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](CCO)Sc1nccs1 85144153 573993292 /nfs/dbraw/zinc/99/32/92/573993292.db2.gz SLOFHKICUUXSDO-ZCFIWIBFSA-N 0 0 189.305 2.006 50 10 AECARN Cc1ccc(C)n1-c1ccon1 2725742 582507853 /nfs/dbraw/zinc/50/78/53/582507853.db2.gz DPMDYFKFWQGNBS-UHFFFAOYSA-N 0 0 162.192 2.082 50 10 AECARN CCN1CCCc2cc(OC)ccc21 204761062 582513161 /nfs/dbraw/zinc/51/31/61/582513161.db2.gz MRNKTNYEAZTWBE-UHFFFAOYSA-N 0 0 191.274 2.468 50 10 AECARN Nc1ccc(N2CCCCC2)cc1 152886 132178442 /nfs/dbraw/zinc/17/84/42/132178442.db2.gz TVOSOIXYPHKEAR-UHFFFAOYSA-N 0 0 176.263 2.259 50 10 in-vitro AECARN CSCc1ccc(N)cc1 1729092 136407304 /nfs/dbraw/zinc/40/73/04/136407304.db2.gz VIZLWRXSTIBCDD-UHFFFAOYSA-N 0 0 153.250 2.132 50 10 in-vitro AECARN CC(=O)C(=O)c1ccc(Cl)cc1 1529044 342946133 /nfs/dbraw/zinc/94/61/33/342946133.db2.gz HOZREFFNUJAHQP-UHFFFAOYSA-N 0 0 182.606 2.112 50 10 in-vitro AECARN Nc1ccc(Cc2ccccc2N)cc1 2039757 342968576 /nfs/dbraw/zinc/96/85/76/342968576.db2.gz UTNMPUFESIRPQP-UHFFFAOYSA-N 0 0 198.269 2.442 50 10 AECARN CC[C@H](C)C(=O)c1ccc(O)c(O)c1 1997642 342965831 /nfs/dbraw/zinc/96/58/31/342965831.db2.gz OEQYBTLDHVLHOC-ZETCQYMHSA-N 0 0 194.230 2.327 50 10 AECARN CCc1nccn1-c1ccc(N)cc1 20351830 343071982 /nfs/dbraw/zinc/07/19/82/343071982.db2.gz HCOWOSINIWWAAE-UHFFFAOYSA-N 0 0 187.246 2.017 50 10 AECARN CN=NNc1ccc(C)cc1 17746692 166071579 /nfs/dbraw/zinc/07/15/79/166071579.db2.gz DNGJVDGPCGXBFF-UHFFFAOYSA-N 0 0 149.197 2.404 50 10 in-vitro AECARN C=Cc1ccc(N(C)C)cc1 1666794 166223370 /nfs/dbraw/zinc/22/33/70/166223370.db2.gz GQWAOUOHRMHSHL-UHFFFAOYSA-N 0 0 147.221 2.396 50 10 in-vitro AECARN CC(=O)/N=N/c1ccccc1 39200520 166233384 /nfs/dbraw/zinc/23/33/84/166233384.db2.gz BKOUDBWPLMDAPA-MDZDMXLPSA-N 0 0 148.165 2.317 50 10 in-vitro AECARN CC(C)(C)C(=O)Nc1ccc(N)cc1 402571 166345987 /nfs/dbraw/zinc/34/59/87/166345987.db2.gz CQBPZUVCJMMOLJ-UHFFFAOYSA-N 0 0 192.262 2.253 50 10 in-vitro AECARN CC(C)(C)Nc1ccc(N)cc1 34964375 166365602 /nfs/dbraw/zinc/36/56/02/166365602.db2.gz BNVWDYFZDRRQKF-UHFFFAOYSA-N 0 0 164.252 2.479 50 10 AECARN CC(C)(C)OC(=O)c1ccsc1N 2384044 166370259 /nfs/dbraw/zinc/37/02/59/166370259.db2.gz MMDNHEKRFNBVIM-UHFFFAOYSA-N 0 0 199.275 2.286 50 10 in-vitro AECARN CC(C)(C)Oc1ccc(N)cc1 20507021 166372239 /nfs/dbraw/zinc/37/22/39/166372239.db2.gz NJLJXOXRYXXBOF-UHFFFAOYSA-N 0 0 165.236 2.446 50 10 in-vitro AECARN CC(C)(C)c1ccc(O)c(O)c1 388150 166382928 /nfs/dbraw/zinc/38/29/28/166382928.db2.gz XESZUVZBAMCAEJ-UHFFFAOYSA-N 0 0 166.220 2.395 50 10 in-vitro AECARN CC(C)(C)c1cc(O)c(O)c(C=O)c1 71195835 166383453 /nfs/dbraw/zinc/38/34/53/166383453.db2.gz FHJIPNLUGZUVFT-UHFFFAOYSA-N 0 0 194.230 2.208 50 10 in-vitro AECARN CC(C)(C)c1cc(O)c(O)c(O)c1 2527893 166384017 /nfs/dbraw/zinc/38/40/17/166384017.db2.gz HCNISNCKPIVZDX-UHFFFAOYSA-N 0 0 182.219 2.101 50 10 AECARN CC(C)(C)c1cccc(O)c1O 5439895 166385933 /nfs/dbraw/zinc/38/59/33/166385933.db2.gz JIGUICYYOYEXFS-UHFFFAOYSA-N 0 0 166.220 2.395 50 10 AECARN CC(C)OCc1ccc(N)cc1 19264087 166559209 /nfs/dbraw/zinc/55/92/09/166559209.db2.gz SHASIYNCTOUWST-UHFFFAOYSA-N 0 0 165.236 2.194 50 10 AECARN CCCCC(=O)Nc1ccc(N)cc1 2061782 166845235 /nfs/dbraw/zinc/84/52/35/166845235.db2.gz CUCUTWCDVINHQO-UHFFFAOYSA-N 0 0 192.262 2.398 50 10 in-vitro AECARN CCCCC(=O)c1ccc(O)c(O)c1 21994198 166845505 /nfs/dbraw/zinc/84/55/05/166845505.db2.gz WYIDMUXMURUPTQ-UHFFFAOYSA-N 0 0 194.230 2.471 50 10 AECARN CCCOCCOc1ccc(N)cc1 8703271 167014491 /nfs/dbraw/zinc/01/44/91/167014491.db2.gz FBQMMETVMOOPQO-UHFFFAOYSA-N 0 0 195.262 2.074 50 10 AECARN CCCOc1ccc(N)cc1 2584494 167019963 /nfs/dbraw/zinc/01/99/63/167019963.db2.gz DWOIGSLSPPLRKO-UHFFFAOYSA-N 0 0 151.209 2.058 50 10 biogenic AECARN CCCc1ccc(N)cc1 1683314 167102731 /nfs/dbraw/zinc/10/27/31/167102731.db2.gz OAPDPORYXWQVJE-UHFFFAOYSA-N 0 0 135.210 2.221 50 10 AECARN CCCc1ccc(O)c(O)c1 2502 167103285 /nfs/dbraw/zinc/10/32/85/167103285.db2.gz SCTPZNJTGOGSQD-UHFFFAOYSA-N 0 0 152.193 2.050 50 10 AECARN CCOC(=O)C(=CO)c1ccccc1 100097754 167318515 /nfs/dbraw/zinc/31/85/15/167318515.db2.gz ZQCUSIHDKTWLTA-CSKARUKUSA-N 0 0 192.214 2.149 50 10 AECARN CCOC(=O)C(=CO)c1ccccc1 100097752 167318804 /nfs/dbraw/zinc/31/88/04/167318804.db2.gz ZQCUSIHDKTWLTA-NTMALXAHSA-N 0 0 192.214 2.149 50 10 AECARN CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1 259983 167854808 /nfs/dbraw/zinc/85/48/08/167854808.db2.gz RIXCESCQOUSSJX-BQYQJAHWSA-N 0 0 192.218 2.000 50 10 biogenic AECARN COc1cc(O)c(O)cc1C(C)(C)C 402749 168236542 /nfs/dbraw/zinc/23/65/42/168236542.db2.gz QKPHPJQVAIJIOL-UHFFFAOYSA-N 0 0 196.246 2.404 50 10 in-vitro AECARN COc1cc(O)c(O)c(C(C)(C)C)c1 402750 168237824 /nfs/dbraw/zinc/23/78/24/168237824.db2.gz CDUDTAOIPVCWDW-UHFFFAOYSA-N 0 0 196.246 2.404 50 10 in-vitro AECARN COc1cc([N+](=O)[O-])ccc1N=N 4529439 168241090 /nfs/dbraw/zinc/24/10/90/168241090.db2.gz KWQABMDJOFGBMV-UHFFFAOYSA-N 0 0 181.151 2.266 50 10 AECARN COc1ccc(C(=O)CN=[N+]=[N-])cc1 103648038 168244788 /nfs/dbraw/zinc/24/47/88/168244788.db2.gz YUKPOKGKCKZLGT-UHFFFAOYSA-N 0 0 191.190 2.188 50 10 AECARN COc1ccc(N2CCCC2)cc1 3201166 168254021 /nfs/dbraw/zinc/25/40/21/168254021.db2.gz VVGHYJTYYXOIGG-UHFFFAOYSA-N 0 0 177.247 2.295 50 10 in-vitro AECARN COc1ccc(N2CCSC2)cc1 83009 168254140 /nfs/dbraw/zinc/25/41/40/168254140.db2.gz XYYKDPNJRYEMFK-UHFFFAOYSA-N 0 0 195.287 2.206 50 10 AECARN CSCCc1ccc(N)cc1 38063621 168302822 /nfs/dbraw/zinc/30/28/22/168302822.db2.gz UZSOOSNDONDRKM-UHFFFAOYSA-N 0 0 167.277 2.174 50 10 in-vitro AECARN Cc1cc(C)n(-c2ccc(N)cc2)n1 109965 168746999 /nfs/dbraw/zinc/74/69/99/168746999.db2.gz BKLODFMZXGBJAE-UHFFFAOYSA-N 0 0 187.246 2.071 50 10 in-vitro AECARN Cc1ccc(C)n1-c1ccccn1 29060552 168806358 /nfs/dbraw/zinc/80/63/58/168806358.db2.gz IIIQRAJKCBNLIZ-UHFFFAOYSA-N 0 0 172.231 2.489 50 10 in-vitro AECARN Cn1c(NN=O)nc2ccccc21 13556363 169028753 /nfs/dbraw/zinc/02/87/53/169028753.db2.gz PZXFYCXNAXKKKR-UHFFFAOYSA-N 0 0 176.179 2.046 50 10 AECARN N=Nc1ccccc1 6096803 169145225 /nfs/dbraw/zinc/14/52/25/169145225.db2.gz RZGQJANKGMICOP-UHFFFAOYSA-N 0 0 106.128 2.349 50 10 AECARN [NH3+]Cc1cc(Cl)cc(Cl)c1[O-] 22148448 169220338 /nfs/dbraw/zinc/22/03/38/169220338.db2.gz JTVDZUWMDWGQSB-UHFFFAOYSA-N 0 0 192.045 2.158 50 10 in-vitro AECARN Nc1ccc(-n2cccc2)cc1 159039 169289673 /nfs/dbraw/zinc/28/96/73/169289673.db2.gz NHLHWHRXMZZWGA-UHFFFAOYSA-N 0 0 158.204 2.060 50 10 in-vitro AECARN Nc1ccc(-n2cc(Cl)cn2)cc1 4343307 169290654 /nfs/dbraw/zinc/29/06/54/169290654.db2.gz LNOMRSBPRLSTOU-UHFFFAOYSA-N 0 0 193.637 2.108 50 10 in-vitro AECARN Nc1ccc(CC(F)(F)F)cc1 2540430 169291031 /nfs/dbraw/zinc/29/10/31/169291031.db2.gz DALKOEVEKVKJQX-UHFFFAOYSA-N 0 0 175.153 2.374 50 10 in-vitro AECARN Nc1ccc(CCc2ccncc2)cc1 1663938 169291200 /nfs/dbraw/zinc/29/12/00/169291200.db2.gz WKYRHDRKURSPJM-UHFFFAOYSA-N 0 0 198.269 2.449 50 10 in-vitro AECARN Nc1ccc(CCc2cccnc2)cc1 19735547 169291283 /nfs/dbraw/zinc/29/12/83/169291283.db2.gz CUNYWCUFPNSXSD-UHFFFAOYSA-N 0 0 198.269 2.449 50 10 in-vitro AECARN Nc1ccc(CCc2ccccn2)cc1 1663939 169291348 /nfs/dbraw/zinc/29/13/48/169291348.db2.gz JLXIKRWYUBIXPX-UHFFFAOYSA-N 0 0 198.269 2.449 50 10 AECARN Nc1ccc(Oc2ccccc2)nc1 158925 169292356 /nfs/dbraw/zinc/29/23/56/169292356.db2.gz DETKIRMPBJPJRQ-UHFFFAOYSA-N 0 0 186.214 2.456 50 10 in-vitro AECARN Nc1ccc(Oc2ccccn2)cc1 32138471 169292557 /nfs/dbraw/zinc/29/25/57/169292557.db2.gz RTGVTQOURHFJEO-UHFFFAOYSA-N 0 0 186.214 2.456 50 10 in-vitro AECARN Nc1ccc(Nc2ccccc2)nc1 8701102 169292597 /nfs/dbraw/zinc/29/25/97/169292597.db2.gz NDNQUJQOJSNZGA-UHFFFAOYSA-N 0 0 185.230 2.407 50 10 in-vitro AECARN Nc1ccc(OCC2CC2)cc1 12395350 169292748 /nfs/dbraw/zinc/29/27/48/169292748.db2.gz ZMFSEJXMKUQZMY-UHFFFAOYSA-N 0 0 163.220 2.058 50 10 in-vitro AECARN Nc1ccc(OC(F)(F)Cl)cc1 32508 169292767 /nfs/dbraw/zinc/29/27/67/169292767.db2.gz QDTUQGSYECRXDO-UHFFFAOYSA-N 0 0 193.580 2.437 50 10 AECARN Nc1ccc(NCc2ccccn2)cc1 34939612 169292796 /nfs/dbraw/zinc/29/27/96/169292796.db2.gz CGHHNVFGMJCVOU-UHFFFAOYSA-N 0 0 199.257 2.276 50 10 AECARN Nc1ccc(OCc2ccco2)cc1 2538741 169292841 /nfs/dbraw/zinc/29/28/41/169292841.db2.gz FLVOTBDSASKFPT-UHFFFAOYSA-N 0 0 189.214 2.441 50 10 in-vitro AECARN Nc1ccc(Oc2cccnc2)cc1 4384294 169292923 /nfs/dbraw/zinc/29/29/23/169292923.db2.gz ZSLIXJKSPVCNHZ-UHFFFAOYSA-N 0 0 186.214 2.456 50 10 in-vitro AECARN Nc1ccc(Nc2ccccn2)cc1 19432531 169292949 /nfs/dbraw/zinc/29/29/49/169292949.db2.gz GIGDUYPRRWGWIC-UHFFFAOYSA-N 0 0 185.230 2.407 50 10 in-vitro AECARN Nc1ccc(OC(F)(F)F)cc1 81472 169293037 /nfs/dbraw/zinc/29/30/37/169293037.db2.gz XUJFOSLZQITUOI-UHFFFAOYSA-N 0 0 177.125 2.167 50 10 in-vitro AECARN Nc1ccc(OCC(F)(F)F)cc1 2555218 169293109 /nfs/dbraw/zinc/29/31/09/169293109.db2.gz OXFDNUZWKFKMSB-UHFFFAOYSA-N 0 0 191.152 2.210 50 10 in-vitro AECARN Nc1ccc(NC(=O)C2CCC2)cc1 21956350 169293254 /nfs/dbraw/zinc/29/32/54/169293254.db2.gz QEPMBVBWNPHZQY-UHFFFAOYSA-N 0 0 190.246 2.007 50 10 AECARN Nc1ccc(Oc2ccncc2)cc1 8764190 169293318 /nfs/dbraw/zinc/29/33/18/169293318.db2.gz IHAFMSZIVGDZTC-UHFFFAOYSA-N 0 0 186.214 2.456 50 10 in-vitro AECARN Nc1ccccc1NC1CCC1 52207392 169299015 /nfs/dbraw/zinc/29/90/15/169299015.db2.gz JNCPBZZSGYTMKL-UHFFFAOYSA-N 0 0 162.236 2.233 50 10 AECARN Nc1nc(-c2ccsc2)cs1 34111707 169304759 /nfs/dbraw/zinc/30/47/59/169304759.db2.gz SBOMEHIUYMFKNH-UHFFFAOYSA-N 0 0 182.273 2.454 50 10 AECARN O=C1CCCCCCCCC1=O 1575723 169370776 /nfs/dbraw/zinc/37/07/76/169370776.db2.gz HLPUHEJQIIHQDF-UHFFFAOYSA-N 0 0 168.236 2.259 50 10 AECARN O=C1c2ccccc2-c2ncccc21 51627 169393367 /nfs/dbraw/zinc/39/33/67/169393367.db2.gz LAHFQGLEIGIEMT-UHFFFAOYSA-N 0 0 181.194 2.293 50 10 AECARN O[C@H]1C(=S)C=Cc2ccccc21 100017698 169449877 /nfs/dbraw/zinc/44/98/77/169449877.db2.gz KRRJCAZCWGJSSV-SNVBAGLBSA-N 0 0 176.240 2.117 50 10 AECARN [N-]=[N+]=NCC(=O)c1ccc(F)cc1 101352630 169469289 /nfs/dbraw/zinc/46/92/89/169469289.db2.gz AFGKBWWZZQOMLW-UHFFFAOYSA-N 0 0 179.154 2.319 50 10 AECARN [N-]=[N+]=NCC(=O)c1ccccc1 107339232 169469346 /nfs/dbraw/zinc/46/93/46/169469346.db2.gz WRDIOBBSDOAUDU-UHFFFAOYSA-N 0 0 161.164 2.180 50 10 AECARN Nc1ccc(Cc2ccncc2)cc1 67652 170990909 /nfs/dbraw/zinc/99/09/09/170990909.db2.gz WZXYYQHVDJMIFF-UHFFFAOYSA-N 0 0 184.242 2.255 50 10 in-vitro AECARN Nc1ccc(Cc2cccc(N)c2)cc1 2560530 171007243 /nfs/dbraw/zinc/00/72/43/171007243.db2.gz FGWQCROGAHMWSU-UHFFFAOYSA-N 0 0 198.269 2.442 50 10 in-vitro AECARN Oc1cccc(C(F)(F)F)c1O 3646511 171009661 /nfs/dbraw/zinc/00/96/61/171009661.db2.gz QNQKVMUAFHMBTP-UHFFFAOYSA-N 0 0 178.109 2.117 50 10 AECARN Nc1ccc(Cc2ccc(N)cc2)cc1 19014778 171032999 /nfs/dbraw/zinc/03/29/99/171032999.db2.gz YBRVSVVVWCFQMG-UHFFFAOYSA-N 0 0 198.269 2.442 50 10 biogenic,in-man AECARN CC(=O)CSc1ncc(C)s1 20281789 171038901 /nfs/dbraw/zinc/03/89/01/171038901.db2.gz IZCNJXULUHHSAR-UHFFFAOYSA-N 0 0 187.289 2.133 50 10 in-vitro AECARN CC(=O)C(=O)c1cccc(Cl)c1 58520130 171101543 /nfs/dbraw/zinc/10/15/43/171101543.db2.gz OXRBHYVHVKOEQX-UHFFFAOYSA-N 0 0 182.606 2.112 50 10 in-vitro AECARN CS(C)=CC(=O)Cc1ccccc1 71405338 171107267 /nfs/dbraw/zinc/10/72/67/171107267.db2.gz CIFKSVLIQXXGEM-UHFFFAOYSA-N 0 0 194.299 2.129 50 10 AECARN Oc1ccc(C(F)(F)F)cc1O 71445268 171107420 /nfs/dbraw/zinc/10/74/20/171107420.db2.gz RZFLJQHPAGLLPF-UHFFFAOYSA-N 0 0 178.109 2.117 50 10 AECARN Oc1ccc(F)cc1C[NH+]1CCCC1 139746720 171159502 /nfs/dbraw/zinc/15/95/02/171159502.db2.gz BFWQQJVWNSATTO-UHFFFAOYSA-N 0 0 195.237 2.127 50 10 AECARN CC(C)c1cccc(O)c1O 895453 171213264 /nfs/dbraw/zinc/21/32/64/171213264.db2.gz XLZHGKDRKSKCAU-UHFFFAOYSA-N 0 0 152.193 2.221 50 10 in-vitro AECARN CC(=O)C(=O)Cc1ccc(Cl)cc1 106873916 325618651 /nfs/dbraw/zinc/61/86/51/325618651.db2.gz GPSSOIKBWSJKDU-UHFFFAOYSA-N 0 0 196.633 2.041 50 10 AECARN Cc1ccc(C)n1-c1ncccc1O 92907 342926367 /nfs/dbraw/zinc/92/63/67/342926367.db2.gz HHDMLMOSQQBISY-UHFFFAOYSA-N 0 0 188.230 2.195 50 10 in-vitro AECARN CCCC(=O)Nc1ccc(N)cc1 123129 342927163 /nfs/dbraw/zinc/92/71/63/342927163.db2.gz LFXCELCZRVHGIJ-UHFFFAOYSA-N 0 0 178.235 2.007 50 10 in-vitro AECARN Cc1cc(-n2c(C)ccc2C)no1 140872 342928135 /nfs/dbraw/zinc/92/81/35/342928135.db2.gz TYORYTQOHKTVOQ-UHFFFAOYSA-N 0 0 176.219 2.391 50 10 AECARN CC1(C)C(=O)c2ccccc2C1=O 330171 342933190 /nfs/dbraw/zinc/93/31/90/342933190.db2.gz BNPBWSGZTORGIH-UHFFFAOYSA-N 0 0 174.199 2.092 50 10 in-vitro AECARN Oc1c(Cl)ccc(Cl)c1O 896610 342941984 /nfs/dbraw/zinc/94/19/84/342941984.db2.gz OLCABUKQCUOXNU-UHFFFAOYSA-N 0 0 179.002 2.405 50 10 in-vitro AECARN Nc1ccc(Cc2ccccn2)cc1 1301187 342944045 /nfs/dbraw/zinc/94/40/45/342944045.db2.gz UTLDQPSPINRRLM-UHFFFAOYSA-N 0 0 184.242 2.255 50 10 in-vitro AECARN CCCCc1ccc(O)c(O)c1 1533190 342946580 /nfs/dbraw/zinc/94/65/80/342946580.db2.gz LAVPWYRENKSWJM-UHFFFAOYSA-N 0 0 166.220 2.440 50 10 in-vitro AECARN CCCCOc1ccc(N)cc1 1686943 342958374 /nfs/dbraw/zinc/95/83/74/342958374.db2.gz UBRIHZOFEJHMIT-UHFFFAOYSA-N 0 0 165.236 2.448 50 10 in-vitro AECARN C[C@H]1Nc2ccccc2N[C@@H]1C 1704430 342960632 /nfs/dbraw/zinc/96/06/32/342960632.db2.gz JKMHQZSBOQTMRG-HTQZYQBOSA-N 0 0 162.236 2.301 50 10 AECARN CC(C)Oc1ccc(N)cc1 2522760 342974394 /nfs/dbraw/zinc/97/43/94/342974394.db2.gz MLNFMFAMNBGAQT-UHFFFAOYSA-N 0 0 151.209 2.056 50 10 in-vitro AECARN CC1=NC(=S)SC(C)(C)C1 4403951 342991442 /nfs/dbraw/zinc/99/14/42/342991442.db2.gz DLBJODXBDQMKRQ-UHFFFAOYSA-N 0 0 173.306 2.290 50 10 AECARN CN(C)c1ccc(/C=C\[N+](=O)[O-])cc1 4676171 342994167 /nfs/dbraw/zinc/99/41/67/342994167.db2.gz RIXCESCQOUSSJX-FPLPWBNLSA-N 0 0 192.218 2.000 50 10 AECARN CC1=C/C(=C\c2ccco2)C(=O)O1 4712214 342994609 /nfs/dbraw/zinc/99/46/09/342994609.db2.gz XCVQQBHDOYUYDL-SOFGYWHQSA-N 0 0 176.171 2.124 50 10 AECARN CC(C)Cc1ccc(N)cc1 5138306 342999244 /nfs/dbraw/zinc/99/92/44/342999244.db2.gz JSHQATXVCGCYJQ-UHFFFAOYSA-N 0 0 149.237 2.467 50 10 in-vitro AECARN CC[C@H](C)Oc1ccc(N)cc1 8702434 343020225 /nfs/dbraw/zinc/02/02/25/343020225.db2.gz KBARUYSFNLJALB-QMMMGPOBSA-N 0 0 165.236 2.446 50 10 in-vitro AECARN CN(C)c1ccc2c(c1)CCCN2 9646657 343021545 /nfs/dbraw/zinc/02/15/45/343021545.db2.gz OHCVHHJFTXAXQX-UHFFFAOYSA-N 0 0 176.263 2.111 50 10 in-vitro AECARN CC1=C/C(=C\c2ccc(C)o2)C(=O)O1 12341697 343028613 /nfs/dbraw/zinc/02/86/13/343028613.db2.gz VULWACYUPOTVEH-RMKNXTFCSA-N 0 0 190.198 2.432 50 10 AECARN CN(C)N=Nc1ccc2[nH]cnc2c1 13686513 343036733 /nfs/dbraw/zinc/03/67/33/343036733.db2.gz JIWVDIFFDXRHMX-OUKQBFOZSA-N 0 0 189.222 2.123 50 10 AECARN C[C@H]1CCNc2ccccc2N1 32142112 343098276 /nfs/dbraw/zinc/09/82/76/343098276.db2.gz MLRIWPUOMFICTR-QMMMGPOBSA-N 0 0 162.236 2.303 50 10 in-vitro AECARN CCn1ccc2cc(N)ccc21 36949946 343155916 /nfs/dbraw/zinc/15/59/16/343155916.db2.gz IUYBQQPHRWZTTB-UHFFFAOYSA-N 0 0 160.220 2.243 50 10 in-vitro AECARN C[C@H]1CCN(c2ccc(N)cc2)C1 40717652 343221936 /nfs/dbraw/zinc/22/19/36/343221936.db2.gz PPKZUTYFHNQGLF-VIFPVBQESA-N 0 0 176.263 2.115 50 10 in-vitro AECARN Cc1ncn(-c2ccc(N)cc2)c1C 51925456 343295946 /nfs/dbraw/zinc/29/59/46/343295946.db2.gz FHTLMLJMAPKUTM-UHFFFAOYSA-N 0 0 187.246 2.071 50 10 in-vitro AECARN CC1CNc2ccccc2NC1 71378526 343552237 /nfs/dbraw/zinc/55/22/37/343552237.db2.gz BGDQHQHPELLNKQ-UHFFFAOYSA-N 0 0 162.236 2.160 50 10 in-vitro AECARN Cc1cc(Oc2ccc(N)cc2)n[nH]1 75772077 343578281 /nfs/dbraw/zinc/57/82/81/343578281.db2.gz CVFMPFRLYWOSCT-UHFFFAOYSA-N 0 0 189.218 2.093 50 10 in-vitro AECARN Nc1ccc2c(ccn2CCF)c1 87775419 343664073 /nfs/dbraw/zinc/66/40/73/343664073.db2.gz HVMRGBPGQUDFHZ-UHFFFAOYSA-N 0 0 178.210 2.193 50 10 AECARN Cc1ccc(C(=O)CN=[N+]=[N-])cc1 103682487 343727556 /nfs/dbraw/zinc/72/75/56/343727556.db2.gz MFBKIKMYVQMIAQ-UHFFFAOYSA-N 0 0 175.191 2.488 50 10 AECARN CN(C)N=Nc1cccc([N+](=O)[O-])c1 254736397 344936356 /nfs/dbraw/zinc/93/63/56/344936356.db2.gz JKJVFVAYXDTCRD-UHFFFAOYSA-N 0 0 194.194 2.155 50 10 AECARN Oc1cc(Cl)c(Cl)cc1O 28147 351267879 /nfs/dbraw/zinc/26/78/79/351267879.db2.gz ACCHWUWBKYGKNM-UHFFFAOYSA-N 0 0 179.002 2.405 50 10 in-vitro AECARN c1cc2c(cc1N1CCCC1)CCN2 5505 351268394 /nfs/dbraw/zinc/26/83/94/351268394.db2.gz LVYUIPFTJKUOGE-UHFFFAOYSA-N 0 0 188.274 2.255 50 10 AECARN Oc1cc2ccccc2cc1O 388553 351276961 /nfs/dbraw/zinc/27/69/61/351276961.db2.gz JRNGUTKWMSBIBF-UHFFFAOYSA-N 0 0 160.172 2.251 50 10 in-vitro AECARN Oc1ccc2ccccc2c1O 407059 351280092 /nfs/dbraw/zinc/28/00/92/351280092.db2.gz NXPPAOGUKPJVDI-UHFFFAOYSA-N 0 0 160.172 2.251 50 10 biogenic,in-man AECARN Oc1cc(Cl)cc(Cl)c1O 404074 351280237 /nfs/dbraw/zinc/28/02/37/351280237.db2.gz XSXYVLIPQMXCBV-UHFFFAOYSA-N 0 0 179.002 2.405 50 10 in-vitro AECARN CC(C)CC(=O)Nc1ccc(N)cc1 569967 351281697 /nfs/dbraw/zinc/28/16/97/351281697.db2.gz ACHJACAEYOYEBF-UHFFFAOYSA-N 0 0 192.262 2.253 50 10 in-vitro AECARN CC(C)CC(=O)c1ccc(O)c(O)c1 1691680 351294905 /nfs/dbraw/zinc/29/49/05/351294905.db2.gz HREXKWZQGPMOCU-UHFFFAOYSA-N 0 0 194.230 2.327 50 10 AECARN C[C@@H]1Nc2ccccc2N[C@H]1C 1704431 351295979 /nfs/dbraw/zinc/29/59/79/351295979.db2.gz JKMHQZSBOQTMRG-YUMQZZPRSA-N 0 0 162.236 2.301 50 10 AECARN CC[C@@H](C)C(=O)c1ccc(O)c(O)c1 1997641 351301438 /nfs/dbraw/zinc/30/14/38/351301438.db2.gz OEQYBTLDHVLHOC-SSDOTTSWSA-N 0 0 194.230 2.327 50 10 AECARN S=C(c1ccc[nH]1)c1ccc[nH]1 2518935 351308369 /nfs/dbraw/zinc/30/83/69/351308369.db2.gz GZKUQYLJLFWZLO-UHFFFAOYSA-N 0 0 176.244 2.109 50 10 AECARN CC(C)C(=O)c1ccsc1N 2559517 351311458 /nfs/dbraw/zinc/31/14/58/351311458.db2.gz IKIXOTVZPZGDBA-UHFFFAOYSA-N 0 0 169.249 2.169 50 10 AECARN CC(C)COc1ccc(N)cc1 5000139 351336634 /nfs/dbraw/zinc/33/66/34/351336634.db2.gz NDHJFACYRWUMHT-UHFFFAOYSA-N 0 0 165.236 2.304 50 10 in-vitro AECARN CC[C@@H](C)Oc1ccc(N)cc1 8702433 351357423 /nfs/dbraw/zinc/35/74/23/351357423.db2.gz KBARUYSFNLJALB-MRVPVSSYSA-N 0 0 165.236 2.446 50 10 in-vitro AECARN O=NNc1ccc([N+](=O)[O-])cc1 8656046 351357565 /nfs/dbraw/zinc/35/75/65/351357565.db2.gz HQGVXHBMWFDENZ-UHFFFAOYSA-N 0 0 167.124 2.068 50 10 AECARN C[C@@H]1Nc2ccccc2N[C@@H]1C 17426369 351384214 /nfs/dbraw/zinc/38/42/14/351384214.db2.gz JKMHQZSBOQTMRG-OCAPTIKFSA-N 0 0 162.236 2.301 50 10 AECARN C[C@@H]1CCNc2ccccc2N1 32142109 351425346 /nfs/dbraw/zinc/42/53/46/351425346.db2.gz MLRIWPUOMFICTR-MRVPVSSYSA-N 0 0 162.236 2.303 50 10 in-vitro AECARN O[C@@H]1C(=S)C=Cc2ccccc21 34588364 351443503 /nfs/dbraw/zinc/44/35/03/351443503.db2.gz KRRJCAZCWGJSSV-JTQLQIEISA-N 0 0 176.240 2.117 50 10 AECARN C[C@@H]1CCN(c2ccc(N)cc2)C1 40717650 351510717 /nfs/dbraw/zinc/51/07/17/351510717.db2.gz PPKZUTYFHNQGLF-SECBINFHSA-N 0 0 176.263 2.115 50 10 in-vitro AECARN [N-]=[N+]=NCCC[C@@H]1CCC(=O)CC1=O 100013472 351686740 /nfs/dbraw/zinc/68/67/40/351686740.db2.gz GQYUHTIXSZXDBD-SSDOTTSWSA-N 0 0 195.222 2.015 50 10 in-vitro AECARN [N-]=[N+]=NCCC[C@H]1CCC(=O)CC1=O 100013475 351686849 /nfs/dbraw/zinc/68/68/49/351686849.db2.gz GQYUHTIXSZXDBD-ZETCQYMHSA-N 0 0 195.222 2.015 50 10 in-vitro AECARN [N-]=[N+]=NCC(=O)c1cccc(F)c1 103648026 351708640 /nfs/dbraw/zinc/70/86/40/351708640.db2.gz FINVHPDIWMTLSD-UHFFFAOYSA-N 0 0 179.154 2.319 50 10 AECARN O=C1C=C(C(F)(F)F)SC1 100009439 371659157 /nfs/dbraw/zinc/65/91/57/371659157.db2.gz JFSLKQBFXHGCHW-UHFFFAOYSA-N 0 0 168.139 2.473 50 10 in-vitro AECARN C[C@@H](CCO)Sc1nccs1 85144152 573995782 /nfs/dbraw/zinc/99/57/82/573995782.db2.gz SLOFHKICUUXSDO-LURJTMIESA-N 0 0 189.305 2.006 50 10 AECARN Nc1ccc(OCCC2CC2)cc1 83825683 527495678 /nfs/dbraw/zinc/49/56/78/527495678.db2.gz RMQPLRJVKOKFBU-UHFFFAOYSA-N 0 0 177.247 2.448 50 10 AECARN