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-])c1ccc2c(c1)C(=O)N(c1ccc(C#C/C=C/c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O ZINC000003142773 552295028 /nfs/dbraw/zinc/29/50/28/552295028.db2.gz USVDOOSSMUTTDX-HNQUOIGGSA-N -2 0 582.524 4.749 50 30 KJEARL N#Cc1ccc(COC(=O)c2cc([N-]S(=O)(=O)c3cccs3)cc([N-]S(=O)(=O)c3cccs3)c2)cc1 ZINC000003297058 552343544 /nfs/dbraw/zinc/34/35/44/552343544.db2.gz LRCKWJRCZZXSTB-UHFFFAOYSA-N -2 0 559.672 4.640 50 30 KJEARL O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(/C=C/C(=O)c3cccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c3)c1)C2=O ZINC000004005923 552425785 /nfs/dbraw/zinc/42/57/85/552425785.db2.gz GXKWBPUERDODCG-KPKJPENVSA-N -2 0 586.512 4.580 50 30 KJEARL CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)s1 ZINC000005345219 552497938 /nfs/dbraw/zinc/49/79/38/552497938.db2.gz PMNOFMQTJZIIRN-AWQFTUOYSA-N -2 0 562.265 4.719 50 30 KJEARL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000008576302 553078255 /nfs/dbraw/zinc/07/82/55/553078255.db2.gz GZEIWTSKVMMAAJ-UHFFFAOYSA-N -2 0 532.600 4.520 50 30 KJEARL O=S(=O)([N-]c1cc([N-]S(=O)(=O)c2ccc(F)cc2F)cc(C(F)(F)F)c1)c1ccc(F)cc1F ZINC000008626480 553103805 /nfs/dbraw/zinc/10/38/05/553103805.db2.gz FFBSQENFPXTDRD-UHFFFAOYSA-N -2 0 528.427 4.863 50 30 KJEARL Cc1cc([N-]S(=O)(=O)c2ccc(NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1 ZINC000008681148 553112309 /nfs/dbraw/zinc/11/23/09/553112309.db2.gz CNDXTSFATZIFGG-UHFFFAOYSA-N -2 0 596.350 4.874 50 30 KJEARL O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000022023352 1066200640 /nfs/dbraw/zinc/20/06/40/1066200640.db2.gz QFFQBMVBOOTHKH-XAYXJRQQSA-N -2 0 512.507 4.636 50 30 KJEARL Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1S(=O)(=O)[O-] ZINC000031939344 553862266 /nfs/dbraw/zinc/86/22/66/553862266.db2.gz KGUBSMWTIFQGFU-SZXQPVLSSA-N -2 0 505.581 4.709 50 30 KJEARL O=C([O-])CN(CC(=O)[O-])[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCS)C(=O)[O-] ZINC000043763900 554299637 /nfs/dbraw/zinc/29/96/37/554299637.db2.gz GIASYAZZSODPPA-QFIPXVFZSA-N -3 0 532.744 4.589 50 30 KJEARL N#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)o2)ccc1Cl ZINC000059630801 554416398 /nfs/dbraw/zinc/41/63/98/554416398.db2.gz ZETYGYXKCIYVBK-JXMROGBWSA-N -2 0 518.869 4.696 50 30 KJEARL Cc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000060188482 554502830 /nfs/dbraw/zinc/50/28/30/554502830.db2.gz JAMQBZWFFQAFBE-BRJLIKDPSA-N -2 0 560.487 4.852 50 30 KJEARL O=C([O-])c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)[O-])cc3)cc(C#Cc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000066055080 554527662 /nfs/dbraw/zinc/52/76/62/554527662.db2.gz NIJMZBWVSRWZFZ-UHFFFAOYSA-N -3 0 510.501 4.981 50 30 KJEARL [O-]C(c1cc(I)cc(C([O-])(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000095707623 553709422 /nfs/dbraw/zinc/70/94/22/553709422.db2.gz KVOQFAYORNCNFD-UHFFFAOYSA-N -2 0 536.050 4.916 50 30 KJEARL O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097948099 553791272 /nfs/dbraw/zinc/79/12/72/553791272.db2.gz QVRJRHUMFTVYEN-UHFFFAOYSA-N -2 0 552.156 4.996 50 30 KJEARL C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000097960580 553872717 /nfs/dbraw/zinc/87/27/17/553872717.db2.gz XSIATILLWCWALB-WSDLNYQXSA-N -2 0 556.527 4.936 50 30 KJEARL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(NC(=O)/C=C/C(=O)[O-])cc3)cc2)cc1 ZINC000097961965 553881943 /nfs/dbraw/zinc/88/19/43/553881943.db2.gz PIZBBENYSVYOIQ-FJNIKXKGSA-N -2 0 564.550 4.637 50 30 KJEARL Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(I)cc(I)c2[O-])c1 ZINC000097969349 553940240 /nfs/dbraw/zinc/94/02/40/553940240.db2.gz VESWMIUTLTXHAF-UFWORHAWSA-N -2 0 562.174 4.713 50 30 KJEARL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1F ZINC000097969600 553942894 /nfs/dbraw/zinc/94/28/94/553942894.db2.gz CSSMSPGOBRNBLO-FBCYGCLPSA-N -2 0 566.137 4.544 50 30 KJEARL N=C(NN=Cc1cc(Br)cc(Br)c1[O-])NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000097973091 553968172 /nfs/dbraw/zinc/96/81/72/553968172.db2.gz DRBLGJQRNJNLDI-OXAZHYLESA-N -2 0 612.902 4.630 50 30 KJEARL C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000098002543 554053317 /nfs/dbraw/zinc/05/33/17/554053317.db2.gz JPRMXDQLEYNVJM-REOHCLBHSA-N -2 0 535.150 4.585 50 30 KJEARL C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000098002544 554053367 /nfs/dbraw/zinc/05/33/67/554053367.db2.gz JPRMXDQLEYNVJM-UWTATZPHSA-N -2 0 535.150 4.585 50 30 KJEARL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(C(=O)[O-])cc4)c3=O)n2)cc1 ZINC000100005853 554177983 /nfs/dbraw/zinc/17/79/83/554177983.db2.gz GIGJTEVWYOGHHR-FAJYDZGRSA-N -2 0 542.533 4.644 50 30 KJEARL CCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43 ZINC000100087042 554209583 /nfs/dbraw/zinc/20/95/83/554209583.db2.gz OWCBHUCUQCCZTM-UHFFFAOYSA-N -3 0 584.646 4.590 50 30 KJEARL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc(C(=O)[O-])c4)c3=O)n2)cc1 ZINC000101409286 554763133 /nfs/dbraw/zinc/76/31/33/554763133.db2.gz QVQYZFJUOGWCDO-FAJYDZGRSA-N -2 0 542.533 4.644 50 30 KJEARL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccccc4C(=O)[O-])c3=O)n2)cc1 ZINC000101460531 554778306 /nfs/dbraw/zinc/77/83/06/554778306.db2.gz WZTQTMDTZKIXAA-FAJYDZGRSA-N -2 0 542.533 4.644 50 30 KJEARL O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)[N-]Cc1ccccc1)C(F)(F)F ZINC000102055339 554872667 /nfs/dbraw/zinc/87/26/67/554872667.db2.gz XSYVXKJPMAPELN-GOSISDBHSA-N -2 0 534.350 4.727 50 30 KJEARL O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)[N-]Cc1ccccc1)C(F)(F)F ZINC000102055344 554872608 /nfs/dbraw/zinc/87/26/08/554872608.db2.gz XSYVXKJPMAPELN-SFHVURJKSA-N -2 0 534.350 4.727 50 30 KJEARL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C\C(=O)c3ccc(NC(=O)/C=C\C(=O)[O-])cc3)cc2)cc1 ZINC000102577786 554971788 /nfs/dbraw/zinc/97/17/88/554971788.db2.gz PIZBBENYSVYOIQ-WVJUGAMDSA-N -2 0 564.550 4.637 50 30 KJEARL O=C([O-])c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000106526292 1066403832 /nfs/dbraw/zinc/40/38/32/1066403832.db2.gz BIFFPACVUNERSJ-XAYXJRQQSA-N -2 0 512.507 4.636 50 30 KJEARL O=C([O-])c1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000108278884 1066406882 /nfs/dbraw/zinc/40/68/82/1066406882.db2.gz JLNJWRODOUTWEQ-XAYXJRQQSA-N -2 0 512.507 4.636 50 30 KJEARL CC(=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108806066 571426619 /nfs/dbraw/zinc/42/66/19/571426619.db2.gz BUPGAQRVFVNKEG-AMVVHIIESA-N -2 0 573.582 4.834 50 30 KJEARL C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21 ZINC000215866605 571586310 /nfs/dbraw/zinc/58/63/10/571586310.db2.gz DKRNQQAUDARDNM-UHFFFAOYSA-O -2 0 788.987 4.938 50 30 KJEARL CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000253470619 572289465 /nfs/dbraw/zinc/28/94/65/572289465.db2.gz QIZFEVOFXUTVCR-JOCHJYFZSA-N -2 0 634.302 4.819 50 30 KJEARL CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000253470620 572289469 /nfs/dbraw/zinc/28/94/69/572289469.db2.gz QIZFEVOFXUTVCR-QFIPXVFZSA-N -2 0 634.302 4.819 50 30 KJEARL CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000253470632 572289496 /nfs/dbraw/zinc/28/94/96/572289496.db2.gz SFPRMMGNYNFZOG-JOCHJYFZSA-N -2 0 589.851 4.710 50 30 KJEARL CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000253470633 572289530 /nfs/dbraw/zinc/28/95/30/572289530.db2.gz SFPRMMGNYNFZOG-QFIPXVFZSA-N -2 0 589.851 4.710 50 30 KJEARL COc1ccc(C(C)=NN=C(C)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1CSCC(=O)[O-] ZINC000254302610 1066489970 /nfs/dbraw/zinc/48/99/70/1066489970.db2.gz CEHKUFQSHYHJDR-UHFFFAOYSA-N -2 0 504.630 4.573 50 30 KJEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000254310055 1067142607 /nfs/dbraw/zinc/14/26/07/1067142607.db2.gz JYVHRNHNFNRYGA-UHFFFAOYSA-N -2 0 508.434 4.559 50 30 KJEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000254310525 1067142658 /nfs/dbraw/zinc/14/26/58/1067142658.db2.gz XATPVFDRNCQOGB-UHFFFAOYSA-N -2 0 572.449 4.743 50 30 KJEARL COC(=O)c1ccc(COc2ccc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000254406212 1067144706 /nfs/dbraw/zinc/14/47/06/1067144706.db2.gz FTZPNXAMODBDPA-UHFFFAOYSA-N -2 0 604.597 4.905 50 30 KJEARL COc1ccc(NS(=O)(=O)c2ccc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000254616956 1067150075 /nfs/dbraw/zinc/15/00/75/1067150075.db2.gz IBOFELSGXBIDJV-UHFFFAOYSA-N -2 0 639.668 4.739 50 30 KJEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000254667930 1067150501 /nfs/dbraw/zinc/15/05/01/1067150501.db2.gz JKLKRVOUWPXPSE-UHFFFAOYSA-N -2 0 508.434 4.559 50 30 KJEARL COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1OCCC(C)C ZINC000254703965 1067151280 /nfs/dbraw/zinc/15/12/80/1067151280.db2.gz ZPIUXHZZDVBAKF-UHFFFAOYSA-N -2 0 556.597 4.973 50 30 KJEARL CCc1cccc2c(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])c[nH]c21 ZINC000254756657 1067153682 /nfs/dbraw/zinc/15/36/82/1067153682.db2.gz YZXGQGMXOPHMIY-UHFFFAOYSA-N -2 0 507.528 4.584 50 30 KJEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000254895558 1067156478 /nfs/dbraw/zinc/15/64/78/1067156478.db2.gz RBPVMSDRIQRSOG-UHFFFAOYSA-N -2 0 508.434 4.559 50 30 KJEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 ZINC000254924615 1066197121 /nfs/dbraw/zinc/19/71/21/1066197121.db2.gz SAIYSEVTULRZDQ-UHFFFAOYSA-N -2 0 572.449 4.743 50 30 KJEARL CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2c1O ZINC000263629527 1066471516 /nfs/dbraw/zinc/47/15/16/1066471516.db2.gz SADPVNASTWVQCW-UHFFFAOYSA-N -2 0 520.523 4.789 50 30 KJEARL Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000886005254 1066513639 /nfs/dbraw/zinc/51/36/39/1066513639.db2.gz DPOWQSGWMZABTR-UHFFFAOYSA-N -2 0 554.972 4.687 50 30 KJEARL