smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1 ZINC000003626305 535683027 /nfs/dbraw/zinc/68/30/27/535683027.db2.gz GLPBNWKMOYONLM-UHFFFAOYSA-N 1 2 416.569 5.632 10 0 HKAELO CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc4c(c3)c(C)c(C)n4C)ccc2[nH+]1 ZINC000004734166 557588815 /nfs/dbraw/zinc/58/88/15/557588815.db2.gz CJIPLBOTILBDNL-UHFFFAOYSA-N 1 2 414.553 5.750 10 0 HKAELO O=C(C1CC1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000006689628 569089275 /nfs/dbraw/zinc/08/92/75/569089275.db2.gz NXJLVOCDMJLXSG-UHFFFAOYSA-N 1 2 406.357 5.310 10 0 HKAELO O=C(c1cccs1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccccc1Cl ZINC000006723464 569100371 /nfs/dbraw/zinc/10/03/71/569100371.db2.gz YPASJGFMCUDZEI-UHFFFAOYSA-N 1 2 411.914 5.082 10 0 HKAELO Cc1[nH]c2ccc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)cc2[nH+]1 ZINC000009529323 571266631 /nfs/dbraw/zinc/26/66/31/571266631.db2.gz DEJFZHGYQZTSDX-UHFFFAOYSA-N 1 2 415.063 5.286 10 0 HKAELO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@@H+](Cc1cnn(C)c1)C(C)C ZINC000011840833 558286874 /nfs/dbraw/zinc/28/68/74/558286874.db2.gz HWHHMSMAAZOKLI-UHFFFAOYSA-N 1 2 416.525 5.586 10 0 HKAELO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@H+](Cc1cnn(C)c1)C(C)C ZINC000011840833 558286876 /nfs/dbraw/zinc/28/68/76/558286876.db2.gz HWHHMSMAAZOKLI-UHFFFAOYSA-N 1 2 416.525 5.586 10 0 HKAELO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2c(F)cccc2F)C3)c1 ZINC000014987896 558693312 /nfs/dbraw/zinc/69/33/12/558693312.db2.gz DKQSHGUSBROTDH-UHFFFAOYSA-N 1 2 411.448 5.044 10 0 HKAELO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2c(F)cccc2F)C3)c1 ZINC000014987896 558693315 /nfs/dbraw/zinc/69/33/15/558693315.db2.gz DKQSHGUSBROTDH-UHFFFAOYSA-N 1 2 411.448 5.044 10 0 HKAELO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@@H]1c1[nH+]ccn1C ZINC000015067362 558710241 /nfs/dbraw/zinc/71/02/41/558710241.db2.gz AAWAHRLSPPBIIC-GOSISDBHSA-N 1 2 404.436 5.130 10 0 HKAELO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@H]1c1[nH+]ccn1C ZINC000015067364 558710137 /nfs/dbraw/zinc/71/01/37/558710137.db2.gz AAWAHRLSPPBIIC-SFHVURJKSA-N 1 2 404.436 5.130 10 0 HKAELO Cc1ccc(C[N@@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 ZINC000015069152 568749293 /nfs/dbraw/zinc/74/92/93/568749293.db2.gz GPCSNFFBRPGRQV-UHFFFAOYSA-N 1 2 402.519 5.372 10 0 HKAELO Cc1ccc(C[N@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 ZINC000015069152 568749296 /nfs/dbraw/zinc/74/92/96/568749296.db2.gz GPCSNFFBRPGRQV-UHFFFAOYSA-N 1 2 402.519 5.372 10 0 HKAELO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744058 558264524 /nfs/dbraw/zinc/26/45/24/558264524.db2.gz OKFNOAWGDFUINT-HXUWFJFHSA-N 1 2 405.523 5.605 10 0 HKAELO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744058 558264527 /nfs/dbraw/zinc/26/45/27/558264527.db2.gz OKFNOAWGDFUINT-HXUWFJFHSA-N 1 2 405.523 5.605 10 0 HKAELO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744060 558264493 /nfs/dbraw/zinc/26/44/93/558264493.db2.gz OKFNOAWGDFUINT-FQEVSTJZSA-N 1 2 405.523 5.605 10 0 HKAELO COc1ccc(-c2nc(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744060 558264495 /nfs/dbraw/zinc/26/44/95/558264495.db2.gz OKFNOAWGDFUINT-FQEVSTJZSA-N 1 2 405.523 5.605 10 0 HKAELO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2ccccc2)c1 ZINC000023457042 559176262 /nfs/dbraw/zinc/17/62/62/559176262.db2.gz YSMVUJLLKLTNKP-UHFFFAOYSA-N 1 2 413.477 5.071 10 0 HKAELO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNc4cccc[nH+]4)C=C3C)o2)cc1 ZINC000030883185 291290616 /nfs/dbraw/zinc/29/06/16/291290616.db2.gz WVPOKSPRJOBKGE-VABKMULXSA-N 1 2 416.569 5.949 10 0 HKAELO CSc1ccccc1C(=O)Nc1c[nH+]c(C)n1-c1nc(-c2ccccc2)cs1 ZINC000032642111 526153476 /nfs/dbraw/zinc/15/34/76/526153476.db2.gz ATUWEAXEZNPDIZ-UHFFFAOYSA-N 1 2 406.536 5.278 10 0 HKAELO Cc1[nH+]cc(NC(=O)c2cc3ccccc3o2)n1-c1nc(-c2ccccc2)cs1 ZINC000032642156 527299976 /nfs/dbraw/zinc/29/99/76/527299976.db2.gz HUPZXLFUHNSLNQ-UHFFFAOYSA-N 1 2 400.463 5.303 10 0 HKAELO Cc1[nH+]cc(NC(=O)c2ccc(Cl)cc2)n1-c1nc(-c2cccs2)cs1 ZINC000032642166 527300506 /nfs/dbraw/zinc/30/05/06/527300506.db2.gz DKCDXQLFUOJCKD-UHFFFAOYSA-N 1 2 400.916 5.271 10 0 HKAELO CCOC(=O)c1ccc(Nc2[nH+]cnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)cc1 ZINC000032960456 521522675 /nfs/dbraw/zinc/52/26/75/521522675.db2.gz QAVARPZEGXTBPT-UHFFFAOYSA-N 1 2 422.435 5.236 10 0 HKAELO COc1cc(OC)c(C[N@@H+]2CCCn3cccc3[C@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522967 569303365 /nfs/dbraw/zinc/30/33/65/569303365.db2.gz LBGKUWUZFNPUFQ-AREMUKBSSA-N 1 2 420.553 5.126 10 0 HKAELO COc1cc(OC)c(C[N@H+]2CCCn3cccc3[C@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522967 569303367 /nfs/dbraw/zinc/30/33/67/569303367.db2.gz LBGKUWUZFNPUFQ-AREMUKBSSA-N 1 2 420.553 5.126 10 0 HKAELO COc1cc(OC)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522968 569303390 /nfs/dbraw/zinc/30/33/90/569303390.db2.gz LBGKUWUZFNPUFQ-SANMLTNESA-N 1 2 420.553 5.126 10 0 HKAELO COc1cc(OC)c(C[N@H+]2CCCn3cccc3[C@@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522968 569303391 /nfs/dbraw/zinc/30/33/91/569303391.db2.gz LBGKUWUZFNPUFQ-SANMLTNESA-N 1 2 420.553 5.126 10 0 HKAELO CCCCNc1nn(C)c2cc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)ccc12 ZINC000040845402 520699895 /nfs/dbraw/zinc/69/98/95/520699895.db2.gz OCOSYFAWILUPTE-UHFFFAOYSA-N 1 2 406.486 5.143 10 0 HKAELO COc1ccc(C[N@@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c(F)c1 ZINC000055098788 569388579 /nfs/dbraw/zinc/38/85/79/569388579.db2.gz YSUCOXMECCQGKT-UHFFFAOYSA-N 1 2 413.876 5.255 10 0 HKAELO COc1ccc(C[N@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c(F)c1 ZINC000055098788 569388580 /nfs/dbraw/zinc/38/85/80/569388580.db2.gz YSUCOXMECCQGKT-UHFFFAOYSA-N 1 2 413.876 5.255 10 0 HKAELO COc1ccc(C[N@H+](Cc2ccncc2)Cc2cnc(-c3cccc(C)c3)nc2)cc1 ZINC000055270402 558878093 /nfs/dbraw/zinc/87/80/93/558878093.db2.gz PSJSGHZJKAWGIK-UHFFFAOYSA-N 1 2 410.521 5.058 10 0 HKAELO COc1ccc(C[N@@H+](Cc2ccncc2)Cc2cnc(-c3cccc(C)c3)nc2)cc1 ZINC000055270402 558878095 /nfs/dbraw/zinc/87/80/95/558878095.db2.gz PSJSGHZJKAWGIK-UHFFFAOYSA-N 1 2 410.521 5.058 10 0 HKAELO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(F)c1 ZINC000055307654 569399622 /nfs/dbraw/zinc/39/96/22/569399622.db2.gz DZTXROLSSRAPEV-UHFFFAOYSA-N 1 2 413.514 5.274 10 0 HKAELO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(F)c1 ZINC000055307654 569399623 /nfs/dbraw/zinc/39/96/23/569399623.db2.gz DZTXROLSSRAPEV-UHFFFAOYSA-N 1 2 413.514 5.274 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH]c[nH+]c2[C@H]1c1ccccc1 ZINC000070503683 558892493 /nfs/dbraw/zinc/89/24/93/558892493.db2.gz WNPBBSDMAMIORG-WMZOPIPTSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH+]c[nH]c2[C@H]1c1ccccc1 ZINC000070503683 558892497 /nfs/dbraw/zinc/89/24/97/558892497.db2.gz WNPBBSDMAMIORG-WMZOPIPTSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH]c[nH+]c2[C@@H]1c1ccccc1 ZINC000070503684 558892453 /nfs/dbraw/zinc/89/24/53/558892453.db2.gz WNPBBSDMAMIORG-FUHWJXTLSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH+]c[nH]c2[C@@H]1c1ccccc1 ZINC000070503684 558892457 /nfs/dbraw/zinc/89/24/57/558892457.db2.gz WNPBBSDMAMIORG-FUHWJXTLSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH]c[nH+]c2[C@H]1c1ccccc1 ZINC000070503685 558892381 /nfs/dbraw/zinc/89/23/81/558892381.db2.gz WNPBBSDMAMIORG-AEFFLSMTSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH+]c[nH]c2[C@H]1c1ccccc1 ZINC000070503685 558892383 /nfs/dbraw/zinc/89/23/83/558892383.db2.gz WNPBBSDMAMIORG-AEFFLSMTSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH]c[nH+]c2[C@@H]1c1ccccc1 ZINC000070503686 558892540 /nfs/dbraw/zinc/89/25/40/558892540.db2.gz WNPBBSDMAMIORG-SJLPKXTDSA-N 1 2 412.356 5.306 10 0 HKAELO S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH+]c[nH]c2[C@@H]1c1ccccc1 ZINC000070503686 558892541 /nfs/dbraw/zinc/89/25/41/558892541.db2.gz WNPBBSDMAMIORG-SJLPKXTDSA-N 1 2 412.356 5.306 10 0 HKAELO Oc1cccc(Nc2ccnc3cc(-c4cccc(C[NH+]5CCOCC5)c4)sc32)c1 ZINC000095587687 568638582 /nfs/dbraw/zinc/63/85/82/568638582.db2.gz ZCWXCBKGPJOAFQ-UHFFFAOYSA-N 1 2 417.534 5.245 10 0 HKAELO