smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)c(C)c1 ZINC000045168354 563173658 /nfs/dbraw/zinc/17/36/58/563173658.db2.gz LDWYCIPJDAANQS-UHFFFAOYSA-N 1 3 457.640 3.685 1 0 JHAFHO COc1ccnc(NCCC[NH2+]Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1 ZINC000045195694 563177487 /nfs/dbraw/zinc/17/74/87/563177487.db2.gz PRQUKZKWKVAAMI-UHFFFAOYSA-N 1 3 450.564 3.874 1 0 JHAFHO Cc1cc(-c2cccc(CNC3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NCCc1ccccn1 ZINC000045228088 563180354 /nfs/dbraw/zinc/18/03/54/563180354.db2.gz KRJVBHJASHGXMT-UHFFFAOYSA-N 1 3 478.662 3.762 1 0 JHAFHO CCNC(=O)N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000034800956 563115470 /nfs/dbraw/zinc/11/54/70/563115470.db2.gz HXGXZOPMFRVLIW-KJXAQDMKSA-N 1 3 481.685 3.935 1 0 JHAFHO CCNC(=O)N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000034800960 563115504 /nfs/dbraw/zinc/11/55/04/563115504.db2.gz BNMXUFDTDMYUGI-ZILOHOTNSA-N 1 3 481.685 3.935 1 0 JHAFHO COc1cc(OCc2ccccc2)ccc1CNCCCNC(=O)C1=CC(C)(C)[NH2+]C1(C)C ZINC000040467029 563144395 /nfs/dbraw/zinc/14/43/95/563144395.db2.gz CETIVGNLLOMTRZ-UHFFFAOYSA-N 1 3 451.611 3.957 1 0 JHAFHO CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCC[NH3+])C1CCCCC1 ZINC000013799525 562993739 /nfs/dbraw/zinc/99/37/39/562993739.db2.gz UWJXWBHXTPJNMN-GVXSCFBNSA-N 1 3 458.691 3.768 1 0 JHAFHO N[C@H](CCC[NH3+])C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2ccc3ccccc3c2)co1 ZINC000013587019 562976876 /nfs/dbraw/zinc/97/68/76/562976876.db2.gz GRNLMJYEOBQTRF-DNQXCXABSA-N 1 3 485.588 3.936 1 0 JHAFHO CC(=[NH2+])Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026660375 563032706 /nfs/dbraw/zinc/03/27/06/563032706.db2.gz FBSWQNVOWUKAHR-CSZVXOJQSA-N 1 3 470.573 3.982 1 0 JHAFHO CN1CCN(CCC(=O)N2CCC3([NH+](C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040953838 563160376 /nfs/dbraw/zinc/16/03/76/563160376.db2.gz NFCINAUOLPUYFV-MZPAMKPDSA-N 1 3 474.693 3.887 1 0 JHAFHO O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CC[NH2+]CC3)sc2c1 ZINC000028967661 563089487 /nfs/dbraw/zinc/08/94/87/563089487.db2.gz ASVTWSZZZGZMOV-UHFFFAOYSA-N 1 3 487.629 3.907 1 0 JHAFHO CN1CCN(CCC(=O)N2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040953840 563160308 /nfs/dbraw/zinc/16/03/08/563160308.db2.gz NFCINAUOLPUYFV-KMGQJKACSA-N 1 3 474.693 3.887 1 0 JHAFHO COc1ccc2ncc(F)c(CCN3CCC(C[NH2+]Cc4cccc5c4OCO5)CC3)c2n1 ZINC000045202440 563178683 /nfs/dbraw/zinc/17/86/83/563178683.db2.gz OLSPKRKEDYIPTK-UHFFFAOYSA-N 1 3 452.530 3.551 1 0 JHAFHO CCN(CC)CCNc1ccc2c3c(nn2CC[NH+](CC)CC)-c2ccccc2S(=O)(=O)c31 ZINC000029324243 563100337 /nfs/dbraw/zinc/10/03/37/563100337.db2.gz VFINBNGTPDUPDX-UHFFFAOYSA-N 1 3 469.655 3.945 1 0 JHAFHO COc1cc2c(cc1OCc1ccccc1)nc(N1CCCN(C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382576 563128135 /nfs/dbraw/zinc/12/81/35/563128135.db2.gz BSZDSEMSNHXVRW-UHFFFAOYSA-N 1 3 490.652 3.865 1 0 JHAFHO [NH3+]Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 ZINC000013835848 563001460 /nfs/dbraw/zinc/00/14/60/563001460.db2.gz PQLJILRFRUEHRW-GJZUVCINSA-N 1 3 457.565 3.549 1 0 JHAFHO CC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026667145 563033047 /nfs/dbraw/zinc/03/30/47/563033047.db2.gz FYTRCVXZEKSFCV-FQYQUSJJSA-N 1 3 484.600 3.659 1 0 JHAFHO Cc1c2ccccc2sc1C[N@@H+]1CCc2[nH]c(=O)n(CCN(C)CCc3ccccn3)c(=O)c2C1 ZINC000028864152 563083494 /nfs/dbraw/zinc/08/34/94/563083494.db2.gz RSQLPCDHEBBQIL-UHFFFAOYSA-N 1 3 489.645 3.600 1 0 JHAFHO Cc1c2ccccc2sc1C[N@H+]1CCc2[nH]c(=O)n(CCN(C)CCc3ccccn3)c(=O)c2C1 ZINC000028864152 563083495 /nfs/dbraw/zinc/08/34/95/563083495.db2.gz RSQLPCDHEBBQIL-UHFFFAOYSA-N 1 3 489.645 3.600 1 0 JHAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045300632 563185578 /nfs/dbraw/zinc/18/55/78/563185578.db2.gz ZYOHPRMTOCMZRK-IBGZPJMESA-N 1 3 450.656 3.665 1 0 JHAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045300632 563185579 /nfs/dbraw/zinc/18/55/79/563185579.db2.gz ZYOHPRMTOCMZRK-IBGZPJMESA-N 1 3 450.656 3.665 1 0 JHAFHO O=C1N[C@@H](Cc2ccc3[nH]cc(CCCN4CCC([NH2+][C@@H](CO)c5ccccc5)CC4)c3c2)CO1 ZINC000013802578 562994553 /nfs/dbraw/zinc/99/45/53/562994553.db2.gz DQJKSFYXHBCHPB-IGKIAQTJSA-N 1 3 476.621 3.539 1 0 JHAFHO C[NH2+]C[C@H]1CC[C@H]2C[C@@]34[C@@H](C[C@@]35C[C@@H](CCC[C@H](C)O)C[C@H]5[C@@H]2N1)[C@@]1(O)CCC[C@](C)(C1)C[C@@H]4O ZINC000085547404 560072331 /nfs/dbraw/zinc/07/23/31/560072331.db2.gz HHIIPYLIEWHVRY-UHQUNYLSSA-N 1 3 488.757 3.992 1 0 biogenic,in-vitro JHAFHO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc(C)nc5ccccc54)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950333 563087019 /nfs/dbraw/zinc/08/70/19/563087019.db2.gz IVSIANNCOBKAET-AZSVPQILSA-N 1 3 484.644 3.936 1 0 JHAFHO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc(C)nc5ccccc54)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950333 563087020 /nfs/dbraw/zinc/08/70/20/563087020.db2.gz IVSIANNCOBKAET-AZSVPQILSA-N 1 3 484.644 3.936 1 0 JHAFHO C[NH+](C)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045385547 563194364 /nfs/dbraw/zinc/19/43/64/563194364.db2.gz IWTSVASWQBUYAU-UHFFFAOYSA-N 1 3 470.025 3.561 1 0 JHAFHO N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)C(C1CCCCC1)C1CCCCC1 ZINC000013761992 562990285 /nfs/dbraw/zinc/99/02/85/562990285.db2.gz SYJMIXHRYXUAGD-UGNOZXHESA-N 1 3 460.707 3.715 1 0 JHAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1 ZINC000027645925 563048312 /nfs/dbraw/zinc/04/83/12/563048312.db2.gz SLOHJIMGRFUNLE-YIJROUQKSA-N 1 3 494.680 3.528 1 0 JHAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CC[NH2+]C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975173 563090115 /nfs/dbraw/zinc/09/01/15/563090115.db2.gz YIHKVKMNPOHFTQ-JAXLGGSGSA-N 1 3 487.645 3.848 1 0 JHAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975173 563090117 /nfs/dbraw/zinc/09/01/17/563090117.db2.gz YIHKVKMNPOHFTQ-JAXLGGSGSA-N 1 3 487.645 3.848 1 0 JHAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975173 563090118 /nfs/dbraw/zinc/09/01/18/563090118.db2.gz YIHKVKMNPOHFTQ-JAXLGGSGSA-N 1 3 487.645 3.848 1 0 JHAFHO OC[C@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1 ZINC000013802574 562994527 /nfs/dbraw/zinc/99/45/27/562994527.db2.gz JCDNSQAJVDJBNH-MHZLTWQESA-N 1 3 458.610 3.528 1 0 JHAFHO OC[C@@H](NCC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802608 562994556 /nfs/dbraw/zinc/99/45/56/562994556.db2.gz YPEQXGWOFIAQCB-HHHXNRCGSA-N 1 3 458.610 3.716 1 0 JHAFHO O=C(CNC1CCCC1)Nc1nc2cc3nc(NC(=O)C[NH2+]C4CCCC4)sc3cc2s1 ZINC000027191578 563041094 /nfs/dbraw/zinc/04/10/94/563041094.db2.gz HYRPCWMYWZNTSC-UHFFFAOYSA-N 1 3 472.640 3.847 1 0 JHAFHO CCN(CC)CCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCC[NH+](CC)CC)ccc1-2 ZINC000027524206 563045292 /nfs/dbraw/zinc/04/52/92/563045292.db2.gz DQBLENBRUYCTMH-UHFFFAOYSA-N 1 3 466.578 3.895 1 0 JHAFHO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](O)c1ccccc1 ZINC000027557784 563046514 /nfs/dbraw/zinc/04/65/14/563046514.db2.gz YXCHIJNCMZCTBW-HRFSGMKKSA-N 1 3 458.610 3.857 1 0 JHAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058566822 563207398 /nfs/dbraw/zinc/20/73/98/563207398.db2.gz LXESGNWTRDSHAI-MUJUVEFKSA-N 1 3 474.693 3.790 1 0 JHAFHO Cc1cc(N2CCN(CC3CC[NH+](C)CC3)CC2)nc(Nc2ccc(Br)cc2)n1 ZINC000045302851 563186817 /nfs/dbraw/zinc/18/68/17/563186817.db2.gz VZXKYJBQVWCTKC-UHFFFAOYSA-N 1 3 459.436 3.755 1 0 JHAFHO COc1cccc(CNCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c1OCc1ccccc1 ZINC000040817969 563148788 /nfs/dbraw/zinc/14/87/88/563148788.db2.gz MIUMTZVTWXCNMI-UHFFFAOYSA-N 1 3 451.611 3.957 1 0 JHAFHO COc1cc(CCNc2nc(NCc3cccc4ccccc43)nc(N3CCC([NH3+])CC3)n2)ccc1O ZINC000045188398 563174818 /nfs/dbraw/zinc/17/48/18/563174818.db2.gz IWVPTGUFQRRZOC-UHFFFAOYSA-N 1 3 499.619 3.933 1 0 JHAFHO C[NH+](C)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045354126 563192114 /nfs/dbraw/zinc/19/21/14/563192114.db2.gz RWPCWEITVUMUBM-UHFFFAOYSA-N 1 3 484.052 3.951 1 0 JHAFHO Cc1nc2nc(C(=O)NCCN3CCCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058568781 563207516 /nfs/dbraw/zinc/20/75/16/563207516.db2.gz RTQKTWYQOVSVLC-UHFFFAOYSA-N 1 3 461.397 3.686 1 0 JHAFHO CC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000003991141 562931652 /nfs/dbraw/zinc/93/16/52/562931652.db2.gz GCVLEFZELCJDJX-QVDUQQMDSA-N 1 3 498.627 3.702 1 0 JHAFHO CC1(C)CCC[N@H+](CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1 ZINC000027074810 563038906 /nfs/dbraw/zinc/03/89/06/563038906.db2.gz MAVFEMPEBAOCIQ-UHFFFAOYSA-N 1 3 450.631 3.630 1 0 JHAFHO CC1(C)CCC[N@@H+](CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1 ZINC000027074810 563038907 /nfs/dbraw/zinc/03/89/07/563038907.db2.gz MAVFEMPEBAOCIQ-UHFFFAOYSA-N 1 3 450.631 3.630 1 0 JHAFHO CN(C)CCOc1ccc(-c2oc3ncnc(NCCN4CC[NH2+]CC4)c3c2-c2ccccc2)cc1 ZINC000028879294 563084644 /nfs/dbraw/zinc/08/46/44/563084644.db2.gz HMYOERVFCVBIDK-UHFFFAOYSA-N 1 3 486.620 3.814 1 0 JHAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1 ZINC000013492680 562969878 /nfs/dbraw/zinc/96/98/78/562969878.db2.gz SLOHJIMGRFUNLE-QSRNJPNHSA-N 1 3 494.680 3.528 1 0 JHAFHO C[NH+](C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000013809255 562995666 /nfs/dbraw/zinc/99/56/66/562995666.db2.gz SPFMVQVYVXCFJS-FQYQUSJJSA-N 1 3 471.601 3.634 1 0 JHAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+](C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040955162 563160711 /nfs/dbraw/zinc/16/07/11/563160711.db2.gz LXESGNWTRDSHAI-FEVPWDCHSA-N 1 3 474.693 3.790 1 0 JHAFHO N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)C(C1CCCCC1)C1CCCCC1 ZINC000013761994 562990318 /nfs/dbraw/zinc/99/03/18/562990318.db2.gz SYJMIXHRYXUAGD-FEROLFGZSA-N 1 3 460.707 3.715 1 0 JHAFHO CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCC[NH3+])C1CCCCC1 ZINC000013799522 562993812 /nfs/dbraw/zinc/99/38/12/562993812.db2.gz UWJXWBHXTPJNMN-IEZKXTBUSA-N 1 3 458.691 3.768 1 0 JHAFHO C[NH+](C)CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026656597 563032486 /nfs/dbraw/zinc/03/24/86/563032486.db2.gz JIXBHICTZCSINX-QVDUQQMDSA-N 1 3 485.628 3.677 1 0 JHAFHO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](O)c1ccccc1 ZINC000027553271 563046194 /nfs/dbraw/zinc/04/61/94/563046194.db2.gz YXCHIJNCMZCTBW-NFQMXDRXSA-N 1 3 458.610 3.857 1 0 JHAFHO OC[C@H](NCC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802610 562994484 /nfs/dbraw/zinc/99/44/84/562994484.db2.gz YPEQXGWOFIAQCB-MHZLTWQESA-N 1 3 458.610 3.716 1 0 JHAFHO