smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 ZINC000225490648 569999500 /nfs/dbraw/zinc/99/95/00/569999500.db2.gz PNYDNVKZFHIIFY-UHFFFAOYSA-N 0 2 454.526 2.067 40 0 JEABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccs3)cc2)nn1 ZINC000003094460 194225173 /nfs/dbraw/zinc/22/51/73/194225173.db2.gz RPFAFNKOEWRSJS-UHFFFAOYSA-N 0 2 463.566 2.403 40 0 JEABLN CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 ZINC000044900079 525186732 /nfs/dbraw/zinc/18/67/32/525186732.db2.gz CJMUHVHUBVBZBK-KRWDZBQOSA-N 0 2 494.576 2.110 40 0 JEABLN CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 ZINC000044900078 525187071 /nfs/dbraw/zinc/18/70/71/525187071.db2.gz CJMUHVHUBVBZBK-QGZVFWFLSA-N 0 2 494.576 2.110 40 0 JEABLN O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]Cc1ccco1 ZINC000016778898 556159210 /nfs/dbraw/zinc/15/92/10/556159210.db2.gz BRBJVMWIGODCHR-OAHLLOKOSA-N 0 2 450.498 2.109 40 0 JEABLN CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1 ZINC000222641885 569887625 /nfs/dbraw/zinc/88/76/25/569887625.db2.gz RVBLHBQWZKGECZ-UHFFFAOYSA-N 0 2 452.518 2.060 40 0 JEABLN O=C([O-])[C@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)[NH2+]1 ZINC000408737757 570030885 /nfs/dbraw/zinc/03/08/85/570030885.db2.gz OLDKVRAQAFICGP-APPZFPTMSA-N 0 2 477.061 2.390 40 0 JEABLN O=S(=O)(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000008636241 527228105 /nfs/dbraw/zinc/22/81/05/527228105.db2.gz UEBHZQYZAQMYCV-WPFOTENUSA-N 0 2 454.640 2.498 40 0 biogenic,in-vitro JEABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC ZINC000026111873 556243514 /nfs/dbraw/zinc/24/35/14/556243514.db2.gz VFSSODSNSJCNBG-UHFFFAOYSA-N 0 2 482.565 2.113 40 0 JEABLN O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000216329142 569878363 /nfs/dbraw/zinc/87/83/63/569878363.db2.gz IJMUEHQXLVQTKS-UHFFFAOYSA-N 0 2 473.536 2.205 40 0 JEABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCOCC1 ZINC000222896345 569893809 /nfs/dbraw/zinc/89/38/09/569893809.db2.gz AOCUEOCKBHYXCR-UHFFFAOYSA-N 0 2 458.587 2.320 40 0 JEABLN COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000036644278 569779595 /nfs/dbraw/zinc/77/95/95/569779595.db2.gz XAJFKQLJZKAPML-ZDPZECHZSA-N 0 2 498.623 2.150 40 0 JEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1 ZINC000224099340 569933131 /nfs/dbraw/zinc/93/31/31/569933131.db2.gz ZAMQEDJDERMLTH-UHFFFAOYSA-N 0 2 486.582 2.016 40 0 JEABLN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000223910254 569926967 /nfs/dbraw/zinc/92/69/67/569926967.db2.gz CHMDNRBCSCUJKR-UHFFFAOYSA-N 0 2 476.960 2.179 40 0 JEABLN CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000257212636 570111944 /nfs/dbraw/zinc/11/19/44/570111944.db2.gz CEHPVAJYWMSRIR-UHFFFAOYSA-N 0 2 450.495 2.197 40 0 JEABLN Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1 ZINC000257311785 570141972 /nfs/dbraw/zinc/14/19/72/570141972.db2.gz UKZOWFZLPCMBBJ-RUZDIDTESA-N 0 2 453.587 2.363 40 0 JEABLN CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 ZINC000000922776 553857013 /nfs/dbraw/zinc/85/70/13/553857013.db2.gz CFLAPVXFEFEQGK-QGZVFWFLSA-N 0 2 467.613 2.283 40 0 JEABLN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000000922903 553857080 /nfs/dbraw/zinc/85/70/80/553857080.db2.gz NOEYLZDSLLGGHV-UHFFFAOYSA-N 0 2 477.530 2.467 40 0 JEABLN O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]Cc1ccco1 ZINC000016778900 556159135 /nfs/dbraw/zinc/15/91/35/556159135.db2.gz BRBJVMWIGODCHR-HNNXBMFYSA-N 0 2 450.498 2.109 40 0 JEABLN CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1 ZINC000223432684 569911216 /nfs/dbraw/zinc/91/12/16/569911216.db2.gz USHCJBOVRNGVGM-UHFFFAOYSA-N 0 2 466.545 2.450 40 0 JEABLN COc1cc(OC)c(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1Cl ZINC000223809120 569924014 /nfs/dbraw/zinc/92/40/14/569924014.db2.gz KIYVBJNCCRNZSP-LBPRGKRZSA-N 0 2 463.965 2.331 40 0 JEABLN Cc1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C ZINC000225800868 570022338 /nfs/dbraw/zinc/02/23/38/570022338.db2.gz GLXYMCDNLDRCME-UHFFFAOYSA-N 0 2 470.536 2.389 40 0 JEABLN CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1 ZINC000225814550 570023151 /nfs/dbraw/zinc/02/31/51/570023151.db2.gz ULMBBXRRLBMLPK-UHFFFAOYSA-N 0 2 458.587 2.322 40 0 JEABLN CNC(=O)c1cccc([C@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CC[N@H+]2C)c1 ZINC000257318341 570143924 /nfs/dbraw/zinc/14/39/24/570143924.db2.gz VNMREVWWGKYFJI-JOCHJYFZSA-N 0 2 464.614 2.257 40 0 JEABLN CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000257329081 570147258 /nfs/dbraw/zinc/14/72/58/570147258.db2.gz XIIDNJMIKHKTPF-DEOSSOPVSA-N 0 2 450.495 2.197 40 0 JEABLN NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001595677 194129033 /nfs/dbraw/zinc/12/90/33/194129033.db2.gz LRGWVGLHVAPOHM-UHFFFAOYSA-N 0 2 469.595 2.400 40 0 JEABLN Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000001650342 194130656 /nfs/dbraw/zinc/13/06/56/194130656.db2.gz BHEUWDZRNPUSFW-UHFFFAOYSA-N 0 2 470.536 2.404 40 0 JEABLN Cn1ncc(Cl)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002751902 554326887 /nfs/dbraw/zinc/32/68/87/554326887.db2.gz XKALKHBNVPVATP-UHFFFAOYSA-N 0 2 456.962 2.458 40 0 JEABLN O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000020530063 555795991 /nfs/dbraw/zinc/79/59/91/555795991.db2.gz GJWFBTDTSVXTAC-UHFFFAOYSA-N 0 2 466.928 2.343 40 0 JEABLN Cc1c(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c(=O)n(-c2ccccc2)n1C ZINC000223385228 569909454 /nfs/dbraw/zinc/90/94/54/569909454.db2.gz JDPKPIBYNCNPGX-UHFFFAOYSA-N 0 2 450.546 2.121 40 0 JEABLN CCOc1ccc2nc(NC(=O)C[N@@H+]3C[C@@H](O)[C@H](Oc4cccc(C(=O)[O-])c4)C3)sc2c1 ZINC000257258611 570125776 /nfs/dbraw/zinc/12/57/76/570125776.db2.gz KUTDVJUANVMTTD-QZTJIDSGSA-N 0 2 457.508 2.456 40 0 JEABLN CCOc1ccc2nc(NC(=O)C[N@H+]3C[C@@H](O)[C@H](Oc4cccc(C(=O)[O-])c4)C3)sc2c1 ZINC000257258611 570125777 /nfs/dbraw/zinc/12/57/77/570125777.db2.gz KUTDVJUANVMTTD-QZTJIDSGSA-N 0 2 457.508 2.456 40 0 JEABLN CCOc1ccc2nc(NC(=O)C[N@@H+]3C[C@@H](O)[C@H](Oc4ccc(C(=O)[O-])cc4)C3)sc2c1 ZINC000257313317 570142553 /nfs/dbraw/zinc/14/25/53/570142553.db2.gz URUVEZUYEUENRB-QZTJIDSGSA-N 0 2 457.508 2.456 40 0 JEABLN CCOc1ccc2nc(NC(=O)C[N@H+]3C[C@@H](O)[C@H](Oc4ccc(C(=O)[O-])cc4)C3)sc2c1 ZINC000257313317 570142554 /nfs/dbraw/zinc/14/25/54/570142554.db2.gz URUVEZUYEUENRB-QZTJIDSGSA-N 0 2 457.508 2.456 40 0 JEABLN CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)[nH+]cn1 ZINC000257317807 570143790 /nfs/dbraw/zinc/14/37/90/570143790.db2.gz VLGFZHHGJXTHPC-RUZDIDTESA-N 0 2 468.602 2.096 40 0 JEABLN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1 ZINC000044883774 525699730 /nfs/dbraw/zinc/69/97/30/525699730.db2.gz ISTJFQOOQWDOPD-UHFFFAOYSA-N 0 2 462.509 2.158 40 0 JEABLN CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 ZINC000000922778 553857049 /nfs/dbraw/zinc/85/70/49/553857049.db2.gz CFLAPVXFEFEQGK-KRWDZBQOSA-N 0 2 467.613 2.283 40 0 JEABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OC ZINC000020039416 555612809 /nfs/dbraw/zinc/61/28/09/555612809.db2.gz SZVWGHLNDGSVBK-UHFFFAOYSA-N 0 2 476.536 2.051 40 0 JEABLN O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000225081782 569973714 /nfs/dbraw/zinc/97/37/14/569973714.db2.gz WGUVQZNTHVYBRQ-UHFFFAOYSA-N 0 2 492.560 2.398 40 0 JEABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCOCC1 ZINC000225132561 569977107 /nfs/dbraw/zinc/97/71/07/569977107.db2.gz JSJSNJBSFDAVTJ-UHFFFAOYSA-N 0 2 460.537 2.487 40 0 JEABLN CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1[nH]ncc1S(C)(=O)=O)C(=O)CO2 ZINC000257218339 570113595 /nfs/dbraw/zinc/11/35/95/570113595.db2.gz DCTWIOLWNVYOQJ-OAHLLOKOSA-N 0 2 460.556 2.200 40 0 JEABLN COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1 ZINC000223136070 569900700 /nfs/dbraw/zinc/90/07/00/569900700.db2.gz NRHFXAWPHWJUKI-UHFFFAOYSA-N 0 2 452.518 2.060 40 0 JEABLN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000224848762 569960320 /nfs/dbraw/zinc/96/03/20/569960320.db2.gz RZYJHWJDYAIGHP-UHFFFAOYSA-N 0 2 496.607 2.404 40 0 JEABLN O=C([O-])[C@@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)[NH2+]1 ZINC000408737760 570030871 /nfs/dbraw/zinc/03/08/71/570030871.db2.gz OLDKVRAQAFICGP-CBAPKCEASA-N 0 2 477.061 2.390 40 0 JEABLN CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000257329082 570147253 /nfs/dbraw/zinc/14/72/53/570147253.db2.gz XIIDNJMIKHKTPF-XMMPIXPASA-N 0 2 450.495 2.197 40 0 JEABLN CCC(C)(C)NC(=O)C1N(CC(C)C)C(=O)C2C(C(=O)NCc3cccs3)C3C=CC12O3 ZINC000001346730 553955677 /nfs/dbraw/zinc/95/56/77/553955677.db2.gz QGHNBYUNDJJKEH-WLNKUXMVSA-N 0 2 459.612 2.476 40 0 JEABLN COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 ZINC000024258166 556127866 /nfs/dbraw/zinc/12/78/66/556127866.db2.gz DWBNKINRIVGCMB-UHFFFAOYSA-N 0 2 468.553 2.457 40 0 JEABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)N3CCOCC3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590398 560083663 /nfs/dbraw/zinc/08/36/63/560083663.db2.gz LOBNNPIHCPQQLU-WMZOPIPTSA-N 0 2 459.543 2.304 40 0 biogenic,in-vitro JEABLN COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000015672677 560095527 /nfs/dbraw/zinc/09/55/27/560095527.db2.gz CAQVABWFNAFWRZ-JAXLGGSGSA-N 0 2 465.602 2.139 40 0 biogenic,in-vitro JEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(Br)c2)s1 ZINC000223373025 569909220 /nfs/dbraw/zinc/90/92/20/569909220.db2.gz CEXRSWDXSTVLBX-UHFFFAOYSA-N 0 2 454.349 2.375 40 0 JEABLN COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1 ZINC000003096211 194225411 /nfs/dbraw/zinc/22/54/11/194225411.db2.gz BJIDKJZJNCXRNC-UHFFFAOYSA-N 0 2 473.536 2.421 40 0 JEABLN Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccncc1 ZINC000016755852 527583691 /nfs/dbraw/zinc/58/36/91/527583691.db2.gz JGVCICKCLLPZCU-UHFFFAOYSA-N 0 2 488.580 2.042 40 0 JEABLN COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000011851901 555835178 /nfs/dbraw/zinc/83/51/78/555835178.db2.gz JVFGPJSQDPNYFH-UHFFFAOYSA-N 0 2 468.488 2.235 40 0 JEABLN CCN1C[C@H](C)n2c(c(O)c3c2c(C(=O)NC)nn(Cc2ccc(F)c(Cl)c2)c3=O)C1=O ZINC000035801891 563120394 /nfs/dbraw/zinc/12/03/94/563120394.db2.gz JSRREMIKIHJGAA-JTQLQIEISA-N 0 2 461.881 2.141 40 0 in-vitro JEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)s1 ZINC000223516758 569914257 /nfs/dbraw/zinc/91/42/57/569914257.db2.gz XLGKGKNADISPAJ-UHFFFAOYSA-N 0 2 486.582 2.016 40 0 JEABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224898064 569962256 /nfs/dbraw/zinc/96/22/56/569962256.db2.gz GKMHMWUDYZWEDN-UHFFFAOYSA-N 0 2 491.385 2.279 40 0 JEABLN COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 ZINC000225515121 570001551 /nfs/dbraw/zinc/00/15/51/570001551.db2.gz PJHJNEGFQAYXIY-UHFFFAOYSA-N 0 2 472.508 2.328 40 0 JEABLN O=C([O-])[C@H]1CS[C@H](c2cc(I)c(O)c(I)c2)[NH2+]1 ZINC000408737764 570031030 /nfs/dbraw/zinc/03/10/30/570031030.db2.gz OLDKVRAQAFICGP-VXNVDRBHSA-N 0 2 477.061 2.390 40 0 JEABLN C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253401270 570096523 /nfs/dbraw/zinc/09/65/23/570096523.db2.gz MQVIVASVYZSQET-BQGLBXTDSA-N 0 2 454.615 2.134 40 0 JEABLN CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CC[N@H+]2C)c1 ZINC000257318342 570143940 /nfs/dbraw/zinc/14/39/40/570143940.db2.gz VNMREVWWGKYFJI-QFIPXVFZSA-N 0 2 464.614 2.257 40 0 JEABLN CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)[nH+]cn1 ZINC000257338889 570150148 /nfs/dbraw/zinc/15/01/48/570150148.db2.gz YZHQSNTVVKGFIN-VWLOTQADSA-N 0 2 468.602 2.144 40 0 JEABLN Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccco1 ZINC000016755915 527584474 /nfs/dbraw/zinc/58/44/74/527584474.db2.gz BAFNUBCJJSDUKU-UHFFFAOYSA-N 0 2 477.553 2.240 40 0 JEABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)n1 ZINC000020046529 555617219 /nfs/dbraw/zinc/61/72/19/555617219.db2.gz UHBUPOMVDOOIBN-UHFFFAOYSA-N 0 2 461.525 2.210 40 0 JEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1 ZINC000222693002 569888740 /nfs/dbraw/zinc/88/87/40/569888740.db2.gz ROLVRIKAHHGXLT-UHFFFAOYSA-N 0 2 486.582 2.016 40 0 JEABLN COc1cc(OC)c(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1Cl ZINC000223809110 569924011 /nfs/dbraw/zinc/92/40/11/569924011.db2.gz KIYVBJNCCRNZSP-GFCCVEGCSA-N 0 2 463.965 2.331 40 0 JEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)s1 ZINC000225812496 570023027 /nfs/dbraw/zinc/02/30/27/570023027.db2.gz YRNLGZQOHBYSGI-UHFFFAOYSA-N 0 2 486.597 2.239 40 0 JEABLN Cn1c(O)c(C(c2cccc(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409094462 570125958 /nfs/dbraw/zinc/12/59/58/570125958.db2.gz FLNWGGINNWCRED-UHFFFAOYSA-N 0 2 466.972 2.465 40 0 JEABLN 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