smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Nc1ccc(C=NNC(=O)c2cc([N+](=O)[O-])ccc2[O-])cn1 ZINC000832840280 603487928 /nfs/dbraw/zinc/48/79/28/603487928.db2.gz FYZBHNDEYRWWPE-UHFFFAOYSA-N -2 0 345.271 1.549 20 50 EDGDRL Cc1ccc(C(=O)N[N-]C(=O)c2ccc(CNC(=O)[O-])o2)c(O)c1 ZINC000830225131 603497810 /nfs/dbraw/zinc/49/78/10/603497810.db2.gz GDKHFYBZQVLJIK-UHFFFAOYSA-N -2 0 333.300 1.136 20 50 EDGDRL C[C@@]1(C(=O)N[N-]C(=O)c2cc3ccccc3o2)CCN(C(=O)[O-])C1 ZINC000825673591 603995598 /nfs/dbraw/zinc/99/55/98/603995598.db2.gz RWXIUPZZQMOHGU-MRXNPFEDSA-N -2 0 331.328 1.584 20 50 EDGDRL Cc1sc(-c2ccco2)nc1C(=O)[N-]NC(=O)CCNC(=O)[O-] ZINC000833935693 605843997 /nfs/dbraw/zinc/84/39/97/605843997.db2.gz HOPOVBVZBLGZMQ-UHFFFAOYSA-N -2 0 338.345 1.130 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)[O-])o1 ZINC000830225118 603833962 /nfs/dbraw/zinc/83/39/62/603833962.db2.gz FYMPOFZKATYTMZ-UTUOFQBUSA-N -2 0 335.360 1.660 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)[C@H]2CCCCCC[C@@H]2NC(=O)[O-])o1 ZINC000830225138 604004055 /nfs/dbraw/zinc/00/40/55/604004055.db2.gz GIJDKSDODUHQSB-RYUDHWBXSA-N -2 0 337.376 1.956 20 50 EDGDRL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(-c2ccccc2Cl)o1 ZINC000834203061 605465115 /nfs/dbraw/zinc/46/51/15/605465115.db2.gz GMLPNVDPQKLFPH-UHFFFAOYSA-N -2 0 337.719 1.629 20 50 EDGDRL O=C([O-])N1CCC[C@@H](C(=O)N[N-]C(=O)c2cc3ccccc3o2)C1 ZINC000831736722 603497193 /nfs/dbraw/zinc/49/71/93/603497193.db2.gz TUFNDOCNVWBMEJ-LLVKDONJSA-N -2 0 331.328 1.584 20 50 EDGDRL Cc1ncsc1C(=O)[N-]NC(=O)N(C)CC(C)(C)CNC(=O)[O-] ZINC000830834901 603530145 /nfs/dbraw/zinc/53/01/45/603530145.db2.gz RPIBQNLGZXGBTQ-UHFFFAOYSA-N -2 0 343.409 1.032 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)[C@@H](Cc2ccccc2)NC(=O)[O-])o1 ZINC000830225191 603841637 /nfs/dbraw/zinc/84/16/37/603841637.db2.gz IGOYIQUWHNBYRD-GFCCVEGCSA-N -2 0 331.328 1.228 20 50 EDGDRL Cc1oc(-c2ccccc2)nc1C(=O)[N-]NC(=O)CCCNC(=O)[O-] ZINC000833937498 605973366 /nfs/dbraw/zinc/97/33/66/605973366.db2.gz XFJBXQPDYLPLPB-UHFFFAOYSA-N -2 0 346.343 1.459 20 50 EDGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1c(F)c(F)cc(F)c1F ZINC000834230595 605977287 /nfs/dbraw/zinc/97/72/87/605977287.db2.gz AMXSTPMULNNUQN-UHFFFAOYSA-N -2 0 337.229 1.052 20 50 EDGDRL O=C([O-])c1cc(C(=O)N[N-]C(=O)c2cc3ccccc3o2)ccn1 ZINC000833148943 601293787 /nfs/dbraw/zinc/29/37/87/601293787.db2.gz BKFBVFBZGHLFLN-UHFFFAOYSA-N -2 0 325.280 1.601 20 50 EDGDRL CC(C)C[C@H](NC(=O)[O-])C(=O)NNC(=O)c1ccc2ccccc2n1 ZINC000824299459 605567640 /nfs/dbraw/zinc/56/76/40/605567640.db2.gz JVZNGBBNCIUMPA-AWEZNQCLSA-N -2 0 344.371 1.678 20 50 EDGDRL O=C([O-])NCCC(=O)N[N-]C(=O)c1csc(Cc2ccccc2)n1 ZINC000834228401 605845896 /nfs/dbraw/zinc/84/58/96/605845896.db2.gz JOHNUBWLDKYCQU-UHFFFAOYSA-N -2 0 348.384 1.153 20 50 EDGDRL Cc1nc(NC(=O)[O-])sc1C(=O)[N-]NC(=O)c1ncccc1C ZINC000833910797 605970306 /nfs/dbraw/zinc/97/03/06/605970306.db2.gz OPJZHIGXKZQZJX-UHFFFAOYSA-N -2 0 335.345 1.320 20 50 EDGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1ccc(Oc2ccccc2)o1 ZINC000834230322 605976394 /nfs/dbraw/zinc/97/63/94/605976394.db2.gz XKOPESQZZBFBLR-UHFFFAOYSA-N -2 0 347.327 1.881 20 50 EDGDRL O=C([O-])N1CCC[C@@H]1CC(=O)NN=c1[n-]c(-c2ccccc2)no1 ZINC000831340340 602903072 /nfs/dbraw/zinc/90/30/72/602903072.db2.gz UXCJITOJKMZPSR-LLVKDONJSA-N -2 0 331.332 1.712 20 50 EDGDRL O=C([O-])N[C@H]1CCCC1=NNC(=O)c1nn(-c2ccccc2)cc1[O-] ZINC000834167991 605858600 /nfs/dbraw/zinc/85/86/00/605858600.db2.gz FWWHRTOGXNWOHT-NSHDSACASA-N -2 0 343.343 1.484 20 50 EDGDRL O=C([O-])Nc1cnc(C(=O)[N-]NC(=O)c2cc3c(s2)CCC3)cn1 ZINC000834276728 605999754 /nfs/dbraw/zinc/99/97/54/605999754.db2.gz GOOIVFBGSYZXCM-UHFFFAOYSA-N -2 0 347.356 1.192 20 50 EDGDRL O=C([O-])c1cc(C(=O)NN=c2[n-]c(-c3ccccc3)no2)ccn1 ZINC000833148338 601286244 /nfs/dbraw/zinc/28/62/44/601286244.db2.gz HNDBUPNABHJXBR-UHFFFAOYSA-N -2 0 325.284 1.587 20 50 EDGDRL O=C([O-])N[C@@H]1CC[C@H](C(=O)N[N-]C(=O)c2cc3ccccc3o2)C1 ZINC000832277528 603497248 /nfs/dbraw/zinc/49/72/48/603497248.db2.gz JCTLOLUZMADDDC-WDEREUQCSA-N -2 0 331.328 1.630 20 50 EDGDRL O=C([O-])N1CC[C@@H](NC(=O)N[N-]C(=O)c2cc3ccccc3o2)C1 ZINC000831742612 603656122 /nfs/dbraw/zinc/65/61/22/603656122.db2.gz LLDBNFLZPACFMQ-SNVBAGLBSA-N -2 0 332.316 1.129 20 50 EDGDRL O=C([O-])c1c(F)cccc1S(=O)(=O)[N-]NC(=O)C1CCCC1 ZINC000833294564 601858867 /nfs/dbraw/zinc/85/88/67/601858867.db2.gz KIDWRJFIRFOMAV-UHFFFAOYSA-N -2 0 330.337 1.024 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[O-])o1 ZINC000830225116 603833700 /nfs/dbraw/zinc/83/37/00/603833700.db2.gz FYMPOFZKATYTMZ-SRVKXCTJSA-N -2 0 335.360 1.660 20 50 EDGDRL O=C([O-])NCCCCC(=O)NNC(=O)c1ccc(Cl)cc1[O-] ZINC000834234490 605902133 /nfs/dbraw/zinc/90/21/33/605902133.db2.gz RZQRBDDZFITSTQ-UHFFFAOYSA-N -2 0 329.740 1.245 20 50 EDGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1ccc(-c2ccc(F)cc2)o1 ZINC000834230089 605977458 /nfs/dbraw/zinc/97/74/58/605977458.db2.gz QAFNJBWRVCZMPQ-UHFFFAOYSA-N -2 0 349.318 1.895 20 50 EDGDRL O=C([O-])N1CCC[C@H]1CC(=O)NN=c1[n-]c(-c2ccncc2)no1 ZINC000831340146 602811101 /nfs/dbraw/zinc/81/11/01/602811101.db2.gz RSOMYJNXGCLGTD-JTQLQIEISA-N -2 0 332.320 1.107 20 50 EDGDRL O=C([O-])NC1(CC(=O)N[N-]C(=O)c2cc3ccccc3o2)CCC1 ZINC000832207214 603497146 /nfs/dbraw/zinc/49/71/46/603497146.db2.gz TXTBDUDHQOFDGP-UHFFFAOYSA-N -2 0 331.328 1.774 20 50 EDGDRL O=C([O-])N1CCCC[C@@H]1C(=O)N[N-]C(=O)c1cc2ccccc2o1 ZINC000831736357 603497208 /nfs/dbraw/zinc/49/72/08/603497208.db2.gz KGMOYQVDVLUMMS-LLVKDONJSA-N -2 0 331.328 1.726 20 50 EDGDRL O=C([O-])N[C@@H]1CC[C@H](C(=O)NN=c2[n-]c(-c3cccnc3)no2)C1 ZINC000832280442 603563139 /nfs/dbraw/zinc/56/31/39/603563139.db2.gz VRXMEQVGNCLDFN-WCBMZHEXSA-N -2 0 332.320 1.011 20 50 EDGDRL O=C([O-])NC[C@@H]1CCCC1=NNC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000832450787 603634392 /nfs/dbraw/zinc/63/43/92/603634392.db2.gz FHYXLJGEIJKWTQ-JTQLQIEISA-N -2 0 334.332 1.930 20 50 EDGDRL O=C([O-])N[C@H](CC(=O)N[N-]C(=O)c1ccccn1)c1ccccc1 ZINC000832105192 605563186 /nfs/dbraw/zinc/56/31/86/605563186.db2.gz LAABCXVZEJJVCY-CYBMUJFWSA-N -2 0 328.328 1.242 20 50 EDGDRL CC(C)(CNC(=O)[O-])C(=O)N[N-]C(=O)c1cc(-c2ccccc2)on1 ZINC000823964435 603620691 /nfs/dbraw/zinc/62/06/91/603620691.db2.gz FURFNAGBDQQVFN-UHFFFAOYSA-N -2 0 346.343 1.396 20 50 EDGDRL C[C@@H]1CN(C(=O)[O-])CCN1C(=O)N[N-]C(=O)c1cc2ccccc2o1 ZINC000826027498 604077543 /nfs/dbraw/zinc/07/75/43/604077543.db2.gz ULAUSHOZLKVKHU-SNVBAGLBSA-N -2 0 346.343 1.471 20 50 EDGDRL O=C([O-])NCCNC(=O)N[N-]C(=O)c1ccc(-c2ccccc2)o1 ZINC000834243001 605554735 /nfs/dbraw/zinc/55/47/35/605554735.db2.gz DMPSAYHLDGHCOI-UHFFFAOYSA-N -2 0 332.316 1.158 20 50 EDGDRL CC[C@@H](C(=O)N[N-]C(=O)c1cnc(C(=O)[O-])cn1)c1ccccc1 ZINC000833636326 605564798 /nfs/dbraw/zinc/56/47/98/605564798.db2.gz OESSLKZUNDHNBF-LLVKDONJSA-N -2 0 328.328 1.130 20 50 EDGDRL C[C@@H](C(=O)N[N-]C(=O)c1ccccn1)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823704763 603209011 /nfs/dbraw/zinc/20/90/11/603209011.db2.gz TVTMLBOJYCMKGH-BXUZGUMPSA-N -2 0 342.355 1.488 20 50 EDGDRL O=C([O-])N[C@H]1CC[C@H](C(=O)N[N-]C(=O)c2cc3ccccc3o2)C1 ZINC000832277527 603497413 /nfs/dbraw/zinc/49/74/13/603497413.db2.gz JCTLOLUZMADDDC-QWRGUYRKSA-N -2 0 331.328 1.630 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)C[C@H](Cc2ccccc2)NC(=O)[O-])o1 ZINC000830224911 603795476 /nfs/dbraw/zinc/79/54/76/603795476.db2.gz CWJOLZKRTSLCDD-ZDUSSCGKSA-N -2 0 345.355 1.618 20 50 EDGDRL O=C([O-])NCCC(=O)N[N-]C(=O)c1ccc(Oc2ccccc2)o1 ZINC000834228527 605848542 /nfs/dbraw/zinc/84/85/42/605848542.db2.gz LAHYBWRWAYDFDQ-UHFFFAOYSA-N -2 0 333.300 1.491 20 50 EDGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000834230894 605978354 /nfs/dbraw/zinc/97/83/54/605978354.db2.gz DHAHRTVZLLWWFO-UHFFFAOYSA-N -2 0 344.711 1.057 20 50 EDGDRL O=C([O-])[C@H]1CCC[C@@H](C(=O)NN=c2[n-]c(-c3ccncc3)no2)C1 ZINC000833183794 600921993 /nfs/dbraw/zinc/92/19/93/600921993.db2.gz JUTVLVHTVVIYJS-MNOVXSKESA-N -2 0 331.332 1.466 20 50 EDGDRL C[C@@]1(C(=O)NN=c2[n-]c(C(F)(F)F)cs2)CCN(C(=O)[O-])C1 ZINC000825678978 603482463 /nfs/dbraw/zinc/48/24/63/603482463.db2.gz UIRHLNWECVKONK-SNVBAGLBSA-N -2 0 338.311 1.995 20 50 EDGDRL CC(C)(CNC(=O)[O-])C(=O)NNC(=O)c1ccc(Cl)cc1F ZINC000823965027 603697939 /nfs/dbraw/zinc/69/79/39/603697939.db2.gz RDHNDBSIWDOFDE-UHFFFAOYSA-N -2 0 331.731 1.534 20 50 EDGDRL CC(=NNC(=O)NC1CCN(C(=O)[O-])CC1)c1cccc(C(=O)[O-])c1 ZINC000823528168 604677118 /nfs/dbraw/zinc/67/71/18/604677118.db2.gz QLTOLMXMFRBXGY-UHFFFAOYSA-N -2 0 348.359 1.550 20 50 EDGDRL C[C@@H](C(=O)[O-])n1cccc1C=NNC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000833408552 605041018 /nfs/dbraw/zinc/04/10/18/605041018.db2.gz ZVIFBWISODACQB-JTQLQIEISA-N -2 0 344.327 1.988 20 50 EDGDRL O=C([O-])N1CCc2ccccc2[C@@H]1C(=O)N[N-]C(=O)c1ccccn1 ZINC000831735910 605570079 /nfs/dbraw/zinc/57/00/79/605570079.db2.gz DVWPXNFVNWXEPN-CQSZACIVSA-N -2 0 340.339 1.120 20 50 EDGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1cc(-c2cccs2)on1 ZINC000834232722 605977785 /nfs/dbraw/zinc/97/77/85/605977785.db2.gz WBLDWNVAYQSJTN-UHFFFAOYSA-N -2 0 338.345 1.212 20 50 EDGDRL CC(C)(C)C(=O)N[N-]S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000826135042 601323290 /nfs/dbraw/zinc/32/32/90/601323290.db2.gz SGNVLYGNRLNGQS-TWGQIWQCSA-N -2 0 326.374 1.140 20 50 EDGDRL CN(CCCC(=O)NN=c1[n-]c(C(F)(F)F)cs1)C(=O)[O-] ZINC000828284860 601799079 /nfs/dbraw/zinc/79/90/79/601799079.db2.gz HIBBVTAUFIHRPH-UHFFFAOYSA-N -2 0 326.300 1.995 20 50 EDGDRL O=C([O-])N1CCC[C@@H]1CC(=O)NN=c1[n-]c(-c2ccncc2)no1 ZINC000831340147 602811067 /nfs/dbraw/zinc/81/10/67/602811067.db2.gz RSOMYJNXGCLGTD-SNVBAGLBSA-N -2 0 332.320 1.107 20 50 EDGDRL O=C([O-])N1[C@@H]2CC[C@H]1CC(CC(=O)N[N-]C(=O)c1ccccn1)C2 ZINC000831308309 603813584 /nfs/dbraw/zinc/81/35/84/603813584.db2.gz PSRIVPNZPYQAJH-YOGCLGLASA-N -2 0 332.360 1.154 20 50 EDGDRL Cc1ccc(C(=O)[N-]NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[O-])o1 ZINC000830225119 603833984 /nfs/dbraw/zinc/83/39/84/603833984.db2.gz FYMPOFZKATYTMZ-WOPDTQHZSA-N -2 0 335.360 1.660 20 50 EDGDRL CC(C)(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)c1ccc2ccccc2n1 ZINC000823850098 605568029 /nfs/dbraw/zinc/56/80/29/605568029.db2.gz LUFZPQVMALLIIL-CYBMUJFWSA-N -2 0 344.371 1.678 20 50 EDGDRL CC(C)(C)[C@H](NC(=O)[O-])C(=O)NN=c1[n-]c(-c2cccnc2)no1 ZINC000823849599 605713220 /nfs/dbraw/zinc/71/32/20/605713220.db2.gz DUTZXOQFZOEWRI-SECBINFHSA-N -2 0 334.336 1.257 20 50 EDGDRL O=C([O-])NCCC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000834228017 605750599 /nfs/dbraw/zinc/75/05/99/605750599.db2.gz WPJUECRFAYDYTR-UHFFFAOYSA-N -2 0 330.684 1.062 20 50 EDGDRL O=C([O-])c1cccc(C(=O)[N-]NC(=O)c2ccc(Cl)cc2F)n1 ZINC000833328596 601293657 /nfs/dbraw/zinc/29/36/57/601293657.db2.gz RAGZZAZEOMHDNY-UHFFFAOYSA-N -2 0 337.694 1.647 20 50 EDGDRL O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2cc3ccccc3o2)nc1 ZINC000833311497 601325215 /nfs/dbraw/zinc/32/52/15/601325215.db2.gz VMBAIDDLDWOVFD-UHFFFAOYSA-N -2 0 325.280 1.601 20 50 EDGDRL C[C@@H](CC(=O)N[N-]C(=O)c1cc(-c2ccccc2)on1)NC(=O)[O-] ZINC000824672354 603264195 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