smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1ccoc1)C2 ZINC000096048190 185073091 /nfs/dbraw/zinc/07/30/91/185073091.db2.gz AAEYIAGZNDFJHA-CVEARBPZSA-N 0 1 277.364 2.606 40 30 CFEBMN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccoc1)C2 ZINC000096049997 185074735 /nfs/dbraw/zinc/07/47/35/185074735.db2.gz GTISTFXHHJIWPK-KRWDZBQOSA-N 0 1 288.391 2.813 40 30 CFEBMN C(=N/CCN1CCN[C@@H]1c1ccccc1)\c1ccccc1 ZINC000019319554 372154639 /nfs/dbraw/zinc/15/46/39/372154639.db2.gz WXLYTNKFGBSFBI-CMAIMYMYSA-N 0 1 279.387 2.710 40 30 CFEBMN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 ZINC000096056384 393814695 /nfs/dbraw/zinc/81/46/95/393814695.db2.gz XFFJJDDZIBPNTN-BZUAXINKSA-N 0 1 277.364 2.604 40 30 CFEBMN Oc1ccc(C=NNc2ccccn2)cc1Br ZINC000005687987 170129430 /nfs/dbraw/zinc/12/94/30/170129430.db2.gz YMMHTWHFJBWWLC-OVCLIPMQSA-N 0 1 292.136 2.996 40 30 CFEBMN CC(C)c1nc(NN=Cc2ccccc2O)cc(N(C)C)n1 ZINC000005849781 519865917 /nfs/dbraw/zinc/86/59/17/519865917.db2.gz HZKQBPZRNWPFMD-LICLKQGHSA-N 0 1 299.378 2.818 40 30 CFEBMN CCCCCCCCCC[N@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000071788271 260274105 /nfs/dbraw/zinc/27/41/05/260274105.db2.gz XBCGWWQLHODWNX-KGLIPLIRSA-N 0 1 271.401 2.647 40 30 CFEBMN COC(=O)C1=C(O)CC[C@](C#N)(c2ccccc2)C1 ZINC000100266309 375617099 /nfs/dbraw/zinc/61/70/99/375617099.db2.gz HZMSFADCNYNHPM-HNNXBMFYSA-N 0 1 257.289 2.617 40 30 CFEBMN Cc1ccc(S(=O)(=O)Oc2cccc(/C=N\O)c2)cc1 ZINC000409073198 380952921 /nfs/dbraw/zinc/95/29/21/380952921.db2.gz YCCGLPAPWKDGSS-GDNBJRDFSA-N 0 1 291.328 2.571 40 30 CFEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(F)ccc1-2 ZINC000022241204 285142009 /nfs/dbraw/zinc/14/20/09/285142009.db2.gz BRVGTFVQSFOJKB-FYWRMAATSA-N 0 1 258.208 2.941 40 30 CFEBMN CC1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O ZINC000008535387 393469442 /nfs/dbraw/zinc/46/94/42/393469442.db2.gz IFIXEPTXFZUXBR-YFKPBYRVSA-N 0 1 258.705 2.718 40 30 CFEBMN c1ccc(N=NC(N=Nc2nn[nH]n2)c2ccccc2)cc1 ZINC000004728889 170007161 /nfs/dbraw/zinc/00/71/61/170007161.db2.gz CMGSWPMEQNAYSM-HPHQGHHHSA-N 0 1 292.306 2.757 40 30 CFEBMN Cc1csc(N=NCc2ccc(N(C)C)cc2)n1 ZINC000005390710 170093988 /nfs/dbraw/zinc/09/39/88/170093988.db2.gz DRGWIGRYVYUNNH-RIYZIHGNSA-N 0 1 260.366 2.964 40 30 CFEBMN N#CC1Oc2ccccc2N1C(=O)c1ccccc1 ZINC000005662691 170125088 /nfs/dbraw/zinc/12/50/88/170125088.db2.gz GOTQFYLVYYDYTO-AWEZNQCLSA-N 0 1 250.257 2.575 40 30 CFEBMN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc(C)s1 ZINC000096041331 185068845 /nfs/dbraw/zinc/06/88/45/185068845.db2.gz FFKFSEFOABPQQG-JYJNAYRXSA-N 0 1 293.432 2.991 40 30 CFEBMN CNC(=N)NN=C(c1ccccc1)c1ccc(Cl)cc1 ZINC000001871536 371710438 /nfs/dbraw/zinc/71/04/38/371710438.db2.gz MCMIBTBCABVWET-XMHGGMMESA-N 0 1 286.766 2.836 40 30 CFEBMN CN(/N=C\c1ccc(Cl)c(Cl)c1)C1=NCCCCN1 ZINC000017253834 372131010 /nfs/dbraw/zinc/13/10/10/372131010.db2.gz GODFYVBRLBQEBU-NVMNQCDNSA-N 0 1 299.205 2.999 40 30 CFEBMN COC(=O)C1=C(O)CC[C@@](C#N)(c2ccccc2)C1 ZINC000100266306 375616961 /nfs/dbraw/zinc/61/69/61/375616961.db2.gz HZMSFADCNYNHPM-OAHLLOKOSA-N 0 1 257.289 2.617 40 30 CFEBMN C=CCN(C[C@H]1C(C)=CCC[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 ZINC000191056501 382689675 /nfs/dbraw/zinc/68/96/75/382689675.db2.gz JBSFWONWUVKEQT-XHSDSOJGSA-N 0 1 297.464 2.654 40 30 CFEBMN CC/C(=N/N=C1\NC(=O)C(CC)S1)c1ccccc1 ZINC000059484587 393625489 /nfs/dbraw/zinc/62/54/89/393625489.db2.gz AGGVHSMVBZIUSD-COOUDCDJSA-N 0 1 275.377 2.798 40 30 CFEBMN Oc1cc(Br)ccc1CN=Nc1ccccn1 ZINC000005594510 170117858 /nfs/dbraw/zinc/11/78/58/170117858.db2.gz KYXALUFUJDPWOY-OVCLIPMQSA-N 0 1 292.136 2.996 40 30 CFEBMN CC(=O)/C(=C\C=C/c1ccccc1)C(=O)CCN(C)C ZINC000008659520 170344433 /nfs/dbraw/zinc/34/44/33/170344433.db2.gz XZEKQJUFHQLGSM-MDKZIDAVSA-N 0 1 271.360 2.736 40 30 CFEBMN O=C(COc1ccccc1/C=N\O)Nc1ccc(F)cc1 ZINC000109064663 347744767 /nfs/dbraw/zinc/74/47/67/347744767.db2.gz IXJXYIGOPVGVMP-MFOYZWKCSA-N 0 1 288.278 2.651 40 30 CFEBMN N#CC1c2ccccc2C=CN1C(=O)c1ccco1 ZINC000005903752 283062661 /nfs/dbraw/zinc/06/26/61/283062661.db2.gz FQOUIKRFAMJJLB-CYBMUJFWSA-N 0 1 250.257 2.971 40 30 CFEBMN N#CC1c2ccccc2C=CN1C(=O)c1ccco1 ZINC000005903794 283070473 /nfs/dbraw/zinc/07/04/73/283070473.db2.gz FQOUIKRFAMJJLB-ZDUSSCGKSA-N 0 1 250.257 2.971 40 30 CFEBMN C=CCC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1C(=O)[O-] ZINC000005600962 371885164 /nfs/dbraw/zinc/88/51/64/371885164.db2.gz WCYRVEUBPWKGDX-OAHLLOKOSA-N 0 1 270.332 2.728 40 30 CFEBMN COc1ccc(CSc2n[nH]c(NC(C)=O)n2)cc1 ZINC000059475076 393624938 /nfs/dbraw/zinc/62/49/38/393624938.db2.gz GXVDZADCVRYCIW-UHFFFAOYSA-N 0 1 278.337 2.714 40 30 CFEBMN Cc1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C ZINC000005144838 170070603 /nfs/dbraw/zinc/07/06/03/170070603.db2.gz GFGLDVIUOPUGRP-UHFFFAOYSA-N 0 1 291.288 2.990 40 30 CFEBMN N#Cc1ccnc(Nc2nc([C@H]3CCCCN3)cs2)c1 ZINC000585292487 348738862 /nfs/dbraw/zinc/73/88/62/348738862.db2.gz NLSYWUDRQAJDJT-LLVKDONJSA-N 0 1 285.376 2.968 40 30 CFEBMN CC(=O)/C(=C/C=C/c1ccccc1)C(=O)CCN(C)C ZINC000001581515 371682770 /nfs/dbraw/zinc/68/27/70/371682770.db2.gz XZEKQJUFHQLGSM-CRWKAAGYSA-N 0 1 271.360 2.736 40 30 CFEBMN C=CCC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1C(=O)[O-] ZINC000001615950 371687656 /nfs/dbraw/zinc/68/76/56/371687656.db2.gz WCYRVEUBPWKGDX-HNNXBMFYSA-N 0 1 270.332 2.728 40 30 CFEBMN CC(=O)/C(=C\C=C\c1ccccc1)C(=O)CCN(C)C ZINC000016940092 372120819 /nfs/dbraw/zinc/12/08/19/372120819.db2.gz XZEKQJUFHQLGSM-RWZRJOGJSA-N 0 1 271.360 2.736 40 30 CFEBMN Oc1cc(Br)ccc1CN=Nc1ccccn1 ZINC000017175447 372129590 /nfs/dbraw/zinc/12/95/90/372129590.db2.gz KYXALUFUJDPWOY-NVNXTCNLSA-N 0 1 292.136 2.996 40 30 CFEBMN CC(=NNc1nc2ccccc2n1C)c1ccc(O)cc1O ZINC000408647160 380943988 /nfs/dbraw/zinc/94/39/88/380943988.db2.gz BGHVJUCIMHZKCF-ZDLGFXPLSA-N 0 1 296.330 2.821 40 30 CFEBMN CC/C(=N/N=C1\NC(=O)C(CC)S1)c1ccccc1 ZINC000059484590 393625198 /nfs/dbraw/zinc/62/51/98/393625198.db2.gz AGGVHSMVBZIUSD-IEMQHYRPSA-N 0 1 275.377 2.798 40 30 CFEBMN COc1ccc(-c2ccc(/C=N/O)o2)c([N+](=O)[O-])c1 ZINC000020247731 171101208 /nfs/dbraw/zinc/10/12/08/171101208.db2.gz ZMTRAVOJXJRRIX-NTUHNPAUSA-N 0 1 262.221 2.672 40 30 CFEBMN Cc1cc(/C(CNC(=O)OC(C)(C)C)=N/O)ccc1F ZINC000034781583 260150026 /nfs/dbraw/zinc/15/00/26/260150026.db2.gz PHEPOYMRYTVOJG-SFQUDFHCSA-N 0 1 282.315 2.837 40 30 CFEBMN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1 ZINC000096042018 185070495 /nfs/dbraw/zinc/07/04/95/185070495.db2.gz FFKFSEFOABPQQG-HRCADAONSA-N 0 1 293.432 2.991 40 30 CFEBMN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096056382 185077328 /nfs/dbraw/zinc/07/73/28/185077328.db2.gz MZQVBRUAQYQDQN-BZUAXINKSA-N 0 1 277.364 2.604 40 30 CFEBMN Cc1ccc(C=N[N-]c2[nH+]c3ccccc3n2C)o1 ZINC000007343348 346217019 /nfs/dbraw/zinc/21/70/19/346217019.db2.gz CWXCTNQZUUHSAT-OQLLNIDSSA-N 0 1 254.293 2.921 40 30 CFEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000008182888 346222584 /nfs/dbraw/zinc/22/25/84/346222584.db2.gz YSCZLJQQQZUESI-NTUHNPAUSA-N 0 1 291.336 2.602 40 30 CFEBMN Cc1cc(=O)oc2c(/C=N/c3ccccn3)c(O)ccc12 ZINC000013234313 372020179 /nfs/dbraw/zinc/02/01/79/372020179.db2.gz WYWAADDFFWMGTM-GIJQJNRQSA-N 0 1 280.283 2.953 40 30 CFEBMN CC(=O)/C(=C/C=C\c1ccccc1)C(=O)CCN(C)C ZINC000017131241 372127376 /nfs/dbraw/zinc/12/73/76/372127376.db2.gz XZEKQJUFHQLGSM-PGWBGFSZSA-N 0 1 271.360 2.736 40 30 CFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000020637345 372239097 /nfs/dbraw/zinc/23/90/97/372239097.db2.gz BNBOVZDOQNBGRD-SWLSCSKDSA-N 0 1 288.310 2.718 40 30 CFEBMN CCN(CC)c1ccc(/N=N/[C@@H]2C(=O)ON=C2C)cc1 ZINC000059662146 373684415 /nfs/dbraw/zinc/68/44/15/373684415.db2.gz GHLDZBRSHCLCSJ-ZGTROFRASA-N 0 1 274.324 2.918 40 30 CFEBMN Cc1ccc(N=Cc2nn[nH]c2[Si](C)(C)C)c(C)c1 ZINC000221821362 393762665 /nfs/dbraw/zinc/76/26/65/393762665.db2.gz DVCCPJZZHHTEAE-OQLLNIDSSA-N 0 1 272.428 2.717 40 30 CFEBMN COc1ccc(O)c(C=NNc2nc3ccccc3n2C)c1 ZINC000013640440 524724329 /nfs/dbraw/zinc/72/43/29/524724329.db2.gz GAEQDBYTONVKQM-LICLKQGHSA-N 0 1 296.330 2.734 40 30 CFEBMN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1ccoc1)C2 ZINC000096048189 185073452 /nfs/dbraw/zinc/07/34/52/185073452.db2.gz AAEYIAGZNDFJHA-JKSUJKDBSA-N 0 1 277.364 2.606 40 30 CFEBMN CN(C/C(=N\O)c1ccccc1)C(=O)c1ccccc1 ZINC000104226024 529819368 /nfs/dbraw/zinc/81/93/68/529819368.db2.gz WDVLWDTZNXBCSZ-BMRADRMJSA-N 0 1 268.316 2.637 40 30 CFEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OC)c(C)c1 ZINC000054279733 346563955 /nfs/dbraw/zinc/56/39/55/346563955.db2.gz AZNVFSUSLYAWRI-RIYZIHGNSA-N 0 1 276.365 2.702 40 30 CFEBMN Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)[nH]1 ZINC000023272989 372256979 /nfs/dbraw/zinc/25/69/79/372256979.db2.gz YOOHNCDAVZHNQG-RIYZIHGNSA-N 0 1 258.281 2.986 40 30 CFEBMN CNC(=N)NN=C(C)c1ccc2c(c1)Cc1ccccc1-2 ZINC000005573607 170115118 /nfs/dbraw/zinc/11/51/18/170115118.db2.gz XAQIVBSWXLLCRN-RGVLZGJSSA-N 0 1 278.359 2.726 40 30 CFEBMN C=CCO[C@H]1CO[C@@]2(C1)CCCN(Cc1ccoc1)C2 ZINC000096048188 185073204 /nfs/dbraw/zinc/07/32/04/185073204.db2.gz AAEYIAGZNDFJHA-HZPDHXFCSA-N 0 1 277.364 2.606 40 30 CFEBMN COC(=O)c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)cc1 ZINC000005610894 371883884 /nfs/dbraw/zinc/88/38/84/371883884.db2.gz DVCFPZMWHDJJJB-LICLKQGHSA-N 0 1 294.314 2.796 40 30 CFEBMN Nc1nonc1N=C1CC(=O)C[C@@H](/C=C/c2ccccc2)C1 ZINC000100903290 375631081 /nfs/dbraw/zinc/63/10/81/375631081.db2.gz AVJVLVVPHJKCFF-SYTKJHMZSA-N 0 1 296.330 2.640 40 30 CFEBMN CCN(Cc1ccncc1)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100965958 285123141 /nfs/dbraw/zinc/12/31/41/285123141.db2.gz YDIREJZUNLYUOQ-VOQAAIFBSA-N 0 1 259.353 2.532 40 30 CFEBMN CNC(=N)NN=C(C)c1ccc2c(c1)Cc1ccccc1-2 ZINC000005830860 170144872 /nfs/dbraw/zinc/14/48/72/170144872.db2.gz XAQIVBSWXLLCRN-JAIQZWGSSA-N 0 1 278.359 2.516 40 30 CFEBMN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1ccco1)C2 ZINC000096048181 185073131 /nfs/dbraw/zinc/07/31/31/185073131.db2.gz UQMAUUUBYRDXCQ-JKSUJKDBSA-N 0 1 277.364 2.606 40 30 CFEBMN CC(=O)/C(=C/c1cccc(Cl)c1)C(=O)CCN(C)C ZINC000001590151 371684634 /nfs/dbraw/zinc/68/46/34/371684634.db2.gz DTVNEEZICKNLLI-UVTDQMKNSA-N 0 1 279.767 2.833 40 30 CFEBMN CN(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000031298302 372407438 /nfs/dbraw/zinc/40/74/38/372407438.db2.gz VMENWCGFKHUBAV-SXGWCWSVSA-N 0 1 285.307 2.502 40 30 CFEBMN C[C@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(C)(=O)=O ZINC000096524500 393837989 /nfs/dbraw/zinc/83/79/89/393837989.db2.gz HFNPJWRFHXECQW-GRFIGQMDSA-N 0 1 296.175 2.605 40 30 CFEBMN COc1ccc(C(=O)/C=C/c2ccccn2)c(O)c1 ZINC000004706979 170002284 /nfs/dbraw/zinc/00/22/84/170002284.db2.gz IJWKFHRJTHANPS-VMPITWQZSA-N 0 1 255.273 2.692 40 30 CFEBMN COc1ccc(C(=O)CC=Nc2cc(C)no2)cc1 ZINC000016284066 260097988 /nfs/dbraw/zinc/09/79/88/260097988.db2.gz DHDQQFMSPCEFRL-FPLPWBNLSA-N 0 1 258.277 2.800 40 30 CFEBMN O=[N+]([O-])c1ccc(CN=NC(=S)Nc2ccccc2)o1 ZINC000008687620 230370546 /nfs/dbraw/zinc/37/05/46/230370546.db2.gz CUHPRPSWISMFMH-MDWZMJQESA-N 0 1 290.304 2.920 40 30 CFEBMN CCOC(=O)C(O)=C(C#N)c1cccc2ccccc21 ZINC000001646394 371692168 /nfs/dbraw/zinc/69/21/68/371692168.db2.gz IOESGSLKJQUCQW-CQSZACIVSA-N 0 1 267.284 2.579 40 30 CFEBMN O=C1C(O)=C(c2ccccc2)C(=O)C1c1ccccc1 ZINC000001676022 371697321 /nfs/dbraw/zinc/69/73/21/371697321.db2.gz WMLXOCOPLNBTDN-ZDUSSCGKSA-N 0 1 264.280 2.891 40 30 CFEBMN C#CCn1c(C)nc(-c2cccc(Br)c2)c1N ZINC000100761350 375628122 /nfs/dbraw/zinc/62/81/22/375628122.db2.gz LEFCWTWUNSNXSL-UHFFFAOYSA-N 0 1 290.164 2.836 40 30 CFEBMN CCn1c2ccccc2nc1N=NCc1ccc(O)c(O)c1 ZINC000408692618 380944017 /nfs/dbraw/zinc/94/40/17/380944017.db2.gz QTCJDCUOCSJWHF-LICLKQGHSA-N 0 1 296.330 2.913 40 30 CFEBMN CC(=CCc1ccccc1)[NH+]=Nc1nc(SCC#N)n[n-]1 ZINC000020608330 393485221 /nfs/dbraw/zinc/48/52/21/393485221.db2.gz YEHKGMLFLMTBOX-NXFWIZADSA-N 0 1 298.375 2.922 40 30 CFEBMN Cc1cc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)no1 ZINC000006826198 170247035 /nfs/dbraw/zinc/24/70/35/170247035.db2.gz IXUNGWYMJJBWFV-CXUHLZMHSA-N 0 1 282.303 2.933 40 30 CFEBMN CN1CCc2[nH]c(=S)c(C#N)c(-c3ccncc3)c2C1 ZINC000003169844 283171361 /nfs/dbraw/zinc/17/13/61/283171361.db2.gz VFZLGHXFDOXUIO-UHFFFAOYSA-N 0 1 282.372 2.666 40 30 CFEBMN CC(C)(C)OC(=O)NC/C(=N\O)c1ccc(F)cc1 ZINC000012357087 371955038 /nfs/dbraw/zinc/95/50/38/371955038.db2.gz OZCAZRSTWYUKCY-LFIBNONCSA-N 0 1 268.288 2.529 40 30 CFEBMN COc1ccc(C(=O)/C=C\c2ccncc2)c(O)c1 ZINC000017313944 372132918 /nfs/dbraw/zinc/13/29/18/372132918.db2.gz NDCUPZSBKRPIAM-DJWKRKHSSA-N 0 1 255.273 2.692 40 30 CFEBMN CC(=CC(=O)c1cccnc1)Nc1ncccc1C ZINC000032100662 372426670 /nfs/dbraw/zinc/42/66/70/372426670.db2.gz CQEOMYXIFKCGQU-FMIVXFBMSA-N 0 1 253.305 2.984 40 30 CFEBMN CCC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O ZINC000039843736 174174023 /nfs/dbraw/zinc/17/40/23/174174023.db2.gz HQLGCHOOQWLIJP-FBWGLTFQSA-N 0 1 281.768 2.672 40 30 CFEBMN CCCCCCCCCC[N@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000071788272 260273825 /nfs/dbraw/zinc/27/38/25/260273825.db2.gz XBCGWWQLHODWNX-KBPBESRZSA-N 0 1 271.401 2.647 40 30 CFEBMN CCCCCCCCCC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000002522503 540535034 /nfs/dbraw/zinc/53/50/34/540535034.db2.gz XBCGWWQLHODWNX-UONOGXRCSA-N 0 1 271.401 2.647 40 30 CFEBMN CC1S/C(=N\c2cccc(Br)c2)NC1=O ZINC000007276996 291253474 /nfs/dbraw/zinc/25/34/74/291253474.db2.gz AWVXZUVPFJERPK-ZCFIWIBFSA-N 0 1 285.166 2.688 40 30 CFEBMN COc1ccc(C(=O)/C=C\c2cccnc2)c(O)c1 ZINC000017313943 372132644 /nfs/dbraw/zinc/13/26/44/372132644.db2.gz BHHYCLIWDCRSPU-DAXSKMNVSA-N 0 1 255.273 2.692 40 30 CFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000020637350 372239658 /nfs/dbraw/zinc/23/96/58/372239658.db2.gz BNBOVZDOQNBGRD-IUODEOHRSA-N 0 1 288.310 2.718 40 30 CFEBMN C#CCn1c(C)nc(-c2ccc(Br)cc2)c1N ZINC000100761363 375628395 /nfs/dbraw/zinc/62/83/95/375628395.db2.gz XLUQHOHMOWHFGI-UHFFFAOYSA-N 0 1 290.164 2.836 40 30 CFEBMN CC(C)c1ccoc1C(=O)N=c1[nH]n(C(C)C)cc1C#N ZINC000330540080 378580791 /nfs/dbraw/zinc/58/07/91/378580791.db2.gz RJHGODOOURNVJP-UHFFFAOYSA-N 0 1 286.335 2.726 40 30 CFEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(F)ccc1-2 ZINC000102852441 285141828 /nfs/dbraw/zinc/14/18/28/285141828.db2.gz BRVGTFVQSFOJKB-SQFISAMPSA-N 0 1 258.208 2.941 40 30 CFEBMN CN(C)CC#CC1(O)c2ccccc2CCc2ccccc21 ZINC000001560498 393452518 /nfs/dbraw/zinc/45/25/18/393452518.db2.gz CKSWGCQQSVSVMD-UHFFFAOYSA-N 0 1 291.394 2.586 40 30 CFEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1 ZINC000008299986 393468283 /nfs/dbraw/zinc/46/82/83/393468283.db2.gz YUZZACSOTBIUGP-CWRNSKLLSA-N 0 1 276.424 2.579 40 30 biogenic,in-vitro CFEBMN N#Cc1c(N)n(-c2ccncc2)nc1-c1ccccc1F ZINC000039955006 174178270 /nfs/dbraw/zinc/17/82/70/174178270.db2.gz ZGNGADUYJJRLEP-UHFFFAOYSA-N 0 1 279.278 2.527 40 30 CFEBMN CC(=CCc1ccccc1)[NH+]=Nc1nc(SCC#N)n[n-]1 ZINC000006854969 519346240 /nfs/dbraw/zinc/34/62/40/519346240.db2.gz YEHKGMLFLMTBOX-HQFFKOPYSA-N 0 1 298.375 2.922 40 30 CFEBMN CC(=O)/C(=C\c1cccc(Cl)c1)C(=O)CCN(C)C ZINC000008655492 526386535 /nfs/dbraw/zinc/38/65/35/526386535.db2.gz DTVNEEZICKNLLI-GXDHUFHOSA-N 0 1 279.767 2.833 40 30 CFEBMN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1 ZINC000096041508 185070520 /nfs/dbraw/zinc/07/05/20/185070520.db2.gz FFKFSEFOABPQQG-ARFHVFGLSA-N 0 1 293.432 2.991 40 30 CFEBMN N#CCc1nc2cc(Br)c(F)cc2[nH]1 ZINC000086598756 347487918 /nfs/dbraw/zinc/48/79/18/347487918.db2.gz CHZGWRCSNFMBSC-UHFFFAOYSA-N 0 1 254.062 2.531 40 30 CFEBMN COc1cc(O)c(C(=O)/C=C/c2ccco2)c(OC)c1 ZINC000004350031 371851448 /nfs/dbraw/zinc/85/14/48/371851448.db2.gz RCUGXFWNGDQEQD-AATRIKPKSA-N 0 1 274.272 2.899 40 30 biogenic,in-vitro CFEBMN O=C(/C=C\c1ccccc1O)c1ccc(O)cc1O ZINC000017197643 372128864 /nfs/dbraw/zinc/12/88/64/372128864.db2.gz MACMAADVRVVHBD-YVMONPNESA-N 0 1 256.257 2.700 40 30 in-vitro CFEBMN CCOC(=O)C(C)N=Nc1ccccc1Br ZINC000199869544 382772406 /nfs/dbraw/zinc/77/24/06/382772406.db2.gz ABWATJIINFXJFJ-JYRVWZFOSA-N 0 1 285.141 2.800 40 30 CFEBMN Cc1ccc(-c2nc(C#N)c(N3CCCN(C)CC3)o2)cc1 ZINC000094992886 393810159 /nfs/dbraw/zinc/81/01/59/393810159.db2.gz XUDNCVONUQRGNA-UHFFFAOYSA-N 0 1 296.374 2.664 40 30 CFEBMN C[C@@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(C)(=O)=O ZINC000096524499 393837912 /nfs/dbraw/zinc/83/79/12/393837912.db2.gz HFNPJWRFHXECQW-GYBUZWCQSA-N 0 1 296.175 2.605 40 30 CFEBMN Oc1ccc(C=NNc2cccc(Cl)n2)c(O)c1 ZINC000005017870 170056233 /nfs/dbraw/zinc/05/62/33/170056233.db2.gz QIYMTKJETWAKQJ-VGOFMYFVSA-N 0 1 263.684 2.592 40 30 CFEBMN COC(=O)c1[nH]c2ccc(Cl)cc2c1/N=C/N(C)C ZINC000101967096 273998004 /nfs/dbraw/zinc/99/80/04/273998004.db2.gz KUAOBOMFELAUKM-VIZOYTHASA-N 0 1 279.727 2.829 40 30 CFEBMN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccoc1)C2 ZINC000096048191 185073237 /nfs/dbraw/zinc/07/32/37/185073237.db2.gz AAEYIAGZNDFJHA-HOTGVXAUSA-N 0 1 277.364 2.606 40 30 CFEBMN C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccoc1)C2 ZINC000096049998 185073854 /nfs/dbraw/zinc/07/38/54/185073854.db2.gz GTISTFXHHJIWPK-QGZVFWFLSA-N 0 1 288.391 2.813 40 30 CFEBMN N#Cc1nc(C2=C(Cl)c3ccccc3OC2)[nH]c1C#N ZINC000005647200 283248650 /nfs/dbraw/zinc/24/86/50/283248650.db2.gz CWVGNKRXVPDBQT-UHFFFAOYSA-N 0 1 282.690 2.653 40 30 CFEBMN CCOC(=O)C(O)=C(C#N)c1cccc2ccccc21 ZINC000002048676 371715253 /nfs/dbraw/zinc/71/52/53/371715253.db2.gz IOESGSLKJQUCQW-AWEZNQCLSA-N 0 1 267.284 2.579 40 30 CFEBMN CN(N=Cc1ccccc1)C(=N)Nc1ccccc1 ZINC000005707187 170131612 /nfs/dbraw/zinc/13/16/12/170131612.db2.gz GXGRPHHDCSXVTP-ATVHPVEESA-N 0 1 252.321 2.599 40 30 CFEBMN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1sccc1C ZINC000096065700 185084107 /nfs/dbraw/zinc/08/41/07/185084107.db2.gz RNZKOLYFJARJLO-DZKIICNBSA-N 0 1 293.432 2.991 40 30 CFEBMN O=C1C(O)=C(c2ccccc2)C(=O)C1c1ccccc1 ZINC000001676021 371697276 /nfs/dbraw/zinc/69/72/76/371697276.db2.gz WMLXOCOPLNBTDN-CYBMUJFWSA-N 0 1 264.280 2.891 40 30 CFEBMN COc1ccc(C(=O)/C=C/c2ccncc2)c(O)c1 ZINC000004707205 170002853 /nfs/dbraw/zinc/00/28/53/170002853.db2.gz NDCUPZSBKRPIAM-GORDUTHDSA-N 0 1 255.273 2.692 40 30 CFEBMN CN(N=Cc1ccccc1)C(=N)Nc1ccccc1 ZINC000006371779 170195477 /nfs/dbraw/zinc/19/54/77/170195477.db2.gz GXGRPHHDCSXVTP-SFQUDFHCSA-N 0 1 252.321 2.599 40 30 CFEBMN N#Cc1c(N)n(-c2ccncc2)nc1-c1cccc(F)c1 ZINC000039955065 174178535 /nfs/dbraw/zinc/17/85/35/174178535.db2.gz QFQCXMNPFSSDAF-UHFFFAOYSA-N 0 1 279.278 2.527 40 30 CFEBMN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccco1)C2 ZINC000096048183 185072355 /nfs/dbraw/zinc/07/23/55/185072355.db2.gz UQMAUUUBYRDXCQ-HOTGVXAUSA-N 0 1 277.364 2.606 40 30 CFEBMN O=C(COc1ccccc1/C=N\O)Nc1ccccc1F ZINC000108309908 347739692 /nfs/dbraw/zinc/73/96/92/347739692.db2.gz UJHIGUVDHULFGC-MFOYZWKCSA-N 0 1 288.278 2.651 40 30 CFEBMN CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)CCN(C)C ZINC000016939774 372121247 /nfs/dbraw/zinc/12/12/47/372121247.db2.gz DGPDWMMWIGHZLO-GXDHUFHOSA-N 0 1 279.767 2.833 40 30 CFEBMN CCN1CCN(c2nc3c(C)ccc(C)c3cc2C#N)CC1 ZINC000035290526 372548354 /nfs/dbraw/zinc/54/83/54/372548354.db2.gz GYUQFSAWUFZKBU-UHFFFAOYSA-N 0 1 294.402 2.865 40 30 CFEBMN O=[N+]([O-])c1ccc(/C(=N/c2ccccc2)N2CC2)cc1 ZINC000102798491 375693411 /nfs/dbraw/zinc/69/34/11/375693411.db2.gz SNPULEFLJPSWHU-NXVVXOECSA-N 0 1 267.288 2.989 40 30 CFEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc[nH]1 ZINC000408692946 380943996 /nfs/dbraw/zinc/94/39/96/380943996.db2.gz YZRDCPCMEJFMNQ-MHWRWJLKSA-N 0 1 253.309 2.830 40 30 CFEBMN C[Si](C)(C)c1[nH]nnc1C=Nc1ccc(Cl)cc1 ZINC000221833380 130786293 /nfs/dbraw/zinc/78/62/93/130786293.db2.gz XRKMPMOUMAOLFH-ZSOIEALJSA-N 0 1 278.819 2.754 40 30 CFEBMN C=C(C)CN(CC(=C)C)C(=N)OC[C@H]1CCCO1 ZINC000005426833 170098290 /nfs/dbraw/zinc/09/82/90/170098290.db2.gz IHQKLPHKVUQNON-CYBMUJFWSA-N 0 1 252.358 2.571 40 30 CFEBMN CCN(CC)C(=N)Nc1nc(C)c2cc(Cl)ccc2n1 ZINC000006593945 170217483 /nfs/dbraw/zinc/21/74/83/170217483.db2.gz BHYDPGREZKSONA-UHFFFAOYSA-N 0 1 291.786 2.880 40 30 CFEBMN CN(C)c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000408724437 260029288 /nfs/dbraw/zinc/02/92/88/260029288.db2.gz KJWQBSHYYMXOAY-OQLLNIDSSA-N 0 1 269.308 2.668 40 30 CFEBMN C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccccn1)C2 ZINC000096050012 185074752 /nfs/dbraw/zinc/07/47/52/185074752.db2.gz UEDBFHBZGRFCGY-GOSISDBHSA-N 0 1 299.418 2.615 40 30 CFEBMN C=CCOCc1nn(C(C)C)c2c1CCN(CC1CC1)C2 ZINC000096085020 185091978 /nfs/dbraw/zinc/09/19/78/185091978.db2.gz VLGVOTVCNNLZCT-UHFFFAOYSA-N 0 1 289.423 2.935 40 30 CFEBMN CC(=NN=c1[nH]c(C)cs1)c1ccc([N+](=O)[O-])cc1 ZINC000012200758 346231264 /nfs/dbraw/zinc/23/12/64/346231264.db2.gz OWWVWNPVYRJFBW-NTEUORMPSA-N 0 1 276.321 2.618 40 30 CFEBMN N#Cc1ccnc(Nc2nc([C@@H]3CCCCN3)cs2)c1 ZINC000585292488 348738827 /nfs/dbraw/zinc/73/88/27/348738827.db2.gz NLSYWUDRQAJDJT-NSHDSACASA-N 0 1 285.376 2.968 40 30 CFEBMN N#CC1Oc2ccccc2N1C(=O)c1ccccc1 ZINC000001590627 283070858 /nfs/dbraw/zinc/07/08/58/283070858.db2.gz GOTQFYLVYYDYTO-CQSZACIVSA-N 0 1 250.257 2.575 40 30 CFEBMN CC(=O)/C(=C/c1ccccc1Cl)C(=O)CCN(C)C ZINC000001589326 371685404 /nfs/dbraw/zinc/68/54/04/371685404.db2.gz ZAGPJIGQCPZZBH-RAXLEYEMSA-N 0 1 279.767 2.833 40 30 CFEBMN CC(=O)Nc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000059475075 373682004 /nfs/dbraw/zinc/68/20/04/373682004.db2.gz BCLRPBLHKMBANG-UHFFFAOYSA-N 0 1 293.308 2.613 40 30 CFEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000408658984 380944426 /nfs/dbraw/zinc/94/44/26/380944426.db2.gz OONWKWPTKNFHMW-MHWRWJLKSA-N 0 1 295.302 2.928 40 30 CFEBMN O=C(Nc1nncs1)c1nc2ccccc2s1 ZINC000033720015 393517330 /nfs/dbraw/zinc/51/73/30/393517330.db2.gz RXBYXRCQVJQENQ-UHFFFAOYSA-N 0 1 262.319 2.784 40 30 CFEBMN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(O)cc1O ZINC000004783205 170016020 /nfs/dbraw/zinc/01/60/20/170016020.db2.gz SQQNYFMYKXCRKD-ORCRQEGFSA-N 0 1 284.267 2.723 40 30 CFEBMN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1sccc1C ZINC000097953736 526821710 /nfs/dbraw/zinc/82/17/10/526821710.db2.gz RNZKOLYFJARJLO-OFQRWUPVSA-N 0 1 293.432 2.991 40 30 CFEBMN CCN(Cc1ccncc1)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100965961 528861984 /nfs/dbraw/zinc/86/19/84/528861984.db2.gz YDIREJZUNLYUOQ-RHVPDAKCSA-N 0 1 259.353 2.532 40 30 CFEBMN C=CCOCc1cncc2c1CCN(Cc1ccncc1)C2 ZINC000096059286 185078740 /nfs/dbraw/zinc/07/87/40/185078740.db2.gz DCMADSTWFAPWEY-UHFFFAOYSA-N 0 1 295.386 2.738 40 30 CFEBMN Cn1c2ccccc2nc1N=NCc1ccc(C#N)cc1 ZINC000052412185 346520573 /nfs/dbraw/zinc/52/05/73/346520573.db2.gz GAKZPMSGTILGQU-WOJGMQOQSA-N 0 1 275.315 2.891 40 30 CFEBMN Cc1ccccc1C(=O)ONC(=N)Cc1ccccc1 ZINC000226102579 348181543 /nfs/dbraw/zinc/18/15/43/348181543.db2.gz OTBKLYRPPKLDNS-UHFFFAOYSA-N 0 1 268.316 2.667 40 30 CFEBMN CC(=CC(=O)c1cccnc1)Nc1cc(C)ccn1 ZINC000032100665 372427337 /nfs/dbraw/zinc/42/73/37/372427337.db2.gz FNNCLELFTZCFCE-FMIVXFBMSA-N 0 1 253.305 2.984 40 30 CFEBMN O=CC1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000100079959 375613110 /nfs/dbraw/zinc/61/31/10/375613110.db2.gz HMXVLPIZABNUPW-UHFFFAOYSA-N 0 1 251.329 2.907 40 30 CFEBMN c1ccc(N=NC(N=Nc2nn[nH]n2)c2ccccc2)cc1 ZINC000100668707 375625946 /nfs/dbraw/zinc/62/59/46/375625946.db2.gz CMGSWPMEQNAYSM-RLPANUFMSA-N 0 1 292.306 2.757 40 30 CFEBMN Cn1c2ccccc2nc1N=NCc1ccc2c(c1)OCO2 ZINC000408662437 380944218 /nfs/dbraw/zinc/94/42/18/380944218.db2.gz RNQQGYSPYSRJOI-RQZCQDPDSA-N 0 1 294.314 2.748 40 30 CFEBMN CC(C)(/C=N\O)SC(=S)NNc1ccccc1 ZINC000005379378 170091763 /nfs/dbraw/zinc/09/17/63/170091763.db2.gz QPOHOYZPWFNXEO-WQLSENKSSA-N 0 1 269.395 2.860 40 30 CFEBMN CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N\O ZINC000022241220 275488681 /nfs/dbraw/zinc/48/86/81/275488681.db2.gz LPHDYKCTQHQVKE-BMRADRMJSA-N 0 1 297.270 2.760 40 30 CFEBMN CCOC(=O)c1c[nH]c2c(C#N)cccc2c1=S ZINC000062719773 521575532 /nfs/dbraw/zinc/57/55/32/521575532.db2.gz AEEBCJDKCZKGHF-UHFFFAOYSA-N 0 1 258.302 2.572 40 30 CFEBMN C=CCO[C@H]1CO[C@@]2(C1)CCCN(Cc1ccco1)C2 ZINC000096048180 185073677 /nfs/dbraw/zinc/07/36/77/185073677.db2.gz UQMAUUUBYRDXCQ-HZPDHXFCSA-N 0 1 277.364 2.606 40 30 CFEBMN N#Cc1cccc2c3nn(-c4ccccc4)c(=O)c-3c[nH]c12 ZINC000064873742 283213681 /nfs/dbraw/zinc/21/36/81/283213681.db2.gz MHOMVKCGAFTEJC-UHFFFAOYSA-N 0 1 286.294 2.739 40 30 CFEBMN CNC(=N)NN=C(c1ccccc1)c1ccc(Cl)cc1 ZINC000001871537 371710517 /nfs/dbraw/zinc/71/05/17/371710517.db2.gz MCMIBTBCABVWET-RGEXLXHISA-N 0 1 286.766 2.836 40 30 CFEBMN CCc1n[nH]c2c1C(=NO)C[C@@H](c1ccccc1)C2 ZINC000018157345 372141824 /nfs/dbraw/zinc/14/18/24/372141824.db2.gz ISILGQRKZHKECV-WMEZLHQCSA-N 0 1 255.321 2.880 40 30 CFEBMN c1ccc(N=NC(N=Nc2nn[nH]n2)c2ccccc2)cc1 ZINC000100668710 375626344 /nfs/dbraw/zinc/62/63/44/375626344.db2.gz CMGSWPMEQNAYSM-MWPXPLBMSA-N 0 1 292.306 2.757 40 30 CFEBMN COc1ccc(CC(=N)NOC(=O)c2ccc(C)cc2)cc1 ZINC000004905749 170038970 /nfs/dbraw/zinc/03/89/70/170038970.db2.gz PPZAUQAZQQAYCO-UHFFFAOYSA-N 0 1 298.342 2.675 40 30 CFEBMN CC1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O ZINC000008534326 291253352 /nfs/dbraw/zinc/25/33/52/291253352.db2.gz IFIXEPTXFZUXBR-RXMQYKEDSA-N 0 1 258.705 2.718 40 30 CFEBMN C=CCN1C(=O)/C(=C/C=C2/CCCN2C)SC1=S ZINC000005879399 371886772 /nfs/dbraw/zinc/88/67/72/371886772.db2.gz CJZFVUQJYFGPCL-SQXCDDPUSA-N 0 1 280.418 2.526 40 30 CFEBMN Cc1cc(=O)oc2c(/C=N/c3ccncc3)c(O)ccc12 ZINC000016266772 372103155 /nfs/dbraw/zinc/10/31/55/372103155.db2.gz JYDUFQFPMBTEQP-GIJQJNRQSA-N 0 1 280.283 2.953 40 30 CFEBMN CC(C)(CO)/N=C/c1cc(Cl)cc(Cl)c1O ZINC000018188245 372142969 /nfs/dbraw/zinc/14/29/69/372142969.db2.gz JYHCRFQXADYFFS-LHHJGKSTSA-N 0 1 262.136 2.889 40 30 CFEBMN CCNC(=S)NN=Cc1c(F)cccc1Cl ZINC000027531116 372342764 /nfs/dbraw/zinc/34/27/64/372342764.db2.gz YJEWMOYBOZXBFS-NSIKDUERSA-N 0 1 259.737 2.708 40 30 CFEBMN CCN(CC)c1ccc(/N=N/[C@H]2C(=O)ON=C2C)cc1 ZINC000100989595 375632298 /nfs/dbraw/zinc/63/22/98/375632298.db2.gz GHLDZBRSHCLCSJ-UWZWCOGJSA-N 0 1 274.324 2.918 40 30 CFEBMN CCCCCCCCCC[N@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000103693837 397595457 /nfs/dbraw/zinc/59/54/57/397595457.db2.gz XBCGWWQLHODWNX-ZIAGYGMSSA-N 0 1 271.401 2.647 40 30 CFEBMN C=C(C)CN(CC(=C)C)C(=N)OC[C@@H]1CCCO1 ZINC000004783438 170016165 /nfs/dbraw/zinc/01/61/65/170016165.db2.gz IHQKLPHKVUQNON-ZDUSSCGKSA-N 0 1 252.358 2.571 40 30 CFEBMN O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O ZINC000005277875 170082081 /nfs/dbraw/zinc/08/20/81/170082081.db2.gz PSYVAIWGYVDYHN-FNORWQNLSA-N 0 1 256.257 2.700 40 30 CFEBMN O/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000005944541 170160493 /nfs/dbraw/zinc/16/04/93/170160493.db2.gz OVTDVLOQKHSZDK-PJQLUOCWSA-N 0 1 267.647 2.870 40 30 CFEBMN CCC1S/C(=N/N=C\c2ccc(Cl)cc2)NC1=O ZINC000009189490 170365745 /nfs/dbraw/zinc/36/57/45/170365745.db2.gz HQLGCHOOQWLIJP-IXIHQHOXSA-N 0 1 281.768 2.672 40 30 CFEBMN CC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)CCN(C)C ZINC000001579758 371683242 /nfs/dbraw/zinc/68/32/42/371683242.db2.gz DGPDWMMWIGHZLO-UVTDQMKNSA-N 0 1 279.767 2.833 40 30 CFEBMN COc1cc(/C=C\C(=O)c2ccc(O)cc2O)ccc1O ZINC000034602673 372509767 /nfs/dbraw/zinc/50/97/67/372509767.db2.gz BWFSBUVPIAIXKJ-KXFIGUGUSA-N 0 1 286.283 2.708 40 30 CFEBMN Cc1nc(NC(=N)NCc2ccccc2)nc2ccccc12 ZINC000058885978 397590116 /nfs/dbraw/zinc/59/01/16/397590116.db2.gz ZUSRIYLXXOLPTH-UHFFFAOYSA-N 0 1 291.358 2.674 40 30 CFEBMN OC(NN=C1CCCC1)(C(F)(F)Cl)C(F)(F)Cl ZINC000005566693 170114329 /nfs/dbraw/zinc/11/43/29/170114329.db2.gz YJLZARZNOOBWLO-UHFFFAOYSA-N 0 1 297.079 2.858 40 30 CFEBMN CSC(=S)N=NC(c1ccccn1)c1ccccn1 ZINC000006425105 525286155 /nfs/dbraw/zinc/28/61/55/525286155.db2.gz ITTZCLOWGTWIRZ-UHFFFAOYSA-N 0 1 288.401 2.878 40 30 CFEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccccc1O ZINC000007343302 346217598 /nfs/dbraw/zinc/21/75/98/346217598.db2.gz MNQJMRQJGCRKIM-MHWRWJLKSA-N 0 1 266.304 2.725 40 30 CFEBMN C=CCOC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000073633945 374361187 /nfs/dbraw/zinc/36/11/87/374361187.db2.gz VHIXYSYPUDKYKH-UHFFFAOYSA-N 0 1 281.109 2.668 40 30 CFEBMN N#CCC(=O)c1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000169801714 397605746 /nfs/dbraw/zinc/60/57/46/397605746.db2.gz ZIRCVHLMPOJNNH-UHFFFAOYSA-N 0 1 258.155 2.710 40 30 CFEBMN O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O ZINC000003869607 371820857 /nfs/dbraw/zinc/82/08/57/371820857.db2.gz DXDRHHKMWQZJHT-BAQGIRSFSA-N 0 1 256.257 2.700 40 30 biogenic,in-vitro CFEBMN Clc1cccc(-c2ccc(CN=Nc3nn[nH]n3)o2)c1 ZINC000016399055 372105281 /nfs/dbraw/zinc/10/52/81/372105281.db2.gz GOQJOYJFHLJSHI-VGOFMYFVSA-N 0 1 288.698 2.559 40 30 CFEBMN O=CC(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000104215452 375775128 /nfs/dbraw/zinc/77/51/28/375775128.db2.gz GWOMOBURXKPPDQ-ZDUSSCGKSA-N 0 1 269.256 2.760 40 30 CFEBMN Cc1ccc2c(c1)C(=N[N-]c1cccc[nH+]1)C(=O)N2 ZINC000057596411 281050015 /nfs/dbraw/zinc/05/00/15/281050015.db2.gz KAKWHMSRPWWRFH-UHFFFAOYSA-N 0 1 252.277 2.808 40 30 CFEBMN C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1ccco1)C2 ZINC000096048182 185072298 /nfs/dbraw/zinc/07/22/98/185072298.db2.gz UQMAUUUBYRDXCQ-CVEARBPZSA-N 0 1 277.364 2.606 40 30 CFEBMN N#Cc1ccccc1COc1ccccc1/C=N/O ZINC000033596632 346312044 /nfs/dbraw/zinc/31/20/44/346312044.db2.gz XTZMALHPOHHBCZ-LICLKQGHSA-N 0 1 252.273 2.945 40 30 CFEBMN Cc1ccccc1NC(=O)COc1ccccc1/C=N\O ZINC000137789928 347914422 /nfs/dbraw/zinc/91/44/22/347914422.db2.gz KPHRMFXUBJOLAW-YVLHZVERSA-N 0 1 284.315 2.821 40 30 CFEBMN COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O ZINC000004252597 371844146 /nfs/dbraw/zinc/84/41/46/371844146.db2.gz BWFSBUVPIAIXKJ-QHHAFSJGSA-N 0 1 286.283 2.708 40 30 biogenic,in-vitro CFEBMN COc1ccc(C=[NH+][N-]c2nc3ccccc3o2)cc1O ZINC000031939372 372423789 /nfs/dbraw/zinc/42/37/89/372423789.db2.gz OOAQOQQMVJTXIL-SXGWCWSVSA-N 0 1 283.287 2.988 40 30 CFEBMN COc1ccc(C=NNc2nc3ccccc3o2)cc1O ZINC000031939372 372423792 /nfs/dbraw/zinc/42/37/92/372423792.db2.gz OOAQOQQMVJTXIL-SXGWCWSVSA-N 0 1 283.287 2.988 40 30 CFEBMN C#CCn1c(C)nc(-c2ccccc2Br)c1N ZINC000100761339 375628374 /nfs/dbraw/zinc/62/83/74/375628374.db2.gz PAZFRVXDOGLWGD-UHFFFAOYSA-N 0 1 290.164 2.836 40 30 CFEBMN CC1S/C(=N\c2cccc(Br)c2)NC1=O ZINC000007277318 278071118 /nfs/dbraw/zinc/07/11/18/278071118.db2.gz AWVXZUVPFJERPK-LURJTMIESA-N 0 1 285.166 2.688 40 30 CFEBMN CC(=O)/C(=C\c1ccccc1Cl)C(=O)CCN(C)C ZINC000008655431 526387619 /nfs/dbraw/zinc/38/76/19/526387619.db2.gz ZAGPJIGQCPZZBH-JLHYYAGUSA-N 0 1 279.767 2.833 40 30 CFEBMN N=C(N)NN=C(c1ccccc1)c1ccc(Cl)cc1 ZINC000001693804 371699018 /nfs/dbraw/zinc/69/90/18/371699018.db2.gz DGYCGNBYYCUOGA-AQTBWJFISA-N 0 1 272.739 2.575 40 30 CFEBMN Cc1ccc(C(=O)ONC(=N)Cc2ccccc2)cc1 ZINC000226102586 348181757 /nfs/dbraw/zinc/18/17/57/348181757.db2.gz XISJTWIROICXLD-UHFFFAOYSA-N 0 1 268.316 2.667 40 30 CFEBMN COc1ccc(O)c(/C(Cc2ccccc2)=N/O)c1 ZINC000016215185 372103328 /nfs/dbraw/zinc/10/33/28/372103328.db2.gz RBMDDCJXGWZDLT-JQIJEIRASA-N 0 1 257.289 2.822 40 30 CFEBMN O=[N+]([O-])c1ccc(/C(=N\c2ccccc2)N2CC2)cc1 ZINC000017312002 372133126 /nfs/dbraw/zinc/13/31/26/372133126.db2.gz SNPULEFLJPSWHU-FOCLMDBBSA-N 0 1 267.288 2.989 40 30 CFEBMN N#Cc1cc(-c2ccccc2C(F)(F)F)c[nH]c1=O ZINC000064220241 373819691 /nfs/dbraw/zinc/81/96/91/373819691.db2.gz LUQMMAVCXNRFCT-UHFFFAOYSA-N 0 1 264.206 2.932 40 30 CFEBMN Cc1cccc(NC(=O)COc2ccccc2/C=N/O)c1 ZINC000409057727 380952992 /nfs/dbraw/zinc/95/29/92/380952992.db2.gz QMJRSEWNTGGFFN-LICLKQGHSA-N 0 1 284.315 2.821 40 30 CFEBMN Cc1ccc(NC(=O)COc2ccccc2/C=N/O)cc1 ZINC000006212733 393462508 /nfs/dbraw/zinc/46/25/08/393462508.db2.gz IUAIVKBILHAUIE-LICLKQGHSA-N 0 1 284.315 2.821 40 30 CFEBMN COc1ccc(C(=O)/C=C/c2cccnc2)c(O)c1 ZINC000004707204 170003111 /nfs/dbraw/zinc/00/31/11/170003111.db2.gz BHHYCLIWDCRSPU-QPJJXVBHSA-N 0 1 255.273 2.692 40 30 CFEBMN N#Cc1c(N)n(-c2ccncc2)nc1-c1ccc(F)cc1F ZINC000039955402 174178608 /nfs/dbraw/zinc/17/86/08/174178608.db2.gz HCFSRHPGLPNQPU-UHFFFAOYSA-N 0 1 297.268 2.666 40 30 CFEBMN N=C(N)NN=Cc1c2ccccc2cc2ccccc21 ZINC000001694231 274932025 /nfs/dbraw/zinc/93/20/25/274932025.db2.gz DQGPLSQWZKWKPW-VXLYETTFSA-N 0 1 262.316 2.810 40 30 CFEBMN Cn1c2ccccc2nc1N=NCc1cccc(O)c1 ZINC000007343409 346217214 /nfs/dbraw/zinc/21/72/14/346217214.db2.gz NCSOMNIAZOVADW-MHWRWJLKSA-N 0 1 266.304 2.725 40 30 CFEBMN Cn1c2ccccc2[nH]c1=NN=Cc1cccc([N+](=O)[O-])c1 ZINC000007343382 346217503 /nfs/dbraw/zinc/21/75/03/346217503.db2.gz COHADZRSKNEVDB-MHWRWJLKSA-N 0 1 295.302 2.928 40 30 CFEBMN O=CC(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000104215447 375774448 /nfs/dbraw/zinc/77/44/48/375774448.db2.gz GWOMOBURXKPPDQ-CYBMUJFWSA-N 0 1 269.256 2.760 40 30 CFEBMN O=C(/C=C\c1ccc(O)c(O)c1)c1ccccc1O ZINC000004783204 170016242 /nfs/dbraw/zinc/01/62/42/170016242.db2.gz PSYVAIWGYVDYHN-ALCCZGGFSA-N 0 1 256.257 2.700 40 30 CFEBMN C[C@@H]1C[N@@H+](C)[C@H](C)C/C1=N/Oc1ccccc1[N+](=O)[O-] ZINC000004866603 170033352 /nfs/dbraw/zinc/03/33/52/170033352.db2.gz UQBBTDSGUQJIBT-BJHMQSSRSA-N 0 1 277.324 2.690 40 30 CFEBMN O=[N+]([O-])c1ccc(COc2ccccc2/C=N\O)cc1 ZINC000006926833 170256199 /nfs/dbraw/zinc/25/61/99/170256199.db2.gz KZCHPZOHTBQOQV-DHDCSXOGSA-N 0 1 272.260 2.982 40 30 CFEBMN N#Cc1c(N)n(-c2ccncc2)nc1-c1ccc(F)cc1 ZINC000039955114 174178617 /nfs/dbraw/zinc/17/86/17/174178617.db2.gz YHFLNRQJPMJZDI-UHFFFAOYSA-N 0 1 279.278 2.527 40 30 CFEBMN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccccn1)C2 ZINC000096050011 185074220 /nfs/dbraw/zinc/07/42/20/185074220.db2.gz UEDBFHBZGRFCGY-SFHVURJKSA-N 0 1 299.418 2.615 40 30 CFEBMN COc1cc(CN=Nc2nc3ccccc3n2C)ccc1O ZINC000007343329 346217457 /nfs/dbraw/zinc/21/74/57/346217457.db2.gz FECKQIGJXAAXBB-LICLKQGHSA-N 0 1 296.330 2.734 40 30 CFEBMN CC(=O)C/C(C)=N\CCCC/N=C(/C)CC(C)=O ZINC000002046557 371715581 /nfs/dbraw/zinc/71/55/81/371715581.db2.gz UDVOETZXBOGXTH-NFLUSIDLSA-N 0 1 252.358 2.647 40 30 CFEBMN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(O)cc1O ZINC000017300272 372131292 /nfs/dbraw/zinc/13/12/92/372131292.db2.gz SQQNYFMYKXCRKD-KTAJNNJTSA-N 0 1 284.267 2.723 40 30 CFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1 ZINC000020637348 372238861 /nfs/dbraw/zinc/23/88/61/372238861.db2.gz BNBOVZDOQNBGRD-DOMZBBRYSA-N 0 1 288.310 2.718 40 30 CFEBMN CC(=O)C/C(C)=N/CCCC/N=C(\C)CC(C)=O ZINC000104327379 375778421 /nfs/dbraw/zinc/77/84/21/375778421.db2.gz UDVOETZXBOGXTH-JOBJLJCHSA-N 0 1 252.358 2.647 40 30 CFEBMN CN(C)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)o1 ZINC000408993495 380950368 /nfs/dbraw/zinc/95/03/68/380950368.db2.gz DMMFVEXOENOESX-NTEUORMPSA-N 0 1 274.280 2.700 40 30 CFEBMN Cn1c2ccccc2nc1N=NCc1ccc(O)cc1 ZINC000007343316 346217441 /nfs/dbraw/zinc/21/74/41/346217441.db2.gz NMMXEYSFQWKYCP-MHWRWJLKSA-N 0 1 266.304 2.725 40 30 CFEBMN N=C(N)NN=Cc1c2ccccc2cc2ccccc21 ZINC000005409856 371881886 /nfs/dbraw/zinc/88/18/86/371881886.db2.gz DQGPLSQWZKWKPW-GRSHGNNSSA-N 0 1 262.316 2.810 40 30 CFEBMN C=CCOC(=O)c1cc2[nH]cnc2c(Br)c1 ZINC000073633964 374360829 /nfs/dbraw/zinc/36/08/29/374360829.db2.gz BKQAXZXMQXWZEY-UHFFFAOYSA-N 0 1 281.109 2.668 40 30 CFEBMN CC(C)c1nc(NN=Cc2ccncc2)cc(N(C)C)n1 ZINC000005849788 260020449 /nfs/dbraw/zinc/02/04/49/260020449.db2.gz BDEIBYMNCACLGC-LICLKQGHSA-N 0 1 284.367 2.507 40 30 CFEBMN O=C(COc1ccccc1/C=N/O)Nc1ccccc1 ZINC000013747798 393477050 /nfs/dbraw/zinc/47/70/50/393477050.db2.gz XUSBPICRSVMZRY-MHWRWJLKSA-N 0 1 270.288 2.512 40 30 CFEBMN C(=NNc1ncnc2[nH]cnc21)c1cccc2ccccc12 ZINC000054890499 518379096 /nfs/dbraw/zinc/37/90/96/518379096.db2.gz LHEYQNBUSWJFDZ-ODCIPOBUSA-N 0 1 288.314 2.952 40 30 CFEBMN CCc1n[nH]c2c1C(=NO)C[C@H](c1ccccc1)C2 ZINC000013286265 372021598 /nfs/dbraw/zinc/02/15/98/372021598.db2.gz ISILGQRKZHKECV-GMVXBXSFSA-N 0 1 255.321 2.880 40 30 CFEBMN CN(C)c1ccc(C=[NH+]Nc2cccc(C(=O)[O-])c2)cc1 ZINC000033387767 372492574 /nfs/dbraw/zinc/49/25/74/372492574.db2.gz VJJXVBDYMKJSQJ-BOPFTXTBSA-N 0 1 283.331 2.897 40 30 CFEBMN c1ccc(N=NC(N=Nc2nn[nH]n2)c2ccccc2)cc1 ZINC000045952234 373039307 /nfs/dbraw/zinc/03/93/07/373039307.db2.gz CMGSWPMEQNAYSM-FGNGAWNESA-N 0 1 292.306 2.757 40 30 CFEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1C ZINC000408776046 380948433 /nfs/dbraw/zinc/94/84/33/380948433.db2.gz LIZIJXJTDWZPKV-OQLLNIDSSA-N 0 1 272.308 2.996 40 30 CFEBMN C=CCOc1ccc(Cl)cc1C=Nc1nnc[nH]1 ZINC000006192682 170182105 /nfs/dbraw/zinc/18/21/05/170182105.db2.gz HZRDBCAWESTMLA-VGOFMYFVSA-N 0 1 262.700 2.774 40 30 CFEBMN CN(/N=C/c1ccc(Cl)c(Cl)c1)C1=NCCCCN1 ZINC000001643159 371689987 /nfs/dbraw/zinc/68/99/87/371689987.db2.gz GODFYVBRLBQEBU-GIJQJNRQSA-N 0 1 299.205 2.999 40 30 CFEBMN Nc1nonc1N=C1CC(=O)C[C@H](/C=C/c2ccccc2)C1 ZINC000100903288 375631017 /nfs/dbraw/zinc/63/10/17/375631017.db2.gz AVJVLVVPHJKCFF-NNNHXZLVSA-N 0 1 296.330 2.640 40 30 CFEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(O)cc1O ZINC000408692501 380944554 /nfs/dbraw/zinc/94/45/54/380944554.db2.gz NVYANCPKXMGKSU-LICLKQGHSA-N 0 1 296.330 2.913 40 30 CFEBMN Cc1ccc(C)c(N=Cc2nn[nH]c2[Si](C)(C)C)c1 ZINC000221821492 393762656 /nfs/dbraw/zinc/76/26/56/393762656.db2.gz LZGSYQUMKOPNFH-OQLLNIDSSA-N 0 1 272.428 2.717 40 30 CFEBMN CCOc1cccc(CN=Nc2ccccn2)c1O ZINC000006026703 170169614 /nfs/dbraw/zinc/16/96/14/170169614.db2.gz DCNHHGDDLQNJQG-MHWRWJLKSA-N 0 1 257.293 2.632 40 30 CFEBMN CCC1S/C(=N/N=C\c2ccc(Cl)cc2)NC1=O ZINC000009189489 170365907 /nfs/dbraw/zinc/36/59/07/170365907.db2.gz HQLGCHOOQWLIJP-QOUOVQQFSA-N 0 1 281.768 2.672 40 30 CFEBMN CCC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O ZINC000039843737 174174490 /nfs/dbraw/zinc/17/44/90/174174490.db2.gz HQLGCHOOQWLIJP-UQDQQJHMSA-N 0 1 281.768 2.672 40 30 CFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1 ZINC000020637343 303158285 /nfs/dbraw/zinc/15/82/85/303158285.db2.gz BNBOVZDOQNBGRD-WFASDCNBSA-N 0 1 288.310 2.718 40 30 CFEBMN COc1ccc(/C=N\O)cc1Oc1nc(Cl)ncc1F ZINC000409006666 230411423 /nfs/dbraw/zinc/41/14/23/230411423.db2.gz KAGBPALMQGTXSP-BNCCVWRVSA-N 0 1 297.673 2.878 40 30 CFEBMN C=CCOc1ccc(C=Nn2c(CC)n[nH]c2=S)cc1 ZINC000045925828 346416959 /nfs/dbraw/zinc/41/69/59/346416959.db2.gz XELCUGKAZOFZHW-XNTDXEJSSA-N 0 1 288.376 2.950 40 30 CFEBMN [N-]=[N+]=Nc1nn2cnnc2c2[nH]c3ccccc3c21 ZINC000016940894 372121268 /nfs/dbraw/zinc/12/12/68/372121268.db2.gz CYNABKGBNONXIY-UHFFFAOYSA-N 0 1 250.225 2.701 40 30 CFEBMN CN(C/C(=N/O)c1ccccc1)C(=O)c1ccccc1 ZINC000017130933 372128107 /nfs/dbraw/zinc/12/81/07/372128107.db2.gz WDVLWDTZNXBCSZ-ICFOKQHNSA-N 0 1 268.316 2.637 40 30 CFEBMN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1sccc1C ZINC000096184362 375475427 /nfs/dbraw/zinc/47/54/27/375475427.db2.gz DTEXHBMEJOWHCF-QWHCGFSZSA-N 0 1 276.405 2.531 40 30 CFEBMN CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N/O ZINC000102853912 375695841 /nfs/dbraw/zinc/69/58/41/375695841.db2.gz LPHDYKCTQHQVKE-ICFOKQHNSA-N 0 1 297.270 2.760 40 30 CFEBMN N=C(N)NN=C(c1ccccc1)c1ccc(Cl)cc1 ZINC000004758448 170012590 /nfs/dbraw/zinc/01/25/90/170012590.db2.gz DGYCGNBYYCUOGA-QGOAFFKASA-N 0 1 272.739 2.575 40 30 CFEBMN N#Cc1c(-c2ccco2)cc(-c2ccc(N)cc2)[nH]c1=O ZINC000008653403 170343938 /nfs/dbraw/zinc/34/39/38/170343938.db2.gz MCWZXFPSWAFDQC-UHFFFAOYSA-N 0 1 277.283 2.756 40 30 CFEBMN