smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc2c(c1)[C@@H]1Cc3ccccc3[C@H]1N2 ZINC000001009013 167626581 /nfs/dbraw/zinc/62/65/81/167626581.db2.gz ZXUTUFBDUNXMLT-FUHWJXTLSA-N 0 0 249.357 4.617 50 10 BJCARN CC(C)c1ccc2c(c1)[C@@H]1Cc3ccccc3[C@@H]1N2 ZINC000001009014 342695812 /nfs/dbraw/zinc/69/58/12/342695812.db2.gz ZXUTUFBDUNXMLT-WMZOPIPTSA-N 0 0 249.357 4.617 50 10 BJCARN CC(C)c1ccc2c(c1)[C@H]1Cc3ccccc3[C@H]1N2 ZINC000001009015 167627780 /nfs/dbraw/zinc/62/77/80/167627780.db2.gz ZXUTUFBDUNXMLT-SJLPKXTDSA-N 0 0 249.357 4.617 50 10 BJCARN CC(C)c1ccc2c(c1)[C@H]1Cc3ccccc3[C@@H]1N2 ZINC000001009016 167627059 /nfs/dbraw/zinc/62/70/59/167627059.db2.gz ZXUTUFBDUNXMLT-AEFFLSMTSA-N 0 0 249.357 4.617 50 10 BJCARN Cc1ccc(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000003273129 342731998 /nfs/dbraw/zinc/73/19/98/342731998.db2.gz ZECOQPOXLUIXFI-UHFFFAOYSA-N 0 0 247.341 4.761 50 10 BJCARN O=C1C=Cc2ccccc2C1=NNc1ccccc1 ZINC000003860848 183284194 /nfs/dbraw/zinc/28/41/94/183284194.db2.gz MRQIXHXHHPWVIL-ISLYRVAYSA-N 0 0 248.285 4.961 50 10 in-vitro BJCARN Cc1ccc(N=NNc2ccc(Cl)cc2)cc1 ZINC000003897413 178359488 /nfs/dbraw/zinc/35/94/88/178359488.db2.gz ITZWPIVVJKJCHB-UHFFFAOYSA-N 0 0 245.713 4.759 50 10 BJCARN Cc1ccc(-c2ccccc2)n1-c1ccc(C)cc1 ZINC000003904329 178345552 /nfs/dbraw/zinc/34/55/52/178345552.db2.gz UZSOXETXRULSKC-UHFFFAOYSA-N 0 0 247.341 4.761 50 10 BJCARN Cc1cc(/N=N\c2ccccc2)nc2ccccc12 ZINC000004062841 352646497 /nfs/dbraw/zinc/64/64/97/352646497.db2.gz UGNRNWRVHNHDHX-HNENSFHCSA-N 0 0 247.301 4.959 50 10 BJCARN CCC1=CC(=NNc2ccc(C)cc2)C(=O)C=C1 ZINC000004550666 384066241 /nfs/dbraw/zinc/06/62/41/384066241.db2.gz WVBQWBUUZZLCHY-WUKNDPDISA-N 0 0 240.306 4.678 50 10 BJCARN Cc1ccc(/N=N/c2ccc(C=O)cc2)cc1C ZINC000004591682 178359662 /nfs/dbraw/zinc/35/96/62/178359662.db2.gz GZVVGBIETQSIND-WUKNDPDISA-N 0 0 238.290 4.531 50 10 BJCARN Cn1cc(/N=N/c2ccccc2)c2ccccc21 ZINC000004981614 343273579 /nfs/dbraw/zinc/27/35/79/343273579.db2.gz ADYVEPBQHJUXJJ-WUKNDPDISA-N 0 0 235.290 4.594 50 10 BJCARN CCc1ccc(/N=N/c2ccc(OC)cc2)cc1 ZINC000005318380 342762014 /nfs/dbraw/zinc/76/20/14/342762014.db2.gz YIVJAURHYRMMPV-WUKNDPDISA-N 0 0 240.306 4.673 50 10 BJCARN Cc1ccc(NN=C2C=C(Cl)C=CC2=O)cc1 ZINC000005543329 178359678 /nfs/dbraw/zinc/35/96/78/178359678.db2.gz SWHIKJIMGBQIDU-FOCLMDBBSA-N 0 0 246.697 4.769 50 10 BJCARN c1[nH]c2ccccc2c1/N=N/c1ccccc1 ZINC000005848672 183387336 /nfs/dbraw/zinc/38/73/36/183387336.db2.gz CHWPRPBKMKFUPJ-WUKNDPDISA-N 0 0 221.263 4.583 50 10 BJCARN C1=C[C@H]2c3ccccc3N[C@@H](c3ccccc3)[C@H]2C1 ZINC000006276964 357241504 /nfs/dbraw/zinc/24/15/04/357241504.db2.gz KQSDERCARYGABK-ZVZYQTTQSA-N 0 0 247.341 4.513 50 10 BJCARN CC[C@@H](C)c1ccc(-n2c(C)ccc2C)cc1 ZINC000006319439 384151380 /nfs/dbraw/zinc/15/13/80/384151380.db2.gz RMCWTXPDRDSUPF-GFCCVEGCSA-N 0 0 227.351 4.608 50 10 BJCARN CC[C@H](C)c1ccc(-n2c(C)ccc2C)cc1 ZINC000006319496 171409975 /nfs/dbraw/zinc/40/99/75/171409975.db2.gz RMCWTXPDRDSUPF-LBPRGKRZSA-N 0 0 227.351 4.608 50 10 BJCARN Cc1ccc(/N=N/c2c[nH]c3ccccc23)cc1 ZINC000012345945 178360157 /nfs/dbraw/zinc/36/01/57/178360157.db2.gz MMENFDXGEOAXRJ-ISLYRVAYSA-N 0 0 235.290 4.892 50 10 BJCARN Nc1ccc(/N=N/c2ccccc2)c2ccccc12 ZINC000012358863 181698295 /nfs/dbraw/zinc/69/82/95/181698295.db2.gz IICHURGZQPGTRD-VHEBQXMUSA-N 0 0 247.301 4.837 50 10 BJCARN O=C1C=Cc2ccccc2C1=NNc1ccccc1 ZINC000012405012 368371736 /nfs/dbraw/zinc/37/17/36/368371736.db2.gz MRQIXHXHHPWVIL-UHFFFAOYSA-N 0 0 248.285 4.961 50 10 BJCARN Cc1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000013410731 178359176 /nfs/dbraw/zinc/35/91/76/178359176.db2.gz WNVWWDKUMKBZQV-FOCLMDBBSA-N 0 0 210.280 4.719 50 10 BJCARN CC[C@@H](C)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000014630141 170804319 /nfs/dbraw/zinc/80/43/19/170804319.db2.gz FVOCJIITSMGLHY-GFCCVEGCSA-N 0 0 241.334 4.575 50 10 BJCARN CC[C@H](C)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000014630143 171410360 /nfs/dbraw/zinc/41/03/60/171410360.db2.gz FVOCJIITSMGLHY-LBPRGKRZSA-N 0 0 241.334 4.575 50 10 BJCARN Cc1cccc(/N=N/c2cccc(C)c2)c1 ZINC000018031710 179003137 /nfs/dbraw/zinc/00/31/37/179003137.db2.gz HPSZIXYLILUGIP-FOCLMDBBSA-N 0 0 210.280 4.719 50 10 BJCARN Cc1ccccc1/N=N/c1ccccc1C ZINC000018068172 179244140 /nfs/dbraw/zinc/24/41/40/179244140.db2.gz LNXCQLYWNWAIRB-FOCLMDBBSA-N 0 0 210.280 4.719 50 10 BJCARN CC1=CC(=NNc2ccc(Cl)cc2)C(=O)C=C1 ZINC000018209556 370626265 /nfs/dbraw/zinc/62/62/65/370626265.db2.gz QHVMKVYYTMSEJP-FOCLMDBBSA-N 0 0 246.697 4.769 50 10 BJCARN Nc1ccc2ccccc2c1/N=N/C1=CC=CCC1 ZINC000019891387 368404311 /nfs/dbraw/zinc/40/43/11/368404311.db2.gz PLTDPXONZXFSJY-VHEBQXMUSA-N 0 0 249.317 4.740 50 10 BJCARN Nc1ccc(/N=N/c2ccc3ccccc3c2)cc1 ZINC000060138064 181698661 /nfs/dbraw/zinc/69/86/61/181698661.db2.gz GPCZYGHXTJZIMK-VHEBQXMUSA-N 0 0 247.301 4.837 50 10 BJCARN Cc1ccc(NN=C2C=C(C)C=CC2=O)c(C)c1 ZINC000100053256 178359521 /nfs/dbraw/zinc/35/95/21/178359521.db2.gz MIDDVGLBLRDZOA-WUKNDPDISA-N 0 0 240.306 4.733 50 10 BJCARN O=C1C=CC(=NNc2ccccc2)c2ccccc21 ZINC000100053323 183267494 /nfs/dbraw/zinc/26/74/94/183267494.db2.gz CQYDCXNJLAOBIF-ISLYRVAYSA-N 0 0 248.285 4.961 50 10 BJCARN CC(C)C1=CC(=NNc2ccccc2)C(=O)C=C1 ZINC000100094441 384617007 /nfs/dbraw/zinc/61/70/07/384617007.db2.gz MWCYGBISULBPFP-WUKNDPDISA-N 0 0 240.306 4.931 50 10 BJCARN CC1=CC(=O)C(=NNc2ccccc2)C=C1Cl ZINC000100164028 178193264 /nfs/dbraw/zinc/19/32/64/178193264.db2.gz PLZWRFMDTAUQNH-FOCLMDBBSA-N 0 0 246.697 4.769 50 10 BJCARN O=C1C=CC(=NNc2ccccc2)c2ccccc21 ZINC000245238934 183275736 /nfs/dbraw/zinc/27/57/36/183275736.db2.gz CQYDCXNJLAOBIF-UHFFFAOYSA-N 0 0 248.285 4.961 50 10 BJCARN O=C1C=CC(=NNc2ccc3ccccc3c2)C=C1 ZINC000252627895 526351316 /nfs/dbraw/zinc/35/13/16/526351316.db2.gz SDOPORHPKVAKOO-UHFFFAOYSA-N 0 0 248.285 4.961 50 10 BJCARN Nc1ccc2ccccc2c1N=Nc1ccccc1 ZINC000253618217 527509842 /nfs/dbraw/zinc/50/98/42/527509842.db2.gz KLCDQSGLLRINHY-UHFFFAOYSA-N 0 0 247.301 4.837 50 10 BJCARN Cc1ccc(N=Nc2ccc(C)cc2)cc1 ZINC000253618256 524989976 /nfs/dbraw/zinc/98/99/76/524989976.db2.gz WNVWWDKUMKBZQV-UHFFFAOYSA-N 0 0 210.280 4.719 50 10 BJCARN Nc1ccc(N=Nc2ccccc2)c2ccccc12 ZINC000253989055 385688437 /nfs/dbraw/zinc/68/84/37/385688437.db2.gz IICHURGZQPGTRD-UHFFFAOYSA-N 0 0 247.301 4.837 50 10 BJCARN Cc1ccc(NN=C2C=C(C)C=CC2=O)c(C)c1 ZINC000253989072 642686143 /nfs/dbraw/zinc/68/61/43/642686143.db2.gz MIDDVGLBLRDZOA-UHFFFAOYSA-N 0 0 240.306 4.733 50 10 BJCARN CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1 ZINC000254036111 642688352 /nfs/dbraw/zinc/68/83/52/642688352.db2.gz ZLQQSJMVUAEPBI-UHFFFAOYSA-N 0 0 238.290 4.613 50 10 BJCARN COc1ccc(/N=N/c2ccccc2)c(Cl)c1 ZINC000670423501 487475331 /nfs/dbraw/zinc/47/53/31/487475331.db2.gz NGXFICDGYMXQGJ-FOCLMDBBSA-N 0 0 246.697 4.764 50 10 BJCARN