N@@H+](C)Cc1cc(N)ccc1O ZINC000037273656 173270894 /nfs/dbraw/zinc/27/08/94/173270894.db2.gz KVLQEYNDTOINII-UHFFFAOYSA-N 1 1 223.276 0.152 10 10 BCCEMO COc1ccc(O)c(C[NH2+]CCc2nc[nH]n2)c1 ZINC000080573142 175159007 /nfs/dbraw/zinc/15/90/07/175159007.db2.gz NEDKXAYQKIBJTK-UHFFFAOYSA-N 1 1 248.286 0.851 10 10 BCCEMO COc1ccc(O)c(C[NH2+]Cc2nncn2C)c1 ZINC000038007658 175159335 /nfs/dbraw/zinc/15/93/35/175159335.db2.gz WZXFQVXVOOHYSA-UHFFFAOYSA-N 1 1 248.286 0.819 10 10 BCCEMO O=C1NCCC[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000158751659 632485351 /nfs/dbraw/zinc/48/53/51/632485351.db2.gz KLBCLEMYAGMUHI-SNVBAGLBSA-N 1 1 238.262 0.900 10 10 BCCEMO O=C1CC[C@@H](C[NH2+]Cc2cccc(F)c2O)N1 ZINC000158777497 641650740 /nfs/dbraw/zinc/65/07/40/641650740.db2.gz OTCNFEZNEKAVFF-VIFPVBQESA-N 1 1 238.262 0.900 10 10 BCCEMO COc1cc(O)c([C@H](N)C[NH3+])c(OC)c1 ZINC000072200823 343069607 /nfs/dbraw/zinc/06/96/07/343069607.db2.gz FHCUNYHLLAZBQA-SSDOTTSWSA-N 1 1 212.249 0.368 10 10 BCCEMO NC(=O)[C@@H]1CCC[N@H+]1Cc1cc(N)ccc1O ZINC000037273056 181269348 /nfs/dbraw/zinc/26/93/48/181269348.db2.gz MZERKKPQFQXAKI-JTQLQIEISA-N 1 1 235.287 0.424 10 10 BCCEMO Oc1ccc(C[NH+]2CCOCC2)c(O)c1 ZINC000043151379 358368098 /nfs/dbraw/zinc/36/80/98/358368098.db2.gz DDQLSHVOOCMRJV-UHFFFAOYSA-N 1 1 209.245 0.930 10 10 BCCEMO OC[C@H]1C[N@H+](Cc2ccccc2O)CCO1 ZINC000134549003 183155670 /nfs/dbraw/zinc/15/56/70/183155670.db2.gz HQMWPJHSPAETIH-LLVKDONJSA-N 1 1 223.272 0.585 10 10 BCCEMO OC[C@H]1C[N@@H+](Cc2ccccc2O)CCO1 ZINC000134549003 183155671 /nfs/dbraw/zinc/15/56/71/183155671.db2.gz HQMWPJHSPAETIH-LLVKDONJSA-N 1 1 223.272 0.585 10 10 BCCEMO CCOC(=O)[C@H]([NH3+])c1ccc(O)cc1O ZINC000020032417 170276638 /nfs/dbraw/zinc/27/66/38/170276638.db2.gz FCIOGFSFAKCJET-SECBINFHSA-N 1 1 211.217 0.661 10 10 BCCEMO CN1CCN(CC[NH2+]Cc2ccccc2O)CC1 ZINC000037759630 173081197 /nfs/dbraw/zinc/08/11/97/173081197.db2.gz UOXFOPPMJHIOCR-UHFFFAOYSA-N 1 1 249.358 0.729 10 10 BCCEMO C[N@H+]1CC[C@@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000042543657 173121526 /nfs/dbraw/zinc/12/15/26/173121526.db2.gz MBAHNNSHAVCCED-LLVKDONJSA-N 1 1 249.314 0.468 10 10 BCCEMO C[N@@H+]1CC[C@@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543969 173124615 /nfs/dbraw/zinc/12/46/15/173124615.db2.gz PSRMTALXRARKIG-SNVBAGLBSA-N 1 1 222.288 0.892 10 10 BCCEMO C[N@H+]1CC[C@@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543969 173124619 /nfs/dbraw/zinc/12/46/19/173124619.db2.gz PSRMTALXRARKIG-SNVBAGLBSA-N 1 1 222.288 0.892 10 10 BCCEMO COc1cccc(C[NH2+]Cc2nncn2C)c1O ZINC000038007528 175265622 /nfs/dbraw/zinc/26/56/22/175265622.db2.gz DJRPZYYAEGPLSU-UHFFFAOYSA-N 1 1 248.286 0.819 10 10 BCCEMO Nc1ccc(CCN2CC[NH+](CCO)CC2)cc1 ZINC000036798310 343324385 /nfs/dbraw/zinc/32/43/85/343324385.db2.gz ATOWJDADTHIRHL-UHFFFAOYSA-N 1 1 249.358 0.421 10 10 BCCEMO COc1cc(F)cc([C@H](N)C[NH3+])c1O ZINC000072200563 384814652 /nfs/dbraw/zinc/81/46/52/384814652.db2.gz LQNVESGUTRQLHP-SSDOTTSWSA-N 1 1 200.213 0.498 10 10 BCCEMO C[C@H]([NH3+])c1ccc(N2CCN(CCO)CC2)cc1 ZINC000036231540 132341091 /nfs/dbraw/zinc/34/10/91/132341091.db2.gz DBOIPUPTTRNLRX-LBPRGKRZSA-N 1 1 249.358 0.821 10 10 BCCEMO C[C@@H]1C[N@@H+](C)CCN1C(=O)Cc1ccc(N)cc1 ZINC000226401444 176267389 /nfs/dbraw/zinc/26/73/89/176267389.db2.gz WPOLDNRHYDLENL-LLVKDONJSA-N 1 1 247.342 0.974 10 10 BCCEMO NC(=O)[C@H]([NH2+]C1CC1)c1ccc(O)c(O)c1 ZINC000037946649 181278052 /nfs/dbraw/zinc/27/80/52/181278052.db2.gz LMVWYAVLPOJSFL-SNVBAGLBSA-N 1 1 222.244 0.376 10 10 BCCEMO Nc1ccc(O)c(C[N@H+]2CCC[C@@H]2CO)c1 ZINC000042432715 181720241 /nfs/dbraw/zinc/72/02/41/181720241.db2.gz HODJITCDVWJBPM-LLVKDONJSA-N 1 1 222.288 0.931 10 10 BCCEMO CC(C)OC(=O)[C@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000040225875 167170046 /nfs/dbraw/zinc/17/00/46/167170046.db2.gz QALMBBJHULTYQU-SECBINFHSA-N 1 1 239.271 0.919 10 10 BCCEMO C[NH+]1CCN(NC(=O)Cc2ccc(N)cc2)CC1 ZINC000082698204 173090126 /nfs/dbraw/zinc/09/01/26/173090126.db2.gz OYUQTONBJWQCTA-UHFFFAOYSA-N 1 1 248.330 0.090 10 10 BCCEMO COCC[NH2+][C@H](CN)c1ccc2c(c1)CCN2C ZINC000053255731 174340248 /nfs/dbraw/zinc/34/02/48/174340248.db2.gz OPSAFCSTDVKTHV-CYBMUJFWSA-N 1 1 249.358 0.915 10 10 BCCEMO C[C@H]1CN(C(=O)Cc2ccc(N)cc2)CC[N@H+]1C ZINC000110699408 177218355 /nfs/dbraw/zinc/21/83/55/177218355.db2.gz UXMBSCOUWYRJCO-NSHDSACASA-N 1 1 247.342 0.974 10 10 BCCEMO NC(=O)C1([NH2+]Cc2cccc(F)c2O)CC1 ZINC000309604624 632579915 /nfs/dbraw/zinc/57/99/15/632579915.db2.gz XOVIWGQWIVAMJX-UHFFFAOYSA-N 1 1 224.235 0.639 10 10 BCCEMO C[C@@H]([NH2+]Cc1cccc(F)c1O)C(N)=O ZINC000165150487 640541695 /nfs/dbraw/zinc/54/16/95/640541695.db2.gz FWMABNDXFJACAK-ZCFIWIBFSA-N 1 1 212.224 0.495 10 10 BCCEMO COc1cc(O)c([C@@H](N)C[NH3+])c(OC)c1 ZINC000072200824 343069637 /nfs/dbraw/zinc/06/96/37/343069637.db2.gz FHCUNYHLLAZBQA-ZETCQYMHSA-N 1 1 212.249 0.368 10 10 BCCEMO CCCn1ccnc1C1=C[C@@H](N)C[NH2+]C1 ZINC000675078437 538514932 /nfs/dbraw/zinc/51/49/32/538514932.db2.gz PMDODFLVTVHCBE-SNVBAGLBSA-N 1 1 206.293 0.607 10 10 BCCEMO Nc1ccc(Cc2c[nH+]c(N)nc2N)cc1 ZINC000013726682 181709110 /nfs/dbraw/zinc/70/91/10/181709110.db2.gz IFYGTZGKSVPFBS-UHFFFAOYSA-N 1 1 215.260 0.814 10 10 BCCEMO C[C@@H](O)C[N@@H+](C)Cc1cc2c(cc1O)OCO2 ZINC000130729186 385279526 /nfs/dbraw/zinc/27/95/26/385279526.db2.gz JPSLZMVTTQAKJF-MRVPVSSYSA-N 1 1 239.271 0.934 10 10 BCCEMO CNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(N)cc1 ZINC000035360540 173294399 /nfs/dbraw/zinc/29/43/99/173294399.db2.gz UWEYIHMNODMBJW-SECBINFHSA-N 1 1 221.304 0.835 10 10 BCCEMO COCC[NH2+][C@@H](CN)c1ccc(N(C)C)cc1 ZINC000053255802 174338167 /nfs/dbraw/zinc/33/81/67/174338167.db2.gz CRFJGPYPNZRIJY-ZDUSSCGKSA-N 1 1 237.347 0.988 10 10 BCCEMO COCC[NH2+][C@H](CN)c1ccc(N(C)C)cc1 ZINC000053255801 174340374 /nfs/dbraw/zinc/34/03/74/174340374.db2.gz CRFJGPYPNZRIJY-CYBMUJFWSA-N 1 1 237.347 0.988 10 10 BCCEMO NC(=O)[C@H]1CC[N@@H+]1Cc1ccc(N)cc1 ZINC000757149272 586428764 /nfs/dbraw/zinc/42/87/64/586428764.db2.gz ZNINSUFLMCEMHQ-SNVBAGLBSA-N 1 1 205.261 0.328 10 10 BCCEMO NC(=O)[C@H]1CC[N@H+]1Cc1ccc(N)cc1 ZINC000757149272 586428766 /nfs/dbraw/zinc/42/87/66/586428766.db2.gz ZNINSUFLMCEMHQ-SNVBAGLBSA-N 1 1 205.261 0.328 10 10 BCCEMO NC(=O)[C@H]1CCCC[N@H+]1Cc1cc(N)ccc1O ZINC000042403908 181279834 /nfs/dbraw/zinc/27/98/34/181279834.db2.gz QFBAORQVNFOVFK-LLVKDONJSA-N 1 1 249.314 0.814 10 10 BCCEMO OC[C@@]1([NH2+]Cc2cccc(F)c2O)CCOC1 ZINC000273484646 183133597 /nfs/dbraw/zinc/13/35/97/183133597.db2.gz LXWPZXLPOFDKHP-LBPRGKRZSA-N 1 1 241.262 0.772 10 10 BCCEMO CN1C[C@H]([NH2+]Cc2cccc(F)c2O)CC1=O ZINC000272473144 173194524 /nfs/dbraw/zinc/19/45/24/173194524.db2.gz RZYQFJCVYZKLFH-SECBINFHSA-N 1 1 238.262 0.852 10 10 BCCEMO CNC(=O)[C@H](C)[NH2+]Cc1cccc(F)c1O ZINC000165156914 173302824 /nfs/dbraw/zinc/30/28/24/173302824.db2.gz CAERJXPDYSTLAZ-ZETCQYMHSA-N 1 1 226.251 0.755 10 10 BCCEMO CCNC(=O)C[NH2+]Cc1cccc(F)c1O ZINC000165151341 640543983 /nfs/dbraw/zinc/54/39/83/640543983.db2.gz QILPLPBCQXUNJY-UHFFFAOYSA-N 1 1 226.251 0.757 10 10 BCCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000706721596 712153505 /nfs/dbraw/zinc/15/35/05/712153505.db2.gz PYITUXOWVOUBBB-MNOVXSKESA-N 1 1 241.262 0.771 10 10 BCCEMO CCCC[C@@H](NC(=O)C=[N+]=N)C(=O)OC ZINC000033938772 345923484 /nfs/dbraw/zinc/92/34/84/345923484.db2.gz FYWUDMKRXAJRTP-SSDOTTSWSA-O 1 1 214.245 0.144 10 10 BCCEMO NC(=O)[C@H]1CC[N@H+](Cc2cccc(F)c2O)C1 ZINC000226561452 181282194 /nfs/dbraw/zinc/28/21/94/181282194.db2.gz ZLYCBVOYYGNRLP-VIFPVBQESA-N 1 1 238.262 0.839 10 10 BCCEMO NC(=O)[C@H]1CC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000226561452 181282197 /nfs/dbraw/zinc/28/21/97/181282197.db2.gz ZLYCBVOYYGNRLP-VIFPVBQESA-N 1 1 238.262 0.839 10 10 BCCEMO [NH3+]Cc1ccc(N2CCN(CCO)CC2)cc1 ZINC000011757270 132320510 /nfs/dbraw/zinc/32/05/10/132320510.db2.gz MKZABGAYGQEKSY-UHFFFAOYSA-N 1 1 235.331 0.260 10 10 BCCEMO CCOC(=O)[C@](C)([NH3+])Cc1ccc(O)c(O)c1 ZINC000059867859 170283630 /nfs/dbraw/zinc/28/36/30/170283630.db2.gz SVEBYYWCXTVYCR-GFCCVEGCSA-N 1 1 239.271 0.921 10 10 in-man BCCEMO COc1ccc(-n2nnnc2C[NH2+]C2CC2)cc1 ZINC000054744289 175045369 /nfs/dbraw/zinc/04/53/69/175045369.db2.gz JSIADEYDBZWQIU-UHFFFAOYSA-N 1 1 245.286 0.923 10 10 BCCEMO CN[N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000022636765 188109491 /nfs/dbraw/zinc/10/94/91/188109491.db2.gz GXNGNJQYEIIVKX-HJWRWDBZSA-N 1 1 219.197 0.335 10 10 BCCEMO CCNC(=O)C[N@@H+](C)CCc1ccc(N)cc1 ZINC000049725883 170054243 /nfs/dbraw/zinc/05/42/43/170054243.db2.gz NVZBVICBZRSELD-UHFFFAOYSA-N 1 1 235.331 0.879 10 10 BCCEMO CN(C)C(=O)C[NH2+]Cc1cccc(F)c1O ZINC000165149098 172369548 /nfs/dbraw/zinc/36/95/48/172369548.db2.gz DKRNXHUPMUCWBB-UHFFFAOYSA-N 1 1 226.251 0.709 10 10 BCCEMO CN(CCN1CC[NH+](C)CC1)c1ccc(N)cc1 ZINC000019730758 173081843 /nfs/dbraw/zinc/08/18/43/173081843.db2.gz GZSJKNJKCAMLMP-UHFFFAOYSA-N 1 1 248.374 0.952 10 10 BCCEMO NC(=O)C[N@H+](Cc1ccc(N)cc1)CC1CC1 ZINC000036765453 181229206 /nfs/dbraw/zinc/22/92/06/181229206.db2.gz IBXWIOMTTXUBBD-UHFFFAOYSA-N 1 1 233.315 0.966 10 10 BCCEMO OCCOCC[NH2+]Cc1cccc(F)c1O ZINC000083356605 183084592 /nfs/dbraw/zinc/08/45/92/183084592.db2.gz HLLVOIFTVLKLRH-UHFFFAOYSA-N 1 1 229.251 0.630 10 10 BCCEMO Oc1c(F)cccc1C[NH2+]C[C@@]1(O)CCOC1 ZINC000226617553 183253937 /nfs/dbraw/zinc/25/39/37/183253937.db2.gz GHTUITYNVHDECV-LBPRGKRZSA-N 1 1 241.262 0.772 10 10 BCCEMO COc1cc(F)cc([C@@H](N)C[NH3+])c1O ZINC000072200564 384816127 /nfs/dbraw/zinc/81/61/27/384816127.db2.gz LQNVESGUTRQLHP-ZETCQYMHSA-N 1 1 200.213 0.498 10 10 BCCEMO CC(C)OC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000058124713 167168859 /nfs/dbraw/zinc/16/88/59/167168859.db2.gz QALMBBJHULTYQU-VIFPVBQESA-N 1 1 239.271 0.919 10 10 BCCEMO CNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(N)cc1 ZINC000035360539 173301954 /nfs/dbraw/zinc/30/19/54/173301954.db2.gz UWEYIHMNODMBJW-VIFPVBQESA-N 1 1 221.304 0.835 10 10 BCCEMO NC(=O)[C@@H]1CC[N@@H+]1Cc1ccc(N)cc1 ZINC000757149271 586428815 /nfs/dbraw/zinc/42/88/15/586428815.db2.gz ZNINSUFLMCEMHQ-JTQLQIEISA-N 1 1 205.261 0.328 10 10 BCCEMO NC(=O)[C@@H]1CC[N@H+]1Cc1ccc(N)cc1 ZINC000757149271 586428816 /nfs/dbraw/zinc/42/88/16/586428816.db2.gz ZNINSUFLMCEMHQ-JTQLQIEISA-N 1 1 205.261 0.328 10 10 BCCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCOC[C@H]1O ZINC000706721594 712153543 /nfs/dbraw/zinc/15/35/43/712153543.db2.gz PYITUXOWVOUBBB-GHMZBOCLSA-N 1 1 241.262 0.771 10 10 BCCEMO