smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H](C[NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000072200850 343069590 /nfs/dbraw/zinc/06/95/90/343069590.db2.gz LDSQINJGSZEOJO-ZETCQYMHSA-N 0 1 214.196 0.188 10 10 BCCEMN N=C(CCSCc1cnc[nH]1)NC(N)=O ZINC000027982313 181185427 /nfs/dbraw/zinc/18/54/27/181185427.db2.gz LEBYRRHGZLHPNX-UHFFFAOYSA-N 0 1 227.293 0.679 10 10 BCCEMN C[NH2+][C@@H]1CCc2c(O)c([O-])ccc2C1=O ZINC000039096592 384103021 /nfs/dbraw/zinc/10/30/21/384103021.db2.gz KVQODNTVZFTUMJ-MRVPVSSYSA-N 0 1 207.229 0.815 10 10 BCCEMN N[C@H](C[NH3+])c1c([O-])cc(F)c(F)c1F ZINC000072200671 384813818 /nfs/dbraw/zinc/81/38/18/384813818.db2.gz NEQILQHMBKGSHZ-SCSAIBSYSA-N 0 1 206.167 0.768 10 10 BCCEMN CCOC(=O)C1OCCC(=O)C1=S ZINC000066351850 170260230 /nfs/dbraw/zinc/26/02/30/170260230.db2.gz KILKSXJYNMBRBK-ZCFIWIBFSA-N 0 1 202.231 0.277 10 10 BCCEMN CCOC(=O)C1=C([S-])C(=O)CCO1 ZINC000066351849 170282814 /nfs/dbraw/zinc/28/28/14/170282814.db2.gz KILKSXJYNMBRBK-LURJTMIESA-N 0 1 202.231 0.277 10 10 BCCEMN CCOC(=O)C1OCCC(=O)C1=S ZINC000066351849 170282815 /nfs/dbraw/zinc/28/28/15/170282815.db2.gz KILKSXJYNMBRBK-LURJTMIESA-N 0 1 202.231 0.277 10 10 BCCEMN CNC(=O)CN(C)Cc1ccc(N)cc1 ZINC000037115723 173269588 /nfs/dbraw/zinc/26/95/88/173269588.db2.gz ABDMMHQWDQYLIB-UHFFFAOYSA-N 0 1 207.277 0.447 10 10 BCCEMN CNC(=O)C[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000037224804 173277642 /nfs/dbraw/zinc/27/76/42/173277642.db2.gz QTUYNFWPBFXFST-UHFFFAOYSA-N 0 1 228.679 0.881 10 10 BCCEMN COc1ccc(O)c(CNCc2nnc[nH]2)c1 ZINC000037919493 175159084 /nfs/dbraw/zinc/15/90/84/175159084.db2.gz RSEKGBNSMLFCGX-UHFFFAOYSA-N 0 1 234.259 0.809 10 10 BCCEMN C[C@@H]1COC[C@H]([C@@H]2CCCC(=O)C2=O)N1 ZINC000124441048 537807764 /nfs/dbraw/zinc/80/77/64/537807764.db2.gz LBSQUNMCDFPJPU-HRDYMLBCSA-N 0 1 211.261 0.302 10 10 BCCEMN c1ccc2c(c1)NC[C@H](c1nn[nH]n1)N2 ZINC000616679438 351250470 /nfs/dbraw/zinc/25/04/70/351250470.db2.gz FTPOXTHNOOACBN-MRVPVSSYSA-N 0 1 202.221 0.778 10 10 BCCEMN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1 ZINC000100395971 181339391 /nfs/dbraw/zinc/33/93/91/181339391.db2.gz KARWINWPVZJLQK-ZCCYMHNXSA-N 0 1 203.205 0.541 10 10 BCCEMN Oc1ccc(CNCc2nnc[nH]2)cc1O ZINC000037919159 183270443 /nfs/dbraw/zinc/27/04/43/183270443.db2.gz IGIBJFUNXFRZLA-UHFFFAOYSA-N 0 1 220.232 0.506 10 10 BCCEMN N[C@@H]1C(=O)Nc2cc(N3CCC(O)CC3)ccc21 ZINC000036194055 132340784 /nfs/dbraw/zinc/34/07/84/132340784.db2.gz JSIPHVAGNCZABM-LBPRGKRZSA-N 0 1 247.298 0.600 10 10 BCCEMN C[C@@H](NCc1ccc(O)c(O)c1)C(=O)N(C)C ZINC000036794050 175898150 /nfs/dbraw/zinc/89/81/50/175898150.db2.gz AZSDCFLWRHIQTO-MRVPVSSYSA-N 0 1 238.287 0.664 10 10 BCCEMN C[C@@H]1COC[C@@H]([C@@H]2CCCC(=O)C2=O)N1 ZINC000124441513 537808743 /nfs/dbraw/zinc/80/87/43/537808743.db2.gz LBSQUNMCDFPJPU-VGMNWLOBSA-N 0 1 211.261 0.302 10 10 BCCEMN Cc1nc2c([nH]1)C(=O)c1nccnc1C2=O ZINC000027524779 180068518 /nfs/dbraw/zinc/06/85/18/180068518.db2.gz JYEMZZSKAJIUQX-UHFFFAOYSA-N 0 1 214.184 0.284 10 10 BCCEMN C[NH2+][C@H]1CCc2cc([O-])c(O)cc2C1=O ZINC000039096640 384104069 /nfs/dbraw/zinc/10/40/69/384104069.db2.gz UPXUVWQMAPPLBL-QMMMGPOBSA-N 0 1 207.229 0.815 10 10 BCCEMN COC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1 ZINC000575408793 387009351 /nfs/dbraw/zinc/00/93/51/387009351.db2.gz ZXIUEVWCIBKDRZ-UHFFFAOYSA-N 0 1 241.248 0.271 10 10 BCCEMN N[C@H]1c2ccc(N3CCOCC3)cc2NC1=O ZINC000036193535 132340773 /nfs/dbraw/zinc/34/07/73/132340773.db2.gz UFVWRXTVFFTRHE-NSHDSACASA-N 0 1 233.271 0.475 10 10 BCCEMN C[C@H]1CN(c2ccc3c(c2)NC(=O)[C@@H]3N)CCO1 ZINC000036193673 132340801 /nfs/dbraw/zinc/34/08/01/132340801.db2.gz KIAKITZKEDKMOS-QPUJVOFHSA-N 0 1 247.298 0.864 10 10 BCCEMN CC(C)NC(=O)CNCc1ccc(O)c(O)c1 ZINC000035136045 167058316 /nfs/dbraw/zinc/05/83/16/167058316.db2.gz SQVHPPPINQRUFU-UHFFFAOYSA-N 0 1 238.287 0.712 10 10 BCCEMN CCNC(=O)CN(C)Cc1cc(N)ccc1O ZINC000049725862 170055281 /nfs/dbraw/zinc/05/52/81/170055281.db2.gz QNYWJSDBQCEPPD-UHFFFAOYSA-N 0 1 237.303 0.542 10 10 BCCEMN CN1CCN(c2cc3c(cc2N)OCCO3)CC1 ZINC000019868048 173095484 /nfs/dbraw/zinc/09/54/84/173095484.db2.gz MOECWDSMFCWNON-UHFFFAOYSA-N 0 1 249.314 0.792 10 10 BCCEMN COC(CNCc1ccc(O)c(O)c1)OC ZINC000037389070 173962735 /nfs/dbraw/zinc/96/27/35/173962735.db2.gz ZIRYTNSYPBNKKD-UHFFFAOYSA-N 0 1 227.260 0.806 10 10 BCCEMN COc1ccc(F)c([C@H](N)C[NH3+])c1O ZINC000072200565 175126947 /nfs/dbraw/zinc/12/69/47/175126947.db2.gz WVVUBDCFCAWBFZ-ZCFIWIBFSA-N 0 1 200.213 0.498 10 10 BCCEMN C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1C ZINC000110699406 176249172 /nfs/dbraw/zinc/24/91/72/176249172.db2.gz UXMBSCOUWYRJCO-LLVKDONJSA-N 0 1 247.342 0.974 10 10 BCCEMN N[C@H](C[NH3+])c1c(F)ccc(C(=O)[O-])c1O ZINC000072200857 343069731 /nfs/dbraw/zinc/06/97/31/343069731.db2.gz BLSFXLJMGDDTBD-ZCFIWIBFSA-N 0 1 214.196 0.188 10 10 BCCEMN N[C@H]1CCCc2cc(O)c(O)cc2C1=O ZINC000039100401 343383526 /nfs/dbraw/zinc/38/35/26/343383526.db2.gz VEFUMHSCSGZUMW-QMMMGPOBSA-N 0 1 207.229 0.944 10 10 BCCEMN CN(C)c1ccc([C@](C)(N)C(N)=O)cc1 ZINC000037902601 350290475 /nfs/dbraw/zinc/29/04/75/350290475.db2.gz IZSZOBXDIMTFIL-NSHDSACASA-N 0 1 207.277 0.412 10 10 BCCEMN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1 ZINC000100071203 181338656 /nfs/dbraw/zinc/33/86/56/181338656.db2.gz KARWINWPVZJLQK-LRYPNONWSA-N 0 1 203.205 0.541 10 10 BCCEMN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1 ZINC000100395965 181339394 /nfs/dbraw/zinc/33/93/94/181339394.db2.gz KARWINWPVZJLQK-VCKOUUQGSA-N 0 1 203.205 0.541 10 10 BCCEMN Oc1cc2c(cc1CNCc1nnc[nH]1)OCO2 ZINC000042880262 183260898 /nfs/dbraw/zinc/26/08/98/183260898.db2.gz OZIVLXXEZIYVES-UHFFFAOYSA-N 0 1 248.242 0.529 10 10 BCCEMN CCN[C@H]1c2ccc(N(C)CCO)cc2NC1=O ZINC000103054173 170150121 /nfs/dbraw/zinc/15/01/21/170150121.db2.gz HGXMEUXIOLFBHX-LBPRGKRZSA-N 0 1 249.314 0.718 10 10 BCCEMN CN1CCc2cc([C@@H](N)C(N)=O)ccc21 ZINC000050287541 173171723 /nfs/dbraw/zinc/17/17/23/173171723.db2.gz LGAOFAZKZUMKJW-SNVBAGLBSA-N 0 1 205.261 0.164 10 10 BCCEMN N[C@@H](C[NH3+])c1c(F)ccc(C(=O)[O-])c1O ZINC000072200858 343069462 /nfs/dbraw/zinc/06/94/62/343069462.db2.gz BLSFXLJMGDDTBD-LURJTMIESA-N 0 1 214.196 0.188 10 10 BCCEMN CC(C)N(CCO)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000103416761 187291473 /nfs/dbraw/zinc/29/14/73/187291473.db2.gz MQHYCTSQUPWVLF-GFCCVEGCSA-N 0 1 249.314 0.846 10 10 BCCEMN Nc1ccc(CN2CCOCC2)c(O)c1 ZINC000117777797 347194888 /nfs/dbraw/zinc/19/48/88/347194888.db2.gz YKLTUHSLVJVJDK-UHFFFAOYSA-N 0 1 208.261 0.807 10 10 BCCEMN NC(=O)Cc1noc2c1ccc(O)c2O ZINC000039200201 181247236 /nfs/dbraw/zinc/24/72/36/181247236.db2.gz BGVCUFBZMIMXDR-UHFFFAOYSA-N 0 1 208.173 0.267 10 10 BCCEMN CC(C)N[C@@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000037943541 167129952 /nfs/dbraw/zinc/12/99/52/167129952.db2.gz HZQVPLUXLODGSP-SNVBAGLBSA-N 0 1 224.260 0.622 10 10 BCCEMN COc1cccc(CNCc2nnc[nH]2)c1O ZINC000037919296 175266184 /nfs/dbraw/zinc/26/61/84/175266184.db2.gz TVGONAXRBLANSJ-UHFFFAOYSA-N 0 1 234.259 0.809 10 10 BCCEMN CN1CCCc2cc([C@@H](N)C(N)=O)ccc21 ZINC000050287546 536397136 /nfs/dbraw/zinc/39/71/36/536397136.db2.gz WMSIOEUCYWWDNJ-LLVKDONJSA-N 0 1 219.288 0.554 10 10 BCCEMN N[C@@H]1CCCc2cc(O)c(O)cc2C1=O ZINC000039100400 343383592 /nfs/dbraw/zinc/38/35/92/343383592.db2.gz VEFUMHSCSGZUMW-MRVPVSSYSA-N 0 1 207.229 0.944 10 10 BCCEMN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1 ZINC000255982481 345764800 /nfs/dbraw/zinc/76/48/00/345764800.db2.gz KARWINWPVZJLQK-ZETCQYMHSA-N 0 1 203.205 0.541 10 10 BCCEMN CN(C)CC(=O)NCc1ccc(N)cc1 ZINC000159725780 350986004 /nfs/dbraw/zinc/98/60/04/350986004.db2.gz PWIXUFUPPPSBEL-UHFFFAOYSA-N 0 1 207.277 0.447 10 10 BCCEMN C[NH2+][C@@H]1CCc2cc([O-])c(O)cc2C1=O ZINC000039096639 384104049 /nfs/dbraw/zinc/10/40/49/384104049.db2.gz UPXUVWQMAPPLBL-MRVPVSSYSA-N 0 1 207.229 0.815 10 10 BCCEMN C[C@H]1COCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194809 132340690 /nfs/dbraw/zinc/34/06/90/132340690.db2.gz NTRGJAYORDOVDZ-QPUJVOFHSA-N 0 1 247.298 0.864 10 10 BCCEMN CNC(=O)CN(Cc1ccc(N)cc1)C1CC1 ZINC000035365981 173273331 /nfs/dbraw/zinc/27/33/31/173273331.db2.gz CUGRHTVTOMLLAZ-UHFFFAOYSA-N 0 1 233.315 0.979 10 10 BCCEMN COc1ccc(F)c([C@H]([NH3+])CO)c1[O-] ZINC000072197896 175126833 /nfs/dbraw/zinc/12/68/33/175126833.db2.gz LUBXBJGEJAZBEI-ZCFIWIBFSA-N 0 1 201.197 0.532 10 10 BCCEMN O=C1NCC[C@H]1NCc1ccc2c(c1)CCO2 ZINC000769851851 585565142 /nfs/dbraw/zinc/56/51/42/585565142.db2.gz OQRWCKGZAAZCRG-LLVKDONJSA-N 0 1 232.283 0.600 10 10 BCCEMN CC(C)[C@@H](NCc1ccc(O)c(O)c1)C(N)=O ZINC000231040236 538952191 /nfs/dbraw/zinc/95/21/91/538952191.db2.gz LGYANTNMVXSWBT-LLVKDONJSA-N 0 1 238.287 0.697 10 10 BCCEMN [NH3+][C@H](C(=O)[O-])c1cc(F)c(F)cc1O ZINC000072191205 188307292 /nfs/dbraw/zinc/30/72/92/188307292.db2.gz CIUPNZQOGOJGPQ-ZETCQYMHSA-N 0 1 203.144 0.755 10 10 BCCEMN O=C1NC(=O)C(=C/C=C\c2ccco2)C(=O)N1 ZINC000006096951 355861562 /nfs/dbraw/zinc/86/15/62/355861562.db2.gz PRGJOMANJQAXIH-IWQZZHSRSA-N 0 1 232.195 0.585 10 10 BCCEMN CN(C)C[C@@H]1OC(=O)c2cc(O)c(O)cc21 ZINC000039098594 384102665 /nfs/dbraw/zinc/10/26/65/384102665.db2.gz NYPAVWXJDZCUBB-JTQLQIEISA-N 0 1 223.228 0.871 10 10 BCCEMN N[C@@H](C[NH3+])c1c([O-])cc(F)c(F)c1F ZINC000072200672 384815145 /nfs/dbraw/zinc/81/51/45/384815145.db2.gz NEQILQHMBKGSHZ-BYPYZUCNSA-N 0 1 206.167 0.768 10 10 BCCEMN C[C@H]1CN(C)CCN1C(=O)Cc1ccc(N)cc1 ZINC000226401450 177233429 /nfs/dbraw/zinc/23/34/29/177233429.db2.gz WPOLDNRHYDLENL-NSHDSACASA-N 0 1 247.342 0.974 10 10 BCCEMN O=C([O-])[C@@H]1CS[C@H](c2ccc(O)cc2O)[NH2+]1 ZINC000033486947 345800645 /nfs/dbraw/zinc/80/06/45/345800645.db2.gz GYBITJROHWLVSE-IONNQARKSA-N 0 1 241.268 0.886 10 10 BCCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@@H](O)CO ZINC000083358384 183142407 /nfs/dbraw/zinc/14/24/07/183142407.db2.gz IKXQFIHLGBYDAJ-SECBINFHSA-N 0 1 231.679 0.488 10 10 BCCEMN C[C@@H]1COCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194807 132340453 /nfs/dbraw/zinc/34/04/53/132340453.db2.gz NTRGJAYORDOVDZ-PRHODGIISA-N 0 1 247.298 0.864 10 10 BCCEMN CNC(=O)CN(C)Cc1cc(N)ccc1O ZINC000037273656 173270895 /nfs/dbraw/zinc/27/08/95/173270895.db2.gz KVLQEYNDTOINII-UHFFFAOYSA-N 0 1 223.276 0.152 10 10 BCCEMN CCn1cc(C=C2C(=O)NC(=O)N(C)C2=O)cn1 ZINC000096577723 644821972 /nfs/dbraw/zinc/82/19/72/644821972.db2.gz JNNBGZNKZLCIAZ-XBXARRHUSA-N 0 1 248.242 0.835 10 10 BCCEMN C[C@@H](NC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000101270454 360142535 /nfs/dbraw/zinc/14/25/35/360142535.db2.gz XPHQCGACMYIDJE-ZCFIWIBFSA-N 0 1 213.237 0.769 10 10 BCCEMN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1 ZINC000100071201 181338745 /nfs/dbraw/zinc/33/87/45/181338745.db2.gz KARWINWPVZJLQK-CCDRKZJDSA-N 0 1 203.205 0.541 10 10 BCCEMN [NH3+]C[C@@H](O)c1c(F)cc([O-])c(O)c1F ZINC000013834249 387590593 /nfs/dbraw/zinc/59/05/93/387590593.db2.gz OGFDKGAXVKUJBQ-RXMQYKEDSA-N 0 1 205.160 0.368 10 10 BCCEMN CN[C@H]1c2ccc(N3CCOCC3)cc2NC1=O ZINC000036193539 132340449 /nfs/dbraw/zinc/34/04/49/132340449.db2.gz RWVMWKCNTYFHFQ-LBPRGKRZSA-N 0 1 247.298 0.736 10 10 BCCEMN CCN[C@@H]1c2ccc(N(C)CCO)cc2NC1=O ZINC000037899446 170165767 /nfs/dbraw/zinc/16/57/67/170165767.db2.gz HGXMEUXIOLFBHX-GFCCVEGCSA-N 0 1 249.314 0.718 10 10 BCCEMN CNCc1nnnn1-c1ccc(OC)cc1 ZINC000054744285 173398698 /nfs/dbraw/zinc/39/86/98/173398698.db2.gz RSLBVKQNCSHBBE-UHFFFAOYSA-N 0 1 219.248 0.390 10 10 BCCEMN [NH3+]CC(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000034578131 490106460 /nfs/dbraw/zinc/10/64/60/490106460.db2.gz CVKBCPIQGHWCJG-UHFFFAOYSA-N 0 1 212.161 0.147 10 10 BCCEMN [O-]c1ccc(Cl)cc1C[NH2+]C(CO)CO ZINC000083690622 183033800 /nfs/dbraw/zinc/03/38/00/183033800.db2.gz LHZDRWYJMLCOOO-UHFFFAOYSA-N 0 1 231.679 0.488 10 10 BCCEMN C[NH2+][C@H]1CCc2c(O)c([O-])ccc2C1=O ZINC000100250597 384628409 /nfs/dbraw/zinc/62/84/09/384628409.db2.gz KVQODNTVZFTUMJ-QMMMGPOBSA-N 0 1 207.229 0.815 10 10 BCCEMN C[C@@H]1CN(C)CCN1C(=O)Cc1ccc(N)cc1 ZINC000226401444 176267390 /nfs/dbraw/zinc/26/73/90/176267390.db2.gz WPOLDNRHYDLENL-LLVKDONJSA-N 0 1 247.342 0.974 10 10 BCCEMN CN1CCCc2cc([C@H](N)C(N)=O)ccc21 ZINC000050287544 536398012 /nfs/dbraw/zinc/39/80/12/536398012.db2.gz WMSIOEUCYWWDNJ-NSHDSACASA-N 0 1 219.288 0.554 10 10 BCCEMN O=C(CSc1nccs1)N1CCNCC1 ZINC000043403206 182011137 /nfs/dbraw/zinc/01/11/37/182011137.db2.gz HXSGDKGVFPVRJK-UHFFFAOYSA-N 0 1 243.357 0.667 10 10 BCCEMN CN(C)C[C@H]1OC(=O)c2cc(O)c(O)cc21 ZINC000039098593 384104064 /nfs/dbraw/zinc/10/40/64/384104064.db2.gz NYPAVWXJDZCUBB-SNVBAGLBSA-N 0 1 223.228 0.871 10 10 BCCEMN C[C@@H]1CN(c2ccc3c(c2)NC(=O)[C@@H]3N)CCO1 ZINC000036193670 132340700 /nfs/dbraw/zinc/34/07/00/132340700.db2.gz KIAKITZKEDKMOS-PRHODGIISA-N 0 1 247.298 0.864 10 10 BCCEMN CC(C)N[C@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000037943540 167138172 /nfs/dbraw/zinc/13/81/72/167138172.db2.gz HZQVPLUXLODGSP-JTQLQIEISA-N 0 1 224.260 0.622 10 10 BCCEMN CCNC(=O)[C@@H](C)NCc1ccc(O)c(O)c1 ZINC000035136230 170087590 /nfs/dbraw/zinc/08/75/90/170087590.db2.gz FXJJWXDFJDUKIQ-MRVPVSSYSA-N 0 1 238.287 0.712 10 10 BCCEMN CCNC(=O)[C@H](C)NCc1ccc(O)c(O)c1 ZINC000035136231 170094802 /nfs/dbraw/zinc/09/48/02/170094802.db2.gz FXJJWXDFJDUKIQ-QMMMGPOBSA-N 0 1 238.287 0.712 10 10 BCCEMN CN1CCc2cc([C@H](N)C(N)=O)ccc21 ZINC000050287539 173172543 /nfs/dbraw/zinc/17/25/43/173172543.db2.gz LGAOFAZKZUMKJW-JTQLQIEISA-N 0 1 205.261 0.164 10 10 BCCEMN CNC(=O)[C@H](C)NCc1ccc(O)c(O)c1 ZINC000042341978 173302880 /nfs/dbraw/zinc/30/28/80/173302880.db2.gz FCFMOMOEHKFYGS-ZETCQYMHSA-N 0 1 224.260 0.322 10 10 BCCEMN COc1ccc(F)c([C@@H](N)C[NH3+])c1O ZINC000072200566 175126740 /nfs/dbraw/zinc/12/67/40/175126740.db2.gz WVVUBDCFCAWBFZ-LURJTMIESA-N 0 1 200.213 0.498 10 10 BCCEMN C[C@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1C ZINC000110699408 177218356 /nfs/dbraw/zinc/21/83/56/177218356.db2.gz UXMBSCOUWYRJCO-NSHDSACASA-N 0 1 247.342 0.974 10 10 BCCEMN N[C@@H](C[NH3+])c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000072200898 343069552 /nfs/dbraw/zinc/06/95/52/343069552.db2.gz RXLBJFFXQNHBOE-ZETCQYMHSA-N 0 1 215.184 0.398 10 10 BCCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@H](O)CO ZINC000083358383 183110790 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