smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC[N@H+](C[C@H](C)CO)CC1 ZINC000160904986 538913261 /nfs/dbraw/zinc/91/32/61/538913261.db2.gz FXVDTUNWRJRIFW-JTQLQIEISA-N 1 1 214.309 0.169 20 70 BCIDMO CCOC(=O)C[N@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159447121 398305819 /nfs/dbraw/zinc/30/58/19/398305819.db2.gz CWKRWHLXQBHEEN-UWVGGRQHSA-N 1 1 215.293 0.642 20 70 BCIDMO CCOC(=O)C[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159447121 398305821 /nfs/dbraw/zinc/30/58/21/398305821.db2.gz CWKRWHLXQBHEEN-UWVGGRQHSA-N 1 1 215.293 0.642 20 70 BCIDMO CCCCN(CCOC)C(=O)[C@H]1CSC[NH2+]1 ZINC000159550764 398342089 /nfs/dbraw/zinc/34/20/89/398342089.db2.gz PTGWLFTYPYBEFD-SNVBAGLBSA-N 1 1 246.376 0.924 20 70 BCIDMO CCOCCNC(=O)N1CCC[N@@H+](CC)CC1 ZINC000159592491 345445316 /nfs/dbraw/zinc/44/53/16/345445316.db2.gz LXZCTISLVFIMQJ-UHFFFAOYSA-N 1 1 243.351 0.760 20 70 BCIDMO CC(C)C[C@H]([NH3+])C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159618470 345448584 /nfs/dbraw/zinc/44/85/84/345448584.db2.gz YTZZDIZXNLVLTH-TUAOUCFPSA-N 1 1 239.363 0.713 20 70 BCIDMO C[C@@H]([NH2+]CCO)c1cn(-c2ccccc2)nn1 ZINC000159690404 345471042 /nfs/dbraw/zinc/47/10/42/345471042.db2.gz UDENIEFJRDTXFL-SNVBAGLBSA-N 1 1 232.287 0.910 20 70 BCIDMO [NH3+]CCCCC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160165503 345487871 /nfs/dbraw/zinc/48/78/71/345487871.db2.gz YXKGTRTZXJFLRF-PHIMTYICSA-N 1 1 225.336 0.468 20 70 BCIDMO NC(=O)[C@@H]1C[N@@H+](CCC2CCCC2)CCO1 ZINC000159898602 345589387 /nfs/dbraw/zinc/58/93/87/345589387.db2.gz JZORPJCDBGUXIW-NSHDSACASA-N 1 1 226.320 0.753 20 70 BCIDMO COC(=O)CC[N@H+]1CC[C@H]([C@H](C)O)C1 ZINC000161210700 346089050 /nfs/dbraw/zinc/08/90/50/346089050.db2.gz JHTXTLRFIMOFHP-IUCAKERBSA-N 1 1 201.266 0.252 20 70 BCIDMO CCOCCC[N@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000160534139 349107950 /nfs/dbraw/zinc/10/79/50/349107950.db2.gz FDDILCOQFULZMZ-QWRGUYRKSA-N 1 1 228.336 0.999 20 70 BCIDMO CCOC(=O)C[C@H](C)NC(=O)C[N@@H+](C)C(C)C ZINC000160872676 349333851 /nfs/dbraw/zinc/33/38/51/349333851.db2.gz QYPYFJRVTWNLIO-JTQLQIEISA-N 1 1 244.335 0.785 20 70 BCIDMO CCOC(=O)C[N@H+](CC)C[C@@H](C)CO ZINC000160932598 349345295 /nfs/dbraw/zinc/34/52/95/349345295.db2.gz XIKBARGCMLRZPE-SECBINFHSA-N 1 1 203.282 0.500 20 70 BCIDMO CCOC(=O)C[N@@H+](CC)C[C@@H](C)CO ZINC000160932598 349345299 /nfs/dbraw/zinc/34/52/99/349345299.db2.gz XIKBARGCMLRZPE-SECBINFHSA-N 1 1 203.282 0.500 20 70 BCIDMO CCC[C@H]([NH3+])C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160741372 349315684 /nfs/dbraw/zinc/31/56/84/349315684.db2.gz IYKOJWYUIHHOEN-AXFHLTTASA-N 1 1 225.336 0.467 20 70 BCIDMO C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CC1=CCCOC1 ZINC000159663230 350967575 /nfs/dbraw/zinc/96/75/75/350967575.db2.gz FLAGAHPYFHZWJH-PWSUYJOCSA-N 1 1 238.331 0.919 20 70 BCIDMO CC(C)(O)CC[N@H+]1CCCC[C@@]1(C)C(N)=O ZINC000160267762 535285394 /nfs/dbraw/zinc/28/53/94/535285394.db2.gz IKICWHLYJKNHPN-LBPRGKRZSA-N 1 1 228.336 0.877 20 70 BCIDMO CC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1 ZINC000217965950 357266038 /nfs/dbraw/zinc/26/60/38/357266038.db2.gz FIRKEMUNTITUET-CQSZACIVSA-N 1 1 248.326 0.760 20 70 BCIDMO NC(=O)[C@@H]1CC[N@@H+](Cc2cnc3ccccn23)C1 ZINC000159842288 538879581 /nfs/dbraw/zinc/87/95/81/538879581.db2.gz NDWBLLUHIIBCFK-SNVBAGLBSA-N 1 1 244.298 0.642 20 70 BCIDMO C[C@H](O)[C@H]1CC[N@@H+](CCCCCO)C1 ZINC000159425988 361235222 /nfs/dbraw/zinc/23/52/22/361235222.db2.gz IIQJUYHECVVMDI-QWRGUYRKSA-N 1 1 201.310 0.852 20 70 BCIDMO CC(C)N(C)C(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)O ZINC000159438366 384330823 /nfs/dbraw/zinc/33/08/23/384330823.db2.gz OHWKFVUBQBBHNM-NXEZZACHSA-N 1 1 216.325 0.554 20 70 BCIDMO C[N@H+](CCO)CCC[NH+]1CCCCC1 ZINC000160521871 384418903 /nfs/dbraw/zinc/41/89/03/384418903.db2.gz VVXBIBHNCZVPJE-UHFFFAOYSA-N 1 1 200.326 0.787 20 70 BCIDMO C[N@@H+](CCO)CCC[NH+]1CCCCC1 ZINC000160521871 384418909 /nfs/dbraw/zinc/41/89/09/384418909.db2.gz VVXBIBHNCZVPJE-UHFFFAOYSA-N 1 1 200.326 0.787 20 70 BCIDMO CC[N@H+](CCO)CCCS(=O)(=O)C(C)C ZINC000160798380 384837541 /nfs/dbraw/zinc/83/75/41/384837541.db2.gz KVPDTRMYORILDK-UHFFFAOYSA-N 1 1 237.365 0.514 20 70 BCIDMO CC[N@@H+](CCO)CCCS(=O)(=O)C(C)C ZINC000160798380 384837543 /nfs/dbraw/zinc/83/75/43/384837543.db2.gz KVPDTRMYORILDK-UHFFFAOYSA-N 1 1 237.365 0.514 20 70 BCIDMO Cn1ccc(C[N@@H+]2CCC[C@](C)(O)C2)n1 ZINC000161290553 384962007 /nfs/dbraw/zinc/96/20/07/384962007.db2.gz JSBIAVVAXIRRIR-NSHDSACASA-N 1 1 209.293 0.767 20 70 BCIDMO Cn1ccc(C[N@H+]2CCC[C@](C)(O)C2)n1 ZINC000161290553 384962016 /nfs/dbraw/zinc/96/20/16/384962016.db2.gz JSBIAVVAXIRRIR-NSHDSACASA-N 1 1 209.293 0.767 20 70 BCIDMO CNC(=O)NC(=O)C[N@H+]1CC[C@@H]2CCCC[C@@H]21 ZINC000159651173 385705266 /nfs/dbraw/zinc/70/52/66/385705266.db2.gz ISZDUSHIDSTQJJ-UWVGGRQHSA-N 1 1 239.319 0.707 20 70 BCIDMO C[C@@H](CO)[N@@H+](C)Cc1ccc(CO)cc1 ZINC000159458356 388014213 /nfs/dbraw/zinc/01/42/13/388014213.db2.gz WUTPBJVUHIQHGT-JTQLQIEISA-N 1 1 209.289 0.992 20 70 BCIDMO CC(C)[C@H](CCO)NC(=O)[C@H]1CSC[NH2+]1 ZINC000159598672 388022754 /nfs/dbraw/zinc/02/27/54/388022754.db2.gz WFRYMAQKJPLDDV-DTWKUNHWSA-N 1 1 232.349 0.172 20 70 BCIDMO C[C@@]1(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC[NH2+]C1 ZINC000160743144 388086816 /nfs/dbraw/zinc/08/68/16/388086816.db2.gz DLSAFSFBWHYOTE-NTZNESFSSA-N 1 1 237.347 0.339 20 70 BCIDMO C[C@@]1(O)CCC[N@@H+](CCn2cccn2)C1 ZINC000160999378 388108716 /nfs/dbraw/zinc/10/87/16/388108716.db2.gz CSADOLVBVQPPCA-LLVKDONJSA-N 1 1 209.293 0.730 20 70 BCIDMO CC[N@H+]1CCC[C@H]1CNC(=O)N[C@@H]1CCOC1 ZINC000159444830 411306277 /nfs/dbraw/zinc/30/62/77/411306277.db2.gz FEHLJCCCLHNRAH-MNOVXSKESA-N 1 1 241.335 0.559 20 70 BCIDMO CC[C@@](C)(O)C[N@@H+](C)CC(=O)NC(C)(C)C ZINC000160487261 171179210 /nfs/dbraw/zinc/17/92/10/171179210.db2.gz QHCSFKOZILRHFG-GFCCVEGCSA-N 1 1 230.352 0.994 20 70 BCIDMO Cn1c(=O)cccc1C(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000160655608 173114514 /nfs/dbraw/zinc/11/45/14/173114514.db2.gz GCLNKQJDDKEIHH-JTQLQIEISA-N 1 1 249.314 0.067 20 70 BCIDMO Cn1c(=O)cccc1C(=O)NC[C@H]1CC[N@@H+](C)C1 ZINC000160655738 173145087 /nfs/dbraw/zinc/14/50/87/173145087.db2.gz GCLNKQJDDKEIHH-SNVBAGLBSA-N 1 1 249.314 0.067 20 70 BCIDMO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cc[nH]n1 ZINC000159695610 323044147 /nfs/dbraw/zinc/04/41/47/323044147.db2.gz MHOAMTPSXJNXAD-RKDXNWHRSA-N 1 1 222.292 0.496 20 70 BCIDMO Cc1n[nH]cc1C[N@@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000159698058 323044186 /nfs/dbraw/zinc/04/41/86/323044186.db2.gz XAQHRTLUMJDRQX-WPRPVWTQSA-N 1 1 236.319 0.804 20 70 BCIDMO Cc1[nH]ncc1C[N@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000159698058 323044187 /nfs/dbraw/zinc/04/41/87/323044187.db2.gz XAQHRTLUMJDRQX-WPRPVWTQSA-N 1 1 236.319 0.804 20 70 BCIDMO Cc1[nH]ncc1C[N@@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000159698058 323044188 /nfs/dbraw/zinc/04/41/88/323044188.db2.gz XAQHRTLUMJDRQX-WPRPVWTQSA-N 1 1 236.319 0.804 20 70 BCIDMO C[N@H+](CC(=O)Nc1nc[nH]n1)[C@@H]1CCSC1 ZINC000159813993 323049192 /nfs/dbraw/zinc/04/91/92/323049192.db2.gz SDAFOKDDZIJOAX-SSDOTTSWSA-N 1 1 241.320 0.181 20 70 BCIDMO C[N@@H+](CC(=O)Nc1nc[nH]n1)[C@@H]1CCSC1 ZINC000159813993 323049193 /nfs/dbraw/zinc/04/91/93/323049193.db2.gz SDAFOKDDZIJOAX-SSDOTTSWSA-N 1 1 241.320 0.181 20 70 BCIDMO CC[C@@](C)(O)C[N@@H+](C)CCN1CCCC1=O ZINC000161093603 323146206 /nfs/dbraw/zinc/14/62/06/323146206.db2.gz ZJCAPZRILWLWNJ-GFCCVEGCSA-N 1 1 228.336 0.702 20 70 BCIDMO CN(C)CC(=O)NCC1(C)CC[NH2+]CC1 ZINC000159977615 488104546 /nfs/dbraw/zinc/10/45/46/488104546.db2.gz ADIGZAPBAINCIH-UHFFFAOYSA-N 1 1 213.325 0.054 20 70 BCIDMO C[C@@H](CNC(=O)[C@H]1C[C@@H]1C)C[NH+]1CCOCC1 ZINC000217237898 582825066 /nfs/dbraw/zinc/82/50/66/582825066.db2.gz FSGZERBRQRVZRW-SRVKXCTJSA-N 1 1 240.347 0.727 20 70 BCIDMO CNC(=O)CC[NH2+][C@H](C)c1cscn1 ZINC000161168275 538915072 /nfs/dbraw/zinc/91/50/72/538915072.db2.gz FQOKKNAAEWSYIR-SSDOTTSWSA-N 1 1 213.306 0.930 20 70 BCIDMO C[N@@H+](C[C@H](O)C1CC1)CC1(O)CCOCC1 ZINC000160808839 538912942 /nfs/dbraw/zinc/91/29/42/538912942.db2.gz WWTNZXSYEKPIHX-NSHDSACASA-N 1 1 229.320 0.231 20 70 BCIDMO Cn1ncnc1Cn1c[nH+]c2c1CCCC2 ZINC000160723718 362113212 /nfs/dbraw/zinc/11/32/12/362113212.db2.gz YDIIUZMFVREUCM-UHFFFAOYSA-N 1 1 217.276 0.939 20 70 BCIDMO COC(=O)[C@@H](C)C[N@H+]1CCCO[C@@H](C)C1 ZINC000217583861 136277985 /nfs/dbraw/zinc/27/79/85/136277985.db2.gz GZPPMGZAGNHPRK-UWVGGRQHSA-N 1 1 215.293 0.906 20 70 BCIDMO C[NH2+]C[C@@H](C)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159877349 345580731 /nfs/dbraw/zinc/58/07/31/345580731.db2.gz CIZXOMLRVCTQOV-MXWKQRLJSA-N 1 1 225.336 0.195 20 70 BCIDMO Cn1ccc(C[N@H+]2CCC[C@@H]2C(N)=O)c1 ZINC000160324728 347127578 /nfs/dbraw/zinc/12/75/78/347127578.db2.gz QBFIHCDPIKOJNJ-SNVBAGLBSA-N 1 1 207.277 0.475 20 70 BCIDMO CCSCC[N@H+]1CCC[C@@H]1C(=O)NC ZINC000159555327 350891980 /nfs/dbraw/zinc/89/19/80/350891980.db2.gz NXJGGCVTTDUPOQ-SECBINFHSA-N 1 1 216.350 0.950 20 70 BCIDMO CC(C)CN1CC[NH+](C[C@@H](C)CO)CC1 ZINC000160904755 538456186 /nfs/dbraw/zinc/45/61/86/538456186.db2.gz HPNCBJCREORRDN-GFCCVEGCSA-N 1 1 214.353 0.888 20 70 BCIDMO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cncnc1 ZINC000159507885 538877876 /nfs/dbraw/zinc/87/78/76/538877876.db2.gz AYIHJDKBZFXSHL-MWLCHTKSSA-N 1 1 234.303 0.562 20 70 BCIDMO COC(=O)CC[N@H+]1CCC[C@@H]1C[C@H](C)O ZINC000159386097 361232681 /nfs/dbraw/zinc/23/26/81/361232681.db2.gz ZVZJUUWCVXCTMY-VHSXEESVSA-N 1 1 215.293 0.785 20 70 BCIDMO CC(C)(C)CCCNC(=O)[C@H]1COCC[NH2+]1 ZINC000160536334 361317609 /nfs/dbraw/zinc/31/76/09/361317609.db2.gz VOMQPQHIYZBMSY-SNVBAGLBSA-N 1 1 228.336 0.917 20 70 BCIDMO O[C@@H]1CCOC[C@H]1Nc1[nH+]cnc2[nH]ccc21 ZINC000217367798 183201950 /nfs/dbraw/zinc/20/19/50/183201950.db2.gz YFWAXRFEOLZRAS-RKDXNWHRSA-N 1 1 234.259 0.520 20 70 BCIDMO C[C@H]([NH2+]CCO)c1cn(-c2ccccc2)nn1 ZINC000159690242 384348225 /nfs/dbraw/zinc/34/82/25/384348225.db2.gz UDENIEFJRDTXFL-JTQLQIEISA-N 1 1 232.287 0.910 20 70 BCIDMO c1cnn(CCSCC[NH+]2CCOCC2)c1 ZINC000159847761 384362739 /nfs/dbraw/zinc/36/27/39/384362739.db2.gz HNKSSQWQWIBLOS-UHFFFAOYSA-N 1 1 241.360 0.949 20 70 BCIDMO C[C@H](O)C[N@H+](C)[C@H](C(N)=O)c1ccccc1 ZINC000159405791 384328506 /nfs/dbraw/zinc/32/85/06/384328506.db2.gz FOJYGVZTHLTANY-ONGXEEELSA-N 1 1 222.288 0.526 20 70 BCIDMO C[C@H](O)C[N@@H+](C)[C@H](C(N)=O)c1ccccc1 ZINC000159405791 384328512 /nfs/dbraw/zinc/32/85/12/384328512.db2.gz FOJYGVZTHLTANY-ONGXEEELSA-N 1 1 222.288 0.526 20 70 BCIDMO Cc1nnc(C[N@H+](C)C[C@@H]2CCC[C@@H]2O)o1 ZINC000159464910 386574822 /nfs/dbraw/zinc/57/48/22/386574822.db2.gz ZDHIDSDYKKZRNC-UWVGGRQHSA-N 1 1 225.292 0.971 20 70 BCIDMO Cc1nnc(C[N@@H+](C)C[C@@H]2CCC[C@@H]2O)o1 ZINC000159464910 386574828 /nfs/dbraw/zinc/57/48/28/386574828.db2.gz ZDHIDSDYKKZRNC-UWVGGRQHSA-N 1 1 225.292 0.971 20 70 BCIDMO Cc1cc(C(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)n[nH]1 ZINC000160303824 386545417 /nfs/dbraw/zinc/54/54/17/386545417.db2.gz QLZIRHTXWQEYLH-AOOOYVTPSA-N 1 1 234.303 0.685 20 70 BCIDMO CC[C@@](C)(O)C[N@H+]1CCCN(C(N)=O)CC1 ZINC000160840022 387964010 /nfs/dbraw/zinc/96/40/10/387964010.db2.gz QHNNSDOAGSHZOD-LLVKDONJSA-N 1 1 229.324 0.234 20 70 BCIDMO CC(C)[C@H](CCO)NC(=O)[C@@H]1CSC[NH2+]1 ZINC000159598434 388022846 /nfs/dbraw/zinc/02/28/46/388022846.db2.gz WFRYMAQKJPLDDV-IUCAKERBSA-N 1 1 232.349 0.172 20 70 BCIDMO CCOCCC[N@@H+]1CCNC(=O)[C@H]1C ZINC000160357209 388060258 /nfs/dbraw/zinc/06/02/58/388060258.db2.gz HPXRKOFUYQWWGB-SECBINFHSA-N 1 1 200.282 0.233 20 70 BCIDMO CCOCCC[N@H+]1CCNC(=O)[C@H]1C ZINC000160357209 388060261 /nfs/dbraw/zinc/06/02/61/388060261.db2.gz HPXRKOFUYQWWGB-SECBINFHSA-N 1 1 200.282 0.233 20 70 BCIDMO O=C([C@H]1CSC[NH2+]1)N1C[C@@H]2CCC[C@H]2C1 ZINC000160361903 388060269 /nfs/dbraw/zinc/06/02/69/388060269.db2.gz WXMGHXQOYUSQCT-LPEHRKFASA-N 1 1 226.345 0.907 20 70 BCIDMO CC(C)[C@@H]1C(=O)NCC[N@H+]1CCOCC1CC1 ZINC000160449129 388067788 /nfs/dbraw/zinc/06/77/88/388067788.db2.gz OEUXGCJAEAGDDQ-GFCCVEGCSA-N 1 1 240.347 0.869 20 70 BCIDMO CC(C)[C@@H]1C(=O)NCC[N@@H+]1CCOCC1CC1 ZINC000160449129 388067791 /nfs/dbraw/zinc/06/77/91/388067791.db2.gz OEUXGCJAEAGDDQ-GFCCVEGCSA-N 1 1 240.347 0.869 20 70 BCIDMO CC(C)[C@H](O)CCNC(=O)[C@@H]1CSC[NH2+]1 ZINC000160896186 388099516 /nfs/dbraw/zinc/09/95/16/388099516.db2.gz UNEVYBZBLUOXHS-DTWKUNHWSA-N 1 1 232.349 0.172 20 70 BCIDMO C[N@@H+](C[C@H]1CCCOC1)CC1(O)CCOCC1 ZINC000160097778 397949825 /nfs/dbraw/zinc/94/98/25/397949825.db2.gz YKRNGSNKMXPBQY-GFCCVEGCSA-N 1 1 243.347 0.886 20 70 BCIDMO C[C@H]1CN(C(=O)[C@@]2(C)CCC[NH2+]C2)CCN1 ZINC000161278216 411293304 /nfs/dbraw/zinc/29/33/04/411293304.db2.gz YUBQWFBHPXTYGB-JQWIXIFHSA-N 1 1 225.336 0.196 20 70 BCIDMO CCC[C@H](O)C[NH2+]Cc1ncnn1CC ZINC000217860769 411564677 /nfs/dbraw/zinc/56/46/77/411564677.db2.gz RNEBAYVWGOHJJR-VIFPVBQESA-N 1 1 212.297 0.549 20 70 BCIDMO CC[C@@](C)(O)C[N@@H+](C)CC(=O)NC1CC1 ZINC000160484875 171179164 /nfs/dbraw/zinc/17/91/64/171179164.db2.gz VGEKMGDFIACYSS-LLVKDONJSA-N 1 1 214.309 0.358 20 70 BCIDMO Cn1cncc1CNC[C@@H]1CCC[N@@H+]1C ZINC000218140686 173057381 /nfs/dbraw/zinc/05/73/81/173057381.db2.gz SUIIPSABSFOAQF-JTQLQIEISA-N 1 1 208.309 0.604 20 70 BCIDMO Cn1cncc1CNC[C@@H]1CCC[N@H+]1C ZINC000218140686 173057382 /nfs/dbraw/zinc/05/73/82/173057382.db2.gz SUIIPSABSFOAQF-JTQLQIEISA-N 1 1 208.309 0.604 20 70 BCIDMO Cn1nccc1CNC[C@@H]1CCC[N@@H+]1C ZINC000218235203 173057522 /nfs/dbraw/zinc/05/75/22/173057522.db2.gz CATBFVAFYZVZKH-JTQLQIEISA-N 1 1 208.309 0.604 20 70 BCIDMO Cn1nccc1CNC[C@@H]1CCC[N@H+]1C ZINC000218235203 173057524 /nfs/dbraw/zinc/05/75/24/173057524.db2.gz CATBFVAFYZVZKH-JTQLQIEISA-N 1 1 208.309 0.604 20 70 BCIDMO CC(=O)N[C@H]1CC[N@@H+](CCC(C)(C)O)C1 ZINC000160320262 487777451 /nfs/dbraw/zinc/77/74/51/487777451.db2.gz MGLDZQHSSVVQFF-JTQLQIEISA-N 1 1 214.309 0.358 20 70 BCIDMO CCOC(=O)CCC[N@@H+](C)CC(C)(CO)CO ZINC000159545506 323036141 /nfs/dbraw/zinc/03/61/41/323036141.db2.gz STAGKIQHOTZDRL-UHFFFAOYSA-N 1 1 247.335 0.252 20 70 BCIDMO CC[C@@H](C)OCC(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000160101750 323060691 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C[N@@H+](C[C@H](O)C1CC1)[C@H](C(N)=O)c1ccccc1 ZINC000160777121 541498029 /nfs/dbraw/zinc/49/80/29/541498029.db2.gz KMABIOYLOGHSNV-STQMWFEESA-N 1 1 248.326 0.916 20 70 BCIDMO O=C(C[C@@H]1CCC[NH2+]1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160580837 384422188 /nfs/dbraw/zinc/42/21/88/384422188.db2.gz ULJWYOCOQKAIMI-SDDRHHMPSA-N 1 1 237.347 0.481 20 70 BCIDMO C[N@@H+](Cc1ccc(CO)o1)[C@H]1CCOC1 ZINC000161168063 384866964 /nfs/dbraw/zinc/86/69/64/384866964.db2.gz MSOSWTKHZQUJQT-VIFPVBQESA-N 1 1 211.261 0.993 20 70 BCIDMO O=C(C1CC[NH2+]CC1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160167474 386188070 /nfs/dbraw/zinc/18/80/70/386188070.db2.gz ABJDQYASPGNOEC-TXEJJXNPSA-N 1 1 237.347 0.339 20 70 BCIDMO [NH3+][C@@H]1CCCCCC[C@@H]1C(=O)N1CCNCC1 ZINC000159394621 388011747 /nfs/dbraw/zinc/01/17/47/388011747.db2.gz VOCDVMBCZGYFQE-NWDGAFQWSA-N 1 1 239.363 0.716 20 70 BCIDMO C[C@]1(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC[NH2+]C1 ZINC000160743046 388086916 /nfs/dbraw/zinc/08/69/16/388086916.db2.gz DLSAFSFBWHYOTE-LOWVWBTDSA-N 1 1 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ZINC000160387668 538884215 /nfs/dbraw/zinc/88/42/15/538884215.db2.gz IYFIMZXTTFBBCP-UHFFFAOYSA-N 1 1 211.309 0.894 20 70 BCIDMO O=C1NCCCC[C@H]1[N@H+]1CCC[C@@H](O)C1 ZINC000217786780 134249762 /nfs/dbraw/zinc/24/97/62/134249762.db2.gz VDHDEFBVMMDBLY-NXEZZACHSA-N 1 1 212.293 0.112 20 70 BCIDMO CCC1(CNC(=O)[C@@H]2CSC[NH2+]2)CC1 ZINC000159631786 361273681 /nfs/dbraw/zinc/27/36/81/361273681.db2.gz XKMNJXWTMIXVTI-QMMMGPOBSA-N 1 1 214.334 0.955 20 70 BCIDMO CC[C@H](C)[C@H](O)CNC(=O)[C@@H]1CSC[NH2+]1 ZINC000159816040 361290928 /nfs/dbraw/zinc/29/09/28/361290928.db2.gz VQVZIICBMFFMPT-XHNCKOQMSA-N 1 1 232.349 0.172 20 70 BCIDMO CN(C)C(=O)CC[N@H+]1CCC[C@](C)(O)C1 ZINC000160998715 361335465 /nfs/dbraw/zinc/33/54/65/361335465.db2.gz LDOVEGGQYITQCR-NSHDSACASA-N 1 1 214.309 0.312 20 70 BCIDMO O=C(NC[C@H]1C[N@@H+](C2CC2)CCO1)c1ccc[nH]1 ZINC000160380503 182245827 /nfs/dbraw/zinc/24/58/27/182245827.db2.gz UJPGTVYCBCDYEG-NSHDSACASA-N 1 1 249.314 0.608 20 70 BCIDMO O=C(NC[C@H]1C[N@H+](C2CC2)CCO1)c1ccc[nH]1 ZINC000160380503 182245828 /nfs/dbraw/zinc/24/58/28/182245828.db2.gz UJPGTVYCBCDYEG-NSHDSACASA-N 1 1 249.314 0.608 20 70 BCIDMO C[C@@H](O)C[N@H+](C)[C@H](C(N)=O)c1ccc(F)cc1 ZINC000159521015 384337520 /nfs/dbraw/zinc/33/75/20/384337520.db2.gz XJIXPZJOSIHWOA-KCJUWKMLSA-N 1 1 240.278 0.665 20 70 BCIDMO C[C@@H](O)C[N@@H+](C)[C@H](C(N)=O)c1ccc(F)cc1 ZINC000159521015 384337524 /nfs/dbraw/zinc/33/75/24/384337524.db2.gz XJIXPZJOSIHWOA-KCJUWKMLSA-N 1 1 240.278 0.665 20 70 BCIDMO COC[C@H](O)C[NH2+][C@H](C)c1cscn1 ZINC000161203510 384920306 /nfs/dbraw/zinc/92/03/06/384920306.db2.gz VQTSZNGHVDTRJW-HTQZYQBOSA-N 1 1 216.306 0.801 20 70 BCIDMO CC(C)[C@@H]([NH3+])C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159614761 386064737 /nfs/dbraw/zinc/06/47/37/386064737.db2.gz UHHJFXIMRNAINF-OUAUKWLOSA-N 1 1 225.336 0.323 20 70 BCIDMO CC[NH+]1CCN(C(=O)N[C@@H]2CCOC2)CC1 ZINC000159551974 388021580 /nfs/dbraw/zinc/02/15/80/388021580.db2.gz PWRSRWUWMMHZGV-SNVBAGLBSA-N 1 1 227.308 0.122 20 70 BCIDMO COCC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000217724339 134250392 /nfs/dbraw/zinc/25/03/92/134250392.db2.gz MPKMBVMKKAVXCV-ZJUUUORDSA-N 1 1 212.293 0.328 20 70 BCIDMO C[C@@H](C(=O)N[C@H]1CCC[C@@H]([NH3+])C1)N(C)C ZINC000161193896 487601092 /nfs/dbraw/zinc/60/10/92/487601092.db2.gz RDTJTLJIZMDPGV-AEJSXWLSSA-N 1 1 213.325 0.323 20 70 BCIDMO CC[C@H](C)[N@@H+](C)CCNC(=O)c1cn[nH]c1 ZINC000217404022 171307110 /nfs/dbraw/zinc/30/71/10/171307110.db2.gz RDRXSUIVVQZDGI-VIFPVBQESA-N 1 1 224.308 0.870 20 70 BCIDMO Cn1cncc1CNC[C@H]1CCC[N@H+]1C ZINC000218140769 173034546 /nfs/dbraw/zinc/03/45/46/173034546.db2.gz SUIIPSABSFOAQF-SNVBAGLBSA-N 1 1 208.309 0.604 20 70 BCIDMO Cn1cncc1CNC[C@H]1CCC[N@@H+]1C ZINC000218140769 173034543 /nfs/dbraw/zinc/03/45/43/173034543.db2.gz SUIIPSABSFOAQF-SNVBAGLBSA-N 1 1 208.309 0.604 20 70 BCIDMO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1CCOCC1CC1 ZINC000160526781 177182378 /nfs/dbraw/zinc/18/23/78/177182378.db2.gz KSOJZCNKFMUPQD-CMPLNLGQSA-N 1 1 240.347 0.999 20 70 BCIDMO C[C@@H]1CO[C@@H](C)C[N@H+]1CCn1ccnc1 ZINC000159715954 177255782 /nfs/dbraw/zinc/25/57/82/177255782.db2.gz OJTRLQYECCTDFY-MNOVXSKESA-N 1 1 209.293 0.992 20 70 BCIDMO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccnn1C ZINC000159644480 323041846 /nfs/dbraw/zinc/04/18/46/323041846.db2.gz PKMQMUVHPQIHJO-VHSXEESVSA-N 1 1 236.319 0.506 20 70 BCIDMO CN(C(=O)C[N@@H+](C)C[C@@H]1CCC[C@@H]1O)C1CC1 ZINC000159661798 323043304 /nfs/dbraw/zinc/04/33/04/323043304.db2.gz PDJGCEVXEKMSFW-JQWIXIFHSA-N 1 1 240.347 0.700 20 70 BCIDMO CCOCCCN1CC[C@H]([NH2+]CCO)[C@H](C)C1 ZINC000159689491 323043829 /nfs/dbraw/zinc/04/38/29/323043829.db2.gz RMLLKKOUADGKON-OLZOCXBDSA-N 1 1 244.379 0.705 20 70 BCIDMO CC[C@H](C)OCC(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000160101876 323060746 /nfs/dbraw/zinc/06/07/46/323060746.db2.gz YFYVFVGRAULNOQ-QWRGUYRKSA-N 1 1 228.336 0.869 20 70 BCIDMO CC[C@@H](C)C[N@@H+](CC)[C@@H](C)C(=O)NC(N)=O ZINC000160595927 323073423 /nfs/dbraw/zinc/07/34/23/323073423.db2.gz LHUMHLVWSPOOPM-BDAKNGLRSA-N 1 1 229.324 0.938 20 70 BCIDMO Cn1ncnc1CSCC[NH+]1CCOCC1 ZINC000159941284 323075307 /nfs/dbraw/zinc/07/53/07/323075307.db2.gz LPMCWBVAIDGPIA-UHFFFAOYSA-N 1 1 242.348 0.381 20 70 BCIDMO C[C@H](CNC(=O)c1ncn[nH]1)[NH+]1CCCC1 ZINC000161473032 323076003 /nfs/dbraw/zinc/07/60/03/323076003.db2.gz RNDXTJVRNZFYRJ-MRVPVSSYSA-N 1 1 223.280 0.019 20 70 BCIDMO C[C@H](CNC(=O)c1nc[nH]n1)[NH+]1CCCC1 ZINC000161473032 323076004 /nfs/dbraw/zinc/07/60/04/323076004.db2.gz RNDXTJVRNZFYRJ-MRVPVSSYSA-N 1 1 223.280 0.019 20 70 BCIDMO COC(=O)[C@H](C)[N@@H+]1CCC[C@@H](CO)C1 ZINC000217737718 536628468 /nfs/dbraw/zinc/62/84/68/536628468.db2.gz UEXWQKWGYKQNAZ-DTWKUNHWSA-N 1 1 201.266 0.252 20 70 BCIDMO COC(=O)[C@H](C)[N@H+]1CCC[C@@H](CO)C1 ZINC000217737718 536628471 /nfs/dbraw/zinc/62/84/71/536628471.db2.gz UEXWQKWGYKQNAZ-DTWKUNHWSA-N 1 1 201.266 0.252 20 70 BCIDMO C[N@H+]1CCC[C@H](NC(=O)N[C@@H]2CCOC2)C1 ZINC000159423118 566450663 /nfs/dbraw/zinc/45/06/63/566450663.db2.gz XUJAUOLDRHSZOW-VHSXEESVSA-N 1 1 227.308 0.169 20 70 BCIDMO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cc[nH]n1 ZINC000159695741 323044073 /nfs/dbraw/zinc/04/40/73/323044073.db2.gz MHOAMTPSXJNXAD-DTWKUNHWSA-N 1 1 222.292 0.496 20 70 BCIDMO COC(=O)CC[N@H+]1CCC[C@@H]1C[C@@H](C)O ZINC000159386229 345431360 /nfs/dbraw/zinc/43/13/60/345431360.db2.gz ZVZJUUWCVXCTMY-NXEZZACHSA-N 1 1 215.293 0.785 20 70 BCIDMO [NH3+][C@H]1CCC[C@H]1C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160134912 345803198 /nfs/dbraw/zinc/80/31/98/345803198.db2.gz HRZISQUVILOMJW-KXNHARMFSA-N 1 1 237.347 0.467 20 70 BCIDMO COC(=O)CC[N@H+]1CC[C@H]([C@@H](C)O)C1 ZINC000161210811 346089464 /nfs/dbraw/zinc/08/94/64/346089464.db2.gz JHTXTLRFIMOFHP-BDAKNGLRSA-N 1 1 201.266 0.252 20 70 BCIDMO C[C@@H](O)CC[N@@H+](C)Cc1cnc(N)s1 ZINC000161285995 346167793 /nfs/dbraw/zinc/16/77/93/346167793.db2.gz FNYMDCWCGKARFA-SSDOTTSWSA-N 1 1 215.322 0.928 20 70 BCIDMO COCC[N@@H+](C)CCNC(=O)C1CCOCC1 ZINC000161063905 346473642 /nfs/dbraw/zinc/47/36/42/346473642.db2.gz XQWHTILHEZVVAH-UHFFFAOYSA-N 1 1 244.335 0.107 20 70 BCIDMO COCC[N@@H+](Cc1nncn1C)CC(C)C ZINC000160774035 323134788 /nfs/dbraw/zinc/13/47/88/323134788.db2.gz ITBRRROPUYJBRD-UHFFFAOYSA-N 1 1 226.324 0.920 20 70 BCIDMO COCC[N@H+](Cc1nncn1C)CC(C)C ZINC000160774035 323134789 /nfs/dbraw/zinc/13/47/89/323134789.db2.gz ITBRRROPUYJBRD-UHFFFAOYSA-N 1 1 226.324 0.920 20 70 BCIDMO OCCC[N@@H+](CCO)Cc1cnc2ccccn12 ZINC000160331190 347265248 /nfs/dbraw/zinc/26/52/48/347265248.db2.gz ISYZTKHTROWYKR-UHFFFAOYSA-N 1 1 249.314 0.511 20 70 BCIDMO O=C(NC[C@@H]1C[N@@H+](C2CC2)CCO1)c1ccc[nH]1 ZINC000160380399 347853094 /nfs/dbraw/zinc/85/30/94/347853094.db2.gz UJPGTVYCBCDYEG-LLVKDONJSA-N 1 1 249.314 0.608 20 70 BCIDMO O=C(NC[C@@H]1C[N@H+](C2CC2)CCO1)c1ccc[nH]1 ZINC000160380399 347853096 /nfs/dbraw/zinc/85/30/96/347853096.db2.gz UJPGTVYCBCDYEG-LLVKDONJSA-N 1 1 249.314 0.608 20 70 BCIDMO CCCC[C@@H](COC)NC(=O)[C@@H]1CSC[NH2+]1 ZINC000161163552 363245730 /nfs/dbraw/zinc/24/57/30/363245730.db2.gz RRYIJYRCYDPKFS-UWVGGRQHSA-N 1 1 246.376 0.970 20 70 BCIDMO COCCOCCN1CC[C@@H]([NH3+])[C@@H](C)C1 ZINC000217183455 134229996 /nfs/dbraw/zinc/22/99/96/134229996.db2.gz AIJDHQCDPHCIMZ-WDEREUQCSA-N 1 1 216.325 0.319 20 70 BCIDMO COC(=O)[C@H]1CC[N@@H+](C[C@H](C)CO)C1 ZINC000160925591 359308577 /nfs/dbraw/zinc/30/85/77/359308577.db2.gz BJZNDVQCUKMZQD-IUCAKERBSA-N 1 1 201.266 0.110 20 70 BCIDMO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CC(C)C ZINC000159481784 361239689 /nfs/dbraw/zinc/23/96/89/361239689.db2.gz KDSGQLOAZRIMSA-RKDXNWHRSA-N 1 1 201.266 0.251 20 70 BCIDMO CCC1(CNC(=O)[C@H]2CSC[NH2+]2)CC1 ZINC000159631886 361274209 /nfs/dbraw/zinc/27/42/09/361274209.db2.gz XKMNJXWTMIXVTI-MRVPVSSYSA-N 1 1 214.334 0.955 20 70 BCIDMO CC[N@@H+](CCCO)[C@@H](C)C(=O)N(C)C ZINC000160725487 361325222 /nfs/dbraw/zinc/32/52/22/361325222.db2.gz YLHQHFNPDDRNOD-VIFPVBQESA-N 1 1 202.298 0.167 20 70 BCIDMO [NH3+]CCCC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160740300 361326968 /nfs/dbraw/zinc/32/69/68/361326968.db2.gz GZPYRJBDGMXLPT-AOOOYVTPSA-N 1 1 211.309 0.078 20 70 BCIDMO COC(=O)[C@@H]1CC[N@@H+](CCSC)C1 ZINC000160843307 361329369 /nfs/dbraw/zinc/32/93/69/361329369.db2.gz FLMKXBJUNFIIBX-MRVPVSSYSA-N 1 1 203.307 0.844 20 70 BCIDMO C[C@@H]1CC[N@@H+](CCCS(N)(=O)=O)C[C@@H]1C ZINC000160981185 206094306 /nfs/dbraw/zinc/09/43/06/206094306.db2.gz CBZWMVOSLVJBHM-ZJUUUORDSA-N 1 1 234.365 0.643 20 70 BCIDMO c1cn(CC[NH+]2CCN(C3CC3)CC2)cn1 ZINC000159778675 384353867 /nfs/dbraw/zinc/35/38/67/384353867.db2.gz XBHGEALBNNXLRX-UHFFFAOYSA-N 1 1 220.320 0.663 20 70 BCIDMO CC[C@](C)(O)C[N@@H+](C)CCN1CCOCC1 ZINC000160892283 384445804 /nfs/dbraw/zinc/44/58/04/384445804.db2.gz UOQHWMVOPHJRNT-LBPRGKRZSA-N 1 1 230.352 0.411 20 70 BCIDMO CCc1cc(C(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)n[nH]1 ZINC000160671384 385702221 /nfs/dbraw/zinc/70/22/21/385702221.db2.gz NZPBFEJLFBWXOX-PHIMTYICSA-N 1 1 248.330 0.939 20 70 BCIDMO c1cnc(N2CCC[C@@H]2C[NH+]2CCOCC2)nc1 ZINC000160384950 387085279 /nfs/dbraw/zinc/08/52/79/387085279.db2.gz KYHSEHCRIBSRIH-GFCCVEGCSA-N 1 1 248.330 0.778 20 70 BCIDMO C[N@@H+](CCOCCO)C[C@@H]1CCC[C@@H]1O ZINC000159475869 388015989 /nfs/dbraw/zinc/01/59/89/388015989.db2.gz YACWBFXTFSBJKJ-QWRGUYRKSA-N 1 1 217.309 0.088 20 70 BCIDMO CC(C)[C@@H](CCO)NC(=O)[C@H]1CSC[NH2+]1 ZINC000159598557 388022862 /nfs/dbraw/zinc/02/28/62/388022862.db2.gz WFRYMAQKJPLDDV-RKDXNWHRSA-N 1 1 232.349 0.172 20 70 BCIDMO CC[N@@H+](CCCO)[C@H]1CCCCNC1=O ZINC000160373581 388059450 /nfs/dbraw/zinc/05/94/50/388059450.db2.gz QBCNCXWJHYIZBC-JTQLQIEISA-N 1 1 214.309 0.359 20 70 BCIDMO CC(C)[C@@H](O)CCNC(=O)[C@H]1CSC[NH2+]1 ZINC000160896587 388098833 /nfs/dbraw/zinc/09/88/33/388098833.db2.gz UNEVYBZBLUOXHS-BDAKNGLRSA-N 1 1 232.349 0.172 20 70 BCIDMO O=C([C@@H]1CCC[NH2+]1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159613325 134781388 /nfs/dbraw/zinc/78/13/88/134781388.db2.gz HZIAKTCOHUGOTM-AXFHLTTASA-N 1 1 223.320 0.091 20 70 BCIDMO c1cn(CCSCC[NH+]2CCOCC2)cn1 ZINC000160073882 397766381 /nfs/dbraw/zinc/76/63/81/397766381.db2.gz GBZCOIMSFUBKOO-UHFFFAOYSA-N 1 1 241.360 0.949 20 70 BCIDMO COCC[N@H+](CCO)Cc1cnc(N)s1 ZINC000161281959 174295101 /nfs/dbraw/zinc/29/51/01/174295101.db2.gz ZELHLSQHXXUYKT-UHFFFAOYSA-N 1 1 231.321 0.166 20 70 BCIDMO COCC[N@@H+](CCO)Cc1cnc(N)s1 ZINC000161281959 174295103 /nfs/dbraw/zinc/29/51/03/174295103.db2.gz ZELHLSQHXXUYKT-UHFFFAOYSA-N 1 1 231.321 0.166 20 70 BCIDMO COCCCCC[N@@H+](C)CC(C)(CO)CO ZINC000159587986 323039436 /nfs/dbraw/zinc/03/94/36/323039436.db2.gz QDMKEXPSBQOWRJ-UHFFFAOYSA-N 1 1 233.352 0.726 20 70 BCIDMO C[N@H+](CC(=O)Nc1nc[nH]n1)[C@H]1CCSC1 ZINC000159814141 323049219 /nfs/dbraw/zinc/04/92/19/323049219.db2.gz SDAFOKDDZIJOAX-ZETCQYMHSA-N 1 1 241.320 0.181 20 70 BCIDMO C[N@@H+](CC(=O)Nc1nc[nH]n1)[C@H]1CCSC1 ZINC000159814141 323049220 /nfs/dbraw/zinc/04/92/20/323049220.db2.gz SDAFOKDDZIJOAX-ZETCQYMHSA-N 1 1 241.320 0.181 20 70 BCIDMO CC[N@@H+](CC(=O)N[C@@H](CO)CC(C)C)C1CC1 ZINC000160844038 323136602 /nfs/dbraw/zinc/13/66/02/323136602.db2.gz AVFKHEWGJFGIOJ-LLVKDONJSA-N 1 1 242.363 0.994 20 70 BCIDMO CC(=O)N[C@H]1CCC[N@@H+](CCn2ccnc2)C1 ZINC000159757871 488180651 /nfs/dbraw/zinc/18/06/51/488180651.db2.gz JCXNAQNQXWNBTA-LBPRGKRZSA-N 1 1 236.319 0.484 20 70 BCIDMO COCC[NH2+][C@@H]1C[C@@H](C)N(C)C[C@@H]1C ZINC000217904314 536894434 /nfs/dbraw/zinc/89/44/34/536894434.db2.gz GXBHJFXQMYMVDO-HBNTYKKESA-N 1 1 200.326 0.951 20 70 BCIDMO