smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cncc(NS(=O)(=O)c2ccc(F)cc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000021931209 195335214 /nfs/dbraw/zinc/33/52/14/195335214.db2.gz OOBQSIYREGAMHZ-UHFFFAOYSA-N 0 1 498.536 2.708 10 0 JFAEMN COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C=C/c3ccco3)CC2)C1=O ZINC000014745989 523168614 /nfs/dbraw/zinc/16/86/14/523168614.db2.gz RMSQDOWWWODKGM-WEVVVXLNSA-N 0 1 451.523 2.807 10 0 JFAEMN COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cnn(C)c2)CC3)cc1 ZINC000014733119 523945106 /nfs/dbraw/zinc/94/51/06/523945106.db2.gz LPALMJGNBUEKNX-UHFFFAOYSA-N 0 1 453.587 2.926 10 0 JFAEMN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000014987528 527368811 /nfs/dbraw/zinc/36/88/11/527368811.db2.gz WKVHMMDIWZPYQY-HSZRJFAPSA-N 0 1 487.560 2.566 10 0 JFAEMN CC(C)(C)OC(=O)N1Cc2[n-]n3c(nc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3=O)c2C1 ZINC000097664132 569745729 /nfs/dbraw/zinc/74/57/29/569745729.db2.gz BBPSRJWJIFZRNS-UHFFFAOYSA-N 0 1 468.533 2.735 10 0 JFAEMN C[N@@H+](CCCN1CCOCC1)C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000096399420 130076869 /nfs/dbraw/zinc/07/68/69/130076869.db2.gz ADGKMFLQUQMSQD-UHFFFAOYSA-N 0 1 481.597 2.655 10 0 JFAEMN CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000035514019 522215705 /nfs/dbraw/zinc/21/57/05/522215705.db2.gz IYBSHIZXKMEJQL-GOSISDBHSA-N 0 1 459.616 2.746 10 0 JFAEMN Cn1ccnc1[C@@H]1CCCCN1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012098618 555905453 /nfs/dbraw/zinc/90/54/53/555905453.db2.gz OYIWPULWTPNQOI-VWLOTQADSA-N 0 1 480.657 2.678 10 0 JFAEMN CCCN(CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N ZINC000004456387 562933434 /nfs/dbraw/zinc/93/34/34/562933434.db2.gz NRDCILSNYFGEBU-HEVZOGSJSA-N 0 1 451.535 2.674 10 0 JFAEMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1Br)NCc1ccco1 ZINC000004004798 194368949 /nfs/dbraw/zinc/36/89/49/194368949.db2.gz XDHBHEOPFKHZHQ-UHFFFAOYSA-N 0 1 460.313 2.873 10 0 JFAEMN CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1 ZINC000013643145 562980384 /nfs/dbraw/zinc/98/03/84/562980384.db2.gz BMCKWRUTJXVUFF-UHFFFAOYSA-N 0 1 450.568 2.560 10 0 JFAEMN O=C(c1[nH]nc2c1CN(C(=O)c1ccc(F)cc1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000034790047 569660160 /nfs/dbraw/zinc/66/01/60/569660160.db2.gz HADGNSZBYPOYSH-UHFFFAOYSA-N 0 1 451.477 2.849 10 0 JFAEMN OCCN1CCN(CC[C@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291655 569705662 /nfs/dbraw/zinc/70/56/62/569705662.db2.gz NIVQXGUDAHYXFB-VXKWHMMOSA-N 0 1 468.541 2.767 10 0 in-vitro JFAEMN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O ZINC000014990779 519902197 /nfs/dbraw/zinc/90/21/97/519902197.db2.gz MCLSBGQBUFBSJJ-JOCHJYFZSA-N 0 1 458.562 2.651 10 0 JFAEMN CCn1cc(CN2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 ZINC000014879637 523370082 /nfs/dbraw/zinc/37/00/82/523370082.db2.gz OHKJCTXLAAUPFB-VWLOTQADSA-N 0 1 471.577 2.742 10 0 JFAEMN CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 ZINC000014951647 523826533 /nfs/dbraw/zinc/82/65/33/523826533.db2.gz XKFTZKGMDDZMJI-QHCPKHFHSA-N 0 1 474.565 2.644 10 0 investigational JFAEMN C[C@@H]1CCCCN1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459321 554222999 /nfs/dbraw/zinc/22/29/99/554222999.db2.gz GQCSBIAKADJBHO-CQSZACIVSA-N 0 1 470.433 2.901 10 0 JFAEMN COC(=O)c1cc2c(cccc2N2CCN(CCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)[nH]1 ZINC000002013737 560185582 /nfs/dbraw/zinc/18/55/82/560185582.db2.gz LPPRLWFUMJHAKF-UHFFFAOYSA-N 0 1 496.589 2.701 10 0 in-vitro JFAEMN COc1ccccc1[C@H]1CN(CC(=O)N2CCC(N3CCOCC3)CC2)Cc2ccccc2O1 ZINC000012027595 562958649 /nfs/dbraw/zinc/95/86/49/562958649.db2.gz HLKDACIMYSFTMC-AREMUKBSSA-N 0 1 465.594 2.954 10 0 JFAEMN COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(Cc1cc(C)c(C)cc1C)CC2 ZINC000020209279 563015900 /nfs/dbraw/zinc/01/59/00/563015900.db2.gz WIKGRKSLPFFUHE-UHFFFAOYSA-N 0 1 479.581 2.804 10 0 JFAEMN OCCN1CCN(CC[C@@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291647 569705609 /nfs/dbraw/zinc/70/56/09/569705609.db2.gz NIVQXGUDAHYXFB-FGZHOGPDSA-N 0 1 468.541 2.767 10 0 in-vitro JFAEMN COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c2c1OC(C)(C)[C@H](O)C2 ZINC000031460012 291485842 /nfs/dbraw/zinc/48/58/42/291485842.db2.gz XBXKUYYCBXJGEN-OAHLLOKOSA-N 0 1 460.479 2.896 10 0 biogenic,in-vitro JFAEMN CCN1CCN(c2ccc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)nn2)CC1 ZINC000033256223 521698080 /nfs/dbraw/zinc/69/80/80/521698080.db2.gz TZRJETVAQXOWIM-UHFFFAOYSA-N 0 1 498.075 2.837 10 0 JFAEMN CCn1cc(CN2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 ZINC000014879636 523368663 /nfs/dbraw/zinc/36/86/63/523368663.db2.gz OHKJCTXLAAUPFB-RUZDIDTESA-N 0 1 471.577 2.742 10 0 JFAEMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(=O)NC(C)C)c2)c1 ZINC000021662287 524881827 /nfs/dbraw/zinc/88/18/27/524881827.db2.gz YIYJYXSHDIWQEC-IBGZPJMESA-N 0 1 475.567 2.634 10 0 JFAEMN c1ccc(CN2CCN(c3ccc4nnc(CCc5nc(-c6ccncc6)no5)n4n3)CC2)cc1 ZINC000033279905 526470635 /nfs/dbraw/zinc/47/06/35/526470635.db2.gz NXWXWEQKYBGLDK-UHFFFAOYSA-N 0 1 467.537 2.677 10 0 JFAEMN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCCC3)c21 ZINC000002459317 554222917 /nfs/dbraw/zinc/22/29/17/554222917.db2.gz FZGNDDIODZZQOF-UHFFFAOYSA-N 0 1 470.433 2.903 10 0 JFAEMN COc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1 ZINC000035422106 569692461 /nfs/dbraw/zinc/69/24/61/569692461.db2.gz ZGUJUKRTANIUKM-UHFFFAOYSA-N 0 1 460.372 2.922 10 0 JFAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000035911155 569726406 /nfs/dbraw/zinc/72/64/06/569726406.db2.gz TWONEHAOCCFTKH-JBRSBNLGSA-N 0 1 453.558 2.993 10 0 JFAEMN OCCN1CCN(CC[C@@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291649 569705639 /nfs/dbraw/zinc/70/56/39/569705639.db2.gz NIVQXGUDAHYXFB-YADHBBJMSA-N 0 1 468.541 2.767 10 0 in-vitro JFAEMN Cc1ccc(C(=O)Nc2cnc(N3CCC([N@@H+](C)CCCN4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399416 130076863 /nfs/dbraw/zinc/07/68/63/130076863.db2.gz PGPHFZMMAGDXEP-UHFFFAOYSA-N 0 1 495.624 2.963 10 0 JFAEMN CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O ZINC000014995257 519901217 /nfs/dbraw/zinc/90/12/17/519901217.db2.gz OCKUVSURQWFWFE-UHFFFAOYSA-N 0 1 452.599 2.863 10 0 JFAEMN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O ZINC000014990781 519902018 /nfs/dbraw/zinc/90/20/18/519902018.db2.gz MCLSBGQBUFBSJJ-QFIPXVFZSA-N 0 1 458.562 2.651 10 0 JFAEMN COc1ccccc1[C@@H]1CN(CC(=O)N2CCC(N3CCOCC3)CC2)Cc2ccccc2O1 ZINC000012027589 562958677 /nfs/dbraw/zinc/95/86/77/562958677.db2.gz HLKDACIMYSFTMC-SANMLTNESA-N 0 1 465.594 2.954 10 0 JFAEMN C[N@@H+](CCCN1CCOCC1)C1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000096399419 130076830 /nfs/dbraw/zinc/07/68/30/130076830.db2.gz NBQKPBUBKFHRJR-UHFFFAOYSA-N 0 1 487.626 2.717 10 0 JFAEMN CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cnc1N1CC[NH2+]CC1 ZINC000035513913 520683536 /nfs/dbraw/zinc/68/35/36/520683536.db2.gz HWCCJSJWRQGSEB-UHFFFAOYSA-N 0 1 496.431 2.584 10 0 JFAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@H]3C)c21 ZINC000004101114 194377546 /nfs/dbraw/zinc/37/75/46/194377546.db2.gz UPQXHAGBQXEOJY-CQSZACIVSA-N 0 1 458.422 2.901 10 0 JFAEMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)NC(C)C)c2)c1 ZINC000021662285 524880785 /nfs/dbraw/zinc/88/07/85/524880785.db2.gz YIYJYXSHDIWQEC-LJQANCHMSA-N 0 1 475.567 2.634 10 0 JFAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245280797 570062149 /nfs/dbraw/zinc/06/21/49/570062149.db2.gz TWONEHAOCCFTKH-VDKIKQQVSA-N 0 1 453.558 2.993 10 0 JFAEMN Cc1cccc(C(=O)Nc2cnc(N3CCC([N@@H+](C)CCCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000096399418 130076876 /nfs/dbraw/zinc/07/68/76/130076876.db2.gz UYIPPFVSKYTRKS-UHFFFAOYSA-N 0 1 495.624 2.963 10 0 JFAEMN Cc1ccccc1C(=O)Nc1cnc(N2CCC([N@@H+](C)CCCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000096399417 130076897 /nfs/dbraw/zinc/07/68/97/130076897.db2.gz BQRSCGVBZVQJKR-UHFFFAOYSA-N 0 1 495.624 2.963 10 0 JFAEMN COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(N4CCOCC4)cc2)CCO3)CC1 ZINC000014882287 522916667 /nfs/dbraw/zinc/91/66/67/522916667.db2.gz QKMMVAIRKYPRMT-UHFFFAOYSA-N 0 1 493.604 2.943 10 0 JFAEMN CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000035514022 523996907 /nfs/dbraw/zinc/99/69/07/523996907.db2.gz IYBSHIZXKMEJQL-SFHVURJKSA-N 0 1 459.616 2.746 10 0 JFAEMN Cc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)c2n1 ZINC000022937448 555990539 /nfs/dbraw/zinc/99/05/39/555990539.db2.gz IHMSVWHNLXJLMP-UHFFFAOYSA-N 0 1 471.609 2.864 10 0 JFAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245280793 570062069 /nfs/dbraw/zinc/06/20/69/570062069.db2.gz TWONEHAOCCFTKH-GIFXNVAJSA-N 0 1 453.558 2.993 10 0 JFAEMN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N1CCN([C@H]2CCc3ccccc3C2)CC1 ZINC000014987532 527367813 /nfs/dbraw/zinc/36/78/13/527367813.db2.gz WKVHMMDIWZPYQY-QHCPKHFHSA-N 0 1 487.560 2.566 10 0 JFAEMN Cn1ccnc1[C@H]1CCCCN1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012098620 555905431 /nfs/dbraw/zinc/90/54/31/555905431.db2.gz OYIWPULWTPNQOI-RUZDIDTESA-N 0 1 480.657 2.678 10 0 JFAEMN OCCN1CCN(CC[C@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291652 569705598 /nfs/dbraw/zinc/70/55/98/569705598.db2.gz NIVQXGUDAHYXFB-FCHUYYIVSA-N 0 1 468.541 2.767 10 0 in-vitro JFAEMN COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccncc1)CC2 ZINC000014752184 523288840 /nfs/dbraw/zinc/28/88/40/523288840.db2.gz HMMKADZCWCDZQM-UHFFFAOYSA-N 0 1 452.555 2.926 10 0 JFAEMN C[C@H]1CCCCN1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459320 554222984 /nfs/dbraw/zinc/22/29/84/554222984.db2.gz GQCSBIAKADJBHO-AWEZNQCLSA-N 0 1 470.433 2.901 10 0 JFAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@@H]3C)c21 ZINC000004101113 194377503 /nfs/dbraw/zinc/37/75/03/194377503.db2.gz UPQXHAGBQXEOJY-AWEZNQCLSA-N 0 1 458.422 2.901 10 0 JFAEMN Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)cc1C ZINC000021534370 195310566 /nfs/dbraw/zinc/31/05/66/195310566.db2.gz KGWRLFCUXCMWHE-UHFFFAOYSA-N 0 1 450.004 2.970 10 0 JFAEMN CCN1CCN(c2ccc(N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)nn2)CC1 ZINC000033256220 521698116 /nfs/dbraw/zinc/69/81/16/521698116.db2.gz NYUHLLRISNYOCR-UHFFFAOYSA-N 0 1 498.075 2.837 10 0 JFAEMN COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678691 569869217 /nfs/dbraw/zinc/86/92/17/569869217.db2.gz TWONEHAOCCFTKH-SONWIMMPSA-N 0 1 453.558 2.993 10 0 JFAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678691 569869218 /nfs/dbraw/zinc/86/92/18/569869218.db2.gz TWONEHAOCCFTKH-SONWIMMPSA-N 0 1 453.558 2.993 10 0 JFAEMN