smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(-c2n[n-]c(C(F)(F)F)n2)cc1 ZINC000072236787 343977015 /nfs/dbraw/zinc/97/70/15/343977015.db2.gz MTZFEDPOKWQSTB-UHFFFAOYSA-N -1 3 231.152 2.630 10 0 BFAEHM CCC(CC)Nc1nc(C)cc(C)c1C(=O)[O-] ZINC000037978256 168395739 /nfs/dbraw/zinc/39/57/39/168395739.db2.gz DRZCVOCHMRHSCH-UHFFFAOYSA-N -1 3 236.315 2.997 10 0 BFAEHM CCCC[C@@H](NO)c1ccc([O-])c(F)c1 ZINC000308745754 342866489 /nfs/dbraw/zinc/86/64/89/342866489.db2.gz APCOVSJZAZTCCW-SNVBAGLBSA-N -1 3 213.252 2.741 10 0 BFAEHM O=Cc1cc(Oc2ccccc2)ccc1[O-] ZINC000013481355 343090389 /nfs/dbraw/zinc/09/03/89/343090389.db2.gz QJPGNXTVPKAIOB-UHFFFAOYSA-N -1 3 214.220 2.997 10 0 BFAEHM CCCCN1Cc2ccccc2[C@H]1CC(=O)[O-] ZINC000165419759 343143496 /nfs/dbraw/zinc/14/34/96/343143496.db2.gz VOKNFSKZJCPWRP-CYBMUJFWSA-N -1 3 233.311 2.818 10 0 BFAEHM [O-]c1c(OC(F)F)cccc1OC(F)(F)F ZINC000309354548 343324608 /nfs/dbraw/zinc/32/46/08/343324608.db2.gz RVCNGNHCGNXKHU-UHFFFAOYSA-N -1 3 244.115 2.892 10 0 BFAEHM Cc1cc(C=O)c([O-])c([C@H]2C=CCC2)c1 ZINC000039105059 343384871 /nfs/dbraw/zinc/38/48/71/343384871.db2.gz ZKVQEIMVCREISE-JTQLQIEISA-N -1 3 202.253 2.947 10 0 BFAEHM CCC(CC)c1cc(=O)[n-]c(C2CC2)n1 ZINC000409427841 343802329 /nfs/dbraw/zinc/80/23/29/343802329.db2.gz CNQZDYBUZUCEFH-UHFFFAOYSA-N -1 3 206.289 2.963 10 0 BFAEHM CCCc1ccc(-c2cc(=O)[n-]c(C)n2)cc1 ZINC000233388250 343794337 /nfs/dbraw/zinc/79/43/37/343794337.db2.gz MNJROIMKXPTRQB-UHFFFAOYSA-N -1 3 228.295 2.698 10 0 BFAEHM Cc1nc([C@@H](C)c2ccccc2)cc(=O)[n-]1 ZINC000409428504 343803672 /nfs/dbraw/zinc/80/36/72/343803672.db2.gz GNAFEYRAPOOXDL-VIFPVBQESA-N -1 3 214.268 2.642 10 0 BFAEHM COC(=O)c1c(-c2cccs2)n[n-]c1C1CC1 ZINC000409438705 343844839 /nfs/dbraw/zinc/84/48/39/343844839.db2.gz FGBYWEXNUNUIPJ-UHFFFAOYSA-N -1 3 248.307 2.802 10 0 BFAEHM CC(=O)Nc1c(C)cc([O-])c(Cl)c1C ZINC000075623177 187277443 /nfs/dbraw/zinc/27/74/43/187277443.db2.gz TWQNRONTHPMNEN-UHFFFAOYSA-N -1 3 213.664 2.621 10 0 BFAEHM CCC[C@H]1C[C@@H]1NC(=O)c1c(C)cccc1[O-] ZINC000625943669 344577804 /nfs/dbraw/zinc/57/78/04/344577804.db2.gz WVTOBXOVJLPZGL-QWRGUYRKSA-N -1 3 233.311 2.619 10 0 BFAEHM CCOC(=O)c1cccc(C(F)(F)F)c1[O-] ZINC000044201072 344981907 /nfs/dbraw/zinc/98/19/07/344981907.db2.gz SQDWKHKDLULBNT-UHFFFAOYSA-N -1 3 234.173 2.588 10 0 BFAEHM [O-]c1ccc(Br)c(OC(F)F)c1 ZINC000238710975 345115594 /nfs/dbraw/zinc/11/55/94/345115594.db2.gz JIZHXZNARMOPHN-UHFFFAOYSA-N -1 3 239.015 2.756 10 0 BFAEHM [O-]c1cccc2sc(C(F)F)nc21 ZINC000238727034 345121422 /nfs/dbraw/zinc/12/14/22/345121422.db2.gz DVSPFWVDVZLRJH-UHFFFAOYSA-N -1 3 201.197 2.940 10 0 BFAEHM Cc1ccsc1-c1nc(=S)[n-]cc1F ZINC000235780629 345869865 /nfs/dbraw/zinc/86/98/65/345869865.db2.gz LEADSXVWZXMOOS-UHFFFAOYSA-N -1 3 226.301 2.941 10 0 BFAEHM Cc1cc(Cl)cc2nc[n-]c(=S)c12 ZINC000235796199 345904859 /nfs/dbraw/zinc/90/48/59/345904859.db2.gz CHQAXHRUBJSCTE-UHFFFAOYSA-N -1 3 210.689 2.880 10 0 BFAEHM CCNCc1occ([C@@H](C)CC)c1C(=O)[O-] ZINC000675051838 537962664 /nfs/dbraw/zinc/96/26/64/537962664.db2.gz VOQNGJQPHGPVLV-QMMMGPOBSA-N -1 3 225.288 2.601 10 0 BFAEHM O=C(NCC1CCC1)c1cc([S-])cs1 ZINC000236714389 346295847 /nfs/dbraw/zinc/29/58/47/346295847.db2.gz LELNCDJGHPOXEV-UHFFFAOYSA-N -1 3 227.354 2.567 10 0 BFAEHM O=c1[n-]c(=S)[nH]cc1CCCc1ccccc1 ZINC000059625225 347229012 /nfs/dbraw/zinc/22/90/12/347229012.db2.gz QHXCHKHHBXFKDF-UHFFFAOYSA-N -1 3 246.335 2.608 10 0 BFAEHM CC(=O)c1nc2c(ccc3ccccc23)[n-]1 ZINC000089195004 191020900 /nfs/dbraw/zinc/02/09/00/191020900.db2.gz QRORTQXULKBOMS-UHFFFAOYSA-N -1 3 210.236 2.919 10 0 BFAEHM Cc1ncc2c(c1[O-])CN(c1ccccc1)C2 ZINC000000005312 180178593 /nfs/dbraw/zinc/17/85/93/180178593.db2.gz RRBXFLXJZUWCTC-UHFFFAOYSA-N -1 3 226.279 2.616 10 0 BFAEHM CCOC(=O)c1nn[n-]c1[C@@H](CC)CC(C)C ZINC000725266541 538095575 /nfs/dbraw/zinc/09/55/75/538095575.db2.gz LKQVFAQWASQATO-VIFPVBQESA-N -1 3 239.319 2.521 10 0 BFAEHM CCOC(=O)c1[n-]nnc1[C@@H](CC)CC(C)C ZINC000725266541 538095577 /nfs/dbraw/zinc/09/55/77/538095577.db2.gz LKQVFAQWASQATO-VIFPVBQESA-N -1 3 239.319 2.521 10 0 BFAEHM CCOC(=O)c1n[n-]nc1[C@@H](CC)CC(C)C ZINC000725266541 538095581 /nfs/dbraw/zinc/09/55/81/538095581.db2.gz LKQVFAQWASQATO-VIFPVBQESA-N -1 3 239.319 2.521 10 0 BFAEHM CCOC(=O)c1nn[n-]c1[C@H](CC)CC(C)C ZINC000725266540 538095668 /nfs/dbraw/zinc/09/56/68/538095668.db2.gz LKQVFAQWASQATO-SECBINFHSA-N -1 3 239.319 2.521 10 0 BFAEHM CCOC(=O)c1[n-]nnc1[C@H](CC)CC(C)C ZINC000725266540 538095669 /nfs/dbraw/zinc/09/56/69/538095669.db2.gz LKQVFAQWASQATO-SECBINFHSA-N -1 3 239.319 2.521 10 0 BFAEHM CCOC(=O)c1n[n-]nc1[C@H](CC)CC(C)C ZINC000725266540 538095673 /nfs/dbraw/zinc/09/56/73/538095673.db2.gz LKQVFAQWASQATO-SECBINFHSA-N -1 3 239.319 2.521 10 0 BFAEHM CCCC(CCC)c1[n-]nnc1C(=O)OCC ZINC000725266510 538096071 /nfs/dbraw/zinc/09/60/71/538096071.db2.gz GJZDXYTVUHDWSI-UHFFFAOYSA-N -1 3 239.319 2.665 10 0 BFAEHM CCCC(CCC)c1nn[n-]c1C(=O)OCC ZINC000725266510 538096073 /nfs/dbraw/zinc/09/60/73/538096073.db2.gz GJZDXYTVUHDWSI-UHFFFAOYSA-N -1 3 239.319 2.665 10 0 BFAEHM CCCC(CCC)c1n[n-]nc1C(=O)OCC ZINC000725266510 538096074 /nfs/dbraw/zinc/09/60/74/538096074.db2.gz GJZDXYTVUHDWSI-UHFFFAOYSA-N -1 3 239.319 2.665 10 0 BFAEHM CC(C)c1ncc(Br)c(=S)[n-]1 ZINC000232742054 350666544 /nfs/dbraw/zinc/66/65/44/350666544.db2.gz NMOZGSNANQPZEU-UHFFFAOYSA-N -1 3 233.134 2.651 10 0 BFAEHM COc1ccc2nc(C(F)(F)F)c([O-])cc2c1 ZINC000725267414 538098467 /nfs/dbraw/zinc/09/84/67/538098467.db2.gz FQPGJDLQUVKQHI-UHFFFAOYSA-N -1 3 243.184 2.968 10 0 BFAEHM CC(=O)c1c([O-])ccc(C)c1Br ZINC000216569443 350777388 /nfs/dbraw/zinc/77/73/88/350777388.db2.gz MLPWFWIHLLLKBL-UHFFFAOYSA-N -1 3 229.073 2.666 10 0 BFAEHM CCc1ccc(Br)c(F)c1[O-] ZINC000307121218 351489543 /nfs/dbraw/zinc/48/95/43/351489543.db2.gz KNIUPLSPQKBPAB-UHFFFAOYSA-N -1 3 219.053 2.856 10 0 BFAEHM CC(=O)c1nc2cc(F)c(Cl)cc2[n-]1 ZINC000307308221 351949065 /nfs/dbraw/zinc/94/90/65/351949065.db2.gz NWWSTQMBOYNRGR-UHFFFAOYSA-N -1 3 212.611 2.558 10 0 BFAEHM CC[C@H]1CC[C@H](C)N(c2nc([O-])cs2)C1 ZINC000307522605 352636583 /nfs/dbraw/zinc/63/65/83/352636583.db2.gz CAWOOVSNCJGJPZ-IUCAKERBSA-N -1 3 226.345 2.864 10 0 BFAEHM C[C@H]1/C(=C(/F)C(=O)[O-])CCN1Cc1ccccc1 ZINC000307649094 352740618 /nfs/dbraw/zinc/74/06/18/352740618.db2.gz PMMITLIZZZBAMI-ZFEMDRMUSA-N -1 3 249.285 2.589 10 0 BFAEHM Cc1c([O-])ccc(C(=O)C2CCCC2)c1O ZINC000039098302 188282675 /nfs/dbraw/zinc/28/26/75/188282675.db2.gz RHMPCGYSCHFTPH-UHFFFAOYSA-N -1 3 220.268 2.779 10 0 BFAEHM Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H]32)c([O-])c1C ZINC000335777661 355403950 /nfs/dbraw/zinc/40/39/50/355403950.db2.gz QVLMSPXFZUNONN-WCQYABFASA-N -1 3 245.322 2.634 10 0 BFAEHM [O-]C(=Cc1cncs1)c1ccc(Cl)cn1 ZINC000166730634 355833223 /nfs/dbraw/zinc/83/32/23/355833223.db2.gz AMRCXGCDOLZHQW-UHFFFAOYSA-N -1 3 238.699 2.617 10 0 BFAEHM NN=c1[n-]c(-c2cc3ccccc3o2)cs1 ZINC000040537922 358238991 /nfs/dbraw/zinc/23/89/91/358238991.db2.gz ZCMDYUMDQPLTLZ-UHFFFAOYSA-N -1 3 231.280 2.842 10 0 BFAEHM Cc1ncc2c(c1[O-])[C@@H](c1ccccc1)OC2 ZINC000584604278 358263015 /nfs/dbraw/zinc/26/30/15/358263015.db2.gz UPNXPZDKDPGODB-CQSZACIVSA-N -1 3 227.263 2.715 10 0 BFAEHM CC(C)(C(=O)[O-])[C@H](N)c1ccc(Cl)s1 ZINC000238104947 360562213 /nfs/dbraw/zinc/56/22/13/360562213.db2.gz MAQWWHFTVVGMSC-SSDOTTSWSA-N -1 3 233.720 2.512 10 0 BFAEHM Nc1cc(Br)c([O-])c2ccccc12 ZINC000199317064 368397857 /nfs/dbraw/zinc/39/78/57/368397857.db2.gz INEGSARAGNXZKU-UHFFFAOYSA-N -1 3 238.084 2.890 10 0 BFAEHM C[C@@H]([N-]c1nsnc1Cl)C(F)(F)F ZINC000306745346 372064341 /nfs/dbraw/zinc/06/43/41/372064341.db2.gz CQGMWRPIOQXLBL-UWTATZPHSA-N -1 3 231.630 2.554 10 0 BFAEHM O=C(c1ccccc1[O-])N1C[C@H]2CCCCC[C@H]21 ZINC000378072790 182680845 /nfs/dbraw/zinc/68/08/45/182680845.db2.gz DHOKDIHHMVEQBD-DGCLKSJQSA-N -1 3 245.322 2.797 10 0 BFAEHM CCCC[C@H]1OC(=O)c2ccc([O-])cc21 ZINC000208121212 169015036 /nfs/dbraw/zinc/01/50/36/169015036.db2.gz QWUKGYMMZPJSKL-LLVKDONJSA-N -1 3 206.241 2.794 10 0 BFAEHM [O-]c1cc(-c2ccc(CO)cc2)ccc1F ZINC000065340751 183161312 /nfs/dbraw/zinc/16/13/12/183161312.db2.gz GITXAJDXFUNBOL-UHFFFAOYSA-N -1 3 218.227 2.691 10 0 BFAEHM [O-]c1ccc(C2CCOCC2)cc1Cl ZINC000142516573 183269591 /nfs/dbraw/zinc/26/95/91/183269591.db2.gz CFUJELSQEDCPFP-UHFFFAOYSA-N -1 3 212.676 2.940 10 0 BFAEHM [O-]c1cc(F)cc(-c2ccccc2O)c1 ZINC000065339957 183258905 /nfs/dbraw/zinc/25/89/05/183258905.db2.gz XZYQEDWXGSCISQ-UHFFFAOYSA-N -1 3 204.200 2.904 10 0 BFAEHM [O-]c1ccc2nc(-c3ccncc3)oc2c1 ZINC000058007208 183285548 /nfs/dbraw/zinc/28/55/48/183285548.db2.gz BSCMAEQSIXXJGY-UHFFFAOYSA-N -1 3 212.208 2.595 10 0 BFAEHM [O-]c1ccc(F)cc1-c1ccccc1O ZINC000041661153 183298117 /nfs/dbraw/zinc/29/81/17/183298117.db2.gz ATAOTCXHGJDVKE-UHFFFAOYSA-N -1 3 204.200 2.904 10 0 BFAEHM [O-]c1ccccc1-c1nc(CC(F)(F)F)no1 ZINC000111689220 183300755 /nfs/dbraw/zinc/30/07/55/183300755.db2.gz SPHZHMGHXSBHFR-UHFFFAOYSA-N -1 3 244.172 2.547 10 0 BFAEHM CCOc1c(F)ccc(OC(F)F)c1[O-] ZINC000575655018 384317427 /nfs/dbraw/zinc/31/74/27/384317427.db2.gz GSUIWDCCBXEYMH-UHFFFAOYSA-N -1 3 222.162 2.531 10 0 BFAEHM COC(=O)c1cc([O-])c2cccc(Cl)c2c1 ZINC000082319720 384665727 /nfs/dbraw/zinc/66/57/27/384665727.db2.gz KVGWWTHPCSVNDM-UHFFFAOYSA-N -1 3 236.654 2.985 10 0 BFAEHM Cc1ccc([C@H](C)NC(=O)c2cccc([O-])c2)o1 ZINC000042230020 384634404 /nfs/dbraw/zinc/63/44/04/384634404.db2.gz RMPJOAAJKODATC-JTQLQIEISA-N -1 3 245.278 2.785 10 0 BFAEHM COC[C@@H]1CCCN1c1cccc([O-])c1Cl ZINC000145846271 384785962 /nfs/dbraw/zinc/78/59/62/384785962.db2.gz LEKIGXUQKLGJHC-VIFPVBQESA-N -1 3 241.718 2.661 10 0 BFAEHM CCc1cc(C(F)(F)F)c([O-])cc1N ZINC000575724851 384907449 /nfs/dbraw/zinc/90/74/49/384907449.db2.gz FBZJVFFTRCDRLZ-UHFFFAOYSA-N -1 3 205.179 2.556 10 0 BFAEHM CCOc1cc(C(C)=O)c(C(F)F)cc1[O-] ZINC000575667429 387316733 /nfs/dbraw/zinc/31/67/33/387316733.db2.gz OYCQHTRUQQIUNS-UHFFFAOYSA-N -1 3 230.210 2.931 10 0 BFAEHM C[C@H](c1o[n-]c(=N)c1Cl)C1CCC1 ZINC000575502372 387356506 /nfs/dbraw/zinc/35/65/06/387356506.db2.gz WDFAFSCKQQRFGX-YFKPBYRVSA-N -1 3 200.669 2.644 10 0 BFAEHM CSc1cc(O)cc(Br)c1[O-] ZINC000575687238 387373438 /nfs/dbraw/zinc/37/34/38/387373438.db2.gz UCCRINHJMTXRSQ-UHFFFAOYSA-N -1 3 235.102 2.582 10 0 BFAEHM CSc1c([O-])c(Br)ccc1O ZINC000575686286 387374784 /nfs/dbraw/zinc/37/47/84/387374784.db2.gz LBCNYFUELUVXRD-UHFFFAOYSA-N -1 3 235.102 2.582 10 0 BFAEHM CC(=O)c1cc([O-])c(C(F)F)cc1C ZINC000575667897 387323418 /nfs/dbraw/zinc/32/34/18/387323418.db2.gz HDYSWQLOJYASMY-UHFFFAOYSA-N -1 3 200.184 2.841 10 0 BFAEHM O=C(c1ccccc1[O-])N1CCC12CCCCC2 ZINC000372967166 387336630 /nfs/dbraw/zinc/33/66/30/387336630.db2.gz LXWAYXMWQQGCPT-UHFFFAOYSA-N -1 3 245.322 2.941 10 0 BFAEHM CCOc1cc([O-])c(CC)cc1C(C)=O ZINC000575696048 387396054 /nfs/dbraw/zinc/39/60/54/387396054.db2.gz LAUWQIMFSCOMQB-UHFFFAOYSA-N -1 3 208.257 2.556 10 0 BFAEHM CCOC(=O)c1cc(Cl)cc([O-])c1C ZINC000575699527 387403759 /nfs/dbraw/zinc/40/37/59/387403759.db2.gz AYJLENHAZKLUSB-UHFFFAOYSA-N -1 3 214.648 2.531 10 0 BFAEHM CCOC(=O)c1cc([O-])c(Cl)cc1CC ZINC000575700842 387403858 /nfs/dbraw/zinc/40/38/58/387403858.db2.gz SABZNUVGIACCLS-UHFFFAOYSA-N -1 3 228.675 2.785 10 0 BFAEHM CCOC(=O)c1c(C)cc([O-])cc1Cl ZINC000575699763 387404087 /nfs/dbraw/zinc/40/40/87/387404087.db2.gz CYVCQBHONUQNNP-UHFFFAOYSA-N -1 3 214.648 2.531 10 0 BFAEHM Cc1ccc(OC(F)(F)F)c(F)c1[O-] ZINC000575711355 387415252 /nfs/dbraw/zinc/41/52/52/387415252.db2.gz SBEYJYRZPYRHSG-UHFFFAOYSA-N -1 3 210.126 2.738 10 0 BFAEHM O=C1[N-]c2cc(Oc3ccccc3)ccc2C1=O ZINC000038875750 387485506 /nfs/dbraw/zinc/48/55/06/387485506.db2.gz KJRFDFQYKHLWCA-UHFFFAOYSA-N -1 3 239.230 2.614 10 0 BFAEHM CC(=O)c1cc2cc([O-])c(C(C)=O)cc2o1 ZINC000039213162 387488518 /nfs/dbraw/zinc/48/85/18/387488518.db2.gz SXXMELWETWHWFW-UHFFFAOYSA-N -1 3 218.208 2.544 10 0 BFAEHM O=C(c1cccc([O-])c1)N1CCC12CCCCC2 ZINC000376429595 387630196 /nfs/dbraw/zinc/63/01/96/387630196.db2.gz VAFLDDUTGNYJPQ-UHFFFAOYSA-N -1 3 245.322 2.941 10 0 BFAEHM CCc1cc([O-])c(OC(F)F)cc1C(C)=O ZINC000575653612 387895849 /nfs/dbraw/zinc/89/58/49/387895849.db2.gz LCZIFQVLHMICNK-UHFFFAOYSA-N -1 3 230.210 2.759 10 0 BFAEHM CCN1CCCc2cc(N=O)c([O-])cc21 ZINC000038293278 132318727 /nfs/dbraw/zinc/31/87/27/132318727.db2.gz OGDYXNAJDNNIEV-UHFFFAOYSA-N -1 3 206.245 2.563 10 0 BFAEHM C[C@H](NC(=O)c1cccc([O-])c1)c1cccs1 ZINC000035132774 398081158 /nfs/dbraw/zinc/08/11/58/398081158.db2.gz VINQHSHCWSLYOW-VIFPVBQESA-N -1 3 247.319 2.945 10 0 BFAEHM CC(C)c1c(N)nc([C@H]2CCC[C@H](C)C2)[n-]c1=O ZINC000104163621 167553991 /nfs/dbraw/zinc/55/39/91/167553991.db2.gz ULSCNSSCPFNTPZ-UWVGGRQHSA-N -1 3 249.358 2.769 10 0 BFAEHM CCN[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC000037181735 170137739 /nfs/dbraw/zinc/13/77/39/170137739.db2.gz QCGUOHHFYOQHDN-SECBINFHSA-N -1 3 248.109 2.729 10 0 BFAEHM CCc1c(C)nc(-c2cc(F)ccc2C)[n-]c1=O ZINC000052138366 171741037 /nfs/dbraw/zinc/74/10/37/171741037.db2.gz DCGBUPHISCXRKC-UHFFFAOYSA-N -1 3 246.285 2.755 10 0 BFAEHM COc1ccccc1-c1[n-][nH]c2cccc(=O)c1-2 ZINC000089195804 175311193 /nfs/dbraw/zinc/31/11/93/175311193.db2.gz HVZYYWCBJKADGG-UHFFFAOYSA-N -1 3 240.262 2.944 10 0 BFAEHM COc1ccccc1-c1n[nH]c2cccc([O-])c21 ZINC000089195804 175311195 /nfs/dbraw/zinc/31/11/95/175311195.db2.gz HVZYYWCBJKADGG-UHFFFAOYSA-N -1 3 240.262 2.944 10 0 BFAEHM C[C@@H]1CCC[C@@H](c2nc(C3CC3)cc(=O)[n-]2)C1 ZINC000104069008 176125992 /nfs/dbraw/zinc/12/59/92/176125992.db2.gz MLXQOQRRUUJLJD-MWLCHTKSSA-N -1 3 232.327 2.941 10 0 BFAEHM C[C@H]1CCCC[C@H]1NC(=O)c1ccc([O-])cc1 ZINC000019839693 177087837 /nfs/dbraw/zinc/08/78/37/177087837.db2.gz VVWDTLXZTNIHEO-GXFFZTMASA-N -1 3 233.311 2.701 10 0 BFAEHM C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1cccc([O-])c1 ZINC000019840263 177136048 /nfs/dbraw/zinc/13/60/48/177136048.db2.gz GHATYPAGVHVCCS-WDMOLILDSA-N -1 3 247.338 2.947 10 0 BFAEHM CC(C)[C@H](C)N1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000087616249 487671690 /nfs/dbraw/zinc/67/16/90/487671690.db2.gz CCCQIVREJVGEOA-SMDDNHRTSA-N -1 3 247.338 2.715 10 0 BFAEHM CCC/C=C1/OC(=O)c2cccc([O-])c21 ZINC000070455392 560047273 /nfs/dbraw/zinc/04/72/73/560047273.db2.gz FCZPMYNMCGYTCA-JXMROGBWSA-N -1 3 204.225 2.704 10 0 biogenic,in-vitro BFAEHM O=C([O-])c1cc(CNC/C=C\C2CC2)cs1 ZINC000689079083 976207447 /nfs/dbraw/zinc/20/74/47/976207447.db2.gz SFJXSJZSUYUWRT-UPHRSURJSA-N -1 3 237.324 2.502 10 0 BFAEHM CC1(C)CN(Cc2ccoc2C(=O)[O-])C1(C)C ZINC000690240196 976281896 /nfs/dbraw/zinc/28/18/96/976281896.db2.gz JUBFHZSSOFTGJB-UHFFFAOYSA-N -1 3 237.299 2.598 10 0 BFAEHM COc1cccc2nc(C(F)F)c([O-])cc21 ZINC000685963728 538910424 /nfs/dbraw/zinc/91/04/24/538910424.db2.gz WFWAMOIWDYCGLB-UHFFFAOYSA-N -1 3 225.194 2.887 10 0 BFAEHM CCC(CC)(c1ccccc1)c1nccc(=O)[n-]1 ZINC000062783302 168332661 /nfs/dbraw/zinc/33/26/61/168332661.db2.gz QVLDOQZQSTWXDV-UHFFFAOYSA-N -1 3 242.322 2.876 10 0 BFAEHM Cc1ccc(-c2nc(C)c(C)c(=O)[n-]2)cc1F ZINC000037947650 178333357 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ZINC000235800827 345916559 /nfs/dbraw/zinc/91/65/59/345916559.db2.gz CUMVOWVGOTYWST-UHFFFAOYSA-N -1 3 210.689 2.880 10 0 BFAEHM S=c1[n-]c2c(o1)CN(Cc1ccccc1)CC2 ZINC000236574388 346251598 /nfs/dbraw/zinc/25/15/98/346251598.db2.gz ZBHCPDIAFAUKKC-UHFFFAOYSA-N -1 3 246.335 2.522 10 0 BFAEHM Cc1cccc(C)c1C1CC(=O)C=C([O-])C1 ZINC000102929892 179032810 /nfs/dbraw/zinc/03/28/10/179032810.db2.gz YBWQRPSSVLQIRT-UHFFFAOYSA-N -1 3 216.280 2.709 10 0 BFAEHM O=C1CCCc2cc(Br)cc([O-])c21 ZINC000149919967 346506720 /nfs/dbraw/zinc/50/67/20/346506720.db2.gz WPHHCWKEAJKAAD-UHFFFAOYSA-N -1 3 241.084 2.674 10 0 BFAEHM Cc1cccc(N2Cc3cnc(C)c([O-])c3C2)c1 ZINC000196799677 179123768 /nfs/dbraw/zinc/12/37/68/179123768.db2.gz IORVPEQOQDWQNM-UHFFFAOYSA-N -1 3 240.306 2.924 10 0 BFAEHM CCC(C)(C)c1noc2[n-]c(C)cc(=O)c21 ZINC000669384508 538017464 /nfs/dbraw/zinc/01/74/64/538017464.db2.gz XGNOYSNLXYDQJZ-UHFFFAOYSA-N -1 3 220.272 2.924 10 0 BFAEHM COC(=O)c1c(C(C)C)n[n-]c1-c1ccco1 ZINC000409439949 350482610 /nfs/dbraw/zinc/48/26/10/350482610.db2.gz LBPFNMKNNUWIAZ-UHFFFAOYSA-N -1 3 234.255 2.580 10 0 BFAEHM COC(=O)c1c(-c2ccco2)n[n-]c1C(C)C ZINC000409439949 350482616 /nfs/dbraw/zinc/48/26/16/350482616.db2.gz LBPFNMKNNUWIAZ-UHFFFAOYSA-N -1 3 234.255 2.580 10 0 BFAEHM c1ccc(C2CCC(c3nnn[n-]3)CC2)cc1 ZINC000095182852 350656227 /nfs/dbraw/zinc/65/62/27/350656227.db2.gz RMNPTHZZTYVLCJ-UHFFFAOYSA-N -1 3 228.299 2.641 10 0 BFAEHM c1ccc(C2CCC(c3nn[n-]n3)CC2)cc1 ZINC000095182852 350656231 /nfs/dbraw/zinc/65/62/31/350656231.db2.gz RMNPTHZZTYVLCJ-UHFFFAOYSA-N -1 3 228.299 2.641 10 0 BFAEHM CC[C@H](C)[C@H](C)n1ccc(=O)[n-]c1=S ZINC000052313078 350979636 /nfs/dbraw/zinc/97/96/36/350979636.db2.gz HZOGSGDGDPKAAT-YUMQZZPRSA-N -1 3 212.318 2.513 10 0 BFAEHM Cc1cc(=S)n(-c2ccccc2C)[n-]1 ZINC000052305067 350983081 /nfs/dbraw/zinc/98/30/81/350983081.db2.gz BZYBAANYILZJIB-UHFFFAOYSA-N -1 3 204.298 2.778 10 0 BFAEHM C[C@H]1CCCC[C@H]1N(C)c1nc([O-])cs1 ZINC000306858028 351184443 /nfs/dbraw/zinc/18/44/43/351184443.db2.gz BUFZWKAISVRDAY-DTWKUNHWSA-N -1 3 226.345 2.864 10 0 BFAEHM CCOC(=O)c1c([O-])cc(Cl)cc1Cl ZINC000307026904 351435341 /nfs/dbraw/zinc/43/53/41/351435341.db2.gz LBKUDFSWCDMMJM-UHFFFAOYSA-N -1 3 235.066 2.876 10 0 BFAEHM Nc1cc(OC(F)(F)F)cc([O-])c1Cl ZINC000307167207 351536924 /nfs/dbraw/zinc/53/69/24/351536924.db2.gz QYKNTMOCODGHNU-UHFFFAOYSA-N -1 3 227.569 2.526 10 0 BFAEHM CCCCC1CC(c2cc(=O)[n-]cn2)C1 ZINC000606302196 351556891 /nfs/dbraw/zinc/55/68/91/351556891.db2.gz AABXIFRRTOVXMH-UHFFFAOYSA-N -1 3 206.289 2.866 10 0 BFAEHM CC1(C)C[C@H]1c1noc(-c2ccccc2[O-])n1 ZINC000230996207 191139409 /nfs/dbraw/zinc/13/94/09/191139409.db2.gz MODRDIHFXOFHBI-VIFPVBQESA-N -1 3 230.267 2.956 10 0 BFAEHM Nc1ccc([O-])c(Cl)c1OC(F)(F)F ZINC000307531189 352638419 /nfs/dbraw/zinc/63/84/19/352638419.db2.gz TWHZYYKOBIHDGX-UHFFFAOYSA-N -1 3 227.569 2.526 10 0 BFAEHM CC[C@@H](NO)c1cc([O-])ccc1Br ZINC000306273273 353001160 /nfs/dbraw/zinc/00/11/60/353001160.db2.gz 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2.772 10 0 BFAEHM CC(C)[S@@](=O)Nc1ccc(Cl)cc1[O-] ZINC000306610523 360615959 /nfs/dbraw/zinc/61/59/59/360615959.db2.gz AMBUAOYNIHNSIY-CQSZACIVSA-N -1 3 233.720 2.530 10 0 BFAEHM [O-]c1cnc(OC(F)(F)F)c(C(F)F)c1 ZINC000238670079 361175166 /nfs/dbraw/zinc/17/51/66/361175166.db2.gz KIKBLRSADGOSNV-UHFFFAOYSA-N -1 3 229.104 2.623 10 0 BFAEHM [O-]c1cccc2sc(OC(F)F)nc21 ZINC000238727056 361372381 /nfs/dbraw/zinc/37/23/81/361372381.db2.gz FEHXTHJGJVUWLO-UHFFFAOYSA-N -1 3 217.196 2.603 10 0 BFAEHM CCCc1noc2[n-]c(C3CC3)cc(=O)c12 ZINC000669384239 541437553 /nfs/dbraw/zinc/43/75/53/541437553.db2.gz QPGZJXNQYIFNCU-UHFFFAOYSA-N -1 3 218.256 2.758 10 0 BFAEHM C[C@H](Oc1ncc([O-])cc1Cl)C(F)(F)F ZINC000113665278 368900691 /nfs/dbraw/zinc/90/06/91/368900691.db2.gz UMSMCVRZFPMFCF-BYPYZUCNSA-N -1 3 241.596 2.770 10 0 BFAEHM CCCCc1noc(-c2cccc(OC)c2[O-])n1 ZINC000093080686 169029872 /nfs/dbraw/zinc/02/98/72/169029872.db2.gz LZAUNEWYQJVTPD-UHFFFAOYSA-N -1 3 248.282 2.793 10 0 BFAEHM [O-]c1cc(CO)ccc1Oc1ccccc1 ZINC000028871024 183166577 /nfs/dbraw/zinc/16/65/77/183166577.db2.gz DWVPTXDBSKDMCY-UHFFFAOYSA-N -1 3 216.236 2.677 10 0 BFAEHM [O-]c1cc(O)ccc1-c1nc2ccc(O)cc2o1 ZINC000013583594 183266348 /nfs/dbraw/zinc/26/63/48/183266348.db2.gz FLDXQSCXJKEXJF-UHFFFAOYSA-N -1 3 243.218 2.612 10 0 in-vivo BFAEHM [O-]c1cc(O)ccc1Oc1ccccc1 ZINC000034112267 183277424 /nfs/dbraw/zinc/27/74/24/183277424.db2.gz IDPOZILHKJQLHC-UHFFFAOYSA-N -1 3 202.209 2.890 10 0 BFAEHM [O-]c1ccccc1-c1cnc(Cl)cn1 ZINC000066352075 183299156 /nfs/dbraw/zinc/29/91/56/183299156.db2.gz FNHUZEPKSGVSQG-UHFFFAOYSA-N -1 3 206.632 2.503 10 0 BFAEHM [O-]c1cnc(OCC2CC(F)(F)C2)c(Cl)c1 ZINC000097758471 183304887 /nfs/dbraw/zinc/30/48/87/183304887.db2.gz JIOXMAZFIGBLLA-UHFFFAOYSA-N -1 3 249.644 2.865 10 0 BFAEHM CCCc1noc(-c2cccc(C)c2[O-])n1 ZINC000082644451 169600640 /nfs/dbraw/zinc/60/06/40/169600640.db2.gz XONPREUZZOMOPY-UHFFFAOYSA-N -1 3 218.256 2.703 10 0 BFAEHM O=C1[N-]c2c(cc3ccccc3c2Cl)C1=O ZINC000038644187 384090996 /nfs/dbraw/zinc/09/09/96/384090996.db2.gz WVMGTTTWIITCGU-UHFFFAOYSA-N -1 3 231.638 2.628 10 0 BFAEHM CCOc1cc([O-])c(OC(F)F)cc1C(C)=O ZINC000575657266 384386815 /nfs/dbraw/zinc/38/68/15/384386815.db2.gz RNQGYADBBUETQL-UHFFFAOYSA-N -1 3 246.209 2.595 10 0 BFAEHM CSc1c([O-])cc(O)cc1Br ZINC000575686275 384582018 /nfs/dbraw/zinc/58/20/18/384582018.db2.gz KWVWXRPPJGWPTQ-UHFFFAOYSA-N -1 3 235.102 2.582 10 0 BFAEHM Cc1cc([O-])c(OC(F)(F)F)c(F)c1 ZINC000575710450 384830579 /nfs/dbraw/zinc/83/05/79/384830579.db2.gz HUBTTYNJRGJRHW-UHFFFAOYSA-N -1 3 210.126 2.738 10 0 BFAEHM C[C@H]1CC[C@H](c2nc(-c3ccc([O-])cc3)no2)O1 ZINC000127818201 384976036 /nfs/dbraw/zinc/97/60/36/384976036.db2.gz FOMBZTANMXMNMX-GZMMTYOYSA-N -1 3 246.266 2.682 10 0 BFAEHM O=Cc1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065341773 385100191 /nfs/dbraw/zinc/10/01/91/385100191.db2.gz VAQXCJVUNIEPPU-UHFFFAOYSA-N -1 3 226.231 2.684 10 0 BFAEHM CCOc1cc(F)cc(OC(F)F)c1[O-] ZINC000575657855 387043573 /nfs/dbraw/zinc/04/35/73/387043573.db2.gz ZYFQKTKQMNYJLF-UHFFFAOYSA-N -1 3 222.162 2.531 10 0 BFAEHM COc1c(Cl)cc([O-])cc1Br ZINC000575675930 387357662 /nfs/dbraw/zinc/35/76/62/387357662.db2.gz NTYFLJHOWPAWFN-UHFFFAOYSA-N -1 3 237.480 2.817 10 0 BFAEHM CSc1cc(O)cc([O-])c1Br ZINC000575686787 387373695 /nfs/dbraw/zinc/37/36/95/387373695.db2.gz PJCKOXVIFXJGAZ-UHFFFAOYSA-N -1 3 235.102 2.582 10 0 BFAEHM CC(=O)c1c(C)cc(C(F)F)cc1[O-] ZINC000575669462 387329871 /nfs/dbraw/zinc/32/98/71/387329871.db2.gz WKNDUWKENCYEGE-UHFFFAOYSA-N -1 3 200.184 2.841 10 0 BFAEHM Nc1ccc(OC(F)F)c(C(F)(F)F)c1[O-] ZINC000575723847 387448042 /nfs/dbraw/zinc/44/80/42/387448042.db2.gz ZYKHFLODVPELDP-UHFFFAOYSA-N -1 3 243.131 2.595 10 0 BFAEHM CCOC(=O)c1cc(CC)c([O-])cc1Cl ZINC000575700740 387403314 /nfs/dbraw/zinc/40/33/14/387403314.db2.gz QPNUJHWOZRHSTQ-UHFFFAOYSA-N -1 3 228.675 2.785 10 0 BFAEHM CCOC(=O)c1c(CC)ccc([O-])c1Cl ZINC000575699918 387403639 /nfs/dbraw/zinc/40/36/39/387403639.db2.gz HMVLENPHLAPCJC-UHFFFAOYSA-N -1 3 228.675 2.785 10 0 BFAEHM CCOC(=O)c1cc([O-])cc(Cl)c1CC ZINC000575699564 387404225 /nfs/dbraw/zinc/40/42/25/387404225.db2.gz FXZYECVCMIONLH-UHFFFAOYSA-N -1 3 228.675 2.785 10 0 BFAEHM CC(=O)c1cc2cc(C(C)=O)c([O-])cc2o1 ZINC000005167562 166450228 /nfs/dbraw/zinc/45/02/28/166450228.db2.gz FOXRXAILTBHLQA-UHFFFAOYSA-N -1 3 218.208 2.544 10 0 BFAEHM CC[C@@H]1CCCCN1Cc1ncccc1C(=O)[O-] ZINC000062182884 411182782 /nfs/dbraw/zinc/18/27/82/411182782.db2.gz OWXHWPHXPSPGGI-LLVKDONJSA-N -1 3 248.326 2.544 10 0 BFAEHM Cc1[n-]n(Cc2cccc(C)c2)c(=O)c1C(C)C ZINC000103893701 168134470 /nfs/dbraw/zinc/13/44/70/168134470.db2.gz BDAGKEYDGAGJST-CQSZACIVSA-N -1 3 244.338 2.985 10 0 BFAEHM CCOC(=O)c1cc([O-])c2ccc(F)cc2c1 ZINC000095937707 170293003 /nfs/dbraw/zinc/29/30/03/170293003.db2.gz YMYNYRCDMVXNMB-UHFFFAOYSA-N -1 3 234.226 2.861 10 0 BFAEHM CCO[N-]C(=O)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1 ZINC000076956606 170466946 /nfs/dbraw/zinc/46/69/46/170466946.db2.gz FRVWRWLHTSRALN-UONOGXRCSA-N -1 3 247.338 2.981 10 0 BFAEHM CN(C(=O)OC(C)(C)C)c1ccccc1[O-] ZINC000082291040 172325238 /nfs/dbraw/zinc/32/52/38/172325238.db2.gz KJOJWSHLPKNUAO-UHFFFAOYSA-N -1 3 223.272 2.764 10 0 BFAEHM CN1CCCC[C@H]1c1cccc(C(=O)[O-])c1 ZINC000075906798 173009098 /nfs/dbraw/zinc/00/90/98/173009098.db2.gz WJAWDNQRGUSNCR-LBPRGKRZSA-N -1 3 219.284 2.542 10 0 BFAEHM COc1ccc(-c2ccc(F)cc2[O-])cc1O ZINC000065342428 175033700 /nfs/dbraw/zinc/03/37/00/175033700.db2.gz IJYNBWBUHGJXHE-UHFFFAOYSA-N -1 3 234.226 2.913 10 0 BFAEHM COc1ccc(-c2nc(C(C)C)cc(=O)[n-]2)cc1 ZINC000036755196 175038486 /nfs/dbraw/zinc/03/84/86/175038486.db2.gz KMFDNBZPAIDAHA-UHFFFAOYSA-N -1 3 244.294 2.569 10 0 BFAEHM C[C@@H]1CCC[C@@H](C)N1Cc1ncccc1C(=O)[O-] ZINC000062182907 176116148 /nfs/dbraw/zinc/11/61/48/176116148.db2.gz VXZQLPOPAHXWFS-GHMZBOCLSA-N -1 3 248.326 2.543 10 0 BFAEHM C[C@@H]1CCC[C@H](c2nc(C3CC3)cc(=O)[n-]2)C1 ZINC000104069000 176146720 /nfs/dbraw/zinc/14/67/20/176146720.db2.gz MLXQOQRRUUJLJD-KOLCDFICSA-N -1 3 232.327 2.941 10 0 BFAEHM C[C@H]1CCCC[C@H]1CNC(=O)c1ccc([O-])cc1 ZINC000042869279 177086288 /nfs/dbraw/zinc/08/62/88/177086288.db2.gz BWPOBGCKXJVIGR-AAEUAGOBSA-N -1 3 247.338 2.948 10 0 BFAEHM CC(C)[C@@H](C)N1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000087616248 487671570 /nfs/dbraw/zinc/67/15/70/487671570.db2.gz CCCQIVREJVGEOA-BXUZGUMPSA-N -1 3 247.338 2.715 10 0 BFAEHM C[C@H]1CC[C@@H](c2nc(-c3ccc([O-])cc3)no2)O1 ZINC000127818592 324789098 /nfs/dbraw/zinc/78/90/98/324789098.db2.gz FOMBZTANMXMNMX-KWQFWETISA-N -1 3 246.266 2.682 10 0 BFAEHM Cc1oc2ccc(C(F)(F)F)cc2c1[O-] ZINC000757175870 582553406 /nfs/dbraw/zinc/55/34/06/582553406.db2.gz ZRBHDDHDKLXJAV-YFKPBYRVSA-N -1 3 216.158 2.669 10 0 BFAEHM O=c1nc(-c2ccsc2)cc(C(F)(F)F)[n-]1 ZINC000228758309 527496536 /nfs/dbraw/zinc/49/65/36/527496536.db2.gz LPJOWRDHQIFOCG-UHFFFAOYSA-N -1 3 246.213 2.517 10 0 BFAEHM O=Cc1cc2c(cc1[O-])[nH]c1ccccc12 ZINC000003641064 571683200 /nfs/dbraw/zinc/68/32/00/571683200.db2.gz NEAHWGSQUXSRNW-UHFFFAOYSA-N -1 3 211.220 2.839 10 0 endogenous,in-man BFAEHM CC[C@H]1SCCS[C@H]1c1nc(Cl)n[n-]1 ZINC000228193554 398136885 /nfs/dbraw/zinc/13/68/85/398136885.db2.gz KNKNQXAWSZTRJG-PHDIDXHHSA-N -1 3 249.792 2.758 10 0 BFAEHM COc1ccc2cc([O-])c(C(F)F)nc2c1 ZINC000685963510 538910055 /nfs/dbraw/zinc/91/00/55/538910055.db2.gz QTGZTCXQEGDXSZ-UHFFFAOYSA-N -1 3 225.194 2.887 10 0 BFAEHM Cc1ccc(-c2cc(=O)[n-]c(C(C)C)n2)cc1 ZINC000045957085 178318007 /nfs/dbraw/zinc/31/80/07/178318007.db2.gz JEMLWSXJYNTDKL-UHFFFAOYSA-N -1 3 228.295 2.869 10 0 BFAEHM Nc1cccc(/C=C/c2ccc([O-])cc2)n1 ZINC000149938175 342794527 /nfs/dbraw/zinc/79/45/27/342794527.db2.gz LOHVGTALVAZTLI-QPJJXVBHSA-N -1 3 212.252 2.540 10 0 BFAEHM CCSc1c2ccc(N)cc2oc1C(=O)[O-] ZINC000584881996 343083309 /nfs/dbraw/zinc/08/33/09/343083309.db2.gz WGHQWMXTRJXORE-UHFFFAOYSA-N -1 3 237.280 2.825 10 0 BFAEHM CCOC(=O)c1ccc(-c2ccncc2[O-])cc1 ZINC000202488511 343429021 /nfs/dbraw/zinc/42/90/21/343429021.db2.gz OGLGSUJXQLZRNP-UHFFFAOYSA-N -1 3 243.262 2.631 10 0 BFAEHM C=CC(=O)Nc1cc([O-])cc(C(F)(F)F)c1 ZINC000079019659 187262781 /nfs/dbraw/zinc/26/27/81/187262781.db2.gz OVHVMSFNKNDOPO-UHFFFAOYSA-N -1 3 231.173 2.536 10 0 BFAEHM Cc1ccc(-c2n[n-]c(C(F)(F)F)n2)cc1 ZINC000072236810 343521193 /nfs/dbraw/zinc/52/11/93/343521193.db2.gz BWENAPCOUZFQNW-UHFFFAOYSA-N -1 3 227.189 2.799 10 0 BFAEHM CC(C)C[C@H](C)N(C)Cc1ccoc1C(=O)[O-] ZINC000042585496 187266425 /nfs/dbraw/zinc/26/64/25/187266425.db2.gz BILBTLAJLWWJGY-JTQLQIEISA-N -1 3 239.315 2.844 10 0 BFAEHM Cc1nc([C@H](C)c2ccccc2)cc(=O)[n-]1 ZINC000409428503 343803748 /nfs/dbraw/zinc/80/37/48/343803748.db2.gz GNAFEYRAPOOXDL-SECBINFHSA-N -1 3 214.268 2.642 10 0 BFAEHM Cc1nc(C)c(-c2cc(=O)[n-]c(C3CC3)n2)s1 ZINC000409429154 343804746 /nfs/dbraw/zinc/80/47/46/343804746.db2.gz IGZGBHUZGGRDSJ-UHFFFAOYSA-N -1 3 247.323 2.800 10 0 BFAEHM COC(=O)c1c(CC(C)C)n[n-]c1C1CCC1 ZINC000409441598 343860070 /nfs/dbraw/zinc/86/00/70/343860070.db2.gz RZAWYSOGUIXRCX-UHFFFAOYSA-N -1 3 236.315 2.662 10 0 BFAEHM COC(=O)c1c(CC(C)C)[n-]nc1C1CCC1 ZINC000409441598 343860071 /nfs/dbraw/zinc/86/00/71/343860071.db2.gz RZAWYSOGUIXRCX-UHFFFAOYSA-N -1 3 236.315 2.662 10 0 BFAEHM CC1(C)CCC([O-])=C(C(=O)C(F)(F)F)C1 ZINC000113156714 537834910 /nfs/dbraw/zinc/83/49/10/537834910.db2.gz WBXKITODTHHZHO-LURJTMIESA-N -1 3 222.206 2.513 10 0 BFAEHM [O-]c1cnc(OCCC(F)(F)F)c(Cl)c1 ZINC000113665357 344673115 /nfs/dbraw/zinc/67/31/15/344673115.db2.gz ZDMOJLGBRBJTRB-UHFFFAOYSA-N -1 3 241.596 2.772 10 0 BFAEHM [O-]c1coc2cc(Cl)c(Cl)cc12 ZINC000238554696 345076578 /nfs/dbraw/zinc/07/65/78/345076578.db2.gz TYWASUUDIZEDGE-UHFFFAOYSA-N -1 3 203.024 2.569 10 0 BFAEHM [O-]c1ccc(C(F)F)nc1OC(F)(F)F ZINC000238714006 345116239 /nfs/dbraw/zinc/11/62/39/345116239.db2.gz HTARIIRNIWGSHW-UHFFFAOYSA-N -1 3 229.104 2.623 10 0 BFAEHM Cc1ccc([O-])c(CNCc2ccccc2F)n1 ZINC000103340740 187302061 /nfs/dbraw/zinc/30/20/61/187302061.db2.gz GHMZSMDJELXXNX-UHFFFAOYSA-N -1 3 246.285 2.525 10 0 BFAEHM COC(=O)c1cc([O-])cc2c1ccn2C(C)C ZINC000169044414 345833458 /nfs/dbraw/zinc/83/34/58/345833458.db2.gz ISJBJDQTSFZPOP-UHFFFAOYSA-N -1 3 233.267 2.714 10 0 BFAEHM C=CCC(C(=O)OCC)=C([O-])c1ccc(C)cc1 ZINC000034721561 345839399 /nfs/dbraw/zinc/83/93/99/345839399.db2.gz FINGFXQXWFCHSV-ZDUSSCGKSA-N -1 3 246.306 2.933 10 0 BFAEHM Cc1nc2c(Cl)cccc2c(=S)[n-]1 ZINC000235954236 346175193 /nfs/dbraw/zinc/17/51/93/346175193.db2.gz GCISSKROTKWUHJ-UHFFFAOYSA-N -1 3 210.689 2.880 10 0 BFAEHM CCc1cc(=O)c2c([n-]1)onc2C(C)C ZINC000669383725 538009773 /nfs/dbraw/zinc/00/97/73/538009773.db2.gz JWANHMDUMKVHFC-UHFFFAOYSA-N -1 3 206.245 2.614 10 0 BFAEHM Cc1ncnc(/C=C/c2ccccc2)c1[O-] ZINC000075621538 180290808 /nfs/dbraw/zinc/29/08/08/180290808.db2.gz TZTGVLCMRVOIPD-BQYQJAHWSA-N -1 3 212.252 2.661 10 0 BFAEHM O=Cc1ccc(Cc2ccccc2)cc1[O-] ZINC000060201886 350497240 /nfs/dbraw/zinc/49/72/40/350497240.db2.gz SDBFDLZPBDQVMS-UHFFFAOYSA-N -1 3 212.248 2.796 10 0 BFAEHM CCCSCC(=O)c1cc(F)ccc1[O-] ZINC000037353372 362968740 /nfs/dbraw/zinc/96/87/40/362968740.db2.gz MDFTXASTIUIAES-UHFFFAOYSA-N -1 3 228.288 2.857 10 0 BFAEHM COc1ccc2cc([O-])c(C(F)(F)F)nc2c1 ZINC000725267500 538098232 /nfs/dbraw/zinc/09/82/32/538098232.db2.gz LJRFUZDRPQFTJB-UHFFFAOYSA-N -1 3 243.184 2.968 10 0 BFAEHM CC(=O)c1cc([O-])cc(C)c1Br ZINC000216569313 350777401 /nfs/dbraw/zinc/77/74/01/350777401.db2.gz BOLQRGJCTUUCJJ-UHFFFAOYSA-N -1 3 229.073 2.666 10 0 BFAEHM [O-]c1coc2c1ccc(Cl)c2Br ZINC000306795861 351042973 /nfs/dbraw/zinc/04/29/73/351042973.db2.gz GZHXPGSNUSYXFJ-UHFFFAOYSA-N -1 3 247.475 2.678 10 0 BFAEHM CCc1c([O-])c(F)ccc1Br ZINC000307547819 352646588 /nfs/dbraw/zinc/64/65/88/352646588.db2.gz NRHZUGGCXPPCAA-UHFFFAOYSA-N -1 3 219.053 2.856 10 0 BFAEHM Nc1ccc([O-])c(C(F)(F)F)c1Cl ZINC000307624046 352695381 /nfs/dbraw/zinc/69/53/81/352695381.db2.gz FEWLMSRIYVPVLT-UHFFFAOYSA-N -1 3 211.570 2.647 10 0 BFAEHM CC(C)Cc1ccc([C@@H](C)N([O-])C(N)=O)cc1 ZINC000013605379 188280124 /nfs/dbraw/zinc/28/01/24/188280124.db2.gz FBLDKAJQWYMCKR-SNVBAGLBSA-N -1 3 236.315 2.716 10 0 in-vivo BFAEHM CCCCc1c(CCC)[nH]c(=S)[n-]c1=O ZINC000033878388 188359193 /nfs/dbraw/zinc/35/91/93/188359193.db2.gz VURDXXXEUABMQP-UHFFFAOYSA-N -1 3 226.345 2.728 10 0 BFAEHM CCOC(=O)c1cc2sc(C(C)=O)cc2[n-]1 ZINC000584603129 358261349 /nfs/dbraw/zinc/26/13/49/358261349.db2.gz MEAMVLXKEYWNOT-UHFFFAOYSA-N -1 3 237.280 2.609 10 0 BFAEHM Cc1cc(C(=O)[O-])cc(NCc2ccccc2)n1 ZINC000228428879 360216833 /nfs/dbraw/zinc/21/68/33/360216833.db2.gz XCUNTIBINODIEW-UHFFFAOYSA-N -1 3 242.278 2.700 10 0 BFAEHM Cc1oc2c(cc(F)cc2Br)c1[O-] ZINC000105738332 369065160 /nfs/dbraw/zinc/06/51/60/369065160.db2.gz ZZQKGTIPFACJKL-SCSAIBSYSA-N -1 3 245.047 2.552 10 0 BFAEHM O=C(Nc1cc(F)ccc1F)c1ccc([O-])cc1 ZINC000019838457 182349588 /nfs/dbraw/zinc/34/95/88/182349588.db2.gz NIYPDYULMINYRC-UHFFFAOYSA-N -1 3 249.216 2.923 10 0 BFAEHM [O-]c1c(C(=S)S)ccc2cccnc12 ZINC000039122428 183253377 /nfs/dbraw/zinc/25/33/77/183253377.db2.gz NZOWBOHOUKUQLP-UHFFFAOYSA-N -1 3 221.306 2.546 10 0 BFAEHM CCCN(c1ccc(N)c(C(=O)[O-])c1)C(C)C ZINC000058014052 169182284 /nfs/dbraw/zinc/18/22/84/169182284.db2.gz NCONYIIMXVFBPJ-UHFFFAOYSA-N -1 3 236.315 2.592 10 0 BFAEHM COC(=O)c1cc([O-])c2ccnc(C3CC3)c2c1 ZINC000090513255 384057042 /nfs/dbraw/zinc/05/70/42/384057042.db2.gz ISPLNIGUYVVLFL-UHFFFAOYSA-N -1 3 243.262 2.604 10 0 BFAEHM Cc1ccc([C@@H](C)NC(=O)c2cccc([O-])c2)o1 ZINC000042230018 384634691 /nfs/dbraw/zinc/63/46/91/384634691.db2.gz RMPJOAAJKODATC-SNVBAGLBSA-N -1 3 245.278 2.785 10 0 BFAEHM CCOC(=O)c1cc([O-])cc(Cl)c1C ZINC000575700012 384735203 /nfs/dbraw/zinc/73/52/03/384735203.db2.gz GJOZDYIZDMNZHG-UHFFFAOYSA-N -1 3 214.648 2.531 10 0 BFAEHM CCOC(=O)c1cc(C)c([O-])cc1Cl ZINC000575701029 384747158 /nfs/dbraw/zinc/74/71/58/384747158.db2.gz QKDZMJHEFJERMW-UHFFFAOYSA-N -1 3 214.648 2.531 10 0 BFAEHM CCOC(=O)c1cc(OCC)cc(Cl)c1[O-] ZINC000575701156 384748070 /nfs/dbraw/zinc/74/80/70/384748070.db2.gz UBCOCQKITYOFMO-UHFFFAOYSA-N -1 3 244.674 2.621 10 0 BFAEHM FC(F)(F)c1nnc(-c2cccs2)[n-]1 ZINC000054699972 384826355 /nfs/dbraw/zinc/82/63/55/384826355.db2.gz KOWRVWHDSKNGJB-UHFFFAOYSA-N -1 3 219.191 2.552 10 0 BFAEHM FC(F)(F)c1n[n-]c(-c2cccs2)n1 ZINC000054699972 384826360 /nfs/dbraw/zinc/82/63/60/384826360.db2.gz KOWRVWHDSKNGJB-UHFFFAOYSA-N -1 3 219.191 2.552 10 0 BFAEHM FC(F)(F)c1nc(-c2cccs2)n[n-]1 ZINC000054699972 384826368 /nfs/dbraw/zinc/82/63/68/384826368.db2.gz KOWRVWHDSKNGJB-UHFFFAOYSA-N -1 3 219.191 2.552 10 0 BFAEHM CC[C@@H](C)C(=O)c1c(O)c(C)c([O-])cc1OC ZINC000014593826 385130041 /nfs/dbraw/zinc/13/00/41/385130041.db2.gz FDTJSHFNUMGUHU-SSDOTTSWSA-N -1 3 238.283 2.644 10 0 BFAEHM CCN(CC)C(=O)c1cc(C(C)C)ccc1[O-] ZINC000064491878 385820183 /nfs/dbraw/zinc/82/01/83/385820183.db2.gz WOTVODFDRWDFCE-UHFFFAOYSA-N -1 3 235.327 2.998 10 0 BFAEHM C[C@@H]1C[C@@H]1NCc1cccc([O-])c1Cl ZINC000293656803 386668968 /nfs/dbraw/zinc/66/89/68/386668968.db2.gz SVGBWLQQWLDNOB-APPZFPTMSA-N -1 3 211.692 2.544 10 0 BFAEHM CCOc1ccc(OC(F)F)c(F)c1[O-] ZINC000575655020 387037434 /nfs/dbraw/zinc/03/74/34/387037434.db2.gz GTQWUPOMAPNKKS-UHFFFAOYSA-N -1 3 222.162 2.531 10 0 BFAEHM CCOc1cc([O-])c(F)cc1OC(F)F ZINC000575656482 387042342 /nfs/dbraw/zinc/04/23/42/387042342.db2.gz QCLQZQZVPNDYAY-UHFFFAOYSA-N -1 3 222.162 2.531 10 0 BFAEHM CC1(C)CC(c2o[n-]c(=N)c2Cl)C1 ZINC000575583109 387061738 /nfs/dbraw/zinc/06/17/38/387061738.db2.gz JWUWZGQIQJTAQN-UHFFFAOYSA-N -1 3 200.669 2.644 10 0 BFAEHM C[C@@H]1CCC[C@@H]1C(=O)Nc1ccc([O-])cc1F ZINC000230183598 387241953 /nfs/dbraw/zinc/24/19/53/387241953.db2.gz GSTZZXFCDYMBKM-SCZZXKLOSA-N -1 3 237.274 2.906 10 0 BFAEHM C[C@H]1CCC[C@@H]1C(=O)Nc1ccc([O-])cc1F ZINC000230183604 387242495 /nfs/dbraw/zinc/24/24/95/387242495.db2.gz GSTZZXFCDYMBKM-WPRPVWTQSA-N -1 3 237.274 2.906 10 0 BFAEHM CC(=O)c1cc([O-])cc(C)c1C(F)F ZINC000575667257 387315780 /nfs/dbraw/zinc/31/57/80/387315780.db2.gz CRMRLHJSWWXBDC-UHFFFAOYSA-N -1 3 200.184 2.841 10 0 BFAEHM CCOc1c([O-])cc(F)cc1C(F)(F)F ZINC000575694478 387384427 /nfs/dbraw/zinc/38/44/27/387384427.db2.gz CSAFHHMXTQGQQV-UHFFFAOYSA-N -1 3 224.153 2.949 10 0 BFAEHM 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10 0 BFAEHM Cc1cc(-c2cn[n-]c(=S)c2)cs1 ZINC000235870228 345948991 /nfs/dbraw/zinc/94/89/91/345948991.db2.gz SSVHMBWPWYWTHC-UHFFFAOYSA-N -1 3 208.311 2.802 10 0 BFAEHM S=c1[n-]cnc2c(Br)cccc12 ZINC000236642345 346278018 /nfs/dbraw/zinc/27/80/18/346278018.db2.gz KFSUWNAVSINZSU-UHFFFAOYSA-N -1 3 241.113 2.681 10 0 BFAEHM CN(Cc1cc(Cl)cc(C(=O)[O-])c1)C1CC1 ZINC000669380173 537984180 /nfs/dbraw/zinc/98/41/80/537984180.db2.gz SWMIAZJBSBGODV-UHFFFAOYSA-N -1 3 239.702 2.632 10 0 BFAEHM CC(C)(C)c1cc(=O)[n-]c(-c2ccc(F)cc2)n1 ZINC000036755088 187392818 /nfs/dbraw/zinc/39/28/18/187392818.db2.gz LGXCVFZJSIVRTC-UHFFFAOYSA-N -1 3 246.285 2.874 10 0 BFAEHM Cc1cc(=O)c2c([n-]1)onc2C1CCCC1 ZINC000669383664 538009995 /nfs/dbraw/zinc/00/99/95/538009995.db2.gz JPHYFRIALDEOSV-UHFFFAOYSA-N -1 3 218.256 2.894 10 0 BFAEHM Nc1c(Cl)ccc([O-])c1C(F)(F)F ZINC000306699155 350848652 /nfs/dbraw/zinc/84/86/52/350848652.db2.gz IFZUKAKDFICGFI-UHFFFAOYSA-N -1 3 211.570 2.647 10 0 BFAEHM O=c1[n-]c(Cl)nc2c(Cl)cc(Cl)cc12 ZINC000137076305 351292916 /nfs/dbraw/zinc/29/29/16/351292916.db2.gz HMMCJGFXJDVXFQ-UHFFFAOYSA-N -1 3 249.484 2.883 10 0 BFAEHM Cc1cc(Br)c(C)c2c([O-])coc21 ZINC000307041386 351443871 /nfs/dbraw/zinc/44/38/71/351443871.db2.gz OMDCGYPWCWDOSS-UHFFFAOYSA-N -1 3 241.084 2.641 10 0 BFAEHM CCc1ccc(-c2cc(=O)[n-]c(C)n2)cc1 ZINC000300052190 352553257 /nfs/dbraw/zinc/55/32/57/352553257.db2.gz WETZKPGEABCKQU-UHFFFAOYSA-N -1 3 214.268 2.720 10 0 BFAEHM Nc1ccc(OC(F)(F)F)c(Cl)c1[O-] ZINC000307556517 352648158 /nfs/dbraw/zinc/64/81/58/352648158.db2.gz ZCSALHBFWFMUQS-UHFFFAOYSA-N -1 3 227.569 2.526 10 0 BFAEHM Nc1cc(Cl)c([O-])cc1C(F)(F)F ZINC000307560265 352649469 /nfs/dbraw/zinc/64/94/69/352649469.db2.gz HMTKELOZDURPLJ-UHFFFAOYSA-N -1 3 211.570 2.647 10 0 BFAEHM Cc1oc2cc(Br)c(C)cc2c1[O-] ZINC000307588188 352662282 /nfs/dbraw/zinc/66/22/82/352662282.db2.gz WIKYWRVGPGUCNI-ZCFIWIBFSA-N -1 3 241.084 2.721 10 0 BFAEHM CC[C@@H]1CC[C@@H](C)N(c2nc([O-])cs2)C1 ZINC000307522625 352636758 /nfs/dbraw/zinc/63/67/58/352636758.db2.gz CAWOOVSNCJGJPZ-RKDXNWHRSA-N -1 3 226.345 2.864 10 0 BFAEHM CC(C)(C)NC(=O)c1cc([S-])cs1 ZINC000232492331 352753830 /nfs/dbraw/zinc/75/38/30/352753830.db2.gz PZTWENKHHCFUJL-UHFFFAOYSA-N -1 3 215.343 2.565 10 0 BFAEHM CC(C)(C)c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000036754985 188112893 /nfs/dbraw/zinc/11/28/93/188112893.db2.gz MWXJHJIMRPVWCT-UHFFFAOYSA-N -1 3 228.295 2.734 10 0 BFAEHM CCC/C=C1\OC(=O)c2ccc([O-])cc21 ZINC000032302599 354381449 /nfs/dbraw/zinc/38/14/49/354381449.db2.gz NRENRLOUWSVYIA-WCIBSUBMSA-N -1 3 204.225 2.704 10 0 biogenic,in-vitro BFAEHM CC[C@@H]1CC[C@H](C)N(c2nc([O-])cs2)C1 ZINC000306216533 359330651 /nfs/dbraw/zinc/33/06/51/359330651.db2.gz CAWOOVSNCJGJPZ-DTWKUNHWSA-N -1 3 226.345 2.864 10 0 BFAEHM C[C@@H]1CCC[C@@H](N(C)c2nc([O-])cs2)C1 ZINC000306303198 359579219 /nfs/dbraw/zinc/57/92/19/359579219.db2.gz HDCMGCPEAIWSQP-RKDXNWHRSA-N -1 3 226.345 2.864 10 0 BFAEHM CCc1ccc([O-])c(F)c1Br ZINC000306346628 359666600 /nfs/dbraw/zinc/66/66/00/359666600.db2.gz AVONVULRBSJUGG-UHFFFAOYSA-N -1 3 219.053 2.856 10 0 BFAEHM Cc1[nH]c(=S)[n-]c(=O)c1CCc1ccccc1 ZINC000039346863 359774547 /nfs/dbraw/zinc/77/45/47/359774547.db2.gz GIXATOHBANMKDD-UHFFFAOYSA-N -1 3 246.335 2.526 10 0 BFAEHM [O-]c1c(OC(F)(F)F)nccc1C(F)F ZINC000238726492 361372068 /nfs/dbraw/zinc/37/20/68/361372068.db2.gz BWUBLIROZAJVEH-UHFFFAOYSA-N -1 3 229.104 2.623 10 0 BFAEHM CC(C)(C)OC(=O)n1[n-]cc2c(=O)cccc1-2 ZINC000116983913 370860548 /nfs/dbraw/zinc/86/05/48/370860548.db2.gz RPLJEWJNEZLJEC-UHFFFAOYSA-N -1 3 234.255 2.525 10 0 BFAEHM CC(C)(C)OC(=O)n1ncc2c1cccc2[O-] ZINC000116983913 370860552 /nfs/dbraw/zinc/86/05/52/370860552.db2.gz RPLJEWJNEZLJEC-UHFFFAOYSA-N -1 3 234.255 2.525 10 0 BFAEHM [O-]c1ccc(O)cc1-c1nc2ccc(O)cc2o1 ZINC000038476201 368326616 /nfs/dbraw/zinc/32/66/16/368326616.db2.gz YCRPXAKDLLLTCL-UHFFFAOYSA-N -1 3 243.218 2.612 10 0 BFAEHM CCOC1(c2cc([O-])cc(F)c2)CCOCC1 ZINC000059027131 368333789 /nfs/dbraw/zinc/33/37/89/368333789.db2.gz BRPOKXZTFNNZMQ-UHFFFAOYSA-N -1 3 240.274 2.574 10 0 BFAEHM N[C@H](c1ccc([O-])cc1Cl)C(F)(F)F ZINC000072194966 181630642 /nfs/dbraw/zinc/63/06/42/181630642.db2.gz XHRWZBAKBCCSQX-SSDOTTSWSA-N -1 3 225.597 2.608 10 0 BFAEHM O=C(Nc1c(F)cccc1F)c1cccc([O-])c1 ZINC000020363182 182347280 /nfs/dbraw/zinc/34/72/80/182347280.db2.gz BQJGATFBHOSWRB-UHFFFAOYSA-N -1 3 249.216 2.923 10 0 BFAEHM CCCCc1noc(-c2cc(OC)ccc2[O-])n1 ZINC000093080675 169028757 /nfs/dbraw/zinc/02/87/57/169028757.db2.gz YPYPOGBPBIBCTP-UHFFFAOYSA-N -1 3 248.282 2.793 10 0 BFAEHM [O-]c1ccc(-c2cccc(CO)c2)c(F)c1 ZINC000065340748 183167482 /nfs/dbraw/zinc/16/74/82/183167482.db2.gz PMGBQTWLLBZDPM-UHFFFAOYSA-N -1 3 218.227 2.691 10 0 BFAEHM [O-]c1cc(O)ccc1-c1noc2ccc(O)cc21 ZINC000013583543 183265941 /nfs/dbraw/zinc/26/59/41/183265941.db2.gz WMGGLHGABYLPQX-UHFFFAOYSA-N -1 3 243.218 2.612 10 0 BFAEHM [O-]c1ccccc1-c1ccc(Cl)nn1 ZINC000038171487 183298097 /nfs/dbraw/zinc/29/80/97/183298097.db2.gz FRWYZVRPWFWYFU-UHFFFAOYSA-N -1 3 206.632 2.503 10 0 BFAEHM CCCOCc1noc(-c2ccc(C)cc2[O-])n1 ZINC000104419851 169311092 /nfs/dbraw/zinc/31/10/92/169311092.db2.gz DJOIGIFPDMFJHR-UHFFFAOYSA-N -1 3 248.282 2.677 10 0 BFAEHM CC=Cc1cc2cc([O-])c(C)c(=O)c-2co1 ZINC000039097812 384104424 /nfs/dbraw/zinc/10/44/24/384104424.db2.gz OPTQKYJKZCAGAY-ARJAWSKDSA-N -1 3 216.236 2.792 10 0 BFAEHM CCc1c(F)cc([O-])cc1OC(F)F ZINC000575653682 384130655 /nfs/dbraw/zinc/13/06/55/384130655.db2.gz MBLNNYUZOJIVCR-UHFFFAOYSA-N -1 3 206.163 2.695 10 0 BFAEHM CCc1cc2c([n-]c(Cl)nc2=O)s1 ZINC000097054409 384491590 /nfs/dbraw/zinc/49/15/90/384491590.db2.gz BOXRSVWPNQBVAZ-UHFFFAOYSA-N -1 3 214.677 2.613 10 0 BFAEHM O=Cc1cc2c(cc1[O-])[nH]c1c2cccc1O ZINC000013482924 384665074 /nfs/dbraw/zinc/66/50/74/384665074.db2.gz IGPNSSMZXGKMGU-UHFFFAOYSA-N -1 3 227.219 2.545 10 0 biogenic BFAEHM CC(=O)c1cc([O-])cc(Br)c1C ZINC000575692834 384649983 /nfs/dbraw/zinc/64/99/83/384649983.db2.gz NJSBEUKFNKCKGX-UHFFFAOYSA-N -1 3 229.073 2.666 10 0 BFAEHM CCOC(=O)Cc1c(CC)ccc([O-])c1Cl ZINC000575701046 384746756 /nfs/dbraw/zinc/74/67/56/384746756.db2.gz QSWZNKOATBYFRP-UHFFFAOYSA-N -1 3 242.702 2.714 10 0 BFAEHM CCOC(=O)c1cc(C)cc(Cl)c1[O-] ZINC000575701293 384750458 /nfs/dbraw/zinc/75/04/58/384750458.db2.gz UTDUXXLSQPZLJX-UHFFFAOYSA-N -1 3 214.648 2.531 10 0 BFAEHM Cc1cc(OC(F)(F)F)cc(F)c1[O-] ZINC000575711733 384845102 /nfs/dbraw/zinc/84/51/02/384845102.db2.gz XCQYZSHMKJPMRZ-UHFFFAOYSA-N -1 3 210.126 2.738 10 0 BFAEHM CCc1cc(N)cc([O-])c1C(F)(F)F ZINC000575726975 384915872 /nfs/dbraw/zinc/91/58/72/384915872.db2.gz ZXRHYDVXBSYQIS-UHFFFAOYSA-N -1 3 205.179 2.556 10 0 BFAEHM CC[C@H]1CCC[C@H](OC(=O)c2cn[n-]c2)C1 ZINC000095630389 385172870 /nfs/dbraw/zinc/17/28/70/385172870.db2.gz HZKXKKPEEYOZME-ONGXEEELSA-N -1 3 222.288 2.535 10 0 BFAEHM CC(C)C1(c2o[n-]c(=N)c2Br)CC1 ZINC000575530230 385856572 /nfs/dbraw/zinc/85/65/72/385856572.db2.gz IQYXUBNAVLOXOZ-UHFFFAOYSA-N -1 3 245.120 2.537 10 0 BFAEHM CC(C)CC1CC(c2cc(=O)[n-]cn2)C1 ZINC000606302750 386063584 /nfs/dbraw/zinc/06/35/84/386063584.db2.gz KLEKZHCHBMIFFB-UHFFFAOYSA-N -1 3 206.289 2.722 10 0 BFAEHM C[C@@H]1C[C@H]1NCc1cccc([O-])c1Cl ZINC000293656814 386668887 /nfs/dbraw/zinc/66/88/87/386668887.db2.gz SVGBWLQQWLDNOB-VXNVDRBHSA-N -1 3 211.692 2.544 10 0 BFAEHM CC(=O)c1cc(Br)cc([O-])c1C ZINC000575692731 387379094 /nfs/dbraw/zinc/37/90/94/387379094.db2.gz LGMVWNVVCRYUJV-UHFFFAOYSA-N -1 3 229.073 2.666 10 0 BFAEHM CCOc1cc(C(C)=O)cc([O-])c1C(F)F ZINC000575667518 387320646 /nfs/dbraw/zinc/32/06/46/387320646.db2.gz PQPCVMFEDNASMJ-UHFFFAOYSA-N -1 3 230.210 2.931 10 0 BFAEHM CCOc1cc(C(F)F)cc([O-])c1C=O ZINC000575668323 387324907 /nfs/dbraw/zinc/32/49/07/387324907.db2.gz UOZSHJCLOMRIIQ-UHFFFAOYSA-N -1 3 216.183 2.541 10 0 BFAEHM CCOc1cc([O-])c(C=O)c(C(F)F)c1 ZINC000575668052 387325495 /nfs/dbraw/zinc/32/54/95/387325495.db2.gz QPYFQMAPTCWWDM-UHFFFAOYSA-N -1 3 216.183 2.541 10 0 BFAEHM CCOc1cc(C(F)F)c([O-])cc1C=O ZINC000575669154 387333050 /nfs/dbraw/zinc/33/30/50/387333050.db2.gz ZDYQPTSJAUPFJE-UHFFFAOYSA-N -1 3 216.183 2.541 10 0 BFAEHM Nc1cc([O-])c(C(F)(F)F)c(OC(F)F)c1 ZINC000575723159 387445836 /nfs/dbraw/zinc/44/58/36/387445836.db2.gz KBACFZPAFLTJLY-UHFFFAOYSA-N -1 3 243.131 2.595 10 0 BFAEHM COc1ccc([O-])c(F)c1C(F)(F)F ZINC000575703036 387398431 /nfs/dbraw/zinc/39/84/31/387398431.db2.gz DQWDMMOHEPRMIQ-UHFFFAOYSA-N -1 3 210.126 2.559 10 0 BFAEHM CCOC(=O)Cc1cc(Cl)cc([O-])c1CC ZINC000575700992 387404244 /nfs/dbraw/zinc/40/42/44/387404244.db2.gz PDAHSBJMYCMVMS-UHFFFAOYSA-N -1 3 242.702 2.714 10 0 BFAEHM CCc1ccc(OC(F)F)c(F)c1[O-] ZINC000575654041 387897158 /nfs/dbraw/zinc/89/71/58/387897158.db2.gz UEENZMWQSZCARY-UHFFFAOYSA-N -1 3 206.163 2.695 10 0 BFAEHM CCc1cc([O-])c(OC(F)F)c(F)c1 ZINC000575654272 387897606 /nfs/dbraw/zinc/89/76/06/387897606.db2.gz XUGYYALKGILWOC-UHFFFAOYSA-N -1 3 206.163 2.695 10 0 BFAEHM CCC[C@H]1C[C@H]1NC(=O)c1cc(C)ccc1[O-] ZINC000231694956 388841286 /nfs/dbraw/zinc/84/12/86/388841286.db2.gz ZMWDOECEVJSQIR-CMPLNLGQSA-N -1 3 233.311 2.619 10 0 BFAEHM CCOc1c([O-])cc(F)cc1OC(F)F ZINC000575656661 409873018 /nfs/dbraw/zinc/87/30/18/409873018.db2.gz RLWCACOPIPAXPA-UHFFFAOYSA-N -1 3 222.162 2.531 10 0 BFAEHM CCCc1noc(-c2ccc(C)cc2[O-])n1 ZINC000082644458 410080134 /nfs/dbraw/zinc/08/01/34/410080134.db2.gz MJVQRYOFWDTZAP-UHFFFAOYSA-N -1 3 218.256 2.703 10 0 BFAEHM CC(C)N[C@@](C)(C(=O)[O-])c1ccccc1Cl ZINC000037182984 167136046 /nfs/dbraw/zinc/13/60/46/167136046.db2.gz CMPMAZVYXIZMSQ-GFCCVEGCSA-N -1 3 241.718 2.638 10 0 BFAEHM CC(C)Oc1ccc([O-])c(Br)c1 ZINC000095710748 167296407 /nfs/dbraw/zinc/29/64/07/167296407.db2.gz IKEBCTPZFZQNCI-UHFFFAOYSA-N -1 3 231.089 2.942 10 0 BFAEHM Cc1[n-]n(Cc2cccc(C)c2)c(=O)c1C(C)C ZINC000103893706 168133816 /nfs/dbraw/zinc/13/38/16/168133816.db2.gz BDAGKEYDGAGJST-AWEZNQCLSA-N -1 3 244.338 2.985 10 0 BFAEHM COc1ccc(-c2cc([O-])cc(F)c2)cc1O ZINC000065342423 175032337 /nfs/dbraw/zinc/03/23/37/175032337.db2.gz GKRDYEDUMGILRP-UHFFFAOYSA-N -1 3 234.226 2.913 10 0 BFAEHM COc1ccc(-c2n[nH]c3cccc([O-])c32)cc1 ZINC000089195805 175037679 /nfs/dbraw/zinc/03/76/79/175037679.db2.gz DWKORSDKQJYVTL-UHFFFAOYSA-N -1 3 240.262 2.944 10 0 BFAEHM COc1ccc2[nH]c3c(cc(C=O)cc3[O-])c2c1 ZINC000013482894 175202279 /nfs/dbraw/zinc/20/22/79/175202279.db2.gz AMRVXYRVPBLMCN-UHFFFAOYSA-N -1 3 241.246 2.848 10 0 BFAEHM COc1ccc2c(c1)o/c(=N/[O-])c1c2CCCC1 ZINC000032500164 175224093 /nfs/dbraw/zinc/22/40/93/175224093.db2.gz DRJMAMNWUXXDKI-CCEZHUSRSA-N -1 3 245.278 2.610 10 0 BFAEHM COc1cccc(NC(=O)c2ccc([O-])cc2)c1 ZINC000019840414 175278480 /nfs/dbraw/zinc/27/84/80/175278480.db2.gz UNAQNLIJXCOQML-UHFFFAOYSA-N -1 3 243.262 2.653 10 0 BFAEHM C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc([O-])cc2)C1 ZINC000019840077 176361161 /nfs/dbraw/zinc/36/11/61/176361161.db2.gz TUHSIHUWJLOMAH-GHMZBOCLSA-N -1 3 233.311 2.510 10 0 BFAEHM C[C@@H]1C[C@@H](C)CCN1Cc1ccoc1C(=O)[O-] ZINC000051733290 177167039 /nfs/dbraw/zinc/16/70/39/177167039.db2.gz CGQLPQXKVUBLHJ-VHSXEESVSA-N -1 3 237.299 2.598 10 0 BFAEHM CCC[C@@H]1C[C@H]1NC(=O)c1cccc(C)c1[O-] ZINC000231694824 262916959 /nfs/dbraw/zinc/91/69/59/262916959.db2.gz GWBLKONUQZXXBA-ZYHUDNBSSA-N -1 3 233.311 2.619 10 0 BFAEHM CCN(C)C(=O)N1CC[C@@H](C)c2cccc([O-])c21 ZINC000291714158 535729283 /nfs/dbraw/zinc/72/92/83/535729283.db2.gz QGCHKRWNEQVOFK-SNVBAGLBSA-N -1 3 248.326 2.778 10 0 BFAEHM Cc1sc(C(=O)[O-])cc1CN1C[C@H](C)[C@H]1C ZINC000706914179 977368598 /nfs/dbraw/zinc/36/85/98/977368598.db2.gz KBVQDPNRSMIJNV-JGVFFNPUSA-N -1 3 239.340 2.595 10 0 BFAEHM O=C([O-])c1cc(CNC/C=C/C2CC2)cs1 ZINC000689079081 976207801 /nfs/dbraw/zinc/20/78/01/976207801.db2.gz SFJXSJZSUYUWRT-OWOJBTEDSA-N -1 3 237.324 2.502 10 0 BFAEHM C[C@H](c1ccc(C(=O)[O-])o1)N1CCCC2(CC2)C1 ZINC000695124153 976782338 /nfs/dbraw/zinc/78/23/38/976782338.db2.gz NBDMUZDQZTVPMT-SNVBAGLBSA-N -1 3 249.310 2.915 10 0 BFAEHM Cc1oc(CN2C[C@H]3CCCC[C@H]32)cc1C(=O)[O-] ZINC000706937451 977369775 /nfs/dbraw/zinc/36/97/75/977369775.db2.gz BJYKORWVOLTWDR-ZWNOBZJWSA-N -1 3 249.310 2.661 10 0 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O=C(Nc1ccc(F)cc1F)c1ccc([O-])cc1 ZINC000019839803 182357192 /nfs/dbraw/zinc/35/71/92/182357192.db2.gz CZHFINLTSMPJMJ-UHFFFAOYSA-N -1 3 249.216 2.923 10 0 BFAEHM O=Cc1cccc(-c2ccc(O)cc2)c1[O-] ZINC000065341757 182870641 /nfs/dbraw/zinc/87/06/41/182870641.db2.gz YRDLIUHYLBVWBB-UHFFFAOYSA-N -1 3 214.220 2.577 10 0 BFAEHM [O-]c1cccc(OCC2CC2)c1Br ZINC000095720968 183293266 /nfs/dbraw/zinc/29/32/66/183293266.db2.gz POZGRLCWWUNSAG-UHFFFAOYSA-N -1 3 243.100 2.944 10 0 BFAEHM [O-]c1cc(F)ccc1-c1ccccc1O ZINC000065339960 183298998 /nfs/dbraw/zinc/29/89/98/183298998.db2.gz TYWDYCWZVPKKBS-UHFFFAOYSA-N -1 3 204.200 2.904 10 0 BFAEHM O=c1[nH][n-]cc1Cc1ccc2ccccc2c1 ZINC000027705659 183308056 /nfs/dbraw/zinc/30/80/56/183308056.db2.gz LUSPQERUFXPFOZ-UHFFFAOYSA-N -1 3 224.263 2.859 10 0 BFAEHM Cc1nc(C=Cc2ccccc2)[n-]c(=O)c1C ZINC000029414546 383881387 /nfs/dbraw/zinc/88/13/87/383881387.db2.gz VZJJQMIJOJXBJE-CMDGGOBGSA-N -1 3 226.279 2.557 10 0 BFAEHM CCOC(=O)Cc1cccc(C(F)(F)F)c1[O-] ZINC000260297897 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NVQSMVXMZSRUQF-UHFFFAOYSA-N -1 3 211.570 2.647 10 0 BFAEHM CCC(C)(C)Nc1nc(C)cc(C)c1C(=O)[O-] ZINC000037978275 168303454 /nfs/dbraw/zinc/30/34/54/168303454.db2.gz KIDBDYDRUKATCW-UHFFFAOYSA-N -1 3 236.315 2.997 10 0 BFAEHM C[C@@H]1CCC[C@@H](NC(=O)c2ccc([O-])cc2)[C@@H]1C ZINC000019840283 176122841 /nfs/dbraw/zinc/12/28/41/176122841.db2.gz RWVFBTVIXCJWRT-JTNHKYCSSA-N -1 3 247.338 2.947 10 0 BFAEHM C[C@H]1CCC[C@H](c2nc(C3CC3)cc(=O)[n-]2)C1 ZINC000104069003 177138983 /nfs/dbraw/zinc/13/89/83/177138983.db2.gz MLXQOQRRUUJLJD-ONGXEEELSA-N -1 3 232.327 2.941 10 0 BFAEHM C[C@H]1C[C@H]1NCc1cccc([O-])c1Cl ZINC000293656811 177385357 /nfs/dbraw/zinc/38/53/57/177385357.db2.gz SVGBWLQQWLDNOB-IONNQARKSA-N -1 3 211.692 2.544 10 0 BFAEHM CSc1nc2cc(Cl)[n-]c(Cl)c-2n1 ZINC000575442505 487682530 /nfs/dbraw/zinc/68/25/30/487682530.db2.gz YAGCGZMONBQZHJ-UHFFFAOYSA-N -1 3 234.111 2.987 10 0 BFAEHM CSc1nc2c(cc(Cl)nc2Cl)[n-]1 ZINC000575442505 487682534 /nfs/dbraw/zinc/68/25/34/487682534.db2.gz 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