smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C[C@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000219780996 356444758 /nfs/dbraw/zinc/44/47/58/356444758.db2.gz GBWUUMQJPNTXNK-SNVBAGLBSA-N 0 0 295.385 1.979 40 10 CDCBRN CCOC(=O)c1cnc(COc2ccc(N)cc2)nc1 ZINC000226104182 359647706 /nfs/dbraw/zinc/64/77/06/359647706.db2.gz DLIYHAKZACUSSM-UHFFFAOYSA-N 0 0 273.292 1.815 40 10 CDCBRN O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409005169 304797187 /nfs/dbraw/zinc/79/71/87/304797187.db2.gz CXANTZFAMVWTEC-ARJAWSKDSA-N 0 0 279.252 1.679 40 10 CDCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000408765992 363337745 /nfs/dbraw/zinc/33/77/45/363337745.db2.gz CJRWHHZTGPAPDL-YFHOEESVSA-N 0 0 288.259 1.555 40 10 CDCBRN COC(=O)c1ccc(O)c(CNCC(F)(F)F)c1 ZINC000096530251 390541619 /nfs/dbraw/zinc/54/16/19/390541619.db2.gz ZEISCPIWKHJNFI-UHFFFAOYSA-N 0 0 263.215 1.831 40 10 CDCBRN NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001737733 279659789 /nfs/dbraw/zinc/65/97/89/279659789.db2.gz CVCXAQTYHMLKTF-YVMONPNESA-N 0 0 281.318 1.670 40 10 CDCBRN Cc1nnc2n1N=C(c1ccc(O)c(O)c1O)CS2 ZINC000104210541 358951232 /nfs/dbraw/zinc/95/12/32/358951232.db2.gz WBXYDXCFUVFWEK-UHFFFAOYSA-N 0 0 278.293 1.061 40 10 CDCBRN O=C1C(=CNCCO)SC(=S)N1c1ccccc1 ZINC000618255030 364032678 /nfs/dbraw/zinc/03/26/78/364032678.db2.gz NMTUTMFNMZERGU-NTMALXAHSA-N 0 0 280.374 1.475 40 10 CDCBRN O=C1N=C(NCCCO)SC1=Cc1ccc(O)cc1 ZINC000256055790 190005840 /nfs/dbraw/zinc/00/58/40/190005840.db2.gz UBINWGBHPRBQDV-FLIBITNWSA-N 0 0 278.333 1.335 40 10 CDCBRN Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1C ZINC000408809883 278594885 /nfs/dbraw/zinc/59/48/85/278594885.db2.gz ICKHKXTWDBAHJC-UHFFFAOYSA-N 0 0 299.355 1.401 40 10 CDCBRN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNC1CC1 ZINC000103226458 1174678593 /nfs/dbraw/zinc/67/85/93/1174678593.db2.gz CRAQQJKIFIOTCC-FLIBITNWSA-N 0 0 293.392 1.610 40 10 CDCBRN Cc1ccc(N=Nc2c(C)[nH]c(=S)n(N)c2=O)cc1 ZINC000245239228 391345278 /nfs/dbraw/zinc/34/52/78/391345278.db2.gz GQGXDGHKEBVZSW-JTQLQIEISA-N 0 0 275.337 1.909 40 10 CDCBRN COC(=O)/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000005393810 277306713 /nfs/dbraw/zinc/30/67/13/277306713.db2.gz YUDCUKRNJBKFCH-HWKANZROSA-N 0 0 292.291 1.618 40 10 CDCBRN CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CCN1C(C)C ZINC000248025913 334293625 /nfs/dbraw/zinc/29/36/25/334293625.db2.gz WFBBELCZWINSNC-HNNXBMFYSA-N 0 0 291.395 1.340 40 10 CDCBRN O=C1CSC(=S)N1Nc1ccc(Cl)nn1 ZINC000028629017 375291062 /nfs/dbraw/zinc/29/10/62/375291062.db2.gz QNXLFRJUMWWGRO-UHFFFAOYSA-N 0 0 260.731 1.317 40 10 CDCBRN CCOC(=O)c1ccccc1N=Cc1c(C)[nH][nH]c1=O ZINC000006195239 170182058 /nfs/dbraw/zinc/18/20/58/170182058.db2.gz FNHCRENWDCEOTC-FLIBITNWSA-N 0 0 273.292 1.665 40 10 CDCBRN Cn1c(Nc2ccc(N)cc2)nnc(C(C)(C)C)c1=O ZINC000028047628 279312840 /nfs/dbraw/zinc/31/28/40/279312840.db2.gz YYGYAWAHGCYOLZ-UHFFFAOYSA-N 0 0 273.340 1.799 40 10 CDCBRN NN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000003071240 295279752 /nfs/dbraw/zinc/27/97/52/295279752.db2.gz UNQLEUFDCFXDQO-WTKPLQERSA-N 0 0 280.330 1.490 40 10 CDCBRN Nc1ccc(OCc2nc(-c3cnccn3)n[nH]2)cc1 ZINC000062719563 527496959 /nfs/dbraw/zinc/49/69/59/527496959.db2.gz NGWPHUACHYJAPK-UHFFFAOYSA-N 0 0 268.280 1.423 40 10 CDCBRN CCCCN1C(=O)[N-]C(=O)C(=CNCCC[NH+](C)C)C1=O ZINC000102616826 1174668980 /nfs/dbraw/zinc/66/89/80/1174668980.db2.gz XWVCSCUUJUNROC-KHPPLWFESA-N 0 0 296.371 1.130 40 10 CDCBRN Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cn1 ZINC000017420213 356460317 /nfs/dbraw/zinc/46/03/17/356460317.db2.gz ULOHRXBBAHAYKX-FOCLMDBBSA-N 0 0 277.309 1.727 40 10 CDCBRN Cc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000408913089 292040050 /nfs/dbraw/zinc/04/00/50/292040050.db2.gz KPHZTUYAAWGKHZ-JXMROGBWSA-N 0 0 260.318 1.252 40 10 CDCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(N)C2=O)cc1 ZINC000002578641 355976296 /nfs/dbraw/zinc/97/62/96/355976296.db2.gz CNSNWBIUCPKMQE-TWGQIWQCSA-N 0 0 294.357 1.548 40 10 CDCBRN C[C@H](O)C1=C(OCc2ccccc2)C=S(C)(=O)N=C1 ZINC000218810462 377093312 /nfs/dbraw/zinc/09/33/12/377093312.db2.gz ASIITVUGPMALLY-WLRWDXFRSA-N 0 0 279.361 1.554 40 10 CDCBRN CC(=O)NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005552776 170112253 /nfs/dbraw/zinc/11/22/53/170112253.db2.gz NXVDMTPVHCQBHV-YVMONPNESA-N 0 0 267.335 1.267 40 10 CDCBRN CN1C(=O)C(=Cc2ccccc2F)C(=O)N(C)C1=S ZINC000059139328 262386778 /nfs/dbraw/zinc/38/67/78/262386778.db2.gz WJSOGKKIMSMSLA-UHFFFAOYSA-N 0 0 278.308 1.424 40 10 CDCBRN Cn1c(N)c(/N=N\c2ccccc2Cl)c(=O)n(C)c1=O ZINC000017300905 302896108 /nfs/dbraw/zinc/89/61/08/302896108.db2.gz WBDCCKNEZYGIHP-NXVVXOECSA-N 0 0 293.714 1.735 40 10 CDCBRN Nc1c2c(cc3c1C(=O)c1ccccc1C3=O)OCO2 ZINC000005593839 356056809 /nfs/dbraw/zinc/05/68/09/356056809.db2.gz GMZSDXOXKHHGOZ-UHFFFAOYSA-N 0 0 267.240 1.773 40 10 CDCBRN CN1CCN(C2=NC(=O)/C(=C\c3ccco3)S2)CC1 ZINC000059497971 359820983 /nfs/dbraw/zinc/82/09/83/359820983.db2.gz HBWXFMHDWLRRPI-PKNBQFBNSA-N 0 0 277.349 1.497 40 10 CDCBRN C[C@@H](O)CNC1=NC(N)=NC(=O)C1=NNc1ccccc1 ZINC000101858499 390460363 /nfs/dbraw/zinc/46/03/63/390460363.db2.gz XUNSBHWOZRDXNX-CKCOALLLSA-N 0 0 288.311 1.973 40 10 CDCBRN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccncc1 ZINC000058866163 392015325 /nfs/dbraw/zinc/01/53/25/392015325.db2.gz FPDLICCQNKSPNQ-UHFFFAOYSA-N 0 0 259.261 1.835 40 10 CDCBRN C/C(C=C1C(=O)N(C)C(=S)N(C)C1=O)=C\c1ccco1 ZINC000408905621 275401563 /nfs/dbraw/zinc/40/15/63/275401563.db2.gz ZWYIULBLHMLRQK-VQHVLOKHSA-N 0 0 290.344 1.825 40 10 CDCBRN CCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009378999 364955385 /nfs/dbraw/zinc/95/53/85/364955385.db2.gz PYJNXMNKGTZOBN-UHFFFAOYSA-N 0 0 277.368 1.937 40 10 CDCBRN Nc1ccccc1S(=O)(=O)Nc1ccc(O)cc1 ZINC000255188435 189996423 /nfs/dbraw/zinc/99/64/23/189996423.db2.gz JVJQFAHFNOFBJO-UHFFFAOYSA-N 0 0 264.306 1.775 40 10 CDCBRN Cc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)o1 ZINC000033326329 292040114 /nfs/dbraw/zinc/04/01/14/292040114.db2.gz PYZOIRFMEXVGJB-YVMONPNESA-N 0 0 250.279 1.685 40 10 CDCBRN O=C1CS[C@@H](c2cc(O)ccc2O)N1c1nncs1 ZINC000005759439 170137837 /nfs/dbraw/zinc/13/78/37/170137837.db2.gz ZJHLCRWOUFHKBE-JTQLQIEISA-N 0 0 295.345 1.728 40 10 CDCBRN COC(=O)C[C@@H](C)NC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000074689217 176599541 /nfs/dbraw/zinc/59/95/41/176599541.db2.gz WPOUTYRWMRFFEW-OFFHKIPUSA-N 0 0 290.363 1.834 40 10 CDCBRN COc1ccc(NC=C2SC(NC(C)=O)=NC2=O)cc1 ZINC000618254661 364035536 /nfs/dbraw/zinc/03/55/36/364035536.db2.gz GHOFMNRZXSZTEC-XFFZJAGNSA-N 0 0 291.332 1.714 40 10 CDCBRN O=C1C(=O)[C@H](c2ccccc2)Oc2cc(O)cc(O)c21 ZINC000575623568 372073577 /nfs/dbraw/zinc/07/35/77/372073577.db2.gz HDTRJGVVKZGWQZ-HNNXBMFYSA-N 0 0 270.240 1.983 40 10 in-vitro CDCBRN C[C@H]1NC(=S)N(Cc2ccc3c(c2)CCCN3C)C1=O ZINC000058477822 375765922 /nfs/dbraw/zinc/76/59/22/375765922.db2.gz UBWQOWGBLISRLL-SNVBAGLBSA-N 0 0 289.404 1.674 40 10 CDCBRN O=C1c2ccccc2C(=O)c2c(O)c3c(cc21)OCO3 ZINC000005759661 285022697 /nfs/dbraw/zinc/02/26/97/285022697.db2.gz ZYDBELXEJQSKNJ-UHFFFAOYSA-N 0 0 268.224 1.896 40 10 CDCBRN COc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)c1 ZINC000006477371 170204278 /nfs/dbraw/zinc/20/42/78/170204278.db2.gz AEOQBYKXYLYTHU-YRNVUSSQSA-N 0 0 290.344 1.260 40 10 CDCBRN CN1C(=O)/C(=C/C=C/c2ccccc2)C(=O)NC1=S ZINC000408918792 277005335 /nfs/dbraw/zinc/00/53/35/277005335.db2.gz PDABHYZJVFBBDI-OSODFHRSSA-N 0 0 272.329 1.499 40 10 CDCBRN C[C@H](O)CNC1=NC(N)=NC(=O)C1=NNc1ccccc1 ZINC000101858493 185760802 /nfs/dbraw/zinc/76/08/02/185760802.db2.gz XUNSBHWOZRDXNX-MHBCHZGMSA-N 0 0 288.311 1.973 40 10 CDCBRN CN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)NC1=S ZINC000004723733 282604229 /nfs/dbraw/zinc/60/42/29/282604229.db2.gz RTGIOMZKZJMFRH-RMKNXTFCSA-N 0 0 264.281 1.082 40 10 CDCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1F ZINC000059435430 359818200 /nfs/dbraw/zinc/81/82/00/359818200.db2.gz PPCQACWIXIRBEC-YFHOEESVSA-N 0 0 261.252 1.786 40 10 CDCBRN Oc1ccc(CNc2cnn(CCF)c2)c(O)c1 ZINC000256053833 190005200 /nfs/dbraw/zinc/00/52/00/190005200.db2.gz TVOMKPSWAMALTR-UHFFFAOYSA-N 0 0 251.261 1.876 40 10 CDCBRN CCCC[C@H](C=C1C(=O)NC(=S)NC1=O)CC ZINC000006273856 170187506 /nfs/dbraw/zinc/18/75/06/170187506.db2.gz FKKMTTNIZWSYOP-MRVPVSSYSA-N 0 0 254.355 1.660 40 10 CDCBRN CN1C(=O)N/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000409192890 277015938 /nfs/dbraw/zinc/01/59/38/277015938.db2.gz GQQBOBCOLJKJAP-FMIVXFBMSA-N 0 0 289.310 1.948 40 10 CDCBRN NC(=O)c1[nH]cnc1N=NN(CCO)Cc1ccccc1 ZINC000016955539 356449193 /nfs/dbraw/zinc/44/91/93/356449193.db2.gz GFGWIYDWVIXSKZ-ISLYRVAYSA-N 0 0 288.311 1.002 40 10 CDCBRN N[C@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1 ZINC000001719700 169749974 /nfs/dbraw/zinc/74/99/74/169749974.db2.gz KZQJKVJONMBQQU-CYBMUJFWSA-N 0 0 287.315 1.711 40 10 CDCBRN COc1ccc(C(=O)[C@H](C)N=[N+]=[N-])cc1S(N)(=O)=O ZINC000072399393 176397167 /nfs/dbraw/zinc/39/71/67/176397167.db2.gz ICHKWKOXWTUWKF-LURJTMIESA-N 0 0 284.297 1.224 40 10 in-vitro CDCBRN COc1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000045886096 277909018 /nfs/dbraw/zinc/90/90/18/277909018.db2.gz NESFHSAJPVQMHL-UHFFFAOYSA-N 0 0 251.286 1.355 40 10 CDCBRN COc1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 ZINC000006293679 341999306 /nfs/dbraw/zinc/99/93/06/341999306.db2.gz AZQFJVLGRYCYEZ-UHFFFAOYSA-N 0 0 279.296 1.272 40 10 CDCBRN COC(=O)c1cc(OC)c(O)c(O)c1Br ZINC000016124101 356431429 /nfs/dbraw/zinc/43/14/29/356431429.db2.gz BKWQKJNQARMXHL-UHFFFAOYSA-N 0 0 277.070 1.656 40 10 CDCBRN CC(=O)NC1=NC(=O)C(=CNc2ccccc2)S1 ZINC000618254956 364033136 /nfs/dbraw/zinc/03/31/36/364033136.db2.gz LADXHCAEYJVZMV-YFHOEESVSA-N 0 0 261.306 1.705 40 10 CDCBRN COC1(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O ZINC000197474673 292127387 /nfs/dbraw/zinc/12/73/87/292127387.db2.gz OJEXEKMUVZZRKT-UHFFFAOYSA-N 0 0 295.294 1.838 40 10 CDCBRN CCN1C(=O)C(=Cc2ccccn2)C(=O)N(CC)C1=S ZINC000005585550 170116304 /nfs/dbraw/zinc/11/63/04/170116304.db2.gz VRGLEBYVKCRECI-UHFFFAOYSA-N 0 0 289.360 1.461 40 10 CDCBRN CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC)c1C2=O ZINC000031623290 277044491 /nfs/dbraw/zinc/04/44/91/277044491.db2.gz OKZNPGWYVNZKKZ-UHFFFAOYSA-N 0 0 298.298 1.957 40 10 CDCBRN COc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005998642 277790946 /nfs/dbraw/zinc/79/09/46/277790946.db2.gz JHNIAAKMKICMPB-UHFFFAOYSA-N 0 0 270.240 1.882 40 10 biogenic,in-vitro CDCBRN O=C1NC(=S)SC1=CNc1cccc(O)c1 ZINC000090456020 357660424 /nfs/dbraw/zinc/66/04/24/357660424.db2.gz PHADUYJDAPNKCM-YVMONPNESA-N 0 0 252.320 1.793 40 10 CDCBRN NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1 ZINC000003852428 373668518 /nfs/dbraw/zinc/66/85/18/373668518.db2.gz AAUFHLHZUYBELO-UHFFFAOYSA-N 0 0 278.333 1.652 40 10 CDCBRN C[C@H](C=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1 ZINC000096193703 256817834 /nfs/dbraw/zinc/81/78/34/256817834.db2.gz FMSPLRGCLLGPIP-SNVBAGLBSA-N 0 0 272.304 1.767 40 10 CDCBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1cccnc1)C(=O)C2=O ZINC000001827205 169758724 /nfs/dbraw/zinc/75/87/24/169758724.db2.gz NQIOLROQEBHZES-JKSUJKDBSA-N 0 0 286.331 1.985 40 10 CDCBRN O=C1/C(=C/c2ccccc2)SC(=S)N1CCO ZINC000005214735 170076761 /nfs/dbraw/zinc/07/67/61/170076761.db2.gz XPJMYZISFMZUMV-NTMALXAHSA-N 0 0 265.359 1.880 40 10 CDCBRN CC1=NN2C(=NC(=O)/C(=C/c3ccco3)C2=N)S1 ZINC000017259407 278511668 /nfs/dbraw/zinc/51/16/68/278511668.db2.gz MHYQOSCGHVQZFL-LWRNNSOOSA-N 0 0 260.278 1.919 40 10 CDCBRN NC(=O)c1[nH]cnc1N=NN(CCO)Cc1ccccc1 ZINC000103059360 185805204 /nfs/dbraw/zinc/80/52/04/185805204.db2.gz GFGWIYDWVIXSKZ-ZCXUNETKSA-N 0 0 288.311 1.002 40 10 CDCBRN Nc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 ZINC000226864546 360757312 /nfs/dbraw/zinc/75/73/12/360757312.db2.gz TYNDZEJMALYDKK-UHFFFAOYSA-N 0 0 294.314 1.687 40 10 CDCBRN CCCN1C(=O)N/C(=C/c2cc(C)n(C)c2C)C1=O ZINC000409244466 363990693 /nfs/dbraw/zinc/99/06/93/363990693.db2.gz DAOHNWVMEAAIGI-XYOKQWHBSA-N 0 0 261.325 1.945 40 10 CDCBRN Nc1ccc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000035367315 134792925 /nfs/dbraw/zinc/79/29/25/134792925.db2.gz OHYMTZHTTYBECU-AWEZNQCLSA-N 0 0 275.352 1.096 40 10 CDCBRN C[C@@H](O)CNc1nc(N)[nH]c(=O)c1N=Nc1ccccc1 ZINC000018069356 170741769 /nfs/dbraw/zinc/74/17/69/170741769.db2.gz XUNSBHWOZRDXNX-KDBARSTISA-N 0 0 288.311 1.560 40 10 CDCBRN Cc1ccc(/C=C2/SC(=S)N(CO)C2=O)o1 ZINC000001022123 362944165 /nfs/dbraw/zinc/94/41/65/362944165.db2.gz NHBNWAAANBOKLW-XBXARRHUSA-N 0 0 255.320 1.739 40 10 CDCBRN CCn1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C ZINC000000463325 355912175 /nfs/dbraw/zinc/91/21/75/355912175.db2.gz DJHLXJKVHRZLFE-XFFZJAGNSA-N 0 0 291.376 1.381 40 10 CDCBRN O=C1c2ccc(O)cc2O[C@H]1Cc1ccc(O)c(O)c1 ZINC000064218989 357521088 /nfs/dbraw/zinc/52/10/88/357521088.db2.gz UXOYVVPQIIPWOW-AWEZNQCLSA-N 0 0 272.256 1.990 40 10 CDCBRN Cc1cccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)c1 ZINC000226297240 367364025 /nfs/dbraw/zinc/36/40/25/367364025.db2.gz MJWRSUKBPUZQBC-UHFFFAOYSA-N 0 0 295.294 1.493 40 10 CDCBRN COc1ccc(O)c(CNC(=O)c2cc(C)no2)c1 ZINC000078726277 177376778 /nfs/dbraw/zinc/37/67/78/177376778.db2.gz HOAHOOOHGQSQOV-UHFFFAOYSA-N 0 0 262.265 1.627 40 10 CDCBRN CCN1C(=O)C(=Cc2cc(C)n(C)c2C)NC1=S ZINC000409005594 528943053 /nfs/dbraw/zinc/94/30/53/528943053.db2.gz GDHRPJUUYWUOSX-XFFZJAGNSA-N 0 0 263.366 1.719 40 10 CDCBRN C[C@@H]([C@H](O)c1cc(=O)n(C)c2ccccc12)[N+](=O)[O-] ZINC000001700662 355947577 /nfs/dbraw/zinc/94/75/77/355947577.db2.gz FLGBRIPOLYHORC-SDBXPKJASA-N 0 0 262.265 1.237 40 10 CDCBRN Cc1cccc(C(=O)NC2(N)C(=O)c3ccccc3C2=O)c1 ZINC000226297356 367363975 /nfs/dbraw/zinc/36/39/75/367363975.db2.gz KTVGXSBJMIBHAO-UHFFFAOYSA-N 0 0 294.310 1.459 40 10 CDCBRN Cc1ccc(C(=O)NC2(N)C(=O)c3ccccc3C2=O)cc1 ZINC000226297367 292071266 /nfs/dbraw/zinc/07/12/66/292071266.db2.gz YNWQHXXIMNHYLM-UHFFFAOYSA-N 0 0 294.310 1.459 40 10 CDCBRN CN1C(=O)/C(=C/c2ccsc2)C(=O)NC1=S ZINC000408909279 276871707 /nfs/dbraw/zinc/87/17/07/276871707.db2.gz GEFBHCPDSXRATM-QPJJXVBHSA-N 0 0 252.320 1.005 40 10 CDCBRN CN(C)N=Nc1nc(Cc2ccccc2)[nH]c1C(N)=O ZINC000104113528 358946767 /nfs/dbraw/zinc/94/67/67/358946767.db2.gz FOLNXRSAVCVRCJ-ZCXUNETKSA-N 0 0 272.312 1.660 40 10 CDCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc(OC)c1 ZINC000059435427 359817809 /nfs/dbraw/zinc/81/78/09/359817809.db2.gz NLRYCLUBZYWLQY-LCYFTJDESA-N 0 0 287.315 1.998 40 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0 0 298.371 1.834 40 10 CDCBRN O=C1/C(=C/NCCCO)SC(=S)N1Cc1ccco1 ZINC000618254458 364034137 /nfs/dbraw/zinc/03/41/37/364034137.db2.gz AYIKJUSLYNDDSZ-YFHOEESVSA-N 0 0 298.389 1.453 40 10 CDCBRN Cc1cccnc1NC=C1SC(=S)NC1=O ZINC000100999737 281412621 /nfs/dbraw/zinc/41/26/21/281412621.db2.gz QBOCSZIVJVOFPG-FNORWQNLSA-N 0 0 251.336 1.791 40 10 CDCBRN CCN1C(=O)C(=Cc2ccncc2)C(=O)N(CC)C1=S ZINC000013487540 276145727 /nfs/dbraw/zinc/14/57/27/276145727.db2.gz VRBFNMLQMYSDKS-UHFFFAOYSA-N 0 0 289.360 1.461 40 10 CDCBRN CC(=O)O[C@H]1C=CC[C@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]21 ZINC000100226955 277093887 /nfs/dbraw/zinc/09/38/87/277093887.db2.gz BPPAROUEECPSAP-OSMZGAPFSA-N 0 0 286.283 1.895 40 10 CDCBRN O=[N+]([O-])c1cnc(Sc2cncc[n+]2[O-])s1 ZINC000001570656 355940171 /nfs/dbraw/zinc/94/01/71/355940171.db2.gz XZSXMOWXSCNZSP-UHFFFAOYSA-N 0 0 256.268 1.231 40 10 CDCBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)NCc1ccco1)C(=O)C2=O ZINC000002361612 355968494 /nfs/dbraw/zinc/96/84/94/355968494.db2.gz HNYQXSOYJGYJNC-JKSUJKDBSA-N 0 0 289.331 1.860 40 10 CDCBRN COc1ccc(N=Nc2nc(N)c(C(N)=O)[nH]2)cc1 ZINC000018059283 356466884 /nfs/dbraw/zinc/46/68/84/356466884.db2.gz CYBYKQUQCNJAGA-WUKNDPDISA-N 0 0 260.257 1.515 40 10 CDCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(F)c1 ZINC000000573235 364200210 /nfs/dbraw/zinc/20/02/10/364200210.db2.gz MPBOEPAFKKACGZ-XFFZJAGNSA-N 0 0 261.252 1.786 40 10 CDCBRN O=[N+]([O-])c1c2no[n+]([O-])c2c(Cl)c([N+](=O)[O-])c1Cl ZINC000005577245 285080599 /nfs/dbraw/zinc/08/05/99/285080599.db2.gz OMVXFMLRNAVEHQ-UHFFFAOYSA-N 0 0 294.994 1.584 40 10 CDCBRN NC1=NC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(N)=N1 ZINC000104125424 358946883 /nfs/dbraw/zinc/94/68/83/358946883.db2.gz HZTCXFCBEATFTI-NXVVXOECSA-N 0 0 275.228 1.670 40 10 CDCBRN COc1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O ZINC000033872679 361179795 /nfs/dbraw/zinc/17/97/95/361179795.db2.gz PFUWUQLIZHSOJM-UHFFFAOYSA-N 0 0 284.267 1.668 40 10 CDCBRN O=C1/C(=C/NCCO)SC(=S)N1Cc1ccco1 ZINC000618254468 364034240 /nfs/dbraw/zinc/03/42/40/364034240.db2.gz CAIRYQCLDJRTQT-TWGQIWQCSA-N 0 0 284.362 1.063 40 10 CDCBRN O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 ZINC000575623589 372075280 /nfs/dbraw/zinc/07/52/80/372075280.db2.gz SIBDYBZDJHOTIP-OAHLLOKOSA-N 0 0 286.239 1.689 40 10 in-vitro CDCBRN CCN1c2ccccc2C(=C2SC(N)=NC2=O)C1=O ZINC000009328831 279463746 /nfs/dbraw/zinc/46/37/46/279463746.db2.gz OSDHDHZRWZNLKP-KTKRTIGZSA-N 0 0 273.317 1.352 40 10 CDCBRN NC(=O)c1ccccc1N1C(=O)CSC1=S ZINC000016808031 366927650 /nfs/dbraw/zinc/92/76/50/366927650.db2.gz SSUGLFZLNIQCLI-UHFFFAOYSA-N 0 0 252.320 1.150 40 10 CDCBRN CCN1CCN(c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000217725647 375717656 /nfs/dbraw/zinc/71/76/56/375717656.db2.gz MRMXDALYBCQUIG-UHFFFAOYSA-N 0 0 279.296 1.465 40 10 CDCBRN COc1cccc([C@@H](O)n2nnc3ccccc32)c1O ZINC000003156209 169861596 /nfs/dbraw/zinc/86/15/96/169861596.db2.gz RDMIFAVYLAOVCE-CQSZACIVSA-N 0 0 271.276 1.685 40 10 CDCBRN COC1=CC(=NNn2cnnc2)C=C([N+](=O)[O-])C1=O ZINC000004839116 170027379 /nfs/dbraw/zinc/02/73/79/170027379.db2.gz JMZYSCMSUXOTBM-OUKQBFOZSA-N 0 0 264.201 1.448 40 10 CDCBRN N#[N+][N-]S(=O)(=O)c1ccccc1S(=O)(=O)[N-][N+]#N ZINC000005048524 170060905 /nfs/dbraw/zinc/06/09/05/170060905.db2.gz YUDYNAYYRODHGK-UHFFFAOYSA-N 0 0 288.270 1.685 40 10 CDCBRN O=C(NCc1c(O)cccc1F)N[C@@H]1CC12CCOCC2 ZINC001343511691 964019133 /nfs/dbraw/zinc/01/91/33/964019133.db2.gz YXKYHKZKFLTXFU-CYBMUJFWSA-N 0 0 294.326 1.900 40 10 CDCBRN Cc1ccnc(SCC(=O)Nc2ccc(O)c(O)c2)n1 ZINC001554502582 964980870 /nfs/dbraw/zinc/98/08/70/964980870.db2.gz OCZUHMRXWAQWHO-UHFFFAOYSA-N 0 0 291.332 1.927 40 10 CDCBRN NC1=NC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(N)=N1 ZINC000016952209 356449559 /nfs/dbraw/zinc/44/95/59/356449559.db2.gz HZTCXFCBEATFTI-FOCLMDBBSA-N 0 0 275.228 1.670 40 10 CDCBRN Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 ZINC000217506399 130761391 /nfs/dbraw/zinc/76/13/91/130761391.db2.gz VHRNUQSFLAYMIM-UHFFFAOYSA-N 0 0 252.281 1.988 40 10 CDCBRN NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005002669 279605921 /nfs/dbraw/zinc/60/59/21/279605921.db2.gz RMBCGKBEXUZXEN-UHFFFAOYSA-N 0 0 251.241 1.561 40 10 in-vitro CDCBRN COc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1O ZINC000408761920 361755603 /nfs/dbraw/zinc/75/56/03/361755603.db2.gz IIGXVKGJVYLZGB-WDZFZDKYSA-N 0 0 292.316 1.507 40 10 CDCBRN CN(C)c1ccc2c(c1Cl)CN1CC(=O)NC1=N2 ZINC000005549687 282296730 /nfs/dbraw/zinc/29/67/30/282296730.db2.gz HADZQFXGYOKXOK-UHFFFAOYSA-N 0 0 264.716 1.339 40 10 CDCBRN CN(CCc1ccccc1)N=Nc1nc[nH]c1C(N)=O ZINC000016956064 356449262 /nfs/dbraw/zinc/44/92/62/356449262.db2.gz BJOXJZGXZUICKR-ISLYRVAYSA-N 0 0 272.312 1.682 40 10 CDCBRN COc1cccc([C@@H]2NC(=O)c3c(N)n[nH]c3S2)c1O ZINC000017122466 356454746 /nfs/dbraw/zinc/45/47/46/356454746.db2.gz HBUHTGNCFMPHRJ-LLVKDONJSA-N 0 0 292.320 1.240 40 10 CDCBRN CN(Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422727 364835632 /nfs/dbraw/zinc/83/56/32/364835632.db2.gz WDPDKPULYXQARE-CYBMUJFWSA-N 0 0 268.382 1.278 40 10 CDCBRN COC(=O)C=C1SC(NC2CCCCC2)=NC1=O ZINC000000103401 374009417 /nfs/dbraw/zinc/00/94/17/374009417.db2.gz LLTHLYOJHIWIHB-VQHVLOKHSA-N 0 0 268.338 1.595 40 10 CDCBRN O=c1[nH]c2c(ccc3c2C(=O)c2ccccc2C3=O)c(=O)o1 ZINC000150092550 348758289 /nfs/dbraw/zinc/75/82/89/348758289.db2.gz GZBHQLWRRQJTBA-UHFFFAOYSA-N 0 0 293.234 1.257 40 10 CDCBRN CC1(C)O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O1 ZINC000025627619 359384476 /nfs/dbraw/zinc/38/44/76/359384476.db2.gz XAHDPGKUFJTQSN-OMKQZNDVSA-N 0 0 270.249 1.213 40 10 CDCBRN Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C ZINC000409128671 363918140 /nfs/dbraw/zinc/91/81/40/363918140.db2.gz GFGPCULJOAEPKT-XFFZJAGNSA-N 0 0 263.366 1.672 40 10 CDCBRN COc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O ZINC000096193601 256817908 /nfs/dbraw/zinc/81/79/08/256817908.db2.gz LPUYKBYPMQRVJK-UHFFFAOYSA-N 0 0 296.735 1.263 40 10 CDCBRN COC(=O)C(=O)C(O)=C1CCC[C@H](c2ccccc2)C1=O ZINC000001632493 355943171 /nfs/dbraw/zinc/94/31/71/355943171.db2.gz CFHKLVPAYSBTRF-NEPJUHHUSA-N 0 0 288.299 1.451 40 10 CDCBRN CCOC(=O)[C@H](CCOC(=O)CC)Nc1ccc(N)cc1 ZINC000012358987 356294841 /nfs/dbraw/zinc/29/48/41/356294841.db2.gz HOODGESIQZKRDI-ZDUSSCGKSA-N 0 0 294.351 1.956 40 10 CDCBRN CC1=NNC(=O)/C1=C\c1c(O)c2cccc(C)c2[nH]c1=O ZINC000012462983 356301171 /nfs/dbraw/zinc/30/11/71/356301171.db2.gz FXDWSSQYBXGOKZ-POHAHGRESA-N 0 0 283.287 1.431 40 10 CDCBRN COc1ccc(N=Nc2nc(N)c(C(N)=O)[nH]2)cc1 ZINC000104203385 358950949 /nfs/dbraw/zinc/95/09/49/358950949.db2.gz CYBYKQUQCNJAGA-MSUUIHNZSA-N 0 0 260.257 1.515 40 10 CDCBRN Cc1nn(C)c2c1nc(C(C)C)nc2C=S(C)(C)=O ZINC000218797143 376974047 /nfs/dbraw/zinc/97/40/47/376974047.db2.gz UBRDSGAQDMJSRM-UHFFFAOYSA-N 0 0 280.397 1.489 40 10 CDCBRN Cc1cc(CO)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008701649 170347067 /nfs/dbraw/zinc/34/70/67/170347067.db2.gz AGKHHDLPVVUPNC-UHFFFAOYSA-N 0 0 280.349 1.234 40 10 CDCBRN CC(=O)NC1(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000226297603 278086038 /nfs/dbraw/zinc/08/60/38/278086038.db2.gz ZFKKHMWZWGAHEM-UHFFFAOYSA-N 0 0 286.331 1.384 40 10 CDCBRN OCCN(CCO)/N=N/c1c(F)c(F)c(F)c(F)c1F ZINC000018189125 356469052 /nfs/dbraw/zinc/46/90/52/356469052.db2.gz LEEZQAYDPXNOPL-WUKNDPDISA-N 0 0 299.199 1.667 40 10 CDCBRN CCc1nnc2sc(Cc3ccc(N)cc3)nn12 ZINC000062719919 357478885 /nfs/dbraw/zinc/47/88/85/357478885.db2.gz VMOHXCBOANAZDD-UHFFFAOYSA-N 0 0 259.338 1.921 40 10 CDCBRN COC(=O)C(=O)C(O)=C1CCC[C@@H](c2ccccc2)C1=O ZINC000001632491 355943419 /nfs/dbraw/zinc/94/34/19/355943419.db2.gz CFHKLVPAYSBTRF-RYUDHWBXSA-N 0 0 288.299 1.451 40 10 CDCBRN CC1=NN(c2ccccc2)C(=S)/C1=C\NCCO ZINC000016161048 356433304 /nfs/dbraw/zinc/43/33/04/356433304.db2.gz BMQSFEYSQXTORH-XFXZXTDPSA-N 0 0 261.350 1.676 40 10 CDCBRN CO[C@@]12ON[C@@H](c3ccccc3O)[C@H]1N1CCC2CC1 ZINC000041999302 358902029 /nfs/dbraw/zinc/90/20/29/358902029.db2.gz NQZFTYQRBZFXFE-ZNMIVQPWSA-N 0 0 276.336 1.405 40 10 CDCBRN [N-]=[N+]=NC[C@H]1OCO[C@H]1[C@H]1OCO[C@H]1CN=[N+]=[N-] ZINC000018142886 296597377 /nfs/dbraw/zinc/59/73/77/296597377.db2.gz CSJQIOXUBYASAT-KVFPUHGPSA-N 0 0 256.222 1.090 40 10 CDCBRN O=C(NN1C(=O)CSC1=S)c1cccc([N+](=O)[O-])c1 ZINC000004737500 170007911 /nfs/dbraw/zinc/00/79/11/170007911.db2.gz MXRMZYOSEYSBEP-UHFFFAOYSA-N 0 0 297.317 1.100 40 10 CDCBRN Nc1ccc(OC[C@@H](O)N2C(=O)c3ccccc3C2=O)cc1 ZINC000001643438 355944405 /nfs/dbraw/zinc/94/44/05/355944405.db2.gz ZHDQKMVRHHWVAC-CQSZACIVSA-N 0 0 298.298 1.262 40 10 CDCBRN COC(=O)[C@@H](N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388338 358828452 /nfs/dbraw/zinc/82/84/52/358828452.db2.gz IANMINCXZCXHQZ-ZFEMDRMUSA-N 0 0 265.225 1.809 40 10 CDCBRN Nc1ccc(Nc2cc(N3CCOCC3)ncn2)cc1 ZINC000217512648 375662193 /nfs/dbraw/zinc/66/21/93/375662193.db2.gz JBZVSTZFGUENCF-UHFFFAOYSA-N 0 0 271.324 1.639 40 10 CDCBRN CCN(CC)c1ccc(/C=C2/C(=O)NC(=N)N2C)cc1 ZINC000004123988 276120824 /nfs/dbraw/zinc/12/08/24/276120824.db2.gz UTTOUJWMXRBXSJ-RAXLEYEMSA-N 0 0 272.352 1.870 40 10 CDCBRN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000058866124 304690820 /nfs/dbraw/zinc/69/08/20/304690820.db2.gz NDIPQXOWYQJIGG-UHFFFAOYSA-N 0 0 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C[C@@H](O)C1=C(OCC2CCCC2)C=S(C)(=O)N=C1 ZINC000218810563 377093071 /nfs/dbraw/zinc/09/30/71/377093071.db2.gz BWONLPDFQMTMMU-MLCYQJTMSA-N 0 0 271.382 1.544 40 10 CDCBRN CC(C)(C)C(=O)NCc1ccc2c(c1O)OCO2 ZINC000196188358 348758356 /nfs/dbraw/zinc/75/83/56/348758356.db2.gz CNCCUHHTALBEBO-UHFFFAOYSA-N 0 0 251.282 1.783 40 10 CDCBRN Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+]CCCO ZINC000032501336 356780686 /nfs/dbraw/zinc/78/06/86/356780686.db2.gz WTPWMSXBAHGZLF-UHFFFAOYSA-N 0 0 263.293 1.279 40 10 CDCBRN CCCN(CCC)N=Nc1c(C)n[nH]c1C(N)=O ZINC000104127837 358946792 /nfs/dbraw/zinc/94/67/92/358946792.db2.gz BQMYVRGUXUAANV-NXVVXOECSA-N 0 0 252.322 1.938 40 10 CDCBRN CN(C=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1 ZINC000001558999 355938779 /nfs/dbraw/zinc/93/87/79/355938779.db2.gz SGCLODKGJGRCJG-UHFFFAOYSA-N 0 0 273.292 1.057 40 10 CDCBRN CCCCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000408547091 355979840 /nfs/dbraw/zinc/97/98/40/355979840.db2.gz UKHPTRLDSBGSCR-FLIBITNWSA-N 0 0 291.307 1.132 40 10 CDCBRN CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1C(C)C ZINC000072361502 357830176 /nfs/dbraw/zinc/83/01/76/357830176.db2.gz WFBBELCZWINSNC-OAHLLOKOSA-N 0 0 291.395 1.340 40 10 CDCBRN O=C1OC(c2ccc(Cl)c(Cl)c2)C(=O)C1=O ZINC000001588566 390139897 /nfs/dbraw/zinc/13/98/97/390139897.db2.gz JVYWQBPTNQQOIK-VIFPVBQESA-N 0 0 259.044 1.730 40 10 CDCBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)NCC(F)(F)F)C(=O)C2=O ZINC000002707583 281463279 /nfs/dbraw/zinc/46/32/79/281463279.db2.gz JIGQWECNHDRQHO-NWDGAFQWSA-N 0 0 291.269 1.629 40 10 CDCBRN O=C(NCc1ccc(N2CCOCC2)cc1)c1cccnc1 ZINC000049740538 326975441 /nfs/dbraw/zinc/97/54/41/326975441.db2.gz INSTYHZPIVXTBO-UHFFFAOYSA-N 0 0 297.358 1.848 40 10 CDCBRN CC[C@@H](C)N1C(=O)C(=CNC2CC2)C(=O)NC1=S ZINC000102515065 1174667937 /nfs/dbraw/zinc/66/79/37/1174667937.db2.gz BCOJNTZDBDDBLF-WRDFDADTSA-N 0 0 267.354 1.075 40 10 CDCBRN O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O ZINC000000897128 362246675 /nfs/dbraw/zinc/24/66/75/362246675.db2.gz FNUPUYFWZXZMIE-GJZGRUSLSA-N 0 0 288.255 1.481 40 10 in-vitro CDCBRN CCn1cccc1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000408930736 363700020 /nfs/dbraw/zinc/70/00/20/363700020.db2.gz BJDRYMVUISVZAO-UHFFFAOYSA-N 0 0 277.349 1.107 40 10 CDCBRN NC(=O)COc1ccccc1C=C1SC(=S)NC1=O ZINC000409340137 364039059 /nfs/dbraw/zinc/03/90/59/364039059.db2.gz QZSKNHBESFIBGZ-UITAMQMPSA-N 0 0 294.357 1.040 40 10 CDCBRN Nc1ccc(NC(=O)Cn2nnc3ccccc32)cc1 ZINC000000874573 355923476 /nfs/dbraw/zinc/92/34/76/355923476.db2.gz NJAUNURPFXPERM-UHFFFAOYSA-N 0 0 267.292 1.652 40 10 CDCBRN C[C@@H]([C@@H](O)c1cc(=O)n(C)c2ccccc12)[N+](=O)[O-] ZINC000001700664 355948001 /nfs/dbraw/zinc/94/80/01/355948001.db2.gz FLGBRIPOLYHORC-ISVAXAHUSA-N 0 0 262.265 1.237 40 10 CDCBRN CC(=O)c1ccc(N=Nc2c(N)nc(N)nc2N)cc1 ZINC000100222101 358822591 /nfs/dbraw/zinc/82/25/91/358822591.db2.gz ZTNPABNQGFLCGN-HNENSFHCSA-N 0 0 271.284 1.841 40 10 CDCBRN COc1cccc(C=C2SC(NCCCO)=NC2=O)c1 ZINC000256055571 190005341 /nfs/dbraw/zinc/00/53/41/190005341.db2.gz LROGWKYWJVDDEQ-XFXZXTDPSA-N 0 0 292.360 1.638 40 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40 10 CDCBRN CN1C(=O)/C(=C/c2ccccc2F)C(=O)NC1=S ZINC000408912491 363669635 /nfs/dbraw/zinc/66/96/35/363669635.db2.gz HELYMQOEEXZPBC-SOFGYWHQSA-N 0 0 264.281 1.082 40 10 CDCBRN Nc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000005027327 283659619 /nfs/dbraw/zinc/65/96/19/283659619.db2.gz WTCXIALFOUPXPZ-UHFFFAOYSA-N 0 0 268.228 1.952 40 10 CDCBRN CCCC=C(C=C1C(=O)NC(=S)NC1=O)CC ZINC000003131529 363388430 /nfs/dbraw/zinc/38/84/30/363388430.db2.gz YSRDTPRSIYSWDN-SOFGYWHQSA-N 0 0 252.339 1.580 40 10 CDCBRN Cc1ccc(N=Nc2c(C)[nH]c(=S)n(N)c2=O)cc1 ZINC000068602356 357651309 /nfs/dbraw/zinc/65/13/09/357651309.db2.gz GQGXDGHKEBVZSW-OGNJIVFWSA-N 0 0 275.337 1.909 40 10 CDCBRN [N-]=[N+]=NCN1c2nonc2N(CN=[N+]=[N-])c2nonc21 ZINC000334157181 206119987 /nfs/dbraw/zinc/11/99/87/206119987.db2.gz JLARLUKIXUTUNW-UHFFFAOYSA-N 0 0 276.180 1.578 40 10 CDCBRN O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCC(O)CC2)c1 ZINC000078515624 177348893 /nfs/dbraw/zinc/34/88/93/177348893.db2.gz HGVKPZVLRVAQEZ-UHFFFAOYSA-N 0 0 252.270 1.257 40 10 CDCBRN CC(=O)O[C@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]12 ZINC000004529371 277093958 /nfs/dbraw/zinc/09/39/58/277093958.db2.gz BPPAROUEECPSAP-JKOKRWQUSA-N 0 0 286.283 1.895 40 10 CDCBRN C/N=c1\sc2c(n1C)C(=O)c1ccccc1C2=O ZINC000017223211 356457038 /nfs/dbraw/zinc/45/70/38/356457038.db2.gz GWLABUXKVMQBNY-YPKPFQOOSA-N 0 0 258.302 1.393 40 10 CDCBRN CCCN(CCC)N=Nc1c(C)n[nH]c1C(N)=O ZINC000018083831 356467416 /nfs/dbraw/zinc/46/74/16/356467416.db2.gz BQMYVRGUXUAANV-FOCLMDBBSA-N 0 0 252.322 1.938 40 10 CDCBRN CC(=O)C(=O)c1ccccc1C1=NCCN1C(C)=O ZINC000019690672 356496034 /nfs/dbraw/zinc/49/60/34/356496034.db2.gz DJRUCAISPJSXSZ-UHFFFAOYSA-N 0 0 258.277 1.067 40 10 CDCBRN CCCNC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000049268221 357212763 /nfs/dbraw/zinc/21/27/63/357212763.db2.gz NFCIRJNNKOUHBK-UHFFFAOYSA-N 0 0 277.368 1.732 40 10 CDCBRN CCn1c(=O)c(/C=C2/C(=O)NN=C2C)c(O)c2ccccc21 ZINC000100192791 358822823 /nfs/dbraw/zinc/82/28/23/358822823.db2.gz MMVSIKPRKZUCKO-DHZHZOJOSA-N 0 0 297.314 1.616 40 10 CDCBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[N+]#N ZINC000102285196 364108024 /nfs/dbraw/zinc/10/80/24/364108024.db2.gz RCMYIGTVOBGQJW-LBPRGKRZSA-N 0 0 289.335 1.992 40 10 CDCBRN O=C1N=C(NCCO)SC1=Cc1ccc(F)cc1 ZINC000256055460 190005605 /nfs/dbraw/zinc/00/56/05/190005605.db2.gz HTZPLKODKOIZJB-YFHOEESVSA-N 0 0 266.297 1.378 40 10 CDCBRN O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] ZINC000004692633 356040466 /nfs/dbraw/zinc/04/04/66/356040466.db2.gz AGAMARGWWIEVTE-UHFFFAOYSA-N 0 0 257.205 1.168 40 10 CDCBRN CCOC(=O)c1cnc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004880084 170035243 /nfs/dbraw/zinc/03/52/43/170035243.db2.gz VKUQGWQKHHCKDV-UHFFFAOYSA-N 0 0 297.266 1.327 40 10 CDCBRN Nc1c2c(c(N)c3c1C(=O)c1ccccc1C3=O)OCO2 ZINC000005544933 279695503 /nfs/dbraw/zinc/69/55/03/279695503.db2.gz IINFYTWJRQXMRX-UHFFFAOYSA-N 0 0 282.255 1.355 40 10 CDCBRN CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1 ZINC000001559167 355938972 /nfs/dbraw/zinc/93/89/72/355938972.db2.gz GAOSWJQZHNAOFS-YRNVUSSQSA-N 0 0 299.330 1.613 40 10 CDCBRN Nc1cccc2c1C(=O)c1cccc([N+](=O)[O-])c1C2=O ZINC000004522774 274965182 /nfs/dbraw/zinc/96/51/82/274965182.db2.gz PHZPGLMKVOOUGI-UHFFFAOYSA-N 0 0 268.228 1.952 40 10 CDCBRN COc1ccc(N2CCOCC2)c(NC(C)=O)c1 ZINC000007496640 356099511 /nfs/dbraw/zinc/09/95/11/356099511.db2.gz PCAFXYOMYCQJGI-UHFFFAOYSA-N 0 0 250.298 1.490 40 10 CDCBRN Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000008681596 356145913 /nfs/dbraw/zinc/14/59/13/356145913.db2.gz VFZYLYJWCROVLO-UKRRQHHQSA-N 0 0 274.272 1.841 40 10 endogenous,in-man CDCBRN CC(=O)c1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1 ZINC000104090953 358945618 /nfs/dbraw/zinc/94/56/18/358945618.db2.gz QJHIGKISJIGKMP-ZCXUNETKSA-N 0 0 272.268 1.965 40 10 CDCBRN CC1=CC2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C(=N)N2O1 ZINC000041078286 379324482 /nfs/dbraw/zinc/32/44/82/379324482.db2.gz GVBXPISQQNMEDI-JPWQVFTHSA-N 0 0 288.219 1.638 40 10 CDCBRN COc1ccc(C(=O)[C@@H](C)N=[N+]=[N-])cc1S(N)(=O)=O ZINC000072399394 176396924 /nfs/dbraw/zinc/39/69/24/176396924.db2.gz ICHKWKOXWTUWKF-ZCFIWIBFSA-N 0 0 284.297 1.224 40 10 in-vitro CDCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1 ZINC000000071387 277023799 /nfs/dbraw/zinc/02/37/99/277023799.db2.gz QIQKNAUZGZZOBO-POHAHGRESA-N 0 0 291.288 1.701 40 10 CDCBRN CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCOCC1 ZINC000016160631 397767783 /nfs/dbraw/zinc/76/77/83/397767783.db2.gz ZITDFRFPRRUJBQ-KAMYIIQDSA-N 0 0 271.320 1.625 40 10 CDCBRN CSc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000006485405 170205654 /nfs/dbraw/zinc/20/56/54/170205654.db2.gz ANSLZSKXINKKHY-UHFFFAOYSA-N 0 0 278.358 1.323 40 10 CDCBRN N#[N+]C=C([O-])[C@H]1O[C@@H]1c1ccc(Br)cc1 ZINC000005568107 534974876 /nfs/dbraw/zinc/97/48/76/534974876.db2.gz BOTDIISRJCXVTK-NXEZZACHSA-N 0 0 267.082 1.759 40 10 CDCBRN CCn1cccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000409398842 364081212 /nfs/dbraw/zinc/08/12/12/364081212.db2.gz DMHRBBIHAFFBDS-KAMYIIQDSA-N 0 0 281.315 1.969 40 10 CDCBRN O=C([O-])[C@H]1C[NH2+][C@@H](c2cc(Cl)ccc2O)S1 ZINC000008306441 170329809 /nfs/dbraw/zinc/32/98/09/170329809.db2.gz HPKDTYMOOPBZLD-RKDXNWHRSA-N 0 0 259.714 1.834 40 10 CDCBRN COc1cc(Br)cc([C@H]([NH3+])C(=O)[O-])c1O ZINC000072196915 176338932 /nfs/dbraw/zinc/33/89/32/176338932.db2.gz CXNUVDNXWKVHHL-ZETCQYMHSA-N 0 0 276.086 1.248 40 10 CDCBRN C[C@H]([C@H](O)c1cc(=O)n(C)c2ccccc12)[N+](=O)[O-] ZINC000001700663 355948004 /nfs/dbraw/zinc/94/80/04/355948004.db2.gz FLGBRIPOLYHORC-OQPBUACISA-N 0 0 262.265 1.237 40 10 CDCBRN Cc1cc(NC(=O)CCN2C(=O)[C@H](C)SC2=S)no1 ZINC000016789961 366921657 /nfs/dbraw/zinc/92/16/57/366921657.db2.gz LLDIBZPAVRRDEH-ZETCQYMHSA-N 0 0 299.377 1.560 40 10 CDCBRN Cc1ccc(N=Nc2c(C)[nH]c(=S)n(N)c2=O)cc1 ZINC000100643922 185721346 /nfs/dbraw/zinc/72/13/46/185721346.db2.gz GQGXDGHKEBVZSW-ZAUPALIDSA-N 0 0 275.337 1.909 40 10 CDCBRN Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000004522753 356035088 /nfs/dbraw/zinc/03/50/88/356035088.db2.gz YLFWHISGXDKCIT-UHFFFAOYSA-N 0 0 255.229 1.455 40 10 CDCBRN CCOC(=O)C(=N)N/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000018256173 356470612 /nfs/dbraw/zinc/47/06/12/356470612.db2.gz SZRJBLOSANOJGU-UHFFFAOYSA-N 0 0 265.229 1.723 40 10 CDCBRN O=c1cc(CN2CCOCC2)c2cc(O)c(O)cc2o1 ZINC000033849477 356807710 /nfs/dbraw/zinc/80/77/10/356807710.db2.gz FZRNEERXGKQYPH-UHFFFAOYSA-N 0 0 277.276 1.036 40 10 in-man CDCBRN CCOC(=O)NC(=S)C1=C(N2CCOCC2)CCC1 ZINC000104186677 358949911 /nfs/dbraw/zinc/94/99/11/358949911.db2.gz DQTLDNFSGVCWAR-UHFFFAOYSA-N 0 0 284.381 1.830 40 10 CDCBRN CC(=O)NC1=NC(=O)C(=CNc2ccccc2O)S1 ZINC000618254575 364035684 /nfs/dbraw/zinc/03/56/84/364035684.db2.gz FFJDUABGGLFUJH-POHAHGRESA-N 0 0 277.305 1.411 40 10 CDCBRN Cc1cc(N2CCOCC2)nc(Nc2ccc(N)cc2)n1 ZINC000217504800 375660644 /nfs/dbraw/zinc/66/06/44/375660644.db2.gz WDHBDXDHLOZPEP-UHFFFAOYSA-N 0 0 285.351 1.947 40 10 CDCBRN O=C(Cc1ccc(O)c(O)c1)c1ccc(O)cc1O ZINC000022057740 171351032 /nfs/dbraw/zinc/35/10/32/171351032.db2.gz HYSCQSOORVAXEH-UHFFFAOYSA-N 0 0 260.245 1.934 40 10 in-vitro CDCBRN CC(=O)c1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1 ZINC000018066709 356466208 /nfs/dbraw/zinc/46/62/08/356466208.db2.gz QJHIGKISJIGKMP-ISLYRVAYSA-N 0 0 272.268 1.965 40 10 CDCBRN COC(=O)C1=C(C(=O)OC)Sc2ccccc2N1 ZINC000016189664 363734277 /nfs/dbraw/zinc/73/42/77/363734277.db2.gz OGALIJUHGZEYKS-UHFFFAOYSA-N 0 0 265.290 1.762 40 10 CDCBRN CCn1cccc1/C=C1\C(=O)NC(=S)N(CC)C1=O ZINC000409392260 364076102 /nfs/dbraw/zinc/07/61/02/364076102.db2.gz OLVRSTFFEYIQJO-CSKARUKUSA-N 0 0 277.349 1.155 40 10 CDCBRN COCCOCC(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000079049559 374763095 /nfs/dbraw/zinc/76/30/95/374763095.db2.gz BLALAAPHQIKMOG-UHFFFAOYSA-N 0 0 280.368 1.340 40 10 CDCBRN CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCC1)C(=O)C2=O ZINC000085398712 390641279 /nfs/dbraw/zinc/64/12/79/390641279.db2.gz YVIGUFXTBYOYEI-CABCVRRESA-N 0 0 263.337 1.573 40 10 CDCBRN CC1CCN(S(=O)(=O)Cc2ccc(N)cc2)CC1 ZINC000021053446 393154443 /nfs/dbraw/zinc/15/44/43/393154443.db2.gz MCJHOHORECSJPR-UHFFFAOYSA-N 0 0 268.382 1.831 40 10 CDCBRN 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COC(=O)[C@H](N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388341 358828443 /nfs/dbraw/zinc/82/84/43/358828443.db2.gz IANMINCXZCXHQZ-JBEXSADBSA-N 0 0 265.225 1.809 40 10 CDCBRN O=C1N=C(NCCO)SC1=Cc1c[nH]c2ccccc12 ZINC000256055564 190005601 /nfs/dbraw/zinc/00/56/01/190005601.db2.gz LJGABUWPXZOJFB-GHXNOFRVSA-N 0 0 287.344 1.720 40 10 CDCBRN O=C1c2ccc(O)c(O)c2C(=O)c2cccc(O)c21 ZINC000005699362 285015985 /nfs/dbraw/zinc/01/59/85/285015985.db2.gz FMRLRBCECZNJNN-UHFFFAOYSA-N 0 0 256.213 1.579 40 10 CDCBRN CN1C(=O)C(=Cc2cccc(F)c2)C(=O)N(C)C1=S ZINC000059139330 262386965 /nfs/dbraw/zinc/38/69/65/262386965.db2.gz JCSCKTIFQBHGAE-UHFFFAOYSA-N 0 0 278.308 1.424 40 10 CDCBRN CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]12 ZINC000104589191 277093455 /nfs/dbraw/zinc/09/34/55/277093455.db2.gz BPPAROUEECPSAP-ZKYQVNSYSA-N 0 0 286.283 1.895 40 10 CDCBRN CC1(C)OC(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 ZINC000003190205 355996000 /nfs/dbraw/zinc/99/60/00/355996000.db2.gz QNQMAOGVJKYURH-UHFFFAOYSA-N 0 0 277.232 1.814 40 10 CDCBRN COc1cccc([C@H]2NC(=O)c3c(N)n[nH]c3S2)c1O ZINC000017122470 356454936 /nfs/dbraw/zinc/45/49/36/356454936.db2.gz HBUHTGNCFMPHRJ-NSHDSACASA-N 0 0 292.320 1.240 40 10 CDCBRN COC(=O)c1cnc(COc2ccc(N)cc2)nc1C ZINC000226104194 359647745 /nfs/dbraw/zinc/64/77/45/359647745.db2.gz KGDPXNHPKDPOFE-UHFFFAOYSA-N 0 0 273.292 1.733 40 10 CDCBRN CN1C(=O)C(=CNCc2ccco2)SC1=S ZINC000618255191 364034236 /nfs/dbraw/zinc/03/42/36/364034236.db2.gz QXGNMQBAXSMIMA-VURMDHGXSA-N 0 0 254.336 1.701 40 10 CDCBRN Cn1c(N)c(/N=N/c2ccccc2Cl)c(=O)n(C)c1=O ZINC000104357086 282575524 /nfs/dbraw/zinc/57/55/24/282575524.db2.gz WBDCCKNEZYGIHP-FOCLMDBBSA-N 0 0 293.714 1.735 40 10 CDCBRN C[C@H](O)C1=C(OCc2ccccc2)C=S(C)(=O)N=C1 ZINC000218810312 377093546 /nfs/dbraw/zinc/09/35/46/377093546.db2.gz ASIITVUGPMALLY-JEOXALJRSA-N 0 0 279.361 1.554 40 10 CDCBRN O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O ZINC000001689529 285015894 /nfs/dbraw/zinc/01/58/94/285015894.db2.gz FNUPUYFWZXZMIE-HUUCEWRRSA-N 0 0 288.255 1.481 40 10 in-vitro CDCBRN CCCCn1nnc(/N=N/c2nnn(CCCC)n2)n1 ZINC000004714382 170004263 /nfs/dbraw/zinc/00/42/63/170004263.db2.gz SQECHPNSNAXRDW-VAWYXSNFSA-N 0 0 278.324 1.675 40 10 CDCBRN COc1ccc(/C=C2\SC(=S)N(C)C2=O)c(O)c1O ZINC000036613156 356407943 /nfs/dbraw/zinc/40/79/43/356407943.db2.gz NSZIUZJJPRYSTD-YVMONPNESA-N 0 0 297.357 1.937 40 10 CDCBRN COC(=O)c1n[nH]c(C(C)C)c1N=NN1CCOCC1 ZINC000016932260 356449278 /nfs/dbraw/zinc/44/92/78/356449278.db2.gz OIVDCOQOHZDYRJ-NXVVXOECSA-N 0 0 281.316 1.651 40 10 CDCBRN COc1ccccc1NN=C1C(=O)N=C(N)N=C1N ZINC000104125382 358946585 /nfs/dbraw/zinc/94/65/85/358946585.db2.gz VYXFYDDSTDLTRI-MSUUIHNZSA-N 0 0 260.257 1.771 40 10 CDCBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1O ZINC000408760270 361571190 /nfs/dbraw/zinc/57/11/90/361571190.db2.gz VRXMFBPVDMABIH-WDZFZDKYSA-N 0 0 292.316 1.507 40 10 CDCBRN CCN(CC)c1ccc(/C=C2/NC(=S)NC2=O)c(O)c1 ZINC000408723989 260029300 /nfs/dbraw/zinc/02/93/00/260029300.db2.gz BTEJLYNHHORELQ-YRNVUSSQSA-N 0 0 291.376 1.584 40 10 CDCBRN COC(=O)C(=O)C(O)=C1CCC[C@@H](c2ccccc2)C1=O ZINC000001632492 355943149 /nfs/dbraw/zinc/94/31/49/355943149.db2.gz CFHKLVPAYSBTRF-NWDGAFQWSA-N 0 0 288.299 1.451 40 10 CDCBRN COC(=O)C[C@@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000219781069 356444337 /nfs/dbraw/zinc/44/43/37/356444337.db2.gz GBWUUMQJPNTXNK-JTQLQIEISA-N 0 0 295.385 1.979 40 10 CDCBRN CCCN(Cc1ccccc1O)C(=O)c1nccnc1N ZINC000078728294 177377726 /nfs/dbraw/zinc/37/77/26/177377726.db2.gz CWISDFJPFHTKNB-UHFFFAOYSA-N 0 0 286.335 1.817 40 10 CDCBRN O=C1NC(=S)NC(=O)C1=CNc1ccc2ccccc2c1 ZINC000016545849 275022379 /nfs/dbraw/zinc/02/23/79/275022379.db2.gz AMQWTJALVTUNDY-UHFFFAOYSA-N 0 0 297.339 1.667 40 10 CDCBRN CC(C)NC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C ZINC000002703429 390143802 /nfs/dbraw/zinc/14/38/02/390143802.db2.gz MCGDJKZINWNAEE-KGLIPLIRSA-N 0 0 251.326 1.476 40 10 CDCBRN O=C1c2cc3c(cc2C(=O)c2cc(O)c(O)cc21)OCO3 ZINC000005760737 280330855 /nfs/dbraw/zinc/33/08/55/280330855.db2.gz QJCWJXFQHFGCNW-UHFFFAOYSA-N 0 0 284.223 1.602 40 10 CDCBRN CCCCN1C(=O)C(=CNC2CC2)C(=O)NC1=S ZINC000102532794 1174667435 /nfs/dbraw/zinc/66/74/35/1174667435.db2.gz OAOBZARGPJWFMM-CLFYSBASSA-N 0 0 267.354 1.077 40 10 CDCBRN CN(C)c1ccc(C=C2SC(NCCO)=NC2=O)cc1 ZINC000256055570 190005718 /nfs/dbraw/zinc/00/57/18/190005718.db2.gz LRAQCBKDJVSOJA-XFXZXTDPSA-N 0 0 291.376 1.305 40 10 CDCBRN Cc1nc(C=S(C)(C)=O)cc(-c2ccco2)n1 ZINC000218795105 375899457 /nfs/dbraw/zinc/89/94/57/375899457.db2.gz KFJKTTQFXONITC-UHFFFAOYSA-N 0 0 250.323 1.739 40 10 CDCBRN CN1C(=O)/C(=C/c2cccc(F)c2)C(=O)NC1=S ZINC000006578465 277005619 /nfs/dbraw/zinc/00/56/19/277005619.db2.gz LBIPLVIKBZYCOS-RMKNXTFCSA-N 0 0 264.281 1.082 40 10 CDCBRN O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 ZINC000575623588 372075340 /nfs/dbraw/zinc/07/53/40/372075340.db2.gz SIBDYBZDJHOTIP-HNNXBMFYSA-N 0 0 286.239 1.689 40 10 in-vitro CDCBRN Cc1ccc(N=Nc2c(C)[nH]c(=S)n(N)c2=O)cc1 ZINC000100643923 185721516 /nfs/dbraw/zinc/72/15/16/185721516.db2.gz GQGXDGHKEBVZSW-GLTXTHCDSA-N 0 0 275.337 1.909 40 10 CDCBRN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nn1 ZINC000001710313 355949167 /nfs/dbraw/zinc/94/91/67/355949167.db2.gz FKAKUKHBRMRZNA-POHAHGRESA-N 0 0 288.357 1.756 40 10 CDCBRN O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000252548592 377689459 /nfs/dbraw/zinc/68/94/59/377689459.db2.gz QESJIJTXIRIBKU-ARJAWSKDSA-N 0 0 252.245 1.910 40 10 CDCBRN COc1ccc(N2C(=O)CSC2=S)c([N+](=O)[O-])c1 ZINC000004188254 356021283 /nfs/dbraw/zinc/02/12/83/356021283.db2.gz XKRYCBIRRSZFRZ-UHFFFAOYSA-N 0 0 284.318 1.968 40 10 CDCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(OC)c1O ZINC000000120597 169543105 /nfs/dbraw/zinc/54/31/05/169543105.db2.gz NKEMPYXXUKDHGM-YFHOEESVSA-N 0 0 289.287 1.361 40 10 CDCBRN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=S)N(C)C1=O ZINC000408911525 278576181 /nfs/dbraw/zinc/57/61/81/278576181.db2.gz NSZCBBSTUVFCNX-YRNVUSSQSA-N 0 0 299.355 1.733 40 10 CDCBRN CCN(CC)c1ccc([C@H]([NH3+])CC(=O)[O-])c(O)c1 ZINC000002586217 367326257 /nfs/dbraw/zinc/32/62/57/367326257.db2.gz WQSFBYGIJNWAJA-LLVKDONJSA-N 0 0 252.314 1.713 40 10 CDCBRN N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1 ZINC000005027418 170057666 /nfs/dbraw/zinc/05/76/66/170057666.db2.gz XFQADOCRAMSUKM-XFXZXTDPSA-N 0 0 289.360 1.662 40 10 CDCBRN NN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000005552569 295279749 /nfs/dbraw/zinc/27/97/49/295279749.db2.gz QZADLDMLKWWUNR-YVMONPNESA-N 0 0 254.311 1.901 40 10 CDCBRN Oc1ccc(OCCOc2ccc(O)c(O)c2)cc1O ZINC000038601566 348758631 /nfs/dbraw/zinc/75/86/31/348758631.db2.gz VCJGUFLLQPWAES-UHFFFAOYSA-N 0 0 278.260 1.967 40 10 CDCBRN Cc1noc(-c2cn(Cc3ccc(N)cc3)cn2)n1 ZINC000072221252 176342752 /nfs/dbraw/zinc/34/27/52/176342752.db2.gz RLUISJUUIDLTBT-UHFFFAOYSA-N 0 0 255.281 1.872 40 10 CDCBRN Nc1ccc(OC[C@H](O)N2C(=O)c3ccccc3C2=O)cc1 ZINC000003593063 356007227 /nfs/dbraw/zinc/00/72/27/356007227.db2.gz ZHDQKMVRHHWVAC-AWEZNQCLSA-N 0 0 298.298 1.262 40 10 CDCBRN COc1cc(N2N=C(C)C(=CN)C2=O)ccc1Cl ZINC000408527254 355952239 /nfs/dbraw/zinc/95/22/39/355952239.db2.gz DBNBRCJYQAFKBQ-TWGQIWQCSA-N 0 0 265.700 1.914 40 10 CDCBRN CCOC(=O)Cc1nnc2cc(Cl)c(N)cc2n1 ZINC000016682899 356444584 /nfs/dbraw/zinc/44/45/84/356444584.db2.gz QYIOICNHWVZVTL-UHFFFAOYSA-N 0 0 266.688 1.366 40 10 CDCBRN Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000003978494 374286754 /nfs/dbraw/zinc/28/67/54/374286754.db2.gz VFZYLYJWCROVLO-DZGCQCFKSA-N 0 0 274.272 1.841 40 10 endogenous,in-man CDCBRN CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000003076764 375532465 /nfs/dbraw/zinc/53/24/65/375532465.db2.gz RRMCZISFYUGUER-UHFFFAOYSA-N 0 0 298.773 1.083 40 10 CDCBRN Cc1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O ZINC000004995654 280635453 /nfs/dbraw/zinc/63/54/53/280635453.db2.gz NFQXCHAJWVRYND-UHFFFAOYSA-N 0 0 286.239 1.593 40 10 CDCBRN N#[N+]C=C([O-])[C@@H]1O[C@@H]1c1ccc(Br)cc1 ZINC000005568104 534974525 /nfs/dbraw/zinc/97/45/25/534974525.db2.gz BOTDIISRJCXVTK-ZJUUUORDSA-N 0 0 267.082 1.759 40 10 CDCBRN CCOC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000014195334 535680173 /nfs/dbraw/zinc/68/01/73/535680173.db2.gz NCNVWQNTTFZPDE-UHFFFAOYSA-N 0 0 278.352 1.380 40 10 CDCBRN O=C1NC(=S)NC(=O)C1=CCCc1ccccc1 ZINC000001574999 355939926 /nfs/dbraw/zinc/93/99/26/355939926.db2.gz DJKLLQKMUMXYEC-UHFFFAOYSA-N 0 0 260.318 1.077 40 10 CDCBRN COC(=O)C(=O)C(O)=C1CCC[C@H](c2ccccc2)C1=O ZINC000001632494 355943435 /nfs/dbraw/zinc/94/34/35/355943435.db2.gz CFHKLVPAYSBTRF-VXGBXAGGSA-N 0 0 288.299 1.451 40 10 CDCBRN Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1 ZINC000217506068 358752753 /nfs/dbraw/zinc/75/27/53/358752753.db2.gz LPUVRTOMUAJWFD-UHFFFAOYSA-N 0 0 252.281 1.988 40 10 CDCBRN CO[C@@]12ON[C@@H](c3ccccc3O)[C@@H]1N1CCC2CC1 ZINC000041999304 358902298 /nfs/dbraw/zinc/90/22/98/358902298.db2.gz NQZFTYQRBZFXFE-KKUMJFAQSA-N 0 0 276.336 1.405 40 10 CDCBRN O=C1c2ccc(O)c(O)c2C(=O)c2ccc([O-])cc21 ZINC000005699358 374371633 /nfs/dbraw/zinc/37/16/33/374371633.db2.gz QWPVOAUJFKGLQA-UHFFFAOYSA-N 0 0 256.213 1.579 40 10 in-vitro CDCBRN Nc1ccc2c(c1)C1(CCOCC1)C(=O)N2c1cncnc1 ZINC000306143001 279700036 /nfs/dbraw/zinc/70/00/36/279700036.db2.gz XQIFOZIXKWXIFT-UHFFFAOYSA-N 0 0 296.330 1.785 40 10 CDCBRN NC1=NS(=O)(=O)N=C(N)C1=NNc1ccccc1 ZINC000104200721 295210105 /nfs/dbraw/zinc/21/01/05/295210105.db2.gz QLIHJOOJCOZOHX-SEYXRHQNSA-N 0 0 266.286 1.125 40 10 CDCBRN CN(C)c1nc(Oc2ccc(N)cc2)nc(N(C)C)n1 ZINC000000347844 359560048 /nfs/dbraw/zinc/56/00/48/359560048.db2.gz KWRSFQHXZOYBMD-UHFFFAOYSA-N 0 0 274.328 1.378 40 10 CDCBRN CCCC[C@@H](C=C1C(=O)NC(=S)NC1=O)CC ZINC000005554220 390163591 /nfs/dbraw/zinc/16/35/91/390163591.db2.gz FKKMTTNIZWSYOP-QMMMGPOBSA-N 0 0 254.355 1.660 40 10 CDCBRN COC(=O)c1ccccc1C=C1SC(=S)NC1=O ZINC000006385217 170196630 /nfs/dbraw/zinc/19/66/30/170196630.db2.gz VWQONBCXRRGQTF-RMKNXTFCSA-N 0 0 279.342 1.962 40 10 CDCBRN Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O ZINC000006092138 170174890 /nfs/dbraw/zinc/17/48/90/170174890.db2.gz OFZBQQUVMQGHDJ-QLFBSQMISA-N 0 0 290.271 1.331 40 10 CDCBRN COc1cc(Br)cc([C@H]([NH3+])CC(=O)[O-])c1O ZINC000044215142 175154139 /nfs/dbraw/zinc/15/41/39/175154139.db2.gz ZRAVRIJCBVJNLJ-SSDOTTSWSA-N 0 0 290.113 1.638 40 10 CDCBRN COc1cc(Br)cc([C@@H]([NH3+])CC(=O)[O-])c1O ZINC000044215145 175154447 /nfs/dbraw/zinc/15/44/47/175154447.db2.gz ZRAVRIJCBVJNLJ-ZETCQYMHSA-N 0 0 290.113 1.638 40 10 CDCBRN CN1C(=O)C(=Cc2ccc(Cl)cc2)C(=O)N(C)C1=S ZINC000001096921 276872196 /nfs/dbraw/zinc/87/21/96/276872196.db2.gz IWVLFYBWKBMFCL-UHFFFAOYSA-N 0 0 294.763 1.939 40 10 CDCBRN N#[N+]C=C([O-])[C@@H]1O[C@H]1c1ccc(Br)cc1 ZINC000005568105 534973844 /nfs/dbraw/zinc/97/38/44/534973844.db2.gz BOTDIISRJCXVTK-UWVGGRQHSA-N 0 0 267.082 1.759 40 10 CDCBRN O=C1CS[C@H](c2cccc(O)c2O)N1c1nncs1 ZINC000001608263 355942160 /nfs/dbraw/zinc/94/21/60/355942160.db2.gz PIDUZBTUHORTIB-SNVBAGLBSA-N 0 0 295.345 1.728 40 10 CDCBRN CN(C)N=Nc1nc(Cc2ccccc2)[nH]c1C(N)=O ZINC000018116157 356467816 /nfs/dbraw/zinc/46/78/16/356467816.db2.gz FOLNXRSAVCVRCJ-ISLYRVAYSA-N 0 0 272.312 1.660 40 10 CDCBRN CC(=Cc1ccco1)C=C1C(=O)NC(=S)N(C)C1=O ZINC000408913625 363678561 /nfs/dbraw/zinc/67/85/61/363678561.db2.gz MMZKGVBGMGKEGI-NBANWCDVSA-N 0 0 276.317 1.482 40 10 CDCBRN CN(N=Nc1nc[nH]c1C(N)=O)C1CCCCC1 ZINC000103054452 390471100 /nfs/dbraw/zinc/47/11/00/390471100.db2.gz RHFNBVHPCYWCNV-NXVVXOECSA-N 0 0 250.306 1.772 40 10 CDCBRN CC1(C)O[C@@H]2O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2O1 ZINC000005915158 391066248 /nfs/dbraw/zinc/06/62/48/391066248.db2.gz XAHDPGKUFJTQSN-BJNUKLAGSA-N 0 0 270.249 1.213 40 10 CDCBRN O=c1cc2c(n[nH]1)CCN(c1ccc3c(c1)OCCO3)C2 ZINC000072397737 296532149 /nfs/dbraw/zinc/53/21/49/296532149.db2.gz RMVVACLMLRAVMC-UHFFFAOYSA-N 0 0 285.303 1.104 40 10 CDCBRN COc1ccc(Br)c([C@@H]([NH3+])CC(=O)[O-])c1O ZINC000044216425 175154106 /nfs/dbraw/zinc/15/41/06/175154106.db2.gz UNACIUNEUZWKAD-LURJTMIESA-N 0 0 290.113 1.638 40 10 CDCBRN O=C1NC(=S)SC1=CNc1ccccc1O ZINC000618255172 364034204 /nfs/dbraw/zinc/03/42/04/364034204.db2.gz QMFZRJCQGUNICF-YVMONPNESA-N 0 0 252.320 1.793 40 10 CDCBRN CCOC(=O)c1sc2[nH]c(=O)cc(C)c2c1N ZINC000005398978 170094808 /nfs/dbraw/zinc/09/48/08/170094808.db2.gz 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