smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000000179008 371551725 /nfs/dbraw/zinc/55/17/25/371551725.db2.gz NRTWAQJCJBUTAG-FMIVXFBMSA-N 0 2 282.255 2.786 50 10 CFCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc[nH]2)C1=O ZINC000017857803 372136506 /nfs/dbraw/zinc/13/65/06/372136506.db2.gz CHOCQGLIHOQWMM-XFXZXTDPSA-N 0 2 295.298 2.830 50 10 CFCALN O=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1 ZINC000037246053 372662654 /nfs/dbraw/zinc/66/26/54/372662654.db2.gz PDIDOROAESSGMH-UHFFFAOYSA-N 0 2 260.249 2.618 50 10 CFCALN C[NH2+]c1cc(C(=O)[O-])c(Nc2ccccc2)c(F)c1N ZINC000082238092 374728080 /nfs/dbraw/zinc/72/80/80/374728080.db2.gz ZPXZGLKEUFRIQG-UHFFFAOYSA-N 0 2 275.283 2.891 50 10 CFCALN Cc1csc(-c2coc3c(O)c(O)ccc3c2=O)n1 ZINC000006452284 170202447 /nfs/dbraw/zinc/20/24/47/170202447.db2.gz JQGPLJLQKKFASE-UHFFFAOYSA-N 0 2 275.285 2.636 50 10 CFCALN Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1 ZINC000003998698 371827179 /nfs/dbraw/zinc/82/71/79/371827179.db2.gz FHVNBKUGDCJKHS-UHFFFAOYSA-N 0 2 290.377 2.691 50 10 CFCALN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000103674937 375758143 /nfs/dbraw/zinc/75/81/43/375758143.db2.gz YYBGAFLEVZCTAX-VHEBQXMUSA-N 0 2 294.318 2.509 50 10 CFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cccnc1 ZINC000016488418 134696228 /nfs/dbraw/zinc/69/62/28/134696228.db2.gz RLTYLOVZSOTXHF-LCYFTJDESA-N 0 2 293.282 2.588 50 10 CFCALN O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 ZINC000003871176 304816821 /nfs/dbraw/zinc/81/68/21/304816821.db2.gz GSAOUZGPXSGVRS-UHFFFAOYSA-N 0 2 254.241 2.871 50 10 biogenic,in-vivo CFCALN O=C1NN=C(c2ccccc2)C1=CNc1ccc(F)cc1F ZINC000100411622 375621096 /nfs/dbraw/zinc/62/10/96/375621096.db2.gz YZAUNXQNVLORIX-FMIVXFBMSA-N 0 2 299.280 2.795 50 10 CFCALN Cn1cccc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013774376 372049786 /nfs/dbraw/zinc/04/97/86/372049786.db2.gz BQKXFSHVCPBHAY-RAXLEYEMSA-N 0 2 295.298 2.532 50 10 CFCALN O=C1NN=C(C(F)(F)F)C1=CNc1ccccc1Cl ZINC000100408751 375621143 /nfs/dbraw/zinc/62/11/43/375621143.db2.gz TVYKPJDGBLQHDD-AATRIKPKSA-N 0 2 289.644 2.684 50 10 CFCALN O=c1c2ccc(O)cc2occ1-c1ccc(O)c(O)c1 ZINC000000391976 371603654 /nfs/dbraw/zinc/60/36/54/371603654.db2.gz DDKGKOOLFLYZDL-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 endogenous,in-man CFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 ZINC000000501759 371631916 /nfs/dbraw/zinc/63/19/16/371631916.db2.gz PKJZXZGSIFOFSD-FMIVXFBMSA-N 0 2 281.271 2.521 50 10 CFCALN Oc1c(Cl)cc(Cl)cc1CN1CCOCC1 ZINC000031969705 372424004 /nfs/dbraw/zinc/42/40/04/372424004.db2.gz NBTBIZYFQFBWFA-UHFFFAOYSA-N 0 2 262.136 2.531 50 10 CFCALN O=C1NN=C(c2ccccc2)C1=CNc1ccc(F)cc1F ZINC000100411624 375621258 /nfs/dbraw/zinc/62/12/58/375621258.db2.gz YZAUNXQNVLORIX-XFXZXTDPSA-N 0 2 299.280 2.795 50 10 CFCALN CCc1ccc(N=Nc2c(N)[nH]n3c2nc(C)cc3=O)cc1 ZINC000096191607 375475181 /nfs/dbraw/zinc/47/51/81/375475181.db2.gz PDTAQDKTINXZLR-VHEBQXMUSA-N 0 2 296.334 2.891 50 10 CFCALN CCn1nc(C)c(-c2c(O)c(=O)n(C)c3ccccc32)c1C ZINC000526052599 261082923 /nfs/dbraw/zinc/08/29/23/261082923.db2.gz ROTNVNODPAPESE-UHFFFAOYSA-N 0 2 297.358 2.744 50 10 CFCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc[nH]1 ZINC000009058772 393471106 /nfs/dbraw/zinc/47/11/06/393471106.db2.gz JOMLKGQUNVDHQN-WQLSENKSSA-N 0 2 299.261 2.661 50 10 CFCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)s1 ZINC000020256174 171110931 /nfs/dbraw/zinc/11/09/31/171110931.db2.gz BPUASWFKPAYYIK-UHFFFAOYSA-N 0 2 269.347 2.563 50 10 CFCALN Cc1nc(-c2coc3c(O)c(O)ccc3c2=O)cs1 ZINC000004026732 371829428 /nfs/dbraw/zinc/82/94/28/371829428.db2.gz VMVYMIWOVFQGAH-UHFFFAOYSA-N 0 2 275.285 2.636 50 10 CFCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000008664814 371898040 /nfs/dbraw/zinc/89/80/40/371898040.db2.gz NIHUFAQPUIVLKQ-LCYFTJDESA-N 0 2 295.298 2.830 50 10 CFCALN Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[nH]c2=O)cc1 ZINC000245239250 382996827 /nfs/dbraw/zinc/99/68/27/382996827.db2.gz GUYUPWKVBCLPRK-CQSZACIVSA-N 0 2 294.314 2.525 50 10 CFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000009109556 393470265 /nfs/dbraw/zinc/47/02/65/393470265.db2.gz NRTWAQJCJBUTAG-XFXZXTDPSA-N 0 2 282.255 2.786 50 10 CFCALN CCOC(=O)c1sc2c([nH+]c3c(C)cccn32)c1[O-] ZINC000045027524 393568570 /nfs/dbraw/zinc/56/85/70/393568570.db2.gz XKTZPJDOSMIVDI-UHFFFAOYSA-N 0 2 276.317 2.740 50 10 CFCALN COC(=O)c1sc2c(cnc3ccccc23)c1O ZINC000026508018 292041050 /nfs/dbraw/zinc/04/10/50/292041050.db2.gz AUBJQRCRVBKCJZ-UHFFFAOYSA-N 0 2 259.286 2.942 50 10 CFCALN Cc1nc(C)c(S(=O)(=O)Nc2ccc(O)c(C)c2)s1 ZINC000095464218 375458440 /nfs/dbraw/zinc/45/84/40/375458440.db2.gz SXEJVFYIJHKMBP-UHFFFAOYSA-N 0 2 298.389 2.575 50 10 CFCALN O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 ZINC000000057757 371519963 /nfs/dbraw/zinc/51/99/63/371519963.db2.gz YLQLFNHURAYJDR-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 biogenic,in-vitro CFCALN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1cccs1 ZINC000000073737 371523210 /nfs/dbraw/zinc/52/32/10/371523210.db2.gz UBSQSQLJOBQCJF-UHFFFAOYSA-N 0 2 289.765 2.908 50 10 CFCALN Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[nH]c2=O)cc1 ZINC000245239249 382997028 /nfs/dbraw/zinc/99/70/28/382997028.db2.gz GUYUPWKVBCLPRK-AWEZNQCLSA-N 0 2 294.314 2.525 50 10 CFCALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3)c2n1 ZINC000101472256 397593393 /nfs/dbraw/zinc/59/33/93/397593393.db2.gz WDTXYNDTDNJONO-WUKNDPDISA-N 0 2 268.280 2.741 50 10 CFCALN COCC1=NN(C)C(=O)C1=NNc1ccc(C)cc1 ZINC000004323476 371849244 /nfs/dbraw/zinc/84/92/44/371849244.db2.gz LCQYFMGLGCTYJK-CCEZHUSRSA-N 0 2 260.297 2.996 50 10 CFCALN Nc1[nH][nH]c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000252618185 383422035 /nfs/dbraw/zinc/42/20/35/383422035.db2.gz LERDJNVXZLTIOK-UHFFFAOYSA-N 0 2 271.202 2.719 50 10 CFCALN CC1=NN(C)C(=O)C1=NNc1ccc2c(c1)COCO2 ZINC000004709796 170002784 /nfs/dbraw/zinc/00/27/84/170002784.db2.gz NWMNVCRSDOULMY-PFONDFGASA-N 0 2 274.280 2.716 50 10 CFCALN COc1ccccc1C1C(=O)c2ccccc2C1=O ZINC000100795007 185725391 /nfs/dbraw/zinc/72/53/91/185725391.db2.gz WVXVPDQRRZKAJY-UHFFFAOYSA-N 0 2 252.269 2.858 50 10 CFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccoc1 ZINC000000087055 371527172 /nfs/dbraw/zinc/52/71/72/371527172.db2.gz FZEKARQRBCLVKV-XYOKQWHBSA-N 0 2 282.255 2.786 50 10 CFCALN Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O ZINC000000202220 371558035 /nfs/dbraw/zinc/55/80/35/371558035.db2.gz AXEGYQIJLMUXKW-UHFFFAOYSA-N 0 2 286.316 2.755 50 10 CFCALN CCOC(=O)c1sc(SC)c(C(=O)OCC)c1O ZINC000000481489 371628168 /nfs/dbraw/zinc/62/81/68/371628168.db2.gz KTJAKAXEDBGSJJ-UHFFFAOYSA-N 0 2 290.362 2.529 50 10 CFCALN O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 ZINC000003871633 371820766 /nfs/dbraw/zinc/82/07/66/371820766.db2.gz FXNFHKRTJBSTCS-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 aggregator,biogenic,in-vivo CFCALN O=c1c(O)c(O)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000003871633 371820771 /nfs/dbraw/zinc/82/07/71/371820771.db2.gz FXNFHKRTJBSTCS-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 aggregator,biogenic,in-vivo CFCALN O=C1NN=C(C(F)(F)F)C1=CNc1ccccc1Cl ZINC000100408744 375621179 /nfs/dbraw/zinc/62/11/79/375621179.db2.gz TVYKPJDGBLQHDD-WAYWQWQTSA-N 0 2 289.644 2.684 50 10 CFCALN CCOC(=O)c1sc2c([nH+]c3ccc(C)cn32)c1[O-] ZINC000045027526 393567825 /nfs/dbraw/zinc/56/78/25/393567825.db2.gz NMLYGIYJCBNQPG-UHFFFAOYSA-N 0 2 276.317 2.740 50 10 CFCALN Oc1ccc(C2=NNc3nc4ccccc4nc3O2)cc1 ZINC000004648780 371869691 /nfs/dbraw/zinc/86/96/91/371869691.db2.gz UHKWVCHIWKZKQQ-UHFFFAOYSA-N 0 2 278.271 2.502 50 10 CFCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc(C)cc3=O)cc1 ZINC000100131316 375614391 /nfs/dbraw/zinc/61/43/91/375614391.db2.gz HOWORGVLNVSMBZ-ISLYRVAYSA-N 0 2 282.307 2.637 50 10 CFCALN O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 ZINC000006092199 170175031 /nfs/dbraw/zinc/17/50/31/170175031.db2.gz PVFGJHYLIHMCQD-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 biogenic,in-vivo CFCALN Cc1cc(O)ccc1NS(=O)(=O)c1cccs1 ZINC000004735749 170007791 /nfs/dbraw/zinc/00/77/91/170007791.db2.gz OVFJSJMEVZWKRQ-UHFFFAOYSA-N 0 2 269.347 2.563 50 10 CFCALN O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 ZINC000000039320 371513895 /nfs/dbraw/zinc/51/38/95/371513895.db2.gz ZJZSQGDOCUHCCW-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 CFCALN O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc21 ZINC000000391977 371603638 /nfs/dbraw/zinc/60/36/38/371603638.db2.gz GYLUFQJZYAJQDI-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 endogenous,in-man CFCALN O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12 ZINC000008379245 371898033 /nfs/dbraw/zinc/89/80/33/371898033.db2.gz UVNAKQKRGANHMN-UHFFFAOYSA-N 0 2 299.238 2.779 50 10 CFCALN O=c1c(-c2ccccc2)coc2cc(O)c(O)cc21 ZINC000005999775 170166797 /nfs/dbraw/zinc/16/67/97/170166797.db2.gz RELBLTGUBMEHHL-UHFFFAOYSA-N 0 2 254.241 2.871 50 10 CFCALN Cc1nc(-c2c(C)oc3c(O)c(O)ccc3c2=O)cs1 ZINC000005955713 371887213 /nfs/dbraw/zinc/88/72/13/371887213.db2.gz AOCKFCNJNJXNEF-UHFFFAOYSA-N 0 2 289.312 2.945 50 10 CFCALN COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 ZINC000100287485 375617873 /nfs/dbraw/zinc/61/78/73/375617873.db2.gz QAVWHDUAVOGFOQ-UHFFFAOYSA-N 0 2 282.295 2.867 50 10 CFCALN O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12 ZINC000006093399 170175724 /nfs/dbraw/zinc/17/57/24/170175724.db2.gz BMZFZTMWBCFKSS-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 endogenous,in-man CFCALN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000334159104 348445436 /nfs/dbraw/zinc/44/54/36/348445436.db2.gz YYBGAFLEVZCTAX-UHFFFAOYSA-N 0 2 294.318 2.509 50 10 CFCALN COc1ccc(-n2c(O)c(C=O)c3ccccc3c2=O)cc1 ZINC000102420449 375673904 /nfs/dbraw/zinc/67/39/04/375673904.db2.gz JEVVGZZDPCFDNS-GDNBJRDFSA-N 0 2 295.294 2.781 50 10 CFCALN O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 ZINC000000057657 371519571 /nfs/dbraw/zinc/51/95/71/371519571.db2.gz COCYGNDCWFKTMF-UHFFFAOYSA-N 0 2 254.241 2.871 50 10 biogenic,in-vitro CFCALN CN(C)c1ccccc1NCc1cc([N+](=O)[O-])ccc1O ZINC000095448699 375453849 /nfs/dbraw/zinc/45/38/49/375453849.db2.gz XFAGPVQMESMHMO-UHFFFAOYSA-N 0 2 287.319 2.979 50 10 CFCALN O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 ZINC000000039319 371514337 /nfs/dbraw/zinc/51/43/37/371514337.db2.gz JHGZYXRWZXMYBZ-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 CFCALN O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 ZINC000000057915 371520020 /nfs/dbraw/zinc/52/00/20/371520020.db2.gz HJCIUNMVLYBADX-UHFFFAOYSA-N 0 2 270.240 2.577 50 10 CFCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc(C)cc3=O)cc1 ZINC000334158914 348445464 /nfs/dbraw/zinc/44/54/64/348445464.db2.gz HOWORGVLNVSMBZ-UHFFFAOYSA-N 0 2 282.307 2.637 50 10 CFCALN O=C(C=C(O)c1ccccc1)C(O)=CC(=O)c1ccccc1 ZINC000100161445 375614185 /nfs/dbraw/zinc/61/41/85/375614185.db2.gz DXOCHFDLWWHNBR-UHFFFAOYSA-N 0 2 294.306 2.671 50 10 CFCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc[nH]1 ZINC000017028645 372126477 /nfs/dbraw/zinc/12/64/77/372126477.db2.gz URLUVPFUFFJKTD-NTMALXAHSA-N 0 2 299.261 2.661 50 10 CFCALN