smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](C3CCCC3)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595432 291323701 /nfs/dbraw/zinc/32/37/01/291323701.db2.gz JTKYBIJTBZOIIA-IKSHTFFSSA-N 0 0 436.457 1.526 1 0 biogenic,in-vitro IDAFRN Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)C[C@@H]2C)c1 ZINC000004057417 132269235 /nfs/dbraw/zinc/26/92/35/132269235.db2.gz PJIVAZCKFCNEMT-INIZCTEOSA-N 0 0 442.541 1.445 3 0 IDAFRN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)CC2)c1 ZINC000008597145 132285536 /nfs/dbraw/zinc/28/55/36/132285536.db2.gz DJNKILYIWVENDA-UHFFFAOYSA-N 0 0 442.541 1.365 1 0 IDAFRN Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 ZINC000020756288 525582934 /nfs/dbraw/zinc/58/29/34/525582934.db2.gz QJGMTCLATCZRSB-CQSZACIVSA-N 0 0 431.562 1.555 1 0 IDAFRN Cn1c2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000000604414 562918753 /nfs/dbraw/zinc/91/87/53/562918753.db2.gz GMVNSIGUIMBQFX-UHFFFAOYSA-N 0 0 449.558 1.456 1 0 IDAFRN CC(C)[C@@H](NC(=O)Cn1c(=O)c(NC=O)cnc1-c1cccs1)C(=O)C(F)(F)F ZINC000001535352 562922443 /nfs/dbraw/zinc/92/24/43/562922443.db2.gz YBEHUPABZXNTEU-CYBMUJFWSA-N 0 0 430.408 1.812 1 0 IDAFRN Cc1cccc2c1O[P@@](=O)(OC[C@@H](CO)CCn1cnc3c1nc(N)[nH]c3=O)OC2 ZINC000003637076 562937151 /nfs/dbraw/zinc/93/71/51/562937151.db2.gz VIOAGUPGYKDILY-SSUCQYSQSA-N 0 0 435.377 1.743 1 0 IDAFRN CNC(=O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000003640096 562937250 /nfs/dbraw/zinc/93/72/50/562937250.db2.gz KWOGGQAJEKZGQX-UHFFFAOYSA-N 0 0 448.479 1.703 1 0 IDAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1nn[nH]n1 ZINC000003648851 562937385 /nfs/dbraw/zinc/93/73/85/562937385.db2.gz OCZHCKMBUCJQDE-UHFFFAOYSA-N 0 0 447.430 1.654 1 0 IDAFRN C[C@@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)[C@@H]1C ZINC000004102114 562941917 /nfs/dbraw/zinc/94/19/17/562941917.db2.gz UPTOPFRVQHSYLM-LMMKCTJWSA-N 0 0 443.610 1.723 3 0 IDAFRN NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1 ZINC000006551849 562947243 /nfs/dbraw/zinc/94/72/43/562947243.db2.gz LRVYEPZGFQWLFK-UHFFFAOYSA-N 0 0 447.542 1.948 3 0 IDAFRN COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000006577188 562947484 /nfs/dbraw/zinc/94/74/84/562947484.db2.gz QLAFIDPOBWHXIR-UHFFFAOYSA-N 0 0 443.529 1.952 3 0 IDAFRN Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cn(C)cn4)CC3)CC2)c1C ZINC000008608481 562957486 /nfs/dbraw/zinc/95/74/86/562957486.db2.gz QTXIHYUXUUGVFQ-UHFFFAOYSA-N 0 0 445.589 1.786 1 0 IDAFRN Cc1cccnc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008671778 562961022 /nfs/dbraw/zinc/96/10/22/562961022.db2.gz LEAIPDKRTXBYKO-AWEZNQCLSA-N 0 0 430.486 1.874 3 0 IDAFRN CCOC(=O)C1CCN(C(=O)C2CCN(c3nn4c(nc(C)cc4=O)s3)CC2)CC1 ZINC000008933752 562966180 /nfs/dbraw/zinc/96/61/80/562966180.db2.gz QBYRJZHTQSNZOC-UHFFFAOYSA-N 0 0 433.534 1.478 3 0 IDAFRN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)c1cccs1 ZINC000009466175 562971593 /nfs/dbraw/zinc/97/15/93/562971593.db2.gz MGKGMRXKYSCWNM-UHFFFAOYSA-N 0 0 439.515 1.219 3 0 IDAFRN COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)o4)C3=O)cc2c1 ZINC000012355205 562981276 /nfs/dbraw/zinc/98/12/76/562981276.db2.gz OODSQNRIURIMMO-SFHVURJKSA-N 0 0 442.497 1.805 1 0 IDAFRN CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)n1 ZINC000013131949 562985014 /nfs/dbraw/zinc/98/50/14/562985014.db2.gz UQISEIMHWNPEJV-NSHDSACASA-N 0 0 427.508 1.011 3 0 IDAFRN CC(C)[C@H](NC(=O)Cn1c(=O)c(NC=O)cnc1-c1cccs1)C(=O)C(F)(F)F ZINC000013516097 562991047 /nfs/dbraw/zinc/99/10/47/562991047.db2.gz YBEHUPABZXNTEU-ZDUSSCGKSA-N 0 0 430.408 1.812 1 0 IDAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2 ZINC000013561134 562994262 /nfs/dbraw/zinc/99/42/62/562994262.db2.gz DBYXXPDVBXGZQA-NTOHGGQQSA-N 0 0 428.309 1.366 1 0 IDAFRN CC(C)(C)OC(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H](C(=O)NCCCC(=O)[O-])C1 ZINC000013602922 562996970 /nfs/dbraw/zinc/99/69/70/562996970.db2.gz RFEHMWSZTYBLSD-JKSUJKDBSA-N 0 0 442.557 1.228 1 0 IDAFRN COCCN1C(=O)N(CCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000013604422 562997106 /nfs/dbraw/zinc/99/71/06/562997106.db2.gz MFPWTYXTECUSIK-LWSSLDFYSA-N 0 0 442.556 1.961 1 0 IDAFRN CCOC[C@@H](O)CNC(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 ZINC000013636548 562998345 /nfs/dbraw/zinc/99/83/45/562998345.db2.gz KYECSTVLBFWNQB-IBGZPJMESA-N 0 0 427.501 1.892 3 0 IDAFRN NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1 ZINC000013799074 563007591 /nfs/dbraw/zinc/00/75/91/563007591.db2.gz ZFYVIPOMBDUWLR-UHFFFAOYSA-N 0 0 429.195 1.134 1 0 IDAFRN Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 ZINC000013818819 563009696 /nfs/dbraw/zinc/00/96/96/563009696.db2.gz DKYPVSNRCJTELW-UHFFFAOYSA-N 0 0 431.500 1.981 1 0 IDAFRN CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819131 563009770 /nfs/dbraw/zinc/00/97/70/563009770.db2.gz DAFOUBUJNBLQIH-SFYKDHMMSA-N 0 0 428.485 1.890 1 0 IDAFRN CC(C)C[C@H](NC(=O)[C@H](C)Nc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819331 563009843 /nfs/dbraw/zinc/00/98/43/563009843.db2.gz HHHCHMWEUVMQER-NWBKIWMHSA-N 0 0 427.501 1.921 1 0 IDAFRN CCCCc1nc(C(N)=O)c(C(N)=O)n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1 ZINC000013861191 563012724 /nfs/dbraw/zinc/01/27/24/563012724.db2.gz JNTFMOXDOZPNHL-UHFFFAOYSA-N 0 0 433.476 1.443 1 0 IDAFRN CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)[O-])cc3)CC2)ccc1O ZINC000013862645 563013116 /nfs/dbraw/zinc/01/31/16/563013116.db2.gz PTFVLKKBZGVHRY-FQEVSTJZSA-N 0 0 449.529 1.754 1 0 IDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O ZINC000014965157 563016354 /nfs/dbraw/zinc/01/63/54/563016354.db2.gz ACEFOQMQINFMRW-DYCFVMESSA-N 0 0 447.966 1.140 1 0 investigational IDAFRN O=C(CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)OCc1ccccc1 ZINC000015935427 563018597 /nfs/dbraw/zinc/01/85/97/563018597.db2.gz YIHBTELFDOAZRI-UHFFFAOYSA-N 0 0 447.495 1.845 3 0 IDAFRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C)C(=O)N(CCOC)CC(=O)N1[C@@H]2c1ccc(Cl)cc1 ZINC000015941117 563019404 /nfs/dbraw/zinc/01/94/04/563019404.db2.gz SERQJNIBISANIR-BZLDKRAPSA-N 0 0 433.892 1.092 3 0 IDAFRN CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(C)[C@H]2C1=O ZINC000015941193 563019406 /nfs/dbraw/zinc/01/94/06/563019406.db2.gz XXWASZQUIJQNRY-BAQVLJQFSA-N 0 0 444.491 1.338 3 0 IDAFRN CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O ZINC000015974651 563020575 /nfs/dbraw/zinc/02/05/75/563020575.db2.gz BWECENGRGJPPJI-FZONSQQESA-N 0 0 427.501 1.601 3 0 IDAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)C1 ZINC000020724128 563025068 /nfs/dbraw/zinc/02/50/68/563025068.db2.gz PWGHTJHPLUBKHN-MGPUTAFESA-N 0 0 433.530 1.804 3 0 IDAFRN COC(=O)[C@@H](C)N[P@@](=O)(COCCn1cnc2c1ncnc2N)Oc1ccccc1 ZINC000026002443 563028263 /nfs/dbraw/zinc/02/82/63/563028263.db2.gz JIQWPHCYEYORRP-BRRNQIAESA-N 0 0 434.393 1.806 1 0 IDAFRN C[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O ZINC000026249623 563029948 /nfs/dbraw/zinc/02/99/48/563029948.db2.gz FIZVUZGXYVCAPI-GWCFXTLKSA-N 0 0 432.882 1.699 1 0 IDAFRN COc1ccc2c(c1)[C@@H](CC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(N)=O)C(C)C)CC2=O ZINC000026189602 563029952 /nfs/dbraw/zinc/02/99/52/563029952.db2.gz OCXYWEQCQUASFH-CFCCAZDESA-N 0 0 431.533 1.912 1 0 IDAFRN COc1cc2nc(N(C)CCCN(C)C(=O)c3nnc(SC)o3)nc(N)c2cc1OC ZINC000026502296 563032772 /nfs/dbraw/zinc/03/27/72/563032772.db2.gz UXIDIZOXJQNGFI-UHFFFAOYSA-N 0 0 447.521 1.933 1 0 IDAFRN CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026575621 563033547 /nfs/dbraw/zinc/03/35/47/563033547.db2.gz VCQLLBZDNLLXGP-UQPQFNMUSA-N 0 0 447.532 1.992 1 0 IDAFRN COc1ccc2c(c1OC)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O ZINC000026745195 563036363 /nfs/dbraw/zinc/03/63/63/563036363.db2.gz LBHLMTWXRYHZBQ-UHFFFAOYSA-N 0 0 433.471 1.574 1 0 IDAFRN CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2ccncc2)C(=O)N1C ZINC000027104895 563039780 /nfs/dbraw/zinc/03/97/80/563039780.db2.gz CTUUYPAQWONEAT-YWZLYKJASA-N 0 0 437.500 1.224 1 0 IDAFRN CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C ZINC000027105029 563039874 /nfs/dbraw/zinc/03/98/74/563039874.db2.gz BJRRCQULSLNAAG-IFXJQAMLSA-N 0 0 426.473 1.422 1 0 IDAFRN NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000027193773 563040419 /nfs/dbraw/zinc/04/04/19/563040419.db2.gz BFRKZGQVBKCINV-UHFFFAOYSA-N 0 0 432.912 1.881 1 0 IDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)[C@@H]12 ZINC000027321425 563041573 /nfs/dbraw/zinc/04/15/73/563041573.db2.gz KPLZQGYZDHQGLE-HOCLYGCPSA-N 0 0 426.516 1.381 1 0 IDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)[C@@H]12 ZINC000027321843 563041575 /nfs/dbraw/zinc/04/15/75/563041575.db2.gz NEVRLIGKDQEOBP-QRTARXTBSA-N 0 0 426.516 1.727 1 0 IDAFRN COc1c(C)c(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c(OC)c2ccccc21 ZINC000027418456 563042006 /nfs/dbraw/zinc/04/20/06/563042006.db2.gz SZWPPHYMRWTNTJ-GVDBMIGSSA-N 0 0 428.441 1.323 1 0 IDAFRN CC(=O)O[C@@H](C(=O)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1 ZINC000027555434 563043709 /nfs/dbraw/zinc/04/37/09/563043709.db2.gz OXTLSOIJOWVVRM-MRXNPFEDSA-N 0 0 446.257 1.900 1 0 IDAFRN COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1C(=O)c2ccccc2C1=O ZINC000028013999 563049752 /nfs/dbraw/zinc/04/97/52/563049752.db2.gz VBSFBMUYCPFQQS-UHFFFAOYSA-N 0 0 449.467 1.924 1 0 IDAFRN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C[NH2+][C@@H](CC(C)C)C(=O)NCC(=O)[O-])cc1 ZINC000028090891 563050304 /nfs/dbraw/zinc/05/03/04/563050304.db2.gz MQRSVBMXIBELOP-AEFFLSMTSA-N 0 0 425.551 1.353 1 0 IDAFRN CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O ZINC000028108329 563050848 /nfs/dbraw/zinc/05/08/48/563050848.db2.gz KRPVNEALKFHRLI-INIZCTEOSA-N 0 0 436.509 1.578 1 0 IDAFRN CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](C(=O)OC)[C@H](C)O)n1 ZINC000028463948 563055285 /nfs/dbraw/zinc/05/52/85/563055285.db2.gz LSYYLOKMIRKVDS-RNODOKPDSA-N 0 0 430.457 1.783 1 0 IDAFRN CCc1c2c(nc3ccc4c(c31)C[C@H](CO)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000028470564 563055458 /nfs/dbraw/zinc/05/54/58/563055458.db2.gz JTJGRQHPCNMNAA-YDBLSZJJSA-N 0 0 448.475 1.938 1 0 IDAFRN CCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1 ZINC000028572397 563059580 /nfs/dbraw/zinc/05/95/80/563059580.db2.gz QHDBLNJCQRQDEV-PFKOEMKTSA-N 0 0 427.497 1.890 1 0 IDAFRN Cc1ccc2c(c1)S(=O)c1cc(C)ccc1OCC(=O)NCCNCCNC(=O)CO2 ZINC000028647243 563060878 /nfs/dbraw/zinc/06/08/78/563060878.db2.gz UKIRHXMYLGPBPI-UHFFFAOYSA-N 0 0 445.541 1.063 1 0 IDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000028647887 563060975 /nfs/dbraw/zinc/06/09/75/563060975.db2.gz YTGJDPGPAIIYQO-LSCFUAHRSA-N 0 0 426.260 1.357 1 0 IDAFRN 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