smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2ncnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2[nH]1 ZINC000072240938 202357462 /nfs/dbraw/zinc/35/74/62/202357462.db2.gz ZCAPNRVPNTXEMN-UHFFFAOYSA-N 0 0 331.383 2.831 40 10 EFCBRN Cc1cc(C)c2c(N)c(C(=O)O[C@H](C)C(=O)NC(C)C)sc2n1 ZINC000022989290 212340602 /nfs/dbraw/zinc/34/06/02/212340602.db2.gz OHEQDJAHKIQMLQ-SNVBAGLBSA-N 0 0 335.429 2.565 40 10 EFCBRN C[C@H](NC(=S)Nc1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000225839870 242058876 /nfs/dbraw/zinc/05/88/76/242058876.db2.gz DEKGQIGRGRXHJO-AWEZNQCLSA-N 0 0 342.468 2.966 40 10 EFCBRN C[C@@H](NC(=S)Nc1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000225839855 242059322 /nfs/dbraw/zinc/05/93/22/242059322.db2.gz DEKGQIGRGRXHJO-CQSZACIVSA-N 0 0 342.468 2.966 40 10 EFCBRN COC(=O)C[C@H]1SC(=S)N(Cc2ccc(Cl)cc2)C1=O ZINC000001591148 201513029 /nfs/dbraw/zinc/51/30/29/201513029.db2.gz BGGPDXXPVGKWEU-SNVBAGLBSA-N 0 0 329.830 2.632 40 10 EFCBRN CCCN1C(=O)N/C(=C/c2ccc(N(CC)CC)cc2OC)C1=O ZINC000409239136 242566391 /nfs/dbraw/zinc/56/63/91/242566391.db2.gz GPEYZRHGHWFSCN-RVDMUPIBSA-N 0 0 331.416 2.844 40 10 EFCBRN O=C(NCc1ccc(N2CCCC2)cc1)[C@@H]1COc2ccccc2O1 ZINC000010113582 211148512 /nfs/dbraw/zinc/14/85/12/211148512.db2.gz YYCBANLGFUTDLF-IBGZPJMESA-N 0 0 338.407 2.743 40 10 EFCBRN Cc1ccc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000041084963 292040228 /nfs/dbraw/zinc/04/02/28/292040228.db2.gz RPSIBFAQKBNOJV-OVPUCLHSSA-N 0 0 339.424 2.667 40 10 EFCBRN CCc1ccc2c(c1)[C@@]1(NN=C(c3ccccc3O)S1)C(=O)N2 ZINC000000094322 273771309 /nfs/dbraw/zinc/77/13/09/273771309.db2.gz POYWGBBBCJXTPN-KRWDZBQOSA-N 0 0 325.393 2.758 40 10 EFCBRN CN1C(=O)/C(=C/c2cc3cccc4c3n(c2=O)CCC4)SC1=S ZINC000036625742 277005360 /nfs/dbraw/zinc/00/53/60/277005360.db2.gz OAGCFFFMPAJPEB-LCYFTJDESA-N 0 0 342.445 2.779 40 10 EFCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000059959479 277310576 /nfs/dbraw/zinc/31/05/76/277310576.db2.gz WTUVCKQTUXCWLK-WJDWOHSUSA-N 0 0 328.412 2.834 40 10 EFCBRN O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])-c2cccc3cccc-1c23 ZINC000004758322 280370374 /nfs/dbraw/zinc/37/03/74/280370374.db2.gz IOUOHKMQLBKRIY-UHFFFAOYSA-N 0 0 331.287 2.815 40 10 EFCBRN O=C(CCc1nccs1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000096410494 473389424 /nfs/dbraw/zinc/38/94/24/473389424.db2.gz FDDMFZLHTJVLTG-OAHLLOKOSA-N 0 0 346.452 2.989 40 10 EFCBRN Cc1ccc(Cl)cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1 ZINC000000344186 471349274 /nfs/dbraw/zinc/34/92/74/471349274.db2.gz LFXSNSDPNQKLCV-UHFFFAOYSA-N 0 0 346.795 2.823 40 10 EFCBRN CC(=O)c1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1 ZINC000001816061 471399323 /nfs/dbraw/zinc/39/93/23/471399323.db2.gz LDRQHUHRFVKVIS-MOPGFXCFSA-N 0 0 327.380 2.792 40 10 EFCBRN O=C(NN1C(=O)/C(=C/c2ccco2)SC1=S)c1ccc(O)cc1 ZINC000005214161 471493033 /nfs/dbraw/zinc/49/30/33/471493033.db2.gz ZCKKDIBIXXYBEJ-WQLSENKSSA-N 0 0 346.389 2.531 40 10 EFCBRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1c(O)ccc2ccccc21 ZINC000005315382 471498396 /nfs/dbraw/zinc/49/83/96/471498396.db2.gz LVSAVIMUURBMMO-INIZCTEOSA-N 0 0 342.420 2.901 40 10 EFCBRN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCCC1 ZINC000005370664 471502161 /nfs/dbraw/zinc/50/21/61/471502161.db2.gz ACXQUZWIJNUVJJ-RAXLEYEMSA-N 0 0 332.450 2.510 40 10 EFCBRN COC(=O)C[C@@H]1SC(=S)N(Cc2ccc(Cl)cc2)C1=O ZINC000005663303 471514858 /nfs/dbraw/zinc/51/48/58/471514858.db2.gz BGGPDXXPVGKWEU-JTQLQIEISA-N 0 0 329.830 2.632 40 10 EFCBRN COc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc(OC)c1O ZINC000008117789 471663355 /nfs/dbraw/zinc/66/33/55/471663355.db2.gz QFRSJVQVMSDWDB-UVTDQMKNSA-N 0 0 348.424 2.866 40 10 EFCBRN CCN1c2ccccc2/C(=C\c2nc3ccccc3c(=O)n2C)C1=O ZINC000033414239 471983901 /nfs/dbraw/zinc/98/39/01/471983901.db2.gz DUNUMPOMPGSHEJ-NTCAYCPXSA-N 0 0 331.375 2.841 40 10 EFCBRN Cc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)o1 ZINC000041084246 472043454 /nfs/dbraw/zinc/04/34/54/472043454.db2.gz DYNKOLLKQAHFOV-FOVKKDFOSA-N 0 0 337.364 2.650 40 10 EFCBRN CCOc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(C)C3=O)cc2c1 ZINC000027025062 472159278 /nfs/dbraw/zinc/15/92/78/472159278.db2.gz KWLFBDJFCUOPQX-JYRVWZFOSA-N 0 0 346.433 2.758 40 10 EFCBRN COC(=O)[C@@H](C)N1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S ZINC000027563203 472182780 /nfs/dbraw/zinc/18/27/80/472182780.db2.gz FVERZTARTYKGCH-MRACZJACSA-N 0 0 346.433 2.931 40 10 EFCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1 ZINC000056105710 472282284 /nfs/dbraw/zinc/28/22/84/472282284.db2.gz CPLCIMSCZCORGQ-UHFFFAOYSA-N 0 0 337.445 2.616 40 10 EFCBRN Cc1noc(Cl)c1CCC(=O)N[C@H](C)Cc1ccc(O)c(O)c1 ZINC000097098034 472445391 /nfs/dbraw/zinc/44/53/91/472445391.db2.gz RBIAIGPSEKZKFF-SECBINFHSA-N 0 0 338.791 2.728 40 10 EFCBRN CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc12 ZINC000059109615 472622880 /nfs/dbraw/zinc/62/28/80/472622880.db2.gz MGSPPWGTKLMMCU-UHFFFAOYSA-N 0 0 338.363 2.672 40 10 EFCBRN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCOC ZINC000103918502 472648456 /nfs/dbraw/zinc/64/84/56/472648456.db2.gz MOKHVZZMNJXPSC-VBKFSLOCSA-N 0 0 346.387 2.608 40 10 EFCBRN CN(C)c1ccc2c(c1)OCCN2C(=O)c1ccccc1-n1cccn1 ZINC000195579144 474102166 /nfs/dbraw/zinc/10/21/66/474102166.db2.gz QAMIXNABSQUMNH-UHFFFAOYSA-N 0 0 348.406 2.978 40 10 EFCBRN CN(CCNC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000225570611 474225032 /nfs/dbraw/zinc/22/50/32/474225032.db2.gz UANIWICKRHKQBY-UHFFFAOYSA-N 0 0 329.425 2.838 40 10 EFCBRN CSC(N)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000255189218 474817961 /nfs/dbraw/zinc/81/79/61/474817961.db2.gz OMJLTRYPUSKIHK-UHFFFAOYSA-N 0 0 325.393 2.515 40 10 EFCBRN COc1ccc(-n2c(C)cc([C@H]3[NH2+]C[C@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978851 476975264 /nfs/dbraw/zinc/97/52/64/476975264.db2.gz NQSXIUDZLJFRRT-CVEARBPZSA-N 0 0 332.425 2.891 40 10 EFCBRN CCc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OC)cc1 ZINC000409053496 476976963 /nfs/dbraw/zinc/97/69/63/476976963.db2.gz KIBUNUGGBDZUFV-VBKFSLOCSA-N 0 0 329.396 2.568 40 10 EFCBRN CCOc1ccc(NC=C2C(=O)NC(=S)N([C@H](C)CC)C2=O)cc1 ZINC000103099587 1416761813 /nfs/dbraw/zinc/76/18/13/1416761813.db2.gz VBMPSMMXPIZFGM-ZTMOJVSCSA-N 0 0 347.440 2.834 40 10 EFCBRN COc1ccc(CN(/N=N/c2nonc2C)c2nonc2C)cc1 ZINC000004473909 210196300 /nfs/dbraw/zinc/19/63/00/210196300.db2.gz HPIJPFPWFUTKSK-HMMYKYKNSA-N 0 0 329.320 2.784 40 10 EFCBRN CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)NC1=S ZINC000000478869 209627399 /nfs/dbraw/zinc/62/73/99/209627399.db2.gz HURVNUBCCDEKRW-ZRDIBKRKSA-N 0 0 333.413 2.757 40 10 EFCBRN COC(=O)c1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000035624503 213044069 /nfs/dbraw/zinc/04/40/69/213044069.db2.gz JHJDZPMMOURRKC-SDNWHVSQSA-N 0 0 330.409 2.929 40 10 EFCBRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2O)NC(=S)N1 ZINC000000181547 209469111 /nfs/dbraw/zinc/46/91/11/209469111.db2.gz BTXRUNWDKVPJGD-INIZCTEOSA-N 0 0 339.420 2.824 40 10 EFCBRN COCCCN1C(=O)/C(=C\c2cccc(C)c2)C(C(=O)OC)=C1C ZINC000014414407 238744575 /nfs/dbraw/zinc/74/45/75/238744575.db2.gz ONVMZMHRTHBXMO-VBKFSLOCSA-N 0 0 329.396 2.704 40 10 EFCBRN O=C(NCCCSc1nccs1)c1cc2c([nH]c1=O)CCCC2 ZINC000079310581 217207347 /nfs/dbraw/zinc/20/73/47/217207347.db2.gz VXIHQJMFMQZCBU-UHFFFAOYSA-N 0 0 349.481 2.622 40 10 EFCBRN COC(=O)[C@H](C)N1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S ZINC000027563205 291725271 /nfs/dbraw/zinc/72/52/71/291725271.db2.gz FVERZTARTYKGCH-PBJWJZLWSA-N 0 0 346.433 2.931 40 10 EFCBRN Cc1noc(C)c1CNC(=O)NCCCSc1nccs1 ZINC000095413419 218351678 /nfs/dbraw/zinc/35/16/78/218351678.db2.gz GQCNBMXPWSUSFR-UHFFFAOYSA-N 0 0 326.447 2.730 40 10 EFCBRN O=C1Cc2c(O)c3c(Cl)c4ccccc4c(O)c3c(O)c2[C@H](O)C1 ZINC000104234407 284835257 /nfs/dbraw/zinc/83/52/57/284835257.db2.gz CBVOWADHBSBAOM-QJPTWQEYSA-N 0 0 344.750 2.534 40 10 EFCBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(N(C)C)cc2C)c(F)c1 ZINC000096407047 218758370 /nfs/dbraw/zinc/75/83/70/218758370.db2.gz NUYIWNMYFMAFSX-UHFFFAOYSA-N 0 0 343.402 2.763 40 10 EFCBRN CN(C)c1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000409009575 276800157 /nfs/dbraw/zinc/80/01/57/276800157.db2.gz GHTXPTUXSGMFRM-GZTJUZNOSA-N 0 0 339.370 2.985 40 10 EFCBRN COC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000001237721 277060730 /nfs/dbraw/zinc/06/07/30/277060730.db2.gz CFZLAYOKMLRKKT-POHAHGRESA-N 0 0 327.814 2.714 40 10 EFCBRN Cc1ccc2c(c1)nc1s/c(=C\c3ccc(N(C)C)cc3)c(=O)n21 ZINC000005818474 278892815 /nfs/dbraw/zinc/89/28/15/278892815.db2.gz VRDFZCQLHGVJFL-BOPFTXTBSA-N 0 0 335.432 2.831 40 10 EFCBRN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cccc(F)c1 ZINC000000563644 471371416 /nfs/dbraw/zinc/37/14/16/471371416.db2.gz SCKZBFBCQZPCOI-HEUOVEHFSA-N 0 0 345.370 2.677 40 10 EFCBRN COC(=O)[C@H](C)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000001276925 471385525 /nfs/dbraw/zinc/38/55/25/471385525.db2.gz UTJIYQDFMHJHFN-CLUBXZQOSA-N 0 0 325.386 2.588 40 10 EFCBRN CCCOC(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000001809311 471398530 /nfs/dbraw/zinc/39/85/30/471398530.db2.gz OJIJSQOJSAWOQZ-WQLSENKSSA-N 0 0 339.413 2.980 40 10 EFCBRN CC(=O)NN1C(=O)/C(=C\c2ccccc2OC(C)C)SC1=S ZINC000002799090 471422272 /nfs/dbraw/zinc/42/22/72/471422272.db2.gz RDKKJRRIOKGDKY-MDWZMJQESA-N 0 0 336.438 2.726 40 10 EFCBRN O=C1NC(=Cc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1 ZINC000005927433 471525768 /nfs/dbraw/zinc/52/57/68/471525768.db2.gz WMPGPHGEYQDRED-JXAWBTAJSA-N 0 0 349.390 2.621 40 10 EFCBRN CCOc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1 ZINC000006701817 471560797 /nfs/dbraw/zinc/56/07/97/471560797.db2.gz OLTVRKQQAWTPJH-MOPGFXCFSA-N 0 0 329.396 2.988 40 10 EFCBRN COCCN1C(=O)[C@H](Cc2ccc(OC)c(Cl)c2)SC1=S ZINC000008104630 471661811 /nfs/dbraw/zinc/66/18/11/471661811.db2.gz WGSWASKPDXCYPI-LBPRGKRZSA-N 0 0 345.873 2.766 40 10 EFCBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc2c(c1)oc(=O)n2C ZINC000016160815 471927765 /nfs/dbraw/zinc/92/77/65/471927765.db2.gz AHKBLMWGYQREJF-PTNGSMBKSA-N 0 0 348.362 2.850 40 10 EFCBRN CC(=O)NC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000016321102 471931500 /nfs/dbraw/zinc/93/15/00/471931500.db2.gz OGQYJAJTXUQCFC-AQTBWJFISA-N 0 0 348.406 2.632 40 10 EFCBRN COC(=O)C=C1NN(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]CC(C)C ZINC000017072251 471956385 /nfs/dbraw/zinc/95/63/85/471956385.db2.gz MIWARCBMWWJLRP-ATVHPVEESA-N 0 0 347.390 2.611 40 10 EFCBRN CCOc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OC ZINC000041078365 472043098 /nfs/dbraw/zinc/04/30/98/472043098.db2.gz AIUSWKQKWGEGBG-YSRXZBSRSA-N 0 0 327.340 2.544 40 10 EFCBRN COc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1F ZINC000054284952 472072840 /nfs/dbraw/zinc/07/28/40/472072840.db2.gz IPTMVYDHEIZSPX-UHFFFAOYSA-N 0 0 344.386 2.601 40 10 EFCBRN CC(C)n1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21 ZINC000032193816 472416996 /nfs/dbraw/zinc/41/69/96/472416996.db2.gz FQVRRDONASKOBD-UHFFFAOYSA-N 0 0 341.436 2.821 40 10 EFCBRN CCn1cc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000032611567 472447182 /nfs/dbraw/zinc/44/71/82/472447182.db2.gz WYMDELZMVPSJQY-UHFFFAOYSA-N 0 0 348.834 2.527 40 10 EFCBRN COc1ccc(N2CCN(C(=O)c3cc(N)ccc3Cl)CC2)cc1 ZINC000256054053 474925189 /nfs/dbraw/zinc/92/51/89/474925189.db2.gz UTRDMCJSABDLLP-UHFFFAOYSA-N 0 0 345.830 2.893 40 10 EFCBRN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccccc1O ZINC000408980830 476975463 /nfs/dbraw/zinc/97/54/63/476975463.db2.gz YERBZTWMKXYVJN-GDNBJRDFSA-N 0 0 339.347 2.858 40 10 EFCBRN COc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)NC1=O ZINC000409103056 476978234 /nfs/dbraw/zinc/97/82/34/476978234.db2.gz CZTAVNMWHQUGGB-RIYZIHGNSA-N 0 0 334.397 2.628 40 10 EFCBRN CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000408933857 535252918 /nfs/dbraw/zinc/25/29/18/535252918.db2.gz BTUGEUJTVRJTHX-OQLLNIDSSA-N 0 0 334.331 2.857 40 10 EFCBRN Oc1cccnc1NC(=S)NCc1ccc(N2CCCC2)cc1 ZINC000223951556 545561552 /nfs/dbraw/zinc/56/15/52/545561552.db2.gz SDZYSMKNBUMZHO-UHFFFAOYSA-N 0 0 328.441 2.874 40 10 EFCBRN CCCOC(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000002700417 1094740633 /nfs/dbraw/zinc/74/06/33/1094740633.db2.gz HCFFNSTVMNJHMA-LUAWRHEFSA-N 0 0 325.411 2.824 40 10 EFCBRN CN(C)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000003999647 282294906 /nfs/dbraw/zinc/29/49/06/282294906.db2.gz PSBAHRQDIWLSSI-QZTJIDSGSA-N 0 0 335.407 2.922 40 10 biogenic EFCBRN CCN1C(=O)C(=C/C=C/c2ccc(OC)cc2)C(=O)N(CC)C1=S ZINC000001649919 209774457 /nfs/dbraw/zinc/77/44/57/209774457.db2.gz PHGMWCUOGNZRHU-VOTSOKGWSA-N 0 0 344.436 2.630 40 10 EFCBRN Cc1ccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)nc1 ZINC000225422232 241854151 /nfs/dbraw/zinc/85/41/51/241854151.db2.gz QFVRBZJIBWZMIY-UHFFFAOYSA-N 0 0 342.468 2.713 40 10 EFCBRN Nc1ccc(OCCCc2c(=O)[nH]c(N)nc2-c2ccccc2)cc1 ZINC000017040441 211946288 /nfs/dbraw/zinc/94/62/88/211946288.db2.gz FJTXAEOSTYUHDO-UHFFFAOYSA-N 0 0 336.395 2.613 40 10 EFCBRN Oc1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)cc1 ZINC000009642678 211111468 /nfs/dbraw/zinc/11/14/68/211111468.db2.gz SAZXIJDQFFPYLZ-UHFFFAOYSA-N 0 0 341.392 2.718 40 10 EFCBRN COCCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000009189325 211049648 /nfs/dbraw/zinc/04/96/48/211049648.db2.gz NAJDJVOOOGBXCN-XFXZXTDPSA-N 0 0 338.410 2.833 40 10 EFCBRN O=C1NC(=S)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000001195590 284867960 /nfs/dbraw/zinc/86/79/60/284867960.db2.gz QLKLHOYVUBQMIE-XBXARRHUSA-N 0 0 345.199 2.846 40 10 EFCBRN CS(=O)(=O)N(CCSc1nccs1)Cc1ccccc1 ZINC000187911136 533379784 /nfs/dbraw/zinc/37/97/84/533379784.db2.gz UMKRTFDXOFZNEO-UHFFFAOYSA-N 0 0 328.484 2.697 40 10 EFCBRN COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C(C)(C)C ZINC000016323021 286297780 /nfs/dbraw/zinc/29/77/80/286297780.db2.gz YFRIAQWEILPFAP-UHFFFAOYSA-N 0 0 346.452 2.591 40 10 EFCBRN Oc1ccccc1CN1CCOC[C@H]1c1nc(-c2ccncc2)c[nH]1 ZINC000096296188 473372071 /nfs/dbraw/zinc/37/20/71/473372071.db2.gz XQEBXDHUXJOCEN-KRWDZBQOSA-N 0 0 336.395 2.751 40 10 biogenic,in-vitro EFCBRN Oc1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)n1ccnc1)OCO2 ZINC000005479093 471507941 /nfs/dbraw/zinc/50/79/41/471507941.db2.gz SADZUGZPRKRGTC-GOSISDBHSA-N 0 0 338.319 2.684 40 10 in-vivo EFCBRN O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccccc1 ZINC000005552813 471510160 /nfs/dbraw/zinc/51/01/60/471510160.db2.gz UQCGNSOBGRPXGG-XFXZXTDPSA-N 0 0 329.406 2.561 40 10 EFCBRN 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ZINC000008651946 471697270 /nfs/dbraw/zinc/69/72/70/471697270.db2.gz LXXGFRGUJNOZAC-BENRWUELSA-N 0 0 335.392 2.859 40 10 EFCBRN CN1c2ccccc2C(=O)N[C@H]1/C=C/c1cn(Cc2ccccc2)nn1 ZINC000012542391 471778848 /nfs/dbraw/zinc/77/88/48/471778848.db2.gz CHLDBJHABNHAMM-TZZQJPOUSA-N 0 0 345.406 2.546 40 10 EFCBRN CCOc1ccccc1/C=C1\SC(N2CCN(CC)CC2)=NC1=O ZINC000013547704 471831865 /nfs/dbraw/zinc/83/18/65/471831865.db2.gz VCYSSIMCRPGLKR-SSZFMOIBSA-N 0 0 345.468 2.693 40 10 EFCBRN CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)c(OCC)c1 ZINC000033621858 471985179 /nfs/dbraw/zinc/98/51/79/471985179.db2.gz HJSPCTGJLDLRCV-ZSOIEALJSA-N 0 0 334.397 2.590 40 10 EFCBRN CCCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000033632364 471985530 /nfs/dbraw/zinc/98/55/30/471985530.db2.gz VEHFCDFFPDAAMK-UHFFFAOYSA-N 0 0 335.404 2.832 40 10 EFCBRN O=C(C[C@H]1SC(=O)N(c2ccccc2)C1=O)Nc1cccnc1 ZINC000036635238 472002832 /nfs/dbraw/zinc/00/28/32/472002832.db2.gz JZEAJJGWAYYDKJ-CYBMUJFWSA-N 0 0 327.365 2.679 40 10 EFCBRN Cc1cccc(NC(=O)C[C@H]2SC(=O)N(c3ccccc3)C2=O)n1 ZINC000036635235 472003162 /nfs/dbraw/zinc/00/31/62/472003162.db2.gz DGISBBVFQWZEHG-CYBMUJFWSA-N 0 0 341.392 2.987 40 10 EFCBRN Cc1cc(NC(=O)C[C@@H]2SC(=O)N(c3ccccc3)C2=O)no1 ZINC000036635248 472003307 /nfs/dbraw/zinc/00/33/07/472003307.db2.gz VWJGDQDXEQRBSK-NSHDSACASA-N 0 0 331.353 2.580 40 10 EFCBRN CCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OCC ZINC000041078364 472043008 /nfs/dbraw/zinc/04/30/08/472043008.db2.gz MSQDNVYBZGQYIC-AEVLXMGSSA-N 0 0 341.367 2.934 40 10 EFCBRN CN(C)c1ccc(CN(C)C(=O)NC[C@@H]2Cc3ccccc3O2)cc1 ZINC000028405453 472224176 /nfs/dbraw/zinc/22/41/76/472224176.db2.gz CXZJIUSJYRNSJM-SFHVURJKSA-N 0 0 339.439 2.898 40 10 EFCBRN O=C1c2ccccc2C(=O)c2c(NCCO)ccc(Br)c21 ZINC000100720964 472528482 /nfs/dbraw/zinc/52/84/82/472528482.db2.gz FRWNEIKNYYDOPQ-UHFFFAOYSA-N 0 0 346.180 2.629 40 10 EFCBRN CC(=O)Oc1ccccc1C=C1C(=O)OC2(CCCCC2)OC1=O ZINC000058865802 472607533 /nfs/dbraw/zinc/60/75/33/472607533.db2.gz UJPLAVIEEZEOLO-UHFFFAOYSA-N 0 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217116419 /nfs/dbraw/zinc/11/64/19/217116419.db2.gz WVVFJKUSFFPWKQ-REXAPNPKSA-N 0 0 344.480 2.910 40 10 EFCBRN CC[C@@H]1SC(=S)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000011635568 211227916 /nfs/dbraw/zinc/22/79/16/211227916.db2.gz GMNPTXTUMREZAS-JTQLQIEISA-N 0 0 328.846 2.917 40 10 EFCBRN Cc1cccc(NC(=O)C[C@@H]2SC(=O)N(c3ccccc3)C2=O)n1 ZINC000036635236 257913356 /nfs/dbraw/zinc/91/33/56/257913356.db2.gz DGISBBVFQWZEHG-ZDUSSCGKSA-N 0 0 341.392 2.987 40 10 EFCBRN C[C@@H](NC(=O)Cn1cccn1)c1ccc(N2CCC(C)CC2)cc1 ZINC000036752326 132393014 /nfs/dbraw/zinc/39/30/14/132393014.db2.gz FDGQSAJWVJFIPS-MRXNPFEDSA-N 0 0 326.444 2.997 40 10 EFCBRN C[C@H](NC(=O)Cn1cccn1)c1ccc(N2CCC(C)CC2)cc1 ZINC000036752329 132393237 /nfs/dbraw/zinc/39/32/37/132393237.db2.gz FDGQSAJWVJFIPS-INIZCTEOSA-N 0 0 326.444 2.997 40 10 EFCBRN c1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1 ZINC000001583092 135655661 /nfs/dbraw/zinc/65/56/61/135655661.db2.gz MHGVQSSAQCJMBQ-UHFFFAOYSA-N 0 0 338.451 2.951 40 10 EFCBRN COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)cc(OC)c1O ZINC000041083640 286190115 /nfs/dbraw/zinc/19/01/15/286190115.db2.gz AKUWJDDJPJWMOG-SSTMENMXSA-N 0 0 345.380 2.576 40 10 EFCBRN CCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)SC1=S ZINC000001023110 471379908 /nfs/dbraw/zinc/37/99/08/471379908.db2.gz AZHIBQZSRSZPIQ-XFFZJAGNSA-N 0 0 325.411 2.631 40 10 EFCBRN CCCOC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000001809355 471397932 /nfs/dbraw/zinc/39/79/32/471397932.db2.gz LZPUJLJWWJFANE-WQLSENKSSA-N 0 0 337.422 2.547 40 10 EFCBRN COc1ccc(N2CCN(c3ccc(OC)cc3)C2[C@@H]2CO2)cc1 ZINC000004830909 471476582 /nfs/dbraw/zinc/47/65/82/471476582.db2.gz NDVAOMOVPRXVFR-SFHVURJKSA-N 0 0 326.396 2.755 40 10 EFCBRN CCOc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)ccc1OC ZINC000005906409 471525515 /nfs/dbraw/zinc/52/55/15/471525515.db2.gz URWKQYRRUJLJKX-UHFFFAOYSA-N 0 0 332.352 2.848 40 10 EFCBRN COc1ccc(N2CCOCC2)c(NC(=O)c2cccnc2Cl)c1 ZINC000007496670 471618643 /nfs/dbraw/zinc/61/86/43/471618643.db2.gz FOGLBMFDMMHNIO-UHFFFAOYSA-N 0 0 347.802 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CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccco1 ZINC000008620204 471696993 /nfs/dbraw/zinc/69/69/93/471696993.db2.gz ZKILXBGKQGNIHK-UHFFFAOYSA-N 0 0 345.380 2.944 40 10 EFCBRN CCc1nn2c(nc(CN(CC)c3ccc(OC)cc3)cc2=O)s1 ZINC000015731835 471915420 /nfs/dbraw/zinc/91/54/20/471915420.db2.gz IQCWFTXNQXVDGI-UHFFFAOYSA-N 0 0 344.440 2.749 40 10 EFCBRN CCOCCCNC(C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000017072081 471956539 /nfs/dbraw/zinc/95/65/39/471956539.db2.gz NPXOEYBICUQNJA-VBKFSLOCSA-N 0 0 346.387 2.608 40 10 EFCBRN Cc1cc(C2=NN(c3ccccc3)C(=O)/C2=C/c2ccncc2)n(C)n1 ZINC000017071667 471956652 /nfs/dbraw/zinc/95/66/52/471956652.db2.gz LIPZGHNSZSKHMD-GHRIWEEISA-N 0 0 343.390 2.958 40 10 EFCBRN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1OC ZINC000033339639 471984134 /nfs/dbraw/zinc/98/41/34/471984134.db2.gz MSXFPIJOPOWPNA-YRNVUSSQSA-N 0 0 325.411 2.543 40 10 EFCBRN Cc1cc(C=C2NC(=S)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000032916776 472481463 /nfs/dbraw/zinc/48/14/63/472481463.db2.gz 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/nfs/dbraw/zinc/97/34/51/476973451.db2.gz ORNXLRWMQBAJEG-UHFFFAOYSA-N 0 0 345.395 2.992 40 10 EFCBRN COc1ccc(-n2c(C)cc([C@@H]3[NH2+]C[C@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978853 476974854 /nfs/dbraw/zinc/97/48/54/476974854.db2.gz NQSXIUDZLJFRRT-HZPDHXFCSA-N 0 0 332.425 2.891 40 10 EFCBRN CCCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC ZINC000409025350 476976669 /nfs/dbraw/zinc/97/66/69/476976669.db2.gz UMRGJIADRBHZQL-GDNBJRDFSA-N 0 0 348.424 2.981 40 10 EFCBRN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1O ZINC000409026975 476976898 /nfs/dbraw/zinc/97/68/98/476976898.db2.gz LRSSBHTWRLPCCH-WDZFZDKYSA-N 0 0 340.788 2.551 40 10 EFCBRN CCOc1ccc(NC=C2C(=O)NC(=S)N([C@@H](C)CC)C2=O)cc1 ZINC000103099591 1416761520 /nfs/dbraw/zinc/76/15/20/1416761520.db2.gz VBMPSMMXPIZFGM-IWQAVIMZSA-N 0 0 347.440 2.834 40 10 EFCBRN CCN(CC)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1 ZINC000067350827 1101519738 /nfs/dbraw/zinc/51/97/38/1101519738.db2.gz REOMOVHIJRAAPZ-KRWDZBQOSA-N 0 0 331.441 2.935 40 10 EFCBRN CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000004342379 210176001 /nfs/dbraw/zinc/17/60/01/210176001.db2.gz XLWLFSSCZYJCSA-XFXZXTDPSA-N 0 0 339.413 2.980 40 10 EFCBRN Oc1ccc([C@H]2OC[C@@H]3[C@H](c4ccc5c(c4)OCO5)OC[C@@H]32)cc1O ZINC000066113151 215013985 /nfs/dbraw/zinc/01/39/85/215013985.db2.gz CGEORJKFOZSMEZ-WXPXUSHHSA-N 0 0 342.347 2.902 40 10 in-vitro EFCBRN CC(=O)N1CCN(C(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1 ZINC000044866958 213653848 /nfs/dbraw/zinc/65/38/48/213653848.db2.gz YOAFHQFFTNNHRN-UHFFFAOYSA-N 0 0 343.402 2.538 40 10 EFCBRN Cc1cccc(C(=O)NC2(N3CCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000226297429 242094185 /nfs/dbraw/zinc/09/41/85/242094185.db2.gz QHJFTQOXVHXKNW-UHFFFAOYSA-N 0 0 348.402 2.596 40 10 EFCBRN CN1c2ccccc2C(=O)N[C@@H]1/C=C/c1cn(Cc2ccccc2)nn1 ZINC000012542389 211403701 /nfs/dbraw/zinc/40/37/01/211403701.db2.gz CHLDBJHABNHAMM-CVTTXWKISA-N 0 0 345.406 2.546 40 10 EFCBRN Cc1cc(CN(CCO)Cc2cccnc2)c(C)n1-c1ccccn1 ZINC000012144447 211305252 /nfs/dbraw/zinc/30/52/52/211305252.db2.gz SLJWMDXSGOGPIJ-UHFFFAOYSA-N 0 0 336.439 2.879 40 10 EFCBRN Cc1ccc(F)cc1NC(=O)C(=O)NCc1ccc(N(C)C)cc1C ZINC000096407046 218758347 /nfs/dbraw/zinc/75/83/47/218758347.db2.gz KIGMQLAPFXGBQF-UHFFFAOYSA-N 0 0 343.402 2.763 40 10 EFCBRN Cc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005552815 210488079 /nfs/dbraw/zinc/48/80/79/210488079.db2.gz DQWBQPNQGYSWNH-LCYFTJDESA-N 0 0 343.433 2.869 40 10 EFCBRN O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccccc1 ZINC000005128939 210396211 /nfs/dbraw/zinc/39/62/11/210396211.db2.gz VHLKSCCTMZDIIA-UKTHLTGXSA-N 0 0 341.417 2.628 40 10 EFCBRN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ncccc1C(F)(F)F ZINC000097098167 218952541 /nfs/dbraw/zinc/95/25/41/218952541.db2.gz CFWJAHDHIFSEOF-SECBINFHSA-N 0 0 340.301 2.873 40 10 EFCBRN CSCC(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000081203093 257834831 /nfs/dbraw/zinc/83/48/31/257834831.db2.gz OHHISFYPWIZJJW-NSHDSACASA-N 0 0 330.400 2.736 40 10 EFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C ZINC000108422600 276186861 /nfs/dbraw/zinc/18/68/61/276186861.db2.gz POQVFMRYCXHDBT-LFIBNONCSA-N 0 0 346.390 2.683 40 10 EFCBRN COc1cc2c(cc1OC)[C@@H]1Cc3cc(O)c(O)cc3CN1CC2 ZINC000000338400 277394698 /nfs/dbraw/zinc/39/46/98/277394698.db2.gz VAKIESMDOCVMDV-HNNXBMFYSA-N 0 0 327.380 2.771 40 10 biogenic,in-vitro EFCBRN CCOC(=O)CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000040888223 279542779 /nfs/dbraw/zinc/54/27/79/279542779.db2.gz HBWODIRNNYACIV-XFXZXTDPSA-N 0 0 337.422 2.547 40 10 EFCBRN Cn1c(SCC(=O)Nc2ccc(N)cc2)nnc1-c1cccs1 ZINC000000413651 471355496 /nfs/dbraw/zinc/35/54/96/471355496.db2.gz GDBBVHIBHQRLCU-UHFFFAOYSA-N 0 0 345.453 2.857 40 10 EFCBRN CC(=O)NN1C(=O)/C(=C/c2ccc(OC(F)F)cc2)SC1=S ZINC000001465595 471392331 /nfs/dbraw/zinc/39/23/31/471392331.db2.gz SJVMGIPHWXYRSA-POHAHGRESA-N 0 0 344.364 2.540 40 10 EFCBRN CCCOC(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001809282 471398061 /nfs/dbraw/zinc/39/80/61/471398061.db2.gz QGZBRNCJLJHUSI-WQLSENKSSA-N 0 0 339.413 2.980 40 10 EFCBRN CCCN1C(=O)/C(=C\c2cccc(OC)c2OC)C(C(=O)OC)=C1C ZINC000002648431 471415256 /nfs/dbraw/zinc/41/52/56/471415256.db2.gz DQUDDUILNFHXLO-KAMYIIQDSA-N 0 0 345.395 2.786 40 10 EFCBRN COc1cc2c(cc1O)CN1Cc3c(O)c(OC)c(OC)cc3[C@H]2C1 ZINC000003847204 471455410 /nfs/dbraw/zinc/45/54/10/471455410.db2.gz ICHIVKWLKWUUDS-ZDUSSCGKSA-N 0 0 343.379 2.585 40 10 EFCBRN COc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1[N+](=O)[O-] ZINC000006617243 471555059 /nfs/dbraw/zinc/55/50/59/471555059.db2.gz MUWZKNRHJSDRPS-UHFFFAOYSA-N 0 0 349.339 2.849 40 10 EFCBRN CCCC[NH+]=C(C)C1=C([O-])N(c2ccc(F)cc2)NC1=CC(=O)OC ZINC000017072250 471956629 /nfs/dbraw/zinc/95/66/29/471956629.db2.gz YQZZUDYKZUIFSO-ATVHPVEESA-N 0 0 347.390 2.755 40 10 EFCBRN CN(C)/C=C\c1c2ccccc2nc2c1C(=O)c1ncccc1C2=O ZINC000031870763 472399031 /nfs/dbraw/zinc/39/90/31/472399031.db2.gz QMIOVDKIZOSESD-LUAWRHEFSA-N 0 0 329.359 2.938 40 10 EFCBRN COc1ccc(N2CCN(CC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1 ZINC000057579763 472452031 /nfs/dbraw/zinc/45/20/31/472452031.db2.gz IGGDCKAHBNEOJM-IAGOWNOFSA-N 0 0 345.487 2.607 40 10 EFCBRN COc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1 ZINC000047454243 472715433 /nfs/dbraw/zinc/71/54/33/472715433.db2.gz WBFGGBFNSMASIM-UHFFFAOYSA-N 0 0 335.381 2.842 40 10 EFCBRN CN(C)/C=C/c1c2ccccc2nc2c1C(=O)c1ncccc1C2=O ZINC000049933088 472966962 /nfs/dbraw/zinc/96/69/62/472966962.db2.gz QMIOVDKIZOSESD-PKNBQFBNSA-N 0 0 329.359 2.938 40 10 EFCBRN CCc1cc(O)ccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000189425892 474394073 /nfs/dbraw/zinc/39/40/73/474394073.db2.gz XHIWVLLZFPFEER-UHFFFAOYSA-N 0 0 334.397 2.714 40 10 EFCBRN O=C1N[C@@H](c2ccccc2)C12CCN(c1ccc3c(c1)OCO3)CC2 ZINC000306143532 474812246 /nfs/dbraw/zinc/81/22/46/474812246.db2.gz YETJWPZVBRVHPS-SFHVURJKSA-N 0 0 336.391 2.873 40 10 EFCBRN CC[C@H](C)n1cc(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc21 ZINC000408912272 476974270 /nfs/dbraw/zinc/97/42/70/476974270.db2.gz DVUOWXSTMJNOQP-LUHPIMIVSA-N 0 0 341.436 2.869 40 10 EFCBRN COc1ccc(-n2c(C)cc(/C=C3/NC(=O)N(C)C3=O)c2C)cc1 ZINC000409187750 476979866 /nfs/dbraw/zinc/97/98/66/476979866.db2.gz BBWJZLHQZNQFFJ-MHWRWJLKSA-N 0 0 325.368 2.625 40 10 EFCBRN CCCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2OC)C1=O ZINC000409235590 476981307 /nfs/dbraw/zinc/98/13/07/476981307.db2.gz CKIXERUPHOQXGQ-RVDMUPIBSA-N 0 0 329.400 2.598 40 10 EFCBRN