smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(O)c(O)c(Br)c1 ZINC000000400170 342686464 /nfs/dbraw/zinc/68/64/64/342686464.db2.gz XCTQCHNCFZFEGN-UHFFFAOYSA-N -1 0 233.017 1.559 50 10 BDCARM CN(C)c1ccc(/C=C2/NC(=S)NC2=O)cc1 ZINC000012341219 187250643 /nfs/dbraw/zinc/25/06/43/187250643.db2.gz JDEZMVXJIDKERE-JXMROGBWSA-N -1 0 247.323 1.098 50 10 BDCARM O=Cc1cc(O)c([O-])c(Br)c1 ZINC000001871905 387462345 /nfs/dbraw/zinc/46/23/45/387462345.db2.gz GVSGSHGXUXLQNS-UHFFFAOYSA-N -1 0 217.018 1.673 50 10 BDCARM Cc1c(C(=O)[O-])cnn1-c1ccc(N)cc1 ZINC000000111836 342675168 /nfs/dbraw/zinc/67/51/68/342675168.db2.gz QDRIBPWIHXUFBT-UHFFFAOYSA-N -1 0 217.228 1.461 50 10 BDCARM O=C1[N-]C(=O)C(=Cc2ccccc2)C(=O)N1 ZINC000018202813 342934772 /nfs/dbraw/zinc/93/47/72/342934772.db2.gz CMWDWOZYVQQAMI-UHFFFAOYSA-N -1 0 216.196 1.276 50 10 BDCARM Nc1ccc(NC(=O)CSCC(=O)[O-])cc1 ZINC000000392054 346415910 /nfs/dbraw/zinc/41/59/10/346415910.db2.gz JVWAJWJJJCITFP-UHFFFAOYSA-N -1 0 240.284 1.025 50 10 BDCARM O=c1cc(O)n(-c2ccc(F)c(Cl)c2)[n-]1 ZINC000000239300 342680996 /nfs/dbraw/zinc/68/09/96/342680996.db2.gz MDTUDQCPFLGMGP-UHFFFAOYSA-N -1 0 228.610 1.247 50 10 BDCARM O=c1cc([O-])cc(/C=C/c2ccc(O)c(O)c2)o1 ZINC000100031035 384610560 /nfs/dbraw/zinc/61/05/60/384610560.db2.gz SGJNQVTUYXCBKH-HNQUOIGGSA-N -1 0 246.218 1.927 50 10 biogenic,in-vitro BDCARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CN=O ZINC000008553261 168133998 /nfs/dbraw/zinc/13/39/98/168133998.db2.gz YGNRXUWALJNDHK-YRNVUSSQSA-N -1 0 231.255 1.580 50 10 BDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000003896836 175048438 /nfs/dbraw/zinc/04/84/38/175048438.db2.gz IWKTUKNFSHWMNP-UHFFFAOYSA-N -1 0 246.222 1.285 50 10 BDCARM Nc1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000001462749 342701474 /nfs/dbraw/zinc/70/14/74/342701474.db2.gz BTFIPDZIPIAORW-UHFFFAOYSA-N -1 0 208.217 1.072 50 10 BDCARM COC(=O)c1sc(-n2cccn2)cc1[O-] ZINC000012394575 342851048 /nfs/dbraw/zinc/85/10/48/342851048.db2.gz UQUBVSSBJVKZNS-UHFFFAOYSA-N -1 0 224.241 1.426 50 10 BDCARM Nc1ccc(-n2cccc2C(=O)[O-])cc1 ZINC000015079819 342891299 /nfs/dbraw/zinc/89/12/99/342891299.db2.gz ARMAMIGOQWGPAU-UHFFFAOYSA-N -1 0 202.213 1.758 50 10 BDCARM O=c1cc(O)n(-c2ccc(Cl)c(Cl)c2)[n-]1 ZINC000004714568 187247015 /nfs/dbraw/zinc/24/70/15/187247015.db2.gz YOHVTUMGCRDSEU-UHFFFAOYSA-N -1 0 245.065 1.761 50 10 BDCARM CC(C)=C1C(=O)[N-]N(c2ccc(F)cc2)C1=O ZINC000059416944 188049819 /nfs/dbraw/zinc/04/98/19/188049819.db2.gz DXBGYYGDOOJVNI-UHFFFAOYSA-N -1 0 234.230 1.540 50 10 BDCARM O=C([O-])CCCCN1C(=O)CSC1=S ZINC000002387632 383962115 /nfs/dbraw/zinc/96/21/15/383962115.db2.gz KVEUMEOQMJZFRA-UHFFFAOYSA-N -1 0 233.314 1.102 50 10 BDCARM CN(C)/C=C1\C(=O)N(C)N=C1c1ccccc1O ZINC000034171259 172351207 /nfs/dbraw/zinc/35/12/07/172351207.db2.gz DXSWVDQERSYGJW-NTMALXAHSA-N -1 0 245.282 1.014 50 10 BDCARM N#[N+][N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000004951445 635169231 /nfs/dbraw/zinc/16/92/31/635169231.db2.gz GZNPNQZOGITHGL-UHFFFAOYSA-N -1 0 227.201 1.384 50 10 BDCARM N#[N+][N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000005252781 342760844 /nfs/dbraw/zinc/76/08/44/342760844.db2.gz OWULJVXJAZBQLL-UHFFFAOYSA-N -1 0 227.201 1.384 50 10 BDCARM CCCC[C@@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001786690 358651528 /nfs/dbraw/zinc/65/15/28/358651528.db2.gz KOGSLEYVUWTRIX-LURJTMIESA-N -1 0 247.341 1.490 50 10 BDCARM CN(C)N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000252625181 364311528 /nfs/dbraw/zinc/31/15/28/364311528.db2.gz QEVNEOGSQSBJIZ-UHFFFAOYSA-N -1 0 229.261 1.494 50 10 BDCARM CCN(CCC(=O)[O-])c1ccc(OC)cc1 ZINC000014001758 384381723 /nfs/dbraw/zinc/38/17/23/384381723.db2.gz IPGKFTVKMPZDMY-UHFFFAOYSA-N -1 0 223.272 1.996 50 10 BDCARM O=c1[nH][nH]cc1C=Nc1ccc(F)cc1F ZINC000095921840 388790060 /nfs/dbraw/zinc/79/00/60/388790060.db2.gz QUNUPXXPZCSPTD-XQRVVYSFSA-N -1 0 223.182 1.376 50 10 BDCARM CCOC(=O)c1nc[n-]c1N=NN(C)C ZINC000017379366 170307801 /nfs/dbraw/zinc/30/78/01/170307801.db2.gz MXJFBGXKWACYNQ-VAWYXSNFSA-N -1 0 211.225 1.147 50 10 BDCARM Cc1ccc2c(N)c(C(=O)[O-])sc2n1 ZINC000020149144 342972142 /nfs/dbraw/zinc/97/21/42/342972142.db2.gz ZSZQAJUEIMYKCN-UHFFFAOYSA-N -1 0 208.242 1.885 50 10 BDCARM O=C([O-])c1ccc(/N=N/N2CCOCC2)cc1 ZINC000000306208 344685975 /nfs/dbraw/zinc/68/59/75/344685975.db2.gz LYXNLRWQOCAEPG-OUKQBFOZSA-N -1 0 235.243 1.716 50 10 BDCARM Cc1ccc(-n2[n-]c(=O)cc2O)c(C)c1 ZINC000005379865 346615562 /nfs/dbraw/zinc/61/55/62/346615562.db2.gz VDFZUYVVCURXSP-UHFFFAOYSA-N -1 0 204.229 1.071 50 10 BDCARM NC1=NC(=O)C(=Cc2ccc(C(=O)[O-])cc2)S1 ZINC000002458538 181338509 /nfs/dbraw/zinc/33/85/09/181338509.db2.gz XAAJPLDVJNMAIC-YVMONPNESA-N -1 0 248.263 1.314 50 10 BDCARM CCC[C@@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001297896 169345905 /nfs/dbraw/zinc/34/59/05/169345905.db2.gz XBENOPDFDNLOHZ-YFKPBYRVSA-N -1 0 233.314 1.100 50 10 BDCARM Nc1ccc(N2CCC(C(=O)[O-])CC2)cc1 ZINC000061957960 385147117 /nfs/dbraw/zinc/14/71/17/385147117.db2.gz LGEIAIUCXVOVKY-UHFFFAOYSA-N -1 0 220.272 1.570 50 10 BDCARM COC(=O)c1sc2cccnc2c1[O-] ZINC000052537269 398073222 /nfs/dbraw/zinc/07/32/22/398073222.db2.gz XHUQSLOQAMJFNH-UHFFFAOYSA-N -1 0 209.226 1.789 50 10 BDCARM Cc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1 ZINC000017029298 178355398 /nfs/dbraw/zinc/35/53/98/178355398.db2.gz IHXRUBWAIYFCFU-UHFFFAOYSA-N -1 0 220.184 1.178 50 10 BDCARM CC(C)C[C@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000000081016 187244437 /nfs/dbraw/zinc/24/44/37/187244437.db2.gz CKOZCUWWRVLXLB-NSHDSACASA-N -1 0 237.299 1.981 50 10 BDCARM CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1 ZINC000256082967 187330485 /nfs/dbraw/zinc/33/04/85/187330485.db2.gz FLTYACUMGDVPLP-UHFFFAOYSA-N -1 0 229.261 1.639 50 10 in-vitro BDCARM Cc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000000447200 178355383 /nfs/dbraw/zinc/35/53/83/178355383.db2.gz JPJWJZPIXBFQJZ-YFHOEESVSA-N -1 0 244.250 1.087 50 10 BDCARM O=C1[N-]C(=O)C(=Cc2cccc(F)c2)C(=O)N1 ZINC000008968678 342806287 /nfs/dbraw/zinc/80/62/87/342806287.db2.gz FNFPBHZOAYXEHJ-UHFFFAOYSA-N -1 0 234.186 1.415 50 10 BDCARM O=C([O-])c1cc(Br)cc(O)c1O ZINC000037631149 343350376 /nfs/dbraw/zinc/35/03/76/343350376.db2.gz KUVLHMSXBCGHEY-UHFFFAOYSA-N -1 0 233.017 1.559 50 10 BDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CO)C2=O)cc1 ZINC000103790601 410912968 /nfs/dbraw/zinc/91/29/68/410912968.db2.gz VBUAXIYMPKKMIQ-RMKNXTFCSA-N -1 0 246.222 1.020 50 10 BDCARM O=C1[N-]C(=O)C(=Cc2ccsc2)C(=O)N1 ZINC000004114499 342742790 /nfs/dbraw/zinc/74/27/90/342742790.db2.gz XPIZDKMPDWJHGB-UHFFFAOYSA-N -1 0 222.225 1.338 50 10 BDCARM Nc1[nH][n-]c(=O)c1N=Nc1ccccc1F ZINC000252628620 364374837 /nfs/dbraw/zinc/37/48/37/364374837.db2.gz SUKROSFHSYJIFW-UHFFFAOYSA-N -1 0 221.195 1.840 50 10 BDCARM CNC(=O)c1sc2ncccc2c1[O-] ZINC000008717090 173314576 /nfs/dbraw/zinc/31/45/76/173314576.db2.gz WKHVEIAEIKGVCC-UHFFFAOYSA-N -1 0 208.242 1.362 50 10 BDCARM COc1ccc(N2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000020357894 175139054 /nfs/dbraw/zinc/13/90/54/175139054.db2.gz HXBCDDRPFLPZKK-SECBINFHSA-N -1 0 221.256 1.606 50 10 BDCARM O=S1(=O)[N-]c2cccc3cccc(c32)N1 ZINC000000482071 342688486 /nfs/dbraw/zinc/68/84/86/342688486.db2.gz OKJFOLZKZHSIND-UHFFFAOYSA-N -1 0 220.253 1.922 50 10 BDCARM CC(C)N1C(=O)[C@H](CC(=O)[O-])SC1=S ZINC000096223237 384442155 /nfs/dbraw/zinc/44/21/55/384442155.db2.gz ZTEBWNHCGWEERD-YFKPBYRVSA-N -1 0 233.314 1.098 50 10 BDCARM O=C1C=CC(=[NH+][N-]c2nc[nH]n2)C([O-])=C1 ZINC000254510521 388810774 /nfs/dbraw/zinc/81/07/74/388810774.db2.gz CJVFCRNUSLAWGY-UHFFFAOYSA-N -1 0 205.177 1.631 50 10 BDCARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])C(=O)C2=O ZINC000001811101 527895458 /nfs/dbraw/zinc/89/54/58/527895458.db2.gz MFGSQXUNSUJWPZ-MNOVXSKESA-N -1 0 210.229 1.036 50 10 biogenic BDCARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc[nH]1 ZINC000042431732 342776025 /nfs/dbraw/zinc/77/60/25/342776025.db2.gz DESSDRVXUCGJQX-UHFFFAOYSA-N -1 0 246.222 1.671 50 10 BDCARM O=C1[N-]C(=O)C(=Cc2ccco2)C(=S)N1 ZINC000001249582 353108570 /nfs/dbraw/zinc/10/85/70/353108570.db2.gz LHFAFLUHGHYZCS-XQRVVYSFSA-N -1 0 222.225 1.034 50 10 BDCARM O=c1cc(O)n(-c2cccc(Cl)c2)[n-]1 ZINC000000438161 188099295 /nfs/dbraw/zinc/09/92/95/188099295.db2.gz APADQNGCMHCBLF-UHFFFAOYSA-N -1 0 210.620 1.108 50 10 BDCARM CCOC(=O)c1ccc(O)c([O-])c1[N+](=O)[O-] ZINC000203744376 369480087 /nfs/dbraw/zinc/48/00/87/369480087.db2.gz CKFZYMBKOJRVIQ-UHFFFAOYSA-N -1 0 227.172 1.183 50 10 BDCARM Nc1ccc(-n2ccc(C(=O)[O-])n2)cc1 ZINC000012394571 342850938 /nfs/dbraw/zinc/85/09/38/342850938.db2.gz YXQSKLHKJRCTHW-UHFFFAOYSA-N -1 0 203.201 1.153 50 10 BDCARM Nc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000036283920 343314178 /nfs/dbraw/zinc/31/41/78/343314178.db2.gz UJKATHBULMRPFK-UHFFFAOYSA-N -1 0 240.206 1.530 50 10 BDCARM CCN(CC)N=Nc1nc[n-]c1[N+](=O)[O-] ZINC000008169723 350128206 /nfs/dbraw/zinc/12/82/06/350128206.db2.gz NCDIUSQDEWJYNR-ZHACJKMWSA-N -1 0 212.213 1.658 50 10 BDCARM COc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000004159337 175240716 /nfs/dbraw/zinc/24/07/16/175240716.db2.gz BOLATYDZIJXMRI-UHFFFAOYSA-N -1 0 246.222 1.285 50 10 biogenic BDCARM O=C1NC(=S)S/C1=C/c1ccco1 ZINC000006333878 384151775 /nfs/dbraw/zinc/15/17/75/384151775.db2.gz ISSUVJNRFWFRIV-GQCTYLIASA-N -1 0 211.267 1.768 50 10 BDCARM C[C@H]1SC(=S)N(CCCC(=O)[O-])C1=O ZINC000004942285 384274057 /nfs/dbraw/zinc/27/40/57/384274057.db2.gz OPGULKDHFAYDIJ-RXMQYKEDSA-N -1 0 233.314 1.100 50 10 BDCARM O=C([O-])[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]21 ZINC000101178150 384666095 /nfs/dbraw/zinc/66/60/95/384666095.db2.gz VQPJWSZWDZNVOJ-QOSJWCAFSA-N -1 0 231.251 1.931 50 10 BDCARM O=C1[N-]C(=O)C(=C[C@@H]2CC=CCC2)C(=O)N1 ZINC000000136766 342676579 /nfs/dbraw/zinc/67/65/79/342676579.db2.gz YQCKBDIUSLPKLF-SSDOTTSWSA-N -1 0 220.228 1.475 50 10 BDCARM O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1 ZINC000004987106 342755727 /nfs/dbraw/zinc/75/57/27/342755727.db2.gz FHQJAMUJPVTFPX-UHFFFAOYSA-N -1 0 238.243 1.133 50 10 BDCARM O=c1cc(O)n(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000004178844 188101883 /nfs/dbraw/zinc/10/18/83/188101883.db2.gz HQNAPLDGAXGKBS-UHFFFAOYSA-N -1 0 244.172 1.473 50 10 BDCARM O=c1cc(O)n(-c2cc(Cl)cc(Cl)c2)[n-]1 ZINC000000859618 383883625 /nfs/dbraw/zinc/88/36/25/383883625.db2.gz KZKJPEIUVLLUJE-UHFFFAOYSA-N -1 0 245.065 1.761 50 10 BDCARM O=Cc1ccc([O-])c(CN2CCOCC2)c1 ZINC000019913879 384560454 /nfs/dbraw/zinc/56/04/54/384560454.db2.gz MGYKKHCIAHJEHG-UHFFFAOYSA-N -1 0 221.256 1.037 50 10 BDCARM Nc1ccc(N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000019088005 132324133 /nfs/dbraw/zinc/32/41/33/132324133.db2.gz RHFGGTHQZGSMPS-SECBINFHSA-N -1 0 220.272 1.570 50 10 BDCARM CC[C@@H]1SC(=S)N(CCC(=O)[O-])C1=O ZINC000004745887 171153645 /nfs/dbraw/zinc/15/36/45/171153645.db2.gz CGLNAFSCGNLITI-YFKPBYRVSA-N -1 0 233.314 1.100 50 10 BDCARM CN(C)/N=N/c1ccc(S(=O)(=O)[O-])cc1 ZINC000003047957 172353546 /nfs/dbraw/zinc/35/35/46/172353546.db2.gz QEVNEOGSQSBJIZ-MDZDMXLPSA-N -1 0 229.261 1.494 50 10 BDCARM O=C([O-])c1cccc(/N=N/N2CCOCC2)c1 ZINC000000082290 182575167 /nfs/dbraw/zinc/57/51/67/182575167.db2.gz FJOJMDRFIZQWIZ-OUKQBFOZSA-N -1 0 235.243 1.716 50 10 BDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CO)C2=O)c1 ZINC000103555079 384779499 /nfs/dbraw/zinc/77/94/99/384779499.db2.gz HJVDHYZVXZTFBX-TWGQIWQCSA-N -1 0 246.222 1.020 50 10 BDCARM Nc1ccc(N2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000019088010 132324028 /nfs/dbraw/zinc/32/40/28/132324028.db2.gz RHFGGTHQZGSMPS-VIFPVBQESA-N -1 0 220.272 1.570 50 10 BDCARM Cc1ccc(/N=N/S(=O)(=O)[O-])cc1 ZINC000003098187 178359531 /nfs/dbraw/zinc/35/95/31/178359531.db2.gz VNHRFDBOPWRWJZ-CMDGGOBGSA-N -1 0 200.219 1.882 50 10 BDCARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1C ZINC000002949564 347519385 /nfs/dbraw/zinc/51/93/85/347519385.db2.gz MLTSEFIKMJOBFA-UHFFFAOYSA-N -1 0 247.254 1.232 50 10 BDCARM CCc1ccc(-n2[n-]c(=O)cc2O)cc1 ZINC000005954367 385051410 /nfs/dbraw/zinc/05/14/10/385051410.db2.gz ZMDODIJSLJMUJZ-UHFFFAOYSA-N -1 0 204.229 1.017 50 10 BDCARM CCCC[C@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001786691 358651418 /nfs/dbraw/zinc/65/14/18/358651418.db2.gz KOGSLEYVUWTRIX-ZCFIWIBFSA-N -1 0 247.341 1.490 50 10 BDCARM COC(=O)c1cc([O-])c(C(=O)OC)s1 ZINC000000081638 383823951 /nfs/dbraw/zinc/82/39/51/383823951.db2.gz GIBGVHMTXFZCBN-UHFFFAOYSA-N -1 0 216.214 1.027 50 10 BDCARM Cc1ccc(-n2[n-]c(=O)cc2O)cc1C ZINC000000050792 343138649 /nfs/dbraw/zinc/13/86/49/343138649.db2.gz XWLIFZHBTPRPDW-UHFFFAOYSA-N -1 0 204.229 1.071 50 10 BDCARM CN1C(=O)[N-]C(=O)C(=CC=Cc2ccco2)C1=O ZINC000016996282 362981903 /nfs/dbraw/zinc/98/19/03/362981903.db2.gz WLYFXVUBKUTKOE-RXXVAJQJSA-N -1 0 246.222 1.768 50 10 BDCARM O=C1NC(=S)SC1=CNc1ccccn1 ZINC000100329017 188334704 /nfs/dbraw/zinc/33/47/04/188334704.db2.gz SYHJUQDILCTAGE-AATRIKPKSA-N -1 0 237.309 1.483 50 10 BDCARM N#[N+]c1c([O-])[n-]c2ccc(F)cc2c1=O ZINC000004127628 183317031 /nfs/dbraw/zinc/31/70/31/183317031.db2.gz TYWHRYKKTKSYEE-UHFFFAOYSA-N -1 0 205.148 1.281 50 10 BDCARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CN=O ZINC000013483320 168133837 /nfs/dbraw/zinc/13/38/37/168133837.db2.gz HMJWZZMTECOVBC-POHAHGRESA-N -1 0 235.218 1.411 50 10 BDCARM COc1ccc(N(C)CCC(=O)[O-])cc1 ZINC000014001751 175136620 /nfs/dbraw/zinc/13/66/20/175136620.db2.gz OOGRVMLHHRFSLJ-UHFFFAOYSA-N -1 0 209.245 1.606 50 10 BDCARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccco1 ZINC000004454411 182360549 /nfs/dbraw/zinc/36/05/49/182360549.db2.gz KDWAVDYHGWAQND-UHFFFAOYSA-N -1 0 247.206 1.936 50 10 BDCARM O=C([O-])CCCCc1ccc(O)c(O)c1 ZINC000082164067 182438811 /nfs/dbraw/zinc/43/88/11/182438811.db2.gz KTDWBJGUMIZRHU-UHFFFAOYSA-N -1 0 210.229 1.895 50 10 endogenous,in-man BDCARM C[C@@H]1SC(=S)N(CCCC(=O)[O-])C1=O ZINC000004942286 384274804 /nfs/dbraw/zinc/27/48/04/384274804.db2.gz OPGULKDHFAYDIJ-YFKPBYRVSA-N -1 0 233.314 1.100 50 10 BDCARM COc1ccccc1CC(=S)C(=O)[O-] ZINC000000408472 175321757 /nfs/dbraw/zinc/32/17/57/175321757.db2.gz QLIQFZZAQRLEPH-UHFFFAOYSA-N -1 0 210.254 1.692 50 10 BDCARM COc1cccc(N=Nc2c(N)[nH][n-]c2=O)c1 ZINC000252600427 526165414 /nfs/dbraw/zinc/16/54/14/526165414.db2.gz DREHMIDUIKYIHS-UHFFFAOYSA-N -1 0 233.231 1.709 50 10 BDCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1CN=O ZINC000005342539 168133922 /nfs/dbraw/zinc/13/39/22/168133922.db2.gz YEEDBNJRBKCICM-GHXNOFRVSA-N -1 0 245.282 1.889 50 10 BDCARM COc1ccc(N2CC[C@H](C(=O)[O-])C2)cc1 ZINC000020357895 175139558 /nfs/dbraw/zinc/13/95/58/175139558.db2.gz HXBCDDRPFLPZKK-VIFPVBQESA-N -1 0 221.256 1.606 50 10 BDCARM O=C([O-])[C@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]21 ZINC000001065927 342696935 /nfs/dbraw/zinc/69/69/35/342696935.db2.gz VQPJWSZWDZNVOJ-GMEUVTARSA-N -1 0 231.251 1.931 50 10 BDCARM Cc1cc(C(=O)[O-])nn1-c1ccc(N)cc1 ZINC000066323304 343865289 /nfs/dbraw/zinc/86/52/89/343865289.db2.gz RWDKEGLJGZTOJR-UHFFFAOYSA-N -1 0 217.228 1.461 50 10 BDCARM COc1cc2ccc(=O)oc2c(O)c1O ZINC000000113309 175026630 /nfs/dbraw/zinc/02/66/30/175026630.db2.gz HAVWRBANWNTOJX-UHFFFAOYSA-N -1 0 208.169 1.213 50 10 biogenic,in-vitro BDCARM O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)N1 ZINC000000087075 342673680 /nfs/dbraw/zinc/67/36/80/342673680.db2.gz APAUAYLVDHNFBF-CBAPKCEASA-N -1 0 225.269 1.180 50 10 BDCARM Cc1nc2ccccc2n1C(=O)CCC(=O)[O-] ZINC000008535819 342800044 /nfs/dbraw/zinc/80/00/44/342800044.db2.gz XEFBNMOTENHCRG-UHFFFAOYSA-O -1 0 233.247 1.269 50 10 BDCARM CC(C)=C1SC(=S)N(CC(=O)[O-])C1=O ZINC000005017072 188276521 /nfs/dbraw/zinc/27/65/21/188276521.db2.gz ZLSOLYTZGBVNKU-UHFFFAOYSA-N -1 0 231.298 1.225 50 10 BDCARM O=C([O-])c1c(O)c(O)cc2ccccc21 ZINC000001648150 357053863 /nfs/dbraw/zinc/05/38/63/357053863.db2.gz WZPLEIAOQJXZJX-UHFFFAOYSA-N -1 0 204.181 1.949 50 10 BDCARM Nc1ccc(-n2cc(C(=O)[O-])cn2)cc1 ZINC000033487288 181697878 /nfs/dbraw/zinc/69/78/78/181697878.db2.gz WUUZVOIWQPVTIO-UHFFFAOYSA-N -1 0 203.201 1.153 50 10 BDCARM CN1C(=O)[N-]C(=O)C(=Cc2ccc(F)cc2)C1=O ZINC000008994076 373114904 /nfs/dbraw/zinc/11/49/04/373114904.db2.gz QSEKERIULRAYHL-RMKNXTFCSA-N -1 0 248.213 1.758 50 10 BDCARM O=C([O-])[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21 ZINC000004092425 342742154 /nfs/dbraw/zinc/74/21/54/342742154.db2.gz VQPJWSZWDZNVOJ-VFWDIBGWSA-N -1 0 231.251 1.931 50 10 BDCARM CNC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000100273289 398333939 /nfs/dbraw/zinc/33/39/39/398333939.db2.gz LOEULDVYBWRIOY-VQHVLOKHSA-N -1 0 245.238 1.213 50 10 BDCARM NC(=O)CCSC(=S)[N-]Cc1ccco1 ZINC000002703277 181227002 /nfs/dbraw/zinc/22/70/02/181227002.db2.gz IMMLRCZMGUEYTN-UHFFFAOYSA-N -1 0 244.341 1.263 50 10 BDCARM Cc1ccc(C)c(C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000015015574 384415725 /nfs/dbraw/zinc/41/57/25/384415725.db2.gz DFHKZOMEZCFCNE-UHFFFAOYSA-N -1 0 244.250 1.053 50 10 BDCARM O=C([O-])/C=C/c1ccc(N2CCOCC2)cc1 ZINC000012410407 132321331 /nfs/dbraw/zinc/32/13/31/132321331.db2.gz PTIOADUSEPAKPX-ZZXKWVIFSA-N -1 0 233.267 1.621 50 10 BDCARM CC(=Cc1ccco1)C=C1C(=O)[N-]C(=O)NC1=O ZINC000044973382 411142995 /nfs/dbraw/zinc/14/29/95/411142995.db2.gz LXOPTDULVOIOBW-FNORWQNLSA-N -1 0 246.222 1.816 50 10 BDCARM CCOC(C)=C1SC(=S)[N-]C1=O ZINC000012341818 170179234 /nfs/dbraw/zinc/17/92/34/170179234.db2.gz MOWRYXSVQDYHLJ-SNAWJCMRSA-N -1 0 203.288 1.402 50 10 BDCARM CN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1 ZINC000002040981 172549329 /nfs/dbraw/zinc/54/93/29/172549329.db2.gz FLTYACUMGDVPLP-MDZDMXLPSA-N -1 0 229.261 1.639 50 10 in-vitro BDCARM COC(=O)c1sc2ncccc2c1[O-] ZINC000000081073 342673278 /nfs/dbraw/zinc/67/32/78/342673278.db2.gz VNGMVGWUWHNBBW-UHFFFAOYSA-N -1 0 209.226 1.789 50 10 BDCARM O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1 ZINC000001683365 342709086 /nfs/dbraw/zinc/70/90/86/342709086.db2.gz DKJVSIITPZVTRO-UHFFFAOYSA-N -1 0 240.236 1.498 50 10 BDCARM O=C1[N-]C(=O)C(=C[C@H]2CC=CCC2)C(=O)N1 ZINC000003157609 342730869 /nfs/dbraw/zinc/73/08/69/342730869.db2.gz YQCKBDIUSLPKLF-ZETCQYMHSA-N -1 0 220.228 1.475 50 10 BDCARM CCC[C@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001297898 385282244 /nfs/dbraw/zinc/28/22/44/385282244.db2.gz XBENOPDFDNLOHZ-RXMQYKEDSA-N -1 0 233.314 1.100 50 10 BDCARM CC1(C)CCc2cc(C(=O)[O-])c(O)c(O)c2O1 ZINC000000337270 167944725 /nfs/dbraw/zinc/94/47/25/167944725.db2.gz CCHQYZXEIAMBRL-UHFFFAOYSA-N -1 0 238.239 1.900 50 10 BDCARM COC(=O)c1sc([N+](=O)[O-])cc1[O-] ZINC000008672874 173923429 /nfs/dbraw/zinc/92/34/29/173923429.db2.gz CJHDSFKNSOHWCK-UHFFFAOYSA-N -1 0 203.175 1.149 50 10 BDCARM O=C([O-])CCCCCN1C(=O)CSC1=S ZINC000001774434 182437024 /nfs/dbraw/zinc/43/70/24/182437024.db2.gz IRBFCXHIPZRVJO-UHFFFAOYSA-N -1 0 247.341 1.492 50 10 BDCARM CCOC([O-])=NC(=O)c1ccsc1N ZINC000100969121 170241055 /nfs/dbraw/zinc/24/10/55/170241055.db2.gz MTQFKEBUNBNDNU-UHFFFAOYSA-N -1 0 214.246 1.217 50 10 BDCARM CCOC(=O)c1cc([O-])c(C(=O)OCC)s1 ZINC000004204625 170293265 /nfs/dbraw/zinc/29/32/65/170293265.db2.gz BUIQVHHDUSDGEW-UHFFFAOYSA-N -1 0 244.268 1.807 50 10 BDCARM Nc1[nH][n-]c(=O)c1N=Nc1ccc2c(c1)OCO2 ZINC000252608181 527422174 /nfs/dbraw/zinc/42/21/74/527422174.db2.gz HIABFNYQXWBULB-UHFFFAOYSA-N -1 0 247.214 1.429 50 10 BDCARM O=C1[N-]C(=O)C(=CC=Cc2ccco2)C(=O)N1 ZINC000008994583 342806754 /nfs/dbraw/zinc/80/67/54/342806754.db2.gz PRGJOMANJQAXIH-HNQUOIGGSA-N -1 0 232.195 1.426 50 10 in-vitro BDCARM CN(C)c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000012394606 342851038 /nfs/dbraw/zinc/85/10/38/342851038.db2.gz UBFRDSVEMZHKQO-GQCTYLIASA-N -1 0 236.227 1.759 50 10 BDCARM Cc1cc(C)cc(-n2[n-]c(=O)cc2O)c1 ZINC000023128309 343059653 /nfs/dbraw/zinc/05/96/53/343059653.db2.gz HQKBGCMQLCWFMR-UHFFFAOYSA-N -1 0 204.229 1.071 50 10 BDCARM COc1cc(/C=C/C(=O)[O-])cc(O)c1O ZINC000000895821 358104928 /nfs/dbraw/zinc/10/49/28/358104928.db2.gz YFXWTVLDSKSYLW-NSCUHMNNSA-N -1 0 210.185 1.204 50 10 endogenous,in-man BDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CO)C2=O)cc1 ZINC000100944463 384659820 /nfs/dbraw/zinc/65/98/20/384659820.db2.gz VBUAXIYMPKKMIQ-TWGQIWQCSA-N -1 0 246.222 1.020 50 10 BDCARM COc1ccc(N2CCOCC2)cc1C(=O)[O-] ZINC000021948231 536706028 /nfs/dbraw/zinc/70/60/28/536706028.db2.gz DVQYWYSXXWTXBE-UHFFFAOYSA-N -1 0 237.255 1.230 50 10 BDCARM Nc1ccc(Nc2ccc(O)c(C(=O)[O-])c2)nc1 ZINC000019951272 371208961 /nfs/dbraw/zinc/20/89/61/371208961.db2.gz NBSFOCDIXCUDAR-UHFFFAOYSA-N -1 0 245.238 1.811 50 10 BDCARM CCCOC(=O)c1cc(O)c(O)c(O)c1 ZINC000001532172 169300625 /nfs/dbraw/zinc/30/06/25/169300625.db2.gz ZTHYODDOHIVTJV-UHFFFAOYSA-N -1 0 212.201 1.370 50 10 endogenous,investigational BDCARM Cc1cc(=O)oc2c(O)c(O)c(C(=O)[O-])cc12 ZINC000068675288 384007675 /nfs/dbraw/zinc/00/76/75/384007675.db2.gz XIMHCTQNXMBBJB-UHFFFAOYSA-N -1 0 236.179 1.211 50 10 BDCARM Cc1[n-]n(-c2ccccc2)c(=O)c1CN=O ZINC000018246002 168135316 /nfs/dbraw/zinc/13/53/16/168135316.db2.gz OBKFQPBXEBTYBI-YFHOEESVSA-N -1 0 217.228 1.272 50 10 BDCARM CCOC(=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC000006155030 170192058 /nfs/dbraw/zinc/19/20/58/170192058.db2.gz WBFXQKNQVZMOSQ-UHFFFAOYSA-N -1 0 232.239 1.342 50 10 BDCARM O=C([O-])[C@H]1CS[C@H](c2ccccc2O)N1 ZINC000000087071 342673610 /nfs/dbraw/zinc/67/36/10/342673610.db2.gz APAUAYLVDHNFBF-VXNVDRBHSA-N -1 0 225.269 1.180 50 10 BDCARM O=C1[N-]C(=O)C(=C/C=C/c2cccs2)C(=O)N1 ZINC000000435137 345856255 /nfs/dbraw/zinc/85/62/55/345856255.db2.gz XVDGTYMDHFXORY-HNQUOIGGSA-N -1 0 248.263 1.054 50 10 in-vitro BDCARM O=C([O-])[C@@H]1CS[C@H](c2ccccc2O)N1 ZINC000000087080 182519174 /nfs/dbraw/zinc/51/91/74/182519174.db2.gz APAUAYLVDHNFBF-IONNQARKSA-N -1 0 225.269 1.180 50 10 BDCARM CC(=O)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000019229956 384513647 /nfs/dbraw/zinc/51/36/47/384513647.db2.gz KIONGQRFDUEFMS-UHFFFAOYSA-N -1 0 235.283 1.427 50 10 BDCARM CCc1nc2ccccc2n1C(=O)CCC(=O)[O-] ZINC000006224988 342775186 /nfs/dbraw/zinc/77/51/86/342775186.db2.gz JIAWJBJHVBSEBC-UHFFFAOYSA-O -1 0 247.274 1.523 50 10 BDCARM Cc1nn(-c2ccc(N)cc2)c(C)c1CC(=O)[O-] ZINC000061714970 180329561 /nfs/dbraw/zinc/32/95/61/180329561.db2.gz FXGLBLUBFBOLHG-UHFFFAOYSA-N -1 0 245.282 1.698 50 10 BDCARM Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc12 ZINC000001680647 181670668 /nfs/dbraw/zinc/67/06/68/181670668.db2.gz RXCMFQDTWCCLBL-UHFFFAOYSA-N -1 0 239.252 1.374 50 10 in-vitro BDCARM O=C([O-])[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]21 ZINC000004092427 182522512 /nfs/dbraw/zinc/52/25/12/182522512.db2.gz VQPJWSZWDZNVOJ-JWKOBGCHSA-N -1 0 231.251 1.931 50 10 BDCARM CCOC(=O)NCc1cc(C(=O)[O-])ccc1O ZINC000001431438 170242205 /nfs/dbraw/zinc/24/22/05/170242205.db2.gz DMCQYRDOTUPACN-UHFFFAOYSA-N -1 0 239.227 1.337 50 10 BDCARM CC(C)N1C(=O)[C@@H](CC(=O)[O-])SC1=S ZINC000002578619 342725596 /nfs/dbraw/zinc/72/55/96/342725596.db2.gz ZTEBWNHCGWEERD-RXMQYKEDSA-N -1 0 233.314 1.098 50 10 BDCARM CCOC(=O)c1c(C)sc([N+](=O)[O-])c1[O-] ZINC000000188860 170288332 /nfs/dbraw/zinc/28/83/32/170288332.db2.gz ZYOSZUKKBYDORK-UHFFFAOYSA-N -1 0 231.229 1.847 50 10 BDCARM O=C([O-])[C@H]1CS[C@@H](c2ccccc2O)N1 ZINC000000087068 342673845 /nfs/dbraw/zinc/67/38/45/342673845.db2.gz APAUAYLVDHNFBF-APPZFPTMSA-N -1 0 225.269 1.180 50 10 BDCARM Cc1ccc(-n2[n-]c(=O)cc2O)cc1Cl ZINC000000259795 342681545 /nfs/dbraw/zinc/68/15/45/342681545.db2.gz NJFLCPJNPSIUCM-UHFFFAOYSA-N -1 0 224.647 1.416 50 10 BDCARM O=C1[N-]C(=O)C(=CC=Cc2ccccc2)C(=O)N1 ZINC000009045952 342807344 /nfs/dbraw/zinc/80/73/44/342807344.db2.gz CRQHPZFBGAKYRX-QPJJXVBHSA-N -1 0 242.234 1.833 50 10 BDCARM O=C([O-])[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@H]21 ZINC000013116419 342863834 /nfs/dbraw/zinc/86/38/34/342863834.db2.gz VQPJWSZWDZNVOJ-LPBBDHJYSA-N -1 0 231.251 1.931 50 10 BDCARM COC(=O)c1sc(OC)c(Cl)c1[O-] ZINC000039630818 343391113 /nfs/dbraw/zinc/39/11/13/343391113.db2.gz OHCXCLUOINPJMH-UHFFFAOYSA-N -1 0 222.649 1.902 50 10 BDCARM CC[C@H]1SC(=S)N(CCC(=O)[O-])C1=O ZINC000004745885 344156824 /nfs/dbraw/zinc/15/68/24/344156824.db2.gz CGLNAFSCGNLITI-RXMQYKEDSA-N -1 0 233.314 1.100 50 10 BDCARM CCCCc1c(O)n(-c2ccccc2)[n-]c1=O ZINC000100004244 344407982 /nfs/dbraw/zinc/40/79/82/344407982.db2.gz REOJLIXKJWXUGB-LLVKDONJSA-N -1 0 232.283 1.871 50 10 in-man BDCARM CCCc1c(C)nc2c(C(=O)OC)c[n-]n2c1=O ZINC000006757547 169560936 /nfs/dbraw/zinc/56/09/36/169560936.db2.gz ZAGKFZALYITYAB-UHFFFAOYSA-N -1 0 249.270 1.482 50 10 BDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CO)C2=O)c1 ZINC000103790239 410914418 /nfs/dbraw/zinc/91/44/18/410914418.db2.gz HJVDHYZVXZTFBX-RMKNXTFCSA-N -1 0 246.222 1.020 50 10 BDCARM COc1ccc(N2CCCC2)cc1C(=O)[O-] ZINC000014000360 175139532 /nfs/dbraw/zinc/13/95/32/175139532.db2.gz SIMPBTMBPFDLGQ-UHFFFAOYSA-N -1 0 221.256 1.994 50 10 BDCARM