smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000027763821 563051577 /nfs/dbraw/zinc/05/15/77/563051577.db2.gz IBWGEULGEOTIMC-XMMPIXPASA-N 2 1 455.562 2.786 1 0 JFAFMP CCc1[nH+]c2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061902912 563210025 /nfs/dbraw/zinc/21/00/25/563210025.db2.gz FWCUOPVVZDIXBT-UHFFFAOYSA-N 2 1 456.635 2.615 3 0 JFAFMP CCS(=O)(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000026576388 563030600 /nfs/dbraw/zinc/03/06/00/563030600.db2.gz YCVNHWYLBQHDNJ-UHFFFAOYSA-N 2 1 454.040 2.637 1 0 JFAFMP COC(=O)[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028222207 563058014 /nfs/dbraw/zinc/05/80/14/563058014.db2.gz VXVOMLLAAQVNLR-GOTSBHOMSA-N 2 1 492.601 2.674 1 0 JFAFMP CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000028473724 563065704 /nfs/dbraw/zinc/06/57/04/563065704.db2.gz ISFAHDDDBBMNOC-HVCNVCAESA-N 2 1 461.561 2.700 1 0 JFAFMP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000029134552 563097897 /nfs/dbraw/zinc/09/78/97/563097897.db2.gz ICKYRZBSWWJACN-PUFOKNTESA-N 2 1 492.664 2.946 1 0 JFAFMP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000029134552 563097898 /nfs/dbraw/zinc/09/78/98/563097898.db2.gz ICKYRZBSWWJACN-PUFOKNTESA-N 2 1 492.664 2.946 1 0 JFAFMP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCc1ccc(C[NH2+]CCc3ccccn3)cc1)ccc2O ZINC000043171428 563168148 /nfs/dbraw/zinc/16/81/48/563168148.db2.gz LKTUCRCSDXSENT-QFIPXVFZSA-N 2 1 464.591 2.888 1 0 JFAFMP COc1ccc2[nH+]ccc(NCC3(O)CC[NH+](C[C@@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045335074 563189879 /nfs/dbraw/zinc/18/98/79/563189879.db2.gz WEIVSGURIMHARU-HXUWFJFHSA-N 2 1 495.605 2.655 1 0 JFAFMP NC(=[NH2+])Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000008035138 562938685 /nfs/dbraw/zinc/93/86/85/562938685.db2.gz VLNHDKDBGWXJEE-CQKJCSQGSA-N 2 1 471.561 2.878 1 0 JFAFMP Cn1c2c(c3c1[C@@H]1Oc4c5c(ccc4O)C[C@H]4[N@H+](CC6CC6)CC[C@]51[C@@]4(O)C3)C[C@H]1C[NH2+]CC[C@@H]1C2 ZINC000026477675 563028153 /nfs/dbraw/zinc/02/81/53/563028153.db2.gz SZENRBNMGXKTPI-IRSBHUGMSA-N 2 1 487.644 2.754 1 0 JFAFMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@@H+](Cc1cccc3nccnc13)CC2 ZINC000011980780 562958131 /nfs/dbraw/zinc/95/81/31/562958131.db2.gz JEEBFAHVIDIWRU-UHFFFAOYSA-N 2 1 491.592 2.501 1 0 JFAFMP CN(CCOc1ccc(Cl)cc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492564 562969801 /nfs/dbraw/zinc/96/98/01/562969801.db2.gz HXUMWNNFTZKWGW-UHFFFAOYSA-N 2 1 484.004 2.810 1 0 JFAFMP NC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000013530521 562972279 /nfs/dbraw/zinc/97/22/79/562972279.db2.gz YSIUMFNOOTZOEV-KFDULEKRSA-N 2 1 499.615 2.598 1 0 JFAFMP NC(=[NH2+])Nc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000013863071 563003224 /nfs/dbraw/zinc/00/32/24/563003224.db2.gz UYFZXRFRBFUSKY-NVHRKQFISA-N 2 1 471.561 2.878 1 0 JFAFMP NC(=[NH2+])Nc1cccc2[nH]c3c(c21)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000013863069 563003291 /nfs/dbraw/zinc/00/32/91/563003291.db2.gz LTENWTKKSMWWCO-NVHRKQFISA-N 2 1 471.561 2.878 1 0 JFAFMP CN(CCCc1ccc(F)cc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492566 562969795 /nfs/dbraw/zinc/96/97/95/562969795.db2.gz XYHKCYDTSYOWPV-UHFFFAOYSA-N 2 1 465.577 2.850 1 0 JFAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2c1 ZINC000028817448 563079706 /nfs/dbraw/zinc/07/97/06/563079706.db2.gz OIGYEYCIJHXZFJ-MRXNPFEDSA-N 2 1 456.506 2.802 1 0 JFAFMP NC(=O)N1c2cc(Cl)c(F)cc2/C(=C(\OCOC(=O)[C@H]([NH3+])CCCC[NH3+])c2cccs2)C1=O ZINC000029480120 563105178 /nfs/dbraw/zinc/10/51/78/563105178.db2.gz NDGHDCFKEDLSNI-IAFNSTAXSA-N 2 1 496.948 2.808 1 0 JFAFMP COc1ccc2[nH+]ccc(N3CC[C@H](SCC[NH2+]Cc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000034597993 563113941 /nfs/dbraw/zinc/11/39/41/563113941.db2.gz KAFYRFKTTMOFDZ-KRWDZBQOSA-N 2 1 453.568 2.906 1 0 JFAFMP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCOCCC[NH2+]CCc1cccc(Cl)c1)ccc2O ZINC000034946555 563117512 /nfs/dbraw/zinc/11/75/12/563117512.db2.gz SWIWUIRVOIOIIY-IBGZPJMESA-N 2 1 466.003 2.811 1 0 JFAFMP COc1ccc2[nH+]ccc(N(C)CC3(O)CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045168513 563173791 /nfs/dbraw/zinc/17/37/91/563173791.db2.gz CGYBAXRVUBEPOQ-UHFFFAOYSA-N 2 1 465.554 2.704 1 0 JFAFMP COc1ccc2ncc(F)c([C@@H](O)C[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045322376 563188423 /nfs/dbraw/zinc/18/84/23/563188423.db2.gz IOVRLCFTMBDNMI-QFIPXVFZSA-N 2 1 468.529 2.836 1 0 JFAFMP O=C1C[C@H]2[NH2+]CCC[NH2+]CCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1 ZINC000014853948 563006456 /nfs/dbraw/zinc/00/64/56/563006456.db2.gz ASCIWXOCZAWSON-MVNQZMKCSA-N 2 1 492.620 2.752 1 0 JFAFMP CN(CCc1ccccc1)c1nc(N2CC[NH2+]CC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH+]1 ZINC000028003941 563054397 /nfs/dbraw/zinc/05/43/97/563054397.db2.gz KYYWHCYYIAQCJF-UHFFFAOYSA-N 2 1 493.059 2.940 1 0 JFAFMP COc1ccc2[nH+]ccc(NCC3(O)CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045167185 563172988 /nfs/dbraw/zinc/17/29/88/563172988.db2.gz YSWLSIKYMJOOQG-UHFFFAOYSA-N 2 1 480.594 2.953 1 0 JFAFMP COc1ccc2[nH+]ccc(N3CCC(O)(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045188593 563174905 /nfs/dbraw/zinc/17/49/05/563174905.db2.gz OKEIDGYVMPANKI-UHFFFAOYSA-N 2 1 480.594 2.589 1 0 JFAFMP Clc1ccc(N2CCN(c3nc(N4CC[NH2+]CC4)nc(NCc4ccccc4)[nH+]3)CC2)cc1 ZINC000028001423 563054317 /nfs/dbraw/zinc/05/43/17/563054317.db2.gz HPDLASIXYTZYGG-UHFFFAOYSA-N 2 1 465.005 2.873 1 0 JFAFMP COc1ccc2[nH+]ccc(NCC3(O)CC[NH+](C[C@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045335072 563189916 /nfs/dbraw/zinc/18/99/16/563189916.db2.gz WEIVSGURIMHARU-FQEVSTJZSA-N 2 1 495.605 2.655 1 0 JFAFMP COc1cc2c(cc1OC[C@H]1CCC[NH2+]C1)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058541279 563207131 /nfs/dbraw/zinc/20/71/31/563207131.db2.gz MIILLJDRHFIRPF-FQEVSTJZSA-N 3 1 497.688 2.665 1 0 JFAFMP CN(C[C@@H]1C[C@H]1c1ccccc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492575 562969908 /nfs/dbraw/zinc/96/99/08/562969908.db2.gz SNKMXSCMYMYPLC-GMAHTHKFSA-N 2 1 459.598 2.881 1 0 JFAFMP Cn1c2cc[nH+]c(N3CCOCC3)c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559676 562974977 /nfs/dbraw/zinc/97/49/77/562974977.db2.gz QBYAEFPHWWOQHK-UHFFFAOYSA-N 2 1 493.562 2.996 1 0 JFAFMP CN(CCCc1ccc(F)c(F)c1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492569 562969749 /nfs/dbraw/zinc/96/97/49/562969749.db2.gz PJISFGNCDJBJKC-UHFFFAOYSA-N 2 1 483.567 2.989 1 0 JFAFMP COc1ccc2[nH+]ccc(N(C)CC3(O)CC[NH+](CCc4ccc5c(c4)OCCO5)CC3)c2n1 ZINC000045191138 563175817 /nfs/dbraw/zinc/17/58/17/563175817.db2.gz VNUCRLUEMHUQSP-UHFFFAOYSA-N 2 1 464.566 2.915 1 0 JFAFMP C[NH+](C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCC[NH+]1CCOCC1 ZINC000045365079 563192915 /nfs/dbraw/zinc/19/29/15/563192915.db2.gz XZIHLSGABYLAMP-JTHBVZDNSA-N 2 1 451.055 2.711 1 0 JFAFMP COc1ccc2c(c1)C[C@H](C(=O)Nc1c(F)cc(-c3cn[nH]c3)cc1OCC[NH+](C)C)[NH2+]C2 ZINC000058568547 563207469 /nfs/dbraw/zinc/20/74/69/563207469.db2.gz SWEIFXYFQSCGFH-OAQYLSRUSA-N 2 1 453.518 2.818 1 0 JFAFMP C(CN1CCN(CCN2CCC([NH+]3CCCCC3)CC2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000026011371 563021707 /nfs/dbraw/zinc/02/17/07/563021707.db2.gz VZYHHBWLQQTRIH-UHFFFAOYSA-N 2 1 474.782 2.505 1 0 JFAFMP COC(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028219356 563057832 /nfs/dbraw/zinc/05/78/32/563057832.db2.gz VXVOMLLAAQVNLR-XZOQPEGZSA-N 2 1 492.601 2.674 1 0 JFAFMP COc1ccc2[nH+]ccc(N(C)CC3(O)CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045321997 563188321 /nfs/dbraw/zinc/18/83/21/563188321.db2.gz CFARXVSCKTYCCX-UHFFFAOYSA-N 2 1 494.621 2.977 1 0 JFAFMP Clc1ccc(N2CCN(c3nc(N4CC[NH2+]CC4)nc(NCCc4ccccc4)[nH+]3)CC2)cc1 ZINC000028013047 563054907 /nfs/dbraw/zinc/05/49/07/563054907.db2.gz AERKRGBRHNLEHA-UHFFFAOYSA-N 2 1 479.032 2.916 1 0 JFAFMP COC(=O)[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028221025 563057927 /nfs/dbraw/zinc/05/79/27/563057927.db2.gz VXVOMLLAAQVNLR-PKTZIBPZSA-N 2 1 492.601 2.674 1 0 JFAFMP CN(C)C(=O)[C@@H](c1ccc(-c2ccc(-[n+]3ccccc3)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000028474198 563065842 /nfs/dbraw/zinc/06/58/42/563065842.db2.gz UVTRTHXCDXBEIR-HVCNVCAESA-N 2 1 461.561 2.700 1 0 JFAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[N@@H+](CCc3ccccc3)C[C@H]21)C1CCCCC1 ZINC000034598029 563113950 /nfs/dbraw/zinc/11/39/50/563113950.db2.gz HCSMRSHIIKPNAK-LSAVBLLPSA-N 2 1 454.659 2.825 1 0 JFAFMP NC(=O)N1c2cc(Cl)c(F)cc2/C(=C(\OCOC(=O)[C@@H]([NH3+])CCCC[NH3+])c2cccs2)C1=O ZINC000001538277 562920674 /nfs/dbraw/zinc/92/06/74/562920674.db2.gz NDGHDCFKEDLSNI-YWMAMYRUSA-N 2 1 496.948 2.808 1 0 JFAFMP NC(=[NH2+])c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000013809247 562995690 /nfs/dbraw/zinc/99/56/90/562995690.db2.gz ISHJXLVOCGMUTE-GYHUNEDQSA-N 2 1 456.546 2.857 1 0 JFAFMP COc1ccc2[nH+]ccc(NCC3(O)CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045192399 563176272 /nfs/dbraw/zinc/17/62/72/563176272.db2.gz HMZBTDSZOIZYTI-UHFFFAOYSA-N 2 1 451.527 2.680 1 0 JFAFMP CCc1[nH+]c2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061897589 563209892 /nfs/dbraw/zinc/20/98/92/563209892.db2.gz KBCRJTCGGWWTPN-IBGZPJMESA-N 2 1 456.635 2.648 3 0 JFAFMP CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492576 562969861 /nfs/dbraw/zinc/96/98/61/562969861.db2.gz SNKMXSCMYMYPLC-JTHBVZDNSA-N 2 1 459.598 2.881 1 0 JFAFMP NC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000013809251 562995611 /nfs/dbraw/zinc/99/56/11/562995611.db2.gz FKUYTFLABOWAOR-NZHOUOPXSA-N 2 1 485.588 2.556 1 0 JFAFMP COc1ccc2[nH+]ccc(N3CC[C@@H](SCC[NH2+]Cc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000034597994 563113977 /nfs/dbraw/zinc/11/39/77/563113977.db2.gz KAFYRFKTTMOFDZ-QGZVFWFLSA-N 2 1 453.568 2.906 1 0 JFAFMP COc1cc2c(cc1OCCCCC[NH3+])nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563557 563207360 /nfs/dbraw/zinc/20/73/60/563207360.db2.gz FWUMPPVHTDCCNN-UHFFFAOYSA-N 3 1 485.677 2.794 1 0 JFAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2c1 ZINC000028817446 563079700 /nfs/dbraw/zinc/07/97/00/563079700.db2.gz OIGYEYCIJHXZFJ-INIZCTEOSA-N 2 1 456.506 2.802 1 0 JFAFMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)n2)cc1OC ZINC000020940417 195255149 /nfs/dbraw/zinc/25/51/49/195255149.db2.gz HUVZFABZMXIZJE-UHFFFAOYSA-N 2 1 457.575 2.568 1 0 JFAFMP CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028474086 563065716 /nfs/dbraw/zinc/06/57/16/563065716.db2.gz VFEIILTWNXAIFK-AHWVRZQESA-N 2 1 495.668 2.947 1 0 JFAFMP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973506 563161486 /nfs/dbraw/zinc/16/14/86/563161486.db2.gz SQADKUHVMRALTB-GOSISDBHSA-N 2 1 485.629 2.911 1 0 JFAFMP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973506 563161487 /nfs/dbraw/zinc/16/14/87/563161487.db2.gz SQADKUHVMRALTB-GOSISDBHSA-N 2 1 485.629 2.911 1 0 JFAFMP Clc1ccc(N2CCN(c3nc(N4CC[NH2+]CC4)nc(N4CCc5ccccc5C4)[nH+]3)CC2)cc1 ZINC000028012811 563054880 /nfs/dbraw/zinc/05/48/80/563054880.db2.gz QTYLIMJBHPKKQA-UHFFFAOYSA-N 2 1 491.043 2.824 1 0 JFAFMP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973504 563161469 /nfs/dbraw/zinc/16/14/69/563161469.db2.gz SQADKUHVMRALTB-SFHVURJKSA-N 2 1 485.629 2.911 1 0 JFAFMP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973504 563161470 /nfs/dbraw/zinc/16/14/70/563161470.db2.gz SQADKUHVMRALTB-SFHVURJKSA-N 2 1 485.629 2.911 1 0 JFAFMP CCc1[nH+]c2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061897591 563209877 /nfs/dbraw/zinc/20/98/77/563209877.db2.gz KBCRJTCGGWWTPN-LJQANCHMSA-N 2 1 456.635 2.648 3 0 JFAFMP