smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4OC)o3)CC2)cc1 ZINC000216633858 557149883 /nfs/dbraw/zinc/14/98/83/557149883.db2.gz MJKWGOMFDCPPBJ-UHFFFAOYSA-N 0 0 443.525 3.712 40 70 IHIBRN COc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(C)cc4)o3)C2)cc1C ZINC000216648713 557150526 /nfs/dbraw/zinc/15/05/26/557150526.db2.gz ORZGQLZRIIKIJS-SFHVURJKSA-N 0 0 427.526 3.930 40 70 IHIBRN CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4cccc(OC)c4)o3)C2)cc1 ZINC000216653345 557150838 /nfs/dbraw/zinc/15/08/38/557150838.db2.gz FLSOXLDHBKADKN-KRWDZBQOSA-N 0 0 443.525 3.712 40 70 IHIBRN COc1cc(NC(=O)[C@@]23C[C@H]4C[C@@H](C2)C[C@](n2nnc(C)n2)(C4)C3)c(OC)cc1Cl ZINC000217515592 557170634 /nfs/dbraw/zinc/17/06/34/557170634.db2.gz VWKXYJYAUBETEV-HVEVLSQBSA-N 0 0 431.924 3.586 40 70 IHIBRN Cc1ccc(N([C@@H](C)C(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1C ZINC000218367425 557195750 /nfs/dbraw/zinc/19/57/50/557195750.db2.gz NTCGJAHULPDFON-FQEVSTJZSA-N 0 0 446.613 3.994 40 70 IHIBRN CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000218407862 557197289 /nfs/dbraw/zinc/19/72/89/557197289.db2.gz WWEHHJJNCONULN-UHFFFAOYSA-N 0 0 448.504 3.810 40 70 IHIBRN O=C(NC1CCCCCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000218438483 557199757 /nfs/dbraw/zinc/19/97/57/557199757.db2.gz JIFRNWTZKIBVJI-QFIPXVFZSA-N 0 0 428.554 3.872 40 70 IHIBRN CCS(=O)(=O)N(C)c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 ZINC000218442828 557199929 /nfs/dbraw/zinc/19/99/29/557199929.db2.gz JVQHKAHGJKRSFH-IBGZPJMESA-N 0 0 432.542 3.513 40 70 IHIBRN CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000218454966 557200934 /nfs/dbraw/zinc/20/09/34/557200934.db2.gz DUQTYUSWZMYEFJ-OAHLLOKOSA-N 0 0 436.505 3.576 40 70 IHIBRN COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000218486771 557202669 /nfs/dbraw/zinc/20/26/69/557202669.db2.gz QQMGNYOJMKPOKP-JKSUJKDBSA-N 0 0 438.977 3.997 40 70 IHIBRN CCCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1 ZINC000218512204 557204126 /nfs/dbraw/zinc/20/41/26/557204126.db2.gz AELSFEIVGQKDNX-UHFFFAOYSA-N 0 0 444.597 3.931 40 70 IHIBRN Cc1ccc(OC[C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000218524470 557205867 /nfs/dbraw/zinc/20/58/67/557205867.db2.gz NCZYSYWLUMIYGL-INIZCTEOSA-N 0 0 436.961 3.630 40 70 IHIBRN Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(OC(C)C)c1)S(C)(=O)=O ZINC000218552711 557206794 /nfs/dbraw/zinc/20/67/94/557206794.db2.gz IRMWDIFIMZWVTQ-INIZCTEOSA-N 0 0 438.977 3.907 40 70 IHIBRN CCOc1ccc(CCCNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000218559539 557207606 /nfs/dbraw/zinc/20/76/06/557207606.db2.gz PURIJTCEWCZNDO-UHFFFAOYSA-N 0 0 446.613 3.997 40 70 IHIBRN CCOc1ccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1 ZINC000218622708 557210405 /nfs/dbraw/zinc/21/04/05/557210405.db2.gz DTSNIXYTNRSCJL-UHFFFAOYSA-N 0 0 430.570 3.541 40 70 IHIBRN COc1ccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1 ZINC000218632475 557211379 /nfs/dbraw/zinc/21/13/79/557211379.db2.gz OFWSMVXINQUPAF-UHFFFAOYSA-N 0 0 444.597 3.787 40 70 IHIBRN Cc1ccc(OC[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 ZINC000218635277 557211780 /nfs/dbraw/zinc/21/17/80/557211780.db2.gz HNZZJQASCDWZBI-INIZCTEOSA-N 0 0 436.961 3.630 40 70 IHIBRN CCOc1ccc(CCCNC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000218744896 557213570 /nfs/dbraw/zinc/21/35/70/557213570.db2.gz YVJWFXMGGGRHAX-UHFFFAOYSA-N 0 0 436.549 3.520 40 70 IHIBRN CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4F)o3)CC2)cc1 ZINC000216629777 557149583 /nfs/dbraw/zinc/14/95/83/557149583.db2.gz MXZDHXLAMFZMTJ-UHFFFAOYSA-N 0 0 431.489 3.843 40 70 IHIBRN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(C)cc4)o3)C2)c1 ZINC000216648302 557150561 /nfs/dbraw/zinc/15/05/61/557150561.db2.gz LEARGORRMGFVCB-QGZVFWFLSA-N 0 0 443.525 3.631 40 70 IHIBRN CCOc1ccc(CNC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OCC ZINC000218364922 557195745 /nfs/dbraw/zinc/19/57/45/557195745.db2.gz YWAFNXHVQWBFLU-GOSISDBHSA-N 0 0 448.585 3.572 40 70 IHIBRN CCOc1ccc(CNC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OCC ZINC000218374094 557196274 /nfs/dbraw/zinc/19/62/74/557196274.db2.gz SNDMDNJHGDGILX-GOSISDBHSA-N 0 0 448.585 3.572 40 70 IHIBRN CN(CCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 ZINC000218423847 557198617 /nfs/dbraw/zinc/19/86/17/557198617.db2.gz XFGPQLUDFZBNIB-DEOSSOPVSA-N 0 0 435.549 3.920 40 70 IHIBRN C[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000218447134 557200211 /nfs/dbraw/zinc/20/02/11/557200211.db2.gz ROBOYQRARDPHSW-AWEZNQCLSA-N 0 0 444.981 3.683 40 70 IHIBRN Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000218461663 557201193 /nfs/dbraw/zinc/20/11/93/557201193.db2.gz YALYIKROVWEMPZ-HNAYVOBHSA-N 0 0 434.533 3.707 40 70 IHIBRN C[C@H](C(=O)N[C@H]1CC(C)(C)Oc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000218476598 557201739 /nfs/dbraw/zinc/20/17/39/557201739.db2.gz APJFTISBTCUBMH-KDOFPFPSSA-N 0 0 436.961 3.913 40 70 IHIBRN COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000218482823 557202298 /nfs/dbraw/zinc/20/22/98/557202298.db2.gz CUZWMFOKZPTPIZ-JTQLQIEISA-N 0 0 435.304 3.934 40 70 IHIBRN Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 ZINC000218493000 557203321 /nfs/dbraw/zinc/20/33/21/557203321.db2.gz VUJNNDKNCLSSHE-AWEZNQCLSA-N 0 0 445.368 3.652 40 70 IHIBRN CCOc1ccc(CNC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1OCC ZINC000218544829 557206387 /nfs/dbraw/zinc/20/63/87/557206387.db2.gz LQPFBEWLTDZPRA-GOSISDBHSA-N 0 0 448.585 3.572 40 70 IHIBRN COc1ccc(OC[C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000218572993 557208006 /nfs/dbraw/zinc/20/80/06/557208006.db2.gz HRNKZKGXYMVCRW-KRWDZBQOSA-N 0 0 440.521 3.693 40 70 IHIBRN CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C)cc1C ZINC000218651312 557212540 /nfs/dbraw/zinc/21/25/40/557212540.db2.gz XZNYMOUICOQLCF-FQEVSTJZSA-N 0 0 446.569 3.846 40 70 IHIBRN COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)c(OC)c1 ZINC000218682169 557213227 /nfs/dbraw/zinc/21/32/27/557213227.db2.gz AMTTVBHKNLNDRG-ZDUSSCGKSA-N 0 0 431.876 3.833 40 70 IHIBRN COc1ccc(OCCCC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000218742856 557213637 /nfs/dbraw/zinc/21/36/37/557213637.db2.gz YVPREFPZWYQDHH-UHFFFAOYSA-N 0 0 446.301 3.983 40 70 IHIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2OC)no1 ZINC000218760788 557214107 /nfs/dbraw/zinc/21/41/07/557214107.db2.gz DRHHMOTXAAQOLY-IBGZPJMESA-N 0 0 441.484 3.578 40 70 IHIBRN CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(C)c(C)c1 ZINC000218775976 557215590 /nfs/dbraw/zinc/21/55/90/557215590.db2.gz ADUVZAQCSYEDJF-REWPJTCUSA-N 0 0 444.597 3.980 40 70 IHIBRN CC[C@H](NC(=O)c1ccccc1I)c1ccc(S(C)(=O)=O)cc1 ZINC000218218810 557182671 /nfs/dbraw/zinc/18/26/71/557182671.db2.gz JAKCBFLUQIODNO-INIZCTEOSA-N 0 0 443.306 3.576 40 70 IHIBRN COc1cccc(-c2noc(CN(C)C(=O)c3ccc(I)cc3)n2)c1 ZINC000218215873 557182785 /nfs/dbraw/zinc/18/27/85/557182785.db2.gz MDECKELQIILZJP-UHFFFAOYSA-N 0 0 449.248 3.622 40 70 IHIBRN Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000218310219 557192102 /nfs/dbraw/zinc/19/21/02/557192102.db2.gz VLBPQWOUAMPKLH-UHFFFAOYSA-N 0 0 438.549 3.770 40 70 IHIBRN COc1ccc(-c2noc(CN(C)C(=O)CN3c4cccc5cccc(c45)C3=O)n2)cc1 ZINC000218321462 557192810 /nfs/dbraw/zinc/19/28/10/557192810.db2.gz LXYLMWBTSVZILR-UHFFFAOYSA-N 0 0 428.448 3.517 40 70 IHIBRN NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000218325208 557193156 /nfs/dbraw/zinc/19/31/56/557193156.db2.gz OVVSCZXFOZVBRX-RUZDIDTESA-N 0 0 445.544 3.855 40 70 IHIBRN Cc1ccc(N([C@H](C)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)S(C)(=O)=O)cc1 ZINC000218359199 557195015 /nfs/dbraw/zinc/19/50/15/557195015.db2.gz HHRLHPZRYFPMJQ-YLJYHZDGSA-N 0 0 430.570 3.877 40 70 IHIBRN C[C@H](C(=O)NCCCc1ccccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000218382737 557196869 /nfs/dbraw/zinc/19/68/69/557196869.db2.gz AOWWALURFMNGFO-CQSZACIVSA-N 0 0 429.369 3.897 40 70 IHIBRN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)c1ccccc1)c1ccc(F)c(F)c1 ZINC000218434766 557199327 /nfs/dbraw/zinc/19/93/27/557199327.db2.gz DMCFNWPPXRFMQC-UHFFFAOYSA-N 0 0 444.459 3.601 40 70 IHIBRN CCS(=O)(=O)N(C)c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1 ZINC000218442572 557200036 /nfs/dbraw/zinc/20/00/36/557200036.db2.gz ZOOYCJKERJNDFR-LJQANCHMSA-N 0 0 432.542 3.513 40 70 IHIBRN Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000218461444 557201188 /nfs/dbraw/zinc/20/11/88/557201188.db2.gz YALYIKROVWEMPZ-BEFAXECRSA-N 0 0 434.533 3.707 40 70 IHIBRN C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000218468528 557201474 /nfs/dbraw/zinc/20/14/74/557201474.db2.gz BSWAYAVFUMEQTC-KRWDZBQOSA-N 0 0 434.989 3.976 40 70 IHIBRN C[C@H](C(=O)NCCCc1ccc(Cl)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000218474615 557201810 /nfs/dbraw/zinc/20/18/10/557201810.db2.gz RKLONQQSAHAVLT-CQSZACIVSA-N 0 0 429.369 3.897 40 70 IHIBRN Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(OC(C)C)c1)S(C)(=O)=O ZINC000218552773 557206767 /nfs/dbraw/zinc/20/67/67/557206767.db2.gz IRMWDIFIMZWVTQ-MRXNPFEDSA-N 0 0 438.977 3.907 40 70 IHIBRN COc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C ZINC000218625587 557210737 /nfs/dbraw/zinc/21/07/37/557210737.db2.gz PXUNABBZSWIKHD-UHFFFAOYSA-N 0 0 430.570 3.541 40 70 IHIBRN CS(=O)(=O)N(CCCC(=O)NCCCc1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000218744067 557213616 /nfs/dbraw/zinc/21/36/16/557213616.db2.gz GASQUTXMAWAAHS-UHFFFAOYSA-N 0 0 426.941 3.774 40 70 IHIBRN Cc1ccc(C)c(N(CCCC(=O)N[C@@H](C)COc2ccccc2C)S(C)(=O)=O)c1 ZINC000218747597 557213774 /nfs/dbraw/zinc/21/37/74/557213774.db2.gz SCBLTKHYBCAGNB-FQEVSTJZSA-N 0 0 432.586 3.742 40 70 IHIBRN COc1ccccc1CCCNC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O ZINC000218746840 557213813 /nfs/dbraw/zinc/21/38/13/557213813.db2.gz RVDPIEMTWYMAKM-UHFFFAOYSA-N 0 0 432.586 3.607 40 70 IHIBRN CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(C)cc1C ZINC000218776227 557215586 /nfs/dbraw/zinc/21/55/86/557215586.db2.gz SKBYCEPAHOPSQT-WMZHIEFXSA-N 0 0 444.597 3.980 40 70 IHIBRN COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4OC)o3)CC2)cc1C ZINC000216633783 557149843 /nfs/dbraw/zinc/14/98/43/557149843.db2.gz GIWSYBZGVWOVBL-UHFFFAOYSA-N 0 0 443.525 3.631 40 70 IHIBRN O=C1CS[C@@H](c2cn(Cc3ccccc3Br)nn2)N1Cc1ccccc1 ZINC000216683496 557151582 /nfs/dbraw/zinc/15/15/82/557151582.db2.gz HOBWCZGUHHSAON-IBGZPJMESA-N 0 0 429.343 3.863 40 70 IHIBRN CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 ZINC000216857292 557157743 /nfs/dbraw/zinc/15/77/43/557157743.db2.gz UNQIGJHFONXAMI-UHFFFAOYSA-N 0 0 429.586 3.526 40 70 IHIBRN COc1ccc(N([C@H](C)C(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000218276272 557186963 /nfs/dbraw/zinc/18/69/63/557186963.db2.gz SKVSHCRNNZLVNM-MRXNPFEDSA-N 0 0 432.542 3.810 40 70 IHIBRN COc1cccc(CCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 ZINC000218347494 557193830 /nfs/dbraw/zinc/19/38/30/557193830.db2.gz UYVSPXUXJLJHLC-UHFFFAOYSA-N 0 0 438.549 3.883 40 70 IHIBRN COc1ccc(CCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000218347604 557194227 /nfs/dbraw/zinc/19/42/27/557194227.db2.gz MNMICNZIMRIDBW-UHFFFAOYSA-N 0 0 438.549 3.883 40 70 IHIBRN CCOc1ccc(CCCNC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000218368293 557195625 /nfs/dbraw/zinc/19/56/25/557195625.db2.gz LRVHBTHFRPAYHM-IBGZPJMESA-N 0 0 432.586 3.606 40 70 IHIBRN COc1cc(CNC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1OC(C)C ZINC000218365102 557195706 /nfs/dbraw/zinc/19/57/06/557195706.db2.gz RMIPALUOFBBFFM-GOSISDBHSA-N 0 0 448.585 3.570 40 70 IHIBRN C[C@@H](C(=O)N[C@H]1CC(C)(C)Oc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000218384803 557196839 /nfs/dbraw/zinc/19/68/39/557196839.db2.gz UKDUKBPZXNFNAN-KSSFIOAISA-N 0 0 436.961 3.913 40 70 IHIBRN C[C@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000218447387 557200227 /nfs/dbraw/zinc/20/02/27/557200227.db2.gz CADNBTVWZNCLAK-CQSZACIVSA-N 0 0 444.981 3.683 40 70 IHIBRN 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ZINC000218682087 557213249 /nfs/dbraw/zinc/21/32/49/557213249.db2.gz AMTTVBHKNLNDRG-CYBMUJFWSA-N 0 0 431.876 3.833 40 70 IHIBRN COc1ccc(CCCNC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000218746995 557213805 /nfs/dbraw/zinc/21/38/05/557213805.db2.gz JLJIZCPSDSQUKI-UHFFFAOYSA-N 0 0 432.586 3.607 40 70 IHIBRN CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C)c1ccc(C)cc1C ZINC000218767074 557214807 /nfs/dbraw/zinc/21/48/07/557214807.db2.gz RJFDWNRLNDBTTH-NRFANRHFSA-N 0 0 431.602 3.801 40 70 IHIBRN COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4C)o3)CC2)c1 ZINC000216631235 557149561 /nfs/dbraw/zinc/14/95/61/557149561.db2.gz ZWDJGENNPQZNPI-UHFFFAOYSA-N 0 0 443.525 3.631 40 70 IHIBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4OC)o3)C2)cc1C ZINC000216650952 557150535 /nfs/dbraw/zinc/15/05/35/557150535.db2.gz NZMANIFWKNNKOD-MRXNPFEDSA-N 0 0 443.525 3.631 40 70 IHIBRN O=C1CS[C@@H](c2cn(Cc3cccc(Br)c3)nn2)N1Cc1ccccc1 ZINC000216682347 557151481 /nfs/dbraw/zinc/15/14/81/557151481.db2.gz 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