smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN2CCC(NC(=O)COc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000048356218 570242254 /nfs/dbraw/zinc/24/22/54/570242254.db2.gz VQYCHIZKSGJMPY-UHFFFAOYSA-N 0 3 383.448 3.063 40 5 GGBBHN CCC[C@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1 ZINC000102730767 570859528 /nfs/dbraw/zinc/85/95/28/570859528.db2.gz SRVKUUHUJMQTIZ-RCCFBDPRSA-N 0 3 381.388 3.073 40 5 GGBBHN COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1OC ZINC000008473525 1398833281 /nfs/dbraw/zinc/83/32/81/1398833281.db2.gz NWKBEUIQZBJJCK-UHFFFAOYSA-N 0 3 395.843 3.476 40 5 GGBBHN Cc1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc1[N+](=O)[O-] ZINC000409349698 231194793 /nfs/dbraw/zinc/19/47/93/231194793.db2.gz VWNCUUCHYOEBOU-ALCCZGGFSA-N 0 3 384.304 3.443 40 5 GGBBHN O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1CN1CCCCC1 ZINC000015360753 207049510 /nfs/dbraw/zinc/04/95/10/207049510.db2.gz KDNMAMVRNLBFNS-UHFFFAOYSA-N 0 3 389.477 3.059 40 5 GGBBHN CCC[C@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1 ZINC000018068060 207092317 /nfs/dbraw/zinc/09/23/17/207092317.db2.gz SRVKUUHUJMQTIZ-KSZLIROESA-N 0 3 381.388 3.073 40 5 GGBBHN CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1 ZINC000101054706 208385902 /nfs/dbraw/zinc/38/59/02/208385902.db2.gz SRVKUUHUJMQTIZ-BZSNNMDCSA-N 0 3 381.388 3.073 40 5 GGBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(C)C ZINC000409330302 528194183 /nfs/dbraw/zinc/19/41/83/528194183.db2.gz KWZZPTQGWVEDPO-SOFGYWHQSA-N 0 3 375.381 3.400 40 5 GGBBHN CCCC[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000102729660 570858627 /nfs/dbraw/zinc/85/86/27/570858627.db2.gz RKROBLKADFNWMV-IPMKNSEASA-N 0 3 395.415 3.463 40 5 GGBBHN CCN1CCC(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000014523875 570905938 /nfs/dbraw/zinc/90/59/38/570905938.db2.gz RHGXUNRXWJRLOZ-UHFFFAOYSA-N 0 3 388.390 3.016 40 5 GGBBHN Cc1cc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1[N+](=O)[O-] ZINC000216930371 211746974 /nfs/dbraw/zinc/74/69/74/211746974.db2.gz NNXVLZPHVKSNTD-UHFFFAOYSA-N 0 3 383.448 3.306 40 5 GGBBHN CCCC[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101047267 211395250 /nfs/dbraw/zinc/39/52/50/211395250.db2.gz RKROBLKADFNWMV-FHWLQOOXSA-N 0 3 395.415 3.463 40 5 GGBBHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(CC2CCCCC2)CC1 ZINC000048308706 570232245 /nfs/dbraw/zinc/23/22/45/570232245.db2.gz GWDQWRPBBNNQRN-UHFFFAOYSA-N 0 3 395.525 3.180 40 5 GGBBHN COc1ccccc1NC(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048367856 570247649 /nfs/dbraw/zinc/24/76/49/570247649.db2.gz WZNJXURHSUOTFZ-UHFFFAOYSA-N 0 3 383.448 3.497 40 5 GGBBHN CCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1[N+](=O)[O-] ZINC000006517650 570462766 /nfs/dbraw/zinc/46/27/66/570462766.db2.gz RLRWTMBAOMNFAO-UHFFFAOYSA-N 0 3 398.463 3.388 40 5 GGBBHN CCN1CCN(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000032915633 570926969 /nfs/dbraw/zinc/92/69/69/570926969.db2.gz PXYAXMNEYSJIKC-UHFFFAOYSA-N 0 3 382.464 3.293 40 5 GGBBHN O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(C[NH+]2CCCCC2)c1 ZINC000224664155 570940811 /nfs/dbraw/zinc/94/08/11/570940811.db2.gz YPQODNOLZAKOIL-UHFFFAOYSA-N 0 3 389.477 3.059 40 5 GGBBHN CCOc1ccc([C@@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1OCC ZINC000095534581 1410315639 /nfs/dbraw/zinc/31/56/39/1410315639.db2.gz YAWNGOGXDSCORE-LJQANCHMSA-N 0 3 397.435 3.149 40 5 GGBBHN CCOc1ccc([C@@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1OCC ZINC000095534581 1410315644 /nfs/dbraw/zinc/31/56/44/1410315644.db2.gz YAWNGOGXDSCORE-LJQANCHMSA-N 0 3 397.435 3.149 40 5 GGBBHN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1C ZINC000012992363 221254533 /nfs/dbraw/zinc/25/45/33/221254533.db2.gz HEBCMTNLHVMGSX-UHFFFAOYSA-N 0 3 396.491 3.358 40 5 GGBBHN CCC[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000018024261 221385684 /nfs/dbraw/zinc/38/56/84/221385684.db2.gz ZKKIRCDRNCNLIV-KSZLIROESA-N 0 3 381.388 3.073 40 5 GGBBHN COc1ccc(C(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000058014573 222037698 /nfs/dbraw/zinc/03/76/98/222037698.db2.gz UWFYIBJIJFPLEV-UHFFFAOYSA-N 0 3 391.855 3.461 40 5 GGBBHN CCN(CC)[C@@H](CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000058323921 222048766 /nfs/dbraw/zinc/04/87/66/222048766.db2.gz KOSNCWRTWNLRGN-SFHVURJKSA-N 0 3 399.447 3.179 40 5 GGBBHN CCOC(=O)c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc1 ZINC000409327764 528195600 /nfs/dbraw/zinc/19/56/00/528195600.db2.gz MPEOZDCIFUFMER-NTMALXAHSA-N 0 3 397.343 3.403 40 5 GGBBHN CN(C)CCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000048355002 570243683 /nfs/dbraw/zinc/24/36/83/570243683.db2.gz PJUZHIYFOPSFDZ-UHFFFAOYSA-N 0 3 377.828 3.119 40 5 GGBBHN COc1ccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cc1[N+](=O)[O-] ZINC000264222929 570721643 /nfs/dbraw/zinc/72/16/43/570721643.db2.gz WIXWHXODBUBGFK-UHFFFAOYSA-N 0 3 395.459 3.266 40 5 GGBBHN CC(C)[C@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000025536657 570758286 /nfs/dbraw/zinc/75/82/86/570758286.db2.gz OOBWPGMKZXACHC-NRFANRHFSA-N 0 3 381.476 3.336 40 5 GGBBHN CC(C)C[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000102734036 570859456 /nfs/dbraw/zinc/85/94/56/570859456.db2.gz OQTSTRMAGBTNRN-IPMKNSEASA-N 0 3 395.415 3.319 40 5 GGBBHN CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(OC)ccc(OC)c13 ZINC000005499387 204136750 /nfs/dbraw/zinc/13/67/50/204136750.db2.gz GVUCPNKYHGBWCF-UHFFFAOYSA-N 0 3 394.475 3.210 40 5 in-vivo GGBBHN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)c1 ZINC000224823429 206029531 /nfs/dbraw/zinc/02/95/31/206029531.db2.gz VAQWCTUOTBVFID-UHFFFAOYSA-N 0 3 389.477 3.059 40 5 GGBBHN COc1ccccc1NC(=O)C1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000048362727 570244805 /nfs/dbraw/zinc/24/48/05/570244805.db2.gz GTBKKCPFRPMLSA-UHFFFAOYSA-N 0 3 399.447 3.333 40 5 GGBBHN CCC[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000102728300 570858741 /nfs/dbraw/zinc/85/87/41/570858741.db2.gz ZKKIRCDRNCNLIV-RCCFBDPRSA-N 0 3 381.388 3.073 40 5 GGBBHN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000015360746 570927099 /nfs/dbraw/zinc/92/70/99/570927099.db2.gz OKHYSOIVCQVLCP-UHFFFAOYSA-N 0 3 389.477 3.059 40 5 GGBBHN CC(C)C[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000017918949 207091126 /nfs/dbraw/zinc/09/11/26/207091126.db2.gz OQTSTRMAGBTNRN-OTWHNJEPSA-N 0 3 395.415 3.319 40 5 GGBBHN CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1 ZINC000020154282 207180822 /nfs/dbraw/zinc/18/08/22/207180822.db2.gz UFJQHDGRVGSUCR-UHFFFAOYSA-N 0 3 384.436 3.044 40 5 GGBBHN O=C(CCc1ccccc1)NC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048374273 570247221 /nfs/dbraw/zinc/24/72/21/570247221.db2.gz QOKOTXSZSQNHHL-UHFFFAOYSA-N 0 3 381.476 3.351 40 5 GGBBHN CC(C)N(CCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(C)C ZINC000012741930 570986451 /nfs/dbraw/zinc/98/64/51/570986451.db2.gz KYVQOAHISXQHKU-UHFFFAOYSA-N 0 3 379.504 3.390 40 5 GGBBHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(O)ccc1n2C ZINC000000598887 209250216 /nfs/dbraw/zinc/25/02/16/209250216.db2.gz ZDUZYDDAHVZGCI-UHFFFAOYSA-N 0 3 376.460 3.185 40 5 GGBBHN CCC[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101041446 211394892 /nfs/dbraw/zinc/39/48/92/211394892.db2.gz ZKKIRCDRNCNLIV-BZSNNMDCSA-N 0 3 381.388 3.073 40 5 GGBBHN CCN(CCO)CCNc1ccc(C)c2sc3cc(OC)ccc3c(=O)c12 ZINC000004523043 570381792 /nfs/dbraw/zinc/38/17/92/570381792.db2.gz HITOZCIVCZWXRR-UHFFFAOYSA-N 0 3 386.517 3.458 40 5 GGBBHN CC(C)[C@@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000025536652 570758174 /nfs/dbraw/zinc/75/81/74/570758174.db2.gz OOBWPGMKZXACHC-OAQYLSRUSA-N 0 3 381.476 3.336 40 5 GGBBHN COc1cc(OC)c(OC)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000008469647 1398832654 /nfs/dbraw/zinc/83/26/54/1398832654.db2.gz WDMGJIMSVSXJSH-UHFFFAOYSA-N 0 3 395.843 3.476 40 5 GGBBHN CCOc1ccc([C@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1OCC ZINC000095534580 1410315203 /nfs/dbraw/zinc/31/52/03/1410315203.db2.gz YAWNGOGXDSCORE-IBGZPJMESA-N 0 3 397.435 3.149 40 5 GGBBHN CCOc1ccc([C@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1OCC ZINC000095534580 1410315209 /nfs/dbraw/zinc/31/52/09/1410315209.db2.gz YAWNGOGXDSCORE-IBGZPJMESA-N 0 3 397.435 3.149 40 5 GGBBHN O=c1c(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)coc2c(Cl)cc(Cl)cc12 ZINC000409380958 231198593 /nfs/dbraw/zinc/19/85/93/231198593.db2.gz QENKPGRDVJRMRT-OWOJBTEDSA-N 0 3 396.142 3.380 40 5 GGBBHN Cc1ccc(C(=O)NCCN2CCCC2)c([N+](=O)[O-])c1OCc1ccccc1 ZINC000001873305 212258978 /nfs/dbraw/zinc/25/89/78/212258978.db2.gz FAYYNZDQSSJASV-UHFFFAOYSA-N 0 3 383.448 3.308 40 5 GGBBHN CCN(CC)CCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 ZINC000001645600 212251859 /nfs/dbraw/zinc/25/18/59/212251859.db2.gz NRWZCQQXDMICFD-UHFFFAOYSA-N 0 3 394.500 3.134 40 5 GGBBHN O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(C[NH+]2CCCCC2)cc1 ZINC000015357112 221335398 /nfs/dbraw/zinc/33/53/98/221335398.db2.gz MJNDVOXSOPZNJG-UHFFFAOYSA-N 0 3 389.477 3.059 40 5 GGBBHN CCN(CC)[C@H](CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000058323925 222049707 /nfs/dbraw/zinc/04/97/07/222049707.db2.gz KOSNCWRTWNLRGN-GOSISDBHSA-N 0 3 399.447 3.179 40 5 GGBBHN CC(C)C[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101075237 528610560 /nfs/dbraw/zinc/61/05/60/528610560.db2.gz OQTSTRMAGBTNRN-FHWLQOOXSA-N 0 3 395.415 3.319 40 5 GGBBHN CCN1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000006517631 570482300 /nfs/dbraw/zinc/48/23/00/570482300.db2.gz KRXIBUOHYRERDQ-IZZDOVSWSA-N 0 3 380.448 3.389 40 5 GGBBHN Cc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000023054818 570894483 /nfs/dbraw/zinc/89/44/83/570894483.db2.gz MFHICKQOPBKOSM-UHFFFAOYSA-N 0 3 382.464 3.050 40 5 GGBBHN