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-])cc(O)c1C(=O)Cc1ccccn1 ZINC000000407253 178199668 /nfs/dbraw/zinc/19/96/68/178199668.db2.gz RMNRXQMQPHMEJG-UHFFFAOYSA-N -1 1 243.262 2.227 50 0 biogenic BEAAMM Cc1ccc(-n2c(N)cc(=O)[n-]c2=S)cc1C ZINC000003881126 178346321 /nfs/dbraw/zinc/34/63/21/178346321.db2.gz GVZSLCNAWSLCMX-UHFFFAOYSA-N -1 1 247.323 2.094 50 0 BEAAMM Cn1c(Cc2ccsc2)n[n-]c1=S ZINC000000120983 342675436 /nfs/dbraw/zinc/67/54/36/342675436.db2.gz BKRQBMPAPNONKK-UHFFFAOYSA-N -1 1 211.315 2.130 50 0 BEAAMM CCOc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000000129777 342676133 /nfs/dbraw/zinc/67/61/33/342676133.db2.gz YQMOIHHEQMEXCI-UHFFFAOYSA-N -1 1 204.229 2.181 50 0 BEAAMM CCCCCC[C@@H]1N[C@@H](C(=O)[O-])CS1 ZINC000002387434 342719795 /nfs/dbraw/zinc/71/97/95/342719795.db2.gz HKDGCSSFNOHHPI-RKDXNWHRSA-N -1 1 217.334 2.073 50 0 BEAAMM CCCCCC[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000005712072 342768754 /nfs/dbraw/zinc/76/87/54/342768754.db2.gz HKDGCSSFNOHHPI-DTWKUNHWSA-N -1 1 217.334 2.073 50 0 BEAAMM C[C@H](Cc1n[n-]c(=S)n1N)c1ccccc1 ZINC000006680579 342780936 /nfs/dbraw/zinc/78/09/36/342780936.db2.gz PEJAZZXFIYYNIB-MRVPVSSYSA-N -1 1 234.328 2.001 50 0 BEAAMM Cc1nc(Nc2ccccc2)[n-]c(=O)c1C ZINC000009264672 342811613 /nfs/dbraw/zinc/81/16/13/342811613.db2.gz AFPHLTGBRIZBFM-UHFFFAOYSA-N -1 1 215.256 2.130 50 0 BEAAMM Cc1ccc2nc(CCC(=O)[O-])[nH]c2c1C ZINC000019088430 342941336 /nfs/dbraw/zinc/94/13/36/342941336.db2.gz OIBSOTVYJCHRGX-UHFFFAOYSA-N -1 1 218.256 2.197 50 0 BEAAMM O=C(c1ccc(Cl)cc1[O-])N1CCCC1 ZINC000012904517 346917625 /nfs/dbraw/zinc/91/76/25/346917625.db2.gz USPPAGQZBDVLAU-UHFFFAOYSA-N -1 1 225.675 2.282 50 0 BEAAMM Fc1ccc(N2CCn3c(=S)[n-]nc32)cc1 ZINC000026421932 343104858 /nfs/dbraw/zinc/10/48/58/343104858.db2.gz LPPXEZKRYNZZDO-UHFFFAOYSA-N -1 1 236.275 2.231 50 0 BEAAMM CC(C)(C)c1cc(C=O)c([O-])c(C=O)c1 ZINC000000165790 187244261 /nfs/dbraw/zinc/24/42/61/187244261.db2.gz WQNTWZJPCLUXQC-UHFFFAOYSA-N -1 1 206.241 2.315 50 0 BEAAMM C[C@H](Cc1ccccc1)[N-]C(=O)C(F)(F)F ZINC000032175833 343230638 /nfs/dbraw/zinc/23/06/38/343230638.db2.gz DMOCTORDHSLHLA-MRVPVSSYSA-N -1 1 231.217 2.296 50 0 in-vitro BEAAMM Cc1ccccc1CSc1nc(O)cc(=O)[n-]1 ZINC000013324092 179286843 /nfs/dbraw/zinc/28/68/43/179286843.db2.gz ZHUSVTYVUFCJKJ-UHFFFAOYSA-N -1 1 248.307 2.489 50 0 BEAAMM CCC1CCC2(CC1)N[C@H](C(=O)[O-])CS2 ZINC000004855385 348184462 /nfs/dbraw/zinc/18/44/62/348184462.db2.gz ZBZFJJPNXBZWPC-YUCVTWSNSA-N -1 1 229.345 2.073 50 0 BEAAMM CC(C)c1ccc(/C=C2/NC(=S)[N-]C2=O)cc1 ZINC000012341254 370849852 /nfs/dbraw/zinc/84/98/52/370849852.db2.gz UWDHAFPBOPNIDC-YRNVUSSQSA-N -1 1 246.335 2.155 50 0 BEAAMM Cc1ccc2[nH]c3nc(=S)[n-]nc3c2c1 ZINC000017888657 369071376 /nfs/dbraw/zinc/07/13/76/369071376.db2.gz XHUTVLPWUCSQQF-UHFFFAOYSA-N -1 1 216.269 2.477 50 0 BEAAMM CC(C)(C)C1=NO[C@@]([O-])(C(F)(F)F)C1 ZINC000004141878 372151608 /nfs/dbraw/zinc/15/16/08/372151608.db2.gz VOMBRBSMTPDXFK-SSDOTTSWSA-N -1 1 211.183 2.060 50 0 BEAAMM CC(C)(C)C1=NO[C@]([O-])(C(F)(F)F)C1 ZINC000004141877 372151837 /nfs/dbraw/zinc/15/18/37/372151837.db2.gz VOMBRBSMTPDXFK-ZETCQYMHSA-N -1 1 211.183 2.060 50 0 BEAAMM Cc1cnn(CCc2n[n-]c(=S)n2C2CC2)c1 ZINC000008511397 372745148 /nfs/dbraw/zinc/74/51/48/372745148.db2.gz ROKZUJAVARRSJQ-UHFFFAOYSA-N -1 1 249.343 2.023 50 0 BEAAMM CC(C)CSc1nc2c(c(=O)[n-]1)CCCC2 ZINC000009302669 373853378 /nfs/dbraw/zinc/85/33/78/373853378.db2.gz PJQRZAOUYXNMAW-UHFFFAOYSA-N -1 1 238.356 2.397 50 0 BEAAMM O=C(Nc1cccnc1)c1ccccc1[O-] ZINC000000053637 182385073 /nfs/dbraw/zinc/38/50/73/182385073.db2.gz CIDPBVFYISXDHA-UHFFFAOYSA-N -1 1 214.224 2.040 50 0 BEAAMM [O-]c1coc2cc(Br)c(F)cc12 ZINC000097439034 182769078 /nfs/dbraw/zinc/76/90/78/182769078.db2.gz CCLBQZQWCFUWOJ-UHFFFAOYSA-N -1 1 231.020 2.163 50 0 BEAAMM O=C1[N-]C(=S)SC1=Cc1ccc[nH]1 ZINC000004110289 183024927 /nfs/dbraw/zinc/02/49/27/183024927.db2.gz RRJVVJRJMYKPGH-GQCTYLIASA-N -1 1 210.283 2.344 50 0 BEAAMM [O-]c1cccc(I)c1F ZINC000042750091 183293423 /nfs/dbraw/zinc/29/34/23/183293423.db2.gz SREOHDAFLRMPKV-UHFFFAOYSA-N -1 1 237.999 2.136 50 0 BEAAMM O=[P@]([O-])(O)Cc1cccc(C(F)(F)F)c1 ZINC000001535206 383901525 /nfs/dbraw/zinc/90/15/25/383901525.db2.gz TVXYXFHWFHNWTJ-UHFFFAOYSA-N -1 1 240.117 2.383 50 0 BEAAMM CS(=O)(=O)[N-]c1ccccc1C(F)(F)F ZINC000003160519 383999640 /nfs/dbraw/zinc/99/96/40/383999640.db2.gz GXPGKOGAGPTQOO-UHFFFAOYSA-N -1 1 239.218 2.077 50 0 BEAAMM O=[P@]([O-])(O)C12CC3CC(CC(C3)C1)C2 ZINC000003121409 383999731 /nfs/dbraw/zinc/99/97/31/383999731.db2.gz WLVVUJAREKFGTQ-UHFFFAOYSA-N -1 1 216.217 2.133 50 0 BEAAMM O=C([O-])CNCc1ccc(-c2ccccc2)o1 ZINC000041154127 384180956 /nfs/dbraw/zinc/18/09/56/384180956.db2.gz VCHIBFWDWCULJA-UHFFFAOYSA-N -1 1 231.251 2.121 50 0 BEAAMM O=C([O-])Cc1sc(-c2ccccc2)nc1O ZINC000008729961 384211024 /nfs/dbraw/zinc/21/10/24/384211024.db2.gz NOTOFOSPABEIMC-UHFFFAOYSA-N -1 1 235.264 2.143 50 0 BEAAMM O=C([O-])CCc1nc2ccc(Cl)cc2[nH]1 ZINC000008793619 384218272 /nfs/dbraw/zinc/21/82/72/384218272.db2.gz LPODEKMPICKOID-UHFFFAOYSA-N -1 1 224.647 2.234 50 0 BEAAMM CC(=O)c1c([O-])cc(Br)cc1F ZINC000095642959 384387875 /nfs/dbraw/zinc/38/78/75/384387875.db2.gz XBMQVSSFLZUGNA-UHFFFAOYSA-N -1 1 233.036 2.496 50 0 BEAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC1CC1 ZINC000018188460 384501723 /nfs/dbraw/zinc/50/17/23/384501723.db2.gz QARBRPHMSCDUIJ-UHFFFAOYSA-N -1 1 241.294 2.093 50 0 BEAAMM O=c1cc(-c2cccc3ccccc32)[n-][nH]1 ZINC000100028484 384611321 /nfs/dbraw/zinc/61/13/21/384611321.db2.gz JLGACJLKEKRJJK-UHFFFAOYSA-N -1 1 210.236 2.064 50 0 BEAAMM O=c1cc(CSc2ccc(Cl)cc2)[n-][nH]1 ZINC000100127867 384618580 /nfs/dbraw/zinc/61/85/80/384618580.db2.gz NWIYVZZDWHHYGV-UHFFFAOYSA-N -1 1 240.715 2.308 50 0 BEAAMM CCc1c(C)[n-]n(-c2ccc(OC)cc2)c1=O ZINC000101491750 387471737 /nfs/dbraw/zinc/47/17/37/387471737.db2.gz UFNONNKHPFLYJM-UHFFFAOYSA-N -1 1 232.283 2.457 50 0 BEAAMM CCCCn1c(=O)cc([O-])c2ccccc21 ZINC000005309170 132317378 /nfs/dbraw/zinc/31/73/78/132317378.db2.gz VBGFLYWUTPWXPK-UHFFFAOYSA-N -1 1 217.268 2.406 50 0 BEAAMM C[C@H]1C[C@H](C)CN(c2ccc(N)cc2C(=O)[O-])C1 ZINC000053224671 132363014 /nfs/dbraw/zinc/36/30/14/132363014.db2.gz PEPUMPQTKIHPMR-UWVGGRQHSA-N -1 1 248.326 2.449 50 0 BEAAMM CCN(CCC(=O)[O-])Cc1c(F)cccc1F ZINC000083663366 398067357 /nfs/dbraw/zinc/06/73/57/398067357.db2.gz LYYGMTZSDKHMTI-UHFFFAOYSA-N -1 1 243.253 2.261 50 0 BEAAMM Cc1cc(=O)n(-c2ccc(C)c(C)c2)[n-]1 ZINC000100069082 168133286 /nfs/dbraw/zinc/13/32/86/168133286.db2.gz GJBBAPXESBCGRU-UHFFFAOYSA-N -1 1 202.257 2.416 50 0 BEAAMM Cc1[n-][nH]c(=O)c1Cc1ccc(Cl)cc1 ZINC000100028515 168136602 /nfs/dbraw/zinc/13/66/02/168136602.db2.gz QMPVZTYWNUFOKQ-JTQLQIEISA-N -1 1 222.675 2.004 50 0 BEAAMM CCOc1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1 ZINC000008617208 170570460 /nfs/dbraw/zinc/57/04/60/170570460.db2.gz FRMATZBTAXOKFT-UHFFFAOYSA-N -1 1 233.223 2.037 50 0 BEAAMM CSC[C@@H](C)C(=O)Nc1c([O-])cccc1F ZINC000096436578 175511607 /nfs/dbraw/zinc/51/16/07/175511607.db2.gz TWJNYKKFVUJFQH-SSDOTTSWSA-N -1 1 243.303 2.469 50 0 BEAAMM O=C([O-])c1ccc(-c2nc(C3CCC3)n[nH]2)s1 ZINC000534671704 323158883 /nfs/dbraw/zinc/15/88/83/323158883.db2.gz QSSZRNNLLPJKAE-UHFFFAOYSA-N -1 1 249.295 2.499 50 0 BEAAMM C[C@H](NC(=O)c1ncccc1[O-])C1=CCCCC1 ZINC000820723358 968481740 /nfs/dbraw/zinc/48/17/40/968481740.db2.gz IPOACBIVPLLPKT-JTQLQIEISA-N -1 1 246.310 2.406 50 0 BEAAMM CCc1c(C)c2ccc([O-])cc2oc1=O ZINC000000519016 342689197 /nfs/dbraw/zinc/68/91/97/342689197.db2.gz BKZKRVHQFPBHFH-UHFFFAOYSA-N -1 1 204.225 2.369 50 0 biogenic BEAAMM CC(C)(C)OC(=O)[N-]C(=O)OC(C)(C)C ZINC000001717885 342710918 /nfs/dbraw/zinc/71/09/18/342710918.db2.gz XCAQIUOFDMREBA-UHFFFAOYSA-N -1 1 217.265 2.446 50 0 BEAAMM CCOc1cccc(-c2cc(=O)[nH][n-]2)c1 ZINC000004036889 342741469 /nfs/dbraw/zinc/74/14/69/342741469.db2.gz DAMLLBOPRSKKLY-UHFFFAOYSA-N -1 1 204.229 2.181 50 0 BEAAMM Cc1cc(-c2ccccc2)nc2cc(=O)[n-]n21 ZINC000004218685 342744493 /nfs/dbraw/zinc/74/44/93/342744493.db2.gz YHPLVWUWPHQOAW-UHFFFAOYSA-N -1 1 225.251 2.410 50 0 BEAAMM CCOc1ccc(Cc2n[n-]c(=S)n2C)cc1 ZINC000006499624 342778531 /nfs/dbraw/zinc/77/85/31/342778531.db2.gz UBOFGUPHHLEWJX-UHFFFAOYSA-N -1 1 249.339 2.467 50 0 BEAAMM O=C([O-])c1c[nH]c2c(Cl)cccc2c1=O ZINC000008649815 342801426 /nfs/dbraw/zinc/80/14/26/342801426.db2.gz MQDCOKGAQYWIDE-UHFFFAOYSA-N -1 1 223.615 2.292 50 0 BEAAMM O=C(O)c1c[n-]c2c(Cl)cccc2c1=O ZINC000008649815 342801427 /nfs/dbraw/zinc/80/14/27/342801427.db2.gz MQDCOKGAQYWIDE-UHFFFAOYSA-N -1 1 223.615 2.292 50 0 BEAAMM Cc1cc(=O)n(-c2ccc(C)c(C)c2)[n-]1 ZINC000009530926 342820571 /nfs/dbraw/zinc/82/05/71/342820571.db2.gz HBWBJCSXUJIDGN-UHFFFAOYSA-N -1 1 202.257 2.091 50 0 BEAAMM Cc1cnc(NC(=O)c2ccccc2[O-])s1 ZINC000014707206 342884752 /nfs/dbraw/zinc/88/47/52/342884752.db2.gz YLTAAMUGGIYNJU-UHFFFAOYSA-N -1 1 234.280 2.409 50 0 BEAAMM C=CN1CCCCC(=C([O-])c2cccnc2)C1=O ZINC000006658280 187248472 /nfs/dbraw/zinc/24/84/72/187248472.db2.gz VEXBMZNDUMZNBA-GFCCVEGCSA-N -1 1 244.294 2.037 50 0 BEAAMM CCn1c([C@@H](O)c2ccccc2)n[n-]c1=S ZINC000000085192 187244591 /nfs/dbraw/zinc/24/45/91/187244591.db2.gz LSTGRRLDDJXRDC-VIFPVBQESA-N -1 1 235.312 2.042 50 0 BEAAMM Cc1csc(NC(=O)c2ccccc2[O-])n1 ZINC000008768871 179789400 /nfs/dbraw/zinc/78/94/00/179789400.db2.gz ADUGLBMXHCZAMF-UHFFFAOYSA-N -1 1 234.280 2.409 50 0 BEAAMM CC(C)c1ccc(/C=C2\NC(=S)[N-]C2=O)cc1 ZINC000003030756 371851557 /nfs/dbraw/zinc/85/15/57/371851557.db2.gz UWDHAFPBOPNIDC-XFFZJAGNSA-N -1 1 246.335 2.155 50 0 BEAAMM O=C(Nc1ccc([O-])c(Cl)c1)c1ccnnc1 ZINC000096500452 182359914 /nfs/dbraw/zinc/35/99/14/182359914.db2.gz ZBSMUXUAKVOEKT-UHFFFAOYSA-N -1 1 249.657 2.088 50 0 BEAAMM [O-][C@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NO1 ZINC000000187720 183250958 /nfs/dbraw/zinc/25/09/58/183250958.db2.gz FIIZCXABWYGMAX-SECBINFHSA-N -1 1 249.163 2.201 50 0 BEAAMM [O-]c1cccc(C2OCCO2)c1Br ZINC000096032279 183288239 /nfs/dbraw/zinc/28/82/39/183288239.db2.gz TTYJRRVBSDEWIN-UHFFFAOYSA-N -1 1 245.072 2.200 50 0 BEAAMM [O-]c1cccc(F)c1I ZINC000026896238 183292583 /nfs/dbraw/zinc/29/25/83/183292583.db2.gz XHWGAGHBXFURTC-UHFFFAOYSA-N -1 1 237.999 2.136 50 0 BEAAMM [O-]c1cnc(Cl)c(Br)c1 ZINC000021981914 183304770 /nfs/dbraw/zinc/30/47/70/183304770.db2.gz XUROMMQAFZTGAW-UHFFFAOYSA-N -1 1 208.442 2.203 50 0 BEAAMM CCCSc1nc(O)c([C@H](C)CC)c(=O)[n-]1 ZINC000005081193 169342063 /nfs/dbraw/zinc/34/20/63/169342063.db2.gz SPHSMTAROYKDFI-SSDOTTSWSA-N -1 1 242.344 2.491 50 0 BEAAMM S=c1nc2[nH]c3ccc(Cl)cc3c2n[n-]1 ZINC000006557487 384158371 /nfs/dbraw/zinc/15/83/71/384158371.db2.gz XHRDALPHMJKAFE-UHFFFAOYSA-N -1 1 236.687 2.448 50 0 BEAAMM Cc1ccnc(NC(=O)c2ccccc2[O-])c1 ZINC000006659426 384160804 /nfs/dbraw/zinc/16/08/04/384160804.db2.gz YILQQSCRZNWNOT-UHFFFAOYSA-N -1 1 228.251 2.348 50 0 BEAAMM Cn1cc(NCc2cc(F)c([O-])c(F)c2)cn1 ZINC000094265768 387003362 /nfs/dbraw/zinc/00/33/62/387003362.db2.gz XFAKEZWOGLUIFC-UHFFFAOYSA-N -1 1 239.225 2.016 50 0 BEAAMM Cc1ccc([C@@H](C)NC(=O)c2ncccc2[O-])o1 ZINC000049225671 387345772 /nfs/dbraw/zinc/34/57/72/387345772.db2.gz ACFMMUQOLVSSEC-SECBINFHSA-N -1 1 246.266 2.180 50 0 BEAAMM COC(=O)C[C@@H](CC(C)C)c1c(C)[n-][nH]c1=O ZINC000095475648 388776873 /nfs/dbraw/zinc/77/68/73/388776873.db2.gz FOBHZEUNYANFCD-SECBINFHSA-N -1 1 240.303 2.117 50 0 BEAAMM COC(=O)C[C@H](CC(C)C)c1c(C)[n-][nH]c1=O ZINC000095475647 388777485 /nfs/dbraw/zinc/77/74/85/388777485.db2.gz FOBHZEUNYANFCD-VIFPVBQESA-N -1 1 240.303 2.117 50 0 BEAAMM O=[P@@]([O-])(O)[C@@H](O)c1ccc2ccccc2c1 ZINC000028755857 397990520 /nfs/dbraw/zinc/99/05/20/397990520.db2.gz AMJJLDJPDLKNJA-LLVKDONJSA-N -1 1 238.179 2.008 50 0 in-vitro BEAAMM CCOC(=O)[N-]C(=O)c1ccc2ccccc2n1 ZINC000004428134 170240854 /nfs/dbraw/zinc/24/08/54/170240854.db2.gz YFZAGYJXXLDHCI-UHFFFAOYSA-N -1 1 244.250 2.121 50 0 BEAAMM CCOC(=O)c1c(C)[n-]sc1=S ZINC000100102677 170287815 /nfs/dbraw/zinc/28/78/15/170287815.db2.gz MVTVNNIFOTYHJA-UHFFFAOYSA-N -1 1 203.288 2.291 50 0 BEAAMM CCOC(=O)c1ccc(Cl)c([O-])c1 ZINC000095704706 170296107 /nfs/dbraw/zinc/29/61/07/170296107.db2.gz PFISJNBRAOSYPV-UHFFFAOYSA-N -1 1 200.621 2.222 50 0 BEAAMM CCn1c(-c2ccccc2O)n[n-]c1=S ZINC000013124882 172131228 /nfs/dbraw/zinc/13/12/28/172131228.db2.gz GLHFSNPXOZMSHP-UHFFFAOYSA-N -1 1 221.285 2.333 50 0 BEAAMM CCn1c(=O)cc([O-])c2cc(C)ccc21 ZINC000100062508 172131695 /nfs/dbraw/zinc/13/16/95/172131695.db2.gz NBQFLJHARUBXDQ-UHFFFAOYSA-N -1 1 203.241 2.035 50 0 BEAAMM COC(=O)c1cc([O-])c(F)cc1Br ZINC000072137448 491122336 /nfs/dbraw/zinc/12/23/36/491122336.db2.gz HJSONSUAHMBJMA-UHFFFAOYSA-N -1 1 249.035 2.080 50 0 BEAAMM CCC(CC)CN(C)Cc1nc(C(=O)[O-])co1 ZINC001529182777 990336137 /nfs/dbraw/zinc/33/61/37/990336137.db2.gz ZYTRADOZHIRYQZ-UHFFFAOYSA-N -1 1 240.303 2.241 50 0 BEAAMM O=S(=O)([N-]c1ccccc1)c1ccccc1 ZINC000000236672 342680947 /nfs/dbraw/zinc/68/09/47/342680947.db2.gz XAUGWFWQVYXATQ-UHFFFAOYSA-N -1 1 233.292 2.487 50 0 BEAAMM O=C(c1ccccc1)c1cc(O)ccc1[O-] ZINC000000389193 342685922 /nfs/dbraw/zinc/68/59/22/342685922.db2.gz PTBZRYBRVBHLCU-UHFFFAOYSA-N -1 1 214.220 2.329 50 0 BEAAMM Nc1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000000072822 342672661 /nfs/dbraw/zinc/67/26/61/342672661.db2.gz NIVASJPUHRPIBF-UHFFFAOYSA-N -1 1 228.251 2.227 50 0 BEAAMM O=C1[N-]C(=O)C(=Cc2ccccc2)S1 ZINC000001042222 342696186 /nfs/dbraw/zinc/69/61/86/342696186.db2.gz SGIZECXZFLAGBW-VURMDHGXSA-N -1 1 205.238 2.011 50 0 BEAAMM O=C([O-])c1cc(Br)cc2nc[nH]c21 ZINC000004203468 342743886 /nfs/dbraw/zinc/74/38/86/342743886.db2.gz UPXJWWRKIMKJCY-UHFFFAOYSA-N -1 1 241.044 2.024 50 0 BEAAMM Cc1cc2c3n[n-]c(=S)nc3[nH]c2c(C)c1 ZINC000017862548 187251593 /nfs/dbraw/zinc/25/15/93/187251593.db2.gz VZKXOKIJXOPLJD-UHFFFAOYSA-N -1 1 230.296 2.412 50 0 BEAAMM CSc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000045918776 343535732 /nfs/dbraw/zinc/53/57/32/343535732.db2.gz BGTDRUVYDOEVQF-UHFFFAOYSA-N -1 1 232.264 2.391 50 0 BEAAMM CC(=O)Nc1ccc(-c2n[n-]c(=S)n2C)cc1 ZINC000000551454 347003248 /nfs/dbraw/zinc/00/32/48/347003248.db2.gz ZQBKRIUMZVGJKP-UHFFFAOYSA-N -1 1 248.311 2.103 50 0 BEAAMM CC(=O)c1cc(Br)c(F)cc1[O-] ZINC000082164323 187281282 /nfs/dbraw/zinc/28/12/82/187281282.db2.gz LXEWOXSXBATWKM-UHFFFAOYSA-N -1 1 233.036 2.496 50 0 BEAAMM Cc1cc(=O)[n-]c(=S)n1-c1ccccc1 ZINC000000174907 344595192 /nfs/dbraw/zinc/59/51/92/344595192.db2.gz KNYHXOFNESFOGH-UHFFFAOYSA-N -1 1 218.281 2.204 50 0 BEAAMM CCOC(=O)[C@@H](C)Cc1cc(F)c([O-])c(F)c1 ZINC000095629381 346217764 /nfs/dbraw/zinc/21/77/64/346217764.db2.gz REZNQKBGCOTNER-ZETCQYMHSA-N -1 1 244.237 2.412 50 0 BEAAMM Cc1cccc(C=C2SC(=O)[N-]C2=O)c1 ZINC000012343955 179002974 /nfs/dbraw/zinc/00/29/74/179002974.db2.gz TURIRIIGEMCNAC-TWGQIWQCSA-N -1 1 219.265 2.319 50 0 BEAAMM Cc1ccccc1-c1n[n-]c(=S)n1C ZINC000005982056 179236776 /nfs/dbraw/zinc/23/67/76/179236776.db2.gz FRSXXJAMKPUGFF-UHFFFAOYSA-N -1 1 205.286 2.453 50 0 BEAAMM CC(C)=CCC[C@@H](C)NCc1n[n-]c(=N)s1 ZINC000534575992 323153739 /nfs/dbraw/zinc/15/37/39/323153739.db2.gz BIHTUHPWAMCMLO-SECBINFHSA-N -1 1 240.376 2.175 50 0 BEAAMM [O-]c1coc2cccc(Br)c12 ZINC000022116513 363208092 /nfs/dbraw/zinc/20/80/92/363208092.db2.gz UIGIMSDONVLDBV-UHFFFAOYSA-N -1 1 213.030 2.024 50 0 BEAAMM Fc1cc(Br)cn2c(=S)[n-]nc12 ZINC000218867637 353422720 /nfs/dbraw/zinc/42/27/20/353422720.db2.gz OLSZRGKXBRJGEH-UHFFFAOYSA-N -1 1 248.080 2.293 50 0 BEAAMM Cc1cc(C)n(Cc2n[n-]c(=S)n2C2CC2)n1 ZINC000008549368 372756458 /nfs/dbraw/zinc/75/64/58/372756458.db2.gz WGDWUTZSUCQDAN-UHFFFAOYSA-N -1 1 249.343 2.137 50 0 BEAAMM O=C1[N-]C(=O)[C@H](Cc2ccc(Cl)cc2)S1 ZINC000001453005 182794044 /nfs/dbraw/zinc/79/40/44/182794044.db2.gz TYLZVLVSYYQUKZ-QMMMGPOBSA-N -1 1 241.699 2.234 50 0 BEAAMM CC(=O)c1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000000069974 383821983 /nfs/dbraw/zinc/82/19/83/383821983.db2.gz ZHNUBTVEXMINJU-UHFFFAOYSA-N -1 1 232.235 2.318 50 0 biogenic BEAAMM O=S(=O)(Cc1ccccc1)[N-]c1ccccn1 ZINC000000304148 383852962 /nfs/dbraw/zinc/85/29/62/383852962.db2.gz IDBKRNNBSRKHRA-UHFFFAOYSA-N -1 1 248.307 2.024 50 0 BEAAMM O=C([N-]c1nncs1)c1c(F)cccc1F ZINC000001056515 383888193 /nfs/dbraw/zinc/88/81/93/383888193.db2.gz CAGATEFKGPHRGW-UHFFFAOYSA-N -1 1 241.222 2.069 50 0 BEAAMM CC1(C)CC(=O)C(=C([O-])c2ccccc2)C(=O)C1 ZINC000100096614 384617240 /nfs/dbraw/zinc/61/72/40/384617240.db2.gz AHLHHZCMZTZXII-UHFFFAOYSA-N -1 1 244.290 2.444 50 0 BEAAMM Cc1ccc(Nc2nc(C)c(C)c(=O)[n-]2)cc1 ZINC000057330729 384937829 /nfs/dbraw/zinc/93/78/29/384937829.db2.gz KRSOFLIDWQLZKU-UHFFFAOYSA-N -1 1 229.283 2.439 50 0 BEAAMM Cc1ccc(C)c(Nc2nc(C)cc(=O)[n-]2)c1 ZINC000005625958 385238447 /nfs/dbraw/zinc/23/84/47/385238447.db2.gz ZRTLWHWITUXSGL-UHFFFAOYSA-N -1 1 229.283 2.439 50 0 BEAAMM CCCc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000095186652 385616926 /nfs/dbraw/zinc/61/69/26/385616926.db2.gz NJDKWOATCAVSRV-UHFFFAOYSA-N -1 1 202.257 2.118 50 0 BEAAMM Cc1cc(=O)n(-c2cc(C)ccc2C)[n-]1 ZINC000003887163 168133912 /nfs/dbraw/zinc/13/39/12/168133912.db2.gz HYJKWZAGPAFYIP-UHFFFAOYSA-N -1 1 202.257 2.416 50 0 BEAAMM CNC(=O)c1cccc(-c2ccccc2)c1[O-] ZINC000003633256 173311412 /nfs/dbraw/zinc/31/14/12/173311412.db2.gz VRBDDBBBQKMDGF-UHFFFAOYSA-N -1 1 227.263 2.419 50 0 BEAAMM COc1ccc(-c2[nH]nc(C)c2CC(=O)[O-])cc1 ZINC000019737439 175037534 /nfs/dbraw/zinc/03/75/34/175037534.db2.gz FCBUEYMQURKJKR-UHFFFAOYSA-N -1 1 246.266 2.021 50 0 BEAAMM [O-]c1ccc(/C=C/c2ccncn2)cc1F ZINC000157300071 326266526 /nfs/dbraw/zinc/26/65/26/326266526.db2.gz OZUIUJDXDIIUEE-HNQUOIGGSA-N -1 1 216.215 2.492 50 0 BEAAMM O=[P@]([O-])(O)Cc1ccc(C(F)(F)F)cc1 ZINC000034746102 1166984982 /nfs/dbraw/zinc/98/49/82/1166984982.db2.gz RWGZUFYCFWXQBL-UHFFFAOYSA-N -1 1 240.117 2.383 50 0 BEAAMM CC[C@H]1C=CCN1C(=O)c1ccc([O-])c(F)c1 ZINC001506407918 988782323 /nfs/dbraw/zinc/78/23/23/988782323.db2.gz UBZLIAYEAHDEKI-JTQLQIEISA-N -1 1 235.258 2.322 50 0 BEAAMM Cc1cc([O-])cc2c1C(=O)CC(C)(C)O2 ZINC000000083214 178200018 /nfs/dbraw/zinc/20/00/18/178200018.db2.gz RDRXIUHZBNIYAV-UHFFFAOYSA-N -1 1 206.241 2.444 50 0 BEAAMM Cc1ccc(-n2ncc3c2nc[n-]c3=S)cc1 ZINC000006767776 178349532 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/nfs/dbraw/zinc/76/75/18/342767518.db2.gz PUIRZTOXGBNJJH-UHFFFAOYSA-N -1 1 229.283 2.439 50 0 BEAAMM CCCCCC[C@H]1N[C@@H](C(=O)[O-])CS1 ZINC000005712109 342768714 /nfs/dbraw/zinc/76/87/14/342768714.db2.gz HKDGCSSFNOHHPI-BDAKNGLRSA-N -1 1 217.334 2.073 50 0 BEAAMM O=c1cc(C[NH+]2CCCC2)c2ccc([O-])cc2o1 ZINC000007380973 342791079 /nfs/dbraw/zinc/79/10/79/342791079.db2.gz UJVZAUBWPMKTOP-UHFFFAOYSA-N -1 1 245.278 2.094 50 0 BEAAMM COC(C)(C)C(=O)Nc1ccc([O-])c(Cl)c1 ZINC000096004001 398312391 /nfs/dbraw/zinc/31/23/91/398312391.db2.gz XPOVHAJXXJSXSG-UHFFFAOYSA-N -1 1 243.690 2.409 50 0 BEAAMM CC(C)(C)OC(=O)Nc1ncccc1[O-] ZINC000014806847 342887831 /nfs/dbraw/zinc/88/78/31/342887831.db2.gz BPSPUTQMBTUUTL-UHFFFAOYSA-N -1 1 210.233 2.134 50 0 BEAAMM O=C([O-])c1ccc2n[nH]c(Br)c2c1 ZINC000014983421 342890101 /nfs/dbraw/zinc/89/01/01/342890101.db2.gz RWQMEUDBXGKAER-UHFFFAOYSA-N -1 1 241.044 2.024 50 0 BEAAMM O=c1ccnc2cc(Cl)[n-]c(Cl)c1-2 ZINC000044138305 343493192 /nfs/dbraw/zinc/49/31/92/343493192.db2.gz KFJIDHGCUDTBGV-UHFFFAOYSA-N -1 1 215.039 2.230 50 0 BEAAMM Cc1cc(=O)n(-c2cc(F)cc(F)c2)[n-]1 ZINC000382677387 343592029 /nfs/dbraw/zinc/59/20/29/343592029.db2.gz YHEZOJUWURDANX-UHFFFAOYSA-N -1 1 210.183 2.077 50 0 BEAAMM CCC1CN(C(=O)c2cc(F)ccc2[O-])C1 ZINC000335113515 343928995 /nfs/dbraw/zinc/92/89/95/343928995.db2.gz DUHLLADMPPOAPH-UHFFFAOYSA-N -1 1 223.247 2.013 50 0 BEAAMM CCCCc1c(C)nc(SC)[n-]c1=O ZINC000008648772 187303568 /nfs/dbraw/zinc/30/35/68/187303568.db2.gz GRWDINNHBZLASE-UHFFFAOYSA-N -1 1 212.318 2.143 50 0 BEAAMM Cc1c(C=C2SC(=S)[N-]C2=O)cnn1C ZINC000001021555 346431534 /nfs/dbraw/zinc/43/15/34/346431534.db2.gz BIBQUTKJONFZJP-XVNBXDOJSA-N -1 1 239.325 2.058 50 0 BEAAMM Cc1nn(C)cc1C=C1SC(=S)[N-]C1=O ZINC000001018013 180364620 /nfs/dbraw/zinc/36/46/20/180364620.db2.gz ULVTXBTWQJOCEQ-XVNBXDOJSA-N -1 1 239.325 2.058 50 0 BEAAMM O=C1[N-]C(=O)C(=CC=Cc2ccco2)S1 ZINC000005477699 191121639 /nfs/dbraw/zinc/12/16/39/191121639.db2.gz XKFYQGRJEQOFAV-ZWGQKFFPSA-N -1 1 221.237 2.160 50 0 BEAAMM O=C1[N-]C(=O)[C@@H](Cc2ccc(Cl)cc2)S1 ZINC000001453006 355763663 /nfs/dbraw/zinc/76/36/63/355763663.db2.gz TYLZVLVSYYQUKZ-MRVPVSSYSA-N -1 1 241.699 2.234 50 0 BEAAMM CCCc1cc(=O)[n-]c(Nc2cccc(O)c2)n1 ZINC000006352329 358000267 /nfs/dbraw/zinc/00/02/67/358000267.db2.gz BCODTYDYUDSIRZ-UHFFFAOYSA-N -1 1 245.282 2.172 50 0 BEAAMM N#Cc1cc(-c2ccnc(Cl)n2)ccc1[O-] ZINC000116814538 370839663 /nfs/dbraw/zinc/83/96/63/370839663.db2.gz NKHWXMGRHDHNQI-UHFFFAOYSA-N -1 1 231.642 2.374 50 0 BEAAMM CCc1cc(=O)[n-]c(SCc2cccnc2)n1 ZINC000013115376 371008104 /nfs/dbraw/zinc/00/81/04/371008104.db2.gz MAZMWHIKUIVNNM-UHFFFAOYSA-N -1 1 247.323 2.020 50 0 BEAAMM CCCc1c([O-])[nH]c2ccccc2c1=O ZINC000008763147 372889141 /nfs/dbraw/zinc/88/91/41/372889141.db2.gz CKETYLIKMVJPGC-UHFFFAOYSA-N -1 1 203.241 2.186 50 0 BEAAMM CCCc1c([O-])c2ccccc2[nH]c1=O ZINC000008763147 372889156 /nfs/dbraw/zinc/88/91/56/372889156.db2.gz CKETYLIKMVJPGC-UHFFFAOYSA-N -1 1 203.241 2.186 50 0 BEAAMM O=C(Nc1ccccn1)c1ccccc1[O-] ZINC000000072642 182382784 /nfs/dbraw/zinc/38/27/84/182382784.db2.gz RAEVIQJZJBWVCX-UHFFFAOYSA-N -1 1 214.224 2.040 50 0 BEAAMM O=C1[N-]C(=S)SC1=Cc1cccnc1 ZINC000039299529 183024613 /nfs/dbraw/zinc/02/46/13/183024613.db2.gz WCMBSDRTRVIVGG-QPJJXVBHSA-N -1 1 222.294 2.411 50 0 BEAAMM CCCCc1c([O-])nc2cc(C)ccn2c1=O ZINC000017029162 169018398 /nfs/dbraw/zinc/01/83/98/169018398.db2.gz GKUAHPGUGDRNNB-UHFFFAOYSA-N -1 1 232.283 2.051 50 0 BEAAMM CCCCc1c([O-])n2ccc(C)cc2nc1=O ZINC000017029162 169018401 /nfs/dbraw/zinc/01/84/01/169018401.db2.gz GKUAHPGUGDRNNB-UHFFFAOYSA-N -1 1 232.283 2.051 50 0 BEAAMM O=C1CCc2cc(Br)c([O-])cc2N1 ZINC000091294517 384115006 /nfs/dbraw/zinc/11/50/06/384115006.db2.gz WYOOKLVWUVBNQJ-UHFFFAOYSA-N -1 1 242.072 2.039 50 0 BEAAMM O=C1[N-]C(=O)[C@H](c2cccc(Cl)c2)S1 ZINC000091690446 384137482 /nfs/dbraw/zinc/13/74/82/384137482.db2.gz TURGTQILWPTNBT-ZETCQYMHSA-N -1 1 227.672 2.364 50 0 BEAAMM O=C([O-])CCCc1nc2ccc(F)cc2[nH]1 ZINC000006445993 384153338 /nfs/dbraw/zinc/15/33/38/384153338.db2.gz DNPLWCZFIHGTJH-UHFFFAOYSA-N -1 1 222.219 2.109 50 0 BEAAMM Cc1n[n-]c(=S)n1NCc1ccc(C)cc1 ZINC000005968393 384140893 /nfs/dbraw/zinc/14/08/93/384140893.db2.gz FEFBHPDRXIEZGI-UHFFFAOYSA-N -1 1 234.328 2.301 50 0 BEAAMM O=Cc1c([O-])c(Cl)cc(Cl)c1O ZINC000044832033 384361608 /nfs/dbraw/zinc/36/16/08/384361608.db2.gz XKXCIGBSRUOFGR-UHFFFAOYSA-N -1 1 207.012 2.217 50 0 BEAAMM CCSc1nc(=O)cc([O-])n1-c1ccccc1 ZINC000059095868 385040590 /nfs/dbraw/zinc/04/05/90/385040590.db2.gz MLYNOSGTCYXWHB-UHFFFAOYSA-N -1 1 248.307 2.050 50 0 BEAAMM Nc1nc(-c2ccc(F)cc2[O-])cs1 ZINC000095929211 386557019 /nfs/dbraw/zinc/55/70/19/386557019.db2.gz XAWNOBIEOIKTOR-UHFFFAOYSA-N -1 1 210.233 2.237 50 0 BEAAMM Cc1ccc([C@H](C)NC(=O)c2ncccc2[O-])o1 ZINC000049225674 387345631 /nfs/dbraw/zinc/34/56/31/387345631.db2.gz ACFMMUQOLVSSEC-VIFPVBQESA-N -1 1 246.266 2.180 50 0 BEAAMM Cc1cnc(C[N-]c2nc(C(C)C)no2)o1 ZINC000170615794 388257757 /nfs/dbraw/zinc/25/77/57/388257757.db2.gz VYGAKWMDEZVJHC-UHFFFAOYSA-N -1 1 222.248 2.102 50 0 BEAAMM C[C@@H](NC(=O)c1ncccc1[O-])c1cccs1 ZINC000037760720 388646097 /nfs/dbraw/zinc/64/60/97/388646097.db2.gz VEBNHZUYNSIFGC-MRVPVSSYSA-N -1 1 248.307 2.340 50 0 BEAAMM CC(C)Oc1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1 ZINC000009379602 167301818 /nfs/dbraw/zinc/30/18/18/167301818.db2.gz FYRONVMUOKBALL-UHFFFAOYSA-N -1 1 247.250 2.014 50 0 BEAAMM CCC(=O)c1cc(C(=O)CC)c(O)cc1[O-] ZINC000000481586 168255106 /nfs/dbraw/zinc/25/51/06/168255106.db2.gz RHZHQHOXQLPEKM-UHFFFAOYSA-N -1 1 222.240 2.283 50 0 BEAAMM COc1ccc(-c2n[nH]c(C)c2C(=O)[O-])cc1 ZINC000004543174 175029340 /nfs/dbraw/zinc/02/93/40/175029340.db2.gz ZGOHZAXDOKDVDR-UHFFFAOYSA-N -1 1 232.239 2.092 50 0 BEAAMM COc1ccc(-c2cc(=O)[n-]c(SC)n2)cc1 ZINC000031773256 175030334 /nfs/dbraw/zinc/03/03/34/175030334.db2.gz JDDMAGOOHMLCJA-UHFFFAOYSA-N -1 1 248.307 2.167 50 0 BEAAMM CSc1nc(-c2ccc(C)cc2)cc(=O)[n-]1 ZINC000225519380 175587451 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0 BEAAMM CCOC(=O)CCc1cc(F)c([O-])c(F)c1 ZINC000059714561 1169158550 /nfs/dbraw/zinc/15/85/50/1169158550.db2.gz IJAFUGGGBHSCAW-UHFFFAOYSA-N -1 1 230.210 2.166 50 0 BEAAMM Cc1cc([C@H]2C(=O)C=C([O-])CC2(C)C)on1 ZINC000103546637 178263705 /nfs/dbraw/zinc/26/37/05/178263705.db2.gz PMCIEXIFDVFAMQ-LLVKDONJSA-N -1 1 221.256 2.025 50 0 BEAAMM Cc1ccc(-c2n[n-]c(=S)n2C)cc1 ZINC000000124601 178332101 /nfs/dbraw/zinc/33/21/01/178332101.db2.gz MYBRNSIBHZNBGY-UHFFFAOYSA-N -1 1 205.286 2.453 50 0 BEAAMM S=c1[n-]cnc2c1cnn2Cc1ccccc1 ZINC000000065284 342672451 /nfs/dbraw/zinc/67/24/51/342672451.db2.gz SLCUJURZNGAVEX-UHFFFAOYSA-N -1 1 242.307 2.163 50 0 BEAAMM Cc1c(Cl)c(=O)oc2cc(O)cc([O-])c12 ZINC000004387723 342747440 /nfs/dbraw/zinc/74/74/40/342747440.db2.gz AHJNZRDMIZWOFG-UHFFFAOYSA-N -1 1 226.615 2.166 50 0 biogenic BEAAMM CCc1cc(=O)oc2cc(C)cc([O-])c12 ZINC000006519560 342778798 /nfs/dbraw/zinc/77/87/98/342778798.db2.gz BGKWMMAJZNSSGJ-UHFFFAOYSA-N -1 1 204.225 2.369 50 0 aggregator BEAAMM Cc1cnn([C@H](C)c2n[n-]c(=S)n2C2CC2)c1 ZINC000002787826 342793462 /nfs/dbraw/zinc/79/34/62/342793462.db2.gz HWOUXDIAEXABCW-MRVPVSSYSA-N -1 1 249.343 2.390 50 0 BEAAMM CCCc1cc(=O)[n-]c(Nc2ccc(O)cc2)n1 ZINC000013113926 342863700 /nfs/dbraw/zinc/86/37/00/342863700.db2.gz SRANCZAWVXVZCU-UHFFFAOYSA-N -1 1 245.282 2.172 50 0 BEAAMM O=C([O-])c1ccc2c(Br)n[nH]c2c1 ZINC000014986047 342890112 /nfs/dbraw/zinc/89/01/12/342890112.db2.gz PKOJMSAMIIFLSC-UHFFFAOYSA-N -1 1 241.044 2.024 50 0 BEAAMM Cc1c(Cl)c(=O)oc2cc([O-])ccc12 ZINC000000057914 187243937 /nfs/dbraw/zinc/24/39/37/187243937.db2.gz ODZHLDRQCZXQFQ-UHFFFAOYSA-N -1 1 210.616 2.460 50 0 in-vitro BEAAMM O=C1[N-]C(=O)C(=Cc2ccsc2)S1 ZINC000001204551 187299512 /nfs/dbraw/zinc/29/95/12/187299512.db2.gz YIBJLSACWOVLEB-UTCJRWHESA-N -1 1 211.267 2.072 50 0 BEAAMM CCc1cc(=O)[n-]c(Nc2cccc(C)c2)n1 ZINC000011991416 345102671 /nfs/dbraw/zinc/10/26/71/345102671.db2.gz QQWSXHPTAXDSNY-UHFFFAOYSA-N -1 1 229.283 2.384 50 0 BEAAMM CCc1cc(=O)[n-]c(Nc2cccc(OC)c2)n1 ZINC000005183579 345813295 /nfs/dbraw/zinc/81/32/95/345813295.db2.gz QWWFXNSIXYXRAO-UHFFFAOYSA-N -1 1 245.282 2.085 50 0 BEAAMM CCOC(=O)[C@H](C)Cc1cc(F)c([O-])c(F)c1 ZINC000095629382 346217978 /nfs/dbraw/zinc/21/79/78/346217978.db2.gz REZNQKBGCOTNER-SSDOTTSWSA-N -1 1 244.237 2.412 50 0 BEAAMM Cc1ccc(CSc2nccc(=O)[n-]2)cc1 ZINC000017946273 347272342 /nfs/dbraw/zinc/27/23/42/347272342.db2.gz QNDWAUVHQRTMMJ-UHFFFAOYSA-N -1 1 232.308 2.371 50 0 BEAAMM Cc1cc(=O)c(C2=NCCCCC2)c([O-])o1 ZINC000027300779 350301957 /nfs/dbraw/zinc/30/19/57/350301957.db2.gz VDNJDIIXVOMNME-UHFFFAOYSA-N -1 1 221.256 2.017 50 0 BEAAMM Cc1cc([O-])c(C2=NCCCCC2)c(=O)o1 ZINC000027300779 350301962 /nfs/dbraw/zinc/30/19/62/350301962.db2.gz VDNJDIIXVOMNME-UHFFFAOYSA-N -1 1 221.256 2.017 50 0 BEAAMM Cc1cc(C=C2SC(=O)[N-]C2=O)cc(C)c1O ZINC000012485034 351597671 /nfs/dbraw/zinc/59/76/71/351597671.db2.gz ZOJCQUMIKFJCPG-UITAMQMPSA-N -1 1 249.291 2.333 50 0 BEAAMM [O-]c1ccc(/C=C/c2ccnnc2)cc1F ZINC000095974994 538614559 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COCCOc1ccc(Cl)c([O-])c1 ZINC000261494204 174368364 /nfs/dbraw/zinc/36/83/64/174368364.db2.gz RVVOMLCVGBIJBY-UHFFFAOYSA-N -1 1 202.637 2.071 50 0 BEAAMM CO[C@@H](C)CC(=O)Nc1ccc([O-])c(Cl)c1 ZINC000097060362 174683463 /nfs/dbraw/zinc/68/34/63/174683463.db2.gz LZTJSXVLHAHOQC-ZETCQYMHSA-N -1 1 243.690 2.409 50 0 BEAAMM COc1cc(OC)c(C(C)=O)c([O-])c1Cl ZINC000002519653 175007177 /nfs/dbraw/zinc/00/71/77/175007177.db2.gz JXKHLCYYMOQYED-UHFFFAOYSA-N -1 1 230.647 2.265 50 0 BEAAMM COc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000001452319 175315726 /nfs/dbraw/zinc/31/57/26/175315726.db2.gz LJEQHDQLEYCLSC-TWGQIWQCSA-N -1 1 235.264 2.019 50 0 BEAAMM O=c1cnn(C2CCCCC2)c([O-])c1Cl ZINC000006557271 323235418 /nfs/dbraw/zinc/23/54/18/323235418.db2.gz OMXVBEZHRMXROB-UHFFFAOYSA-N -1 1 228.679 2.108 50 0 BEAAMM O=c1c(Cl)c([O-])cnn1C1CCCCC1 ZINC000006557271 323235422 /nfs/dbraw/zinc/23/54/22/323235422.db2.gz OMXVBEZHRMXROB-UHFFFAOYSA-N -1 1 228.679 2.108 50 0 BEAAMM CCC(=O)C1=C([O-])CC(c2ccccc2)CC1=O ZINC000102785164 632756546 /nfs/dbraw/zinc/75/65/46/632756546.db2.gz QRVCPVXKWBURJR-UHFFFAOYSA-N -1 1 244.290 2.298 50 0 BEAAMM C[C@H](NC(=O)c1cncc([O-])c1)C1=CCCCC1 ZINC000828930858 968819161 /nfs/dbraw/zinc/81/91/61/968819161.db2.gz YEIOQZQYTVGEFC-JTQLQIEISA-N -1 1 246.310 2.406 50 0 BEAAMM Cc1cc([O-])c2c(C)c(C)c(=O)oc2c1 ZINC000005612108 178196651 /nfs/dbraw/zinc/19/66/51/178196651.db2.gz HMTPJAGDJGBKEB-UHFFFAOYSA-N -1 1 204.225 2.424 50 0 BEAAMM O=c1oc2cc([O-])ccc2c2c1CCCC2 ZINC000000123014 342675758 /nfs/dbraw/zinc/67/57/58/342675758.db2.gz OCRPPMHVRQIWOS-UHFFFAOYSA-N -1 1 216.236 2.377 50 0 biogenic BEAAMM Cn1ccnc1SCC(=O)c1ccc([O-])cc1 ZINC000000503881 342689188 /nfs/dbraw/zinc/68/91/88/342689188.db2.gz HHWWUFXETNRHKI-UHFFFAOYSA-N -1 1 248.307 2.101 50 0 BEAAMM O=C(c1ccccc1[O-])c1ccccc1O ZINC000000404363 342686668 /nfs/dbraw/zinc/68/66/68/342686668.db2.gz YIYBRXKMQFDHSM-UHFFFAOYSA-N -1 1 214.220 2.329 50 0 in-vitro BEAAMM NCc1oc(-c2ccccc2)cc1C(=O)[O-] ZINC000000056361 342671938 /nfs/dbraw/zinc/67/19/38/342671938.db2.gz WSCPCRGXYRNSAW-UHFFFAOYSA-N -1 1 217.224 2.104 50 0 BEAAMM Cc1cc(=O)[n-]c(Nc2cccc(C)c2C)n1 ZINC000001280913 342698969 /nfs/dbraw/zinc/69/89/69/342698969.db2.gz PHKZVTQBULWMBB-UHFFFAOYSA-N -1 1 229.283 2.439 50 0 BEAAMM CCS[C@H](C)CC1CC(=O)C=C([O-])C1 ZINC000004638223 342749749 /nfs/dbraw/zinc/74/97/49/342749749.db2.gz LOCUWOGARRGULQ-MRVPVSSYSA-N -1 1 214.330 2.456 50 0 BEAAMM Cc1cc2nc(CCC(=O)[O-])[nH]c2c(C)c1 ZINC000006677818 342780888 /nfs/dbraw/zinc/78/08/88/342780888.db2.gz GWBPWCASJGEFLO-UHFFFAOYSA-N -1 1 218.256 2.197 50 0 BEAAMM O=C([O-])c1cc(Br)cc2[nH]ncc21 ZINC000014984778 342890162 /nfs/dbraw/zinc/89/01/62/342890162.db2.gz YYONCBWTWPVWRT-UHFFFAOYSA-N -1 1 241.044 2.024 50 0 BEAAMM O=C([O-])c1c[nH]c2nccc(Br)c12 ZINC000016678073 342914154 /nfs/dbraw/zinc/91/41/54/342914154.db2.gz CGEPFCDRFZLRGQ-UHFFFAOYSA-N -1 1 241.044 2.024 50 0 BEAAMM O=c1[n-]c(=S)[nH]cc1-c1ccccc1 ZINC000017111111 342920860 /nfs/dbraw/zinc/92/08/60/342920860.db2.gz KKWYFXCDFFPFIF-UHFFFAOYSA-N -1 1 204.254 2.099 50 0 BEAAMM Cn1c(Cc2cccs2)n[n-]c1=S ZINC000018180587 342933498 /nfs/dbraw/zinc/93/34/98/342933498.db2.gz YETVNCCVPUJBQA-UHFFFAOYSA-N -1 1 211.315 2.130 50 0 BEAAMM CC(C)(C)[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000012381501 346897047 /nfs/dbraw/zinc/89/70/47/346897047.db2.gz MECYWUJBBJYYAM-UHFFFAOYSA-N -1 1 249.282 2.042 50 0 BEAAMM Cc1ccc2nc(=O)n3nc(C4CC4)[n-]c3c2c1 ZINC000036378538 343317086 /nfs/dbraw/zinc/31/70/86/343317086.db2.gz DHXMWASJGSWNRP-UHFFFAOYSA-N -1 1 240.266 2.169 50 0 BEAAMM O=c1[n-]nc(Cc2ccc(Cl)cc2)o1 ZINC000063110918 187274006 /nfs/dbraw/zinc/27/40/06/187274006.db2.gz NXINMZRUERWNOM-UHFFFAOYSA-N -1 1 210.620 2.019 50 0 BEAAMM CC(=O)c1ccc(Br)c([O-])c1 ZINC000070451301 187274905 /nfs/dbraw/zinc/27/49/05/187274905.db2.gz DLSQLGHKHPBHQB-UHFFFAOYSA-N -1 1 215.046 2.357 50 0 BEAAMM CCc1cc(=O)[n-]c(Nc2ccc(C)cc2)n1 ZINC000011903433 345061286 /nfs/dbraw/zinc/06/12/86/345061286.db2.gz FITAYIRWVOCEJS-UHFFFAOYSA-N -1 1 229.283 2.384 50 0 BEAAMM O=C1[N-]C(=O)C(=Cc2ccccc2)S1 ZINC000001042221 187301889 /nfs/dbraw/zinc/30/18/89/187301889.db2.gz SGIZECXZFLAGBW-SOFGYWHQSA-N -1 1 205.238 2.011 50 0 BEAAMM O=C([O-])c1cccc2nc(C(F)F)[nH]c21 ZINC000062137032 346206034 /nfs/dbraw/zinc/20/60/34/346206034.db2.gz BXTKIICKSORLEJ-UHFFFAOYSA-N -1 1 212.155 2.199 50 0 BEAAMM CCc1cc(=O)[n-]c(SCCC(C)C)n1 ZINC000005154895 349257271 /nfs/dbraw/zinc/25/72/71/349257271.db2.gz PRAOSGQFKYTIGR-UHFFFAOYSA-N -1 1 226.345 2.471 50 0 BEAAMM Cc1ccc2nc(CSCC(=O)[O-])[nH]c2c1 ZINC000022215990 350088628 /nfs/dbraw/zinc/08/86/28/350088628.db2.gz JWLGCCDSCZCTKI-UHFFFAOYSA-N -1 1 236.296 2.189 50 0 BEAAMM CC(C)(C)c1cc2[n-]cnc(=O)c2s1 ZINC000000116336 188272384 /nfs/dbraw/zinc/27/23/84/188272384.db2.gz AMEMLELAMQEAIA-UHFFFAOYSA-N -1 1 208.286 2.282 50 0 BEAAMM CC(=O)Nc1cccc(-c2n[n-]c(=S)n2C)c1 ZINC000000462525 188273319 /nfs/dbraw/zinc/27/33/19/188273319.db2.gz SOKODAALZCYANU-UHFFFAOYSA-N -1 1 248.311 2.103 50 0 BEAAMM C=C[Si](C)(CC[P@H](=O)[O-])c1ccccc1 ZINC000195812105 188352822 /nfs/dbraw/zinc/35/28/22/188352822.db2.gz ZLLPQXMPXVKYLV-UHFFFAOYSA-N -1 1 240.315 2.164 50 0 BEAAMM O=C([O-])c1ccc([N-][NH+]=C2CCCCCN2)cc1 ZINC000006251311 357225071 /nfs/dbraw/zinc/22/50/71/357225071.db2.gz SRYNTBQVGKHVQL-UHFFFAOYSA-N -1 1 247.298 2.274 50 0 BEAAMM CC(C)(C)c1cccc(Oc2nnn[n-]2)c1 ZINC000008577878 372771674 /nfs/dbraw/zinc/77/16/74/372771674.db2.gz YHTOHELNPXFSHO-UHFFFAOYSA-N -1 1 218.260 2.290 50 0 BEAAMM CC(C)(C)c1cccc(Oc2nn[n-]n2)c1 ZINC000008577878 372771676 /nfs/dbraw/zinc/77/16/76/372771676.db2.gz YHTOHELNPXFSHO-UHFFFAOYSA-N -1 1 218.260 2.290 50 0 BEAAMM O=C(COc1ccccc1)c1ccc([O-])cc1O ZINC000000041293 182002455 /nfs/dbraw/zinc/00/24/55/182002455.db2.gz TZMXCFNRWDJQJM-UHFFFAOYSA-N -1 1 244.246 2.360 50 0 BEAAMM OCCCCn1c(=S)[n-]nc1-c1ccccc1 ZINC000010312533 374289314 /nfs/dbraw/zinc/28/93/14/374289314.db2.gz CTEQVZVHHMLZKR-UHFFFAOYSA-N -1 1 249.339 2.380 50 0 BEAAMM [O-]c1cc(Br)c(F)cc1F ZINC000033975480 183257509 /nfs/dbraw/zinc/25/75/09/183257509.db2.gz ZLUWZDGMZGVBGM-UHFFFAOYSA-N -1 1 208.989 2.433 50 0 BEAAMM O=[P@]([O-])(O)/C=C(\Cl)c1ccccc1 ZINC000002900805 383994015 /nfs/dbraw/zinc/99/40/15/383994015.db2.gz QOGZXULVVUEDSG-VURMDHGXSA-N -1 1 218.576 2.402 50 0 BEAAMM CC(C)Cc1nc2cccc(C(=O)[O-])c2[nH]1 ZINC000062136925 385160451 /nfs/dbraw/zinc/16/04/51/385160451.db2.gz VXDNPRNPYKOCOX-UHFFFAOYSA-N -1 1 218.256 2.460 50 0 BEAAMM CCO[N-]C(=O)[C@@H](CC)c1ccccc1 ZINC000044896883 386282594 /nfs/dbraw/zinc/28/25/94/386282594.db2.gz UBHPYGXIWXDHOK-NSHDSACASA-N -1 1 207.273 2.248 50 0 BEAAMM O=C(Nc1ccccc1)c1cncc([O-])c1 ZINC000082320617 388027279 /nfs/dbraw/zinc/02/72/79/388027279.db2.gz VREKDCJXJGFPKE-UHFFFAOYSA-N -1 1 214.224 2.040 50 0 BEAAMM O=C([N-]c1nnc(-c2ccco2)o1)c1ccco1 ZINC000004107269 388391366 /nfs/dbraw/zinc/39/13/66/388391366.db2.gz OCJGMHLLDIPCMP-UHFFFAOYSA-N -1 1 245.194 2.175 50 0 BEAAMM CCC(=O)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000264270 168253550 /nfs/dbraw/zinc/25/35/50/168253550.db2.gz YTEBADYGXJZKDM-UHFFFAOYSA-N -1 1 232.235 2.400 50 0 biogenic BEAAMM COc1ccc(Nc2nc(C)c(C)c(=O)[n-]2)cc1 ZINC000057330759 175156480 /nfs/dbraw/zinc/15/64/80/175156480.db2.gz GWUSBVFDZXTITC-UHFFFAOYSA-N -1 1 245.282 2.139 50 0 BEAAMM C[C@@H](NC(=O)c1cncc([O-])c1)C1=CCCCC1 ZINC000828930860 968819085 /nfs/dbraw/zinc/81/90/85/968819085.db2.gz YEIOQZQYTVGEFC-SNVBAGLBSA-N -1 1 246.310 2.406 50 0 BEAAMM Cc1cc(NC(=O)c2ccccc2[O-])nc(C)n1 ZINC000000381993 178150924 /nfs/dbraw/zinc/15/09/24/178150924.db2.gz CZKYTNHOHJZWIE-UHFFFAOYSA-N -1 1 243.266 2.051 50 0 BEAAMM Cc1cc([O-])c2c(=O)n(-c3ccccc3)nc-2[nH]1 ZINC000100166310 178196932 /nfs/dbraw/zinc/19/69/32/178196932.db2.gz VWGDCQHLEMVONU-UHFFFAOYSA-N -1 1 241.250 2.140 50 0 BEAAMM Cc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000012409475 178355880 /nfs/dbraw/zinc/35/58/80/178355880.db2.gz VUXDSWRSGDQYRJ-TWGQIWQCSA-N -1 1 219.265 2.319 50 0 BEAAMM Cc1ccc2c(c1)C([O-])=C[C@@](O)(C(F)(F)F)O2 ZINC000000185411 342679377 /nfs/dbraw/zinc/67/93/77/342679377.db2.gz ZQFJSMRUMUXVGK-JTQLQIEISA-N -1 1 246.184 2.211 50 0 BEAAMM Nc1ccccc1S(=O)(=O)[N-]c1ccccc1 ZINC000000235332 342680989 /nfs/dbraw/zinc/68/09/89/342680989.db2.gz GXUICVITVOSIEW-UHFFFAOYSA-N -1 1 248.307 2.070 50 0 BEAAMM CCCc1cc(=O)oc2cc(O)cc([O-])c12 ZINC000000040645 342671099 /nfs/dbraw/zinc/67/10/99/342671099.db2.gz HDPADVKOPBBPJW-UHFFFAOYSA-N -1 1 220.224 2.157 50 0 biogenic BEAAMM COc1ccc(Cc2n[n-]c(=S)n2C)cc1 ZINC000005521258 342765572 /nfs/dbraw/zinc/76/55/72/342765572.db2.gz VPQOSXJAFUFENW-UHFFFAOYSA-N -1 1 235.312 2.077 50 0 BEAAMM CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000012408923 342851707 /nfs/dbraw/zinc/85/17/07/342851707.db2.gz GIRVZKMQGSXZKT-YFHOEESVSA-N -1 1 249.291 2.409 50 0 BEAAMM CC(C)(C)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000015446032 342896688 /nfs/dbraw/zinc/89/66/88/342896688.db2.gz IAZVVJBYFVNPJJ-UHFFFAOYSA-N -1 1 229.283 2.129 50 0 BEAAMM Cc1ccc(Nc2nc(C)cc(=O)[n-]2)cc1 ZINC000015776996 342900900 /nfs/dbraw/zinc/90/09/00/342900900.db2.gz AZFSEQTWUFMLBM-UHFFFAOYSA-N -1 1 215.256 2.130 50 0 BEAAMM Cc1cc(C)n(-c2nc3ccccc3c(=O)[n-]2)n1 ZINC000016994313 342918720 /nfs/dbraw/zinc/91/87/20/342918720.db2.gz BPUGGJBTONTZGE-UHFFFAOYSA-N -1 1 240.266 2.138 50 0 BEAAMM CCCc1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000017879288 342929469 /nfs/dbraw/zinc/92/94/69/342929469.db2.gz GXZBXLDMOKEOKM-UHFFFAOYSA-N -1 1 229.283 2.466 50 0 BEAAMM Clc1ccc(SCc2nn[n-]n2)cc1 ZINC000019880415 342960633 /nfs/dbraw/zinc/96/06/33/342960633.db2.gz CHUZWYSHNLSTHB-UHFFFAOYSA-N -1 1 226.692 2.145 50 0 BEAAMM CCSc1c(=O)cnn(-c2ccccc2)c1[O-] ZINC000005686547 343051637 /nfs/dbraw/zinc/05/16/37/343051637.db2.gz UYIGDOOZRPUBSA-UHFFFAOYSA-N -1 1 248.307 2.050 50 0 BEAAMM O=C([O-])c1c[nH]c2cc(Cl)c(F)cc2c1=O ZINC000039289378 343124030 /nfs/dbraw/zinc/12/40/30/343124030.db2.gz FXPLBBILFCVNAA-UHFFFAOYSA-N -1 1 241.605 2.019 50 0 BEAAMM O=C(O)c1c[n-]c2cc(Cl)c(F)cc2c1=O ZINC000039289378 343124031 /nfs/dbraw/zinc/12/40/31/343124031.db2.gz FXPLBBILFCVNAA-UHFFFAOYSA-N -1 1 241.605 2.019 50 0 BEAAMM CCc1nc(-c2ccc([O-])c(C(N)=O)c2)cs1 ZINC000030448293 343173599 /nfs/dbraw/zinc/17/35/99/343173599.db2.gz CCZJRAGILKYPQL-UHFFFAOYSA-N -1 1 248.307 2.177 50 0 BEAAMM C[C@@H](Cc1ccccc1)[N-]C(=O)C(F)(F)F ZINC000032175829 343230513 /nfs/dbraw/zinc/23/05/13/343230513.db2.gz DMOCTORDHSLHLA-QMMMGPOBSA-N -1 1 231.217 2.296 50 0 in-vitro BEAAMM CCCc1c(N)c(C(C)=O)cc(C(C)=O)c1[O-] ZINC000000157857 344577391 /nfs/dbraw/zinc/57/73/91/344577391.db2.gz KAOVWCZQHGBCJL-UHFFFAOYSA-N -1 1 235.283 2.332 50 0 BEAAMM Cc1cccc(NC(=O)[N-]C(=O)C(F)(F)F)c1 ZINC000000107991 179133876 /nfs/dbraw/zinc/13/38/76/179133876.db2.gz NAHDUSPKENAEAE-UHFFFAOYSA-N -1 1 246.188 2.205 50 0 BEAAMM Cc1cccc(NC([O-])=NC(=O)C(F)(F)F)c1 ZINC000000107991 179133877 /nfs/dbraw/zinc/13/38/77/179133877.db2.gz NAHDUSPKENAEAE-UHFFFAOYSA-N -1 1 246.188 2.205 50 0 BEAAMM Cc1nc(SCCCF)[n-]c(=O)c1C ZINC000195551574 347641837 /nfs/dbraw/zinc/64/18/37/347641837.db2.gz HPQJEFMBRWSNEI-UHFFFAOYSA-N -1 1 216.281 2.251 50 0 BEAAMM Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000003885155 352385618 /nfs/dbraw/zinc/38/56/18/352385618.db2.gz ZOZBHANUXDXBIN-UHFFFAOYSA-N -1 1 242.200 2.493 50 0 BEAAMM CCC(=O)Nc1ccc([O-])c(-c2nc(C)no2)c1 ZINC000097114108 188148463 /nfs/dbraw/zinc/14/84/63/188148463.db2.gz IFZPBCDSYMDXJT-UHFFFAOYSA-N -1 1 247.254 2.099 50 0 BEAAMM CC[C@H]1CCN1C(=O)c1ccc([O-])cc1F ZINC000293910296 188213181 /nfs/dbraw/zinc/21/31/81/188213181.db2.gz GILKYXHHLNJKKX-QMMMGPOBSA-N -1 1 223.247 2.156 50 0 BEAAMM Cn1c(CNc2ccc(F)cc2)n[n-]c1=S ZINC000006557173 360088004 /nfs/dbraw/zinc/08/80/04/360088004.db2.gz ZUAYRGZKSZWRLK-UHFFFAOYSA-N -1 1 238.291 2.229 50 0 BEAAMM Cc1cc(=O)[n-]c(NN=C2CCCC[C@H]2C)n1 ZINC000017352424 368371776 /nfs/dbraw/zinc/37/17/76/368371776.db2.gz ARUSYOXABALNOD-MRVPVSSYSA-N -1 1 234.303 2.056 50 0 BEAAMM O=C(NC1CC1)c1cc2ccccc2cc1[O-] ZINC000017122103 182099437 /nfs/dbraw/zinc/09/94/37/182099437.db2.gz KCFQWQHALOCDCV-UHFFFAOYSA-N -1 1 227.263 2.438 50 0 BEAAMM O=C([N-]C1CCCCCC1)C(F)(F)F ZINC000004699550 182113817 /nfs/dbraw/zinc/11/38/17/182113817.db2.gz TUHBKESOIAKHHR-UHFFFAOYSA-N -1 1 209.211 2.388 50 0 BEAAMM O=C([N-]Cc1ccccc1)C(F)(Cl)Cl ZINC000003167892 182255825 /nfs/dbraw/zinc/25/58/25/182255825.db2.gz ONRPFPGNDBYGEM-UHFFFAOYSA-N -1 1 236.073 2.404 50 0 BEAAMM O=C(Nc1ccc(O)cc1)c1ccccc1[O-] ZINC000000001856 182360774 /nfs/dbraw/zinc/36/07/74/182360774.db2.gz LGCMKPRGGJRYGM-UHFFFAOYSA-N -1 1 229.235 2.350 50 0 in-man BEAAMM O=c1ccnc(-c2ccccc2Cl)[n-]1 ZINC000036882118 183005410 /nfs/dbraw/zinc/00/54/10/183005410.db2.gz SCXPWJXIJGHBSP-UHFFFAOYSA-N -1 1 206.632 2.090 50 0 BEAAMM S=c1[n-]nc(C2CC2)n1Cc1ccco1 ZINC000012484591 183314432 /nfs/dbraw/zinc/31/44/32/183314432.db2.gz YXIWUVAHHVRXPH-UHFFFAOYSA-N -1 1 221.285 2.459 50 0 BEAAMM S=c1[n-]ncn1CCc1cccs1 ZINC000012505079 183314973 /nfs/dbraw/zinc/31/49/73/183314973.db2.gz XIQUJXDLCFJLFS-UHFFFAOYSA-N -1 1 211.315 2.245 50 0 BEAAMM S=c1[n-]nc(N2CCCCC2)n1C1CC1 ZINC000012505168 183315462 /nfs/dbraw/zinc/31/54/62/183315462.db2.gz QFXLWDJVSRBGCI-UHFFFAOYSA-N -1 1 224.333 2.266 50 0 BEAAMM Cc1cc(C)c2c(c1)[nH]cc(C(=O)[O-])c2=O ZINC000003677355 384023104 /nfs/dbraw/zinc/02/31/04/384023104.db2.gz OSORQRJBQWVNLE-UHFFFAOYSA-N -1 1 217.224 2.255 50 0 BEAAMM Cc1cc(C)c2c(c1)[n-]cc(C(=O)O)c2=O ZINC000003677355 384023106 /nfs/dbraw/zinc/02/31/06/384023106.db2.gz OSORQRJBQWVNLE-UHFFFAOYSA-N -1 1 217.224 2.255 50 0 BEAAMM CCc1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1 ZINC000003677328 384023334 /nfs/dbraw/zinc/02/33/34/384023334.db2.gz RESVKOSPFKHQBK-UHFFFAOYSA-N -1 1 217.224 2.201 50 0 in-vivo BEAAMM Nn1c(CCC2CCCCC2)n[n-]c1=S ZINC000004200471 384044690 /nfs/dbraw/zinc/04/46/90/384044690.db2.gz NWSWDTUUCNXFBD-UHFFFAOYSA-N -1 1 226.349 2.167 50 0 BEAAMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CC1CC1 ZINC000008648050 384206946 /nfs/dbraw/zinc/20/69/46/384206946.db2.gz CPDTUQALHWJUAZ-UHFFFAOYSA-N -1 1 241.294 2.093 50 0 BEAAMM Cc1n[nH]c(-c2ccsc2)c1CC(=O)[O-] ZINC000072324058 384208617 /nfs/dbraw/zinc/20/86/17/384208617.db2.gz YYTFEYKCKRKAAV-UHFFFAOYSA-N -1 1 222.269 2.074 50 0 BEAAMM Cc1cccc(NC(=O)c2ccccc2[O-])n1 ZINC000008737826 384215538 /nfs/dbraw/zinc/21/55/38/384215538.db2.gz XRDUAVVDRJODBL-UHFFFAOYSA-N -1 1 228.251 2.348 50 0 BEAAMM O=C([O-])c1c(C(F)(F)F)n[nH]c1C(F)F ZINC000078870112 384471602 /nfs/dbraw/zinc/47/16/02/384471602.db2.gz OEISKAOFWXITBU-UHFFFAOYSA-N -1 1 230.092 2.064 50 0 BEAAMM CC[C@H]1CCN1C(=O)c1cc(F)ccc1[O-] ZINC000294034125 384783994 /nfs/dbraw/zinc/78/39/94/384783994.db2.gz ODPPSAQNVXUHAD-VIFPVBQESA-N -1 1 223.247 2.156 50 0 BEAAMM CCc1ccc(Nc2nc(C)cc(=O)[n-]2)cc1 ZINC000001280918 386237724 /nfs/dbraw/zinc/23/77/24/386237724.db2.gz IBPZGZOKLNSADC-UHFFFAOYSA-N -1 1 229.283 2.384 50 0 BEAAMM O=C1[N-]C(=O)C(=Cc2c[nH]c3ccccc23)S1 ZINC000017057339 388389999 /nfs/dbraw/zinc/38/99/99/388389999.db2.gz YRPCEGFPKMQCHL-BJMVGYQFSA-N -1 1 244.275 2.492 50 0 BEAAMM C[C@@H]1C[C@@H](C)CN(c2ccc(N)cc2C(=O)[O-])C1 ZINC000053224670 132363011 /nfs/dbraw/zinc/36/30/11/132363011.db2.gz PEPUMPQTKIHPMR-NXEZZACHSA-N -1 1 248.326 2.449 50 0 BEAAMM O=[P@@]([O-])(O)[C@H](O)c1ccc2ccccc2c1 ZINC000028755859 397990406 /nfs/dbraw/zinc/99/04/06/397990406.db2.gz AMJJLDJPDLKNJA-NSHDSACASA-N -1 1 238.179 2.008 50 0 in-vitro BEAAMM Cc1cc(=O)n(-c2cccc(Cl)c2)[n-]1 ZINC000100020760 168134688 /nfs/dbraw/zinc/13/46/88/168134688.db2.gz RIOMUJXIGYZENC-UHFFFAOYSA-N -1 1 208.648 2.453 50 0 BEAAMM COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000012410104 175048134 /nfs/dbraw/zinc/04/81/34/175048134.db2.gz VRUKGUBMRBLJJW-RMKNXTFCSA-N -1 1 235.264 2.019 50 0 BEAAMM CC(C)c1nc2cccc(C(=O)[O-])c2[nH]1 ZINC000062136960 487496160 /nfs/dbraw/zinc/49/61/60/487496160.db2.gz RKFFMBLKMOKZJA-UHFFFAOYSA-N -1 1 204.229 2.385 50 0 BEAAMM Cc1cc(F)cc2c(=O)c(C(=O)[O-])c[nH]c12 ZINC000035731169 178079738 /nfs/dbraw/zinc/07/97/38/178079738.db2.gz VFSSZLNICXHDGH-UHFFFAOYSA-N -1 1 221.187 2.086 50 0 BEAAMM Cc1ccc2c(c1)C([O-])=C[C@](O)(C(F)(F)F)O2 ZINC000000185415 342679506 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50 0 BEAAMM CCCc1cc(=O)n(-c2ccccc2C)[n-]1 ZINC000017832026 368984854 /nfs/dbraw/zinc/98/48/54/368984854.db2.gz JJKICBMJZMRXKX-UHFFFAOYSA-N -1 1 216.284 2.427 50 0 BEAAMM CSc1nc(Cc2ccccc2)cc(=O)[n-]1 ZINC000017836804 368985723 /nfs/dbraw/zinc/98/57/23/368985723.db2.gz FQRCZXHZAKAIFX-UHFFFAOYSA-N -1 1 232.308 2.083 50 0 BEAAMM Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000004362787 181748012 /nfs/dbraw/zinc/74/80/12/181748012.db2.gz SOZFVONLAQIHRF-UHFFFAOYSA-N -1 1 248.307 2.070 50 0 BEAAMM Nc1nccc(-c2cc(Cl)ccc2[O-])n1 ZINC000015022172 181800305 /nfs/dbraw/zinc/80/03/05/181800305.db2.gz DWDQNNFLFWSVJI-UHFFFAOYSA-N -1 1 221.647 2.085 50 0 BEAAMM O=c1ccnc(SCc2cccc(F)c2)[n-]1 ZINC000000984111 183005042 /nfs/dbraw/zinc/00/50/42/183005042.db2.gz FFZATPGRRFYYNG-UHFFFAOYSA-N -1 1 236.271 2.201 50 0 BEAAMM O=c1ccnc(SCCC(F)=C(F)F)[n-]1 ZINC000013597463 183005193 /nfs/dbraw/zinc/00/51/93/183005193.db2.gz IBWHQGGCJZFUKJ-UHFFFAOYSA-N -1 1 236.218 2.330 50 0 BEAAMM CC(=O)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000040588 383819326 /nfs/dbraw/zinc/81/93/26/383819326.db2.gz WZOMQVFUPMLOGT-UHFFFAOYSA-N -1 1 218.208 2.010 50 0 BEAAMM CC(=O)c1cc2c(C)cc(=O)oc2cc1[O-] ZINC000000264309 383846985 /nfs/dbraw/zinc/84/69/85/383846985.db2.gz AYAFDQIOLUUJHW-UHFFFAOYSA-N -1 1 218.208 2.010 50 0 biogenic BEAAMM COC(=O)c1nc2cc(Cl)ccc2[n-]1 ZINC000071602908 384170862 /nfs/dbraw/zinc/17/08/62/384170862.db2.gz ZABAOZMNFJQFJC-UHFFFAOYSA-N -1 1 210.620 2.003 50 0 BEAAMM COC(=O)c1nc2ccc(Cl)cc2[n-]1 ZINC000071602908 384170869 /nfs/dbraw/zinc/17/08/69/384170869.db2.gz ZABAOZMNFJQFJC-UHFFFAOYSA-N -1 1 210.620 2.003 50 0 BEAAMM CC(C)C[C@@H]1CCCN1C(=O)c1ncccc1[O-] ZINC000097102385 384360108 /nfs/dbraw/zinc/36/01/08/384360108.db2.gz PJVUGWLUVKDKQM-NSHDSACASA-N -1 1 248.326 2.438 50 0 BEAAMM CCc1ccc(CNn2cn[n-]c2=S)cc1 ZINC000017744255 384492688 /nfs/dbraw/zinc/49/26/88/384492688.db2.gz FYOFHBSZNKEIJJ-UHFFFAOYSA-N -1 1 234.328 2.247 50 0 BEAAMM O=C([O-])c1ccnc(-c2ccc(F)cc2O)c1 ZINC000065347485 385300728 /nfs/dbraw/zinc/30/07/28/385300728.db2.gz QRFYUJGNTRMAKM-UHFFFAOYSA-N -1 1 233.198 2.292 50 0 BEAAMM CCCCCS(=O)(=O)c1ccc([O-])cc1 ZINC000115927297 387475431 /nfs/dbraw/zinc/47/54/31/387475431.db2.gz AXHCQYWYHXCXMN-UHFFFAOYSA-N -1 1 228.313 2.356 50 0 BEAAMM CC[C@@H](C)n1c2c(c(=S)[n-]c1=O)CCC2 ZINC000008737544 388407191 /nfs/dbraw/zinc/40/71/91/388407191.db2.gz FUKVSCHATSDMHG-SSDOTTSWSA-N -1 1 224.329 2.366 50 0 BEAAMM CCN(CC)c1ccc(N=Nc2nn[n-]n2)cc1 ZINC000254384430 388732867 /nfs/dbraw/zinc/73/28/67/388732867.db2.gz VWDQYYXKKLHIBC-UHFFFAOYSA-N -1 1 245.290 2.461 50 0 BEAAMM C[C@@H]1C[C@H](C)CN(c2ccc(N)cc2C(=O)[O-])C1 ZINC000053224669 132363001 /nfs/dbraw/zinc/36/30/01/132363001.db2.gz PEPUMPQTKIHPMR-AOOOYVTPSA-N -1 1 248.326 2.449 50 0 BEAAMM CCc1c(C)[nH]n(-c2cccc(C(=O)[O-])c2)c1=O ZINC000103515943 410901234 /nfs/dbraw/zinc/90/12/34/410901234.db2.gz YFTUMRAQSVSEGP-NSHDSACASA-N -1 1 246.266 2.134 50 0 BEAAMM CC(C)Oc1ccc(Nc2nccc(=O)[n-]2)cc1 ZINC000011991427 167296861 /nfs/dbraw/zinc/29/68/61/167296861.db2.gz KWLKJWBSASLSDY-UHFFFAOYSA-N -1 1 245.282 2.301 50 0 BEAAMM COc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000012409153 175314964 /nfs/dbraw/zinc/31/49/64/175314964.db2.gz LJEQHDQLEYCLSC-RMKNXTFCSA-N -1 1 235.264 2.019 50 0 BEAAMM Nc1ccccc1NC(=O)c1ccccc1[O-] ZINC000000166719 342678771 /nfs/dbraw/zinc/67/87/71/342678771.db2.gz VARASSKKKPAGBF-UHFFFAOYSA-N -1 1 228.251 2.227 50 0 BEAAMM O=C1[N-]C(=O)C(=Cc2ccsc2)S1 ZINC000001204549 342698246 /nfs/dbraw/zinc/69/82/46/342698246.db2.gz YIBJLSACWOVLEB-ZZXKWVIFSA-N -1 1 211.267 2.072 50 0 BEAAMM CCCc1c(C)c2c([O-])cc(O)cc2oc1=O ZINC000005686263 342768502 /nfs/dbraw/zinc/76/85/02/342768502.db2.gz ULUBXAPSIALREU-UHFFFAOYSA-N -1 1 234.251 2.465 50 0 biogenic BEAAMM C=CN1CCCCC(=C([O-])c2ccncc2)C1=O ZINC000006658277 342780623 /nfs/dbraw/zinc/78/06/23/342780623.db2.gz OUXUWUZGOHBWLA-LBPRGKRZSA-N -1 1 244.294 2.037 50 0 BEAAMM O=c1[n-]c(Nc2ccccc2)nc2c1CCCC2 ZINC000009939344 342829987 /nfs/dbraw/zinc/82/99/87/342829987.db2.gz DULSKIZUOARNES-UHFFFAOYSA-N -1 1 241.294 2.392 50 0 BEAAMM O=c1[n-]n(-c2ccccc2)c2c1CCCC2 ZINC000016523963 342911955 /nfs/dbraw/zinc/91/19/55/342911955.db2.gz VSRKGGZDAWBRTF-UHFFFAOYSA-N -1 1 214.268 2.044 50 0 BEAAMM O=C1[N-]C(=O)[C@@H](c2ccccc2Cl)S1 ZINC000022341667 343272300 /nfs/dbraw/zinc/27/23/00/343272300.db2.gz PTLBFRAQLGBUHZ-SSDOTTSWSA-N -1 1 227.672 2.364 50 0 BEAAMM O=C(O)c1c[n-]c2c(F)c(Cl)ccc2c1=O ZINC000035731184 343302844 /nfs/dbraw/zinc/30/28/44/343302844.db2.gz KJOFIBYCYSWMEM-UHFFFAOYSA-N -1 1 241.605 2.431 50 0 BEAAMM O=C([O-])c1c[nH]c2c(F)c(Cl)ccc2c1=O ZINC000035731184 343302845 /nfs/dbraw/zinc/30/28/45/343302845.db2.gz KJOFIBYCYSWMEM-UHFFFAOYSA-N -1 1 241.605 2.431 50 0 BEAAMM O=C([O-])c1c(F)cc(O)c(F)c1Cl ZINC000036533763 188112076 /nfs/dbraw/zinc/11/20/76/188112076.db2.gz WNZHHCPIHPCXAW-UHFFFAOYSA-N -1 1 208.547 2.022 50 0 BEAAMM [O-]c1cc(I)ccc1F ZINC000064033585 188129477 /nfs/dbraw/zinc/12/94/77/188129477.db2.gz JDGBFLDXIZQLLT-UHFFFAOYSA-N -1 1 237.999 2.136 50 0 BEAAMM CC(=O)c1cccc(Br)c1[O-] ZINC000064033505 188129753 /nfs/dbraw/zinc/12/97/53/188129753.db2.gz XPYYOCANFXTCKX-UHFFFAOYSA-N -1 1 215.046 2.357 50 0 BEAAMM CC(C)Cc1nc2cc(N)cc(C(=O)[O-])c2n1C ZINC000084568357 188142886 /nfs/dbraw/zinc/14/28/86/188142886.db2.gz HYDIFHRHDIFDKG-UHFFFAOYSA-N -1 1 247.298 2.052 50 0 BEAAMM CC[C@H](c1ccc(C)cc1)C(C(=O)[O-])C(=O)O ZINC000075261199 356925668 /nfs/dbraw/zinc/92/56/68/356925668.db2.gz RHDRLTIYFIRMNS-SNVBAGLBSA-N -1 1 236.267 2.274 50 0 BEAAMM Cc1cc(=O)[n-]c(NN=C2CCCC[C@@H]2C)n1 ZINC000017352426 368371680 /nfs/dbraw/zinc/37/16/80/368371680.db2.gz ARUSYOXABALNOD-QMMMGPOBSA-N -1 1 234.303 2.056 50 0 BEAAMM O=c1ccc(Br)c(Cl)[n-]1 ZINC000065337517 183267583 /nfs/dbraw/zinc/26/75/83/183267583.db2.gz ZBUYQOPMGPFMJU-UHFFFAOYSA-N -1 1 208.442 2.203 50 0 BEAAMM O=c1cc(-c2ccc(Cl)cc2)nc2[n-]cnn21 ZINC000018240802 183255448 /nfs/dbraw/zinc/25/54/48/183255448.db2.gz QZXMHUAMDTUZSL-UHFFFAOYSA-N -1 1 246.657 2.150 50 0 BEAAMM S=c1nc2[nH]c3ccccc3c2n[n-]1 ZINC000018106957 183315341 /nfs/dbraw/zinc/31/53/41/183315341.db2.gz RPEJKVRRTJDBSN-UHFFFAOYSA-N -1 1 202.242 2.169 50 0 BEAAMM O=c1[nH][n-]c2c1C[C@@H](c1ccccc1)CC2 ZINC000068575905 183307548 /nfs/dbraw/zinc/30/75/48/183307548.db2.gz YICCKRIEQALKQJ-JTQLQIEISA-N -1 1 214.268 2.388 50 0 BEAAMM O=C([O-])CNCc1ccc(-c2ccc(F)cc2)o1 ZINC000035287214 383848917 /nfs/dbraw/zinc/84/89/17/383848917.db2.gz XUVZDTOYOJFORO-UHFFFAOYSA-N -1 1 249.241 2.260 50 0 BEAAMM Cn1nccc1-c1cc(F)cc(F)c1[O-] ZINC000001048855 383889593 /nfs/dbraw/zinc/88/95/93/383889593.db2.gz HIZSDAKVKRVNBV-UHFFFAOYSA-N -1 1 210.183 2.071 50 0 BEAAMM C[C@@H](NC(=O)c1ccc([O-])cc1F)C1CCC1 ZINC000165342871 384479880 /nfs/dbraw/zinc/47/98/80/384479880.db2.gz MLBFIBXTIFSWCP-MRVPVSSYSA-N -1 1 237.274 2.450 50 0 BEAAMM Cc1cnn(-c2cc([O-])c(F)c(F)c2)c1 ZINC000065395302 385303304 /nfs/dbraw/zinc/30/33/04/385303304.db2.gz BBRFSWONBZLTDE-UHFFFAOYSA-N -1 1 210.183 2.165 50 0 BEAAMM CCCC(=O)Nc1ccc([O-])c(F)c1F ZINC000335020900 385980776 /nfs/dbraw/zinc/98/07/76/385980776.db2.gz KKIVSHVZKLARSK-UHFFFAOYSA-N -1 1 215.199 2.409 50 0 BEAAMM Cc1ccc2c(c1)C[N@H+](CCC(=O)[O-])C[C@H](C)O2 ZINC000299776972 386489615 /nfs/dbraw/zinc/48/96/15/386489615.db2.gz MUCIHCPGYCPOHV-NSHDSACASA-N -1 1 249.310 2.053 50 0 BEAAMM COC(=O)c1c[n-]c(S[C@@H]2C=CCCC2)n1 ZINC000170618014 388257916 /nfs/dbraw/zinc/25/79/16/388257916.db2.gz YNKZSSOVIGPJTR-MRVPVSSYSA-N -1 1 238.312 2.397 50 0 BEAAMM COC(=O)c1c[n-]c(S[C@H]2C=CCCC2)n1 ZINC000170618013 388258024 /nfs/dbraw/zinc/25/80/24/388258024.db2.gz YNKZSSOVIGPJTR-QMMMGPOBSA-N -1 1 238.312 2.397 50 0 BEAAMM O=C1[N-]C(=O)C(=Cc2c[nH]c3ccccc23)S1 ZINC000001476279 388585959 /nfs/dbraw/zinc/58/59/59/388585959.db2.gz YRPCEGFPKMQCHL-YHYXMXQVSA-N -1 1 244.275 2.492 50 0 BEAAMM CCc1cc(C(C)=O)cc(C(C)=O)c1[O-] ZINC000096345716 388815857 /nfs/dbraw/zinc/81/58/57/388815857.db2.gz VSVSDWGVINQGKX-UHFFFAOYSA-N -1 1 206.241 2.360 50 0 BEAAMM CC[C@@H]1CCN1C(=O)c1ccc([O-])cc1F ZINC000293910294 171020994 /nfs/dbraw/zinc/02/09/94/171020994.db2.gz GILKYXHHLNJKKX-MRVPVSSYSA-N -1 1 223.247 2.156 50 0 BEAAMM CC[C@@H]1CCN1C(=O)c1cc(F)ccc1[O-] ZINC000294034123 171021448 /nfs/dbraw/zinc/02/14/48/171021448.db2.gz ODPPSAQNVXUHAD-SECBINFHSA-N -1 1 223.247 2.156 50 0 BEAAMM CCn1c(=S)[n-]nc1-c1ccc2c(c1)OCO2 ZINC000006520008 172130478 /nfs/dbraw/zinc/13/04/78/172130478.db2.gz KZMHWIQZJUXNDA-UHFFFAOYSA-N -1 1 249.295 2.356 50 0 BEAAMM CCn1nccc1C=C1SC(=S)[N-]C1=O ZINC000002797888 172258462 /nfs/dbraw/zinc/25/84/62/172258462.db2.gz DOXVWWZLKZDRFE-FNORWQNLSA-N -1 1 239.325 2.232 50 0 BEAAMM CN(C)C(=O)c1cc2ccccc2cc1[O-] ZINC000000835771 172388365 /nfs/dbraw/zinc/38/83/65/172388365.db2.gz ATDRZFNPPHNGJX-UHFFFAOYSA-N -1 1 215.252 2.247 50 0 BEAAMM COc1ccc(C(=O)Nc2ccccn2)c([O-])c1 ZINC000019837365 175063494 /nfs/dbraw/zinc/06/34/94/175063494.db2.gz WBXYPKPDECPPPA-UHFFFAOYSA-N -1 1 244.250 2.048 50 0 BEAAMM CCCC[N-]C(=O)C(F)(F)C(F)(F)F ZINC000002831429 958883624 /nfs/dbraw/zinc/88/36/24/958883624.db2.gz WWYNROMKWUPSCK-UHFFFAOYSA-N -1 1 219.153 2.100 50 0 BEAAMM Cc1ccc([N-]c2nnns2)cc1C ZINC000000573494 342690504 /nfs/dbraw/zinc/69/05/04/342690504.db2.gz BKWVMZQRTBPOBK-UHFFFAOYSA-N -1 1 206.274 2.294 50 0 BEAAMM CCS[C@@H](C)CC1CC(=O)C=C([O-])C1 ZINC000004638222 342749657 /nfs/dbraw/zinc/74/96/57/342749657.db2.gz LOCUWOGARRGULQ-QMMMGPOBSA-N -1 1 214.330 2.456 50 0 BEAAMM Cn1c(-c2ccccc2F)n[n-]c1=S ZINC000003281604 342732113 /nfs/dbraw/zinc/73/21/13/342732113.db2.gz PDGQVFAAASGIDE-UHFFFAOYSA-N -1 1 209.249 2.284 50 0 BEAAMM Cc1cc(C)cc(Nc2nc(C)cc(=O)[n-]2)c1 ZINC000005625881 342767545 /nfs/dbraw/zinc/76/75/45/342767545.db2.gz XYBMQHQSHBIYKX-UHFFFAOYSA-N -1 1 229.283 2.439 50 0 BEAAMM O=C([O-])c1ccc(CNCc2ccccc2)o1 ZINC000008729681 342803746 /nfs/dbraw/zinc/80/37/46/342803746.db2.gz JHHFBPXBCCFQCI-UHFFFAOYSA-N -1 1 231.251 2.268 50 0 BEAAMM CSc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000013520769 342867198 /nfs/dbraw/zinc/86/71/98/342867198.db2.gz OENAVOGIKPEVCP-UHFFFAOYSA-N -1 1 246.335 2.391 50 0 BEAAMM CSc1nc([O-])cc(=O)n1C1CCCCC1 ZINC000013957237 342875099 /nfs/dbraw/zinc/87/50/99/342875099.db2.gz NHRMYGPYHUXFQK-UHFFFAOYSA-N -1 1 240.328 2.176 50 0 BEAAMM O=c1[n-]c(=S)[nH]cc1OCc1ccccc1 ZINC000018085982 342931370 /nfs/dbraw/zinc/93/13/70/342931370.db2.gz XYJYTCCZTNWCRR-UHFFFAOYSA-N -1 1 234.280 2.011 50 0 in-vitro BEAAMM Cc1n[nH]c(-c2ccccc2)c1CC(=O)[O-] ZINC000019737438 342955804 /nfs/dbraw/zinc/95/58/04/342955804.db2.gz BFBKFHZHKVPERM-UHFFFAOYSA-N -1 1 216.240 2.012 50 0 BEAAMM Nc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000022145186 343042422 /nfs/dbraw/zinc/04/24/22/343042422.db2.gz RUYQFOIEMVGGQT-UHFFFAOYSA-N -1 1 248.307 2.070 50 0 in-vivo BEAAMM S=c1[n-]nc2c3ccccc3ccn12 ZINC000040545743 343406469 /nfs/dbraw/zinc/40/64/69/343406469.db2.gz LNKYYXCFTQLDLJ-UHFFFAOYSA-N -1 1 201.254 2.171 50 0 BEAAMM CNc1ccccc1C(C)(C)c1cc(=O)[nH][n-]1 ZINC000005497264 537819702 /nfs/dbraw/zinc/81/97/02/537819702.db2.gz GICHWNNBGDDDFC-UHFFFAOYSA-N -1 1 231.299 2.483 50 0 BEAAMM COc1cc(=O)[n-]c(SCc2ccccc2)n1 ZINC000000307160 346411701 /nfs/dbraw/zinc/41/17/01/346411701.db2.gz GWQDHWOTOAQYRM-UHFFFAOYSA-N -1 1 248.307 2.071 50 0 BEAAMM Cc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000012408932 179244789 /nfs/dbraw/zinc/24/47/89/179244789.db2.gz PWNAVEGPVDNSIM-TWGQIWQCSA-N -1 1 219.265 2.319 50 0 BEAAMM Cc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000003029884 179244869 /nfs/dbraw/zinc/24/48/69/179244869.db2.gz PWNAVEGPVDNSIM-RMKNXTFCSA-N -1 1 219.265 2.319 50 0 BEAAMM CCCCCC[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000005712104 168680395 /nfs/dbraw/zinc/68/03/95/168680395.db2.gz HKDGCSSFNOHHPI-IUCAKERBSA-N -1 1 217.334 2.073 50 0 BEAAMM O=c1cc(C(F)F)c2ccc([O-])cc2o1 ZINC000584883697 541306880 /nfs/dbraw/zinc/30/68/80/541306880.db2.gz AAVTWUTXGVPZRD-UHFFFAOYSA-N -1 1 212.151 2.436 50 0 BEAAMM COc1cc(Br)cc([O-])c1F ZINC000215838369 368401082 /nfs/dbraw/zinc/40/10/82/368401082.db2.gz QQVQZTMYLZONSY-UHFFFAOYSA-N -1 1 221.025 2.302 50 0 BEAAMM CCCCSc1nc2c(c(=O)[n-]1)CCC2 ZINC000008578712 372772308 /nfs/dbraw/zinc/77/23/08/372772308.db2.gz SDQFKDFGDPUANU-UHFFFAOYSA-N -1 1 224.329 2.151 50 0 BEAAMM O=C(Cc1ccncc1)c1ccc([O-])cc1 ZINC000043830536 182055015 /nfs/dbraw/zinc/05/50/15/182055015.db2.gz IGHCECFXVHADNM-UHFFFAOYSA-N -1 1 213.236 2.213 50 0 BEAAMM O=C(Nc1nccs1)c1ccccc1[O-] ZINC000000315601 182401806 /nfs/dbraw/zinc/40/18/06/182401806.db2.gz WTKFNNVZPKSJBB-UHFFFAOYSA-N -1 1 220.253 2.101 50 0 BEAAMM O=C([O-])c1ccc(CNCc2ccccn2)cc1 ZINC000004413487 182566566 /nfs/dbraw/zinc/56/65/66/182566566.db2.gz DWADGKIOACDCEK-UHFFFAOYSA-N -1 1 242.278 2.070 50 0 BEAAMM O=Cc1c(F)c([O-])ccc1Br ZINC000075926719 182858330 /nfs/dbraw/zinc/85/83/30/182858330.db2.gz JUIVOTYNMBEYFK-UHFFFAOYSA-N -1 1 219.009 2.106 50 0 BEAAMM [O-]c1c(Br)cc(Cl)cc1CO ZINC000008727701 183161501 /nfs/dbraw/zinc/16/15/01/183161501.db2.gz RVRSNICKUNKOQP-UHFFFAOYSA-N -1 1 237.480 2.300 50 0 BEAAMM O=c1c(Br)n[n-]c2ccccc12 ZINC000075772379 183253114 /nfs/dbraw/zinc/25/31/14/183253114.db2.gz TZRVSTXNTMEAGB-UHFFFAOYSA-N -1 1 225.045 2.098 50 0 BEAAMM O=c1[n-]nc(C=Cc2ccc(F)cc2)o1 ZINC000033475705 183309012 /nfs/dbraw/zinc/30/90/12/183309012.db2.gz RBFMGYABONJBID-UTCJRWHESA-N -1 1 206.176 2.085 50 0 BEAAMM COC(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000000610980 383878330 /nfs/dbraw/zinc/87/83/30/383878330.db2.gz WFPHSUSTKMYQDI-UHFFFAOYSA-N -1 1 221.039 2.486 50 0 BEAAMM C=CN1CCCCC(=C([O-])c2cccnc2)C1=O ZINC000006658281 384160792 /nfs/dbraw/zinc/16/07/92/384160792.db2.gz VEXBMZNDUMZNBA-LBPRGKRZSA-N -1 1 244.294 2.037 50 0 BEAAMM CCc1c([O-])c2ccccc2n(CC)c1=O ZINC000100294419 384631889 /nfs/dbraw/zinc/63/18/89/384631889.db2.gz CCOQWQKTSCZAPD-UHFFFAOYSA-N -1 1 217.268 2.289 50 0 BEAAMM CC(C)(C)OC(=O)c1ccc([O-])c(C=O)c1 ZINC000095626832 385871699 /nfs/dbraw/zinc/87/16/99/385871699.db2.gz LBSSNJFKFJEHIA-UHFFFAOYSA-N -1 1 222.240 2.160 50 0 BEAAMM CCc1ccc2nc(-c3ccc[nH]3)[n-]c(=O)c2c1 ZINC000225525857 386200381 /nfs/dbraw/zinc/20/03/81/386200381.db2.gz QZMPBVBHZNMOLW-UHFFFAOYSA-N -1 1 239.278 2.481 50 0 BEAAMM Nc1c([O-])c(F)cc(Br)c1F ZINC000575409812 387014875 /nfs/dbraw/zinc/01/48/75/387014875.db2.gz RODPKXTYOOZJPI-UHFFFAOYSA-N -1 1 224.004 2.015 50 0 BEAAMM N=c1ncnc2[nH][n-]c(/C=C/C3CCCCC3)c1-2 ZINC000426597198 387581353 /nfs/dbraw/zinc/58/13/53/387581353.db2.gz IWMZJKSSCSYBPV-VOTSOKGWSA-N -1 1 243.314 2.311 50 0 BEAAMM Cc1nc2ccc(Cl)cc2nc(C)c1=N[O-] ZINC000254630143 388347474 /nfs/dbraw/zinc/34/74/74/388347474.db2.gz AYFILULTYUPOAQ-UHFFFAOYSA-N -1 1 235.674 2.190 50 0 BEAAMM [O-]c1ccc(-c2noc(C3CC3)n2)cc1F ZINC000336179935 134118286 /nfs/dbraw/zinc/11/82/86/134118286.db2.gz CNRLNHSPAAMTSS-UHFFFAOYSA-N -1 1 220.203 2.459 50 0 BEAAMM CCCCOCC(=O)Nc1c([O-])cccc1F ZINC000096436580 409984914 /nfs/dbraw/zinc/98/49/14/409984914.db2.gz DEGCHIWWLURWIU-UHFFFAOYSA-N -1 1 241.262 2.287 50 0 BEAAMM CSC[C@H](C)C(=O)Nc1c([O-])cccc1F ZINC000096436577 409985349 /nfs/dbraw/zinc/98/53/49/409985349.db2.gz TWJNYKKFVUJFQH-ZETCQYMHSA-N -1 1 243.303 2.469 50 0 BEAAMM CCc1c(C)[nH]n(-c2cccc(C(=O)[O-])c2)c1=O ZINC000103515941 410900144 /nfs/dbraw/zinc/90/01/44/410900144.db2.gz YFTUMRAQSVSEGP-LLVKDONJSA-N -1 1 246.266 2.134 50 0 BEAAMM CC(C)NC(=O)c1cc(Cl)ccc1[O-] ZINC000019837106 167085674 /nfs/dbraw/zinc/08/56/74/167085674.db2.gz TZWCTMXUYQLVSW-UHFFFAOYSA-N -1 1 213.664 2.184 50 0 BEAAMM C[N-]C(=S)SCCOc1ccccc1 ZINC000013655954 173317270 /nfs/dbraw/zinc/31/72/70/173317270.db2.gz QNSQVNLKRRVQPK-UHFFFAOYSA-N -1 1 227.354 2.303 50 0 BEAAMM COc1ccc(-c2n[n-]c(=S)[nH]2)cc1OC ZINC000006556075 175038096 /nfs/dbraw/zinc/03/80/96/175038096.db2.gz GOAFWCLLGUXBRK-UHFFFAOYSA-N -1 1 237.284 2.151 50 0 BEAAMM COc1ccccc1Nc1nc(C)c(C)c(=O)[n-]1 ZINC000072406645 175339535 /nfs/dbraw/zinc/33/95/35/175339535.db2.gz OFYOORMYFDKGQR-UHFFFAOYSA-N -1 1 245.282 2.139 50 0 BEAAMM