smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000044667110 323821854 /nfs/dbraw/zinc/82/18/54/323821854.db2.gz LUXCQMQNCBVQRD-UHFFFAOYSA-N 0 3 241.251 -0.531 20 5 BBBDHN O=[N+]([O-])c1cnn(C[C@@H]2CNCCO2)c1 ZINC000070649639 345794695 /nfs/dbraw/zinc/79/46/95/345794695.db2.gz ZCKPXMXOKVDTDJ-QMMMGPOBSA-N 0 3 212.209 -0.220 20 5 BBBDHN O=[N+]([O-])c1cnn(C[C@H]2CNCCO2)c1 ZINC000070649640 345794949 /nfs/dbraw/zinc/79/49/49/345794949.db2.gz ZCKPXMXOKVDTDJ-MRVPVSSYSA-N 0 3 212.209 -0.220 20 5 BBBDHN CN(C)CCN(C)c1ncc([N+](=O)[O-])c(N)n1 ZINC000080685012 345431172 /nfs/dbraw/zinc/43/11/72/345431172.db2.gz LCQFERBSFWPEBZ-UHFFFAOYSA-N 0 3 240.267 -0.035 20 5 BBBDHN Cc1[nH]nc(C(=O)N2CCNCC2)c1[N+](=O)[O-] ZINC000082654150 384517022 /nfs/dbraw/zinc/51/70/22/384517022.db2.gz MWZHAUYOYPDUGR-UHFFFAOYSA-N 0 3 239.235 -0.328 20 5 BBBDHN Cc1n[nH]c(C(=O)N2CCNCC2)c1[N+](=O)[O-] ZINC000082654150 384517015 /nfs/dbraw/zinc/51/70/15/384517015.db2.gz MWZHAUYOYPDUGR-UHFFFAOYSA-N 0 3 239.235 -0.328 20 5 BBBDHN CN(CCO)CCn1cc([N+](=O)[O-])ccc1=O ZINC000090516488 388788687 /nfs/dbraw/zinc/78/86/87/388788687.db2.gz JPRZOMLQLKNBDQ-UHFFFAOYSA-N 0 3 241.247 -0.319 20 5 BBBDHN CN(C)CCN(C)C(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000127090599 172451041 /nfs/dbraw/zinc/45/10/41/172451041.db2.gz SOEPHZAHXUPBAQ-UHFFFAOYSA-N 0 3 241.251 -0.049 20 5 BBBDHN O=[N+]([O-])c1ccn(CCN2CC[C@H](O)C2)n1 ZINC000152580989 387633729 /nfs/dbraw/zinc/63/37/29/387633729.db2.gz OKVRUWZEIMAPDK-QMMMGPOBSA-N 0 3 226.236 -0.142 20 5 BBBDHN O=[N+]([O-])c1ccn(CCN2CC[C@@H](O)C2)n1 ZINC000152581094 387633988 /nfs/dbraw/zinc/63/39/88/387633988.db2.gz OKVRUWZEIMAPDK-MRVPVSSYSA-N 0 3 226.236 -0.142 20 5 BBBDHN CC[C@@H](N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000152895031 362976119 /nfs/dbraw/zinc/97/61/19/362976119.db2.gz MFGLVPFYQUTLKU-MRVPVSSYSA-N 0 3 241.251 -0.355 20 5 BBBDHN CCN(C)CCNC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000157375213 384383025 /nfs/dbraw/zinc/38/30/25/384383025.db2.gz QTWNNVYAUPEQMV-UHFFFAOYSA-N 0 3 241.251 -0.001 20 5 BBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC2)c1 ZINC000173390410 388420826 /nfs/dbraw/zinc/42/08/26/388420826.db2.gz YRMSNWUOXBIOMM-SECBINFHSA-N 0 3 226.236 -0.142 20 5 BBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC2)c1 ZINC000173390424 388420644 /nfs/dbraw/zinc/42/06/44/388420644.db2.gz YRMSNWUOXBIOMM-VIFPVBQESA-N 0 3 226.236 -0.142 20 5 BBBDHN O=[N+]([O-])c1cnn(CCN(CCO)CCO)c1 ZINC000175175997 388446004 /nfs/dbraw/zinc/44/60/04/388446004.db2.gz DPQLXEUTULIPPS-UHFFFAOYSA-N 0 3 244.251 -0.922 20 5 BBBDHN O=[N+]([O-])c1ccn(CCN(CCO)CCO)n1 ZINC000177025312 397840517 /nfs/dbraw/zinc/84/05/17/397840517.db2.gz GCBUHHAYZNAQMP-UHFFFAOYSA-N 0 3 244.251 -0.922 20 5 BBBDHN NC(=O)C1(NCCn2ccc([N+](=O)[O-])n2)CC1 ZINC000183811919 367042589 /nfs/dbraw/zinc/04/25/89/367042589.db2.gz METLCFCRWDDSMK-UHFFFAOYSA-N 0 3 239.235 -0.601 20 5 BBBDHN C[C@@H](N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000261895883 135260690 /nfs/dbraw/zinc/26/06/90/135260690.db2.gz XUHHUIZLPNAZQJ-ZCFIWIBFSA-N 0 3 227.224 -0.745 20 5 BBBDHN CN(CCO)CCn1ccc([N+](=O)[O-])n1 ZINC000267108706 386021720 /nfs/dbraw/zinc/02/17/20/386021720.db2.gz WVPDNVXXUFQKPJ-UHFFFAOYSA-N 0 3 214.225 -0.285 20 5 BBBDHN Cc1n[nH]c(C(=O)NCCN(C)C)c1[N+](=O)[O-] ZINC000269730288 387475440 /nfs/dbraw/zinc/47/54/40/387475440.db2.gz YBAFPMXNVNRDPZ-UHFFFAOYSA-N 0 3 241.251 -0.082 20 5 BBBDHN C[C@@H](CNC(=O)c1[nH]ncc1[N+](=O)[O-])N(C)C ZINC000271067189 388372499 /nfs/dbraw/zinc/37/24/99/388372499.db2.gz WMMGIBRAOXEGQK-LURJTMIESA-N 0 3 241.251 -0.002 20 5 BBBDHN C[C@H](CNC(=O)c1[nH]ncc1[N+](=O)[O-])N(C)C ZINC000271067191 388372378 /nfs/dbraw/zinc/37/23/78/388372378.db2.gz WMMGIBRAOXEGQK-ZCFIWIBFSA-N 0 3 241.251 -0.002 20 5 BBBDHN C[C@@H](CNC(=O)c1cc([N+](=O)[O-])n[nH]1)N(C)C ZINC000285263650 398319612 /nfs/dbraw/zinc/31/96/12/398319612.db2.gz SLQZFBFBBBMOKD-LURJTMIESA-N 0 3 241.251 -0.002 20 5 BBBDHN C[C@H](CNC(=O)c1cc([N+](=O)[O-])n[nH]1)N(C)C ZINC000285263655 384429288 /nfs/dbraw/zinc/42/92/88/384429288.db2.gz SLQZFBFBBBMOKD-ZCFIWIBFSA-N 0 3 241.251 -0.002 20 5 BBBDHN CCN(C)CCNC(=O)c1cc([N+](=O)[O-])n[nH]1 ZINC000285677724 384197865 /nfs/dbraw/zinc/19/78/65/384197865.db2.gz UQLFNYNXEJCWLZ-UHFFFAOYSA-N 0 3 241.251 -0.001 20 5 BBBDHN CN(CCC(N)=O)CCn1ccc([N+](=O)[O-])n1 ZINC000286266825 384259530 /nfs/dbraw/zinc/25/95/30/384259530.db2.gz BOMGIGMQEAKCTC-UHFFFAOYSA-N 0 3 241.251 -0.402 20 5 BBBDHN CN(C)CCN(C)C(=O)c1cc([N+](=O)[O-])n[nH]1 ZINC000286300334 384265769 /nfs/dbraw/zinc/26/57/69/384265769.db2.gz WZMJGICIYCZFQG-UHFFFAOYSA-N 0 3 241.251 -0.049 20 5 BBBDHN CN(C)CCNC(=O)c1cc([N+](=O)[O-])n[nH]1 ZINC000286373382 384284062 /nfs/dbraw/zinc/28/40/62/384284062.db2.gz YUEBESTWAZWPSR-UHFFFAOYSA-N 0 3 227.224 -0.391 20 5 BBBDHN CN(CCC(N)=O)CCn1cc([N+](=O)[O-])cn1 ZINC000286575450 385172849 /nfs/dbraw/zinc/17/28/49/385172849.db2.gz UXYYDDUSTLIGCX-UHFFFAOYSA-N 0 3 241.251 -0.402 20 5 BBBDHN C[C@@H](CN(C)C)NC(=O)c1cc([N+](=O)[O-])n[nH]1 ZINC000287287986 383897100 /nfs/dbraw/zinc/89/71/00/383897100.db2.gz UJNRWGSOGNEZMI-LURJTMIESA-N 0 3 241.251 -0.002 20 5 BBBDHN C[C@@H](CN(C)C)NC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000287317838 383925817 /nfs/dbraw/zinc/92/58/17/383925817.db2.gz WRVKOKORCNKEDW-LURJTMIESA-N 0 3 241.251 -0.002 20 5 BBBDHN CN(C)CCNC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000298764169 388654134 /nfs/dbraw/zinc/65/41/34/388654134.db2.gz FEHXBEWBFVVAOX-UHFFFAOYSA-N 0 3 241.251 -0.531 20 5 BBBDHN CN(CCO)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304307101 529920513 /nfs/dbraw/zinc/92/05/13/529920513.db2.gz KKETWZVIGLWRAY-SECBINFHSA-N 0 3 244.251 -0.924 20 5 BBBDHN CN(CCO)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304307102 529920708 /nfs/dbraw/zinc/92/07/08/529920708.db2.gz KKETWZVIGLWRAY-VIFPVBQESA-N 0 3 244.251 -0.924 20 5 BBBDHN CN(CCO)CCn1cc([N+](=O)[O-])cn1 ZINC000304535223 388358497 /nfs/dbraw/zinc/35/84/97/388358497.db2.gz OTJYZEAYMFTPPX-UHFFFAOYSA-N 0 3 214.225 -0.285 20 5 BBBDHN CN(C)CCNC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000345599748 355806601 /nfs/dbraw/zinc/80/66/01/355806601.db2.gz PVAUDQVCPIWFKC-UHFFFAOYSA-N 0 3 227.224 -0.391 20 5 BBBDHN C[C@H](CN(C)C)NC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000346171445 387033373 /nfs/dbraw/zinc/03/33/73/387033373.db2.gz WRVKOKORCNKEDW-ZCFIWIBFSA-N 0 3 241.251 -0.002 20 5 BBBDHN C[C@H](N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000353772067 388373596 /nfs/dbraw/zinc/37/35/96/388373596.db2.gz XUHHUIZLPNAZQJ-LURJTMIESA-N 0 3 227.224 -0.745 20 5 BBBDHN NC1(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1 ZINC000353772376 181325357 /nfs/dbraw/zinc/32/53/57/181325357.db2.gz YKWMEYZVMRHYTK-UHFFFAOYSA-N 0 3 239.235 -0.601 20 5 BBBDHN CN(C)CCNC(=O)c1cc([N+](=O)[O-])nn1C ZINC000356120332 388389354 /nfs/dbraw/zinc/38/93/54/388389354.db2.gz SILHGVCDIKFKJV-UHFFFAOYSA-N 0 3 241.251 -0.380 20 5 BBBDHN N[C@@H]1C[C@@H]1C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000424173963 388695018 /nfs/dbraw/zinc/69/50/18/388695018.db2.gz 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LFYACZLNILPZOA-UHFFFAOYSA-N 0 3 227.224 -0.391 20 5 BBBDHN CCN(C)CCNC(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000554859995 584168437 /nfs/dbraw/zinc/16/84/37/584168437.db2.gz RDGDLBLSXUOFDB-UHFFFAOYSA-N 0 3 241.251 -0.001 20 5 BBBDHN CN(C)CCN(C)C(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000558757794 384273772 /nfs/dbraw/zinc/27/37/72/384273772.db2.gz NWQADBIEDCWHOX-UHFFFAOYSA-N 0 3 241.251 -0.049 20 5 BBBDHN C[C@@H](CN(C)C)NC(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000561645042 323004806 /nfs/dbraw/zinc/00/48/06/323004806.db2.gz PQWWFFYGSQYWPF-LURJTMIESA-N 0 3 241.251 -0.002 20 5 BBBDHN O=C(c1cc([N+](=O)[O-])n[nH]1)N1CCCNCC1 ZINC000565537345 384662919 /nfs/dbraw/zinc/66/29/19/384662919.db2.gz DJSJBSLHXJOONY-UHFFFAOYSA-N 0 3 239.235 -0.247 20 5 BBBDHN O=C(c1n[nH]cc1[N+](=O)[O-])N1CCCNCC1 ZINC000567833970 326266236 /nfs/dbraw/zinc/26/62/36/326266236.db2.gz QDPUAJSMVOFNAG-UHFFFAOYSA-N 0 3 239.235 -0.247 20 5 BBBDHN CN[C@@H](C)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000568663076 326371995 /nfs/dbraw/zinc/37/19/95/326371995.db2.gz RSMQEIIJAJUIHD-ZETCQYMHSA-N 0 3 241.251 -0.485 20 5 BBBDHN COC(=O)c1cc([N+](=O)[O-])c(=O)n(CCN)c1 ZINC000570960217 323101555 /nfs/dbraw/zinc/10/15/55/323101555.db2.gz VABJKVYXGTZBQL-UHFFFAOYSA-N 0 3 241.203 -0.498 20 5 BBBDHN CC(C)(N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000579107580 366711705 /nfs/dbraw/zinc/71/17/05/366711705.db2.gz OOAONIOLQMRBHC-UHFFFAOYSA-N 0 3 241.251 -0.355 20 5 BBBDHN CC[C@H](N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000592223954 347762745 /nfs/dbraw/zinc/76/27/45/347762745.db2.gz MFGLVPFYQUTLKU-QMMMGPOBSA-N 0 3 241.251 -0.355 20 5 BBBDHN O=[N+]([O-])c1ccnn1C[C@H]1CNCCO1 ZINC000594698524 348101714 /nfs/dbraw/zinc/10/17/14/348101714.db2.gz KSOIISITNKCTHS-SSDOTTSWSA-N 0 3 212.209 -0.220 20 5 BBBDHN O=[N+]([O-])c1ccnn1C[C@@H]1CNCCO1 ZINC000594698527 348101881 /nfs/dbraw/zinc/10/18/81/348101881.db2.gz KSOIISITNKCTHS-ZETCQYMHSA-N 0 3 212.209 -0.220 20 5 BBBDHN O=c1ccc([N+](=O)[O-])cn1C[C@H]1CNCCO1 ZINC000594699180 348101571 /nfs/dbraw/zinc/10/15/71/348101571.db2.gz QVYXTKBNOYFTHU-SECBINFHSA-N 0 3 239.231 -0.255 20 5 BBBDHN O=c1ccc([N+](=O)[O-])cn1C[C@@H]1CNCCO1 ZINC000594699183 348101725 /nfs/dbraw/zinc/10/17/25/348101725.db2.gz QVYXTKBNOYFTHU-VIFPVBQESA-N 0 3 239.231 -0.255 20 5 BBBDHN O=c1c([N+](=O)[O-])cccn1C[C@H]1CNCCO1 ZINC000594699325 348101611 /nfs/dbraw/zinc/10/16/11/348101611.db2.gz TULSDCNWYCVRTF-MRVPVSSYSA-N 0 3 239.231 -0.255 20 5 BBBDHN O=c1c([N+](=O)[O-])cccn1C[C@@H]1CNCCO1 ZINC000594699326 348101956 /nfs/dbraw/zinc/10/19/56/348101956.db2.gz TULSDCNWYCVRTF-QMMMGPOBSA-N 0 3 239.231 -0.255 20 5 BBBDHN O=[N+]([O-])c1cn(C[C@H]2CNCCO2)cn1 ZINC000594699331 348102009 /nfs/dbraw/zinc/10/20/09/348102009.db2.gz TVUCVHXQKQYVIE-SSDOTTSWSA-N 0 3 212.209 -0.220 20 5 BBBDHN O=[N+]([O-])c1cn(C[C@@H]2CNCCO2)cn1 ZINC000594699332 348101742 /nfs/dbraw/zinc/10/17/42/348101742.db2.gz TVUCVHXQKQYVIE-ZETCQYMHSA-N 0 3 212.209 -0.220 20 5 BBBDHN [NH3+]CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000595111926 348197592 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