smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(CN(C)Cc2ccccc2[O-])o1 ZINC000111236093 383843304 /nfs/dbraw/zinc/84/33/04/383843304.db2.gz KAAXCVMRTPCTET-UHFFFAOYSA-N -1 3 233.271 1.716 50 10 BDCAHM C[C@@H](Nn1cnnc1)c1cc(Cl)ccc1[O-] ZINC000000526627 342689385 /nfs/dbraw/zinc/68/93/85/342689385.db2.gz FJVNVFKWUSPLRI-SSDOTTSWSA-N -1 3 238.678 1.942 50 10 BDCAHM Cc1cccc(/N=N/N2CCC(=O)[N-]2)c1 ZINC000100145263 179003621 /nfs/dbraw/zinc/00/36/21/179003621.db2.gz IHTGIJJZABUXDC-ACCUITESSA-N -1 3 204.233 1.731 50 10 BDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2)S1 ZINC000004492246 187928604 /nfs/dbraw/zinc/92/86/04/187928604.db2.gz QMKPYQOFBUYLQJ-JXMROGBWSA-N -1 3 246.291 1.793 50 10 BDCAHM CCc1cc(=O)oc2c(O)c([O-])ccc12 ZINC000000615051 342691036 /nfs/dbraw/zinc/69/10/36/342691036.db2.gz HQQDEMPEVPICJD-UHFFFAOYSA-N -1 3 206.197 1.767 50 10 biogenic BDCAHM Cc1nc2c(ccc([O-])c2CN2CCOCC2)[nH]1 ZINC000031809622 180064317 /nfs/dbraw/zinc/06/43/17/180064317.db2.gz NASWQTZQJWQZLD-UHFFFAOYSA-N -1 3 247.298 1.409 50 10 BDCAHM Nc1nonc1N=Nc1ccc([O-])cc1 ZINC000005344389 983098217 /nfs/dbraw/zinc/09/82/17/983098217.db2.gz WXOVYDRBUVBCOB-ZHACJKMWSA-N -1 3 205.177 1.773 50 10 BDCAHM O=c1[nH][n-]cc1C=Nc1ccccc1Cl ZINC000100392065 384431434 /nfs/dbraw/zinc/43/14/34/384431434.db2.gz GHGIIBIZZBWCGP-ALCCZGGFSA-N -1 3 221.647 1.751 50 10 BDCAHM CN(C)/C=C1\C(=O)N(C)N=C1c1ccccc1[O-] ZINC000034171259 172351212 /nfs/dbraw/zinc/35/12/12/172351212.db2.gz DXSWVDQERSYGJW-NTMALXAHSA-N -1 3 245.282 1.014 50 10 BDCAHM CN(C)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000032155470 187256564 /nfs/dbraw/zinc/25/65/64/187256564.db2.gz DMNVKQMHEBSETA-UHFFFAOYSA-N -1 3 241.203 1.270 50 10 BDCAHM O=c1[nH][n-]cc1C=Nc1ccccc1Cl ZINC000100392067 384431127 /nfs/dbraw/zinc/43/11/27/384431127.db2.gz GHGIIBIZZBWCGP-FNORWQNLSA-N -1 3 221.647 1.751 50 10 BDCAHM O=c1[n-][nH]cc1C=Nc1ccc(F)cc1F ZINC000095921840 388790069 /nfs/dbraw/zinc/79/00/69/388790069.db2.gz QUNUPXXPZCSPTD-XQRVVYSFSA-N -1 3 223.182 1.376 50 10 BDCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=O ZINC000101449665 168135282 /nfs/dbraw/zinc/13/52/82/168135282.db2.gz IVKYQKRWXQIXHB-YFHOEESVSA-N -1 3 202.213 1.851 50 10 BDCAHM C[C@H](Nn1cnnc1)c1cc(Cl)ccc1[O-] ZINC000000526625 342689388 /nfs/dbraw/zinc/68/93/88/342689388.db2.gz FJVNVFKWUSPLRI-ZETCQYMHSA-N -1 3 238.678 1.942 50 10 BDCAHM O=CN1CCC(=S)[N-]c2ccccc21 ZINC000007089618 384174024 /nfs/dbraw/zinc/17/40/24/384174024.db2.gz YKFODXUWTPPGBO-UHFFFAOYSA-N -1 3 206.270 1.792 50 10 BDCAHM CC(C)C[C@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000000081016 187244440 /nfs/dbraw/zinc/24/44/40/187244440.db2.gz CKOZCUWWRVLXLB-NSHDSACASA-N -1 3 237.299 1.981 50 10 BDCAHM [O-]c1ccc(C(=S)N2CCOCC2)cc1O ZINC000000039177 183267263 /nfs/dbraw/zinc/26/72/63/183267263.db2.gz HZWBGACCXATQKL-UHFFFAOYSA-N -1 3 239.296 1.106 50 10 BDCAHM [O-]c1ccccc1C1=NN[C@](O)(C(F)(F)F)C1 ZINC000000187708 183302507 /nfs/dbraw/zinc/30/25/07/183302507.db2.gz XBIXRQKLDQLKKB-SECBINFHSA-N -1 3 246.188 1.341 50 10 BDCAHM O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21 ZINC000003875803 387553167 /nfs/dbraw/zinc/55/31/67/387553167.db2.gz JPICKYUTICNNNJ-UHFFFAOYSA-N -1 3 240.214 1.873 50 10 biogenic,in-vitro BDCAHM CS(=O)(=O)Nc1ccc([O-])c(Cl)c1 ZINC000003077159 388363725 /nfs/dbraw/zinc/36/37/25/388363725.db2.gz KFHCRGQSDAWNLS-UHFFFAOYSA-N -1 3 221.665 1.417 50 10 BDCAHM O=c1[nH][n-]cc1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000004053585 384039030 /nfs/dbraw/zinc/03/90/30/384039030.db2.gz WKZRCOKBOUFSBS-FNORWQNLSA-N -1 3 232.199 1.006 50 10 BDCAHM [O-]c1ccc(Cl)cc1CNn1cnnc1 ZINC000000793986 183272835 /nfs/dbraw/zinc/27/28/35/183272835.db2.gz DXHHDPYDOJGYAV-UHFFFAOYSA-N -1 3 224.651 1.381 50 10 BDCAHM CCCCOC(=O)c1cc(O)c([O-])c(O)c1 ZINC000001665979 383917323 /nfs/dbraw/zinc/91/73/23/383917323.db2.gz XOPOEBVTQYAOSV-UHFFFAOYSA-N -1 3 226.228 1.760 50 10 biogenic,in-vitro BDCAHM O=C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000003860369 384030119 /nfs/dbraw/zinc/03/01/19/384030119.db2.gz QBPFLULOKWLNNW-UHFFFAOYSA-N -1 3 240.214 1.873 50 10 endogenous,world BDCAHM CC(C)NCC(=O)c1ccc([O-])c(O)c1 ZINC000053193262 167096936 /nfs/dbraw/zinc/09/69/36/167096936.db2.gz BIQMIYWSZZTXEX-UHFFFAOYSA-N -1 3 209.245 1.279 50 10 biogenic BDCAHM [O-]c1c(O)cc(Br)cc1O ZINC000097437811 183257009 /nfs/dbraw/zinc/25/70/09/183257009.db2.gz GZKWULQSPPFVMV-UHFFFAOYSA-N -1 3 205.007 1.566 50 10 BDCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=O ZINC000100708979 168135206 /nfs/dbraw/zinc/13/52/06/168135206.db2.gz IVKYQKRWXQIXHB-JXMROGBWSA-N -1 3 202.213 1.851 50 10 BDCAHM C[C@]12CCc3cc([O-])ccc3C1=NNC2=O ZINC000019908747 525353122 /nfs/dbraw/zinc/35/31/22/525353122.db2.gz KZANUZRSQRRBCE-LBPRGKRZSA-N -1 3 216.240 1.179 50 10 BDCAHM O=C1[N-]C(=S)C(=Cc2ccco2)C(=O)N1 ZINC000001249582 353108577 /nfs/dbraw/zinc/10/85/77/353108577.db2.gz LHFAFLUHGHYZCS-XQRVVYSFSA-N -1 3 222.225 1.034 50 10 BDCAHM CN(C)C(C)(C)C(=O)c1ccc([O-])c(O)c1 ZINC000096027101 371380802 /nfs/dbraw/zinc/38/08/02/371380802.db2.gz UWHLHWDZGPSFHM-UHFFFAOYSA-N -1 3 223.272 1.621 50 10 BDCAHM [O-]c1c(O)cccc1I ZINC000059636950 183293245 /nfs/dbraw/zinc/29/32/45/183293245.db2.gz HUMAHCJCCNMIGP-UHFFFAOYSA-N -1 3 236.008 1.702 50 10 BDCAHM CN1CCN(Cc2ccc(Cl)cc2[O-])CC1 ZINC000258239602 173088862 /nfs/dbraw/zinc/08/88/62/173088862.db2.gz ZOVMOKHUPAZNGJ-UHFFFAOYSA-N -1 3 240.734 1.793 50 10 BDCAHM COc1ccc(/N=N/N2CCC(=O)[N-]2)cc1 ZINC000001395508 175049962 /nfs/dbraw/zinc/04/99/62/175049962.db2.gz NHAWCNSLVLGLBW-ACCUITESSA-N -1 3 220.232 1.431 50 10 BDCAHM COc1ccccc1N=Cc1c[n-][nH]c1=O ZINC000006294961 175336208 /nfs/dbraw/zinc/33/62/08/175336208.db2.gz QDOXCKCEQKEWGM-SOFGYWHQSA-N -1 3 217.228 1.107 50 10 BDCAHM O=c1cccc2cc(O)c(O)c([O-])c2c1O ZINC000013132551 183002740 /nfs/dbraw/zinc/00/27/40/183002740.db2.gz WDGFFVCWBZVLCE-UHFFFAOYSA-N -1 3 220.180 1.022 50 10 biogenic,in-vivo BDCAHM COC(=O)c1cc(Br)cc([O-])c1O ZINC000005526416 384118420 /nfs/dbraw/zinc/11/84/20/384118420.db2.gz DADZQRYTHXRMPM-UHFFFAOYSA-N -1 3 247.044 1.647 50 10 BDCAHM CCOC(=O)CN(CC)Cc1ccccc1[O-] ZINC000095457055 170217194 /nfs/dbraw/zinc/21/71/94/170217194.db2.gz PQYZODQXMQIIFM-UHFFFAOYSA-N -1 3 237.299 1.777 50 10 BDCAHM C[C@@]12CCc3cc([O-])ccc3C1=NNC2=O ZINC000019908744 525916566 /nfs/dbraw/zinc/91/65/66/525916566.db2.gz KZANUZRSQRRBCE-GFCCVEGCSA-N -1 3 216.240 1.179 50 10 BDCAHM Cc1cc(=O)oc2c1cc(O)c([O-])c2CN(C)C ZINC000038172080 343372293 /nfs/dbraw/zinc/37/22/93/343372293.db2.gz QKMPYRYPPNUYAZ-UHFFFAOYSA-N -1 3 249.266 1.574 50 10 BDCAHM Cc1ccc(/N=N/N2CCC(=O)[N-]2)cc1 ZINC000001395506 178359569 /nfs/dbraw/zinc/35/95/69/178359569.db2.gz YVGBGMRXIKWXMQ-ACCUITESSA-N -1 3 204.233 1.731 50 10 BDCAHM O=C1CSC(=S)N1c1ccccc1[O-] ZINC000001297982 359627347 /nfs/dbraw/zinc/62/73/47/359627347.db2.gz GZZQBXSBVQPQNY-UHFFFAOYSA-N -1 3 225.294 1.757 50 10 BDCAHM NC1=NC(=O)C(=Cc2ccc([O-])cc2)S1 ZINC000013739535 181337917 /nfs/dbraw/zinc/33/79/17/181337917.db2.gz YBHQCJILTOVLHD-YVMONPNESA-N -1 3 220.253 1.321 50 10 in-vitro BDCAHM CC(=O)c1ccc([O-])c(C[NH+](C)C)c1[O-] ZINC000019851131 384544032 /nfs/dbraw/zinc/54/40/32/384544032.db2.gz IUUBPSBZCWWBRA-UHFFFAOYSA-N -1 3 209.245 1.362 50 10 BDCAHM Nc1cc2c(cc1[O-])C(=O)c1ccccc1C2=O ZINC000005224786 342760612 /nfs/dbraw/zinc/76/06/12/342760612.db2.gz CNWWMJSRHGXXAX-UHFFFAOYSA-N -1 3 239.230 1.750 50 10 BDCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=O ZINC000100149373 398329056 /nfs/dbraw/zinc/32/90/56/398329056.db2.gz QDTHIRQDQHTARK-UXBLZVDNSA-N -1 3 220.203 1.990 50 10 BDCAHM O=C(N[C@@H]1CC=CCC1)c1cccc(O)c1[O-] ZINC000126461398 182291714 /nfs/dbraw/zinc/29/17/14/182291714.db2.gz GRLYCQIKXYJUFE-SECBINFHSA-N -1 3 233.267 1.936 50 10 BDCAHM [O-]c1cc(F)c(Br)cc1O ZINC000039096597 183259262 /nfs/dbraw/zinc/25/92/62/183259262.db2.gz WANIKDIRZJEJGF-UHFFFAOYSA-N -1 3 206.998 1.999 50 10 BDCAHM O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21 ZINC000003847495 384029005 /nfs/dbraw/zinc/02/90/05/384029005.db2.gz GUEIZVNYDFNHJU-UHFFFAOYSA-N -1 3 240.214 1.873 50 10 biogenic,in-vivo BDCAHM CCc1nccn1CC(=O)c1ccc([O-])c(O)c1 ZINC000045389565 172025945 /nfs/dbraw/zinc/02/59/45/172025945.db2.gz KRFQWVXRVPHWCH-UHFFFAOYSA-N -1 3 246.266 1.740 50 10 in-vitro BDCAHM CN(Cc1cn(C)nn1)Cc1ccccc1[O-] ZINC000761679471 585418194 /nfs/dbraw/zinc/41/81/94/585418194.db2.gz CRCRMLVZHTXRQT-UHFFFAOYSA-N -1 3 232.287 1.153 50 10 BDCAHM CCN(CC)CC(=O)c1ccc([O-])c(O)c1 ZINC000001602813 350475931 /nfs/dbraw/zinc/47/59/31/350475931.db2.gz YYBGWGLGOFFORL-UHFFFAOYSA-N -1 3 223.272 1.622 50 10 BDCAHM [O-]c1cc(Br)cc(F)c1O ZINC000035855125 183256137 /nfs/dbraw/zinc/25/61/37/183256137.db2.gz NTMLYGHAJRXVMB-UHFFFAOYSA-N -1 3 206.998 1.999 50 10 BDCAHM [O-]c1c(O)cc(Br)cc1F ZINC000035855125 183256141 /nfs/dbraw/zinc/25/61/41/183256141.db2.gz NTMLYGHAJRXVMB-UHFFFAOYSA-N -1 3 206.998 1.999 50 10 BDCAHM O=C1Nc2ccccc2[N-]c2snnc21 ZINC000001409537 386326432 /nfs/dbraw/zinc/32/64/32/386326432.db2.gz TXOHIZXANILXBQ-UHFFFAOYSA-N -1 3 218.241 1.847 50 10 BDCAHM Cc1cc(=O)oc2c1ccc([O-])c2CN(C)C ZINC000000140907 344564516 /nfs/dbraw/zinc/56/45/16/344564516.db2.gz MCRZGRPWUSQQLP-UHFFFAOYSA-N -1 3 233.267 1.869 50 10 BDCAHM COC(=O)[C@@H](NCc1ccccc1[O-])C(C)C ZINC000034751641 356367908 /nfs/dbraw/zinc/36/79/08/356367908.db2.gz LMYFKQMULAOCNF-LBPRGKRZSA-N -1 3 237.299 1.679 50 10 BDCAHM CN1CCCC1=CC=C1SC(=S)[N-]C1=O ZINC000100123484 173001347 /nfs/dbraw/zinc/00/13/47/173001347.db2.gz CVJBCVRBBBKQDB-IUNAMMOKSA-N -1 3 240.353 1.628 50 10 BDCAHM CC(C)OC(=O)c1cc(O)c([O-])c(O)c1 ZINC000000407934 167171790 /nfs/dbraw/zinc/17/17/90/167171790.db2.gz TXGSOSAONMOPDL-UHFFFAOYSA-N -1 3 212.201 1.369 50 10 biogenic,in-vitro BDCAHM COc1cc2ccc(=O)oc2c(O)c1[O-] ZINC000000113309 175026632 /nfs/dbraw/zinc/02/66/32/175026632.db2.gz HAVWRBANWNTOJX-UHFFFAOYSA-N -1 3 208.169 1.213 50 10 biogenic,in-vitro BDCAHM Cc1cc([O-])c(Cl)cc1NS(C)(=O)=O ZINC000011851832 525325365 /nfs/dbraw/zinc/32/53/65/525325365.db2.gz OTNRZLLOBYESGD-UHFFFAOYSA-N -1 3 235.692 1.726 50 10 BDCAHM COC(=O)CNCc1cc(Cl)ccc1[O-] ZINC000090225644 384036724 /nfs/dbraw/zinc/03/67/24/384036724.db2.gz KXCYZXQCZALVFW-UHFFFAOYSA-N -1 3 229.663 1.308 50 10 BDCAHM O=Cc1c([O-])c(O)c(C=O)c2ccccc12 ZINC000016697837 397959586 /nfs/dbraw/zinc/95/95/86/397959586.db2.gz NJAASVGCSYYWPZ-UHFFFAOYSA-N -1 3 216.192 1.876 50 10 BDCAHM CN1CCN(Cc2c([O-])cccc2Cl)CC1 ZINC000154404438 173086020 /nfs/dbraw/zinc/08/60/20/173086020.db2.gz YUOBQFSHPYZTJB-UHFFFAOYSA-N -1 3 240.734 1.793 50 10 BDCAHM Cc1cc(NC(=O)c2ccc(C)c(O)c2[O-])n[nH]1 ZINC000075107613 356840494 /nfs/dbraw/zinc/84/04/94/356840494.db2.gz DBVXPSWEZPFJMG-UHFFFAOYSA-N -1 3 247.254 1.690 50 10 BDCAHM [O-]c1ccc2ccccc2c1CNn1cnnc1 ZINC000000793988 183284687 /nfs/dbraw/zinc/28/46/87/183284687.db2.gz DLTYYNVEUOHNQQ-UHFFFAOYSA-N -1 3 240.266 1.881 50 10 BDCAHM O=c1cc(NCc2ccccc2O)[nH]c(=S)[n-]1 ZINC000075260134 356926528 /nfs/dbraw/zinc/92/65/28/356926528.db2.gz SMUFTHMCOVWKIH-UHFFFAOYSA-N -1 3 249.295 1.750 50 10 BDCAHM O=c1[nH][n-]cc1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000095921841 384408291 /nfs/dbraw/zinc/40/82/91/384408291.db2.gz WKZRCOKBOUFSBS-ALCCZGGFSA-N -1 3 232.199 1.006 50 10 BDCAHM CC(=O)N1CCO[C@H]1c1ccccc1[O-] ZINC000000196876 344622119 /nfs/dbraw/zinc/62/21/19/344622119.db2.gz KCTPOBUKUWLIDW-NSHDSACASA-N -1 3 207.229 1.270 50 10 BDCAHM O=C(N[C@H]1CC=CCC1)c1cccc(O)c1[O-] ZINC000126461179 182327463 /nfs/dbraw/zinc/32/74/63/182327463.db2.gz GRLYCQIKXYJUFE-VIFPVBQESA-N -1 3 233.267 1.936 50 10 BDCAHM CC(C)=C[C@@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000000080992 383824303 /nfs/dbraw/zinc/82/43/03/383824303.db2.gz KUSSSTDGWHNLGI-LLVKDONJSA-N -1 3 235.283 1.901 50 10 BDCAHM O=C(c1cccc(O)c1[O-])N1CCSCC1 ZINC000163268832 388373999 /nfs/dbraw/zinc/37/39/99/388373999.db2.gz QGDTXOSRFOHNKZ-UHFFFAOYSA-N -1 3 239.296 1.287 50 10 BDCAHM Cc1ccc(C(=O)NC2CC=CC2)c([O-])c1O ZINC000097059824 388831979 /nfs/dbraw/zinc/83/19/79/388831979.db2.gz REPMVVSKRQLXLV-UHFFFAOYSA-N -1 3 233.267 1.855 50 10 BDCAHM [O-]c1ccc(F)cc1CN1CCOCC1 ZINC000138988455 183274479 /nfs/dbraw/zinc/27/44/79/183274479.db2.gz BGESHHOKSIOPOK-UHFFFAOYSA-N -1 3 211.236 1.364 50 10 BDCAHM [O-]c1ccc2ccncc2c1CN1CCOCC1 ZINC000028900246 183284868 /nfs/dbraw/zinc/28/48/68/183284868.db2.gz XZLSMAUJMGCHJA-UHFFFAOYSA-N -1 3 244.294 1.773 50 10 BDCAHM COc1ccc(CN2CCOCC2)c([O-])c1 ZINC000019632979 175101617 /nfs/dbraw/zinc/10/16/17/175101617.db2.gz LKTFQWVSCXYFNL-UHFFFAOYSA-N -1 3 223.272 1.233 50 10 BDCAHM COc1cc(C=O)cc(CN(C)C)c1[O-] ZINC000020218659 342977567 /nfs/dbraw/zinc/97/75/67/342977567.db2.gz VKEQLWUOIPAOPW-UHFFFAOYSA-N -1 3 209.245 1.275 50 10 BDCAHM CC(=O)N1CCO[C@@H]1c1ccccc1[O-] ZINC000000196879 344622063 /nfs/dbraw/zinc/62/20/63/344622063.db2.gz KCTPOBUKUWLIDW-LLVKDONJSA-N -1 3 207.229 1.270 50 10 BDCAHM CCCOC(=O)c1cc(O)c([O-])c(O)c1 ZINC000001532172 169300627 /nfs/dbraw/zinc/30/06/27/169300627.db2.gz ZTHYODDOHIVTJV-UHFFFAOYSA-N -1 3 212.201 1.370 50 10 endogenous,investigational BDCAHM O=c1[n-][nH]cc1C=Nc1ccc(F)cc1F ZINC000003210196 388368085 /nfs/dbraw/zinc/36/80/85/388368085.db2.gz QUNUPXXPZCSPTD-GQCTYLIASA-N -1 3 223.182 1.376 50 10 BDCAHM COc1ccccc1N=Cc1c[n-][nH]c1=O ZINC000095921835 175335974 /nfs/dbraw/zinc/33/59/74/175335974.db2.gz QDOXCKCEQKEWGM-VURMDHGXSA-N -1 3 217.228 1.107 50 10 BDCAHM [O-]c1ccccc1C1=NN[C@@](O)(C(F)(F)F)C1 ZINC000000187705 183301370 /nfs/dbraw/zinc/30/13/70/183301370.db2.gz XBIXRQKLDQLKKB-VIFPVBQESA-N -1 3 246.188 1.341 50 10 BDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccco2)S1 ZINC000071774303 384000378 /nfs/dbraw/zinc/00/03/78/384000378.db2.gz ZRQPYDLSAHNTML-VMPITWQZSA-N -1 3 236.252 1.386 50 10 BDCAHM COc1ccc(Br)c([O-])c1O ZINC000000395997 175051461 /nfs/dbraw/zinc/05/14/61/175051461.db2.gz FRPLUCSOQCYPPX-UHFFFAOYSA-N -1 3 219.034 1.869 50 10 BDCAHM CON(C)Cc1cc2c(cc1[O-])OCO2 ZINC000026554722 343106978 /nfs/dbraw/zinc/10/69/78/343106978.db2.gz BBLRBXIVPBRKJX-UHFFFAOYSA-N -1 3 211.217 1.114 50 10 BDCAHM [O-]c1cccc(Cl)c1CN1CCOCC1 ZINC000154515552 183293037 /nfs/dbraw/zinc/29/30/37/183293037.db2.gz UVEJNGCSTPQXEQ-UHFFFAOYSA-N -1 3 227.691 1.878 50 10 BDCAHM CC(C)COC(=O)c1cc(O)c([O-])c(O)c1 ZINC000001729187 383930749 /nfs/dbraw/zinc/93/07/49/383930749.db2.gz UCLHVCFKZSLALE-UHFFFAOYSA-N -1 3 226.228 1.616 50 10 biogenic,in-vitro BDCAHM Cc1ccc(C(=O)NCCCF)c([O-])c1O ZINC000097060311 384634486 /nfs/dbraw/zinc/63/44/86/384634486.db2.gz DPFMTUDTAMXWHF-UHFFFAOYSA-N -1 3 227.235 1.496 50 10 BDCAHM [O-]c1ccc(Cl)cc1CN1CCOCC1 ZINC000031614458 183273984 /nfs/dbraw/zinc/27/39/84/183273984.db2.gz OWHKKIREZBPVEK-UHFFFAOYSA-N -1 3 227.691 1.878 50 10 BDCAHM CC(C)=C[C@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000000080988 383823565 /nfs/dbraw/zinc/82/35/65/383823565.db2.gz KUSSSTDGWHNLGI-NSHDSACASA-N -1 3 235.283 1.901 50 10 BDCAHM CC(C)C[C@@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000000081018 342673267 /nfs/dbraw/zinc/67/32/67/342673267.db2.gz CKOZCUWWRVLXLB-LLVKDONJSA-N -1 3 237.299 1.981 50 10 BDCAHM CC(C)(C)C1CCC2(CC1)N=NC([S-])NN2 ZINC000000303045 342682764 /nfs/dbraw/zinc/68/27/64/342682764.db2.gz VOONHXSNUIDTGL-UHFFFAOYSA-N -1 3 242.392 1.406 50 10 BDCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=O ZINC000100149367 168134377 /nfs/dbraw/zinc/13/43/77/168134377.db2.gz QDTHIRQDQHTARK-POHAHGRESA-N -1 3 220.203 1.990 50 10 BDCAHM