smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1 ZINC000000368319 401695467 /nfs/dbraw/zinc/69/54/67/401695467.db2.gz LINXJZUGPQVKNT-XNTDXEJSSA-N 0 1 312.300 2.296 50 10 DECAMN COc1ccc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)cc1 ZINC000000451098 401698056 /nfs/dbraw/zinc/69/80/56/401698056.db2.gz YUHRKYBXPWGLKT-OQLLNIDSSA-N 0 1 311.341 2.283 50 10 DECAMN COc1cccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)c1O ZINC000013576551 401801738 /nfs/dbraw/zinc/80/17/38/401801738.db2.gz BPNUQQSCDCBEAN-UVTDQMKNSA-N 0 1 324.336 2.171 50 10 DECAMN CN1C(=O)NC(=O)C(=Cc2c[nH]nc2-c2ccc(F)cc2)C1=O ZINC000003628950 181042785 /nfs/dbraw/zinc/04/27/85/181042785.db2.gz UJDUANTYOSWDCQ-IZZDOVSWSA-N 0 1 314.276 2.148 50 10 DECAMN CCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCOCC1 ZINC000020230583 182199487 /nfs/dbraw/zinc/19/94/87/182199487.db2.gz PVRGDLAYHXRZFR-UHFFFAOYSA-N 0 1 303.358 2.283 50 10 DECAMN CCCc1cc(=O)oc2c1ccc(O)c2CN1CCOCC1 ZINC000020230583 182199490 /nfs/dbraw/zinc/19/94/90/182199490.db2.gz PVRGDLAYHXRZFR-UHFFFAOYSA-N 0 1 303.358 2.283 50 10 DECAMN COc1cc(Br)cc(CN2CCC(O)CC2)c1O ZINC000023282159 182355927 /nfs/dbraw/zinc/35/59/27/182355927.db2.gz GTYWWIWMPWAHQA-UHFFFAOYSA-N 0 1 316.195 2.120 50 10 DECAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1 ZINC000004819699 296359529 /nfs/dbraw/zinc/35/95/29/296359529.db2.gz UGUGTEYIZVDUAP-GHXNOFRVSA-N 0 1 316.313 2.250 50 10 DECAMN OC1CCN(c2ccc(CNCc3cccnc3)cc2F)CC1 ZINC000071825306 402283441 /nfs/dbraw/zinc/28/34/41/402283441.db2.gz CYQHMHBMQXMINH-UHFFFAOYSA-N 0 1 315.392 2.472 50 10 DECAMN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(C)C2=O)cc1 ZINC000024543581 182383231 /nfs/dbraw/zinc/38/32/31/182383231.db2.gz GVQWGJYEFBMINP-RAXLEYEMSA-N 0 1 301.346 2.465 50 10 DECAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000000310062 401694013 /nfs/dbraw/zinc/69/40/13/401694013.db2.gz SIKOKKFZANGTCL-UHFFFAOYSA-N 0 1 322.298 2.124 50 10 DECAMN N=C1Nc2nc3ccccc3n2[C@@H](c2cc(Cl)ccc2O)N1 ZINC000007126830 303360442 /nfs/dbraw/zinc/36/04/42/303360442.db2.gz ZHMWPCZTUSWCMW-ZDUSSCGKSA-N 0 1 313.748 2.492 50 10 DECAMN N#[N+]C=C([O-])[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1 ZINC000004837427 534973998 /nfs/dbraw/zinc/97/39/98/534973998.db2.gz MNBHSGKOGWFIOP-OAHLLOKOSA-N 0 1 308.341 2.289 50 10 DECAMN CCCCN1CCc2cc(C=C3C(=O)NC(=O)NC3=O)ccc21 ZINC000005033137 181194090 /nfs/dbraw/zinc/19/40/90/181194090.db2.gz CLNWFNCOBZXZJN-UHFFFAOYSA-N 0 1 313.357 2.439 50 10 DECAMN O=C1NC(=O)C(=CNc2ccccc2-c2ccccc2)C(=O)N1 ZINC000007091937 401736202 /nfs/dbraw/zinc/73/62/02/401736202.db2.gz HWXIDWOBLNLPCJ-UHFFFAOYSA-N 0 1 307.309 2.015 50 10 DECAMN N#[N+]C=C([O-])[C@H](Cc1ccccc1)NC(=S)Nc1ccccc1 ZINC000100702722 304849381 /nfs/dbraw/zinc/84/93/81/304849381.db2.gz WJFGAQHVPVUPEW-HNNXBMFYSA-N 0 1 324.409 2.454 50 10 DECAMN CCn1nncc1C[NH2+]Cc1cc(Br)ccc1[O-] ZINC000841884995 623180486 /nfs/dbraw/zinc/18/04/86/623180486.db2.gz BEPARZLMONCXNJ-UHFFFAOYSA-N 0 1 311.183 2.056 50 10 DECAMN CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(C)C1=O ZINC000000446978 683830513 /nfs/dbraw/zinc/83/05/13/683830513.db2.gz ACMXPNRLFQDFCB-UVTDQMKNSA-N 0 1 324.336 2.330 50 10 DECAMN COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000015938926 182025903 /nfs/dbraw/zinc/02/59/03/182025903.db2.gz GUAUWURXSVMHCW-UVTDQMKNSA-N 0 1 324.336 2.165 50 10 DECAMN O=C1N=C(N2CCN3CCC[C@@H]3C2)S/C1=C/c1ccccc1 ZINC000020607876 296355075 /nfs/dbraw/zinc/35/50/75/296355075.db2.gz YQRSFQXYLCBEBA-XDPMZMSMSA-N 0 1 313.426 2.437 50 10 DECAMN CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O ZINC000000446824 401698381 /nfs/dbraw/zinc/69/83/81/401698381.db2.gz COVHEPMKUOKWST-XYOKQWHBSA-N 0 1 314.272 2.177 50 10 DECAMN CC[N@H+](CCO)Cc1cc(-c2cccc(OC)n2)ccc1[O-] ZINC000020776581 683859357 /nfs/dbraw/zinc/85/93/57/683859357.db2.gz LOPIAOBRIUYQQR-UHFFFAOYSA-N 0 1 302.374 2.277 50 10 DECAMN CC[N@@H+](CCO)Cc1cc(-c2cccc(OC)n2)ccc1[O-] ZINC000020776581 683859361 /nfs/dbraw/zinc/85/93/61/683859361.db2.gz LOPIAOBRIUYQQR-UHFFFAOYSA-N 0 1 302.374 2.277 50 10 DECAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccoc1 ZINC000000037485 296359504 /nfs/dbraw/zinc/35/95/04/296359504.db2.gz UGUGTEYIZVDUAP-KPKJPENVSA-N 0 1 316.313 2.250 50 10 DECAMN N#[N+]C=C([O-])[C@@H](Cc1ccccc1)NC(=S)Nc1ccccc1 ZINC000012320979 304849311 /nfs/dbraw/zinc/84/93/11/304849311.db2.gz WJFGAQHVPVUPEW-OAHLLOKOSA-N 0 1 324.409 2.454 50 10 DECAMN CN(C)Cc1ccc(CNC(=O)c2ccc(O)c(O)c2)cc1F ZINC000097050730 402103351 /nfs/dbraw/zinc/10/33/51/402103351.db2.gz OQDMCXDGWJNQIH-UHFFFAOYSA-N 0 1 318.348 2.229 50 10 DECAMN COc1cccc([C@H]2NC(=N)Nc3nc4ccccc4n32)c1O ZINC000001408256 278022588 /nfs/dbraw/zinc/02/25/88/278022588.db2.gz RCEVEHXPTRNDTP-AWEZNQCLSA-N 0 1 309.329 2.247 50 10 DECAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1C ZINC000004460731 633513124 /nfs/dbraw/zinc/51/31/24/633513124.db2.gz RMOCFAMMZUWGJO-ZSOIEALJSA-N 0 1 324.336 2.176 50 10 DECAMN COc1ccc(NC=C2C(N)=NN(c3ccccc3)C2=O)cc1 ZINC000106348555 194199205 /nfs/dbraw/zinc/19/92/05/194199205.db2.gz GVRLBGUIJVWUIG-RVDMUPIBSA-N 0 1 308.341 2.310 50 10 DECAMN COc1cc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)ccc1O ZINC000016292733 182039528 /nfs/dbraw/zinc/03/95/28/182039528.db2.gz CSOQAGABDGCRFS-ZROIWOOFSA-N 0 1 324.336 2.171 50 10 DECAMN COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000001021011 401704002 /nfs/dbraw/zinc/70/40/02/401704002.db2.gz GUAUWURXSVMHCW-GXDHUFHOSA-N 0 1 324.336 2.165 50 10 DECAMN CCN1CCC[C@H]1C[NH2+]Cc1cc(-c2cncnc2)ccc1[O-] ZINC000299787140 403575568 /nfs/dbraw/zinc/57/55/68/403575568.db2.gz ZKVJFZKCUGRZHI-KRWDZBQOSA-N 0 1 312.417 2.423 50 10 DECAMN Cc1cnc(C)c(-c2ccc([O-])c(C[N@@H+]3CCC[C@@H](O)C3)c2)n1 ZINC000019114294 182105326 /nfs/dbraw/zinc/10/53/26/182105326.db2.gz DASULEXIUPVVSR-MRXNPFEDSA-N 0 1 313.401 2.423 50 10 DECAMN Cc1cnc(C)c(-c2ccc([O-])c(C[N@H+]3CCC[C@@H](O)C3)c2)n1 ZINC000019114294 182105328 /nfs/dbraw/zinc/10/53/28/182105328.db2.gz DASULEXIUPVVSR-MRXNPFEDSA-N 0 1 313.401 2.423 50 10 DECAMN O=C1NC(=O)C(=Cc2cccc(Oc3ccccc3)c2)C(=O)N1 ZINC000003141903 401722023 /nfs/dbraw/zinc/72/20/23/401722023.db2.gz BLUCZIJQFGJEEA-UHFFFAOYSA-N 0 1 308.293 2.228 50 10 DECAMN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2O)NC(=S)N1 ZINC000000123258 401688243 /nfs/dbraw/zinc/68/82/43/401688243.db2.gz ZXOAPVMSDDLYKO-CYBMUJFWSA-N 0 1 306.387 2.137 50 10 DECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1 ZINC000000444104 401698179 /nfs/dbraw/zinc/69/81/79/401698179.db2.gz GMQCWYRPYNAMJQ-UKTHLTGXSA-N 0 1 312.350 2.410 50 10 DECAMN [O-]c1ccc(Br)cc1C[NH2+]CCNc1ncccn1 ZINC000078394152 401849751 /nfs/dbraw/zinc/84/97/51/401849751.db2.gz OQLKURNKLTWDSS-UHFFFAOYSA-N 0 1 323.194 2.146 50 10 DECAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Cl)coc32)CC1 ZINC000041515065 183195689 /nfs/dbraw/zinc/19/56/89/183195689.db2.gz GRXWHIXWFWPQSK-UHFFFAOYSA-N 0 1 322.792 2.290 50 10 DECAMN COc1c(CNCc2ccc3c(c2)CCCN3C)c(C)nn1C ZINC000058331262 184106611 /nfs/dbraw/zinc/10/66/11/184106611.db2.gz IJFLFPNMSBROBZ-UHFFFAOYSA-N 0 1 314.433 2.409 50 10 DECAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000228145 683830304 /nfs/dbraw/zinc/83/03/04/683830304.db2.gz XKSKZIGHCDAODD-GXDHUFHOSA-N 0 1 324.361 2.224 50 10 DECAMN O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1F ZINC000007051988 401736139 /nfs/dbraw/zinc/73/61/39/401736139.db2.gz YSAXXCDPVIODIZ-UHFFFAOYSA-N 0 1 313.281 2.494 50 10 DECAMN CN1CCN(c2ccc(CNC(=O)Cc3ccccc3)cc2)CC1 ZINC000049740638 262541230 /nfs/dbraw/zinc/54/12/30/262541230.db2.gz XCFZXJUFKAFDLK-UHFFFAOYSA-N 0 1 323.440 2.297 50 10 DECAMN O=C1NC(=O)N(C[C@H]2CCCO2)C(=O)C1=Cc1cccs1 ZINC000002282257 401712667 /nfs/dbraw/zinc/71/26/67/401712667.db2.gz HYZNETGXVVCRQN-MXFUOJGSSA-N 0 1 306.343 2.229 50 10 DECAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000013409634 401799321 /nfs/dbraw/zinc/79/93/21/401799321.db2.gz VYUIEWYCPNCSNZ-UVTDQMKNSA-N 0 1 309.281 2.056 50 10 DECAMN COc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1 ZINC000012471096 401786386 /nfs/dbraw/zinc/78/63/86/401786386.db2.gz BMXPJZMXJXORAZ-GDNBJRDFSA-N 0 1 312.300 2.296 50 10 DECAMN Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000005751401 181280737 /nfs/dbraw/zinc/28/07/37/181280737.db2.gz UDGCXOBIXOVSQB-GDNBJRDFSA-N 0 1 323.308 2.365 50 10 DECAMN CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(C)CC)cc1 ZINC000000182773 401689732 /nfs/dbraw/zinc/68/97/32/401689732.db2.gz WNWBRPAUERVSQI-OAHLLOKOSA-N 0 1 317.389 2.334 50 10 DECAMN Cn1cccc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000001295347 401705344 /nfs/dbraw/zinc/70/53/44/401705344.db2.gz MEGFBASJGORXIQ-RAXLEYEMSA-N 0 1 311.366 2.268 50 10 DECAMN CN(c1ccccc1)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000002872946 401719641 /nfs/dbraw/zinc/71/96/41/401719641.db2.gz AADMGMYWVAHBKP-UHFFFAOYSA-N 0 1 321.336 2.204 50 10 DECAMN CN1CCN(c2ccc(CNC(=O)OC(C)(C)C)cc2)CC1 ZINC000071702239 191009335 /nfs/dbraw/zinc/00/93/35/191009335.db2.gz GNPWLFHOGGEZQW-UHFFFAOYSA-N 0 1 305.422 2.463 50 10 DECAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000004815332 181156069 /nfs/dbraw/zinc/15/60/69/181156069.db2.gz UHFILINHYQNIPS-NTCAYCPXSA-N 0 1 323.352 2.341 50 10 DECAMN CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3F)o2)C1=O ZINC000000118142 401688211 /nfs/dbraw/zinc/68/82/11/401688211.db2.gz QGVRLXXDDXKTCA-DHZHZOJOSA-N 0 1 314.272 2.177 50 10 DECAMN [O-]c1ccc2ccncc2c1C[NH+]1CCN(c2cnccn2)CC1 ZINC000012979411 401794602 /nfs/dbraw/zinc/79/46/02/401794602.db2.gz RGPNFGSFFGLMRG-UHFFFAOYSA-N 0 1 321.384 2.053 50 10 DECAMN CC(C)Oc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O ZINC000002969608 275663367 /nfs/dbraw/zinc/66/33/67/275663367.db2.gz DEUBASGISLFCDC-UHFFFAOYSA-N 0 1 324.336 2.376 50 10 DECAMN CCCCn1c2ccccc2c([O-])c(C(=O)[n+]2ccccc2)c1=O ZINC000005591195 181260949 /nfs/dbraw/zinc/26/09/49/181260949.db2.gz MFGIWBGCPMZSQE-UHFFFAOYSA-O 0 1 323.372 2.483 50 10 DECAMN Cc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)C(=O)NC2=S)cc1 ZINC000035973929 280859258 /nfs/dbraw/zinc/85/92/58/280859258.db2.gz VDTUFNIBDBOAJH-LCYFTJDESA-N 0 1 311.366 2.154 50 10 DECAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1C ZINC000003114015 180982800 /nfs/dbraw/zinc/98/28/00/180982800.db2.gz RMOCFAMMZUWGJO-RIYZIHGNSA-N 0 1 324.336 2.176 50 10 DECAMN Cc1ccc(N2C(=O)/C(=C/c3ccc[nH]3)C(=O)NC2=S)cc1 ZINC000009301851 292126694 /nfs/dbraw/zinc/12/66/94/292126694.db2.gz VDTUFNIBDBOAJH-UKTHLTGXSA-N 0 1 311.366 2.154 50 10 DECAMN CCOc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1O ZINC000000446683 401698187 /nfs/dbraw/zinc/69/81/87/401698187.db2.gz CUDHDUDSKHWVKD-SDNWHVSQSA-N 0 1 324.336 2.252 50 10 DECAMN CN1CCC([N@@H+](C)Cc2cc(-c3cnccn3)ccc2[O-])CC1 ZINC000011966485 401778203 /nfs/dbraw/zinc/77/82/03/401778203.db2.gz ANEYCWKPGQWXCZ-UHFFFAOYSA-N 0 1 312.417 2.375 50 10 DECAMN CN1CCN(c2ccc(CNC(=O)c3ccccc3)cc2)CC1 ZINC000049740618 402021279 /nfs/dbraw/zinc/02/12/79/402021279.db2.gz MVUYPXVCSIJEBH-UHFFFAOYSA-N 0 1 309.413 2.368 50 10 DECAMN COc1cccc(CN2CCN(c3ncccc3C)CC2)c1O ZINC000065527744 402125301 /nfs/dbraw/zinc/12/53/01/402125301.db2.gz PVZNVOLRWQCKLO-UHFFFAOYSA-N 0 1 313.401 2.426 50 10 DECAMN Cc1cc(CNC(=O)CN(C)[C@@H]2CCSC2)ccc1N(C)C ZINC000097230257 355703221 /nfs/dbraw/zinc/70/32/21/355703221.db2.gz KDHSCZJJWRQFAY-OAHLLOKOSA-N 0 1 321.490 2.115 50 10 DECAMN CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)CC)cc1 ZINC000000182770 401689685 /nfs/dbraw/zinc/68/96/85/401689685.db2.gz WNWBRPAUERVSQI-HNNXBMFYSA-N 0 1 317.389 2.334 50 10 DECAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000000274235 401692907 /nfs/dbraw/zinc/69/29/07/401692907.db2.gz FGFGJUUMGYANSW-RIYZIHGNSA-N 0 1 322.320 2.185 50 10 DECAMN COC(=O)C1C(C)=NC(=O)N[C@@H]1c1c(O)ccc2ccccc21 ZINC000000284075 401693574 /nfs/dbraw/zinc/69/35/74/401693574.db2.gz QMEOVZJDOROKDD-HNNXBMFYSA-N 0 1 312.325 2.346 50 10 DECAMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)[nH]1 ZINC000015837715 280291533 /nfs/dbraw/zinc/29/15/33/280291533.db2.gz GRJGUNMDRLQOCA-OQLLNIDSSA-N 0 1 323.352 2.294 50 10 DECAMN COc1cc(Br)cc(CN2CCC[C@H](O)C2)c1O ZINC000023281727 354058668 /nfs/dbraw/zinc/05/86/68/354058668.db2.gz ZOVHCYNWJLRZTL-NSHDSACASA-N 0 1 316.195 2.120 50 10 DECAMN COC(=O)C1C(C)=NC(=O)N[C@H]1c1c(O)ccc2ccccc21 ZINC000000284076 401693655 /nfs/dbraw/zinc/69/36/55/401693655.db2.gz QMEOVZJDOROKDD-OAHLLOKOSA-N 0 1 312.325 2.346 50 10 DECAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000437126 401698376 /nfs/dbraw/zinc/69/83/76/401698376.db2.gz NBOYFLJLFHYRSJ-GXDHUFHOSA-N 0 1 309.281 2.056 50 10 DECAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1O ZINC000032109844 401876447 /nfs/dbraw/zinc/87/64/47/401876447.db2.gz UOQNJMYRZUMGHB-UVTDQMKNSA-N 0 1 324.336 2.252 50 10 DECAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)cc2)c1 ZINC000035686145 401900941 /nfs/dbraw/zinc/90/09/41/401900941.db2.gz ZERFREYAKVATLJ-UHFFFAOYSA-N 0 1 309.343 2.210 50 10 DECAMN CN1C(=O)NC(=O)C(=CC=Cc2ccccc2[N+](=O)[O-])C1=O ZINC000000086705 277016126 /nfs/dbraw/zinc/01/61/26/277016126.db2.gz GUTFXWGJLKVBNU-AGLLBGTNSA-N 0 1 301.258 2.083 50 10 DECAMN CCc1c(C)c2ccc([O-])c(C[NH+]3CCOCC3)c2oc1=O ZINC000015834010 281368482 /nfs/dbraw/zinc/36/84/82/281368482.db2.gz BUVOSRXVNBCVRE-UHFFFAOYSA-N 0 1 303.358 2.202 50 10 DECAMN CCc1c(C)c2ccc(O)c(CN3CCOCC3)c2oc1=O ZINC000015834010 281368484 /nfs/dbraw/zinc/36/84/84/281368484.db2.gz BUVOSRXVNBCVRE-UHFFFAOYSA-N 0 1 303.358 2.202 50 10 DECAMN Cc1cccc(N2C(=O)/C(=C/c3ccoc3)C(=O)NC2=S)c1 ZINC000000441017 301997182 /nfs/dbraw/zinc/99/71/82/301997182.db2.gz DUSVUOAQUPAZER-MDWZMJQESA-N 0 1 312.350 2.419 50 10 DECAMN COc1ccc(N2CCC(NCc3nonc3C)CC2)cc1 ZINC000584891895 357328054 /nfs/dbraw/zinc/32/80/54/357328054.db2.gz WFUKREPUZNSTPG-UHFFFAOYSA-N 0 1 302.378 2.145 50 10 DECAMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@H](N2CCOCC2)C1 ZINC000022853450 182337315 /nfs/dbraw/zinc/33/73/15/182337315.db2.gz LUNPGGYLJJSZJV-HNNXBMFYSA-N 0 1 310.825 2.342 50 10 DECAMN [O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@H](N2CCOCC2)C1 ZINC000022853450 182337318 /nfs/dbraw/zinc/33/73/18/182337318.db2.gz LUNPGGYLJJSZJV-HNNXBMFYSA-N 0 1 310.825 2.342 50 10 DECAMN [O-]c1ccc2ccncc2c1C[NH+]1CCC2(CC1)OCCO2 ZINC000026611233 401841518 /nfs/dbraw/zinc/84/15/18/401841518.db2.gz NCLHLYDPQSAXPJ-UHFFFAOYSA-N 0 1 300.358 2.279 50 10 DECAMN CC(=O)Nc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000006262395 181324508 /nfs/dbraw/zinc/32/45/08/181324508.db2.gz QEFAFYOZLJUIRT-LFIBNONCSA-N 0 1 321.336 2.106 50 10 DECAMN CCN(CC)c1ccc([C@@H]2NC(=O)N=C(C)C2C(=O)OC)cc1 ZINC000000182980 401689513 /nfs/dbraw/zinc/68/95/13/401689513.db2.gz KAGGUGYOLGZPGB-HNNXBMFYSA-N 0 1 317.389 2.334 50 10 DECAMN CN1CCN(c2ccc(CNC(=O)C3CCCC3)cc2)CC1 ZINC000049740615 402020861 /nfs/dbraw/zinc/02/08/61/402020861.db2.gz YRMQPJJGDCSDSD-UHFFFAOYSA-N 0 1 301.434 2.245 50 10 DECAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000015659312 280281203 /nfs/dbraw/zinc/28/12/03/280281203.db2.gz JREHYCXDGVXZBZ-UVTDQMKNSA-N 0 1 324.361 2.224 50 10 DECAMN Cc1cccc(N2C(=O)/C(=C\c3ccc[nH]3)C(=O)NC2=S)c1 ZINC000020841895 281223327 /nfs/dbraw/zinc/22/33/27/281223327.db2.gz BBWAMUBJFBUCLB-LCYFTJDESA-N 0 1 311.366 2.154 50 10 DECAMN CCc1c(C)nc(N)nc1NCCSCc1[nH]cnc1C ZINC000095363744 402028495 /nfs/dbraw/zinc/02/84/95/402028495.db2.gz ZGHXSOHEJFQFMV-UHFFFAOYSA-N 0 1 306.439 2.306 50 10 DECAMN OC1CCN(c2ccc(CNCc3ccccn3)cc2F)CC1 ZINC000071825305 402283436 /nfs/dbraw/zinc/28/34/36/402283436.db2.gz ADNMSZPGQPLKJC-UHFFFAOYSA-N 0 1 315.392 2.472 50 10 DECAMN COc1cc(Br)cc(CN2CCC[C@@H](O)C2)c1O ZINC000023281725 354058170 /nfs/dbraw/zinc/05/81/70/354058170.db2.gz ZOVHCYNWJLRZTL-LLVKDONJSA-N 0 1 316.195 2.120 50 10 DECAMN CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000004989022 181185839 /nfs/dbraw/zinc/18/58/39/181185839.db2.gz AYGPNTYYTYMSKS-NSHDSACASA-N 0 1 308.334 2.076 50 10 DECAMN Cc1n[nH]c(C)c1CNCc1ccc(N2CCOCC2)c(F)c1 ZINC000065473762 184351187 /nfs/dbraw/zinc/35/11/87/184351187.db2.gz JRYNXKXJBCSAFS-UHFFFAOYSA-N 0 1 318.396 2.292 50 10 DECAMN COc1ccc2c3ccc(OCc4nn[nH]n4)cc3oc(=O)c2c1 ZINC000002226999 401712821 /nfs/dbraw/zinc/71/28/21/401712821.db2.gz LWAXEGXUBXVIMJ-UHFFFAOYSA-N 0 1 324.296 2.047 50 10 DECAMN Cc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)o1 ZINC000015659320 787194133 /nfs/dbraw/zinc/19/41/33/787194133.db2.gz LWBGSTXWFXJDIM-LCYFTJDESA-N 0 1 312.350 2.419 50 10 DECAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(OC)c1 ZINC000006641179 181363602 /nfs/dbraw/zinc/36/36/02/181363602.db2.gz DRSLCJJCFHISCX-MHWRWJLKSA-N 0 1 324.336 2.165 50 10 DECAMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OC ZINC000000053844 401687631 /nfs/dbraw/zinc/68/76/31/401687631.db2.gz QYKFXJGSUZEMRR-SDNWHVSQSA-N 0 1 324.336 2.165 50 10 DECAMN CCN(CC)c1ccc([C@H]2NC(=O)N=C(C)C2C(=O)OC)cc1 ZINC000000182983 401689585 /nfs/dbraw/zinc/68/95/85/401689585.db2.gz KAGGUGYOLGZPGB-OAHLLOKOSA-N 0 1 317.389 2.334 50 10 DECAMN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1 ZINC000000492491 401699476 /nfs/dbraw/zinc/69/94/76/401699476.db2.gz ZSBQIKGHBSJVEE-JLHYYAGUSA-N 0 1 315.373 2.013 50 10 DECAMN CC[C@@H](C)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000002815113 401718904 /nfs/dbraw/zinc/71/89/04/401718904.db2.gz VNFFBZZAJIJFMG-MRVPVSSYSA-N 0 1 322.748 2.267 50 10 DECAMN CN(C)Cc1c(C(N)=O)c2cc(O)c(-c3cccnc3)cc2n1C ZINC000075567744 401762751 /nfs/dbraw/zinc/76/27/51/401762751.db2.gz GIGJXMPAGHUKRF-UHFFFAOYSA-N 0 1 324.384 2.106 50 10 DECAMN CN1CCN(c2ccc(CNC(=O)c3cccs3)cc2)CC1 ZINC000049740617 402021434 /nfs/dbraw/zinc/02/14/34/402021434.db2.gz PXEFQRATJLPXQW-UHFFFAOYSA-N 0 1 315.442 2.430 50 10 DECAMN N#[N+]C=C([O-])[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1 ZINC000016034542 534973663 /nfs/dbraw/zinc/97/36/63/534973663.db2.gz MNBHSGKOGWFIOP-HNNXBMFYSA-N 0 1 308.341 2.289 50 10 DECAMN Cc1n[nH]cc1CNCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000097160014 355702140 /nfs/dbraw/zinc/70/21/40/355702140.db2.gz BPLKDYTVDUASFB-UHFFFAOYSA-N 0 1 318.396 2.108 50 10 DECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000492505 284860361 /nfs/dbraw/zinc/86/03/61/284860361.db2.gz DSJJLBWTTPIHNB-XNTDXEJSSA-N 0 1 322.320 2.054 50 10 DECAMN CCOc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c(C)cc3=O)cc1 ZINC000102506967 402168219 /nfs/dbraw/zinc/16/82/19/402168219.db2.gz WLZJRJPXYRHPRM-ISLYRVAYSA-N 0 1 313.317 2.438 50 10 DECAMN OC[C@]1(NCc2ccc3c(c2)CCO3)CCOc2ccccc21 ZINC000225649618 186286530 /nfs/dbraw/zinc/28/65/30/186286530.db2.gz CXKJLTVOZWRTBJ-LJQANCHMSA-N 0 1 311.381 2.381 50 10 DECAMN Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O ZINC000003004304 401720670 /nfs/dbraw/zinc/72/06/70/401720670.db2.gz FMHHLDRQIHLUOF-UHFFFAOYSA-N 0 1 324.340 2.138 50 10 DECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccccc1 ZINC000004696514 401726824 /nfs/dbraw/zinc/72/68/24/401726824.db2.gz MHDKAEAXOMQUET-PTNGSMBKSA-N 0 1 306.321 2.349 50 10 DECAMN CCOc1cccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)c1O ZINC000007125595 276381635 /nfs/dbraw/zinc/38/16/35/276381635.db2.gz YWUGJACHBRMFKG-OAHLLOKOSA-N 0 1 323.356 2.237 50 10 DECAMN O=C1NC(=O)C(=Cc2c[nH]nc2-c2ccc(Cl)cc2)C(=O)N1 ZINC000004949653 181178413 /nfs/dbraw/zinc/17/84/13/181178413.db2.gz PZVCWQJUYBTEEN-UHFFFAOYSA-N 0 1 316.704 2.320 50 10 DECAMN Cc1cnc(C)c(-c2ccc([O-])c(C[N@@H+]3CCC[C@H](O)C3)c2)n1 ZINC000019114297 182105316 /nfs/dbraw/zinc/10/53/16/182105316.db2.gz DASULEXIUPVVSR-INIZCTEOSA-N 0 1 313.401 2.423 50 10 DECAMN Cc1cnc(C)c(-c2ccc([O-])c(C[N@H+]3CCC[C@H](O)C3)c2)n1 ZINC000019114297 182105317 /nfs/dbraw/zinc/10/53/17/182105317.db2.gz DASULEXIUPVVSR-INIZCTEOSA-N 0 1 313.401 2.423 50 10 DECAMN O=C1NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C(=O)N1 ZINC000002899241 401720453 /nfs/dbraw/zinc/72/04/53/401720453.db2.gz FCHCVWPSAXPHGN-UHFFFAOYSA-N 0 1 322.320 2.015 50 10 DECAMN N=C1Nc2nc3ccccc3n2[C@H](c2cc(Cl)ccc2O)N1 ZINC000007126821 295210697 /nfs/dbraw/zinc/21/06/97/295210697.db2.gz ZHMWPCZTUSWCMW-CYBMUJFWSA-N 0 1 313.748 2.492 50 10 DECAMN O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1 ZINC000004815328 284860475 /nfs/dbraw/zinc/86/04/75/284860475.db2.gz AXELCUBJYLVWRY-QPEQYQDCSA-N 0 1 314.272 2.081 50 10 DECAMN O=C1N=C(N2CCN3CCC[C@H]3C2)S/C1=C/c1ccccc1 ZINC000020607878 296354905 /nfs/dbraw/zinc/35/49/05/296354905.db2.gz YQRSFQXYLCBEBA-AYYGCFCKSA-N 0 1 313.426 2.437 50 10 DECAMN CC[C@H](C)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000000460426 401698702 /nfs/dbraw/zinc/69/87/02/401698702.db2.gz VNFFBZZAJIJFMG-QMMMGPOBSA-N 0 1 322.748 2.267 50 10 DECAMN C[C@@H](NC=C1C(=O)NC(=O)N(C(C)(C)C)C1=O)c1ccccc1 ZINC000001881162 401710961 /nfs/dbraw/zinc/71/09/61/401710961.db2.gz LLHBQQYQBGAJLK-COVOJHCQSA-N 0 1 315.373 2.098 50 10 DECAMN COc1ccccc1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O ZINC000013536313 401800637 /nfs/dbraw/zinc/80/06/37/401800637.db2.gz YPZXIVBOAZUHKQ-UVTDQMKNSA-N 0 1 312.300 2.296 50 10 DECAMN Cc1cccc(N2NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)c1 ZINC000004890959 634573604 /nfs/dbraw/zinc/57/36/04/634573604.db2.gz ITPOYPKFANVWTG-ZSOIEALJSA-N 0 1 322.320 2.185 50 10 DECAMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000015723633 182013647 /nfs/dbraw/zinc/01/36/47/182013647.db2.gz MOVDKJOHPSYMSP-YBEGLDIGSA-N 0 1 324.384 2.340 50 10 DECAMN [O-]c1ccc(Br)cc1C[N@H+]1CCC[C@@H](CO)C1 ZINC000023281197 182355725 /nfs/dbraw/zinc/35/57/25/182355725.db2.gz KAEPIAULGMMCTL-SNVBAGLBSA-N 0 1 300.196 2.359 50 10 DECAMN [O-]c1ccc(Br)cc1C[N@@H+]1CCC[C@@H](CO)C1 ZINC000023281197 182355726 /nfs/dbraw/zinc/35/57/26/182355726.db2.gz KAEPIAULGMMCTL-SNVBAGLBSA-N 0 1 300.196 2.359 50 10 DECAMN CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000004989021 181186065 /nfs/dbraw/zinc/18/60/65/181186065.db2.gz AYGPNTYYTYMSKS-LLVKDONJSA-N 0 1 308.334 2.076 50 10 DECAMN O=c1oc2c(ccc([O-])c2C[NH+]2CCOCC2)c2c1CCCC2 ZINC000019789532 182149491 /nfs/dbraw/zinc/14/94/91/182149491.db2.gz PCZHTJNPPCHGQF-UHFFFAOYSA-N 0 1 315.369 2.210 50 10 aggregator DECAMN O=c1oc2c(ccc(O)c2CN2CCOCC2)c2c1CCCC2 ZINC000019789532 182149492 /nfs/dbraw/zinc/14/94/92/182149492.db2.gz PCZHTJNPPCHGQF-UHFFFAOYSA-N 0 1 315.369 2.210 50 10 aggregator DECAMN Cc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1 ZINC000000445996 401698272 /nfs/dbraw/zinc/69/82/72/401698272.db2.gz TWJIGPQEUWZACZ-UKTHLTGXSA-N 0 1 312.350 2.419 50 10 DECAMN CN1c2ccccc2SC1=CC=C1C(=O)NC(=O)NC1=O ZINC000033662044 401892102 /nfs/dbraw/zinc/89/21/02/401892102.db2.gz OGGLNMQWLOMUTJ-YRNVUSSQSA-N 0 1 301.327 2.203 50 10 DECAMN CCCCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004508361 276234298 /nfs/dbraw/zinc/23/42/98/276234298.db2.gz JJNFCQKKAXJQSR-KAMYIIQDSA-N 0 1 315.373 2.015 50 10 DECAMN N#[N+]C=C([O-])C[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004837208 534974390 /nfs/dbraw/zinc/97/43/90/534974390.db2.gz YBJMNLJKEMVPAC-MRXNPFEDSA-N 0 1 319.320 2.284 50 10 DECAMN O[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@H]1F ZINC000952984789 792865055 /nfs/dbraw/zinc/86/50/55/792865055.db2.gz ZQVKXTUNTOMXTA-QZTJIDSGSA-N 0 1 304.409 2.159 50 10 DECAMN CCCN(CCC)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000004599192 181128525 /nfs/dbraw/zinc/12/85/25/181128525.db2.gz JLUPYJQUSXVRLR-UHFFFAOYSA-N 0 1 315.373 2.062 50 10 DECAMN Cc1ccc(N2C(=O)/C(=C\c3ccoc3)C(=O)NC2=S)cc1 ZINC000004859401 292126616 /nfs/dbraw/zinc/12/66/16/292126616.db2.gz BLHNSZIUBRQFRR-JYRVWZFOSA-N 0 1 312.350 2.419 50 10 DECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000106557488 424849663 /nfs/dbraw/zinc/84/96/63/424849663.db2.gz WJQCAEJWPYCCNC-RVDMUPIBSA-N 0 1 321.336 2.261 50 10 DECAMN Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)o1 ZINC000015769579 683852555 /nfs/dbraw/zinc/85/25/55/683852555.db2.gz BIYBQVPTGUWJAC-NTEUORMPSA-N 0 1 310.309 2.250 50 10 DECAMN [O-]c1ccc(Br)cc1C[N@H+]1CCC[C@H](CO)C1 ZINC000023281199 182355430 /nfs/dbraw/zinc/35/54/30/182355430.db2.gz KAEPIAULGMMCTL-JTQLQIEISA-N 0 1 300.196 2.359 50 10 DECAMN [O-]c1ccc(Br)cc1C[N@@H+]1CCC[C@H](CO)C1 ZINC000023281199 182355432 /nfs/dbraw/zinc/35/54/32/182355432.db2.gz KAEPIAULGMMCTL-JTQLQIEISA-N 0 1 300.196 2.359 50 10 DECAMN COc1ccc2ccc(O)c(CN3CCN(C(C)=O)CC3)c2c1 ZINC000016077752 182032072 /nfs/dbraw/zinc/03/20/72/182032072.db2.gz YBKHAOQBKOHRLQ-UHFFFAOYSA-N 0 1 314.385 2.218 50 10 DECAMN Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2 ZINC000003570052 181036494 /nfs/dbraw/zinc/03/64/94/181036494.db2.gz 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