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)(CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000263565493 532630121 /nfs/dbraw/zinc/63/01/21/532630121.db2.gz VRLTVPFQEFSAFN-UHFFFAOYSA-N -2 1 393.234 2.382 20 30 GEEDML C[C@H](CCC[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000567476466 532655673 /nfs/dbraw/zinc/65/56/73/532655673.db2.gz NRCODNOPQNDPOW-MRVPVSSYSA-N -2 1 393.234 2.239 20 30 GEEDML CNC(=O)C(C#N)=C([O-])c1cccc(Oc2cccc(Cl)c2-c2nn[n-]n2)c1 ZINC000736869573 599219147 /nfs/dbraw/zinc/21/91/47/599219147.db2.gz YDMBXZZWAMUHGA-GFCCVEGCSA-N -2 1 396.794 2.381 20 30 GEEDML N#Cc1[n-]c(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)nc1-c1nn[n-]n1 ZINC000737721123 598699619 /nfs/dbraw/zinc/69/96/19/598699619.db2.gz HFULPXFIUIAKPF-UHFFFAOYSA-N -2 1 397.358 2.378 20 30 GEEDML Cc1ccc(F)c2c1C(=N[N-]c1oc(C(C)(C)C)nc1-c1nn[n-]n1)C(=O)N2 ZINC000737344222 598761636 /nfs/dbraw/zinc/76/16/36/598761636.db2.gz CCXDIXWVIXBDRD-UHFFFAOYSA-N -2 1 384.375 2.368 20 30 GEEDML CC(C)Cc1nc(-c2nnn[n-]2)c([N-]N=C2CCN(Cc3ccccc3)C2=O)o1 ZINC000820108172 599336335 /nfs/dbraw/zinc/33/63/35/599336335.db2.gz GPCGLZDJSIJEIF-UHFFFAOYSA-N -2 1 394.439 2.254 20 30 GEEDML CC(C)Cc1nc(-c2nn[n-]n2)c([N-]N=C2CCN(Cc3ccccc3)C2=O)o1 ZINC000820108172 599336336 /nfs/dbraw/zinc/33/63/36/599336336.db2.gz GPCGLZDJSIJEIF-UHFFFAOYSA-N -2 1 394.439 2.254 20 30 GEEDML Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1ccccc1-n1ncc(C#N)c1N ZINC000477420450 599906694 /nfs/dbraw/zinc/90/66/94/599906694.db2.gz DMHYKTQQBUHNCN-UHFFFAOYSA-N -2 1 397.416 2.134 20 30 GEEDML O=C([O-])c1ccc2[nH]cc(C=N[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1 ZINC000833325267 601434282 /nfs/dbraw/zinc/43/42/82/601434282.db2.gz MXASBVASKQZWLQ-UHFFFAOYSA-N -2 1 388.361 2.087 20 30 GEEDML N#C[C@H]1CN(C(=O)c2ccc(NC(=O)[O-])cc2[O-])CCN1Cc1ccccc1 ZINC000740306921 602865174 /nfs/dbraw/zinc/86/51/74/602865174.db2.gz MMOSKILURDOTJC-INIZCTEOSA-N 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CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000466328314 532424856 /nfs/dbraw/zinc/42/48/56/532424856.db2.gz RUPGUYYPCSCKGY-UHFFFAOYSA-N -2 1 387.389 2.009 20 30 GEEDML CC[C@@](C)(C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000565058008 532545792 /nfs/dbraw/zinc/54/57/92/532545792.db2.gz PGJHKBHMKRBLKC-ZDUSSCGKSA-N -2 1 393.234 2.239 20 30 GEEDML N#Cc1cc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)ccc1OC(F)(F)F ZINC000442232577 532729006 /nfs/dbraw/zinc/72/90/06/532729006.db2.gz CUVJYCPHDJKAGH-UHFFFAOYSA-N -2 1 375.284 2.284 20 30 GEEDML CC(C)Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000735850536 598285156 /nfs/dbraw/zinc/28/51/56/598285156.db2.gz SHFWRMZTZJUITK-UHFFFAOYSA-N -2 1 392.423 2.262 20 30 GEEDML N#Cc1[n-]c(NC(=O)CCc2nc3cc(Cl)ccc3s2)nc1-c1nn[n-]n1 ZINC000737706773 598430708 /nfs/dbraw/zinc/43/07/08/598430708.db2.gz ZQBCYURBOHDTCG-UHFFFAOYSA-N -2 1 399.827 2.296 20 30 GEEDML COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)cc1C(=O)[O-] ZINC000831435440 600690233 /nfs/dbraw/zinc/69/02/33/600690233.db2.gz XAOCGQBJNBSEMC-UHFFFAOYSA-N -2 1 394.792 2.497 20 30 GEEDML O=C([O-])N1CCC[C@@H]1[C@@H]1CCCC1=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000834102469 605723781 /nfs/dbraw/zinc/72/37/81/605723781.db2.gz DODPRMZTJHDIQU-BXUZGUMPSA-N -2 1 376.438 2.024 20 30 GEEDML COc1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)ccc1OCC(=O)[O-] ZINC000826178796 608093368 /nfs/dbraw/zinc/09/33/68/608093368.db2.gz MYJKVWLHLVFRQC-RQOWECAXSA-N -2 1 386.389 2.296 20 30 GEEDML COc1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)ccc1OCC(=O)[O-] ZINC000826178796 608093369 /nfs/dbraw/zinc/09/33/69/608093369.db2.gz MYJKVWLHLVFRQC-RQOWECAXSA-N -2 1 386.389 2.296 20 30 GEEDML CCCC[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000263496652 645666629 /nfs/dbraw/zinc/66/66/29/645666629.db2.gz RBKPVSLFCOVQLP-NSHDSACASA-N -2 1 393.234 2.382 20 30 GEEDML CC1(C#N)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000280451873 646683731 /nfs/dbraw/zinc/68/37/31/646683731.db2.gz KXGBPGUMEZLIRP-UHFFFAOYSA-N -2 1 377.447 2.240 20 30 GEEDML C=CCC[C@@H]([N-]S(=O)(=O)c1cc(Br)c(F)cc1F)C(=O)[O-] ZINC000776586614 653361836 /nfs/dbraw/zinc/36/18/36/653361836.db2.gz DNBJOYCGMZPBDB-SNVBAGLBSA-N -2 1 384.198 2.425 20 30 GEEDML CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000263548214 532630341 /nfs/dbraw/zinc/63/03/41/532630341.db2.gz ISCGEXUOLDGDSH-MADCSZMMSA-N -2 1 393.234 2.237 20 30 GEEDML N#Cc1ccc(S(=O)(=O)[N-]c2cc(Br)cc(C(=O)[O-])c2N)cc1 ZINC000550111453 532797573 /nfs/dbraw/zinc/79/75/73/532797573.db2.gz QTSJMPUPZXOIRI-UHFFFAOYSA-N -2 1 396.222 2.402 20 30 GEEDML N#Cc1[n-]c(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)nc1-c1nn[n-]n1 ZINC000737703652 598699472 /nfs/dbraw/zinc/69/94/72/598699472.db2.gz AAMLLRWQYFMPRU-SECBINFHSA-N -2 1 376.302 2.136 20 30 GEEDML C#CCOc1cccc([N-]S(=O)(=O)c2ccc(OCCC(=O)[O-])cc2)c1 ZINC000736089135 599838605 /nfs/dbraw/zinc/83/86/05/599838605.db2.gz GXQABACTBWJKLJ-UHFFFAOYSA-N -2 1 375.402 2.353 20 30 GEEDML COc1ccc([C@H](CC(=O)[O-])[N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1 ZINC000614313058 601976510 /nfs/dbraw/zinc/97/65/10/601976510.db2.gz MKUTTZGHIFSWEI-HNNXBMFYSA-N -2 1 396.371 2.339 20 30 GEEDML C#CCOc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000833366738 605325270 /nfs/dbraw/zinc/32/52/70/605325270.db2.gz HHCFMBXFYLQIAQ-UHFFFAOYSA-N -2 1 376.346 2.106 20 30 GEEDML CC(N=Nc1oc(C(C)(C)C)nc1-c1nn[n-]n1)c1cc(C(=O)[O-])ccc1O ZINC000819781656 606856430 /nfs/dbraw/zinc/85/64/30/606856430.db2.gz BZQOZQNMEQKPNX-UHFFFAOYSA-N -2 1 385.384 2.392 20 30 GEEDML N#Cc1[n-]c(NC(=O)c2cccc(Br)c2Cl)nc1-c1nn[n-]n1 ZINC000826382435 609147373 /nfs/dbraw/zinc/14/73/73/609147373.db2.gz DVAGBFVQBCGPBA-UHFFFAOYSA-N -2 1 393.592 2.130 20 30 GEEDML CC(C)(CC[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000424391030 648626262 /nfs/dbraw/zinc/62/62/62/648626262.db2.gz LYMBBSXNSROGTH-UHFFFAOYSA-N -2 1 393.234 2.239 20 30 GEEDML C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)C(=O)[O-] ZINC000864449416 653737071 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