smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccccc1O ZINC000005334186 181230878 /nfs/dbraw/zinc/23/08/78/181230878.db2.gz CRIAPAQJXSBRAC-LFIBNONCSA-N 0 2 321.380 3.728 50 10 DHCALN Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1cccs1 ZINC000002788821 563940706 /nfs/dbraw/zinc/94/07/06/563940706.db2.gz OCMGDNWATXYVQX-UHFFFAOYSA-N 0 2 311.428 3.686 50 10 DHCALN Cc1cccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000009318492 563955028 /nfs/dbraw/zinc/95/50/28/563955028.db2.gz CPAPPXTVTMIKNM-ZFBSGXTPSA-N 0 2 322.320 3.651 50 10 DHCALN CC1=NN(C)C(=O)C1=NNc1ccc(OC(F)(F)F)cc1 ZINC000004389862 181106590 /nfs/dbraw/zinc/10/65/90/181106590.db2.gz XBQHAMIWDRCRSL-WUKNDPDISA-N 0 2 300.240 3.748 50 10 DHCALN Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1Cl ZINC000006556403 181354113 /nfs/dbraw/zinc/35/41/13/181354113.db2.gz QZTBVFICBYQPJK-UHFFFAOYSA-N 0 2 302.713 3.833 50 10 DHCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=Cc1ccccc1 ZINC000017027896 563413600 /nfs/dbraw/zinc/41/36/00/563413600.db2.gz COXDMRSXWPMFJU-SBFJKYRKSA-N 0 2 318.332 3.750 50 10 DHCALN Oc1c(Cl)cc(Cl)cc1CNc1cccc2[nH]nnc21 ZINC000019874815 182159128 /nfs/dbraw/zinc/15/91/28/182159128.db2.gz XJDAMRMBKRZMNY-UHFFFAOYSA-N 0 2 309.156 3.582 50 10 DHCALN COc1ccccc1N=N[C@@H]1C(C)=NN(c2ccccc2)C1=O ZINC000102268862 563559062 /nfs/dbraw/zinc/55/90/62/563559062.db2.gz UXNFQAZIRFBOKO-VRTBNJGNSA-N 0 2 308.341 3.570 50 10 DHCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(Cl)c3)c2n1 ZINC000252631140 563919967 /nfs/dbraw/zinc/91/99/67/563919967.db2.gz VIOLTJJTQCXMOC-UHFFFAOYSA-N 0 2 301.737 3.708 50 10 DHCALN Cc1cccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000000086618 563526489 /nfs/dbraw/zinc/52/64/89/563526489.db2.gz CPAPPXTVTMIKNM-UVDQGBRZSA-N 0 2 322.320 3.651 50 10 DHCALN COc1cccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000100663252 563552691 /nfs/dbraw/zinc/55/26/91/563552691.db2.gz JLXUFXYSMWPCQF-VRTBNJGNSA-N 0 2 308.341 3.570 50 10 DHCALN Nc1c(N=Nc2cccc(Cl)c2)c(=O)[nH]n1-c1ccccc1 ZINC000103675124 563561184 /nfs/dbraw/zinc/56/11/84/563561184.db2.gz KXNMGCRPODYLJB-VHEBQXMUSA-N 0 2 313.748 3.817 50 10 DHCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O ZINC000003860685 181050287 /nfs/dbraw/zinc/05/02/87/181050287.db2.gz YDCFOUBAMGLLKA-UHFFFAOYSA-N 0 2 320.300 3.682 50 10 biogenic DHCALN COc1ccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100057349 563545487 /nfs/dbraw/zinc/54/54/87/563545487.db2.gz VMIFGCLMTUIMRX-RUNIHZNKSA-N 0 2 308.341 3.570 50 10 DHCALN COc1cccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000100663254 563552680 /nfs/dbraw/zinc/55/26/80/563552680.db2.gz JLXUFXYSMWPCQF-RUNIHZNKSA-N 0 2 308.341 3.570 50 10 DHCALN Cc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O ZINC000008969861 563951638 /nfs/dbraw/zinc/95/16/38/563951638.db2.gz XAMHEBJNOQXSOV-DBBRDBGQSA-N 0 2 322.320 3.651 50 10 DHCALN COc1ccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100057346 563545540 /nfs/dbraw/zinc/54/55/40/563545540.db2.gz VMIFGCLMTUIMRX-VRTBNJGNSA-N 0 2 308.341 3.570 50 10 DHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000000179619 563575604 /nfs/dbraw/zinc/57/56/04/563575604.db2.gz NTHBAZVSILIFDE-RVDMUPIBSA-N 0 2 306.321 3.502 50 10 DHCALN NC1=NC(=O)NC(=O)C1=NNc1ccccc1Oc1ccccc1 ZINC000102411764 563659824 /nfs/dbraw/zinc/65/98/24/563659824.db2.gz QQGSOFNKELAVRD-QZQOTICOSA-N 0 2 323.312 3.678 50 10 DHCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000000086643 563526437 /nfs/dbraw/zinc/52/64/37/563526437.db2.gz KAAOWFYJWYUWIZ-XEXQVEHGSA-N 0 2 322.320 3.651 50 10 DHCALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccccc1O ZINC000006556665 181354303 /nfs/dbraw/zinc/35/43/03/181354303.db2.gz OYEUAWADGAMQPS-RVDMUPIBSA-N 0 2 321.380 3.728 50 10 DHCALN COc1ccccc1N=N[C@H]1C(C)=NN(c2ccccc2)C1=O ZINC000102268865 563559044 /nfs/dbraw/zinc/55/90/44/563559044.db2.gz UXNFQAZIRFBOKO-RUNIHZNKSA-N 0 2 308.341 3.570 50 10 DHCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000009332648 563408408 /nfs/dbraw/zinc/40/84/08/563408408.db2.gz KAAOWFYJWYUWIZ-RPGBBNPCSA-N 0 2 322.320 3.651 50 10 DHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1 ZINC000006830187 563895409 /nfs/dbraw/zinc/89/54/09/563895409.db2.gz GKVANOKMDGZYTG-GDNBJRDFSA-N 0 2 324.336 3.657 50 10 DHCALN CN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=S ZINC000004812367 181155592 /nfs/dbraw/zinc/15/55/92/181155592.db2.gz DVMAEAJWHKTBGB-XBXARRHUSA-N 0 2 320.222 3.530 50 10 DHCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(Cl)c3)c2n1 ZINC000101738447 563558244 /nfs/dbraw/zinc/55/82/44/563558244.db2.gz VIOLTJJTQCXMOC-ISLYRVAYSA-N 0 2 301.737 3.708 50 10 DHCALN Nc1c(N=Nc2cccc(Cl)c2)c(=O)[nH]n1-c1ccccc1 ZINC000252617642 563610583 /nfs/dbraw/zinc/61/05/83/563610583.db2.gz KXNMGCRPODYLJB-UHFFFAOYSA-N 0 2 313.748 3.817 50 10 DHCALN O=c1c(Oc2ccc(Cl)cc2)coc2c(O)c(O)ccc12 ZINC000002390756 563303680 /nfs/dbraw/zinc/30/36/80/563303680.db2.gz KYPCCGYSEFBCGO-UHFFFAOYSA-N 0 2 304.685 3.650 50 10 DHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3F)C2=O)cc1 ZINC000009043169 563952086 /nfs/dbraw/zinc/95/20/86/563952086.db2.gz QIMXCFPNKLRDTG-GXDHUFHOSA-N 0 2 324.311 3.641 50 10 DHCALN O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCCCC1 ZINC000005478669 181248115 /nfs/dbraw/zinc/24/81/15/181248115.db2.gz JUAACAAMVYLDQS-RAXLEYEMSA-N 0 2 304.440 3.616 50 10 DHCALN O=C1N=C(Nc2cccnc2)SC1=Cc1c[nH]c2ccccc12 ZINC000005478708 181248240 /nfs/dbraw/zinc/24/82/40/181248240.db2.gz ATIHMJYNJALXAA-NVNXTCNLSA-N 0 2 320.377 3.645 50 10 DHCALN