smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(O)(CNC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1 ZINC000444987614 530050721 /nfs/dbraw/zinc/05/07/21/530050721.db2.gz DGQIDSJJLSMXSH-UHFFFAOYSA-N 0 1 310.310 -0.118 20 5 DBBDMN Nc1nccc(C(=O)N2CC[C@@H](N3CC[C@@H](O)C3)C2)c1[N+](=O)[O-] ZINC000599940150 412520404 /nfs/dbraw/zinc/52/04/04/412520404.db2.gz LTRCFIVSLFFYBL-NXEZZACHSA-N 0 1 321.337 -0.147 20 5 DBBDMN Nc1nccc(C(=O)NC[C@@H]2C[N@H+]3CCN2CCC3)c1[N+](=O)[O-] ZINC000597627361 412520959 /nfs/dbraw/zinc/52/09/59/412520959.db2.gz YWAOZBNIKJQKDD-SNVBAGLBSA-N 0 1 320.353 -0.308 20 5 DBBDMN Nc1nccc(C(=O)NC[C@@H]2CN3CCN2CCC3)c1[N+](=O)[O-] ZINC000597627361 412520963 /nfs/dbraw/zinc/52/09/63/412520963.db2.gz YWAOZBNIKJQKDD-SNVBAGLBSA-N 0 1 320.353 -0.308 20 5 DBBDMN C[C@H](CNC(=O)c1ccnc(N)c1[N+](=O)[O-])N1CCN(C)CC1 ZINC000548059536 412520971 /nfs/dbraw/zinc/52/09/71/412520971.db2.gz BCFBZLFZIXXYMP-SNVBAGLBSA-N 0 1 322.369 -0.062 20 5 DBBDMN Nc1nc(N2CCC[C@H](c3nc(=O)[nH][nH]3)C2)ncc1[N+](=O)[O-] ZINC000285742115 138097633 /nfs/dbraw/zinc/09/76/33/138097633.db2.gz UCCMOMYYTVLZAQ-LURJTMIESA-N 0 1 306.286 -0.238 20 5 DBBDMN NC(=O)[C@H]1CCCN1CCCNC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000340961392 138103097 /nfs/dbraw/zinc/10/30/97/138103097.db2.gz SUZSHHCSQLFXFK-LLVKDONJSA-N 0 1 309.326 -0.008 20 5 DBBDMN Cc1[nH]nc(C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)c1[N+](=O)[O-] ZINC000342390537 138123674 /nfs/dbraw/zinc/12/36/74/138123674.db2.gz JGVZICPMFIAIMR-SSDOTTSWSA-N 0 1 317.327 -0.610 20 5 DBBDMN O=[N+]([O-])c1ccc(S(=O)(=O)CCNCCOCCO)cc1 ZINC000563564315 284043295 /nfs/dbraw/zinc/04/32/95/284043295.db2.gz JYDQUESIXCWXDR-UHFFFAOYSA-N 0 1 318.351 -0.033 20 5 DBBDMN COC(=O)[C@@H]1CNC(=O)CN1Cc1cc(O)ccc1[N+](=O)[O-] ZINC000339139473 291482209 /nfs/dbraw/zinc/48/22/09/291482209.db2.gz FYRYWVYMYNEZFA-NSHDSACASA-N 0 1 309.278 -0.226 20 5 DBBDMN CC(C)(NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)c1nn[nH]n1 ZINC000359782044 374372955 /nfs/dbraw/zinc/37/29/55/374372955.db2.gz FTXMKKWKLPCBOV-UHFFFAOYSA-N 0 1 307.270 -0.679 20 5 DBBDMN CCn1cc(S(=O)(=O)[N-][C@@H](C[NH3+])C2CC2)c([N+](=O)[O-])n1 ZINC000353214678 374985442 /nfs/dbraw/zinc/98/54/42/374985442.db2.gz GZCAMDRHCJXUCW-QMMMGPOBSA-N 0 1 303.344 -0.173 20 5 DBBDMN Cc1[nH]nc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)c1[N+](=O)[O-] ZINC000264140507 375305400 /nfs/dbraw/zinc/30/54/00/375305400.db2.gz FLIDVHPQDXOQNK-SSDOTTSWSA-N 0 1 307.266 -0.354 20 5 DBBDMN CCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCc1nn[nH]n1 ZINC000589400680 375455866 /nfs/dbraw/zinc/45/58/66/375455866.db2.gz ULESYLPEUNXJFX-UHFFFAOYSA-N 0 1 319.281 -0.075 20 5 DBBDMN NC(=O)[C@@H]1CCCN1CCCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000264438356 375531314 /nfs/dbraw/zinc/53/13/14/375531314.db2.gz BLCOEDFJMKAAEP-NSHDSACASA-N 0 1 324.341 -0.753 20 5 DBBDMN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000178115704 375508164 /nfs/dbraw/zinc/50/81/64/375508164.db2.gz ZDEPMOBNSNOZQK-GFCCVEGCSA-N 0 1 323.353 -0.028 20 5 DBBDMN CCN1CC[C@@H](NS(=O)(=O)c2ncccc2[N+](=O)[O-])C1=O ZINC000594782332 375955936 /nfs/dbraw/zinc/95/59/36/375955936.db2.gz XAHHSYKYBMUEIH-MRVPVSSYSA-N 0 1 314.323 -0.111 20 5 DBBDMN CNC(=O)C[C@H](C)NS(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594780434 375956277 /nfs/dbraw/zinc/95/62/77/375956277.db2.gz KEIDYVGUDAFPOZ-ZETCQYMHSA-N 0 1 302.312 -0.207 20 5 DBBDMN C[NH+](C)C[C@@](C)(O)C[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594766369 375946531 /nfs/dbraw/zinc/94/65/31/375946531.db2.gz VCTOSIVOSQOCHA-NSHDSACASA-N 0 1 318.355 -0.419 20 5 DBBDMN C[C@H](Cn1cncn1)NS(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594760244 375946653 /nfs/dbraw/zinc/94/66/53/375946653.db2.gz PGSBLGMAGPJJAE-MRVPVSSYSA-N 0 1 312.311 -0.052 20 5 DBBDMN CN1C[C@H](NS(=O)(=O)c2ncccc2[N+](=O)[O-])CCC1=O ZINC000594763203 375946972 /nfs/dbraw/zinc/94/69/72/375946972.db2.gz XHIIKWURGVOJQA-MRVPVSSYSA-N 0 1 314.323 -0.111 20 5 DBBDMN C[C@@H](CNS(=O)(=O)c1ncccc1[N+](=O)[O-])S(C)(=O)=O ZINC000594764797 375947793 /nfs/dbraw/zinc/94/77/93/375947793.db2.gz BGVTXMOWKBVZBG-ZETCQYMHSA-N 0 1 323.352 -0.299 20 5 DBBDMN O=[N+]([O-])c1cccnc1S(=O)(=O)NCC[C@]1(O)CCOC1 ZINC000594793593 375950624 /nfs/dbraw/zinc/95/06/24/375950624.db2.gz DSTBNOZHNIIYIU-NSHDSACASA-N 0 1 317.323 -0.190 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(C(=O)NC[C@@H]2CN3CCN2CCC3)n1 ZINC000597624806 376160372 /nfs/dbraw/zinc/16/03/72/376160372.db2.gz LNIKDSFTBDYGAG-SNVBAGLBSA-N 0 1 308.342 -0.552 20 5 DBBDMN CCn1cc(CNS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])nn1 ZINC000599341413 376279151 /nfs/dbraw/zinc/27/91/51/376279151.db2.gz JTRIYTXSFLNGAW-UHFFFAOYSA-N 0 1 315.315 -0.582 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCN2CCCC2=O)n1 ZINC000599339958 376279745 /nfs/dbraw/zinc/27/97/45/376279745.db2.gz PCMDNASKSGWKPN-UHFFFAOYSA-N 0 1 317.327 -0.771 20 5 DBBDMN C[C@@H]1CN[C@@H](C)CN1S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599099829 376242404 /nfs/dbraw/zinc/24/24/04/376242404.db2.gz DJJCJIDITLSYKT-JGVFFNPUSA-N 0 1 303.344 -0.301 20 5 DBBDMN CC(C)[C@H]1CNCCN1S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599100897 376243125 /nfs/dbraw/zinc/24/31/25/376243125.db2.gz JJEYSZDWRANQPZ-SECBINFHSA-N 0 1 317.371 -0.053 20 5 DBBDMN COCC(COC)NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599320065 376281624 /nfs/dbraw/zinc/28/16/24/376281624.db2.gz AJEIQWSAUVPGAF-UHFFFAOYSA-N 0 1 308.316 -0.732 20 5 DBBDMN COC[C@@](C)(O)CNS(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599240847 376256365 /nfs/dbraw/zinc/25/63/65/376256365.db2.gz KOWUWWQJRJZFBE-VIFPVBQESA-N 0 1 308.316 -0.996 20 5 DBBDMN CC[C@@](C)(NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)OC ZINC000599229383 376261956 /nfs/dbraw/zinc/26/19/56/376261956.db2.gz NXQLJFWWXLLXND-SNVBAGLBSA-N 0 1 320.327 -0.052 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)N[C@H]2CCC(=O)N(C)C2)n1 ZINC000599237821 376262662 /nfs/dbraw/zinc/26/26/62/376262662.db2.gz GFRDOOGKSXLJCG-ZETCQYMHSA-N 0 1 317.327 -0.773 20 5 DBBDMN C[C@@H](CCNS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])[S@@](C)=O ZINC000599261679 376266371 /nfs/dbraw/zinc/26/63/71/376266371.db2.gz WWHPDQRYDAADGK-ZDVLTJLQSA-N 0 1 324.384 -0.236 20 5 DBBDMN CNC(=O)[C@@H](NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(C)C ZINC000599266520 376267145 /nfs/dbraw/zinc/26/71/45/376267145.db2.gz JCAIQBNAOKWQRW-QMMMGPOBSA-N 0 1 319.343 -0.623 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2cncn2C)n1 ZINC000599273075 376268680 /nfs/dbraw/zinc/26/86/80/376268680.db2.gz ZIEGHRAZKJQTFX-UHFFFAOYSA-N 0 1 314.327 -0.417 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCC2(O)CCC2)n1 ZINC000599303634 376271882 /nfs/dbraw/zinc/27/18/82/376271882.db2.gz OHWYPRLQFDWOGA-UHFFFAOYSA-N 0 1 304.328 -0.088 20 5 DBBDMN CCc1nnc(CNS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])[nH]1 ZINC000599315602 376273928 /nfs/dbraw/zinc/27/39/28/376273928.db2.gz NIMYEOGZULNDAZ-UHFFFAOYSA-N 0 1 315.315 -0.513 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CCN(C)C(=O)C2)n1 ZINC000599285981 376275835 /nfs/dbraw/zinc/27/58/35/376275835.db2.gz CJVGQEKJHIMJCG-SSDOTTSWSA-N 0 1 317.327 -0.773 20 5 DBBDMN CC(C)[N@H+](C)CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599288886 376275940 /nfs/dbraw/zinc/27/59/40/376275940.db2.gz XZMUZBPFSHPQAY-UHFFFAOYSA-N 0 1 305.360 -0.053 20 5 DBBDMN CC(C)[N@@H+](C)CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599288886 376275944 /nfs/dbraw/zinc/27/59/44/376275944.db2.gz XZMUZBPFSHPQAY-UHFFFAOYSA-N 0 1 305.360 -0.053 20 5 DBBDMN CO[C@@](C)(CO)CNS(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599337607 376277086 /nfs/dbraw/zinc/27/70/86/376277086.db2.gz YUVSQLNARUECJJ-SECBINFHSA-N 0 1 308.316 -0.996 20 5 DBBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCOCC(F)F)n1 ZINC000599289810 376278191 /nfs/dbraw/zinc/27/81/91/376278191.db2.gz XIKSDYOUNCXWRA-UHFFFAOYSA-N 0 1 314.270 -0.112 20 5 DBBDMN NC(=O)[C@@H]1CN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)CCO1 ZINC000050850367 376773010 /nfs/dbraw/zinc/77/30/10/376773010.db2.gz SIDGOLLWGVHPLW-JTQLQIEISA-N 0 1 319.277 -0.203 20 5 DBBDMN CN(C)CC(=O)N1CCN(C(=O)Cn2ccc([N+](=O)[O-])n2)CC1 ZINC000342841636 377079233 /nfs/dbraw/zinc/07/92/33/377079233.db2.gz QQWYUOCAMBRHAB-UHFFFAOYSA-N 0 1 324.341 -0.976 20 5 DBBDMN O=C(NCCNC(=O)c1cccnc1)c1n[nH]cc1[N+](=O)[O-] ZINC000343132644 377183586 /nfs/dbraw/zinc/18/35/86/377183586.db2.gz LHRNKYAIIMRRDH-UHFFFAOYSA-N 0 1 304.266 -0.127 20 5 DBBDMN CCn1cc(S(=O)(=O)[N-]C[C@H](C)C[NH2+]C)c([N+](=O)[O-])n1 ZINC000353217972 378065853 /nfs/dbraw/zinc/06/58/53/378065853.db2.gz NCSZUVYJWILUJZ-MRVPVSSYSA-N 0 1 305.360 -0.055 20 5 DBBDMN CCN(CC)C(=O)CN(C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000075586511 380143358 /nfs/dbraw/zinc/14/33/58/380143358.db2.gz MHFOBZHRJNAGLH-LBPRGKRZSA-N 0 1 313.358 -0.048 20 5 DBBDMN CN(C)C(=O)CCN1CCN(c2c([N+](=O)[O-])ncn2C)CC1 ZINC000029824626 382233794 /nfs/dbraw/zinc/23/37/94/382233794.db2.gz PSAGDYRTBDZYNL-UHFFFAOYSA-N 0 1 310.358 -0.071 20 5 DBBDMN Cn1cc(C(=O)NC2CCN(C(=O)[C@@H]3CC3[N+](=O)[O-])CC2)cn1 ZINC000044811762 382257718 /nfs/dbraw/zinc/25/77/18/382257718.db2.gz MYLXCTASFFNFBK-VXGBXAGGSA-N 0 1 321.337 -0.194 20 5 DBBDMN O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@H]1CN2CCN1CCC2 ZINC000619874036 382526492 /nfs/dbraw/zinc/52/64/92/382526492.db2.gz WWWBEMZZXZJOTJ-NSHDSACASA-N 0 1 308.342 -0.703 20 5 DBBDMN CN1CC[NH2+]C[C@H]1C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000420460068 382508419 /nfs/dbraw/zinc/50/84/19/382508419.db2.gz RRNHBZHHAXHINH-QMMMGPOBSA-N 0 1 320.396 -0.162 20 5 DBBDMN C[C@H](CNC(=O)Cn1ccc([N+](=O)[O-])n1)N1CCN(C)CC1 ZINC000330766056 382596570 /nfs/dbraw/zinc/59/65/70/382596570.db2.gz KMYSCFUWNCQSKT-LLVKDONJSA-N 0 1 310.358 -0.457 20 5 DBBDMN CC(C)(O)CN1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000171654088 382659181 /nfs/dbraw/zinc/65/91/81/382659181.db2.gz ABVUFSKASYFJBE-UHFFFAOYSA-N 0 1 311.342 -0.294 20 5 DBBDMN O=C(NCCN1CCNC(=O)C1)c1cc(O)cc([N+](=O)[O-])c1 ZINC000272686629 130052653 /nfs/dbraw/zinc/05/26/53/130052653.db2.gz OJBCRCXTQDDJQP-UHFFFAOYSA-N 0 1 308.294 -0.538 20 5 DBBDMN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN3CCOC[C@H]3C2)c1 ZINC000348767302 391998334 /nfs/dbraw/zinc/99/83/34/391998334.db2.gz VZXHTUVSLYNUGQ-CHWSQXEVSA-N 0 1 311.342 -0.831 20 5 DBBDMN CN1CCN(CCNC(=O)c2cc([N+](=O)[O-])cnc2N)CC1 ZINC000352831419 392159117 /nfs/dbraw/zinc/15/91/17/392159117.db2.gz HCAORGCKSMWCLT-UHFFFAOYSA-N 0 1 308.342 -0.451 20 5 DBBDMN CN(C)CC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])n[nH]2)CC1 ZINC000285059372 131134843 /nfs/dbraw/zinc/13/48/43/131134843.db2.gz GZSVJCUYGILJCS-UHFFFAOYSA-N 0 1 310.314 -0.836 20 5 DBBDMN COCCNC(=O)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000298676371 132073447 /nfs/dbraw/zinc/07/34/47/132073447.db2.gz CCZNBYHPDLWQIP-UHFFFAOYSA-N 0 1 321.293 -0.037 20 5 DBBDMN COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCNCC1 ZINC000170319470 393728926 /nfs/dbraw/zinc/72/89/26/393728926.db2.gz HQZBJNCTGDNJFW-UHFFFAOYSA-N 0 1 308.294 -0.026 20 5 DBBDMN O=C(Nc1nn[nH]n1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000342852672 412411722 /nfs/dbraw/zinc/41/17/22/412411722.db2.gz OTVMSAOEOGYSCK-UHFFFAOYSA-N 0 1 300.238 0.546 20 5 DBBDMN 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