smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21 ZINC000049125404 581097749 /nfs/dbraw/zinc/09/77/49/581097749.db2.gz HWOKDXPPIPDPLB-UHFFFAOYSA-N 0 3 410.526 2.364 1 0 HEAFHN c1ccc2c(c1)CC[C@H](Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2 ZINC000045299983 581092351 /nfs/dbraw/zinc/09/23/51/581092351.db2.gz CLUIMLUIPASJQX-IBGZPJMESA-N 0 3 402.506 2.389 1 0 HEAFHN O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)C1CCN(c2ccncc2)CC1 ZINC000043013527 581100967 /nfs/dbraw/zinc/10/09/67/581100967.db2.gz MVDBPUILKIQRDV-UHFFFAOYSA-N 0 3 417.513 2.424 1 0 HEAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1 ZINC000028381991 581096612 /nfs/dbraw/zinc/09/66/12/581096612.db2.gz USYLUNDCZMJZNF-RBUKOAKNSA-N 0 3 401.894 2.140 1 0 HEAFHN c1ccc2c(c1)CC[C@@H](Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2 ZINC000045299985 581092326 /nfs/dbraw/zinc/09/23/26/581092326.db2.gz CLUIMLUIPASJQX-LJQANCHMSA-N 0 3 402.506 2.389 1 0 HEAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1 ZINC000028363343 581096719 /nfs/dbraw/zinc/09/67/19/581096719.db2.gz GEYAECFZIOSBHE-RBUKOAKNSA-N 0 3 407.942 2.347 1 0 HEAFHN CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)CO2 ZINC000085593020 291205879 /nfs/dbraw/zinc/20/58/79/291205879.db2.gz VHUMZSHGJGQIDD-XQTRSNPVSA-N 0 3 401.459 2.207 1 0 biogenic,in-vitro HEAFHN O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 ZINC000004238967 132273552 /nfs/dbraw/zinc/27/35/52/132273552.db2.gz PTIWGZCSIQCEMG-UHFFFAOYSA-N 0 3 410.528 2.434 1 0 HEAFHN O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 ZINC000004238479 132273354 /nfs/dbraw/zinc/27/33/54/132273354.db2.gz MOGFOFBWUBODIG-UHFFFAOYSA-N 0 3 404.499 2.373 1 0 HEAFHN Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCCN(C)C)CC1)nnc2C ZINC000020564049 525937632 /nfs/dbraw/zinc/93/76/32/525937632.db2.gz CAMKZSYDGCWVHR-UHFFFAOYSA-N 0 3 421.549 2.327 1 0 HEAFHN O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn32)ccc1F)N1CCCNCC1 ZINC000045388099 581101174 /nfs/dbraw/zinc/10/11/74/581101174.db2.gz JOQPDHQMLCLVBV-UHFFFAOYSA-N 0 3 402.857 2.446 1 0 HEAFHN O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 ZINC000004238276 132273320 /nfs/dbraw/zinc/27/33/20/132273320.db2.gz ZHMOROIIRLPDGP-UHFFFAOYSA-N 0 3 416.460 2.451 1 0 HEAFHN O[C@@H]1CN(Cc2ccc3ccccc3n2)CC[C@H]1N1CCN(c2ccccn2)CC1 ZINC000011664908 132348754 /nfs/dbraw/zinc/34/87/54/132348754.db2.gz YSGYUGPXVGUDDU-DHIUTWEWSA-N 0 3 403.530 2.387 1 0 HEAFHN COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1 ZINC000004238423 536550096 /nfs/dbraw/zinc/55/00/96/536550096.db2.gz ZURHVORMYDPXED-UHFFFAOYSA-N 0 3 420.498 2.322 1 0 HEAFHN NC(=[NH2+])N1CCc2ccc(OCCC3(C(=O)[O-])CCN(c4ccncc4)CC3)cc2C1 ZINC000012355166 132359039 /nfs/dbraw/zinc/35/90/39/132359039.db2.gz LQQKLKIFKGJEDD-UHFFFAOYSA-N 0 3 423.517 2.473 1 0 HEAFHN Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c2ccccc21 ZINC000004239058 132273544 /nfs/dbraw/zinc/27/35/44/132273544.db2.gz GEGYNJAAQXQICI-UHFFFAOYSA-N 0 3 401.474 2.090 1 0 HEAFHN COc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c(OC)c2nc(CO)[nH]c21 ZINC000001658055 132247349 /nfs/dbraw/zinc/24/73/49/132247349.db2.gz SBFWEGKJVWLORP-UHFFFAOYSA-N 0 3 422.489 2.368 1 0 HEAFHN COc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c(OC)c2[nH]c(CO)nc21 ZINC000001658055 132247351 /nfs/dbraw/zinc/24/73/51/132247351.db2.gz SBFWEGKJVWLORP-UHFFFAOYSA-N 0 3 422.489 2.368 1 0 HEAFHN Cc1nc2c(nc1NCc1ccccc1)nc(N1CCNCC1)nc2N1CCCC1 ZINC000001661814 132247394 /nfs/dbraw/zinc/24/73/94/132247394.db2.gz BTNWDRQAIZDSCJ-UHFFFAOYSA-N 0 3 404.522 2.350 1 0 HEAFHN O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 ZINC000004239027 132273523 /nfs/dbraw/zinc/27/35/23/132273523.db2.gz SBADYSCQCBCKQB-UHFFFAOYSA-N 0 3 412.497 2.371 1 0 HEAFHN COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000013525827 581096105 /nfs/dbraw/zinc/09/61/05/581096105.db2.gz IJWGCZQGTQBSAC-JOCHJYFZSA-N 0 3 422.573 2.428 1 0 HEAFHN COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1 ZINC000004238471 132273403 /nfs/dbraw/zinc/27/34/03/132273403.db2.gz MOGPRSMSEDMCRT-UHFFFAOYSA-N 0 3 414.469 2.261 1 0 HEAFHN Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1 ZINC000036126809 581091475 /nfs/dbraw/zinc/09/14/75/581091475.db2.gz NDSMOKBIZMIYDJ-UHFFFAOYSA-N 0 3 423.521 2.424 1 0 HEAFHN O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 ZINC000004238696 132273389 /nfs/dbraw/zinc/27/33/89/132273389.db2.gz KBVJXWNTEXFPTC-UHFFFAOYSA-N 0 3 402.433 2.391 1 0 HEAFHN COc1nc2c(nc(N3CCNCC3)nc2N2CCCC2)nc1NCc1ccccc1 ZINC000006041266 132308995 /nfs/dbraw/zinc/30/89/95/132308995.db2.gz IJMFPLCNJHBGRO-UHFFFAOYSA-N 0 3 420.521 2.050 1 0 HEAFHN O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21 ZINC000028948476 132494448 /nfs/dbraw/zinc/49/44/48/132494448.db2.gz CBEIEONGGYXTOU-UHFFFAOYSA-N 0 3 411.886 2.476 1 0 HEAFHN CC[C@H]1C[N@@H+]2CC[C@]3(C(=O)Nc4cccc([O-])c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033833533 291204892 /nfs/dbraw/zinc/20/48/92/291204892.db2.gz IXWWTVSMMIIIFZ-JCIDKMOXSA-N 0 3 400.475 2.406 1 0 biogenic,in-vitro HEAFHN CC[C@H]1C[N@H+]2CC[C@]3(C(=O)Nc4cccc([O-])c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033833533 291204893 /nfs/dbraw/zinc/20/48/93/291204893.db2.gz IXWWTVSMMIIIFZ-JCIDKMOXSA-N 0 3 400.475 2.406 1 0 biogenic,in-vitro HEAFHN COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1 ZINC000004238832 536550706 /nfs/dbraw/zinc/55/07/06/536550706.db2.gz DNQNHMBKMMGDBJ-UHFFFAOYSA-N 0 3 414.469 2.261 1 0 HEAFHN COc1cccc(-c2[nH]nc3c2CN(c2nccc(N4CCC[C@H](O)C4)n2)CC3)c1 ZINC000043102950 525719570 /nfs/dbraw/zinc/71/95/70/525719570.db2.gz JMRLTHRVVUJBSP-INIZCTEOSA-N 0 3 406.490 2.399 1 0 HEAFHN CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1 ZINC000045244941 581091243 /nfs/dbraw/zinc/09/12/43/581091243.db2.gz HNAHCIZSOVEPDF-WBMJQRKESA-N 0 3 424.423 2.398 1 0 HEAFHN