smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)N(C2CC2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@@H]12 ZINC000008971596 132334411 /nfs/dbraw/zinc/33/44/11/132334411.db2.gz IIWQSFYIIPFJMB-DNVCBOLYSA-N -1 1 400.460 1.902 50 5 HDBAMM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O ZINC000229903377 558427038 /nfs/dbraw/zinc/42/70/38/558427038.db2.gz CKRMRMHVHBBTKU-KXBFYZLASA-N -1 1 402.407 1.221 50 5 HDBAMM CC(=O)c1ccc(NCC[N-]S(=O)(=O)c2sc(=O)[nH]c2C)c([N+](=O)[O-])c1 ZINC000095943710 568662886 /nfs/dbraw/zinc/66/28/86/568662886.db2.gz LZBMLSMLLJXNSX-UHFFFAOYSA-N -1 1 400.438 1.246 50 5 HDBAMM COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C1[O-] ZINC000103965799 560845459 /nfs/dbraw/zinc/84/54/59/560845459.db2.gz KVPGGKDRJGYGJE-GOEBONIOSA-N -1 1 412.314 1.804 50 5 HDBAMM CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1 ZINC000245327751 571224867 /nfs/dbraw/zinc/22/48/67/571224867.db2.gz QENNDIHQKKQBCK-QMTHXVAHSA-N -1 1 416.390 1.492 50 5 HDBAMM CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1 ZINC000245327751 571224869 /nfs/dbraw/zinc/22/48/69/571224869.db2.gz QENNDIHQKKQBCK-QMTHXVAHSA-N -1 1 416.390 1.492 50 5 HDBAMM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000004710246 534663562 /nfs/dbraw/zinc/66/35/62/534663562.db2.gz IXLMWYVEYGQIQX-KUHUBIRLSA-N -1 1 402.407 1.219 50 5 HDBAMM O=c1[nH]c([O-])c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1Cc1ccccc1 ZINC000101762519 560800779 /nfs/dbraw/zinc/80/07/79/560800779.db2.gz ADWLTTSQRSJCIE-HNNXBMFYSA-N -1 1 407.386 1.637 50 5 HDBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O ZINC000016956635 569268311 /nfs/dbraw/zinc/26/83/11/569268311.db2.gz UCPQMLNEVWWEOG-LLHLMSRXSA-N -1 1 416.434 1.606 50 5 HDBAMM O=C1[N-]C(=S)N(C2CC2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@@H]12 ZINC000008971599 132334393 /nfs/dbraw/zinc/33/43/93/132334393.db2.gz IIWQSFYIIPFJMB-BEFAXECRSA-N -1 1 400.460 1.902 50 5 HDBAMM CC(C)(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O ZINC000230060027 568805551 /nfs/dbraw/zinc/80/55/51/568805551.db2.gz IXLMWYVEYGQIQX-IFXJQAMLSA-N -1 1 402.407 1.219 50 5 HDBAMM CN(C)C(=O)[C@@H]1CCC[N@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000058277575 568907780 /nfs/dbraw/zinc/90/77/80/568907780.db2.gz FXMASFWBPOHBAL-AWEZNQCLSA-N -1 1 418.903 1.469 50 5 HDBAMM O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[N-]C(=O)c1ccccc1 ZINC000012926596 569023794 /nfs/dbraw/zinc/02/37/94/569023794.db2.gz YXJLUWGUCZOWAW-UHFFFAOYSA-N -1 1 419.777 1.478 50 5 HDBAMM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@H]32)C(=O)N1 ZINC000009015561 571211516 /nfs/dbraw/zinc/21/15/16/571211516.db2.gz IPYSYVUCZZMGFX-PBHICJAKSA-N -1 1 406.398 1.866 50 5 HDBAMM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@H]32)C(=O)N1 ZINC000009011786 571210706 /nfs/dbraw/zinc/21/07/06/571210706.db2.gz IPYSYVUCZZMGFX-YOEHRIQHSA-N -1 1 406.398 1.866 50 5 HDBAMM O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1C1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762577 560800751 /nfs/dbraw/zinc/80/07/51/560800751.db2.gz UDNHJIGKGYLLIP-MRXNPFEDSA-N -1 1 421.413 1.832 50 5 HDBAMM Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000012782803 132367193 /nfs/dbraw/zinc/36/71/93/132367193.db2.gz WUMUDQYRJJBEOD-UHFFFAOYSA-N -1 1 401.423 1.703 50 5 HDBAMM CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000012526111 568843064 /nfs/dbraw/zinc/84/30/64/568843064.db2.gz VGSWHGFNXJFNLN-UHFFFAOYSA-N -1 1 417.421 1.057 50 5 HDBAMM Cc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1[N+](=O)[O-] ZINC000014207119 569258941 /nfs/dbraw/zinc/25/89/41/569258941.db2.gz HBWRMQJQZGEDKI-UHFFFAOYSA-N -1 1 401.423 1.703 50 5 HDBAMM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1 ZINC000017014261 569271242 /nfs/dbraw/zinc/27/12/42/569271242.db2.gz IPYSYVUCZZMGFX-WMLDXEAASA-N -1 1 406.398 1.866 50 5 HDBAMM COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(C(C)C)C2=O)OC ZINC000009129292 536508280 /nfs/dbraw/zinc/50/82/80/536508280.db2.gz XIVDEFRTNCFKNQ-IBGZPJMESA-N -1 1 420.422 1.049 50 5 HDBAMM COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(C(C)C)C2=O)OC ZINC000009129291 536509108 /nfs/dbraw/zinc/50/91/08/536509108.db2.gz XIVDEFRTNCFKNQ-LJQANCHMSA-N -1 1 420.422 1.049 50 5 HDBAMM O=C1[N-]C(=S)N(C2CC2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]12 ZINC000008971602 132334332 /nfs/dbraw/zinc/33/43/32/132334332.db2.gz IIWQSFYIIPFJMB-HNAYVOBHSA-N -1 1 400.460 1.902 50 5 HDBAMM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O ZINC000008974193 132334379 /nfs/dbraw/zinc/33/43/79/132334379.db2.gz CKRMRMHVHBBTKU-DNVCBOLYSA-N -1 1 402.407 1.221 50 5 HDBAMM O=c1[nH]c([O-])c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101762485 560800656 /nfs/dbraw/zinc/80/06/56/560800656.db2.gz CVNGIBIMCFJLSF-OAHLLOKOSA-N -1 1 407.386 1.637 50 5 HDBAMM Cn1c(C[N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)nnc1C1CCC1 ZINC000095943759 568662871 /nfs/dbraw/zinc/66/28/71/568662871.db2.gz GJHDXDBAVQNEQO-UHFFFAOYSA-N -1 1 409.424 1.241 50 5 HDBAMM CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009571147 571268928 /nfs/dbraw/zinc/26/89/28/571268928.db2.gz QZTIYDXRJWNBBS-UHFFFAOYSA-N -1 1 404.408 1.448 50 5 HDBAMM Cc1nnc(CCC[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])[nH]1 ZINC000072307470 559157423 /nfs/dbraw/zinc/15/74/23/559157423.db2.gz VAFAAOCKGKVQQT-UHFFFAOYSA-N -1 1 404.246 1.695 50 5 HDBAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000014287541 559163569 /nfs/dbraw/zinc/16/35/69/559163569.db2.gz LLAUTQIAYCHQRX-UHFFFAOYSA-N -1 1 401.423 1.703 50 5 HDBAMM O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1C1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762572 560800621 /nfs/dbraw/zinc/80/06/21/560800621.db2.gz UDNHJIGKGYLLIP-INIZCTEOSA-N -1 1 421.413 1.832 50 5 HDBAMM O=c1[nH]c([O-])c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101762479 560800668 /nfs/dbraw/zinc/80/06/68/560800668.db2.gz CVNGIBIMCFJLSF-HNNXBMFYSA-N -1 1 407.386 1.637 50 5 HDBAMM Cc1nn(C[C@@H](C)C(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c(C)c1[N+](=O)[O-] ZINC000102002733 560807160 /nfs/dbraw/zinc/80/71/60/560807160.db2.gz HCZXQKCEWPTGDE-SECBINFHSA-N -1 1 402.436 1.813 50 5 HDBAMM CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(CCc1ccccc1)C2=O ZINC000008970789 132334366 /nfs/dbraw/zinc/33/43/66/132334366.db2.gz GYFDXKORAFEQOT-NRFANRHFSA-N -1 1 408.414 1.895 50 5 HDBAMM O=C1[N-]C(=S)N(C2CC2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]12 ZINC000008971604 132334321 /nfs/dbraw/zinc/33/43/21/132334321.db2.gz IIWQSFYIIPFJMB-KXBFYZLASA-N -1 1 400.460 1.902 50 5 HDBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCOCC1 ZINC000009356147 571251108 /nfs/dbraw/zinc/25/11/08/571251108.db2.gz BTVRYSHWOROBJY-UHFFFAOYSA-N -1 1 421.431 1.877 50 5 HDBAMM CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000009491652 571262886 /nfs/dbraw/zinc/26/28/86/571262886.db2.gz QEOKRXDCCROGRQ-UHFFFAOYSA-N -1 1 413.433 1.529 50 5 HDBAMM COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-] ZINC000009509620 571264012 /nfs/dbraw/zinc/26/40/12/571264012.db2.gz DPZNUWJBEMAPOB-UHFFFAOYSA-N -1 1 415.449 1.655 50 5 HDBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)C(N)=O)cc2)cc1[N+](=O)[O-] ZINC000010099672 571294929 /nfs/dbraw/zinc/29/49/29/571294929.db2.gz XGHUGUNYJKDVDN-NSHDSACASA-N -1 1 406.420 1.308 50 5 HDBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@H]32)C1=O ZINC000009009578 132334957 /nfs/dbraw/zinc/33/49/57/132334957.db2.gz UCPQMLNEVWWEOG-QMERHICCSA-N -1 1 416.434 1.606 50 5 HDBAMM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2NCCO)cc1NC(C)=O ZINC000022990061 558948164 /nfs/dbraw/zinc/94/81/64/558948164.db2.gz VMZJBVPYVCZLSY-UHFFFAOYSA-N -1 1 424.435 1.767 50 5 HDBAMM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)cc1 ZINC000023144686 559019532 /nfs/dbraw/zinc/01/95/32/559019532.db2.gz MUVDKIIKMKAPRQ-UHFFFAOYSA-N -1 1 409.420 1.817 50 5 HDBAMM O=c1[nH]c([O-])c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1Cc1ccccc1 ZINC000101762523 560800759 /nfs/dbraw/zinc/80/07/59/560800759.db2.gz ADWLTTSQRSJCIE-OAHLLOKOSA-N -1 1 407.386 1.637 50 5 HDBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([C@]2(C)NC(=O)NC2=O)cc1 ZINC000032818925 526087621 /nfs/dbraw/zinc/08/76/21/526087621.db2.gz SWURQZKPEXKOCW-KRWDZBQOSA-N -1 1 404.404 1.759 50 5 HDBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@H](C)[C@H]32)C1=O ZINC000102770890 560825265 /nfs/dbraw/zinc/82/52/65/560825265.db2.gz UCPQMLNEVWWEOG-QXQQKJPISA-N -1 1 416.434 1.606 50 5 HDBAMM O=C1COc2ccc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3NCCO)cc2N1 ZINC000026540630 569032970 /nfs/dbraw/zinc/03/29/70/569032970.db2.gz CFKONYZAUQBZRB-UHFFFAOYSA-N -1 1 408.392 1.131 50 5 HDBAMM CC(C)(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000004710243 534664949 /nfs/dbraw/zinc/66/49/49/534664949.db2.gz IXLMWYVEYGQIQX-AUUYWEPGSA-N -1 1 402.407 1.219 50 5 HDBAMM CN(C)C(=O)[C@H]1CCC[N@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000058277577 568907881 /nfs/dbraw/zinc/90/78/81/568907881.db2.gz FXMASFWBPOHBAL-CQSZACIVSA-N -1 1 418.903 1.469 50 5 HDBAMM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@@H]32)C(=O)N1 ZINC000009011785 571210652 /nfs/dbraw/zinc/21/06/52/571210652.db2.gz IPYSYVUCZZMGFX-RHSMWYFYSA-N -1 1 406.398 1.866 50 5 HDBAMM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O ZINC000008974195 132334339 /nfs/dbraw/zinc/33/43/39/132334339.db2.gz CKRMRMHVHBBTKU-BEFAXECRSA-N -1 1 402.407 1.221 50 5 HDBAMM CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(CCc1ccccc1)C2=O ZINC000008970792 132334360 /nfs/dbraw/zinc/33/43/60/132334360.db2.gz GYFDXKORAFEQOT-OAQYLSRUSA-N -1 1 408.414 1.895 50 5 HDBAMM O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[N-]C(=O)c1ccccc1 ZINC000007978158 568963258 /nfs/dbraw/zinc/96/32/58/568963258.db2.gz OVSGPDCKMOZRHM-UHFFFAOYSA-N -1 1 413.386 1.545 50 5 HDBAMM CCOC(=O)c1nnc([N-]C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)s1 ZINC000079104380 569427635 /nfs/dbraw/zinc/42/76/35/569427635.db2.gz ULTUYDQMZFFSPF-UHFFFAOYSA-N -1 1 400.394 1.279 50 5 HDBAMM Cc1nn(C[C@H](C)C(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c(C)c1[N+](=O)[O-] ZINC000102002738 560807172 /nfs/dbraw/zinc/80/71/72/560807172.db2.gz HCZXQKCEWPTGDE-VIFPVBQESA-N -1 1 402.436 1.813 50 5 HDBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](C)C(N)=O)cc2)cc1[N+](=O)[O-] ZINC000010099674 571294966 /nfs/dbraw/zinc/29/49/66/571294966.db2.gz XGHUGUNYJKDVDN-LLVKDONJSA-N -1 1 406.420 1.308 50 5 HDBAMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000032809370 526629011 /nfs/dbraw/zinc/62/90/11/526629011.db2.gz UOZRKVQMZWREKE-UHFFFAOYSA-N -1 1 410.390 1.291 50 5 HDBAMM O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1 ZINC000009013334 132335033 /nfs/dbraw/zinc/33/50/33/132335033.db2.gz JSJSKRCLMRNADM-KRWDZBQOSA-N -1 1 421.413 1.199 50 5 HDBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 ZINC000032818924 526087675 /nfs/dbraw/zinc/08/76/75/526087675.db2.gz SWURQZKPEXKOCW-QGZVFWFLSA-N -1 1 404.404 1.759 50 5 HDBAMM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O ZINC000229903386 558427184 /nfs/dbraw/zinc/42/71/84/558427184.db2.gz CKRMRMHVHBBTKU-HNAYVOBHSA-N -1 1 402.407 1.221 50 5 HDBAMM COc1ccc(-c2n[n-]c(=S)n2CCC(=O)NCCn2cc([N+](=O)[O-])cn2)cc1 ZINC000083952369 568927376 /nfs/dbraw/zinc/92/73/76/568927376.db2.gz GZFFZXPOADJTFW-UHFFFAOYSA-N -1 1 417.451 1.927 50 5 HDBAMM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O ZINC000230060024 568805555 /nfs/dbraw/zinc/80/55/55/568805555.db2.gz IXLMWYVEYGQIQX-LIRRHRJNSA-N -1 1 402.407 1.219 50 5 HDBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@H](C)[C@@H]32)C1=O ZINC000248018673 559259471 /nfs/dbraw/zinc/25/94/71/559259471.db2.gz UCPQMLNEVWWEOG-VIIZEREPSA-N -1 1 416.434 1.606 50 5 HDBAMM