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@@H](O)CO)[C@@H](O)[C@@H](O)C[NH3+] 14964104 571756843 /nfs/dbraw/zinc/75/68/43/571756843.db2.gz NIRFLDZJGPXMJZ-BXKVDMCESA-N 1 3 180.204 -3.653 10 0 AAAEHO CN1CCN(CC[C@H](O)C[NH3+])CC1 74278585 571812019 /nfs/dbraw/zinc/81/20/19/571812019.db2.gz NBTXLXRGMXVWEK-VIFPVBQESA-N 1 3 187.287 -1.057 10 0 AAAEHO CN1CCN(CC[C@@H](O)C[NH3+])CC1 74278588 571812356 /nfs/dbraw/zinc/81/23/56/571812356.db2.gz NBTXLXRGMXVWEK-SECBINFHSA-N 1 3 187.287 -1.057 10 0 AAAEHO OCCCN1CCNCC[NH2+]CC1 38234735 571837946 /nfs/dbraw/zinc/83/79/46/571837946.db2.gz WKTAYMDRQDBNSP-UHFFFAOYSA-N 1 3 187.287 -1.136 10 0 AAAEHO CN[C@@H](C)[C@H]([NH3+])CO 143869855 571842561 /nfs/dbraw/zinc/84/25/61/571842561.db2.gz PZFPMUQXALRZTC-CRCLSJGQSA-N 1 3 118.180 -1.086 10 0 AAAEHO NCC[C@@H]([NH3+])O 38809807 571857245 /nfs/dbraw/zinc/85/72/45/571857245.db2.gz MRHPRDYMSACWSG-VKHMYHEASA-N 1 3 90.126 -1.388 10 0 AAAEHO NCC[C@H]([NH3+])O 38809808 571857655 /nfs/dbraw/zinc/85/76/55/571857655.db2.gz MRHPRDYMSACWSG-GSVOUGTGSA-N 1 3 90.126 -1.388 10 0 AAAEHO CN(C)C1=[NH+]CNC(=N)N1 39078774 571881782 /nfs/dbraw/zinc/88/17/82/571881782.db2.gz KJXHTILHHUZNNH-UHFFFAOYSA-N 1 3 141.178 -1.221 10 0 AAAEHO N[C@@H]1C[C@H]([NH3+])C[C@@H](O)[C@H]1O 39058934 571894341 /nfs/dbraw/zinc/89/43/41/571894341.db2.gz QOLDZWBHLDQIJR-KCDKBNATSA-N 1 3 146.190 -1.843 10 0 AAAEHO N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)C1 39058934 571894343 /nfs/dbraw/zinc/89/43/43/571894343.db2.gz QOLDZWBHLDQIJR-KCDKBNATSA-N 1 3 146.190 -1.843 10 0 AAAEHO N[C@@H]1C[C@@H]([NH3+])C[C@@H](O)[C@H]1O 39058942 571895188 /nfs/dbraw/zinc/89/51/88/571895188.db2.gz QOLDZWBHLDQIJR-KAZBKCHUSA-N 1 3 146.190 -1.843 10 0 AAAEHO N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)C1 39058942 571895190 /nfs/dbraw/zinc/89/51/90/571895190.db2.gz QOLDZWBHLDQIJR-KAZBKCHUSA-N 1 3 146.190 -1.843 10 0 AAAEHO CN[N+](=O)CC[C@H](N)C(N)=O 687727839 571898363 /nfs/dbraw/zinc/89/83/63/571898363.db2.gz PSTBOVBVKAYORL-BYPYZUCNSA-O 1 3 161.185 -1.898 10 0 AAAEHO COC[C@@H](CCC[NH3+])NCC(N)=O 234712502 571904510 /nfs/dbraw/zinc/90/45/10/571904510.db2.gz SZGWJHXETXGRMZ-SSDOTTSWSA-N 1 3 189.259 -1.185 10 0 AAAEHO NCOCCOCCOC[NH3+] 113404510 571917338 /nfs/dbraw/zinc/91/73/38/571917338.db2.gz KHMNXQINDWIXOT-UHFFFAOYSA-N 1 3 164.205 -1.131 10 0 AAAEHO NCCS(=O)(=O)NCC[NH3+] 113844994 571941056 /nfs/dbraw/zinc/94/10/56/571941056.db2.gz OBFKBYWTVNWWPW-UHFFFAOYSA-N 1 3 167.234 -2.177 10 0 AAAEHO COC[C@H](CCC[NH3+])NCC(N)=O 234779211 571953778 /nfs/dbraw/zinc/95/37/78/571953778.db2.gz SZGWJHXETXGRMZ-ZETCQYMHSA-N 1 3 189.259 -1.185 10 0 AAAEHO C[C@H](N)C(=O)NCCC[NH3+] 40832372 571960957 /nfs/dbraw/zinc/96/09/57/571960957.db2.gz SHKSXOPACMYMKV-YFKPBYRVSA-N 1 3 145.206 -1.201 10 0 AAAEHO CN(C)CCN1C[C@H](C[NH3+])NC1=O 219263116 571962772 /nfs/dbraw/zinc/96/27/72/571962772.db2.gz ABHLTRGNDMQFDL-ZETCQYMHSA-N 1 3 186.259 -1.100 10 0 AAAEHO CN[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O 13439332 571982084 /nfs/dbraw/zinc/98/20/84/571982084.db2.gz UVMKZRHHUOWSAC-FHKSGDNWSA-N 1 3 176.216 -2.612 10 0 AAAEHO COC(=O)[C@@H](CN)N1CC[C@@H]([NH3+])C1 300844151 571984357 /nfs/dbraw/zinc/98/43/57/571984357.db2.gz KJWDYMKIOKJOKZ-RNFRBKRXSA-N 1 3 187.243 -1.480 10 0 AAAEHO COC(=O)[C@H](CN)N1CC[C@H]([NH3+])C1 300844149 571984528 /nfs/dbraw/zinc/98/45/28/571984528.db2.gz KJWDYMKIOKJOKZ-BQBZGAKWSA-N 1 3 187.243 -1.480 10 0 AAAEHO COC(=O)[C@@H](CN)N1CC[C@H]([NH3+])C1 300844150 571984634 /nfs/dbraw/zinc/98/46/34/571984634.db2.gz KJWDYMKIOKJOKZ-NKWVEPMBSA-N 1 3 187.243 -1.480 10 0 AAAEHO C[C@@H]1CN[C@H](C[NH3+])CN1 39095716 571986153 /nfs/dbraw/zinc/98/61/53/571986153.db2.gz MKMPVMGXVLFXDN-PHDIDXHHSA-N 1 3 129.207 -1.105 10 0 AAAEHO C[C@@H]1C[NH2+][C@H](CN)CN1 39095716 571986157 /nfs/dbraw/zinc/98/61/57/571986157.db2.gz MKMPVMGXVLFXDN-PHDIDXHHSA-N 1 3 129.207 -1.105 10 0 AAAEHO C[C@H]1CN[C@@H](C[NH3+])CN1 39095722 571986870 /nfs/dbraw/zinc/98/68/70/571986870.db2.gz MKMPVMGXVLFXDN-WDSKDSINSA-N 1 3 129.207 -1.105 10 0 AAAEHO C[C@H]1C[NH2+][C@@H](CN)CN1 39095722 571986871 /nfs/dbraw/zinc/98/68/71/571986871.db2.gz MKMPVMGXVLFXDN-WDSKDSINSA-N 1 3 129.207 -1.105 10 0 AAAEHO N[C@H]1C[C@@H]([NH3+])C[C@H](O)[C@@H]1O 33390169 572006297 /nfs/dbraw/zinc/00/62/97/572006297.db2.gz QOLDZWBHLDQIJR-DPYQTVNSSA-N 1 3 146.190 -1.843 10 0 AAAEHO N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](O)C1 33390169 572006299 /nfs/dbraw/zinc/00/62/99/572006299.db2.gz QOLDZWBHLDQIJR-DPYQTVNSSA-N 1 3 146.190 -1.843 10 0 AAAEHO CNCC(=O)NCCC[NH3+] 42288195 572010210 /nfs/dbraw/zinc/01/02/10/572010210.db2.gz KMPXVOKGDWWQBW-UHFFFAOYSA-N 1 3 145.206 -1.329 10 0 AAAEHO CNCC(=O)NCC[NH3+] 42372540 572012997 /nfs/dbraw/zinc/01/29/97/572012997.db2.gz NUSDBWNFAVVXRR-UHFFFAOYSA-N 1 3 131.179 -1.719 10 0 AAAEHO C[C@H]1O[C@H](O)[C@@H]([NH3+])C[C@@H]1N 14965433 572027443 /nfs/dbraw/zinc/02/74/43/572027443.db2.gz WVRYUZLJBOBIFJ-VANKVMQKSA-N 1 3 146.190 -1.232 10 0 AAAEHO C[C@@H]1O[C@H](O)[C@@H]([NH3+])C[C@@H]1N 14965429 572027483 /nfs/dbraw/zinc/02/74/83/572027483.db2.gz WVRYUZLJBOBIFJ-BXKVDMCESA-N 1 3 146.190 -1.232 10 0 AAAEHO N[C@@H]1[C@@H](O)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O 14964196 572028084 /nfs/dbraw/zinc/02/80/84/572028084.db2.gz SQTHUUHOUPJYLK-RXRWUWDJSA-N 1 3 178.188 -3.289 10 0 AAAEHO CN(C)CCN(C)[C@H]1C[NH2+]C[C@@H]1O 82541710 572051689 /nfs/dbraw/zinc/05/16/89/572051689.db2.gz IWHQLQUTMGZZMI-IUCAKERBSA-N 1 3 187.287 -1.188 10 0 AAAEHO CNCC(O)C[NH2+]C 34132954 572056643 /nfs/dbraw/zinc/05/66/43/572056643.db2.gz SJNHRPFNCJRRPT-UHFFFAOYSA-N 1 3 118.180 -1.214 10 0 AAAEHO CN1C[C@@H]2[C@@H](N)[NH+]=C(N)N[C@@H]2C1(C)C 17023381 572091402 /nfs/dbraw/zinc/09/14/02/572091402.db2.gz KDNBZCWCBFGCLL-ACZMJKKPSA-N 1 3 197.286 -1.102 10 0 AAAEHO C1CO[C@H]([C@@H]2C[NH2+]CCO2)CN1 34996971 572113089 /nfs/dbraw/zinc/11/30/89/572113089.db2.gz UQIXYRYDDGPJRI-YUMQZZPRSA-N 1 3 172.228 -1.037 10 0 AAAEHO COC(=O)[C@@H](CN)NCC[NH3+] 300950629 572129631 /nfs/dbraw/zinc/12/96/31/572129631.db2.gz FLBYINUCNLCCLI-RXMQYKEDSA-N 1 3 161.205 -1.965 10 0 AAAEHO COC(=O)[C@H](CN)NCC[NH3+] 300950633 572129351 /nfs/dbraw/zinc/12/93/51/572129351.db2.gz FLBYINUCNLCCLI-YFKPBYRVSA-N 1 3 161.205 -1.965 10 0 AAAEHO NC[C@H](O)C[N@@H+]1CC[C@H](C(N)=O)C1 300351975 572135959 /nfs/dbraw/zinc/13/59/59/572135959.db2.gz GFRHRTJPFOIFEY-BQBZGAKWSA-N 1 3 187.243 -1.887 10 0 AAAEHO NC[C@H](O)C[N@H+]1CC[C@H](C(N)=O)C1 300351975 572135963 /nfs/dbraw/zinc/13/59/63/572135963.db2.gz GFRHRTJPFOIFEY-BQBZGAKWSA-N 1 3 187.243 -1.887 10 0 AAAEHO NC(=O)[C@H]1CCN(C[C@@H](O)C[NH3+])C1 300351975 572135966 /nfs/dbraw/zinc/13/59/66/572135966.db2.gz GFRHRTJPFOIFEY-BQBZGAKWSA-N 1 3 187.243 -1.887 10 0 AAAEHO CN(C)CCN(C)C[C@H]([NH3+])CO 82881835 572137573 /nfs/dbraw/zinc/13/75/73/572137573.db2.gz ICTCUHJNBGWIKE-QMMMGPOBSA-N 1 3 175.276 -1.201 10 0 AAAEHO NC[C@@H](O)C[N@@H+]1CC[C@H](C(N)=O)C1 300351976 572136907 /nfs/dbraw/zinc/13/69/07/572136907.db2.gz GFRHRTJPFOIFEY-NKWVEPMBSA-N 1 3 187.243 -1.887 10 0 AAAEHO NC[C@@H](O)C[N@H+]1CC[C@H](C(N)=O)C1 300351976 572136909 /nfs/dbraw/zinc/13/69/09/572136909.db2.gz GFRHRTJPFOIFEY-NKWVEPMBSA-N 1 3 187.243 -1.887 10 0 AAAEHO NC(=O)[C@H]1CCN(C[C@H](O)C[NH3+])C1 300351976 572136912 /nfs/dbraw/zinc/13/69/12/572136912.db2.gz GFRHRTJPFOIFEY-NKWVEPMBSA-N 1 3 187.243 -1.887 10 0 AAAEHO CN(C)CCN(C)C[C@@H]([NH3+])CO 82881836 572138209 /nfs/dbraw/zinc/13/82/09/572138209.db2.gz ICTCUHJNBGWIKE-MRVPVSSYSA-N 1 3 175.276 -1.201 10 0 AAAEHO CN1CCN(C[C@H](O)CC[NH3+])CC1 71500076 572158286 /nfs/dbraw/zinc/15/82/86/572158286.db2.gz GRTBUTQQGPNIBC-SECBINFHSA-N 1 3 187.287 -1.057 10 0 AAAEHO C[C@H](N)[C@H]1CNCC[NH2+]1 36415421 572206554 /nfs/dbraw/zinc/20/65/54/572206554.db2.gz HRZIKVFUSMDSCU-NTSWFWBYSA-N 1 3 129.207 -1.105 10 0 AAAEHO C[C@H](N)[C@@H]1CNCC[NH2+]1 36415418 572207800 /nfs/dbraw/zinc/20/78/00/572207800.db2.gz HRZIKVFUSMDSCU-WDSKDSINSA-N 1 3 129.207 -1.105 10 0 AAAEHO CN(CCOCC[NH3+])C[C@@H](O)CO 300991192 572228947 /nfs/dbraw/zinc/22/89/47/572228947.db2.gz GABPGBZGPBDWNN-MRVPVSSYSA-N 1 3 192.259 -1.753 10 0 AAAEHO CN1C[C@@H](O)[C@H](C[NH3+])C1 76572853 572352845 /nfs/dbraw/zinc/35/28/45/572352845.db2.gz OJAVTLNJMDXPOK-PHDIDXHHSA-N 1 3 130.191 -1.132 10 0 AAAEHO C[N@@H+]1C[C@@H](O)[C@H](CN)C1 76572853 572352850 /nfs/dbraw/zinc/35/28/50/572352850.db2.gz OJAVTLNJMDXPOK-PHDIDXHHSA-N 1 3 130.191 -1.132 10 0 AAAEHO C[N@H+]1C[C@@H](O)[C@H](CN)C1 76572853 572352858 /nfs/dbraw/zinc/35/28/58/572352858.db2.gz OJAVTLNJMDXPOK-PHDIDXHHSA-N 1 3 130.191 -1.132 10 0 AAAEHO CN1C[C@@H](O)[C@@H](C[NH3+])C1 76572850 572352901 /nfs/dbraw/zinc/35/29/01/572352901.db2.gz OJAVTLNJMDXPOK-NTSWFWBYSA-N 1 3 130.191 -1.132 10 0 AAAEHO C[N@@H+]1C[C@@H](O)[C@@H](CN)C1 76572850 572352906 /nfs/dbraw/zinc/35/29/06/572352906.db2.gz OJAVTLNJMDXPOK-NTSWFWBYSA-N 1 3 130.191 -1.132 10 0 AAAEHO C[N@H+]1C[C@@H](O)[C@@H](CN)C1 76572850 572352910 /nfs/dbraw/zinc/35/29/10/572352910.db2.gz OJAVTLNJMDXPOK-NTSWFWBYSA-N 1 3 130.191 -1.132 10 0 AAAEHO [NH3+]C[C@H](NCCO)[C@@H]1CCOC1 83758377 572394621 /nfs/dbraw/zinc/39/46/21/572394621.db2.gz XLSYNWZXIZWVGZ-SFYZADRCSA-N 1 3 174.244 -1.068 10 0 AAAEHO [NH3+]C[C@@H](NCCO)[C@@H]1CCOC1 83758375 572395032 /nfs/dbraw/zinc/39/50/32/572395032.db2.gz XLSYNWZXIZWVGZ-HTQZYQBOSA-N 1 3 174.244 -1.068 10 0 AAAEHO [NH3+]C[C@H](NCCO)[C@H]1CCOC1 83758378 572396016 /nfs/dbraw/zinc/39/60/16/572396016.db2.gz XLSYNWZXIZWVGZ-YUMQZZPRSA-N 1 3 174.244 -1.068 10 0 AAAEHO [NH3+]C[C@@H](NCCO)[C@H]1CCOC1 83758376 572396103 /nfs/dbraw/zinc/39/61/03/572396103.db2.gz XLSYNWZXIZWVGZ-JGVFFNPUSA-N 1 3 174.244 -1.068 10 0 AAAEHO CN1CC[C@@](C[NH3+])(NCCCO)C1 83775296 572398779 /nfs/dbraw/zinc/39/87/79/572398779.db2.gz BQAOTUULSVMGCH-VIFPVBQESA-N 1 3 187.287 -1.009 10 0 AAAEHO CN1CC[C@](C[NH3+])(NCCCO)C1 83775297 572398975 /nfs/dbraw/zinc/39/89/75/572398975.db2.gz BQAOTUULSVMGCH-SECBINFHSA-N 1 3 187.287 -1.009 10 0 AAAEHO C/C(=C/[C@H](N)CO)CNC(N)=[NH2+] 308014732 572400288 /nfs/dbraw/zinc/40/02/88/572400288.db2.gz QVBDVRJIGMMGNA-YTGOSFIHSA-N 1 3 172.232 -1.265 10 0 AAAEHO C/C(=C/[C@@H](N)CO)CNC(N)=[NH2+] 308014728 572400439 /nfs/dbraw/zinc/40/04/39/572400439.db2.gz QVBDVRJIGMMGNA-HYIMLASBSA-N 1 3 172.232 -1.265 10 0 AAAEHO C/C(=C\[C@@H](N)CO)CNC(N)=[NH2+] 308014726 572401660 /nfs/dbraw/zinc/40/16/60/572401660.db2.gz QVBDVRJIGMMGNA-AOPYWJJESA-N 1 3 172.232 -1.265 10 0 AAAEHO C/C(=C\[C@H](N)CO)CNC(N)=[NH2+] 308014730 572403087 /nfs/dbraw/zinc/40/30/87/572403087.db2.gz QVBDVRJIGMMGNA-NWKRWUBRSA-N 1 3 172.232 -1.265 10 0 AAAEHO CN1CCN(C)[C@H](C[C@H](O)C[NH3+])C1 76632681 572424149 /nfs/dbraw/zinc/42/41/49/572424149.db2.gz NRVULIQPRCMTSE-BDAKNGLRSA-N 1 3 187.287 -1.058 10 0 AAAEHO N[C@@H](CO)[C@H](O)[C@H](O)[C@@H](O)C[NH3+] 238806087 572441718 /nfs/dbraw/zinc/44/17/18/572441718.db2.gz MEDIJBCVWSYROA-OMMKOOBNSA-N 1 3 180.204 -3.653 10 0 AAAEHO N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H](O)C[NH3+] 238806125 572442740 /nfs/dbraw/zinc/44/27/40/572442740.db2.gz MEDIJBCVWSYROA-BXKVDMCESA-N 1 3 180.204 -3.653 10 0 AAAEHO CCC[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H](O)CN 238241041 572443792 /nfs/dbraw/zinc/44/37/92/572443792.db2.gz HUEPXXMNPRRHEU-XAMCCFCMSA-N 1 3 192.259 -1.845 10 0 AAAEHO CN1CC[C@H](N2CC[NH2+]C[C@H]2CO)C1 250608130 572491251 /nfs/dbraw/zinc/49/12/51/572491251.db2.gz LXPFWSSJXFSANC-UWVGGRQHSA-N 1 3 199.298 -1.043 10 0 AAAEHO CN1CC[C@@H](N2CC[NH2+]C[C@H]2CO)C1 250608131 572491889 /nfs/dbraw/zinc/49/18/89/572491889.db2.gz LXPFWSSJXFSANC-ZJUUUORDSA-N 1 3 199.298 -1.043 10 0 AAAEHO CN1C[C@H](CO)[C@@H](N2CC[NH2+]CC2)C1 250600965 572493357 /nfs/dbraw/zinc/49/33/57/572493357.db2.gz KBFTYSJMUGYSHB-ZJUUUORDSA-N 1 3 199.298 -1.186 10 0 AAAEHO CN1C[C@@H](CO)[C@@H](N2CC[NH2+]CC2)C1 250600964 572493748 /nfs/dbraw/zinc/49/37/48/572493748.db2.gz KBFTYSJMUGYSHB-UWVGGRQHSA-N 1 3 199.298 -1.186 10 0 AAAEHO CN1C[C@H](O)[C@H](C[NH3+])C1 250617537 572497793 /nfs/dbraw/zinc/49/77/93/572497793.db2.gz OJAVTLNJMDXPOK-RITPCOANSA-N 1 3 130.191 -1.132 10 0 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573478616 /nfs/dbraw/zinc/47/86/16/573478616.db2.gz LQXDDSZUVCGPRL-SSDOTTSWSA-N 1 3 161.249 -1.543 10 0 AAAEHO CN(C)CCN[C@H](C[NH3+])CO 130134531 573478628 /nfs/dbraw/zinc/47/86/28/573478628.db2.gz LQXDDSZUVCGPRL-SSDOTTSWSA-N 1 3 161.249 -1.543 10 0 AAAEHO CCNCC(=O)NCC1C[NH2+]C1 308397271 573511724 /nfs/dbraw/zinc/51/17/24/573511724.db2.gz FOPRRNLXLKYYLH-UHFFFAOYSA-N 1 3 171.244 -1.069 10 0 AAAEHO CN1CCN([C@]2(CN)CC[NH2+]C2)CC1 257822459 573516594 /nfs/dbraw/zinc/51/65/94/573516594.db2.gz DTASRBXSHSZQNZ-JTQLQIEISA-N 1 3 198.314 -1.075 10 0 AAAEHO CN1CCN(C2(C[NH3+])CNC2)CC1 257823349 573521058 /nfs/dbraw/zinc/52/10/58/573521058.db2.gz GKPVKZGNKICNFF-UHFFFAOYSA-N 1 3 184.287 -1.466 10 0 AAAEHO CN1CCN(C2(CN)C[NH2+]C2)CC1 257823349 573521063 /nfs/dbraw/zinc/52/10/63/573521063.db2.gz GKPVKZGNKICNFF-UHFFFAOYSA-N 1 3 184.287 -1.466 10 0 AAAEHO CN1CC(C[C@@H](C[NH3+])C(N)=O)C1 215275504 573580687 /nfs/dbraw/zinc/58/06/87/573580687.db2.gz ANCUWQFNWYOUNY-ZETCQYMHSA-N 1 3 171.244 -1.002 10 0 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573660860 /nfs/dbraw/zinc/66/08/60/573660860.db2.gz ONWNFVPYRQKNMG-WDSKDSINSA-N 1 3 130.191 -1.085 10 0 AAAEHO [NH3+][C@@H]1CCNC[C@@H]1CO 257842277 573658054 /nfs/dbraw/zinc/65/80/54/573658054.db2.gz ONWNFVPYRQKNMG-PHDIDXHHSA-N 1 3 130.191 -1.085 10 0 AAAEHO N[C@@H]1CC[NH2+]C[C@@H]1CO 257842277 573658058 /nfs/dbraw/zinc/65/80/58/573658058.db2.gz ONWNFVPYRQKNMG-PHDIDXHHSA-N 1 3 130.191 -1.085 10 0 AAAEHO [NH3+][C@H]1CCNC[C@@H]1CO 257842279 573660215 /nfs/dbraw/zinc/66/02/15/573660215.db2.gz ONWNFVPYRQKNMG-RITPCOANSA-N 1 3 130.191 -1.085 10 0 AAAEHO N[C@H]1CC[NH2+]C[C@@H]1CO 257842279 573660218 /nfs/dbraw/zinc/66/02/18/573660218.db2.gz ONWNFVPYRQKNMG-RITPCOANSA-N 1 3 130.191 -1.085 10 0 AAAEHO N[C@H]1CC[NH2+]C[C@H]1CO 257842280 573660865 /nfs/dbraw/zinc/66/08/65/573660865.db2.gz ONWNFVPYRQKNMG-WDSKDSINSA-N 1 3 130.191 -1.085 10 0 AAAEHO [NH3+][C@@H]1CCNC[C@H]1CO 257842276 573660963 /nfs/dbraw/zinc/66/09/63/573660963.db2.gz ONWNFVPYRQKNMG-NTSWFWBYSA-N 1 3 130.191 -1.085 10 0 AAAEHO 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/nfs/dbraw/zinc/83/67/52/573836752.db2.gz NEYCSRKERAXEBD-QMMMGPOBSA-N 1 3 172.276 -1.480 10 0 AAAEHO CN1CCN(C[C@H](N)C[NH3+])CC1 258966246 573837339 /nfs/dbraw/zinc/83/73/39/573837339.db2.gz NEYCSRKERAXEBD-MRVPVSSYSA-N 1 3 172.276 -1.480 10 0 AAAEHO CN1CCN(C[C@H]([NH3+])CN)CC1 258966246 573837343 /nfs/dbraw/zinc/83/73/43/573837343.db2.gz NEYCSRKERAXEBD-MRVPVSSYSA-N 1 3 172.276 -1.480 10 0 AAAEHO COCCNCC(=O)NC1C[NH2+]C1 308763338 573837123 /nfs/dbraw/zinc/83/71/23/573837123.db2.gz ZBLUCUBPXNESTJ-UHFFFAOYSA-N 1 3 187.243 -1.690 10 0 AAAEHO COCCCNC[C@@H](N)C[NH3+] 258970904 573848663 /nfs/dbraw/zinc/84/86/63/573848663.db2.gz NPVIBISNPWDYNC-ZETCQYMHSA-N 1 3 161.249 -1.102 10 0 AAAEHO COCCCNC[C@H](N)C[NH3+] 258970881 573848516 /nfs/dbraw/zinc/84/85/16/573848516.db2.gz NPVIBISNPWDYNC-SSDOTTSWSA-N 1 3 161.249 -1.102 10 0 AAAEHO CN1CC[C@H](N(C)C[C@H]([NH3+])CO)C1 258976878 573868898 /nfs/dbraw/zinc/86/88/98/573868898.db2.gz LUUPIDLZCHSJBE-IUCAKERBSA-N 1 3 187.287 -1.058 10 0 AAAEHO 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KERVRWADSIJCGM-RFZPGFLSSA-N 1 3 128.175 -1.332 10 0 AAAEHO [NH3+][C@H]1C[C@@H](O)C12CNC2 757168633 582470062 /nfs/dbraw/zinc/47/00/62/582470062.db2.gz KERVRWADSIJCGM-CRCLSJGQSA-N 1 3 128.175 -1.332 10 0 AAAEHO [NH3+][C@@H]1C[C@H](O)C12CNC2 757168645 582470244 /nfs/dbraw/zinc/47/02/44/582470244.db2.gz KERVRWADSIJCGM-UHNVWZDZSA-N 1 3 128.175 -1.332 10 0 AAAEHO [NH3+][C@H]1C[C@H](O)C12CNC2 757168646 582470285 /nfs/dbraw/zinc/47/02/85/582470285.db2.gz KERVRWADSIJCGM-WHFBIAKZSA-N 1 3 128.175 -1.332 10 0 AAAEHO N[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[NH2+]C1 818561363 583008031 /nfs/dbraw/zinc/00/80/31/583008031.db2.gz HJBLOFSMVMRXMF-LYFYHCNISA-N 1 3 169.228 -1.188 10 0 AAAEHO N[C@H]1C[C@H]1C(=O)NCCC[NH3+] 832231350 583076764 /nfs/dbraw/zinc/07/67/64/583076764.db2.gz CBNYOJFEOGEMJB-RITPCOANSA-N 1 3 157.217 -1.201 10 0 AAAEHO C[NH2+]CCNC(=O)[C@@H]1C[C@@H]1N 832573158 583078921 /nfs/dbraw/zinc/07/89/21/583078921.db2.gz CVIVWJCRYIXHHM-RITPCOANSA-N 1 3 157.217 -1.331 10 0 AAAEHO [NH3+]CCCNS(=O)(=O)C1CNC1 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117.196 -1.166 10 0 AAAEHO CN(C)C[C@H]([NH3+])CN 34287958 343115822 /nfs/dbraw/zinc/11/58/22/343115822.db2.gz SRKZUKHEOAUSKE-RXMQYKEDSA-N 1 3 117.196 -1.166 10 0 AAAEHO CN1CC[C@@](CO)(N2CC[NH2+]CC2)C1 61992182 343369433 /nfs/dbraw/zinc/36/94/33/343369433.db2.gz CVPQNXXBSGYZOQ-SNVBAGLBSA-N 1 3 199.298 -1.042 10 0 AAAEHO C1CO[C@@H](CN2CC[NH2+]CC2)CN1 39115090 166095421 /nfs/dbraw/zinc/09/54/21/166095421.db2.gz KIIHPWXATLEYCC-SECBINFHSA-N 1 3 185.271 -1.120 10 0 AAAEHO C1CN[C@@H](N2CC[NH2+]CC2)CN1 39113740 166095812 /nfs/dbraw/zinc/09/58/12/166095812.db2.gz DTTOVSVQDLDGMW-QMMMGPOBSA-N 1 3 170.260 -1.590 10 0 AAAEHO C1CN[C@H](N2CC[NH2+]CC2)CN1 39113739 166096169 /nfs/dbraw/zinc/09/61/69/166096169.db2.gz DTTOVSVQDLDGMW-MRVPVSSYSA-N 1 3 170.260 -1.590 10 0 AAAEHO C1CO[C@H](CN2CC[NH2+]CC2)CN1 39115089 166096188 /nfs/dbraw/zinc/09/61/88/166096188.db2.gz KIIHPWXATLEYCC-VIFPVBQESA-N 1 3 185.271 -1.120 10 0 AAAEHO C1CN(N2CC[NH2+]CC2)CCN1 34475786 166096246 /nfs/dbraw/zinc/09/62/46/166096246.db2.gz HSXGVUKUWYPECQ-UHFFFAOYSA-N 1 3 170.260 -1.288 10 0 AAAEHO C1NC[C@@H]2OC[NH2+]C[C@@H]2O1 39040069 166108430 /nfs/dbraw/zinc/10/84/30/166108430.db2.gz TYMLMJIVULMLRF-WDSKDSINSA-N 1 3 144.174 -1.122 10 0 AAAEHO CC(O)(CN)C[NH3+] 75517491 166656033 /nfs/dbraw/zinc/65/60/33/166656033.db2.gz CZQZKJOXYDUHCW-UHFFFAOYSA-N 1 3 104.153 -1.345 10 0 AAAEHO CCNC1=[NH+]CNC(=N)N1 39297689 167259331 /nfs/dbraw/zinc/25/93/31/167259331.db2.gz BDYMAWTVMZELNF-UHFFFAOYSA-N 1 3 141.178 -1.173 10 0 AAAEHO CCNC[C@@H](O)C[NH3+] 71495180 167268913 /nfs/dbraw/zinc/26/89/13/167268913.db2.gz JZELTMQDHIZOHD-YFKPBYRVSA-N 1 3 118.180 -1.085 10 0 AAAEHO CCNC[C@H](O)C[NH3+] 71495179 167272315 /nfs/dbraw/zinc/27/23/15/167272315.db2.gz JZELTMQDHIZOHD-RXMQYKEDSA-N 1 3 118.180 -1.085 10 0 AAAEHO CN(C)CCNC[C@H](O)C[NH3+] 71495680 167838275 /nfs/dbraw/zinc/83/82/75/167838275.db2.gz UQCJFEXMDMNJMA-SSDOTTSWSA-N 1 3 161.249 -1.543 10 0 AAAEHO CNC[C@@]1(O)CC[NH2+]C1 34321168 168008584 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/nfs/dbraw/zinc/18/40/91/169184091.db2.gz BBYXKOLVJHMSKJ-UHFFFAOYSA-N 1 3 131.179 -1.590 10 0 AAAEHO [NH3+]CCCNC[C@H](O)CO 51355908 169184115 /nfs/dbraw/zinc/18/41/15/169184115.db2.gz HJEZEUXGJDXVQD-LURJTMIESA-N 1 3 148.206 -1.722 10 0 AAAEHO NCCC[NH2+]CCC(N)=O 51355764 169184271 /nfs/dbraw/zinc/18/42/71/169184271.db2.gz ZXYDSIVFMHCYHO-UHFFFAOYSA-N 1 3 145.206 -1.200 10 0 AAAEHO N[C@@H](CCC[NH3+])C(=O)N1CC1 39081010 169184708 /nfs/dbraw/zinc/18/47/08/169184708.db2.gz JJEXJKHZIXQBPJ-LURJTMIESA-N 1 3 157.217 -1.105 10 0 AAAEHO [NH3+]CCN1CCCN(CCO)CC1 37039802 169187391 /nfs/dbraw/zinc/18/73/91/169187391.db2.gz FJVXZCXIWAHGHZ-UHFFFAOYSA-N 1 3 187.287 -1.055 10 0 AAAEHO [NH3+]CCN1CCNC1 75519104 169188148 /nfs/dbraw/zinc/18/81/48/169188148.db2.gz LFXANAKASAMGLY-UHFFFAOYSA-N 1 3 115.180 -1.192 10 0 AAAEHO NCC(=O)NCC[NH3+] 32501151 169188462 /nfs/dbraw/zinc/18/84/62/169188462.db2.gz NFSGQYGMPDCEFD-UHFFFAOYSA-N 1 3 117.152 -1.980 10 0 AAAEHO [NH3+]CCNC[C@@H]1CNCCN1 39113612 169189455 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AAAEHO N[C@@H](CC[NH3+])C(=O)N1CCNCC1 13529538 169194766 /nfs/dbraw/zinc/19/47/66/169194766.db2.gz WRBYJQJHVAKNBW-ZETCQYMHSA-N 1 3 186.259 -1.906 10 0 AAAEHO NCC[C@H]1[NH2+]C[C@@H](O)[C@H]1O 39058961 169195076 /nfs/dbraw/zinc/19/50/76/169195076.db2.gz XRUUOFYDVRDZMS-PBXRRBTRSA-N 1 3 146.190 -1.971 10 0 AAAEHO N[C@H]1CC(=O)O[C@@H]1CC[NH3+] 13438098 169195678 /nfs/dbraw/zinc/19/56/78/169195678.db2.gz RGPZARGEPBZLCV-CRCLSJGQSA-N 1 3 144.174 -1.022 10 0 AAAEHO N[C@@H]1CC(=O)O[C@@H]1CC[NH3+] 13438100 169196300 /nfs/dbraw/zinc/19/63/00/169196300.db2.gz RGPZARGEPBZLCV-RFZPGFLSSA-N 1 3 144.174 -1.022 10 0 AAAEHO [NH3+]CCc1nnc([C@@H]2CNCCN2)o1 83516462 169200839 /nfs/dbraw/zinc/20/08/39/169200839.db2.gz SHWMTUZNKNOJKP-LURJTMIESA-N 1 3 197.242 -1.195 10 0 AAAEHO [NH3+]CCc1nnc([C@H]2CNCCN2)o1 83516464 169200849 /nfs/dbraw/zinc/20/08/49/169200849.db2.gz SHWMTUZNKNOJKP-ZCFIWIBFSA-N 1 3 197.242 -1.195 10 0 AAAEHO NCc1cn(CC[NH3+])nn1 50224526 169201168 /nfs/dbraw/zinc/20/11/68/169201168.db2.gz 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/nfs/dbraw/zinc/99/00/64/344990064.db2.gz MTDHMHMFARJAKQ-UHFFFAOYSA-N 1 3 170.216 -2.131 10 0 AAAEHO NCC(=O)N1CCO[C@@H]2C[NH2+]C[C@H]21 306190142 345080337 /nfs/dbraw/zinc/08/03/37/345080337.db2.gz DQDJEJVSKZBIAW-RNFRBKRXSA-N 1 3 185.227 -1.856 10 0 AAAEHO C[C@@H](N)C(=O)NCC1C[NH2+]C1 306192393 345082416 /nfs/dbraw/zinc/08/24/16/345082416.db2.gz ZVAGXYLDARFENE-RXMQYKEDSA-N 1 3 157.217 -1.331 10 0 AAAEHO NC1(C(=O)NC2C[NH2+]C2)CCOCC1 306195262 345084549 /nfs/dbraw/zinc/08/45/49/345084549.db2.gz OIMYMSUXZRMRTP-UHFFFAOYSA-N 1 3 199.254 -1.418 10 0 AAAEHO [NH3+][C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H](F)CN1 306212245 345101893 /nfs/dbraw/zinc/10/18/93/345101893.db2.gz KLGYUOJDKIGTKN-GBNDHIKLSA-N 1 3 187.218 -1.098 10 0 AAAEHO [NH3+][C@H]1C[C@@H]1NC(=O)[C@@H]1C[C@@H](F)CN1 306212244 345101910 /nfs/dbraw/zinc/10/19/10/345101910.db2.gz KLGYUOJDKIGTKN-BWBBJGPYSA-N 1 3 187.218 -1.098 10 0 AAAEHO [NH3+][C@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H](F)CN1 306212247 345101966 /nfs/dbraw/zinc/10/19/66/345101966.db2.gz KLGYUOJDKIGTKN-UCROKIRRSA-N 1 3 187.218 -1.098 10 0 AAAEHO [NH3+][C@@H]1C[C@@H]1NC(=O)[C@@H]1C[C@@H](F)CN1 306212246 345102112 /nfs/dbraw/zinc/10/21/12/345102112.db2.gz KLGYUOJDKIGTKN-JWXFUTCRSA-N 1 3 187.218 -1.098 10 0 AAAEHO NC1(C(=O)NC2C[NH2+]C2)CC1 306224035 345116970 /nfs/dbraw/zinc/11/69/70/345116970.db2.gz DBFFSSPBIKQOPK-UHFFFAOYSA-N 1 3 155.201 -1.434 10 0 AAAEHO NC1(C(=O)N[C@@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1 306227429 345120505 /nfs/dbraw/zinc/12/05/05/345120505.db2.gz WOFNJZPCWZEUFA-KVSKUHBBSA-N 1 3 181.239 -1.188 10 0 AAAEHO OC1(C2C[NH2+]C2)CNC1 306245518 345137617 /nfs/dbraw/zinc/13/76/17/345137617.db2.gz QPGWTZXOXAUUOO-UHFFFAOYSA-N 1 3 128.175 -1.460 10 0 AAAEHO C[C@@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 306306017 345186263 /nfs/dbraw/zinc/18/62/63/345186263.db2.gz FBRIBSRTQRRMCX-WDCZJNDASA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 306306016 345186044 /nfs/dbraw/zinc/18/60/44/345186044.db2.gz FBRIBSRTQRRMCX-UOWFLXDJSA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 306306015 345186108 /nfs/dbraw/zinc/18/61/08/345186108.db2.gz FBRIBSRTQRRMCX-MROZADKFSA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 306306018 345186238 /nfs/dbraw/zinc/18/62/38/345186238.db2.gz FBRIBSRTQRRMCX-WISUUJSJSA-N 1 3 143.190 -1.451 10 0 AAAEHO CC(C)(N)C(=O)N[C@@H]1C[C@H]1[NH3+] 306326494 345203900 /nfs/dbraw/zinc/20/39/00/345203900.db2.gz PFZJWJZCPDDJRD-RFZPGFLSSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC(C)(N)C(=O)N[C@H]1C[C@H]1[NH3+] 306326496 345203959 /nfs/dbraw/zinc/20/39/59/345203959.db2.gz PFZJWJZCPDDJRD-UHNVWZDZSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC(C)(N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 306326492 345204015 /nfs/dbraw/zinc/20/40/15/345204015.db2.gz PFZJWJZCPDDJRD-CRCLSJGQSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC(C)(N)C(=O)N[C@H]1C[C@@H]1[NH3+] 306326498 345204271 /nfs/dbraw/zinc/20/42/71/345204271.db2.gz PFZJWJZCPDDJRD-WHFBIAKZSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 306345172 345218773 /nfs/dbraw/zinc/21/87/73/345218773.db2.gz DEVACUGNJURNIP-JKUQZMGJSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 306345174 345218801 /nfs/dbraw/zinc/21/88/01/345218801.db2.gz DEVACUGNJURNIP-ZLUOBGJFSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC[C@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 306345171 345218867 /nfs/dbraw/zinc/21/88/67/345218867.db2.gz DEVACUGNJURNIP-HCWXCVPCSA-N 1 3 157.217 -1.061 10 0 AAAEHO CC[C@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 306345173 345218984 /nfs/dbraw/zinc/21/89/84/345218984.db2.gz DEVACUGNJURNIP-KVQBGUIXSA-N 1 3 157.217 -1.061 10 0 AAAEHO NCC(=O)N1CCO[C@H]2C[NH2+]C[C@H]21 306345489 345219338 /nfs/dbraw/zinc/21/93/38/345219338.db2.gz DQDJEJVSKZBIAW-RQJHMYQMSA-N 1 3 185.227 -1.856 10 0 AAAEHO NCC(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 306345487 345219401 /nfs/dbraw/zinc/21/94/01/345219401.db2.gz DQDJEJVSKZBIAW-NKWVEPMBSA-N 1 3 185.227 -1.856 10 0 AAAEHO NCC(=O)N1CCO[C@H]2C[NH2+]C[C@@H]21 306345485 345219631 /nfs/dbraw/zinc/21/96/31/345219631.db2.gz DQDJEJVSKZBIAW-BQBZGAKWSA-N 1 3 185.227 -1.856 10 0 AAAEHO CN(C(=O)CN)C1C[NH2+]C1 306403674 345263788 /nfs/dbraw/zinc/26/37/88/345263788.db2.gz SFPBMQCWBVHOEM-UHFFFAOYSA-N 1 3 143.190 -1.625 10 0 AAAEHO C[C@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 306423040 345280249 /nfs/dbraw/zinc/28/02/49/345280249.db2.gz FBRIBSRTQRRMCX-VAYJURFESA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 306423039 345280312 /nfs/dbraw/zinc/28/03/12/345280312.db2.gz FBRIBSRTQRRMCX-LMVFSUKVSA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 306423042 345280396 /nfs/dbraw/zinc/28/03/96/345280396.db2.gz FBRIBSRTQRRMCX-YUPRTTJUSA-N 1 3 143.190 -1.451 10 0 AAAEHO C[C@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 306423041 345280611 /nfs/dbraw/zinc/28/06/11/345280611.db2.gz FBRIBSRTQRRMCX-VPENINKCSA-N 1 3 143.190 -1.451 10 0 AAAEHO CC[C@@H](N)C(=O)NC1C[NH2+]C1 306436377 345297126 /nfs/dbraw/zinc/29/71/26/345297126.db2.gz LMNSVIYQCOANHB-ZCFIWIBFSA-N 1 3 157.217 -1.188 10 0 AAAEHO CNCC(=O)N[C@H]1C[C@H]1[NH3+] 306461793 345321524 /nfs/dbraw/zinc/32/15/24/345321524.db2.gz JRWTZMSLAVOMPI-UHNVWZDZSA-N 1 3 143.190 -1.578 10 0 AAAEHO CNCC(=O)N[C@@H]1C[C@@H]1[NH3+] 306461790 345321534 /nfs/dbraw/zinc/32/15/34/345321534.db2.gz JRWTZMSLAVOMPI-CRCLSJGQSA-N 1 3 143.190 -1.578 10 0 AAAEHO CNCC(=O)N[C@H]1C[C@@H]1[NH3+] 306461794 345321647 /nfs/dbraw/zinc/32/16/47/345321647.db2.gz JRWTZMSLAVOMPI-WHFBIAKZSA-N 1 3 143.190 -1.578 10 0 AAAEHO CNCC(=O)N[C@@H]1C[C@H]1[NH3+] 306461791 345321657 /nfs/dbraw/zinc/32/16/57/345321657.db2.gz JRWTZMSLAVOMPI-RFZPGFLSSA-N 1 3 143.190 -1.578 10 0 AAAEHO N[C@@H]1C[C@@H]1NC(=O)[C@H]1CCC[NH2+]1 306465656 345326134 /nfs/dbraw/zinc/32/61/34/345326134.db2.gz KAISXLUDDLCFDE-QYNIQEEDSA-N 1 3 169.228 -1.046 10 0 AAAEHO N[C@@H]1C[C@H]1NC(=O)[C@@H]1CCC[NH2+]1 306465654 345326280 /nfs/dbraw/zinc/32/62/80/345326280.db2.gz KAISXLUDDLCFDE-DSYKOEDSSA-N 1 3 169.228 -1.046 10 0 AAAEHO N[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCC[NH2+]1 306465657 345326310 /nfs/dbraw/zinc/32/63/10/345326310.db2.gz KAISXLUDDLCFDE-VQVTYTSYSA-N 1 3 169.228 -1.046 10 0 AAAEHO NCC(=O)NC[C@@H]1CC[NH2+]C1 306470678 345333456 /nfs/dbraw/zinc/33/34/56/345333456.db2.gz RAGHJVHPLGPUBB-ZCFIWIBFSA-N 1 3 157.217 -1.329 10 0 AAAEHO NCC(=O)NC[C@H]1CC[NH2+]C1 306470677 345333601 /nfs/dbraw/zinc/33/36/01/345333601.db2.gz RAGHJVHPLGPUBB-LURJTMIESA-N 1 3 157.217 -1.329 10 0 AAAEHO C[C@H](N)C(=O)N(C)C1C[NH2+]C1 306477154 345342724 /nfs/dbraw/zinc/34/27/24/345342724.db2.gz KCYPILJZEPKLFK-YFKPBYRVSA-N 1 3 157.217 -1.236 10 0 AAAEHO NCC(=O)NC1C[NH2+]C1 306477583 345343940 /nfs/dbraw/zinc/34/39/40/345343940.db2.gz AVCNXNYSORJQMF-UHFFFAOYSA-N 1 3 129.163 -1.967 10 0 AAAEHO N[C@H]1C[C@H]1NC(=O)[C@H]1CCC[NH2+]1 306479504 345346671 /nfs/dbraw/zinc/34/66/71/345346671.db2.gz KAISXLUDDLCFDE-RRKCRQDMSA-N 1 3 169.228 -1.046 10 0 AAAEHO N[C@H]1C[C@@H]1NC(=O)[C@H]1CCC[NH2+]1 306479505 345346688 /nfs/dbraw/zinc/34/66/88/345346688.db2.gz KAISXLUDDLCFDE-XVMARJQXSA-N 1 3 169.228 -1.046 10 0 AAAEHO O=C(NC1C[NH2+]C1)[C@@]1(F)CCNC1 306490008 345361672 /nfs/dbraw/zinc/36/16/72/345361672.db2.gz MKQUGAGJFVCLIT-MRVPVSSYSA-N 1 3 187.218 -1.224 10 0 AAAEHO O=C(NC1C[NH2+]C1)[C@]1(F)CCNC1 306490009 345361896 /nfs/dbraw/zinc/36/18/96/345361896.db2.gz MKQUGAGJFVCLIT-QMMMGPOBSA-N 1 3 187.218 -1.224 10 0 AAAEHO C[C@@H](C[NH3+])NC(=O)CN 306513822 345384664 /nfs/dbraw/zinc/38/46/64/345384664.db2.gz SSVFPRZKWWJION-BYPYZUCNSA-N 1 3 131.179 -1.592 10 0 AAAEHO NCC(=O)N1CC[C@H](C[NH3+])C1 306515014 345385975 /nfs/dbraw/zinc/38/59/75/345385975.db2.gz VJZXISDLIKMJNP-ZCFIWIBFSA-N 1 3 157.217 -1.248 10 0 AAAEHO NCC(=O)N1CC[C@@H](C[NH3+])C1 306515013 345386026 /nfs/dbraw/zinc/38/60/26/345386026.db2.gz VJZXISDLIKMJNP-LURJTMIESA-N 1 3 157.217 -1.248 10 0 AAAEHO C[C@H](C[NH3+])NC(=O)CN 306523508 345395570 /nfs/dbraw/zinc/39/55/70/345395570.db2.gz SSVFPRZKWWJION-SCSAIBSYSA-N 1 3 131.179 -1.592 10 0 AAAEHO NC1(C(=O)N[C@@H]2C[C@H]2[NH3+])CC1 306526181 345398200 /nfs/dbraw/zinc/39/82/00/345398200.db2.gz SYXBKRUUPKLJOC-RFZPGFLSSA-N 1 3 155.201 -1.307 10 0 AAAEHO NC1(C(=O)N[C@H]2C[C@H]2[NH3+])CC1 306526182 345398203 /nfs/dbraw/zinc/39/82/03/345398203.db2.gz SYXBKRUUPKLJOC-UHNVWZDZSA-N 1 3 155.201 -1.307 10 0 AAAEHO NC1(C(=O)N[C@@H]2C[C@@H]2[NH3+])CC1 306526180 345398220 /nfs/dbraw/zinc/39/82/20/345398220.db2.gz SYXBKRUUPKLJOC-CRCLSJGQSA-N 1 3 155.201 -1.307 10 0 AAAEHO NC1(C(=O)N[C@H]2C[C@@H]2[NH3+])CC1 306526183 345398451 /nfs/dbraw/zinc/39/84/51/345398451.db2.gz SYXBKRUUPKLJOC-WHFBIAKZSA-N 1 3 155.201 -1.307 10 0 AAAEHO C[C@H](N)C(=O)NCC1C[NH2+]C1 306528158 345399321 /nfs/dbraw/zinc/39/93/21/345399321.db2.gz ZVAGXYLDARFENE-YFKPBYRVSA-N 1 3 157.217 -1.331 10 0 AAAEHO C[C@H](N)C(=O)NC[C@@H]1C[NH2+]C[C@H]1O 306552352 345428135 /nfs/dbraw/zinc/42/81/35/345428135.db2.gz GDFYRLKGIICTEG-LYFYHCNISA-N 1 3 187.243 -1.970 10 0 AAAEHO C[C@H](N)C(=O)NC[C@H]1C[NH2+]C[C@H]1O 306552353 345428245 /nfs/dbraw/zinc/42/82/45/345428245.db2.gz GDFYRLKGIICTEG-RRKCRQDMSA-N 1 3 187.243 -1.970 10 0 AAAEHO C[C@H](N)C(=O)NC[C@H]1C[NH2+]C[C@@H]1O 306552354 345428258 /nfs/dbraw/zinc/42/82/58/345428258.db2.gz GDFYRLKGIICTEG-XVMARJQXSA-N 1 3 187.243 -1.970 10 0 AAAEHO C[C@H](N)C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O 306552351 345428384 /nfs/dbraw/zinc/42/83/84/345428384.db2.gz GDFYRLKGIICTEG-ACZMJKKPSA-N 1 3 187.243 -1.970 10 0 AAAEHO NCC(=O)N[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 306556420 345431629 /nfs/dbraw/zinc/43/16/29/345431629.db2.gz IHGPVIGKVVKSBR-CNYLLVADSA-N 1 3 155.201 -1.721 10 0 AAAEHO C[C@H](N)C(=O)N1CCO[C@@H]2C[NH2+]C[C@H]21 306559783 345435604 /nfs/dbraw/zinc/43/56/04/345435604.db2.gz QKSGWDMRBFOZAH-XLPZGREQSA-N 1 3 199.254 -1.467 10 0 AAAEHO CN(C)C1CN(C[C@@H]2C[C@@H](O)C[NH2+]2)C1 306565314 345441620 /nfs/dbraw/zinc/44/16/20/345441620.db2.gz RHRGNWVDABSISG-WCBMZHEXSA-N 1 3 199.298 -1.045 10 0 AAAEHO CN(C)C1CN(C[C@H]2C[C@@H](O)C[NH2+]2)C1 306565312 345441771 /nfs/dbraw/zinc/44/17/71/345441771.db2.gz RHRGNWVDABSISG-PSASIEDQSA-N 1 3 199.298 -1.045 10 0 AAAEHO CN(C)C1CN(C[C@H]2C[C@H](O)C[NH2+]2)C1 306565313 345441819 /nfs/dbraw/zinc/44/18/19/345441819.db2.gz RHRGNWVDABSISG-SCZZXKLOSA-N 1 3 199.298 -1.045 10 0 AAAEHO CN(C)C1CN(C[C@@H]2C[C@H](O)C[NH2+]2)C1 306565315 345441917 /nfs/dbraw/zinc/44/19/17/345441917.db2.gz RHRGNWVDABSISG-WPRPVWTQSA-N 1 3 199.298 -1.045 10 0 AAAEHO NCC(C[NH3+])n1cnnc1 306566307 345443034 /nfs/dbraw/zinc/44/30/34/345443034.db2.gz SIPJKPJYFAESKV-UHFFFAOYSA-N 1 3 141.178 -1.263 10 0 AAAEHO C[C@H](N)C(=O)N1CCO[C@H]2C[NH2+]C[C@H]21 306605795 345481142 /nfs/dbraw/zinc/48/11/42/345481142.db2.gz QKSGWDMRBFOZAH-RNJXMRFFSA-N 1 3 199.254 -1.467 10 0 AAAEHO NC(=[NH2+])NC(=[NH2+])NCc1cnn[n-]1 306626528 345498096 /nfs/dbraw/zinc/49/80/96/345498096.db2.gz YXRNRWQIFHRZSV-UHFFFAOYSA-N 1 3 182.191 -1.688 10 0 AAAEHO C[C@H](N)C(=O)N1CCO[C@H]2C[NH2+]C[C@@H]21 306674473 345536101 /nfs/dbraw/zinc/53/61/01/345536101.db2.gz QKSGWDMRBFOZAH-FXQIFTODSA-N 1 3 199.254 -1.467 10 0 AAAEHO C[C@H](N)C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 306674472 345536142 /nfs/dbraw/zinc/53/61/42/345536142.db2.gz QKSGWDMRBFOZAH-BIIVOSGPSA-N 1 3 199.254 -1.467 10 0 AAAEHO C[C@@H]1[C@H]([NH3+])CCN1C(=O)CN 306702402 345556941 /nfs/dbraw/zinc/55/69/41/345556941.db2.gz AFWJSGFOZKRJFU-PHDIDXHHSA-N 1 3 157.217 -1.107 10 0 AAAEHO C[C@H]1[C@H]([NH3+])CCN1C(=O)CN 306702400 345556945 /nfs/dbraw/zinc/55/69/45/345556945.db2.gz AFWJSGFOZKRJFU-NTSWFWBYSA-N 1 3 157.217 -1.107 10 0 AAAEHO C[C@@H]1[C@@H]([NH3+])CCN1C(=O)CN 306702405 345557089 /nfs/dbraw/zinc/55/70/89/345557089.db2.gz AFWJSGFOZKRJFU-RITPCOANSA-N 1 3 157.217 -1.107 10 0 AAAEHO C[C@H]1[C@@H]([NH3+])CCN1C(=O)CN 306702407 345557136 /nfs/dbraw/zinc/55/71/36/345557136.db2.gz AFWJSGFOZKRJFU-WDSKDSINSA-N 1 3 157.217 -1.107 10 0 AAAEHO [NH3+][C@@H]1C[C@@H]1NC(=O)[C@]1(F)CCNC1 306706170 345559342 /nfs/dbraw/zinc/55/93/42/345559342.db2.gz ISKQRMWHLGHBKQ-CHKWXVPMSA-N 1 3 187.218 -1.096 10 0 AAAEHO [NH3+][C@@H]1C[C@@H]1NC(=O)[C@@]1(F)CCNC1 306706171 345559419 /nfs/dbraw/zinc/55/94/19/345559419.db2.gz ISKQRMWHLGHBKQ-GKROBHDKSA-N 1 3 187.218 -1.096 10 0 AAAEHO [NH3+][C@@H]1C[C@H]1NC(=O)[C@@]1(F)CCNC1 306706169 345559477 /nfs/dbraw/zinc/55/94/77/345559477.db2.gz ISKQRMWHLGHBKQ-ATRFCDNQSA-N 1 3 187.218 -1.096 10 0 AAAEHO [NH3+][C@@H]1C[C@H]1NC(=O)[C@]1(F)CCNC1 306706172 345559583 /nfs/dbraw/zinc/55/95/83/345559583.db2.gz ISKQRMWHLGHBKQ-JKMUOGBPSA-N 1 3 187.218 -1.096 10 0 AAAEHO C[C@@H](N)C(=O)N1CCO[C@H]2C[NH2+]C[C@H]21 306706718 345560173 /nfs/dbraw/zinc/56/01/73/345560173.db2.gz QKSGWDMRBFOZAH-PRJMDXOYSA-N 1 3 199.254 -1.467 10 0 AAAEHO CNCC(=O)N[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 306730213 345579274 /nfs/dbraw/zinc/57/92/74/345579274.db2.gz PHILZYCBVALQBF-UQWHLADISA-N 1 3 169.228 -1.460 10 0 AAAEHO C[C@H](N)C(=O)N[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 306732120 345580554 /nfs/dbraw/zinc/58/05/54/345580554.db2.gz GXUHBUJGSGDAAL-YTLHQDLWSA-N 1 3 169.228 -1.332 10 0 AAAEHO CC1(NC2=[NH+]CCN2)CNC1 306773326 345605582 /nfs/dbraw/zinc/60/55/82/345605582.db2.gz AFYZLYPZTLAXDT-UHFFFAOYSA-N 1 3 154.217 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