smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(Cl)cc1C[NH2+]Cc1cocn1 ZINC000390816034 712427644 /nfs/dbraw/zinc/42/76/44/712427644.db2.gz KSQZRFOPMHGVLH-UHFFFAOYSA-N -1 1 238.674 2.323 20 10 BECDMM C[C@@H]1CCN1Cc1c(F)ccc(F)c1[O-] ZINC001139685725 961245200 /nfs/dbraw/zinc/24/52/00/961245200.db2.gz VCCXHBNVPDQQST-SSDOTTSWSA-N -1 1 213.227 2.265 20 10 BECDMM Cc1ccoc1C=C1SC(=S)[N-]C1=O ZINC000742345941 968950205 /nfs/dbraw/zinc/95/02/05/968950205.db2.gz FKSBSYYXCBLTLD-DAXSKMNVSA-N -1 1 225.294 2.077 20 10 BECDMM C[C@H]1CCCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231448979 977591696 /nfs/dbraw/zinc/59/16/96/977591696.db2.gz TZRGKOXTRGHIKY-JTQLQIEISA-N -1 1 249.310 2.465 20 10 BECDMM C[C@H]1CCCC[N@H+]1Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231448979 977591703 /nfs/dbraw/zinc/59/17/03/977591703.db2.gz TZRGKOXTRGHIKY-JTQLQIEISA-N -1 1 249.310 2.465 20 10 BECDMM CC[N@H+](Cc1cc(C(=O)[O-])ccc1[O-])C(C)C ZINC001231559850 977630198 /nfs/dbraw/zinc/63/01/98/977630198.db2.gz JHRRODDMFVEFNU-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM CC[N@@H+](Cc1cc(C(=O)[O-])ccc1[O-])C(C)C ZINC001231559850 977630212 /nfs/dbraw/zinc/63/02/12/977630212.db2.gz JHRRODDMFVEFNU-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM COc1cc([O-])c(CN2CC(F)C2)c(Cl)c1 ZINC001236800270 979737423 /nfs/dbraw/zinc/73/74/23/979737423.db2.gz XLCARBNLHRWRSH-UHFFFAOYSA-N -1 1 245.681 2.208 20 10 BECDMM CC/C=C/NC(=O)c1ccc(O)c([O-])c1Cl ZINC001193247265 981277440 /nfs/dbraw/zinc/27/74/40/981277440.db2.gz REXJZFALLMBKKW-ZZXKWVIFSA-N -1 1 241.674 2.405 20 10 BECDMM [O-]c1c(Cl)cccc1CNc1cnccn1 ZINC001472898963 987300952 /nfs/dbraw/zinc/30/09/52/987300952.db2.gz KKHVFECDJFEBFK-UHFFFAOYSA-N -1 1 235.674 2.448 20 10 BECDMM CN(Cc1ccno1)Cc1c([O-])cccc1F ZINC001137839526 990859244 /nfs/dbraw/zinc/85/92/44/990859244.db2.gz BNYAKJBTNFGQHL-UHFFFAOYSA-N -1 1 236.246 2.151 20 10 BECDMM O=C1CCCN(Cc2ccc(Cl)cc2[O-])C1 ZINC001140467602 991644432 /nfs/dbraw/zinc/64/44/32/991644432.db2.gz ZCZGSYNYFUUGCX-UHFFFAOYSA-N -1 1 239.702 2.211 20 10 BECDMM CN(Cc1ccon1)Cc1cccc(F)c1[O-] ZINC000272303881 385893037 /nfs/dbraw/zinc/89/30/37/385893037.db2.gz QETWTWPRVVMQCJ-UHFFFAOYSA-N -1 1 236.246 2.151 20 10 BECDMM [O-]c1cc(F)c(F)cc1CNCC(F)F ZINC001652417049 1173077584 /nfs/dbraw/zinc/07/75/84/1173077584.db2.gz SDRLWLFPWOPLCA-UHFFFAOYSA-N -1 1 223.169 2.025 20 10 BECDMM C[C@H]1C[C@H]1C(=O)NCc1cccc(Cl)c1[O-] ZINC000890756420 582535475 /nfs/dbraw/zinc/53/54/75/582535475.db2.gz CXVSLENZNLLFCA-IONNQARKSA-N -1 1 239.702 2.318 20 10 BECDMM CC(C)(F)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890759584 582536722 /nfs/dbraw/zinc/53/67/22/582536722.db2.gz CWNYKFAXAQJJCW-UHFFFAOYSA-N -1 1 245.681 2.410 20 10 BECDMM Cc1ncoc1C[N@H+](C)Cc1ccccc1O ZINC000893961009 583255732 /nfs/dbraw/zinc/25/57/32/583255732.db2.gz AUUKOXIBHZRQIL-UHFFFAOYSA-N -1 1 232.283 2.321 20 10 BECDMM [O-]c1cccc(Cl)c1CN1CC(F)C1 ZINC000753575301 585262241 /nfs/dbraw/zinc/26/22/41/585262241.db2.gz HKRHMSOSRRCLSQ-UHFFFAOYSA-N -1 1 215.655 2.199 20 10 BECDMM O=C([N-]OC1CCCC1)C1=CC(=O)CS1 ZINC000775618550 585681721 /nfs/dbraw/zinc/68/17/21/585681721.db2.gz RLFIGWYPROXWPC-UHFFFAOYSA-N -1 1 227.285 2.058 20 10 BECDMM CCCCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000789942195 585954542 /nfs/dbraw/zinc/95/45/42/585954542.db2.gz MDHMZWPIBHNLKO-UHFFFAOYSA-N -1 1 241.262 2.157 20 10 BECDMM Cc1nnc([C@@H](C)[N@H+](C)Cc2ccccc2O)o1 ZINC000109772745 588592428 /nfs/dbraw/zinc/59/24/28/588592428.db2.gz KEYFUXXBGJLIKE-SECBINFHSA-N -1 1 247.298 2.277 20 10 BECDMM O=C([O-])CCC[NH2+]Cc1c([O-])cccc1Cl ZINC000127301936 590616451 /nfs/dbraw/zinc/61/64/51/590616451.db2.gz OMUBHNQMBIDBGX-UHFFFAOYSA-N -1 1 243.690 2.000 20 10 BECDMM C[C@@H]([NH2+]CCF)c1cc(F)cc(F)c1O ZINC000380309167 712873894 /nfs/dbraw/zinc/87/38/94/712873894.db2.gz GLIFYPVRGKPSTE-ZCFIWIBFSA-N -1 1 219.206 2.291 20 10 BECDMM [O-]c1cc(O)c(CN2CCCCO2)cc1Cl ZINC001232258945 977980357 /nfs/dbraw/zinc/98/03/57/977980357.db2.gz FFGDPRZFEYLXAE-UHFFFAOYSA-N -1 1 243.690 2.279 20 10 BECDMM C[C@@H]([NH2+]CCC(=O)[O-])c1ccc(Cl)cc1[O-] ZINC001609921090 970606056 /nfs/dbraw/zinc/60/60/56/970606056.db2.gz MJJJMDSYDOKIMU-SSDOTTSWSA-N -1 1 243.690 2.171 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1CC(F)(F)C1 ZINC001233331888 978561249 /nfs/dbraw/zinc/56/12/49/978561249.db2.gz OWQHFNSDYYMEGT-UHFFFAOYSA-N -1 1 235.180 2.121 20 10 BECDMM CC[C@@H](C)NC(=O)c1ccc(O)c([O-])c1Cl ZINC001193236562 981279230 /nfs/dbraw/zinc/27/92/30/981279230.db2.gz HWEHKQLRHIEFBO-ZCFIWIBFSA-N -1 1 243.690 2.280 20 10 BECDMM [O-]c1cccc(F)c1CN1CCC(F)(F)C1 ZINC001137831670 990854459 /nfs/dbraw/zinc/85/44/59/990854459.db2.gz JKMXIMVWCSNWEZ-UHFFFAOYSA-N -1 1 231.217 2.372 20 10 BECDMM [O-]c1c(F)cccc1CN1Cc2cccnc2C1 ZINC001138122468 990884997 /nfs/dbraw/zinc/88/49/97/990884997.db2.gz HGQQWPNZQIIBOG-UHFFFAOYSA-N -1 1 244.269 2.442 20 10 BECDMM Oc1c(F)cccc1C[NH+]1CCSCC1 ZINC000272247757 188026666 /nfs/dbraw/zinc/02/66/66/188026666.db2.gz HTZWSBMFVHQQMY-UHFFFAOYSA-N -1 1 227.304 2.080 20 10 BECDMM CN(Cc1c(O)cccc1Cl)[C@H]1CCOC1 ZINC000132773470 384249399 /nfs/dbraw/zinc/24/93/99/384249399.db2.gz OZBPXOUEZROVPA-VIFPVBQESA-N -1 1 241.718 2.266 20 10 BECDMM O=C([N-]OC1CCCCC1)C1=CC(=O)CS1 ZINC000779487738 585755940 /nfs/dbraw/zinc/75/59/40/585755940.db2.gz BPZUGJAXJLSPLS-UHFFFAOYSA-N -1 1 241.312 2.448 20 10 BECDMM CCC[C@H](C)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000823564667 587231454 /nfs/dbraw/zinc/23/14/54/587231454.db2.gz ZKICCYFACWZAOW-ZETCQYMHSA-N -1 1 241.262 2.155 20 10 BECDMM Cc1oncc1C[N@H+](C)Cc1ccccc1O ZINC000129063564 591226530 /nfs/dbraw/zinc/22/65/30/591226530.db2.gz FTYDUPQEHPHDFN-UHFFFAOYSA-N -1 1 232.283 2.321 20 10 BECDMM C[C@@H](NCc1ccon1)c1c([O-])cccc1F ZINC000886536190 592251022 /nfs/dbraw/zinc/25/10/22/592251022.db2.gz CNFKOSOJLJBROU-MRVPVSSYSA-N -1 1 236.246 2.370 20 10 BECDMM CC[C@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450514 977589410 /nfs/dbraw/zinc/58/94/10/977589410.db2.gz SNELXEVTUVVBBK-VIFPVBQESA-N -1 1 237.299 2.321 20 10 BECDMM CC[C@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450514 977589420 /nfs/dbraw/zinc/58/94/20/977589420.db2.gz SNELXEVTUVVBBK-VIFPVBQESA-N -1 1 237.299 2.321 20 10 BECDMM C[N@H+](Cc1cc(C(=O)[O-])ccc1[O-])C(C)(C)C ZINC001231563028 977636472 /nfs/dbraw/zinc/63/64/72/977636472.db2.gz DEPFFARRNQJOAU-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM C[N@@H+](Cc1cc(C(=O)[O-])ccc1[O-])C(C)(C)C ZINC001231563028 977636488 /nfs/dbraw/zinc/63/64/88/977636488.db2.gz DEPFFARRNQJOAU-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM O=C([O-])CC[NH2+]Cc1ccc2ccccc2c1[O-] ZINC001611454577 971060047 /nfs/dbraw/zinc/06/00/47/971060047.db2.gz UAPYQPUCHMSJSP-UHFFFAOYSA-N -1 1 245.278 2.110 20 10 BECDMM C[C@@H]1CC(=O)CCN1Cc1c([O-])cccc1F ZINC001137831648 967820522 /nfs/dbraw/zinc/82/05/22/967820522.db2.gz IMWWPCHHXHGLHF-SECBINFHSA-N -1 1 237.274 2.085 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1CC[C@H](F)C1 ZINC001233332355 978566211 /nfs/dbraw/zinc/56/62/11/978566211.db2.gz IILDJSZXLOVDNV-ZETCQYMHSA-N -1 1 231.217 2.214 20 10 BECDMM COC1CN(Cc2cc(F)c(Cl)cc2[O-])C1 ZINC001237947919 980113474 /nfs/dbraw/zinc/11/34/74/980113474.db2.gz UUZPJTZGFPXSPD-UHFFFAOYSA-N -1 1 245.681 2.015 20 10 BECDMM O=C(CC1CC1)NCc1cccc(Cl)c1[O-] ZINC001355172269 983436832 /nfs/dbraw/zinc/43/68/32/983436832.db2.gz AUSPFXPBVDOZTN-UHFFFAOYSA-N -1 1 239.702 2.462 20 10 BECDMM [O-]c1cc(F)c(F)cc1CNC(CF)CF ZINC001462273381 986334532 /nfs/dbraw/zinc/33/45/32/986334532.db2.gz SHGWVGIIFCCJAA-UHFFFAOYSA-N -1 1 237.196 2.068 20 10 BECDMM C[C@@H](NCc1cc(F)c(F)cc1[O-])C(F)F ZINC001308914411 991210614 /nfs/dbraw/zinc/21/06/14/991210614.db2.gz ODXKXMOEQPFDJL-RXMQYKEDSA-N -1 1 237.196 2.414 20 10 BECDMM [O-]c1cc(Cl)ccc1CN1CCCO1 ZINC001140461908 991643545 /nfs/dbraw/zinc/64/35/45/991643545.db2.gz XMSDLZAKIOJSEE-UHFFFAOYSA-N -1 1 213.664 2.183 20 10 BECDMM CCC(CC)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000276782920 168384669 /nfs/dbraw/zinc/38/46/69/168384669.db2.gz ZORYGUMLBWPMQQ-UHFFFAOYSA-N -1 1 241.262 2.155 20 10 BECDMM C[N@@H+](Cc1ccc[nH]1)Cc1cc(F)ccc1O ZINC000779032480 585744222 /nfs/dbraw/zinc/74/42/22/585744222.db2.gz JLDZUNUPXVPLJB-UHFFFAOYSA-N -1 1 234.274 2.491 20 10 BECDMM CC1CN(Cc2ccc(F)c(F)c2[O-])C1 ZINC000877488536 590338465 /nfs/dbraw/zinc/33/84/65/590338465.db2.gz LMPJKHLNDOJIJI-UHFFFAOYSA-N -1 1 213.227 2.122 20 10 BECDMM CN(Cc1cccc(F)c1[O-])CC(F)F ZINC000163164346 636079505 /nfs/dbraw/zinc/07/95/05/636079505.db2.gz GQMDMOMVEKLMFI-UHFFFAOYSA-N -1 1 219.206 2.228 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1CC[C@H](F)C1 ZINC001142509131 964343356 /nfs/dbraw/zinc/34/33/56/964343356.db2.gz XWTQGKHDZIXERP-QMMMGPOBSA-N -1 1 231.217 2.214 20 10 BECDMM C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)[O-])cc2[O-])C1 ZINC001231448277 977590117 /nfs/dbraw/zinc/59/01/17/977590117.db2.gz BGEYPWOLGBJVJX-SNVBAGLBSA-N -1 1 249.310 2.322 20 10 BECDMM C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2[O-])C1 ZINC001231448277 977590129 /nfs/dbraw/zinc/59/01/29/977590129.db2.gz BGEYPWOLGBJVJX-SNVBAGLBSA-N -1 1 249.310 2.322 20 10 BECDMM CC(C)C[N@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231446165 977591442 /nfs/dbraw/zinc/59/14/42/977591442.db2.gz FFVLBBQIZWOVPT-UHFFFAOYSA-N -1 1 237.299 2.178 20 10 BECDMM CC(C)C[N@@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231446165 977591452 /nfs/dbraw/zinc/59/14/52/977591452.db2.gz FFVLBBQIZWOVPT-UHFFFAOYSA-N -1 1 237.299 2.178 20 10 BECDMM C[N@@H+](Cc1cc(C(=O)[O-])ccc1[O-])CC1CCC1 ZINC001231565367 977636339 /nfs/dbraw/zinc/63/63/39/977636339.db2.gz UVBAWAPVCTYJMP-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM C[N@H+](Cc1cc(C(=O)[O-])ccc1[O-])CC1CCC1 ZINC001231565367 977636352 /nfs/dbraw/zinc/63/63/52/977636352.db2.gz UVBAWAPVCTYJMP-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM C[C@H]([NH2+]Cc1ccc2ccccc2c1[O-])C(=O)[O-] ZINC001599901666 984843541 /nfs/dbraw/zinc/84/35/41/984843541.db2.gz VAQUUCKRBRUIJY-VIFPVBQESA-N -1 1 245.278 2.108 20 10 BECDMM [O-]c1cccc(Cl)c1CN1CC(F)(F)C1 ZINC001140337962 991610524 /nfs/dbraw/zinc/61/05/24/991610524.db2.gz OUAUJRVZYMBICW-UHFFFAOYSA-N -1 1 233.645 2.497 20 10 BECDMM O=C(CCCF)NCc1cccc(Cl)c1[O-] ZINC000890761356 582536893 /nfs/dbraw/zinc/53/68/93/582536893.db2.gz PGCPVJOPTRXPKG-UHFFFAOYSA-N -1 1 245.681 2.412 20 10 BECDMM C[C@@H]1C[C@H]1C(=O)NCc1cccc(Cl)c1[O-] ZINC000890756421 582535832 /nfs/dbraw/zinc/53/58/32/582535832.db2.gz CXVSLENZNLLFCA-VXNVDRBHSA-N -1 1 239.702 2.318 20 10 BECDMM CC(F)(F)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890761431 582536500 /nfs/dbraw/zinc/53/65/00/582536500.db2.gz RSAFZDLOPLNVJZ-UHFFFAOYSA-N -1 1 249.644 2.317 20 10 BECDMM [O-]c1c(CN2CC3(CC3)C2)ccc(F)c1F ZINC000877555936 583327463 /nfs/dbraw/zinc/32/74/63/583327463.db2.gz HCHILFJNPKBFLK-UHFFFAOYSA-N -1 1 225.238 2.266 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1C[C@@H](F)[C@@H](F)C1 ZINC001142509107 964345422 /nfs/dbraw/zinc/34/54/22/964345422.db2.gz XBQALDCAZBGWJA-AOOOYVTPSA-N -1 1 249.207 2.162 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1CCCCO1 ZINC001142508925 961464394 /nfs/dbraw/zinc/46/43/94/961464394.db2.gz QDCOGINBMLVSDT-UHFFFAOYSA-N -1 1 229.226 2.198 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H](C)C1CC1 ZINC001234473548 965831013 /nfs/dbraw/zinc/83/10/13/965831013.db2.gz HMNUMIKBVGQOSR-QMMMGPOBSA-N -1 1 236.267 2.478 20 10 BECDMM [O-]c1cccc(F)c1CN1Cc2ccncc2C1 ZINC001137837779 967899485 /nfs/dbraw/zinc/89/94/85/967899485.db2.gz UQNMFEGMVDLVCD-UHFFFAOYSA-N -1 1 244.269 2.442 20 10 BECDMM C[C@H]([NH2+]CCC(=O)[O-])c1ccc(Cl)cc1[O-] ZINC001609921105 970606357 /nfs/dbraw/zinc/60/63/57/970606357.db2.gz MJJJMDSYDOKIMU-ZETCQYMHSA-N -1 1 243.690 2.171 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1C[C@@H](F)[C@@H](F)C1 ZINC001233332690 978567342 /nfs/dbraw/zinc/56/73/42/978567342.db2.gz UPJDOSLAWNJHOG-DTORHVGOSA-N -1 1 249.207 2.162 20 10 BECDMM CC[C@H](C)Oc1cc([O-])c(O)cc1C(C)=O ZINC001234474134 978843959 /nfs/dbraw/zinc/84/39/59/978843959.db2.gz ODFWXSJEJXKIFH-ZETCQYMHSA-N -1 1 224.256 2.478 20 10 BECDMM O=C1CN(Cc2cc(Cl)c(Cl)cc2[O-])C1 ZINC001236795911 979737445 /nfs/dbraw/zinc/73/74/45/979737445.db2.gz JYQGAAKXEMKYHW-UHFFFAOYSA-N -1 1 246.093 2.084 20 10 BECDMM CC1(F)CN(Cc2c([O-])cccc2F)C1 ZINC001137833252 990857685 /nfs/dbraw/zinc/85/76/85/990857685.db2.gz YHGDBBSUPXPIHT-UHFFFAOYSA-N -1 1 213.227 2.075 20 10 BECDMM CC1(F)CN(Cc2cccc(F)c2[O-])C1 ZINC001138124044 990886105 /nfs/dbraw/zinc/88/61/05/990886105.db2.gz WNPGJDICOAFMRN-UHFFFAOYSA-N -1 1 213.227 2.075 20 10 BECDMM CCCOC1CN(Cc2cccc(F)c2[O-])C1 ZINC001138127444 990887156 /nfs/dbraw/zinc/88/71/56/990887156.db2.gz BRKBAOLHZSSPBY-UHFFFAOYSA-N -1 1 239.290 2.142 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1CC(C(F)F)C1 ZINC001142534849 964373723 /nfs/dbraw/zinc/37/37/23/964373723.db2.gz ZNMVLTVSIBORGY-UHFFFAOYSA-N -1 1 249.207 2.367 20 10 BECDMM [O-]c1cc(F)cc(F)c1Nc1ccncc1F ZINC001175198535 977302807 /nfs/dbraw/zinc/30/28/07/977302807.db2.gz MKRAFXBVBIBAKA-UHFFFAOYSA-N -1 1 240.184 2.370 20 10 BECDMM [O-]c1c(F)c(F)ccc1Nc1ccncc1F ZINC001175202289 977310330 /nfs/dbraw/zinc/31/03/30/977310330.db2.gz RRZYYIZBWNGOGE-UHFFFAOYSA-N -1 1 240.184 2.370 20 10 BECDMM CC(C)C[N@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231562026 977638539 /nfs/dbraw/zinc/63/85/39/977638539.db2.gz YYDNVXGPJFZOGJ-UHFFFAOYSA-N -1 1 237.299 2.178 20 10 BECDMM CC(C)C[N@@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231562026 977638546 /nfs/dbraw/zinc/63/85/46/977638546.db2.gz YYDNVXGPJFZOGJ-UHFFFAOYSA-N -1 1 237.299 2.178 20 10 BECDMM CC1(F)CN(Cc2c([O-])ccc(F)c2F)C1 ZINC001233332704 978567325 /nfs/dbraw/zinc/56/73/25/978567325.db2.gz VBDISRBDVWKORV-UHFFFAOYSA-N -1 1 231.217 2.214 20 10 BECDMM [O-]c1c(F)cc(Cl)cc1CN1CCC1 ZINC001237619283 979978358 /nfs/dbraw/zinc/97/83/58/979978358.db2.gz MEDDQIWUTIYLMG-UHFFFAOYSA-N -1 1 215.655 2.390 20 10 BECDMM COc1cc(Cl)cc(C[N@H+](C)CCF)c1O ZINC000293792286 488017398 /nfs/dbraw/zinc/01/73/98/488017398.db2.gz ZYYHLNSJSQUXPR-UHFFFAOYSA-N -1 1 247.697 2.456 20 10 BECDMM Cc1cc(CNCc2c([O-])cccc2F)no1 ZINC000896639871 583820364 /nfs/dbraw/zinc/82/03/64/583820364.db2.gz YTDLIYOPUFMPJO-UHFFFAOYSA-N -1 1 236.246 2.118 20 10 BECDMM [O-]c1c(CN2CC=CCC2)ccc(F)c1F ZINC000877168622 590293027 /nfs/dbraw/zinc/29/30/27/590293027.db2.gz XMKBNIALFJCXCV-UHFFFAOYSA-N -1 1 225.238 2.432 20 10 BECDMM Oc1ccc(Cl)c(F)c1C[NH2+]CCF ZINC000308504053 631412878 /nfs/dbraw/zinc/41/28/78/631412878.db2.gz CLTOFICNTHBINJ-UHFFFAOYSA-N -1 1 221.634 2.244 20 10 BECDMM CN(Cc1cc(F)c(F)cc1[O-])CC(F)F ZINC001142534361 964374820 /nfs/dbraw/zinc/37/48/20/964374820.db2.gz GVPBMSVGIOWQND-UHFFFAOYSA-N -1 1 237.196 2.367 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1OC1CCC1 ZINC001234474162 978844117 /nfs/dbraw/zinc/84/41/17/978844117.db2.gz ONGLUEKQONAATE-UHFFFAOYSA-N -1 1 222.240 2.232 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1O[C@H](C)C1CC1 ZINC001234473547 965827988 /nfs/dbraw/zinc/82/79/88/965827988.db2.gz HMNUMIKBVGQOSR-MRVPVSSYSA-N -1 1 236.267 2.478 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1CC[C@@H](F)C1 ZINC001233332354 978569649 /nfs/dbraw/zinc/56/96/49/978569649.db2.gz IILDJSZXLOVDNV-SSDOTTSWSA-N -1 1 231.217 2.214 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1O[C@H]1C=CCC1 ZINC001234476634 978847324 /nfs/dbraw/zinc/84/73/24/978847324.db2.gz NDSFBNQLPSUEJL-VIFPVBQESA-N -1 1 234.251 2.398 20 10 BECDMM O=C1CN(Cc2c([O-])ccc(Cl)c2Cl)C1 ZINC001237083146 979815183 /nfs/dbraw/zinc/81/51/83/979815183.db2.gz ZKAMSVJLIZLXRQ-UHFFFAOYSA-N -1 1 246.093 2.084 20 10 BECDMM [O-]c1cc(Cl)c(F)cc1CN1CC(F)C1 ZINC001237946935 980112952 /nfs/dbraw/zinc/11/29/52/980112952.db2.gz PJHPDILRZZJKHU-UHFFFAOYSA-N -1 1 233.645 2.338 20 10 BECDMM [O-]c1cccc(F)c1CN1C[C@@H](F)[C@H](F)C1 ZINC001137833197 990856847 /nfs/dbraw/zinc/85/68/47/990856847.db2.gz WOVKFNOIAWGUQO-NXEZZACHSA-N -1 1 231.217 2.023 20 10 BECDMM CCCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890756720 582536365 /nfs/dbraw/zinc/53/63/65/582536365.db2.gz GOBBBOJFJUEOFH-UHFFFAOYSA-N -1 1 227.691 2.462 20 10 BECDMM [O-]c1c(F)cc(F)cc1CN1CC2(CC2)C1 ZINC000894870601 583539812 /nfs/dbraw/zinc/53/98/12/583539812.db2.gz MZGXQDWWXWNXAP-UHFFFAOYSA-N -1 1 225.238 2.266 20 10 BECDMM O=C([N-]OCc1ccccc1)C1=CC(=O)CS1 ZINC000731868048 584930584 /nfs/dbraw/zinc/93/05/84/584930584.db2.gz JSXMKPDBRBSVKX-UHFFFAOYSA-N -1 1 249.291 2.315 20 10 BECDMM C[C@@H]1[C@H](O)CC[N@H+]1Cc1cc(Cl)ccc1O ZINC000825103504 587304355 /nfs/dbraw/zinc/30/43/55/587304355.db2.gz GTZTZGRQXUKVMU-LDYMZIIASA-N -1 1 241.718 2.001 20 10 BECDMM Cc1nnc([C@H](C)[N@H+](C)Cc2ccccc2O)o1 ZINC000109772748 588592182 /nfs/dbraw/zinc/59/21/82/588592182.db2.gz KEYFUXXBGJLIKE-VIFPVBQESA-N -1 1 247.298 2.277 20 10 BECDMM Cn1cc(NCc2cccc(Cl)c2[O-])cn1 ZINC000162859591 633040929 /nfs/dbraw/zinc/04/09/29/633040929.db2.gz QNEIVTDRXCKOEN-UHFFFAOYSA-N -1 1 237.690 2.391 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])C1CC1 ZINC000890758380 643342972 /nfs/dbraw/zinc/34/29/72/643342972.db2.gz NNEAFKNNIKKWMB-UHFFFAOYSA-N -1 1 225.675 2.072 20 10 BECDMM [O-]c1ccc(F)c(Cl)c1CN1CC(F)C1 ZINC001237120965 979821193 /nfs/dbraw/zinc/82/11/93/979821193.db2.gz JNOSNSDTUOEDAC-UHFFFAOYSA-N -1 1 233.645 2.338 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1CC[C@@H](F)C1 ZINC001142509130 964346801 /nfs/dbraw/zinc/34/68/01/964346801.db2.gz XWTQGKHDZIXERP-MRVPVSSYSA-N -1 1 231.217 2.214 20 10 BECDMM C[N@H+](Cc1ccc(C(=O)[O-])cc1[O-])C(C)(C)C ZINC001231450394 977592229 /nfs/dbraw/zinc/59/22/29/977592229.db2.gz DYNGYGRVQALDLT-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM C[N@@H+](Cc1ccc(C(=O)[O-])cc1[O-])C(C)(C)C ZINC001231450394 977592236 /nfs/dbraw/zinc/59/22/36/977592236.db2.gz DYNGYGRVQALDLT-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM CC1(F)CN(Cc2cc(Cl)c([O-])cc2O)C1 ZINC001232261011 977985860 /nfs/dbraw/zinc/98/58/60/977985860.db2.gz UXLCYXKEOBBBGG-UHFFFAOYSA-N -1 1 245.681 2.295 20 10 BECDMM [O-]c1c(F)c(F)ccc1CN1CC=CC1 ZINC001233074381 978460232 /nfs/dbraw/zinc/46/02/32/978460232.db2.gz OYYIVQCCBPMZCT-UHFFFAOYSA-N -1 1 211.211 2.042 20 10 BECDMM CN(Cc1c([O-])ccc(F)c1F)CC(F)F ZINC001233336466 978565938 /nfs/dbraw/zinc/56/59/38/978565938.db2.gz MOIUCGKZWZYLOA-UHFFFAOYSA-N -1 1 237.196 2.367 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1OC(C)C ZINC001234473034 978843604 /nfs/dbraw/zinc/84/36/04/978843604.db2.gz AGSLSBVLTQOBGH-UHFFFAOYSA-N -1 1 210.229 2.088 20 10 BECDMM CCCNC(=O)NCc1cccc(Cl)c1[O-] ZINC001352519155 982542096 /nfs/dbraw/zinc/54/20/96/982542096.db2.gz DAKKISPECJOLJF-UHFFFAOYSA-N -1 1 242.706 2.255 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])[C@H]1C[C@H]1F ZINC001123983982 990722889 /nfs/dbraw/zinc/72/28/89/990722889.db2.gz QFSNPZORRWDZQV-IONNQARKSA-N -1 1 243.665 2.020 20 10 BECDMM [O-]c1c(F)cccc1CN1CC(F)(C2CC2)C1 ZINC001138122593 990884131 /nfs/dbraw/zinc/88/41/31/990884131.db2.gz OZSOKFRVJUAVHH-UHFFFAOYSA-N -1 1 239.265 2.465 20 10 BECDMM Cc1cnc(CNCc2c([O-])cccc2F)o1 ZINC000896639067 583819588 /nfs/dbraw/zinc/81/95/88/583819588.db2.gz UFEQKIGRRKXINK-UHFFFAOYSA-N -1 1 236.246 2.118 20 10 BECDMM CCn1ccc(CNCc2cc(F)ccc2O)n1 ZINC000840954714 587931867 /nfs/dbraw/zinc/93/18/67/587931867.db2.gz IXZHMBREROBKSV-UHFFFAOYSA-N -1 1 249.289 2.038 20 10 BECDMM CCc1nocc1C[N@@H+]1Cc2cccc(O)c2C1 ZINC000877702809 590395587 /nfs/dbraw/zinc/39/55/87/590395587.db2.gz IJLQVSRPWNIZGN-UHFFFAOYSA-N -1 1 244.294 2.458 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])OCCF ZINC000908327321 638665802 /nfs/dbraw/zinc/66/58/02/638665802.db2.gz HOJSGFSJUVUFHN-UHFFFAOYSA-N -1 1 247.653 2.241 20 10 BECDMM [O-]c1c(F)cccc1CN1CCC(F)(F)C1 ZINC000313316550 711716777 /nfs/dbraw/zinc/71/67/77/711716777.db2.gz LPDGNAGHGPYFDW-UHFFFAOYSA-N -1 1 231.217 2.372 20 10 BECDMM C[C@H]([NH2+]CCF)c1cc(F)cc(F)c1O ZINC000380309166 712873630 /nfs/dbraw/zinc/87/36/30/712873630.db2.gz GLIFYPVRGKPSTE-LURJTMIESA-N -1 1 219.206 2.291 20 10 BECDMM [O-]c1cc(Cl)c(F)cc1CN1CCOCC1 ZINC001237947980 980118295 /nfs/dbraw/zinc/11/82/95/980118295.db2.gz VYBNCSVNNHEGMK-UHFFFAOYSA-N -1 1 245.681 2.017 20 10 BECDMM CC1(F)CN(Cc2cc(F)c(F)cc2[O-])C1 ZINC001142508801 964346784 /nfs/dbraw/zinc/34/67/84/964346784.db2.gz LXGWJDKCZAVSDI-UHFFFAOYSA-N -1 1 231.217 2.214 20 10 BECDMM C[N@H+](Cc1ccc(C(=O)[O-])cc1[O-])C1CCCC1 ZINC001231452210 977594232 /nfs/dbraw/zinc/59/42/32/977594232.db2.gz HCZKGVGACGVQKU-UHFFFAOYSA-N -1 1 249.310 2.465 20 10 BECDMM C[N@@H+](Cc1ccc(C(=O)[O-])cc1[O-])C1CCCC1 ZINC001231452210 977594241 /nfs/dbraw/zinc/59/42/41/977594241.db2.gz HCZKGVGACGVQKU-UHFFFAOYSA-N -1 1 249.310 2.465 20 10 BECDMM C[N@H+](Cc1cc(C(=O)[O-])ccc1[O-])C1CCCC1 ZINC001231565087 977636792 /nfs/dbraw/zinc/63/67/92/977636792.db2.gz QBDPAMKVPVAFMY-UHFFFAOYSA-N -1 1 249.310 2.465 20 10 BECDMM C[N@@H+](Cc1cc(C(=O)[O-])ccc1[O-])C1CCCC1 ZINC001231565087 977636806 /nfs/dbraw/zinc/63/68/06/977636806.db2.gz QBDPAMKVPVAFMY-UHFFFAOYSA-N -1 1 249.310 2.465 20 10 BECDMM COC1CN(Cc2c([O-])ccc(F)c2Cl)C1 ZINC001237121981 979821277 /nfs/dbraw/zinc/82/12/77/979821277.db2.gz QPNMUBWRETVXHA-UHFFFAOYSA-N -1 1 245.681 2.015 20 10 BECDMM [O-]c1cccc(F)c1CN1C[C@@H](F)C[C@H]1CF ZINC001137832768 990858121 /nfs/dbraw/zinc/85/81/21/990858121.db2.gz HBKZIUWQNRLSMR-IUCAKERBSA-N -1 1 245.244 2.413 20 10 BECDMM CN(Cc1ccon1)Cc1c([O-])cccc1F ZINC001137839058 990858979 /nfs/dbraw/zinc/85/89/79/990858979.db2.gz PVMIWLOVUBSXND-UHFFFAOYSA-N -1 1 236.246 2.151 20 10 BECDMM [O-]c1c(F)cccc1CN1Cc2ccncc2C1 ZINC001138127914 990887257 /nfs/dbraw/zinc/88/72/57/990887257.db2.gz VJKGUZXQYIPALZ-UHFFFAOYSA-N -1 1 244.269 2.442 20 10 BECDMM [O-]c1c(F)cccc1CN1C[C@@H](F)C[C@H]1CF ZINC001138123688 990887514 /nfs/dbraw/zinc/88/75/14/990887514.db2.gz HGLMOXYOSXTMEZ-UWVGGRQHSA-N -1 1 245.244 2.413 20 10 BECDMM Oc1cccc(Cl)c1C[NH2+]Cc1cnccn1 ZINC000700579010 993840803 /nfs/dbraw/zinc/84/08/03/993840803.db2.gz DOONMZYKTJGLJB-UHFFFAOYSA-N -1 1 249.701 2.125 20 10 BECDMM COC[C@@H]1CC[N@@H+]1Cc1c([O-])cccc1Cl ZINC000293583885 386842692 /nfs/dbraw/zinc/84/26/92/386842692.db2.gz HXCPKTWEGDMACV-VIFPVBQESA-N -1 1 241.718 2.266 20 10 BECDMM COC[C@H]1CC[N@@H+]1Cc1c([O-])cccc1Cl ZINC000293583881 386844192 /nfs/dbraw/zinc/84/41/92/386844192.db2.gz HXCPKTWEGDMACV-SECBINFHSA-N -1 1 241.718 2.266 20 10 BECDMM C[C@@H](NCc1cocn1)c1c([O-])cccc1F ZINC000886573912 592265109 /nfs/dbraw/zinc/26/51/09/592265109.db2.gz CDKMKSXCTOWZMD-MRVPVSSYSA-N -1 1 236.246 2.370 20 10 BECDMM [O-]c1c(Cl)cccc1CNCc1cocn1 ZINC000309488564 632419430 /nfs/dbraw/zinc/41/94/30/632419430.db2.gz HNQZNRFIFDSLCY-UHFFFAOYSA-N -1 1 238.674 2.323 20 10 BECDMM CCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890758319 643342943 /nfs/dbraw/zinc/34/29/43/643342943.db2.gz MWIMIUAILZKYCA-UHFFFAOYSA-N -1 1 213.664 2.072 20 10 BECDMM C[C@H]1CCN1Cc1c(F)ccc(F)c1[O-] ZINC001139685726 961244943 /nfs/dbraw/zinc/24/49/43/961244943.db2.gz VCCXHBNVPDQQST-ZETCQYMHSA-N -1 1 213.227 2.265 20 10 BECDMM [O-]c1ccc(F)c(Cl)c1CN1CCOCC1 ZINC001237121177 979820926 /nfs/dbraw/zinc/82/09/26/979820926.db2.gz KOMLGAHCQPYPPC-UHFFFAOYSA-N -1 1 245.681 2.017 20 10 BECDMM C[C@H]1CC(=O)CCN1Cc1c([O-])cccc1F ZINC001137831649 967821102 /nfs/dbraw/zinc/82/11/02/967821102.db2.gz IMWWPCHHXHGLHF-VIFPVBQESA-N -1 1 237.274 2.085 20 10 BECDMM Cc1ccoc1C=C1SC(=S)[N-]C1=O ZINC000742345943 968949601 /nfs/dbraw/zinc/94/96/01/968949601.db2.gz FKSBSYYXCBLTLD-QPJJXVBHSA-N -1 1 225.294 2.077 20 10 BECDMM CCC[N@H+](CC)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231559892 977629462 /nfs/dbraw/zinc/62/94/62/977629462.db2.gz KIYNASXVYFWYCH-UHFFFAOYSA-N -1 1 237.299 2.322 20 10 BECDMM CCC[N@@H+](CC)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231559892 977629476 /nfs/dbraw/zinc/62/94/76/977629476.db2.gz KIYNASXVYFWYCH-UHFFFAOYSA-N -1 1 237.299 2.322 20 10 BECDMM C[C@@H]1CN(Cc2c([O-])ccc(F)c2F)C[C@@H]1F ZINC001233332608 978562437 /nfs/dbraw/zinc/56/24/37/978562437.db2.gz QUOKBKIKRDFSAQ-XCBNKYQSSA-N -1 1 245.244 2.460 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1OC1CC=CC1 ZINC001234474007 978844999 /nfs/dbraw/zinc/84/49/99/978844999.db2.gz MUJFDRLGKBJOGB-UHFFFAOYSA-N -1 1 234.251 2.398 20 10 BECDMM CC[C@@H](C)Oc1cc([O-])c(O)cc1C(C)=O ZINC001234474126 978845244 /nfs/dbraw/zinc/84/52/44/978845244.db2.gz ODFWXSJEJXKIFH-SSDOTTSWSA-N -1 1 224.256 2.478 20 10 BECDMM CCCOC1CN(Cc2c([O-])cccc2F)C1 ZINC001137837878 990855039 /nfs/dbraw/zinc/85/50/39/990855039.db2.gz XZZKKNRGAVALDS-UHFFFAOYSA-N -1 1 239.290 2.142 20 10 BECDMM [O-]c1cccc(F)c1CN1C[C@@H](F)[C@@H](F)C1 ZINC001137833196 990855387 /nfs/dbraw/zinc/85/53/87/990855387.db2.gz WOVKFNOIAWGUQO-AOOOYVTPSA-N -1 1 231.217 2.023 20 10 BECDMM [O-]c1cccc(Cl)c1CN1CCCO1 ZINC001140338037 991611568 /nfs/dbraw/zinc/61/15/68/991611568.db2.gz SBYYDJYKLPFVOO-UHFFFAOYSA-N -1 1 213.664 2.183 20 10 BECDMM [O-]c1cc(Cl)ccc1CN1CC(F)(F)C1 ZINC001140461781 991644781 /nfs/dbraw/zinc/64/47/81/991644781.db2.gz ULDQJZOGTDONNG-UHFFFAOYSA-N -1 1 233.645 2.497 20 10 BECDMM CC(C)(C)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000294878189 385907063 /nfs/dbraw/zinc/90/70/63/385907063.db2.gz PVOROCQRZJVCIC-UHFFFAOYSA-N -1 1 241.262 2.013 20 10 BECDMM Oc1c(F)cccc1C[N@@H+]1CCC[C@@H]1CF ZINC000293824676 386884523 /nfs/dbraw/zinc/88/45/23/386884523.db2.gz AHITWMHFNKNKBJ-SNVBAGLBSA-N -1 1 227.254 2.465 20 10 BECDMM C[C@H](NCc1ccon1)c1c([O-])cccc1F ZINC000886536191 592251325 /nfs/dbraw/zinc/25/13/25/592251325.db2.gz CNFKOSOJLJBROU-QMMMGPOBSA-N -1 1 236.246 2.370 20 10 BECDMM C[C@H]([NH2+]CCC(=O)[O-])c1cc(Cl)ccc1[O-] ZINC001603248008 979414578 /nfs/dbraw/zinc/41/45/78/979414578.db2.gz RYELLSOZTWBYRC-ZETCQYMHSA-N -1 1 243.690 2.171 20 10 BECDMM C[N@H+](CC(=O)[O-])Cc1ccc2ccccc2c1[O-] ZINC001610916340 970787216 /nfs/dbraw/zinc/78/72/16/970787216.db2.gz YEXKDAPISCHFEO-UHFFFAOYSA-N -1 1 245.278 2.062 20 10 BECDMM C[N@@H+](CC(=O)[O-])Cc1ccc2ccccc2c1[O-] ZINC001610916340 970787229 /nfs/dbraw/zinc/78/72/29/970787229.db2.gz YEXKDAPISCHFEO-UHFFFAOYSA-N -1 1 245.278 2.062 20 10 BECDMM [O-]c1cccc(F)c1CN1CC(F)(C2CC2)C1 ZINC001137831947 967824126 /nfs/dbraw/zinc/82/41/26/967824126.db2.gz UFDQTJJQTJQQMX-UHFFFAOYSA-N -1 1 239.265 2.465 20 10 BECDMM O=C([O-])c1ccc(C[N@@H+]2CCC3(CC3)C2)c([O-])c1 ZINC001231450788 977592917 /nfs/dbraw/zinc/59/29/17/977592917.db2.gz UZPLEHAZKMPXEZ-UHFFFAOYSA-N -1 1 247.294 2.076 20 10 BECDMM O=C([O-])c1ccc(C[N@H+]2CCC3(CC3)C2)c([O-])c1 ZINC001231450788 977592923 /nfs/dbraw/zinc/59/29/23/977592923.db2.gz UZPLEHAZKMPXEZ-UHFFFAOYSA-N -1 1 247.294 2.076 20 10 BECDMM C[N@@H+](Cc1ccc(C(=O)[O-])cc1[O-])CC1CCC1 ZINC001231452433 977596045 /nfs/dbraw/zinc/59/60/45/977596045.db2.gz PAOOCXUYVCWTRW-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM C[N@H+](Cc1ccc(C(=O)[O-])cc1[O-])CC1CCC1 ZINC001231452433 977596048 /nfs/dbraw/zinc/59/60/48/977596048.db2.gz PAOOCXUYVCWTRW-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM CC[C@H](C)NC(=O)c1ccc(O)c([O-])c1Cl ZINC001193236561 981278124 /nfs/dbraw/zinc/27/81/24/981278124.db2.gz HWEHKQLRHIEFBO-LURJTMIESA-N -1 1 243.690 2.280 20 10 BECDMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)o1 ZINC000209384616 988915019 /nfs/dbraw/zinc/91/50/19/988915019.db2.gz YAXAWZGBXRLXLG-YWEYNIOJSA-N -1 1 239.321 2.385 20 10 BECDMM C[C@H](NCc1cc(F)c(F)cc1[O-])C(F)F ZINC001308914416 991210290 /nfs/dbraw/zinc/21/02/90/991210290.db2.gz ODXKXMOEQPFDJL-YFKPBYRVSA-N -1 1 237.196 2.414 20 10 BECDMM CN(Cc1c(O)cccc1Cl)[C@@H]1CCOC1 ZINC000132773256 384250880 /nfs/dbraw/zinc/25/08/80/384250880.db2.gz OZBPXOUEZROVPA-SECBINFHSA-N -1 1 241.718 2.266 20 10 BECDMM CCC[C@@H](C)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000823564663 587231458 /nfs/dbraw/zinc/23/14/58/587231458.db2.gz ZKICCYFACWZAOW-SSDOTTSWSA-N -1 1 241.262 2.155 20 10 BECDMM CC[C@@H](C)CO[N-]C(=O)C1=CC(=O)CS1 ZINC000832732406 587680849 /nfs/dbraw/zinc/68/08/49/587680849.db2.gz GTSAEEQPIOYNMH-SSDOTTSWSA-N -1 1 229.301 2.161 20 10 BECDMM O=C([O-])CCC[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000037418372 597264712 /nfs/dbraw/zinc/26/47/12/597264712.db2.gz YALSGACSYNQLIZ-UHFFFAOYSA-N -1 1 243.690 2.000 20 10 BECDMM [O-]c1ccc(Cl)c(F)c1CNc1nnco1 ZINC000309475962 633135791 /nfs/dbraw/zinc/13/57/91/633135791.db2.gz BYGZFPQZDXYHGO-UHFFFAOYSA-N -1 1 243.625 2.180 20 10 BECDMM CCc1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000155137165 711880187 /nfs/dbraw/zinc/88/01/87/711880187.db2.gz RPJPHNSCOKZCMF-VMPITWQZSA-N -1 1 239.321 2.331 20 10 BECDMM [O-]c1ccc(F)c(Cl)c1CN1CCCO1 ZINC001237119082 979821209 /nfs/dbraw/zinc/82/12/09/979821209.db2.gz AKKRKKRRHWYEBV-UHFFFAOYSA-N -1 1 231.654 2.322 20 10 BECDMM O=C1CCCN(Cc2c([O-])cccc2F)CC1 ZINC001137833292 967833988 /nfs/dbraw/zinc/83/39/88/967833988.db2.gz ZZMVRGRFHZBHNY-UHFFFAOYSA-N -1 1 237.274 2.086 20 10 BECDMM CC[C@@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450513 977590642 /nfs/dbraw/zinc/59/06/42/977590642.db2.gz SNELXEVTUVVBBK-SECBINFHSA-N -1 1 237.299 2.321 20 10 BECDMM CC[C@@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450513 977590650 /nfs/dbraw/zinc/59/06/50/977590650.db2.gz SNELXEVTUVVBBK-SECBINFHSA-N -1 1 237.299 2.321 20 10 BECDMM C[N@H+](CCC1CC1)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231566359 977633842 /nfs/dbraw/zinc/63/38/42/977633842.db2.gz ZMZRZPMKMOOQJZ-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM C[N@@H+](CCC1CC1)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231566359 977633854 /nfs/dbraw/zinc/63/38/54/977633854.db2.gz ZMZRZPMKMOOQJZ-UHFFFAOYSA-N -1 1 249.310 2.322 20 10 BECDMM CN(CCF)Cc1c([O-])ccc(F)c1F ZINC001233336425 978568138 /nfs/dbraw/zinc/56/81/38/978568138.db2.gz LCWSCDCEJRMGDX-UHFFFAOYSA-N -1 1 219.206 2.072 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H]1C=CCC1 ZINC001234476629 978847205 /nfs/dbraw/zinc/84/72/05/978847205.db2.gz NDSFBNQLPSUEJL-SECBINFHSA-N -1 1 234.251 2.398 20 10 BECDMM COc1ccc(CN(C)CCF)c([O-])c1Cl ZINC001236818604 979743824 /nfs/dbraw/zinc/74/38/24/979743824.db2.gz PILQTZMUOYGXBW-UHFFFAOYSA-N -1 1 247.697 2.456 20 10 BECDMM CC(=O)CN(C)Cc1cc(F)c(Cl)cc1[O-] ZINC001237934228 980114263 /nfs/dbraw/zinc/11/42/63/980114263.db2.gz JFWOTQYWNDPIAI-UHFFFAOYSA-N -1 1 245.681 2.206 20 10 BECDMM CN(Cc1cc(F)c(Cl)cc1[O-])C1COC1 ZINC001237938012 980114390 /nfs/dbraw/zinc/11/43/90/980114390.db2.gz WQFHNGWJXADVDN-UHFFFAOYSA-N -1 1 245.681 2.015 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])[C@@H]1C[C@H]1F ZINC001123983983 990721487 /nfs/dbraw/zinc/72/14/87/990721487.db2.gz QFSNPZORRWDZQV-VXNVDRBHSA-N -1 1 243.665 2.020 20 10 BECDMM [O-]c1c(Cl)cccc1CNc1ncccn1 ZINC001613056914 1170470422 /nfs/dbraw/zinc/47/04/22/1170470422.db2.gz QLMALDKEJOPCJI-UHFFFAOYSA-N -1 1 235.674 2.448 20 10 BECDMM CC[C@H](C)CO[N-]C(=O)C1=CC(=O)CS1 ZINC000832732407 587680943 /nfs/dbraw/zinc/68/09/43/587680943.db2.gz GTSAEEQPIOYNMH-ZETCQYMHSA-N -1 1 229.301 2.161 20 10 BECDMM Cc1cccc(O)c1C[N@@H+](C)Cc1nccn1C ZINC000877168943 590295717 /nfs/dbraw/zinc/29/57/17/590295717.db2.gz ADECCPPMWJGFDW-UHFFFAOYSA-N -1 1 245.326 2.066 20 10 BECDMM Oc1cccc2c1C[N@H+](CC1(F)CC1)C2 ZINC000877702817 590395948 /nfs/dbraw/zinc/39/59/48/590395948.db2.gz IUAMELQGRQYQKL-UHFFFAOYSA-N -1 1 207.248 2.210 20 10 BECDMM CCn1cc(C[N@@H+]2Cc3cccc(O)c3C2)cn1 ZINC000877702755 590396693 /nfs/dbraw/zinc/39/66/93/590396693.db2.gz GJPJZQBXNNFWKI-UHFFFAOYSA-N -1 1 243.310 2.124 20 10 BECDMM CC(C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890757509 643343253 /nfs/dbraw/zinc/34/32/53/643343253.db2.gz GMRMAOAZQMQMNW-UHFFFAOYSA-N -1 1 227.691 2.318 20 10 BECDMM CC[C@H](C)[N@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231564121 977637169 /nfs/dbraw/zinc/63/71/69/977637169.db2.gz VPEITVMTLRAHFK-VIFPVBQESA-N -1 1 237.299 2.321 20 10 BECDMM CC[C@H](C)[N@@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231564121 977637178 /nfs/dbraw/zinc/63/71/78/977637178.db2.gz VPEITVMTLRAHFK-VIFPVBQESA-N -1 1 237.299 2.321 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1CC(C(F)F)C1 ZINC001233336393 978566530 /nfs/dbraw/zinc/56/65/30/978566530.db2.gz KFYKCRUZJSFXJK-UHFFFAOYSA-N -1 1 249.207 2.367 20 10 BECDMM CC[C@@H](C)[N@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231564119 977637391 /nfs/dbraw/zinc/63/73/91/977637391.db2.gz VPEITVMTLRAHFK-SECBINFHSA-N -1 1 237.299 2.321 20 10 BECDMM CC[C@@H](C)[N@@H+](C)Cc1cc(C(=O)[O-])ccc1[O-] ZINC001231564119 977637401 /nfs/dbraw/zinc/63/74/01/977637401.db2.gz VPEITVMTLRAHFK-SECBINFHSA-N -1 1 237.299 2.321 20 10 BECDMM [O-]c1cccc(F)c1CN1CCCCO1 ZINC001137832011 990855517 /nfs/dbraw/zinc/85/55/17/990855517.db2.gz WXFYZFHWKBBGPJ-UHFFFAOYSA-N -1 1 211.236 2.059 20 10 BECDMM [O-]c1c(F)cccc1CN1CCCCO1 ZINC001138122587 990883787 /nfs/dbraw/zinc/88/37/87/990883787.db2.gz ORZWQVXOEAPBNH-UHFFFAOYSA-N -1 1 211.236 2.059 20 10 BECDMM CC1CN(Cc2c(F)ccc(F)c2[O-])C1 ZINC001139685571 991316376 /nfs/dbraw/zinc/31/63/76/991316376.db2.gz OILIJTTVLNWLNY-UHFFFAOYSA-N -1 1 213.227 2.122 20 10 BECDMM CCCN(CC)C(=O)c1c([O-])c(O)ccc1F ZINC000294841284 169117237 /nfs/dbraw/zinc/11/72/37/169117237.db2.gz MNAOAZJHHUAPPN-UHFFFAOYSA-N -1 1 241.262 2.109 20 10 BECDMM CC(C)CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276737059 386370033 /nfs/dbraw/zinc/37/00/33/386370033.db2.gz UPBRRTLEYBYOMR-UHFFFAOYSA-N -1 1 241.262 2.013 20 10 BECDMM CO[C@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000226562462 386334430 /nfs/dbraw/zinc/33/44/30/386334430.db2.gz NXRVQKUWVAAYCG-NSHDSACASA-N -1 1 239.290 2.142 20 10 BECDMM C[C@H]1C[C@@H]1C(=O)NCc1cccc(Cl)c1[O-] ZINC000890756419 582535347 /nfs/dbraw/zinc/53/53/47/582535347.db2.gz CXVSLENZNLLFCA-CBAPKCEASA-N -1 1 239.702 2.318 20 10 BECDMM C[C@@H]1C[C@@H]1C(=O)NCc1cccc(Cl)c1[O-] ZINC000890756413 582535335 /nfs/dbraw/zinc/53/53/35/582535335.db2.gz CXVSLENZNLLFCA-APPZFPTMSA-N -1 1 239.702 2.318 20 10 BECDMM CC(C)NC(=O)NCc1cccc(Cl)c1[O-] ZINC000891402104 582678150 /nfs/dbraw/zinc/67/81/50/582678150.db2.gz OFIUWDPZCPMBKT-UHFFFAOYSA-N -1 1 242.706 2.253 20 10 BECDMM [O-]c1c(F)cccc1CNC1(C(F)F)CC1 ZINC000309502525 633182484 /nfs/dbraw/zinc/18/24/84/633182484.db2.gz MBZNZECYFVBONM-UHFFFAOYSA-N -1 1 231.217 2.419 20 10 BECDMM C[C@@H]1CN(Cc2cc(F)c(F)cc2[O-])C[C@@H]1F ZINC001142508513 961468376 /nfs/dbraw/zinc/46/83/76/961468376.db2.gz BKNAWMQSRJXNET-HQJQHLMTSA-N -1 1 245.244 2.460 20 10 BECDMM CC[N@H+](Cc1ccc(C(=O)[O-])cc1[O-])C(C)C ZINC001231446243 977589542 /nfs/dbraw/zinc/58/95/42/977589542.db2.gz FXUCVLHSKVMSAF-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM CC[N@@H+](Cc1ccc(C(=O)[O-])cc1[O-])C(C)C ZINC001231446243 977589550 /nfs/dbraw/zinc/58/95/50/977589550.db2.gz FXUCVLHSKVMSAF-UHFFFAOYSA-N -1 1 237.299 2.321 20 10 BECDMM [O-]c1cccc(F)c1CN1CCn2cccc2C1 ZINC001137837780 967899872 /nfs/dbraw/zinc/89/98/72/967899872.db2.gz USLDDOMNUJEHQU-UHFFFAOYSA-N -1 1 246.285 2.349 20 10 BECDMM C[C@@H]1CCCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231448980 977589918 /nfs/dbraw/zinc/58/99/18/977589918.db2.gz TZRGKOXTRGHIKY-SNVBAGLBSA-N -1 1 249.310 2.465 20 10 BECDMM C[C@@H]1CCCC[N@H+]1Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231448980 977589927 /nfs/dbraw/zinc/58/99/27/977589927.db2.gz TZRGKOXTRGHIKY-SNVBAGLBSA-N -1 1 249.310 2.465 20 10 BECDMM C[C@H]1CCC[N@H+](Cc2ccc(C(=O)[O-])cc2[O-])C1 ZINC001231448275 977593606 /nfs/dbraw/zinc/59/36/06/977593606.db2.gz BGEYPWOLGBJVJX-JTQLQIEISA-N -1 1 249.310 2.322 20 10 BECDMM C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2[O-])C1 ZINC001231448275 977593609 /nfs/dbraw/zinc/59/36/09/977593609.db2.gz BGEYPWOLGBJVJX-JTQLQIEISA-N -1 1 249.310 2.322 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1CCCCO1 ZINC001233332031 978562830 /nfs/dbraw/zinc/56/28/30/978562830.db2.gz VIYAIIPUAZSELG-UHFFFAOYSA-N -1 1 229.226 2.198 20 10 BECDMM [O-]c1ccc(F)c(F)c1CN1C[C@@H](F)[C@H](F)C1 ZINC001233332691 978565574 /nfs/dbraw/zinc/56/55/74/978565574.db2.gz UPJDOSLAWNJHOG-RKDXNWHRSA-N -1 1 249.207 2.162 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])[C@@H]1C[C@@H]1F ZINC001123983980 990721955 /nfs/dbraw/zinc/72/19/55/990721955.db2.gz QFSNPZORRWDZQV-APPZFPTMSA-N -1 1 243.665 2.020 20 10 BECDMM [O-]c1c(F)ccc(F)c1CN1CC=CC1 ZINC001139685736 991319461 /nfs/dbraw/zinc/31/94/61/991319461.db2.gz VMCYQIGZCHUSOO-UHFFFAOYSA-N -1 1 211.211 2.042 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])NC1CC1 ZINC001262382957 992872765 /nfs/dbraw/zinc/87/27/65/992872765.db2.gz KJRFYSNIJRUMQC-UHFFFAOYSA-N -1 1 240.690 2.007 20 10 BECDMM CO[C@@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000226562457 386334008 /nfs/dbraw/zinc/33/40/08/386334008.db2.gz NXRVQKUWVAAYCG-LLVKDONJSA-N -1 1 239.290 2.142 20 10 BECDMM CCCCN(C)C(=O)c1c([O-])c(O)ccc1F ZINC000276517550 386339326 /nfs/dbraw/zinc/33/93/26/386339326.db2.gz GADGBWRLOYQDCP-UHFFFAOYSA-N -1 1 241.262 2.109 20 10 BECDMM O=C(CCF)NCc1cccc(Cl)c1[O-] ZINC000890761417 582536488 /nfs/dbraw/zinc/53/64/88/582536488.db2.gz RCMSHXLOQHTMSM-UHFFFAOYSA-N -1 1 231.654 2.021 20 10 BECDMM C[C@H](NCc1cocn1)c1c([O-])cccc1F ZINC000886573913 592264700 /nfs/dbraw/zinc/26/47/00/592264700.db2.gz CDKMKSXCTOWZMD-QMMMGPOBSA-N -1 1 236.246 2.370 20 10 BECDMM CCc1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000177634740 632854603 /nfs/dbraw/zinc/85/46/03/632854603.db2.gz RPJPHNSCOKZCMF-YVMONPNESA-N -1 1 239.321 2.331 20 10 BECDMM CCC[N@H+](CC)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231446451 977590195 /nfs/dbraw/zinc/59/01/95/977590195.db2.gz JCBIEKVPRUEVJP-UHFFFAOYSA-N -1 1 237.299 2.322 20 10 BECDMM CCC[N@@H+](CC)Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231446451 977590204 /nfs/dbraw/zinc/59/02/04/977590204.db2.gz JCBIEKVPRUEVJP-UHFFFAOYSA-N -1 1 237.299 2.322 20 10 BECDMM CC(=O)CN(C)Cc1cccc(Cl)c1[O-] ZINC001231909645 977791774 /nfs/dbraw/zinc/79/17/74/977791774.db2.gz GUPZTJLNQOEEMC-UHFFFAOYSA-N -1 1 227.691 2.066 20 10 BECDMM [O-]c1cc(Cl)ccc1CN1CC(F)C1 ZINC001140461858 958488950 /nfs/dbraw/zinc/48/89/50/958488950.db2.gz VXLAWTKMIFEWAO-UHFFFAOYSA-N -1 1 215.655 2.199 20 10 BECDMM CCc1nnc(-c2ccc(O)c([O-])c2Cl)o1 ZINC001255144367 969950674 /nfs/dbraw/zinc/95/06/74/969950674.db2.gz BBMDPDHRQFMXJD-UHFFFAOYSA-N -1 1 240.646 2.364 20 10 BECDMM C[C@@H]([NH2+]Cc1ccc2ccccc2c1[O-])C(=O)[O-] ZINC001594206729 987830806 /nfs/dbraw/zinc/83/08/06/987830806.db2.gz VAQUUCKRBRUIJY-SECBINFHSA-N -1 1 245.278 2.108 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])C1(F)CC1 ZINC000890760843 582536947 /nfs/dbraw/zinc/53/69/47/582536947.db2.gz ASUSDJDMUSXLEM-UHFFFAOYSA-N -1 1 243.665 2.164 20 10 BECDMM CC1(C(=O)NCc2cccc(Cl)c2[O-])CC1 ZINC000890760728 582536524 /nfs/dbraw/zinc/53/65/24/582536524.db2.gz YAAQJAXRPIUHMQ-UHFFFAOYSA-N -1 1 239.702 2.462 20 10 BECDMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)o1 ZINC000006456366 635381463 /nfs/dbraw/zinc/38/14/63/635381463.db2.gz YAXAWZGBXRLXLG-XBXARRHUSA-N -1 1 239.321 2.385 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])C1CCC1 ZINC000890758839 643343630 /nfs/dbraw/zinc/34/36/30/643343630.db2.gz XZVHKGSCSDBSCH-UHFFFAOYSA-N -1 1 239.702 2.462 20 10 BECDMM [O-]c1cc(O)c(CN2CC(F)(F)C2)cc1Cl ZINC001232259882 977967214 /nfs/dbraw/zinc/96/72/14/977967214.db2.gz MSFSUDRKAMUYCV-UHFFFAOYSA-N -1 1 249.644 2.202 20 10 BECDMM CCN(CC)C(=O)c1ccc(O)c([O-])c1Cl ZINC001193210447 981270453 /nfs/dbraw/zinc/27/04/53/981270453.db2.gz ZZVICPLNHPYNOF-UHFFFAOYSA-N -1 1 243.690 2.233 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1CC(F)(F)C1 ZINC001142509152 964344033 /nfs/dbraw/zinc/34/40/33/964344033.db2.gz YTVIXSMTUBFXDK-UHFFFAOYSA-N -1 1 235.180 2.121 20 10 BECDMM [O-]c1cc(F)c(F)cc1CN1C[C@@H](F)[C@H](F)C1 ZINC001142509108 964346938 /nfs/dbraw/zinc/34/69/38/964346938.db2.gz XBQALDCAZBGWJA-NXEZZACHSA-N -1 1 249.207 2.162 20 10 BECDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H]1C[C@H]2C[C@H]2C1 ZINC001234474046 978844842 /nfs/dbraw/zinc/84/48/42/978844842.db2.gz NHYUQECNXOVLAX-ILWJIGKKSA-N -1 1 248.278 2.478 20 10 BECDMM C[C@@H]([NH2+]CCC(=O)[O-])c1cc(Cl)ccc1[O-] ZINC001603248007 979413131 /nfs/dbraw/zinc/41/31/31/979413131.db2.gz RYELLSOZTWBYRC-SSDOTTSWSA-N -1 1 243.690 2.171 20 10 BECDMM COc1cc([O-])c(CN2CCCO2)c(Cl)c1 ZINC001236798127 979741890 /nfs/dbraw/zinc/74/18/90/979741890.db2.gz LRWQROYSEQYZBT-UHFFFAOYSA-N -1 1 243.690 2.192 20 10 BECDMM CC(=O)CN(C)Cc1c([O-])ccc(F)c1Cl ZINC001237120980 979820787 /nfs/dbraw/zinc/82/07/87/979820787.db2.gz JSSADEGNARTZPY-UHFFFAOYSA-N -1 1 245.681 2.206 20 10 BECDMM CC(C)N(C)C(=O)c1ccc(O)c([O-])c1Cl ZINC001193208973 981268719 /nfs/dbraw/zinc/26/87/19/981268719.db2.gz CVXNKBAVIBEHAZ-UHFFFAOYSA-N -1 1 243.690 2.232 20 10 BECDMM O=C(NCc1cccc(Cl)c1[O-])[C@H]1C[C@@H]1F ZINC001123983981 990723214 /nfs/dbraw/zinc/72/32/14/990723214.db2.gz QFSNPZORRWDZQV-CBAPKCEASA-N -1 1 243.665 2.020 20 10 BECDMM [O-]c1cccc(F)c1CN1Cc2cccnc2C1 ZINC001137831889 990857855 /nfs/dbraw/zinc/85/78/55/990857855.db2.gz RBLMFXIKNYWTMU-UHFFFAOYSA-N -1 1 244.269 2.442 20 10 BECDMM [O-]c1c(CN2CCSCC2)ccc(F)c1F ZINC000876561274 590215158 /nfs/dbraw/zinc/21/51/58/590215158.db2.gz QAKRWPTXNVJRNC-UHFFFAOYSA-N -1 1 245.294 2.219 20 10 BECDMM [O-]c1c(Cl)cccc1CNCc1ccon1 ZINC000162869602 633041258 /nfs/dbraw/zinc/04/12/58/633041258.db2.gz GKHKHEICOBIMDO-UHFFFAOYSA-N -1 1 238.674 2.323 20 10 BECDMM CSCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890758215 643343436 /nfs/dbraw/zinc/34/34/36/643343436.db2.gz LVNHTBQHVLVMEL-UHFFFAOYSA-N -1 1 245.731 2.025 20 10 BECDMM