smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCN2CCOCC2)c1=N ZINC000002701679 556122673 /nfs/dbraw/zinc/12/26/73/556122673.db2.gz GDGAUFNLBATHBI-UHFFFAOYSA-N 0 0 426.477 -0.163 50 5 IBBARN COCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000002701724 556122654 /nfs/dbraw/zinc/12/26/54/556122654.db2.gz ZNQCJEDOXCGIQF-UHFFFAOYSA-N 0 0 426.477 -0.163 50 5 IBBARN O=c1oc2cc(S(=O)(=O)NCCO)ccc2c2ccc(S(=O)(=O)NCCO)cc12 ZINC000002716154 555801785 /nfs/dbraw/zinc/80/17/85/555801785.db2.gz WLEVQMROVQRLRF-UHFFFAOYSA-N 0 0 442.471 -0.513 50 5 IBBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-] ZINC000003322856 569446048 /nfs/dbraw/zinc/44/60/48/569446048.db2.gz DBEYYPVOODXDOO-UHFFFAOYSA-N 0 0 445.431 -0.033 50 5 IBBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003428578 562935703 /nfs/dbraw/zinc/93/57/03/562935703.db2.gz UFLVJGXSWYUJKX-SECBINFHSA-N 0 0 425.375 -0.963 50 5 IBBARN Cc1nn(CC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c(C)c1[N+](=O)[O-] ZINC000003443395 569451287 /nfs/dbraw/zinc/45/12/87/569451287.db2.gz JKNDMXQJFZQPLQ-UHFFFAOYSA-N 0 0 436.425 -0.067 50 5 IBBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003449941 562935991 /nfs/dbraw/zinc/93/59/91/562935991.db2.gz ZHIIBXNVTFDECO-SNVBAGLBSA-N 0 0 439.402 -0.573 50 5 IBBARN CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005313286 556763170 /nfs/dbraw/zinc/76/31/70/556763170.db2.gz PLEFCPSBYKPRMV-UHFFFAOYSA-N 0 0 427.421 -0.034 50 5 IBBARN CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O ZINC000006287830 536322838 /nfs/dbraw/zinc/32/28/38/536322838.db2.gz IIAROGNFJBISAY-OXQOHEQNSA-N 0 0 445.432 -0.113 50 5 IBBARN CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O ZINC000006287834 536322623 /nfs/dbraw/zinc/32/26/23/536322623.db2.gz IIAROGNFJBISAY-UZLBHIALSA-N 0 0 445.432 -0.113 50 5 IBBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O ZINC000008708760 569470763 /nfs/dbraw/zinc/47/07/63/569470763.db2.gz OXKDFEZGTGHWQP-KRWDZBQOSA-N 0 0 439.450 -0.534 50 5 IBBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O ZINC000008708761 569470757 /nfs/dbraw/zinc/47/07/57/569470757.db2.gz OXKDFEZGTGHWQP-QGZVFWFLSA-N 0 0 439.450 -0.534 50 5 IBBARN Cn1c2nc(N3CCOCC3)n(C[C@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000008816611 569290801 /nfs/dbraw/zinc/29/08/01/569290801.db2.gz TVUNDGKHELDVMJ-ZDUSSCGKSA-N 0 0 446.420 -0.392 50 5 IBBARN Cn1c2nc(N3CCOCC3)n(C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000008816612 569290775 /nfs/dbraw/zinc/29/07/75/569290775.db2.gz TVUNDGKHELDVMJ-CYBMUJFWSA-N 0 0 446.420 -0.392 50 5 IBBARN Cn1c2nc(NCCCO)n(C[C@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000008926254 569487256 /nfs/dbraw/zinc/48/72/56/569487256.db2.gz RZSIAPIRKRKYBY-LBPRGKRZSA-N 0 0 434.409 -0.434 50 5 IBBARN Cn1c2nc(NCCCO)n(C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000008926255 569487218 /nfs/dbraw/zinc/48/72/18/569487218.db2.gz RZSIAPIRKRKYBY-GFCCVEGCSA-N 0 0 434.409 -0.434 50 5 IBBARN Cn1c2ncn(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c(=O)n(C)c1=O ZINC000009089219 132302446 /nfs/dbraw/zinc/30/24/46/132302446.db2.gz BGZYPADYURYJQJ-UHFFFAOYSA-N 0 0 427.421 -0.309 50 5 biogenic IBBARN Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1[N+](=O)[O-] ZINC000009120695 569503962 /nfs/dbraw/zinc/50/39/62/569503962.db2.gz FBLPCGVCUOOQBS-UHFFFAOYSA-N 0 0 430.377 -0.168 50 5 IBBARN COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C ZINC000009127742 569505275 /nfs/dbraw/zinc/50/52/75/569505275.db2.gz NPWPJHOFLBFVOR-UHFFFAOYSA-N 0 0 439.410 -0.102 50 5 IBBARN Cc1nn(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1[N+](=O)[O-] ZINC000009128023 562967599 /nfs/dbraw/zinc/96/75/99/562967599.db2.gz QWPNUHYCPMXRAN-UHFFFAOYSA-N 0 0 439.450 -0.042 50 5 IBBARN Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1 ZINC000009335188 569523272 /nfs/dbraw/zinc/52/32/72/569523272.db2.gz PKYTVIVQORTOCK-UHFFFAOYSA-N 0 0 430.377 -0.168 50 5 IBBARN O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009489725 562971908 /nfs/dbraw/zinc/97/19/08/562971908.db2.gz VSLPBKNLYPSHRF-MRXNPFEDSA-N 0 0 449.445 -0.231 50 5 IBBARN O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009489726 562971941 /nfs/dbraw/zinc/97/19/41/562971941.db2.gz VSLPBKNLYPSHRF-INIZCTEOSA-N 0 0 449.445 -0.231 50 5 IBBARN O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009489727 569540004 /nfs/dbraw/zinc/54/00/04/569540004.db2.gz WMPPXEUIGASYCH-MRXNPFEDSA-N 0 0 449.445 -0.231 50 5 IBBARN O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009489728 569540001 /nfs/dbraw/zinc/54/00/01/569540001.db2.gz WMPPXEUIGASYCH-INIZCTEOSA-N 0 0 449.445 -0.231 50 5 IBBARN Cn1c2ncn(CC(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2c(=O)n(C)c1=O ZINC000009493866 569540815 /nfs/dbraw/zinc/54/08/15/569540815.db2.gz MUTBOURMQXLAOP-UHFFFAOYSA-N 0 0 431.361 -0.048 50 5 IBBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CCS(=O)(=O)C1 ZINC000009510079 562972644 /nfs/dbraw/zinc/97/26/44/562972644.db2.gz UFLVJGXSWYUJKX-VIFPVBQESA-N 0 0 425.375 -0.963 50 5 IBBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CCS(=O)(=O)C1 ZINC000009510146 562972634 /nfs/dbraw/zinc/97/26/34/562972634.db2.gz ZHIIBXNVTFDECO-JTQLQIEISA-N 0 0 439.402 -0.573 50 5 IBBARN CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009510274 569542714 /nfs/dbraw/zinc/54/27/14/569542714.db2.gz FYCPWVYGMXLVFK-LLVKDONJSA-N 0 0 434.448 -0.199 50 5 IBBARN CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000009510275 569542699 /nfs/dbraw/zinc/54/26/99/569542699.db2.gz FYCPWVYGMXLVFK-NSHDSACASA-N 0 0 434.448 -0.199 50 5 IBBARN CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1 ZINC000009512130 569542914 /nfs/dbraw/zinc/54/29/14/569542914.db2.gz QLCSKGPIOKHTMP-SECBINFHSA-N 0 0 431.427 -0.308 50 5 IBBARN CCNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1 ZINC000009512131 569542937 /nfs/dbraw/zinc/54/29/37/569542937.db2.gz QLCSKGPIOKHTMP-VIFPVBQESA-N 0 0 431.427 -0.308 50 5 IBBARN O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009600332 569551471 /nfs/dbraw/zinc/55/14/71/569551471.db2.gz JAFAFXGFWXEKHT-HNNXBMFYSA-N 0 0 438.418 -0.033 50 5 IBBARN O=C(NCc1ccco1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009600333 569551472 /nfs/dbraw/zinc/55/14/72/569551472.db2.gz JAFAFXGFWXEKHT-OAHLLOKOSA-N 0 0 438.418 -0.033 50 5 IBBARN Cn1c(N)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(C)c1=O ZINC000009780493 132244293 /nfs/dbraw/zinc/24/42/93/132244293.db2.gz XYGFILLUHLVZSZ-UHFFFAOYSA-N 0 0 447.404 -0.549 50 5 IBBARN Cn1c(N)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c(=O)n(C)c1=O ZINC000009955343 569151181 /nfs/dbraw/zinc/15/11/81/569151181.db2.gz VMIGLZZHIABDQX-UHFFFAOYSA-N 0 0 440.390 -0.982 50 5 IBBARN CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012427885 523928913 /nfs/dbraw/zinc/92/89/13/523928913.db2.gz XFDGMNOQLVFOFP-UHFFFAOYSA-N 0 0 441.448 -0.023 50 5 IBBARN O=C(N[C@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1 ZINC000012428300 527011689 /nfs/dbraw/zinc/01/16/89/527011689.db2.gz FAPQBDTZVKXGLK-STQMWFEESA-N 0 0 441.443 -0.324 50 5 IBBARN O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1 ZINC000012428302 526875042 /nfs/dbraw/zinc/87/50/42/526875042.db2.gz FAPQBDTZVKXGLK-BETUJISGSA-N 0 0 441.443 -0.324 50 5 IBBARN O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1 ZINC000012428303 526875931 /nfs/dbraw/zinc/87/59/31/526875931.db2.gz FAPQBDTZVKXGLK-CHWSQXEVSA-N 0 0 441.443 -0.324 50 5 IBBARN COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c([N+](=O)[O-])nc2c1n(C)c(=O)n(C)c2=O ZINC000012783783 522176540 /nfs/dbraw/zinc/17/65/40/522176540.db2.gz QUFUSEIPVHXYEX-LBPRGKRZSA-N 0 0 447.404 -0.007 50 5 IBBARN COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1c([N+](=O)[O-])nc2c1n(C)c(=O)n(C)c2=O ZINC000012783788 522177283 /nfs/dbraw/zinc/17/72/83/522177283.db2.gz QUFUSEIPVHXYEX-GFCCVEGCSA-N 0 0 447.404 -0.007 50 5 IBBARN CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC000012851472 520599241 /nfs/dbraw/zinc/59/92/41/520599241.db2.gz HGBQENMKTHKCJK-UHFFFAOYSA-N 0 0 439.450 -0.242 50 5 IBBARN CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000012896414 523100961 /nfs/dbraw/zinc/10/09/61/523100961.db2.gz UVCZLFMXOLRPFX-USNOLKROSA-N 0 0 447.440 -0.781 50 5 biogenic IBBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)CN1CCCC1=O ZINC000012948102 568871467 /nfs/dbraw/zinc/87/14/67/568871467.db2.gz IXVXMRIEFWASCJ-UHFFFAOYSA-N 0 0 440.796 -0.214 50 5 IBBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000015277973 563017769 /nfs/dbraw/zinc/01/77/69/563017769.db2.gz CPWOPACCQRGWJB-GFCCVEGCSA-N 0 0 427.435 -0.109 50 5 IBBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@H]1CCS(=O)(=O)C1 ZINC000015277974 563017740 /nfs/dbraw/zinc/01/77/40/563017740.db2.gz CPWOPACCQRGWJB-LBPRGKRZSA-N 0 0 427.435 -0.109 50 5 IBBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000024096944 557395756 /nfs/dbraw/zinc/39/57/56/557395756.db2.gz NTFBQMXSNZIQCI-UHFFFAOYSA-N 0 0 437.478 -0.193 50 5 IBBARN CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000024748245 557132856 /nfs/dbraw/zinc/13/28/56/557132856.db2.gz NTKRQTQTFVBUDH-LLVKDONJSA-N 0 0 445.475 -0.026 50 5 IBBARN CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000024748249 557132875 /nfs/dbraw/zinc/13/28/75/557132875.db2.gz NTKRQTQTFVBUDH-NSHDSACASA-N 0 0 445.475 -0.026 50 5 IBBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3nncn3C)CC2)cc1[N+](=O)[O-] ZINC000032803538 556366592 /nfs/dbraw/zinc/36/65/92/556366592.db2.gz RNNWPAUEYCGRBN-UHFFFAOYSA-N 0 0 439.454 -0.052 50 5 IBBARN C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000032935728 556678519 /nfs/dbraw/zinc/67/85/19/556678519.db2.gz DAAFCCGFEJFGGP-LBPRGKRZSA-N 0 0 436.512 -0.156 50 5 IBBARN C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000032935729 556678555 /nfs/dbraw/zinc/67/85/55/556678555.db2.gz DAAFCCGFEJFGGP-GFCCVEGCSA-N 0 0 436.512 -0.156 50 5 IBBARN CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000036369721 569088434 /nfs/dbraw/zinc/08/84/34/569088434.db2.gz UVCZLFMXOLRPFX-KJNZLNQQSA-N 0 0 447.440 -0.781 50 5 biogenic IBBARN CC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 ZINC000040122886 569489622 /nfs/dbraw/zinc/48/96/22/569489622.db2.gz LATGSGPUFMRYHG-LLVKDONJSA-N 0 0 434.496 -0.003 50 5 IBBARN CC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 ZINC000040122887 569489654 /nfs/dbraw/zinc/48/96/54/569489654.db2.gz LATGSGPUFMRYHG-NSHDSACASA-N 0 0 434.496 -0.003 50 5 IBBARN CN1CCN(S(=O)(=O)c2ccc(N3CC[C@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1 ZINC000072310952 557332983 /nfs/dbraw/zinc/33/29/83/557332983.db2.gz CEIKWBAOTZPQLT-AWEZNQCLSA-N 0 0 428.511 -0.042 50 5 IBBARN CN1CCN(S(=O)(=O)c2ccc(N3CC[C@@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1 ZINC000072310953 556576940 /nfs/dbraw/zinc/57/69/40/556576940.db2.gz CEIKWBAOTZPQLT-CQSZACIVSA-N 0 0 428.511 -0.042 50 5 IBBARN CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)CO)CC3)c([N+](=O)[O-])c2)CC1 ZINC000089382735 568921517 /nfs/dbraw/zinc/92/15/17/568921517.db2.gz VPGAONSYVZZVSX-UHFFFAOYSA-N 0 0 427.483 -0.828 50 5 IBBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000095349819 569361808 /nfs/dbraw/zinc/36/18/08/569361808.db2.gz RHDCAMJGZDDWOE-UHFFFAOYSA-N 0 0 447.539 -0.298 50 5 IBBARN Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O ZINC000095977934 569377779 /nfs/dbraw/zinc/37/77/79/569377779.db2.gz KDYNXFOYFUUNCV-BQFCYCMXSA-N 0 0 446.416 -0.543 50 5 IBBARN Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O ZINC000095977936 569377714 /nfs/dbraw/zinc/37/77/14/569377714.db2.gz KDYNXFOYFUUNCV-RYRKJORJSA-N 0 0 446.416 -0.543 50 5 IBBARN O=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O ZINC000100026249 557202218 /nfs/dbraw/zinc/20/22/18/557202218.db2.gz HZSWLACSLSQLNJ-UHFFFAOYSA-N 0 0 432.346 -0.489 50 5 IBBARN Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O ZINC000108364873 557542753 /nfs/dbraw/zinc/54/27/53/557542753.db2.gz KDYNXFOYFUUNCV-JZXOWHBKSA-N 0 0 446.416 -0.543 50 5 IBBARN 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