smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(N)[nH+]1 ZINC000013650746 562981383 /nfs/dbraw/zinc/98/13/83/562981383.db2.gz KBYSTSKJHGXTRL-UHFFFAOYSA-N 2 2 455.610 3.541 1 30 JHEFLP C=CCNc1nc(N)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650746 562981385 /nfs/dbraw/zinc/98/13/85/562981385.db2.gz KBYSTSKJHGXTRL-UHFFFAOYSA-N 2 2 455.610 3.541 1 30 JHEFLP C=CCNc1nc(N)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)[nH+]1 ZINC000013650746 562981386 /nfs/dbraw/zinc/98/13/86/562981386.db2.gz KBYSTSKJHGXTRL-UHFFFAOYSA-N 2 2 455.610 3.541 1 30 JHEFLP C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073160393 717133533 /nfs/dbraw/zinc/13/35/33/717133533.db2.gz BKNNXJKQQWVAHA-JSZRZZSISA-O 2 2 477.629 3.574 1 30 JHEFLP C=CCNc1nc(N2CCN([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000019172433 563014749 /nfs/dbraw/zinc/01/47/49/563014749.db2.gz WIJHTOOFJDMXNF-UHFFFAOYSA-N 2 2 496.663 3.625 1 30 JHEFLP COc1cc(OC)c(C2CC[NH+](C)CC2)c(O)c1C(=O)/C=C/c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000028871248 563084238 /nfs/dbraw/zinc/08/42/38/563084238.db2.gz GIVFTQYSXIXOCU-JXMROGBWSA-N 2 2 479.621 3.867 1 30 JHEFLP COc1cccc(CCc2[nH+]c3cc(/C=C/C(=O)NO)ccc3n2CC(C)(C)C[NH+](C)C)c1 ZINC000038320596 563133816 /nfs/dbraw/zinc/13/38/16/563133816.db2.gz IIBWRLTVYXPCLX-SDNWHVSQSA-N 2 2 450.583 3.937 1 30 JHEFLP C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)nc(NC)[nH+]1 ZINC000013650759 562981375 /nfs/dbraw/zinc/98/13/75/562981375.db2.gz CWQIVHIWDOWJRJ-HSZRJFAPSA-N 2 2 471.609 3.794 1 30 JHEFLP C=CCNc1nc(NC)[nH+]c(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013650759 562981377 /nfs/dbraw/zinc/98/13/77/562981377.db2.gz CWQIVHIWDOWJRJ-HSZRJFAPSA-N 2 2 471.609 3.794 1 30 JHEFLP C=CCNc1nc(NC)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)[nH+]1 ZINC000013650759 562981378 /nfs/dbraw/zinc/98/13/78/562981378.db2.gz CWQIVHIWDOWJRJ-HSZRJFAPSA-N 2 2 471.609 3.794 1 30 JHEFLP CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CC(C)(C)[NH3+])CC3)cc2)c1 ZINC000027206754 563041663 /nfs/dbraw/zinc/04/16/63/563041663.db2.gz PEXIOKZYTCPDQD-SANMLTNESA-N 2 2 461.654 3.982 1 30 JHEFLP Fc1ccc([C@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCC[NH+]3CCOCC3)cc2)c(F)c1 ZINC000027550903 563045996 /nfs/dbraw/zinc/04/59/96/563045996.db2.gz IXOVYPJKUHPPAF-BATDETSNSA-N 2 2 456.493 3.664 1 30 JHEFLP CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CC(C)(C)[NH3+])CC3)cc2)c1 ZINC000022930290 563018060 /nfs/dbraw/zinc/01/80/60/563018060.db2.gz PEXIOKZYTCPDQD-AREMUKBSSA-N 2 2 461.654 3.982 1 30 JHEFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccc(C#N)cc5[nH]4)CC3)c2c1 ZINC000045168264 563173523 /nfs/dbraw/zinc/17/35/23/563173523.db2.gz ILLGZTDOQOBXMX-MHZLTWQESA-N 2 2 455.562 3.884 1 30 JHEFLP C[NH+](C)CC#Cc1c(N)[nH+]ccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F ZINC000040979949 563162421 /nfs/dbraw/zinc/16/24/21/563162421.db2.gz CHVUDHLIDGFAMH-UHFFFAOYSA-N 2 2 479.487 3.538 1 30 JHEFLP Fc1ccc([C@@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCC[NH+]3CCOCC3)cc2)c(F)c1 ZINC000027550899 563046005 /nfs/dbraw/zinc/04/60/05/563046005.db2.gz IXOVYPJKUHPPAF-SWOYFSSUSA-N 2 2 456.493 3.664 1 30 JHEFLP COc1ccc2ncc(C#N)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000045192284 563176151 /nfs/dbraw/zinc/17/61/51/563176151.db2.gz LKLCOGGSCLUWLE-UHFFFAOYSA-N 2 2 458.562 3.683 1 30 JHEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013589500 562978057 /nfs/dbraw/zinc/97/80/57/562978057.db2.gz WBCNUAHNRQZIKX-HHHXNRCGSA-N 2 2 492.539 3.959 1 30 JHEFLP C[NH+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 ZINC000026181221 563023807 /nfs/dbraw/zinc/02/38/07/563023807.db2.gz QMZXLCUZQSBSTM-FQEVSTJZSA-N 2 2 455.404 3.887 1 30 JHEFLP C[NH+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 ZINC000026181221 563023809 /nfs/dbraw/zinc/02/38/09/563023809.db2.gz QMZXLCUZQSBSTM-FQEVSTJZSA-N 2 2 455.404 3.887 1 30 JHEFLP CC1(C)CNC(NN=Cc2c3ccccc3c(C=NNC3=[NH+]CC(C)(C)CN3)c3ccccc23)=[NH+]C1 ZINC000027564597 563047123 /nfs/dbraw/zinc/04/71/23/563047123.db2.gz OQUWCVRFAJBMMT-AWNSZPOUSA-N 2 2 482.636 3.811 1 30 JHEFLP COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1[nH]c2ccccc2[nH+]1 ZINC000040975071 581099370 /nfs/dbraw/zinc/09/93/70/581099370.db2.gz DHGVOMBTMBBIFA-UHFFFAOYSA-N 2 2 471.565 3.751 1 30 JHEFLP CC(C)([NH3+])c1ccc(-c2nc(Nc3ccc(OCC[NH+]4CCOCC4)cc3)ncc2C#N)cc1 ZINC000028819684 563080456 /nfs/dbraw/zinc/08/04/56/563080456.db2.gz XHFCQCVALWJYOX-UHFFFAOYSA-N 2 2 458.566 3.664 1 30 JHEFLP N#Cc1cc2c(cc1N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n(O)c1ccc(Cl)cc1[n+]2=O ZINC000049882001 563204670 /nfs/dbraw/zinc/20/46/70/563204670.db2.gz NLDDXOGKVLZLIK-UHFFFAOYSA-N 2 2 490.927 3.522 1 30 JHEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013589499 562978024 /nfs/dbraw/zinc/97/80/24/562978024.db2.gz WBCNUAHNRQZIKX-MHZLTWQESA-N 2 2 492.539 3.959 1 30 JHEFLP COc1cc(F)c2ncc(C#N)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000045323721 563188875 /nfs/dbraw/zinc/18/88/75/563188875.db2.gz HRHHXKIUYNVAEB-UHFFFAOYSA-N 2 2 476.552 3.822 1 30 JHEFLP C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)nc(NC)[nH+]1 ZINC000013650760 562981478 /nfs/dbraw/zinc/98/14/78/562981478.db2.gz CWQIVHIWDOWJRJ-QHCPKHFHSA-N 2 2 471.609 3.794 1 30 JHEFLP C=CCNc1nc(NC)[nH+]c(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013650760 562981479 /nfs/dbraw/zinc/98/14/79/562981479.db2.gz CWQIVHIWDOWJRJ-QHCPKHFHSA-N 2 2 471.609 3.794 1 30 JHEFLP C=CCNc1nc(NC)nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)[nH+]1 ZINC000013650760 562981480 /nfs/dbraw/zinc/98/14/80/562981480.db2.gz CWQIVHIWDOWJRJ-QHCPKHFHSA-N 2 2 471.609 3.794 1 30 JHEFLP C[NH+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 ZINC000026181227 563023819 /nfs/dbraw/zinc/02/38/19/563023819.db2.gz QMZXLCUZQSBSTM-HXUWFJFHSA-N 2 2 455.404 3.887 1 30 JHEFLP C[NH+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 ZINC000026181227 563023821 /nfs/dbraw/zinc/02/38/21/563023821.db2.gz QMZXLCUZQSBSTM-HXUWFJFHSA-N 2 2 455.404 3.887 1 30 JHEFLP