smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H]1CN(C(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)CCN1C1CC1 ZINC000370997377 530500414 /nfs/dbraw/zinc/50/04/14/530500414.db2.gz GQXMSKAFIXWROY-LLVKDONJSA-N -1 3 388.902 0.879 10 30 GCEEHM C=CCN(CC=C)C(=O)Cn1cc(I)c(=O)[n-]c1=O ZINC000568416062 530559790 /nfs/dbraw/zinc/55/97/90/530559790.db2.gz LZDJLUKBSUYDQT-UHFFFAOYSA-N -1 3 375.166 0.754 10 30 GCEEHM C=C[C@@H]1OCC[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]c1c(C)n[nH]c1C ZINC000349532928 530676421 /nfs/dbraw/zinc/67/64/21/530676421.db2.gz DNFDSIMGOCBGGN-OLZOCXBDSA-N -1 3 392.503 0.421 10 30 GCEEHM N#Cc1ccc(OCCNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)cc1 ZINC000174158612 530988194 /nfs/dbraw/zinc/98/81/94/530988194.db2.gz MZRSLNJCMZAWFZ-UHFFFAOYSA-N -1 3 393.197 0.366 10 30 GCEEHM CCOC(=O)[C@H](C)NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000487347717 531032735 /nfs/dbraw/zinc/03/27/35/531032735.db2.gz 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/nfs/dbraw/zinc/56/40/76/1197564076.db2.gz PMSCCGUJUPHCIK-LBPRGKRZSA-N -1 3 385.442 0.449 10 30 GCEEHM C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc([N-]S(=O)(=O)CC)c(OC)c1 ZINC000273433388 1197564466 /nfs/dbraw/zinc/56/44/66/1197564466.db2.gz PMSCCGUJUPHCIK-GFCCVEGCSA-N -1 3 385.442 0.449 10 30 GCEEHM COC(=O)[C@H]1CCCN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000742620625 1201802977 /nfs/dbraw/zinc/80/29/77/1201802977.db2.gz DUVZHLBGNQUBHH-OLZOCXBDSA-N -1 3 393.465 0.915 10 30 GCEEHM C=CC[C@@H](CO)NS(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)F)cc1 ZINC000568253191 530555874 /nfs/dbraw/zinc/55/58/74/530555874.db2.gz HJNOBXAKMUNNMN-JTQLQIEISA-N -1 3 384.426 0.445 10 30 GCEEHM C=CC[C@@H](CO)NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC ZINC000273567283 531007537 /nfs/dbraw/zinc/00/75/37/531007537.db2.gz ZYYIYORLOQULAN-LBPRGKRZSA-N -1 3 378.472 0.672 10 30 GCEEHM C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)CCCS(=O)(=O)[N-]c1cccnc1 ZINC000424628794 531053512 /nfs/dbraw/zinc/05/35/12/531053512.db2.gz XKIVEMXANAZMCO-ZFWWWQNUSA-N 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ZINC000274679474 1184182088 /nfs/dbraw/zinc/18/20/88/1184182088.db2.gz QZPKUSWSNNULMH-QGZVFWFLSA-N -1 3 384.429 0.922 10 30 GCEEHM C=CCOC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-])C(=O)OC ZINC000436993706 1195054581 /nfs/dbraw/zinc/05/45/81/1195054581.db2.gz GERVLHZKGDPJTE-CABCVRRESA-N -1 3 376.409 0.857 10 30 GCEEHM C=CCOC[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-])C(=O)OC ZINC000436993708 1195055115 /nfs/dbraw/zinc/05/51/15/1195055115.db2.gz GERVLHZKGDPJTE-HUUCEWRRSA-N -1 3 376.409 0.857 10 30 GCEEHM CSc1[n-]c(=O)c(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1C#N ZINC000532272721 1197133204 /nfs/dbraw/zinc/13/32/04/1197133204.db2.gz VNCAGOOBPPFRLX-CQSZACIVSA-N -1 3 389.481 0.759 10 30 GCEEHM N#Cc1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000760230884 1197238651 /nfs/dbraw/zinc/23/86/51/1197238651.db2.gz YORKWYDODLLYIA-UHFFFAOYSA-N -1 3 386.433 0.874 10 30 GCEEHM C[C@@H](CC(=O)OCC(=O)N(C)CC1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000745497155 1201879663 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387.845 0.946 10 30 GCEEHM C#CCN(CC#CC)S(=O)(=O)CCCS(=O)(=O)[N-]c1c(C)n[nH]c1C ZINC000848960556 642582181 /nfs/dbraw/zinc/58/21/81/642582181.db2.gz INAAFWZERFOYIW-UHFFFAOYSA-N -1 3 386.499 0.447 10 30 GCEEHM C#CC[C@@H](COC)NC(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000859037824 642976214 /nfs/dbraw/zinc/97/62/14/642976214.db2.gz RUVOPYKLQHUSST-LBPRGKRZSA-N -1 3 375.397 0.581 10 30 GCEEHM C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000744726464 1201852606 /nfs/dbraw/zinc/85/26/06/1201852606.db2.gz SUQVGJYBJGZPTQ-JSGCOSHPSA-N -1 3 389.408 0.940 10 30 GCEEHM C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000744726467 1201852746 /nfs/dbraw/zinc/85/27/46/1201852746.db2.gz SUQVGJYBJGZPTQ-TZMCWYRMSA-N -1 3 389.408 0.940 10 30 GCEEHM O=C(CN=C1[N-]S(=O)(=O)c2ccccc21)Nc1cc([C@@H]2CCCO2)[nH]n1 ZINC000792673695 1205492127 /nfs/dbraw/zinc/49/21/27/1205492127.db2.gz HWCJJZUWCMHCQK-LBPRGKRZSA-N -1 3 375.410 0.938 10 30 GCEEHM C=CCOC[C@H]([N-]S(=O)(=O)c1c(C)oc(C)c1C(=O)OC)C(=O)OC ZINC000571006908 530515364 /nfs/dbraw/zinc/51/53/64/530515364.db2.gz OZBFMSQGRXJQRV-NSHDSACASA-N -1 3 375.399 0.706 10 30 GCEEHM N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2csc(=O)[n-]2)CC1 ZINC000525924696 530881597 /nfs/dbraw/zinc/88/15/97/530881597.db2.gz RGHIXUWPBIKIBB-UHFFFAOYSA-N -1 3 378.435 0.867 10 30 GCEEHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)[N-]CC(=O)NCC#N)s1 ZINC000511018344 530931681 /nfs/dbraw/zinc/93/16/81/530931681.db2.gz SAKYPEJBCJMNOO-UHFFFAOYSA-N -1 3 386.499 0.371 10 30 GCEEHM CCOC(=O)[C@@H](C)NC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000487347716 531032682 /nfs/dbraw/zinc/03/26/82/531032682.db2.gz VLDSURNOKDOLBM-VHSXEESVSA-N -1 3 387.845 0.946 10 30 GCEEHM CCOC(=O)[C@H](C)NC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000487347715 531032721 /nfs/dbraw/zinc/03/27/21/531032721.db2.gz VLDSURNOKDOLBM-UWVGGRQHSA-N -1 3 387.845 0.946 10 30 GCEEHM C=CC[C@H](CO)NC(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000442600872 531188457 /nfs/dbraw/zinc/18/84/57/531188457.db2.gz DQKQYMJVQALKMG-LLVKDONJSA-N -1 3 379.841 0.994 10 30 GCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCC2CS(=O)(=O)C2)ccc1F ZINC000787339217 641348816 /nfs/dbraw/zinc/34/88/16/641348816.db2.gz UUVZEZKIXGWHQX-UHFFFAOYSA-N -1 3 390.458 0.455 10 30 GCEEHM C#CC(C)(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]c1c(C)n[nH]c1C ZINC000848960573 642582199 /nfs/dbraw/zinc/58/21/99/642582199.db2.gz JRACFOTZPAEGGW-UHFFFAOYSA-N -1 3 376.504 0.832 10 30 GCEEHM C#CC[C@H](COC)NC(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000859037796 642975661 /nfs/dbraw/zinc/97/56/61/642975661.db2.gz RUVOPYKLQHUSST-GFCCVEGCSA-N -1 3 375.397 0.581 10 30 GCEEHM C#CC[C@H](COC)[N-]S(=O)(=O)c1cc(C(=O)OC)sc1C(=O)OC ZINC000859428250 643012384 /nfs/dbraw/zinc/01/23/84/643012384.db2.gz YBVOTFSVPWEYFL-SECBINFHSA-N -1 3 375.424 0.638 10 30 GCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCO[C@@]3(CCOC3)C2)ccc1F ZINC000274679473 1184182097 /nfs/dbraw/zinc/18/20/97/1184182097.db2.gz QZPKUSWSNNULMH-KRWDZBQOSA-N -1 3 384.429 0.922 10 30 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