smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Cl)cc1CNCc1ncc[nH]1 ZINC000070819490 183273042 /nfs/dbraw/zinc/27/30/42/183273042.db2.gz RXICTUFROCSCQW-UHFFFAOYSA-N -1 3 237.690 2.059 10 10 BECEHM [O-]c1ccc(Cl)cc1CNc1cn[nH]c1 ZINC000035763852 183273617 /nfs/dbraw/zinc/27/36/17/183273617.db2.gz PNIXAXQYRUEZPI-UHFFFAOYSA-N -1 3 223.663 2.381 10 10 BECEHM O=C(C(=O)c1cccc([O-])c1)c1cccc([O-])c1 ZINC000039410336 384113543 /nfs/dbraw/zinc/11/35/43/384113543.db2.gz NRVBEDFRJZDULS-UHFFFAOYSA-N -1 3 242.230 2.163 10 10 BECEHM O=C(C(=O)c1cccc(O)c1)c1cccc([O-])c1 ZINC000039410336 384113544 /nfs/dbraw/zinc/11/35/44/384113544.db2.gz NRVBEDFRJZDULS-UHFFFAOYSA-N -1 3 242.230 2.163 10 10 BECEHM N[C@H](CF)c1c([O-])c(Cl)ccc1F ZINC000306655342 361861061 /nfs/dbraw/zinc/86/10/61/361861061.db2.gz KMNIBVXSJGZBID-ZCFIWIBFSA-N -1 3 207.607 2.154 10 10 BECEHM CC(=O)N(C)Cc1cc(Cl)ccc1[O-] ZINC000238289552 343254062 /nfs/dbraw/zinc/25/40/62/343254062.db2.gz VRRRQKMDRMEUPS-UHFFFAOYSA-N -1 3 213.664 2.024 10 10 BECEHM N[C@@H](CF)c1ccc(F)c(Cl)c1[O-] ZINC000306824538 351132376 /nfs/dbraw/zinc/13/23/76/351132376.db2.gz WAVLDCFJHYBTGO-LURJTMIESA-N -1 3 207.607 2.154 10 10 BECEHM O=C1SCC(=S)N1c1ccccc1[O-] ZINC000006222434 188278288 /nfs/dbraw/zinc/27/82/88/188278288.db2.gz MPFKOWSRLZOYGQ-UHFFFAOYSA-N -1 3 225.294 2.393 10 10 BECEHM CSC(=S)N1N[C@@]1(C)c1ccccc1[O-] ZINC000584650722 358305051 /nfs/dbraw/zinc/30/50/51/358305051.db2.gz GQVBEFLHJCRIPE-RWANSRKNSA-N -1 3 240.353 2.033 10 10 BECEHM C[C@@H](NO)c1cc(Br)ccc1[O-] ZINC000238409503 360996600 /nfs/dbraw/zinc/99/66/00/360996600.db2.gz VKIYJVSGWCTMEQ-RXMQYKEDSA-N -1 3 232.077 2.195 10 10 BECEHM O=C(NCc1ccccc1)c1ccc([O-])c(O)c1 ZINC000040763421 182257486 /nfs/dbraw/zinc/25/74/86/182257486.db2.gz ASKMZCDVKJSJLX-UHFFFAOYSA-N -1 3 243.262 2.028 10 10 BECEHM [O-]c1c(F)cccc1CNCc1ccccn1 ZINC000083358641 183255461 /nfs/dbraw/zinc/25/54/61/183255461.db2.gz GZXASCSICUGZNQ-UHFFFAOYSA-N -1 3 232.258 2.216 10 10 BECEHM CCOC(=O)C(=C[O-])c1ccc(C)cc1 ZINC000205084690 170179963 /nfs/dbraw/zinc/17/99/63/170179963.db2.gz FDUGEJSQIRWIKE-DHZHZOJOSA-N -1 3 206.241 2.457 10 10 BECEHM C[C@@H]1CC[C@H](C)CN1C(=O)c1cccc(O)c1[O-] ZINC000126460717 177185254 /nfs/dbraw/zinc/18/52/54/177185254.db2.gz LFBIWKBSCQBNKU-VHSXEESVSA-N -1 3 249.310 2.358 10 10 BECEHM CCCC[C@@H](NO)c1ccc(O)cc1[O-] ZINC000308758713 346909408 /nfs/dbraw/zinc/90/94/08/346909408.db2.gz FHEKBZSCDBHPGS-SNVBAGLBSA-N -1 3 211.261 2.308 10 10 BECEHM CC1(C)CCCN1C(=O)c1cccc(O)c1[O-] ZINC000126405134 345117848 /nfs/dbraw/zinc/11/78/48/345117848.db2.gz MERRYSSCEFPOOH-UHFFFAOYSA-N -1 3 235.283 2.112 10 10 BECEHM Clc1cnc(Sc2cn[n-]n2)s1 ZINC000306954968 351379897 /nfs/dbraw/zinc/37/98/97/351379897.db2.gz PNDGNTVSZRUOBL-UHFFFAOYSA-N -1 3 218.694 2.066 10 10 BECEHM CC[C@H](NO)c1cc(Cl)ccc1[O-] ZINC000306390711 359754166 /nfs/dbraw/zinc/75/41/66/359754166.db2.gz YUZQQASQBIUXAA-QMMMGPOBSA-N -1 3 201.653 2.476 10 10 BECEHM [O-]c1c(F)cccc1CNCc1ccncc1 ZINC000083358645 183254149 /nfs/dbraw/zinc/25/41/49/183254149.db2.gz KVWGZTPXMQNHIQ-UHFFFAOYSA-N -1 3 232.258 2.216 10 10 BECEHM O=C(c1cccc(O)c1[O-])N1CCC2(CC2)CC1 ZINC000364828239 385524505 /nfs/dbraw/zinc/52/45/05/385524505.db2.gz DCEAGOIMORNLCV-UHFFFAOYSA-N -1 3 247.294 2.114 10 10 BECEHM C[C@@H]1CC[C@H](C)N(C(=O)c2cccc(O)c2[O-])C1 ZINC000126460195 177182616 /nfs/dbraw/zinc/18/26/16/177182616.db2.gz LFBIWKBSCQBNKU-ZJUUUORDSA-N -1 3 249.310 2.358 10 10 BECEHM [O-]c1c(O)c2cccnc2c2ncccc12 ZINC000114400164 582320378 /nfs/dbraw/zinc/32/03/78/582320378.db2.gz JDVMJFIBTWIYJX-UHFFFAOYSA-N -1 3 212.208 2.194 10 10 BECEHM CC(C)(C)OC(=O)c1ccc([O-])c(O)c1 ZINC000039096988 343382525 /nfs/dbraw/zinc/38/25/25/343382525.db2.gz SKJCXMOGQFVKJJ-UHFFFAOYSA-N -1 3 210.229 2.053 10 10 BECEHM Cc1ccc([O-])c([C@@H](N)C(F)(F)F)c1 ZINC000072194639 178804082 /nfs/dbraw/zinc/80/40/82/178804082.db2.gz UXSADAGABNEDJZ-MRVPVSSYSA-N -1 3 205.179 2.263 10 10 BECEHM [O-]c1c(F)cccc1CNCc1ccco1 ZINC000083351053 183255685 /nfs/dbraw/zinc/25/56/85/183255685.db2.gz VFKMINSJKDYKOX-UHFFFAOYSA-N -1 3 221.231 2.414 10 10 BECEHM CCOC(=O)c1c(C)oc2cc([O-])c(O)cc21 ZINC000043021896 170288632 /nfs/dbraw/zinc/28/86/32/170288632.db2.gz IOVWDJRWMXSWMV-UHFFFAOYSA-N -1 3 236.223 2.329 10 10 BECEHM CC(C)[C@@H]1CCN(C(=O)c2cccc(O)c2[O-])C1 ZINC000126538577 590335044 /nfs/dbraw/zinc/33/50/44/590335044.db2.gz BYMWRMJYMJUPHO-SNVBAGLBSA-N -1 3 249.310 2.216 10 10 BECEHM O=C(C(=O)c1cccc([O-])c1)c1ccccc1 ZINC000137939264 345768828 /nfs/dbraw/zinc/76/88/28/345768828.db2.gz CRPZUYMBXNLTOZ-UHFFFAOYSA-N -1 3 226.231 2.458 10 10 BECEHM CC(=O)c1cc(Cl)cc(CN(C)C)c1[O-] ZINC000037322860 348319697 /nfs/dbraw/zinc/31/96/97/348319697.db2.gz BREIQWJAIDUWGI-UHFFFAOYSA-N -1 3 227.691 2.310 10 10 BECEHM CC[C@@H](NO)c1cc(Cl)ccc1[O-] ZINC000306390610 359746818 /nfs/dbraw/zinc/74/68/18/359746818.db2.gz YUZQQASQBIUXAA-MRVPVSSYSA-N -1 3 201.653 2.476 10 10 BECEHM Cc1ccc([C@H](C)N2CCOCC2)c([O-])c1 ZINC000132445804 371824854 /nfs/dbraw/zinc/82/48/54/371824854.db2.gz USFGJYGEELEEHS-NSHDSACASA-N -1 3 221.300 2.094 10 10 BECEHM [O-]c1c2cc[nH]c2cc(Br)c1O ZINC000013379438 183253270 /nfs/dbraw/zinc/25/32/70/183253270.db2.gz VPWQYTWJIZIIMZ-UHFFFAOYSA-N -1 3 228.045 2.342 10 10 BECEHM [O-]c1ccc(-c2nc3cc[nH]cc-3n2)cc1O ZINC000144698722 183266334 /nfs/dbraw/zinc/26/63/34/183266334.db2.gz OKHFTRNUSKIVEA-UHFFFAOYSA-N -1 3 227.223 2.036 10 10 BECEHM CN(Cc1ccccc1[O-])C(F)(F)F ZINC000095074820 384350505 /nfs/dbraw/zinc/35/05/05/384350505.db2.gz ZKDHLWMGHLPAIS-UHFFFAOYSA-N -1 3 205.179 2.344 10 10 BECEHM CC[C@@H](NC(=O)c1cccc(O)c1[O-])C(C)C ZINC000126300689 384789084 /nfs/dbraw/zinc/78/90/84/384789084.db2.gz MFKVURKSMYZJSJ-SNVBAGLBSA-N -1 3 237.299 2.262 10 10 BECEHM N[C@@H](CF)c1c([O-])c(F)ccc1Cl ZINC000306898756 386544769 /nfs/dbraw/zinc/54/47/69/386544769.db2.gz XXBWORYCUCCZQG-LURJTMIESA-N -1 3 207.607 2.154 10 10 BECEHM CCn1cc(NCc2ccccc2[O-])ccc1=O ZINC000037773860 172185610 /nfs/dbraw/zinc/18/56/10/172185610.db2.gz ACPQURTXEGYRFY-UHFFFAOYSA-N -1 3 244.294 2.186 10 10 BECEHM [N-]=[N+]=NC=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000130735607 343788106 /nfs/dbraw/zinc/78/81/06/343788106.db2.gz ZAFBEOWOLVJCQQ-UHFFFAOYSA-N -1 3 206.161 2.088 10 10 BECEHM [O-]c1ccc(Cl)cc1CNc1cncnc1 ZINC000083362853 183274121 /nfs/dbraw/zinc/27/41/21/183274121.db2.gz NRFGZEQYCMPSEU-UHFFFAOYSA-N -1 3 235.674 2.448 10 10 BECEHM [O-]c1cc2ncn(Cc3ccccc3)c2cc1O ZINC000077019058 183263250 /nfs/dbraw/zinc/26/32/50/183263250.db2.gz BHLDXWFKOWPTDE-UHFFFAOYSA-N -1 3 240.262 2.496 10 10 BECEHM [O-]c1cc2c(cc1O)ncn2Cc1ccccc1 ZINC000077019058 183263252 /nfs/dbraw/zinc/26/32/52/183263252.db2.gz BHLDXWFKOWPTDE-UHFFFAOYSA-N -1 3 240.262 2.496 10 10 BECEHM N[C@H](CF)c1c([O-])c(F)ccc1Cl ZINC000306898757 386544892 /nfs/dbraw/zinc/54/48/92/386544892.db2.gz XXBWORYCUCCZQG-ZCFIWIBFSA-N -1 3 207.607 2.154 10 10 BECEHM [O-]c1ccc(F)cc1[C@H](NO)C(F)(F)F ZINC000308998841 342879737 /nfs/dbraw/zinc/87/97/37/342879737.db2.gz YKEQXIKVWULMHJ-ZETCQYMHSA-N -1 3 225.141 2.114 10 10 BECEHM N[C@@H](CF)c1cc(F)cc(Cl)c1[O-] ZINC000238572984 345080477 /nfs/dbraw/zinc/08/04/77/345080477.db2.gz PTNGPJYFYXTTSC-ZETCQYMHSA-N -1 3 207.607 2.154 10 10 BECEHM Cc1cccc([C@@H](N)C(F)(F)F)c1[O-] ZINC000072194647 179185608 /nfs/dbraw/zinc/18/56/08/179185608.db2.gz RATNSRRORCKLHF-MRVPVSSYSA-N -1 3 205.179 2.263 10 10 BECEHM [O-]c1ccc(Cl)cc1CNCc1cn[nH]c1 ZINC000038005849 183273012 /nfs/dbraw/zinc/27/30/12/183273012.db2.gz RFPJPCMXZKEGHA-UHFFFAOYSA-N -1 3 237.690 2.059 10 10 BECEHM C[C@@H]1CCCCN1CC(=O)c1ccc([O-])c(O)c1 ZINC000034989866 176069101 /nfs/dbraw/zinc/06/91/01/176069101.db2.gz HONQJKPJRYGIFA-SNVBAGLBSA-N -1 3 249.310 2.155 10 10 BECEHM O=C(NCCC1CCCC1)c1cccc(O)c1[O-] ZINC000126274627 590263122 /nfs/dbraw/zinc/26/31/22/590263122.db2.gz DPLZMGGVHYVYMO-UHFFFAOYSA-N -1 3 249.310 2.408 10 10 BECEHM Cc1cc(O)c([O-])c(Br)c1 ZINC000039096402 178196973 /nfs/dbraw/zinc/19/69/73/178196973.db2.gz SNSVZQWKMLTUIT-UHFFFAOYSA-N -1 3 203.035 2.169 10 10 BECEHM C[C@H](NO)c1cc(Br)ccc1[O-] ZINC000238428362 361032720 /nfs/dbraw/zinc/03/27/20/361032720.db2.gz VKIYJVSGWCTMEQ-YFKPBYRVSA-N -1 3 232.077 2.195 10 10 BECEHM C[C@H](c1cc(Cl)ccc1[O-])N1CCOCC1 ZINC000132450425 371826235 /nfs/dbraw/zinc/82/62/35/371826235.db2.gz KIVUCQKNYPFMPA-SECBINFHSA-N -1 3 241.718 2.439 10 10 BECEHM CCC[C@H]1C[C@@H]1NC(=O)c1cccc(O)c1[O-] ZINC000229413005 387168595 /nfs/dbraw/zinc/16/85/95/387168595.db2.gz OIJGYGVJUIMPKN-WPRPVWTQSA-N -1 3 235.283 2.016 10 10 BECEHM C[C@H]1CCCCN1CC(=O)c1ccc([O-])c(O)c1 ZINC000034989867 177074382 /nfs/dbraw/zinc/07/43/82/177074382.db2.gz HONQJKPJRYGIFA-JTQLQIEISA-N -1 3 249.310 2.155 10 10 BECEHM C[C@@H](NC(=O)c1cccc(O)c1[O-])C(C)(C)C ZINC000126542905 590335722 /nfs/dbraw/zinc/33/57/22/590335722.db2.gz DZYTYFAOESTVBA-MRVPVSSYSA-N -1 3 237.299 2.262 10 10 BECEHM Cc1cc(CNCc2cccc(F)c2[O-])no1 ZINC000158747196 632483402 /nfs/dbraw/zinc/48/34/02/632483402.db2.gz KRAXZQMOGSLGTG-UHFFFAOYSA-N -1 3 236.246 2.118 10 10 BECEHM COc1c(O)c([O-])ccc1C(=O)c1ccccc1 ZINC000034434541 345833480 /nfs/dbraw/zinc/83/34/80/345833480.db2.gz GZENKJQOADZBBT-UHFFFAOYSA-N -1 3 244.246 2.337 10 10 BECEHM CCOC(=O)c1sc(-c2ccccc2)nc1[O-] ZINC000100328649 170179345 /nfs/dbraw/zinc/17/93/45/170179345.db2.gz IWNAZVMFZGDCLB-XFXZXTDPSA-N -1 3 249.291 2.470 10 10 BECEHM C[C@H]1CC[C@H](C)N(C(=O)c2cccc(O)c2[O-])C1 ZINC000126460389 177197874 /nfs/dbraw/zinc/19/78/74/177197874.db2.gz LFBIWKBSCQBNKU-UWVGGRQHSA-N -1 3 249.310 2.358 10 10 BECEHM [O-]c1c(F)cccc1CNCc1nccs1 ZINC000165155823 640540574 /nfs/dbraw/zinc/54/05/74/640540574.db2.gz JAXFLSNVDKJDSD-UHFFFAOYSA-N -1 3 238.287 2.278 10 10 BECEHM [O-]c1ccc(F)cc1[C@@H](NO)C(F)(F)F ZINC000308998840 342879819 /nfs/dbraw/zinc/87/98/19/342879819.db2.gz YKEQXIKVWULMHJ-SSDOTTSWSA-N -1 3 225.141 2.114 10 10 BECEHM CCCC[C@H](NO)c1ccc(O)cc1[O-] ZINC000308758710 346909322 /nfs/dbraw/zinc/90/93/22/346909322.db2.gz FHEKBZSCDBHPGS-JTQLQIEISA-N -1 3 211.261 2.308 10 10 BECEHM CSC(=S)N1N[C@]1(C)c1ccccc1[O-] ZINC000584650720 358305083 /nfs/dbraw/zinc/30/50/83/358305083.db2.gz GQVBEFLHJCRIPE-NUHJPDEHSA-N -1 3 240.353 2.033 10 10 BECEHM C[C@@H](c1cc(Cl)ccc1[O-])N1CCOCC1 ZINC000132450225 371826975 /nfs/dbraw/zinc/82/69/75/371826975.db2.gz KIVUCQKNYPFMPA-VIFPVBQESA-N -1 3 241.718 2.439 10 10 BECEHM CCCCCOC(=O)c1cc(O)c([O-])c(O)c1 ZINC000005973246 384141035 /nfs/dbraw/zinc/14/10/35/384141035.db2.gz IIOADSXXVWNOSC-UHFFFAOYSA-N -1 3 240.255 2.150 10 10 biogenic,in-vitro BECEHM CC[C@H](NC(=O)c1cccc(O)c1[O-])C(C)C ZINC000126300563 384786238 /nfs/dbraw/zinc/78/62/38/384786238.db2.gz MFKVURKSMYZJSJ-JTQLQIEISA-N -1 3 237.299 2.262 10 10 BECEHM C[C@@H](NC(=O)c1cccc(O)c1[O-])C1CCCC1 ZINC000126429939 384799156 /nfs/dbraw/zinc/79/91/56/384799156.db2.gz LJPYJOJKJIYYRI-SECBINFHSA-N -1 3 249.310 2.406 10 10 BECEHM C[C@H](NC(=O)c1cccc(O)c1[O-])C1CCCC1 ZINC000126429681 384799970 /nfs/dbraw/zinc/79/99/70/384799970.db2.gz LJPYJOJKJIYYRI-VIFPVBQESA-N -1 3 249.310 2.406 10 10 BECEHM CC(C)[C@H]1CCN(C(=O)c2cccc(O)c2[O-])C1 ZINC000126538807 590334619 /nfs/dbraw/zinc/33/46/19/590334619.db2.gz BYMWRMJYMJUPHO-JTQLQIEISA-N -1 3 249.310 2.216 10 10 BECEHM N[C@H](CF)c1cc(F)cc(Cl)c1[O-] ZINC000238684125 345109251 /nfs/dbraw/zinc/10/92/51/345109251.db2.gz PTNGPJYFYXTTSC-SSDOTTSWSA-N -1 3 207.607 2.154 10 10 BECEHM N[C@H](CF)c1ccc(F)c(Cl)c1[O-] ZINC000306695408 350846574 /nfs/dbraw/zinc/84/65/74/350846574.db2.gz WAVLDCFJHYBTGO-ZCFIWIBFSA-N -1 3 207.607 2.154 10 10 BECEHM COc1ccc(CNCC(F)(F)F)c([O-])c1 ZINC000040905577 188117820 /nfs/dbraw/zinc/11/78/20/188117820.db2.gz JITUNNHBLNXWFC-UHFFFAOYSA-N -1 3 235.205 2.053 10 10 BECEHM CC(=O)c1c(O)c([O-])ccc1Br ZINC000258328476 384565785 /nfs/dbraw/zinc/56/57/85/384565785.db2.gz CRKSESSYZNCSBD-UHFFFAOYSA-N -1 3 231.045 2.063 10 10 BECEHM CC(=O)c1c([O-])c(O)ccc1Br ZINC000258328476 384565791 /nfs/dbraw/zinc/56/57/91/384565791.db2.gz CRKSESSYZNCSBD-UHFFFAOYSA-N -1 3 231.045 2.063 10 10 BECEHM CCOC(=O)c1sc(-c2ccccc2)nc1[O-] ZINC000100328651 170179073 /nfs/dbraw/zinc/17/90/73/170179073.db2.gz IWNAZVMFZGDCLB-FMIVXFBMSA-N -1 3 249.291 2.470 10 10 BECEHM C[C@@H](c1ccccc1[O-])[NH+]1CCC(C(=O)[O-])CC1 ZINC000022011126 176026435 /nfs/dbraw/zinc/02/64/35/176026435.db2.gz AAPARIIKTXAZIK-JTQLQIEISA-N -1 3 249.310 2.250 10 10 BECEHM CC(C)[C@H](C)CNC(=O)c1cccc(O)c1[O-] ZINC000126444177 590309174 /nfs/dbraw/zinc/30/91/74/590309174.db2.gz FQBQBVHPXMYQSS-SECBINFHSA-N -1 3 237.299 2.120 10 10 BECEHM Cc1cc(O)c([O-])c(Br)c1C ZINC000039236433 178197655 /nfs/dbraw/zinc/19/76/55/178197655.db2.gz INITZNGCCVPPHI-UHFFFAOYSA-N -1 3 217.062 2.477 10 10 BECEHM Cc1ccc(C(=O)N[C@@H](C)C(C)C)c([O-])c1O ZINC000177660007 385271154 /nfs/dbraw/zinc/27/11/54/385271154.db2.gz GOFZAWJYLDHOGL-VIFPVBQESA-N -1 3 237.299 2.181 10 10 BECEHM CCC[C@H]1C[C@H]1NC(=O)c1cccc(O)c1[O-] ZINC000229413029 387167300 /nfs/dbraw/zinc/16/73/00/387167300.db2.gz OIJGYGVJUIMPKN-WCBMZHEXSA-N -1 3 235.283 2.016 10 10 BECEHM CC(C)[C@@H](C)CNC(=O)c1cccc(O)c1[O-] ZINC000126443936 590309440 /nfs/dbraw/zinc/30/94/40/590309440.db2.gz FQBQBVHPXMYQSS-VIFPVBQESA-N -1 3 237.299 2.120 10 10 BECEHM [O-]c1ccccc1[C@H]1CC(c2ccncc2)=NN1 ZINC000032500970 187392643 /nfs/dbraw/zinc/39/26/43/187392643.db2.gz ZNKMHMQCDPFGBQ-CYBMUJFWSA-N -1 3 239.278 2.226 10 10 BECEHM CC(=O)c1cc(Br)cc([O-])c1O ZINC000216540336 350003710 /nfs/dbraw/zinc/00/37/10/350003710.db2.gz SDLJDNJLLFBRAP-UHFFFAOYSA-N -1 3 231.045 2.063 10 10 BECEHM COc1ccc(Cl)c([O-])c1[C@H](N)CF ZINC000306940133 351361106 /nfs/dbraw/zinc/36/11/06/351361106.db2.gz HBGIJTBSRDQBJE-ZCFIWIBFSA-N -1 3 219.643 2.024 10 10 BECEHM [O-]c1ccccc1CNCC(F)(F)C(F)F ZINC000191765926 183301147 /nfs/dbraw/zinc/30/11/47/183301147.db2.gz AEASDUUPFOVHHC-UHFFFAOYSA-N -1 3 237.196 2.382 10 10 BECEHM CC1(C)CCC(=O)c2c([O-])c(O)ccc21 ZINC000039096524 384102881 /nfs/dbraw/zinc/10/28/81/384102881.db2.gz MEZWBWMUHBMURW-UHFFFAOYSA-N -1 3 206.241 2.352 10 10 BECEHM C[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(O)c2[O-])C1 ZINC000126460517 176198185 /nfs/dbraw/zinc/19/81/85/176198185.db2.gz LFBIWKBSCQBNKU-NXEZZACHSA-N -1 3 249.310 2.358 10 10 BECEHM O=[N+]([O-])c1cccc2cc(O)c([O-])cc21 ZINC000034619343 343276253 /nfs/dbraw/zinc/27/62/53/343276253.db2.gz LDYYFPIQYNIWIW-UHFFFAOYSA-N -1 3 205.169 2.159 10 10 BECEHM Cc1ccc([O-])c2c1[C@H](C)C[C@@H]2[NH2+][C@@H](C)C(=O)[O-] ZINC000049354559 178806980 /nfs/dbraw/zinc/80/69/80/178806980.db2.gz QMKMPHWVSHECSX-UTLUCORTSA-N -1 3 249.310 2.312 10 10 BECEHM [O-]c1c(O)cccc1-c1nnc(Cl)s1 ZINC000163287603 346554047 /nfs/dbraw/zinc/55/40/47/346554047.db2.gz WDCXJGFMBVAMPY-UHFFFAOYSA-N -1 3 228.660 2.270 10 10 BECEHM CCCCn1cnc2cc([O-])c(O)cc21 ZINC000039096445 169037059 /nfs/dbraw/zinc/03/70/59/169037059.db2.gz VEGRHDIWAPTIFY-UHFFFAOYSA-N -1 3 206.245 2.248 10 10 BECEHM CCCCn1cnc2cc(O)c([O-])cc21 ZINC000039096445 169037061 /nfs/dbraw/zinc/03/70/61/169037061.db2.gz VEGRHDIWAPTIFY-UHFFFAOYSA-N -1 3 206.245 2.248 10 10 BECEHM [O-]c1c(F)cccc1CNCc1cccnc1 ZINC000083358637 183255894 /nfs/dbraw/zinc/25/58/94/183255894.db2.gz VDKCBPFJQINPKT-UHFFFAOYSA-N -1 3 232.258 2.216 10 10 BECEHM C[C@H](c1ccccc1[O-])[NH+]1CCC(C(=O)[O-])CC1 ZINC000022011121 177042938 /nfs/dbraw/zinc/04/29/38/177042938.db2.gz AAPARIIKTXAZIK-SNVBAGLBSA-N -1 3 249.310 2.250 10 10 BECEHM [O-]c1c(Br)cccc1CN1CCC1 ZINC000306446945 360021383 /nfs/dbraw/zinc/02/13/83/360021383.db2.gz SXGCVAVYCBUPSM-UHFFFAOYSA-N -1 3 242.116 2.360 10 10 BECEHM Cc1ccc([C@@H](C)N2CCOCC2)c([O-])c1 ZINC000132445597 371824111 /nfs/dbraw/zinc/82/41/11/371824111.db2.gz USFGJYGEELEEHS-LLVKDONJSA-N -1 3 221.300 2.094 10 10 BECEHM CCC1(NC(=O)c2cccc(O)c2[O-])CCC1 ZINC000126552002 384808832 /nfs/dbraw/zinc/80/88/32/384808832.db2.gz YITYBVNNIRUVEV-UHFFFAOYSA-N -1 3 235.283 2.160 10 10 BECEHM Cc1ccc(C(=O)N[C@H](C)C(C)C)c([O-])c1O ZINC000177660021 385272123 /nfs/dbraw/zinc/27/21/23/385272123.db2.gz GOFZAWJYLDHOGL-SECBINFHSA-N -1 3 237.299 2.181 10 10 BECEHM Cc1ccc(N=Nc2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000101044021 178360438 /nfs/dbraw/zinc/36/04/38/178360438.db2.gz LTDLDMPSFMJSOY-FOCLMDBBSA-N -1 3 244.254 2.095 10 10 BECEHM O=c1c2ccccc2oc2c([O-])c(O)ccc12 ZINC000015119047 343262995 /nfs/dbraw/zinc/26/29/95/343262995.db2.gz YFVCSEXMOBEPQB-UHFFFAOYSA-N -1 3 228.203 2.357 10 10 in-vivo BECEHM Cc1cccc([C@H](N)C(F)(F)F)c1[O-] ZINC000072194646 179200692 /nfs/dbraw/zinc/20/06/92/179200692.db2.gz RATNSRRORCKLHF-QMMMGPOBSA-N -1 3 205.179 2.263 10 10 BECEHM [O-]c1ccccc1[C@@H]1CC(c2ccncc2)=NN1 ZINC000032500969 187392290 /nfs/dbraw/zinc/39/22/90/187392290.db2.gz ZNKMHMQCDPFGBQ-ZDUSSCGKSA-N -1 3 239.278 2.226 10 10 BECEHM COc1ccc(Cl)c([O-])c1[C@@H](N)CF ZINC000306678746 350833341 /nfs/dbraw/zinc/83/33/41/350833341.db2.gz HBGIJTBSRDQBJE-LURJTMIESA-N -1 3 219.643 2.024 10 10 BECEHM O=C(Nc1ccc(O)cc1)c1ccc([O-])c(O)c1 ZINC000096932421 182361330 /nfs/dbraw/zinc/36/13/30/182361330.db2.gz WTSADWZDULAMFW-UHFFFAOYSA-N -1 3 245.234 2.056 10 10 BECEHM CN(Cc1cccc(F)c1[O-])C[C@@H]1CCCO1 ZINC000160213067 384392711 /nfs/dbraw/zinc/39/27/11/384392711.db2.gz ZNOLIBPQXNKUSH-NSHDSACASA-N -1 3 239.290 2.142 10 10 BECEHM CCC[C@@H]1C[C@@H]1NC(=O)c1cccc(O)c1[O-] ZINC000229412995 387168486 /nfs/dbraw/zinc/16/84/86/387168486.db2.gz OIJGYGVJUIMPKN-SCZZXKLOSA-N -1 3 235.283 2.016 10 10 BECEHM O=C1c2ccccc2Cc2c(O)c([O-])ccc21 ZINC000013606495 397986736 /nfs/dbraw/zinc/98/67/36/397986736.db2.gz KBOKOYAHHLPGSJ-UHFFFAOYSA-N -1 3 226.231 2.233 10 10 in-vivo BECEHM C[C@@H]([NH2+]Cc1c([O-])ccc2ccccc21)C(=O)[O-] ZINC000039193039 175895196 /nfs/dbraw/zinc/89/51/96/175895196.db2.gz MKBMTJOOGHVIKT-SECBINFHSA-N -1 3 245.278 2.108 10 10 BECEHM C[C@H](NCC(F)(F)F)c1ccc(O)cc1[O-] ZINC000019505456 176834672 /nfs/dbraw/zinc/83/46/72/176834672.db2.gz LCCOHHZLMKBQFB-LURJTMIESA-N -1 3 235.205 2.311 10 10 BECEHM