smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1=C[C@@H]2c3ccccc3N[C@H](c3ccccc3)[C@H]2C1 ZINC000001461981 190971502 /nfs/dbraw/zinc/97/15/02/190971502.db2.gz KQSDERCARYGABK-UWWQBHOKSA-N 0 0 247.341 4.513 40 10 BJCBRN S=C(c1ccccc1)c1cccc2ccccc21 ZINC000001595934 183312122 /nfs/dbraw/zinc/31/21/22/183312122.db2.gz JSLXFEJROZYETE-UHFFFAOYSA-N 0 0 248.350 4.606 40 10 BJCBRN CCCCNc1ccc(Nc2ccccc2)cc1 ZINC000001608815 168879610 /nfs/dbraw/zinc/87/96/10/168879610.db2.gz PIPXINMICYUFAD-UHFFFAOYSA-N 0 0 240.350 4.642 40 10 BJCBRN c1ccc(/N=N/c2ccccc2C2CC2)cc1 ZINC000005600919 183387730 /nfs/dbraw/zinc/38/77/30/183387730.db2.gz FGGHDLHLVNZPLT-WUKNDPDISA-N 0 0 222.291 4.979 40 10 BJCBRN C1=C[C@@H]2c3ccccc3N[C@H](c3ccccc3)[C@@H]2C1 ZINC000006816440 188102591 /nfs/dbraw/zinc/10/25/91/188102591.db2.gz KQSDERCARYGABK-QGPMSJSTSA-N 0 0 247.341 4.513 40 10 BJCBRN C1=C[C@@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]2C1 ZINC000006816473 343583386 /nfs/dbraw/zinc/58/33/86/343583386.db2.gz KQSDERCARYGABK-KYJSFNMBSA-N 0 0 247.341 4.513 40 10 BJCBRN C1=C[C@@H]2c3ccccc3N[C@@H](c3ccccc3)[C@H]2C1 ZINC000006816476 343583532 /nfs/dbraw/zinc/58/35/32/343583532.db2.gz KQSDERCARYGABK-HFTRVMKXSA-N 0 0 247.341 4.513 40 10 BJCBRN Cc1ccc(-c2ccccc2)n1-c1cccc(C)c1 ZINC000008415027 178999849 /nfs/dbraw/zinc/99/98/49/178999849.db2.gz ZWLYSMXNUOMINX-UHFFFAOYSA-N 0 0 247.341 4.761 40 10 BJCBRN Cc1ccc(-c2ccccc2)n1-c1ccccc1C ZINC000008416322 179241341 /nfs/dbraw/zinc/24/13/41/179241341.db2.gz ADKGZVZIIFZMPK-UHFFFAOYSA-N 0 0 247.341 4.761 40 10 BJCBRN Nc1ccc(/N=N\c2ccccc2)c2ccccc12 ZINC000008581129 342800862 /nfs/dbraw/zinc/80/08/62/342800862.db2.gz IICHURGZQPGTRD-HNENSFHCSA-N 0 0 247.301 4.837 40 10 BJCBRN O=C1C=CC(=NNc2ccc3ccccc3c2)C=C1 ZINC000013118220 183267332 /nfs/dbraw/zinc/26/73/32/183267332.db2.gz SDOPORHPKVAKOO-ISLYRVAYSA-N 0 0 248.285 4.961 40 10 BJCBRN Clc1ccc(C/N=N\c2ccccc2)cc1 ZINC000017429686 342924811 /nfs/dbraw/zinc/92/48/11/342924811.db2.gz RQDVISJTPVKGLE-NXVVXOECSA-N 0 0 230.698 4.624 40 10 BJCBRN CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1 ZINC000017720884 387383475 /nfs/dbraw/zinc/38/34/75/387383475.db2.gz ZLQQSJMVUAEPBI-WUKNDPDISA-N 0 0 238.290 4.613 40 10 BJCBRN CCC(=O)c1ccc(N=Nc2ccccc2)cc1 ZINC000017886441 168254647 /nfs/dbraw/zinc/25/46/47/168254647.db2.gz NTKINMXLTDANFP-WUKNDPDISA-N 0 0 238.290 4.695 40 10 BJCBRN Nc1ccc2ccccc2c1/N=N\c1ccccc1 ZINC000017970534 342930029 /nfs/dbraw/zinc/93/00/29/342930029.db2.gz KLCDQSGLLRINHY-HNENSFHCSA-N 0 0 247.301 4.837 40 10 BJCBRN CCc1ccc(/N=N/c2ccccc2)cc1 ZINC000018037134 171782531 /nfs/dbraw/zinc/78/25/31/171782531.db2.gz PMQVUAPJLIZXCL-FOCLMDBBSA-N 0 0 210.280 4.664 40 10 BJCBRN CCOc1ccc(/N=N/c2ccccc2)cc1 ZINC000018069226 170535080 /nfs/dbraw/zinc/53/50/80/170535080.db2.gz WZSVOUYPNAGMPC-FOCLMDBBSA-N 0 0 226.279 4.501 40 10 BJCBRN Clc1ccc(/N=N/c2ccccc2)cc1 ZINC000018120719 342931831 /nfs/dbraw/zinc/93/18/31/342931831.db2.gz NJFDMENHTAYHMA-CCEZHUSRSA-N 0 0 216.671 4.755 40 10 BJCBRN Clc1cccc(/N=N/c2ccccc2)c1 ZINC000018166279 343494729 /nfs/dbraw/zinc/49/47/29/343494729.db2.gz RVQOEFBQFQPVHP-CCEZHUSRSA-N 0 0 216.671 4.755 40 10 BJCBRN O=C1C=CC(=NNc2ccccc2)c2ccccc21 ZINC000018207409 183267589 /nfs/dbraw/zinc/26/75/89/183267589.db2.gz CQYDCXNJLAOBIF-ZCXUNETKSA-N 0 0 248.285 4.961 40 10 BJCBRN CNc1ccc(Oc2cccc3ccccc32)cc1 ZINC000077427838 386169475 /nfs/dbraw/zinc/16/94/75/386169475.db2.gz HXNIMXXILZKIFI-UHFFFAOYSA-N 0 0 249.313 4.674 40 10 BJCBRN Cc1ccc(-c2ccc(C)cc2)n1-c1ccccc1 ZINC000090378099 525749443 /nfs/dbraw/zinc/74/94/43/525749443.db2.gz IIFSCGCHMLBBKJ-UHFFFAOYSA-N 0 0 247.341 4.761 40 10 BJCBRN Cc1ccc(-c2ccccc2)n1Cc1ccccc1 ZINC000090396233 191002526 /nfs/dbraw/zinc/00/25/26/191002526.db2.gz AQVZLUYMYDIBPS-UHFFFAOYSA-N 0 0 247.341 4.512 40 10 BJCBRN C1=C[C@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]2C1 ZINC000096006231 187289153 /nfs/dbraw/zinc/28/91/53/187289153.db2.gz KQSDERCARYGABK-LESCRADOSA-N 0 0 247.341 4.513 40 10 BJCBRN Nc1ccc2ccccc2c1/N=N/c1ccccc1 ZINC000100037089 384611124 /nfs/dbraw/zinc/61/11/24/384611124.db2.gz KLCDQSGLLRINHY-VHEBQXMUSA-N 0 0 247.301 4.837 40 10 in-vitro BJCBRN O=C1C=Cc2ccccc2C1=NNc1ccccc1 ZINC000100048806 183284602 /nfs/dbraw/zinc/28/46/02/183284602.db2.gz MRQIXHXHHPWVIL-ZCXUNETKSA-N 0 0 248.285 4.961 40 10 BJCBRN Cc1ccccc1/N=N\c1ccccc1C ZINC000100104404 179244825 /nfs/dbraw/zinc/24/48/25/179244825.db2.gz LNXCQLYWNWAIRB-NXVVXOECSA-N 0 0 210.280 4.719 40 10 BJCBRN Clc1ccc(C/N=N/c2ccccc2)cc1 ZINC000100358227 191063081 /nfs/dbraw/zinc/06/30/81/191063081.db2.gz RQDVISJTPVKGLE-FOCLMDBBSA-N 0 0 230.698 4.624 40 10 BJCBRN CC1=CC(=NNc2ccc(Cl)cc2)C(=O)C=C1 ZINC000103893480 398322897 /nfs/dbraw/zinc/32/28/97/398322897.db2.gz QHVMKVYYTMSEJP-NXVVXOECSA-N 0 0 246.697 4.769 40 10 BJCBRN CCC(=O)c1ccc(N=Nc2ccccc2)cc1 ZINC000104376588 168254863 /nfs/dbraw/zinc/25/48/63/168254863.db2.gz NTKINMXLTDANFP-MSUUIHNZSA-N 0 0 238.290 4.695 40 10 BJCBRN S=C(C1CCCCC1)C1CCCCC1 ZINC000143498933 526382271 /nfs/dbraw/zinc/38/22/71/526382271.db2.gz SOCHRLJGQCQSCJ-UHFFFAOYSA-N 0 0 210.386 4.517 40 10 BJCBRN Cc1ccc(-c2ccccc2C)n1-c1ccccc1 ZINC000228926408 525757386 /nfs/dbraw/zinc/75/73/86/525757386.db2.gz ZYQVWAYXXPUSCQ-UHFFFAOYSA-N 0 0 247.341 4.761 40 10 BJCBRN Cc1ccc(-c2cccc(C)c2)n1-c1ccccc1 ZINC000228928253 525756529 /nfs/dbraw/zinc/75/65/29/525756529.db2.gz OTWQOHAINMPQQZ-UHFFFAOYSA-N 0 0 247.341 4.761 40 10 BJCBRN Cc1cccc(N=Nc2cccc(C)c2)c1 ZINC000255003958 385702149 /nfs/dbraw/zinc/70/21/49/385702149.db2.gz HPSZIXYLILUGIP-UHFFFAOYSA-N 0 0 210.280 4.719 40 10 BJCBRN Cc1ccc(C)n1-c1ccc(C)c2ccccc21 ZINC000408738518 133448518 /nfs/dbraw/zinc/44/85/18/133448518.db2.gz LGVXGNDTHPVDRE-UHFFFAOYSA-N 0 0 235.330 4.556 40 10 BJCBRN Cc1ccc(-c2ccccc2)n1C1CCCCC1 ZINC000408742384 384218688 /nfs/dbraw/zinc/21/86/88/384218688.db2.gz OQONNDFHLWHRTD-UHFFFAOYSA-N 0 0 239.362 4.969 40 10 BJCBRN