smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000003834125 561683758 /nfs/dbraw/zinc/68/37/58/561683758.db2.gz ZBOHPZBQBYFWDK-SANMLTNESA-N 1 0 558.660 2.894 1 10 KFCFRO C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(S(=O)(=O)NC(=N)N)cc1 ZINC000005616074 561697519 /nfs/dbraw/zinc/69/75/19/561697519.db2.gz SCZUITFXVHBLTM-UHFFFAOYSA-N 1 0 505.604 2.595 1 10 KFCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC[NH2+]CCO)cccc21 ZINC000026170412 561769940 /nfs/dbraw/zinc/76/99/40/561769940.db2.gz LUVAFPWCVYVHGO-UHFFFAOYSA-N 1 0 523.615 2.823 1 10 KFCFRO COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H]([NH3+])[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000026399780 561788028 /nfs/dbraw/zinc/78/80/28/561788028.db2.gz BZWPHQPUANSRPY-GECVUSDWSA-N 1 0 634.638 2.689 1 10 KFCFRO C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000026399796 561788068 /nfs/dbraw/zinc/78/80/68/561788068.db2.gz AVEXYMSDZYWVHM-VXDACUGHSA-N 1 0 649.609 2.588 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475793 561790933 /nfs/dbraw/zinc/79/09/33/561790933.db2.gz ZOQRUWNFEKLMEX-MHQVFCKBSA-N 1 0 595.645 2.556 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]C2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026482677 561792007 /nfs/dbraw/zinc/79/20/07/561792007.db2.gz ULCIEPVRGJFXNE-PWKFKNBXSA-N 1 0 609.672 2.993 1 10 KFCFRO C[N@H+](CCOCCNC(=S)NC(=O)C1=CC2=C(O)c3ccccc3C(=O)C2=CC1)Cc1ccccc1 ZINC000026747625 561819185 /nfs/dbraw/zinc/81/91/85/561819185.db2.gz YCNWRAPYXILDFE-RPWUZVMVSA-N 1 0 503.624 2.934 1 10 KFCFRO Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](C[NH2+]CCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027185677 561842529 /nfs/dbraw/zinc/84/25/29/561842529.db2.gz ZVRSUBLAUJDBCE-JDXGNMNLSA-N 1 0 626.799 2.757 1 10 KFCFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(N2CCOCC2)c(Br)c1 ZINC000027203542 561845519 /nfs/dbraw/zinc/84/55/19/561845519.db2.gz VXRQFLJISBWBKS-CQSZACIVSA-N 1 0 503.401 2.569 1 10 KFCFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(N2CCOCC2)c(Br)c1 ZINC000027203549 561845602 /nfs/dbraw/zinc/84/56/02/561845602.db2.gz VXRQFLJISBWBKS-AWEZNQCLSA-N 1 0 503.401 2.569 1 10 KFCFRO [NH3+]Cc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027624212 561872890 /nfs/dbraw/zinc/87/28/90/561872890.db2.gz YKBOYJAJBFIACP-CYBMUJFWSA-N 1 0 554.122 2.807 1 10 KFCFRO [NH3+]Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027624219 561872887 /nfs/dbraw/zinc/87/28/87/561872887.db2.gz YKBOYJAJBFIACP-ZDUSSCGKSA-N 1 0 554.122 2.807 1 10 KFCFRO CC1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000027631506 561873839 /nfs/dbraw/zinc/87/38/39/561873839.db2.gz ZBOHPZBQBYFWDK-AREMUKBSSA-N 1 0 558.660 2.894 1 10 KFCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028096746 561900939 /nfs/dbraw/zinc/90/09/39/561900939.db2.gz WPUKNWZRGFCALT-YIXXDRMTSA-N 1 0 510.650 2.692 1 10 KFCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028096752 561900931 /nfs/dbraw/zinc/90/09/31/561900931.db2.gz WPUKNWZRGFCALT-WNCULLNHSA-N 1 0 510.650 2.692 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000028259700 561912032 /nfs/dbraw/zinc/91/20/32/561912032.db2.gz JJXYGMBBVYMPBI-WTSZPHHJSA-N 1 0 663.701 2.583 1 10 KFCFRO CN(CCNc1ccc2c3c(nn2CC[NH2+]CCO)-c2c(O)ccc(O)c2C(=O)c31)C(=O)OCc1ccccc1 ZINC000028756915 561956600 /nfs/dbraw/zinc/95/66/00/561956600.db2.gz ZQUJFXZAYYWBPQ-UHFFFAOYSA-N 1 0 545.596 2.921 1 10 KFCFRO COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([NH3+])C(C)(C)C)cc1 ZINC000028759677 561957636 /nfs/dbraw/zinc/95/76/36/561957636.db2.gz SNMBGRGMHNXGBE-KCGNSSGESA-N 1 0 691.870 2.787 1 10 KFCFRO CC(=O)Nc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)C(=O)OC[O+]=NN(O)N2CCCC2)cc1 ZINC000028872712 581098723 /nfs/dbraw/zinc/09/87/23/581098723.db2.gz RROONBYRBMMETK-MDJVAVCCSA-N 1 0 502.549 2.995 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6ccccc6)nn5c(N)nc43)CC2)cc1 ZINC000028877563 561976057 /nfs/dbraw/zinc/97/60/57/561976057.db2.gz UMITUBMNAWNEIW-UHFFFAOYSA-N 1 0 513.606 2.571 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6cccc(F)c6)nn5c(N)nc43)CC2)cc1 ZINC000028877569 561976022 /nfs/dbraw/zinc/97/60/22/561976022.db2.gz QYRBEBQGYZLZSJ-UHFFFAOYSA-N 1 0 531.596 2.710 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6ccccc6F)nn5c(N)nc43)CC2)cc1 ZINC000028877575 561976080 /nfs/dbraw/zinc/97/60/80/561976080.db2.gz WIRAZXXWUFPWFL-UHFFFAOYSA-N 1 0 531.596 2.710 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6ccccc6C)nn5c(N)nc43)CC2)cc1 ZINC000028877588 561976049 /nfs/dbraw/zinc/97/60/49/561976049.db2.gz BQHPBUSZQSIUPM-UHFFFAOYSA-N 1 0 527.633 2.879 1 10 KFCFRO COCCCOc1ccc(N2CC[NH+](CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1 ZINC000028891955 561978270 /nfs/dbraw/zinc/97/82/70/561978270.db2.gz OPCANNJURSZTNC-UHFFFAOYSA-N 1 0 517.594 2.554 1 10 KFCFRO Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(OCCOC4CC4)cc3)CC2)c2nc(-c3ccco3)nn21 ZINC000028891960 561978287 /nfs/dbraw/zinc/97/82/87/561978287.db2.gz VCXBXZUMBAYIBB-UHFFFAOYSA-N 1 0 529.605 2.696 1 10 KFCFRO CN(C)c1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1 ZINC000028952403 561981984 /nfs/dbraw/zinc/98/19/84/561981984.db2.gz MINWZMLSSYTQMV-NRFANRHFSA-N 1 0 521.584 2.691 1 10 KFCFRO Cc1cc(N(C)C)ccc1C[NH2+]C[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C ZINC000028952414 561981926 /nfs/dbraw/zinc/98/19/26/561981926.db2.gz RSVXEYXJYBBTOC-QFIPXVFZSA-N 1 0 535.611 2.999 1 10 KFCFRO CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029253902 562011450 /nfs/dbraw/zinc/01/14/50/562011450.db2.gz OVEWOVHHHFYLCM-YFQNEKAMSA-N 1 0 615.701 2.542 1 10 KFCFRO CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306773 562011645 /nfs/dbraw/zinc/01/16/45/562011645.db2.gz WCMBGDLJQWWOOF-VXUYNRCISA-N 1 0 629.728 2.932 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000029307708 562011763 /nfs/dbraw/zinc/01/17/63/562011763.db2.gz WXRBTXBZCINPCH-MYTPJSRKSA-N 1 0 635.691 2.801 1 10 KFCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152848 562067360 /nfs/dbraw/zinc/06/73/60/562067360.db2.gz WPUKNWZRGFCALT-KCWPFWIISA-N 1 0 510.650 2.692 1 10 KFCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152850 562067456 /nfs/dbraw/zinc/06/74/56/562067456.db2.gz WPUKNWZRGFCALT-HOFKKMOUSA-N 1 0 510.650 2.692 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCOc3cc4nc(-c5ccc(Cl)o5)nn4c(N)n3)CC2)cc1 ZINC000040900281 562083436 /nfs/dbraw/zinc/08/34/36/562083436.db2.gz KJQHWCLBOHLQRT-UHFFFAOYSA-N 1 0 513.986 2.846 1 10 KFCFRO CCN(CC[NH+]1CCN(c2ccc(OCCOC)cc2)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 ZINC000040914114 562083743 /nfs/dbraw/zinc/08/37/43/562083743.db2.gz KBIMGEJHWYCQBO-UHFFFAOYSA-N 1 0 506.611 2.640 1 10 KFCFRO COCCOc1ccc(N2CC[NH+](CCN(C)c3cc4nc(-c5ccccc5)nn4c(N)n3)CC2)cc1 ZINC000040934348 562084731 /nfs/dbraw/zinc/08/47/31/562084731.db2.gz FSXLVZDXMKYYFE-UHFFFAOYSA-N 1 0 502.623 2.657 1 10 KFCFRO Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CC[NH+](Cc3ccc(N)cc3)CC2)cc1 ZINC000043070074 562645490 /nfs/dbraw/zinc/64/54/90/562645490.db2.gz DQKRETLFMDRALK-WUFINQPMSA-N 1 0 508.688 2.646 1 10 KFCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1 ZINC000043196886 562646768 /nfs/dbraw/zinc/64/67/68/562646768.db2.gz VPWDLLHGBJTELF-UHFFFAOYSA-N 1 0 534.518 2.901 1 10 KFCFRO CNC(=O)Nc1sc2c(cccc2OC)c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1 ZINC000043207917 562647124 /nfs/dbraw/zinc/64/71/24/562647124.db2.gz UTMWQIDAPIOTII-UHFFFAOYSA-N 1 0 568.700 2.728 1 10 KFCFRO CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000043664354 562650705 /nfs/dbraw/zinc/65/07/05/562650705.db2.gz OVEWOVHHHFYLCM-YZSOQGNMSA-N 1 0 615.701 2.542 1 10 KFCFRO CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000043706568 562650827 /nfs/dbraw/zinc/65/08/27/562650827.db2.gz WCMBGDLJQWWOOF-ROXWGTNHSA-N 1 0 629.728 2.932 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000058482265 562698012 /nfs/dbraw/zinc/69/80/12/562698012.db2.gz WXRBTXBZCINPCH-ZRPVXTTLSA-N 1 0 635.691 2.801 1 10 KFCFRO Cc1cc(N(C)CC[NH3+])cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000058583318 562700066 /nfs/dbraw/zinc/70/00/66/562700066.db2.gz DQMDEHSLPXZFSC-WLYLRDIASA-N 1 0 703.906 2.620 1 10 in-vivo KFCFRO C[NH2+]CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 ZINC000058583321 562700071 /nfs/dbraw/zinc/70/00/71/562700071.db2.gz LDLOTPBPEFKMMQ-SQKWSBCUSA-N 1 0 717.933 2.881 1 10 in-vivo KFCFRO CC[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 ZINC000064513639 562706410 /nfs/dbraw/zinc/70/64/10/562706410.db2.gz JKMYPJAZMANXBX-UHFFFAOYSA-N 1 0 516.528 2.859 1 10 KFCFRO Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC[N@H+](C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000064526796 562706667 /nfs/dbraw/zinc/70/66/67/562706667.db2.gz UYAHRXNGFXMMIC-UHFFFAOYSA-N 1 0 516.528 2.859 1 10 KFCFRO COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)c(OC)c1 ZINC000066123780 562712584 /nfs/dbraw/zinc/71/25/84/562712584.db2.gz VWDKUGZCWAXSKR-UHFFFAOYSA-N 1 0 583.487 2.757 1 10 KFCFRO COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1 ZINC000066148369 562713633 /nfs/dbraw/zinc/71/36/33/562713633.db2.gz WOTJDNIZCHQGLT-UHFFFAOYSA-N 1 0 553.461 2.749 1 10 KFCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1 ZINC000066167148 562714279 /nfs/dbraw/zinc/71/42/79/562714279.db2.gz CCIYCBXQMCURTA-UHFFFAOYSA-N 1 0 502.619 2.685 1 10 KFCFRO CCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000070690079 562716476 /nfs/dbraw/zinc/71/64/76/562716476.db2.gz GQHQUZYTXNFEHP-UHFFFAOYSA-N 1 0 516.528 2.952 1 10 KFCFRO COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000072135031 562727451 /nfs/dbraw/zinc/72/74/51/562727451.db2.gz ALDLYIYZAMAOJM-UHFFFAOYSA-N 1 0 546.554 2.578 1 10 KFCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1 ZINC000073219119 562736139 /nfs/dbraw/zinc/73/61/39/562736139.db2.gz IOLZTNBOBLBSNG-UHFFFAOYSA-N 1 0 531.539 2.617 1 10 KFCFRO CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCN2C3=O)CC1 ZINC000084672225 562748749 /nfs/dbraw/zinc/74/87/49/562748749.db2.gz ZLLJJIVOFQWDEI-UHFFFAOYSA-N 1 0 538.674 2.719 1 10 KFCFRO CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1 ZINC000084672226 562748775 /nfs/dbraw/zinc/74/87/75/562748775.db2.gz GWNRGMWHAPNAQI-UHFFFAOYSA-N 1 0 538.674 2.719 1 10 KFCFRO CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N(C)N(C)C3=O)CC1 ZINC000084688458 562749219 /nfs/dbraw/zinc/74/92/19/562749219.db2.gz YRRXPZLVVWQIKV-UHFFFAOYSA-N 1 0 526.663 2.575 1 10 KFCFRO CCN1C(=O)C2(CCC[N@@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(=O)NC)CC3)C2)C(=O)N1CC ZINC000084688459 562749215 /nfs/dbraw/zinc/74/92/15/562749215.db2.gz LFFPVGSCIPBJQU-UHFFFAOYSA-N 1 0 540.690 2.965 1 10 KFCFRO Nc1cc(CC[C@]2(O)[C@H](O)[C@@H](CO)O[C@@H](Oc3cccc4c3C(=O)C3=C(O)CC(CC5CCCCC5)C=C3C4=O)[C@@H]2O)cc[nH+]1 ZINC000085592424 565147476 /nfs/dbraw/zinc/14/74/76/565147476.db2.gz SXENZLWYYCGQRN-JOAWOGHISA-N 1 0 620.699 2.809 1 10 biogenic,in-vitro KFCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1c(CC(C)C)cccc1C2=O ZINC000085592666 560065706 /nfs/dbraw/zinc/06/57/06/560065706.db2.gz ZFILHWRXMBLVSU-CQTPSRHXSA-N 1 0 522.598 2.616 1 10 biogenic,in-vitro KFCFRO CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c(O)c1C2=O ZINC000085593341 565149499 /nfs/dbraw/zinc/14/94/99/565149499.db2.gz GZJFUKPLPHQOAQ-QVNTXHCKSA-N 1 0 685.726 2.745 1 10 biogenic,in-vitro KFCFRO CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c(O)c1C2=O ZINC000085593416 565149524 /nfs/dbraw/zinc/14/95/24/565149524.db2.gz GSAVZHYJTIXOFG-VHZTVYBSSA-N 1 0 629.662 2.937 1 10 biogenic,in-vitro KFCFRO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000085597202 562753317 /nfs/dbraw/zinc/75/33/17/562753317.db2.gz STUJMJDONFVTGM-UVPWCDRASA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000085665620 562753368 /nfs/dbraw/zinc/75/33/68/562753368.db2.gz DGBFPZUOWZFVHF-YVZLKZSUSA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000095539952 562755420 /nfs/dbraw/zinc/75/54/20/562755420.db2.gz STUJMJDONFVTGM-BPHCAQFESA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([NH+](C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000095539953 562755405 /nfs/dbraw/zinc/75/54/05/562755405.db2.gz STUJMJDONFVTGM-XOFCAOOZSA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000095539954 562755418 /nfs/dbraw/zinc/75/54/18/562755418.db2.gz STUJMJDONFVTGM-RQJOTOFGSA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([NH+](C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000095539955 562755422 /nfs/dbraw/zinc/75/54/22/562755422.db2.gz STUJMJDONFVTGM-VLKUZHLSSA-N 1 0 827.877 2.863 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH2+]Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000095749723 562788793 /nfs/dbraw/zinc/78/87/93/562788793.db2.gz XINGEBYLVICECA-WJIQDEJTSA-N 1 0 617.651 2.860 1 10 KFCFRO CO[C@@H](C)COc1ccc(N2CC[NH+](CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1 ZINC000096900549 562796911 /nfs/dbraw/zinc/79/69/11/562796911.db2.gz ZWJJTHCAVQUSER-SFHVURJKSA-N 1 0 517.594 2.552 1 10 KFCFRO CO[C@H](C)COc1ccc(N2CC[NH+](CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1 ZINC000096900550 562796897 /nfs/dbraw/zinc/79/68/97/562796897.db2.gz ZWJJTHCAVQUSER-GOSISDBHSA-N 1 0 517.594 2.552 1 10 KFCFRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000096910205 562799912 /nfs/dbraw/zinc/79/99/12/562799912.db2.gz DGBFPZUOWZFVHF-ZXVUCYPFSA-N 1 0 827.877 2.863 1 10 KFCFRO C[N@H+](CCOCCNC(=S)NC(=O)C1=CC2=C(O)c3ccccc3C(=O)C2=CC1)Cc1ccccc1 ZINC000100719680 562807276 /nfs/dbraw/zinc/80/72/76/562807276.db2.gz YCNWRAPYXILDFE-DNQXCXABSA-N 1 0 503.624 2.934 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCCCC2)[C@@H](O)[C@H](C)O1 ZINC000105395563 562825165 /nfs/dbraw/zinc/82/51/65/562825165.db2.gz ZOQRUWNFEKLMEX-IMRNUYEUSA-N 1 0 595.645 2.556 1 10 KFCFRO CCS(=O)(=O)N1CCN(c2ccc(C34CC[NH+](CC3)Cc3cc(N5CCN(S(=O)(=O)CC)CC5)ccc34)cc2)CC1 ZINC000114349297 562828110 /nfs/dbraw/zinc/82/81/10/562828110.db2.gz PKEMWWJRFYCMFJ-UHFFFAOYSA-N 1 0 601.839 2.526 1 10 KFCFRO CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC([NH2+]Cc2ccc(O)c(O)c2)CC1 ZINC000141112144 562833487 /nfs/dbraw/zinc/83/34/87/562833487.db2.gz NGPKLJBRHADQRA-PXDATVDWSA-N 1 0 532.682 2.753 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH2+]Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000146374472 562838463 /nfs/dbraw/zinc/83/84/63/562838463.db2.gz HHSHGDYURDDKGB-WOKZMMAISA-N 1 0 619.667 2.652 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH2+]Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000146374680 562838468 /nfs/dbraw/zinc/83/84/68/562838468.db2.gz HHSHGDYURDDKGB-XIKAXZIMSA-N 1 0 619.667 2.652 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCc1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000169339654 562860453 /nfs/dbraw/zinc/86/04/53/562860453.db2.gz HFRYRZWXORGSEU-LKFFLYECSA-N 1 0 617.651 2.642 1 10 KFCFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169346591 562861817 /nfs/dbraw/zinc/86/18/17/562861817.db2.gz XKXLQHGJRMRRLZ-UHFFFAOYSA-N 1 0 604.704 2.689 1 10 KFCFRO Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(CCC[NH+](C)C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000169687800 562865129 /nfs/dbraw/zinc/86/51/29/562865129.db2.gz ZMMZXGLECYSZEP-UHFFFAOYSA-N 1 0 573.624 2.791 1 10 KFCFRO CC(C)[NH+]1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 ZINC000299832076 562885759 /nfs/dbraw/zinc/88/57/59/562885759.db2.gz KOYMOAWXDGVWQC-UHFFFAOYSA-N 1 0 535.670 2.631 1 10 KFCFRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299847567 562889978 /nfs/dbraw/zinc/88/99/78/562889978.db2.gz DGBFPZUOWZFVHF-MXJWGUINSA-N 1 0 827.877 2.863 1 10 KFCFRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299847569 562889987 /nfs/dbraw/zinc/88/99/87/562889987.db2.gz DGBFPZUOWZFVHF-RVJDRCASSA-N 1 0 827.877 2.863 1 10 KFCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1csc(=S)s1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000653861159 562915965 /nfs/dbraw/zinc/91/59/65/562915965.db2.gz PRJBRSQAEBNSLM-SSBZINHOSA-N 1 0 703.769 2.718 1 10 KFCFRO