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 552424250 /nfs/dbraw/zinc/42/42/50/552424250.db2.gz LJZPVWKMAYDYAS-QKKPTTNWSA-N 1 0 569.607 2.158 40 10 in-vitro KECBRO 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 552424479 /nfs/dbraw/zinc/42/44/79/552424479.db2.gz LJZPVWKMAYDYAS-WHVKVRBHSA-N 1 0 569.607 2.158 40 10 KECBRO 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 552456988 /nfs/dbraw/zinc/45/69/88/552456988.db2.gz LJZPVWKMAYDYAS-QPKQWMFASA-N 1 0 569.607 2.158 40 10 KECBRO 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 552456973 /nfs/dbraw/zinc/45/69/73/552456973.db2.gz LJZPVWKMAYDYAS-VFMGBIHBSA-N 1 0 569.607 2.158 40 10 KECBRO 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 552457271 /nfs/dbraw/zinc/45/72/71/552457271.db2.gz LJZPVWKMAYDYAS-ZBNZMZEHSA-N 1 0 569.607 2.158 40 10 KECBRO 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 552491124 /nfs/dbraw/zinc/49/11/24/552491124.db2.gz LJZPVWKMAYDYAS-DVEILXSWSA-N 1 0 569.607 2.158 40 10 KECBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000005492960 552503243 /nfs/dbraw/zinc/50/32/43/552503243.db2.gz WTLGJNFPMKPSNZ-GLNBHAPESA-N 1 0 523.538 2.229 40 10 KECBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000005492961 552503314 /nfs/dbraw/zinc/50/33/14/552503314.db2.gz WTLGJNFPMKPSNZ-UINNEGRFSA-N 1 0 523.538 2.229 40 10 KECBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000005492962 552503292 /nfs/dbraw/zinc/50/32/92/552503292.db2.gz WTLGJNFPMKPSNZ-BECHIYEOSA-N 1 0 523.538 2.229 40 10 KECBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005492963 552503307 /nfs/dbraw/zinc/50/33/07/552503307.db2.gz WTLGJNFPMKPSNZ-MQYVTTTPSA-N 1 0 523.538 2.229 40 10 KECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674934 553687016 /nfs/dbraw/zinc/68/70/16/553687016.db2.gz BYNMVKOUTKUGHO-DHIUTWEWSA-N 1 0 526.590 2.249 40 10 KECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674937 553687096 /nfs/dbraw/zinc/68/70/96/553687096.db2.gz BYNMVKOUTKUGHO-XZOQPEGZSA-N 1 0 526.590 2.249 40 10 KECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674940 553687049 /nfs/dbraw/zinc/68/70/49/553687049.db2.gz BYNMVKOUTKUGHO-PKTZIBPZSA-N 1 0 526.590 2.249 40 10 KECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674943 553687019 /nfs/dbraw/zinc/68/70/19/553687019.db2.gz BYNMVKOUTKUGHO-GOTSBHOMSA-N 1 0 526.590 2.249 40 10 KECBRO 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 554270487 /nfs/dbraw/zinc/27/04/87/554270487.db2.gz LJZPVWKMAYDYAS-HOTKYHHTSA-N 1 0 569.607 2.158 40 10 KECBRO 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 554456666 /nfs/dbraw/zinc/45/66/66/554456666.db2.gz LJZPVWKMAYDYAS-VUSQJEKYSA-N 1 0 569.607 2.158 40 10 KECBRO 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 554456659 /nfs/dbraw/zinc/45/66/59/554456659.db2.gz LJZPVWKMAYDYAS-ZUUFUOTJSA-N 1 0 569.607 2.158 40 10 KECBRO Cn1cc2c3c1cccc3C1=C[C@@H](C(=O)N[C@]3(C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccccc5)N4C3=O)C[N@@H+](C)[C@@H]1C2 ZINC000072266819 553646490 /nfs/dbraw/zinc/64/64/90/553646490.db2.gz SZUQJDJBJHBVBO-CTTKVJGISA-N 1 0 595.700 2.001 40 10 in-man KECBRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NC1CCCCC1 ZINC000100035135 554187974 /nfs/dbraw/zinc/18/79/74/554187974.db2.gz IQWSIUMETIAZNG-SCBHQVJWSA-N 1 0 509.695 2.438 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1cccc(F)c1 ZINC000100035181 554187907 /nfs/dbraw/zinc/18/79/07/554187907.db2.gz VBWBVINIEYAKEO-REPBSQRQSA-N 1 0 535.664 2.445 40 10 KECBRO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O ZINC000100035183 554187933 /nfs/dbraw/zinc/18/79/33/554187933.db2.gz QCYFQPQANAZBQU-AXJLXYLLSA-N 1 0 546.716 2.085 40 10 KECBRO O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091467 554582567 /nfs/dbraw/zinc/58/25/67/554582567.db2.gz JVAFDVXUNQGRSG-GBCWDTBNSA-N 1 0 542.386 2.002 40 10 KECBRO O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091470 554582599 /nfs/dbraw/zinc/58/25/99/554582599.db2.gz JVAFDVXUNQGRSG-QQRZBFJOSA-N 1 0 542.386 2.002 40 10 KECBRO O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000101091472 554582581 /nfs/dbraw/zinc/58/25/81/554582581.db2.gz JVAFDVXUNQGRSG-SZZUDDCESA-N 1 0 542.386 2.002 40 10 KECBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000105302695 571392677 /nfs/dbraw/zinc/39/26/77/571392677.db2.gz YTXPTRWJVKPPJV-XBXARRHUSA-N 1 0 568.656 2.496 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1ccccc1 ZINC000106716214 571415484 /nfs/dbraw/zinc/41/54/84/571415484.db2.gz PYVVSRSKDGDQGW-AYGVPYTISA-N 1 0 517.674 2.306 40 10 KECBRO COc1ccc(N2CCN(Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)n3C)CC2)cc1 ZINC000217566249 1066362983 /nfs/dbraw/zinc/36/29/83/1066362983.db2.gz LEIKQKSMHODYDC-FCHUYYIVSA-N 1 0 531.657 2.203 40 10 KECBRO C[NH+]1CCN(c2ccc(CNC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1 ZINC000224296547 571516022 /nfs/dbraw/zinc/51/60/22/571516022.db2.gz LLQYBLXLZFAAAC-UHFFFAOYSA-N 1 0 502.637 2.072 40 10 KECBRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225776491 572066301 /nfs/dbraw/zinc/06/63/01/572066301.db2.gz JAIIGLUQIIUSFW-UHFFFAOYSA-N 1 0 500.665 2.481 40 10 KECBRO Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CC[NH+](C)CC2)n(C)c(=O)n3C)C1=O ZINC000408533431 572183268 /nfs/dbraw/zinc/18/32/68/572183268.db2.gz SFJMOJGRJJHDJT-VKAVYKQESA-N 1 0 582.459 2.279 40 10 KECBRO COCC(=O)N1CC[N@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281691 1066223053 /nfs/dbraw/zinc/22/30/53/1066223053.db2.gz PEKWWESDQPYLGE-PMERELPUSA-N 1 0 541.689 2.244 40 10 KECBRO COCC(=O)N1CC[N@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281692 1066222806 /nfs/dbraw/zinc/22/28/06/1066222806.db2.gz PEKWWESDQPYLGE-SSEXGKCCSA-N 1 0 541.689 2.244 40 10 KECBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 ZINC000585284539 1066224484 /nfs/dbraw/zinc/22/44/84/1066224484.db2.gz XZYNXXIOLIPKHO-MUUNZHRXSA-N 1 0 515.626 2.448 40 10 KECBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 ZINC000585284541 1066223967 /nfs/dbraw/zinc/22/39/67/1066223967.db2.gz XZYNXXIOLIPKHO-NDEPHWFRSA-N 1 0 515.626 2.448 40 10 KECBRO CN(CC[NH+](C)C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccccn3)[C@@H](C=CCO2)C1 ZINC000958317592 1066417814 /nfs/dbraw/zinc/41/78/14/1066417814.db2.gz ACYXNKYVKDTVLU-ZEQRLZLVSA-N 1 0 534.705 2.289 40 10 KECBRO CN(CC[NH+](C)C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](C=CCO2)C1 ZINC000958317594 1066417980 /nfs/dbraw/zinc/41/79/80/1066417980.db2.gz BQRXVRBYZRLCFR-DQEYMECFSA-N 1 0 534.705 2.289 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NC1CCCCC1 ZINC000958317605 1066417761 /nfs/dbraw/zinc/41/77/61/1066417761.db2.gz IQWSIUMETIAZNG-GOTSBHOMSA-N 1 0 509.695 2.438 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1ccccc1 ZINC000958317623 1066417800 /nfs/dbraw/zinc/41/78/00/1066417800.db2.gz PYVVSRSKDGDQGW-DQEYMECFSA-N 1 0 517.674 2.306 40 10 KECBRO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O ZINC000958317624 1066417786 /nfs/dbraw/zinc/41/77/86/1066417786.db2.gz QCYFQPQANAZBQU-DQEYMECFSA-N 1 0 546.716 2.085 40 10 KECBRO CN(CC[NH+](C)C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@@H](C=CCO2)C1 ZINC000958317627 1066417891 /nfs/dbraw/zinc/41/78/91/1066417891.db2.gz QNJNRLVZNAAVKF-DQEYMECFSA-N 1 0 534.705 2.289 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1cccc(F)c1 ZINC000958317630 1066417830 /nfs/dbraw/zinc/41/78/30/1066417830.db2.gz VBWBVINIEYAKEO-ZEQRLZLVSA-N 1 0 535.664 2.445 40 10 KECBRO CN(CCc1ccccn1)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCC[NH+](C)C)[C@@H](C=CCO2)C1 ZINC000958317643 1066417854 /nfs/dbraw/zinc/41/78/54/1066417854.db2.gz DVOHFZBLXIJHHY-DQEYMECFSA-N 1 0 548.732 2.331 40 10 KECBRO CN(Cc1cccnc1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O ZINC001534604389 1066431269 /nfs/dbraw/zinc/43/12/69/1066431269.db2.gz CXDYYMYCVPJFJO-DQEYMECFSA-N 1 0 532.689 2.043 40 10 KECBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1ccccc1F ZINC001534604464 1066431155 /nfs/dbraw/zinc/43/11/55/1066431155.db2.gz NVVOSZDJNRLSTK-UPVQGACJSA-N 1 0 535.664 2.445 40 10 KECBRO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534612843 1066432088 /nfs/dbraw/zinc/43/20/88/1066432088.db2.gz NDJUGXCSJOBLRR-LLGBQNBKSA-N 1 0 539.654 2.284 40 10 KECBRO O=C1NC2(CC[NH+](Cc3ccccc3O)CC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890204 1066435785 /nfs/dbraw/zinc/43/57/85/1066435785.db2.gz NGWREWMQSICEBP-RPBOFIJWSA-N 1 0 585.723 2.344 40 10 KECBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1CC([NH3+])C(O[C@@H]2CCCCO2)=C(C)O1 ZINC001560403795 1066437210 /nfs/dbraw/zinc/43/72/10/1066437210.db2.gz GECNECSFIMNFDO-BDHPBZKESA-N 1 0 624.619 2.190 40 10 KECBRO