smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4ncccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003931427 561687526 /nfs/dbraw/zinc/68/75/26/561687526.db2.gz DSYZTQBFVJBVKL-WOJBJXKFSA-N 2 2 630.661 4.298 1 5 KIBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4cnccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003931436 561687516 /nfs/dbraw/zinc/68/75/16/561687516.db2.gz WBCZYWULRYCUAI-WOJBJXKFSA-N 2 2 630.661 4.298 1 5 KIBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cc3ccncc3c3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003931440 561687499 /nfs/dbraw/zinc/68/74/99/561687499.db2.gz CEDQBFHPAYMLEU-RTBURBONSA-N 2 2 675.658 4.206 1 5 KIBFLP COc1ccc(CC[N@@H+](C)CCC[NH+]2CCC(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)CC2)cc1OC ZINC000026476952 561791169 /nfs/dbraw/zinc/79/11/69/561791169.db2.gz RJKQSEWZMAIGHD-UHFFFAOYSA-N 2 2 556.707 4.457 1 5 KIBFLP COc1ccc(CC[N@H+](C)CCC[NH+]2CCC(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)CC2)cc1OC ZINC000026476952 561791168 /nfs/dbraw/zinc/79/11/68/561791168.db2.gz RJKQSEWZMAIGHD-UHFFFAOYSA-N 2 2 556.707 4.457 1 5 KIBFLP C[NH+](C)CCNc1ccc(C(=O)NCC[N@@H+](C)CCNC(=O)c2cc(NCC[NH+](C)C)c3c(c2)[nH]c2ccccc2c3=O)c2[nH]c3ccccc3c(=O)c12 ZINC000026832832 561823308 /nfs/dbraw/zinc/82/33/08/561823308.db2.gz JNKXXSRTKJKQPR-UHFFFAOYSA-N 3 2 731.902 4.127 1 5 KIBFLP C[NH+](C)CCNc1ccc(C(=O)NCC[N@H+](C)CCNC(=O)c2cc(NCC[NH+](C)C)c3c(c2)[nH]c2ccccc2c3=O)c2[nH]c3ccccc3c(=O)c12 ZINC000026832832 561823307 /nfs/dbraw/zinc/82/33/07/561823307.db2.gz JNKXXSRTKJKQPR-UHFFFAOYSA-N 3 2 731.902 4.127 1 5 KIBFLP C[NH+](C)CCNC(=O)c1ccc(NCC[NH+](C)CCNc2ccc(C(=O)NCC[NH+](C)C)c3[nH]c4ccccc4c(=O)c23)c2c(=O)c3ccccc3[nH]c12 ZINC000026837133 561824807 /nfs/dbraw/zinc/82/48/07/561824807.db2.gz HOOFXGXTHWRVCI-UHFFFAOYSA-N 3 2 731.902 4.127 1 5 KIBFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000027632313 561874006 /nfs/dbraw/zinc/87/40/06/561874006.db2.gz AVZBCUMBTIDDAI-UHFFFAOYSA-N 2 2 511.026 4.036 1 5 KIBFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000027632313 561874005 /nfs/dbraw/zinc/87/40/05/561874005.db2.gz AVZBCUMBTIDDAI-UHFFFAOYSA-N 2 2 511.026 4.036 1 5 KIBFLP CCOC(=O)C1C(=CCn2ccnc2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027729776 561881189 /nfs/dbraw/zinc/88/11/89/561881189.db2.gz ZMWZZLUAHNWIJZ-NOGAPMQYSA-N 2 2 534.573 4.330 1 5 KIBFLP CCOC(=O)C1C(=CCn2ccnc2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027729776 561881187 /nfs/dbraw/zinc/88/11/87/561881187.db2.gz ZMWZZLUAHNWIJZ-NOGAPMQYSA-N 2 2 534.573 4.330 1 5 KIBFLP CCOC(=O)C1C(=CCn2cc[nH+]c2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000027729776 561881186 /nfs/dbraw/zinc/88/11/86/561881186.db2.gz ZMWZZLUAHNWIJZ-NOGAPMQYSA-N 3 2 534.573 4.330 1 5 KIBFLP O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000028332668 561912911 /nfs/dbraw/zinc/91/29/11/561912911.db2.gz UNWJNDWFSWURRC-UHFFFAOYSA-N 2 2 565.682 4.168 1 5 KIBFLP Cc1ccc(C)c2nc3c(cccc3C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c3cccc4nc5c(C)ccc(C)c5nc43)nc12 ZINC000029209255 562005555 /nfs/dbraw/zinc/00/55/55/562005555.db2.gz OZXKYFCRFMKKAX-UHFFFAOYSA-N 2 2 614.754 4.452 1 5 KIBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cc3cccnc3c3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029399269 562019345 /nfs/dbraw/zinc/01/93/45/562019345.db2.gz GVCZAQCOCBVLEG-RTBURBONSA-N 2 2 675.658 4.206 1 5 KIBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4ncc(F)cc4cc(c23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029404237 562020248 /nfs/dbraw/zinc/02/02/48/562020248.db2.gz UCNOAMDLHYVMAK-RTBURBONSA-N 2 2 648.651 4.437 1 5 KIBFLP COc1ccc([C@@H](C(=O)NC2CC[NH+](C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000048307359 562663008 /nfs/dbraw/zinc/66/30/08/562663008.db2.gz BNHWQGZJYSCRCB-PXLJZGITSA-N 2 2 654.768 4.338 1 5 KIBFLP COc1ccc([C@H](C(=O)NC2CC[NH+](C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000048307360 562663014 /nfs/dbraw/zinc/66/30/14/562663014.db2.gz BNHWQGZJYSCRCB-OIDHKYIRSA-N 2 2 654.768 4.338 1 5 KIBFLP CC1(C)Cc2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1 ZINC000049781452 562683090 /nfs/dbraw/zinc/68/30/90/562683090.db2.gz UUACTOHKIGJCAH-UHFFFAOYSA-O 4 2 652.888 4.420 1 5 KIBFLP CC1(C)Cc2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1 ZINC000049781452 562683089 /nfs/dbraw/zinc/68/30/89/562683089.db2.gz UUACTOHKIGJCAH-UHFFFAOYSA-O 3 2 652.888 4.420 1 5 KIBFLP CC[NH+](CC)CCCNC(=O)c1nnc(C(=O)NCCC[NH+](CC)CC)c2c3cc4c(C)cc(=O)oc4c(C)c3oc21 ZINC000058548585 562699128 /nfs/dbraw/zinc/69/91/28/562699128.db2.gz BCGMCAIAJDUYHP-UHFFFAOYSA-N 2 2 578.714 4.023 1 5 KIBFLP C[NH+]1CCN(C(=O)CCC(=O)Nc2cc3c4ccccc4c(NC(=O)CCC(=O)N4CC[NH+](C)CC4)cc3c3ccccc23)CC1 ZINC000064564999 562708606 /nfs/dbraw/zinc/70/86/06/562708606.db2.gz SSPFLSOESYAVIT-UHFFFAOYSA-N 2 2 622.770 4.132 1 5 KIBFLP C[NH+]1CCN(CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CCN7CC[NH+](C)CC7)cc6)c5[nH]c34)cc2)CC1 ZINC000095536666 562754006 /nfs/dbraw/zinc/75/40/06/562754006.db2.gz HVJXATOMEARPOZ-UHFFFAOYSA-N 2 2 771.923 4.338 1 5 KIBFLP CN1CC[NH+](CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CCN7CC[NH+](C)CC7)cc6)c5[nH]c34)cc2)CC1 ZINC000095536666 562754004 /nfs/dbraw/zinc/75/40/04/562754004.db2.gz HVJXATOMEARPOZ-UHFFFAOYSA-N 2 2 771.923 4.338 1 5 KIBFLP CN1CC[NH+](CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CC[NH+]7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1 ZINC000095536666 562754003 /nfs/dbraw/zinc/75/40/03/562754003.db2.gz HVJXATOMEARPOZ-UHFFFAOYSA-N 2 2 771.923 4.338 1 5 KIBFLP CN(CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccccc1c2=O)CC[N@@H+](C)CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3ccccc3[nH]c12 ZINC000095546191 562758367 /nfs/dbraw/zinc/75/83/67/562758367.db2.gz NQTVWAHLRKYJFN-UHFFFAOYSA-N 3 2 788.998 4.059 1 5 KIBFLP CN(CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccccc1c2=O)CC[N@H+](C)CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3ccccc3[nH]c12 ZINC000095546191 562758366 /nfs/dbraw/zinc/75/83/66/562758366.db2.gz NQTVWAHLRKYJFN-UHFFFAOYSA-N 3 2 788.998 4.059 1 5 KIBFLP CN(CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3ccccc3[nH]c12)CC[N@@H+](C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccccc1c2=O ZINC000095546191 562758365 /nfs/dbraw/zinc/75/83/65/562758365.db2.gz NQTVWAHLRKYJFN-UHFFFAOYSA-N 3 2 788.998 4.059 1 5 KIBFLP CN(CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3ccccc3[nH]c12)CC[N@H+](C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccccc1c2=O ZINC000095546191 562758364 /nfs/dbraw/zinc/75/83/64/562758364.db2.gz NQTVWAHLRKYJFN-UHFFFAOYSA-N 3 2 788.998 4.059 1 5 KIBFLP COc1ccc2[nH]c3c(C(=O)NCC[NH+](C)C)ccc(NCC[NH+](C)CCNc4ccc(C(=O)NCC[NH+](C)C)c5[nH]c6ccc(OC)cc6c(=O)c45)c3c(=O)c2c1 ZINC000095546246 562758391 /nfs/dbraw/zinc/75/83/91/562758391.db2.gz JNOHQGWBYAPGIF-UHFFFAOYSA-N 3 2 791.954 4.144 1 5 KIBFLP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CC[N+](C)(C)CC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095560660 562763111 /nfs/dbraw/zinc/76/31/11/562763111.db2.gz HEWXCUHFARWDQR-UVIBDDKCSA-N 2 2 531.826 4.177 1 5 KIBFLP C[NH+](C)CCn1[nH]c2c3c1ccc(C(=O)NCC[NH+](C)CCNC(=O)c1ccc4c5c([nH]n4CC[NH+](C)C)c4cc(O)ccc4[nH+]c51)c3[nH+]c1ccc(O)cc21 ZINC000095606646 562782227 /nfs/dbraw/zinc/78/22/27/562782227.db2.gz RPOGAIARGOTZEZ-UHFFFAOYSA-N 5 2 757.900 4.281 1 5 KIBFLP COc1ccc2[nH]c3cc(C(=O)NCC[N@@H+](C)CCNC(=O)c4ccc(NCC[NH+](C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)cc(NCC[NH+](C)C)c3c(=O)c2c1 ZINC000095610709 562784550 /nfs/dbraw/zinc/78/45/50/562784550.db2.gz DOPHGDXTUUXJNL-UHFFFAOYSA-N 3 2 791.954 4.144 1 5 KIBFLP COc1ccc2[nH]c3cc(C(=O)NCC[N@H+](C)CCNC(=O)c4ccc(NCC[NH+](C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)cc(NCC[NH+](C)C)c3c(=O)c2c1 ZINC000095610709 562784549 /nfs/dbraw/zinc/78/45/49/562784549.db2.gz DOPHGDXTUUXJNL-UHFFFAOYSA-N 3 2 791.954 4.144 1 5 KIBFLP O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCCC[NH2+]CCNCCC[NH2+]CC[NH2+]CCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000095616048 562787762 /nfs/dbraw/zinc/78/77/62/562787762.db2.gz DNDDSSPRTBVFCY-UHFFFAOYSA-N 3 2 752.829 4.011 1 5 KIBFLP [NH3+]CCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc43)CC2)[nH+]1 ZINC000098085206 562805802 /nfs/dbraw/zinc/80/58/02/562805802.db2.gz YGWZYMYMLMHCGT-UHFFFAOYSA-N 2 2 594.105 4.005 1 5 KIBFLP CCOC(=O)C1C(=CCn2ccnc2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100050563 562806406 /nfs/dbraw/zinc/80/64/06/562806406.db2.gz ZMWZZLUAHNWIJZ-LIZHXUNESA-N 2 2 534.573 4.330 1 5 KIBFLP CCOC(=O)C1C(=CCn2ccnc2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100050563 562806405 /nfs/dbraw/zinc/80/64/05/562806405.db2.gz ZMWZZLUAHNWIJZ-LIZHXUNESA-N 2 2 534.573 4.330 1 5 KIBFLP CCOC(=O)C1C(=CCn2cc[nH+]c2)[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000100050563 562806404 /nfs/dbraw/zinc/80/64/04/562806404.db2.gz ZMWZZLUAHNWIJZ-LIZHXUNESA-N 3 2 534.573 4.330 1 5 KIBFLP Cc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c(-c2cc(-c3ccccc3)n(CC[NH2+][C@@H]3CC[NH2+]C3)n2)c1 ZINC000299856014 562891874 /nfs/dbraw/zinc/89/18/74/562891874.db2.gz BMFQDDWFQAQZAC-OAQYLSRUSA-N 2 2 565.627 4.292 1 5 KIBFLP C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=CC=C[N@H+]1C)c(C)c3CC ZINC000377842778 562896341 /nfs/dbraw/zinc/89/63/41/562896341.db2.gz FPTTYEJZGSBYNS-GGNHTIQESA-N 2 2 698.824 4.423 1 5 KIBFLP C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=CC=C[N@@H+]1C)c(C)c3CC ZINC000377842778 562896340 /nfs/dbraw/zinc/89/63/40/562896340.db2.gz FPTTYEJZGSBYNS-GGNHTIQESA-N 2 2 698.824 4.423 1 5 KIBFLP C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=CC=C[N@H+]1C)c(C)c3CC ZINC000377842781 562896319 /nfs/dbraw/zinc/89/63/19/562896319.db2.gz FPTTYEJZGSBYNS-VJFOIRMQSA-N 2 2 698.824 4.423 1 5 KIBFLP C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=CC=C[N@@H+]1C)c(C)c3CC ZINC000377842781 562896318 /nfs/dbraw/zinc/89/63/18/562896318.db2.gz FPTTYEJZGSBYNS-VJFOIRMQSA-N 2 2 698.824 4.423 1 5 KIBFLP