smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H]1CS(=O)(=O)c2ccc([N+](=O)[O-])cc21 ZINC000685965569 538911911 /nfs/dbraw/zinc/91/19/11/538911911.db2.gz JVNXHLQABKLOSY-ZETCQYMHSA-N 0 0 228.229 0.382 10 5 BCBERN Cc1cc([N+](=O)[O-])ccc1NC(=O)CO ZINC000021952950 178273215 /nfs/dbraw/zinc/27/32/15/178273215.db2.gz DBQQCTILQBYARH-UHFFFAOYSA-N 0 0 210.189 0.834 10 5 BCBERN C[C@@H](c1ccc([N+](=O)[O-])cc1)S(N)(=O)=O ZINC000050350485 539011034 /nfs/dbraw/zinc/01/10/34/539011034.db2.gz QKSSRFRRJOEJNO-LURJTMIESA-N 0 0 230.245 0.944 10 5 BCBERN COC(=O)C[C@H](C[N+](=O)[O-])[C@H]1CCCOC1 ZINC000145522405 343190172 /nfs/dbraw/zinc/19/01/72/343190172.db2.gz CEWMTCIBJDKGMC-DTWKUNHWSA-N 0 0 231.248 0.869 10 5 BCBERN CNc1ncnc(NCCOC)c1[N+](=O)[O-] ZINC000040595817 187264204 /nfs/dbraw/zinc/26/42/04/187264204.db2.gz AMIVJRPUDJHNPS-UHFFFAOYSA-N 0 0 227.224 0.485 10 5 BCBERN O=[N+]([O-])c1cnsc1N1CCOCC1 ZINC000205490025 343630265 /nfs/dbraw/zinc/63/02/65/343630265.db2.gz XGNGNVVYESAQCH-UHFFFAOYSA-N 0 0 215.234 0.888 10 5 BCBERN Cc1nc(-n2cncn2)ccc1[N+](=O)[O-] ZINC000115299219 347026095 /nfs/dbraw/zinc/02/60/95/347026095.db2.gz PHMYMXPGPWPXPI-UHFFFAOYSA-N 0 0 205.177 0.879 10 5 BCBERN COC(=O)C[C@@H](C[N+](=O)[O-])[C@H]1CCCO1 ZINC000145523499 344294431 /nfs/dbraw/zinc/29/44/31/344294431.db2.gz RRTCVVIXLNANHM-JGVFFNPUSA-N 0 0 217.221 0.621 10 5 BCBERN O=[N+]([O-])c1ccc(N[C@@H]2C[C@H]2CO)nc1 ZINC000378682220 345455284 /nfs/dbraw/zinc/45/52/84/345455284.db2.gz XRCCLZWBVYIADA-POYBYMJQSA-N 0 0 209.205 0.783 10 5 BCBERN COC(=O)c1c(N)c([N+](=O)[O-])ccc1OC ZINC000034613501 347276460 /nfs/dbraw/zinc/27/64/60/347276460.db2.gz UPIAJDVAEDZHGL-UHFFFAOYSA-N 0 0 226.188 0.972 10 5 BCBERN CCCCOC[C@H](O)Cn1cnc([N+](=O)[O-])c1 ZINC000193253350 347393865 /nfs/dbraw/zinc/39/38/65/347393865.db2.gz XKOIXROPCJCKCG-SECBINFHSA-N 0 0 243.263 0.969 10 5 BCBERN O=C(NC1CC(CO)C1)c1ccc([N+](=O)[O-])[nH]1 ZINC000598531791 348990815 /nfs/dbraw/zinc/99/08/15/348990815.db2.gz WYKUXSNRINWXQF-UHFFFAOYSA-N 0 0 239.231 0.424 10 5 BCBERN O=[N+]([O-])c1cnc(N[C@H]2CCOC[C@H]2O)s1 ZINC000599176936 349109702 /nfs/dbraw/zinc/10/97/02/349109702.db2.gz NZCNBJKHHADERT-NTSWFWBYSA-N 0 0 245.260 0.613 10 5 BCBERN Cc1ncc([N+](=O)[O-])n1CC[NH2+]CCC(=O)[O-] ZINC000035386260 180175990 /nfs/dbraw/zinc/17/59/90/180175990.db2.gz KITMWDUDJDAIRT-UHFFFAOYSA-N 0 0 242.235 0.164 10 5 BCBERN O=[N+]([O-])C[C@@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000211238185 351121307 /nfs/dbraw/zinc/12/13/07/351121307.db2.gz FHCXFDYEIWFHKV-BDAKNGLRSA-N 0 0 231.248 0.700 10 5 BCBERN C[C@]1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000044713301 352384354 /nfs/dbraw/zinc/38/43/54/352384354.db2.gz TWJGCWSKMIFLCU-SECBINFHSA-N 0 0 208.173 0.754 10 5 BCBERN O=[N+]([O-])c1nc[nH]c1[C@H](O)C(F)(F)F ZINC000039055568 187941354 /nfs/dbraw/zinc/94/13/54/187941354.db2.gz FPDMQWTVHCADKN-VKHMYHEASA-N 0 0 211.099 0.914 10 5 BCBERN CC(C)(C)[C@@H]1NC(=O)CC[C@@H]1[N+](=O)[O-] ZINC000238857251 188019900 /nfs/dbraw/zinc/01/99/00/188019900.db2.gz YLKHXXIHQSVQFK-POYBYMJQSA-N 0 0 200.238 0.956 10 5 BCBERN Cc1ccc(NCC(N)=O)c([N+](=O)[O-])c1 ZINC000036964522 188279536 /nfs/dbraw/zinc/27/95/36/188279536.db2.gz ZCRZGNCMVZEHKT-UHFFFAOYSA-N 0 0 209.205 0.800 10 5 BCBERN NC(=O)C[NH2+]CCOc1ccc([N+](=O)[O-])cc1 ZINC000038079400 181235000 /nfs/dbraw/zinc/23/50/00/181235000.db2.gz QPBDOFCJSXDXAK-UHFFFAOYSA-N 0 0 239.231 0.049 10 5 BCBERN COC(=O)Cc1cc(OC)cc([N+](=O)[O-])c1N ZINC000168571619 356422264 /nfs/dbraw/zinc/42/22/64/356422264.db2.gz LDKCROOQLRYYDY-UHFFFAOYSA-N 0 0 240.215 0.901 10 5 BCBERN NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2O1 ZINC000095761117 181273815 /nfs/dbraw/zinc/27/38/15/181273815.db2.gz ITRWBEILMMUPNL-QMMMGPOBSA-N 0 0 208.173 0.384 10 5 BCBERN CN(C)CN1c2ccc([N+](=O)[O-])cc2C(=O)C1=O ZINC000584612900 358277133 /nfs/dbraw/zinc/27/71/33/358277133.db2.gz WFKKCJJHDUDIRP-UHFFFAOYSA-N 0 0 249.226 0.643 10 5 BCBERN O=c1ccc2cc3c(ccc(=O)c3=O)cc2c1=O ZINC000584614255 358278832 /nfs/dbraw/zinc/27/88/32/358278832.db2.gz CDZFYYHUDKHTEP-UHFFFAOYSA-N 0 0 238.198 0.309 10 5 BCBERN O=[N+]([O-])C[C@@H](O)CCc1ccccc1O ZINC000584622805 358290637 /nfs/dbraw/zinc/29/06/37/358290637.db2.gz JNJCPHZGSIMARP-VIFPVBQESA-N 0 0 211.217 0.962 10 5 BCBERN CONC(=O)c1ccc([N+](=O)[O-])cc1N ZINC000584625018 358293928 /nfs/dbraw/zinc/29/39/28/358293928.db2.gz JXFVGTYBCDRRPV-UHFFFAOYSA-N 0 0 211.177 0.468 10 5 BCBERN O=[N+]([O-])[C@](F)(CO)S(=O)(=O)c1ccccc1 ZINC000584625516 358294262 /nfs/dbraw/zinc/29/42/62/358294262.db2.gz ZYLROFOYSNRJKC-MRVPVSSYSA-N 0 0 249.219 0.353 10 5 BCBERN O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1N1CCOCC1 ZINC000584661819 358312691 /nfs/dbraw/zinc/31/26/91/358312691.db2.gz XSDDPFHSKXOHOG-UHFFFAOYSA-N 0 0 243.179 0.063 10 5 BCBERN CC(C)(O)CNc1nc([N+](=O)[O-])c[nH]1 ZINC000306312301 359593171 /nfs/dbraw/zinc/59/31/71/359593171.db2.gz NFHWXPFPGJDUAY-UHFFFAOYSA-N 0 0 200.198 0.501 10 5 BCBERN NC(=O)c1cnc([N+](=O)[O-])cc1OC1CC1 ZINC000095735843 181308340 /nfs/dbraw/zinc/30/83/40/181308340.db2.gz KWKOSUMLUKYNOQ-UHFFFAOYSA-N 0 0 223.188 0.630 10 5 BCBERN COC(=O)Cc1cc(N)ccc1[N+](=O)[O-] ZINC000238388856 360989908 /nfs/dbraw/zinc/98/99/08/360989908.db2.gz NNEOKLKODKEOQS-UHFFFAOYSA-N 0 0 210.189 0.893 10 5 BCBERN CCOC(=O)[C@@](O)(CC(C)C)C[N+](=O)[O-] ZINC000036439059 361135620 /nfs/dbraw/zinc/13/56/20/361135620.db2.gz DBCFWAHIFYIONU-SECBINFHSA-N 0 0 219.237 0.603 10 5 BCBERN COc1nc(S(C)(=O)=O)ccc1[N+](=O)[O-] ZINC000223682376 368364742 /nfs/dbraw/zinc/36/47/42/368364742.db2.gz ZRDRZNILQMCFKW-UHFFFAOYSA-N 0 0 232.217 0.402 10 5 BCBERN C[C@@H]1C[C@H](O)CCN1c1c([N+](=O)[O-])ncn1C ZINC000601213702 371737817 /nfs/dbraw/zinc/73/78/17/371737817.db2.gz JCEWJZYIERDWCC-HTQZYQBOSA-N 0 0 240.263 0.678 10 5 BCBERN C[C@@H](O)[C@H]([N+](=O)[O-])[C@](C)(O)Br ZINC000003128861 371879270 /nfs/dbraw/zinc/87/92/70/371879270.db2.gz MQHAOXSTVZHBGN-WISUUJSJSA-N 0 0 228.042 0.116 10 5 BCBERN O=C(/C=C/c1ccc([N+](=O)[O-])o1)NCCO ZINC000001569285 181836762 /nfs/dbraw/zinc/83/67/62/181836762.db2.gz PKVYRJBZUIATQI-HNQUOIGGSA-N 0 0 226.188 0.310 10 5 BCBERN O=C(NC[C@@H]1CO1)c1ccc([N+](=O)[O-])o1 ZINC000006093545 182229040 /nfs/dbraw/zinc/22/90/40/182229040.db2.gz PVZGXTBHOQSHIK-RXMQYKEDSA-N 0 0 212.161 0.316 10 5 BCBERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000056958624 182542688 /nfs/dbraw/zinc/54/26/88/182542688.db2.gz UAPQUOMPLVHDJP-IUCAKERBSA-N 0 0 236.227 0.982 10 5 BCBERN O=C1NCCN[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000095751000 182804680 /nfs/dbraw/zinc/80/46/80/182804680.db2.gz XXKGLOIHNKXWIH-SECBINFHSA-N 0 0 221.216 0.355 10 5 BCBERN O=[N+]([O-])c1ccc(N(CCO)CCO)c(O)c1 ZINC000005420560 182933301 /nfs/dbraw/zinc/93/33/01/182933301.db2.gz ULLVPKLPBOZYMK-UHFFFAOYSA-N 0 0 242.231 0.091 10 5 BCBERN C[C@@H]1CN[C@@H](c2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000536961013 384807984 /nfs/dbraw/zinc/80/79/84/384807984.db2.gz UUCBMTNACHXYST-XCBNKYQSSA-N 0 0 235.243 0.744 10 5 BCBERN NCC(F)(F)CNc1ccc([N+](=O)[O-])nc1 ZINC000164923923 385329945 /nfs/dbraw/zinc/32/99/45/385329945.db2.gz WUKPCXZZLFSTBX-UHFFFAOYSA-N 0 0 232.190 0.996 10 5 BCBERN COC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)C=CNN1 ZINC000016125260 385397904 /nfs/dbraw/zinc/39/79/04/385397904.db2.gz PAGXWYRZBXHOKK-NSHDSACASA-N 0 0 249.226 0.585 10 5 BCBERN C[C@H](NC(=O)c1c([N+](=O)[O-])cnn1C)C1CC1 ZINC000179501459 385470217 /nfs/dbraw/zinc/47/02/17/385470217.db2.gz PFFDKERGRIBYCB-LURJTMIESA-N 0 0 238.247 0.857 10 5 BCBERN Cc1ccnc(SC[C@@H](O)CO)c1[N+](=O)[O-] ZINC000086659891 386265482 /nfs/dbraw/zinc/26/54/82/386265482.db2.gz ACYAUFDQFAHSJU-ZETCQYMHSA-N 0 0 244.272 0.744 10 5 BCBERN COC(=O)Cc1ccc([N+](=O)[O-])cc1N ZINC000238392281 386478967 /nfs/dbraw/zinc/47/89/67/386478967.db2.gz XESWTXYSQVGXMA-UHFFFAOYSA-N 0 0 210.189 0.893 10 5 BCBERN C[C@H](CO)n1cc(Cl)c([N+](=O)[O-])n1 ZINC000307400681 386608631 /nfs/dbraw/zinc/60/86/31/386608631.db2.gz HMTQDXQEIYSWNM-SCSAIBSYSA-N 0 0 205.601 0.998 10 5 BCBERN CCOC(=O)Cc1cc(O)c([N+](=O)[O-])cc1N ZINC000575724382 387437379 /nfs/dbraw/zinc/43/73/79/387437379.db2.gz DUEVBJUWGNQLQZ-UHFFFAOYSA-N 0 0 240.215 0.988 10 5 BCBERN Cn1cncc1[C@H]1NC(=O)CC[C@H]1[N+](=O)[O-] ZINC000238855132 388258758 /nfs/dbraw/zinc/25/87/58/388258758.db2.gz QOJPYSLYWOBUDP-MUWHJKNJSA-N 0 0 224.220 0.017 10 5 BCBERN C[C@@H]1C[C@@H]1NC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1 ZINC000193535850 388367720 /nfs/dbraw/zinc/36/77/20/388367720.db2.gz LUKJMSYEUYDSNS-VDTYLAMSSA-N 0 0 237.215 0.834 10 5 BCBERN O=C(c1c[nH]c(=O)[nH]1)c1ccccc1[N+](=O)[O-] ZINC000090624361 388431361 /nfs/dbraw/zinc/43/13/61/388431361.db2.gz ZENUHXRMRNVBMU-UHFFFAOYSA-N 0 0 233.183 0.842 10 5 BCBERN COC(=O)c1nn(CCCCO)cc1[N+](=O)[O-] ZINC000090740539 388500982 /nfs/dbraw/zinc/50/09/82/388500982.db2.gz RYNZDNHYKBCSFS-UHFFFAOYSA-N 0 0 243.219 0.350 10 5 BCBERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000054965252 388594756 /nfs/dbraw/zinc/59/47/56/388594756.db2.gz UAPQUOMPLVHDJP-BDAKNGLRSA-N 0 0 236.227 0.982 10 5 BCBERN CCCc1c([N+](=O)[O-])c(C(N)=O)nn1C ZINC000065743376 388678424 /nfs/dbraw/zinc/67/84/24/388678424.db2.gz NCCQVNCBOLIFEF-UHFFFAOYSA-N 0 0 212.209 0.380 10 5 in-vitro BCBERN C=CC(=O)OCC(C)(COC(=O)C=C)[N+](=O)[O-] ZINC000138841689 397941550 /nfs/dbraw/zinc/94/15/50/397941550.db2.gz ZDIFIRVLQWQRBH-UHFFFAOYSA-N 0 0 243.215 0.480 10 5 BCBERN CCOC(=O)Cc1ccc([N+](=O)[O-])c(N)c1O ZINC000575725834 398069793 /nfs/dbraw/zinc/06/97/93/398069793.db2.gz WIINLVWBIIWUIU-UHFFFAOYSA-N 0 0 240.215 0.988 10 5 BCBERN COc1ccc([N+](=O)[O-])c(NCCO)n1 ZINC000033637292 322900389 /nfs/dbraw/zinc/90/03/89/322900389.db2.gz VEAWFIZYHVCIBA-UHFFFAOYSA-N 0 0 213.193 0.403 10 5 BCBERN CCO[C@H]1OCCn2c([N+](=O)[O-])cnc21 ZINC000039099995 170512550 /nfs/dbraw/zinc/51/25/50/170512550.db2.gz OHFRYJLTPWLAHU-QMMMGPOBSA-N 0 0 213.193 0.857 10 5 BCBERN CNC(=O)CNCc1cc(F)ccc1[N+](=O)[O-] ZINC000035308223 173277434 /nfs/dbraw/zinc/27/74/34/173277434.db2.gz HJINJCIITSUNOD-UHFFFAOYSA-N 0 0 241.222 0.570 10 5 BCBERN CNc1nc(C[N+](=O)[O-])nc2n[nH]cc21 ZINC000089222617 173486330 /nfs/dbraw/zinc/48/63/30/173486330.db2.gz JOAXOGMBQGTJDD-UHFFFAOYSA-N 0 0 208.181 0.171 10 5 BCBERN COCCCNc1ncnc(OC)c1[N+](=O)[O-] ZINC000082486537 174253333 /nfs/dbraw/zinc/25/33/33/174253333.db2.gz CCWUMMULJQHULG-UHFFFAOYSA-N 0 0 242.235 0.842 10 5 BCBERN COC[C@@H](O)CN(C)c1ncccc1[N+](=O)[O-] ZINC000042287517 174492278 /nfs/dbraw/zinc/49/22/78/174492278.db2.gz URSSYBNEBGYTIZ-QMMMGPOBSA-N 0 0 241.247 0.433 10 5 BCBERN COc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000018033723 175018569 /nfs/dbraw/zinc/01/85/69/175018569.db2.gz QWCWDVWXJSFPFP-UHFFFAOYSA-N 0 0 209.161 0.773 10 5 BCBERN C[C@H](O)CN(C)c1ccc([N+](=O)[O-])cc1CO ZINC000051821842 176974009 /nfs/dbraw/zinc/97/40/09/176974009.db2.gz HIJCTFQZQJWHPG-QMMMGPOBSA-N 0 0 240.259 0.904 10 5 BCBERN O=[N+]([O-])c1cccnc1NC[C@H]1C[NH2+]CCO1 ZINC000134267310 591907989 /nfs/dbraw/zinc/90/79/89/591907989.db2.gz YVSZAWVYSHJURZ-MRVPVSSYSA-N 0 0 238.247 0.390 10 5 BCBERN Nc1ccc(N[C@@H]2C[C@H]2CO)c([N+](=O)[O-])c1 ZINC000309541523 633195128 /nfs/dbraw/zinc/19/51/28/633195128.db2.gz GMSRKCFKQWNBRX-IMTBSYHQSA-N 0 0 223.232 0.970 10 5 BCBERN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])n1C)[C@H](C)O ZINC000346442249 641167128 /nfs/dbraw/zinc/16/71/28/641167128.db2.gz ZZGMOOSBHQPVIP-RQJHMYQMSA-N 0 0 241.247 0.432 10 5 BCBERN CCc1c(C)nc([N+](=O)[O-])n1CC(N)=O ZINC000090415266 644591718 /nfs/dbraw/zinc/59/17/18/644591718.db2.gz PFYROKWUZHHLKH-UHFFFAOYSA-N 0 0 212.209 0.147 10 5 BCBERN COC(=O)C[C@H](N)c1ccc([N+](=O)[O-])o1 ZINC000095638312 644760561 /nfs/dbraw/zinc/76/05/61/644760561.db2.gz CLCOFAWLKQHPGS-YFKPBYRVSA-N 0 0 214.177 0.751 10 5 BCBERN C[C@@H](O)[C@H](C)Nc1ncc([N+](=O)[O-])cn1 ZINC000309063087 711661351 /nfs/dbraw/zinc/66/13/51/711661351.db2.gz XWBIMHRWTPGLGD-NTSWFWBYSA-N 0 0 212.209 0.566 10 5 BCBERN CCc1nn(C)c(N[C@H]2CNOC2)c1[N+](=O)[O-] ZINC000722501321 711760105 /nfs/dbraw/zinc/76/01/05/711760105.db2.gz DHQSMKRKDVREEH-LURJTMIESA-N 0 0 241.251 0.206 10 5 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