smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [N-]=[N+]=CC(=O)CNC(=S)Nc1ccccc1 ZINC000096297839 181207604 /nfs/dbraw/zinc/20/76/04/181207604.db2.gz PJVWIDIHXUGUPL-UHFFFAOYSA-O 0 3 235.292 0.852 10 10 BCCEHN CC(C)[C@H]([NH2+]Cc1ccccc1[O-])C(N)=O ZINC000223956936 538594647 /nfs/dbraw/zinc/59/46/47/538594647.db2.gz TWGPQMNODHTUAE-NSHDSACASA-N 0 3 222.288 0.992 10 10 BCCEHN NCC(=O)NCc1cc(Cl)ccc1O ZINC000083348058 181354656 /nfs/dbraw/zinc/35/46/56/181354656.db2.gz IMANJQYHIOFAKW-UHFFFAOYSA-N 0 3 214.652 0.621 10 10 BCCEHN Oc1ccc([C@H](O)C2=NCCN2)cc1O ZINC000006092126 183278792 /nfs/dbraw/zinc/27/87/92/183278792.db2.gz QXTDBFMUJTXKNQ-VIFPVBQESA-N 0 3 208.217 0.133 10 10 BCCEHN CN1CC[C@@H]([NH2+]Cc2cccc(O)c2[O-])C1 ZINC000042546171 173124068 /nfs/dbraw/zinc/12/40/68/173124068.db2.gz ROVOTNTZBQIHMJ-SNVBAGLBSA-N 0 3 222.288 0.892 10 10 BCCEHN CN1CC[C@@H]([NH2+]Cc2ccc(O)cc2[O-])C1 ZINC000042544021 173124644 /nfs/dbraw/zinc/12/46/44/173124644.db2.gz UTEXNEGEGXEYCY-SNVBAGLBSA-N 0 3 222.288 0.892 10 10 BCCEHN CN1CC[C@H]([NH2+]Cc2cccc(O)c2[O-])C1 ZINC000042546168 173153444 /nfs/dbraw/zinc/15/34/44/173153444.db2.gz ROVOTNTZBQIHMJ-JTQLQIEISA-N 0 3 222.288 0.892 10 10 BCCEHN CNC(=O)[C@@H](C)NCc1cccc(O)c1O ZINC000042562193 173295301 /nfs/dbraw/zinc/29/53/01/173295301.db2.gz UFJRDWTYNHAYEH-SSDOTTSWSA-N 0 3 224.260 0.322 10 10 BCCEHN CNC(=O)[C@H](C)N[C@H](C)c1cc(O)ccc1O ZINC000042560453 173303695 /nfs/dbraw/zinc/30/36/95/173303695.db2.gz YRTCIXDPWHGNHE-SFYZADRCSA-N 0 3 238.287 0.883 10 10 BCCEHN COc1ccc([C@@H](C)[NH2+][C@@H](C)C(N)=O)c([O-])c1 ZINC000035792611 175177455 /nfs/dbraw/zinc/17/74/55/175177455.db2.gz DMVSJRVAZSQBJZ-SFYZADRCSA-N 0 3 238.287 0.925 10 10 BCCEHN C[C@H](NCc1ccc2c(c1)CCN2C)C(N)=O ZINC000050286501 176875125 /nfs/dbraw/zinc/87/51/25/176875125.db2.gz YRMVDBROHROQOP-VIFPVBQESA-N 0 3 233.315 0.642 10 10 BCCEHN [O-]c1ccc(F)cc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000706720979 712153317 /nfs/dbraw/zinc/15/33/17/712153317.db2.gz FRGFZXDJMAVTKE-CMPLNLGQSA-N 0 3 241.262 0.771 10 10 BCCEHN C[C@H]([NH3+])[C@H](O)c1ccc(O)c([O-])c1F ZINC000039096246 343382624 /nfs/dbraw/zinc/38/26/24/343382624.db2.gz ZJWAKMGUZLRTNE-NVNXEXLPSA-N 0 3 201.197 0.618 10 10 BCCEHN COc1ccc(NN=C(C(=N)N)C(N)=O)cc1 ZINC000252588912 363912559 /nfs/dbraw/zinc/91/25/59/363912559.db2.gz AFSSXZJBQUPBPV-QMMMGPOBSA-N 0 3 235.247 0.569 10 10 BCCEHN O=C(NC1CC[NH2+]CC1)c1cccc(O)c1[O-] ZINC000072112923 182116014 /nfs/dbraw/zinc/11/60/14/182116014.db2.gz DIFHWCKQWATHHM-UHFFFAOYSA-N 0 3 236.271 0.580 10 10 BCCEHN [O-]c1c(O)cc(CC2=[NH+]CCN2)cc1F ZINC000040466769 183256984 /nfs/dbraw/zinc/25/69/84/183256984.db2.gz WLFOSTFRKCEQJD-UHFFFAOYSA-N 0 3 210.208 0.781 10 10 BCCEHN [O-]c1cc(CC2=[NH+]CCN2)cc(F)c1O ZINC000040466769 183256986 /nfs/dbraw/zinc/25/69/86/183256986.db2.gz WLFOSTFRKCEQJD-UHFFFAOYSA-N 0 3 210.208 0.781 10 10 BCCEHN Cn1c2ccccc2c([O-])c([N+]#N)c1=O ZINC000096715250 385040884 /nfs/dbraw/zinc/04/08/84/385040884.db2.gz GCHYBQKAOCOTMR-UHFFFAOYSA-N 0 3 202.193 0.526 10 10 BCCEHN CN1c2ccccc2C(=O)C(=[N+]=[N-])C1=O ZINC000096715250 385040888 /nfs/dbraw/zinc/04/08/88/385040888.db2.gz GCHYBQKAOCOTMR-UHFFFAOYSA-N 0 3 202.193 0.526 10 10 BCCEHN CN[C@H]1Cc2cc(O)c(O)cc2N(C)C1=O ZINC000039098492 132346348 /nfs/dbraw/zinc/34/63/48/132346348.db2.gz IMYADYXMTGDERO-ZETCQYMHSA-N 0 3 222.244 0.205 10 10 BCCEHN CN1CC[C@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000042543655 173149957 /nfs/dbraw/zinc/14/99/57/173149957.db2.gz MBAHNNSHAVCCED-NSHDSACASA-N 0 3 249.314 0.468 10 10 BCCEHN CN1CC[C@H]([NH2+]Cc2ccc(O)cc2[O-])C1 ZINC000042544019 173151661 /nfs/dbraw/zinc/15/16/61/173151661.db2.gz UTEXNEGEGXEYCY-JTQLQIEISA-N 0 3 222.288 0.892 10 10 BCCEHN CNC(=O)[C@H](C)N[C@@H](C)c1cc(O)ccc1O ZINC000042560450 173302895 /nfs/dbraw/zinc/30/28/95/173302895.db2.gz YRTCIXDPWHGNHE-YUMQZZPRSA-N 0 3 238.287 0.883 10 10 BCCEHN CN1CCCc2cc(CNCC(N)=O)ccc21 ZINC000050285742 536396606 /nfs/dbraw/zinc/39/66/06/536396606.db2.gz KGWKACBMPSXPIR-UHFFFAOYSA-N 0 3 233.315 0.644 10 10 BCCEHN [O-]c1ccc(F)cc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000706720981 712153103 /nfs/dbraw/zinc/15/31/03/712153103.db2.gz FRGFZXDJMAVTKE-JQWIXIFHSA-N 0 3 241.262 0.771 10 10 BCCEHN N[C@@H](Cn1ccnc1)c1ccc(O)c(O)c1 ZINC000011848855 345031484 /nfs/dbraw/zinc/03/14/84/345031484.db2.gz QYJXFPIANPYRBI-VIFPVBQESA-N 0 3 219.244 0.994 10 10 BCCEHN [N-]=[N+]=CC(=O)CN1C(=O)c2ccccc2C1=O ZINC000095869816 181208331 /nfs/dbraw/zinc/20/83/31/181208331.db2.gz PMPIEEKZIFZYFJ-UHFFFAOYSA-N 0 3 230.203 0.162 10 10 BCCEHN NC(=O)C1CCN(Cc2ccc(N)cc2)CC1 ZINC000022212560 181217415 /nfs/dbraw/zinc/21/74/15/181217415.db2.gz LVHRNLYLGLNXLJ-UHFFFAOYSA-N 0 3 233.315 0.966 10 10 BCCEHN Cc1ccc([O-])c(C[NH2+]C(CO)CO)c1 ZINC000083693177 384793974 /nfs/dbraw/zinc/79/39/74/384793974.db2.gz PEGBIGKWNBAUDO-UHFFFAOYSA-N 0 3 211.261 0.143 10 10 BCCEHN CN1CC[C@@H](NC(=O)Cc2ccc(N)cc2)C1 ZINC000042543571 173122047 /nfs/dbraw/zinc/12/20/47/173122047.db2.gz VUYZNNQKLYFJSF-GFCCVEGCSA-N 0 3 233.315 0.632 10 10 BCCEHN CN1CC[C@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543967 173151977 /nfs/dbraw/zinc/15/19/77/173151977.db2.gz PSRMTALXRARKIG-JTQLQIEISA-N 0 3 222.288 0.892 10 10 BCCEHN CNC(=O)[C@H](C)NCc1cc(C)ccc1O ZINC000070955348 173302778 /nfs/dbraw/zinc/30/27/78/173302778.db2.gz QDZGKRKCTVIVCO-VIFPVBQESA-N 0 3 222.288 0.925 10 10 BCCEHN COc1ccc(F)c([C@H]([NH3+])CN)c1[O-] ZINC000072200565 175126952 /nfs/dbraw/zinc/12/69/52/175126952.db2.gz WVVUBDCFCAWBFZ-ZCFIWIBFSA-N 0 3 200.213 0.498 10 10 BCCEHN COc1ccc(N(C)CC[C@@H](N)C(N)=O)cc1 ZINC000062528481 175136105 /nfs/dbraw/zinc/13/61/05/175136105.db2.gz NQCVTBBVHNSVQF-LLVKDONJSA-N 0 3 237.303 0.334 10 10 BCCEHN O=C1NCCC[C@H]1[NH2+]Cc1ccccc1[O-] ZINC000050394114 643696280 /nfs/dbraw/zinc/69/62/80/643696280.db2.gz QYIGAKROHLKANC-SNVBAGLBSA-N 0 3 220.272 0.760 10 10 BCCEHN CC(C)([NH2+]Cc1ccccc1[O-])C(N)=O ZINC000040674044 187284181 /nfs/dbraw/zinc/28/41/81/187284181.db2.gz CPOXETZZJYMRJN-UHFFFAOYSA-N 0 3 208.261 0.746 10 10 BCCEHN CC(C)(CO)[NH2+]Cc1ccc(O)cc1[O-] ZINC000020196332 188352241 /nfs/dbraw/zinc/35/22/41/188352241.db2.gz STVOPIFAQKFKJJ-UHFFFAOYSA-N 0 3 211.261 0.958 10 10 BCCEHN CCCn1ccnc1C1=C[C@H](O)CNC1 ZINC000675076538 538511755 /nfs/dbraw/zinc/51/17/55/538511755.db2.gz CUOPPYQKPMIFQN-JTQLQIEISA-N 0 3 207.277 0.641 10 10 BCCEHN CCCn1ccnc1C1=C[C@@H](O)CNC1 ZINC000675076539 538511572 /nfs/dbraw/zinc/51/15/72/538511572.db2.gz CUOPPYQKPMIFQN-SNVBAGLBSA-N 0 3 207.277 0.641 10 10 BCCEHN [O-]c1ccc(F)cc1C[NH2+]CCc1nnc[nH]1 ZINC000226620204 183275041 /nfs/dbraw/zinc/27/50/41/183275041.db2.gz MLVNRZJVRVJWSU-UHFFFAOYSA-N 0 3 236.250 0.982 10 10 BCCEHN COc1ccc(N2CCNCC2)c(O)c1 ZINC000082944856 384731808 /nfs/dbraw/zinc/73/18/08/384731808.db2.gz ZUSJKBHXJDKZPH-UHFFFAOYSA-N 0 3 208.261 0.810 10 10 BCCEHN CNC(=O)CNCc1ccc2c(c1)CCCN2C ZINC000050286448 132358891 /nfs/dbraw/zinc/35/88/91/132358891.db2.gz NBOKPDQXZZEQSS-UHFFFAOYSA-N 0 3 247.342 0.905 10 10 BCCEHN CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(O)cc1[O-] ZINC000042560318 173295277 /nfs/dbraw/zinc/29/52/77/173295277.db2.gz HBQFBAADLBNWTH-JGVFFNPUSA-N 0 3 238.287 0.883 10 10 BCCEHN CNC(=O)[C@@H]1CCCN1Cc1cc(N)ccc1O ZINC000042391274 173298599 /nfs/dbraw/zinc/29/85/99/173298599.db2.gz CRZLWYABGLDVED-NSHDSACASA-N 0 3 249.314 0.685 10 10 BCCEHN CNC(=O)[C@H]1CCCN1Cc1cc(N)ccc1O ZINC000042391278 173307227 /nfs/dbraw/zinc/30/72/27/173307227.db2.gz CRZLWYABGLDVED-LLVKDONJSA-N 0 3 249.314 0.685 10 10 BCCEHN C[C@H](NCC(N)=O)c1cc(O)ccc1O ZINC000022145341 176834603 /nfs/dbraw/zinc/83/46/03/176834603.db2.gz MPGJKGCXKZZSGM-LURJTMIESA-N 0 3 210.233 0.234 10 10 BCCEHN CN1C[C@H](C[NH2+]Cc2ccccc2[O-])CC1=O ZINC000722746366 711470146 /nfs/dbraw/zinc/47/01/46/711470146.db2.gz JEYXZPXIDAYPIJ-JTQLQIEISA-N 0 3 234.299 0.960 10 10 BCCEHN CC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-] ZINC000096361005 187289223 /nfs/dbraw/zinc/28/92/23/187289223.db2.gz FMAPWLAZHIZYEH-NSHDSACASA-O 0 3 232.263 0.613 10 10 BCCEHN N[C@H](Cn1cccn1)c1ccc(O)c(O)c1 ZINC000011848822 345031489 /nfs/dbraw/zinc/03/14/89/345031489.db2.gz BYUJTLAXRLVONZ-SECBINFHSA-N 0 3 219.244 0.994 10 10 BCCEHN Cc1cccc(C[NH2+]C[C@@H](O)CO)c1[O-] ZINC000083346535 179092146 /nfs/dbraw/zinc/09/21/46/179092146.db2.gz WRXLKDZTOPSIIZ-SNVBAGLBSA-N 0 3 211.261 0.143 10 10 BCCEHN [N-]=[N+]=CC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096361009 181208154 /nfs/dbraw/zinc/20/81/54/181208154.db2.gz XDJCNTDGQPSTAJ-UHFFFAOYSA-O 0 3 249.206 0.204 10 10 BCCEHN NC(=O)[C@@H]1CCCCN1Cc1cc(N)ccc1O ZINC000042403911 181267635 /nfs/dbraw/zinc/26/76/35/181267635.db2.gz QFBAORQVNFOVFK-NSHDSACASA-N 0 3 249.314 0.814 10 10 BCCEHN [O-]c1cc(O)ccc1CN1CC[NH2+]CC1 ZINC000038086587 183269479 /nfs/dbraw/zinc/26/94/79/183269479.db2.gz JWKCUZHUSIXFFB-UHFFFAOYSA-N 0 3 208.261 0.503 10 10 BCCEHN Oc1ccc([C@H](O)CNC[C@@H]2CO2)cc1O ZINC000039096014 183278218 /nfs/dbraw/zinc/27/82/18/183278218.db2.gz AFFQONGPKISBCD-LDYMZIIASA-N 0 3 225.244 0.120 10 10 BCCEHN CN1CC[C@H](NC(=O)Cc2ccc(N)cc2)C1 ZINC000042543569 173150109 /nfs/dbraw/zinc/15/01/09/173150109.db2.gz VUYZNNQKLYFJSF-LBPRGKRZSA-N 0 3 233.315 0.632 10 10 BCCEHN CNC(=O)CN[C@H](C)c1cc(O)ccc1O ZINC000087728077 173277887 /nfs/dbraw/zinc/27/78/87/173277887.db2.gz SCDQNFVJEIYJFA-SSDOTTSWSA-N 0 3 224.260 0.494 10 10 BCCEHN COc1ccc(C[NH2+]CCCO)c([O-])c1 ZINC000040906005 175107007 /nfs/dbraw/zinc/10/70/07/175107007.db2.gz WFZIAQKNHCQVIV-UHFFFAOYSA-N 0 3 211.261 0.873 10 10 BCCEHN COc1ccc(C[NH2+][C@@H](C)CO)c([O-])c1 ZINC000040906138 175109494 /nfs/dbraw/zinc/10/94/94/175109494.db2.gz YBKDMWLKYPIYCN-QMMMGPOBSA-N 0 3 211.261 0.871 10 10 BCCEHN COc1ccc([C@H](C)[NH2+][C@@H](C)C(N)=O)c([O-])c1 ZINC000035792608 175189258 /nfs/dbraw/zinc/18/92/58/175189258.db2.gz DMVSJRVAZSQBJZ-YUMQZZPRSA-N 0 3 238.287 0.925 10 10 BCCEHN C[C@@H](c1ccccc1O)N(C)C(=O)CN ZINC000037826491 176024688 /nfs/dbraw/zinc/02/46/88/176024688.db2.gz BBTQTWCUYGUOAY-QMMMGPOBSA-N 0 3 208.261 0.870 10 10 BCCEHN NC(=O)C1CC([NH2+]Cc2ccccc2[O-])C1 ZINC000716754664 712572262 /nfs/dbraw/zinc/57/22/62/712572262.db2.gz JFYPSFOAOKZIKA-UHFFFAOYSA-N 0 3 220.272 0.746 10 10 BCCEHN N[C@@H](Cn1cccn1)c1ccc(O)c(O)c1 ZINC000011848821 345031147 /nfs/dbraw/zinc/03/11/47/345031147.db2.gz BYUJTLAXRLVONZ-VIFPVBQESA-N 0 3 219.244 0.994 10 10 BCCEHN COC(=O)[C@H]1CC[C@@H](C([O-])=C[N+]#N)CC1 ZINC000584607075 358267268 /nfs/dbraw/zinc/26/72/68/358267268.db2.gz XTDXIAHHPPZGEZ-OCAPTIKFSA-N 0 3 210.233 0.836 10 10 BCCEHN [O-]c1cc(F)c(CC2=[NH+]CCN2)cc1O ZINC000040465826 183259070 /nfs/dbraw/zinc/25/90/70/183259070.db2.gz PPPBZEXMVSHNPG-UHFFFAOYSA-N 0 3 210.208 0.781 10 10 BCCEHN C[C@@H](Oc1ccc(N2CCNCC2)cc1)C(N)=O ZINC000035650797 132338822 /nfs/dbraw/zinc/33/88/22/132338822.db2.gz BCMKULGIQTYZNF-SNVBAGLBSA-N 0 3 249.314 0.349 10 10 BCCEHN CN(C)C(=O)CC[NH2+]Cc1ccc(O)cc1[O-] ZINC000037751487 172360275 /nfs/dbraw/zinc/36/02/75/172360275.db2.gz LIPCQFHVELBWPO-UHFFFAOYSA-N 0 3 238.287 0.666 10 10 BCCEHN CNC(=O)[C@@H](C)NCc1cc(OC)ccc1O ZINC000042561029 173294936 /nfs/dbraw/zinc/29/49/36/173294936.db2.gz DZEZFNZQMXWRNC-MRVPVSSYSA-N 0 3 238.287 0.625 10 10 BCCEHN CNC(=O)[C@@H](C)NCc1ccc2c(c1)CCN2C ZINC000050286832 173295411 /nfs/dbraw/zinc/29/54/11/173295411.db2.gz MBFXHWWFTJKCGH-SNVBAGLBSA-N 0 3 247.342 0.903 10 10 BCCEHN CNC(=O)[C@H](C)NCc1ccc2c(c1)CCN2C ZINC000050286831 173302952 /nfs/dbraw/zinc/30/29/52/173302952.db2.gz MBFXHWWFTJKCGH-JTQLQIEISA-N 0 3 247.342 0.903 10 10 BCCEHN [O-]c1ccccc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000706791643 712155998 /nfs/dbraw/zinc/15/59/98/712155998.db2.gz VAAINFVVPIBGSM-PWSUYJOCSA-N 0 3 223.272 0.632 10 10 BCCEHN CC(=O)NCC[NH2+]Cc1c([O-])cccc1O ZINC000039098803 187263681 /nfs/dbraw/zinc/26/36/81/187263681.db2.gz GBHIDJIAJHBXJU-UHFFFAOYSA-N 0 3 224.260 0.324 10 10 BCCEHN COc1ccc(N2CCNCC2)cc1CO ZINC000167486591 346709804 /nfs/dbraw/zinc/70/98/04/346709804.db2.gz WPNDCVFUXXUMTD-UHFFFAOYSA-N 0 3 222.288 0.597 10 10 BCCEHN CC(C)[C@@H]([NH2+]Cc1ccccc1[O-])C(N)=O ZINC000223956890 538593276 /nfs/dbraw/zinc/59/32/76/538593276.db2.gz TWGPQMNODHTUAE-LLVKDONJSA-N 0 3 222.288 0.992 10 10 BCCEHN N#[N+]C=C([O-])Cc1ccccc1CC([O-])=C[N+]#N ZINC000584630831 358301866 /nfs/dbraw/zinc/30/18/66/358301866.db2.gz RETFOTRXSHRUER-UHFFFAOYSA-N 0 3 242.238 0.511 10 10 BCCEHN Oc1ccc([C@H](O)CNC[C@H]2CO2)cc1O ZINC000039096018 183278855 /nfs/dbraw/zinc/27/88/55/183278855.db2.gz AFFQONGPKISBCD-GZMMTYOYSA-N 0 3 225.244 0.120 10 10 BCCEHN C[C@@H](CCO)[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000096811644 384480363 /nfs/dbraw/zinc/48/03/63/384480363.db2.gz OPOCGBZFJNCTML-QMMMGPOBSA-N 0 3 239.271 0.981 10 10 BCCEHN C[C@H](CCO)[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000096811645 384480984 /nfs/dbraw/zinc/48/09/84/384480984.db2.gz OPOCGBZFJNCTML-MRVPVSSYSA-N 0 3 239.271 0.981 10 10 BCCEHN C[C@H]([NH2+]C(CO)CO)c1ccccc1[O-] ZINC000083689745 384791981 /nfs/dbraw/zinc/79/19/81/384791981.db2.gz WTQAGGFRPKAGSZ-QMMMGPOBSA-N 0 3 211.261 0.396 10 10 BCCEHN COc1cc([O-])c([C@@H]([NH3+])CO)c(OC)c1 ZINC000072198195 384812966 /nfs/dbraw/zinc/81/29/66/384812966.db2.gz ULVAYJYIKCPYIJ-ZETCQYMHSA-N 0 3 213.233 0.402 10 10 BCCEHN COc1cc(F)cc([C@H]([NH3+])CO)c1[O-] ZINC000072197894 384813021 /nfs/dbraw/zinc/81/30/21/384813021.db2.gz BERQNNDAUORYAM-SSDOTTSWSA-N 0 3 201.197 0.532 10 10 BCCEHN CNC(=O)[C@@H](C)NCc1cccc(OC)c1O ZINC000042560299 173295157 /nfs/dbraw/zinc/29/51/57/173295157.db2.gz YFQKCBCEYXXGGK-MRVPVSSYSA-N 0 3 238.287 0.625 10 10 BCCEHN CNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(O)cc1[O-] ZINC000042560321 173295710 /nfs/dbraw/zinc/29/57/10/173295710.db2.gz HBQFBAADLBNWTH-HTQZYQBOSA-N 0 3 238.287 0.883 10 10 BCCEHN CNC(=O)[C@H](C)NCc1cccc(O)c1O ZINC000042562191 173303109 /nfs/dbraw/zinc/30/31/09/173303109.db2.gz UFJRDWTYNHAYEH-ZETCQYMHSA-N 0 3 224.260 0.322 10 10 BCCEHN COc1ccc(CN2CC[NH2+]CC2)c([O-])c1 ZINC000040906896 175099908 /nfs/dbraw/zinc/09/99/08/175099908.db2.gz WZBQLBDYLFYWHD-UHFFFAOYSA-N 0 3 222.288 0.806 10 10 BCCEHN COc1ccc(C[NH2+][C@H](C)CO)c([O-])c1 ZINC000040906140 175111320 /nfs/dbraw/zinc/11/13/20/175111320.db2.gz YBKDMWLKYPIYCN-MRVPVSSYSA-N 0 3 211.261 0.871 10 10 BCCEHN COc1ccc(N(C)CC[C@H](N)C(N)=O)cc1 ZINC000062528478 175136614 /nfs/dbraw/zinc/13/66/14/175136614.db2.gz NQCVTBBVHNSVQF-NSHDSACASA-N 0 3 237.303 0.334 10 10 BCCEHN COc1ccc(C[NH2+]C[C@H](C)O)c([O-])c1 ZINC000040906134 343410845 /nfs/dbraw/zinc/41/08/45/343410845.db2.gz MDPBLBFBCAZDLR-QMMMGPOBSA-N 0 3 211.261 0.871 10 10 BCCEHN C[C@H](C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O ZINC000096291075 187289050 /nfs/dbraw/zinc/28/90/50/187289050.db2.gz JQKZHKCTOBSKNG-SSDOTTSWSA-N 0 3 244.230 0.550 10 10 BCCEHN O[C@H]1CCOc2ccc(N3CCNCC3)cc21 ZINC000167807777 347184306 /nfs/dbraw/zinc/18/43/06/347184306.db2.gz ZBQXETHXHJEKAN-LBPRGKRZSA-N 0 3 234.299 0.912 10 10 BCCEHN NC(=O)[C@H]1CCCN1Cc1cc(N)ccc1O ZINC000037273054 181281955 /nfs/dbraw/zinc/28/19/55/181281955.db2.gz MZERKKPQFQXAKI-SNVBAGLBSA-N 0 3 235.287 0.424 10 10 BCCEHN [O-]c1c(O)cccc1C[NH2+]CCOCCO ZINC000041049403 183084056 /nfs/dbraw/zinc/08/40/56/183084056.db2.gz RAGMTVOWJHQLAA-UHFFFAOYSA-N 0 3 227.260 0.196 10 10 BCCEHN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CN ZINC000039098721 384103091 /nfs/dbraw/zinc/10/30/91/384103091.db2.gz LBEFCZATBYHVCG-SSDOTTSWSA-N 0 3 224.260 0.104 10 10 BCCEHN CCN[C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037945545 170156290 /nfs/dbraw/zinc/15/62/90/170156290.db2.gz DDYCSZHMKGCIBO-NSHDSACASA-N 0 3 221.304 0.889 10 10 BCCEHN CN1CCO[C@H](C[NH2+]Cc2ccccc2[O-])C1 ZINC000105471198 173106843 /nfs/dbraw/zinc/10/68/43/173106843.db2.gz DELBQNUFJUZJNF-GFCCVEGCSA-N 0 3 236.315 0.812 10 10 BCCEHN CNC(=O)[C@H](C)NCc1ccc(N(C)C)cc1 ZINC000042221506 173303239 /nfs/dbraw/zinc/30/32/39/173303239.db2.gz LZNQCNSIHQCDOU-JTQLQIEISA-N 0 3 235.331 0.977 10 10 BCCEHN COCCC[NH2+]Cc1ccc(O)c(O)c1[O-] ZINC000083355267 174248531 /nfs/dbraw/zinc/24/85/31/174248531.db2.gz VBZJROFXHODWNH-UHFFFAOYSA-N 0 3 227.260 0.930 10 10 BCCEHN COc1cc([O-])c([C@H]([NH3+])CN)c(OC)c1 ZINC000072200823 343069610 /nfs/dbraw/zinc/06/96/10/343069610.db2.gz FHCUNYHLLAZBQA-SSDOTTSWSA-N 0 3 212.249 0.368 10 10 BCCEHN N[C@H](Cn1ccnc1)c1ccc(O)c(O)c1 ZINC000011848856 345031312 /nfs/dbraw/zinc/03/13/12/345031312.db2.gz QYJXFPIANPYRBI-SECBINFHSA-N 0 3 219.244 0.994 10 10 BCCEHN NC(=O)[C@@H]1CCCN1Cc1cc(N)ccc1O ZINC000037273056 181269350 /nfs/dbraw/zinc/26/93/50/181269350.db2.gz MZERKKPQFQXAKI-JTQLQIEISA-N 0 3 235.287 0.424 10 10 BCCEHN CC(C)[C@H]([NH2+]Cc1ccc(O)cc1[O-])C(N)=O ZINC000223966802 538596112 /nfs/dbraw/zinc/59/61/12/538596112.db2.gz JBMHEPKYDORJNQ-NSHDSACASA-N 0 3 238.287 0.697 10 10 BCCEHN [NH3+]CC[C@@H]1OC(=O)c2c1ccc([O-])c2O ZINC000039096812 384104227 /nfs/dbraw/zinc/10/42/27/384104227.db2.gz YXVORKXTZQMDTA-ZETCQYMHSA-N 0 3 209.201 0.658 10 10 BCCEHN C[C@H](O)CN1CCN(c2ccc(N)cc2)CC1 ZINC000019862308 132327851 /nfs/dbraw/zinc/32/78/51/132327851.db2.gz UEUPJFNEQOLWGB-NSHDSACASA-N 0 3 235.331 0.772 10 10 BCCEHN C[C@@H](O)CN1CCN(c2ccc(N)cc2)CC1 ZINC000019862305 132328007 /nfs/dbraw/zinc/32/80/07/132328007.db2.gz UEUPJFNEQOLWGB-LLVKDONJSA-N 0 3 235.331 0.772 10 10 BCCEHN CCNC(=O)CN[C@H](C)c1cc(O)ccc1O ZINC000036780397 170065471 /nfs/dbraw/zinc/06/54/71/170065471.db2.gz LFBFAPNMBLJJER-MRVPVSSYSA-N 0 3 238.287 0.885 10 10 BCCEHN CN(C)CCNC(=O)CCc1ccc(N)cc1 ZINC000020186534 172457122 /nfs/dbraw/zinc/45/71/22/172457122.db2.gz CKBKXAFXPQVERN-UHFFFAOYSA-N 0 3 235.331 0.879 10 10 BCCEHN CN1CCN(CC[NH2+]Cc2ccccc2[O-])CC1 ZINC000037759630 173081200 /nfs/dbraw/zinc/08/12/00/173081200.db2.gz UOXFOPPMJHIOCR-UHFFFAOYSA-N 0 3 249.358 0.729 10 10 BCCEHN CN1CC[C@@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000042543657 173121527 /nfs/dbraw/zinc/12/15/27/173121527.db2.gz MBAHNNSHAVCCED-LLVKDONJSA-N 0 3 249.314 0.468 10 10 BCCEHN CN1CC[C@@H](NCc2ccc(O)c(O)c2)C1 ZINC000042543969 173124622 /nfs/dbraw/zinc/12/46/22/173124622.db2.gz PSRMTALXRARKIG-SNVBAGLBSA-N 0 3 222.288 0.892 10 10 BCCEHN O=C1CC[C@H](C[NH2+]Cc2ccccc2[O-])N1 ZINC000070627915 582599291 /nfs/dbraw/zinc/59/92/91/582599291.db2.gz SBBYDZDDOMQSNQ-SNVBAGLBSA-N 0 3 220.272 0.760 10 10 BCCEHN NC[C@@H]1CN(c2ccc(N)cc2)C(=O)O1 ZINC000202542080 589177859 /nfs/dbraw/zinc/17/78/59/589177859.db2.gz DJLNNONBNQLLFF-SECBINFHSA-N 0 3 207.233 0.553 10 10 BCCEHN C[C@@H](NCc1cc2c(cc1O)OCO2)C(N)=O ZINC000042879765 637391484 /nfs/dbraw/zinc/39/14/84/637391484.db2.gz INZNNDGKTNOWEF-ZCFIWIBFSA-N 0 3 238.243 0.084 10 10 BCCEHN CN1C[C@@H](C[NH2+]Cc2ccccc2[O-])CC1=O ZINC000722746367 711470232 /nfs/dbraw/zinc/47/02/32/711470232.db2.gz JEYXZPXIDAYPIJ-SNVBAGLBSA-N 0 3 234.299 0.960 10 10 BCCEHN [O-]c1ccccc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000706791336 712155554 /nfs/dbraw/zinc/15/55/54/712155554.db2.gz VAAINFVVPIBGSM-JQWIXIFHSA-N 0 3 223.272 0.632 10 10 BCCEHN Nc1ccc(CCN2CCN(CCO)CC2)cc1 ZINC000036798310 343324386 /nfs/dbraw/zinc/32/43/86/343324386.db2.gz ATOWJDADTHIRHL-UHFFFAOYSA-N 0 3 249.358 0.421 10 10 BCCEHN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CN ZINC000039098719 343383109 /nfs/dbraw/zinc/38/31/09/343383109.db2.gz LBEFCZATBYHVCG-ZETCQYMHSA-N 0 3 224.260 0.104 10 10 BCCEHN COc1ccc(C[NH2+]C[C@@H](C)O)c([O-])c1 ZINC000040906136 343410828 /nfs/dbraw/zinc/41/08/28/343410828.db2.gz MDPBLBFBCAZDLR-MRVPVSSYSA-N 0 3 211.261 0.871 10 10 BCCEHN Cc1cccc(C[NH2+]C[C@H](O)CO)c1[O-] ZINC000083346534 179093516 /nfs/dbraw/zinc/09/35/16/179093516.db2.gz WRXLKDZTOPSIIZ-JTQLQIEISA-N 0 3 211.261 0.143 10 10 BCCEHN CC(=O)N[C@H](Cc1ccccc1)C(=O)C=[N+]=[N-] ZINC000096361006 188147700 /nfs/dbraw/zinc/14/77/00/188147700.db2.gz FMAPWLAZHIZYEH-LLVKDONJSA-O 0 3 232.263 0.613 10 10 BCCEHN COc1ccc(NN=C(C(=N)N)C(N)=O)cc1 ZINC000252588910 363911704 /nfs/dbraw/zinc/91/17/04/363911704.db2.gz AFSSXZJBQUPBPV-MRVPVSSYSA-N 0 3 235.247 0.569 10 10 BCCEHN [O-]c1ccc2ccccc2c1C[NH2+]C[C@@H](O)CO ZINC000083376889 183142222 /nfs/dbraw/zinc/14/22/22/183142222.db2.gz QLBWQUYPGKBCOM-LLVKDONJSA-N 0 3 247.294 0.988 10 10 BCCEHN COc1cc(F)cc([C@@H]([NH3+])CO)c1[O-] ZINC000072197895 384812363 /nfs/dbraw/zinc/81/23/63/384812363.db2.gz BERQNNDAUORYAM-ZETCQYMHSA-N 0 3 201.197 0.532 10 10 BCCEHN COc1cc(F)cc([C@H]([NH3+])CN)c1[O-] ZINC000072200563 384814659 /nfs/dbraw/zinc/81/46/59/384814659.db2.gz LQNVESGUTRQLHP-SSDOTTSWSA-N 0 3 200.213 0.498 10 10 BCCEHN CN1CCN(c2ccc3c(c2)NC(=O)[C@H]3N)CC1 ZINC000036193588 132340735 /nfs/dbraw/zinc/34/07/35/132340735.db2.gz LGQRZGRVUSULAX-LBPRGKRZSA-N 0 3 246.314 0.390 10 10 BCCEHN CNC(=O)CN[C@@H](C)c1cc(O)ccc1O ZINC000087728076 173277245 /nfs/dbraw/zinc/27/72/45/173277245.db2.gz SCDQNFVJEIYJFA-ZETCQYMHSA-N 0 3 224.260 0.494 10 10 BCCEHN CNC(=O)[C@@H](C)[NH2+]Cc1ccc(OC)cc1[O-] ZINC000042562189 173295040 /nfs/dbraw/zinc/29/50/40/173295040.db2.gz DDIHPMKENPUJJO-MRVPVSSYSA-N 0 3 238.287 0.625 10 10 BCCEHN CNC(=O)[C@H](C)[NH2+]Cc1ccc(OC)cc1[O-] ZINC000042562187 173303061 /nfs/dbraw/zinc/30/30/61/173303061.db2.gz DDIHPMKENPUJJO-QMMMGPOBSA-N 0 3 238.287 0.625 10 10 BCCEHN COc1ccc([O-])c([C@@H](C)[NH2+]CCC(N)=O)c1 ZINC000036746974 175159964 /nfs/dbraw/zinc/15/99/64/175159964.db2.gz PJCVWEDEFLADRE-MRVPVSSYSA-N 0 3 238.287 0.927 10 10 BCCEHN CN[C@@H]1Cc2cc(O)c(O)cc2N(C)C1=O ZINC000039098490 536378254 /nfs/dbraw/zinc/37/82/54/536378254.db2.gz IMYADYXMTGDERO-SSDOTTSWSA-N 0 3 222.244 0.205 10 10 BCCEHN COc1cccc([O-])c1C[NH2+][C@@H]1C[C@H]1CO ZINC000309850438 634029112 /nfs/dbraw/zinc/02/91/12/634029112.db2.gz IUBHNAKKFVNTRZ-WCBMZHEXSA-N 0 3 223.272 0.871 10 10 BCCEHN O=C1NCCC[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000050394116 643694588 /nfs/dbraw/zinc/69/45/88/643694588.db2.gz QYIGAKROHLKANC-JTQLQIEISA-N 0 3 220.272 0.760 10 10 BCCEHN CC(C)(CO)[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000042879569 343456399 /nfs/dbraw/zinc/45/63/99/343456399.db2.gz GKBDUBPJUFHFCD-UHFFFAOYSA-N 0 3 239.271 0.981 10 10 BCCEHN NC(N=O)N1CCc2cc(O)c(O)cc2C1 ZINC000039098579 181199961 /nfs/dbraw/zinc/19/99/61/181199961.db2.gz YKTKCVOCOYSOSE-UHFFFAOYSA-N 0 3 223.232 0.369 10 10 BCCEHN [O-]c1ccc2ccccc2c1C[NH2+]C[C@H](O)CO ZINC000083376888 183111245 /nfs/dbraw/zinc/11/12/45/183111245.db2.gz QLBWQUYPGKBCOM-NSHDSACASA-N 0 3 247.294 0.988 10 10 BCCEHN CCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 ZINC000040457727 169243374 /nfs/dbraw/zinc/24/33/74/169243374.db2.gz QXCQPGQXUGICRT-VIFPVBQESA-N 0 3 238.287 0.494 10 10 BCCEHN Oc1ccc([C@@H](O)C2=NCCN2)cc1O ZINC000006092141 384145963 /nfs/dbraw/zinc/14/59/63/384145963.db2.gz QXTDBFMUJTXKNQ-SECBINFHSA-N 0 3 208.217 0.133 10 10 BCCEHN C[C@@H]([NH2+]C(CO)CO)c1ccccc1[O-] ZINC000083689747 384792779 /nfs/dbraw/zinc/79/27/79/384792779.db2.gz WTQAGGFRPKAGSZ-MRVPVSSYSA-N 0 3 211.261 0.396 10 10 BCCEHN C[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] ZINC000575332516 386680724 /nfs/dbraw/zinc/68/07/24/386680724.db2.gz FRCAYTIBAZKHON-LURJTMIESA-O 0 3 214.245 0.779 10 10 BCCEHN Nc1ccc(N2CCN(CCCO)CC2)cc1 ZINC000011756039 132320453 /nfs/dbraw/zinc/32/04/53/132320453.db2.gz MGDGOUWCDVDKPD-UHFFFAOYSA-N 0 3 235.331 0.773 10 10 BCCEHN CNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(O)cc1[O-] ZINC000042560312 173303237 /nfs/dbraw/zinc/30/32/37/173303237.db2.gz HBQFBAADLBNWTH-YUMQZZPRSA-N 0 3 238.287 0.883 10 10 BCCEHN CNC(=O)[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] ZINC000226585849 173303270 /nfs/dbraw/zinc/30/32/70/173303270.db2.gz SQRNBKWCDLMEAG-ZETCQYMHSA-N 0 3 226.251 0.755 10 10 BCCEHN CNC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(O)cc1[O-] ZINC000042560315 173303474 /nfs/dbraw/zinc/30/34/74/173303474.db2.gz HBQFBAADLBNWTH-SFYZADRCSA-N 0 3 238.287 0.883 10 10 BCCEHN COc1ccc(F)c([C@@H]([NH3+])CN)c1[O-] ZINC000072200566 175126745 /nfs/dbraw/zinc/12/67/45/175126745.db2.gz WVVUBDCFCAWBFZ-LURJTMIESA-N 0 3 200.213 0.498 10 10 BCCEHN COc1cccc(C[NH2+]C[C@@H](C)O)c1[O-] ZINC000035601968 175264875 /nfs/dbraw/zinc/26/48/75/175264875.db2.gz YEVBBVFKBRTJHF-MRVPVSSYSA-N 0 3 211.261 0.871 10 10 BCCEHN CN(C)CCN1CCN(c2ccc(N)cc2)CC1 ZINC000020179886 535876183 /nfs/dbraw/zinc/87/61/83/535876183.db2.gz MDXCVBZKQDAXEL-UHFFFAOYSA-N 0 3 248.374 0.952 10 10 BCCEHN [O-]c1ccc(F)cc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000706720982 712153077 /nfs/dbraw/zinc/15/30/77/712153077.db2.gz FRGFZXDJMAVTKE-PWSUYJOCSA-N 0 3 241.262 0.771 10 10 BCCEHN COc1cc([O-])c([C@@H]([NH3+])CN)c(OC)c1 ZINC000072200824 343069640 /nfs/dbraw/zinc/06/96/40/343069640.db2.gz FHCUNYHLLAZBQA-ZETCQYMHSA-N 0 3 212.249 0.368 10 10 BCCEHN C[C@H]([NH3+])[C@H](O)c1cc(O)c([O-])cc1F ZINC000039096244 343382479 /nfs/dbraw/zinc/38/24/79/343382479.db2.gz TYAWETXXPKKEDI-IGJIYHIXSA-N 0 3 201.197 0.618 10 10 BCCEHN CC(C)[C@@H]([NH2+]Cc1ccc(O)cc1[O-])C(N)=O ZINC000223966753 538597003 /nfs/dbraw/zinc/59/70/03/538597003.db2.gz JBMHEPKYDORJNQ-LLVKDONJSA-N 0 3 238.287 0.697 10 10 BCCEHN [NH3+]CCCCNC(=O)c1ccc([O-])c(O)c1 ZINC000039098723 181377653 /nfs/dbraw/zinc/37/76/53/181377653.db2.gz ZKSJBLUVFWNNPG-UHFFFAOYSA-N 0 3 224.260 0.567 10 10 BCCEHN [NH3+]C[C@H](O)c1ccc(O)c([O-])c1Cl ZINC000006091772 384145832 /nfs/dbraw/zinc/14/58/32/384145832.db2.gz CSNOHCAVEOSPLF-LURJTMIESA-N 0 3 203.625 0.743 10 10 BCCEHN C[C@@H](O)C[N@H+](C)Cc1cc2c(cc1[O-])OCO2 ZINC000130729186 385279529 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