smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(Cl)[n-]c1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000095939762 526671715 /nfs/dbraw/zinc/67/17/15/526671715.db2.gz GUEURNGNELQFLR-UHFFFAOYSA-N -1 3 426.838 1.083 50 5 IDBAHM CC(C)[C@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2)N1CCOCC1 ZINC000040040795 569483497 /nfs/dbraw/zinc/48/34/97/569483497.db2.gz QOMIVTNJEFNPNB-HNNXBMFYSA-N -1 3 429.495 1.391 50 5 IDBAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[n-]c1=O ZINC000009508306 569542277 /nfs/dbraw/zinc/54/22/77/569542277.db2.gz DBWJAFAVVSMEMV-UHFFFAOYSA-N -1 3 439.428 1.520 50 5 IDBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=c2ccc(S(=O)(=O)N3CCCC3)c[nH]2)cc1 ZINC000032093350 569459700 /nfs/dbraw/zinc/45/97/00/569459700.db2.gz ZRTPTLADDUOVOQ-UHFFFAOYSA-N -1 3 427.464 1.080 50 5 IDBAHM COc1cccc2c([O-])c3c(=O)cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc-3oc12 ZINC000009047664 569498470 /nfs/dbraw/zinc/49/84/70/569498470.db2.gz SUGUHSDLYHDSFE-LLVKDONJSA-N -1 3 433.438 1.343 50 5 IDBAHM COc1cccc2c(=O)c3c([O-])cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3oc12 ZINC000009047664 569498471 /nfs/dbraw/zinc/49/84/71/569498471.db2.gz SUGUHSDLYHDSFE-LLVKDONJSA-N -1 3 433.438 1.343 50 5 IDBAHM COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000013856682 556745765 /nfs/dbraw/zinc/74/57/65/556745765.db2.gz CLWRZRXOABYBOB-HNNXBMFYSA-N -1 3 441.396 1.523 50 5 IDBAHM COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000013856681 556746072 /nfs/dbraw/zinc/74/60/72/556746072.db2.gz MFXVKKJWVCYDEY-OAHLLOKOSA-N -1 3 441.396 1.523 50 5 IDBAHM COc1cc(CNC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2n1 ZINC000253418204 569266591 /nfs/dbraw/zinc/26/65/91/569266591.db2.gz MEJJDSIVQXYNQG-UHFFFAOYSA-N -1 3 430.442 1.746 50 5 IDBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCCOC)nn1C ZINC000096203481 569386298 /nfs/dbraw/zinc/38/62/98/569386298.db2.gz ZEBYXWZFEFQCSN-UHFFFAOYSA-N -1 3 441.466 1.185 50 5 IDBAHM Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000013856672 556745896 /nfs/dbraw/zinc/74/58/96/556745896.db2.gz LRYUNZRUIKCBLF-INIZCTEOSA-N -1 3 425.397 1.823 50 5 IDBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC(C)C)nn1C ZINC000096291792 569391166 /nfs/dbraw/zinc/39/11/66/569391166.db2.gz MJOHJVPWRCJCMQ-UHFFFAOYSA-N -1 3 425.467 1.947 50 5 IDBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2C1 ZINC000245329025 569503475 /nfs/dbraw/zinc/50/34/75/569503475.db2.gz WUUBSLFGDOAHAQ-XXBNENTESA-N -1 3 449.467 1.741 50 5 IDBAHM NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[n-]2)c1 ZINC000096012703 569380117 /nfs/dbraw/zinc/38/01/17/569380117.db2.gz ZFPNCRNNAZJSQL-UHFFFAOYSA-N -1 3 445.413 1.428 50 5 IDBAHM NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[n-]c(-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000096012703 569380118 /nfs/dbraw/zinc/38/01/18/569380118.db2.gz ZFPNCRNNAZJSQL-UHFFFAOYSA-N -1 3 445.413 1.428 50 5 IDBAHM COCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)C)n(C)n1 ZINC000096203463 569386368 /nfs/dbraw/zinc/38/63/68/569386368.db2.gz NUUSXRJCZCBONK-UHFFFAOYSA-N -1 3 441.466 1.184 50 5 IDBAHM COc1cccc2c([O-])c3c(=O)cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc-3oc12 ZINC000009047667 569498500 /nfs/dbraw/zinc/49/85/00/569498500.db2.gz SUGUHSDLYHDSFE-NSHDSACASA-N -1 3 433.438 1.343 50 5 IDBAHM COc1cccc2c(=O)c3c([O-])cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc3oc12 ZINC000009047667 569498501 /nfs/dbraw/zinc/49/85/01/569498501.db2.gz SUGUHSDLYHDSFE-NSHDSACASA-N -1 3 433.438 1.343 50 5 IDBAHM Cc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010490706 569582589 /nfs/dbraw/zinc/58/25/89/569582589.db2.gz HJKPHKBMPQQSHO-UHFFFAOYSA-N -1 3 444.447 1.068 50 5 IDBAHM COc1ccc2oc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc(=O)c-3c([O-])c2c1 ZINC000013655118 556546082 /nfs/dbraw/zinc/54/60/82/556546082.db2.gz QDDJXNFQJSBRPX-LLVKDONJSA-N -1 3 433.438 1.343 50 5 biogenic IDBAHM COc1ccc2oc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc([O-])c3c(=O)c2c1 ZINC000013655118 556546086 /nfs/dbraw/zinc/54/60/86/556546086.db2.gz QDDJXNFQJSBRPX-LLVKDONJSA-N -1 3 433.438 1.343 50 5 biogenic IDBAHM COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000013856680 556745832 /nfs/dbraw/zinc/74/58/32/556745832.db2.gz MFXVKKJWVCYDEY-HNNXBMFYSA-N -1 3 441.396 1.523 50 5 IDBAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(F)cc1 ZINC000013856679 556746252 /nfs/dbraw/zinc/74/62/52/556746252.db2.gz KVTZOJSBMKWDEQ-CQSZACIVSA-N -1 3 429.360 1.653 50 5 IDBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000010680034 557000676 /nfs/dbraw/zinc/00/06/76/557000676.db2.gz PUFXLXSAEYRAHJ-UHFFFAOYSA-N -1 3 431.517 1.788 50 5 IDBAHM COc1cccc(-c2noc3c([O-])n(-c4ccc([N+](=O)[O-])cc4OC)c(O)c23)c1OC ZINC000102557421 557359017 /nfs/dbraw/zinc/35/90/17/557359017.db2.gz LULKPPQXBCOLNF-CRAIPNDOSA-N -1 3 427.369 1.913 50 5 IDBAHM C[C@@](O)(CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl ZINC000253418688 569266683 /nfs/dbraw/zinc/26/66/83/569266683.db2.gz ZQGWLLIFSJFBEA-QGZVFWFLSA-N -1 3 427.866 1.550 50 5 IDBAHM O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N[N-]S(=O)(=O)c1ccccc1F ZINC000013134875 569311380 /nfs/dbraw/zinc/31/13/80/569311380.db2.gz JZSGTENORXCTPK-UHFFFAOYSA-N -1 3 444.466 1.824 50 5 IDBAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)cc1 ZINC000012767329 524692084 /nfs/dbraw/zinc/69/20/84/524692084.db2.gz ANCYFUHSBWZJEI-UHFFFAOYSA-N -1 3 436.490 1.519 50 5 IDBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]23)c(OC)c1 ZINC000101251615 557265112 /nfs/dbraw/zinc/26/51/12/557265112.db2.gz ONUKRBYQSGVVLA-AEFFLSMTSA-N -1 3 427.369 1.913 50 5 IDBAHM COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc(OC)c3OC)c2c1O ZINC000104136554 557451189 /nfs/dbraw/zinc/45/11/89/557451189.db2.gz VIMZKSWSPLNAGX-YJBOKZPZSA-N -1 3 427.369 1.913 50 5 IDBAHM Cc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000003083541 569439915 /nfs/dbraw/zinc/43/99/15/569439915.db2.gz JAKYHNNWOUCNSC-UHFFFAOYSA-N -1 3 444.447 1.068 50 5 IDBAHM CC(C)[C@@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2)N1CCOCC1 ZINC000040040794 569483542 /nfs/dbraw/zinc/48/35/42/569483542.db2.gz QOMIVTNJEFNPNB-OAHLLOKOSA-N -1 3 429.495 1.391 50 5 IDBAHM Cc1cc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C ZINC000009562379 562973301 /nfs/dbraw/zinc/97/33/01/562973301.db2.gz KJIMAYVJIVDQFM-UHFFFAOYSA-N -1 3 426.385 1.397 50 5 IDBAHM O=C(c1cc(=O)[n-]c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000096006677 569379495 /nfs/dbraw/zinc/37/94/95/569379495.db2.gz CFVCTLHQBJRSAH-UHFFFAOYSA-N -1 3 426.838 1.083 50 5 IDBAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc([N+](=O)[O-])c1[N-][C@H]1CCS(=O)(=O)C1 ZINC000009139509 569507186 /nfs/dbraw/zinc/50/71/86/569507186.db2.gz JMTDICAXHQNVSZ-LURJTMIESA-N -1 3 433.342 1.396 50 5 IDBAHM Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000013856673 556745867 /nfs/dbraw/zinc/74/58/67/556745867.db2.gz LRYUNZRUIKCBLF-MRXNPFEDSA-N -1 3 425.397 1.823 50 5 IDBAHM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000009032345 562966587 /nfs/dbraw/zinc/96/65/87/562966587.db2.gz WWRYLOYUEXQQFF-NSHDSACASA-N -1 3 442.384 1.589 50 5 IDBAHM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]CCSC2CCCC2)c([N+](=O)[O-])c1 ZINC000026978560 568928427 /nfs/dbraw/zinc/92/84/27/568928427.db2.gz DYYRYQWGIAVGBO-UHFFFAOYSA-N -1 3 437.565 1.799 50 5 IDBAHM CC(C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC(C)C)nn1C ZINC000096203464 569386295 /nfs/dbraw/zinc/38/62/95/569386295.db2.gz PPWWUARTOHCYEO-UHFFFAOYSA-N -1 3 425.467 1.946 50 5 IDBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2C1 ZINC000245328711 569503448 /nfs/dbraw/zinc/50/34/48/569503448.db2.gz WUUBSLFGDOAHAQ-AUSIDOKSSA-N -1 3 449.467 1.741 50 5 IDBAHM COc1ccc2oc3cc(OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc(=O)c-3c([O-])c2c1 ZINC000009575907 569547999 /nfs/dbraw/zinc/54/79/99/569547999.db2.gz MDCGAKPOMHEMDI-LBPRGKRZSA-N -1 3 447.465 1.685 50 5 biogenic IDBAHM COc1ccc2oc3cc(OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc([O-])c3c(=O)c2c1 ZINC000009575907 569548000 /nfs/dbraw/zinc/54/80/00/569548000.db2.gz MDCGAKPOMHEMDI-LBPRGKRZSA-N -1 3 447.465 1.685 50 5 biogenic IDBAHM COc1ccc2oc3cc(OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc(=O)c-3c([O-])c2c1 ZINC000009575905 569548010 /nfs/dbraw/zinc/54/80/10/569548010.db2.gz MDCGAKPOMHEMDI-GFCCVEGCSA-N -1 3 447.465 1.685 50 5 biogenic IDBAHM COc1ccc2oc3cc(OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc([O-])c3c(=O)c2c1 ZINC000009575905 569548011 /nfs/dbraw/zinc/54/80/11/569548011.db2.gz MDCGAKPOMHEMDI-GFCCVEGCSA-N -1 3 447.465 1.685 50 5 biogenic IDBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012576555 527263466 /nfs/dbraw/zinc/26/34/66/527263466.db2.gz QVXKHBRHXCDFCC-UHFFFAOYSA-N -1 3 436.402 1.776 50 5 IDBAHM COc1ccc2oc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc(=O)c-3c([O-])c2c1 ZINC000013655120 556545943 /nfs/dbraw/zinc/54/59/43/556545943.db2.gz QDDJXNFQJSBRPX-NSHDSACASA-N -1 3 433.438 1.343 50 5 biogenic IDBAHM COc1ccc2oc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc([O-])c3c(=O)c2c1 ZINC000013655120 556545946 /nfs/dbraw/zinc/54/59/46/556545946.db2.gz QDDJXNFQJSBRPX-NSHDSACASA-N -1 3 433.438 1.343 50 5 biogenic IDBAHM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1 ZINC000036113018 568954896 /nfs/dbraw/zinc/95/48/96/568954896.db2.gz RZMGSZHPVPNEJS-SFHVURJKSA-N -1 3 435.440 1.194 50 5 IDBAHM C[C@](O)(CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl ZINC000253418686 569266703 /nfs/dbraw/zinc/26/67/03/569266703.db2.gz ZQGWLLIFSJFBEA-KRWDZBQOSA-N -1 3 427.866 1.550 50 5 IDBAHM O=C(COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009631040 569297477 /nfs/dbraw/zinc/29/74/77/569297477.db2.gz ZPILXTHUKMBTTO-CMDGGOBGSA-N -1 3 437.405 1.806 50 5 IDBAHM O=C(C[N-]S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1)NCCc1ccccc1 ZINC000079108427 569326054 /nfs/dbraw/zinc/32/60/54/569326054.db2.gz UUIGPVKOOGGRTM-UHFFFAOYSA-N -1 3 442.291 1.995 50 5 IDBAHM CC(C)CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)n(C)n1 ZINC000096203478 569386350 /nfs/dbraw/zinc/38/63/50/569386350.db2.gz ORIYULFIASSKEY-UHFFFAOYSA-N -1 3 437.478 1.947 50 5 IDBAHM COc1cccc(-c2noc3c([O-])n(-c4ccc([N+](=O)[O-])cc4OC)c(O)c23)c1OC ZINC000009014047 569496613 /nfs/dbraw/zinc/49/66/13/569496613.db2.gz LULKPPQXBCOLNF-YJBOKZPZSA-N -1 3 427.369 1.913 50 5 IDBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]23)c(OC)c1 ZINC000104046599 557449391 /nfs/dbraw/zinc/44/93/91/557449391.db2.gz ONUKRBYQSGVVLA-SJLPKXTDSA-N -1 3 427.369 1.913 50 5 IDBAHM O=C(Cn1c(=O)c2cccnc2[n-]c1=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020618276 569374689 /nfs/dbraw/zinc/37/46/89/569374689.db2.gz FOCQJWVIUKBTNO-UHFFFAOYSA-N -1 3 426.458 1.711 50 5 IDBAHM COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000013856683 556746289 /nfs/dbraw/zinc/74/62/89/556746289.db2.gz CLWRZRXOABYBOB-OAHLLOKOSA-N -1 3 441.396 1.523 50 5 IDBAHM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1 ZINC000018155630 557244212 /nfs/dbraw/zinc/24/42/12/557244212.db2.gz RZMGSZHPVPNEJS-GOSISDBHSA-N -1 3 435.440 1.194 50 5 IDBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]23)c(OC)c1 ZINC000104046614 557449534 /nfs/dbraw/zinc/44/95/34/557449534.db2.gz ONUKRBYQSGVVLA-WMZOPIPTSA-N -1 3 427.369 1.913 50 5 IDBAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)c(=O)[n-]c1=O ZINC000013134390 569311353 /nfs/dbraw/zinc/31/13/53/569311353.db2.gz CYJXYNKMRCMOSO-UHFFFAOYSA-N -1 3 439.428 1.520 50 5 IDBAHM COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc(OC)c3OC)c2c1O ZINC000018068927 557234986 /nfs/dbraw/zinc/23/49/86/557234986.db2.gz VIMZKSWSPLNAGX-CRAIPNDOSA-N -1 3 427.369 1.913 50 5 IDBAHM COc1cccc(-c2noc3c([O-])n(-c4ccc([N+](=O)[O-])cc4OC)c(O)c23)c1OC ZINC000101294278 557269901 /nfs/dbraw/zinc/26/99/01/557269901.db2.gz LULKPPQXBCOLNF-QAPCUYQASA-N -1 3 427.369 1.913 50 5 IDBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]23)c(OC)c1 ZINC000104046607 557449541 /nfs/dbraw/zinc/44/95/41/557449541.db2.gz ONUKRBYQSGVVLA-FUHWJXTLSA-N -1 3 427.369 1.913 50 5 IDBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(CCOC)C3=O)[C@@H]2C1 ZINC000017028524 569171175 /nfs/dbraw/zinc/17/11/75/569171175.db2.gz JTTPYSVJXJKWNC-JXFKEZNVSA-N -1 3 431.449 1.213 50 5 IDBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCCC)nn1C ZINC000096203899 569386486 /nfs/dbraw/zinc/38/64/86/569386486.db2.gz SAOIFDNHUBJSCB-UHFFFAOYSA-N -1 3 425.467 1.949 50 5 IDBAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-])Nc1ccc([N+](=O)[O-])cc1 ZINC000009562449 569547264 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