smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC[N+](=O)[O-])CC(C)(C)O 308213166 573006032 /nfs/dbraw/zinc/00/60/32/573006032.db2.gz HNKRMIPTMDWSCV-UHFFFAOYSA-N 0 3 190.243 0.356 20 5 ACBDHN O=[N+]([O-])CCN1CCC[C@@H]1CCO 1119744506 757802663 /nfs/dbraw/zinc/80/26/63/757802663.db2.gz DANCZWINMPJQGW-MRVPVSSYSA-N 0 3 188.227 0.110 20 5 ACBDHN O=[N+]([O-])CCN1CCC[C@H]1CCO 1119744507 757803502 /nfs/dbraw/zinc/80/35/02/757803502.db2.gz DANCZWINMPJQGW-QMMMGPOBSA-N 0 3 188.227 0.110 20 5 ACBDHN CC[C@@](C)(O)CNCC[N+](=O)[O-] 1120574904 757811362 /nfs/dbraw/zinc/81/13/62/757811362.db2.gz SHKFDRMTEIXXTM-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN CC[C@](C)(O)CNCC[N+](=O)[O-] 1120574905 757812412 /nfs/dbraw/zinc/81/24/12/757812412.db2.gz SHKFDRMTEIXXTM-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1C=CCC1 1120583804 757813345 /nfs/dbraw/zinc/81/33/45/757813345.db2.gz WLVMYVYGYGGKAO-SSDOTTSWSA-N 0 3 156.185 0.571 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1C=CCC1 1120583805 757814236 /nfs/dbraw/zinc/81/42/36/757814236.db2.gz WLVMYVYGYGGKAO-ZETCQYMHSA-N 0 3 156.185 0.571 20 5 ACBDHN C[C@@H](Cn1cccn1)NCC[N+](=O)[O-] 308665530 573663119 /nfs/dbraw/zinc/66/31/19/573663119.db2.gz SFXZMSWGWAHURH-QMMMGPOBSA-N 0 3 198.226 0.138 20 5 ACBDHN CCOCC(C)(C)NCC[N+](=O)[O-] 930578496 674053018 /nfs/dbraw/zinc/05/30/18/674053018.db2.gz VJSDDVCDEHUQTQ-UHFFFAOYSA-N 0 3 190.243 0.668 20 5 ACBDHN CC1(C)[C@H](O)C[C@H]1NCC[N+](=O)[O-] 930631713 674054900 /nfs/dbraw/zinc/05/49/00/674054900.db2.gz GORKBEWQVRYLIK-RNFRBKRXSA-N 0 3 188.227 0.012 20 5 ACBDHN C[C@@H](N(C)CC[N+](=O)[O-])C(C)(C)O 930614378 674054247 /nfs/dbraw/zinc/05/42/47/674054247.db2.gz XMZZUMVQTLIXIK-SSDOTTSWSA-N 0 3 190.243 0.354 20 5 ACBDHN CC1(C)[C@@H](NCC[N+](=O)[O-])C[C@H]1O 930631712 674054470 /nfs/dbraw/zinc/05/44/70/674054470.db2.gz GORKBEWQVRYLIK-NKWVEPMBSA-N 0 3 188.227 0.012 20 5 ACBDHN CO[C@@H]1CCC[C@H]1NCC[N+](=O)[O-] 930640796 674054746 /nfs/dbraw/zinc/05/47/46/674054746.db2.gz ONZHWZVDNJHIRC-HTQZYQBOSA-N 0 3 188.227 0.420 20 5 ACBDHN CC1(C)[C@@H](O)C[C@@H]1NCC[N+](=O)[O-] 930631711 674054843 /nfs/dbraw/zinc/05/48/43/674054843.db2.gz GORKBEWQVRYLIK-BQBZGAKWSA-N 0 3 188.227 0.012 20 5 ACBDHN CC1(C)[C@@H](O)C[C@H]1NCC[N+](=O)[O-] 930631714 674054893 /nfs/dbraw/zinc/05/48/93/674054893.db2.gz GORKBEWQVRYLIK-RQJHMYQMSA-N 0 3 188.227 0.012 20 5 ACBDHN C[C@H](N(C)CC[N+](=O)[O-])C(C)(C)O 930614381 674055110 /nfs/dbraw/zinc/05/51/10/674055110.db2.gz XMZZUMVQTLIXIK-ZETCQYMHSA-N 0 3 190.243 0.354 20 5 ACBDHN O=[N+]([O-])CCN[C@@H](CO)CC1CC1 1262566539 1170132691 /nfs/dbraw/zinc/13/26/91/1170132691.db2.gz SLNMZHMMQIVBAM-MRVPVSSYSA-N 0 3 188.227 0.014 20 5 ACBDHN O=[N+]([O-])CCN[C@H](CO)CC1CC1 1262566540 1170132698 /nfs/dbraw/zinc/13/26/98/1170132698.db2.gz SLNMZHMMQIVBAM-QMMMGPOBSA-N 0 3 188.227 0.014 20 5 ACBDHN CC[C@@H](F)C(=O)OCC(C)[N+](=O)[O-] 1263502428 1170144644 /nfs/dbraw/zinc/14/46/44/1170144644.db2.gz SIFPTBFTFRQEKC-PHDIDXHHSA-N 0 3 193.174 0.943 20 5 ACBDHN CC[C@@H](F)C(=O)OCC(C)[N+](=O)[O-] 1263502427 1170144809 /nfs/dbraw/zinc/14/48/09/1170144809.db2.gz SIFPTBFTFRQEKC-NTSWFWBYSA-N 0 3 193.174 0.943 20 5 ACBDHN CC[C@H](F)C(=O)OCC(C)[N+](=O)[O-] 1263502429 1170145022 /nfs/dbraw/zinc/14/50/22/1170145022.db2.gz SIFPTBFTFRQEKC-RITPCOANSA-N 0 3 193.174 0.943 20 5 ACBDHN CC[C@H](F)C(=O)OCC(C)[N+](=O)[O-] 1263502430 1170145934 /nfs/dbraw/zinc/14/59/34/1170145934.db2.gz SIFPTBFTFRQEKC-WDSKDSINSA-N 0 3 193.174 0.943 20 5 ACBDHN C[C@]1(CO)CCCN1CC[N+](=O)[O-] 1334072502 1170337149 /nfs/dbraw/zinc/33/71/49/1170337149.db2.gz XFXHAYURNMXMIU-MRVPVSSYSA-N 0 3 188.227 0.110 20 5 ACBDHN C[C@@]1(CO)CCCN1CC[N+](=O)[O-] 1334072503 1170338673 /nfs/dbraw/zinc/33/86/73/1170338673.db2.gz XFXHAYURNMXMIU-QMMMGPOBSA-N 0 3 188.227 0.110 20 5 ACBDHN CC[C@@]1(NCC[N+](=O)[O-])CCOC1 1334871190 1170346254 /nfs/dbraw/zinc/34/62/54/1170346254.db2.gz PLJFGZHIEGIUEF-MRVPVSSYSA-N 0 3 188.227 0.422 20 5 ACBDHN CC[C@]1(NCC[N+](=O)[O-])CCOC1 1334871191 1170347566 /nfs/dbraw/zinc/34/75/66/1170347566.db2.gz PLJFGZHIEGIUEF-QMMMGPOBSA-N 0 3 188.227 0.422 20 5 ACBDHN O=[N+]([O-])CCNCCC(F)F 1335407832 1170355186 /nfs/dbraw/zinc/35/51/86/1170355186.db2.gz KPALZPZEIRBDJU-UHFFFAOYSA-N 0 3 168.143 0.508 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1C[C@H]2CC[C@@H]1O2 1335326359 1170356019 /nfs/dbraw/zinc/35/60/19/1170356019.db2.gz DQNIISCVZXUCCW-PRJMDXOYSA-N 0 3 186.211 0.173 20 5 ACBDHN COC[C@H](NCC[N+](=O)[O-])C1CC1 1335619050 1170358659 /nfs/dbraw/zinc/35/86/59/1170358659.db2.gz WXHWLWYHOAROQZ-QMMMGPOBSA-N 0 3 188.227 0.278 20 5 ACBDHN COC[C@@H](NCC[N+](=O)[O-])C1CC1 1335619049 1170359954 /nfs/dbraw/zinc/35/99/54/1170359954.db2.gz WXHWLWYHOAROQZ-MRVPVSSYSA-N 0 3 188.227 0.278 20 5 ACBDHN O=[N+]([O-])CCNCCN1CC=CCC1 1335969054 1170363906 /nfs/dbraw/zinc/36/39/06/1170363906.db2.gz OBLSEDHEKCBALE-UHFFFAOYSA-N 0 3 199.254 0.115 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1C=CCCC1 1336296698 1170367728 /nfs/dbraw/zinc/36/77/28/1170367728.db2.gz WWJDFJBQLMQIAJ-MRVPVSSYSA-N 0 3 170.212 0.961 20 5 ACBDHN COC[C@@H](NCC[N+](=O)[O-])C(C)C 1336247288 1170368450 /nfs/dbraw/zinc/36/84/50/1170368450.db2.gz ZASSFSSYILMBEZ-MRVPVSSYSA-N 0 3 190.243 0.524 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1C=CCCC1 1336296700 1170368785 /nfs/dbraw/zinc/36/87/85/1170368785.db2.gz WWJDFJBQLMQIAJ-QMMMGPOBSA-N 0 3 170.212 0.961 20 5 ACBDHN COC[C@H](NCC[N+](=O)[O-])C(C)C 1336247289 1170369841 /nfs/dbraw/zinc/36/98/41/1170369841.db2.gz ZASSFSSYILMBEZ-QMMMGPOBSA-N 0 3 190.243 0.524 20 5 ACBDHN C[C@H](NCC[N+](=O)[O-])C1(CO)CC1 1336849624 1170383311 /nfs/dbraw/zinc/38/33/11/1170383311.db2.gz XCJQIGAQDSJZPK-ZETCQYMHSA-N 0 3 188.227 0.014 20 5 ACBDHN C[C@@H](NCC[N+](=O)[O-])C1(CO)CC1 1336849621 1170383897 /nfs/dbraw/zinc/38/38/97/1170383897.db2.gz XCJQIGAQDSJZPK-SSDOTTSWSA-N 0 3 188.227 0.014 20 5 ACBDHN CC(C)(C)[C@H](CO)NCC[N+](=O)[O-] 1337780411 1170399767 /nfs/dbraw/zinc/39/97/67/1170399767.db2.gz SJRGIBISUZRQPM-ZETCQYMHSA-N 0 3 190.243 0.260 20 5 ACBDHN CC(C)(C)[C@@H](CO)NCC[N+](=O)[O-] 1337780410 1170402173 /nfs/dbraw/zinc/40/21/73/1170402173.db2.gz SJRGIBISUZRQPM-SSDOTTSWSA-N 0 3 190.243 0.260 20 5 ACBDHN C[C@@H]1OCC[C@@]1(C)NCC[N+](=O)[O-] 1341360510 1170434312 /nfs/dbraw/zinc/43/43/12/1170434312.db2.gz PLZIHNLPFSSZKS-JGVFFNPUSA-N 0 3 188.227 0.420 20 5 ACBDHN C[C@@H]1OCC[C@]1(C)NCC[N+](=O)[O-] 1341360515 1170434937 /nfs/dbraw/zinc/43/49/37/1170434937.db2.gz PLZIHNLPFSSZKS-YUMQZZPRSA-N 0 3 188.227 0.420 20 5 ACBDHN C[C@H]1OCC[C@@]1(C)NCC[N+](=O)[O-] 1341360507 1170436312 /nfs/dbraw/zinc/43/63/12/1170436312.db2.gz PLZIHNLPFSSZKS-HTQZYQBOSA-N 0 3 188.227 0.420 20 5 ACBDHN C[C@H]1OCC[C@]1(C)NCC[N+](=O)[O-] 1341360513 1170436382 /nfs/dbraw/zinc/43/63/82/1170436382.db2.gz PLZIHNLPFSSZKS-SFYZADRCSA-N 0 3 188.227 0.420 20 5 ACBDHN CC(COC(=O)[C@H]1C[C@H]1F)[N+](=O)[O-] 1345007929 1170467959 /nfs/dbraw/zinc/46/79/59/1170467959.db2.gz XAPFRLASHGQXHT-NGJCXOISSA-N 0 3 191.158 0.553 20 5 ACBDHN CC(COC(=O)[C@H]1C[C@@H]1F)[N+](=O)[O-] 1345007933 1170468172 /nfs/dbraw/zinc/46/81/72/1170468172.db2.gz XAPFRLASHGQXHT-SRQIZXRXSA-N 0 3 191.158 0.553 20 5 ACBDHN CC(COC(=O)[C@@H]1C[C@@H]1F)[N+](=O)[O-] 1345007931 1170468207 /nfs/dbraw/zinc/46/82/07/1170468207.db2.gz XAPFRLASHGQXHT-PBXRRBTRSA-N 0 3 191.158 0.553 20 5 ACBDHN CC(COC(=O)[C@@H]1C[C@H]1F)[N+](=O)[O-] 1345007928 1170468332 /nfs/dbraw/zinc/46/83/32/1170468332.db2.gz XAPFRLASHGQXHT-HSUXUTPPSA-N 0 3 191.158 0.553 20 5 ACBDHN CCC[C@](C)(O)CNCC[N+](=O)[O-] 1346225247 1170478664 /nfs/dbraw/zinc/47/86/64/1170478664.db2.gz OPHNSTVMRBUDSR-QMMMGPOBSA-N 0 3 190.243 0.404 20 5 ACBDHN CCC[C@@](C)(O)CNCC[N+](=O)[O-] 1346225246 1170478782 /nfs/dbraw/zinc/47/87/82/1170478782.db2.gz OPHNSTVMRBUDSR-MRVPVSSYSA-N 0 3 190.243 0.404 20 5 ACBDHN CSCCNCC[N+](=O)[O-] 1353247238 1170537088 /nfs/dbraw/zinc/53/70/88/1170537088.db2.gz NZHYFJCMQPOFBM-UHFFFAOYSA-N 0 3 164.230 0.216 20 5 ACBDHN CN(CCCCCO)CC[N+](=O)[O-] 1354725633 1170549973 /nfs/dbraw/zinc/54/99/73/1170549973.db2.gz KVCZRUGBQVNMCE-UHFFFAOYSA-N 0 3 190.243 0.358 20 5 ACBDHN N[C@H](CCO)c1ccc([N+](=O)[O-])cc1 21304164 571803147 /nfs/dbraw/zinc/80/31/47/571803147.db2.gz ZEMUAYJJQCVVDF-SECBINFHSA-N 0 3 196.206 0.977 20 5 ACBDHN C[C@H](Cn1cccn1)NCC[N+](=O)[O-] 308665529 573659836 /nfs/dbraw/zinc/65/98/36/573659836.db2.gz SFXZMSWGWAHURH-MRVPVSSYSA-N 0 3 198.226 0.138 20 5 ACBDHN CC(COC(=O)CCF)[N+](=O)[O-] 893048209 582498589 /nfs/dbraw/zinc/49/85/89/582498589.db2.gz SEUOXLXALGSXDA-YFKPBYRVSA-N 0 3 179.147 0.554 20 5 ACBDHN CC(COC(=O)CCF)[N+](=O)[O-] 893048208 582498766 /nfs/dbraw/zinc/49/87/66/582498766.db2.gz SEUOXLXALGSXDA-RXMQYKEDSA-N 0 3 179.147 0.554 20 5 ACBDHN O=[N+]([O-])CCNCCc1ccccn1 899856041 582563900 /nfs/dbraw/zinc/56/39/00/582563900.db2.gz OCNOJFHQXWAKJB-UHFFFAOYSA-N 0 3 195.222 0.490 20 5 ACBDHN CCOCCCNCC[N+](=O)[O-] 899860548 582563956 /nfs/dbraw/zinc/56/39/56/582563956.db2.gz RAWDXDOGMYXNDS-UHFFFAOYSA-N 0 3 176.216 0.279 20 5 ACBDHN CC(C)OCCCNCC[N+](=O)[O-] 899858876 582563581 /nfs/dbraw/zinc/56/35/81/582563581.db2.gz DMYNTJRVCREOBB-UHFFFAOYSA-N 0 3 190.243 0.668 20 5 ACBDHN O=[N+]([O-])CCNC1CCCC1 899856484 582564212 /nfs/dbraw/zinc/56/42/12/582564212.db2.gz UMUULZDKQXQBTO-UHFFFAOYSA-N 0 3 158.201 0.795 20 5 ACBDHN CC(C)CCNCC[N+](=O)[O-] 899856254 582564254 /nfs/dbraw/zinc/56/42/54/582564254.db2.gz QEPMUNYWBHVXAW-UHFFFAOYSA-N 0 3 160.217 0.899 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCCOC1 899873225 582564411 /nfs/dbraw/zinc/56/44/11/582564411.db2.gz KPFOMSAXFLFZHX-MRVPVSSYSA-N 0 3 188.227 0.279 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCCOC1 899873226 582564495 /nfs/dbraw/zinc/56/44/95/582564495.db2.gz KPFOMSAXFLFZHX-QMMMGPOBSA-N 0 3 188.227 0.279 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCCCO1 899875262 582564546 /nfs/dbraw/zinc/56/45/46/582564546.db2.gz DQRDPEVMYKPSJD-MRVPVSSYSA-N 0 3 188.227 0.422 20 5 ACBDHN O=[N+]([O-])CCNCC1CCC1 899871617 582564583 /nfs/dbraw/zinc/56/45/83/582564583.db2.gz TVWFECQUURXSOY-UHFFFAOYSA-N 0 3 158.201 0.653 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCCO1 899856083 582564828 /nfs/dbraw/zinc/56/48/28/582564828.db2.gz OXOPFFWVZHXNCB-ZETCQYMHSA-N 0 3 174.200 0.032 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCCO1 899856082 582564848 /nfs/dbraw/zinc/56/48/48/582564848.db2.gz OXOPFFWVZHXNCB-SSDOTTSWSA-N 0 3 174.200 0.032 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCCCO1 899875263 582564981 /nfs/dbraw/zinc/56/49/81/582564981.db2.gz DQRDPEVMYKPSJD-QMMMGPOBSA-N 0 3 188.227 0.422 20 5 ACBDHN O=[N+]([O-])CCNCCc1ccoc1 899892379 582565637 /nfs/dbraw/zinc/56/56/37/582565637.db2.gz PUTGTHXVJJLYNC-UHFFFAOYSA-N 0 3 184.195 0.688 20 5 ACBDHN Cc1ccc(CCNCC[N+](=O)[O-])o1 905047849 582641207 /nfs/dbraw/zinc/64/12/07/582641207.db2.gz HESCJJOORFZGLU-UHFFFAOYSA-N 0 3 198.222 0.997 20 5 ACBDHN C[C@@H]1C[C@H]1CNCC[N+](=O)[O-] 905047501 582641271 /nfs/dbraw/zinc/64/12/71/582641271.db2.gz GUDCVBVNPASWPY-RQJHMYQMSA-N 0 3 158.201 0.509 20 5 ACBDHN O=[N+]([O-])CCNCCc1cccnc1 905042537 582641285 /nfs/dbraw/zinc/64/12/85/582641285.db2.gz YLMIUGGMFIGNIF-UHFFFAOYSA-N 0 3 195.222 0.490 20 5 ACBDHN C[C@@H]1C[C@@H]1CNCC[N+](=O)[O-] 905047500 582641342 /nfs/dbraw/zinc/64/13/42/582641342.db2.gz GUDCVBVNPASWPY-RNFRBKRXSA-N 0 3 158.201 0.509 20 5 ACBDHN C[C@H]1C[C@@H]1CNCC[N+](=O)[O-] 905047499 582641388 /nfs/dbraw/zinc/64/13/88/582641388.db2.gz GUDCVBVNPASWPY-NKWVEPMBSA-N 0 3 158.201 0.509 20 5 ACBDHN C[C@H]1C[C@H]1CNCC[N+](=O)[O-] 905047490 582641561 /nfs/dbraw/zinc/64/15/61/582641561.db2.gz GUDCVBVNPASWPY-BQBZGAKWSA-N 0 3 158.201 0.509 20 5 ACBDHN C[C@@H](Cn1ccnc1)NCC[N+](=O)[O-] 905048003 582641575 /nfs/dbraw/zinc/64/15/75/582641575.db2.gz WHRVXYJRBNBJBQ-QMMMGPOBSA-N 0 3 198.226 0.138 20 5 ACBDHN C[C@H](Cn1ccnc1)NCC[N+](=O)[O-] 905048002 582641680 /nfs/dbraw/zinc/64/16/80/582641680.db2.gz WHRVXYJRBNBJBQ-MRVPVSSYSA-N 0 3 198.226 0.138 20 5 ACBDHN O=[N+]([O-])CCNCCc1ccco1 905021789 582641913 /nfs/dbraw/zinc/64/19/13/582641913.db2.gz AFXWELWZCYIVLA-UHFFFAOYSA-N 0 3 184.195 0.688 20 5 ACBDHN O=[N+]([O-])CCNCCc1ccncc1 905060913 582642282 /nfs/dbraw/zinc/64/22/82/582642282.db2.gz YOVOPDXOIQFNKG-UHFFFAOYSA-N 0 3 195.222 0.490 20 5 ACBDHN Cc1nccn1CCNCC[N+](=O)[O-] 905083456 582642301 /nfs/dbraw/zinc/64/23/01/582642301.db2.gz URHDVDIBZRBLSR-UHFFFAOYSA-N 0 3 198.226 0.058 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CCSC1 905135982 582642691 /nfs/dbraw/zinc/64/26/91/582642691.db2.gz OSMASWDIWMUTOE-ZCFIWIBFSA-N 0 3 176.241 0.358 20 5 ACBDHN CC[C@@H](COC)NCC[N+](=O)[O-] 905139368 582642702 /nfs/dbraw/zinc/64/27/02/582642702.db2.gz XDPOHDBIMWYTKU-ZETCQYMHSA-N 0 3 176.216 0.278 20 5 ACBDHN CSC[C@@H](C)NCC[N+](=O)[O-] 905127736 582642717 /nfs/dbraw/zinc/64/27/17/582642717.db2.gz NAXJRZWDFALMGH-ZCFIWIBFSA-N 0 3 178.257 0.604 20 5 ACBDHN CSC[C@H](C)NCC[N+](=O)[O-] 905127735 582642745 /nfs/dbraw/zinc/64/27/45/582642745.db2.gz NAXJRZWDFALMGH-LURJTMIESA-N 0 3 178.257 0.604 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCCS1 905160675 582642755 /nfs/dbraw/zinc/64/27/55/582642755.db2.gz PPPROQDMQMZHJE-SSDOTTSWSA-N 0 3 190.268 0.748 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CCSC1 905135981 582642877 /nfs/dbraw/zinc/64/28/77/582642877.db2.gz OSMASWDIWMUTOE-LURJTMIESA-N 0 3 176.241 0.358 20 5 ACBDHN C[C@]1(CNCC[N+](=O)[O-])CCOC1 905115017 582642906 /nfs/dbraw/zinc/64/29/06/582642906.db2.gz WGDFASMRUKROBZ-MRVPVSSYSA-N 0 3 188.227 0.279 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CC=CCC1 905127148 582642940 /nfs/dbraw/zinc/64/29/40/582642940.db2.gz JKYFAOGWTZDHJH-MRVPVSSYSA-N 0 3 170.212 0.961 20 5 ACBDHN O=[N+]([O-])CCNCCn1cccc1 905138322 582642989 /nfs/dbraw/zinc/64/29/89/582642989.db2.gz YIRKQVPTOKOQGK-UHFFFAOYSA-N 0 3 183.211 0.354 20 5 ACBDHN C[C@@]1(CNCC[N+](=O)[O-])CCOC1 905115018 582643035 /nfs/dbraw/zinc/64/30/35/582643035.db2.gz WGDFASMRUKROBZ-QMMMGPOBSA-N 0 3 188.227 0.279 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CC=CCC1 905127149 582643040 /nfs/dbraw/zinc/64/30/40/582643040.db2.gz JKYFAOGWTZDHJH-QMMMGPOBSA-N 0 3 170.212 0.961 20 5 ACBDHN C[C@]1(CNCC[N+](=O)[O-])CCCO1 905158725 582643099 /nfs/dbraw/zinc/64/30/99/582643099.db2.gz ICSKRHTYAGMQSD-MRVPVSSYSA-N 0 3 188.227 0.422 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCCS1 905160677 582643126 /nfs/dbraw/zinc/64/31/26/582643126.db2.gz PPPROQDMQMZHJE-ZETCQYMHSA-N 0 3 190.268 0.748 20 5 ACBDHN COC(C)(C)CNCC[N+](=O)[O-] 905135716 582643183 /nfs/dbraw/zinc/64/31/83/582643183.db2.gz JQLVPRMVILTXRM-UHFFFAOYSA-N 0 3 176.216 0.278 20 5 ACBDHN CC[C@H](COC)NCC[N+](=O)[O-] 905139367 582643200 /nfs/dbraw/zinc/64/32/00/582643200.db2.gz XDPOHDBIMWYTKU-SSDOTTSWSA-N 0 3 176.216 0.278 20 5 ACBDHN C[C@@]1(CNCC[N+](=O)[O-])CCCO1 905158726 582643291 /nfs/dbraw/zinc/64/32/91/582643291.db2.gz ICSKRHTYAGMQSD-QMMMGPOBSA-N 0 3 188.227 0.422 20 5 ACBDHN CO[C@@H](CNCC[N+](=O)[O-])C(C)C 905144117 582643459 /nfs/dbraw/zinc/64/34/59/582643459.db2.gz GGEXUASVJCTPFJ-QMMMGPOBSA-N 0 3 190.243 0.524 20 5 ACBDHN CC1(CNCC[N+](=O)[O-])CC1 905149596 582643480 /nfs/dbraw/zinc/64/34/80/582643480.db2.gz SKIGQUJAOYPOME-UHFFFAOYSA-N 0 3 158.201 0.653 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CCCSC1 905146673 582643668 /nfs/dbraw/zinc/64/36/68/582643668.db2.gz ICWIHRSNZNGRHB-ZETCQYMHSA-N 0 3 190.268 0.748 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CCCSC1 905146672 582643777 /nfs/dbraw/zinc/64/37/77/582643777.db2.gz ICWIHRSNZNGRHB-SSDOTTSWSA-N 0 3 190.268 0.748 20 5 ACBDHN CO[C@H](CNCC[N+](=O)[O-])C(C)C 905144115 582643804 /nfs/dbraw/zinc/64/38/04/582643804.db2.gz GGEXUASVJCTPFJ-MRVPVSSYSA-N 0 3 190.243 0.524 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCSC1 905243663 582645008 /nfs/dbraw/zinc/64/50/08/582645008.db2.gz QYMQKOGVXKAZQC-SSDOTTSWSA-N 0 3 190.268 0.606 20 5 ACBDHN CC[C@@H](CSC)NCC[N+](=O)[O-] 905204506 582645124 /nfs/dbraw/zinc/64/51/24/582645124.db2.gz ZZLCWMOESYZKCT-ZETCQYMHSA-N 0 3 192.284 0.994 20 5 ACBDHN CCOC(C)(C)CNCC[N+](=O)[O-] 905228839 582645149 /nfs/dbraw/zinc/64/51/49/582645149.db2.gz IBKBVOZKXMDQRE-UHFFFAOYSA-N 0 3 190.243 0.668 20 5 ACBDHN CC(C)(O)CCNCC[N+](=O)[O-] 905217315 582645211 /nfs/dbraw/zinc/64/52/11/582645211.db2.gz JBDZEWCNPUSSPD-UHFFFAOYSA-N 0 3 176.216 0.014 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CCC=CO1 905233437 582645240 /nfs/dbraw/zinc/64/52/40/582645240.db2.gz VPEOJMUJUCDPJB-MRVPVSSYSA-N 0 3 186.211 0.545 20 5 ACBDHN CC[C@@H]1C[C@H]1NCC[N+](=O)[O-] 905243664 582645282 /nfs/dbraw/zinc/64/52/82/582645282.db2.gz LLBQARDXVOJYEN-RNFRBKRXSA-N 0 3 158.201 0.651 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCSC1 905243665 582645294 /nfs/dbraw/zinc/64/52/94/582645294.db2.gz QYMQKOGVXKAZQC-ZETCQYMHSA-N 0 3 190.268 0.606 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CCCOCC1 905204226 582645351 /nfs/dbraw/zinc/64/53/51/582645351.db2.gz YWMMMTZJFPAAJR-MRVPVSSYSA-N 0 3 188.227 0.422 20 5 ACBDHN COC1(CNCC[N+](=O)[O-])CCC1 905202447 582645386 /nfs/dbraw/zinc/64/53/86/582645386.db2.gz LZANNAIMXKMUAK-UHFFFAOYSA-N 0 3 188.227 0.422 20 5 ACBDHN CC[C@H](CSC)NCC[N+](=O)[O-] 905204505 582645421 /nfs/dbraw/zinc/64/54/21/582645421.db2.gz ZZLCWMOESYZKCT-SSDOTTSWSA-N 0 3 192.284 0.994 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CCCOCC1 905204227 582645433 /nfs/dbraw/zinc/64/54/33/582645433.db2.gz YWMMMTZJFPAAJR-QMMMGPOBSA-N 0 3 188.227 0.422 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CCC=CO1 905233438 582645451 /nfs/dbraw/zinc/64/54/51/582645451.db2.gz VPEOJMUJUCDPJB-QMMMGPOBSA-N 0 3 186.211 0.545 20 5 ACBDHN CC(C)SCCNCC[N+](=O)[O-] 905258498 582645707 /nfs/dbraw/zinc/64/57/07/582645707.db2.gz XBZFKDWZEGNZPR-UHFFFAOYSA-N 0 3 192.284 0.994 20 5 ACBDHN COCC(C)(C)CNCC[N+](=O)[O-] 905262158 582645883 /nfs/dbraw/zinc/64/58/83/582645883.db2.gz JOKRIKYJCGHKOT-UHFFFAOYSA-N 0 3 190.243 0.525 20 5 ACBDHN O=[N+]([O-])CCNCCC1(O)CCC1 905256278 582645900 /nfs/dbraw/zinc/64/59/00/582645900.db2.gz PNQDYVOAIHOVRW-UHFFFAOYSA-N 0 3 188.227 0.158 20 5 ACBDHN CSC1(CNCC[N+](=O)[O-])CC1 905238637 582645922 /nfs/dbraw/zinc/64/59/22/582645922.db2.gz SYMQSBCJIDWDCJ-UHFFFAOYSA-N 0 3 190.268 0.748 20 5 ACBDHN CO[C@H](C)[C@@H](C)NCC[N+](=O)[O-] 905263298 582645994 /nfs/dbraw/zinc/64/59/94/582645994.db2.gz MEYCSVHEZJOOAJ-RNFRBKRXSA-N 0 3 176.216 0.276 20 5 ACBDHN O=[N+]([O-])CCNCCCOC(F)F 905254526 582646029 /nfs/dbraw/zinc/64/60/29/582646029.db2.gz MMKYHZBSDHHLTK-UHFFFAOYSA-N 0 3 198.169 0.482 20 5 ACBDHN CC[C@@H](CNCC[N+](=O)[O-])OC 905263679 582646157 /nfs/dbraw/zinc/64/61/57/582646157.db2.gz ONDXJXYWZIYHEM-ZETCQYMHSA-N 0 3 176.216 0.278 20 5 ACBDHN O=[N+]([O-])CCNCC1CC(F)(F)C1 905262687 582646267 /nfs/dbraw/zinc/64/62/67/582646267.db2.gz NDGZVTLOZLPDKA-UHFFFAOYSA-N 0 3 194.181 0.898 20 5 ACBDHN CC[C@H](CNCC[N+](=O)[O-])OC 905263678 582646278 /nfs/dbraw/zinc/64/62/78/582646278.db2.gz ONDXJXYWZIYHEM-SSDOTTSWSA-N 0 3 176.216 0.278 20 5 ACBDHN CO[C@@H](C)[C@@H](C)NCC[N+](=O)[O-] 905263299 582646299 /nfs/dbraw/zinc/64/62/99/582646299.db2.gz MEYCSVHEZJOOAJ-RQJHMYQMSA-N 0 3 176.216 0.276 20 5 ACBDHN CC[C@](C)(CNCC[N+](=O)[O-])OC 905271096 582646531 /nfs/dbraw/zinc/64/65/31/582646531.db2.gz BAKDBQCMXPLGOJ-MRVPVSSYSA-N 0 3 190.243 0.668 20 5 ACBDHN C[C@@H]1CC[C@@H](CNCC[N+](=O)[O-])O1 905283032 582646587 /nfs/dbraw/zinc/64/65/87/582646587.db2.gz CDNSSHYAPDWVDI-SFYZADRCSA-N 0 3 188.227 0.420 20 5 ACBDHN CO[C@@H](CNCC[N+](=O)[O-])C1CC1 905269111 582646621 /nfs/dbraw/zinc/64/66/21/582646621.db2.gz UNXVZSRFSSUASR-QMMMGPOBSA-N 0 3 188.227 0.278 20 5 ACBDHN C[C@@H]1C[C@H](NCC[N+](=O)[O-])CS1 905286459 582646640 /nfs/dbraw/zinc/64/66/40/582646640.db2.gz MSLNFKGDXHGIKK-RQJHMYQMSA-N 0 3 190.268 0.747 20 5 ACBDHN C[C@H]1CC[C@H](CNCC[N+](=O)[O-])O1 905283031 582646717 /nfs/dbraw/zinc/64/67/17/582646717.db2.gz CDNSSHYAPDWVDI-JGVFFNPUSA-N 0 3 188.227 0.420 20 5 ACBDHN CO[C@H](CNCC[N+](=O)[O-])C1CC1 905269109 582646781 /nfs/dbraw/zinc/64/67/81/582646781.db2.gz UNXVZSRFSSUASR-MRVPVSSYSA-N 0 3 188.227 0.278 20 5 ACBDHN CCC[C@H](CNCC[N+](=O)[O-])OC 905276482 582646798 /nfs/dbraw/zinc/64/67/98/582646798.db2.gz YIYOJSUXEDWMTO-MRVPVSSYSA-N 0 3 190.243 0.668 20 5 ACBDHN C[C@@H]1CC[C@H](CNCC[N+](=O)[O-])O1 905283030 582646824 /nfs/dbraw/zinc/64/68/24/582646824.db2.gz CDNSSHYAPDWVDI-HTQZYQBOSA-N 0 3 188.227 0.420 20 5 ACBDHN C[C@H]1CC[C@@H](CNCC[N+](=O)[O-])O1 905283033 582646828 /nfs/dbraw/zinc/64/68/28/582646828.db2.gz CDNSSHYAPDWVDI-YUMQZZPRSA-N 0 3 188.227 0.420 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CC[C@H](O)CC1 905287364 582646832 /nfs/dbraw/zinc/64/68/32/582646832.db2.gz CWJKNHKQSMTTHM-ZKCHVHJHSA-N 0 3 188.227 0.156 20 5 ACBDHN CCO[C@H]1C[C@@H](NCC[N+](=O)[O-])C1 905284508 582646838 /nfs/dbraw/zinc/64/68/38/582646838.db2.gz MDQVGBGJCWOMTN-OCAPTIKFSA-N 0 3 188.227 0.420 20 5 ACBDHN CC1(C)C[C@@H]1NCC[N+](=O)[O-] 905287100 582646845 /nfs/dbraw/zinc/64/68/45/582646845.db2.gz XEMNMKAWYYJTFS-LURJTMIESA-N 0 3 158.201 0.651 20 5 ACBDHN C[C@@H]1C[C@@H](NCC[N+](=O)[O-])CS1 905286458 582646877 /nfs/dbraw/zinc/64/68/77/582646877.db2.gz MSLNFKGDXHGIKK-RNFRBKRXSA-N 0 3 190.268 0.747 20 5 ACBDHN C[C@H]1C[C@H](NCC[N+](=O)[O-])CS1 905286454 582646902 /nfs/dbraw/zinc/64/69/02/582646902.db2.gz MSLNFKGDXHGIKK-BQBZGAKWSA-N 0 3 190.268 0.747 20 5 ACBDHN CC[C@@](C)(CNCC[N+](=O)[O-])OC 905271097 582647010 /nfs/dbraw/zinc/64/70/10/582647010.db2.gz BAKDBQCMXPLGOJ-QMMMGPOBSA-N 0 3 190.243 0.668 20 5 ACBDHN C[C@H]1C[C@@H](NCC[N+](=O)[O-])CS1 905286456 582647018 /nfs/dbraw/zinc/64/70/18/582647018.db2.gz MSLNFKGDXHGIKK-NKWVEPMBSA-N 0 3 190.268 0.747 20 5 ACBDHN CCC[C@@H](CNCC[N+](=O)[O-])OC 905276483 582647065 /nfs/dbraw/zinc/64/70/65/582647065.db2.gz YIYOJSUXEDWMTO-QMMMGPOBSA-N 0 3 190.243 0.668 20 5 ACBDHN CC(F)(F)CCNCC[N+](=O)[O-] 905271680 582647171 /nfs/dbraw/zinc/64/71/71/582647171.db2.gz DHHOSURPHQTYHD-UHFFFAOYSA-N 0 3 182.170 0.898 20 5 ACBDHN CCC1(CNCC[N+](=O)[O-])COC1 905281094 582647279 /nfs/dbraw/zinc/64/72/79/582647279.db2.gz QHAMSJZYNUSCHZ-UHFFFAOYSA-N 0 3 188.227 0.279 20 5 ACBDHN CC[C@@H]1C[C@H]1CNCC[N+](=O)[O-] 905273338 582647307 /nfs/dbraw/zinc/64/73/07/582647307.db2.gz NBVQVAGWHJKKBH-SFYZADRCSA-N 0 3 172.228 0.899 20 5 ACBDHN CC[C@H](CCO)NCC[N+](=O)[O-] 905357640 582647494 /nfs/dbraw/zinc/64/74/94/582647494.db2.gz NRGZNSYEUIATST-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN C[C@H](CCO)CCNCC[N+](=O)[O-] 905363585 582647500 /nfs/dbraw/zinc/64/75/00/582647500.db2.gz YWDWLTYNMOREEZ-QMMMGPOBSA-N 0 3 190.243 0.261 20 5 ACBDHN CC(C)[C@H](CO)CNCC[N+](=O)[O-] 905352148 582647528 /nfs/dbraw/zinc/64/75/28/582647528.db2.gz DAWSIUQCWWARTO-QMMMGPOBSA-N 0 3 190.243 0.117 20 5 ACBDHN C[C@H](CCCO)NCC[N+](=O)[O-] 905356180 582647544 /nfs/dbraw/zinc/64/75/44/582647544.db2.gz DOIBRVKKIJHUIW-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CC[C@@H](O)C1 905362550 582647560 /nfs/dbraw/zinc/64/75/60/582647560.db2.gz VHMCHFYNVOMKMX-HTQZYQBOSA-N 0 3 188.227 0.014 20 5 ACBDHN CC[C@@H](C)[C@H](O)CNCC[N+](=O)[O-] 905351107 582647654 /nfs/dbraw/zinc/64/76/54/582647654.db2.gz RXZOKARMEFEMFZ-HTQZYQBOSA-N 0 3 190.243 0.260 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1CC[C@H](O)C1 905362552 582647658 /nfs/dbraw/zinc/64/76/58/582647658.db2.gz VHMCHFYNVOMKMX-SFYZADRCSA-N 0 3 188.227 0.014 20 5 ACBDHN CC[C@@H](CCO)CNCC[N+](=O)[O-] 905357643 582647661 /nfs/dbraw/zinc/64/76/61/582647661.db2.gz NSPDDRPAZKTWJQ-QMMMGPOBSA-N 0 3 190.243 0.261 20 5 ACBDHN C[C@H](O)C[C@@H](C)CNCC[N+](=O)[O-] 905362620 582647665 /nfs/dbraw/zinc/64/76/65/582647665.db2.gz VTBGRGJIHYAXAP-SFYZADRCSA-N 0 3 190.243 0.260 20 5 ACBDHN CC[C@@H](NCC[N+](=O)[O-])[C@H](C)O 905356595 582647668 /nfs/dbraw/zinc/64/76/68/582647668.db2.gz GWUCHWNOVTZZON-NKWVEPMBSA-N 0 3 176.216 0.012 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CC[C@@H](O)C1 905362551 582647675 /nfs/dbraw/zinc/64/76/75/582647675.db2.gz VHMCHFYNVOMKMX-JGVFFNPUSA-N 0 3 188.227 0.014 20 5 ACBDHN O=[N+]([O-])CCNCC1(CO)CCC1 905350003 582647679 /nfs/dbraw/zinc/64/76/79/582647679.db2.gz MMXWKGBZAVUWQH-UHFFFAOYSA-N 0 3 188.227 0.015 20 5 ACBDHN CC[C@@H](CCO)NCC[N+](=O)[O-] 905357641 582647683 /nfs/dbraw/zinc/64/76/83/582647683.db2.gz NRGZNSYEUIATST-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN O=[N+]([O-])CCNCCC1(CO)CC1 905363433 582647697 /nfs/dbraw/zinc/64/76/97/582647697.db2.gz FLRIAJNBKUMQIS-UHFFFAOYSA-N 0 3 188.227 0.015 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CCCC[C@@H]1O 905347225 582647701 /nfs/dbraw/zinc/64/77/01/582647701.db2.gz WWWDCCOSTKZPFA-YUMQZZPRSA-N 0 3 188.227 0.156 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CCC[C@H]1CO 905370241 582647717 /nfs/dbraw/zinc/64/77/17/582647717.db2.gz DWHJKSASHATAOZ-YUMQZZPRSA-N 0 3 188.227 0.014 20 5 ACBDHN C[C@H](O)CCCNCC[N+](=O)[O-] 905356205 582647726 /nfs/dbraw/zinc/64/77/26/582647726.db2.gz FCARYIWCKLPYNU-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN CC[C@H](NCC[N+](=O)[O-])[C@@H](C)O 905356601 582647729 /nfs/dbraw/zinc/64/77/29/582647729.db2.gz GWUCHWNOVTZZON-RQJHMYQMSA-N 0 3 176.216 0.012 20 5 ACBDHN C/C=C\C[C@H](CO)NCC[N+](=O)[O-] 905356828 582647739 /nfs/dbraw/zinc/64/77/39/582647739.db2.gz HSQTVBYXOVUQMA-YAJNLLPGSA-N 0 3 188.227 0.180 20 5 ACBDHN CC(C)C[C@@H](O)CNCC[N+](=O)[O-] 905340626 582647751 /nfs/dbraw/zinc/64/77/51/582647751.db2.gz IBDCQDJBYKCCLQ-MRVPVSSYSA-N 0 3 190.243 0.260 20 5 ACBDHN CC[C@@H](C)[C@@H](O)CNCC[N+](=O)[O-] 905351109 582647763 /nfs/dbraw/zinc/64/77/63/582647763.db2.gz RXZOKARMEFEMFZ-SFYZADRCSA-N 0 3 190.243 0.260 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H](O)C1CCC1 905371351 582647768 /nfs/dbraw/zinc/64/77/68/582647768.db2.gz JMWKCMIPUNIHIE-MRVPVSSYSA-N 0 3 188.227 0.014 20 5 ACBDHN O=[N+]([O-])CCNCC1=CCCC1 905380807 582647779 /nfs/dbraw/zinc/64/77/79/582647779.db2.gz KLDXYPQBFRJGDQ-UHFFFAOYSA-N 0 3 170.212 0.963 20 5 ACBDHN CC[C@H](O)CCCNCC[N+](=O)[O-] 905358927 582647818 /nfs/dbraw/zinc/64/78/18/582647818.db2.gz GPPIBQKMABQQKJ-QMMMGPOBSA-N 0 3 190.243 0.404 20 5 ACBDHN C[C@H](O)C[C@H](C)NCC[N+](=O)[O-] 905352792 582647848 /nfs/dbraw/zinc/64/78/48/582647848.db2.gz BLEAJNFMHWJYPO-BQBZGAKWSA-N 0 3 176.216 0.012 20 5 ACBDHN C[C@H](O)C[C@H](C)CNCC[N+](=O)[O-] 905362623 582647853 /nfs/dbraw/zinc/64/78/53/582647853.db2.gz VTBGRGJIHYAXAP-YUMQZZPRSA-N 0 3 190.243 0.260 20 5 ACBDHN C[C@@H](O)C[C@@H](C)CNCC[N+](=O)[O-] 905362617 582647867 /nfs/dbraw/zinc/64/78/67/582647867.db2.gz VTBGRGJIHYAXAP-HTQZYQBOSA-N 0 3 190.243 0.260 20 5 ACBDHN C/C=C\C[C@@H](CO)NCC[N+](=O)[O-] 905356825 582647890 /nfs/dbraw/zinc/64/78/90/582647890.db2.gz HSQTVBYXOVUQMA-KZUAUGPASA-N 0 3 188.227 0.180 20 5 ACBDHN C[C@@H](O)CCCNCC[N+](=O)[O-] 905356204 582647901 /nfs/dbraw/zinc/64/79/01/582647901.db2.gz FCARYIWCKLPYNU-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN CC[C@H](C)[C@H](O)CNCC[N+](=O)[O-] 905351108 582647912 /nfs/dbraw/zinc/64/79/12/582647912.db2.gz RXZOKARMEFEMFZ-JGVFFNPUSA-N 0 3 190.243 0.260 20 5 ACBDHN CCC[C@@H](O)CNCC[N+](=O)[O-] 905349249 582647974 /nfs/dbraw/zinc/64/79/74/582647974.db2.gz HMIBFHCSDZKDAV-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN CC(C)[C@@H](CO)CNCC[N+](=O)[O-] 905352147 582647998 /nfs/dbraw/zinc/64/79/98/582647998.db2.gz DAWSIUQCWWARTO-MRVPVSSYSA-N 0 3 190.243 0.117 20 5 ACBDHN CC[C@H](CCO)CNCC[N+](=O)[O-] 905357642 582648010 /nfs/dbraw/zinc/64/80/10/582648010.db2.gz NSPDDRPAZKTWJQ-MRVPVSSYSA-N 0 3 190.243 0.261 20 5 ACBDHN O=[N+]([O-])CCNC[C@H](O)C1CCC1 905371352 582648019 /nfs/dbraw/zinc/64/80/19/582648019.db2.gz JMWKCMIPUNIHIE-QMMMGPOBSA-N 0 3 188.227 0.014 20 5 ACBDHN C[C@@H](CCO)CCNCC[N+](=O)[O-] 905363584 582648026 /nfs/dbraw/zinc/64/80/26/582648026.db2.gz YWDWLTYNMOREEZ-MRVPVSSYSA-N 0 3 190.243 0.261 20 5 ACBDHN CC(C)(CO)CCNCC[N+](=O)[O-] 905366501 582648028 /nfs/dbraw/zinc/64/80/28/582648028.db2.gz OMACGLLKOIPVOM-UHFFFAOYSA-N 0 3 190.243 0.261 20 5 ACBDHN CC[C@H](NCC[N+](=O)[O-])[C@H](C)O 905356592 582648034 /nfs/dbraw/zinc/64/80/34/582648034.db2.gz GWUCHWNOVTZZON-BQBZGAKWSA-N 0 3 176.216 0.012 20 5 ACBDHN CC(C)C[C@H](O)CNCC[N+](=O)[O-] 905340627 582648043 /nfs/dbraw/zinc/64/80/43/582648043.db2.gz IBDCQDJBYKCCLQ-QMMMGPOBSA-N 0 3 190.243 0.260 20 5 ACBDHN CCC[C@H](O)CNCC[N+](=O)[O-] 905349250 582648050 /nfs/dbraw/zinc/64/80/50/582648050.db2.gz HMIBFHCSDZKDAV-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN CC1CC(CNCC[N+](=O)[O-])C1 905385873 582648052 /nfs/dbraw/zinc/64/80/52/582648052.db2.gz NAYOKWMLONXERM-UHFFFAOYSA-N 0 3 172.228 0.899 20 5 ACBDHN C[C@@H](O)C[C@@H](C)NCC[N+](=O)[O-] 905352794 582648056 /nfs/dbraw/zinc/64/80/56/582648056.db2.gz BLEAJNFMHWJYPO-RNFRBKRXSA-N 0 3 176.216 0.012 20 5 ACBDHN CC[C@@H](NCC[N+](=O)[O-])[C@@H](C)O 905356598 582648060 /nfs/dbraw/zinc/64/80/60/582648060.db2.gz GWUCHWNOVTZZON-RNFRBKRXSA-N 0 3 176.216 0.012 20 5 ACBDHN CC[C@H](C)[C@@H](O)CNCC[N+](=O)[O-] 905351110 582648070 /nfs/dbraw/zinc/64/80/70/582648070.db2.gz RXZOKARMEFEMFZ-YUMQZZPRSA-N 0 3 190.243 0.260 20 5 ACBDHN C/C=C/C[C@H](CO)NCC[N+](=O)[O-] 905356827 582648072 /nfs/dbraw/zinc/64/80/72/582648072.db2.gz HSQTVBYXOVUQMA-UFUPEUMYSA-N 0 3 188.227 0.180 20 5 ACBDHN CC[C@@H](O)CCCNCC[N+](=O)[O-] 905358925 582648079 /nfs/dbraw/zinc/64/80/79/582648079.db2.gz GPPIBQKMABQQKJ-MRVPVSSYSA-N 0 3 190.243 0.404 20 5 ACBDHN C/C=C/C[C@@H](CO)NCC[N+](=O)[O-] 905356826 582648089 /nfs/dbraw/zinc/64/80/89/582648089.db2.gz HSQTVBYXOVUQMA-SGJFDWMWSA-N 0 3 188.227 0.180 20 5 ACBDHN CC[C@H](O)CCNCC[N+](=O)[O-] 905350763 582648097 /nfs/dbraw/zinc/64/80/97/582648097.db2.gz QCALJXPTSBASKN-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN CC[C@@H](O)CCNCC[N+](=O)[O-] 905350762 582648101 /nfs/dbraw/zinc/64/81/01/582648101.db2.gz QCALJXPTSBASKN-SSDOTTSWSA-N 0 3 176.216 0.014 20 5 ACBDHN CC(C)C[C@H](CO)NCC[N+](=O)[O-] 905345989 582648113 /nfs/dbraw/zinc/64/81/13/582648113.db2.gz PGXLXWDRISJXMZ-MRVPVSSYSA-N 0 3 190.243 0.260 20 5 ACBDHN C[C@@H](C[C@@H](C)O)NCC[N+](=O)[O-] 905352793 582648124 /nfs/dbraw/zinc/64/81/24/582648124.db2.gz BLEAJNFMHWJYPO-NKWVEPMBSA-N 0 3 176.216 0.012 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1CC[C@H](O)C1 905362553 582648137 /nfs/dbraw/zinc/64/81/37/582648137.db2.gz VHMCHFYNVOMKMX-YUMQZZPRSA-N 0 3 188.227 0.014 20 5 ACBDHN CC(C)(CCO)CNCC[N+](=O)[O-] 905358591 582648166 /nfs/dbraw/zinc/64/81/66/582648166.db2.gz QKIAHEUNUIRPPQ-UHFFFAOYSA-N 0 3 190.243 0.261 20 5 ACBDHN C[C@@H](CCCO)NCC[N+](=O)[O-] 905356181 582648193 /nfs/dbraw/zinc/64/81/93/582648193.db2.gz DOIBRVKKIJHUIW-ZETCQYMHSA-N 0 3 176.216 0.014 20 5 ACBDHN O=[N+]([O-])CCNCCC1CC(O)C1 905366239 582648231 /nfs/dbraw/zinc/64/82/31/582648231.db2.gz MJWOPKFKVWTNFM-UHFFFAOYSA-N 0 3 188.227 0.014 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CCCC[C@H]1O 905347222 582648254 /nfs/dbraw/zinc/64/82/54/582648254.db2.gz WWWDCCOSTKZPFA-HTQZYQBOSA-N 0 3 188.227 0.156 20 5 ACBDHN CC(C)C[C@@H](CO)NCC[N+](=O)[O-] 905345990 582648303 /nfs/dbraw/zinc/64/83/03/582648303.db2.gz PGXLXWDRISJXMZ-QMMMGPOBSA-N 0 3 190.243 0.260 20 5 ACBDHN C[C@H](CNCC[N+](=O)[O-])C[C@@H](C)O 905362619 582648333 /nfs/dbraw/zinc/64/83/33/582648333.db2.gz VTBGRGJIHYAXAP-JGVFFNPUSA-N 0 3 190.243 0.260 20 5 ACBDHN C[C@H](O)C[C@@H](C)NCC[N+](=O)[O-] 905352795 582648348 /nfs/dbraw/zinc/64/83/48/582648348.db2.gz BLEAJNFMHWJYPO-RQJHMYQMSA-N 0 3 176.216 0.012 20 5 ACBDHN CCC[C@@H](CCO)NCC[N+](=O)[O-] 905399313 582648795 /nfs/dbraw/zinc/64/87/95/582648795.db2.gz KLEXBPWSXAVEFJ-QMMMGPOBSA-N 0 3 190.243 0.404 20 5 ACBDHN C[C@H](CCCCO)NCC[N+](=O)[O-] 905373821 582648865 /nfs/dbraw/zinc/64/88/65/582648865.db2.gz NQXAVPVHDDVRCM-MRVPVSSYSA-N 0 3 190.243 0.404 20 5 ACBDHN O=[N+]([O-])CCN[C@H]1CC12CCC2 905415830 582648901 /nfs/dbraw/zinc/64/89/01/582648901.db2.gz QZFLNUUKIFCCIF-ZETCQYMHSA-N 0 3 170.212 0.795 20 5 ACBDHN O=[N+]([O-])CCNC[C@H]1C=CCC1 905409101 582648910 /nfs/dbraw/zinc/64/89/10/582648910.db2.gz FWDMVHZJUVQDPK-QMMMGPOBSA-N 0 3 170.212 0.819 20 5 ACBDHN C[C@@H](CCCCO)NCC[N+](=O)[O-] 905373823 582648938 /nfs/dbraw/zinc/64/89/38/582648938.db2.gz NQXAVPVHDDVRCM-QMMMGPOBSA-N 0 3 190.243 0.404 20 5 ACBDHN O=[N+]([O-])CCN[C@@H]1CC12CCC2 905415829 582648946 /nfs/dbraw/zinc/64/89/46/582648946.db2.gz QZFLNUUKIFCCIF-SSDOTTSWSA-N 0 3 170.212 0.795 20 5 ACBDHN O=[N+]([O-])CCNC[C@@H]1C=CCC1 905409100 582649046 /nfs/dbraw/zinc/64/90/46/582649046.db2.gz FWDMVHZJUVQDPK-MRVPVSSYSA-N 0 3 170.212 0.819 20 5 ACBDHN CCC[C@H](CCO)NCC[N+](=O)[O-] 905399312 582649050 /nfs/dbraw/zinc/64/90/50/582649050.db2.gz KLEXBPWSXAVEFJ-MRVPVSSYSA-N 0 3 190.243 0.404 20 5 ACBDHN CCC[C@H](O)CCNCC[N+](=O)[O-] 905590950 582650044 /nfs/dbraw/zinc/65/00/44/582650044.db2.gz UUPSLKAFMZHIFV-QMMMGPOBSA-N 0 3 190.243 0.404 20 5 ACBDHN CO[C@H]1C[C@H](NCC[N+](=O)[O-])C1 905398789 582649316 /nfs/dbraw/zinc/64/93/16/582649316.db2.gz KBDPBCURDKQQHB-LJGSYFOKSA-N 0 3 174.200 0.030 20 5 ACBDHN CCC[C@@H](O)CCNCC[N+](=O)[O-] 905590948 582650264 /nfs/dbraw/zinc/65/02/64/582650264.db2.gz UUPSLKAFMZHIFV-MRVPVSSYSA-N 0 3 190.243 0.404 20 5 ACBDHN O=[N+]([O-])CCNCC[C@H](O)C1CC1 905693184 582651670 /nfs/dbraw/zinc/65/16/70/582651670.db2.gz ZZPOABJYWAFASF-QMMMGPOBSA-N 0 3 188.227 0.014 20 5 ACBDHN O=[N+]([O-])CCNCC[C@@H](O)C1CC1 905693183 582651917 /nfs/dbraw/zinc/65/19/17/582651917.db2.gz ZZPOABJYWAFASF-MRVPVSSYSA-N 0 3 188.227 0.014 20 5 ACBDHN CC(COC(=O)CCCF)[N+](=O)[O-] 851037363 583187569 /nfs/dbraw/zinc/18/75/69/583187569.db2.gz UJFQVPNTFPAFQN-LURJTMIESA-N 0 3 193.174 0.945 20 5 ACBDHN CC(COC(=O)CCCF)[N+](=O)[O-] 851037364 583188403 /nfs/dbraw/zinc/18/84/03/583188403.db2.gz UJFQVPNTFPAFQN-ZCFIWIBFSA-N 0 3 193.174 0.945 20 5 ACBDHN N[C@@H](CCO)c1ccc([N+](=O)[O-])cc1 21304159 583386255 /nfs/dbraw/zinc/38/62/55/583386255.db2.gz ZEMUAYJJQCVVDF-VIFPVBQESA-N 0 3 196.206 0.977 20 5 ACBDHN CO[C@H](C)[C@H](C)NCC[N+](=O)[O-] 1336813514 1188838984 /nfs/dbraw/zinc/83/89/84/1188838984.db2.gz MEYCSVHEZJOOAJ-NKWVEPMBSA-N 0 3 176.216 0.276 20 5 ACBDHN CO[C@@H](C)[C@H](C)NCC[N+](=O)[O-] 1336813513 1188839055 /nfs/dbraw/zinc/83/90/55/1188839055.db2.gz MEYCSVHEZJOOAJ-BQBZGAKWSA-N 0 3 176.216 0.276 20 5 ACBDHN C[C@@H]1CCCN(CC[N+](=O)[O-])C1 307681632 697749235 /nfs/dbraw/zinc/74/92/35/697749235.db2.gz QCRGQHAQVBVSPB-MRVPVSSYSA-N 0 3 172.228 0.995 20 5 ACBDHN NCc1ccc([N+](=O)[O-])c(N)n1 21985815 169223102 /nfs/dbraw/zinc/22/31/02/169223102.db2.gz CRFMGVLFJMBIJW-UHFFFAOYSA-N 0 3 168.156 0.031 20 5 ACBDHN NCc1ccc([N+](=O)[O-])cn1 21985570 169223523 /nfs/dbraw/zinc/22/35/23/169223523.db2.gz YHXMPLXAZQRIAA-UHFFFAOYSA-N 0 3 153.141 0.449 20 5 ACBDHN NCc1ccncc1[N+](=O)[O-] 95756530 169225172 /nfs/dbraw/zinc/22/51/72/169225172.db2.gz WPOWHFXXQDTQGX-UHFFFAOYSA-N 0 3 153.141 0.449 20 5 ACBDHN Cc1cc(=O)n(CCN)cc1[N+](=O)[O-] 57832202 343338098 /nfs/dbraw/zinc/33/80/98/343338098.db2.gz XEFRSQOWNHZBEW-UHFFFAOYSA-N 0 3 197.194 0.024 20 5 ACBDHN Cc1cc(CN)ncc1[N+](=O)[O-] 82852577 343613903 /nfs/dbraw/zinc/61/39/03/343613903.db2.gz HKXIGEJPAFVYSK-UHFFFAOYSA-N 0 3 167.168 0.757 20 5 ACBDHN CC(C)[C@@H]1NC(=O)CCC1[N+](=O)[O-] 137867730 343987214 /nfs/dbraw/zinc/98/72/14/343987214.db2.gz ZOLKRALPGCLQMS-SVRRBLITSA-N 0 3 186.211 0.566 20 5 ACBDHN O=C1CCCC([N+](=O)[O-])C1 140136399 343998297 /nfs/dbraw/zinc/99/82/97/343998297.db2.gz UNMFMRCMHRWOBX-YFKPBYRVSA-N 0 3 143.142 0.775 20 5 ACBDHN O=C1CCCC([N+](=O)[O-])C1 140136546 343998534 /nfs/dbraw/zinc/99/85/34/343998534.db2.gz UNMFMRCMHRWOBX-RXMQYKEDSA-N 0 3 143.142 0.775 20 5 ACBDHN CN(C)CCn1cnc([N+](=O)[O-])c1 308302310 346284920 /nfs/dbraw/zinc/28/49/20/346284920.db2.gz LPSSUJLUDJGSST-UHFFFAOYSA-N 0 3 184.199 0.353 20 5 ACBDHN CC(C)[C@H]1NC(=O)CCC1[N+](=O)[O-] 306317918 351920266 /nfs/dbraw/zinc/92/02/66/351920266.db2.gz ZOLKRALPGCLQMS-POYBYMJQSA-N 0 3 186.211 0.566 20 5 ACBDHN CC(C)[C@H]1NC(=O)CCC1[N+](=O)[O-] 306317917 351920210 /nfs/dbraw/zinc/92/02/10/351920210.db2.gz ZOLKRALPGCLQMS-HTRCEHHLSA-N 0 3 186.211 0.566 20 5 ACBDHN CC(C)[C@@H]1NC(=O)CCC1[N+](=O)[O-] 306317920 351920263 /nfs/dbraw/zinc/92/02/63/351920263.db2.gz ZOLKRALPGCLQMS-XPUUQOCRSA-N 0 3 186.211 0.566 20 5 ACBDHN CN(C)CCn1ccc([N+](=O)[O-])n1 498050909 352162633 /nfs/dbraw/zinc/16/26/33/352162633.db2.gz ZHBFIVPMARWLTP-UHFFFAOYSA-N 0 3 184.199 0.353 20 5 ACBDHN CC(C)[C@H](C)[NH2+][C@@H](C)C(=O)N[O-] 393336237 629655214 /nfs/dbraw/zinc/65/52/14/629655214.db2.gz GMEGPWONYFSNAF-BQBZGAKWSA-N 0 3 174.244 0.514 20 5 ACBDHN CC(C)[C@@H](C)[NH2+][C@@H](C)C(=O)N[O-] 393336240 629655228 /nfs/dbraw/zinc/65/52/28/629655228.db2.gz GMEGPWONYFSNAF-RQJHMYQMSA-N 0 3 174.244 0.514 20 5 ACBDHN CC(C)[C@@H](C)[NH2+][C@H](C)C(=O)N[O-] 393336239 629655542 /nfs/dbraw/zinc/65/55/42/629655542.db2.gz GMEGPWONYFSNAF-RNFRBKRXSA-N 0 3 174.244 0.514 20 5 ACBDHN CC(C)[C@H](C)[NH2+][C@H](C)C(=O)N[O-] 393336238 629655744 /nfs/dbraw/zinc/65/57/44/629655744.db2.gz GMEGPWONYFSNAF-NKWVEPMBSA-N 0 3 174.244 0.514 20 5 ACBDHN C[C@@H]1CCN(CC[N+](=O)[O-])C1 306945154 629684997 /nfs/dbraw/zinc/68/49/97/629684997.db2.gz KCVKTDCQFZICNY-SSDOTTSWSA-N 0 3 158.201 0.605 20 5 ACBDHN CC1CCN(CC[N+](=O)[O-])CC1 307673067 629801207 /nfs/dbraw/zinc/80/12/07/629801207.db2.gz ZSRXEWGCQAJROU-UHFFFAOYSA-N 0 3 172.228 0.995 20 5 ACBDHN C[C@H]1CCCN(CC[N+](=O)[O-])C1 307681633 630079035 /nfs/dbraw/zinc/07/90/35/630079035.db2.gz QCRGQHAQVBVSPB-QMMMGPOBSA-N 0 3 172.228 0.995 20 5 ACBDHN C[C@H]1CCN(CC[N+](=O)[O-])C1 306945155 630139397 /nfs/dbraw/zinc/13/93/97/630139397.db2.gz KCVKTDCQFZICNY-ZETCQYMHSA-N 0 3 158.201 0.605 20 5 ACBDHN O=[N+]([O-])CCN1CCCC1 929211514 631086213 /nfs/dbraw/zinc/08/62/13/631086213.db2.gz JTAHBMXVVGDZAA-UHFFFAOYSA-N 0 3 144.174 0.359 20 5 ACBDHN O=[N+]([O-])CCN1C2CCC1CC2 929248592 631088399 /nfs/dbraw/zinc/08/83/99/631088399.db2.gz ZPEOVFHMMINCJG-UHFFFAOYSA-N 0 3 170.212 0.890 20 5 ACBDHN CN(CC[N+](=O)[O-])CC1CC1 929290416 631089026 /nfs/dbraw/zinc/08/90/26/631089026.db2.gz RXPQIZFYSYECLF-UHFFFAOYSA-N 0 3 158.201 0.605 20 5 ACBDHN CC(C)CN(C)CC[N+](=O)[O-] 929362199 631091120 /nfs/dbraw/zinc/09/11/20/631091120.db2.gz OGSKFDXPRMRFTO-UHFFFAOYSA-N 0 3 160.217 0.851 20 5 ACBDHN CCCN(C)CC[N+](=O)[O-] 929412470 631091757 /nfs/dbraw/zinc/09/17/57/631091757.db2.gz NWZQTODMIOZBHV-UHFFFAOYSA-N 0 3 146.190 0.605 20 5 ACBDHN CCCN(CC)CC[N+](=O)[O-] 929367015 631092893 /nfs/dbraw/zinc/09/28/93/631092893.db2.gz JQQXKLFKURJDTG-UHFFFAOYSA-N 0 3 160.217 0.995 20 5 ACBDHN CCN(CC[N+](=O)[O-])C(C)C 929316071 631092944 /nfs/dbraw/zinc/09/29/44/631092944.db2.gz QPBWHDUAZMXLRS-UHFFFAOYSA-N 0 3 160.217 0.993 20 5 ACBDHN COCC(C)(C)NCC[N+](=O)[O-] 929500332 631094197 /nfs/dbraw/zinc/09/41/97/631094197.db2.gz UQZMMAKSPATKRT-UHFFFAOYSA-N 0 3 176.216 0.278 20 5 ACBDHN COC[C@@H]1CCN(CC[N+](=O)[O-])C1 929693088 631100074 /nfs/dbraw/zinc/10/00/74/631100074.db2.gz MMMKDTVGFVIORR-MRVPVSSYSA-N 0 3 188.227 0.231 20 5 ACBDHN COC[C@H]1CCN(CC[N+](=O)[O-])C1 929693089 631098597 /nfs/dbraw/zinc/09/85/97/631098597.db2.gz MMMKDTVGFVIORR-QMMMGPOBSA-N 0 3 188.227 0.231 20 5 ACBDHN CC1(C)CCN(CC[N+](=O)[O-])C1 929748447 631098721 /nfs/dbraw/zinc/09/87/21/631098721.db2.gz JTKHNLIOIGDGSY-UHFFFAOYSA-N 0 3 172.228 0.995 20 5 ACBDHN CC1(C)[C@H]2CN(CC[N+](=O)[O-])C[C@H]21 929715989 631099048 /nfs/dbraw/zinc/09/90/48/631099048.db2.gz ZOYUEOMRSDADIT-OCAPTIKFSA-N 0 3 184.239 0.851 20 5 ACBDHN C[C@H]1CCCN1CC[N+](=O)[O-] 929754010 631099759 /nfs/dbraw/zinc/09/97/59/631099759.db2.gz IMMZZJJNUAGVCE-ZETCQYMHSA-N 0 3 158.201 0.747 20 5 ACBDHN C[C@@H]1CCCN1CC[N+](=O)[O-] 929754009 631099883 /nfs/dbraw/zinc/09/98/83/631099883.db2.gz IMMZZJJNUAGVCE-SSDOTTSWSA-N 0 3 158.201 0.747 20 5 ACBDHN CN(CCC1CC1)CC[N+](=O)[O-] 930060755 631105802 /nfs/dbraw/zinc/10/58/02/631105802.db2.gz LHPWDSUVHPQUOW-UHFFFAOYSA-N 0 3 172.228 0.995 20 5 ACBDHN CC[C@@H](C)N(CCO)CC[N+](=O)[O-] 930489530 631110697 /nfs/dbraw/zinc/11/06/97/631110697.db2.gz RZSHXWVBGWQDEK-MRVPVSSYSA-N 0 3 190.243 0.356 20 5 ACBDHN CC[C@H](C)N(CCO)CC[N+](=O)[O-] 930489531 631112115 /nfs/dbraw/zinc/11/21/15/631112115.db2.gz RZSHXWVBGWQDEK-QMMMGPOBSA-N 0 3 190.243 0.356 20 5 ACBDHN COCCCCN(C)CC[N+](=O)[O-] 930744634 631113234 /nfs/dbraw/zinc/11/32/34/631113234.db2.gz METULMGJOKCOLP-UHFFFAOYSA-N 0 3 190.243 0.622 20 5 ACBDHN CC[C@@H]1OCC[C@H]1NCC[N+](=O)[O-] 930703697 631113744 /nfs/dbraw/zinc/11/37/44/631113744.db2.gz DUFVMKGHLPHCNR-SFYZADRCSA-N 0 3 188.227 0.420 20 5 ACBDHN CN(CC[N+](=O)[O-])C(C)(C)C 930825729 631115295 /nfs/dbraw/zinc/11/52/95/631115295.db2.gz PUGAVXOEXMJKOT-UHFFFAOYSA-N 0 3 160.217 0.993 20 5 ACBDHN C[C@@H](O)[C@H]1CCCN1CC[N+](=O)[O-] 931022340 631118200 /nfs/dbraw/zinc/11/82/00/631118200.db2.gz LRKKIHSPBVLFAZ-HTQZYQBOSA-N 0 3 188.227 0.108 20 5 ACBDHN C[C@H](O)[C@H]1CCCN1CC[N+](=O)[O-] 931022341 631119029 /nfs/dbraw/zinc/11/90/29/631119029.db2.gz LRKKIHSPBVLFAZ-JGVFFNPUSA-N 0 3 188.227 0.108 20 5 ACBDHN O=[N+]([O-])CCN1C[C@H]2C[C@H]2C1 931710929 631127863 /nfs/dbraw/zinc/12/78/63/631127863.db2.gz WGLOEMADIYMUQN-KNVOCYPGSA-N 0 3 156.185 0.215 20 5 ACBDHN CSCC(C)(C)NCC[N+](=O)[O-] 934665833 631149366 /nfs/dbraw/zinc/14/93/66/631149366.db2.gz YVHPOYHXDAPXCW-UHFFFAOYSA-N 0 3 192.284 0.994 20 5 ACBDHN