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([O-])c1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)c3cccc4c3c2NC4=O)cc1 ZINC000001926361 551734767 /nfs/dbraw/zinc/73/47/67/551734767.db2.gz FDYPOXWMGAUKOF-UHFFFAOYSA-N -4 3 567.557 3.404 40 0 KGABHL O=C(COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002106564 551764378 /nfs/dbraw/zinc/76/43/78/551764378.db2.gz UGSACCBMCOUBIJ-FQEVSTJZSA-N -2 3 517.490 3.128 40 0 KGABHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1 ZINC000003145922 552297189 /nfs/dbraw/zinc/29/71/89/552297189.db2.gz SMGVPGVTZIVCHL-UHFFFAOYSA-N -2 3 502.574 3.205 40 0 KGABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)ccc1OC ZINC000013677052 553482904 /nfs/dbraw/zinc/48/29/04/553482904.db2.gz ABMOHPQXLSLESR-UHFFFAOYSA-N -2 3 509.993 3.310 40 0 KGABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)ccc1OC ZINC000013677429 553483079 /nfs/dbraw/zinc/48/30/79/553483079.db2.gz GVFBNDPAGLKKKA-UHFFFAOYSA-N -2 3 503.602 3.273 40 0 KGABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1OC ZINC000013678160 553483303 /nfs/dbraw/zinc/48/33/03/553483303.db2.gz CCFFVOWWASMNNC-UHFFFAOYSA-N -2 3 509.993 3.310 40 0 KGABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)ccc1OC ZINC000013678328 553483416 /nfs/dbraw/zinc/48/34/16/553483416.db2.gz NSYJHVRKRCGYEB-UHFFFAOYSA-N -2 3 503.602 3.273 40 0 KGABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)ccc1OC ZINC000013679111 553483705 /nfs/dbraw/zinc/48/37/05/553483705.db2.gz JBJJLYYFESTYNI-UHFFFAOYSA-N -2 3 503.602 3.273 40 0 KGABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)ccc1OC ZINC000013679561 553483877 /nfs/dbraw/zinc/48/38/77/553483877.db2.gz JWZYKCGNVSVTTM-UHFFFAOYSA-N -2 3 519.601 3.055 40 0 KGABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)ccc1OC ZINC000013679894 553484042 /nfs/dbraw/zinc/48/40/42/553484042.db2.gz LQCRMIVAGOFNPM-UHFFFAOYSA-N -2 3 503.602 3.355 40 0 KGABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)ccc1OC ZINC000013682343 553484779 /nfs/dbraw/zinc/48/47/79/553484779.db2.gz PREUTSVFNHRQIK-UHFFFAOYSA-N -2 3 503.602 3.355 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607799 553568969 /nfs/dbraw/zinc/56/89/69/553568969.db2.gz JCRCNAFAHUTEED-NDDXJGTKSA-N -2 3 519.565 3.370 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607803 553569128 /nfs/dbraw/zinc/56/91/28/553569128.db2.gz JCRCNAFAHUTEED-CWHUZLPRSA-N -2 3 519.565 3.370 40 0 KGABHL CCCC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F ZINC000016636964 553570420 /nfs/dbraw/zinc/57/04/20/553570420.db2.gz QTMNUZQFEQGWIG-FQEVSTJZSA-N -2 3 517.530 3.044 40 0 KGABHL CCCC(=O)N[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F ZINC000016636966 553570389 /nfs/dbraw/zinc/57/03/89/553570389.db2.gz QTMNUZQFEQGWIG-HXUWFJFHSA-N -2 3 517.530 3.044 40 0 KGABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1 ZINC000020453076 553651851 /nfs/dbraw/zinc/65/18/51/553651851.db2.gz JHNJPXKOGLRULL-UHFFFAOYSA-N -2 3 520.585 3.233 40 0 KGABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)cc1 ZINC000020454072 553652250 /nfs/dbraw/zinc/65/22/50/553652250.db2.gz AGIKCRYXBRSTTQ-UHFFFAOYSA-N -2 3 520.585 3.233 40 0 KGABHL CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000021992217 553722689 /nfs/dbraw/zinc/72/26/89/553722689.db2.gz QWVQEWHMKWHNNV-QHAWAJNXSA-N -2 3 527.584 3.240 40 0 KGABHL CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000021992220 553722660 /nfs/dbraw/zinc/72/26/60/553722660.db2.gz QWVQEWHMKWHNNV-PCCBWWKXSA-N -2 3 527.584 3.240 40 0 KGABHL CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000021992223 553722625 /nfs/dbraw/zinc/72/26/25/553722625.db2.gz QWVQEWHMKWHNNV-HKBOAZHASA-N -2 3 527.584 3.240 40 0 KGABHL CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000021992226 553722639 /nfs/dbraw/zinc/72/26/39/553722639.db2.gz QWVQEWHMKWHNNV-ACRUOGEOSA-N -2 3 527.584 3.240 40 0 KGABHL Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCN(CC(=O)[O-])CC3)nc(C)n2)s1 ZINC000022055422 553724779 /nfs/dbraw/zinc/72/47/79/553724779.db2.gz VMCDXJFWSYUNPO-UHFFFAOYSA-N -2 3 502.000 3.406 40 0 in-vitro KGABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)c(Cl)c3)cc2)n1 ZINC000022533607 553745837 /nfs/dbraw/zinc/74/58/37/553745837.db2.gz TUEHQIRSHUBDII-UHFFFAOYSA-N -2 3 509.997 3.171 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1N1CCCC1=O ZINC000030867405 553859780 /nfs/dbraw/zinc/85/97/80/553859780.db2.gz YLUWLDKTEAWTTF-UHFFFAOYSA-N -2 3 501.586 3.424 40 0 KGABHL CC(C)[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000031164517 291778991 /nfs/dbraw/zinc/77/89/91/291778991.db2.gz JJWKFIISZGZPHY-BHFLSDLGSA-N -2 3 501.620 3.335 40 0 biogenic,in-vitro KGABHL CC(C)[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000031164521 291778986 /nfs/dbraw/zinc/77/89/86/291778986.db2.gz JJWKFIISZGZPHY-VJKHVDRLSA-N -2 3 501.620 3.335 40 0 biogenic,in-vitro KGABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)n1 ZINC000038753665 554275699 /nfs/dbraw/zinc/27/56/99/554275699.db2.gz ANKNQSJRAQBXEH-UHFFFAOYSA-N -2 3 509.997 3.171 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1Br ZINC000038753855 554275999 /nfs/dbraw/zinc/27/59/99/554275999.db2.gz UVGATLQBTZKGKO-UHFFFAOYSA-N -2 3 513.395 3.158 40 0 KGABHL COC(=O)c1cc(NC(=O)c2cc(SNC3=C([O-])CCC3=O)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000059662774 554420686 /nfs/dbraw/zinc/42/06/86/554420686.db2.gz UHLQOOXOHJBLSN-UHFFFAOYSA-N -2 3 522.535 3.268 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1I ZINC000059924455 554475593 /nfs/dbraw/zinc/47/55/93/554475593.db2.gz GRUBFJUEWQSIHV-UHFFFAOYSA-N -2 3 574.422 3.308 40 0 KGABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)c1 ZINC000060028328 554492311 /nfs/dbraw/zinc/49/23/11/554492311.db2.gz JFDXGMMUDPTPRS-UHFFFAOYSA-N -2 3 561.638 3.441 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)c(OC)c1 ZINC000060028904 554496914 /nfs/dbraw/zinc/49/69/14/554496914.db2.gz GJSJGUHYIYCPBG-UHFFFAOYSA-N -2 3 561.638 3.441 40 0 KGABHL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100036981 554191170 /nfs/dbraw/zinc/19/11/70/554191170.db2.gz RSACXXGOTLKZHK-BGYRXZFFSA-N -4 3 612.483 3.479 40 0 KGABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)c1 ZINC000100094701 554215122 /nfs/dbraw/zinc/21/51/22/554215122.db2.gz XJBGOJINDKCXHC-UHFFFAOYSA-N -2 3 563.654 3.452 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)cc1 ZINC000100094774 554215481 /nfs/dbraw/zinc/21/54/81/554215481.db2.gz GDZDHMNXUXDNMY-UHFFFAOYSA-N -2 3 533.628 3.444 40 0 KGABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)ccc1OC ZINC000100096501 554217882 /nfs/dbraw/zinc/21/78/82/554217882.db2.gz UXHZUVOSDILTAU-UHFFFAOYSA-N -2 3 533.628 3.364 40 0 KGABHL CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2)OC1(C)C ZINC000100504592 554407601 /nfs/dbraw/zinc/40/76/01/554407601.db2.gz SRAAUSFKQABSHS-WWQFTLRMSA-N -2 3 598.605 3.319 40 0 KGABHL O=C([O-])c1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc([O-])c(C(=O)CO)c4)C5=O)cc3C2=O)ccc1O ZINC000100531212 554410844 /nfs/dbraw/zinc/41/08/44/554410844.db2.gz XQRWFPJIWHSTKM-UHFFFAOYSA-N -2 3 578.489 3.239 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(F)c(F)c3)ccc2N2CCOCC2)cc1 ZINC000100890001 554511588 /nfs/dbraw/zinc/51/15/88/554511588.db2.gz WJXIKXPICXAIDY-UHFFFAOYSA-N -2 3 539.582 3.412 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998701 554551768 /nfs/dbraw/zinc/55/17/68/554551768.db2.gz JCRCNAFAHUTEED-IRYADYCUSA-N -2 3 519.565 3.370 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998704 554551785 /nfs/dbraw/zinc/55/17/85/554551785.db2.gz JCRCNAFAHUTEED-CTVOUCONSA-N -2 3 519.565 3.370 40 0 KGABHL CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000116768655 571443336 /nfs/dbraw/zinc/44/33/36/571443336.db2.gz VIMWCJCTUPAQBQ-TXGFFYAOSA-N -2 3 611.624 3.001 40 0 in-vitro KGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)cc1 ZINC000215901065 571586922 /nfs/dbraw/zinc/58/69/22/571586922.db2.gz RDRXPUJXIGHVQO-UHFFFAOYSA-N -2 3 531.612 3.432 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(OC)c1 ZINC000215938507 571588693 /nfs/dbraw/zinc/58/86/93/571588693.db2.gz CRZABJGESNASMN-UHFFFAOYSA-N -2 3 531.612 3.432 40 0 KGABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1 ZINC000215942988 571588862 /nfs/dbraw/zinc/58/88/62/571588862.db2.gz XGRCFJYGDTXVFP-UHFFFAOYSA-N -2 3 531.612 3.432 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1I ZINC000215944726 571588842 /nfs/dbraw/zinc/58/88/42/571588842.db2.gz PKOQRQSXAKGJDN-UHFFFAOYSA-N -2 3 545.380 3.296 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1Br ZINC000215993651 571591061 /nfs/dbraw/zinc/59/10/61/571591061.db2.gz JWDJRMCOAXLBKK-UHFFFAOYSA-N -2 3 527.422 3.466 40 0 KGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCCCC1 ZINC000216295060 571594151 /nfs/dbraw/zinc/59/41/51/571594151.db2.gz BYLZMHRCOLZJEB-UHFFFAOYSA-N -2 3 530.628 3.318 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1 ZINC000216312614 571594604 /nfs/dbraw/zinc/59/46/04/571594604.db2.gz YJZZFVBHCRPFEE-UHFFFAOYSA-N -2 3 501.586 3.424 40 0 KGABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225080693 571645196 /nfs/dbraw/zinc/64/51/96/571645196.db2.gz CVGPYURNVQCRAW-UHFFFAOYSA-N -2 3 529.596 3.259 40 0 KGABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000225081089 571645324 /nfs/dbraw/zinc/64/53/24/571645324.db2.gz YXELVNYWOIRGAR-UHFFFAOYSA-N -2 3 503.533 3.081 40 0 KGABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 ZINC000225081281 571645292 /nfs/dbraw/zinc/64/52/92/571645292.db2.gz XEXVMMBSHFLOEB-UHFFFAOYSA-N -2 3 529.596 3.340 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000248021879 572252386 /nfs/dbraw/zinc/25/23/86/572252386.db2.gz JCRCNAFAHUTEED-UAABGXCFSA-N -2 3 519.565 3.370 40 0 KGABHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(N)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000248021883 572252641 /nfs/dbraw/zinc/25/26/41/572252641.db2.gz JCRCNAFAHUTEED-UQARTHHBSA-N -2 3 519.565 3.370 40 0 KGABHL CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000256006624 572305044 /nfs/dbraw/zinc/30/50/44/572305044.db2.gz VIMWCJCTUPAQBQ-CTDWIVFPSA-N -2 3 611.624 3.001 40 0 in-vitro KGABHL CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000256006625 572305042 /nfs/dbraw/zinc/30/50/42/572305042.db2.gz VIMWCJCTUPAQBQ-ONJQCEQUSA-N -2 3 611.624 3.001 40 0 in-vitro KGABHL CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000256006626 572305050 /nfs/dbraw/zinc/30/50/50/572305050.db2.gz VIMWCJCTUPAQBQ-RRYSNUMESA-N -2 3 611.624 3.001 40 0 in-vitro KGABHL C=CC1=C(C)C2=C[C@@H]3[NH2+][C@@H](C(CC(=O)[O-])=c4[nH]c(c(C)c4C(=O)[O-])=CC4=NC(=CC1=N2)C(C)=C4CC)[C@@H](CCC(=O)[O-])[C@H]3C ZINC000334163687 572154744 /nfs/dbraw/zinc/15/47/44/572154744.db2.gz CHUANRDNCWTSMD-LUQUUJCTSA-N -2 3 598.700 3.343 40 0 KGABHL C=CC1=C(C)C2=C[C@@H]3[NH2+][C@@H](C(CC(=O)[O-])=c4[nH]c(c(C)c4C(=O)[O-])=CC4=NC(=CC1=N2)C(C)=C4CC)[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000334163688 572154998 /nfs/dbraw/zinc/15/49/98/572154998.db2.gz CHUANRDNCWTSMD-SPTXCKASSA-N -2 3 598.700 3.343 40 0 KGABHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)c(OC)c1 ZINC000408549067 572231077 /nfs/dbraw/zinc/23/10/77/572231077.db2.gz WKINEYNGVSVDMR-UHFFFAOYSA-N -2 3 505.574 3.128 40 0 KGABHL 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CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408830708 1059740155 /nfs/dbraw/zinc/74/01/55/1059740155.db2.gz GHFUGEYCZGHFMA-QNIXBDOOSA-N -2 3 632.764 3.218 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408830715 1059740087 /nfs/dbraw/zinc/74/00/87/1059740087.db2.gz GHFUGEYCZGHFMA-ZTRRBLLISA-N -2 3 632.764 3.218 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408831185 1059739460 /nfs/dbraw/zinc/73/94/60/1059739460.db2.gz QDDKCHBDXBHRGO-GAJMHNHASA-N -2 3 639.155 3.255 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408831190 1059025017 /nfs/dbraw/zinc/02/50/17/1059025017.db2.gz QDDKCHBDXBHRGO-JAJRTGFJSA-N -2 3 639.155 3.255 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408831194 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CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409035010 1059052505 /nfs/dbraw/zinc/05/25/05/1059052505.db2.gz RQCOSONGIVCESI-BVDUUDIHSA-N -2 3 662.790 3.227 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409035015 1059052647 /nfs/dbraw/zinc/05/26/47/1059052647.db2.gz RQCOSONGIVCESI-GTRWWWKNSA-N -2 3 662.790 3.227 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409035019 1059829745 /nfs/dbraw/zinc/82/97/45/1059829745.db2.gz RQCOSONGIVCESI-WPZXWKBASA-N -2 3 662.790 3.227 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409040873 1059053950 /nfs/dbraw/zinc/05/39/50/1059053950.db2.gz YYCLTGUCUUGVJC-IAQXYPRLSA-N -2 3 669.181 3.263 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409040878 1059844619 /nfs/dbraw/zinc/84/46/19/1059844619.db2.gz YYCLTGUCUUGVJC-KCNAVOCSSA-N -2 3 669.181 3.263 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409040881 1059844703 /nfs/dbraw/zinc/84/47/03/1059844703.db2.gz YYCLTGUCUUGVJC-LNEOCIKXSA-N -2 3 669.181 3.263 40 0 KGABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409040884 1059844861 /nfs/dbraw/zinc/84/48/61/1059844861.db2.gz YYCLTGUCUUGVJC-PEIDGHJYSA-N -2 3 669.181 3.263 40 0 KGABHL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)c(Br)c(Br)c1[O-] ZINC000409067872 1059859081 /nfs/dbraw/zinc/85/90/81/1059859081.db2.gz QKTAHRSOCOVJSL-UHFFFAOYSA-N -3 3 650.371 3.441 40 0 KGABHL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)c(Br)c(Br)c1[O-] ZINC000409073260 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