smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c1 ZINC000780837607 578701000 /nfs/dbraw/zinc/70/10/00/578701000.db2.gz KJKKUJRRRFDREU-UHFFFAOYSA-N -2 3 346.361 0.980 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@](F)(C(=O)[O-])C2)c1 ZINC000832699514 588497745 /nfs/dbraw/zinc/49/77/45/588497745.db2.gz JDHIZTNRZGHFIJ-ZDUSSCGKSA-N -2 3 346.336 0.403 20 10 ECCDHL CC(C)C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000819972617 587499985 /nfs/dbraw/zinc/49/99/85/587499985.db2.gz RQSPZMWIUBZHAO-NSHDSACASA-N -2 3 344.389 0.993 20 10 ECCDHL Cc1cc(Br)c([O-])c(CN2CC3(C2)NC(=O)[N-]C3=O)c1 ZINC000897906347 586381438 /nfs/dbraw/zinc/38/14/38/586381438.db2.gz QYDMGOLPWNHZAS-UHFFFAOYSA-N -2 3 340.177 0.857 20 10 ECCDHL CC(C)N(CC(=O)[O-])C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000820004072 587502242 /nfs/dbraw/zinc/50/22/42/587502242.db2.gz CPRIJFGNMJQPSE-UHFFFAOYSA-N -2 3 330.362 0.699 20 10 ECCDHL O=C1[N-]C(=O)N2CCN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C[C@H]12 ZINC000779433082 579315855 /nfs/dbraw/zinc/31/58/55/579315855.db2.gz PLDZLLXKFAJUGK-SNVBAGLBSA-N -2 3 340.723 0.690 20 10 ECCDHL O=C1[N-]C(=O)C2(CN(Cc3cccc(Br)c3[O-])C2)N1 ZINC000897907275 586381408 /nfs/dbraw/zinc/38/14/08/586381408.db2.gz VHTRWRBGTAEADV-UHFFFAOYSA-N -2 3 326.150 0.549 20 10 ECCDHL O=C(CN1CC(=O)[N-]C1=O)NCc1cccc(Br)c1[O-] ZINC000277562825 437230964 /nfs/dbraw/zinc/23/09/64/437230964.db2.gz POAUDZJFXUUPRU-UHFFFAOYSA-N -2 3 342.149 0.323 20 10 ECCDHL O=C1[N-]C(=O)N2CCN(Cc3cccc(Br)c3[O-])C[C@H]12 ZINC000779433070 579315886 /nfs/dbraw/zinc/31/58/86/579315886.db2.gz PAVWQKFSJYLLTN-SNVBAGLBSA-N -2 3 340.177 0.891 20 10 ECCDHL CNC(=O)NC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000737542721 578505454 /nfs/dbraw/zinc/50/54/54/578505454.db2.gz HMDIRAIOQPZWEX-UHFFFAOYSA-N -2 3 329.740 0.388 20 10 ECCDHL O=C([O-])CN(CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1[O-] ZINC000739783804 579712477 /nfs/dbraw/zinc/71/24/77/579712477.db2.gz LIZGVOBXWYWUQL-UHFFFAOYSA-N -2 3 342.779 0.791 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCCC(=O)[O-])c1 ZINC000820894460 587562218 /nfs/dbraw/zinc/56/22/18/587562218.db2.gz UMBYAWKDIJMCQF-UHFFFAOYSA-N -2 3 330.362 0.748 20 10 ECCDHL CC(C)(CC(=O)[O-])NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000833456474 588542400 /nfs/dbraw/zinc/54/24/00/588542400.db2.gz XVRFACJFJBEJMN-UHFFFAOYSA-N -2 3 330.362 0.747 20 10 ECCDHL CC(=O)c1cc(Cl)cc(CN2CCN3C(=O)[N-]C(=O)[C@H]3C2)c1[O-] ZINC000778953612 579312863 /nfs/dbraw/zinc/31/28/63/579312863.db2.gz PXFPWWOYYPOYTD-GFCCVEGCSA-N -2 3 337.763 0.984 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@H](NC(=O)[O-])C2)c1 ZINC000740000832 579726661 /nfs/dbraw/zinc/72/66/61/579726661.db2.gz LMWSXQDDDZKPDT-SECBINFHSA-N -2 3 343.361 0.246 20 10 ECCDHL C[C@H](NC(=O)[O-])[C@@H]1CN(Cc2cc3c(cc2[O-])OC[C@@H]3O)CCO1 ZINC000833820806 588569960 /nfs/dbraw/zinc/56/99/60/588569960.db2.gz UJUHXEIHLZNBIO-FGEZKYSXSA-N -2 3 338.360 0.675 20 10 ECCDHL O=C([O-])C=Cc1ccc(N2CC[C@]3(C2)NC(=O)[N-]C3=O)c([N+](=O)[O-])c1 ZINC000739625279 579699063 /nfs/dbraw/zinc/69/90/63/579699063.db2.gz OENIXGJZDSOMEU-TXTHVTMNSA-N -2 3 346.299 0.481 20 10 ECCDHL O=C([O-])C=Cc1ccc(N2CC[C@@]3(C2)NC(=O)[N-]C3=O)c([N+](=O)[O-])c1 ZINC000739625276 579699101 /nfs/dbraw/zinc/69/91/01/579699101.db2.gz OENIXGJZDSOMEU-OMDKTOEGSA-N -2 3 346.299 0.481 20 10 ECCDHL CC(C)(CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000826596305 588072772 /nfs/dbraw/zinc/07/27/72/588072772.db2.gz NYDKEANERUTTKK-UHFFFAOYSA-N -2 3 330.362 0.604 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCSCC(=O)[O-])c1 ZINC000738164268 579609226 /nfs/dbraw/zinc/60/92/26/579609226.db2.gz QTJWYLWSZMAULR-UHFFFAOYSA-N -2 3 348.402 0.311 20 10 ECCDHL O=C([O-])NCCNC(=O)[C@H]1CCCN(C(=O)c2cc([O-])cs2)C1 ZINC000740658214 579758168 /nfs/dbraw/zinc/75/81/68/579758168.db2.gz ARCORNNNHPJNRS-VIFPVBQESA-N -2 3 341.389 0.690 20 10 ECCDHL O=C(NCc1cc(Br)ccc1[O-])c1n[nH]c(=O)[n-]c1=O ZINC000804737118 586063159 /nfs/dbraw/zinc/06/31/59/586063159.db2.gz INDSNCYZMYFHRI-UHFFFAOYSA-N -2 3 341.121 0.681 20 10 ECCDHL COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)COCC(=O)[O-] ZINC000844254633 589105498 /nfs/dbraw/zinc/10/54/98/589105498.db2.gz ZNPSZECRTGCHKK-UHFFFAOYSA-N -2 3 345.735 0.648 20 10 ECCDHL COCCOCCOCCS(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000844661029 589114782 /nfs/dbraw/zinc/11/47/82/589114782.db2.gz WWQZWXASJLJNOG-UHFFFAOYSA-N -2 3 337.369 0.953 20 10 ECCDHL COC(=O)CN(Cc1nc(=O)[n-][nH]1)Cc1cc(Cl)ccc1[O-] ZINC000271643528 436693221 /nfs/dbraw/zinc/69/32/21/436693221.db2.gz SEUONMWRNABGBN-UHFFFAOYSA-N -2 3 326.740 0.632 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000820894603 587562199 /nfs/dbraw/zinc/56/21/99/587562199.db2.gz YXEWTHODOWQNAZ-LLVKDONJSA-N -2 3 342.373 0.843 20 10 ECCDHL CN(CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000739697164 579704659 /nfs/dbraw/zinc/70/46/59/579704659.db2.gz HQMUXKGSRFMZER-UHFFFAOYSA-N -2 3 331.350 0.103 20 10 ECCDHL COC(=O)CN(Cc1nc(=O)n(C)[n-]1)Cc1cc(Cl)ccc1[O-] ZINC000754063951 579412162 /nfs/dbraw/zinc/41/21/62/579412162.db2.gz DLWWPBQRXQSJBJ-UHFFFAOYSA-N -2 3 340.767 0.643 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@H](C(=O)[O-])C2)c1 ZINC000818648559 587442552 /nfs/dbraw/zinc/44/25/52/587442552.db2.gz YQPILWMBEYANDA-MRVPVSSYSA-N -2 3 328.346 0.310 20 10 ECCDHL O=C(CN1CC(=O)[N-]C1=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000807837447 587137849 /nfs/dbraw/zinc/13/78/49/587137849.db2.gz QICCHHCUNZPBNL-UHFFFAOYSA-N -2 3 332.143 0.867 20 10 ECCDHL CN(CCCNC(=O)[O-])C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000739674914 579702196 /nfs/dbraw/zinc/70/21/96/579702196.db2.gz MULSNUIETFVIOX-UHFFFAOYSA-N -2 3 345.377 0.493 20 10 ECCDHL COc1c([O-])c(CN[C@@H](C(=O)[O-])c2ccnn2C)ccc1[N+](=O)[O-] ZINC000843038284 589047504 /nfs/dbraw/zinc/04/75/04/589047504.db2.gz FYOKACAQSCBIRY-LLVKDONJSA-N -2 3 336.304 0.958 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H](CC(=O)[O-])C2CC2)c1 ZINC000832699577 588497761 /nfs/dbraw/zinc/49/77/61/588497761.db2.gz LIMGYICUFSEUOY-NSHDSACASA-N -2 3 342.373 0.747 20 10 ECCDHL COCc1cc([O-])ccc1[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000863410367 590011962 /nfs/dbraw/zinc/01/19/62/590011962.db2.gz BSBWZMQPLINMMV-UHFFFAOYSA-N -2 3 342.333 0.981 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1 ZINC000820894126 587562209 /nfs/dbraw/zinc/56/22/09/587562209.db2.gz BLDNSPXMOBMYPR-SNVBAGLBSA-N -2 3 328.346 0.453 20 10 ECCDHL CC(=O)N[C@H](C)C(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000833395600 588538788 /nfs/dbraw/zinc/53/87/88/588538788.db2.gz PXFTYTUKWGYKDT-MRVPVSSYSA-N -2 3 328.752 0.983 20 10 ECCDHL NS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000758169328 579467948 /nfs/dbraw/zinc/46/79/48/579467948.db2.gz OSMOSWPNYITHKH-UHFFFAOYSA-N -2 3 346.361 0.980 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CC(=O)[O-])C2CC2)c1 ZINC000832699576 588497814 /nfs/dbraw/zinc/49/78/14/588497814.db2.gz LIMGYICUFSEUOY-LLVKDONJSA-N -2 3 342.373 0.747 20 10 ECCDHL O=C([N-]CC1CN(C(=O)c2c(F)ccc(O)c2[O-])C1)C(F)(F)F ZINC000881447866 590456372 /nfs/dbraw/zinc/45/63/72/590456372.db2.gz DGKCLPKFXMDJFH-UHFFFAOYSA-N -2 3 336.241 0.987 20 10 ECCDHL O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1cccc(Br)c1[O-] ZINC000277607309 437237366 /nfs/dbraw/zinc/23/73/66/437237366.db2.gz UWZUJVLKQSEZDJ-QMMMGPOBSA-N -2 3 342.149 0.369 20 10 ECCDHL CC(C)(C)[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000833422239 588540930 /nfs/dbraw/zinc/54/09/30/588540930.db2.gz BOUNVGRQTDOZER-NSHDSACASA-N -2 3 344.389 0.993 20 10 ECCDHL CCO[N-]C(=O)CN1C(=O)CN(Cc2cc(Cl)ccc2[O-])C1=O ZINC000844738180 589118978 /nfs/dbraw/zinc/11/89/78/589118978.db2.gz OEHNLMPZGNHBGH-UHFFFAOYSA-N -2 3 341.751 0.878 20 10 ECCDHL CNS(=O)(=O)c1cc(NC(=O)c2cccc(O)c2[O-])ccc1[O-] ZINC000807384440 587126028 /nfs/dbraw/zinc/12/60/28/587126028.db2.gz KGTMXOLGXRJFQY-UHFFFAOYSA-N -2 3 338.341 0.964 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000820894604 587562352 /nfs/dbraw/zinc/56/23/52/587562352.db2.gz YXEWTHODOWQNAZ-NSHDSACASA-N -2 3 342.373 0.843 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCN(C(=O)[O-])C2)c1 ZINC000740003192 579726770 /nfs/dbraw/zinc/72/67/70/579726770.db2.gz WMCXJOHWVJNEFN-SECBINFHSA-N -2 3 343.361 0.246 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@H]2CC(=O)[O-])c1 ZINC000832699338 588497694 /nfs/dbraw/zinc/49/76/94/588497694.db2.gz GEOIGZDECODTHE-JTQLQIEISA-N -2 3 342.373 0.843 20 10 ECCDHL CN(C)[S@](C)(=O)=NS(=O)(=O)[N-]c1ccc([O-])c(F)c1F ZINC000882737191 590578660 /nfs/dbraw/zinc/57/86/60/590578660.db2.gz BVSSBLFLCRBDQS-LJQANCHMSA-N -2 3 329.350 0.902 20 10 ECCDHL CS(=O)(=O)NCCN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000738165104 579609378 /nfs/dbraw/zinc/60/93/78/579609378.db2.gz LTHBQGXOSQJDCN-UHFFFAOYSA-N -2 3 336.797 0.481 20 10 ECCDHL O=C1[N-]C(=O)N2CCN(Cc3cccc(Br)c3[O-])C[C@@H]12 ZINC000779433069 579315816 /nfs/dbraw/zinc/31/58/16/579315816.db2.gz PAVWQKFSJYLLTN-JTQLQIEISA-N -2 3 340.177 0.891 20 10 ECCDHL CC(=O)c1cc(CN(C)CC(=O)[O-])c([O-])c(CN2CCOCC2)c1 ZINC000738586153 579639991 /nfs/dbraw/zinc/63/99/91/579639991.db2.gz PMQXEXZHUBSYQW-UHFFFAOYSA-N -2 3 336.388 0.943 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N(CC(=O)[O-])C2CC2)c1 ZINC000833737482 588563636 /nfs/dbraw/zinc/56/36/36/588563636.db2.gz GAVKBMBNUHXDDN-UHFFFAOYSA-N -2 3 328.346 0.453 20 10 ECCDHL C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H]1C(=O)[O-] ZINC000828385183 588175639 /nfs/dbraw/zinc/17/56/39/588175639.db2.gz GPDMEURVAWMXCD-KWQFWETISA-N -2 3 342.373 0.556 20 10 ECCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](C(=O)[O-])C2CC2)c1 ZINC000833737168 588563650 /nfs/dbraw/zinc/56/36/50/588563650.db2.gz BXTVGNCTIDDTNV-NSHDSACASA-N -2 3 328.346 0.357 20 10 ECCDHL COC(=O)Cn1cc(S(=O)(=O)[N-]c2ccc([O-])cc2F)cn1 ZINC000758171586 579468154 /nfs/dbraw/zinc/46/81/54/579468154.db2.gz VWPCGOAWXMXPPO-UHFFFAOYSA-N -2 3 329.309 0.702 20 10 ECCDHL O=C([O-])CCNC(=O)CN(Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000833237172 588530294 /nfs/dbraw/zinc/53/02/94/588530294.db2.gz UUQODKUFBDUWSG-CQSZACIVSA-N -2 3 336.388 0.964 20 10 ECCDHL O=C(CNC(=O)c1cccc([O-])c1)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784826503 578758057 /nfs/dbraw/zinc/75/80/57/578758057.db2.gz PNCDHAZJHPWYQJ-UHFFFAOYSA-N -2 3 345.307 0.959 20 10 ECCDHL CC(=O)c1cc(Cl)cc(CN2CCN3C(=O)[N-]C(=O)[C@@H]3C2)c1[O-] ZINC000778953613 579312868 /nfs/dbraw/zinc/31/28/68/579312868.db2.gz PXFPWWOYYPOYTD-LBPRGKRZSA-N -2 3 337.763 0.984 20 10 ECCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c(C)onc1N ZINC000821190528 587577624 /nfs/dbraw/zinc/57/76/24/587577624.db2.gz ABXTVAJAHWTRLZ-UHFFFAOYSA-N -2 3 327.318 0.858 20 10 ECCDHL C[C@H](NC(=O)[O-])[C@H]1CN(Cc2cc3c(cc2[O-])OC[C@@H]3O)CCO1 ZINC000833820805 588570126 /nfs/dbraw/zinc/57/01/26/588570126.db2.gz UJUHXEIHLZNBIO-DYQSUWPFSA-N -2 3 338.360 0.675 20 10 ECCDHL CCNC(=O)NC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000737121432 578479480 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