smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)C(=O)/C=c1/s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O ZINC000003367659 194304272 /nfs/dbraw/zinc/30/42/72/194304272.db2.gz PDASVUOBQIGKGC-ZXUGUATJSA-N 0 0 498.517 1.497 10 5 JDBERN CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@@H]1c1cccs1 ZINC000016046014 520520223 /nfs/dbraw/zinc/52/02/23/520520223.db2.gz NYBCWCVWZALRTN-MRXNPFEDSA-N 0 0 463.472 1.884 10 5 JDBERN C[N+](C)(CCC=C1c2ccccc2C=Cc2ccccc21)[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000044019622 525357471 /nfs/dbraw/zinc/35/74/71/525357471.db2.gz DJRZMHSVTCVTFB-RXFVIIJJSA-O 0 0 452.527 1.961 10 5 in-vitro JDBERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077301202 525358434 /nfs/dbraw/zinc/35/84/34/525358434.db2.gz CXPKQHSXFUNBMP-OSFFKXSWSA-O 0 0 457.547 1.282 10 5 in-vitro JDBERN C[C@@H](CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000605696294 717186111 /nfs/dbraw/zinc/18/61/11/717186111.db2.gz ORJWGIPXGWHWSW-IQJVAEQNSA-O 0 0 471.574 1.528 10 5 JDBERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O ZINC000248082420 717164190 /nfs/dbraw/zinc/16/41/90/717164190.db2.gz CXPKQHSXFUNBMP-UDIRQSBCSA-O 0 0 457.547 1.282 10 5 JDBERN C[N@+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000248162503 717164298 /nfs/dbraw/zinc/16/42/98/717164298.db2.gz YIQJRIPLZQKULE-BKWJUIFDSA-O 0 0 462.906 1.666 10 5 JDBERN C[N@+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000575330132 717183917 /nfs/dbraw/zinc/18/39/17/717183917.db2.gz YIQJRIPLZQKULE-HBLBXZRCSA-O 0 0 462.906 1.666 10 5 JDBERN C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000605692941 717185320 /nfs/dbraw/zinc/18/53/20/717185320.db2.gz HIWVLLQQFXUDIX-YXOHALFJSA-O 0 0 456.515 1.369 10 5 JDBERN C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O ZINC000605692939 717185644 /nfs/dbraw/zinc/18/56/44/717185644.db2.gz HIWVLLQQFXUDIX-GRHASODUSA-O 0 0 456.515 1.369 10 5 JDBERN CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000033985850 519756279 /nfs/dbraw/zinc/75/62/79/519756279.db2.gz ILJYBOOYGRDODX-LCWAXJCOSA-N 0 0 469.399 1.057 10 5 JDBERN CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286404 520514906 /nfs/dbraw/zinc/51/49/06/520514906.db2.gz JLFQQOONOSCETR-GOSISDBHSA-N 0 0 461.475 1.540 10 5 JDBERN NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3nnc4c5ccccc5[nH]c4n32)cc1 ZINC000020533910 555805825 /nfs/dbraw/zinc/80/58/25/555805825.db2.gz BYXGRVCHBWDTSV-UHFFFAOYSA-N 0 0 454.497 1.532 10 5 JDBERN CC(=O)OC[C@]1(OC(C)=O)O[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000032106436 556418145 /nfs/dbraw/zinc/41/81/45/556418145.db2.gz SIMYFOMMKFCTIS-VJANTYMQSA-N 0 0 454.388 1.049 10 5 JDBERN C[N@+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000248162504 717164284 /nfs/dbraw/zinc/16/42/84/717164284.db2.gz YIQJRIPLZQKULE-IQSTTXMMSA-O 0 0 462.906 1.666 10 5 JDBERN C[N@@+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1 ZINC000575346871 717183953 /nfs/dbraw/zinc/18/39/53/717183953.db2.gz YIQJRIPLZQKULE-IEBMXGTLSA-O 0 0 462.906 1.666 10 5 JDBERN CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000020192457 555693351 /nfs/dbraw/zinc/69/33/51/555693351.db2.gz NPBDVEJNLCRNPZ-UHFFFAOYSA-N 0 0 453.499 1.670 10 5 JDBERN CC(=O)OC[C@H]1O[C@@H](SCc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000044170245 569838753 /nfs/dbraw/zinc/83/87/53/569838753.db2.gz ZHFJYPUDGFUYCK-IFLJBQAJSA-N 0 0 499.494 1.911 10 5 in-vitro JDBERN C[N@+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000248162506 717164234 /nfs/dbraw/zinc/16/42/34/717164234.db2.gz YIQJRIPLZQKULE-OMHQTQTKSA-O 0 0 462.906 1.666 10 5 JDBERN C[N@@+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1 ZINC000575346872 717183936 /nfs/dbraw/zinc/18/39/36/717183936.db2.gz YIQJRIPLZQKULE-PSRZURAISA-O 0 0 462.906 1.666 10 5 JDBERN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000604970737 717185584 /nfs/dbraw/zinc/18/55/84/717185584.db2.gz DQRQDTRVBSRQRG-HDICACEKSA-P 0 0 462.584 1.512 10 5 JDBERN CC(=O)OC[C@H]1O[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017141349 556224760 /nfs/dbraw/zinc/22/47/60/556224760.db2.gz IHHMHEJEWLLMLL-SWBPCFCJSA-N 0 0 485.467 1.770 10 5 JDBERN CS(=O)(=O)c1ccc2c(c1)[C@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@]2=O ZINC000033868666 717122599 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C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000255961641 717171633 /nfs/dbraw/zinc/17/16/33/717171633.db2.gz ABNKYMDJQOWLOF-ZWXXIXRUSA-O 0 0 461.560 1.646 10 5 JDBERN C[N@@+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1 ZINC000575346874 717183881 /nfs/dbraw/zinc/18/38/81/717183881.db2.gz YIQJRIPLZQKULE-YBZMCXJSSA-O 0 0 462.906 1.666 10 5 JDBERN C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O ZINC000605692942 717185363 /nfs/dbraw/zinc/18/53/63/717185363.db2.gz HIWVLLQQFXUDIX-YZCIVJJBSA-O 0 0 456.515 1.369 10 5 JDBERN CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1cccs1 ZINC000016046015 520519202 /nfs/dbraw/zinc/51/92/02/520519202.db2.gz NYBCWCVWZALRTN-INIZCTEOSA-N 0 0 463.472 1.884 10 5 JDBERN C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000077271822 525358346 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C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000604970749 717185447 /nfs/dbraw/zinc/18/54/47/717185447.db2.gz DQRQDTRVBSRQRG-QZTJIDSGSA-P 0 0 462.584 1.512 10 5 JDBERN C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000605692940 717185537 /nfs/dbraw/zinc/18/55/37/717185537.db2.gz HIWVLLQQFXUDIX-LFGFFYCFSA-O 0 0 456.515 1.369 10 5 JDBERN CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000006286864 521986691 /nfs/dbraw/zinc/98/66/91/521986691.db2.gz SJUFCJULUIRAMS-UHFFFAOYSA-N 0 0 453.458 1.880 10 5 JDBERN CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034259696 569639883 /nfs/dbraw/zinc/63/98/83/569639883.db2.gz IHHMHEJEWLLMLL-CXQPBAHBSA-N 0 0 485.467 1.770 10 5 JDBERN CS(=O)(=O)c1ccc2c(c1)[C@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@@]2=O ZINC000033868664 717122469 /nfs/dbraw/zinc/12/24/69/717122469.db2.gz CDKHCDNESMFKAN-PRAQEBQASA-N 0 0 464.609 1.867 10 5 JDBERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O ZINC000248082438 717164326 /nfs/dbraw/zinc/16/43/26/717164326.db2.gz CXPKQHSXFUNBMP-ZSXJVMONSA-O 0 0 457.547 1.282 10 5 JDBERN CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[N+](C)([O-])CC3)ccc1OCC)[nH]c2=O ZINC000575232508 717183884 /nfs/dbraw/zinc/18/38/84/717183884.db2.gz XJIVQXNJJQSTSN-UHFFFAOYSA-O 0 0 491.594 1.927 10 5 JDBERN C[N@@+]1([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000575330135 717183908 /nfs/dbraw/zinc/18/39/08/717183908.db2.gz YIQJRIPLZQKULE-ZVQCNZTPSA-O 0 0 462.906 1.666 10 5 JDBERN C[N@+]1([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 ZINC000575330133 717183944 /nfs/dbraw/zinc/18/39/44/717183944.db2.gz YIQJRIPLZQKULE-QTRFQECUSA-O 0 0 462.906 1.666 10 5 JDBERN C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000604970750 717185483 /nfs/dbraw/zinc/18/54/83/717185483.db2.gz DQRQDTRVBSRQRG-ROUUACIJSA-P 0 0 462.584 1.512 10 5 JDBERN CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016941160 519756611 /nfs/dbraw/zinc/75/66/11/519756611.db2.gz IHHMHEJEWLLMLL-OBKDMQGPSA-N 0 0 485.467 1.770 10 5 JDBERN NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn21 ZINC000013641279 562980112 /nfs/dbraw/zinc/98/01/12/562980112.db2.gz PPZNRHXFQCQZMR-UHFFFAOYSA-N 0 0 481.560 1.530 10 5 JDBERN C[C@H](CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000605696295 717185914 /nfs/dbraw/zinc/18/59/14/717185914.db2.gz ORJWGIPXGWHWSW-KWQGSCEASA-O 0 0 471.574 1.528 10 5 JDBERN C[C@@H](CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000605696293 717186068 /nfs/dbraw/zinc/18/60/68/717186068.db2.gz ORJWGIPXGWHWSW-FBBSJIOZSA-O 0 0 471.574 1.528 10 5 JDBERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000248082426 717164270 /nfs/dbraw/zinc/16/42/70/717164270.db2.gz CXPKQHSXFUNBMP-URYYLNOGSA-O 0 0 457.547 1.282 10 5 JDBERN C[N@@+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1 ZINC000575346873 717183859 /nfs/dbraw/zinc/18/38/59/717183859.db2.gz YIQJRIPLZQKULE-QXCFMHNASA-O 0 0 462.906 1.666 10 5 JDBERN