smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1S(=O)(=O)Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000548525229 318394315 /nfs/dbraw/zinc/39/43/15/318394315.db2.gz VYUPTFQSOKZQOS-UHFFFAOYSA-N -2 2 341.366 2.254 10 0 EEAELL O=P([O-])(O)C(Nc1cc(Cl)ccc1Cl)[P@](=O)([O-])O ZINC000103211008 204068311 /nfs/dbraw/zinc/06/83/11/204068311.db2.gz VLVPKMQLPUGWRC-UHFFFAOYSA-N -2 2 336.004 2.044 10 0 EEAELL O=P([O-])(O)C(Nc1cc(Cl)ccc1Cl)[P@@](=O)([O-])O ZINC000103211008 204068314 /nfs/dbraw/zinc/06/83/14/204068314.db2.gz VLVPKMQLPUGWRC-UHFFFAOYSA-N -2 2 336.004 2.044 10 0 EEAELL C[C@H](CCN(CP(=O)([O-])O)C[P@@](=O)([O-])O)CC(C)(C)C ZINC000038605128 463446897 /nfs/dbraw/zinc/44/68/97/463446897.db2.gz MVVXUEVCZPXMKR-SNVBAGLBSA-N -2 2 331.286 2.021 10 0 EEAELL C[C@H](CCN(CP(=O)([O-])O)C[P@](=O)([O-])O)CC(C)(C)C ZINC000038605128 463446906 /nfs/dbraw/zinc/44/69/06/463446906.db2.gz MVVXUEVCZPXMKR-SNVBAGLBSA-N -2 2 331.286 2.021 10 0 EEAELL CCCCCCCCCCNC(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000142688330 463362229 /nfs/dbraw/zinc/36/22/29/463362229.db2.gz UQZJJBYYCNPQNR-UHFFFAOYSA-N -2 2 331.286 2.356 10 0 EEAELL CCCCCCCCCCNC(P(=O)([O-])O)[P@](=O)([O-])O ZINC000142688330 463362237 /nfs/dbraw/zinc/36/22/37/463362237.db2.gz UQZJJBYYCNPQNR-UHFFFAOYSA-N -2 2 331.286 2.356 10 0 EEAELL CC(C)(C)c1cc(C(=O)NCC2=NC(=O)CC(=O)N2)cc(Cl)n1 ZINC001454189394 1106851101 /nfs/dbraw/zinc/85/11/01/1106851101.db2.gz LWIKRKMEFFZFTJ-UHFFFAOYSA-N -2 2 336.779 2.164 10 0 EEAELL O=S(=O)(Nc1cc(O)cc(F)c1)c1cccc2c1OCCO2 ZINC000348868382 465850115 /nfs/dbraw/zinc/85/01/15/465850115.db2.gz XQGVCRGKLGIDML-UHFFFAOYSA-N -2 2 325.317 2.103 10 0 EEAELL Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2cc(O)cc(F)c2)c1 ZINC000348891332 465860458 /nfs/dbraw/zinc/86/04/58/465860458.db2.gz XQDUGILYXVCKDW-UHFFFAOYSA-N -3 2 343.307 2.478 10 0 EEAELL O=C([O-])c1cc(NS(=O)(=O)c2ccccc2F)cc(C(=O)[O-])c1 ZINC000095532350 463107324 /nfs/dbraw/zinc/10/73/24/463107324.db2.gz MGWLFFKXEUWEER-UHFFFAOYSA-N -2 2 339.300 2.023 10 0 EEAELL CC[C@H](C(O)(CC)CC)C(CC)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000095080664 463065007 /nfs/dbraw/zinc/06/50/07/463065007.db2.gz WFDLJGQSJHQYRX-SECBINFHSA-N -2 2 332.270 2.025 10 0 EEAELL CC[C@H](C(O)(CC)CC)C(CC)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000095080664 463065014 /nfs/dbraw/zinc/06/50/14/463065014.db2.gz WFDLJGQSJHQYRX-SECBINFHSA-N -2 2 332.270 2.025 10 0 EEAELL COC(=O)c1ccccc1S(=O)(=O)Nc1cc(O)cc(F)c1 ZINC000348868779 465849533 /nfs/dbraw/zinc/84/95/33/465849533.db2.gz ZNLBIQUWHPGWRQ-UHFFFAOYSA-N -2 2 325.317 2.119 10 0 EEAELL C[C@H](NC(P(=O)([O-])O)[P@@](=O)([O-])O)c1cccc2ccccc21 ZINC000013643240 462897947 /nfs/dbraw/zinc/89/79/47/462897947.db2.gz MGNVIMQLZSTUGX-VIFPVBQESA-N -2 2 345.228 2.129 10 0 EEAELL C[C@H](NC(P(=O)([O-])O)[P@](=O)([O-])O)c1cccc2ccccc21 ZINC000013643240 462897954 /nfs/dbraw/zinc/89/79/54/462897954.db2.gz MGNVIMQLZSTUGX-VIFPVBQESA-N -2 2 345.228 2.129 10 0 EEAELL O=C(NCc1nc(O)cc(=O)[nH]1)c1sc2ncccc2c1Cl ZINC001470588205 1110508383 /nfs/dbraw/zinc/50/83/83/1110508383.db2.gz WCJIABYYZOSBMW-UHFFFAOYSA-N -2 2 336.760 2.081 10 0 EEAELL CC[C@@H](C(O)(CC)CC)C(CC)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000095080663 218274907 /nfs/dbraw/zinc/27/49/07/218274907.db2.gz WFDLJGQSJHQYRX-VIFPVBQESA-N -2 2 332.270 2.025 10 0 EEAELL CC[C@@H](C(O)(CC)CC)C(CC)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000095080663 218274909 /nfs/dbraw/zinc/27/49/09/218274909.db2.gz WFDLJGQSJHQYRX-VIFPVBQESA-N -2 2 332.270 2.025 10 0 EEAELL O=P([O-])(O)C(Nc1ccc(Cl)c(Cl)c1)[P@](=O)([O-])O ZINC000096286205 463232975 /nfs/dbraw/zinc/23/29/75/463232975.db2.gz ADHSWFUIIRWNHD-UHFFFAOYSA-N -2 2 336.004 2.044 10 0 EEAELL O=P([O-])(O)C(Nc1ccc(Cl)c(Cl)c1)[P@@](=O)([O-])O ZINC000096286205 463232988 /nfs/dbraw/zinc/23/29/88/463232988.db2.gz ADHSWFUIIRWNHD-UHFFFAOYSA-N -2 2 336.004 2.044 10 0 EEAELL Cc1ccc(S(=O)(=O)Nc2ccc(Cc3nn[nH]n3)cc2)c(F)c1 ZINC000122920719 463301352 /nfs/dbraw/zinc/30/13/52/463301352.db2.gz WYWQIWYSLCQRAX-UHFFFAOYSA-N -2 2 347.375 2.039 10 0 EEAELL CC(C)CCCCCCN(CP(=O)([O-])O)C[P@@](=O)([O-])O ZINC000038656995 463447148 /nfs/dbraw/zinc/44/71/48/463447148.db2.gz MNFNHHSCDJUTGC-UHFFFAOYSA-N -2 2 331.286 2.165 10 0 EEAELL CC(C)CCCCCCN(CP(=O)([O-])O)C[P@](=O)([O-])O ZINC000038656995 463447157 /nfs/dbraw/zinc/44/71/57/463447157.db2.gz MNFNHHSCDJUTGC-UHFFFAOYSA-N -2 2 331.286 2.165 10 0 EEAELL C[C@@H](CCN(CP(=O)([O-])O)C[P@@](=O)([O-])O)CC(C)(C)C ZINC000038605125 213216720 /nfs/dbraw/zinc/21/67/20/213216720.db2.gz MVVXUEVCZPXMKR-JTQLQIEISA-N -2 2 331.286 2.021 10 0 EEAELL C[C@@H](CCN(CP(=O)([O-])O)C[P@](=O)([O-])O)CC(C)(C)C ZINC000038605125 213216722 /nfs/dbraw/zinc/21/67/22/213216722.db2.gz MVVXUEVCZPXMKR-JTQLQIEISA-N -2 2 331.286 2.021 10 0 EEAELL O=C([O-])c1ccc(O)c(S(=O)(=O)Nc2cccc3c2OCCC3)c1 ZINC000372786160 466588785 /nfs/dbraw/zinc/58/87/85/466588785.db2.gz IENXGKVQUTZIDZ-UHFFFAOYSA-N -3 2 349.364 2.216 10 0 EEAELL C[C@@H](NC(P(=O)([O-])O)[P@@](=O)([O-])O)c1cccc2ccccc21 ZINC000013643244 462898385 /nfs/dbraw/zinc/89/83/85/462898385.db2.gz MGNVIMQLZSTUGX-SECBINFHSA-N -2 2 345.228 2.129 10 0 EEAELL C[C@@H](NC(P(=O)([O-])O)[P@](=O)([O-])O)c1cccc2ccccc21 ZINC000013643244 462898391 /nfs/dbraw/zinc/89/83/91/462898391.db2.gz MGNVIMQLZSTUGX-SECBINFHSA-N -2 2 345.228 2.129 10 0 EEAELL Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)s1 ZINC000548197206 318364690 /nfs/dbraw/zinc/36/46/90/318364690.db2.gz BUUVCIHZNIGJKE-UHFFFAOYSA-N -2 2 341.366 2.254 10 0 EEAELL O=P([O-])(O)C(Nc1ccc(-c2ccccc2)cc1)[P@](=O)([O-])O ZINC000013673810 462900046 /nfs/dbraw/zinc/90/00/46/462900046.db2.gz BHTYFFISFVNOLJ-UHFFFAOYSA-N -2 2 343.212 2.405 10 0 EEAELL O=P([O-])(O)C(Nc1ccc(-c2ccccc2)cc1)[P@@](=O)([O-])O ZINC000013673810 462900051 /nfs/dbraw/zinc/90/00/51/462900051.db2.gz BHTYFFISFVNOLJ-UHFFFAOYSA-N -2 2 343.212 2.405 10 0 EEAELL O=P([O-])(O)C(Nc1cccc(-c2ccccc2)c1)[P@](=O)([O-])O ZINC000013532369 462894618 /nfs/dbraw/zinc/89/46/18/462894618.db2.gz IXFMBXNLOHKCPT-UHFFFAOYSA-N -2 2 343.212 2.405 10 0 in-vivo EEAELL O=P([O-])(O)C(Nc1cccc(-c2ccccc2)c1)[P@@](=O)([O-])O ZINC000013532369 462894624 /nfs/dbraw/zinc/89/46/24/462894624.db2.gz IXFMBXNLOHKCPT-UHFFFAOYSA-N -2 2 343.212 2.405 10 0 in-vivo EEAELL