smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)C(=O)[C@@H]1C=CCC=C1C2=O ZINC000105904330 178944347 /nfs/dbraw/zinc/94/43/47/178944347.db2.gz MVAHBZKKQANYBZ-GHMZBOCLSA-N 0 1 224.259 2.732 10 10 BFCEMN [O-]c1ccc2ccccc2c1C[NH2+]C1CC1 ZINC000022210051 183284449 /nfs/dbraw/zinc/28/44/49/183284449.db2.gz FKYWPUOPZRJTOW-UHFFFAOYSA-N 0 1 213.280 2.797 10 10 BFCEMN C[C@@H]1C[NH2+][C@H](c2cc(Cl)ccc2[O-])C1 ZINC000003705276 384022868 /nfs/dbraw/zinc/02/28/68/384022868.db2.gz SODBIXBLSQETCO-XVKPBYJWSA-N 0 1 211.692 2.716 10 10 BFCEMN CCOC(=O)c1sc(C(F)(F)F)cc1O ZINC000073635809 170310967 /nfs/dbraw/zinc/31/09/67/170310967.db2.gz KVYQXGJEQXNMDJ-UHFFFAOYSA-N 0 1 240.202 2.649 10 10 BFCEMN C[C@H]1C[C@@H]1[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000052271269 177350222 /nfs/dbraw/zinc/35/02/22/177350222.db2.gz VIRYPQQNJQHRLI-XVKPBYJWSA-N 0 1 211.692 2.544 10 10 BFCEMN Cc1cc([C@H]([NH3+])CC(C)C)c([O-])cc1F ZINC000757133857 582510331 /nfs/dbraw/zinc/51/03/31/582510331.db2.gz ZOJBJUUWRJONIM-LLVKDONJSA-N 0 1 211.280 2.886 10 10 BFCEMN Cc1cc([C@@H]2CCC[NH2+]2)c([O-])cc1Cl ZINC000072202027 178239875 /nfs/dbraw/zinc/23/98/75/178239875.db2.gz NEUNJLMZJNEZOK-JTQLQIEISA-N 0 1 211.692 2.779 10 10 BFCEMN C[C@H]1C[NH2+][C@@H](c2cc(Cl)ccc2[O-])C1 ZINC000003705279 342736898 /nfs/dbraw/zinc/73/68/98/342736898.db2.gz SODBIXBLSQETCO-GMSGAONNSA-N 0 1 211.692 2.716 10 10 BFCEMN Cc1ccc(F)c([C@H]2CCCC[NH2+]2)c1[O-] ZINC000214983790 342924332 /nfs/dbraw/zinc/92/43/32/342924332.db2.gz DECNUYTXZDXEAG-SNVBAGLBSA-N 0 1 209.264 2.654 10 10 BFCEMN CCc1n[nH]c(C2CCOCC2)c1CN=[N+]=[N-] ZINC000409440955 343854670 /nfs/dbraw/zinc/85/46/70/343854670.db2.gz OSIFNJZGKCFPQT-UHFFFAOYSA-N 0 1 235.291 2.676 10 10 BFCEMN CC[C@@H](c1ccccc1O)[N@H+]1CCOC[C@@H](C)C1 ZINC000377550562 346650889 /nfs/dbraw/zinc/65/08/89/346650889.db2.gz PMVNFTGYVDCZQU-JSGCOSHPSA-N 0 1 249.354 2.812 10 10 BFCEMN OC1(C2=CC=CCC2=S)CCCCC1 ZINC000584607293 358268166 /nfs/dbraw/zinc/26/81/66/358268166.db2.gz QODNBODNQZZLIW-UHFFFAOYSA-N 0 1 208.326 2.938 10 10 BFCEMN [NH3+][C@H](CC(F)(F)F)c1ccc2[nH]ccc2c1[O-] ZINC000089204345 383946803 /nfs/dbraw/zinc/94/68/03/383946803.db2.gz ORRRSXKUHFNADE-MRVPVSSYSA-N 0 1 244.216 2.826 10 10 BFCEMN CC(C)[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204418 167422955 /nfs/dbraw/zinc/42/29/55/167422955.db2.gz SAOOEKCYPRLJQN-LLVKDONJSA-N 0 1 204.273 2.529 10 10 BFCEMN C[C@H]1C[C@@H]1[NH2+]Cc1c([O-])cccc1Cl ZINC000083552405 177349999 /nfs/dbraw/zinc/34/99/99/177349999.db2.gz DWRXAZYIWKAYHN-XVKPBYJWSA-N 0 1 211.692 2.544 10 10 BFCEMN C[C@H]1C[C@H]1[NH2+]Cc1c([O-])cccc1Cl ZINC000083552408 177385906 /nfs/dbraw/zinc/38/59/06/177385906.db2.gz DWRXAZYIWKAYHN-OIBJUYFYSA-N 0 1 211.692 2.544 10 10 BFCEMN Cc1cc([C@@H]([NH3+])C(C)(C)C)c([O-])cc1F ZINC000757146438 586429005 /nfs/dbraw/zinc/42/90/05/586429005.db2.gz UOHWPGNAOCNBMS-LLVKDONJSA-N 0 1 211.280 2.886 10 10 BFCEMN CCN(c1ccncc1)c1ccc(N)cc1 ZINC000238265951 343253508 /nfs/dbraw/zinc/25/35/08/343253508.db2.gz JMFBVSVPWSVVRJ-UHFFFAOYSA-N 0 1 213.284 2.822 10 10 BFCEMN [N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@@H]1N=[N+]=[N-] ZINC000021984487 188271373 /nfs/dbraw/zinc/27/13/73/188271373.db2.gz SJTPNWLLDKCASW-PHIMTYICSA-N 0 1 243.274 2.860 10 10 BFCEMN Oc1c(O)c(Cl)c(Cl)c(Cl)c1O ZINC000002002256 359681004 /nfs/dbraw/zinc/68/10/04/359681004.db2.gz CJQALGPVJPPULG-UHFFFAOYSA-N 0 1 229.446 2.764 10 10 BFCEMN CC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000019519514 170124486 /nfs/dbraw/zinc/12/44/86/170124486.db2.gz AQHZINFMOJGETE-UHFFFAOYSA-N 0 1 201.269 2.655 10 10 BFCEMN CCc1n[nH]c(-c2ccncc2)c1CN=[N+]=[N-] ZINC000409441958 343856676 /nfs/dbraw/zinc/85/66/76/343856676.db2.gz VPKKZDQBQAGOSB-UHFFFAOYSA-N 0 1 228.259 2.844 10 10 BFCEMN C[C@@H](c1cc(Br)ccc1[O-])[NH+](C)C ZINC000132502785 345333045 /nfs/dbraw/zinc/33/30/45/345333045.db2.gz ZSHUSBPPNXNEOX-ZETCQYMHSA-N 0 1 244.132 2.777 10 10 BFCEMN CC[C@@H](c1ccccc1O)[N@H+]1CCOC[C@H](C)C1 ZINC000377550563 346650854 /nfs/dbraw/zinc/65/08/54/346650854.db2.gz PMVNFTGYVDCZQU-OCCSQVGLSA-N 0 1 249.354 2.812 10 10 BFCEMN C[C@@H]1C[C@H]1[NH2+]Cc1c([O-])cccc1Cl ZINC000083552407 491126502 /nfs/dbraw/zinc/12/65/02/491126502.db2.gz DWRXAZYIWKAYHN-GMSGAONNSA-N 0 1 211.692 2.544 10 10 BFCEMN C[C@H](c1cc(Br)ccc1[O-])[NH+](C)C ZINC000132502994 371841008 /nfs/dbraw/zinc/84/10/08/371841008.db2.gz ZSHUSBPPNXNEOX-SSDOTTSWSA-N 0 1 244.132 2.777 10 10 BFCEMN [O-]c1ccc(Br)cc1[C@@H]1CCC[NH2+]1 ZINC000072202748 183267650 /nfs/dbraw/zinc/26/76/50/183267650.db2.gz UUSBTLBYOFJTKA-VIFPVBQESA-N 0 1 242.116 2.579 10 10 BFCEMN CC(C)[C@@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000084554255 636047500 /nfs/dbraw/zinc/04/75/00/636047500.db2.gz RWZAIJHVWWDROR-SNVBAGLBSA-N 0 1 244.132 2.811 10 10 BFCEMN Cc1cc([O-])c([C@H]2CCC[NH2+]2)cc1Cl ZINC000072202032 178196467 /nfs/dbraw/zinc/19/64/67/178196467.db2.gz ISVRUCASVKJBEA-SNVBAGLBSA-N 0 1 211.692 2.779 10 10 BFCEMN Cc1cc([O-])c([C@@H]2CCC[NH2+]2)cc1Cl ZINC000072202031 178196921 /nfs/dbraw/zinc/19/69/21/178196921.db2.gz ISVRUCASVKJBEA-JTQLQIEISA-N 0 1 211.692 2.779 10 10 BFCEMN CC[C@@H](c1ccccc1O)[N@H+]1CCCOCC1 ZINC000134187225 358781937 /nfs/dbraw/zinc/78/19/37/358781937.db2.gz QYUPUYURPAQYDJ-ZDUSSCGKSA-N 0 1 235.327 2.566 10 10 BFCEMN CC(C)(C)[NH2+]Cc1c([O-])cccc1Cl ZINC000083551748 491126523 /nfs/dbraw/zinc/12/65/23/491126523.db2.gz GYNKFWMIJBMUIM-UHFFFAOYSA-N 0 1 213.708 2.934 10 10 BFCEMN [NH3+][C@@H](c1cc(Br)ccc1[O-])C1CC1 ZINC000095659918 636053356 /nfs/dbraw/zinc/05/33/56/636053356.db2.gz OKLNVTWPBWCUGX-SNVBAGLBSA-N 0 1 242.116 2.565 10 10 BFCEMN N#[N+][N-]CCN1N=C(c2ccccc2)CC1=O ZINC000409437884 343849421 /nfs/dbraw/zinc/84/94/21/343849421.db2.gz JONIXRKHSOIAAW-UHFFFAOYSA-N 0 1 229.243 2.566 10 10 BFCEMN CC[C@H]([NH2+]C)c1cc(Br)ccc1[O-] ZINC000022211118 343928623 /nfs/dbraw/zinc/92/86/23/343928623.db2.gz VTXJYQIFHMFJFI-VIFPVBQESA-N 0 1 244.132 2.825 10 10 BFCEMN CC[C@@H](c1ccccc1O)[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000211637286 357189788 /nfs/dbraw/zinc/18/97/88/357189788.db2.gz HIWBLMCFHPJBIE-SCRDCRAPSA-N 0 1 247.338 2.707 10 10 BFCEMN [O-]c1cc(Br)ccc1[C@@H]1CCC[NH2+]1 ZINC000072202746 183256878 /nfs/dbraw/zinc/25/68/78/183256878.db2.gz FCKNXPOYFLEVJX-VIFPVBQESA-N 0 1 242.116 2.579 10 10 BFCEMN Oc1cccc(CNCc2ccccc2F)c1O ZINC000041116411 183291350 /nfs/dbraw/zinc/29/13/50/183291350.db2.gz DFLRJYQGVPZXQO-UHFFFAOYSA-N 0 1 247.269 2.527 10 10 BFCEMN CC(C)[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204414 383947270 /nfs/dbraw/zinc/94/72/70/383947270.db2.gz SAOOEKCYPRLJQN-NSHDSACASA-N 0 1 204.273 2.529 10 10 BFCEMN [NH3+][C@H](CCF)c1cc(Br)ccc1[O-] ZINC000575438776 387118482 /nfs/dbraw/zinc/11/84/82/387118482.db2.gz KFMSQWLEAMVXDN-MRVPVSSYSA-N 0 1 248.095 2.514 10 10 BFCEMN Cc1cc([C@@H]([NH3+])CC(C)C)c([O-])cc1F ZINC000757133862 582510563 /nfs/dbraw/zinc/51/05/63/582510563.db2.gz ZOJBJUUWRJONIM-NSHDSACASA-N 0 1 211.280 2.886 10 10 BFCEMN Oc1ccc2c(c1O)C[N@H+](Cc1ccccc1)C2 ZINC000200010519 344596547 /nfs/dbraw/zinc/59/65/47/344596547.db2.gz OHAGPCMMEHVYNR-UHFFFAOYSA-N 0 1 241.290 2.614 10 10 BFCEMN O=C([O-])C1=CC(=NNc2cc[nH+]cc2)C=CC1=O ZINC000584625526 358294337 /nfs/dbraw/zinc/29/43/37/358294337.db2.gz SDXSIUUTHZDMPJ-CCEZHUSRSA-N 0 1 243.222 2.901 10 10 BFCEMN [NH3+][C@H](CC(F)F)c1cc(Cl)ccc1[O-] ZINC000575437458 387107606 /nfs/dbraw/zinc/10/76/06/387107606.db2.gz GBDIAUBSEWKTHU-SSDOTTSWSA-N 0 1 221.634 2.701 10 10 BFCEMN [NH3+][C@@H](CCF)c1cc(Br)ccc1[O-] ZINC000575438408 387129866 /nfs/dbraw/zinc/12/98/66/387129866.db2.gz KFMSQWLEAMVXDN-QMMMGPOBSA-N 0 1 248.095 2.514 10 10 BFCEMN Cc1ccc2c(c1)C(=O)[C@@H]1C=CCC=C1C2=O ZINC000105904326 388594228 /nfs/dbraw/zinc/59/42/28/388594228.db2.gz MVAHBZKKQANYBZ-WDEREUQCSA-N 0 1 224.259 2.732 10 10 BFCEMN CC(=O)Nc1cc(O)cc2ccc(N=N)c(O)c21 ZINC000584645229 490182377 /nfs/dbraw/zinc/18/23/77/490182377.db2.gz ZTCCYIOPEFNQNC-UHFFFAOYSA-N 0 1 245.238 2.872 10 10 BFCEMN C[C@@H]1C[C@@H]1[NH2+]Cc1c([O-])cccc1Cl ZINC000083552403 491126516 /nfs/dbraw/zinc/12/65/16/491126516.db2.gz DWRXAZYIWKAYHN-XCBNKYQSSA-N 0 1 211.692 2.544 10 10 BFCEMN Cc1ccnc(N)c1OCc1ccccc1 ZINC000034183874 187257071 /nfs/dbraw/zinc/25/70/71/187257071.db2.gz VYOWENVFMGQCJP-UHFFFAOYSA-N 0 1 214.268 2.551 10 10 BFCEMN CC(=O)c1ccc([O-])c(C[N@@H+]2CCC[C@@H]2C)c1 ZINC000037911609 187260765 /nfs/dbraw/zinc/26/07/65/187260765.db2.gz PKEKOSMSHKPCNR-JTQLQIEISA-N 0 1 233.311 2.579 10 10 BFCEMN Cc1csc([C@H](N)c2ccc(N(C)C)cc2)n1 ZINC000011737275 179796246 /nfs/dbraw/zinc/79/62/46/179796246.db2.gz GMPMENOMERPBPO-GFCCVEGCSA-N 0 1 247.367 2.566 10 10 BFCEMN COc1ccc(C(O)=CC(C)=S)cc1 ZINC000584611970 358275463 /nfs/dbraw/zinc/27/54/63/358275463.db2.gz URALDINZQYKLQF-XFFZJAGNSA-N 0 1 208.282 2.984 10 10 BFCEMN CCC[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204362 169394042 /nfs/dbraw/zinc/39/40/42/169394042.db2.gz SUZWIQWMYLYNGP-SNVBAGLBSA-N 0 1 204.273 2.673 10 10 BFCEMN C[C@H]1C[NH2+][C@H](c2cc(Cl)ccc2[O-])C1 ZINC000003705277 177286860 /nfs/dbraw/zinc/28/68/60/177286860.db2.gz SODBIXBLSQETCO-XCBNKYQSSA-N 0 1 211.692 2.716 10 10 BFCEMN C[C@H]1C[C@H]1[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000052271274 177385416 /nfs/dbraw/zinc/38/54/16/177385416.db2.gz VIRYPQQNJQHRLI-OIBJUYFYSA-N 0 1 211.692 2.544 10 10 BFCEMN CCC[C@@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000095770918 635490393 /nfs/dbraw/zinc/49/03/93/635490393.db2.gz MYDMBOYMZQNKKU-SECBINFHSA-N 0 1 244.132 2.955 10 10 BFCEMN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000052271266 632114805 /nfs/dbraw/zinc/11/48/05/632114805.db2.gz VIRYPQQNJQHRLI-XCBNKYQSSA-N 0 1 211.692 2.544 10 10 BFCEMN CC(=O)c1ccc([O-])c(C[N@H+]2C[C@H]3CC[C@@H]2C3)c1 ZINC000049716398 188153657 /nfs/dbraw/zinc/15/36/57/188153657.db2.gz MROBAENMQGMRFW-SMDDNHRTSA-N 0 1 245.322 2.579 10 10 BFCEMN [O-]c1ccc(Br)cc1[C@H]1CCC[NH2+]1 ZINC000072202749 183267133 /nfs/dbraw/zinc/26/71/33/183267133.db2.gz UUSBTLBYOFJTKA-SECBINFHSA-N 0 1 242.116 2.579 10 10 BFCEMN CCC[C@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000095760068 635490862 /nfs/dbraw/zinc/49/08/62/635490862.db2.gz MYDMBOYMZQNKKU-VIFPVBQESA-N 0 1 244.132 2.955 10 10 BFCEMN Cc1ccc(F)c([C@@H]2CCCC[NH2+]2)c1[O-] ZINC000214983746 342924442 /nfs/dbraw/zinc/92/44/42/342924442.db2.gz DECNUYTXZDXEAG-JTQLQIEISA-N 0 1 209.264 2.654 10 10 BFCEMN O=c1cc2[nH]cc(-c3ccccc3)[nH+]c-2cc1[O-] ZINC000026271128 183262970 /nfs/dbraw/zinc/26/29/70/183262970.db2.gz DZMKFBCCDVVFPB-UHFFFAOYSA-N 0 1 238.246 2.708 10 10 BFCEMN CCC[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204359 383946327 /nfs/dbraw/zinc/94/63/27/383946327.db2.gz SUZWIQWMYLYNGP-JTQLQIEISA-N 0 1 204.273 2.673 10 10 BFCEMN [NH3+][C@H](CCF)c1ccc(Br)cc1[O-] ZINC000575438976 387121564 /nfs/dbraw/zinc/12/15/64/387121564.db2.gz HOGOTGIFUGSBAR-MRVPVSSYSA-N 0 1 248.095 2.514 10 10 BFCEMN [NH3+][C@H](CF)c1ccc2ccccc2c1[O-] ZINC000757133534 582509993 /nfs/dbraw/zinc/50/99/93/582509993.db2.gz JKQCUYYZEYSWPY-LLVKDONJSA-N 0 1 205.232 2.515 10 10 BFCEMN C[C@@H]1C[C@H]1[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000052271271 632114929 /nfs/dbraw/zinc/11/49/29/632114929.db2.gz VIRYPQQNJQHRLI-GMSGAONNSA-N 0 1 211.692 2.544 10 10 BFCEMN CC(C)[NH+](Cc1cccc(O)c1[O-])C(C)C ZINC000039098603 343382684 /nfs/dbraw/zinc/38/26/84/343382684.db2.gz YSQHHJLQEREHAV-UHFFFAOYSA-N 0 1 223.316 2.717 10 10 BFCEMN CC[C@H](c1ccccc1O)[N@H+]1CCCOCC1 ZINC000134187404 358781587 /nfs/dbraw/zinc/78/15/87/358781587.db2.gz QYUPUYURPAQYDJ-CYBMUJFWSA-N 0 1 235.327 2.566 10 10 BFCEMN CC[C@@H](c1ccccc1O)[N@H+]1CCCO[C@H](C)C1 ZINC000134150891 358781970 /nfs/dbraw/zinc/78/19/70/358781970.db2.gz ZPXYMBQJHNFFEH-OCCSQVGLSA-N 0 1 249.354 2.954 10 10 BFCEMN [NH3+][C@@H](CCF)c1ccc(Br)cc1[O-] ZINC000575439566 387124290 /nfs/dbraw/zinc/12/42/90/387124290.db2.gz HOGOTGIFUGSBAR-QMMMGPOBSA-N 0 1 248.095 2.514 10 10 BFCEMN C[C@@H]1CC[C@H](C)[N@@H+]1Cc1cccc(F)c1[O-] ZINC000706499829 712148035 /nfs/dbraw/zinc/14/80/35/712148035.db2.gz SQUMIQJSYUUXKS-AOOOYVTPSA-N 0 1 223.291 2.904 10 10 BFCEMN CC(C)N(CC1CC1)c1ccc(N)cc1 ZINC000058989231 188183642 /nfs/dbraw/zinc/18/36/42/188183642.db2.gz JNPVAOLQNXHRDP-UHFFFAOYSA-N 0 1 204.317 2.894 10 10 BFCEMN Oc1ccc(CNCc2cccc(F)c2)cc1O ZINC000020473448 183270094 /nfs/dbraw/zinc/27/00/94/183270094.db2.gz MTVPZVRUZQDSGY-UHFFFAOYSA-N 0 1 247.269 2.527 10 10 BFCEMN Oc1ccccc1CNc1cccc2[nH]ncc21 ZINC000037783855 183303265 /nfs/dbraw/zinc/30/32/65/183303265.db2.gz MBABGXMKWKNFBM-UHFFFAOYSA-N 0 1 239.278 2.881 10 10 BFCEMN Cc1ccc(O)c(C[N@H+]2CCS[C@@H](C)C2)c1 ZINC000131404480 385330546 /nfs/dbraw/zinc/33/05/46/385330546.db2.gz HBHHCDIRTNVBLK-NSHDSACASA-N 0 1 237.368 2.638 10 10 BFCEMN Cc1cc([C@H]([NH3+])C(C)(C)C)c([O-])cc1F ZINC000757146454 582530226 /nfs/dbraw/zinc/53/02/26/582530226.db2.gz UOHWPGNAOCNBMS-NSHDSACASA-N 0 1 211.280 2.886 10 10 BFCEMN CC(=O)c1ccc([O-])c(C[N@@H+]2CCC[C@H]2C)c1 ZINC000037911608 188115094 /nfs/dbraw/zinc/11/50/94/188115094.db2.gz PKEKOSMSHKPCNR-SNVBAGLBSA-N 0 1 233.311 2.579 10 10 BFCEMN CC[C@H](c1ccccc1O)[N@H+]1CCCO[C@H](C)C1 ZINC000134151065 358782116 /nfs/dbraw/zinc/78/21/16/358782116.db2.gz ZPXYMBQJHNFFEH-TZMCWYRMSA-N 0 1 249.354 2.954 10 10 BFCEMN Cc1c([O-])c(C[NH3+])c(Cl)c(C)c1Cl ZINC000029217682 371732420 /nfs/dbraw/zinc/73/24/20/371732420.db2.gz QQPBXLMJHJMAAR-UHFFFAOYSA-N 0 1 220.099 2.775 10 10 BFCEMN [O-]c1cc(Br)ccc1[C@H]1CCC[NH2+]1 ZINC000072202747 183256185 /nfs/dbraw/zinc/25/61/85/183256185.db2.gz FCKNXPOYFLEVJX-SECBINFHSA-N 0 1 242.116 2.579 10 10 BFCEMN Cc1ccc2c(c1)C(=O)[C@H]1C=CCC=C1C2=O ZINC000105904328 388593947 /nfs/dbraw/zinc/59/39/47/388593947.db2.gz MVAHBZKKQANYBZ-QWRGUYRKSA-N 0 1 224.259 2.732 10 10 BFCEMN Oc1cccc(Oc2ccccc2O)c1O ZINC000000897214 560179116 /nfs/dbraw/zinc/17/91/16/560179116.db2.gz XEAZDMSYJLCYDK-UHFFFAOYSA-N 0 1 218.208 2.596 10 10 in-vitro BFCEMN CC(C)[C@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000084554253 643667997 /nfs/dbraw/zinc/66/79/97/643667997.db2.gz RWZAIJHVWWDROR-JTQLQIEISA-N 0 1 244.132 2.811 10 10 BFCEMN Cc1n[nH]c(-c2cccnc2)c1CN=[N+]=[N-] ZINC000409439463 343847495 /nfs/dbraw/zinc/84/74/95/343847495.db2.gz IBLBNIBIUPBTIQ-UHFFFAOYSA-N 0 1 214.232 2.590 10 10 BFCEMN Cc1cc([C@@H]([NH3+])c2ccccc2)c([O-])cc1F ZINC000757132699 643258112 /nfs/dbraw/zinc/25/81/12/643258112.db2.gz JFVBOTAKHNDQPQ-AWEZNQCLSA-N 0 1 231.270 2.888 10 10 BFCEMN [O-]c1ccc(Cl)cc1C[NH2+]C1CCC1 ZINC000052207285 183273762 /nfs/dbraw/zinc/27/37/62/183273762.db2.gz GUKUPEOBVLZITR-UHFFFAOYSA-N 0 1 211.692 2.688 10 10 BFCEMN [NH3+][C@@H](CC(F)(F)F)c1ccc2[nH]ccc2c1[O-] ZINC000089204347 383947399 /nfs/dbraw/zinc/94/73/99/383947399.db2.gz ORRRSXKUHFNADE-QMMMGPOBSA-N 0 1 244.216 2.826 10 10 BFCEMN [NH3+][C@@H](CC(F)F)c1cc(Cl)ccc1[O-] ZINC000575438111 387112606 /nfs/dbraw/zinc/11/26/06/387112606.db2.gz GBDIAUBSEWKTHU-ZETCQYMHSA-N 0 1 221.634 2.701 10 10 BFCEMN COCCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000020142269 174246982 /nfs/dbraw/zinc/24/69/82/174246982.db2.gz VKQBWJOTTUOVNK-UHFFFAOYSA-N 0 1 245.322 2.672 10 10 BFCEMN C[C@@H]1C[NH2+][C@@H](c2cc(Cl)ccc2[O-])C1 ZINC000003705278 176330638 /nfs/dbraw/zinc/33/06/38/176330638.db2.gz SODBIXBLSQETCO-OIBJUYFYSA-N 0 1 211.692 2.716 10 10 BFCEMN [NH3+][C@@H](CF)c1ccc2ccccc2c1[O-] ZINC000757133540 586427087 /nfs/dbraw/zinc/42/70/87/586427087.db2.gz JKQCUYYZEYSWPY-NSHDSACASA-N 0 1 205.232 2.515 10 10 BFCEMN Cc1cc([C@H]([NH3+])c2ccccc2)c([O-])cc1F ZINC000757132715 643259411 /nfs/dbraw/zinc/25/94/11/643259411.db2.gz JFVBOTAKHNDQPQ-CQSZACIVSA-N 0 1 231.270 2.888 10 10 BFCEMN Cc1cc([C@H]2CCC[NH2+]2)c([O-])cc1Cl ZINC000072202028 178265323 /nfs/dbraw/zinc/26/53/23/178265323.db2.gz NEUNJLMZJNEZOK-SNVBAGLBSA-N 0 1 211.692 2.779 10 10 BFCEMN CCc1n[nH]c(CC(C)C)c1CN=[N+]=[N-] ZINC000409438270 343850204 /nfs/dbraw/zinc/85/02/04/343850204.db2.gz BZOSGYXTBDDWMS-UHFFFAOYSA-N 0 1 207.281 2.981 10 10 BFCEMN Cc1ccc2c(c1)C(=O)[C@H]1C=CCC=C1C2=O ZINC000022057963 343892054 /nfs/dbraw/zinc/89/20/54/343892054.db2.gz MVAHBZKKQANYBZ-MNOVXSKESA-N 0 1 224.259 2.732 10 10 BFCEMN Oc1ccc(CNCc2ccc(F)cc2)cc1O ZINC000019943483 183270133 /nfs/dbraw/zinc/27/01/33/183270133.db2.gz RZDBJBVRQYYNOH-UHFFFAOYSA-N 0 1 247.269 2.527 10 10 BFCEMN [NH3+][C@H](c1cc(Br)ccc1[O-])C1CC1 ZINC000095673136 644763029 /nfs/dbraw/zinc/76/30/29/644763029.db2.gz OKLNVTWPBWCUGX-JTQLQIEISA-N 0 1 242.116 2.565 10 10 BFCEMN