smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000013590381 132351307 /nfs/dbraw/zinc/35/13/07/132351307.db2.gz GBAGJKAKLYDYGD-GDNBJRDFSA-N 0 2 434.861 1.827 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000408536783 555765912 /nfs/dbraw/zinc/76/59/12/555765912.db2.gz XZSVQGMECURCAE-LFIBNONCSA-N 0 2 430.442 1.312 40 10 IDCBLN COc1ccccc1N1C(=O)NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000408531014 555728741 /nfs/dbraw/zinc/72/87/41/555728741.db2.gz KBEYZETUXRAYOF-PKNBQFBNSA-N 0 2 442.344 1.595 40 10 IDCBLN Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)nc(C)n1 ZINC000018054177 556682485 /nfs/dbraw/zinc/68/24/85/556682485.db2.gz WUSZIDCGPNGZMK-GHVJWSGMSA-N 0 2 444.477 1.289 40 10 IDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000409219540 557013179 /nfs/dbraw/zinc/01/31/79/557013179.db2.gz NQJLSWNCHVYKCE-NTUHNPAUSA-N 0 2 444.787 1.779 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(N)=O ZINC000409225510 557013687 /nfs/dbraw/zinc/01/36/87/557013687.db2.gz PBFONEDRTVRZOV-RIYZIHGNSA-N 0 2 440.368 1.134 40 10 IDCBLN NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000409222901 557017438 /nfs/dbraw/zinc/01/74/38/557017438.db2.gz FLKDSIIHGDWKDX-NTEUORMPSA-N 0 2 444.241 1.980 40 10 IDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1 ZINC000100137465 557111305 /nfs/dbraw/zinc/11/13/05/557111305.db2.gz CKZASBIIUSLSHV-RBFDBLARSA-N 0 2 448.460 1.568 40 10 IDCBLN COC(=O)COc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000034690220 569259925 /nfs/dbraw/zinc/25/99/25/569259925.db2.gz SUPPPMZACJOKHG-ZSOIEALJSA-N 0 2 427.369 1.617 40 10 IDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000408854591 556871611 /nfs/dbraw/zinc/87/16/11/556871611.db2.gz JARMHCSOIADAJS-JYOAFUTRSA-N 0 2 425.309 1.719 40 10 IDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3OCC(N)=O)C2=O)cc1 ZINC000409217755 557012373 /nfs/dbraw/zinc/01/23/73/557012373.db2.gz BDDDTXIKSNFSRH-OQLLNIDSSA-N 0 2 429.816 1.879 40 10 IDCBLN NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409224616 557013405 /nfs/dbraw/zinc/01/34/05/557013405.db2.gz LISQIGIDOHIQDW-RIYZIHGNSA-N 0 2 444.787 1.779 40 10 IDCBLN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000103920065 557141102 /nfs/dbraw/zinc/14/11/02/557141102.db2.gz XUKTZZFQOZICIW-UYRXBGFRSA-N 0 2 428.470 1.986 40 10 IDCBLN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1 ZINC000103920065 557141104 /nfs/dbraw/zinc/14/11/04/557141104.db2.gz XUKTZZFQOZICIW-UYRXBGFRSA-N 0 2 428.470 1.986 40 10 IDCBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC(N)=O)c1 ZINC000009259553 132311366 /nfs/dbraw/zinc/31/13/66/132311366.db2.gz IBEBSDVFSWWVOV-PXNMLYILSA-N 0 2 429.816 1.879 40 10 IDCBLN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408532786 555744904 /nfs/dbraw/zinc/74/49/04/555744904.db2.gz RAOSVYIZUQTQDU-WJDWOHSUSA-N 0 2 430.442 1.182 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O ZINC000408853120 556870057 /nfs/dbraw/zinc/87/00/57/556870057.db2.gz PYOXFOTZQNYXAM-NYYWCZLTSA-N 0 2 427.325 1.704 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000408535867 555756577 /nfs/dbraw/zinc/75/65/77/555756577.db2.gz UGAFJBDFAGNAOQ-SFQUDFHCSA-N 0 2 444.469 1.344 40 10 IDCBLN O=C1NC(=O)C(=Cc2cc(Br)c(O)c(I)c2)C(=O)N1 ZINC000408738236 556199964 /nfs/dbraw/zinc/19/99/64/556199964.db2.gz SKPMQJGCGWHHEP-UHFFFAOYSA-N 0 2 436.987 1.509 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000408941577 556897004 /nfs/dbraw/zinc/89/70/04/556897004.db2.gz XDQPIZFSPMQPJC-WUXMJOGZSA-N 0 2 428.313 1.884 40 10 IDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)c(OC)c1 ZINC000108076724 569252416 /nfs/dbraw/zinc/25/24/16/569252416.db2.gz ORQXHLICYLFUII-CXUHLZMHSA-N 0 2 448.435 1.810 40 10 IDCBLN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1nn[nH]n1 ZINC000408537226 569584102 /nfs/dbraw/zinc/58/41/02/569584102.db2.gz ZMKVVQDKWVCAHQ-GZTJUZNOSA-N 0 2 433.472 2.246 40 10 IDCBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2[N+](=O)[O-])C1=O ZINC000408526899 555715984 /nfs/dbraw/zinc/71/59/84/555715984.db2.gz CQSLOPGWHQUKGT-CMDGGOBGSA-N 0 2 438.356 1.764 40 10 IDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408967073 556903257 /nfs/dbraw/zinc/90/32/57/556903257.db2.gz SASUIVHKEJHODN-OQLLNIDSSA-N 0 2 444.241 1.980 40 10 IDCBLN NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000409222334 557017366 /nfs/dbraw/zinc/01/73/66/557017366.db2.gz CGVJYOAKDBSSLW-DHDCSXOGSA-N 0 2 444.241 1.980 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O ZINC000409223218 557017692 /nfs/dbraw/zinc/01/76/92/557017692.db2.gz FYNNZWKAEVMXJH-VGOFMYFVSA-N 0 2 440.368 1.134 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408534779 555754621 /nfs/dbraw/zinc/75/46/21/555754621.db2.gz RDXMZRRSOSLHAO-RLGUWMIQSA-N 0 2 440.412 1.783 40 10 IDCBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(N)=O ZINC000409217282 557012080 /nfs/dbraw/zinc/01/20/80/557012080.db2.gz AZNXYBLSLVVUIK-OQLLNIDSSA-N 0 2 425.397 1.321 40 10 IDCBLN NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000409225630 557013735 /nfs/dbraw/zinc/01/37/35/557013735.db2.gz QHPQFUSWCFBGDZ-NTEUORMPSA-N 0 2 444.241 1.980 40 10 IDCBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N(C)C)C2=O)cc1 ZINC000408529228 555723028 /nfs/dbraw/zinc/72/30/28/555723028.db2.gz HGOULZUJNOIAKU-RAXLEYEMSA-N 0 2 436.428 1.922 40 10 IDCBLN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408534896 555755510 /nfs/dbraw/zinc/75/55/10/555755510.db2.gz RPTAZYAUINBLGF-SDNWHVSQSA-N 0 2 430.442 1.182 40 10 IDCBLN Cc1ccc(N2C(=O)C(=Cc3c(O)[nH]c(=O)[nH]c3=O)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016292715 556598482 /nfs/dbraw/zinc/59/84/82/556598482.db2.gz FXLJMBICSFMANI-WJDWOHSUSA-N 0 2 448.460 1.826 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1O ZINC000409214728 557009392 /nfs/dbraw/zinc/00/93/92/557009392.db2.gz YHPLOBFIUHOKGV-LFYBBSHMSA-N 0 2 428.313 1.884 40 10 IDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 ZINC000409240704 557021531 /nfs/dbraw/zinc/02/15/31/557021531.db2.gz UYQVDNTXBOMWBY-XSFVSMFZSA-N 0 2 449.463 1.899 40 10 IDCBLN COc1cc(/C=C2/SC(=S)N(C=C3C(=O)NC(=O)NC3=O)C2=O)cc(OC)c1OC ZINC000017223298 556673984 /nfs/dbraw/zinc/67/39/84/556673984.db2.gz WUFPTJDKPDTVMJ-WUXMJOGZSA-N 0 2 449.466 1.164 40 10 IDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c(OC)c1 ZINC000408963321 556901729 /nfs/dbraw/zinc/90/17/29/556901729.db2.gz MYHLOMFKXSZFCP-OQLLNIDSSA-N 0 2 425.397 1.234 40 10 IDCBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C1=O ZINC000409234377 557025603 /nfs/dbraw/zinc/02/56/03/557025603.db2.gz ZRCRLLHKXKOHDO-XMHGGMMESA-N 0 2 449.463 1.899 40 10 IDCBLN Cc1nnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)s1 ZINC000104090736 557320111 /nfs/dbraw/zinc/32/01/11/557320111.db2.gz BJKJEBXMYDDGTP-HNENSFHCSA-N 0 2 436.479 1.042 40 10 IDCBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N(C)C)n(C)c(=O)n3C)C1=O ZINC000408526172 555715286 /nfs/dbraw/zinc/71/52/86/555715286.db2.gz ACJVFCTUISJBFW-WYMLVPIESA-N 0 2 448.483 1.830 40 10 IDCBLN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000408527656 555718158 /nfs/dbraw/zinc/71/81/58/555718158.db2.gz DSVJCVHIRMLTIY-LFIBNONCSA-N 0 2 428.470 1.790 40 10 IDCBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N(C)C)C1=O ZINC000408533227 555746293 /nfs/dbraw/zinc/74/62/93/555746293.db2.gz OGVCZWFKPKQSAF-ZHACJKMWSA-N 0 2 436.428 1.922 40 10 IDCBLN Cc1nnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)s1 ZINC000018036828 556682007 /nfs/dbraw/zinc/68/20/07/556682007.db2.gz BJKJEBXMYDDGTP-VHEBQXMUSA-N 0 2 436.479 1.042 40 10 IDCBLN O=C1NC(=O)C(=Cc2cc(Br)cc(I)c2O)C(=O)N1 ZINC000146735424 569255144 /nfs/dbraw/zinc/25/51/44/569255144.db2.gz OIBTVSOQSGXQET-UHFFFAOYSA-N 0 2 436.987 1.509 40 10 IDCBLN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000003067172 569439675 /nfs/dbraw/zinc/43/96/75/569439675.db2.gz OGKGDHPXRWZZRK-UHFFFAOYSA-N 0 2 432.483 1.323 40 10 IDCBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)c(C)c1 ZINC000408532416 555727216 /nfs/dbraw/zinc/72/72/16/555727216.db2.gz MOZOFUXDSXEBOF-MHWRWJLKSA-N 0 2 428.470 1.838 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408534781 555754544 /nfs/dbraw/zinc/75/45/44/555754544.db2.gz RDXMZRRSOSLHAO-ZKTNYTPDSA-N 0 2 440.412 1.783 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409219895 557013327 /nfs/dbraw/zinc/01/33/27/557013327.db2.gz RJEOXIKJEABOBQ-MHWRWJLKSA-N 0 2 439.424 1.624 40 10 IDCBLN NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000409227196 557014701 /nfs/dbraw/zinc/01/47/01/557014701.db2.gz UDEPFQHPMVDNHD-VGOFMYFVSA-N 0 2 444.787 1.779 40 10 IDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1 ZINC000100137472 557111278 /nfs/dbraw/zinc/11/12/78/557111278.db2.gz CKZASBIIUSLSHV-SFKKXYGYSA-N 0 2 448.460 1.568 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409223434 557017668 /nfs/dbraw/zinc/01/76/68/557017668.db2.gz FNAUGKIGZBRCMX-AWNIVKPZSA-N 0 2 445.815 1.585 40 10 IDCBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)N1CCOCC1 ZINC000409252304 557037242 /nfs/dbraw/zinc/03/72/42/557037242.db2.gz XFNYQTBXJITROD-XMHGGMMESA-N 0 2 435.436 1.591 40 10 IDCBLN Cc1cc(NS(=O)(=O)c2ccc(/N=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)nc(C)n1 ZINC000104090740 557320128 /nfs/dbraw/zinc/32/01/28/557320128.db2.gz WUSZIDCGPNGZMK-FCQUAONHSA-N 0 2 444.477 1.289 40 10 IDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)cc1 ZINC000408529259 555723038 /nfs/dbraw/zinc/72/30/38/555723038.db2.gz HHZLTCFDBUALSH-QINSGFPZSA-N 0 2 448.483 1.830 40 10 IDCBLN Cc1cc(S(N)(=O)=O)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408529847 555724171 /nfs/dbraw/zinc/72/41/71/555724171.db2.gz KFNBWZRBIPDVLA-FMIVXFBMSA-N 0 2 434.861 1.875 40 10 IDCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408529784 555724182 /nfs/dbraw/zinc/72/41/82/555724182.db2.gz HXQAFRBMNYWUTI-FOWTUZBSSA-N 0 2 435.440 1.855 40 10 IDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)c(OC)c1 ZINC000409009463 556917360 /nfs/dbraw/zinc/91/73/60/556917360.db2.gz ADHHMKTXXDFXJL-RVDMUPIBSA-N 0 2 427.413 1.800 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(N)=O ZINC000409222094 557017112 /nfs/dbraw/zinc/01/71/12/557017112.db2.gz AWEHORATPXHLRZ-VGOFMYFVSA-N 0 2 429.816 1.879 40 10 IDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000409223522 557017750 /nfs/dbraw/zinc/01/77/50/557017750.db2.gz IGENRVAEZJSBHV-AWNIVKPZSA-N 0 2 444.787 1.779 40 10 IDCBLN COc1cc(/C=C2\SC(=S)N(C=C3C(=O)NC(=O)NC3=O)C2=O)cc(OC)c1OC ZINC000001637319 555707646 /nfs/dbraw/zinc/70/76/46/555707646.db2.gz WUFPTJDKPDTVMJ-SDQBBNPISA-N 0 2 449.466 1.164 40 10 IDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)CCO)cc3)C2=O)c(C)c1 ZINC000408528034 555724690 /nfs/dbraw/zinc/72/46/90/555724690.db2.gz DXSHCMULNOIUJT-SFQUDFHCSA-N 0 2 443.481 1.648 40 10 IDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000408905192 556883814 /nfs/dbraw/zinc/88/38/14/556883814.db2.gz UYLNADYSWNUAMO-OVCLIPMQSA-N 0 2 444.241 1.980 40 10 IDCBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(N)=O ZINC000408963634 556902054 /nfs/dbraw/zinc/90/20/54/556902054.db2.gz CXUWUBPYCJVZGT-OQLLNIDSSA-N 0 2 427.388 1.755 40 10 IDCBLN Cc1cc(=O)[nH]c(Sc2oc(C=C3C(=O)NC(=O)NC3=O)cc2Br)n1 ZINC000409107149 556959103 /nfs/dbraw/zinc/95/91/03/556959103.db2.gz QLVVORZJRKSOFP-UHFFFAOYSA-N 0 2 425.220 1.747 40 10 IDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409213340 557007856 /nfs/dbraw/zinc/00/78/56/557007856.db2.gz SLYFOPNNHACAMQ-NTUHNPAUSA-N 0 2 441.352 1.762 40 10 IDCBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1 ZINC000409221248 557016844 /nfs/dbraw/zinc/01/68/44/557016844.db2.gz NKMUPRIQUIVGTJ-XSFVSMFZSA-N 0 2 449.463 1.899 40 10 IDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409223932 557017910 /nfs/dbraw/zinc/01/79/10/557017910.db2.gz HSIKMKUPMDEJDW-NTUHNPAUSA-N 0 2 429.816 1.879 40 10 IDCBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCC(N)=O ZINC000409224077 557017926 /nfs/dbraw/zinc/01/79/26/557017926.db2.gz KEUNLSSQNSHEPJ-MHWRWJLKSA-N 0 2 439.424 1.624 40 10 IDCBLN