smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2occ1-c1ccc(O)cc1 ZINC000000621861 557019121 /nfs/dbraw/zinc/01/91/21/557019121.db2.gz KYQZWONCHDNPDP-TZMRYXNNSA-N 0 0 416.382 0.344 40 0 in-vitro HCABRN OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@H]1O ZINC000000642935 560178546 /nfs/dbraw/zinc/17/85/46/560178546.db2.gz OPIFSICVWOWJMJ-SUDMAZQFSA-N 0 0 408.632 0.763 40 0 in-vitro HCABRN O=c1c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2occ1-c1ccc(O)cc1 ZINC000000689734 568462196 /nfs/dbraw/zinc/46/21/96/568462196.db2.gz KYQZWONCHDNPDP-RQUKQETFSA-N 0 0 416.382 0.344 40 0 HCABRN CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C ZINC000000778588 559278871 /nfs/dbraw/zinc/27/88/71/559278871.db2.gz UKNDPKGPQIERCW-UHFFFAOYSA-N 0 0 417.447 0.913 40 0 HCABRN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC(=O)NC(=O)C3)cc2)cc1 ZINC000000783493 559279283 /nfs/dbraw/zinc/27/92/83/559279283.db2.gz MQPYHWHNZRKAQQ-UHFFFAOYSA-N 0 0 423.472 0.443 40 0 HCABRN CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1 ZINC000000849476 559289057 /nfs/dbraw/zinc/28/90/57/559289057.db2.gz NXLXETAEGNHPEC-UHFFFAOYSA-N 0 0 404.290 0.971 40 0 HCABRN COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000000922817 526155698 /nfs/dbraw/zinc/15/56/98/526155698.db2.gz GHKCWFFQTRDXKQ-UHFFFAOYSA-N 0 0 411.505 0.854 40 0 HCABRN CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000000928630 560557396 /nfs/dbraw/zinc/55/73/96/560557396.db2.gz FXFWSZSANUEGDZ-UHFFFAOYSA-N 0 0 401.448 0.904 40 0 HCABRN COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000000928634 560557390 /nfs/dbraw/zinc/55/73/90/560557390.db2.gz NFJSGDSHHKHKEP-UHFFFAOYSA-N 0 0 419.463 0.719 40 0 HCABRN CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000000928639 560557399 /nfs/dbraw/zinc/55/73/99/560557399.db2.gz DXCAXVZXGPPYFG-UHFFFAOYSA-N 0 0 401.448 0.904 40 0 HCABRN COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1 ZINC000000928645 560557403 /nfs/dbraw/zinc/55/74/03/560557403.db2.gz RHNUKCQSPCINHN-UHFFFAOYSA-N 0 0 419.463 0.719 40 0 HCABRN COc1ccc(OC)c(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000000928651 560557376 /nfs/dbraw/zinc/55/73/76/560557376.db2.gz XJGFBQPLBXFLRK-UHFFFAOYSA-N 0 0 404.448 0.963 40 0 HCABRN COC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000000928652 560557400 /nfs/dbraw/zinc/55/74/00/560557400.db2.gz JXECLOUPKVSYIE-UHFFFAOYSA-N 0 0 417.447 0.488 40 0 HCABRN CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000000928657 560557380 /nfs/dbraw/zinc/55/73/80/560557380.db2.gz XZAUWBRXSQQPTI-UHFFFAOYSA-N 0 0 416.463 0.660 40 0 HCABRN CC(C)OC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 ZINC000001057674 569363731 /nfs/dbraw/zinc/36/37/31/569363731.db2.gz CGHYSKVSBCTDMU-OPOADAIRSA-N 0 0 412.421 0.848 40 0 HCABRN Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C ZINC000001222725 560571941 /nfs/dbraw/zinc/57/19/41/560571941.db2.gz SFWHZXFTRDGUQF-UHFFFAOYSA-N 0 0 417.447 0.473 40 0 HCABRN Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C ZINC000001222727 560571945 /nfs/dbraw/zinc/57/19/45/560571945.db2.gz GAASOBZXWOSFNW-UHFFFAOYSA-N 0 0 403.420 0.430 40 0 HCABRN COc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1 ZINC000001325508 560573237 /nfs/dbraw/zinc/57/32/37/560573237.db2.gz CYXKHDMUIUGACM-UHFFFAOYSA-N 0 0 403.420 0.921 40 0 HCABRN O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)NC[C@H]1CCCO1 ZINC000001326083 569049020 /nfs/dbraw/zinc/04/90/20/569049020.db2.gz SZLBYCQFFLKFCF-OAHLLOKOSA-N 0 0 420.495 0.420 40 0 HCABRN O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)NC[C@@H]1CCCO1 ZINC000001326085 569048991 /nfs/dbraw/zinc/04/89/91/569048991.db2.gz SZLBYCQFFLKFCF-HNNXBMFYSA-N 0 0 420.495 0.420 40 0 HCABRN CCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000001328935 560573829 /nfs/dbraw/zinc/57/38/29/560573829.db2.gz OSRINOKVEXUQIX-UHFFFAOYSA-N 0 0 403.526 0.179 40 0 HCABRN O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCCC1 ZINC000001330324 560574122 /nfs/dbraw/zinc/57/41/22/560574122.db2.gz AMEPHZDOIFSCLH-UHFFFAOYSA-N 0 0 416.521 0.999 40 0 HCABRN C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)C1 ZINC000001330332 560574094 /nfs/dbraw/zinc/57/40/94/560574094.db2.gz BEEVLJOYEHPQHB-HNNXBMFYSA-N 0 0 415.537 0.570 40 0 HCABRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)C1 ZINC000001330334 560574132 /nfs/dbraw/zinc/57/41/32/560574132.db2.gz BEEVLJOYEHPQHB-OAHLLOKOSA-N 0 0 415.537 0.570 40 0 HCABRN O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1 ZINC000001330348 560574130 /nfs/dbraw/zinc/57/41/30/560574130.db2.gz UTRVPEIHNZHTEW-UHFFFAOYSA-N 0 0 402.494 0.655 40 0 HCABRN CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)CC1 ZINC000001330362 560574091 /nfs/dbraw/zinc/57/40/91/560574091.db2.gz FFBLTVQGQGUIQV-UHFFFAOYSA-N 0 0 415.537 0.570 40 0 HCABRN O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 ZINC000001330377 560574126 /nfs/dbraw/zinc/57/41/26/560574126.db2.gz YPOOZPCDYLTQAD-UHFFFAOYSA-N 0 0 415.537 0.760 40 0 HCABRN O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 ZINC000001330380 557255900 /nfs/dbraw/zinc/25/59/00/557255900.db2.gz VPDXZQQEKAQLGN-UHFFFAOYSA-N 0 0 423.516 0.628 40 0 HCABRN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 ZINC000001330383 560574120 /nfs/dbraw/zinc/57/41/20/560574120.db2.gz XHKSNELBOPYECX-UHFFFAOYSA-N 0 0 403.526 0.570 40 0 HCABRN CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001341927 560575903 /nfs/dbraw/zinc/57/59/03/560575903.db2.gz NBGXAAAQVCCOEP-UHFFFAOYSA-N 0 0 404.510 0.601 40 0 HCABRN COc1cc(NC(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc(OC)c1 ZINC000001350729 560576732 /nfs/dbraw/zinc/57/67/32/560576732.db2.gz JHMLKZKCYXDFBL-UHFFFAOYSA-N 0 0 407.394 0.972 40 0 HCABRN COC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1 ZINC000001350759 560576751 /nfs/dbraw/zinc/57/67/51/560576751.db2.gz YDRMELXOWJLRPP-UHFFFAOYSA-N 0 0 405.378 0.741 40 0 HCABRN O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000001361404 557257225 /nfs/dbraw/zinc/25/72/25/557257225.db2.gz JZENJPPQHWBXLS-UHFFFAOYSA-N 0 0 414.447 0.902 40 0 HCABRN O=S(=O)(c1cccc2nonc21)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000001361407 560578841 /nfs/dbraw/zinc/57/88/41/560578841.db2.gz JQEXBEOZBQUXSR-UHFFFAOYSA-N 0 0 412.435 0.709 40 0 HCABRN CC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1 ZINC000001363466 560579606 /nfs/dbraw/zinc/57/96/06/560579606.db2.gz WBJPHWOSTMFOTN-AWEZNQCLSA-N 0 0 417.553 0.862 40 0 HCABRN CC(C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1 ZINC000001363467 560579583 /nfs/dbraw/zinc/57/95/83/560579583.db2.gz WBJPHWOSTMFOTN-CQSZACIVSA-N 0 0 417.553 0.862 40 0 HCABRN CC1(C)C[C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1 ZINC000001367511 557257415 /nfs/dbraw/zinc/25/74/15/557257415.db2.gz FVGLWZCHWVFUPJ-AWEZNQCLSA-N 0 0 418.537 0.943 40 0 HCABRN CC1(C)C[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1 ZINC000001367513 557257538 /nfs/dbraw/zinc/25/75/38/557257538.db2.gz FVGLWZCHWVFUPJ-CQSZACIVSA-N 0 0 418.537 0.943 40 0 HCABRN O=C(Nc1nnn(CCOc2nonc2NC(=O)C(F)(F)F)n1)C(F)(F)F ZINC000001437099 560728596 /nfs/dbraw/zinc/72/85/96/560728596.db2.gz BBDLMAWBPSBLGG-UHFFFAOYSA-N 0 0 404.187 0.137 40 0 HCABRN O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000001439781 560583282 /nfs/dbraw/zinc/58/32/82/560583282.db2.gz PLHBYRHQPMWRMH-KRWDZBQOSA-N 0 0 401.492 0.979 40 0 HCABRN O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000001439782 560583247 /nfs/dbraw/zinc/58/32/47/560583247.db2.gz PLHBYRHQPMWRMH-QGZVFWFLSA-N 0 0 401.492 0.979 40 0 HCABRN O=C([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1CCC(c2ccccc2)(c2ccccc2)CC1 ZINC000001557189 557272165 /nfs/dbraw/zinc/27/21/65/557272165.db2.gz MTPGWRRMPFFFOU-CGXNFDGLSA-N 0 0 415.486 0.031 40 0 HCABRN CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000001582675 557274129 /nfs/dbraw/zinc/27/41/29/557274129.db2.gz ONQOSLXEHJWXGZ-GCDPNZCJSA-N 0 0 403.332 0.225 40 0 HCABRN COC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C(=O)c1ccc(OC)cc1 ZINC000001588954 557274815 /nfs/dbraw/zinc/27/48/15/557274815.db2.gz MIDMJPVYWGCHQL-UHFFFAOYSA-N 0 0 416.415 0.941 40 0 HCABRN O=C1C(=O)N(c2ccccc2)C(=O)N1CCN1C(=O)C(=O)N(c2ccccc2)C1=O ZINC000001609195 557275838 /nfs/dbraw/zinc/27/58/38/557275838.db2.gz BSRVPNADQPOOLH-UHFFFAOYSA-N 0 0 406.354 0.977 40 0 HCABRN COC(=O)C(=O)[C@@H](C(=O)C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000001630998 557277468 /nfs/dbraw/zinc/27/74/68/557277468.db2.gz XFWBWXDIZWVLPW-CQSZACIVSA-N 0 0 421.365 0.034 40 0 HCABRN Cc1ccc(-n2c(=O)c3nn4c(nn3c2=O)c(=O)n(-c2ccc(C)cc2)c4=O)cc1 ZINC000001643085 557278271 /nfs/dbraw/zinc/27/82/71/557278271.db2.gz WRJFILRNOGVZME-UHFFFAOYSA-N 0 0 402.370 0.059 40 0 HCABRN CNS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NC)cc2)cc1 ZINC000001664664 557279158 /nfs/dbraw/zinc/27/91/58/557279158.db2.gz NXLDNIRJEDXUFI-UHFFFAOYSA-N 0 0 400.478 0.961 40 0 HCABRN O=C([O-])C[NH2+]CNc1ccc(S(=O)(=O)c2ccc(NC[NH2+]CC(=O)[O-])cc2)cc1 ZINC000001671923 557279798 /nfs/dbraw/zinc/27/97/98/557279798.db2.gz PVHJGQWBEKGIBX-UHFFFAOYSA-N 0 0 422.463 0.607 40 0 HCABRN Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc(Cl)cc2)n1 ZINC000001675223 557280164 /nfs/dbraw/zinc/28/01/64/557280164.db2.gz XQGREBVLUUSQLF-XQCUEUFKSA-N 0 0 423.882 0.966 40 0 HCABRN Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc(F)cc2)n1 ZINC000001685082 557280737 /nfs/dbraw/zinc/28/07/37/557280737.db2.gz PQMWZKYSCWXGOB-XQCUEUFKSA-N 0 0 407.427 0.451 40 0 HCABRN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000001728288 557283255 /nfs/dbraw/zinc/28/32/55/557283255.db2.gz LVVMAWALIQDUMJ-KRWDZBQOSA-N 0 0 406.460 0.879 40 0 HCABRN NS(=O)(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002065597 557305573 /nfs/dbraw/zinc/30/55/73/557305573.db2.gz RJUBNCJSWRNABO-UHFFFAOYSA-N 0 0 403.869 0.904 40 0 HCABRN O=C1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000002097389 574411789 /nfs/dbraw/zinc/41/17/89/574411789.db2.gz DEMKZLAVQYISIA-BHBQBRIKSA-N 0 0 418.398 0.277 40 0 endogenous,in-man HCABRN O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000002097391 574411803 /nfs/dbraw/zinc/41/18/03/574411803.db2.gz DEMKZLAVQYISIA-KKPFLKIHSA-N 0 0 418.398 0.277 40 0 endogenous,in-man HCABRN COc1ccc(CC(=O)c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)cc1 ZINC000002115109 560584456 /nfs/dbraw/zinc/58/44/56/560584456.db2.gz CEMYFOBDFXVOKV-ZPAWYTMASA-N 0 0 420.414 0.005 40 0 HCABRN CN(C(=S)SC(=S)N(C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000002404738 557704730 /nfs/dbraw/zinc/70/47/30/557704730.db2.gz WVXLIEVLJFIFAF-NXEZZACHSA-N 0 0 416.637 0.527 40 0 HCABRN O=c1cc(-c2ccccc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 ZINC000002566201 569024450 /nfs/dbraw/zinc/02/44/50/569024450.db2.gz 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40 0 HCABRN CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000008180924 557774450 /nfs/dbraw/zinc/77/44/50/557774450.db2.gz RNQZKGLFGWFQBO-UHFFFAOYSA-N 0 0 401.441 0.732 40 0 HCABRN NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000008196552 557775194 /nfs/dbraw/zinc/77/51/94/557775194.db2.gz ITWCBPQIFVMLAN-UHFFFAOYSA-N 0 0 419.459 0.824 40 0 HCABRN COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1 ZINC000008253852 291177568 /nfs/dbraw/zinc/17/75/68/291177568.db2.gz DHOPDNJOSIPNRM-RAUXBKROSA-N 0 0 413.478 0.919 40 0 biogenic,in-vitro HCABRN O=C([C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1)N1CCOCC1 ZINC000008298053 291185393 /nfs/dbraw/zinc/18/53/93/291185393.db2.gz JWVBLEKXBOYHHP-KSZLIROESA-N 0 0 403.527 0.999 40 0 biogenic,in-vitro HCABRN O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008298781 291184187 /nfs/dbraw/zinc/18/41/87/291184187.db2.gz OGTKUMRZFUCVFE-JQHSSLGASA-N 0 0 413.478 0.568 40 0 biogenic,in-vitro 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0 HCABRN COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 ZINC000008454349 568938284 /nfs/dbraw/zinc/93/82/84/568938284.db2.gz JKAWOKSLICFPGG-QVPJOYLDSA-N 0 0 424.482 0.901 40 0 HCABRN COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12 ZINC000008454865 568501159 /nfs/dbraw/zinc/50/11/59/568501159.db2.gz QFXMLIDGVLULSP-QVPJOYLDSA-N 0 0 424.482 0.901 40 0 HCABRN COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1C(=O)N1CCCCC1 ZINC000008560580 569341753 /nfs/dbraw/zinc/34/17/53/569341753.db2.gz KUYDVSBGTBABIV-UHFFFAOYSA-N 0 0 411.524 0.932 40 0 HCABRN Cc1ccccc1C(=O)NCc1nn(CC(=O)N2CCN(C)CC2)c(=S)n1C ZINC000008570966 569341794 /nfs/dbraw/zinc/34/17/94/569341794.db2.gz FATBTMNEQDZHIO-UHFFFAOYSA-N 0 0 402.524 0.964 40 0 HCABRN COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H]2O)cc1 ZINC000008624367 291179906 /nfs/dbraw/zinc/17/99/06/291179906.db2.gz CWAMPRQIMNJYGW-IZZBFERCSA-N 0 0 414.458 0.621 40 0 biogenic,in-vitro HCABRN 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291185391 /nfs/dbraw/zinc/18/53/91/291185391.db2.gz AAKBPNDAKRJQCJ-BSPHMWTBSA-N 0 0 419.503 0.601 40 0 biogenic,in-vitro HCABRN O=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]21)N1CCOCC1 ZINC000008636492 291185365 /nfs/dbraw/zinc/18/53/65/291185365.db2.gz URMGSPUAVKVQGD-QCODTGAPSA-N 0 0 411.911 0.372 40 0 biogenic,in-vitro HCABRN CN(C)c1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)N2CCOCC2)C[C@@H](O)[C@@H]3O)cc1 ZINC000008636496 291175129 /nfs/dbraw/zinc/17/51/29/291175129.db2.gz KCTMLTOAPAULAH-FLXSYLCISA-N 0 0 420.535 0.605 40 0 biogenic,in-vitro HCABRN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000008642392 557798271 /nfs/dbraw/zinc/79/82/71/557798271.db2.gz LVVMAWALIQDUMJ-QGZVFWFLSA-N 0 0 406.460 0.879 40 0 HCABRN O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCCC1 ZINC000008643401 291183764 /nfs/dbraw/zinc/18/37/64/291183764.db2.gz RXVYPUBZXKUPNO-HDEZJCGLSA-N 0 0 418.899 0.120 40 0 biogenic,in-vitro HCABRN 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O=C(c1ccno1)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12 ZINC000604381876 568489278 /nfs/dbraw/zinc/48/92/78/568489278.db2.gz SLJIRLPFHWBQSY-CQSZACIVSA-N 0 0 400.410 0.865 40 0 biogenic,in-vitro HCABRN CCCS(=O)(=O)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12 ZINC000604381879 568489259 /nfs/dbraw/zinc/48/92/59/568489259.db2.gz SQYJQIYLVJOUMO-OAHLLOKOSA-N 0 0 411.499 0.777 40 0 biogenic,in-vitro HCABRN COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)cc1 ZINC000604381881 568489210 /nfs/dbraw/zinc/48/92/10/568489210.db2.gz SSIORZFQRQAHTI-RTYCURFASA-N 0 0 405.451 0.771 40 0 biogenic,in-vitro HCABRN O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(C(=O)N3CCOCC3)C2)C1 ZINC000604381883 568489212 /nfs/dbraw/zinc/48/92/12/568489212.db2.gz STKBRDAWYZJBSF-MRXNPFEDSA-N 0 0 418.469 0.489 40 0 biogenic,in-vitro HCABRN COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4cncn4C)C3)C2)cc1 ZINC000604381932 568489317 /nfs/dbraw/zinc/48/93/17/568489317.db2.gz VUQMVBQNTHQJHZ-LJQANCHMSA-N 0 0 411.506 0.840 40 0 biogenic,in-vitro HCABRN O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CN(C(=O)N3CCOCC3)C2)C1 ZINC000604381959 568489239 /nfs/dbraw/zinc/48/92/39/568489239.db2.gz WQZFHKVVHCCVEC-GOSISDBHSA-N 0 0 415.494 0.742 40 0 biogenic,in-vitro HCABRN COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4cncn4C)C3)C2)c1 ZINC000604382290 568489571 /nfs/dbraw/zinc/48/95/71/568489571.db2.gz NJQVOGWYYJLOIZ-LJQANCHMSA-N 0 0 411.506 0.840 40 0 biogenic,in-vitro HCABRN COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)c4ccno4)C3)C2)c1 ZINC000604382417 568489568 /nfs/dbraw/zinc/48/95/68/568489568.db2.gz RPAUIVGGGGSZFW-MRXNPFEDSA-N 0 0 412.446 0.735 40 0 biogenic,in-vitro HCABRN CCCS(=O)(=O)N1CC2(C1)CN(C(=O)c1cccc(OC)c1)C[C@@H]1COCCN12 ZINC000604382593 568489535 /nfs/dbraw/zinc/48/95/35/568489535.db2.gz UAPZVXRRUQCZMK-QGZVFWFLSA-N 0 0 423.535 0.646 40 0 biogenic,in-vitro HCABRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C=Cc1ccco1)C(=O)[O-] ZINC000644163641 560716237 /nfs/dbraw/zinc/71/62/37/560716237.db2.gz YRRMONTXURLKSJ-CYSIVNQBSA-N 0 0 407.471 0.656 40 0 HCABRN