smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+]CC[N+](=O)[O-])c1nccn1C 1120472800 757808451 /nfs/dbraw/zinc/80/84/51/757808451.db2.gz TVSPQSVZNMKPAJ-ZETCQYMHSA-N 1 2 198.226 0.347 20 5 ACBDLO C[C@@H]([NH2+]CC[N+](=O)[O-])c1nccn1C 1120472799 757809100 /nfs/dbraw/zinc/80/91/00/757809100.db2.gz TVSPQSVZNMKPAJ-SSDOTTSWSA-N 1 2 198.226 0.347 20 5 ACBDLO CC(C)N(C)CC[NH2+]CC[N+](=O)[O-] 1120577312 757811762 /nfs/dbraw/zinc/81/17/62/757811762.db2.gz WOMUOXPVFKNKBU-UHFFFAOYSA-N 1 2 189.259 0.193 20 5 ACBDLO O=[N+]([O-])CC[N@@H+]1CC[C@@H](F)C1 930603249 673946122 /nfs/dbraw/zinc/94/61/22/673946122.db2.gz JUXTUHBTJQBAIZ-ZCFIWIBFSA-N 1 2 162.164 0.307 20 5 ACBDLO O=[N+]([O-])CC[N@H+]1CC[C@@H](F)C1 930603249 673946124 /nfs/dbraw/zinc/94/61/24/673946124.db2.gz JUXTUHBTJQBAIZ-ZCFIWIBFSA-N 1 2 162.164 0.307 20 5 ACBDLO O=[N+]([O-])CC[N@@H+]1CC[C@H](F)C1 930603248 673946130 /nfs/dbraw/zinc/94/61/30/673946130.db2.gz JUXTUHBTJQBAIZ-LURJTMIESA-N 1 2 162.164 0.307 20 5 ACBDLO O=[N+]([O-])CC[N@H+]1CC[C@H](F)C1 930603248 673946132 /nfs/dbraw/zinc/94/61/32/673946132.db2.gz JUXTUHBTJQBAIZ-LURJTMIESA-N 1 2 162.164 0.307 20 5 ACBDLO Cc1n[nH]cc1C[N@H+](C)CC[N+](=O)[O-] 931414385 673948305 /nfs/dbraw/zinc/94/83/05/673948305.db2.gz ABQFTLAYVNWWLE-UHFFFAOYSA-N 1 2 198.226 0.427 20 5 ACBDLO Cc1n[nH]cc1C[N@@H+](C)CC[N+](=O)[O-] 931414385 673948308 /nfs/dbraw/zinc/94/83/08/673948308.db2.gz ABQFTLAYVNWWLE-UHFFFAOYSA-N 1 2 198.226 0.427 20 5 ACBDLO C[N@H+](CC[N+](=O)[O-])Cc1ccccn1 930615509 674055302 /nfs/dbraw/zinc/05/53/02/674055302.db2.gz QKVTXLADXVZWIA-UHFFFAOYSA-N 1 2 195.222 0.790 20 5 ACBDLO C[N@@H+](CC[N+](=O)[O-])Cc1ccccn1 930615509 674055305 /nfs/dbraw/zinc/05/53/05/674055305.db2.gz QKVTXLADXVZWIA-UHFFFAOYSA-N 1 2 195.222 0.790 20 5 ACBDLO Cc1ncc(C[NH2+]CC[N+](=O)[O-])o1 1335305490 1170353022 /nfs/dbraw/zinc/35/30/22/1170353022.db2.gz ZFXWQMJMWWLXIN-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO Cc1nocc1C[NH2+]CC[N+](=O)[O-] 1335426694 1170356943 /nfs/dbraw/zinc/35/69/43/1170356943.db2.gz VXAVJAVWUCYMCD-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO C[C@@H]([NH2+]CC[N+](=O)[O-])c1cnccn1 1336734545 1170378907 /nfs/dbraw/zinc/37/89/07/1170378907.db2.gz BPSCQLSPJFLIAZ-SSDOTTSWSA-N 1 2 196.210 0.404 20 5 ACBDLO Cc1ncoc1C[NH2+]CC[N+](=O)[O-] 1357261480 1170559900 /nfs/dbraw/zinc/55/99/00/1170559900.db2.gz JKNLZRGUGGFECC-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO CCN(CC)CC[NH2+]CC[N+](=O)[O-] 899855842 582563867 /nfs/dbraw/zinc/56/38/67/582563867.db2.gz KVMVSNAOWPPPOP-UHFFFAOYSA-N 1 2 189.259 0.195 20 5 ACBDLO Cc1cc(C[NH2+]CC[N+](=O)[O-])no1 899873101 582564559 /nfs/dbraw/zinc/56/45/59/582564559.db2.gz IGORFFONNBHNSY-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO Cc1nccc(C[NH2+]CC[N+](=O)[O-])n1 899873598 582564806 /nfs/dbraw/zinc/56/48/06/582564806.db2.gz SVIRUPTUTLMFKU-UHFFFAOYSA-N 1 2 196.210 0.151 20 5 ACBDLO O=[N+]([O-])CC[N@H+]1CCC[C@H](F)C1 902991463 582620412 /nfs/dbraw/zinc/62/04/12/582620412.db2.gz RTJFGAQVIVBYSK-ZETCQYMHSA-N 1 2 176.191 0.697 20 5 ACBDLO O=[N+]([O-])CC[N@@H+]1CCC[C@H](F)C1 902991463 582620410 /nfs/dbraw/zinc/62/04/10/582620410.db2.gz RTJFGAQVIVBYSK-ZETCQYMHSA-N 1 2 176.191 0.697 20 5 ACBDLO O=[N+]([O-])CC[N@H+]1CCC[C@@H](F)C1 902991462 582620695 /nfs/dbraw/zinc/62/06/95/582620695.db2.gz RTJFGAQVIVBYSK-SSDOTTSWSA-N 1 2 176.191 0.697 20 5 ACBDLO O=[N+]([O-])CC[N@@H+]1CCC[C@@H](F)C1 902991462 582620693 /nfs/dbraw/zinc/62/06/93/582620693.db2.gz RTJFGAQVIVBYSK-SSDOTTSWSA-N 1 2 176.191 0.697 20 5 ACBDLO O=[N+]([O-])CC[NH2+]Cc1nccs1 905050105 582641226 /nfs/dbraw/zinc/64/12/26/582641226.db2.gz NFNUHAHSNOUGJE-UHFFFAOYSA-N 1 2 187.224 0.509 20 5 ACBDLO Cc1cc(C[NH2+]CC[N+](=O)[O-])on1 905062717 582641927 /nfs/dbraw/zinc/64/19/27/582641927.db2.gz ZLQGWAYECPPGCY-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO CCc1cc(C[NH2+]CC[N+](=O)[O-])on1 905130958 582643170 /nfs/dbraw/zinc/64/31/70/582643170.db2.gz AQHNMTMPWHIQSM-UHFFFAOYSA-N 1 2 199.210 0.603 20 5 ACBDLO Cc1ocnc1C[NH2+]CC[N+](=O)[O-] 905188623 582643464 /nfs/dbraw/zinc/64/34/64/582643464.db2.gz JUVIOEHDUXUDOU-UHFFFAOYSA-N 1 2 185.183 0.349 20 5 ACBDLO Cc1cc(C[NH2+]CC[N+](=O)[O-])ncn1 905190737 582643756 /nfs/dbraw/zinc/64/37/56/582643756.db2.gz YRMUVBVTPXDSKJ-UHFFFAOYSA-N 1 2 196.210 0.151 20 5 ACBDLO O=[N+]([O-])CC[NH2+]Cc1ccon1 905149027 582643844 /nfs/dbraw/zinc/64/38/44/582643844.db2.gz QRNQAMZTGBRNGW-UHFFFAOYSA-N 1 2 171.156 0.041 20 5 ACBDLO O=[N+]([O-])CC[NH2+]Cc1ncccc1F 905180382 582644022 /nfs/dbraw/zinc/64/40/22/582644022.db2.gz PQFCOOHAYVGVOB-UHFFFAOYSA-N 1 2 199.185 0.587 20 5 ACBDLO O=[N+]([O-])CC[NH2+]Cc1cccc(F)n1 905179414 582644086 /nfs/dbraw/zinc/64/40/86/582644086.db2.gz JOLIMSVKSQOYHW-UHFFFAOYSA-N 1 2 199.185 0.587 20 5 ACBDLO O=[N+]([O-])CC[NH2+]Cc1ccc(F)cn1 905166806 582644525 /nfs/dbraw/zinc/64/45/25/582644525.db2.gz RBDHFPCAOOZDII-UHFFFAOYSA-N 1 2 199.185 0.587 20 5 ACBDLO CCc1nc(C[NH2+]CC[N+](=O)[O-])co1 905278104 582646624 /nfs/dbraw/zinc/64/66/24/582646624.db2.gz BORSSSRDSUHXCL-UHFFFAOYSA-N 1 2 199.210 0.603 20 5 ACBDLO CCn1ccnc1C[NH2+]CC[N+](=O)[O-] 905271132 582646743 /nfs/dbraw/zinc/64/67/43/582646743.db2.gz BCEGLUITPXKAIH-UHFFFAOYSA-N 1 2 198.226 0.269 20 5 ACBDLO CCn1ccc(C[NH2+]CC[N+](=O)[O-])n1 905287155 582646951 /nfs/dbraw/zinc/64/69/51/582646951.db2.gz YKHGXZLFJDAPFK-UHFFFAOYSA-N 1 2 198.226 0.269 20 5 ACBDLO Cn1cnc([N+](=O)[O-])c1-n1cc[nH+]c1 70162474 343476144 /nfs/dbraw/zinc/47/61/44/343476144.db2.gz VDCSFJRIBUVROU-UHFFFAOYSA-N 1 2 193.166 0.514 20 5 ACBDLO O=[N+]([O-])c1cnc(-n2cc[nH+]c2)nc1 82615579 343608131 /nfs/dbraw/zinc/60/81/31/343608131.db2.gz ZMKHRPMXDBQXMV-UHFFFAOYSA-N 1 2 191.150 0.571 20 5 ACBDLO CC(C)(C[NH+]1CCOCC1)[N+](=O)[O-] 32599721 166396459 /nfs/dbraw/zinc/39/64/59/166396459.db2.gz BDFPDRCEFZTSBZ-UHFFFAOYSA-N 1 2 188.227 0.374 20 5 ACBDLO C[C@H]1C[N@H+](CC[N+](=O)[O-])C[C@@H](C)O1 307455246 630079630 /nfs/dbraw/zinc/07/96/30/630079630.db2.gz XDHRFHDNJYRFCO-OCAPTIKFSA-N 1 2 188.227 0.372 20 5 ACBDLO C[C@H]1C[N@@H+](CC[N+](=O)[O-])C[C@@H](C)O1 307455246 630079636 /nfs/dbraw/zinc/07/96/36/630079636.db2.gz XDHRFHDNJYRFCO-OCAPTIKFSA-N 1 2 188.227 0.372 20 5 ACBDLO C[N@H+](Cn1cc([N+](=O)[O-])cn1)C1CC1 914784040 630775827 /nfs/dbraw/zinc/77/58/27/630775827.db2.gz SQTSOPOVSCCJDR-UHFFFAOYSA-N 1 2 196.210 0.843 20 5 ACBDLO C[N@@H+](Cn1cc([N+](=O)[O-])cn1)C1CC1 914784040 630775831 /nfs/dbraw/zinc/77/58/31/630775831.db2.gz SQTSOPOVSCCJDR-UHFFFAOYSA-N 1 2 196.210 0.843 20 5 ACBDLO CC1(C)C[N@H+](CC[N+](=O)[O-])CCO1 306668540 630789335 /nfs/dbraw/zinc/78/93/35/630789335.db2.gz KKPPEAGEKWIQOD-UHFFFAOYSA-N 1 2 188.227 0.374 20 5 ACBDLO CC1(C)C[N@@H+](CC[N+](=O)[O-])CCO1 306668540 630789338 /nfs/dbraw/zinc/78/93/38/630789338.db2.gz KKPPEAGEKWIQOD-UHFFFAOYSA-N 1 2 188.227 0.374 20 5 ACBDLO C[N@H+](CC[N+](=O)[O-])Cc1ccoc1 929328481 631091645 /nfs/dbraw/zinc/09/16/45/631091645.db2.gz SPPOJZYVLHEVRA-UHFFFAOYSA-N 1 2 184.195 0.988 20 5 ACBDLO C[N@@H+](CC[N+](=O)[O-])Cc1ccoc1 929328481 631091651 /nfs/dbraw/zinc/09/16/51/631091651.db2.gz SPPOJZYVLHEVRA-UHFFFAOYSA-N 1 2 184.195 0.988 20 5 ACBDLO O=[N+]([O-])CC[N@@H+]1CCc2cn[nH]c2C1 930070011 631106148 /nfs/dbraw/zinc/10/61/48/631106148.db2.gz UBSZKYGCUMDYNI-UHFFFAOYSA-N 1 2 196.210 0.045 20 5 ACBDLO O=[N+]([O-])CC[N@H+]1CCc2cn[nH]c2C1 930070011 631106150 /nfs/dbraw/zinc/10/61/50/631106150.db2.gz UBSZKYGCUMDYNI-UHFFFAOYSA-N 1 2 196.210 0.045 20 5 ACBDLO C[C@H]([NH2+]CC[N+](=O)[O-])c1ccn(C)n1 930703823 631113364 /nfs/dbraw/zinc/11/33/64/631113364.db2.gz KPIHUBFNBJQWHU-ZETCQYMHSA-N 1 2 198.226 0.347 20 5 ACBDLO C[C@@H]([NH2+]CC[N+](=O)[O-])c1ccn(C)n1 930703822 631114287 /nfs/dbraw/zinc/11/42/87/631114287.db2.gz KPIHUBFNBJQWHU-SSDOTTSWSA-N 1 2 198.226 0.347 20 5 ACBDLO