smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000014492291 178197509 /nfs/dbraw/zinc/19/75/09/178197509.db2.gz UJJFBGPVOMLYGN-UHFFFAOYSA-N 0 0 226.231 2.960 1 5 BFBFRN Oc1cnc2c(ccc3cc4c(cc32)OCO4)c1 ZINC000014489954 183305212 /nfs/dbraw/zinc/30/52/12/183305212.db2.gz NKZCRLAOZWABNB-UHFFFAOYSA-N 0 0 239.230 2.822 1 5 BFBFRN COc1ccc2c(c1)oc1c(O)cccc1c2=O ZINC000095485883 290771826 /nfs/dbraw/zinc/77/18/26/290771826.db2.gz IGEOTHJTYYISJW-UHFFFAOYSA-N 0 0 242.230 2.660 1 5 biogenic,in-vitro BFBFRN Cc1cccn2c1nc1c2[nH]c(=O)c2ccccc12 ZINC000045358807 179354590 /nfs/dbraw/zinc/35/45/90/179354590.db2.gz CRVJPGRMLNHQLC-UHFFFAOYSA-N 0 0 249.273 2.637 1 5 BFBFRN Cn1c(/C=C/c2ccsc2)ncc1[N+](=O)[O-] ZINC000014180787 180625828 /nfs/dbraw/zinc/62/58/28/180625828.db2.gz PMISHSOTVGJZHL-NSCUHMNNSA-N 0 0 235.268 2.560 1 5 BFBFRN O=C(Nc1cccs1)c1ccc([N+](=O)[O-])o1 ZINC000095593669 182385152 /nfs/dbraw/zinc/38/51/52/182385152.db2.gz KRULKWGBNUBDDB-UHFFFAOYSA-N 0 0 238.224 2.502 1 5 BFBFRN O=[N+]([O-])c1cc(C(F)(F)F)cc2nccnc21 ZINC000196123178 182922616 /nfs/dbraw/zinc/92/26/16/182922616.db2.gz RQUAJJGQRWOXIF-UHFFFAOYSA-N 0 0 243.144 2.557 1 5 BFBFRN COc1c(O)ccc2oc3ccccc3c(=O)c21 ZINC000015118964 560228513 /nfs/dbraw/zinc/22/85/13/560228513.db2.gz ATPZBKJDXXSOFC-UHFFFAOYSA-N 0 0 242.230 2.660 1 5 biogenic,in-vitro BFBFRN Cc1cccc(/C=C/c2ncc([N+](=O)[O-])n2C)c1 ZINC000011183267 179002673 /nfs/dbraw/zinc/00/26/73/179002673.db2.gz PESJFJZVBOBKIR-VOTSOKGWSA-N 0 0 243.266 2.807 1 5 BFBFRN CCn1c2ccccc2nc2c(=O)cccc1-2 ZINC000005248024 172148935 /nfs/dbraw/zinc/14/89/35/172148935.db2.gz VEXMPPYJYMDVOH-UHFFFAOYSA-N 0 0 224.263 2.521 1 5 BFBFRN CC[N+](CC)(CC)CCCCCCC(=O)[O-] ZINC000084403291 717135733 /nfs/dbraw/zinc/13/57/33/717135733.db2.gz SEJSAZCQWCHZBD-UHFFFAOYSA-O 0 0 230.372 2.898 1 5 BFBFRN C[N+](C)([O-])CCc1c[nH]c2ccc(Cl)cc12 ZINC000071331760 717133194 /nfs/dbraw/zinc/13/31/94/717133194.db2.gz ITGFEXARMVHCGJ-UHFFFAOYSA-N 0 0 238.718 2.938 1 5 BFBFRN Cc1cc2nc3ccccc3n2c2nc(N)ccc12 ZINC000031870820 178303892 /nfs/dbraw/zinc/30/38/92/178303892.db2.gz YZMMEEUYSYZYLT-UHFFFAOYSA-N 0 0 248.289 2.926 1 5 BFBFRN CC[N+](C)(CC)CCCCCCC(=O)[O-] ZINC000084385982 717135926 /nfs/dbraw/zinc/13/59/26/717135926.db2.gz VRYDNRURJDEXLC-UHFFFAOYSA-O 0 0 216.345 2.508 1 5 BFBFRN Cc1ccc2c(N)nc3ccccc3c2n1 ZINC000169350067 178941767 /nfs/dbraw/zinc/94/17/67/178941767.db2.gz ZXHFXJMJCZTEPI-UHFFFAOYSA-N 0 0 209.252 2.674 1 5 BFBFRN Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1 ZINC000000387487 178981313 /nfs/dbraw/zinc/98/13/13/178981313.db2.gz NAEKWEIVYGPBHT-UHFFFAOYSA-N 0 0 227.223 2.704 3 5 BFBFRN C/C=C1\C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000064539384 188304067 /nfs/dbraw/zinc/30/40/67/188304067.db2.gz KTMPJWDEZWKVAB-KTCFKHIFSA-N 0 0 247.250 2.775 1 5 BFBFRN O=[N+]([O-])c1cc2c(cn1)[nH]c1ccccc12 ZINC000100660580 182925715 /nfs/dbraw/zinc/92/57/15/182925715.db2.gz YZBJLGYBBNTKKL-UHFFFAOYSA-N 0 0 213.196 2.576 1 5 in-vivo BFBFRN O=c1cc2ccccn2c2ccc(Cl)cc12 ZINC000100991363 183262665 /nfs/dbraw/zinc/26/26/65/183262665.db2.gz JRZQERFSQFVPBH-UHFFFAOYSA-O 0 0 230.674 2.938 1 5 BFBFRN COc1ccc(C)c2[nH]c3ccccc3c(=O)c12 ZINC000058582848 175070782 /nfs/dbraw/zinc/07/07/82/175070782.db2.gz RJLFAXJBQYHBOF-UHFFFAOYSA-N 0 0 239.274 2.998 1 5 BFBFRN COc1ccc(OC)c2nc3ccccc3nc12 ZINC000005125116 175171368 /nfs/dbraw/zinc/17/13/68/175171368.db2.gz XSNGJHHLSHMCND-UHFFFAOYSA-N 0 0 240.262 2.800 1 5 BFBFRN Cc1cc2cc(O)c3c(O)cccc3c2oc1=O ZINC000014612971 178295739 /nfs/dbraw/zinc/29/57/39/178295739.db2.gz UYYWTMFSNPFAND-UHFFFAOYSA-N 0 0 242.230 2.666 1 5 BFBFRN Cc1ccc(O)c2c(=O)c3ccccc3[nH]c12 ZINC000058602904 178804718 /nfs/dbraw/zinc/80/47/18/178804718.db2.gz DSDYTOBICLMNQT-UHFFFAOYSA-N 0 0 225.247 2.695 1 5 BFBFRN Cc1ccccc1/C=C/c1ncc([N+](=O)[O-])n1C ZINC000040974324 179243978 /nfs/dbraw/zinc/24/39/78/179243978.db2.gz HXWXOBFQDBLXKI-BQYQJAHWSA-N 0 0 243.266 2.807 1 5 BFBFRN Cc1nnc2sc3cc4ccccc4c-3nn12 ZINC000072116469 180451045 /nfs/dbraw/zinc/45/10/45/180451045.db2.gz LTCLHHNCPRTEGC-UHFFFAOYSA-N 0 0 240.291 2.752 1 5 BFBFRN Cc1cc2cc3ccccc3cc2c(=O)[nH]1 ZINC000017224323 178295817 /nfs/dbraw/zinc/29/58/17/178295817.db2.gz OUQRGDPKEWFVAN-UHFFFAOYSA-N 0 0 209.248 2.990 1 5 BFBFRN Cc1ccc(/C=C/c2ncc([N+](=O)[O-])n2C)cc1 ZINC000014180779 178356276 /nfs/dbraw/zinc/35/62/76/178356276.db2.gz NCZRWIJIOVVGQF-BQYQJAHWSA-N 0 0 243.266 2.807 1 5 BFBFRN Cc1cccc2nc3c([nH]c(=O)c4ccccc34)n21 ZINC000045348102 179231096 /nfs/dbraw/zinc/23/10/96/179231096.db2.gz HTKOKKOVQKATLA-UHFFFAOYSA-N 0 0 249.273 2.637 1 5 BFBFRN c1cc2c3c(cc4nccnc4c3c1)OCC2 ZINC000072106144 183373899 /nfs/dbraw/zinc/37/38/99/183373899.db2.gz INPNKCRIQHJUDY-UHFFFAOYSA-N 0 0 222.247 2.718 1 5 BFBFRN COc1cccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c1 ZINC000028770613 175289717 /nfs/dbraw/zinc/28/97/17/175289717.db2.gz QCFZUMHDTALWNP-QWHCGFSZSA-N 0 0 233.267 2.774 1 5 BFBFRN O=c1cc2ccccn2c2cccc(Cl)c12 ZINC000000017725 183263008 /nfs/dbraw/zinc/26/30/08/183263008.db2.gz RTLDJHACRZJMMP-UHFFFAOYSA-O 0 0 230.674 2.938 1 5 BFBFRN COc1ccc2oc3cccc(O)c3c(=O)c2c1 ZINC000015119030 175232537 /nfs/dbraw/zinc/23/25/37/175232537.db2.gz YYEBGEJSHOBJIB-UHFFFAOYSA-N 0 0 242.230 2.660 1 5 biogenic,in-vitro BFBFRN O=c1c2ccccc2oc2ccc3c(c21)OCO3 ZINC000015118966 560228486 /nfs/dbraw/zinc/22/84/86/560228486.db2.gz FFZOJIXJAMHBEG-UHFFFAOYSA-N 0 0 240.214 2.675 1 5 biogenic,in-vitro BFBFRN O=c1ccc2c(Cl)c3ccccc3nc2o1 ZINC000040422510 183001116 /nfs/dbraw/zinc/00/11/16/183001116.db2.gz CXHXKBWHAWPPRT-UHFFFAOYSA-N 0 0 231.638 2.995 1 5 BFBFRN CCCc1cnc2c1c1[nH][nH]cc1cc2[N+](=O)[O-] ZINC000096258220 169562235 /nfs/dbraw/zinc/56/22/35/169562235.db2.gz BPAKNMGGDYICAU-UHFFFAOYSA-N 0 0 244.254 2.905 1 5 BFBFRN NC(=O)c1c[nH]c2c1ccc1c3ccccc3[nH]c12 ZINC000045287886 181287338 /nfs/dbraw/zinc/28/73/38/181287338.db2.gz MXZKCOUOYWSEKW-UHFFFAOYSA-N 0 0 249.273 2.901 1 5 BFBFRN CCn1c2ccccc2c(=O)c2c(O)cccc21 ZINC000064549652 172148439 /nfs/dbraw/zinc/14/84/39/172148439.db2.gz GCUXANMXCMQXLH-UHFFFAOYSA-N 0 0 239.274 2.880 1 5 BFBFRN Cc1ccc2oc(=O)c3cc(N)ccc3c2c1 ZINC000028359050 178987044 /nfs/dbraw/zinc/98/70/44/178987044.db2.gz WZOQJGOOSNLIJE-UHFFFAOYSA-N 0 0 225.247 2.837 1 5 BFBFRN CCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] ZINC000005647527 169025011 /nfs/dbraw/zinc/02/50/11/169025011.db2.gz ZXRKSBGQDZHLKU-UHFFFAOYSA-N 0 0 246.266 2.724 1 5 BFBFRN Cc1c2c(c([N+](=O)[O-])c(N)c1C)CC(C)(C)O2 ZINC000013652069 177577135 /nfs/dbraw/zinc/57/71/35/177577135.db2.gz QNRVIDFEWYNOAM-UHFFFAOYSA-N 0 0 236.271 2.507 1 5 BFBFRN O=c1oc2ccccc2c2nc3c(cc12)CCC3 ZINC000098085341 188148484 /nfs/dbraw/zinc/14/84/84/188148484.db2.gz PWZUCZLKBNJKBG-UHFFFAOYSA-N 0 0 237.258 2.830 1 5 BFBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1 ZINC000095571973 182929298 /nfs/dbraw/zinc/92/92/98/182929298.db2.gz MCCJFVMDPHUVBD-VXGBXAGGSA-N 0 0 246.266 2.888 1 5 BFBFRN Cc1cc(NCc2ccccc2[N+](=O)[O-])no1 ZINC000083359410 178172592 /nfs/dbraw/zinc/17/25/92/178172592.db2.gz IPEZONMIMPKLNS-UHFFFAOYSA-N 0 0 233.227 2.503 1 5 BFBFRN Cc1cc(=O)cc2[nH]c3ccccc3c(O)c1-2 ZINC000039434888 178199090 /nfs/dbraw/zinc/19/90/90/178199090.db2.gz HUZFKIQCTCISPL-UHFFFAOYSA-N 0 0 225.247 2.695 1 5 BFBFRN O=[N+]([O-])c1ccc2ncn(-c3ccccc3)c2c1 ZINC000013782588 182943048 /nfs/dbraw/zinc/94/30/48/182943048.db2.gz SZILZCFXXPCKCB-UHFFFAOYSA-N 0 0 239.234 2.934 1 5 BFBFRN O=[N+]([O-])c1ccc2nn(Cc3ccco3)cc2c1 ZINC000002480295 182942280 /nfs/dbraw/zinc/94/22/80/182942280.db2.gz CYASUOOXPMJURV-UHFFFAOYSA-N 0 0 243.222 2.586 1 5 BFBFRN Oc1ccc2ncc3cc4c(cc3c2c1)OCO4 ZINC000000338704 183286890 /nfs/dbraw/zinc/28/68/90/183286890.db2.gz DRMSETIEULMMIP-UHFFFAOYSA-N 0 0 239.230 2.822 1 5 BFBFRN CC[N+](CC)(CC)CCCCCC(=O)[O-] ZINC000038525715 717126326 /nfs/dbraw/zinc/12/63/26/717126326.db2.gz VSQDQUVUPXIAHJ-UHFFFAOYSA-O 0 0 216.345 2.508 1 5 BFBFRN CC[N+](CCCCC(=O)[O-])(C(C)C)C(C)C ZINC000084385805 717135879 /nfs/dbraw/zinc/13/58/79/717135879.db2.gz UJXLKYANCKNHJU-UHFFFAOYSA-O 0 0 230.372 2.895 1 5 BFBFRN Cc1cc2c3ccccc3n3c2c(ccc3=O)n1 ZINC000035855485 178293986 /nfs/dbraw/zinc/29/39/86/178293986.db2.gz RKIVKCXKGXYVNA-UHFFFAOYSA-N 0 0 234.258 2.747 1 5 BFBFRN O=c1c2[nH]ccc2c(=S)[nH]c2ccccc21 ZINC000101378713 183254132 /nfs/dbraw/zinc/25/41/32/183254132.db2.gz DFHANVMLEFQYPM-UHFFFAOYSA-N 0 0 228.276 2.729 1 5 BFBFRN O=c1c2c3c(cccn3c3cccc(F)c13)CC2 ZINC000102126489 183255654 /nfs/dbraw/zinc/25/56/54/183255654.db2.gz IWRSKBFBYHNFLF-UHFFFAOYSA-O 0 0 240.257 2.522 1 5 BFBFRN O=c1cc2ccccn2c2cc(Cl)ccc12 ZINC000001647618 183262418 /nfs/dbraw/zinc/26/24/18/183262418.db2.gz YDUKTMBOBFQXDO-UHFFFAOYSA-O 0 0 230.674 2.938 1 5 BFBFRN CCCn1c(C)cc(=O)c2cc([N+](=O)[O-])ccc21 ZINC000000269761 169611849 /nfs/dbraw/zinc/61/18/49/169611849.db2.gz ABOYQZUFKGZJMS-UHFFFAOYSA-N 0 0 246.266 2.628 1 5 BFBFRN Cc1ccn2c(c1)nc1c2[nH]c(=O)c2ccccc12 ZINC000045388992 581093683 /nfs/dbraw/zinc/09/36/83/581093683.db2.gz JEDKTAGQILYLBM-UHFFFAOYSA-N 0 0 249.273 2.637 1 5 BFBFRN O=[N+]([O-])c1cccc2c1ncn2-c1ccccc1 ZINC000013782615 182947434 /nfs/dbraw/zinc/94/74/34/182947434.db2.gz OOUYIJDBPFMTDV-UHFFFAOYSA-N 0 0 239.234 2.934 1 5 BFBFRN O=c1ccc2nccc3c4ccc(F)cc4n1c32 ZINC000040979207 183002087 /nfs/dbraw/zinc/00/20/87/183002087.db2.gz QHFNPWGDQLOQIW-UHFFFAOYSA-N 0 0 238.221 2.578 1 5 BFBFRN O=c1cc2ccccn2c2c(Cl)cccc12 ZINC000000022105 183262905 /nfs/dbraw/zinc/26/29/05/183262905.db2.gz FLJBLCAZPFDCPE-UHFFFAOYSA-O 0 0 230.674 2.938 1 5 BFBFRN CNc1ccc(-c2cccc([N+](=O)[O-])c2)cn1 ZINC000061904335 173475544 /nfs/dbraw/zinc/47/55/44/173475544.db2.gz RLTIYRKCJZVKEA-UHFFFAOYSA-N 0 0 229.239 2.699 3 5 BFBFRN COc1cc2nc3ccccc3nc2cc1OC ZINC000014651244 175028381 /nfs/dbraw/zinc/02/83/81/175028381.db2.gz YQIADNJBCIVZAI-UHFFFAOYSA-N 0 0 240.262 2.800 1 5 BFBFRN