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)CCCN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771393 383936331 /nfs/dbraw/zinc/93/63/31/383936331.db2.gz MUIAFVLRSBWMJH-IUCAKERBSA-N 1 1 236.337 -1.314 50 0 BAAAMO C[NH+](C)CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771394 383935664 /nfs/dbraw/zinc/93/56/64/383935664.db2.gz MUIAFVLRSBWMJH-BDAKNGLRSA-N 1 1 236.337 -1.314 50 0 BAAAMO C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)[nH]2)CC1 ZINC000002292863 173096272 /nfs/dbraw/zinc/09/62/72/173096272.db2.gz APCQMWWPHJXBRN-UHFFFAOYSA-N 1 1 249.278 -1.020 50 0 BAAAMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000002384936 342719452 /nfs/dbraw/zinc/71/94/52/342719452.db2.gz LYCVKHSJGDMDLM-LURJTMIESA-N 1 1 212.209 -1.520 50 0 endogenous,in-man BAAAMO CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000003794711 384029047 /nfs/dbraw/zinc/02/90/47/384029047.db2.gz UQRORFVVSGFNRO-UTINFBMNSA-N 1 1 219.281 -1.454 50 0 fda BAAAMO OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000003831131 183077172 /nfs/dbraw/zinc/07/71/72/183077172.db2.gz IBAQFPQHRJAVAV-HSNKUXOKSA-N 1 1 207.226 -3.262 50 0 BAAAMO OCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000004097426 183077167 /nfs/dbraw/zinc/07/71/67/183077167.db2.gz IBAQFPQHRJAVAV-ULAWRXDQSA-N 1 1 207.226 -3.262 50 0 fda BAAAMO C[NH+](C)CCCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004135996 384043457 /nfs/dbraw/zinc/04/34/57/384043457.db2.gz MUIAFVLRSBWMJH-RKDXNWHRSA-N 1 1 236.337 -1.314 50 0 BAAAMO C[NH+](C)CCCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004135997 384042553 /nfs/dbraw/zinc/04/25/53/384042553.db2.gz MUIAFVLRSBWMJH-DTWKUNHWSA-N 1 1 236.337 -1.314 50 0 BAAAMO CN(C)CC(=O)NCCNC(=O)C[NH+](C)C ZINC000005197896 384107381 /nfs/dbraw/zinc/10/73/81/384107381.db2.gz ROWOBXIXNOEFEA-UHFFFAOYSA-N 1 1 230.312 -1.658 50 0 BAAAMO NNC1=[NH+][C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000005562860 181516931 /nfs/dbraw/zinc/51/69/31/181516931.db2.gz SVAWEILXIICZGV-IUYQGCFVSA-N 1 1 207.280 -1.282 50 0 BAAAMO NNC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000005613046 346283103 /nfs/dbraw/zinc/28/31/03/346283103.db2.gz SVAWEILXIICZGV-QWWZWVQMSA-N 1 1 207.280 -1.282 50 0 BAAAMO NNC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000005613051 346283300 /nfs/dbraw/zinc/28/33/00/346283300.db2.gz SVAWEILXIICZGV-DMTCNVIQSA-N 1 1 207.280 -1.282 50 0 BAAAMO NNC1=[NH+][C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000005613089 342767090 /nfs/dbraw/zinc/76/70/90/342767090.db2.gz SVAWEILXIICZGV-IMJSIDKUSA-N 1 1 207.280 -1.282 50 0 BAAAMO Cn1c(=O)cc(N2CC[NH+](C)CC2)n(C)c1=O ZINC000005753435 536417406 /nfs/dbraw/zinc/41/74/06/536417406.db2.gz SNQDTCDQCUXRHD-UHFFFAOYSA-N 1 1 238.291 -1.164 50 0 BAAAMO Nc1no[n+]([O-])c1C(=O)NCCc1cnc[nH]1 ZINC000005886110 386430732 /nfs/dbraw/zinc/43/07/32/386430732.db2.gz GJRNIMNAEDELEP-UHFFFAOYSA-N 1 1 238.207 -1.414 50 0 BAAAMO C[NH+]1CCN(C=C2C(=O)CNC2=O)CC1 ZINC000006145154 356425952 /nfs/dbraw/zinc/42/59/52/356425952.db2.gz JVXOVCWPZUGTPU-BQYQJAHWSA-N 1 1 209.249 -1.183 50 0 BAAAMO C[NH+]1CCN(NC(=O)C(=O)NC2CC2)CC1 ZINC000008737478 173089492 /nfs/dbraw/zinc/08/94/92/173089492.db2.gz RCUOWQWKDMQHSJ-UHFFFAOYSA-N 1 1 226.280 -1.456 50 0 BAAAMO CN1C(=O)NC2(CC[NH+](CC(N)=O)CC2)C1=O ZINC000008769238 372890159 /nfs/dbraw/zinc/89/01/59/372890159.db2.gz LBXCHPGQCLLBRP-UHFFFAOYSA-N 1 1 240.263 -1.512 50 0 BAAAMO CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000013719785 384371628 /nfs/dbraw/zinc/37/16/28/384371628.db2.gz UQRORFVVSGFNRO-XFWSIPNHSA-N 1 1 219.281 -1.454 50 0 in-vitro BAAAMO OCC[NH+]1CCN(c2ccc3nnnn3n2)CC1 ZINC000014137971 132322575 /nfs/dbraw/zinc/32/25/75/132322575.db2.gz GFPVSJVXTZSHCM-UHFFFAOYSA-N 1 1 249.278 -1.366 50 0 BAAAMO NC(=O)[C@@H]1CN(c2ccc3nnnn3n2)CC[NH2+]1 ZINC000014141031 132322678 /nfs/dbraw/zinc/32/26/78/132322678.db2.gz CSYMQTWNAHFBLN-LURJTMIESA-N 1 1 248.250 -2.217 50 0 BAAAMO NC(=O)[C@H]1CN(c2ccc3nnnn3n2)CC[NH2+]1 ZINC000014141033 132322597 /nfs/dbraw/zinc/32/25/97/132322597.db2.gz CSYMQTWNAHFBLN-ZCFIWIBFSA-N 1 1 248.250 -2.217 50 0 BAAAMO O=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2C[NH2+]CCN12 ZINC000014533583 384394198 /nfs/dbraw/zinc/39/41/98/384394198.db2.gz GICIYGWYWCBARB-GJMOJQLCSA-N 1 1 225.248 -2.238 50 0 BAAAMO O=C1[C@H]2C[NH2+]CCN2C(=O)[C@@H]2CSCN12 ZINC000014732702 642886937 /nfs/dbraw/zinc/88/69/37/642886937.db2.gz PECHGZBWWRYWCX-RQJHMYQMSA-N 1 1 227.289 -1.298 50 0 BAAAMO CCNC1=[NH+][C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 ZINC000016052637 170108236 /nfs/dbraw/zinc/10/82/36/170108236.db2.gz PPAIMZHKIXDJRN-FMDGEEDCSA-N 1 1 248.304 -1.494 50 0 in-vitro BAAAMO CC1C[C@]2(O)c3no[n+]([O-])c3CC[C@]2(N)[N+]1=O ZINC000019320485 168139613 /nfs/dbraw/zinc/13/96/13/168139613.db2.gz WALVBICTBBHOJN-IUCAKERBSA-N 1 1 240.219 -1.528 50 0 BAAAMO NC([NH3+])(CO)COCOC(N)(N)CO ZINC000019320721 181322780 /nfs/dbraw/zinc/32/27/80/181322780.db2.gz YDBXPRXLVSCVRC-UHFFFAOYSA-N 1 1 210.234 -3.853 50 0 BAAAMO CC1C[C@@]2(O)c3no[n+]([O-])c3CC[C@]2(N)[N+]1=O ZINC000019321183 168139367 /nfs/dbraw/zinc/13/93/67/168139367.db2.gz WALVBICTBBHOJN-BDAKNGLRSA-N 1 1 240.219 -1.528 50 0 BAAAMO CC1C[C@]2(O)c3no[n+]([O-])c3CC[C@@]2(N)[N+]1=O ZINC000019321186 168139218 /nfs/dbraw/zinc/13/92/18/168139218.db2.gz WALVBICTBBHOJN-DTWKUNHWSA-N 1 1 240.219 -1.528 50 0 BAAAMO CC1C[C@@]2(O)c3no[n+]([O-])c3CC[C@@]2(N)[N+]1=O ZINC000019321188 168138584 /nfs/dbraw/zinc/13/85/84/168138584.db2.gz WALVBICTBBHOJN-RKDXNWHRSA-N 1 1 240.219 -1.528 50 0 BAAAMO OCCN1CCN(C[C@H]2[NH2+]CCC[C@H]2O)CC1 ZINC000019366373 183074440 /nfs/dbraw/zinc/07/44/40/183074440.db2.gz XVTKRKLQANBQQO-VXGBXAGGSA-N 1 1 243.351 -1.291 50 0 BAAAMO OCCN1CCN(C[C@@H]2[NH2+]CCC[C@H]2O)CC1 ZINC000019366374 183074536 /nfs/dbraw/zinc/07/45/36/183074536.db2.gz XVTKRKLQANBQQO-NWDGAFQWSA-N 1 1 243.351 -1.291 50 0 BAAAMO OCCN1CCN(C[C@H]2[NH2+]CCC[C@@H]2O)CC1 ZINC000019366376 183074916 /nfs/dbraw/zinc/07/49/16/183074916.db2.gz XVTKRKLQANBQQO-NEPJUHHUSA-N 1 1 243.351 -1.291 50 0 BAAAMO OCCN1CCN(C[C@@H]2[NH2+]CCC[C@@H]2O)CC1 ZINC000019366377 183074911 /nfs/dbraw/zinc/07/49/11/183074911.db2.gz XVTKRKLQANBQQO-RYUDHWBXSA-N 1 1 243.351 -1.291 50 0 BAAAMO CN1C(=O)C[C@H](N2CC[NH+](C)CC2)C1=O ZINC000019595379 173094050 /nfs/dbraw/zinc/09/40/50/173094050.db2.gz HSKBRUIZZZXWJL-QMMMGPOBSA-N 1 1 211.265 -1.009 50 0 BAAAMO CN(C)N1C(=O)C[C@H](N2CC[NH+](C)CC2)C1=O ZINC000019732057 173094984 /nfs/dbraw/zinc/09/49/84/173094984.db2.gz NNNZIRJXPXJRPZ-VIFPVBQESA-N 1 1 240.307 -1.162 50 0 BAAAMO NC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000019831212 181213439 /nfs/dbraw/zinc/21/34/39/181213439.db2.gz YGFDSAZPJQSJGI-UHFFFAOYSA-N 1 1 215.253 -1.690 50 0 BAAAMO CNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000019831213 173215475 /nfs/dbraw/zinc/21/54/75/173215475.db2.gz PNKXJDSLOFRXGR-UHFFFAOYSA-N 1 1 229.280 -1.429 50 0 BAAAMO Cc1nnc(=O)[nH]c1N1CC[NH+](CCO)CC1 ZINC000019912527 132328864 /nfs/dbraw/zinc/32/88/64/132328864.db2.gz PLRXCRDKIARJPN-UHFFFAOYSA-N 1 1 239.279 -1.412 50 0 BAAAMO O=c1nncc(N2CC[NH+](CCO)CC2)[nH]1 ZINC000019912530 132292831 /nfs/dbraw/zinc/29/28/31/132292831.db2.gz BBPYUPYHHGRFAB-UHFFFAOYSA-N 1 1 225.252 -1.721 50 0 BAAAMO O=C(CO)NCCC[NH+]1CCOCC1 ZINC000020356128 342983270 /nfs/dbraw/zinc/98/32/70/342983270.db2.gz PQWVLQIBYAKQMR-UHFFFAOYSA-N 1 1 202.254 -1.183 50 0 BAAAMO CN(CC(=O)N1CC[NH+](C)CC1)S(C)(=O)=O ZINC000022606602 173067393 /nfs/dbraw/zinc/06/73/93/173067393.db2.gz ZWMFZYPCMDZJDS-UHFFFAOYSA-N 1 1 249.336 -1.348 50 0 BAAAMO CC[NH+]1CCN(C(=O)Cn2cnnn2)CC1 ZINC000027977679 343126071 /nfs/dbraw/zinc/12/60/71/343126071.db2.gz JDCHPANAJCNMQX-UHFFFAOYSA-N 1 1 224.268 -1.163 50 0 BAAAMO OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000033961778 368374937 /nfs/dbraw/zinc/37/49/37/368374937.db2.gz IBAQFPQHRJAVAV-CWKFCGSDSA-N 1 1 207.226 -3.262 50 0 BAAAMO Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC000034085615 343264374 /nfs/dbraw/zinc/26/43/74/343264374.db2.gz FECRKKQKJNKYNF-XVFCMESISA-N 1 1 242.235 -2.597 50 0 BAAAMO O=S(=O)(N1CC[NH2+]CC1)N1CCOCC1 ZINC000034650928 385286991 /nfs/dbraw/zinc/28/69/91/385286991.db2.gz GUOAAJLZOUGPKJ-UHFFFAOYSA-N 1 1 235.309 -1.531 50 0 BAAAMO O=C([O-])CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC000034743444 398015319 /nfs/dbraw/zinc/01/53/19/398015319.db2.gz XDLOGHYCUQYEKA-UHFFFAOYSA-N 1 1 230.312 -1.845 50 0 BAAAMO O=C([O-])CC[NH+]1CCNCC[NH2+]CCNCC1 ZINC000034743445 398015307 /nfs/dbraw/zinc/01/53/07/398015307.db2.gz NAPAGVOSAQOZRS-UHFFFAOYSA-N 1 1 244.339 -1.455 50 0 BAAAMO COCCNC(=O)c1nc(C[NH3+])no1 ZINC000034924895 174329530 /nfs/dbraw/zinc/32/95/30/174329530.db2.gz KLUWTZRYXXTHTK-UHFFFAOYSA-N 1 1 200.198 -1.096 50 0 BAAAMO [NH3+]Cc1noc(C(=O)N2CC[C@H](O)C2)n1 ZINC000034924897 343280373 /nfs/dbraw/zinc/28/03/73/343280373.db2.gz WYRDQLSPXCATMA-YFKPBYRVSA-N 1 1 212.209 -1.265 50 0 BAAAMO OCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000044021593 343488997 /nfs/dbraw/zinc/48/89/97/343488997.db2.gz IBAQFPQHRJAVAV-XAMCCFCMSA-N 1 1 207.226 -3.262 50 0 BAAAMO C[N@H+]1CCC[C@](O)(CN2CCNC(=O)C2)C1 ZINC000046087353 411156393 /nfs/dbraw/zinc/15/63/93/411156393.db2.gz MYHQJFZGQKBQBM-LLVKDONJSA-N 1 1 227.308 -1.125 50 0 BAAAMO C[N@H+]1CCC[C@@](O)(CN2CCNC(=O)C2)C1 ZINC000046087355 411156734 /nfs/dbraw/zinc/15/67/34/411156734.db2.gz MYHQJFZGQKBQBM-NSHDSACASA-N 1 1 227.308 -1.125 50 0 BAAAMO NC(=O)NC(=O)C[NH+]1CCC(CO)CC1 ZINC000046091037 411180173 /nfs/dbraw/zinc/18/01/73/411180173.db2.gz UMGAHFRMSOGCDL-UHFFFAOYSA-N 1 1 215.253 -1.114 50 0 BAAAMO COCC(=O)N[C@@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000048333412 174052839 /nfs/dbraw/zinc/05/28/39/174052839.db2.gz ZXOVIGCNHMCZRL-VIFPVBQESA-N 1 1 243.307 -1.089 50 0 BAAAMO COCC(=O)N[C@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000048333413 174056191 /nfs/dbraw/zinc/05/61/91/174056191.db2.gz ZXOVIGCNHMCZRL-SECBINFHSA-N 1 1 243.307 -1.089 50 0 BAAAMO CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]2SC[NH2+][C@H]21 ZINC000048546987 343583745 /nfs/dbraw/zinc/58/37/45/343583745.db2.gz AXFNQRFYGBEYRX-UIAUGNHASA-N 1 1 221.278 -1.258 50 0 BAAAMO O=C1C[C@@H](N2CC[NH+](CCO)CC2)C(=O)N1 ZINC000050103469 383913625 /nfs/dbraw/zinc/91/36/25/383913625.db2.gz QVJSWGYNSBZMCD-MRVPVSSYSA-N 1 1 227.264 -1.989 50 0 BAAAMO O=C1C[C@@H]([NH2+][C@H]2CCCNC2=O)C(=O)N1 ZINC000050395609 384016238 /nfs/dbraw/zinc/01/62/38/384016238.db2.gz YVCWIAIUQQJRFU-NTSWFWBYSA-N 1 1 211.221 -1.730 50 0 BAAAMO O=C1C[C@@H]([NH2+][C@@H]2CCCNC2=O)C(=O)N1 ZINC000050395610 384018525 /nfs/dbraw/zinc/01/85/25/384018525.db2.gz YVCWIAIUQQJRFU-PHDIDXHHSA-N 1 1 211.221 -1.730 50 0 BAAAMO CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000053193391 384769891 /nfs/dbraw/zinc/76/98/91/384769891.db2.gz MCGXOCXFFNKASF-FMDGEEDCSA-N 1 1 220.225 -3.111 50 0 endogenous,in-man BAAAMO NC(=O)[C@@H]([NH3+])CCN1CCCOCC1 ZINC000062533326 181265099 /nfs/dbraw/zinc/26/50/99/181265099.db2.gz WEPRNHXGOIIZTG-QMMMGPOBSA-N 1 1 201.270 -1.089 50 0 BAAAMO NC(=O)[C@@H](N)CC[N@H+]1CCCOCC1 ZINC000062533326 181265098 /nfs/dbraw/zinc/26/50/98/181265098.db2.gz WEPRNHXGOIIZTG-QMMMGPOBSA-N 1 1 201.270 -1.089 50 0 BAAAMO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000064219138 188304108 /nfs/dbraw/zinc/30/41/08/188304108.db2.gz MCGXOCXFFNKASF-OZRXBMAMSA-N 1 1 220.225 -3.111 50 0 BAAAMO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@H](CO)[C@H](O)[C@@H]1O ZINC000064219141 188129434 /nfs/dbraw/zinc/12/94/34/188129434.db2.gz MCGXOCXFFNKASF-DWOUCZDBSA-N 1 1 220.225 -3.111 50 0 BAAAMO O=C1NCCN2CC[N@H+](C(CO)CO)C[C@H]12 ZINC000065431787 387927607 /nfs/dbraw/zinc/92/76/07/387927607.db2.gz CEUDMTNNUZUYJG-SECBINFHSA-N 1 1 229.280 -2.544 50 0 BAAAMO O=C1CNCC(=O)NCC[NH2+]CCN1 ZINC000068604505 384787488 /nfs/dbraw/zinc/78/74/88/384787488.db2.gz LWBNSOADQQFUSO-UHFFFAOYSA-N 1 1 200.242 -2.588 50 0 BAAAMO C[N@H+]1CCOC[C@H](n2nnc(C(N)=O)c2N)C1 ZINC000072233433 344519078 /nfs/dbraw/zinc/51/90/78/344519078.db2.gz ZNQIFDABAZHGFF-ZCFIWIBFSA-N 1 1 240.267 -1.538 50 0 BAAAMO C[N@H+]1CCOC[C@@H](n2nnc(C(N)=O)c2N)C1 ZINC000072233434 344519162 /nfs/dbraw/zinc/51/91/62/344519162.db2.gz ZNQIFDABAZHGFF-LURJTMIESA-N 1 1 240.267 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