smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(C(=O)NCCCn4cc[nH+]c4)cc32)cc1 ZINC000013470462 562965330 /nfs/dbraw/zinc/96/53/30/562965330.db2.gz ADGOSWMTFHSWDE-UHFFFAOYSA-N 1 2 467.511 1.119 1 30 JDEFLO COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C(=O)NO)cc1 ZINC000013520891 562970824 /nfs/dbraw/zinc/97/08/24/562970824.db2.gz KDJZFDKCOPXERM-HSZRJFAPSA-N 1 2 478.567 1.687 1 30 JDEFLO N#Cc1ccc2cc1Oc1ccc(C[C@H](O)CO)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589251 562977974 /nfs/dbraw/zinc/97/79/74/562977974.db2.gz RJMUYANIARJTKU-QHCPKHFHSA-N 1 2 473.533 1.649 1 30 JDEFLO N#Cc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(N)=O)cc1 ZINC000013685260 562984417 /nfs/dbraw/zinc/98/44/17/562984417.db2.gz LYIVVJNHHCVIRT-VXKWHMMOSA-N 1 2 458.522 1.154 1 30 JDEFLO N#Cc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(N)=O)cc1 ZINC000013685260 562984418 /nfs/dbraw/zinc/98/44/18/562984418.db2.gz LYIVVJNHHCVIRT-VXKWHMMOSA-N 1 2 458.522 1.154 1 30 JDEFLO C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000013746774 562988159 /nfs/dbraw/zinc/98/81/59/562988159.db2.gz YIBKVMNCOKLUGV-UHFFFAOYSA-N 1 2 465.579 1.807 1 30 JDEFLO NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000028523977 563067019 /nfs/dbraw/zinc/06/70/19/563067019.db2.gz LFNRSHPJKHNCCY-UHFFFAOYSA-N 1 2 499.640 1.165 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[NH+](CC)CC)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000034152369 563112350 /nfs/dbraw/zinc/11/23/50/563112350.db2.gz QVURTXMVNBAZCY-GRBIBGMSSA-N 1 2 481.630 1.842 1 30 JDEFLO C[N@@H+]1C[C@@H](OC(=O)N2CCC(F)(F)C2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045254766 563182549 /nfs/dbraw/zinc/18/25/49/563182549.db2.gz JOTYZMGPCUSZKL-FHWLQOOXSA-N 1 2 495.527 1.007 1 30 JDEFLO C[N@H+]1C[C@@H](OC(=O)N2CCC(F)(F)C2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045254766 563182550 /nfs/dbraw/zinc/18/25/50/563182550.db2.gz JOTYZMGPCUSZKL-FHWLQOOXSA-N 1 2 495.527 1.007 1 30 JDEFLO C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCC[NH+]3CCOCC3)cc(O)c2C(=O)O[C@H]1C ZINC000049071883 563201401 /nfs/dbraw/zinc/20/14/01/563201401.db2.gz UJFWLTXTEOTYIM-HFFLNOLGSA-N 1 2 475.538 1.549 1 30 JDEFLO CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2C[N@@H+]1C[C@H](NC(=O)[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026403958 563027758 /nfs/dbraw/zinc/02/77/58/563027758.db2.gz KWJJDZYGKXQTJC-YSTOQKLRSA-N 1 2 496.699 1.134 1 30 JDEFLO CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2C[N@H+]1C[C@H](NC(=O)[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026403958 563027759 /nfs/dbraw/zinc/02/77/59/563027759.db2.gz KWJJDZYGKXQTJC-YSTOQKLRSA-N 1 2 496.699 1.134 1 30 JDEFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc(/C=N/N)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526207 563067788 /nfs/dbraw/zinc/06/77/88/563067788.db2.gz QQSCLPPGKNFGEN-XDWZDTHNSA-N 1 2 458.494 1.495 1 30 JDEFLO COCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815202 563079267 /nfs/dbraw/zinc/07/92/67/563079267.db2.gz MTCBWDAIIYFYNS-HXUWFJFHSA-N 1 2 483.598 1.684 1 30 JDEFLO C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965424 563089286 /nfs/dbraw/zinc/08/92/86/563089286.db2.gz XIBDZUMHGCXZCA-NRFANRHFSA-N 1 2 479.566 1.750 1 30 JDEFLO COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC[NH+]2CCOCC2)C(=O)NO)cc1 ZINC000013764160 562990417 /nfs/dbraw/zinc/99/04/17/562990417.db2.gz MAVRREDBECZBFO-OAQYLSRUSA-N 1 2 463.556 1.482 1 30 JDEFLO CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000022851878 563017203 /nfs/dbraw/zinc/01/72/03/563017203.db2.gz HQQOMOWVWPBVRR-FYQPLNBISA-N 1 2 496.699 1.134 1 30 JDEFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(N)=NC(=O)C(C)C)cc3)C(=O)O2)CC1 ZINC000026478614 563028194 /nfs/dbraw/zinc/02/81/94/563028194.db2.gz JFYVWFWRIXGLCB-LJQANCHMSA-N 1 2 459.547 1.080 1 30 JDEFLO C=CCn1c(=O)n([C@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107282 563040472 /nfs/dbraw/zinc/04/04/72/563040472.db2.gz KDIUKYVCJUEEOH-VQTJNVASSA-N 1 2 488.548 1.636 1 30 JDEFLO C=CCn1c(=O)n([C@H]2C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107282 563040473 /nfs/dbraw/zinc/04/04/73/563040473.db2.gz KDIUKYVCJUEEOH-VQTJNVASSA-N 1 2 488.548 1.636 1 30 JDEFLO COCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815200 563079220 /nfs/dbraw/zinc/07/92/20/563079220.db2.gz MTCBWDAIIYFYNS-FQEVSTJZSA-N 1 2 483.598 1.684 1 30 JDEFLO C=CCn1c(=O)n([C@@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698174 563147462 /nfs/dbraw/zinc/14/74/62/563147462.db2.gz KDIUKYVCJUEEOH-UXHICEINSA-N 1 2 488.548 1.636 1 30 JDEFLO C=CCn1c(=O)n([C@@H]2C[N@H+](C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698174 563147463 /nfs/dbraw/zinc/14/74/63/563147463.db2.gz KDIUKYVCJUEEOH-UXHICEINSA-N 1 2 488.548 1.636 1 30 JDEFLO CCNN(CC(=O)N1CSC[C@H]1C#N)C1CC[NH+](CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000048999846 563196833 /nfs/dbraw/zinc/19/68/33/563196833.db2.gz VIFKUAXDFKOGET-QGZVFWFLSA-N 1 2 466.011 1.389 1 30 JDEFLO CC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)C[NH+](C)C)C2(C)C ZINC000049067313 563200756 /nfs/dbraw/zinc/20/07/56/563200756.db2.gz PTKFKRLIRJIDIP-RWALPVRLSA-N 1 2 475.582 1.499 1 30 JDEFLO COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C(=O)NO)cc1 ZINC000013520887 562970827 /nfs/dbraw/zinc/97/08/27/562970827.db2.gz KDJZFDKCOPXERM-QHCPKHFHSA-N 1 2 478.567 1.687 1 30 JDEFLO CCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026401301 563027608 /nfs/dbraw/zinc/02/76/08/563027608.db2.gz YDQQLXXIRZYPPK-CGXNFDGLSA-N 1 2 478.659 1.571 1 30 JDEFLO COC(=O)N=C(N)c1ccc(N2C[C@H](C[NH+]3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1 ZINC000026481694 563028335 /nfs/dbraw/zinc/02/83/35/563028335.db2.gz BULANQUPAFXBNB-SFHVURJKSA-N 1 2 475.546 1.443 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[NH+]1CCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029547147 563106009 /nfs/dbraw/zinc/10/60/09/563106009.db2.gz DOXFYDIZAKVRHR-GRBIBGMSSA-N 1 2 479.614 1.596 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C[NH+](CC)CC)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000034152372 563112342 /nfs/dbraw/zinc/11/23/42/563112342.db2.gz QVURTXMVNBAZCY-HVCLNJEZSA-N 1 2 481.630 1.842 1 30 JDEFLO C=CCn1c(=O)n([C@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698176 563147468 /nfs/dbraw/zinc/14/74/68/563147468.db2.gz KDIUKYVCJUEEOH-WOJBJXKFSA-N 1 2 488.548 1.636 1 30 JDEFLO C=CCn1c(=O)n([C@H]2C[N@H+](C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698176 563147469 /nfs/dbraw/zinc/14/74/69/563147469.db2.gz KDIUKYVCJUEEOH-WOJBJXKFSA-N 1 2 488.548 1.636 1 30 JDEFLO COC(=O)N=C(N)c1ccc(N2C[C@@H](C[NH+]3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1 ZINC000026481688 563028327 /nfs/dbraw/zinc/02/83/27/563028327.db2.gz BULANQUPAFXBNB-GOSISDBHSA-N 1 2 475.546 1.443 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C[NH+](CC)CC)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000034152370 563112358 /nfs/dbraw/zinc/11/23/58/563112358.db2.gz QVURTXMVNBAZCY-KZOJDDLBSA-N 1 2 481.630 1.842 1 30 JDEFLO CC[C@H](C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000038852731 563135704 /nfs/dbraw/zinc/13/57/04/563135704.db2.gz UWKDLFAVWZFSPW-ZDNSCYFHSA-N 1 2 498.715 1.298 1 30 JDEFLO C[N@@H+]1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045317192 563187515 /nfs/dbraw/zinc/18/75/15/563187515.db2.gz PDNKMRBXZXHUFT-ACRUOGEOSA-N 1 2 473.574 1.152 1 30 JDEFLO C[N@H+]1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045317192 563187516 /nfs/dbraw/zinc/18/75/16/563187516.db2.gz PDNKMRBXZXHUFT-ACRUOGEOSA-N 1 2 473.574 1.152 1 30 JDEFLO N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2nc3ccccc3s2)CC1 ZINC000049089387 563201891 /nfs/dbraw/zinc/20/18/91/563201891.db2.gz XQBBYLHPQDWHDK-OAHLLOKOSA-N 1 2 459.601 1.300 1 30 JDEFLO COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC[NH+]2CCOCC2)C(=O)NO)cc1 ZINC000013764157 562990444 /nfs/dbraw/zinc/99/04/44/562990444.db2.gz MAVRREDBECZBFO-NRFANRHFSA-N 1 2 463.556 1.482 1 30 JDEFLO CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[C@@H](C)CC)[NH2+]C[C@@H]([NH3+])CS ZINC000022939027 563019388 /nfs/dbraw/zinc/01/93/88/563019388.db2.gz WOMLPRIYJFYGGD-QWFUGVESSA-N 1 2 464.742 1.917 1 30 JDEFLO CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]([NH2+]C[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026395703 563027383 /nfs/dbraw/zinc/02/73/83/563027383.db2.gz HQQOMOWVWPBVRR-MTQWCTHYSA-N 1 2 496.699 1.134 1 30 JDEFLO C=CCn1c(=O)n([C@@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107279 563040456 /nfs/dbraw/zinc/04/04/56/563040456.db2.gz KDIUKYVCJUEEOH-PMACEKPBSA-N 1 2 488.548 1.636 1 30 JDEFLO C=CCn1c(=O)n([C@@H]2C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107279 563040457 /nfs/dbraw/zinc/04/04/57/563040457.db2.gz KDIUKYVCJUEEOH-PMACEKPBSA-N 1 2 488.548 1.636 1 30 JDEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cn(C)c[nH+]2)C(=O)NO)cc1 ZINC000013440796 562963167 /nfs/dbraw/zinc/96/31/67/562963167.db2.gz BKCCBFLMXACMGW-LJQANCHMSA-N 1 2 488.522 1.465 1 30 JDEFLO C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965418 563089301 /nfs/dbraw/zinc/08/93/01/563089301.db2.gz XIBDZUMHGCXZCA-OAQYLSRUSA-N 1 2 479.566 1.750 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[NH+]1CCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029551938 563106396 /nfs/dbraw/zinc/10/63/96/563106396.db2.gz BKGCWFFZEATAAG-AWCAGMDBSA-N 1 2 493.641 1.986 1 30 JDEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[NH+](CC)CC)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000034152371 563112340 /nfs/dbraw/zinc/11/23/40/563112340.db2.gz QVURTXMVNBAZCY-QXSHLNJBSA-N 1 2 481.630 1.842 1 30 JDEFLO CN(O)C(=O)c1cc2c(C(=O)NCC[NH+]3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1 ZINC000035269200 563119691 /nfs/dbraw/zinc/11/96/91/563119691.db2.gz MHCLKSSOVBQQCR-UHFFFAOYSA-N 1 2 455.490 1.747 1 30 JDEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12 ZINC000045261490 563183297 /nfs/dbraw/zinc/18/32/97/563183297.db2.gz BCNLLDVODACBHT-INIZCTEOSA-N 1 2 461.530 1.257 1 30 in-vitro JDEFLO C[N@@H+]1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045287739 563184312 /nfs/dbraw/zinc/18/43/12/563184312.db2.gz PFMDDCHUGSRIJN-FKBYEOEOSA-N 1 2 487.601 1.542 1 30 JDEFLO C[N@H+]1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045287739 563184314 /nfs/dbraw/zinc/18/43/14/563184314.db2.gz PFMDDCHUGSRIJN-FKBYEOEOSA-N 1 2 487.601 1.542 1 30 JDEFLO Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3 ZINC000085594134 560064569 /nfs/dbraw/zinc/06/45/69/560064569.db2.gz ZBVXYAXFHPMJFE-SEPYTNNBSA-N 1 2 459.499 1.643 1 30 biogenic,in-vitro JDEFLO Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3 ZINC000085594131 560064619 /nfs/dbraw/zinc/06/46/19/560064619.db2.gz ZBVXYAXFHPMJFE-QZMQVMSPSA-N 1 2 459.499 1.643 1 30 biogenic,in-vitro JDEFLO N#Cc1ccc2cc1Oc1ccc(C[C@@H](O)CO)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589252 562977972 /nfs/dbraw/zinc/97/79/72/562977972.db2.gz RJMUYANIARJTKU-HSZRJFAPSA-N 1 2 473.533 1.649 1 30 JDEFLO C[NH+](C)CCN(C1(C(=O)[O-])CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1 ZINC000014960839 563008385 /nfs/dbraw/zinc/00/83/85/563008385.db2.gz LIPQMUVUZWSFOR-UHFFFAOYSA-N 1 2 482.994 1.743 1 30 JDEFLO CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(C[N@H+](C)Cc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040949873 563159312 /nfs/dbraw/zinc/15/93/12/563159312.db2.gz LWFVDWJNYHMPIY-QLBJFCOMSA-N 1 2 450.491 1.447 1 30 JDEFLO CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(C[N@@H+](C)Cc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040949873 563159313 /nfs/dbraw/zinc/15/93/13/563159313.db2.gz LWFVDWJNYHMPIY-QLBJFCOMSA-N 1 2 450.491 1.447 1 30 JDEFLO