smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(C)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1C ZINC000004815334 181155898 /nfs/dbraw/zinc/15/58/98/181155898.db2.gz CWWNWSMKUUSKIE-WJDWOHSUSA-N -1 1 309.369 2.586 50 10 DFCAMM CCCOc1ccccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000016667695 182056655 /nfs/dbraw/zinc/05/66/55/182056655.db2.gz VLYWRCZMSZDECH-SSZFMOIBSA-N -1 1 322.364 2.937 50 10 DFCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OC ZINC000001082906 425576111 /nfs/dbraw/zinc/57/61/11/425576111.db2.gz PVRRCAXMBSOURY-WEVVVXLNSA-N -1 1 315.803 2.846 50 10 DFCAMM O=c1nc(-c2sc3ncccc3c2[O-])[nH]c2ccsc21 ZINC000006585768 425628421 /nfs/dbraw/zinc/62/84/21/425628421.db2.gz RAJIKIUVTJDHKX-UHFFFAOYSA-N -1 1 301.352 2.967 50 10 DFCAMM Cc1[n-][nH]c(=O)c1C=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000075279973 398795193 /nfs/dbraw/zinc/79/51/93/398795193.db2.gz ARGMMLRNLCFMBP-NTUHNPAUSA-N -1 1 316.748 2.883 50 10 DFCAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3c[nH]c4ccccc34)C2=O)cc1 ZINC000019732129 182139038 /nfs/dbraw/zinc/13/90/38/182139038.db2.gz BOCYGXOYLQSFTA-YBEGLDIGSA-N -1 1 317.348 2.938 50 10 DFCAMM [O-]c1c(CN2CCOCC2)cc(Br)c2cccnc12 ZINC000019897708 182162096 /nfs/dbraw/zinc/16/20/96/182162096.db2.gz STXBBDMWKRQJOH-UHFFFAOYSA-N -1 1 323.190 2.535 50 10 DFCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1O ZINC000012339022 425723079 /nfs/dbraw/zinc/72/30/79/425723079.db2.gz ARKQCBSGSQCIEZ-YWEYNIOJSA-N -1 1 316.201 2.644 50 10 DFCAMM CC(C)Cn1[n-]c2c(ccc3c2C(=O)c2ccccc2C3=O)c1=O ZINC000100079317 426481227 /nfs/dbraw/zinc/48/12/27/426481227.db2.gz SBWFUVLEPGWLNR-UHFFFAOYSA-N -1 1 320.348 2.761 50 10 DFCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccnc1 ZINC000008656687 425672338 /nfs/dbraw/zinc/67/23/38/425672338.db2.gz YISGMOZSGOGYOU-QPEQYQDCSA-N -1 1 315.423 2.978 50 10 in-vitro DFCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1O ZINC000015018412 425778360 /nfs/dbraw/zinc/77/83/60/425778360.db2.gz HKVQFQDFGYGDCE-UITAMQMPSA-N -1 1 315.803 2.933 50 10 DFCAMM Cc1cccc2cc(C=C3SC(=S)[N-]C3=O)c(=O)[nH]c12 ZINC000015277054 425782188 /nfs/dbraw/zinc/78/21/88/425782188.db2.gz IEKLBZDVOZCAPI-UXBLZVDNSA-N -1 1 302.380 2.738 50 10 DFCAMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)c(OCC)c1 ZINC000013476293 425755091 /nfs/dbraw/zinc/75/50/91/425755091.db2.gz VHVMYHWYNQIYTA-GHXNOFRVSA-N -1 1 309.412 2.973 50 10 DFCAMM CC(=O)c1cc(C)c([O-])c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000028580910 425822214 /nfs/dbraw/zinc/82/22/14/425822214.db2.gz WNYGUSURFFUJKJ-UHFFFAOYSA-N -1 1 309.321 2.699 50 10 DFCAMM Cc1[n-][nH]c(=O)c1C=C1C(C)=NN(c2ccc(C)c(C)c2)C1=O ZINC000075253100 426068667 /nfs/dbraw/zinc/06/86/67/426068667.db2.gz XZGXFCPLYHMCCJ-NVNXTCNLSA-N -1 1 310.357 2.847 50 10 DFCAMM O=C(NCCCSc1nccs1)c1ccc([O-])cc1F ZINC000097046094 426442536 /nfs/dbraw/zinc/44/25/36/426442536.db2.gz UEJJTCRYKYMZEP-UHFFFAOYSA-N -1 1 312.391 2.900 50 10 DFCAMM O=C(c1ncccc1[O-])N(Cc1ccco1)Cc1ccccc1O ZINC000131990202 398854046 /nfs/dbraw/zinc/85/40/46/398854046.db2.gz SEWMFRBNDOMKPA-UHFFFAOYSA-N -1 1 324.336 2.928 50 10 DFCAMM O=C1[N-]C(=S)NC1=Cc1cccn1-c1ccc(Cl)cc1 ZINC000033715982 425842211 /nfs/dbraw/zinc/84/22/11/425842211.db2.gz ATVSMFNNQGWPQZ-WQLSENKSSA-N -1 1 303.774 2.887 50 10 DFCAMM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2O)N1 ZINC000000188477 280072386 /nfs/dbraw/zinc/07/23/86/280072386.db2.gz OBBYLBAQSYGCOE-ZBFHGGJFSA-N -1 1 308.337 2.562 50 10 DFCAMM COc1c(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc2ccccc21 ZINC000075110286 398786412 /nfs/dbraw/zinc/78/64/12/398786412.db2.gz RYYXYFZFBITOJE-UHFFFAOYSA-N -1 1 312.350 2.603 50 10 DFCAMM COc1c(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc2ccccc21 ZINC000075110286 398786416 /nfs/dbraw/zinc/78/64/16/398786416.db2.gz RYYXYFZFBITOJE-UHFFFAOYSA-N -1 1 312.350 2.603 50 10 DFCAMM COc1c(C=C2C(=O)[N-]C(=S)NC2=O)ccc2ccccc21 ZINC000075110286 398786418 /nfs/dbraw/zinc/78/64/18/398786418.db2.gz RYYXYFZFBITOJE-UHFFFAOYSA-N -1 1 312.350 2.603 50 10 DFCAMM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2O)N1 ZINC000000188474 304151007 /nfs/dbraw/zinc/15/10/07/304151007.db2.gz OBBYLBAQSYGCOE-GOEBONIOSA-N -1 1 308.337 2.562 50 10 DFCAMM CCN(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000000994493 425574366 /nfs/dbraw/zinc/57/43/66/425574366.db2.gz JZGZISAPPGCXGO-GHRIWEEISA-N -1 1 321.380 2.604 50 10 DFCAMM Cc1cc([P@H](=O)[O-])c(C)n1-c1ccc(Br)cc1 ZINC000003206916 425612317 /nfs/dbraw/zinc/61/23/17/425612317.db2.gz CYCNZOYHSYWAJU-UHFFFAOYSA-N -1 1 314.119 2.949 50 10 DFCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1ccc[nH]1 ZINC000017720409 425787859 /nfs/dbraw/zinc/78/78/59/425787859.db2.gz NMYDDDULJJBWCV-FMIVXFBMSA-N -1 1 303.387 2.814 50 10 DFCAMM Cc1ccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCC2)cc1 ZINC000334159048 427746026 /nfs/dbraw/zinc/74/60/26/427746026.db2.gz JBQJVUONXVOWTO-UHFFFAOYSA-N -1 1 309.329 2.941 50 10 DFCAMM O=C1[N-]C(=S)S/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000685944393 546412231 /nfs/dbraw/zinc/41/22/31/546412231.db2.gz GVMCFKDKNNMGQX-LCYFTJDESA-N -1 1 316.451 2.874 50 10 DFCAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000001424966 425581435 /nfs/dbraw/zinc/58/14/35/425581435.db2.gz XWIOEOFDMHSQPF-SFQUDFHCSA-N -1 1 321.380 2.522 50 10 DFCAMM CCCN(CCC)c1ccc(/C=C2\NC(=S)[N-]C2=O)cc1 ZINC000006832050 181396290 /nfs/dbraw/zinc/39/62/90/181396290.db2.gz DCBRAWCNBALTRF-KAMYIIQDSA-N -1 1 303.431 2.658 50 10 DFCAMM O=C(c1coc2ccc([O-])c(CN3CCOCC3)c21)C1CC1 ZINC000020828205 182248021 /nfs/dbraw/zinc/24/80/21/182248021.db2.gz CGGGUMSLSJHQGT-UHFFFAOYSA-N -1 1 301.342 2.563 50 10 DFCAMM C[C@H]1CC(C)(C)N(C)c2ccc(/C=C3/NC(=S)[N-]C3=O)cc21 ZINC000017246045 257233601 /nfs/dbraw/zinc/23/36/01/257233601.db2.gz ZSJHYOILIDRXOL-XNFYSYIQSA-N -1 1 315.442 2.754 50 10 DFCAMM CCCCN1c2ccccc2C(=C2SC(=S)[N-]C2=O)C1=O ZINC000002688604 425600117 /nfs/dbraw/zinc/60/01/17/425600117.db2.gz YWARGPVRQWFCNT-VAWYXSNFSA-N -1 1 318.423 2.692 50 10 DFCAMM Cc1ccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCC2)cc1 ZINC000004649627 425619631 /nfs/dbraw/zinc/61/96/31/425619631.db2.gz JBQJVUONXVOWTO-VHEBQXMUSA-N -1 1 309.329 2.528 50 10 DFCAMM Cc1c(C)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000005150710 181210319 /nfs/dbraw/zinc/21/03/19/181210319.db2.gz ANZNPUQELKXSCL-UHFFFAOYSA-N -1 1 322.342 2.718 50 10 DFCAMM CCC(NCc1ccc(OC)cc1)=C1SC(=S)[N-]C1=O ZINC000252488797 257258142 /nfs/dbraw/zinc/25/81/42/257258142.db2.gz IZGXZUJNBRCNMM-QXMHVHEDSA-N -1 1 308.428 2.554 50 10 DFCAMM Cc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1O ZINC000000103247 425536098 /nfs/dbraw/zinc/53/60/98/425536098.db2.gz KCSMXKYGJWZDBR-UHFFFAOYSA-N -1 1 322.342 2.718 50 10 DFCAMM Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000295178 425551813 /nfs/dbraw/zinc/55/18/13/425551813.db2.gz ZXTQQPAYZPJIKQ-OQLLNIDSSA-N -1 1 311.410 2.748 50 10 DFCAMM CN1CCC(=C2c3ncc(C(=O)[O-])n3CCc3ccccc32)CC1 ZINC000077270676 426124981 /nfs/dbraw/zinc/12/49/81/426124981.db2.gz HGWYFQCFNPVJKM-UHFFFAOYSA-N -1 1 323.396 2.665 50 10 in-vitro DFCAMM CCOc1cc2c(cc1C=C1SC(=S)[N-]C1=O)O[C@H](C)C2 ZINC000005068108 181200552 /nfs/dbraw/zinc/20/05/52/181200552.db2.gz UNWFAJDBUDTLCF-CWWTZMIASA-N -1 1 321.423 2.898 50 10 DFCAMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000001428379 425581977 /nfs/dbraw/zinc/58/19/77/425581977.db2.gz HQSCENGNYMABTI-UHFFFAOYSA-N -1 1 323.395 2.938 50 10 DFCAMM CCCn1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009013732 425680410 /nfs/dbraw/zinc/68/04/10/425680410.db2.gz XMHNAICQSIAYTM-UHFFFAOYSA-N -1 1 313.382 2.806 50 10 DFCAMM CCCn1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009013732 425680413 /nfs/dbraw/zinc/68/04/13/425680413.db2.gz XMHNAICQSIAYTM-UHFFFAOYSA-N -1 1 313.382 2.806 50 10 DFCAMM CCCn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009013732 425680415 /nfs/dbraw/zinc/68/04/15/425680415.db2.gz XMHNAICQSIAYTM-UHFFFAOYSA-N -1 1 313.382 2.806 50 10 DFCAMM Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)cc1O ZINC000004036422 181066144 /nfs/dbraw/zinc/06/61/44/181066144.db2.gz LWRHTHQUEPYZBR-UHFFFAOYSA-N -1 1 322.342 2.718 50 10 DFCAMM CCCCN1C(=O)C(=CC=Cc2ccco2)C(=O)[N-]C1=S ZINC000006783073 181387433 /nfs/dbraw/zinc/38/74/33/181387433.db2.gz SULBKQYHOFOKGZ-HOGPSILUSA-N -1 1 304.371 2.674 50 10 DFCAMM CCCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC ZINC000005128453 181207074 /nfs/dbraw/zinc/20/70/74/181207074.db2.gz KRQBSGYQYSWNTR-WQLSENKSSA-N -1 1 309.412 2.973 50 10 DFCAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3c[nH]c4ccccc34)C2=O)cc1 ZINC000000439905 425561940 /nfs/dbraw/zinc/56/19/40/425561940.db2.gz BOCYGXOYLQSFTA-MHWRWJLKSA-N -1 1 317.348 2.938 50 10 DFCAMM CCOc1cc2c(cc1C=C1SC(=S)[N-]C1=O)O[C@@H](C)C2 ZINC000005068114 279948736 /nfs/dbraw/zinc/94/87/36/279948736.db2.gz UNWFAJDBUDTLCF-AXSHELLZSA-N -1 1 321.423 2.898 50 10 DFCAMM O=C1[N-]C(=S)S/C1=C/c1c(F)c(F)c(F)c(F)c1F ZINC000008554016 284867684 /nfs/dbraw/zinc/86/76/84/284867684.db2.gz OMQMRJDKPQETSB-HNQUOIGGSA-N -1 1 311.256 2.871 50 10 DFCAMM COc1cc2c(cc1C=C1SC(=S)[N-]C1=O)O[C@H](C)C2 ZINC000009909110 286252491 /nfs/dbraw/zinc/25/24/91/286252491.db2.gz WPIXNJKHTMATRY-WCLCAVJRSA-N -1 1 307.396 2.507 50 10 DFCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1C1CCCC1 ZINC000000379176 425557690 /nfs/dbraw/zinc/55/76/90/425557690.db2.gz GULSBINLAPMQCW-UHFFFAOYSA-N -1 1 317.414 2.975 50 10 DFCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1C1CCCC1 ZINC000000379176 425557696 /nfs/dbraw/zinc/55/76/96/425557696.db2.gz GULSBINLAPMQCW-UHFFFAOYSA-N -1 1 317.414 2.975 50 10 DFCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1C1CCCC1 ZINC000000379176 425557698 /nfs/dbraw/zinc/55/76/98/425557698.db2.gz GULSBINLAPMQCW-UHFFFAOYSA-N -1 1 317.414 2.975 50 10 DFCAMM CCn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000001252903 425575827 /nfs/dbraw/zinc/57/58/27/425575827.db2.gz MFFVPKZRJQLVBJ-XYOKQWHBSA-N -1 1 313.382 2.758 50 10 DFCAMM O=C1[N-]C(=S)S/C1=C\c1cc(O)ccc1Br ZINC000016677630 296359846 /nfs/dbraw/zinc/35/98/46/296359846.db2.gz KDXMHAHJHLRZED-YWEYNIOJSA-N -1 1 316.201 2.644 50 10 DFCAMM O=[N+]([O-])c1ccc([O-])c(CN2CCN(c3ccccc3)CC2)c1 ZINC000004980929 425620463 /nfs/dbraw/zinc/62/04/63/425620463.db2.gz XYBTZCVNDVMXMP-UHFFFAOYSA-N -1 1 313.357 2.623 50 10 DFCAMM COc1ccc(-c2cc(=O)c3c([O-])c(O)c(OC)cc3o2)cc1 ZINC000013484812 425755709 /nfs/dbraw/zinc/75/57/09/425755709.db2.gz UUQJTIHOVGMQIH-UHFFFAOYSA-N -1 1 314.293 2.888 50 10 biogenic,in-vitro DFCAMM COc1ccc(-c2cc([O-])c3c(=O)c(O)c(OC)cc-3o2)cc1 ZINC000013484812 425755711 /nfs/dbraw/zinc/75/57/11/425755711.db2.gz UUQJTIHOVGMQIH-UHFFFAOYSA-N -1 1 314.293 2.888 50 10 biogenic,in-vitro DFCAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3cccc(C)c3O)C2=O)cc1C ZINC000003085435 425608281 /nfs/dbraw/zinc/60/82/81/425608281.db2.gz UFTKFENRESZQRB-MHWRWJLKSA-N -1 1 322.364 2.779 50 10 DFCAMM Cc1[n-][nH]c(=O)c1C=C1C(C)=NN(c2ccc(C)c(C)c2)C1=O ZINC000230143614 398356614 /nfs/dbraw/zinc/35/66/14/398356614.db2.gz XZGXFCPLYHMCCJ-OVCLIPMQSA-N -1 1 310.357 2.847 50 10 DFCAMM O=C1[N-]C(=S)S/C1=C\c1cccc(Oc2ncccn2)c1 ZINC000004088940 181072083 /nfs/dbraw/zinc/07/20/83/181072083.db2.gz KQNYENSWEBYLTF-FLIBITNWSA-N -1 1 315.379 2.758 50 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