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(NNC(=O)c1ccc([N+](=O)[O-])cc1)C1=S=C(c2nn[n-]n2)C=C1 ZINC000823277628 606517399 /nfs/dbraw/zinc/51/73/99/606517399.db2.gz SKWXQQOAOLGDPW-UHFFFAOYSA-N -1 1 359.327 -0.435 20 50 FBGDMM O=C(NN=c1[n-]c(-c2ccncc2)no1)C1=S=C(c2nn[nH]n2)C=C1 ZINC000823284052 606544748 /nfs/dbraw/zinc/54/47/48/606544748.db2.gz AUCAFDISVPEUAH-UHFFFAOYSA-N -1 1 355.343 -0.216 20 50 FBGDMM O=C(NN=c1[n-]c(-c2ccncc2)no1)C1=S=CC(c2nn[nH]n2)=C1 ZINC000823285297 606556484 /nfs/dbraw/zinc/55/64/84/606556484.db2.gz PNIDPNFMCHAPOP-UHFFFAOYSA-N -1 1 355.343 -0.107 20 50 FBGDMM CC(=NNC(=O)[C@@H](C)NS(C)(=O)=O)c1ccc(-c2nn[n-]n2)s1 ZINC000823948532 608094482 /nfs/dbraw/zinc/09/44/82/608094482.db2.gz QUYVWCJUWBGYEA-SSDOTTSWSA-N -1 1 357.421 -0.294 20 50 FBGDMM CC(=NNC(=O)[C@H](C)NS(C)(=O)=O)c1ccc(-c2nn[n-]n2)s1 ZINC000823948533 608094488 /nfs/dbraw/zinc/09/44/88/608094488.db2.gz 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CCNC(=O)N(C)NC(=O)c1cc(-c2nn[n-]n2)c(SC)[nH]c1=O ZINC000825470346 609165735 /nfs/dbraw/zinc/16/57/35/609165735.db2.gz BJWANNCQKFGNMW-UHFFFAOYSA-N -1 1 352.380 -0.005 20 50 FBGDMM CCS(=O)(=O)NCC(=O)NNc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000825663696 607980169 /nfs/dbraw/zinc/98/01/69/607980169.db2.gz ULPIHVCIRPGDGR-UHFFFAOYSA-N -1 1 358.384 -0.640 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@]2(F)CCN(C(=O)[O-])C2)C[C@@H](C)O1 ZINC000826047494 603820532 /nfs/dbraw/zinc/82/05/32/603820532.db2.gz DHURUCYOEHZJBO-HFAKWTLXSA-N -1 1 360.386 -0.275 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)C[C@H](C)O1 ZINC000826047495 603820553 /nfs/dbraw/zinc/82/05/53/603820553.db2.gz DHURUCYOEHZJBO-JRPNMDOOSA-N -1 1 360.386 -0.275 20 50 FBGDMM C[C@@H]1C[N@H+](CCC(=O)NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)C[C@H](C)O1 ZINC000826047495 603820550 /nfs/dbraw/zinc/82/05/50/603820550.db2.gz DHURUCYOEHZJBO-JRPNMDOOSA-N -1 1 360.386 -0.275 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@]2(F)CCN(C(=O)[O-])C2)C[C@H](C)O1 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/nfs/dbraw/zinc/47/06/18/603470618.db2.gz MEPLYLMKJIMZBT-QWRGUYRKSA-N -1 1 358.395 -0.988 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)C[C@H](C)O1 ZINC000826058209 605245577 /nfs/dbraw/zinc/24/55/77/605245577.db2.gz NKTYXNMZYDDROL-FRRDWIJNSA-N -1 1 372.422 -0.598 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)C[C@@H](C)O1 ZINC000826058210 605245387 /nfs/dbraw/zinc/24/53/87/605245387.db2.gz NKTYXNMZYDDROL-JHJVBQTASA-N -1 1 372.422 -0.598 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C[C@H]2CN(C(=O)[O-])CCO2)C[C@@H](C)O1 ZINC000826058211 605245499 /nfs/dbraw/zinc/24/54/99/605245499.db2.gz NKTYXNMZYDDROL-UPJWGTAASA-N -1 1 372.422 -0.598 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C[C@H]2CN(C(=O)[O-])CCO2)C[C@H](C)O1 ZINC000826058212 605245412 /nfs/dbraw/zinc/24/54/12/605245412.db2.gz NKTYXNMZYDDROL-XQQFMLRXSA-N -1 1 372.422 -0.598 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)C[C@H](C)O1 ZINC000826059623 605245303 /nfs/dbraw/zinc/24/53/03/605245303.db2.gz XSOWEDYBIZMWAW-GRYCIOLGSA-N -1 1 358.395 -0.988 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)C[C@@H](C)O1 ZINC000826059624 605245581 /nfs/dbraw/zinc/24/55/81/605245581.db2.gz XSOWEDYBIZMWAW-IJLUTSLNSA-N -1 1 358.395 -0.988 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)C[C@H](C)O1 ZINC000826059625 605245626 /nfs/dbraw/zinc/24/56/26/605245626.db2.gz XSOWEDYBIZMWAW-TUAOUCFPSA-N -1 1 358.395 -0.988 20 50 FBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)C[C@@H](C)O1 ZINC000826059626 605245192 /nfs/dbraw/zinc/24/51/92/605245192.db2.gz XSOWEDYBIZMWAW-UTUOFQBUSA-N -1 1 358.395 -0.988 20 50 FBGDMM COCC(=O)N(C)CC(=O)NNc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000826147880 607980441 /nfs/dbraw/zinc/98/04/41/607980441.db2.gz OUIPBDDCKSPBEX-UHFFFAOYSA-N -1 1 352.355 -0.474 20 50 FBGDMM COc1ccc(C(=O)NNC(=O)Cn2ccnc2-c2nn[n-]n2)cc1OC ZINC000826187587 608887384 /nfs/dbraw/zinc/88/73/84/608887384.db2.gz XHTPXASSLLVEBS-UHFFFAOYSA-N 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/nfs/dbraw/zinc/86/45/81/608864581.db2.gz REXZUAYXXBAYNA-UHFFFAOYSA-N -1 1 358.366 -0.499 20 50 FBGDMM O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000826424739 608014553 /nfs/dbraw/zinc/01/45/53/608014553.db2.gz APQQNRGCVOWBPH-UHFFFAOYSA-N -1 1 357.290 -0.567 20 50 FBGDMM O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000826424739 608014552 /nfs/dbraw/zinc/01/45/52/608014552.db2.gz APQQNRGCVOWBPH-UHFFFAOYSA-N -1 1 357.290 -0.567 20 50 FBGDMM O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000826424845 608013216 /nfs/dbraw/zinc/01/32/16/608013216.db2.gz GIVGZGMPHHMREW-UHFFFAOYSA-N -1 1 357.290 -0.567 20 50 FBGDMM O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000826424845 608013215 /nfs/dbraw/zinc/01/32/15/608013215.db2.gz GIVGZGMPHHMREW-UHFFFAOYSA-N -1 1 357.290 -0.567 20 50 FBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccc(C(F)(F)F)nn1 ZINC000826425558 607862526 /nfs/dbraw/zinc/86/25/26/607862526.db2.gz JQDYEBGGYSRCOU-UHFFFAOYSA-N -1 1 355.244 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/nfs/dbraw/zinc/24/53/74/605245374.db2.gz SSHXZDUSNLIBHU-LLVKDONJSA-N -1 1 354.432 -0.010 20 50 FBGDMM C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1CC(=O)NNC(=O)c1cccs1 ZINC000833629238 605245369 /nfs/dbraw/zinc/24/53/69/605245369.db2.gz SSHXZDUSNLIBHU-LLVKDONJSA-N -1 1 354.432 -0.010 20 50 FBGDMM C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1CC(=O)N[N-]C(=O)c1cccs1 ZINC000833629239 605245484 /nfs/dbraw/zinc/24/54/84/605245484.db2.gz SSHXZDUSNLIBHU-NSHDSACASA-N -1 1 354.432 -0.010 20 50 FBGDMM C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1CC(=O)NNC(=O)c1cccs1 ZINC000833629239 605245479 /nfs/dbraw/zinc/24/54/79/605245479.db2.gz SSHXZDUSNLIBHU-NSHDSACASA-N -1 1 354.432 -0.010 20 50 FBGDMM C[C@@H]1CN(CCC(=O)[O-])CCN1CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC000833629432 605191689 /nfs/dbraw/zinc/19/16/89/605191689.db2.gz WFNRTIXTHZHTTB-CYBMUJFWSA-N -1 1 373.413 -0.200 20 50 FBGDMM C[C@H]1CN(CCC(=O)[O-])CCN1CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC000833629433 605191483 /nfs/dbraw/zinc/19/14/83/605191483.db2.gz WFNRTIXTHZHTTB-ZDUSSCGKSA-N -1 1 373.413 -0.200 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)[nH]c1C ZINC000833861163 605441247 /nfs/dbraw/zinc/44/12/47/605441247.db2.gz LSFJUDPWQXYTIB-JTQLQIEISA-N -1 1 353.335 -0.216 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)[nH]c1C ZINC000833861164 605441183 /nfs/dbraw/zinc/44/11/83/605441183.db2.gz LSFJUDPWQXYTIB-SNVBAGLBSA-N -1 1 353.335 -0.216 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@@H]2COCCN2C(=O)[O-])[nH]c1C ZINC000833861172 605440767 /nfs/dbraw/zinc/44/07/67/605440767.db2.gz MACGSQIIDKYSHF-JTQLQIEISA-N -1 1 353.335 -0.216 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@H]2COCCN2C(=O)[O-])[nH]c1C ZINC000833861173 605440875 /nfs/dbraw/zinc/44/08/75/605440875.db2.gz MACGSQIIDKYSHF-SNVBAGLBSA-N -1 1 353.335 -0.216 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[O-])[nH]c1C ZINC000833861439 605442238 /nfs/dbraw/zinc/44/22/38/605442238.db2.gz QIJPWMRJPBZXJK-PSASIEDQSA-N -1 1 353.335 -0.482 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[O-])[nH]c1C ZINC000833861440 605442279 /nfs/dbraw/zinc/44/22/79/605442279.db2.gz QIJPWMRJPBZXJK-SCZZXKLOSA-N -1 1 353.335 -0.482 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@H]2C[C@H](O)CN2C(=O)[O-])[nH]c1C ZINC000833861441 605442184 /nfs/dbraw/zinc/44/21/84/605442184.db2.gz QIJPWMRJPBZXJK-WCBMZHEXSA-N -1 1 353.335 -0.482 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[O-])[nH]c1C ZINC000833861442 605442127 /nfs/dbraw/zinc/44/21/27/605442127.db2.gz QIJPWMRJPBZXJK-WPRPVWTQSA-N -1 1 353.335 -0.482 20 50 FBGDMM CCOC(=O)c1cnc(=NNC(=O)COC2CN(C(=O)[O-])C2)[nH]c1C ZINC000833861472 605441874 /nfs/dbraw/zinc/44/18/74/605441874.db2.gz QZSCWWRTGURCTM-UHFFFAOYSA-N -1 1 353.335 -0.216 20 50 FBGDMM Cc1ncsc1C(=O)NNC(=O)CNC(=O)[C@@H](NC(=O)[O-])C(C)C ZINC000833918330 605497538 /nfs/dbraw/zinc/49/75/38/605497538.db2.gz SZYSLGIVBZGVHT-VIFPVBQESA-N -1 1 357.392 -0.379 20 50 FBGDMM Cc1oc2ncn(C)c(=O)c2c1C(=O)NNC(=O)CCCNC(=O)[O-] ZINC000833934148 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O=C([O-])NCC(=O)NNC(=O)NC1CCN(Cc2ccccn2)CC1 ZINC000834202647 605504125 /nfs/dbraw/zinc/50/41/25/605504125.db2.gz WOLQVPGQHCJEBL-UHFFFAOYSA-N -1 1 350.379 -0.356 20 50 FBGDMM O=C([O-])NCCCC(=O)NN=C1CCN(CCN2CCOCC2)CC1 ZINC000834229571 605798022 /nfs/dbraw/zinc/79/80/22/605798022.db2.gz NOHIVQXDOVXICO-UHFFFAOYSA-N -1 1 355.439 -0.066 20 50 FBGDMM