smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1ccccc1 ZINC000009673548 553294118 /nfs/dbraw/zinc/29/41/18/553294118.db2.gz JRAPTJSNFBKPPS-UHFFFAOYSA-N 1 2 508.626 4.058 10 0 KIAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1ccccc1 ZINC000009673548 553294116 /nfs/dbraw/zinc/29/41/16/553294116.db2.gz JRAPTJSNFBKPPS-UHFFFAOYSA-N 1 2 508.626 4.058 10 0 KIAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1cccc(C)c1 ZINC000009673553 553294063 /nfs/dbraw/zinc/29/40/63/553294063.db2.gz QXWXTCZUQUKAOW-UHFFFAOYSA-N 1 2 522.653 4.366 10 0 KIAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1cccc(C)c1 ZINC000009673553 553294061 /nfs/dbraw/zinc/29/40/61/553294061.db2.gz QXWXTCZUQUKAOW-UHFFFAOYSA-N 1 2 522.653 4.366 10 0 KIAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCC(C)C)c1cccc(C)c1 ZINC000009831585 553309782 /nfs/dbraw/zinc/30/97/82/553309782.db2.gz OTOVFJOEZVTLLS-UHFFFAOYSA-N 1 2 502.663 4.364 10 0 KIAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCC(C)C)c1cccc(C)c1 ZINC000009831585 553309780 /nfs/dbraw/zinc/30/97/80/553309780.db2.gz OTOVFJOEZVTLLS-UHFFFAOYSA-N 1 2 502.663 4.364 10 0 KIAELO CCN(c1[nH+]cccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758764 561727428 /nfs/dbraw/zinc/72/74/28/561727428.db2.gz BUYBIVUAJHJDTC-UHFFFAOYSA-N 1 2 512.680 4.276 10 0 KIAELO Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](COc4ccc(C[NH+]5CCOCC5)cc4)C3)cc2)n1 ZINC000023128400 553770775 /nfs/dbraw/zinc/77/07/75/553770775.db2.gz RSPAGKHNFPOWPR-HHHXNRCGSA-N 1 2 502.659 4.312 10 0 KIAELO Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H](COc4ccc(C[NH+]5CCOCC5)cc4)C3)cc2)n1 ZINC000023128401 553770766 /nfs/dbraw/zinc/77/07/66/553770766.db2.gz RSPAGKHNFPOWPR-MHZLTWQESA-N 1 2 502.659 4.312 10 0 KIAELO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)nnc2c1 ZINC000028603990 561940439 /nfs/dbraw/zinc/94/04/39/561940439.db2.gz CLYYVIUHRKFXFH-UHFFFAOYSA-N 1 2 502.644 4.297 10 0 KIAELO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)nnc2c1 ZINC000028604012 561940414 /nfs/dbraw/zinc/94/04/14/561940414.db2.gz IADFHZYOAFGZDV-UHFFFAOYSA-N 1 2 502.644 4.297 10 0 KIAELO Cc1ccc(O)cc1Nc1cc[nH+]c2cc(-c3csc(CN4CCOCC4)n3)c(S(C)(=O)=O)cc12 ZINC000028823959 553843584 /nfs/dbraw/zinc/84/35/84/553843584.db2.gz KNLRJRUFOIDTER-UHFFFAOYSA-N 1 2 510.641 4.352 10 0 KIAELO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029462130 562023256 /nfs/dbraw/zinc/02/32/56/562023256.db2.gz IYLCQJSWFWQHCD-AIIVFDHXSA-N 1 2 673.851 4.218 10 0 KIAELO COc1ccccc1N1CCN(C(=O)c2sc3nc(C)nc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)CC1 ZINC000033354339 562037075 /nfs/dbraw/zinc/03/70/75/562037075.db2.gz HDWGYWAKISPMMQ-UHFFFAOYSA-N 1 2 543.697 4.001 10 0 KIAELO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000033356680 553943448 /nfs/dbraw/zinc/94/34/48/553943448.db2.gz YTXWBDGXKIABTK-UHFFFAOYSA-N 1 2 589.071 4.041 10 0 KIAELO O=C(c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034810759 554010273 /nfs/dbraw/zinc/01/02/73/554010273.db2.gz QJLFGIQHFOPHNG-QPJJXVBHSA-N 1 2 523.559 4.029 10 0 KIAELO O=C(c1cc2n(n1)CCN(Cc1c(Cl)cccc1Cl)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034811665 554010806 /nfs/dbraw/zinc/01/08/06/554010806.db2.gz QYKLCOZOMWMVQM-VMPITWQZSA-N 1 2 524.452 4.317 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829900 554013497 /nfs/dbraw/zinc/01/34/97/554013497.db2.gz HFXNLJRNHXQSAM-OLILMLBXSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829900 554013493 /nfs/dbraw/zinc/01/34/93/554013493.db2.gz HFXNLJRNHXQSAM-OLILMLBXSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829901 554013679 /nfs/dbraw/zinc/01/36/79/554013679.db2.gz HFXNLJRNHXQSAM-WRONEBCDSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829901 554013676 /nfs/dbraw/zinc/01/36/76/554013676.db2.gz HFXNLJRNHXQSAM-WRONEBCDSA-N 1 2 521.658 4.145 10 0 KIAELO Cc1ccc(C[NH+]2CCN(C(=O)c3cc4n(n3)CCN(Cc3c(Cl)cccc3Cl)C4=O)CC2)cc1 ZINC000034830930 554016973 /nfs/dbraw/zinc/01/69/73/554016973.db2.gz UQXYCGUCIRGDMN-UHFFFAOYSA-N 1 2 512.441 4.112 10 0 KIAELO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024453 554139872 /nfs/dbraw/zinc/13/98/72/554139872.db2.gz UDELHUZLKZUNEU-VGOFRKELSA-N 1 2 527.584 4.372 10 0 KIAELO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024454 554139993 /nfs/dbraw/zinc/13/99/93/554139993.db2.gz UDELHUZLKZUNEU-HTAPYJJXSA-N 1 2 527.584 4.372 10 0 KIAELO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024455 554140014 /nfs/dbraw/zinc/14/00/14/554140014.db2.gz UDELHUZLKZUNEU-VGSWGCGISA-N 1 2 527.584 4.372 10 0 KIAELO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024456 554139886 /nfs/dbraw/zinc/13/98/86/554139886.db2.gz UDELHUZLKZUNEU-JTSKRJEESA-N 1 2 527.584 4.372 10 0 KIAELO O=C(NCc1cccnc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)n1 ZINC000036065665 554164856 /nfs/dbraw/zinc/16/48/56/554164856.db2.gz NKFPCPAWTCOGAM-UHFFFAOYSA-N 1 2 509.566 4.455 10 0 KIAELO O=C(NCc1cccnc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)n1 ZINC000036065665 554164854 /nfs/dbraw/zinc/16/48/54/554164854.db2.gz NKFPCPAWTCOGAM-UHFFFAOYSA-N 1 2 509.566 4.455 10 0 KIAELO Cc1c(C(=O)OC(C)C)sc2nc(C[N@@H+](C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207404 554202454 /nfs/dbraw/zinc/20/24/54/554202454.db2.gz QFNXMAZMKJGMST-KRWDZBQOSA-N 1 2 508.040 4.162 10 0 KIAELO Cc1c(C(=O)OC(C)C)sc2nc(C[N@H+](C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207404 554202449 /nfs/dbraw/zinc/20/24/49/554202449.db2.gz QFNXMAZMKJGMST-KRWDZBQOSA-N 1 2 508.040 4.162 10 0 KIAELO Cc1c(C(=O)OC(C)C)sc2nc(C[N@@H+](C[C@@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207405 554202773 /nfs/dbraw/zinc/20/27/73/554202773.db2.gz QFNXMAZMKJGMST-QGZVFWFLSA-N 1 2 508.040 4.162 10 0 KIAELO Cc1c(C(=O)OC(C)C)sc2nc(C[N@H+](C[C@@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207405 554202769 /nfs/dbraw/zinc/20/27/69/554202769.db2.gz QFNXMAZMKJGMST-QGZVFWFLSA-N 1 2 508.040 4.162 10 0 KIAELO COc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036311531 554218029 /nfs/dbraw/zinc/21/80/29/554218029.db2.gz LCLDMCIYWSEYRY-HSZRJFAPSA-N 1 2 500.437 4.413 10 0 KIAELO COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036311532 554218099 /nfs/dbraw/zinc/21/80/99/554218099.db2.gz LCLDMCIYWSEYRY-QHCPKHFHSA-N 1 2 500.437 4.413 10 0 KIAELO CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CC[NH+](C)CC4)cc3)ncc2c1=O ZINC000040423853 562076365 /nfs/dbraw/zinc/07/63/65/562076365.db2.gz FIJWNTPHEHDJQG-UHFFFAOYSA-N 1 2 524.625 4.113 10 0 KIAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1ccccn1)CC2=O)NCc1ccccc1 ZINC000077267074 553655180 /nfs/dbraw/zinc/65/51/80/553655180.db2.gz ZACPABPBCLWQJD-SVBPBHIXSA-N 1 2 526.681 4.428 10 0 KIAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1ccccn1)CC2=O)NCc1ccccc1 ZINC000077267074 553655177 /nfs/dbraw/zinc/65/51/77/553655177.db2.gz ZACPABPBCLWQJD-SVBPBHIXSA-N 1 2 526.681 4.428 10 0 KIAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F ZINC000095610610 562784502 /nfs/dbraw/zinc/78/45/02/562784502.db2.gz HJFZZDLQFWVWFW-KCCNJYLQSA-N 1 2 794.984 4.409 10 0 KIAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F ZINC000095610610 562784501 /nfs/dbraw/zinc/78/45/01/562784501.db2.gz HJFZZDLQFWVWFW-KCCNJYLQSA-N 1 2 794.984 4.409 10 0 KIAELO COc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)c2=O)cc1 ZINC000098015584 554100582 /nfs/dbraw/zinc/10/05/82/554100582.db2.gz HBCPCJUHPMZOJY-UHFFFAOYSA-N 1 2 581.673 4.328 10 0 KIAELO COc1ccc(-n2ncc(Oc3cccc(C)c3C)c(Nc3cccc(C(=O)NCC[NH+]4CCOCC4)c3)c2=O)cc1 ZINC000098015683 554101527 /nfs/dbraw/zinc/10/15/27/554101527.db2.gz AUHLCIYUDPDFIH-UHFFFAOYSA-N 1 2 569.662 4.456 10 0 KIAELO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)c1cccc(Br)c1 ZINC000101099032 554586032 /nfs/dbraw/zinc/58/60/32/554586032.db2.gz RRUFPKVNSYZQLM-UHFFFAOYSA-N 1 2 548.485 4.205 10 0 KIAELO O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000101666823 554822620 /nfs/dbraw/zinc/82/26/20/554822620.db2.gz QSJAOPCCZBKXPX-SSEXGKCCSA-N 1 2 569.750 4.167 10 0 KIAELO O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000101666827 554822534 /nfs/dbraw/zinc/82/25/34/554822534.db2.gz QSJAOPCCZBKXPX-PMERELPUSA-N 1 2 569.750 4.167 10 0 KIAELO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2c(Oc3ccccc3)cnn(-c3ccc(Cl)cc3)c2=O)c1 ZINC000103055993 555237444 /nfs/dbraw/zinc/23/74/44/555237444.db2.gz WIVIMWJDAIGXBQ-UHFFFAOYSA-N 1 2 546.027 4.484 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169678004 571555557 /nfs/dbraw/zinc/55/55/57/571555557.db2.gz HFXNLJRNHXQSAM-AFJIDDCJSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169678004 571555556 /nfs/dbraw/zinc/55/55/56/571555556.db2.gz HFXNLJRNHXQSAM-AFJIDDCJSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000253388963 572283086 /nfs/dbraw/zinc/28/30/86/572283086.db2.gz HFXNLJRNHXQSAM-ACSYHNTCSA-N 1 2 521.658 4.145 10 0 KIAELO COc1ccc(CC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000253388963 572283083 /nfs/dbraw/zinc/28/30/83/572283083.db2.gz HFXNLJRNHXQSAM-ACSYHNTCSA-N 1 2 521.658 4.145 10 0 KIAELO