smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC[C@@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253410 257236320 /nfs/dbraw/zinc/23/63/20/257236320.db2.gz KOMCENDBQBFDQP-CQSZACIVSA-N 0 3 307.354 0.736 50 5 DCBAHN CC([C@@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] ZINC000000102893 395679833 /nfs/dbraw/zinc/67/98/33/395679833.db2.gz PJWHWXPUWHBNRU-APPZFPTMSA-N 0 3 324.362 0.525 50 5 DCBAHN O=[N+]([O-])c1ncn(C[C@H](O)CN2CCc3ccccc3C2)n1 ZINC000095438921 415558207 /nfs/dbraw/zinc/55/82/07/415558207.db2.gz FPNUAKJWQMDVRW-CYBMUJFWSA-N 0 3 303.322 0.606 50 5 DCBAHN CN1CCN(c2cc(N3CCNCC3)c([N+](=O)[O-])cc2F)CC1 ZINC000004574991 276930295 /nfs/dbraw/zinc/93/02/95/276930295.db2.gz GMIIGCRYMTWWJW-UHFFFAOYSA-N 0 3 323.372 0.895 50 5 DCBAHN CN(C)CCNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009485755 415144913 /nfs/dbraw/zinc/14/49/13/415144913.db2.gz HLZJQQNDLHKQKP-LBPRGKRZSA-N 0 3 321.381 0.884 50 5 DCBAHN CC([C@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] ZINC000000102900 395679880 /nfs/dbraw/zinc/67/98/80/395679880.db2.gz PJWHWXPUWHBNRU-VXNVDRBHSA-N 0 3 324.362 0.525 50 5 DCBAHN CN(C)CCNC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009485753 415146622 /nfs/dbraw/zinc/14/66/22/415146622.db2.gz HLZJQQNDLHKQKP-GFCCVEGCSA-N 0 3 321.381 0.884 50 5 DCBAHN CN1CCC[C@@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788616 417547527 /nfs/dbraw/zinc/54/75/27/417547527.db2.gz RCBNAKKCXPUITB-OLZOCXBDSA-N 0 3 323.353 0.113 50 5 DCBAHN CC([C@@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] ZINC000000102890 395679827 /nfs/dbraw/zinc/67/98/27/395679827.db2.gz PJWHWXPUWHBNRU-CBAPKCEASA-N 0 3 324.362 0.525 50 5 DCBAHN O=c1[n-]c(=O)n2c3c1nc1cc(C(F)(F)F)ccc1[n+]3CC2 ZINC000038306937 275044270 /nfs/dbraw/zinc/04/42/70/275044270.db2.gz MBICRJLCHDHKFN-UHFFFAOYSA-O 0 3 309.227 0.922 50 5 DCBAHN O=[N+]([O-])c1ncn(C[C@@H](O)CN2CCc3ccccc3C2)n1 ZINC000095438920 415559247 /nfs/dbraw/zinc/55/92/47/415559247.db2.gz FPNUAKJWQMDVRW-ZDUSSCGKSA-N 0 3 303.322 0.606 50 5 DCBAHN CN(C)CCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000000181424 395679993 /nfs/dbraw/zinc/67/99/93/395679993.db2.gz PMZQGQSTVUSAED-CQSZACIVSA-N 0 3 306.322 0.923 50 5 DCBAHN Cc1nn(CCC(=O)N2CCN3CCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000002777816 395681754 /nfs/dbraw/zinc/68/17/54/395681754.db2.gz ZYWBUIPAXPQFOV-GFCCVEGCSA-N 0 3 307.354 0.796 50 5 DCBAHN CCc1nn(C)c(N2CCCN([C@@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431527 416334734 /nfs/dbraw/zinc/33/47/34/416334734.db2.gz RRUMRMVRIKGMJM-NSHDSACASA-N 0 3 311.386 0.784 50 5 DCBAHN CCN(CC)CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005250763 181221992 /nfs/dbraw/zinc/22/19/92/181221992.db2.gz ABSIUCRRLHIODZ-UHFFFAOYSA-N 0 3 308.338 0.991 50 5 DCBAHN CNc1nccc(C(=O)N(C)CCN(C)C2CC2)c1[N+](=O)[O-] ZINC000328592819 563959703 /nfs/dbraw/zinc/95/97/03/563959703.db2.gz DIPALDMNJQBNRN-UHFFFAOYSA-N 0 3 307.354 1.198 50 5 DCBAHN CN1CCC(Nc2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)CC1 ZINC000408523882 530050481 /nfs/dbraw/zinc/05/04/81/530050481.db2.gz VVPPZTXGTGANMM-UHFFFAOYSA-N 0 3 314.367 0.748 50 5 DCBAHN CN(C)CCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000000181425 395679918 /nfs/dbraw/zinc/67/99/18/395679918.db2.gz PMZQGQSTVUSAED-AWEZNQCLSA-N 0 3 306.322 0.923 50 5 DCBAHN CN1CCN(CC2CCN(c3ncc([N+](=O)[O-])cn3)CC2)CC1 ZINC000170595278 416027551 /nfs/dbraw/zinc/02/75/51/416027551.db2.gz VJCSLXAIPATRHJ-UHFFFAOYSA-N 0 3 320.397 0.849 50 5 DCBAHN CN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N)CC1 ZINC000195566532 416326760 /nfs/dbraw/zinc/32/67/60/416326760.db2.gz VXWBGDHCRWGDHW-UHFFFAOYSA-N 0 3 321.381 0.544 50 5 DCBAHN COC(=O)c1cnc(N(C)CCN(C)CCO)c([N+](=O)[O-])c1 ZINC000857760904 670945023 /nfs/dbraw/zinc/94/50/23/670945023.db2.gz VVDDOHHMMMMRAU-UHFFFAOYSA-N 0 3 312.326 0.137 50 5 DCBAHN Nc1nonc1C(=O)NCCNCc1ccc([N+](=O)[O-])cc1 ZINC000016401567 182044193 /nfs/dbraw/zinc/04/41/93/182044193.db2.gz YMBOMLIALYJLMI-UHFFFAOYSA-N 0 3 306.282 0.080 50 5 DCBAHN CN1CCN(c2cc(N3CCNCC3)ccc2[N+](=O)[O-])CC1 ZINC000004123208 415127887 /nfs/dbraw/zinc/12/78/87/415127887.db2.gz GRPWIUUZNMITRR-UHFFFAOYSA-N 0 3 305.382 0.756 50 5 DCBAHN O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1 ZINC000004687596 415127333 /nfs/dbraw/zinc/12/73/33/415127333.db2.gz YTABYOLRZCJUAF-UHFFFAOYSA-N 0 3 320.349 0.477 50 5 DCBAHN CN1CCC[C@@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788615 417547203 /nfs/dbraw/zinc/54/72/03/417547203.db2.gz RCBNAKKCXPUITB-CHWSQXEVSA-N 0 3 323.353 0.113 50 5 DCBAHN Cc1nc(N2CCOCC2)nc(OCCN(C)C)c1[N+](=O)[O-] ZINC000004981962 134467365 /nfs/dbraw/zinc/46/73/65/134467365.db2.gz QFBCOKFMONDKOI-UHFFFAOYSA-N 0 3 311.342 0.470 50 5 DCBAHN CN1CCC[C@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788618 417548210 /nfs/dbraw/zinc/54/82/10/417548210.db2.gz RCBNAKKCXPUITB-STQMWFEESA-N 0 3 323.353 0.113 50 5 DCBAHN CN1CCC[C@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253408 257235887 /nfs/dbraw/zinc/23/58/87/257235887.db2.gz KOMCENDBQBFDQP-AWEZNQCLSA-N 0 3 307.354 0.736 50 5 DCBAHN CCc1nn(C)c(N2CCCN([C@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431525 416334786 /nfs/dbraw/zinc/33/47/86/416334786.db2.gz RRUMRMVRIKGMJM-LLVKDONJSA-N 0 3 311.386 0.784 50 5 DCBAHN O=[N+]([O-])c1cnn(CCN2CCC(Cn3ccnn3)CC2)c1 ZINC000155866510 186118771 /nfs/dbraw/zinc/11/87/71/186118771.db2.gz UGIUYSUDQKENGK-UHFFFAOYSA-N 0 3 305.342 0.795 50 5 DCBAHN CC([C@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] ZINC000000102897 296220881 /nfs/dbraw/zinc/22/08/81/296220881.db2.gz PJWHWXPUWHBNRU-IONNQARKSA-N 0 3 324.362 0.525 50 5 DCBAHN Nc1nonc1C(=O)NCCNCc1cccc([N+](=O)[O-])c1 ZINC000016399850 415154734 /nfs/dbraw/zinc/15/47/34/415154734.db2.gz ZQTZQIPBOHJJRN-UHFFFAOYSA-N 0 3 306.282 0.080 50 5 DCBAHN CN(C)CCNC(=O)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000008991454 415146637 /nfs/dbraw/zinc/14/66/37/415146637.db2.gz IBSIVNHCUBFWHQ-UHFFFAOYSA-N 0 3 321.381 0.884 50 5 DCBAHN COC(=O)c1ccc([N+](=O)[O-])c(N2CC(N[C@H]3CCOC3)C2)n1 ZINC000952877573 768942027 /nfs/dbraw/zinc/94/20/27/768942027.db2.gz SCGHHYCPPKOXBA-VIFPVBQESA-N 0 3 322.321 0.344 50 5 DCBAHN Cc1nn(CCC(=O)N2CCN3CCC[C@H]3C2)cc1[N+](=O)[O-] ZINC000002777815 395681758 /nfs/dbraw/zinc/68/17/58/395681758.db2.gz ZYWBUIPAXPQFOV-LBPRGKRZSA-N 0 3 307.354 0.796 50 5 DCBAHN O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCNCC1 ZINC000004819024 275033689 /nfs/dbraw/zinc/03/36/89/275033689.db2.gz NHHLJCUYBZGSFN-UHFFFAOYSA-N 0 3 310.329 0.980 50 5 DCBAHN C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004899591 181170285 /nfs/dbraw/zinc/17/02/85/181170285.db2.gz WUOZBACYMYYTOQ-CABZTGNLSA-N 0 3 306.322 0.872 50 5 DCBAHN COC(=O)c1ccc([N+](=O)[O-])c(N2CC(N[C@@H]3CCOC3)C2)n1 ZINC000952877572 768941963 /nfs/dbraw/zinc/94/19/63/768941963.db2.gz SCGHHYCPPKOXBA-SECBINFHSA-N 0 3 322.321 0.344 50 5 DCBAHN CN1CCC[C@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788617 417546616 /nfs/dbraw/zinc/54/66/16/417546616.db2.gz RCBNAKKCXPUITB-QWHCGFSZSA-N 0 3 323.353 0.113 50 5 DCBAHN CCN(CC)CCNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005251499 181222470 /nfs/dbraw/zinc/22/24/70/181222470.db2.gz NUXBEATVJSFLIU-UHFFFAOYSA-N 0 3 308.338 0.991 50 5 DCBAHN O=C(c1ccc(N2CCNCC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000004687594 415127840 /nfs/dbraw/zinc/12/78/40/415127840.db2.gz PLQKRKODRQRDGR-UHFFFAOYSA-N 0 3 320.349 0.477 50 5 DCBAHN