smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOCCNCC[N+](=O)[O-] 899875021 582564687 /nfs/dbraw/zinc/56/46/87/582564687.db2.gz CAYJKUQVYJCLMH-UHFFFAOYSA-N 0 1 192.215 -0.484 20 5 ABBDMN CN(C)C(=O)CCNCC[N+](=O)[O-] 905050102 582641127 /nfs/dbraw/zinc/64/11/27/582641127.db2.gz NFFVKVFIAKUNSW-UHFFFAOYSA-N 0 1 189.215 -0.669 20 5 ABBDMN CN1C[C@H](NCC[N+](=O)[O-])CC1=O 905088795 582642208 /nfs/dbraw/zinc/64/22/08/582642208.db2.gz KXATVXREKKYRLG-ZCFIWIBFSA-N 0 1 187.199 -0.917 20 5 ABBDMN CN1C[C@@H](NCC[N+](=O)[O-])CC1=O 905088793 582642423 /nfs/dbraw/zinc/64/24/23/582642423.db2.gz KXATVXREKKYRLG-LURJTMIESA-N 0 1 187.199 -0.917 20 5 ABBDMN CC[S@@](=O)CCNCC[N+](=O)[O-] 905107445 582643064 /nfs/dbraw/zinc/64/30/64/582643064.db2.gz YZCFCLBLQBSJAC-GFCCVEGCSA-N 0 1 194.256 -0.379 20 5 ABBDMN CC[S@](=O)CCNCC[N+](=O)[O-] 905107446 582643086 /nfs/dbraw/zinc/64/30/86/582643086.db2.gz YZCFCLBLQBSJAC-LBPRGKRZSA-N 0 1 194.256 -0.379 20 5 ABBDMN O=[N+]([O-])CCN[C@@H]1CCOC1 905180392 582643739 /nfs/dbraw/zinc/64/37/39/582643739.db2.gz PSRGJGZFBUUIEH-ZCFIWIBFSA-N 0 1 160.173 -0.358 20 5 ABBDMN O=[N+]([O-])CCN[C@H]1CCOC1 905180391 582644035 /nfs/dbraw/zinc/64/40/35/582644035.db2.gz PSRGJGZFBUUIEH-LURJTMIESA-N 0 1 160.173 -0.358 20 5 ABBDMN O=[N+]([O-])CCNCCc1cnccn1 905204165 582645505 /nfs/dbraw/zinc/64/55/05/582645505.db2.gz YERWDQFKXIPJEH-UHFFFAOYSA-N 0 1 196.210 -0.115 20 5 ABBDMN COCC(COC)NCC[N+](=O)[O-] 905278126 582646983 /nfs/dbraw/zinc/64/69/83/582646983.db2.gz FXYWEMPHBGDKRU-UHFFFAOYSA-N 0 1 192.215 -0.486 20 5 ABBDMN COC(=O)NCCNCC[N+](=O)[O-] 905277951 582647157 /nfs/dbraw/zinc/64/71/57/582647157.db2.gz ANKIPSUDJSCBPH-UHFFFAOYSA-N 0 1 191.187 -0.791 20 5 ABBDMN COC[C@@H](CCO)NCC[N+](=O)[O-] 905353440 582647579 /nfs/dbraw/zinc/64/75/79/582647579.db2.gz IEFBUIRUPNLWME-SSDOTTSWSA-N 0 1 192.215 -0.750 20 5 ABBDMN O=[N+]([O-])CCNCCOCCF 905381407 582647756 /nfs/dbraw/zinc/64/77/56/582647756.db2.gz KUIIEOBUJPYFFW-UHFFFAOYSA-N 0 1 180.179 -0.161 20 5 ABBDMN O=[N+]([O-])CCN[C@@H]1C=C[C@H](CO)C1 905359571 582647970 /nfs/dbraw/zinc/64/79/70/582647970.db2.gz UQPCOMAFZRDRNW-JGVFFNPUSA-N 0 1 186.211 -0.210 20 5 ABBDMN COC[C@H](CCO)NCC[N+](=O)[O-] 905353471 582648218 /nfs/dbraw/zinc/64/82/18/582648218.db2.gz IEFBUIRUPNLWME-ZETCQYMHSA-N 0 1 192.215 -0.750 20 5 ABBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCCCN1 854429749 583237148 /nfs/dbraw/zinc/23/71/48/583237148.db2.gz KHFAXCHJGPNCNU-RNFRBKRXSA-N 0 1 199.210 -0.221 20 5 ABBDMN C[C@H](O)CN(C)CC[N+](=O)[O-] 929707124 698180383 /nfs/dbraw/zinc/18/03/83/698180383.db2.gz UJNILAJLBHJVPA-LURJTMIESA-N 0 1 162.189 -0.424 20 5 ABBDMN C[C@@H](O)CN(C)CC[N+](=O)[O-] 929707135 698180411 /nfs/dbraw/zinc/18/04/11/698180411.db2.gz UJNILAJLBHJVPA-ZCFIWIBFSA-N 0 1 162.189 -0.424 20 5 ABBDMN COC(=O)[C@@H]1CC1[N+](=O)[O-] 32627888 168111894 /nfs/dbraw/zinc/11/18/94/168111894.db2.gz IUWIUHGJPLTNRP-DMTCNVIQSA-N 0 1 145.114 -0.175 20 5 ABBDMN COC(=O)[C@H]1CC1[N+](=O)[O-] 32627891 168122191 /nfs/dbraw/zinc/12/21/91/168122191.db2.gz IUWIUHGJPLTNRP-IMJSIDKUSA-N 0 1 145.114 -0.175 20 5 ABBDMN COC(=O)[C@H]1CC1[N+](=O)[O-] 32627896 168122282 /nfs/dbraw/zinc/12/22/82/168122282.db2.gz IUWIUHGJPLTNRP-IUYQGCFVSA-N 0 1 145.114 -0.175 20 5 ABBDMN C[N+](C)(C)C[C@H](O)C[P@](=O)([O-])O 12506548 343031829 /nfs/dbraw/zinc/03/18/29/343031829.db2.gz CFKIUJQHVVMWGR-LURJTMIESA-O 0 1 198.179 -0.769 20 5 biogenic ABBDMN CNC(=O)[C@@H]1CC1[N+](=O)[O-] 306199344 345088006 /nfs/dbraw/zinc/08/80/06/345088006.db2.gz ZUVNBCHOTLNXMK-QWWZWVQMSA-N 0 1 144.130 -0.602 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@H](O)C1 306432847 345291867 /nfs/dbraw/zinc/29/18/67/345291867.db2.gz UYKYVORIMWCXMM-ZETCQYMHSA-N 0 1 174.200 -0.280 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@@H](O)C1 306432846 345292046 /nfs/dbraw/zinc/29/20/46/345292046.db2.gz UYKYVORIMWCXMM-SSDOTTSWSA-N 0 1 174.200 -0.280 20 5 ABBDMN CON(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 379328352 346498717 /nfs/dbraw/zinc/49/87/17/346498717.db2.gz OYAJMRKEACIZHO-RFZPGFLSSA-N 0 1 174.156 -0.329 20 5 ABBDMN O=[N+]([O-])c1cnn(Cc2cn[nH]n2)c1 588310082 346766712 /nfs/dbraw/zinc/76/67/12/346766712.db2.gz DKYOTGPDOMZTCF-UHFFFAOYSA-N 0 1 194.154 -0.042 20 5 ABBDMN C[N+](C)(C)C[C@@H](O)C[P@](=O)([O-])O 106758292 351716841 /nfs/dbraw/zinc/71/68/41/351716841.db2.gz CFKIUJQHVVMWGR-ZCFIWIBFSA-O 0 1 198.179 -0.769 20 5 biogenic ABBDMN CCN1CCN(CC[N+](=O)[O-])CC1 308368277 573366719 /nfs/dbraw/zinc/36/67/19/573366719.db2.gz OYXKJFNYELYWNO-UHFFFAOYSA-N 0 1 187.243 -0.099 20 5 ABBDMN CONC(=O)c1n[nH]cc1[N+](=O)[O-] 307655592 629799329 /nfs/dbraw/zinc/79/93/29/629799329.db2.gz XGQUSHZQBLJQLZ-UHFFFAOYSA-N 0 1 186.127 -0.391 20 5 ABBDMN O=[N+]([O-])CCN1CC[C@H](O)C1 307620849 630079208 /nfs/dbraw/zinc/07/92/08/630079208.db2.gz OKDLIPFKAKHHKP-LURJTMIESA-N 0 1 160.173 -0.670 20 5 ABBDMN O=C1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 908465375 630769789 /nfs/dbraw/zinc/76/97/89/630769789.db2.gz JPCFNRCJEUXHAM-RNFRBKRXSA-N 0 1 198.178 -0.501 20 5 ABBDMN CCCN(CCO)CC[N+](=O)[O-] 929273081 631090024 /nfs/dbraw/zinc/09/00/24/631090024.db2.gz MCAGNSJVFYUKPR-UHFFFAOYSA-N 0 1 176.216 -0.033 20 5 ABBDMN O=[N+]([O-])CCN(CCO)CC1CC1 929343519 631091683 /nfs/dbraw/zinc/09/16/83/631091683.db2.gz LZJVDNKKOHKBSD-UHFFFAOYSA-N 0 1 188.227 -0.033 20 5 ABBDMN CCN(CCCO)CC[N+](=O)[O-] 929752816 631099038 /nfs/dbraw/zinc/09/90/38/631099038.db2.gz QPYIDXUYUDZBOQ-UHFFFAOYSA-N 0 1 176.216 -0.033 20 5 ABBDMN CN(CC[N+](=O)[O-])C[C@H](O)C1CC1 929805049 631101189 /nfs/dbraw/zinc/10/11/89/631101189.db2.gz AOKKDPZYPUMNMA-QMMMGPOBSA-N 0 1 188.227 -0.034 20 5 ABBDMN CN(CC[N+](=O)[O-])C[C@@H](O)C1CC1 929805047 631101485 /nfs/dbraw/zinc/10/14/85/631101485.db2.gz AOKKDPZYPUMNMA-MRVPVSSYSA-N 0 1 188.227 -0.034 20 5 ABBDMN C[C@H]1CN(CC[N+](=O)[O-])C[C@H]1O 930161407 631106591 /nfs/dbraw/zinc/10/65/91/631106591.db2.gz JIVTXAOPOFCBKA-NKWVEPMBSA-N 0 1 174.200 -0.424 20 5 ABBDMN C[C@H]1C[C@H](O)CN1CC[N+](=O)[O-] 930127533 631106846 /nfs/dbraw/zinc/10/68/46/631106846.db2.gz WTLZJZSUBBKASU-BQBZGAKWSA-N 0 1 174.200 -0.282 20 5 ABBDMN C[C@H]1C[C@@H](O)CN1CC[N+](=O)[O-] 930127534 631107005 /nfs/dbraw/zinc/10/70/05/631107005.db2.gz WTLZJZSUBBKASU-NKWVEPMBSA-N 0 1 174.200 -0.282 20 5 ABBDMN C[C@@H]1CN(CC[N+](=O)[O-])C[C@@H]1O 930161410 631107428 /nfs/dbraw/zinc/10/74/28/631107428.db2.gz JIVTXAOPOFCBKA-RQJHMYQMSA-N 0 1 174.200 -0.424 20 5 ABBDMN C[C@@H]1CN(CC[N+](=O)[O-])C[C@H]1O 930161409 631107523 /nfs/dbraw/zinc/10/75/23/631107523.db2.gz JIVTXAOPOFCBKA-RNFRBKRXSA-N 0 1 174.200 -0.424 20 5 ABBDMN C[C@@H]1C[C@@H](O)CN1CC[N+](=O)[O-] 930127535 631107900 /nfs/dbraw/zinc/10/79/00/631107900.db2.gz WTLZJZSUBBKASU-RNFRBKRXSA-N 0 1 174.200 -0.282 20 5 ABBDMN C[C@H]1CN(CC[N+](=O)[O-])C[C@@H]1O 930161406 631108175 /nfs/dbraw/zinc/10/81/75/631108175.db2.gz JIVTXAOPOFCBKA-BQBZGAKWSA-N 0 1 174.200 -0.424 20 5 ABBDMN C[C@@H]1C[C@H](O)CN1CC[N+](=O)[O-] 930127536 631108350 /nfs/dbraw/zinc/10/83/50/631108350.db2.gz WTLZJZSUBBKASU-RQJHMYQMSA-N 0 1 174.200 -0.282 20 5 ABBDMN CC1(C)CN(CC[N+](=O)[O-])C[C@H]1O 930268217 631109062 /nfs/dbraw/zinc/10/90/62/631109062.db2.gz NMRZRWKSVXVRSY-SSDOTTSWSA-N 0 1 188.227 -0.034 20 5 ABBDMN CC1(C)CN(CC[N+](=O)[O-])C[C@@H]1O 930268218 631110346 /nfs/dbraw/zinc/11/03/46/631110346.db2.gz NMRZRWKSVXVRSY-ZETCQYMHSA-N 0 1 188.227 -0.034 20 5 ABBDMN CN(CCC(N)=O)CC[N+](=O)[O-] 930470651 631111191 /nfs/dbraw/zinc/11/11/91/631111191.db2.gz IKMHLMMDELLLLU-UHFFFAOYSA-N 0 1 175.188 -0.930 20 5 ABBDMN CN(CCCO)CC[N+](=O)[O-] 930327917 631112521 /nfs/dbraw/zinc/11/25/21/631112521.db2.gz XIDKUZWZFHVONR-UHFFFAOYSA-N 0 1 162.189 -0.423 20 5 ABBDMN C[C@H](CCO)N(C)CC[N+](=O)[O-] 930863934 631115533 /nfs/dbraw/zinc/11/55/33/631115533.db2.gz TVNNPYNOROFBBF-SSDOTTSWSA-N 0 1 176.216 -0.034 20 5 ABBDMN C[C@@H](CCO)N(C)CC[N+](=O)[O-] 930863935 631116568 /nfs/dbraw/zinc/11/65/68/631116568.db2.gz TVNNPYNOROFBBF-ZETCQYMHSA-N 0 1 176.216 -0.034 20 5 ABBDMN COC[C@@](C)(CO)NCC[N+](=O)[O-] 931383717 631122771 /nfs/dbraw/zinc/12/27/71/631122771.db2.gz OLXVOVOYVBMLAW-SSDOTTSWSA-N 0 1 192.215 -0.750 20 5 ABBDMN C[N@@H+](CC[N+](=O)[O-])C[C@H]1C[C@@H](O)C1 931266980 631121785 /nfs/dbraw/zinc/12/17/85/631121785.db2.gz DTOVYIHAFPDSCO-OCAPTIKFSA-N 0 1 188.227 -0.034 20 5 ABBDMN CN(CC[N+](=O)[O-])C[C@H]1C[C@@H](O)C1 931266980 631121789 /nfs/dbraw/zinc/12/17/89/631121789.db2.gz DTOVYIHAFPDSCO-OCAPTIKFSA-N 0 1 188.227 -0.034 20 5 ABBDMN COC[C@](C)(CO)NCC[N+](=O)[O-] 931383718 631122341 /nfs/dbraw/zinc/12/23/41/631122341.db2.gz OLXVOVOYVBMLAW-ZETCQYMHSA-N 0 1 192.215 -0.750 20 5 ABBDMN CN(CC[N+](=O)[O-])Cc1nnc[nH]1 1119799419 1224366792 /nfs/dbraw/zinc/36/67/92/1224366792.db2.gz OXJMUUDOSLRQBO-UHFFFAOYSA-N 0 1 185.187 -0.487 20 5 ABBDMN O=C([O-])[C@H]1CCC[N@@H+]1CC[N+](=O)[O-] 1595201207 952311011 /nfs/dbraw/zinc/31/10/11/952311011.db2.gz QEBKWGYVQJGGHG-ZCFIWIBFSA-N 0 1 188.183 -0.188 20 5 ABBDMN O=C([O-])[C@H]1CCC[N@H+]1CC[N+](=O)[O-] 1595201207 952311019 /nfs/dbraw/zinc/31/10/19/952311019.db2.gz QEBKWGYVQJGGHG-ZCFIWIBFSA-N 0 1 188.183 -0.188 20 5 ABBDMN C[C@H](C[N@@H+](C)CC[N+](=O)[O-])C(=O)[O-] 1589033683 955539004 /nfs/dbraw/zinc/53/90/04/955539004.db2.gz AOIYNHGJHXUXLV-ZCFIWIBFSA-N 0 1 190.199 -0.084 20 5 ABBDMN C[C@@H](C[N@@H+](C)CC[N+](=O)[O-])C(=O)[O-] 1589033681 955539031 /nfs/dbraw/zinc/53/90/31/955539031.db2.gz AOIYNHGJHXUXLV-LURJTMIESA-N 0 1 190.199 -0.084 20 5 ABBDMN CCN(CCO)CC[N+](=O)[O-] 307873788 673943292 /nfs/dbraw/zinc/94/32/92/673943292.db2.gz MVMSJYGIJKUJHN-UHFFFAOYSA-N 0 1 162.189 -0.423 20 5 ABBDMN COCCOC(=O)[C@@H]1CC1[N+](=O)[O-] 308425878 673944957 /nfs/dbraw/zinc/94/49/57/673944957.db2.gz RCWBRNNBANIDDD-PHDIDXHHSA-N 0 1 189.167 -0.159 20 5 ABBDMN C[C@@H]1C[C@H](O)CN(CC[N+](=O)[O-])C1 930670483 673945585 /nfs/dbraw/zinc/94/55/85/673945585.db2.gz IWUQONGBVUJERA-SFYZADRCSA-N 0 1 188.227 -0.034 20 5 ABBDMN CCN(CC[N+](=O)[O-])[C@@H](C)CO 930583479 674053477 /nfs/dbraw/zinc/05/34/77/674053477.db2.gz QHGURTUCXCHZBZ-ZETCQYMHSA-N 0 1 176.216 -0.034 20 5 ABBDMN CCN(CC[N+](=O)[O-])[C@H](C)CO 930538789 674053859 /nfs/dbraw/zinc/05/38/59/674053859.db2.gz QHGURTUCXCHZBZ-SSDOTTSWSA-N 0 1 176.216 -0.034 20 5 ABBDMN O=C(CCCc1cnn[nH]1)NO 393354281 1169643646 /nfs/dbraw/zinc/64/36/46/1169643646.db2.gz HZDGUFMQTSNISM-UHFFFAOYSA-N 0 1 170.172 -0.367 20 5 ABBDMN O=C(CCCc1c[nH]nn1)NO 393354281 1169643642 /nfs/dbraw/zinc/64/36/42/1169643642.db2.gz HZDGUFMQTSNISM-UHFFFAOYSA-N 0 1 170.172 -0.367 20 5 ABBDMN O=[N+]([O-])CCN[C@@H](CO)CC(F)F 1262490281 1170131353 /nfs/dbraw/zinc/13/13/53/1170131353.db2.gz SLZNMGCGQPVHKD-RXMQYKEDSA-N 0 1 198.169 -0.131 20 5 ABBDMN O=[N+]([O-])CCN[C@H](CO)CC(F)F 1262490282 1170131474 /nfs/dbraw/zinc/13/14/74/1170131474.db2.gz SLZNMGCGQPVHKD-YFKPBYRVSA-N 0 1 198.169 -0.131 20 5 ABBDMN O=[N+]([O-])c1ncn(Cc2cn[nH]n2)n1 1324706402 1170226902 /nfs/dbraw/zinc/22/69/02/1170226902.db2.gz KRJYCIFVDZOJDL-UHFFFAOYSA-N 0 1 195.142 -0.647 20 5 ABBDMN CC[C@H]1CN(CC[N+](=O)[O-])C[C@H]1O 1333872744 1170334715 /nfs/dbraw/zinc/33/47/15/1170334715.db2.gz CQBCCJGOPNECFI-JGVFFNPUSA-N 0 1 188.227 -0.034 20 5 ABBDMN CC[C@@H]1CN(CC[N+](=O)[O-])C[C@H]1O 1333872742 1170335060 /nfs/dbraw/zinc/33/50/60/1170335060.db2.gz CQBCCJGOPNECFI-HTQZYQBOSA-N 0 1 188.227 -0.034 20 5 ABBDMN CC[C@H]1CN(CC[N+](=O)[O-])C[C@@H]1O 1333872747 1170335100 /nfs/dbraw/zinc/33/51/00/1170335100.db2.gz CQBCCJGOPNECFI-YUMQZZPRSA-N 0 1 188.227 -0.034 20 5 ABBDMN CC[C@@H]1CN(CC[N+](=O)[O-])C[C@@H]1O 1333872745 1170335295 /nfs/dbraw/zinc/33/52/95/1170335295.db2.gz CQBCCJGOPNECFI-SFYZADRCSA-N 0 1 188.227 -0.034 20 5 ABBDMN C[C@H]1CN(CC[N+](=O)[O-])CC[C@@H]1O 1334808093 1170343405 /nfs/dbraw/zinc/34/34/05/1170343405.db2.gz IZQOJEBINRUBRG-YUMQZZPRSA-N 0 1 188.227 -0.034 20 5 ABBDMN O=[N+]([O-])CCN[C@@H]1COCC[C@H]1O 1334796245 1170343611 /nfs/dbraw/zinc/34/36/11/1170343611.db2.gz KVKFBJQKWWUKJS-RNFRBKRXSA-N 0 1 190.199 -0.998 20 5 ABBDMN C[C@@H]1CN(CC[N+](=O)[O-])CC[C@H]1O 1334808080 1170343670 /nfs/dbraw/zinc/34/36/70/1170343670.db2.gz IZQOJEBINRUBRG-HTQZYQBOSA-N 0 1 188.227 -0.034 20 5 ABBDMN C[C@@H]1CN(CC[N+](=O)[O-])CC[C@@H]1O 1334808092 1170343869 /nfs/dbraw/zinc/34/38/69/1170343869.db2.gz IZQOJEBINRUBRG-SFYZADRCSA-N 0 1 188.227 -0.034 20 5 ABBDMN C[C@H]1CN(CC[N+](=O)[O-])CC[C@H]1O 1334808091 1170344796 /nfs/dbraw/zinc/34/47/96/1170344796.db2.gz IZQOJEBINRUBRG-JGVFFNPUSA-N 0 1 188.227 -0.034 20 5 ABBDMN O=[N+]([O-])CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 1334921442 1170348098 /nfs/dbraw/zinc/34/80/98/1170348098.db2.gz BVZBYIUVTBFARE-JIGDXULJSA-N 0 1 186.211 -0.567 20 5 ABBDMN O=[N+]([O-])CCN1CCc2n[nH]nc2C1 1335910448 1170363433 /nfs/dbraw/zinc/36/34/33/1170363433.db2.gz ATHKIRFEVAIKSH-UHFFFAOYSA-N 0 1 197.198 -0.561 20 5 ABBDMN C[C@@H](C[S@@](C)=O)NCC[N+](=O)[O-] 1336303229 1170368973 /nfs/dbraw/zinc/36/89/73/1170368973.db2.gz GQKOEIKZGBZCEK-PWCHPLFNSA-N 0 1 194.256 -0.380 20 5 ABBDMN C[C@H](C[S@@](C)=O)NCC[N+](=O)[O-] 1336303232 1170369226 /nfs/dbraw/zinc/36/92/26/1170369226.db2.gz GQKOEIKZGBZCEK-SREIQFSDSA-N 0 1 194.256 -0.380 20 5 ABBDMN C[C@H](C[S@](C)=O)NCC[N+](=O)[O-] 1336303228 1170369512 /nfs/dbraw/zinc/36/95/12/1170369512.db2.gz GQKOEIKZGBZCEK-INWYIAFRSA-N 0 1 194.256 -0.380 20 5 ABBDMN C[C@@H](C[S@](C)=O)NCC[N+](=O)[O-] 1336303231 1170370139 /nfs/dbraw/zinc/37/01/39/1170370139.db2.gz GQKOEIKZGBZCEK-QTTZVWFDSA-N 0 1 194.256 -0.380 20 5 ABBDMN O=[N+]([O-])CCNC/C=C/CO 1346236541 1170478600 /nfs/dbraw/zinc/47/86/00/1170478600.db2.gz IOWQOYPWXQAKPD-OWOJBTEDSA-N 0 1 160.173 -0.599 20 5 ABBDMN O=[N+]([O-])CCNC/C=C\CO 1346236555 1170478648 /nfs/dbraw/zinc/47/86/48/1170478648.db2.gz IOWQOYPWXQAKPD-UPHRSURJSA-N 0 1 160.173 -0.599 20 5 ABBDMN CC(C)[C@@H](NCC[N+](=O)[O-])C(N)=O 1346212617 1170479052 /nfs/dbraw/zinc/47/90/52/1170479052.db2.gz BHRPEWXHNDIUKO-ZCFIWIBFSA-N 0 1 189.215 -0.637 20 5 ABBDMN C[S@](=O)CCNCC[N+](=O)[O-] 1352805427 1170531353 /nfs/dbraw/zinc/53/13/53/1170531353.db2.gz ZTPHFZQKMSJEFL-NSHDSACASA-N 0 1 180.229 -0.769 20 5 ABBDMN C[S@@](=O)CCNCC[N+](=O)[O-] 1352805422 1170532964 /nfs/dbraw/zinc/53/29/64/1170532964.db2.gz ZTPHFZQKMSJEFL-LLVKDONJSA-N 0 1 180.229 -0.769 20 5 ABBDMN Cn1cnnc1CCNCC[N+](=O)[O-] 1353287196 1170536684 /nfs/dbraw/zinc/53/66/84/1170536684.db2.gz JYKRJKAPNGEIIN-UHFFFAOYSA-N 0 1 199.214 -0.776 20 5 ABBDMN C=CC(=O)NCCNCC[N+](=O)[O-] 1353288401 1170537510 /nfs/dbraw/zinc/53/75/10/1170537510.db2.gz XXSSUCKSRCDAPH-UHFFFAOYSA-N 0 1 187.199 -0.845 20 5 ABBDMN CC(C)[C@H](NCC[N+](=O)[O-])C(N)=O 1356568239 1170558353 /nfs/dbraw/zinc/55/83/53/1170558353.db2.gz BHRPEWXHNDIUKO-LURJTMIESA-N 0 1 189.215 -0.637 20 5 ABBDMN NCC(=O)Nc1cc([N+](=O)[O-])n[nH]1 1580213669 1170748856 /nfs/dbraw/zinc/74/88/56/1170748856.db2.gz MPGQSBVJATWAAK-UHFFFAOYSA-N 0 1 185.143 -0.785 20 5 ABBDMN O=C([O-])[C@@H]1CC[N@@H+](CC[N+](=O)[O-])C1 1601825907 1170777685 /nfs/dbraw/zinc/77/76/85/1170777685.db2.gz VTXVPTLLZRGYFR-ZCFIWIBFSA-N 0 1 188.183 -0.330 20 5 ABBDMN O=C([O-])[C@H]1CC[N@@H+](CC[N+](=O)[O-])C1 1601825906 1170778238 /nfs/dbraw/zinc/77/82/38/1170778238.db2.gz VTXVPTLLZRGYFR-LURJTMIESA-N 0 1 188.183 -0.330 20 5 ABBDMN O=C([O-])[C@@H](F)C[NH2+]CC[N+](=O)[O-] 1602169739 1170779321 /nfs/dbraw/zinc/77/93/21/1170779321.db2.gz LLUZFVGLDLOIKS-BYPYZUCNSA-N 0 1 180.135 -0.725 20 5 ABBDMN O=C([O-])[C@@H]1CCC[N@@H+]1CC[N+](=O)[O-] 1602174048 1170779879 /nfs/dbraw/zinc/77/98/79/1170779879.db2.gz QEBKWGYVQJGGHG-LURJTMIESA-N 0 1 188.183 -0.188 20 5 ABBDMN O=C([O-])[C@@H]1CCC[N@H+]1CC[N+](=O)[O-] 1602174048 1170779888 /nfs/dbraw/zinc/77/98/88/1170779888.db2.gz QEBKWGYVQJGGHG-LURJTMIESA-N 0 1 188.183 -0.188 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@@H]1CO 308081521 572635598 /nfs/dbraw/zinc/63/55/98/572635598.db2.gz JJJBWCDUAUKSFW-SSDOTTSWSA-N 0 1 174.200 -0.280 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@H]1CO 308081522 572635836 /nfs/dbraw/zinc/63/58/36/572635836.db2.gz JJJBWCDUAUKSFW-ZETCQYMHSA-N 0 1 174.200 -0.280 20 5 ABBDMN O=[N+]([O-])CCN1CC[C@H](CO)C1 308095249 572707672 /nfs/dbraw/zinc/70/76/72/572707672.db2.gz XMYDCEDZOVXVJJ-ZETCQYMHSA-N 0 1 174.200 -0.423 20 5 ABBDMN O=[N+]([O-])CCN1CC[C@@H](CO)C1 308095248 572708847 /nfs/dbraw/zinc/70/88/47/572708847.db2.gz XMYDCEDZOVXVJJ-SSDOTTSWSA-N 0 1 174.200 -0.423 20 5 ABBDMN C[C@H](O)CCN(C)CC[N+](=O)[O-] 307958894 572846320 /nfs/dbraw/zinc/84/63/20/572846320.db2.gz UKVBETVKNKELEI-ZETCQYMHSA-N 0 1 176.216 -0.034 20 5 ABBDMN C[C@@H](O)CCN(C)CC[N+](=O)[O-] 307958893 572846201 /nfs/dbraw/zinc/84/62/01/572846201.db2.gz UKVBETVKNKELEI-SSDOTTSWSA-N 0 1 176.216 -0.034 20 5 ABBDMN O=[N+]([O-])CCN1CCC(CO)CC1 308397636 573494751 /nfs/dbraw/zinc/49/47/51/573494751.db2.gz FYPKCTMLYZZYPG-UHFFFAOYSA-N 0 1 188.227 -0.033 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@@H](CO)C1 308396328 573510944 /nfs/dbraw/zinc/51/09/44/573510944.db2.gz DSWFZUYNJSZISK-MRVPVSSYSA-N 0 1 188.227 -0.033 20 5 ABBDMN O=[N+]([O-])CCN1CCC[C@H](CO)C1 308396330 573511235 /nfs/dbraw/zinc/51/12/35/573511235.db2.gz DSWFZUYNJSZISK-QMMMGPOBSA-N 0 1 188.227 -0.033 20 5 ABBDMN