smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=Cc1c[nH]c2c(O)c(=O)ccc-2c1 685937631 537811986 /nfs/dbraw/zinc/81/19/86/537811986.db2.gz MHFXTNBZNBAXMU-UHFFFAOYSA-N 0 0 189.170 1.459 40 10 ADCBRN O=Cc1c[nH]c2cc(=O)c(O)cc-2c1 685937538 537812231 /nfs/dbraw/zinc/81/22/31/537812231.db2.gz JHRABRZGFCMUEL-UHFFFAOYSA-N 0 0 189.170 1.459 40 10 ADCBRN Nc1ccc(CF)cc1 107262396 537959022 /nfs/dbraw/zinc/95/90/22/537959022.db2.gz GQUYVFDFOHPQSW-UHFFFAOYSA-N 0 0 125.146 1.738 40 10 ADCBRN Nc1ccc(CC2COC(=O)N2)cc1 1560407557 1170662633 /nfs/dbraw/zinc/66/26/33/1170662633.db2.gz RMBJROYRHROLGR-UHFFFAOYSA-N 0 0 191.210 1.083 40 10 ADCBRN Cc1ccc([C@H]([NH3+])CC(=O)[O-])c(O)c1 44216818 572369219 /nfs/dbraw/zinc/36/92/19/572369219.db2.gz VLXPFXNUEXUCAP-MRVPVSSYSA-N 0 0 195.218 1.175 40 10 ADCBRN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])c(O)c1 44216820 572371127 /nfs/dbraw/zinc/37/11/27/572371127.db2.gz VLXPFXNUEXUCAP-QMMMGPOBSA-N 0 0 195.218 1.175 40 10 ADCBRN C[C@H]1SCCC1=S 201441598 487017407 /nfs/dbraw/zinc/01/74/07/487017407.db2.gz VEAZROFVQBXUOU-SCSAIBSYSA-N 0 0 132.253 1.882 40 10 ADCBRN CC(C)[C@H](O)COc1ccc(N)cc1 238212948 491045736 /nfs/dbraw/zinc/04/57/36/491045736.db2.gz KUFGYTQTDGFTNZ-LLVKDONJSA-N 0 0 195.262 1.665 40 10 ADCBRN COC(=O)c1cc(O)c(O)c(F)c1 224797323 1188787568 /nfs/dbraw/zinc/78/75/68/1188787568.db2.gz WSVCAHMJHGERKT-UHFFFAOYSA-N 0 0 186.138 1.024 40 10 ADCBRN CC(C)C(=O)C(=O)c1ccc(N)cc1 1638526 342953430 /nfs/dbraw/zinc/95/34/30/342953430.db2.gz QJWNFIBKLKRQAP-UHFFFAOYSA-N 0 0 191.230 1.677 40 10 ADCBRN Cc1cc(O)c(O)cc1O 2004396 342966251 /nfs/dbraw/zinc/96/62/51/342966251.db2.gz QKGQHTCUNGPCIA-UHFFFAOYSA-N 0 0 140.138 1.112 40 10 in-vitro ADCBRN C[NH+](C)Cc1cc(F)c(F)cc1[O-] 2540263 342975937 /nfs/dbraw/zinc/97/59/37/342975937.db2.gz VVNLJNPGCNVLMC-UHFFFAOYSA-N 0 0 187.189 1.732 40 10 ADCBRN CC1(C)[C@@H]2CC[C@H]1C(=O)C2=O 17887416 343047516 /nfs/dbraw/zinc/04/75/16/343047516.db2.gz KXJVWNBVRRZEHH-OLQVQODUSA-N 0 0 152.193 1.191 40 10 ADCBRN CN(C)/N=N/c1cccnc1 16926080 343044662 /nfs/dbraw/zinc/04/46/62/343044662.db2.gz IDRFBGHJCGDXRW-MDZDMXLPSA-N 0 0 150.185 1.642 40 10 ADCBRN CN/N=N\c1ccc([N+](=O)[O-])cc1 18192641 343048416 /nfs/dbraw/zinc/04/84/16/343048416.db2.gz BDSNQOSDUXHMCI-UHFFFAOYSA-N 0 0 180.167 1.813 40 10 ADCBRN CC[C@H](NN)c1ccccc1O 19384598 343053988 /nfs/dbraw/zinc/05/39/88/343053988.db2.gz RSGIXYBZMKVMEU-QMMMGPOBSA-N 0 0 166.224 1.307 40 10 ADCBRN CCC(C)=C1SC(=S)NC1=O 33247752 343104257 /nfs/dbraw/zinc/10/42/57/343104257.db2.gz KYHPVTRYVXMKSZ-PLNGDYQASA-N 0 0 187.289 1.818 40 10 ADCBRN CN1CCO[C@@H]1c1ccccc1O 59942366 343349389 /nfs/dbraw/zinc/34/93/89/343349389.db2.gz VOYYOKKUZFMQPX-SNVBAGLBSA-N 0 0 179.219 1.353 40 10 ADCBRN C/C(=C\c1ccc(O)c(O)c1)[N+](=O)[O-] 13823374 166051857 /nfs/dbraw/zinc/05/18/57/166051857.db2.gz CBBBJLQAIWVLBM-GQCTYLIASA-N 0 0 195.174 1.735 40 10 in-vivo ADCBRN CC=C1SC(=S)NC1=O 16892172 166066348 /nfs/dbraw/zinc/06/63/48/166066348.db2.gz WERNCCVZMCGANB-NSCUHMNNSA-N 0 0 159.235 1.038 40 10 ADCBRN CC=C1SC(=S)NC1=O 1673393 166066484 /nfs/dbraw/zinc/06/64/84/166066484.db2.gz WERNCCVZMCGANB-IHWYPQMZSA-N 0 0 159.235 1.038 40 10 ADCBRN CN=NNc1ccc(C(N)=O)cc1 18011402 166072787 /nfs/dbraw/zinc/07/27/87/166072787.db2.gz OCUUHWNHDIMWCD-UHFFFAOYSA-N 0 0 178.195 1.194 40 10 ADCBRN C=Cc1ccc(O)c(O)c1 896083 166222429 /nfs/dbraw/zinc/22/24/29/166222429.db2.gz FBTSUTGMWBDAAC-UHFFFAOYSA-N 0 0 136.150 1.741 40 10 biogenic,in-vitro ADCBRN C=Cc1cccc(O)c1O 896602 166223427 /nfs/dbraw/zinc/22/34/27/166223427.db2.gz PAPAWUGOOGNNAR-UHFFFAOYSA-N 0 0 136.150 1.741 40 10 in-vitro ADCBRN CC(=O)Cc1ccc(N)cc1 2579044 166247072 /nfs/dbraw/zinc/24/70/72/166247072.db2.gz BCBCQECJIGMFJF-UHFFFAOYSA-N 0 0 149.193 1.400 40 10 ADCBRN CC(=O)N(c1ccc(N)cc1)C1CC1 45820213 166254718 /nfs/dbraw/zinc/25/47/18/166254718.db2.gz POARDALZIITFTP-UHFFFAOYSA-N 0 0 190.246 1.784 40 10 in-vitro ADCBRN CC(=O)c1cc(O)c(O)cc1C 104458322 166318952 /nfs/dbraw/zinc/31/89/52/166318952.db2.gz KJPSGEGZFHEACU-UHFFFAOYSA-N 0 0 166.176 1.609 40 10 ADCBRN CC1(C)C(=O)C(=O)[C@H]2CCCC[C@H]21 1727926 166665910 /nfs/dbraw/zinc/66/59/10/166665910.db2.gz SZQUHNBYDYDHDW-JGVFFNPUSA-N 0 0 180.247 1.971 40 10 ADCBRN CCC=S 64633840 166815189 /nfs/dbraw/zinc/81/51/89/166815189.db2.gz UXBLKIPIXRLLBH-UHFFFAOYSA-N 0 0 74.148 1.396 40 10 ADCBRN CCCC(=O)c1cc(O)c(O)c(O)c1 1676258 166835492 /nfs/dbraw/zinc/83/54/92/166835492.db2.gz KFUVJFWTFJUUSA-UHFFFAOYSA-N 0 0 196.202 1.786 40 10 ADCBRN CCCNC(=O)Cc1ccc(N)cc1 20154919 166977186 /nfs/dbraw/zinc/97/71/86/166977186.db2.gz RQMNUKRQBNSWIV-UHFFFAOYSA-N 0 0 192.262 1.338 40 10 ADCBRN CCCOC(=O)Cc1ccc(N)cc1 20154893 167010503 /nfs/dbraw/zinc/01/05/03/167010503.db2.gz VQLWJKOPKVYRGB-UHFFFAOYSA-N 0 0 193.246 1.765 40 10 ADCBRN CCN(CC)/N=N/c1ccc[n+]([O-])c1 18044859 167160155 /nfs/dbraw/zinc/16/01/55/167160155.db2.gz UCVSLVBFOZCKQJ-ZHACJKMWSA-N 0 0 194.238 1.661 40 10 ADCBRN CCN=NCC 256736311 167231688 /nfs/dbraw/zinc/23/16/88/167231688.db2.gz INTMMHZKGCDQGT-UHFFFAOYSA-N 0 0 86.138 1.478 40 10 ADCBRN CCNC(=O)CCc1ccc(N)cc1 20221050 167233196 /nfs/dbraw/zinc/23/31/96/167233196.db2.gz VNCKMSBCVIVYGY-UHFFFAOYSA-N 0 0 192.262 1.338 40 10 ADCBRN CC[NH2+]Cc1cc(C(=O)[O-])ccc1O 96530257 167273430 /nfs/dbraw/zinc/27/34/30/167273430.db2.gz UNDGJHJWIQFZCW-UHFFFAOYSA-N 0 0 195.218 1.200 40 10 ADCBRN CC[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] 2512375 167274722 /nfs/dbraw/zinc/27/47/22/167274722.db2.gz BXQBOFZTTUXRNK-UHFFFAOYSA-N 0 0 196.206 1.410 40 10 in-vitro ADCBRN CCNc1ccc(O)c(O)c1 71619016 167310808 /nfs/dbraw/zinc/31/08/08/167310808.db2.gz HYUIDAKMNFQPTI-UHFFFAOYSA-N 0 0 153.181 1.530 40 10 ADCBRN CCOC(=O)c1c(O)csc1N 8227786 167366204 /nfs/dbraw/zinc/36/62/04/167366204.db2.gz MWNFUBNNWKPURP-UHFFFAOYSA-N 0 0 187.220 1.213 40 10 ADCBRN CCOC(=O)C1=CSCC1=O 39471572 167375373 /nfs/dbraw/zinc/37/53/73/167375373.db2.gz SIQNJHUATSQPLL-UHFFFAOYSA-N 0 0 172.205 1.630 40 10 ADCBRN CC[C@@H](NN)c1cc(O)ccc1O 104557767 167532007 /nfs/dbraw/zinc/53/20/07/167532007.db2.gz MAMIHYGETZRUEN-MRVPVSSYSA-N 0 0 182.223 1.012 40 10 ADCBRN CC[C@@H](NN)c1cc(C)ccc1O 104565738 167532416 /nfs/dbraw/zinc/53/24/16/167532416.db2.gz FPDJBUGRJKPKDJ-SECBINFHSA-N 0 0 180.251 1.615 40 10 ADCBRN CC[C@H](NN)c1cc(C)ccc1O 104565733 167665443 /nfs/dbraw/zinc/66/54/43/167665443.db2.gz FPDJBUGRJKPKDJ-VIFPVBQESA-N 0 0 180.251 1.615 40 10 ADCBRN CN(C)/N=N\c1ccccc1C(N)=O 100374470 167820779 /nfs/dbraw/zinc/82/07/79/167820779.db2.gz BPIUKMIZYGZZRF-QXMHVHEDSA-N 0 0 192.222 1.346 40 10 ADCBRN CN(C)/N=N/c1ccc(C(N)=O)cc1 17355005 167820806 /nfs/dbraw/zinc/82/08/06/167820806.db2.gz NRVPCDAKWQWYRU-VAWYXSNFSA-N 0 0 192.222 1.346 40 10 ADCBRN CN(C)/N=N\c1ccc(NC=O)cc1 104193274 167820904 /nfs/dbraw/zinc/82/09/04/167820904.db2.gz JYMLVQVXQJFHRZ-QXMHVHEDSA-N 0 0 192.222 1.815 40 10 ADCBRN CN(C)C(=S)Oc1ccc(N)cc1 5011217 167828647 /nfs/dbraw/zinc/82/86/47/167828647.db2.gz AXQZHOIJKQWNIR-UHFFFAOYSA-N 0 0 196.275 1.494 40 10 ADCBRN C[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] 1644058 168015808 /nfs/dbraw/zinc/01/58/08/168015808.db2.gz GBBPFSWFIBWIHC-UHFFFAOYSA-N 0 0 182.179 1.020 40 10 ADCBRN C[NH2+]Cc1ccc(Cl)cc1[O-] 3851243 168018560 /nfs/dbraw/zinc/01/85/60/168018560.db2.gz FRXUCMVGZWTKPF-UHFFFAOYSA-N 0 0 171.627 1.765 40 10 ADCBRN COC(O)=C1C=C[N+](C)=CC1=S 17111300 168074395 /nfs/dbraw/zinc/07/43/95/168074395.db2.gz NSQJFJJVXJVFCR-UHFFFAOYSA-O 0 0 184.240 1.013 40 10 ADCBRN COC(=O)/C=C\c1ccc(O)c(O)c1 13549916 168078503 /nfs/dbraw/zinc/07/85/03/168078503.db2.gz OCNYGKNIVPVPPX-HYXAFXHYSA-N 0 0 194.186 1.284 40 10 ADCBRN COC(=O)[C@@H](C)Oc1ccc(N)cc1 31896785 168104956 /nfs/dbraw/zinc/10/49/56/168104956.db2.gz ZVSWNRLLGFXPRF-SSDOTTSWSA-N 0 0 195.218 1.209 40 10 ADCBRN COC(=O)[C@H](C)Oc1ccc(N)cc1 31896789 168117981 /nfs/dbraw/zinc/11/79/81/168117981.db2.gz ZVSWNRLLGFXPRF-ZETCQYMHSA-N 0 0 195.218 1.209 40 10 ADCBRN COC(=O)C1=C(C)SCC1=O 85223765 168126573 /nfs/dbraw/zinc/12/65/73/168126573.db2.gz OWTVSGXLWIBBPO-UHFFFAOYSA-N 0 0 172.205 1.549 40 10 ADCBRN COC(=O)c1cc(C)cc(O)c1O 36377883 168126767 /nfs/dbraw/zinc/12/67/67/168126767.db2.gz JITDCMMXDJBYBC-UHFFFAOYSA-N 0 0 182.175 1.193 40 10 ADCBRN COC(Cc1ccc(N)cc1)OC 35635964 168142542 /nfs/dbraw/zinc/14/25/42/168142542.db2.gz VMTBZWCYAQYHBL-UHFFFAOYSA-N 0 0 181.235 1.430 40 10 in-vitro ADCBRN COCC(C)=S 202371947 168150053 /nfs/dbraw/zinc/15/00/53/168150053.db2.gz LYSQEBONHZEHJG-UHFFFAOYSA-N 0 0 104.174 1.023 40 10 ADCBRN COC[C@H]([NH3+])c1ccc(F)cc1[O-] 97758859 168190640 /nfs/dbraw/zinc/19/06/40/168190640.db2.gz SYBFXMZDBNUWEH-QMMMGPOBSA-N 0 0 185.198 1.178 40 10 ADCBRN CO[C@H]1OC(=O)C(Cl)=C1N=[N+]=[N-] 8655204 168220792 /nfs/dbraw/zinc/22/07/92/168220792.db2.gz VMOMRLSTAQQFAS-YFKPBYRVSA-N 0 0 189.558 1.276 40 10 ADCBRN COc1c(C(C)=O)ccc(O)c1O 2573893 168223431 /nfs/dbraw/zinc/22/34/31/168223431.db2.gz YQFVHMURFLVSHG-UHFFFAOYSA-N 0 0 182.175 1.309 40 10 ADCBRN COc1cc(/C=C/CO)cc(O)c1O 1532484 168226625 /nfs/dbraw/zinc/22/66/25/168226625.db2.gz NPNAJGCZQBQWQZ-NSCUHMNNSA-N 0 0 196.202 1.112 40 10 in-man ADCBRN COc1cc(O)c(C(C)=O)c(O)c1O 1678786 168237086 /nfs/dbraw/zinc/23/70/86/168237086.db2.gz JPWHIKGTYNGPEN-UHFFFAOYSA-N 0 0 198.174 1.015 40 10 ADCBRN COc1ccc(N2CCC(=O)C2)cc1 34260445 168253525 /nfs/dbraw/zinc/25/35/25/168253525.db2.gz ZULKOUSIUHKMAZ-UHFFFAOYSA-N 0 0 191.230 1.474 40 10 ADCBRN COc1ccc(N2CCCC2)c(N)c1 8701841 168254018 /nfs/dbraw/zinc/25/40/18/168254018.db2.gz AAWMQZVUZLHYDM-UHFFFAOYSA-N 0 0 192.262 1.878 40 10 ADCBRN COc1ccc(N(C)C)cc1[N+](=O)[O-] 202889332 168254873 /nfs/dbraw/zinc/25/48/73/168254873.db2.gz HADXGOYZAMVEGY-UHFFFAOYSA-N 0 0 196.206 1.669 40 10 ADCBRN COc1ccc(N(C)C)c([N+](=O)[O-])c1 38434881 168254923 /nfs/dbraw/zinc/25/49/23/168254923.db2.gz KSVTUPVNIVTQBR-UHFFFAOYSA-N 0 0 196.206 1.669 40 10 ADCBRN CSCC(=O)c1ccc(O)c(O)c1 34133121 168299028 /nfs/dbraw/zinc/29/90/28/168299028.db2.gz QCNZQIFOEXLRDS-UHFFFAOYSA-N 0 0 198.243 1.644 40 10 ADCBRN CSc1ncc(N)s1 32914948 168316933 /nfs/dbraw/zinc/31/69/33/168316933.db2.gz OCQRNFCYOLVQSW-UHFFFAOYSA-N 0 0 146.240 1.447 40 10 ADCBRN C[C@@H](NN)c1ccc(N(C)C)cc1 37902553 168382912 /nfs/dbraw/zinc/38/29/12/168382912.db2.gz ZRBKEBUTQDZXTP-MRVPVSSYSA-N 0 0 179.267 1.277 40 10 ADCBRN C[C@@H](NN)c1cc(Cl)ccc1O 104562319 168383578 /nfs/dbraw/zinc/38/35/78/168383578.db2.gz MOAYYUAHJBGRCY-RXMQYKEDSA-N 0 0 186.642 1.570 40 10 ADCBRN C[C@@H]1CC(=O)Oc2cc(O)c(O)cc21 5004125 168410884 /nfs/dbraw/zinc/41/08/84/168410884.db2.gz BGDCPBIFJNQUHN-RXMQYKEDSA-N 0 0 194.186 1.510 40 10 ADCBRN C[C@H]1CC(=CN=[N+]=[N-])C(=O)O1 6480800 168593443 /nfs/dbraw/zinc/59/34/43/168593443.db2.gz LJGZFBZEVMHKPI-BNWFAOCJSA-N 0 0 153.141 1.516 40 10 ADCBRN Cc1c(/N=N\N(C)C)cc[n+]([O-])c1C 104188625 168705378 /nfs/dbraw/zinc/70/53/78/168705378.db2.gz FZLNNOSUGLWXDB-KHPPLWFESA-N 0 0 194.238 1.497 40 10 ADCBRN Cc1ccc(-c2cc(N)n[nH]2)n1C 225970750 168793451 /nfs/dbraw/zinc/79/34/51/168793451.db2.gz AOMLGIXCIBPNNC-UHFFFAOYSA-N 0 0 176.223 1.306 40 10 ADCBRN Cc1ccc(O)c([C@@H]([NH3+])CC(=O)[O-])c1 44197146 168829853 /nfs/dbraw/zinc/82/98/53/168829853.db2.gz ABIMHPOXNOAVDA-QMMMGPOBSA-N 0 0 195.218 1.175 40 10 ADCBRN Cc1cccc([C@@H]([NH3+])CC(=O)[O-])c1O 44197153 168872457 /nfs/dbraw/zinc/87/24/57/168872457.db2.gz YYHMTKAWAGRLSM-QMMMGPOBSA-N 0 0 195.218 1.175 40 10 ADCBRN Cc1noc2c1C(=O)C(=O)C(C)(C)C2 3172201 169003481 /nfs/dbraw/zinc/00/34/81/169003481.db2.gz RZGWONFAZAEZOX-UHFFFAOYSA-N 0 0 193.202 1.317 40 10 ADCBRN Cc1occc1-c1cc(N)n[nH]1 19470128 169008963 /nfs/dbraw/zinc/00/89/63/169008963.db2.gz QCYKAHHHXZBTIF-UHFFFAOYSA-N 0 0 163.180 1.560 40 10 ADCBRN N#CN[N+](=O)c1ccc(C(=O)[O-])cc1 43379696 169091042 /nfs/dbraw/zinc/09/10/42/169091042.db2.gz LDRFVNKBORCKQS-KHPPLWFESA-N 0 0 191.146 1.460 40 10 ADCBRN NC(=O)/N=N\c1ccccc1 104256198 169146870 /nfs/dbraw/zinc/14/68/70/169146870.db2.gz VINUDYBFITYSGJ-KTKRTIGZSA-N 0 0 149.153 1.849 40 10 ADCBRN [NH3+]Cc1cc(F)c(F)cc1[O-] 199555088 169220134 /nfs/dbraw/zinc/22/01/34/169220134.db2.gz IEZTTXWIPNNLCA-UHFFFAOYSA-N 0 0 159.135 1.129 40 10 ADCBRN NNCc1c(O)ccc2ccccc12 89211799 169236561 /nfs/dbraw/zinc/23/65/61/169236561.db2.gz LHLOQXNUIPWNGT-UHFFFAOYSA-N 0 0 188.230 1.509 40 10 ADCBRN NNCc1cc(Cl)ccc1O 83251920 169236895 /nfs/dbraw/zinc/23/68/95/169236895.db2.gz LXQNFFMPPLFBSS-UHFFFAOYSA-N 0 0 172.615 1.009 40 10 ADCBRN [NH3+][C@@H](CC(=O)[O-])c1cc(F)ccc1O 44197108 169242741 /nfs/dbraw/zinc/24/27/41/169242741.db2.gz LLPUMUAWJFTJCA-ZETCQYMHSA-N 0 0 199.181 1.006 40 10 ADCBRN N[C@@H](c1ccccc1O)C(F)(F)F 66352304 169249796 /nfs/dbraw/zinc/24/97/96/169249796.db2.gz CAJCNRNFQRHXOB-ZETCQYMHSA-N 0 0 191.152 1.954 40 10 ADCBRN N[C@H](c1ccccc1O)C(F)(F)F 66352306 169269207 /nfs/dbraw/zinc/26/92/07/169269207.db2.gz CAJCNRNFQRHXOB-SSDOTTSWSA-N 0 0 191.152 1.954 40 10 ADCBRN Nc1cc2ccccc2c(O)c1O 1599710 169289057 /nfs/dbraw/zinc/28/90/57/169289057.db2.gz AWYGNCJFNAYWMV-UHFFFAOYSA-N 0 0 175.187 1.833 40 10 ADCBRN Nc1ccc(CC2COC2)cc1 257198130 169291434 /nfs/dbraw/zinc/29/14/34/169291434.db2.gz UFHPPIQCTKRGBN-UHFFFAOYSA-N 0 0 163.220 1.458 40 10 ADCBRN Nc1ccc(CCn2cccn2)cc1 35677209 169291621 /nfs/dbraw/zinc/29/16/21/169291621.db2.gz RBDNQAPPFGUXPO-UHFFFAOYSA-N 0 0 187.246 1.708 40 10 ADCBRN Nc1ccc(OCCCCO)cc1 39645351 169292239 /nfs/dbraw/zinc/29/22/39/169292239.db2.gz LIHAMVBUNFGEAW-UHFFFAOYSA-N 0 0 181.235 1.420 40 10 ADCBRN Nc1ccc(NC[C@H]2CCCO2)cc1 5606174 169292732 /nfs/dbraw/zinc/29/27/32/169292732.db2.gz WPYPITRUPFKTLT-LLVKDONJSA-N 0 0 192.262 1.860 40 10 ADCBRN Nc1ccc(OCc2ncon2)cc1 38055848 169292969 /nfs/dbraw/zinc/29/29/69/169292969.db2.gz KJWPIFSGPGXSJL-UHFFFAOYSA-N 0 0 191.190 1.231 40 10 ADCBRN Nc1ccc(N2CC[C@H](CO)C2)cc1 96526625 169293208 /nfs/dbraw/zinc/29/32/08/169293208.db2.gz PMKZIUSDKOOKMP-VIFPVBQESA-N 0 0 192.262 1.087 40 10 ADCBRN Nc1ccc(NC[C@@H]2CCCO2)cc1 5544084 169293233 /nfs/dbraw/zinc/29/32/33/169293233.db2.gz WPYPITRUPFKTLT-NSHDSACASA-N 0 0 192.262 1.860 40 10 ADCBRN Nc1ccc(N2CC[C@@H](CO)C2)cc1 96526627 169293277 /nfs/dbraw/zinc/29/32/77/169293277.db2.gz PMKZIUSDKOOKMP-SECBINFHSA-N 0 0 192.262 1.087 40 10 ADCBRN Nc1ccc(OCc2nnco2)cc1 165520261 169293300 /nfs/dbraw/zinc/29/33/00/169293300.db2.gz DSJUNBDDPDLWLI-UHFFFAOYSA-N 0 0 191.190 1.231 40 10 ADCBRN Nc1ccc(N2CCC[C@H]2CO)cc1 58641736 169293302 /nfs/dbraw/zinc/29/33/02/169293302.db2.gz JKNODKXGKFKOCM-NSHDSACASA-N 0 0 192.262 1.230 40 10 ADCBRN Nc1ccc(N2CCC[C@@H]2CO)cc1 58641734 169293324 /nfs/dbraw/zinc/29/33/24/169293324.db2.gz JKNODKXGKFKOCM-LLVKDONJSA-N 0 0 192.262 1.230 40 10 ADCBRN Nc1ccc2c(ccn2CCCO)c1 43444283 169295011 /nfs/dbraw/zinc/29/50/11/169295011.db2.gz HIMMPEUTMHRCPH-UHFFFAOYSA-N 0 0 190.246 1.606 40 10 ADCBRN Nc1ccnc2c1C(=O)c1ccccc1-2 36064640 169300885 /nfs/dbraw/zinc/30/08/85/169300885.db2.gz XLBASSHHEKJMNR-UHFFFAOYSA-N 0 0 196.209 1.875 40 10 ADCBRN Nc1sccc1C(=O)C1CC1 75491367 169312834 /nfs/dbraw/zinc/31/28/34/169312834.db2.gz UXGCJKNLOSFLFS-UHFFFAOYSA-N 0 0 167.233 1.923 40 10 ADCBRN O=C(C(=O)C(F)(F)F)C(F)(F)F 4265862 169316221 /nfs/dbraw/zinc/31/62/21/169316221.db2.gz ZMIDKLPSOSQFSX-UHFFFAOYSA-N 0 0 194.030 1.249 40 10 ADCBRN O=C1C(=O)[C@@H]2CC[C@H]1c1ccccc12 101047641 169365798 /nfs/dbraw/zinc/36/57/98/169365798.db2.gz DSDLMLZIMHBXQJ-AOOOYVTPSA-N 0 0 186.210 1.799 40 10 ADCBRN O=C1CCC(=O)c2c(O)ccc(O)c21 17111188 169369587 /nfs/dbraw/zinc/36/95/87/169369587.db2.gz HQFIIOPDBQMRIE-UHFFFAOYSA-N 0 0 192.170 1.257 40 10 in-vitro ADCBRN O=C1CCC(=O)c2ccccc21 100258222 169369758 /nfs/dbraw/zinc/36/97/58/169369758.db2.gz ZWGGJMFMHQHTFR-UHFFFAOYSA-N 0 0 160.172 1.846 40 10 ADCBRN O=C1CCCC[C@@H]2C[C@H]2C1=O 1767571 169370277 /nfs/dbraw/zinc/37/02/77/169370277.db2.gz ZTPKBBAAWOHZKL-RNFRBKRXSA-N 0 0 152.193 1.335 40 10 ADCBRN O=C1CCCC[C@@H]2C[C@@H]2C1=O 1767567 169370974 /nfs/dbraw/zinc/37/09/74/169370974.db2.gz ZTPKBBAAWOHZKL-RQJHMYQMSA-N 0 0 152.193 1.335 40 10 ADCBRN O=C1CCCC[C@H]2C[C@H]2C1=O 1767573 169371619 /nfs/dbraw/zinc/37/16/19/169371619.db2.gz ZTPKBBAAWOHZKL-NKWVEPMBSA-N 0 0 152.193 1.335 40 10 ADCBRN O=C1CCCC[C@H]2C[C@@H]2C1=O 1767570 169371691 /nfs/dbraw/zinc/37/16/91/169371691.db2.gz ZTPKBBAAWOHZKL-BQBZGAKWSA-N 0 0 152.193 1.335 40 10 ADCBRN O=C1CCCN1Cc1ccccc1O 395945 169372056 /nfs/dbraw/zinc/37/20/56/169372056.db2.gz QRONVUHZUKVZNC-UHFFFAOYSA-N 0 0 191.230 1.515 40 10 ADCBRN O=C1CC[C@@H](c2ccccc2O)N1 39398264 169375302 /nfs/dbraw/zinc/37/53/02/169375302.db2.gz XHEVMCJIBQLGMA-QMMMGPOBSA-N 0 0 177.203 1.343 40 10 ADCBRN O=C1CC[C@H](c2ccccc2O)N1 39398265 169376217 /nfs/dbraw/zinc/37/62/17/169376217.db2.gz XHEVMCJIBQLGMA-MRVPVSSYSA-N 0 0 177.203 1.343 40 10 ADCBRN O=C1CSC(=S)N1c1ccco1 1319293 169379351 /nfs/dbraw/zinc/37/93/51/169379351.db2.gz OUDCIOTVDQZWOP-UHFFFAOYSA-N 0 0 199.256 1.644 40 10 ADCBRN O=C1CSC(=S)N1C1CC1 1560664 169379385 /nfs/dbraw/zinc/37/93/85/169379385.db2.gz PMLQWOAKIIYLMU-UHFFFAOYSA-N 0 0 173.262 1.009 40 10 ADCBRN O=C1C[C@@H]2CCCC[C@@H]2CC1=O 100490266 169381696 /nfs/dbraw/zinc/38/16/96/169381696.db2.gz XPTOEZHFSNIFGD-OCAPTIKFSA-N 0 0 166.220 1.725 40 10 ADCBRN O=C1C[C@@H]2CCCC[C@H]2CC1=O 1683884 169381724 /nfs/dbraw/zinc/38/17/24/169381724.db2.gz XPTOEZHFSNIFGD-YUMQZZPRSA-N 0 0 166.220 1.725 40 10 ADCBRN O=C1C[C@H]2CCCC[C@@H]2CC1=O 1683885 169383249 /nfs/dbraw/zinc/38/32/49/169383249.db2.gz XPTOEZHFSNIFGD-HTQZYQBOSA-N 0 0 166.220 1.725 40 10 ADCBRN O=C1Cc2cc3c(cc21)OCO3 3847817 169384107 /nfs/dbraw/zinc/38/41/07/169384107.db2.gz NUJROMCGPCNPBN-UHFFFAOYSA-N 0 0 162.144 1.154 40 10 ADCBRN O=C1Nc2ccccc2C1=S 5668659 169390148 /nfs/dbraw/zinc/39/01/48/169390148.db2.gz RJYGMFZSPJFCOM-UHFFFAOYSA-N 0 0 163.201 1.357 40 10 ADCBRN O=CC1C(=O)OC[C@H]1c1ccccc1 100716857 169391613 /nfs/dbraw/zinc/39/16/13/169391613.db2.gz OESUMQMCVLDSHF-ZKXNXJMVSA-N 0 0 190.198 1.769 40 10 ADCBRN O=CC1C(=O)OC[C@@H]1c1ccccc1 100716861 169392008 /nfs/dbraw/zinc/39/20/08/169392008.db2.gz OESUMQMCVLDSHF-OLKPEBQYSA-N 0 0 190.198 1.769 40 10 ADCBRN O=C1c2ccccc2C(=O)c2[nH]cnc21 1653222 169393720 /nfs/dbraw/zinc/39/37/20/169393720.db2.gz ABVGDXLCJRFCOD-UHFFFAOYSA-N 0 0 198.181 1.185 40 10 ADCBRN O=C1c2ccccc2C(=O)c2n[nH]cc21 5012805 169393786 /nfs/dbraw/zinc/39/37/86/169393786.db2.gz QZDFYVLSLIJCCL-UHFFFAOYSA-N 0 0 198.181 1.185 40 10 ADCBRN O=c1cc2[nH]cc[nH]c-2cc1=O 6524906 169456083 /nfs/dbraw/zinc/45/60/83/169456083.db2.gz AYDVUWHDCUBKNN-UHFFFAOYSA-N 0 0 162.148 1.041 40 10 ADCBRN S=C1C=CCC1 115660634 169461805 /nfs/dbraw/zinc/46/18/05/169461805.db2.gz VWGKGYWOHZQITB-UHFFFAOYSA-N 0 0 98.170 1.706 40 10 ADCBRN N#[N+][N-]Cc1cc(=O)c(O)co1 6925612 169469326 /nfs/dbraw/zinc/46/93/26/169469326.db2.gz JXQDOCGFKWWJKP-UHFFFAOYSA-N 0 0 167.124 1.156 40 10 ADCBRN [N-]=[N+]=N[C@H]1CO[C@@H]2[C@@H](N=[N+]=[N-])CO[C@H]12 35572481 169469338 /nfs/dbraw/zinc/46/93/38/169469338.db2.gz VWLQAMUFRAITOR-UNTFVMJOSA-N 0 0 196.170 1.142 40 10 ADCBRN CC(C)C(=O)C(=O)C(C)C 1602518 170998202 /nfs/dbraw/zinc/99/82/02/170998202.db2.gz BANWXFSXYBCSAT-UHFFFAOYSA-N 0 0 142.198 1.437 40 10 ADCBRN CCCCCC(=O)C(C)=O 1683674 171000374 /nfs/dbraw/zinc/00/03/74/171000374.db2.gz XCBBNTFYSLADTO-UHFFFAOYSA-N 0 0 142.198 1.725 40 10 endogenous,in-man ADCBRN CN1C(=O)/C(=C/Cl)SC1=S 1690539 171000936 /nfs/dbraw/zinc/00/09/36/171000936.db2.gz HLVDDDNYBKHECP-IHWYPQMZSA-N 0 0 193.680 1.557 40 10 ADCBRN O=C1N=C(c2ccccc2)SC1=O 2168252 171004755 /nfs/dbraw/zinc/00/47/55/171004755.db2.gz XQULAKWKTMKGLY-UHFFFAOYSA-N 0 0 191.211 1.233 40 10 ADCBRN c1c2c(cc3c1OCO3)CC2 3848181 171010337 /nfs/dbraw/zinc/01/03/37/171010337.db2.gz ROMJQMNMWWVTMS-UHFFFAOYSA-N 0 0 148.161 1.514 40 10 ADCBRN CC(=O)C([N+]#N)=C([O-])c1ccccc1 4765141 171014156 /nfs/dbraw/zinc/01/41/56/171014156.db2.gz CYYVRGUWUAFEDN-UHFFFAOYSA-N 0 0 188.186 1.129 40 10 ADCBRN CO[C@@H]1OC(=O)C(Cl)=C1N=[N+]=[N-] 5567345 171017600 /nfs/dbraw/zinc/01/76/00/171017600.db2.gz VMOMRLSTAQQFAS-RXMQYKEDSA-N 0 0 189.558 1.276 40 10 ADCBRN CN1C(=O)/C(=C\Cl)SC1=S 17322716 171032238 /nfs/dbraw/zinc/03/22/38/171032238.db2.gz HLVDDDNYBKHECP-NSCUHMNNSA-N 0 0 193.680 1.557 40 10 ADCBRN CCOC(=O)Cc1ccc(O)c(O)c1 21300292 171040242 /nfs/dbraw/zinc/04/02/42/171040242.db2.gz NFAJGEBLQZWGAF-UHFFFAOYSA-N 0 0 196.202 1.203 40 10 ADCBRN Nc1ccc(Cc2nnco2)cc1 32006826 171049390 /nfs/dbraw/zinc/04/93/90/171049390.db2.gz ANAQOZJGILSQEQ-UHFFFAOYSA-N 0 0 175.191 1.243 40 10 ADCBRN CCOC(=O)Cc1cccc(O)c1O 75598862 171114170 /nfs/dbraw/zinc/11/41/70/171114170.db2.gz JNDUTPCEWJFDAG-UHFFFAOYSA-N 0 0 196.202 1.203 40 10 ADCBRN Nc1ccc(N2CCC2)cc1 78675877 171120557 /nfs/dbraw/zinc/12/05/57/171120557.db2.gz UWVKFAPNLNOQOF-UHFFFAOYSA-N 0 0 148.209 1.479 40 10 ADCBRN COC/C=C/c1ccc(O)c(O)c1 49601777 171154274 /nfs/dbraw/zinc/15/42/74/171154274.db2.gz QRYSMWVPJDAMGZ-NSCUHMNNSA-N 0 0 180.203 1.757 40 10 biogenic,in-vitro ADCBRN Nc1ccc(Cc2ncon2)cc1 217694483 171181493 /nfs/dbraw/zinc/18/14/93/171181493.db2.gz SCFIOIPXVQVDFG-UHFFFAOYSA-N 0 0 175.191 1.243 40 10 ADCBRN N#[N+]c1n[n-]c2ccccc12 5464544 351344699 /nfs/dbraw/zinc/34/46/99/351344699.db2.gz RYBYJYCHRVMIDT-UHFFFAOYSA-N 0 0 144.137 1.760 40 10 ADCBRN CCC(=O)C(=O)c1ccccc1 1587825 342949594 /nfs/dbraw/zinc/94/95/94/342949594.db2.gz PIRWSGXNBGFLEA-UHFFFAOYSA-N 0 0 162.188 1.848 40 10 ADCBRN CCCC(=O)C(=O)CCC 1602517 342951312 /nfs/dbraw/zinc/95/13/12/342951312.db2.gz XYZAPOXYXNIBEU-UHFFFAOYSA-N 0 0 142.198 1.725 40 10 ADCBRN Cc1cc2c(cc1C)NS(=O)(=O)N2 1608462 342951902 /nfs/dbraw/zinc/95/19/02/342951902.db2.gz OAECAZDULONRPF-UHFFFAOYSA-N 0 0 198.247 1.386 40 10 ADCBRN CC1(C)C(=O)C(C)(C)C1=S 1632407 342952978 /nfs/dbraw/zinc/95/29/78/342952978.db2.gz SVRXPTCPQFXZSF-UHFFFAOYSA-N 0 0 156.250 1.991 40 10 ADCBRN CC1(C)C(=O)C(=O)[C@@H]2CCCC[C@@H]21 1727927 342962704 /nfs/dbraw/zinc/96/27/04/342962704.db2.gz SZQUHNBYDYDHDW-SFYZADRCSA-N 0 0 180.247 1.971 40 10 ADCBRN CC1(C)C(=O)C(=O)[C@H]2CCCC[C@@H]21 1727928 342962750 /nfs/dbraw/zinc/96/27/50/342962750.db2.gz SZQUHNBYDYDHDW-YUMQZZPRSA-N 0 0 180.247 1.971 40 10 ADCBRN CC1(C)C(=O)C(=O)[C@@H]2CCCC[C@H]21 1727925 342962762 /nfs/dbraw/zinc/96/27/62/342962762.db2.gz SZQUHNBYDYDHDW-HTQZYQBOSA-N 0 0 180.247 1.971 40 10 ADCBRN CC1=NCCc2cc(O)c(O)cc21 2037639 342968269 /nfs/dbraw/zinc/96/82/69/342968269.db2.gz DWHSGRLKLUGKOU-UHFFFAOYSA-N 0 0 177.203 1.463 40 10 endogenous,in-man ADCBRN CCC(=O)C(O)=C1CCCCC1=O 2041569 342968861 /nfs/dbraw/zinc/96/88/61/342968861.db2.gz LPSZJTMNVYRZLZ-SSDOTTSWSA-N 0 0 182.219 1.294 40 10 ADCBRN Cc1cccc([C@H]([NH3+])CC(=O)[O-])c1O 2586184 342979068 /nfs/dbraw/zinc/97/90/68/342979068.db2.gz YYHMTKAWAGRLSM-MRVPVSSYSA-N 0 0 195.218 1.175 40 10 ADCBRN CC1(C)CCC(C)(C)C(=O)C1=O 5051919 342998324 /nfs/dbraw/zinc/99/83/24/342998324.db2.gz DTLUXZSCFRVBER-UHFFFAOYSA-N 0 0 168.236 1.971 40 10 ADCBRN Cc1n[nH]c2c1C(=O)C(=O)C(C)(C)C2 5322390 343001022 /nfs/dbraw/zinc/00/10/22/343001022.db2.gz MCFCOCDPTUAHDA-UHFFFAOYSA-N 0 0 192.218 1.052 40 10 ADCBRN C[C@H]1CC(=CN=[N+]=[N-])C(=O)O1 5760223 343007599 /nfs/dbraw/zinc/00/75/99/343007599.db2.gz LJGZFBZEVMHKPI-MXFQXMHVSA-N 0 0 153.141 1.516 40 10 ADCBRN C[C@H]1C[C@H](C)C2=NOS3=C2C1=NO3 5766891 343008427 /nfs/dbraw/zinc/00/84/27/343008427.db2.gz JWELPGQDALCCAS-WHFBIAKZSA-N 0 0 198.247 1.706 40 10 ADCBRN CN(C)c1ccc(/C=C/CO)cc1 8701648 343019948 /nfs/dbraw/zinc/01/99/48/343019948.db2.gz PGYXGFIMMYWQSC-ONEGZZNKSA-N 0 0 177.247 1.758 40 10 ADCBRN C[C@H]1C[C@@H](C)C2=NOS3=C2C1=NO3 12432982 343031519 /nfs/dbraw/zinc/03/15/19/343031519.db2.gz JWELPGQDALCCAS-YUOUKPTJSA-N 0 0 198.247 1.706 40 10 ADCBRN C[C@H]1CC(=O)Oc2cc(O)c(O)cc21 16887541 343044740 /nfs/dbraw/zinc/04/47/40/343044740.db2.gz BGDCPBIFJNQUHN-YFKPBYRVSA-N 0 0 194.186 1.510 40 10 ADCBRN CC1=NNC(=O)/C1=C/c1ccccc1 17058652 343045874 /nfs/dbraw/zinc/04/58/74/343045874.db2.gz QQUIQTITKVQXSG-JXMROGBWSA-N 0 0 186.214 1.576 40 10 ADCBRN CN(C)/N=N/c1ccccc1C(N)=O 17886355 343047158 /nfs/dbraw/zinc/04/71/58/343047158.db2.gz BPIUKMIZYGZZRF-VAWYXSNFSA-N 0 0 192.222 1.346 40 10 ADCBRN CC1(C)[C@]2(C)CC[C@@]1(C)C(=O)C2=O 17824094 343047206 /nfs/dbraw/zinc/04/72/06/343047206.db2.gz QUDKFIWKJQTMJN-PHIMTYICSA-N 0 0 180.247 1.971 40 10 ADCBRN CN(C)/N=N/c1ccc(NC=O)cc1 18010728 343047868 /nfs/dbraw/zinc/04/78/68/343047868.db2.gz JYMLVQVXQJFHRZ-VAWYXSNFSA-N 0 0 192.222 1.815 40 10 ADCBRN Cc1c(/N=N/N(C)C)cc[n+]([O-])c1C 18069077 343047998 /nfs/dbraw/zinc/04/79/98/343047998.db2.gz FZLNNOSUGLWXDB-ZHACJKMWSA-N 0 0 194.238 1.497 40 10 ADCBRN CN(CCO)/N=N/c1ccccc1 18211929 343048267 /nfs/dbraw/zinc/04/82/67/343048267.db2.gz UTOPHVHLAPIZON-ZHACJKMWSA-N 0 0 179.223 1.609 40 10 ADCBRN CC[C@@H](NN)c1ccccc1O 19384597 343053821 /nfs/dbraw/zinc/05/38/21/343053821.db2.gz RSGIXYBZMKVMEU-MRVPVSSYSA-N 0 0 166.224 1.307 40 10 ADCBRN Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2NN 19390954 343053858 /nfs/dbraw/zinc/05/38/58/343053858.db2.gz GWCIECPTRZCKJT-YUMQZZPRSA-N 0 0 192.262 1.712 40 10 ADCBRN Cc1ccc(O)c2c1[C@H](C)C[C@@H]2NN 19390951 343053866 /nfs/dbraw/zinc/05/38/66/343053866.db2.gz GWCIECPTRZCKJT-SFYZADRCSA-N 0 0 192.262 1.712 40 10 ADCBRN Cc1ccc(O)c2c1[C@H](C)C[C@H]2NN 19390946 343054020 /nfs/dbraw/zinc/05/40/20/343054020.db2.gz GWCIECPTRZCKJT-HTQZYQBOSA-N 0 0 192.262 1.712 40 10 ADCBRN Cc1ccc(O)c2c1[C@@H](C)C[C@H]2NN 19390948 343054082 /nfs/dbraw/zinc/05/40/82/343054082.db2.gz GWCIECPTRZCKJT-JGVFFNPUSA-N 0 0 192.262 1.712 40 10 ADCBRN CC1(C)[C@@H]2CC[C@@]1(C)C([O-])=C2[N+]#N 26441597 343088243 /nfs/dbraw/zinc/08/82/43/343088243.db2.gz SXDZTOIWUJMSIH-LDWIPMOCSA-N 0 0 178.235 1.682 40 10 ADCBRN CC1(C)[C@H]2CC[C@]1(C)C([O-])=C2[N+]#N 26441600 343088338 /nfs/dbraw/zinc/08/83/38/343088338.db2.gz SXDZTOIWUJMSIH-QUBYGPBYSA-N 0 0 178.235 1.682 40 10 ADCBRN Cc1ccc(O)c([C@@H](C)NN)c1 35629077 343135041 /nfs/dbraw/zinc/13/50/41/343135041.db2.gz YCFKIJUTSOSZHJ-SSDOTTSWSA-N 0 0 166.224 1.225 40 10 ADCBRN Cc1ccc(O)c([C@H](C)NN)c1 35629078 343135078 /nfs/dbraw/zinc/13/50/78/343135078.db2.gz YCFKIJUTSOSZHJ-ZETCQYMHSA-N 0 0 166.224 1.225 40 10 ADCBRN Cc1ccnn1-c1ccc(N)cc1 36928495 343155203 /nfs/dbraw/zinc/15/52/03/343155203.db2.gz KZJSLRBWGWOLKO-UHFFFAOYSA-N 0 0 173.219 1.763 40 10 ADCBRN C[C@H](NN)c1ccc(N(C)C)cc1 37902552 343179735 /nfs/dbraw/zinc/17/97/35/343179735.db2.gz ZRBKEBUTQDZXTP-QMMMGPOBSA-N 0 0 179.267 1.277 40 10 ADCBRN CN1CCO[C@H]1c1ccccc1O 59942367 343349241 /nfs/dbraw/zinc/34/92/41/343349241.db2.gz VOYYOKKUZFMQPX-JTQLQIEISA-N 0 0 179.219 1.353 40 10 ADCBRN C[C@H]([NH3+])c1ccc(F)cc1[O-] 62744658 343378871 /nfs/dbraw/zinc/37/88/71/343378871.db2.gz UOYQFEYBPZGEAZ-YFKPBYRVSA-N 0 0 155.172 1.551 40 10 in-vitro ADCBRN Cc1ccc(C=S)cn1 64220309 343407324 /nfs/dbraw/zinc/40/73/24/343407324.db2.gz YMLMXEJAKFKCRC-UHFFFAOYSA-N 0 0 137.207 1.738 40 10 ADCBRN Cc1cc2cc(O)c(O)cc2oc1=O 71404357 343552388 /nfs/dbraw/zinc/55/23/88/343552388.db2.gz AUKPTCDSMZHDDA-UHFFFAOYSA-N 0 0 192.170 1.513 40 10 ADCBRN Cc1nc(Cc2ccc(N)cc2)no1 82530195 343605716 /nfs/dbraw/zinc/60/57/16/343605716.db2.gz HXDYZLOZXNSWTB-UHFFFAOYSA-N 0 0 189.218 1.551 40 10 ADCBRN C[C@@H]1SCCC1=S 95620499 343684429 /nfs/dbraw/zinc/68/44/29/343684429.db2.gz VEAZROFVQBXUOU-BYPYZUCNSA-N 0 0 132.253 1.882 40 10 ADCBRN Cc1nc2cc(O)c(O)cc2[nH]1 95924604 343690773 /nfs/dbraw/zinc/69/07/73/343690773.db2.gz AXUDYYPUJZTLSH-UHFFFAOYSA-N 0 0 164.164 1.283 40 10 ADCBRN CCc1cc(O)c(C(=O)OC)s1 96528515 343699527 /nfs/dbraw/zinc/69/95/27/343699527.db2.gz QWRJIWQGMKZMLQ-UHFFFAOYSA-N 0 0 186.232 1.803 40 10 ADCBRN CC1=NNC(=O)/C1=C\c1ccccc1 104185983 343729651 /nfs/dbraw/zinc/72/96/51/343729651.db2.gz QQUIQTITKVQXSG-YFHOEESVSA-N 0 0 186.214 1.576 40 10 ADCBRN CCC(=O)C(O)=C1CCCCC1=O 104202088 343729654 /nfs/dbraw/zinc/72/96/54/343729654.db2.gz LPSZJTMNVYRZLZ-ZETCQYMHSA-N 0 0 182.219 1.294 40 10 ADCBRN CCc1ccc(O)c([C@H](C)NN)c1 104556431 343732312 /nfs/dbraw/zinc/73/23/12/343732312.db2.gz HOEFDORMHGAGBK-ZETCQYMHSA-N 0 0 180.251 1.479 40 10 ADCBRN CC[C@@H](NN)c1ccc(O)c(O)c1 104557786 343732318 /nfs/dbraw/zinc/73/23/18/343732318.db2.gz OBJKQCIMGUIGBZ-SSDOTTSWSA-N 0 0 182.223 1.012 40 10 ADCBRN CC[C@H](NN)c1cc(O)ccc1O 104557764 343732373 /nfs/dbraw/zinc/73/23/73/343732373.db2.gz MAMIHYGETZRUEN-QMMMGPOBSA-N 0 0 182.223 1.012 40 10 ADCBRN CCc1ccc(O)c([C@@H](C)NN)c1 104556425 343732406 /nfs/dbraw/zinc/73/24/06/343732406.db2.gz HOEFDORMHGAGBK-SSDOTTSWSA-N 0 0 180.251 1.479 40 10 ADCBRN CC[C@H](NN)c1ccc(O)c(O)c1 104557783 343732468 /nfs/dbraw/zinc/73/24/68/343732468.db2.gz OBJKQCIMGUIGBZ-ZETCQYMHSA-N 0 0 182.223 1.012 40 10 ADCBRN C[C@H](NN)c1cc(Cl)ccc1O 104562316 343732949 /nfs/dbraw/zinc/73/29/49/343732949.db2.gz MOAYYUAHJBGRCY-YFKPBYRVSA-N 0 0 186.642 1.570 40 10 ADCBRN Cc1cc(O)c([C@H](C)NN)cc1C 104567811 343732958 /nfs/dbraw/zinc/73/29/58/343732958.db2.gz ALXYXZLBPFHJOT-QMMMGPOBSA-N 0 0 180.251 1.533 40 10 ADCBRN CCc1ccc([C@H](C)NN)c(O)c1 104563484 343732959 /nfs/dbraw/zinc/73/29/59/343732959.db2.gz NOMUUMPILURUGT-ZETCQYMHSA-N 0 0 180.251 1.479 40 10 ADCBRN CC[C@H](NN)c1cc(F)ccc1O 104572223 343732978 /nfs/dbraw/zinc/73/29/78/343732978.db2.gz WUTQBXVBOFCYBH-QMMMGPOBSA-N 0 0 184.214 1.446 40 10 ADCBRN CCc1ccc([C@@H](C)NN)c(O)c1 104563481 343733003 /nfs/dbraw/zinc/73/30/03/343733003.db2.gz NOMUUMPILURUGT-SSDOTTSWSA-N 0 0 180.251 1.479 40 10 ADCBRN Cc1ccc([C@H](C)NN)c(O)c1 104569081 343733013 /nfs/dbraw/zinc/73/30/13/343733013.db2.gz YQKDNVILTGOVEW-ZETCQYMHSA-N 0 0 166.224 1.225 40 10 ADCBRN Cc1cc(O)c([C@@H](C)NN)cc1C 104567808 343733025 /nfs/dbraw/zinc/73/30/25/343733025.db2.gz ALXYXZLBPFHJOT-MRVPVSSYSA-N 0 0 180.251 1.533 40 10 ADCBRN Cc1ccc([C@@H](C)NN)c(O)c1 104569077 343733063 /nfs/dbraw/zinc/73/30/63/343733063.db2.gz YQKDNVILTGOVEW-SSDOTTSWSA-N 0 0 166.224 1.225 40 10 ADCBRN Cc1cc(C)c(O)c([C@H](C)NN)c1 104564567 343733127 /nfs/dbraw/zinc/73/31/27/343733127.db2.gz PIRMIGXJVCNGPW-QMMMGPOBSA-N 0 0 180.251 1.533 40 10 ADCBRN Cc1cc(C)c(O)c([C@@H](C)NN)c1 104564564 343733187 /nfs/dbraw/zinc/73/31/87/343733187.db2.gz PIRMIGXJVCNGPW-MRVPVSSYSA-N 0 0 180.251 1.533 40 10 ADCBRN CC[C@@H](NN)c1cc(F)ccc1O 104572229 343733580 /nfs/dbraw/zinc/73/35/80/343733580.db2.gz WUTQBXVBOFCYBH-MRVPVSSYSA-N 0 0 184.214 1.446 40 10 ADCBRN COc1ccc2c(c1)C(=O)CC2=O 138493690 343988845 /nfs/dbraw/zinc/98/88/45/343988845.db2.gz YDJINRJGKCFMAZ-UHFFFAOYSA-N 0 0 176.171 1.464 40 10 ADCBRN Cc1ccc(CO)n1-c1ccccn1 223748187 344463351 /nfs/dbraw/zinc/46/33/51/344463351.db2.gz DSRQEMJQNKIHKH-UHFFFAOYSA-N 0 0 188.230 1.673 40 10 ADCBRN CCc1ccc(-c2cc(N)n[nH]2)n1C 225970788 344489946 /nfs/dbraw/zinc/48/99/46/344489946.db2.gz HPJZEISCGKGWDJ-UHFFFAOYSA-N 0 0 190.250 1.560 40 10 ADCBRN CCOC(=N)c1ccc(O)c(O)c1 226194778 344494212 /nfs/dbraw/zinc/49/42/12/344494212.db2.gz SQINXQATAXZPIR-UHFFFAOYSA-N 0 0 181.191 1.460 40 10 ADCBRN CC(C)[C@@H](O)COc1ccc(N)cc1 238792598 344822627 /nfs/dbraw/zinc/82/26/27/344822627.db2.gz KUFGYTQTDGFTNZ-NSHDSACASA-N 0 0 195.262 1.665 40 10 ADCBRN CC(=O)C(=O)c1ccsc1 307540619 346100674 /nfs/dbraw/zinc/10/06/74/346100674.db2.gz NBOFQDGWCRWTCE-UHFFFAOYSA-N 0 0 154.190 1.520 40 10 ADCBRN CC(C)C(=O)c1ccc(O)c(O)c1 1641376 351291666 /nfs/dbraw/zinc/29/16/66/351291666.db2.gz VDQLKIBLTMPAHI-UHFFFAOYSA-N 0 0 180.203 1.937 40 10 in-vitro ADCBRN N#[N+]C1=C([O-])[C@@H]2C[C@@H]3C[C@H]1C[C@H]2C3 5835185 351347367 /nfs/dbraw/zinc/34/73/67/351347367.db2.gz CDKYCXBMVDJPOJ-FKSUSPILSA-N 0 0 176.219 1.292 40 10 ADCBRN C[C@@H]1CC(=CN=[N+]=[N-])C(=O)O1 6437595 351351195 /nfs/dbraw/zinc/35/11/95/351351195.db2.gz LJGZFBZEVMHKPI-YZRPVEKSSA-N 0 0 153.141 1.516 40 10 ADCBRN CCOC(=O)/N=N\C(=O)OCC 12360039 351364667 /nfs/dbraw/zinc/36/46/67/351364667.db2.gz FAMRKDQNMBBFBR-FPLPWBNLSA-N 0 0 174.156 1.752 40 10 ADCBRN NC(=O)/N=N/c1ccccc1 18057766 351383563 /nfs/dbraw/zinc/38/35/63/351383563.db2.gz VINUDYBFITYSGJ-MDZDMXLPSA-N 0 0 149.153 1.849 40 10 ADCBRN N#[N+]C1=C([O-])C2C[C@@H]3CC1C[C@H](C2)C3 18066364 351384197 /nfs/dbraw/zinc/38/41/97/351384197.db2.gz AELLTOPYBRVUAP-QPIHLSAKSA-N 0 0 190.246 1.682 40 10 ADCBRN Oc1ccc2ccoc2c1O 21985535 351409711 /nfs/dbraw/zinc/40/97/11/351409711.db2.gz UFZOZLVMNCFAQO-UHFFFAOYSA-N 0 0 150.133 1.844 40 10 ADCBRN S=C1CCCC1 34628853 351444416 /nfs/dbraw/zinc/44/44/16/351444416.db2.gz WCOOTBDRCHTKSY-UHFFFAOYSA-N 0 0 100.186 1.930 40 10 ADCBRN CCOc1ccc(C=O)c(O)c1O 37594086 351470066 /nfs/dbraw/zinc/47/00/66/351470066.db2.gz WOSWBATZOUYEOH-UHFFFAOYSA-N 0 0 182.175 1.309 40 10 ADCBRN S=C1C=CC=CC1=C1NCCCN1 38167359 351478859 /nfs/dbraw/zinc/47/88/59/351478859.db2.gz CPAAYTUJKOYATE-UHFFFAOYSA-N 0 0 192.287 1.277 40 10 in-vitro ADCBRN O=Cc1cc(F)cc(O)c1O 39062979 351486852 /nfs/dbraw/zinc/48/68/52/351486852.db2.gz DPGQRVPEZSTHQH-UHFFFAOYSA-N 0 0 156.112 1.049 40 10 ADCBRN Oc1cc(F)cc(F)c1O 39088256 351490142 /nfs/dbraw/zinc/49/01/42/351490142.db2.gz WDTUVOYCNUIEFT-UHFFFAOYSA-N 0 0 146.092 1.376 40 10 ADCBRN Oc1cc2c(cc1O)CCN=C2 100004199 351686064 /nfs/dbraw/zinc/68/60/64/351686064.db2.gz PWCQVMIYUGOTLG-UHFFFAOYSA-N 0 0 163.176 1.073 40 10 in-vitro ADCBRN [N-]=[N+]=NCC(=O)c1ccc(O)cc1 100475784 351697678 /nfs/dbraw/zinc/69/76/78/351697678.db2.gz JGEUWOSZJOFDAS-UHFFFAOYSA-N 0 0 177.163 1.885 40 10 ADCBRN [N-]=[N+]=NCC(=O)c1ccccc1O 105440395 351716301 /nfs/dbraw/zinc/71/63/01/351716301.db2.gz IIXQHEJFDFXVFN-UHFFFAOYSA-N 0 0 177.163 1.885 40 10 ADCBRN Nc1ccc(-n2cc(CF)nn2)cc1 107263283 351719108 /nfs/dbraw/zinc/71/91/08/351719108.db2.gz PFNRQMPUDCRSEO-UHFFFAOYSA-N 0 0 192.197 1.319 40 10 ADCBRN [N-]=[N+]=NCC(=O)c1cc(O)ccc1O 199749255 351779854 /nfs/dbraw/zinc/77/98/54/351779854.db2.gz ZHJVBNSZKAEBGX-UHFFFAOYSA-N 0 0 193.162 1.591 40 10 ADCBRN [N-]=[N+]=NCC(=O)c1cc(O)cc(O)c1 199749304 351779873 /nfs/dbraw/zinc/77/98/73/351779873.db2.gz JKCMJHZZEXDTQG-UHFFFAOYSA-N 0 0 193.162 1.591 40 10 ADCBRN NC(=O)N=Nc1ccccc1 254754906 351847337 /nfs/dbraw/zinc/84/73/37/351847337.db2.gz VINUDYBFITYSGJ-UHFFFAOYSA-N 0 0 149.153 1.849 40 10 ADCBRN C[C@@H]1CC(=CN=[N+]=[N-])C(=O)O1 5760221 371619243 /nfs/dbraw/zinc/61/92/43/371619243.db2.gz LJGZFBZEVMHKPI-OFWOHVDASA-N 0 0 153.141 1.516 40 10 ADCBRN C[C@@H]1C[C@@H](C)C2=NOS3=C2C1=NO3 5766892 371619563 /nfs/dbraw/zinc/61/95/63/371619563.db2.gz JWELPGQDALCCAS-RFZPGFLSSA-N 0 0 198.247 1.706 40 10 ADCBRN [NH3+][C@H]1CCCc2cccc(O)c21 104526337 572996265 /nfs/dbraw/zinc/99/62/65/572996265.db2.gz QJJHFTLFTHWCCP-QMMMGPOBSA-N 0 0 163.220 1.728 40 10 ADCBRN CC(=S)C1CC1 148548543 518498213 /nfs/dbraw/zinc/49/82/13/518498213.db2.gz SIFMNNCAEYQIMI-UHFFFAOYSA-N 0 0 100.186 1.786 40 10 ADCBRN Cc1cccc2c1NS(=O)(=O)N2 2524419 524952190 /nfs/dbraw/zinc/95/21/90/524952190.db2.gz PPQHHNDXEMBSKB-UHFFFAOYSA-N 0 0 184.220 1.077 40 10 ADCBRN C[C@H](NN)c1cc(F)ccc1O 82707663 525498074 /nfs/dbraw/zinc/49/80/74/525498074.db2.gz JDTHPZRFCSJYSU-YFKPBYRVSA-N 0 0 170.187 1.056 40 10 ADCBRN C[C@H](NN)c1ccc(F)cc1O 62748737 525498423 /nfs/dbraw/zinc/49/84/23/525498423.db2.gz DOKVWJNUGCQRBG-YFKPBYRVSA-N 0 0 170.187 1.056 40 10 ADCBRN COc1ccc2c(c1)C(=O)CCN2C 71482340 525505829 /nfs/dbraw/zinc/50/58/29/525505829.db2.gz VVMQFOOLHMRQTL-UHFFFAOYSA-N 0 0 191.230 1.718 40 10 in-vitro ADCBRN C[C@@H](NN)c1ccc(F)cc1O 62748738 525568681 /nfs/dbraw/zinc/56/86/81/525568681.db2.gz DOKVWJNUGCQRBG-RXMQYKEDSA-N 0 0 170.187 1.056 40 10 ADCBRN C[C@@H](NN)c1cc(F)ccc1O 82707664 525568716 /nfs/dbraw/zinc/56/87/16/525568716.db2.gz JDTHPZRFCSJYSU-RXMQYKEDSA-N 0 0 170.187 1.056 40 10 ADCBRN Cc1ccc2c(c1)NS(=O)(=O)N2 2524420 526171550 /nfs/dbraw/zinc/17/15/50/526171550.db2.gz IGFBADKTYSPZFA-UHFFFAOYSA-N 0 0 184.220 1.077 40 10 ADCBRN Nc1ccc(N2CCC(=O)CC2)cc1 62153024 527490477 /nfs/dbraw/zinc/49/04/77/527490477.db2.gz MBVAZGKHRAOOJA-UHFFFAOYSA-N 0 0 190.246 1.438 40 10 ADCBRN CC(C)OC(=O)Cc1ccc(N)cc1 20154895 527808143 /nfs/dbraw/zinc/80/81/43/527808143.db2.gz OWSXKEHSMNJSLM-UHFFFAOYSA-N 0 0 193.246 1.763 40 10 ADCBRN