smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1CS[C@H](c2cc(Cl)cc(Cl)c2[O-])[NH2+]1 ZINC000000087621 361126228 /nfs/dbraw/zinc/12/62/28/361126228.db2.gz ARUVJGDFRGFHKM-VXNVDRBHSA-N -1 1 294.159 2.487 50 10 CECAMM COCCn1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000007734757 170299439 /nfs/dbraw/zinc/29/94/39/170299439.db2.gz ZWPVRAKXUYZJAI-XFFZJAGNSA-N -1 1 296.417 2.240 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000012339016 284868408 /nfs/dbraw/zinc/86/84/08/284868408.db2.gz AVXJAQDWWJILLN-YVMONPNESA-N -1 1 266.303 2.084 50 10 CECAMM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000000118040 361131895 /nfs/dbraw/zinc/13/18/95/361131895.db2.gz JXIVBOLOHGUYQW-UHFFFAOYSA-N -1 1 295.291 2.355 50 10 CECAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OC ZINC000012339020 361377816 /nfs/dbraw/zinc/37/78/16/361377816.db2.gz DCFBHAYQQWSRFH-TWGQIWQCSA-N -1 1 281.358 2.193 50 10 CECAMM O=C1[N-]C(=S)SC1=CNCc1ccccc1Cl ZINC000020032684 361575010 /nfs/dbraw/zinc/57/50/10/361575010.db2.gz IAWLNOPRBVSQQJ-RMKNXTFCSA-N -1 1 284.793 2.419 50 10 CECAMM O=C1[N-]C(=S)SC1=CNCc1ccc(Cl)cc1 ZINC000020032734 361574946 /nfs/dbraw/zinc/57/49/46/361574946.db2.gz GPXQORMBULVSKM-TWGQIWQCSA-N -1 1 284.793 2.419 50 10 CECAMM N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21 ZINC000003861625 303232852 /nfs/dbraw/zinc/23/28/52/303232852.db2.gz ZMQUJOAYCWMNSD-UHFFFAOYSA-N -1 1 252.251 2.455 50 10 CECAMM Cc1cc(=O)n2[n-]c(=O)c(N=Nc3ccccc3)c2[nH]1 ZINC000102506975 280305332 /nfs/dbraw/zinc/30/53/32/280305332.db2.gz DELDPUNTSBPABY-FOCLMDBBSA-N -1 1 269.264 2.040 50 10 CECAMM C[C@@H](c1ccccc1O)N(C)C(=O)c1ncccc1[O-] ZINC000225420260 344545117 /nfs/dbraw/zinc/54/51/17/344545117.db2.gz MYDCBFMCSZPPSD-JTQLQIEISA-N -1 1 272.304 2.326 50 10 CECAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1 ZINC000000369682 361166097 /nfs/dbraw/zinc/16/60/97/361166097.db2.gz NBGPHTAKUGGRHL-UHFFFAOYSA-N -1 1 294.288 2.101 50 10 CECAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1 ZINC000001092572 361198397 /nfs/dbraw/zinc/19/83/97/361198397.db2.gz DGXJIOAPRQOTFP-BJMVGYQFSA-N -1 1 281.358 2.193 50 10 CECAMM Cc1cccc(N2[N-]C(=O)/C(=C\c3ccccc3O)C2=O)c1 ZINC000003767539 361290334 /nfs/dbraw/zinc/29/03/34/361290334.db2.gz JSDBJMLYKHYGAB-GXDHUFHOSA-N -1 1 294.310 2.162 50 10 CECAMM COc1cc([O-])c(C(=O)c2cccc(O)c2O)c(OC)c1 ZINC000014639665 361459297 /nfs/dbraw/zinc/45/92/97/361459297.db2.gz IYKKVJSOAPKTPD-UHFFFAOYSA-N -1 1 290.271 2.052 50 10 CECAMM CCc1ccc2c(c1)C(=C1SC(=S)[N-]C1=O)C(=O)N2 ZINC000001202709 394451622 /nfs/dbraw/zinc/45/16/22/394451622.db2.gz ILAOMSIXGFEZNT-KTKRTIGZSA-N -1 1 290.369 2.060 50 10 CECAMM O=C(CSc1ccccn1)c1ccc([O-])c(O)c1 ZINC000005395322 170094906 /nfs/dbraw/zinc/09/49/06/170094906.db2.gz LLBVHNUDZBQSHD-UHFFFAOYSA-N -1 1 261.302 2.468 50 10 CECAMM CCN1C(=O)C(=CC=Cc2ccco2)C(=O)[N-]C1=S ZINC000000088085 276145368 /nfs/dbraw/zinc/14/53/68/276145368.db2.gz HVNYBVYQEWRZQQ-RVAGFXNCSA-N -1 1 276.317 2.323 50 10 CECAMM O=C1[N-]C(=S)S/C1=C/N1CCCc2ccccc21 ZINC000003174339 280281645 /nfs/dbraw/zinc/28/16/45/280281645.db2.gz VBNUDHAWBGNKOJ-DHZHZOJOSA-N -1 1 276.386 2.429 50 10 CECAMM CC(NCCc1ccccc1)=C1SC(=S)[N-]C1=O ZINC000252507860 329942055 /nfs/dbraw/zinc/94/20/55/329942055.db2.gz WVHPTMMUEPAGJI-PKNBQFBNSA-N -1 1 278.402 2.198 50 10 CECAMM CN(C)c1ccc(C=C2SC(=S)[N-]C2=O)s1 ZINC000012624258 282280724 /nfs/dbraw/zinc/28/07/24/282280724.db2.gz DZGVNMQALFEYRG-ALCCZGGFSA-N -1 1 270.404 2.303 50 10 CECAMM O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21 ZINC000000058117 361122584 /nfs/dbraw/zinc/12/25/84/361122584.db2.gz SBHXYTNGIZCORC-ZDUSSCGKSA-N -1 1 288.255 2.216 50 10 metabolite,world CECAMM CCOC(=O)c1c[nH]nc1NN=C1C=CC(=O)C=C1[O-] ZINC000004817980 170022690 /nfs/dbraw/zinc/02/26/90/170022690.db2.gz MMDBVRGMYWKPBF-JQIJEIRASA-N -1 1 276.252 2.413 50 10 CECAMM O=C1[N-]C(=S)SC1=Cc1ccc(O)c(O)c1 ZINC000003163877 361265787 /nfs/dbraw/zinc/26/57/87/361265787.db2.gz WVCFNVNKWVWZFT-XBXARRHUSA-N -1 1 253.304 2.427 50 10 CECAMM O=C1[N-]C(=S)SC1=CNCc1ccccc1Cl ZINC000100390847 364546050 /nfs/dbraw/zinc/54/60/50/364546050.db2.gz IAWLNOPRBVSQQJ-TWGQIWQCSA-N -1 1 284.793 2.419 50 10 CECAMM Cc1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000014129081 361448561 /nfs/dbraw/zinc/44/85/61/361448561.db2.gz UFBUMHCTBSUKDL-UITAMQMPSA-N -1 1 280.330 2.392 50 10 CECAMM O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc([O-])ccc21 ZINC000014728182 361459545 /nfs/dbraw/zinc/45/95/45/361459545.db2.gz RZPNYDYGMFMXLQ-ZDUSSCGKSA-N -1 1 288.255 2.216 50 10 CECAMM CC(=O)Nc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000003141277 277064773 /nfs/dbraw/zinc/06/47/73/277064773.db2.gz JOYWUPKLLQWEGW-UXBLZVDNSA-N -1 1 278.358 2.134 50 10 CECAMM Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000013686046 282616593 /nfs/dbraw/zinc/61/65/93/282616593.db2.gz FPMWHFGJPSJZHO-XFFZJAGNSA-N -1 1 299.355 2.275 50 10 CECAMM Cc1cc(C)nc(SCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000000111949 361130742 /nfs/dbraw/zinc/13/07/42/361130742.db2.gz JQXFBAGVXOGSNK-UHFFFAOYSA-N -1 1 290.344 2.480 50 10 CECAMM COC(=O)c1sc2cc(OC)c(OC)cc2c1[O-] ZINC000044125966 175144210 /nfs/dbraw/zinc/14/42/10/175144210.db2.gz SLAYEFBZLFTJKJ-UHFFFAOYSA-N -1 1 268.290 2.411 50 10 CECAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccccc3)C2=O)cc1 ZINC000005010227 292140756 /nfs/dbraw/zinc/14/07/56/292140756.db2.gz GNQGYLFIRQADEG-PTNGSMBKSA-N -1 1 278.311 2.456 50 10 CECAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000012368669 286267515 /nfs/dbraw/zinc/26/75/15/286267515.db2.gz ORGCJYCWFZQEFX-TWGQIWQCSA-N -1 1 251.332 2.184 50 10 CECAMM O=C1c2ccc([O-])cc2OC[C@@H]1Cc1ccc(O)c(O)c1 ZINC000013481927 361429114 /nfs/dbraw/zinc/42/91/14/361429114.db2.gz KCUXSQJYIWEGRG-JTQLQIEISA-N -1 1 286.283 2.237 50 10 biogenic,in-vitro CECAMM COc1ccc(C=C2SC(=S)[N-]C2=O)c(OC)c1 ZINC000013597820 361433643 /nfs/dbraw/zinc/43/36/43/361433643.db2.gz AXWRYCWHNVYLQW-YHYXMXQVSA-N -1 1 281.358 2.193 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\c1ccc(F)c(F)c1 ZINC000009460249 296359652 /nfs/dbraw/zinc/35/96/52/296359652.db2.gz FZMFOYLUEXQYND-YWEYNIOJSA-N -1 1 257.286 2.454 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1 ZINC000005172555 280281555 /nfs/dbraw/zinc/28/15/55/280281555.db2.gz VGDGBMXDKZEVTF-YDCWOTKKSA-N -1 1 282.302 2.233 50 10 CECAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1c(O)ccc2ccccc21 ZINC000013081282 280281661 /nfs/dbraw/zinc/28/16/61/280281661.db2.gz HQKYMVHLBNIESB-UHFFFAOYSA-N -1 1 298.323 2.300 50 10 CECAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1c(O)ccc2ccccc21 ZINC000013081282 280281663 /nfs/dbraw/zinc/28/16/63/280281663.db2.gz HQKYMVHLBNIESB-UHFFFAOYSA-N -1 1 298.323 2.300 50 10 CECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(O)ccc2ccccc21 ZINC000013081282 280281664 /nfs/dbraw/zinc/28/16/64/280281664.db2.gz HQKYMVHLBNIESB-UHFFFAOYSA-N -1 1 298.323 2.300 50 10 CECAMM Cc1nc(NCc2cccc(Br)c2[O-])n(C)n1 ZINC000162484789 344467601 /nfs/dbraw/zinc/46/76/01/344467601.db2.gz VEHANIFAMSBTBB-UHFFFAOYSA-N -1 1 297.156 2.204 50 10 CECAMM CCn1ncc(C=C2SC(=S)[N-]C2=O)c1C ZINC000002573449 361241619 /nfs/dbraw/zinc/24/16/19/361241619.db2.gz JHFHNTHPLINCJF-YWEYNIOJSA-N -1 1 253.352 2.112 50 10 CECAMM CCOC(=O)c1nc[n-]c1N=Nc1c(C)nn(C)c1C ZINC000006294458 170189204 /nfs/dbraw/zinc/18/92/04/170189204.db2.gz UIJGNGFUFHRZND-FOCLMDBBSA-N -1 1 276.300 2.352 50 10 CECAMM CCn1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009089677 170363203 /nfs/dbraw/zinc/36/32/03/170363203.db2.gz MXDPMCMBRZFDMJ-UHFFFAOYSA-N -1 1 299.355 2.416 50 10 CECAMM CCn1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009089677 170363204 /nfs/dbraw/zinc/36/32/04/170363204.db2.gz MXDPMCMBRZFDMJ-UHFFFAOYSA-N -1 1 299.355 2.416 50 10 CECAMM CCn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000009089677 170363206 /nfs/dbraw/zinc/36/32/06/170363206.db2.gz MXDPMCMBRZFDMJ-UHFFFAOYSA-N -1 1 299.355 2.416 50 10 CECAMM Cc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013799966 361442170 /nfs/dbraw/zinc/44/21/70/361442170.db2.gz LXPUOCCHIOCFKW-PTNGSMBKSA-N -1 1 278.311 2.456 50 10 CECAMM CC(=O)c1c(C)oc2ccc([O-])c(CN3CCOCC3)c21 ZINC000019338964 361528342 /nfs/dbraw/zinc/52/83/42/361528342.db2.gz AUBNUSKWVBCELL-UHFFFAOYSA-N -1 1 289.331 2.482 50 10 CECAMM Cc1cc(C)c(O)c(C=C2SC(=S)[N-]C2=O)c1 ZINC000003110049 291818609 /nfs/dbraw/zinc/81/86/09/291818609.db2.gz MWGOODOXMGJYGQ-UITAMQMPSA-N -1 1 265.359 2.498 50 10 CECAMM CN(C)c1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000018180762 282288472 /nfs/dbraw/zinc/28/84/72/282288472.db2.gz UOUVLKPLCQPNES-UHFFFAOYSA-N -1 1 275.333 2.348 50 10 CECAMM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000018180762 282288476 /nfs/dbraw/zinc/28/84/76/282288476.db2.gz UOUVLKPLCQPNES-UHFFFAOYSA-N -1 1 275.333 2.348 50 10 CECAMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000018180762 282288479 /nfs/dbraw/zinc/28/84/79/282288479.db2.gz UOUVLKPLCQPNES-UHFFFAOYSA-N -1 1 275.333 2.348 50 10 CECAMM O=C([O-])[C@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2[O-])[NH2+]1 ZINC000000087617 361126132 /nfs/dbraw/zinc/12/61/32/361126132.db2.gz ARUVJGDFRGFHKM-APPZFPTMSA-N -1 1 294.159 2.487 50 10 CECAMM Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccccc1 ZINC000000067286 394447856 /nfs/dbraw/zinc/44/78/56/394447856.db2.gz CKZJWURHZVLUET-NTEUORMPSA-N -1 1 297.383 2.439 50 10 CECAMM O=C1CCN(/N=N/c2cccc(C(F)(F)F)c2)[N-]1 ZINC000001395510 361203269 /nfs/dbraw/zinc/20/32/69/361203269.db2.gz PVADLVZKNFJEJP-JQIJEIRASA-N -1 1 258.203 2.441 50 10 CECAMM CC(NCCc1ccccc1)=C1SC(=S)[N-]C1=O ZINC000252507859 371450643 /nfs/dbraw/zinc/45/06/43/371450643.db2.gz WVHPTMMUEPAGJI-LUAWRHEFSA-N -1 1 278.402 2.198 50 10 CECAMM O=c1[nH][nH]cc1C=Nc1ccccc1C(F)(F)F ZINC000003210168 361268409 /nfs/dbraw/zinc/26/84/09/361268409.db2.gz WHCMTDYZOQGGHC-ALCCZGGFSA-N -1 1 255.199 2.117 50 10 CECAMM O=C1C([O-])=C(c2ccccc2)C(=O)[C@H]1c1ccccc1 ZINC000100021015 364539015 /nfs/dbraw/zinc/53/90/15/364539015.db2.gz OHQNFRSPZUPPSG-ZIAGYGMSSA-N -1 1 264.280 2.275 50 10 CECAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1O ZINC000006297426 260022595 /nfs/dbraw/zinc/02/25/95/260022595.db2.gz PCTZLDOIVAVMME-UITAMQMPSA-N -1 1 267.331 2.301 50 10 CECAMM CNc1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000005931330 277302354 /nfs/dbraw/zinc/30/23/54/277302354.db2.gz QOCOAKSVMBCKKY-UITAMQMPSA-N -1 1 295.345 2.125 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\c1coc2ccccc2c1=O ZINC000004107707 280282097 /nfs/dbraw/zinc/28/20/97/280282097.db2.gz VOQKYYMMDXMDIG-YHYXMXQVSA-N -1 1 289.337 2.282 50 10 CECAMM O=C1[N-]C(=S)SC1=Cc1cccc(O)c1O ZINC000002536920 361239662 /nfs/dbraw/zinc/23/96/62/361239662.db2.gz NLLGSRAFJAIEKU-QPJJXVBHSA-N -1 1 253.304 2.427 50 10 CECAMM Cc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000004550369 394456920 /nfs/dbraw/zinc/45/69/20/394456920.db2.gz SPNIWWAWCNWTAY-RVDMUPIBSA-N -1 1 278.311 2.456 50 10 CECAMM CCOC(=O)c1nc[n-]c1N=Nc1c(C)n[nH]c1C ZINC000006160243 170179880 /nfs/dbraw/zinc/17/98/80/170179880.db2.gz KDNLINSLJLGGJH-WUKNDPDISA-N -1 1 262.273 2.342 50 10 CECAMM O=c1[n-]n2c([nH]c3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000103674830 285202687 /nfs/dbraw/zinc/20/26/87/285202687.db2.gz NAESCOIQDLEDTA-ISLYRVAYSA-N -1 1 295.302 2.220 50 10 CECAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1 ZINC000012567284 361392584 /nfs/dbraw/zinc/39/25/84/361392584.db2.gz DGXJIOAPRQOTFP-YHYXMXQVSA-N -1 1 281.358 2.193 50 10 CECAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3)C2=O)cc1 ZINC000000059958 394447787 /nfs/dbraw/zinc/44/77/87/394447787.db2.gz GNQGYLFIRQADEG-RVDMUPIBSA-N -1 1 278.311 2.456 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\c1ccc([N+](=O)[O-])s1 ZINC000012339028 280281596 /nfs/dbraw/zinc/28/15/96/280281596.db2.gz MKKRMSXOQAWSBY-HYXAFXHYSA-N -1 1 272.332 2.145 50 10 CECAMM CC(NCc1ccccc1)=C1SC(=S)[N-]C1=O ZINC000210105570 538766973 /nfs/dbraw/zinc/76/69/73/538766973.db2.gz PUBDZFMWGODFPN-NTMALXAHSA-N -1 1 264.375 2.156 50 10 CECAMM Cc1ccsc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000004671937 361325489 /nfs/dbraw/zinc/32/54/89/361325489.db2.gz JGVPOYPATDMBCN-FNORWQNLSA-N -1 1 266.347 2.153 50 10 CECAMM O=C1[N-]C(=S)S/C1=C\N1CCCc2ccccc21 ZINC000003174340 296359612 /nfs/dbraw/zinc/35/96/12/296359612.db2.gz 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