smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000036838478 712499686 /nfs/dbraw/zinc/49/96/86/712499686.db2.gz RQNKVBZTOOGBSI-JTQLQIEISA-N -1 0 238.243 2.260 20 5 BEBDRM Cc1nnc([N-]c2cc(F)cc([N+](=O)[O-])c2)o1 ZINC001216480526 971092384 /nfs/dbraw/zinc/09/23/84/971092384.db2.gz CZSIUVMBUSRIRV-UHFFFAOYSA-N -1 0 238.178 2.169 20 5 BEBDRM O=[N+]([O-])c1[n-]cnc1-c1nnc(C2CCCC2)o1 ZINC001257568476 971453101 /nfs/dbraw/zinc/45/31/01/971453101.db2.gz XFWMZNFDOPHFFZ-UHFFFAOYSA-N -1 0 249.230 2.026 20 5 BEBDRM C/C(=C\C(=O)[O-])COc1ccccc1[N+](=O)[O-] ZINC000111456853 958431985 /nfs/dbraw/zinc/43/19/85/958431985.db2.gz ZKMKPNJGYSDBMK-SOFGYWHQSA-N -1 0 237.211 2.005 20 5 BEBDRM O=C([O-])c1cccc(OCC2CC2)c1[N+](=O)[O-] ZINC000157641012 959072653 /nfs/dbraw/zinc/07/26/53/959072653.db2.gz NEVYKMKXOIWKHF-UHFFFAOYSA-N -1 0 237.211 2.082 20 5 BEBDRM CCCc1nnc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC001253938560 969422773 /nfs/dbraw/zinc/42/27/73/969422773.db2.gz MTDJYXDZLFKKJB-UHFFFAOYSA-N -1 0 249.226 2.303 20 5 BEBDRM CCCc1nnc(-c2cccc([N+](=O)[O-])c2[O-])o1 ZINC001254025911 969448574 /nfs/dbraw/zinc/44/85/74/969448574.db2.gz DAPLYQHDVHMKPE-UHFFFAOYSA-N -1 0 249.226 2.303 20 5 BEBDRM CCCc1nnc(-c2ccc([O-])cc2[N+](=O)[O-])o1 ZINC001254026693 969453199 /nfs/dbraw/zinc/45/31/99/969453199.db2.gz YXEPZKNUMPJCCC-UHFFFAOYSA-N -1 0 249.226 2.303 20 5 BEBDRM CCO[C@H](C)COc1cccc([O-])c1[N+](=O)[O-] ZINC001225619912 974599099 /nfs/dbraw/zinc/59/90/99/974599099.db2.gz KLGQCNUBBJIXFK-MRVPVSSYSA-N -1 0 241.243 2.104 20 5 BEBDRM O=[N+]([O-])c1c([O-])cccc1OC1CC=CC1 ZINC001225623871 974600881 /nfs/dbraw/zinc/60/08/81/974600881.db2.gz UGRDWXYCQUMCKB-UHFFFAOYSA-N -1 0 221.212 2.398 20 5 BEBDRM Cc1nonc1[N-]c1ccc([N+](=O)[O-])cc1 ZINC001174475416 976793310 /nfs/dbraw/zinc/79/33/10/976793310.db2.gz KTXYEUGEASGYQI-UHFFFAOYSA-N -1 0 220.188 2.030 20 5 BEBDRM Cc1cc(=O)c([N+](=O)[O-])c(O[C@@H]2C=CCC2)[n-]1 ZINC001231264074 977546376 /nfs/dbraw/zinc/54/63/76/977546376.db2.gz OKPSKNQFIPSGFR-MRVPVSSYSA-N -1 0 236.227 2.101 20 5 BEBDRM C[C@H](Sc1ccsc1[N+](=O)[O-])C(=O)[O-] ZINC000003030588 978700822 /nfs/dbraw/zinc/70/08/22/978700822.db2.gz RFBAXPSXNFBWTI-BYPYZUCNSA-N -1 0 233.270 2.222 20 5 BEBDRM O=C([O-])c1cccc(OCCCF)c1[N+](=O)[O-] ZINC001602449668 979115767 /nfs/dbraw/zinc/11/57/67/979115767.db2.gz QMHJKPHFRCKRIX-UHFFFAOYSA-N -1 0 243.190 2.031 20 5 BEBDRM C/C(=C\CNc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC001602976616 979353875 /nfs/dbraw/zinc/35/38/75/979353875.db2.gz YYTOUHKSRWNVGU-SOFGYWHQSA-N -1 0 236.227 2.038 20 5 BEBDRM CCCc1nnc(-c2cc([O-])ccc2[N+](=O)[O-])o1 ZINC001254026563 986465130 /nfs/dbraw/zinc/46/51/30/986465130.db2.gz UNLXFJYNHBIIMQ-UHFFFAOYSA-N -1 0 249.226 2.303 20 5 BEBDRM Cc1cc(NCCCC(=O)[O-])ccc1[N+](=O)[O-] ZINC000035277153 178158049 /nfs/dbraw/zinc/15/80/49/178158049.db2.gz LISKRFBWXGLEOH-UHFFFAOYSA-N -1 0 238.243 2.180 20 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ZINC000127700314 636767033 /nfs/dbraw/zinc/76/70/33/636767033.db2.gz MHKGPIIGLLMMAZ-JGVFFNPUSA-N -1 0 238.243 2.116 20 5 BEBDRM C[C@@H](C(=O)[O-])[C@H](C)Nc1ccc([N+](=O)[O-])cc1 ZINC000127701039 636768899 /nfs/dbraw/zinc/76/88/99/636768899.db2.gz MHKGPIIGLLMMAZ-SFYZADRCSA-N -1 0 238.243 2.116 20 5 BEBDRM C/C=C(\C)C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000180765344 642813161 /nfs/dbraw/zinc/81/31/61/642813161.db2.gz CRFUXTAGBKWLEE-XVNBXDOJSA-N -1 0 236.227 2.205 20 5 BEBDRM CCCOc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000166885467 959324450 /nfs/dbraw/zinc/32/44/50/959324450.db2.gz UBWIVYNUHXYGEK-UHFFFAOYSA-N -1 0 225.200 2.082 20 5 BEBDRM C[C@@H](Sc1c(F)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000168087892 967676255 /nfs/dbraw/zinc/67/62/55/967676255.db2.gz OJFJHTWXTJIBGR-RXMQYKEDSA-N -1 0 245.231 2.299 20 5 BEBDRM CCCc1nnc(-c2c([O-])cccc2[N+](=O)[O-])o1 ZINC001254026662 969454541 /nfs/dbraw/zinc/45/45/41/969454541.db2.gz XUIACGQCDBYULN-UHFFFAOYSA-N -1 0 249.226 2.303 20 5 BEBDRM O=[N+]([O-])c1cc(Nc2ncco2)ccc1[O-] ZINC001210392580 969882511 /nfs/dbraw/zinc/88/25/11/969882511.db2.gz HCNAVEKQDXRYJB-UHFFFAOYSA-N -1 0 221.172 2.032 20 5 BEBDRM Cc1nnc([N-]c2cc([N+](=O)[O-])ccc2C)o1 ZINC001211284832 970218880 /nfs/dbraw/zinc/21/88/80/970218880.db2.gz ORPHLFHHEXOXFD-UHFFFAOYSA-N -1 0 234.215 2.338 20 5 BEBDRM C[C@H](S/C=C/c1ccc([N+](=O)[O-])o1)C(=O)[O-] ZINC001609991607 970633480 /nfs/dbraw/zinc/63/34/80/970633480.db2.gz NTPPNGHSGIRPMD-OVCGOVNKSA-N -1 0 243.240 2.365 20 5 BEBDRM Cc1nnc([N-]c2ccccc2[N+](=O)[O-])o1 ZINC001206140274 974092195 /nfs/dbraw/zinc/09/21/95/974092195.db2.gz OIJUAAXOOSUGQK-UHFFFAOYSA-N -1 0 220.188 2.030 20 5 BEBDRM CC(C)OCCOc1cccc([O-])c1[N+](=O)[O-] ZINC001225621051 974596591 /nfs/dbraw/zinc/59/65/91/974596591.db2.gz AFUYWOYDPKQWMX-UHFFFAOYSA-N -1 0 241.243 2.104 20 5 BEBDRM C[C@H](Oc1[nH]ccc(=O)c1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001225665995 974635307 /nfs/dbraw/zinc/63/53/07/974635307.db2.gz FDVGEZSAGFZGKV-QMMMGPOBSA-N -1 0 247.230 2.163 20 5 BEBDRM CCNc1ccc([N+](=O)[O-])c(C(=O)[O-])c1Cl ZINC001596504368 984258740 /nfs/dbraw/zinc/25/87/40/984258740.db2.gz NKYQRGBMGMPZNY-UHFFFAOYSA-N -1 0 244.634 2.378 20 5 BEBDRM Cc1cc(S[C@@H](C)C(=O)[O-])ccc1[N+](=O)[O-] ZINC000035277197 178218883 /nfs/dbraw/zinc/21/88/83/178218883.db2.gz YYDDVWJWSFCPBT-ZETCQYMHSA-N -1 0 241.268 2.468 20 5 BEBDRM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)C12CC(C1)C2 ZINC000599749869 349253491 /nfs/dbraw/zinc/25/34/91/349253491.db2.gz DNZBFSDAYXDDQU-UHFFFAOYSA-N -1 0 248.238 2.039 20 5 BEBDRM Cc1cc(N[C@@H](C)CC(=O)[O-])ccc1[N+](=O)[O-] ZINC000035277171 188255014 /nfs/dbraw/zinc/25/50/14/188255014.db2.gz GBCLIKAOHCPPQS-QMMMGPOBSA-N -1 0 238.243 2.178 20 5 BEBDRM C/C=C/C=C\C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000385162812 356912879 /nfs/dbraw/zinc/91/28/79/356912879.db2.gz VENQZXBYEUITFG-IAROGAJJSA-N -1 0 248.238 2.371 20 5 BEBDRM C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-] ZINC000035407301 357226210 /nfs/dbraw/zinc/22/62/10/357226210.db2.gz 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587867067 /nfs/dbraw/zinc/86/70/67/587867067.db2.gz JALBSAZNLDWXKQ-UHFFFAOYSA-N -1 0 239.227 2.144 20 5 BEBDRM O=C(O[C@H]1C=CCCC1)c1ccc([N+](=O)[O-])[n-]1 ZINC000870637403 589679462 /nfs/dbraw/zinc/67/94/62/589679462.db2.gz IVCHYTFRLPMVME-QMMMGPOBSA-N -1 0 236.227 2.188 20 5 BEBDRM O=C([O-])CSCc1c(F)cccc1[N+](=O)[O-] ZINC000738620044 600058130 /nfs/dbraw/zinc/05/81/30/600058130.db2.gz VWFBDASFXWCFGI-UHFFFAOYSA-N -1 0 245.231 2.052 20 5 BEBDRM CCON(CC)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000879799130 635889053 /nfs/dbraw/zinc/88/90/53/635889053.db2.gz JVLGNBNLBBYWPF-UHFFFAOYSA-N -1 0 240.259 2.074 20 5 BEBDRM O=C(Oc1ccccc1)c1ccc([N+](=O)[O-])[n-]1 ZINC000916852027 641982512 /nfs/dbraw/zinc/98/25/12/641982512.db2.gz DCXOWHTUIUEDJZ-UHFFFAOYSA-N -1 0 232.195 2.142 20 5 BEBDRM CCCCCOC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000919665830 642370651 /nfs/dbraw/zinc/37/06/51/642370651.db2.gz RAKKYIGAFRAIJQ-UHFFFAOYSA-N -1 0 226.232 2.270 20 5 BEBDRM O=C([O-])c1ccc([N+](=O)[O-])c(N[C@H]2CC23CC3)c1 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