smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]C[C@H](O)C[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000592430748 375805442 /nfs/dbraw/zinc/80/54/42/375805442.db2.gz IGYIPLMOXCKHEV-NSHDSACASA-N 2 2 317.367 -0.462 20 5 DBBDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000597990181 376188137 /nfs/dbraw/zinc/18/81/37/376188137.db2.gz QGGYLJZCIBTVTI-UHFFFAOYSA-N 2 2 313.362 -0.814 20 5 DBBDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000597990181 376188140 /nfs/dbraw/zinc/18/81/40/376188140.db2.gz QGGYLJZCIBTVTI-UHFFFAOYSA-N 2 2 313.362 -0.814 20 5 DBBDLP C[NH+](C)C[C@H](O)C[NH2+]C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000573490861 377106123 /nfs/dbraw/zinc/10/61/23/377106123.db2.gz QIISGQZQBDPVBW-CHWSQXEVSA-N 2 2 313.354 -0.153 20 5 DBBDLP Cn1cc(C[N@@H+]2CCC[C@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427705 382640335 /nfs/dbraw/zinc/64/03/35/382640335.db2.gz DKOQUHVPQNNWLI-LBPRGKRZSA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cc(C[N@H+]2CCC[C@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427705 382640336 /nfs/dbraw/zinc/64/03/36/382640336.db2.gz DKOQUHVPQNNWLI-LBPRGKRZSA-N 2 2 322.369 -0.276 20 5 DBBDLP C[NH+]1CCN(C(=[NH2+])Nc2ncc([N+](=O)[O-])cc2C(N)=O)CC1 ZINC001168736551 833327191 /nfs/dbraw/zinc/32/71/91/833327191.db2.gz NKTTZLICKLMHSK-UHFFFAOYSA-N 2 2 307.314 -0.317 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)Cn1cc[nH+]c1 ZINC001153487934 831812829 /nfs/dbraw/zinc/81/28/29/831812829.db2.gz UBZICOOCVOCLBY-UHFFFAOYSA-N 2 2 307.314 -0.569 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH+]2CCN(c3[nH]cc[nH+]3)CC2)c1 ZINC000566045826 375495792 /nfs/dbraw/zinc/49/57/92/375495792.db2.gz GAQVWZBGLWLXAN-LBPRGKRZSA-N 2 2 321.341 -0.303 20 5 DBBDLP C[NH+](C)C1CC[NH+](CCNC(=O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000177150175 524039800 /nfs/dbraw/zinc/03/98/00/524039800.db2.gz MFMWRAWMXKKPJA-UHFFFAOYSA-N 2 2 324.385 -0.067 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1ncnc2[nH]cc([N+](=O)[O-])c21 ZINC001169072282 833333935 /nfs/dbraw/zinc/33/39/35/833333935.db2.gz QEPWGZIDOJRUBR-SSDOTTSWSA-N 2 2 303.282 -0.086 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@H]2CCn3cc[nH+]c3C2)c1 ZINC001261436953 834784427 /nfs/dbraw/zinc/78/44/27/834784427.db2.gz PSFHDXLJKZNTFK-CMPLNLGQSA-N 2 2 306.326 -0.047 20 5 DBBDLP C[NH2+]C[C@@H](O)C[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000592430747 375806148 /nfs/dbraw/zinc/80/61/48/375806148.db2.gz IGYIPLMOXCKHEV-LLVKDONJSA-N 2 2 317.367 -0.462 20 5 DBBDLP Cc1nn(CCC(=O)N2CC[N@@H+](C)C[C@@H]2C[NH3+])c(C)c1[N+](=O)[O-] ZINC000576872757 380506204 /nfs/dbraw/zinc/50/62/04/380506204.db2.gz WHULQULBJSHFKR-LBPRGKRZSA-N 2 2 324.385 -0.100 20 5 DBBDLP Cc1nn(CCC(=O)N2CC[N@H+](C)C[C@@H]2C[NH3+])c(C)c1[N+](=O)[O-] ZINC000576872757 380506207 /nfs/dbraw/zinc/50/62/07/380506207.db2.gz WHULQULBJSHFKR-LBPRGKRZSA-N 2 2 324.385 -0.100 20 5 DBBDLP Cc1ncc([N+](=O)[O-])n1CC[NH+]1CCN(C(=O)C[NH+](C)C)CC1 ZINC000602763463 382639808 /nfs/dbraw/zinc/63/98/08/382639808.db2.gz OPZSRKZCKMPLKU-UHFFFAOYSA-N 2 2 324.385 -0.194 20 5 DBBDLP C[NH+]1CCN(C(=[NH2+])Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])CC1 ZINC001168736898 833326963 /nfs/dbraw/zinc/32/69/63/833326963.db2.gz RMPZVKUAUPPCKO-UHFFFAOYSA-N 3 2 320.357 -0.334 20 5 DBBDLP C[NH+]1CCN(C(=N)Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])CC1 ZINC001168736898 833326967 /nfs/dbraw/zinc/32/69/67/833326967.db2.gz RMPZVKUAUPPCKO-UHFFFAOYSA-N 2 2 320.357 -0.334 20 5 DBBDLP C[NH+]1CCN(C(=[NH2+])Nc2nccc(C(N)=O)c2[N+](=O)[O-])CC1 ZINC001168735650 833327259 /nfs/dbraw/zinc/32/72/59/833327259.db2.gz DJMPYSPQYSMSDN-UHFFFAOYSA-N 2 2 307.314 -0.317 20 5 DBBDLP NC(=O)c1ccnc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)c1[N+](=O)[O-] ZINC001169072633 833333799 /nfs/dbraw/zinc/33/37/99/833333799.db2.gz QMLKYVZTGHHXAK-SSDOTTSWSA-N 2 2 306.282 -0.864 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1ccc([N+](=O)[O-])c2c1CNC2=O ZINC001169076078 833333895 /nfs/dbraw/zinc/33/38/95/833333895.db2.gz LMLKJGQKMPFEDE-MRVPVSSYSA-N 2 2 317.305 -0.114 20 5 DBBDLP COc1nc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)nc(C)c1[N+](=O)[O-] ZINC001169072773 833333951 /nfs/dbraw/zinc/33/39/51/833333951.db2.gz XVEWKQHDZFERNT-MRVPVSSYSA-N 2 2 308.298 -0.250 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCCNC(=O)Cc1[nH]cc[nH+]1 ZINC001169204775 833335880 /nfs/dbraw/zinc/33/58/80/833335880.db2.gz PXFNLPBJDPKVRQ-UHFFFAOYSA-N 2 2 321.341 -0.110 20 5 DBBDLP O=C1C[NH2+]CCN1[C@@H]1CCC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000362831956 375031200 /nfs/dbraw/zinc/03/12/00/375031200.db2.gz VBBUSGQNVVPWPG-GFCCVEGCSA-N 2 2 322.369 -0.313 20 5 DBBDLP O=C1C[NH2+]CCN1[C@@H]1CCC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000362831956 375031204 /nfs/dbraw/zinc/03/12/04/375031204.db2.gz VBBUSGQNVVPWPG-GFCCVEGCSA-N 2 2 322.369 -0.313 20 5 DBBDLP Cn1cc(C[N@@H+]2CCC[C@@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427695 382640506 /nfs/dbraw/zinc/64/05/06/382640506.db2.gz DKOQUHVPQNNWLI-GFCCVEGCSA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cc(C[N@H+]2CCC[C@@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427695 382640507 /nfs/dbraw/zinc/64/05/07/382640507.db2.gz DKOQUHVPQNNWLI-GFCCVEGCSA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000362831472 279384833 /nfs/dbraw/zinc/38/48/33/279384833.db2.gz QNUACNMXAUERKJ-NSHDSACASA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000362831472 279384836 /nfs/dbraw/zinc/38/48/36/279384836.db2.gz QNUACNMXAUERKJ-NSHDSACASA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)Cc1c[nH+]cn1C ZINC001147900775 831417023 /nfs/dbraw/zinc/41/70/23/831417023.db2.gz VRHFOYVIJBHOKK-UHFFFAOYSA-N 2 2 321.341 -0.490 20 5 DBBDLP Cc1[nH+]ccn1CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001151147529 831668127 /nfs/dbraw/zinc/66/81/27/831668127.db2.gz QMJBCOGGSRNRCV-UHFFFAOYSA-N 2 2 321.341 -0.261 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1c(Cl)[n+]([O-])ccc1[N+](=O)[O-] ZINC001158206482 832099281 /nfs/dbraw/zinc/09/92/81/832099281.db2.gz QZGWVPAJBSUOFZ-SSDOTTSWSA-N 2 2 313.701 -0.071 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+][C@H]2CCn3cc[nH+]c3C2)c1 ZINC001261436954 834784311 /nfs/dbraw/zinc/78/43/11/834784311.db2.gz PSFHDXLJKZNTFK-JQWIXIFHSA-N 2 2 306.326 -0.047 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+][C@@H]2CCn3cc[nH+]c3C2)c1 ZINC001261436955 834784506 /nfs/dbraw/zinc/78/45/06/834784506.db2.gz PSFHDXLJKZNTFK-PWSUYJOCSA-N 2 2 306.326 -0.047 20 5 DBBDLP C[NH+](C)CC(=O)N1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000177023812 375504148 /nfs/dbraw/zinc/50/41/48/375504148.db2.gz TYCXQQXWVRYTFR-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000597989308 376188096 /nfs/dbraw/zinc/18/80/96/376188096.db2.gz CICHQMXRYWHQDC-UHFFFAOYSA-N 2 2 312.374 -0.209 20 5 DBBDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000597989308 376188101 /nfs/dbraw/zinc/18/81/01/376188101.db2.gz CICHQMXRYWHQDC-UHFFFAOYSA-N 2 2 312.374 -0.209 20 5 DBBDLP CN(C)c1[nH+]cc(C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)n1C ZINC000573713489 377108918 /nfs/dbraw/zinc/10/89/18/377108918.db2.gz VJGCRIUUPJTEAE-GFCCVEGCSA-N 2 2 323.357 -0.259 20 5 DBBDLP C[N@H+](C[C@@H](O)C[NH3+])[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355522 382506521 /nfs/dbraw/zinc/50/65/21/382506521.db2.gz PTIVAGXMAMXMQH-STQMWFEESA-N 2 2 308.338 -0.049 20 5 DBBDLP C[N@@H+](C[C@@H](O)C[NH3+])[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355522 382506526 /nfs/dbraw/zinc/50/65/26/382506526.db2.gz PTIVAGXMAMXMQH-STQMWFEESA-N 2 2 308.338 -0.049 20 5 DBBDLP C[NH+](C)/C=C/c1cc(N2CC[NH2+][C@H](C(N)=O)C2)ncc1[N+](=O)[O-] ZINC001166725254 833279504 /nfs/dbraw/zinc/27/95/04/833279504.db2.gz ZNMZMQZYVUVUQL-TZNOJPMFSA-N 2 2 320.353 -0.214 20 5 DBBDLP COc1nc(C)nc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)c1[N+](=O)[O-] ZINC001169070895 833333547 /nfs/dbraw/zinc/33/35/47/833333547.db2.gz FHPCIQZZZOQOHH-MRVPVSSYSA-N 2 2 308.298 -0.250 20 5 DBBDLP Cc1ncc([N+](=O)[O-])n1CC(=O)NCC[NH+]1CCC([NH3+])CC1 ZINC001579877358 1020583577 /nfs/dbraw/zinc/58/35/77/1020583577.db2.gz KUMHYFKAZDTQPT-UHFFFAOYSA-N 2 2 310.358 -0.361 20 5 DBBDLP Cc1ncc([N+](=O)[O-])n1CC[N@@H+](C)CC(=O)N1CC[NH+](C)CC1 ZINC000611522604 374998163 /nfs/dbraw/zinc/99/81/63/374998163.db2.gz KRNZJHCQUWILSU-UHFFFAOYSA-N 2 2 324.385 -0.194 20 5 DBBDLP Cc1ncc([N+](=O)[O-])n1CC[N@H+](C)CC(=O)N1CC[NH+](C)CC1 ZINC000611522604 374998169 /nfs/dbraw/zinc/99/81/69/374998169.db2.gz KRNZJHCQUWILSU-UHFFFAOYSA-N 2 2 324.385 -0.194 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000362831471 375028871 /nfs/dbraw/zinc/02/88/71/375028871.db2.gz QNUACNMXAUERKJ-LLVKDONJSA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000362831471 375028874 /nfs/dbraw/zinc/02/88/74/375028874.db2.gz QNUACNMXAUERKJ-LLVKDONJSA-N 2 2 322.369 -0.276 20 5 DBBDLP Cn1ncc([N+](=O)[O-])c1C(=O)NCC[N@H+](C)CCC[NH+](C)C ZINC000597990385 376187933 /nfs/dbraw/zinc/18/79/33/376187933.db2.gz UQAVYBPHIXLQHE-UHFFFAOYSA-N 2 2 312.374 -0.058 20 5 DBBDLP Cn1ncc([N+](=O)[O-])c1C(=O)NCC[N@@H+](C)CCC[NH+](C)C ZINC000597990385 376187939 /nfs/dbraw/zinc/18/79/39/376187939.db2.gz UQAVYBPHIXLQHE-UHFFFAOYSA-N 2 2 312.374 -0.058 20 5 DBBDLP Cc1nn(CCC(=O)N2CC[N@@H+](C)C[C@H]2C[NH3+])c(C)c1[N+](=O)[O-] ZINC000576872751 380505908 /nfs/dbraw/zinc/50/59/08/380505908.db2.gz WHULQULBJSHFKR-GFCCVEGCSA-N 2 2 324.385 -0.100 20 5 DBBDLP Cc1nn(CCC(=O)N2CC[N@H+](C)C[C@H]2C[NH3+])c(C)c1[N+](=O)[O-] ZINC000576872751 380505916 /nfs/dbraw/zinc/50/59/16/380505916.db2.gz WHULQULBJSHFKR-GFCCVEGCSA-N 2 2 324.385 -0.100 20 5 DBBDLP C[N@H+](C[C@H](O)C[NH3+])[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355518 382507272 /nfs/dbraw/zinc/50/72/72/382507272.db2.gz PTIVAGXMAMXMQH-OLZOCXBDSA-N 2 2 308.338 -0.049 20 5 DBBDLP C[N@@H+](C[C@H](O)C[NH3+])[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355518 382507276 /nfs/dbraw/zinc/50/72/76/382507276.db2.gz PTIVAGXMAMXMQH-OLZOCXBDSA-N 2 2 308.338 -0.049 20 5 DBBDLP C[N@H+](C[C@@H](O)C[NH3+])[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355520 382507506 /nfs/dbraw/zinc/50/75/06/382507506.db2.gz PTIVAGXMAMXMQH-QWHCGFSZSA-N 2 2 308.338 -0.049 20 5 DBBDLP C[N@@H+](C[C@@H](O)C[NH3+])[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355520 382507512 /nfs/dbraw/zinc/50/75/12/382507512.db2.gz PTIVAGXMAMXMQH-QWHCGFSZSA-N 2 2 308.338 -0.049 20 5 DBBDLP C[NH+](C)CC(=O)N1CC[NH+](CCn2cc([N+](=O)[O-])cn2)CC1 ZINC000175085421 382696567 /nfs/dbraw/zinc/69/65/67/382696567.db2.gz NRCZXQQEEVWHJC-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP COC(=O)c1cc([N+](=O)[O-])cnc1-n1c[nH+]cc1C[C@@H]([NH3+])CO ZINC001158203731 832099488 /nfs/dbraw/zinc/09/94/88/832099488.db2.gz PBISKDJJUNFBTD-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP COc1nc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)nc(OC)c1[N+](=O)[O-] ZINC001158203540 832099707 /nfs/dbraw/zinc/09/97/07/832099707.db2.gz DJHLRJJVKQMOBV-SSDOTTSWSA-N 2 2 324.297 -0.550 20 5 DBBDLP O=C(N[C@@H]1C[NH2+]C[C@@H]1O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001580747279 1020795886 /nfs/dbraw/zinc/79/58/86/1020795886.db2.gz MUTXXDUPVVJTKY-MFKMUULPSA-N 2 2 317.305 -0.157 20 5 DBBDLP O=C1C[NH2+]CCN1[C@H]1CCC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000362831717 375030865 /nfs/dbraw/zinc/03/08/65/375030865.db2.gz SLGPRBAADYVRIE-LBPRGKRZSA-N 2 2 322.369 -0.313 20 5 DBBDLP O=C1C[NH2+]CCN1[C@H]1CCC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000362831717 375030871 /nfs/dbraw/zinc/03/08/71/375030871.db2.gz SLGPRBAADYVRIE-LBPRGKRZSA-N 2 2 322.369 -0.313 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1cc([N+](=O)[O-])c2nncn2c1 ZINC001169074798 833333877 /nfs/dbraw/zinc/33/38/77/833333877.db2.gz ONUGNBOKLZWLDG-MRVPVSSYSA-N 2 2 303.282 -0.315 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)CCc1[nH]cc[nH+]1 ZINC001126437280 829934663 /nfs/dbraw/zinc/93/46/63/829934663.db2.gz XSMVGCZAAFATQK-UHFFFAOYSA-N 2 2 321.341 -0.110 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@@H]2CCn3cc[nH+]c3C2)c1 ZINC001261436956 834784471 /nfs/dbraw/zinc/78/44/71/834784471.db2.gz PSFHDXLJKZNTFK-ZYHUDNBSSA-N 2 2 306.326 -0.047 20 5 DBBDLP O=C1C[NH2+]CCN1[C@@H]1CCC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000362831716 375030821 /nfs/dbraw/zinc/03/08/21/375030821.db2.gz SLGPRBAADYVRIE-GFCCVEGCSA-N 2 2 322.369 -0.313 20 5 DBBDLP O=C1C[NH2+]CCN1[C@@H]1CCC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000362831716 375030823 /nfs/dbraw/zinc/03/08/23/375030823.db2.gz SLGPRBAADYVRIE-GFCCVEGCSA-N 2 2 322.369 -0.313 20 5 DBBDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000597989913 376187208 /nfs/dbraw/zinc/18/72/08/376187208.db2.gz NDVDNGNYZUBURH-UHFFFAOYSA-N 2 2 312.374 -0.209 20 5 DBBDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000597989913 376187213 /nfs/dbraw/zinc/18/72/13/376187213.db2.gz NDVDNGNYZUBURH-UHFFFAOYSA-N 2 2 312.374 -0.209 20 5 DBBDLP [NH3+]C1CC[NH+](CCNc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001161872665 833060614 /nfs/dbraw/zinc/06/06/14/833060614.db2.gz JENGRDQDTOWDTR-UHFFFAOYSA-N 3 2 321.385 -0.093 20 5 DBBDLP Cc1c[nH+]cn1CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001131377469 830464803 /nfs/dbraw/zinc/46/48/03/830464803.db2.gz TWCFEXHALQPTHG-UHFFFAOYSA-N 2 2 321.341 -0.261 20 5 DBBDLP C[NH+](C)C[C@H](O)C[NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000592429508 375803783 /nfs/dbraw/zinc/80/37/83/375803783.db2.gz HNEKTXUKMAAOHE-NEPJUHHUSA-N 2 2 313.354 -0.153 20 5 DBBDLP C[NH+](C)C[C@@H](O)C[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000592429509 375804027 /nfs/dbraw/zinc/80/40/27/375804027.db2.gz HNEKTXUKMAAOHE-NWDGAFQWSA-N 2 2 313.354 -0.153 20 5 DBBDLP C[NH+](C)C[C@H](O)C[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000592429511 375804418 /nfs/dbraw/zinc/80/44/18/375804418.db2.gz HNEKTXUKMAAOHE-VXGBXAGGSA-N 2 2 313.354 -0.153 20 5 DBBDLP C[NH+]1CCN(c2ncc([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)CC1 ZINC000603265255 382640082 /nfs/dbraw/zinc/64/00/82/382640082.db2.gz NPCSLYALWXWKHI-UHFFFAOYSA-N 2 2 321.385 -0.112 20 5 DBBDLP C[N@@H+]1CCO[C@@H](CNc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1 ZINC001155201476 831920743 /nfs/dbraw/zinc/92/07/43/831920743.db2.gz FKCITPFEODXHCY-JTQLQIEISA-N 2 2 308.342 -0.186 20 5 DBBDLP C[N@H+]1CCO[C@@H](CNc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1 ZINC001155201476 831920746 /nfs/dbraw/zinc/92/07/46/831920746.db2.gz FKCITPFEODXHCY-JTQLQIEISA-N 2 2 308.342 -0.186 20 5 DBBDLP C[N@@H+]1CCO[C@H](CNc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1 ZINC001155201477 831920891 /nfs/dbraw/zinc/92/08/91/831920891.db2.gz FKCITPFEODXHCY-SNVBAGLBSA-N 2 2 308.342 -0.186 20 5 DBBDLP C[N@H+]1CCO[C@H](CNc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1 ZINC001155201477 831920897 /nfs/dbraw/zinc/92/08/97/831920897.db2.gz FKCITPFEODXHCY-SNVBAGLBSA-N 2 2 308.342 -0.186 20 5 DBBDLP COC(=O)c1cnc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)c([N+](=O)[O-])c1 ZINC001158204250 832099456 /nfs/dbraw/zinc/09/94/56/832099456.db2.gz PDCLVRYLJMKKDE-SECBINFHSA-N 2 2 321.293 -0.176 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001158209586 832100316 /nfs/dbraw/zinc/10/03/16/832100316.db2.gz YWHYSJUGSWIMKK-SECBINFHSA-N 3 2 319.325 -0.881 20 5 DBBDLP O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2CCN(c3[nH]cc[nH+]3)CC2)c1 ZINC000566045825 375495364 /nfs/dbraw/zinc/49/53/64/375495364.db2.gz GAQVWZBGLWLXAN-GFCCVEGCSA-N 2 2 321.341 -0.303 20 5 DBBDLP CN(C)c1[nH+]cc(C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)n1C ZINC000573713490 377112085 /nfs/dbraw/zinc/11/20/85/377112085.db2.gz VJGCRIUUPJTEAE-LBPRGKRZSA-N 2 2 323.357 -0.259 20 5 DBBDLP Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CC[N@@H+](C)C[C@@H]1C[NH3+] ZINC000162305379 380163270 /nfs/dbraw/zinc/16/32/70/380163270.db2.gz GNWQDPRDSINYRG-NSHDSACASA-N 2 2 310.358 -0.409 20 5 DBBDLP Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CC[N@H+](C)C[C@@H]1C[NH3+] ZINC000162305379 380163275 /nfs/dbraw/zinc/16/32/75/380163275.db2.gz GNWQDPRDSINYRG-NSHDSACASA-N 2 2 310.358 -0.409 20 5 DBBDLP COC(=O)[C@@H]1C[C@H](Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C[NH2+]1 ZINC001164304972 833204705 /nfs/dbraw/zinc/20/47/05/833204705.db2.gz KHBZTVGDBBAXMX-IUCAKERBSA-N 2 2 322.325 -0.613 20 5 DBBDLP NC(=O)c1nc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)ccc1[N+](=O)[O-] ZINC001169067306 833333627 /nfs/dbraw/zinc/33/36/27/833333627.db2.gz PKUAKENZTSMKBX-SSDOTTSWSA-N 2 2 306.282 -0.864 20 5 DBBDLP COC(=O)[C@@H]1C[C@@H](Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C[NH2+]1 ZINC001158260096 832101283 /nfs/dbraw/zinc/10/12/83/832101283.db2.gz URSMANCKJZWCQU-BDAKNGLRSA-N 2 2 322.325 -0.613 20 5 DBBDLP NC(=O)c1ccc(C[NH2+]C2(CO)CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000595901196 376044432 /nfs/dbraw/zinc/04/44/32/376044432.db2.gz DKVHTSSPYGXZLG-UHFFFAOYSA-N 2 2 308.338 -0.102 20 5 DBBDLP Cn1cc([N+](=O)[O-])c(C(=O)NCC[N@H+](C)CCC[NH+](C)C)n1 ZINC000597989601 376188183 /nfs/dbraw/zinc/18/81/83/376188183.db2.gz GSWZOYDXFRQMLD-UHFFFAOYSA-N 2 2 312.374 -0.058 20 5 DBBDLP Cn1cc([N+](=O)[O-])c(C(=O)NCC[N@@H+](C)CCC[NH+](C)C)n1 ZINC000597989601 376188186 /nfs/dbraw/zinc/18/81/86/376188186.db2.gz GSWZOYDXFRQMLD-UHFFFAOYSA-N 2 2 312.374 -0.058 20 5 DBBDLP C[NH+](C)C[C@@H](O)C[NH2+]C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000573490863 377105942 /nfs/dbraw/zinc/10/59/42/377105942.db2.gz QIISGQZQBDPVBW-QWHCGFSZSA-N 2 2 313.354 -0.153 20 5 DBBDLP Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CC[N@@H+](C)C[C@H]1C[NH3+] ZINC000162305521 380163149 /nfs/dbraw/zinc/16/31/49/380163149.db2.gz GNWQDPRDSINYRG-LLVKDONJSA-N 2 2 310.358 -0.409 20 5 DBBDLP Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CC[N@H+](C)C[C@H]1C[NH3+] ZINC000162305521 380163157 /nfs/dbraw/zinc/16/31/57/380163157.db2.gz GNWQDPRDSINYRG-LLVKDONJSA-N 2 2 310.358 -0.409 20 5 DBBDLP C[N@H+](CCn1ccc([N+](=O)[O-])n1)CC(=O)N1CC[NH+](C)CC1 ZINC000602989619 382640136 /nfs/dbraw/zinc/64/01/36/382640136.db2.gz WLZSYSXKRVIZTF-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP C[N@@H+](CCn1ccc([N+](=O)[O-])n1)CC(=O)N1CC[NH+](C)CC1 ZINC000602989619 382640137 /nfs/dbraw/zinc/64/01/37/382640137.db2.gz WLZSYSXKRVIZTF-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP O=C(CC[NH2+]CC[N+](=O)[O-])N1CCN(c2cccc[nH+]2)CC1 ZINC000905078682 807444531 /nfs/dbraw/zinc/44/45/31/807444531.db2.gz AZQXZWZEONFKCG-UHFFFAOYSA-N 2 2 307.354 -0.013 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCCNC(=O)Cc1c[nH]c[nH+]1 ZINC001167355594 833296358 /nfs/dbraw/zinc/29/63/58/833296358.db2.gz RCQBEUKQNOKSJJ-UHFFFAOYSA-N 2 2 321.341 -0.110 20 5 DBBDLP COC(=O)c1ncc([N+](=O)[O-])cc1-n1c[nH+]cc1C[C@@H]([NH3+])CO ZINC001169076392 833334290 /nfs/dbraw/zinc/33/42/90/833334290.db2.gz RNAUKSDDOMNXMP-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP COC(=O)c1cc([N+](=O)[O-])ncc1-n1c[nH+]cc1C[C@@H]([NH3+])CO ZINC001169076743 833334408 /nfs/dbraw/zinc/33/44/08/833334408.db2.gz WUVQSMJRMCVUFA-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP COC(=O)[C@@H]1C[C@@H](Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C[NH2+]1 ZINC001169130164 833335621 /nfs/dbraw/zinc/33/56/21/833335621.db2.gz KHBZTVGDBBAXMX-BDAKNGLRSA-N 2 2 322.325 -0.613 20 5 DBBDLP COC(=O)[C@@H]1C[C@H](Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C[NH2+]1 ZINC001156251096 831977334 /nfs/dbraw/zinc/97/73/34/831977334.db2.gz URSMANCKJZWCQU-IUCAKERBSA-N 2 2 322.325 -0.613 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1ncc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC001158203533 832099139 /nfs/dbraw/zinc/09/91/39/832099139.db2.gz CTNAEDOHWLSVOL-SSDOTTSWSA-N 2 2 308.254 -0.054 20 5 DBBDLP COc1nc(C)c([N+](=O)[O-])c(-n2c[nH+]cc2C[C@@H]([NH3+])CO)n1 ZINC001158204627 832099371 /nfs/dbraw/zinc/09/93/71/832099371.db2.gz SCXRCMXWENLBHY-MRVPVSSYSA-N 2 2 308.298 -0.250 20 5 DBBDLP C[NH+](C)C[C@@H](O)C[NH2+]C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000573490864 377105420 /nfs/dbraw/zinc/10/54/20/377105420.db2.gz QIISGQZQBDPVBW-STQMWFEESA-N 2 2 313.354 -0.153 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-] ZINC001169071870 833333946 /nfs/dbraw/zinc/33/39/46/833333946.db2.gz GWWGEQNTQIDTEW-SECBINFHSA-N 3 2 319.325 -0.881 20 5 DBBDLP CCN(c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])C1C[NH+](C)C1 ZINC001157455878 832044590 /nfs/dbraw/zinc/04/45/90/832044590.db2.gz VVFMWFSWMBCEDL-UHFFFAOYSA-N 2 2 321.385 -0.065 20 5 DBBDLP COC(=O)c1ccnc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)c1[N+](=O)[O-] ZINC001158206157 832099181 /nfs/dbraw/zinc/09/91/81/832099181.db2.gz AMIFGXNECLTJPB-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP O=C1C[NH2+]CCN1[C@H]1CCC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000362831957 375030970 /nfs/dbraw/zinc/03/09/70/375030970.db2.gz VBBUSGQNVVPWPG-LBPRGKRZSA-N 2 2 322.369 -0.313 20 5 DBBDLP O=C1C[NH2+]CCN1[C@H]1CCC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000362831957 375030973 /nfs/dbraw/zinc/03/09/73/375030973.db2.gz VBBUSGQNVVPWPG-LBPRGKRZSA-N 2 2 322.369 -0.313 20 5 DBBDLP C[NH+](C)C[C@H](O)C[NH2+]C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000573490862 377106629 /nfs/dbraw/zinc/10/66/29/377106629.db2.gz QIISGQZQBDPVBW-OLZOCXBDSA-N 2 2 313.354 -0.153 20 5 DBBDLP C[N@H+](C[C@H](O)C[NH3+])[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355515 382506475 /nfs/dbraw/zinc/50/64/75/382506475.db2.gz PTIVAGXMAMXMQH-CHWSQXEVSA-N 2 2 308.338 -0.049 20 5 DBBDLP C[N@@H+](C[C@H](O)C[NH3+])[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000420355515 382506487 /nfs/dbraw/zinc/50/64/87/382506487.db2.gz PTIVAGXMAMXMQH-CHWSQXEVSA-N 2 2 308.338 -0.049 20 5 DBBDLP NC(=O)c1cc([N+](=O)[O-])cnc1-n1c[nH+]cc1C[C@@H]([NH3+])CO ZINC001169067657 833333561 /nfs/dbraw/zinc/33/35/61/833333561.db2.gz VGYOYCVTTDXCGD-SSDOTTSWSA-N 2 2 306.282 -0.864 20 5 DBBDLP C[NH+]1CCN(C(=[NH2+])Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001157920173 832073542 /nfs/dbraw/zinc/07/35/42/832073542.db2.gz HQRCNWVSGNEFHF-UHFFFAOYSA-N 3 2 320.357 -0.334 20 5 DBBDLP C[NH+](C)C[C@@H](O)C[NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000592429510 375804545 /nfs/dbraw/zinc/80/45/45/375804545.db2.gz HNEKTXUKMAAOHE-RYUDHWBXSA-N 2 2 313.354 -0.153 20 5 DBBDLP C[NH+]1CCN(C(=O)C[NH2+]C2CC(n3cc([N+](=O)[O-])cn3)C2)CC1 ZINC000876985091 806818329 /nfs/dbraw/zinc/81/83/29/806818329.db2.gz STOIKMDYNJAFDV-UHFFFAOYSA-N 2 2 322.369 -0.142 20 5 DBBDLP CCOC(=O)[C@H]([NH3+])CNc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001161950803 833065848 /nfs/dbraw/zinc/06/58/48/833065848.db2.gz ODAALARXAFXCGD-MRVPVSSYSA-N 2 2 310.314 -0.626 20 5 DBBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1c[n+]([O-])c(Cl)cc1[N+](=O)[O-] ZINC001169067102 833333553 /nfs/dbraw/zinc/33/35/53/833333553.db2.gz OUMUBFYYLIUBBO-SSDOTTSWSA-N 2 2 313.701 -0.071 20 5 DBBDLP COC(=O)c1cc([N+](=O)[O-])cc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)n1 ZINC001169072502 833333888 /nfs/dbraw/zinc/33/38/88/833333888.db2.gz UFLPQWXJOWYVQM-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)CCn1cc[nH+]c1 ZINC001132079626 830587591 /nfs/dbraw/zinc/58/75/91/830587591.db2.gz FDPRDHYEBDGXKW-UHFFFAOYSA-N 2 2 321.341 -0.179 20 5 DBBDLP C[N@@H+]1CCO[C@H](CNc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C1 ZINC001162684156 833116431 /nfs/dbraw/zinc/11/64/31/833116431.db2.gz RWAUDMWDYNILMZ-SNVBAGLBSA-N 2 2 308.342 -0.186 20 5 DBBDLP C[N@H+]1CCO[C@H](CNc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C1 ZINC001162684156 833116436 /nfs/dbraw/zinc/11/64/36/833116436.db2.gz RWAUDMWDYNILMZ-SNVBAGLBSA-N 2 2 308.342 -0.186 20 5 DBBDLP C[NH+](C)/C=C/c1cc(N2CC[NH2+][C@@H](C(N)=O)C2)ncc1[N+](=O)[O-] ZINC001166725253 833279642 /nfs/dbraw/zinc/27/96/42/833279642.db2.gz ZNMZMQZYVUVUQL-JOAKQRRISA-N 2 2 320.353 -0.214 20 5 DBBDLP C[N@H+](CCn1cc([N+](=O)[O-])cn1)CC(=O)N1CC[NH+](C)CC1 ZINC000602989208 382640054 /nfs/dbraw/zinc/64/00/54/382640054.db2.gz HNXXIQBKBNFKQF-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP C[N@@H+](CCn1cc([N+](=O)[O-])cn1)CC(=O)N1CC[NH+](C)CC1 ZINC000602989208 382640055 /nfs/dbraw/zinc/64/00/55/382640055.db2.gz HNXXIQBKBNFKQF-UHFFFAOYSA-N 2 2 310.358 -0.503 20 5 DBBDLP C[NH+](C)C1CC[NH+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)CC1 ZINC000267250543 524039737 /nfs/dbraw/zinc/03/97/37/524039737.db2.gz MDLWVLSOJUYRHU-UHFFFAOYSA-N 2 2 324.385 -0.067 20 5 DBBDLP C[N@@H+]1CCO[C@@H](CNc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C1 ZINC001162684155 833116798 /nfs/dbraw/zinc/11/67/98/833116798.db2.gz RWAUDMWDYNILMZ-JTQLQIEISA-N 2 2 308.342 -0.186 20 5 DBBDLP C[N@H+]1CCO[C@@H](CNc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])C1 ZINC001162684155 833116801 /nfs/dbraw/zinc/11/68/01/833116801.db2.gz RWAUDMWDYNILMZ-JTQLQIEISA-N 2 2 308.342 -0.186 20 5 DBBDLP COC(=O)c1ccc([N+](=O)[O-])c(-n2c[nH+]cc2C[C@@H]([NH3+])CO)n1 ZINC001158209185 832100120 /nfs/dbraw/zinc/10/01/20/832100120.db2.gz JZUZNZAFFJWHRO-MRVPVSSYSA-N 2 2 321.293 -0.176 20 5 DBBDLP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCCNC(=O)Cn1cc[nH+]c1 ZINC001177400009 833466555 /nfs/dbraw/zinc/46/65/55/833466555.db2.gz AHOJBFKZUIIBDV-UHFFFAOYSA-N 2 2 321.341 -0.179 20 5 DBBDLP