smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc([O-])c(C(=O)NN2CCOCC2)c1 ZINC000299229992 374502027 /nfs/dbraw/zinc/50/20/27/374502027.db2.gz QHTMEZQQGSSRMH-UHFFFAOYSA-N -1 3 315.351 -0.259 20 10 DBCDHM O=C(NCCN1CCS(=O)(=O)CC1)c1cccc(O)c1[O-] ZINC000280315157 377686297 /nfs/dbraw/zinc/68/62/97/377686297.db2.gz YAODHSSBFRRINF-UHFFFAOYSA-N -1 3 314.363 -0.442 20 10 DBCDHM Cc1ccc(C(=O)NCCNS(=O)(=O)N(C)C)c([O-])c1O ZINC000297136031 335152685 /nfs/dbraw/zinc/15/26/85/335152685.db2.gz QHAHRTGXZKRNLM-UHFFFAOYSA-N -1 3 317.367 -0.468 20 10 DBCDHM CNS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2[O-])CC1 ZINC000846080058 805742732 /nfs/dbraw/zinc/74/27/32/805742732.db2.gz LBUZPHUIHQZHHK-UHFFFAOYSA-N -1 3 315.351 -0.680 20 10 DBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2COCO2)c1 ZINC000861974035 806306244 /nfs/dbraw/zinc/30/62/44/806306244.db2.gz IVBXSGYQVIUTML-VIFPVBQESA-N -1 3 316.335 -0.134 20 10 DBCDHM Cc1ccc(C(=O)NN2CCS(=O)(=O)CC2)c([O-])c1O ZINC000862733381 806333775 /nfs/dbraw/zinc/33/37/75/806333775.db2.gz BBKXWAVUJVNOKE-UHFFFAOYSA-N -1 3 300.336 -0.219 20 10 DBCDHM CS(=O)(=O)NC1CC(NC(=O)c2cccc(O)c2[O-])C1 ZINC000801463523 804836333 /nfs/dbraw/zinc/83/63/33/804836333.db2.gz OYUXLYNNPAOHCV-UHFFFAOYSA-N -1 3 300.336 -0.092 20 10 DBCDHM CN(C)S(=O)(=O)N(C)CC(=O)NCc1c([O-])cccc1F ZINC000928709237 807817982 /nfs/dbraw/zinc/81/79/82/807817982.db2.gz ZUDRFQZTRLVKPB-UHFFFAOYSA-N -1 3 319.358 -0.114 20 10 DBCDHM C[C@H](O)[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001168765148 833328428 /nfs/dbraw/zinc/32/84/28/833328428.db2.gz LDEHGJLHTWHSOX-CPCISQLKSA-N -1 3 318.351 -0.765 20 10 DBCDHM O=C(C[C@@H]1CNCCS1(=O)=O)NCc1c([O-])cccc1F ZINC001122258462 829564000 /nfs/dbraw/zinc/56/40/00/829564000.db2.gz WFYBMFNVVRBBIJ-SECBINFHSA-N -1 3 316.354 -0.076 20 10 DBCDHM O=C(CN1C(=O)CSC1=S)NCCCc1c[n-][nH]c1=O ZINC001144848560 831259944 /nfs/dbraw/zinc/25/99/44/831259944.db2.gz 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NS(=O)(=O)CCOCCNC(=O)c1cccc(O)c1[O-] ZINC000857255729 806113961 /nfs/dbraw/zinc/11/39/61/806113961.db2.gz UJUSIYUVWZNDOR-UHFFFAOYSA-N -1 3 304.324 -0.867 20 10 DBCDHM COC(=O)CCNC(=O)CCNC(=O)c1cccc(O)c1[O-] ZINC000863157078 806346194 /nfs/dbraw/zinc/34/61/94/806346194.db2.gz HIBMZYQHMJDFQT-UHFFFAOYSA-N -1 3 310.306 -0.103 20 10 DBCDHM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cccc(O)c1[O-] ZINC000700330333 803912881 /nfs/dbraw/zinc/91/28/81/803912881.db2.gz ZDJNMVWXYWYJPJ-WCBMZHEXSA-N -1 3 301.320 -0.360 20 10 DBCDHM CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1[O-] ZINC000790647816 804691042 /nfs/dbraw/zinc/69/10/42/804691042.db2.gz ZEAPKGUEQLPLLK-SNVBAGLBSA-N -1 3 321.333 -0.435 20 10 DBCDHM C[C@@](O)(CO)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000801975448 804841345 /nfs/dbraw/zinc/84/13/45/804841345.db2.gz QAIACDUNIDYPJY-LBPRGKRZSA-N -1 3 318.351 -0.763 20 10 DBCDHM C[C@](O)(CO)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000801975447 804841866 /nfs/dbraw/zinc/84/18/66/804841866.db2.gz 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834860842 /nfs/dbraw/zinc/86/08/42/834860842.db2.gz GMNUBUPAJPOAEW-UHFFFAOYSA-N -1 3 315.351 -0.505 20 10 DBCDHM C[C@@](Cn1cccn1)(NC(=O)c1cccc(O)c1[O-])C(N)=O ZINC001457043450 1012845650 /nfs/dbraw/zinc/84/56/50/1012845650.db2.gz RGZHKBMIALXCLS-AWEZNQCLSA-N -1 3 304.306 -0.032 20 10 DBCDHM CS(=O)(=O)CCOCCNC(=O)c1cccc(O)c1[O-] ZINC000279088049 377640550 /nfs/dbraw/zinc/64/05/50/377640550.db2.gz FTVIUZRPXXBRNF-UHFFFAOYSA-N -1 3 303.336 -0.111 20 10 DBCDHM CS(=O)(=O)N[C@H]1CCN(C(=O)c2cccc(O)c2[O-])C1 ZINC000274993623 130280890 /nfs/dbraw/zinc/28/08/90/130280890.db2.gz SDFRYYDFOLHQEV-QMMMGPOBSA-N -1 3 300.336 -0.139 20 10 DBCDHM CNC(=O)CN1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1 ZINC000267612139 524073529 /nfs/dbraw/zinc/07/35/29/524073529.db2.gz RPUDCXPRHVQDAM-UHFFFAOYSA-N -1 3 307.350 -0.090 20 10 DBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCOCCN2)c1 ZINC000854691131 806051919 /nfs/dbraw/zinc/05/19/19/806051919.db2.gz BOLGJDDDXRQIRR-UHFFFAOYSA-N -1 3 315.351 -0.259 20 10 DBCDHM 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