smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1F ZINC000162260943 197555885 /nfs/dbraw/zinc/55/58/85/197555885.db2.gz DKGGGRFBFVCGKJ-SOFGYWHQSA-N -2 3 315.366 2.390 10 0 DEAEHL CC1(C)C([N-]S(=O)(=O)c2ccc(CC(=O)[O-])s2)C1(C)C ZINC000092816305 185343850 /nfs/dbraw/zinc/34/38/50/185343850.db2.gz CIPXFLHWIDCEMC-UHFFFAOYSA-N -2 3 317.432 2.088 10 0 DEAEHL Cc1nc(C=Cc2cccc(C#N)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193404077 282350045 /nfs/dbraw/zinc/35/00/45/282350045.db2.gz NARFGAZICXQIDG-FNORWQNLSA-N -2 3 309.325 2.138 10 0 DEAEHL CC[C@@H](C[N-]S(=O)(=O)c1ccc(F)cc1Cl)CC(=O)[O-] ZINC000147336707 186039656 /nfs/dbraw/zinc/03/96/56/186039656.db2.gz HOXULJKLSWNUFB-MRVPVSSYSA-N -2 3 323.773 2.258 10 0 DEAEHL CC[C@H](C[N-]S(=O)(=O)c1cc(F)ccc1Cl)CC(=O)[O-] ZINC000159669567 291656985 /nfs/dbraw/zinc/65/69/85/291656985.db2.gz QSUFYECVXAJRFU-QMMMGPOBSA-N -2 3 323.773 2.258 10 0 DEAEHL CC(C)(C)CCS(=O)(=O)[N-]c1cccc(C(=O)[O-])c1O ZINC000230070944 402347490 /nfs/dbraw/zinc/34/74/90/402347490.db2.gz FFXMTZCDWNTJSX-UHFFFAOYSA-N -2 3 301.364 2.268 10 0 DEAEHL CCC[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000135770128 196502770 /nfs/dbraw/zinc/50/27/70/196502770.db2.gz SLCZHVZHGSUCPJ-SNVBAGLBSA-N -2 3 303.355 2.056 10 0 DEAEHL O=C([O-])[C@H](C[N-]S(=O)(=O)c1ccc(Cl)s1)CC1CC1 ZINC000405340733 424931258 /nfs/dbraw/zinc/93/12/58/424931258.db2.gz CMHMXDKQJDHTLC-QMMMGPOBSA-N -2 3 323.823 2.181 10 0 DEAEHL C[C@H](CC[N-]S(=O)(=O)c1cc(F)cc(F)c1)CCC(=O)[O-] ZINC000079063518 185152085 /nfs/dbraw/zinc/15/20/85/185152085.db2.gz BABAAMAQHAKGBO-VIFPVBQESA-N -2 3 321.345 2.134 10 0 DEAEHL COc1cc([O-])c(C(=O)c2c(C)cc([O-])cc2OC)c([O-])c1 ZINC000014647533 401812796 /nfs/dbraw/zinc/81/27/96/401812796.db2.gz XZDCIORWACLZKX-UHFFFAOYSA-N -3 3 304.298 2.360 10 0 in-vitro DEAEHL O=C([O-])[C@@H]1CCCN(C(=O)c2ccc3c(c2[O-])CCCC3)C1 ZINC000263467407 402772212 /nfs/dbraw/zinc/77/22/12/402772212.db2.gz WYYNRDICBDRTCZ-GFCCVEGCSA-N -2 3 303.358 2.208 10 0 DEAEHL O=C([O-])c1csc(S(=O)(=O)[N-][C@@H]2CCCC23CC3)c1 ZINC000634653749 406208835 /nfs/dbraw/zinc/20/88/35/406208835.db2.gz IIXWKSCDCRTEET-SECBINFHSA-N -2 3 301.389 2.057 10 0 DEAEHL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnccc1Cl ZINC000129318027 196039286 /nfs/dbraw/zinc/03/92/86/196039286.db2.gz AJAFVBAEPZLCKB-UHFFFAOYSA-N -2 3 316.722 2.135 10 0 DEAEHL C[C@@H](CCC(=O)[O-])NC(=O)c1cc([O-])cc(Br)c1 ZINC000700701661 1086330972 /nfs/dbraw/zinc/33/09/72/1086330972.db2.gz FTWYVDNXJOJLLM-ZETCQYMHSA-N -2 3 316.151 2.138 10 0 DEAEHL CCOC(=O)c1cc2cc(C(=O)[O-])nc-2[n-]c1C(F)(F)F ZINC000144628886 355903654 /nfs/dbraw/zinc/90/36/54/355903654.db2.gz OKDQTIVHFFOJCV-UHFFFAOYSA-N -2 3 302.208 2.457 10 0 DEAEHL O=C([O-])c1c2c(sc1[N-]S(=O)(=O)C1CC1)CCCC2 ZINC000080935530 192202835 /nfs/dbraw/zinc/20/28/35/192202835.db2.gz WWSOELQLSOJKQD-UHFFFAOYSA-N -2 3 301.389 2.229 10 0 DEAEHL CCCC[C@H](C)[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000092114664 193162298 /nfs/dbraw/zinc/16/22/98/193162298.db2.gz QETPDEUNWKZRIB-VIFPVBQESA-N -2 3 303.355 2.381 10 0 DEAEHL Cc1nsc(N(C)C(=O)c2ccc(C)cc2[O-])c1C(=O)[O-] ZINC000093013732 193192996 /nfs/dbraw/zinc/19/29/96/193192996.db2.gz CDYCKXSHQIIPJS-UHFFFAOYSA-N -2 3 306.343 2.440 10 0 DEAEHL O=c1[n-]c(-c2ncccn2)nc([O-])c1-c1cccc(Cl)c1 ZINC000093174509 193210855 /nfs/dbraw/zinc/21/08/55/193210855.db2.gz QEPWLAXBERBZCL-UHFFFAOYSA-N -2 3 300.705 2.253 10 0 DEAEHL CC(C)(C)[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC000022142906 182310400 /nfs/dbraw/zinc/31/04/00/182310400.db2.gz WXDVWGCBEBQWKB-UHFFFAOYSA-N -2 3 309.746 2.254 10 0 DEAEHL O=C([O-])CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1[O-] ZINC000692422451 976461675 /nfs/dbraw/zinc/46/16/75/976461675.db2.gz YEKSZLQVBWSTSH-UHFFFAOYSA-N -2 3 315.325 2.215 10 0 DEAEHL CC(C)c1nnsc1C(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000087441661 185224955 /nfs/dbraw/zinc/22/49/55/185224955.db2.gz 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635978035 /nfs/dbraw/zinc/97/80/35/635978035.db2.gz INQJYLUYPAIQAX-HQJQHLMTSA-N -2 3 323.773 2.257 10 0 DEAEHL Cc1cc(S(=O)(=O)[N-][C@@H](C)[C@H](C)C(=O)[O-])sc1Cl ZINC000231807913 356285015 /nfs/dbraw/zinc/28/50/15/356285015.db2.gz DZKUOPFPKHOKRV-BQBZGAKWSA-N -2 3 311.812 2.097 10 0 DEAEHL Cc1cc(S(=O)(=O)[N-][C@H](C)[C@@H](C)C(=O)[O-])sc1Cl ZINC000231807910 356285057 /nfs/dbraw/zinc/28/50/57/356285057.db2.gz DZKUOPFPKHOKRV-RNFRBKRXSA-N -2 3 311.812 2.097 10 0 DEAEHL O=C([O-])c1cc([N-]C(=O)c2nnc(Cl)s2)c(F)cc1F ZINC000157171193 197167256 /nfs/dbraw/zinc/16/72/56/197167256.db2.gz UOSFLBFVUHKXON-UHFFFAOYSA-N -2 3 319.676 2.420 10 0 DEAEHL C[C@@H](C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F)C(C)(C)C ZINC000125202313 195721827 /nfs/dbraw/zinc/72/18/27/195721827.db2.gz IQZVZWRQVTZDSG-VIFPVBQESA-N -2 3 317.382 2.484 10 0 DEAEHL O=C([O-])c1ccc([N-]S(=O)(=O)CC2CCCCC2)c(O)c1 ZINC000049043503 402011290 /nfs/dbraw/zinc/01/12/90/402011290.db2.gz XBVXQJLICYHANS-UHFFFAOYSA-N -2 3 313.375 2.412 10 0 DEAEHL O=C([O-])c1csc(S(=O)(=O)[N-][C@H]2CCCC23CC3)c1 ZINC000634653750 406208494 /nfs/dbraw/zinc/20/84/94/406208494.db2.gz IIXWKSCDCRTEET-VIFPVBQESA-N -2 3 301.389 2.057 10 0 DEAEHL CC[C@H](C)[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-] ZINC000097895135 622883195 /nfs/dbraw/zinc/88/31/95/622883195.db2.gz INQJYLUYPAIQAX-WRWORJQWSA-N -2 3 323.773 2.257 10 0 DEAEHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(F)c2Cl)c[nH]1 ZINC000690247524 976282697 /nfs/dbraw/zinc/28/26/97/976282697.db2.gz OPPYMEMRJHRLJL-UHFFFAOYSA-N -2 3 318.713 2.306 10 0 DEAEHL CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])co1)C1CCCC1 ZINC000694171217 976674407 /nfs/dbraw/zinc/67/44/07/976674407.db2.gz CIXNEQOEDPIOIH-LLVKDONJSA-N -2 3 301.364 2.225 10 0 DEAEHL Cc1nc(CNC(=O)c2cc(C)ccc2[O-])sc1C(=O)[O-] ZINC000110788007 194357902 /nfs/dbraw/zinc/35/79/02/194357902.db2.gz MKCUEPXNOGCRSK-UHFFFAOYSA-N -2 3 306.343 2.094 10 0 DEAEHL C[C@@H]1CC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])co2)C[C@@H]1C ZINC000694154179 976671355 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ZINC000063215583 184278925 /nfs/dbraw/zinc/27/89/25/184278925.db2.gz LHPXIVMYXXKAHJ-UHFFFAOYSA-N -2 3 301.089 2.062 10 0 DEAEHL CC(C)(C)c1nnsc1C(=O)[N-]c1n[n-]c(C(F)(F)F)n1 ZINC000188996201 145020711 /nfs/dbraw/zinc/02/07/11/145020711.db2.gz JLGLJUMZEMOGMW-UHFFFAOYSA-N -2 3 320.300 2.225 10 0 DEAEHL COc1ccc(C(=O)N[C@H](C(=O)[O-])c2cccs2)c([O-])c1 ZINC000129563575 196057462 /nfs/dbraw/zinc/05/74/62/196057462.db2.gz ZOQNJLFPMIVUIH-LBPRGKRZSA-N -2 3 307.327 2.018 10 0 DEAEHL COc1ccc([O-])c(C(=O)N[C@@H](C(=O)[O-])c2cccs2)c1 ZINC000129655249 196064888 /nfs/dbraw/zinc/06/48/88/196064888.db2.gz ZBMFBNNYKDDSKO-GFCCVEGCSA-N -2 3 307.327 2.018 10 0 DEAEHL Cc1ccc(-c2noc([N-]Cc3n[n-]c(C(F)(F)F)n3)n2)cc1 ZINC000359721123 424833199 /nfs/dbraw/zinc/83/31/99/424833199.db2.gz XLLVNAMPZZDAMA-UHFFFAOYSA-N -2 3 324.266 2.794 10 0 DEAEHL O=S(=O)([N-]c1cc([O-])cc(F)c1)c1ccc(Cl)nc1 ZINC000131375017 684199002 /nfs/dbraw/zinc/19/90/02/684199002.db2.gz FOFZGIVQULDXIT-UHFFFAOYSA-N -2 3 302.714 2.381 10 0 DEAEHL 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CC[C@H](C(=O)[O-])c1c(C)nc(Cc2ccc(OC)cc2)[n-]c1=O ZINC000091351859 287514059 /nfs/dbraw/zinc/51/40/59/287514059.db2.gz HVGIUZOXOYICPQ-ZDUSSCGKSA-N -2 3 316.357 2.256 10 0 DEAEHL Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1cccc([O-])c1F ZINC000131520893 684199863 /nfs/dbraw/zinc/19/98/63/684199863.db2.gz UJWHXEWZAXKXGA-UHFFFAOYSA-N -2 3 319.745 2.027 10 0 DEAEHL CSCCCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694147778 976667507 /nfs/dbraw/zinc/66/75/07/976667507.db2.gz HOPOEKRAYOLVLL-UHFFFAOYSA-N -2 3 321.420 2.180 10 0 DEAEHL Cc1ccc(F)c(S(=O)(=O)[N-]CC[C@@H](C)CCC(=O)[O-])c1 ZINC000079063813 185152071 /nfs/dbraw/zinc/15/20/71/185152071.db2.gz PWEOYZUFPDQHFW-JTQLQIEISA-N -2 3 317.382 2.303 10 0 DEAEHL C[C@@H]1CCCC[C@@]1([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000041038240 183158551 /nfs/dbraw/zinc/15/85/51/183158551.db2.gz LDRZVHUKZKPQCP-SKDRFNHKSA-N -2 3 303.405 2.060 10 0 DEAEHL C[C@H]1CCCC[C@]1([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000041038267 183158615 /nfs/dbraw/zinc/15/86/15/183158615.db2.gz 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