smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c([n-]nc(C)c2=O)c(C#N)c1C ZINC000001625173 178277000 /nfs/dbraw/zinc/27/70/00/178277000.db2.gz JJLUPSAHPIULPM-UHFFFAOYSA-N -1 3 213.240 1.720 40 30 BDEBHM Cc1ccc(C([N+](=O)[O-])=[N+]([O-])[O-])c(C)c1 ZINC000095116270 178352281 /nfs/dbraw/zinc/35/22/81/178352281.db2.gz XOQGPFDFRJLSBT-UHFFFAOYSA-N -1 3 210.189 1.226 40 30 BDEBHM COC(=O)[C@@H]1C([O-])=CC(=O)[C@H]2CCCC[C@@H]21 ZINC000004879614 342753964 /nfs/dbraw/zinc/75/39/64/342753964.db2.gz MRQAPASIOWPHFB-LAEOZQHASA-N -1 3 224.256 1.607 40 30 BDEBHM COC(=O)[C@@H]1C(=O)C=C([O-])[C@H]2CCCC[C@@H]21 ZINC000004879614 342753965 /nfs/dbraw/zinc/75/39/65/342753965.db2.gz MRQAPASIOWPHFB-LAEOZQHASA-N -1 3 224.256 1.607 40 30 BDEBHM CCOc1ccc(/C=N/n2cnnc2)c([O-])c1 ZINC000003232532 347552085 /nfs/dbraw/zinc/55/20/85/347552085.db2.gz CNHOKHPDXRJXBY-MKMNVTDBSA-N -1 3 232.243 1.265 40 30 BDEBHM C=C1C(=O)C(CCC(C)=O)=C([O-])C(=O)C1C ZINC000100252654 191062762 /nfs/dbraw/zinc/06/27/62/191062762.db2.gz WXZYOLICYYVCEM-UHFFFAOYSA-N -1 3 222.240 1.656 40 30 BDEBHM C=CCN1C(=O)[N-]C(=O)[C@H]1c1ccsc1 ZINC000004991214 166351132 /nfs/dbraw/zinc/35/11/32/166351132.db2.gz VSIGWCONXTZCNM-MRVPVSSYSA-N -1 3 222.269 1.527 40 30 BDEBHM Cc1nnc(=O)[n-]c1NN=C1CCCC[C@@H]1C ZINC000000110860 383827028 /nfs/dbraw/zinc/82/70/28/383827028.db2.gz IHJYYHQZRAMZBI-VUNYNCOWSA-N -1 3 235.291 1.451 40 30 BDEBHM COc1cc(N2CCOCC2)ccc1C=N[O-] ZINC000409232419 385519543 /nfs/dbraw/zinc/51/95/43/385519543.db2.gz HKUQWGQWCICDEE-UHFFFAOYSA-N -1 3 236.271 1.340 40 30 BDEBHM COc1cc(C#N)cc(CN(C)C)c1[O-] ZINC000225722876 388843052 /nfs/dbraw/zinc/84/30/52/388843052.db2.gz QUFCLGWAUITULJ-UHFFFAOYSA-N -1 3 206.245 1.334 40 30 BDEBHM C=CCNC(=S)NN=c1ncc(Cl)c[n-]1 ZINC000003130161 166396804 /nfs/dbraw/zinc/39/68/04/166396804.db2.gz BMZMJBSSENRVQL-UHFFFAOYSA-N -1 3 243.723 1.107 40 30 BDEBHM Cc1ccc(/C(=N\[O-])[C@H](C)S(C)(=O)=O)cc1 ZINC000096524490 178350365 /nfs/dbraw/zinc/35/03/65/178350365.db2.gz MTBHBIUDEGYNML-ASGQQMQCSA-N -1 3 241.312 1.606 40 30 BDEBHM Cc1ccc(/C=N/n2cnnc2)c([O-])c1 ZINC000006189874 342774807 /nfs/dbraw/zinc/77/48/07/342774807.db2.gz TWVILEJKBGTECJ-WLRTZDKTSA-N -1 3 202.217 1.174 40 30 BDEBHM CCCC/N=C/c1c([O-])c(C)ncc1CO ZINC000017325044 342923593 /nfs/dbraw/zinc/92/35/93/342923593.db2.gz BDZDJYSJICJGJN-NTUHNPAUSA-N -1 3 222.288 1.807 40 30 BDEBHM CC(C)(CO)/N=C/c1ccc(O)cc1[O-] ZINC000017837362 188001587 /nfs/dbraw/zinc/00/15/87/188001587.db2.gz AQTLKYPXCJHWKJ-WUXMJOGZSA-N -1 3 209.245 1.288 40 30 BDEBHM N#Cc1c(N)[n-]c(=S)nc1-c1ccco1 ZINC000039379126 181077603 /nfs/dbraw/zinc/07/76/03/181077603.db2.gz LVVYCNFUQMTJQD-UHFFFAOYSA-N -1 3 218.241 1.479 40 30 BDEBHM N#Cc1cc(O)c(Br)cc1[O-] ZINC000019075673 181091543 /nfs/dbraw/zinc/09/15/43/181091543.db2.gz LMWBPNZLDVYSEH-UHFFFAOYSA-N -1 3 214.018 1.732 40 30 BDEBHM NC(=N[N-]C(=O)C(F)(F)F)C(F)(F)F ZINC000016125591 181179571 /nfs/dbraw/zinc/17/95/71/181179571.db2.gz ANQWQPHOLAKDED-UHFFFAOYSA-N -1 3 223.076 1.340 40 30 BDEBHM N=C(N)NN=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000004984355 181187790 /nfs/dbraw/zinc/18/77/90/181187790.db2.gz UKJCBMNZFDBNOW-DXNYSGJVSA-N -1 3 247.085 1.516 40 30 BDEBHM CCCCn1nnnc1/N=C/c1ccccc1[O-] ZINC000003169891 356639061 /nfs/dbraw/zinc/63/90/61/356639061.db2.gz ICEXCLXSECBVQN-UKTHLTGXSA-N -1 3 245.286 1.929 40 30 BDEBHM O=C(COc1ccc(/C=N/[O-])cc1)N1CCCC1 ZINC000226364102 182000385 /nfs/dbraw/zinc/00/03/85/182000385.db2.gz FJKYOMULZIVRET-NTEUORMPSA-N -1 3 248.282 1.496 40 30 BDEBHM O=C(N[O-])[C@H]1CCc2cc(F)ccc2O1 ZINC000217595402 182280809 /nfs/dbraw/zinc/28/08/09/182280809.db2.gz URDLLGFXIIMFSE-SECBINFHSA-N -1 3 211.192 1.025 40 30 BDEBHM Cc1c(C(=O)NO)oc2c1/C(=N\[O-])CCC2 ZINC000217594214 388377724 /nfs/dbraw/zinc/37/77/24/388377724.db2.gz ZTMWZZSMHNXIKC-WDZFZDKYSA-N -1 3 224.216 1.222 40 30 BDEBHM C=CCc1c([O-])c(=O)n2c(c1C(=O)OC)CCC2 ZINC000026897273 388449014 /nfs/dbraw/zinc/44/90/14/388449014.db2.gz DCGQXJIJZYGQSK-UHFFFAOYSA-N -1 3 249.266 1.015 40 30 BDEBHM CC1=C/C(=N\c2ccc([O-])cc2)C(N)=CC1=O ZINC000101002692 168090331 /nfs/dbraw/zinc/09/03/31/168090331.db2.gz ABMNTQQGPYSROU-NTCAYCPXSA-N -1 3 228.251 1.836 40 30 BDEBHM N/C(=N/[O-])c1cc(F)cc(C(F)(F)F)c1 ZINC000006452851 526801767 /nfs/dbraw/zinc/80/17/67/526801767.db2.gz MDZKEGJRUKKGTC-UHFFFAOYSA-N -1 3 222.141 1.939 40 30 BDEBHM COc1cc(/C=N/[O-])cc(Cl)c1O ZINC000002578526 342725540 /nfs/dbraw/zinc/72/55/40/342725540.db2.gz CXSNUUZXGFDBCX-ONNFQVAWSA-N -1 3 201.609 1.862 40 30 BDEBHM COc1cc(/C=N/O)cc(Cl)c1[O-] ZINC000002578526 342725542 /nfs/dbraw/zinc/72/55/42/342725542.db2.gz CXSNUUZXGFDBCX-ONNFQVAWSA-N -1 3 201.609 1.862 40 30 BDEBHM C#CCOc1ccc(/C=N\[O-])cc1OC ZINC000016196129 342907942 /nfs/dbraw/zinc/90/79/42/342907942.db2.gz LQQXSNYNYDDMPS-WQLSENKSSA-N -1 3 205.213 1.515 40 30 BDEBHM Cc1ccc2ccc(C(=O)N[O-])nc2c1 ZINC000217599407 178970159 /nfs/dbraw/zinc/97/01/59/178970159.db2.gz PTPBIHPADZHZQJ-UHFFFAOYSA-N -1 3 202.213 1.662 40 30 BDEBHM Cc1ccccc1/C(=N\[O-])[C@H](C)S(C)(=O)=O ZINC000096524498 179243623 /nfs/dbraw/zinc/24/36/23/179243623.db2.gz CYPLOYYYCQDZTR-ASGQQMQCSA-N -1 3 241.312 1.606 40 30 BDEBHM Cc1nnc(=O)[n-]c1NN=C1CCCC[C@H]1C ZINC000000110836 383826345 /nfs/dbraw/zinc/82/63/45/383826345.db2.gz IHJYYHQZRAMZBI-MULZDYROSA-N -1 3 235.291 1.451 40 30 BDEBHM O=C1C=CC2=C([O-])c3ccccc3C(=O)C2=C1 ZINC000100487624 384642878 /nfs/dbraw/zinc/64/28/78/384642878.db2.gz GQPFPOXHEFMSRT-NSHDSACASA-N -1 3 224.215 1.747 40 30 BDEBHM O=C1C=CC2=C([O-])c3ccccc3C(=O)C2=C1 ZINC000100487622 384643775 /nfs/dbraw/zinc/64/37/75/384643775.db2.gz GQPFPOXHEFMSRT-LLVKDONJSA-N -1 3 224.215 1.747 40 30 BDEBHM [O-]/N=C/c1ccc(I)nc1 ZINC000072225922 385125477 /nfs/dbraw/zinc/12/54/77/385125477.db2.gz HIUZCHIQSMENQP-RUDMXATFSA-N -1 3 248.023 1.494 40 30 BDEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1O ZINC000409073359 385471177 /nfs/dbraw/zinc/47/11/77/385471177.db2.gz MMCPWPILLLQCCJ-KPKJPENVSA-N -1 3 207.229 1.937 40 30 BDEBHM C=CCC[C@@]1(C)NN=C2[N-]C(=O)C(C)=NN21 ZINC000004279904 166299302 /nfs/dbraw/zinc/29/93/02/166299302.db2.gz NUSJWFVPEILRHU-JTQLQIEISA-N -1 3 221.264 1.191 40 30 BDEBHM CC1=CC(=O)/C(=C\c2ccc([O-])c(O)c2)O1 ZINC000022061430 168091247 /nfs/dbraw/zinc/09/12/47/168091247.db2.gz NLZQGBCUKNUDED-WUXMJOGZSA-N -1 3 218.208 1.942 40 30 in-vitro BDEBHM CCOC(=O)c1[n-]nc2cc(C#N)ccc21 ZINC000089195925 170305359 /nfs/dbraw/zinc/30/53/59/170305359.db2.gz PRFSKHAZJAEVKK-UHFFFAOYSA-N -1 3 215.212 1.611 40 30 BDEBHM CCOC(=O)c1n[n-]c2cc(C#N)ccc21 ZINC000089195925 170305361 /nfs/dbraw/zinc/30/53/61/170305361.db2.gz PRFSKHAZJAEVKK-UHFFFAOYSA-N -1 3 215.212 1.611 40 30 BDEBHM COC(=O)[C@@H]1C([O-])=CC(=O)[C@H]2CCCC[C@H]21 ZINC000004879608 342753777 /nfs/dbraw/zinc/75/37/77/342753777.db2.gz MRQAPASIOWPHFB-RNSXUZJQSA-N -1 3 224.256 1.607 40 30 BDEBHM COC(=O)[C@@H]1C(=O)C=C([O-])[C@H]2CCCC[C@H]21 ZINC000004879608 342753780 /nfs/dbraw/zinc/75/37/80/342753780.db2.gz MRQAPASIOWPHFB-RNSXUZJQSA-N -1 3 224.256 1.607 40 30 BDEBHM O=C1OCC[C@H]1/N=C\c1ccccc1[O-] ZINC000016953703 384476736 /nfs/dbraw/zinc/47/67/36/384476736.db2.gz AOFGNLSTJHIJAX-JBBGTMGVSA-N -1 3 205.213 1.127 40 30 BDEBHM C/C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N\[O-] ZINC000017300298 187252263 /nfs/dbraw/zinc/25/22/63/187252263.db2.gz MZISWTHYYSCWSH-UXBLZVDNSA-N -1 3 239.187 1.896 40 30 BDEBHM Cc1cc(=O)[n-]c(N=NC(C)CC(C)C)n1 ZINC000017003873 187252017 /nfs/dbraw/zinc/25/20/17/187252017.db2.gz AOZYBNVRQPUAAG-NTEUORMPSA-N -1 3 222.292 1.912 40 30 BDEBHM CCc1nc(-c2ccccc2[O-])nn1CC#N ZINC000085432386 359828835 /nfs/dbraw/zinc/82/88/35/359828835.db2.gz BIMIJIAAEXDWSB-UHFFFAOYSA-N -1 3 228.255 1.737 40 30 BDEBHM O=C(Cc1coc2ccc(F)cc12)N[O-] ZINC000217596088 182060840 /nfs/dbraw/zinc/06/08/40/182060840.db2.gz NRGNUCBYDIGICB-UHFFFAOYSA-N -1 3 209.176 1.620 40 30 BDEBHM [O-]c1cc(O)ccc1C=NNc1ccncc1 ZINC000006828743 183265744 /nfs/dbraw/zinc/26/57/44/183265744.db2.gz KHZUNDIGTGENQV-RIYZIHGNSA-N -1 3 229.239 1.939 40 30 BDEBHM COC(=O)C(C#N)=N[N-]c1cc(C)ccc1O ZINC000004526088 384063690 /nfs/dbraw/zinc/06/36/90/384063690.db2.gz NPGVJMGEBWLHSY-ZROIWOOFSA-N -1 3 233.227 1.165 40 30 BDEBHM CCCC/N=C\c1c([O-])c(C)ncc1CO ZINC000104390842 384828161 /nfs/dbraw/zinc/82/81/61/384828161.db2.gz BDZDJYSJICJGJN-QPEQYQDCSA-N -1 3 222.288 1.807 40 30 BDEBHM CCS(=O)(=O)C/C(=N\[O-])c1ccccc1 ZINC000096524451 385274764 /nfs/dbraw/zinc/27/47/64/385274764.db2.gz LRRZKVZJDNMDSP-ZHACJKMWSA-N -1 3 227.285 1.300 40 30 BDEBHM CS(=O)(=O)C/C(=N/[O-])c1cccc(F)c1 ZINC000096524445 385275510 /nfs/dbraw/zinc/27/55/10/385275510.db2.gz QAGWPLMQMMRSQE-LUAWRHEFSA-N -1 3 231.248 1.049 40 30 BDEBHM CCNC(=S)N/N=C\c1ccccc1[O-] ZINC000057830324 170105252 /nfs/dbraw/zinc/10/52/52/170105252.db2.gz PQOOQEGYZITVNT-GHXNOFRVSA-N -1 3 223.301 1.210 40 30 BDEBHM CO[P@@]1(=O)CC([N+](=O)[O-])=C(C)/C1=N\[O-] ZINC000104818790 384847579 /nfs/dbraw/zinc/84/75/79/384847579.db2.gz ZUPVBLJNYBOVEF-UZYOAWRESA-N -1 3 220.121 1.263 40 30 BDEBHM C[C@H](/C(=N/[O-])c1cccc(F)c1)S(C)(=O)=O ZINC000096524496 385273816 /nfs/dbraw/zinc/27/38/16/385273816.db2.gz LHYMRSLGFNCQRE-NNWJWWOGSA-N -1 3 245.275 1.437 40 30 BDEBHM CCO/C=N/[N-]c1ccc2nnc(Cl)n2n1 ZINC000001560870 342702841 /nfs/dbraw/zinc/70/28/41/342702841.db2.gz PCSWRJPXLQBQRO-BJMVGYQFSA-N -1 3 240.654 1.169 40 30 BDEBHM O=C1CS/C(=N\N=C/c2ccccc2)[N-]1 ZINC000019285994 347310215 /nfs/dbraw/zinc/31/02/15/347310215.db2.gz PYLFIXICMYGMMZ-WDZFZDKYSA-N -1 3 219.269 1.240 40 30 BDEBHM N#CCc1nc(-c2cccc([N+](=O)[O-])c2)n[n-]1 ZINC000053994825 181049578 /nfs/dbraw/zinc/04/95/78/181049578.db2.gz CUHSBSIHSUVNOK-UHFFFAOYSA-N -1 3 229.199 1.446 40 30 BDEBHM N#CCc1n[n-]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000053994825 181049579 /nfs/dbraw/zinc/04/95/79/181049579.db2.gz CUHSBSIHSUVNOK-UHFFFAOYSA-N -1 3 229.199 1.446 40 30 BDEBHM N#CCc1nnc(-c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000053994825 181049580 /nfs/dbraw/zinc/04/95/80/181049580.db2.gz CUHSBSIHSUVNOK-UHFFFAOYSA-N -1 3 229.199 1.446 40 30 BDEBHM N/C(=N\[O-])c1cccc(OC(F)F)c1 ZINC000036818578 181181490 /nfs/dbraw/zinc/18/14/90/181181490.db2.gz RMFMBFBTRQQFIH-UHFFFAOYSA-N -1 3 202.160 1.383 40 30 BDEBHM N=C(N)NN=Cc1c([O-])ccc2ccccc21 ZINC000006112778 181322615 /nfs/dbraw/zinc/32/26/15/181322615.db2.gz DCIDDLVSNSCTHE-CHHVJCJISA-N -1 3 228.255 1.153 40 30 BDEBHM O=C(N[O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000226289904 182280604 /nfs/dbraw/zinc/28/06/04/182280604.db2.gz GGZWASXKEURHGG-UHFFFAOYSA-N -1 3 248.194 1.974 40 30 BDEBHM Nc1nonc1/N=C/c1cc(Cl)ccc1[O-] ZINC000005427065 384115573 /nfs/dbraw/zinc/11/55/73/384115573.db2.gz QUTYAYCEXUSEJY-UUILKARUSA-N -1 3 238.634 1.761 40 30 BDEBHM [O-]c1cc(O)ccc1/C(=N/O)c1cccnc1 ZINC000100756604 384500341 /nfs/dbraw/zinc/50/03/41/384500341.db2.gz HZURBZXRYDMRDT-WYMLVPIESA-N -1 3 230.223 1.719 40 30 in-vitro BDEBHM C=CCC[C@]1(C)NN=C2[N-]C(=O)C(C)=NN21 ZINC000004279903 166305892 /nfs/dbraw/zinc/30/58/92/166305892.db2.gz NUSJWFVPEILRHU-SNVBAGLBSA-N -1 3 221.264 1.191 40 30 BDEBHM C/C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/[O-] ZINC000104354216 188151426 /nfs/dbraw/zinc/15/14/26/188151426.db2.gz MZISWTHYYSCWSH-POHAHGRESA-N -1 3 239.187 1.896 40 30 BDEBHM N#CC(=N[N-]c1ccccc1[N+](=O)[O-])C(N)=S ZINC000102386750 181024808 /nfs/dbraw/zinc/02/48/08/181024808.db2.gz JQQOOMBCCJYPAQ-NTUHNPAUSA-N -1 3 249.255 1.172 40 30 BDEBHM O=C(N[O-])c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000226290066 182280410 /nfs/dbraw/zinc/28/04/10/182280410.db2.gz BNTFDMLIWFXXMN-UHFFFAOYSA-N -1 3 248.194 1.974 40 30 BDEBHM O=C1OCC[C@@H]1/N=C\c1ccccc1[O-] ZINC000016953705 182828280 /nfs/dbraw/zinc/82/82/80/182828280.db2.gz AOFGNLSTJHIJAX-PPLKPFPSSA-N -1 3 205.213 1.127 40 30 BDEBHM CC(=O)Nc1ccc2c(c1)N([O-])C(=O)C2(C)C ZINC000001578228 383907492 /nfs/dbraw/zinc/90/74/92/383907492.db2.gz MWSDZCIEFKRSOE-UHFFFAOYSA-N -1 3 234.255 1.658 40 30 BDEBHM Cc1ccsc1C=Nc1c[nH]c(=O)[n-]c1=O ZINC000101091124 384200045 /nfs/dbraw/zinc/20/00/45/384200045.db2.gz NVOLYPHQYZQAES-VZUCSPMQSA-N -1 3 235.268 1.184 40 30 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C=C(C)CNC(=S)Nc1n[n-]c(SC)n1 ZINC000016138605 355885649 /nfs/dbraw/zinc/88/56/49/355885649.db2.gz NXHPLUDUBVBRNC-UHFFFAOYSA-N -1 3 243.361 1.389 40 30 BDEBHM O=C(N[O-])[C@@H]1CCc2cc(F)ccc2O1 ZINC000217595333 182280094 /nfs/dbraw/zinc/28/00/94/182280094.db2.gz URDLLGFXIIMFSE-VIFPVBQESA-N -1 3 211.192 1.025 40 30 BDEBHM CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccccc1 ZINC000096524509 385273785 /nfs/dbraw/zinc/27/37/85/385273785.db2.gz OGNZWKBGLQJBPD-ASGQQMQCSA-N -1 3 241.312 1.688 40 30 BDEBHM CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccccc1 ZINC000096524510 385274800 /nfs/dbraw/zinc/27/48/00/385274800.db2.gz OGNZWKBGLQJBPD-NPAAXYOMSA-N -1 3 241.312 1.688 40 30 BDEBHM CS(=O)(=O)C/C(=N/[O-])c1cccc(Cl)c1 ZINC000096524435 385275715 /nfs/dbraw/zinc/27/57/15/385275715.db2.gz UPWFIAAWNKYISH-LUAWRHEFSA-N -1 3 247.703 1.563 40 30 BDEBHM C#CCOC(=O)c1cc(Cl)cc2nn[n-]c21 ZINC000073633950 166194888 /nfs/dbraw/zinc/19/48/88/166194888.db2.gz NYQHZCAMKHIAKU-UHFFFAOYSA-N -1 3 235.630 1.401 40 30 BDEBHM 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/nfs/dbraw/zinc/51/40/79/384514079.db2.gz XCQPVJUSABDHJC-CVCOIXHCSA-N -1 3 220.272 1.520 40 30 BDEBHM Cn1nc2c3cccc(C#N)c3[n-]cc-2c1=O ZINC000064873740 388671241 /nfs/dbraw/zinc/67/12/41/388671241.db2.gz PVXGJDSQBOQCRB-UHFFFAOYSA-N -1 3 224.223 1.286 40 30 BDEBHM COc1cc(C=N[O-])nc(-c2ccccn2)c1 ZINC000254011868 522310418 /nfs/dbraw/zinc/31/04/18/522310418.db2.gz JCTRJRHLGOKMCF-UHFFFAOYSA-N -1 3 229.239 1.960 40 30 BDEBHM CC(=O)c1ccc2c(c1)OCC(=O)N2[O-] ZINC000016321994 534884033 /nfs/dbraw/zinc/88/40/33/534884033.db2.gz UQWXRUBRNYKHNK-UHFFFAOYSA-N -1 3 207.185 1.004 40 30 BDEBHM COC(=O)[C@H]1C([O-])=CC(=O)[C@H]2CCCC[C@@H]12 ZINC000004879607 342753959 /nfs/dbraw/zinc/75/39/59/342753959.db2.gz MRQAPASIOWPHFB-VAOFZXAKSA-N -1 3 224.256 1.607 40 30 BDEBHM COC(=O)[C@H]1C(=O)C=C([O-])[C@H]2CCCC[C@@H]12 ZINC000004879607 342753960 /nfs/dbraw/zinc/75/39/60/342753960.db2.gz MRQAPASIOWPHFB-VAOFZXAKSA-N -1 3 224.256 1.607 40 30 BDEBHM C=CCc1c([O-])ccc(C(=O)OC)c1O ZINC000039373089 343124923 /nfs/dbraw/zinc/12/49/23/343124923.db2.gz MQVLGWJNQVUNCV-UHFFFAOYSA-N -1 3 208.213 1.613 40 30 BDEBHM Cc1cccc(/C(=N\[O-])[C@@H](C)S(C)(=O)=O)c1 ZINC000096524501 179002486 /nfs/dbraw/zinc/00/24/86/179002486.db2.gz HOCKSFNZHVTIIU-NPAAXYOMSA-N -1 3 241.312 1.606 40 30 BDEBHM N/C(=N\[O-])c1cc(F)c(F)c(F)c1F ZINC000002547534 181181790 /nfs/dbraw/zinc/18/17/90/181181790.db2.gz FYSKLIUZFWXKMX-UHFFFAOYSA-N -1 3 208.114 1.338 40 30 BDEBHM O=C1[C@@H](c2ccccc2)[C@H]2C=C[C@H](C2)N1[O-] ZINC000004809099 384083401 /nfs/dbraw/zinc/08/34/01/384083401.db2.gz RIMKUYAISOWOOS-TUAOUCFPSA-N -1 3 215.252 1.946 40 30 BDEBHM C[C@@]12CO[C@@]3(C(=O)N[O-])C[C@@H]1CC[C@@]23C ZINC000217600491 388377925 /nfs/dbraw/zinc/37/79/25/388377925.db2.gz UDJWLHOFZKRTGA-CDEVMZEPSA-N -1 3 211.261 1.087 40 30 BDEBHM Cc1[n-]c(=O)c(C#N)c2c1CCCCC2 ZINC000082381642 487600764 /nfs/dbraw/zinc/60/07/64/487600764.db2.gz JONNLPPUAHXEMS-UHFFFAOYSA-N -1 3 202.257 1.824 40 30 BDEBHM C#CCOC(=O)c1cc2[n-]nnc2c(Cl)c1 ZINC000073633956 166194930 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/nfs/dbraw/zinc/88/67/55/342886755.db2.gz LGCDHCGMGDSSIO-KPKJPENVSA-N -1 3 225.244 1.911 40 30 BDEBHM C=CCNCc1ccccc1OCC(=O)[O-] ZINC000062716840 259329820 /nfs/dbraw/zinc/32/98/20/259329820.db2.gz PUXQIPKFCSTBQK-UHFFFAOYSA-N -1 3 221.256 1.426 40 30 BDEBHM NC/C(=N\[O-])c1ccc2ccccc2c1 ZINC000005552722 181324908 /nfs/dbraw/zinc/32/49/08/181324908.db2.gz YCIAVKKYOYVBMO-WYMLVPIESA-N -1 3 200.241 1.977 40 30 BDEBHM O=C1[C@H](c2ccccc2)[C@H]2C=C[C@H](C2)N1[O-] ZINC000004809098 384083260 /nfs/dbraw/zinc/08/32/60/384083260.db2.gz RIMKUYAISOWOOS-QJPTWQEYSA-N -1 3 215.252 1.946 40 30 BDEBHM CCCN=Nc1cn[n-]c(=O)c1Cl ZINC000008652395 384206678 /nfs/dbraw/zinc/20/66/78/384206678.db2.gz QXIOESBSAAZTFA-OQFOIZHKSA-N -1 3 200.629 1.643 40 30 BDEBHM COC(=O)c1ccccc1[N-]N=C(C#N)C#N ZINC000018126510 384499633 /nfs/dbraw/zinc/49/96/33/384499633.db2.gz WUXGVDWNPKOHJX-CCEZHUSRSA-N -1 3 228.211 1.973 40 30 BDEBHM CC1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000001704707 168092812 /nfs/dbraw/zinc/09/28/12/168092812.db2.gz YKPXIWHBRBFRQM-UHFFFAOYSA-N -1 3 204.181 1.423 40 30 biogenic BDEBHM CC1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000001704707 168092815 /nfs/dbraw/zinc/09/28/15/168092815.db2.gz YKPXIWHBRBFRQM-UHFFFAOYSA-N -1 3 204.181 1.423 40 30 biogenic BDEBHM OCCCCCN=Nc1n[n-]c(Cl)n1 ZINC000095116186 527533871 /nfs/dbraw/zinc/53/38/71/527533871.db2.gz CGDYMNNZSLHSRA-RUDMXATFSA-N -1 3 217.660 1.018 40 30 BDEBHM OCCCCCN=Nc1nnc(Cl)[n-]1 ZINC000095116186 527533876 /nfs/dbraw/zinc/53/38/76/527533876.db2.gz CGDYMNNZSLHSRA-RUDMXATFSA-N -1 3 217.660 1.018 40 30 BDEBHM OCCCCCN=Nc1nc(Cl)n[n-]1 ZINC000095116186 527533879 /nfs/dbraw/zinc/53/38/79/527533879.db2.gz CGDYMNNZSLHSRA-RUDMXATFSA-N -1 3 217.660 1.018 40 30 BDEBHM CCCS(=O)(=O)[N-]/N=C(\C)c1cccs1 ZINC000005411895 169330563 /nfs/dbraw/zinc/33/05/63/169330563.db2.gz KZNJKCHMPVZNJP-CSKARUKUSA-N -1 3 246.357 1.802 40 30 BDEBHM COC(=O)c1ccccc1[N-]N=C(C#N)C#N ZINC000100435188 384641166 /nfs/dbraw/zinc/64/11/66/384641166.db2.gz WUXGVDWNPKOHJX-PFONDFGASA-N -1 3 228.211 1.973 40 30 BDEBHM NC(=O)COc1ccc(/C=N/[O-])cc1Cl ZINC000409223496 385518544 /nfs/dbraw/zinc/51/85/44/385518544.db2.gz FSCAGZCLYITOMY-UUILKARUSA-N -1 3 228.635 1.012 40 30 BDEBHM C=CCNCc1ccc(OCC(=O)[O-])cc1 ZINC000062716799 583162932 /nfs/dbraw/zinc/16/29/32/583162932.db2.gz BCMCXSQEUBNVAR-UHFFFAOYSA-N -1 3 221.256 1.426 40 30 BDEBHM O=C1CS/C(=N/N=C\c2cccs2)[N-]1 ZINC000009189458 342809301 /nfs/dbraw/zinc/80/93/01/342809301.db2.gz SNTUWVGQSYQRLG-WTKPLQERSA-N -1 3 225.298 1.301 40 30 BDEBHM N#Cc1ccc(Cl)c(-c2cnc[n-]c2=O)c1 ZINC000096312767 343668571 /nfs/dbraw/zinc/66/85/71/343668571.db2.gz SOIWHLKVIONKST-UHFFFAOYSA-N -1 3 231.642 1.962 40 30 BDEBHM N#Cc1nnc(-c2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000036648081 181177773 /nfs/dbraw/zinc/17/77/73/181177773.db2.gz XPOIFYMEFDSEPK-UHFFFAOYSA-N -1 3 215.172 1.252 40 30 BDEBHM N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)n[n-]1 ZINC000036648081 181177776 /nfs/dbraw/zinc/17/77/76/181177776.db2.gz XPOIFYMEFDSEPK-UHFFFAOYSA-N -1 3 215.172 1.252 40 30 BDEBHM 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