smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000003977735 552424253 /nfs/dbraw/zinc/42/42/53/552424253.db2.gz LJZPVWKMAYDYAS-QKKPTTNWSA-N 0 1 569.607 2.158 40 10 in-vitro KECBMN CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000003978066 552424481 /nfs/dbraw/zinc/42/44/81/552424481.db2.gz LJZPVWKMAYDYAS-WHVKVRBHSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004293360 552456990 /nfs/dbraw/zinc/45/69/90/552456990.db2.gz LJZPVWKMAYDYAS-QPKQWMFASA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004293361 552456975 /nfs/dbraw/zinc/45/69/75/552456975.db2.gz LJZPVWKMAYDYAS-VFMGBIHBSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004293362 552457274 /nfs/dbraw/zinc/45/72/74/552457274.db2.gz LJZPVWKMAYDYAS-ZBNZMZEHSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004975060 552491129 /nfs/dbraw/zinc/49/11/29/552491129.db2.gz LJZPVWKMAYDYAS-DVEILXSWSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000038147301 554270490 /nfs/dbraw/zinc/27/04/90/554270490.db2.gz LJZPVWKMAYDYAS-HOTKYHHTSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000059872539 554456670 /nfs/dbraw/zinc/45/66/70/554456670.db2.gz LJZPVWKMAYDYAS-VUSQJEKYSA-N 0 1 569.607 2.158 40 10 KECBMN CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000059872543 554456662 /nfs/dbraw/zinc/45/66/62/554456662.db2.gz LJZPVWKMAYDYAS-ZUUFUOTJSA-N 0 1 569.607 2.158 40 10 KECBMN Cn1cc2c3c1cccc3C1=C[C@@H](C(=O)N[C@]3(C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccccc5)N4C3=O)CN(C)[C@@H]1C2 ZINC000072266819 553646495 /nfs/dbraw/zinc/64/64/95/553646495.db2.gz SZUQJDJBJHBVBO-CTTKVJGISA-N 0 1 595.700 2.001 40 10 in-man KECBMN CN1C(=O)C(=Cc2cc(I)c(O)c(I)c2)C(=O)N(C)C1=S ZINC000100221562 554251779 /nfs/dbraw/zinc/25/17/79/554251779.db2.gz OOLAMXMKVHZMCW-UHFFFAOYSA-N 0 1 528.109 2.200 40 10 KECBMN O=C1Nc2ccc(Br)cc2[C@@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091467 554582568 /nfs/dbraw/zinc/58/25/68/554582568.db2.gz JVAFDVXUNQGRSG-GBCWDTBNSA-N 0 1 542.386 2.002 40 10 KECBMN O=C1Nc2ccc(Br)cc2[C@@]12N[C@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091470 554582601 /nfs/dbraw/zinc/58/26/01/554582601.db2.gz JVAFDVXUNQGRSG-QQRZBFJOSA-N 0 1 542.386 2.002 40 10 KECBMN O=C1Nc2ccc(Br)cc2[C@@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091472 554582583 /nfs/dbraw/zinc/58/25/83/554582583.db2.gz JVAFDVXUNQGRSG-SZZUDDCESA-N 0 1 542.386 2.002 40 10 KECBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000105302695 571392678 /nfs/dbraw/zinc/39/26/78/571392678.db2.gz YTXPTRWJVKPPJV-XBXARRHUSA-N 0 1 568.656 2.496 40 10 KECBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499753 571406306 /nfs/dbraw/zinc/40/63/06/571406306.db2.gz NECDJQKJBASECC-VLOXRPPESA-N 0 1 538.582 2.487 40 10 KECBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499756 571406331 /nfs/dbraw/zinc/40/63/31/571406331.db2.gz NECDJQKJBASECC-WLJFKGHSSA-N 0 1 538.582 2.487 40 10 KECBMN CN1CCN(c2ccc(CNC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1 ZINC000224296547 571516025 /nfs/dbraw/zinc/51/60/25/571516025.db2.gz LLQYBLXLZFAAAC-UHFFFAOYSA-N 0 1 502.637 2.072 40 10 KECBMN COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000225776491 572066304 /nfs/dbraw/zinc/06/63/04/572066304.db2.gz JAIIGLUQIIUSFW-UHFFFAOYSA-N 0 1 500.665 2.481 40 10 KECBMN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408535634 572189129 /nfs/dbraw/zinc/18/91/29/572189129.db2.gz ZEVKBNDNUVWSFB-LVZFUZTISA-N 0 1 512.588 2.487 40 10 KECBMN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692369 1066388189 /nfs/dbraw/zinc/38/81/89/1066388189.db2.gz KZORDPVTTNGCSS-NTUHNPAUSA-N 0 1 528.299 2.256 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408753659 1066389895 /nfs/dbraw/zinc/38/98/95/1066389895.db2.gz KDXCTEPGVMUFAL-UHFFFAOYSA-N 0 1 542.307 2.125 40 10 KECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408760700 1066389961 /nfs/dbraw/zinc/38/99/61/1066389961.db2.gz DLOHMBARPMFFOJ-UHFFFAOYSA-N 0 1 540.304 2.273 40 10 KECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408763568 1066390101 /nfs/dbraw/zinc/39/01/01/1066390101.db2.gz PUASIVRHGMFFCH-UHFFFAOYSA-N 0 1 540.304 2.273 40 10 KECBMN CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1I ZINC000408882691 1066391523 /nfs/dbraw/zinc/39/15/23/1066391523.db2.gz QFJJKHCXUMOMAE-UHFFFAOYSA-N 0 1 512.041 2.044 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000409045209 1066400225 /nfs/dbraw/zinc/40/02/25/1066400225.db2.gz FQYUILRMSQUTTR-UHFFFAOYSA-N 0 1 521.267 2.067 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000409048714 1066401861 /nfs/dbraw/zinc/40/18/61/1066401861.db2.gz UVWVSEWCZOFZAK-UHFFFAOYSA-N 0 1 535.294 2.375 40 10 KECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000409049300 1066401736 /nfs/dbraw/zinc/40/17/36/1066401736.db2.gz QETRSYOMAJZKCB-UHFFFAOYSA-N 0 1 535.294 2.457 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409071570 1066402299 /nfs/dbraw/zinc/40/22/99/1066402299.db2.gz KFSQUTIGWHRDIH-UHFFFAOYSA-N 0 1 562.725 2.470 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409227903 1066410570 /nfs/dbraw/zinc/41/05/70/1066410570.db2.gz XCOYLGAXEFEANX-UHFFFAOYSA-N 0 1 535.294 2.375 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1C ZINC000409247807 1066410584 /nfs/dbraw/zinc/41/05/84/1066410584.db2.gz BMJJAFAUEAQMQS-UHFFFAOYSA-N 0 1 535.294 2.375 40 10 KECBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409273089 1066410806 /nfs/dbraw/zinc/41/08/06/1066410806.db2.gz VIGWFHYFSUVTML-ZSOIEALJSA-N 0 1 551.362 2.385 40 10 KECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409366112 1066411871 /nfs/dbraw/zinc/41/18/71/1066411871.db2.gz YDGHGUDOEGFAHF-UHFFFAOYSA-N 0 1 539.257 2.206 40 10 KECBMN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409371784 1066213741 /nfs/dbraw/zinc/21/37/41/1066213741.db2.gz HUXSTJLVXDMUMX-AWNIVKPZSA-N 0 1 540.266 2.107 40 10 KECBMN CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409372560 1066213871 /nfs/dbraw/zinc/21/38/71/1066213871.db2.gz LSBUDHBAYBTGRF-VGOFMYFVSA-N 0 1 554.293 2.497 40 10 KECBMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409372896 1066412381 /nfs/dbraw/zinc/41/23/81/1066412381.db2.gz NSBWQDNPJJAFJC-RIYZIHGNSA-N 0 1 524.267 2.488 40 10 KECBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409373394 1066412355 /nfs/dbraw/zinc/41/23/55/1066412355.db2.gz RHHFSZPUCCQZDR-NTUHNPAUSA-N 0 1 510.240 2.098 40 10 KECBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(I)c1OCC(=O)OC ZINC000409373842 1066213926 /nfs/dbraw/zinc/21/39/26/1066213926.db2.gz IOFRIFZQOWQMKQ-VGOFMYFVSA-N 0 1 554.293 2.497 40 10 KECBMN COc1ccc(NC(=O)COc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 ZINC000409378408 1066412428 /nfs/dbraw/zinc/41/24/28/1066412428.db2.gz PFNATWPCONISSB-UHFFFAOYSA-N 0 1 504.293 2.233 40 10 KECBMN COc1ccccc1NC(=O)COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000409386571 1066413115 /nfs/dbraw/zinc/41/31/15/1066413115.db2.gz MYLQYPREGHHWLT-UHFFFAOYSA-N 0 1 504.293 2.233 40 10 KECBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1 ZINC000409404086 1066416364 /nfs/dbraw/zinc/41/63/64/1066416364.db2.gz BUNUGHDWJQGBEB-BOPFTXTBSA-N 0 1 516.348 2.157 40 10 KECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)N1CCOCC1 ZINC000409404540 1066416233 /nfs/dbraw/zinc/41/62/33/1066416233.db2.gz DPPAQKIGIOJQNQ-PDGQHHTCSA-N 0 1 577.375 2.389 40 10 KECBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCC(=O)N1CCOCC1 ZINC000409405896 1066415709 /nfs/dbraw/zinc/41/57/09/1066415709.db2.gz ISIHSNFELNNNSG-BOPFTXTBSA-N 0 1 516.348 2.157 40 10 KECBMN COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000409408935 1066417293 /nfs/dbraw/zinc/41/72/93/1066417293.db2.gz SFGUFVQSYSYCAS-LDADJPATSA-N 0 1 516.348 2.157 40 10 KECBMN COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000409408937 1066214461 /nfs/dbraw/zinc/21/44/61/1066214461.db2.gz SFGUFVQSYSYCAS-PDGQHHTCSA-N 0 1 516.348 2.157 40 10 KECBMN COC(=O)COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000409409024 1066417177 /nfs/dbraw/zinc/41/71/77/1066417177.db2.gz SQLJKNMRHHTUCY-ZSOIEALJSA-N 0 1 508.268 2.313 40 10 KECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409409129 1066417160 /nfs/dbraw/zinc/41/71/60/1066417160.db2.gz SWBULVZYIHHECD-ZSOIEALJSA-N 0 1 507.284 2.015 40 10 KECBMN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534612843 1066432111 /nfs/dbraw/zinc/43/21/11/1066432111.db2.gz NDJUGXCSJOBLRR-LLGBQNBKSA-N 0 1 539.654 2.284 40 10 KECBMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1CC(N)C(O[C@@H]2CCCCO2)=C(C)O1 ZINC001560403795 1066437219 /nfs/dbraw/zinc/43/72/19/1066437219.db2.gz GECNECSFIMNFDO-BDHPBZKESA-N 0 1 624.619 2.190 40 10 KECBMN