smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1(C(=O)[N-]OC/C=C/Cl)CCC1 ZINC001605935580 979934318 /nfs/dbraw/zinc/93/43/18/979934318.db2.gz PTRJXPZFJXOJLV-GORDUTHDSA-N -2 0 233.651 1.042 20 0 BDADRL CC1(C)C[C@]1(C(=O)[O-])C(=O)[N-]OC/C=C/Cl ZINC001589220150 982668903 /nfs/dbraw/zinc/66/89/03/982668903.db2.gz WFPLOLQMENHFOQ-HMDXOVGESA-N -2 0 247.678 1.288 20 0 BDADRL CCCCn1[n-]c(C)c(CC(=O)[O-])c1=O ZINC000104171392 958362658 /nfs/dbraw/zinc/36/26/58/958362658.db2.gz NEDNWZZBOQAZLJ-MRVPVSSYSA-N -2 0 212.249 1.096 20 0 BDADRL NC(=O)C1(Nc2cc([S-])cc([S-])c2)CC1 ZINC001162549611 965044382 /nfs/dbraw/zinc/04/43/82/965044382.db2.gz PWBPKEFIUAATAZ-UHFFFAOYSA-N -2 0 240.353 1.694 20 0 BDADRL C=Cc1ccccc1NCCOP(=O)([O-])[O-] ZINC001168590948 966956368 /nfs/dbraw/zinc/95/63/68/966956368.db2.gz DMKZBPXDCLWBMY-UHFFFAOYSA-N -2 0 243.199 1.851 20 0 BDADRL O=C([O-])c1ccccc1Nc1cnc[nH]c1=O ZINC001210967116 970091085 /nfs/dbraw/zinc/09/10/85/970091085.db2.gz UYBCKKGJGITQKM-UHFFFAOYSA-N -2 0 231.211 1.624 20 0 BDADRL O=C([O-])c1cncc(-c2ccc(F)c(O)c2)n1 ZINC001243054294 970210362 /nfs/dbraw/zinc/21/03/62/970210362.db2.gz MPCFVFWIGWCVGZ-UHFFFAOYSA-N -2 0 234.186 1.687 20 0 BDADRL Cc1coc(Nc2cc(C(=O)[O-])cnc2F)n1 ZINC001215119750 970633203 /nfs/dbraw/zinc/63/32/03/970633203.db2.gz IFYGSGTXDDFEGS-UHFFFAOYSA-N -2 0 237.190 1.959 20 0 BDADRL O=C([O-])c1c(F)ccc([N-]c2nnco2)c1F ZINC001215266069 970693215 /nfs/dbraw/zinc/69/32/15/970693215.db2.gz IZUUGZMCIWPERK-UHFFFAOYSA-N -2 0 241.153 1.790 20 0 BDADRL C[C@H](Oc1nc(O)cc(=O)[n-]1)C1=CC=C[CH]1 ZINC001228389328 976186053 /nfs/dbraw/zinc/18/60/53/976186053.db2.gz WAEYOBIWPKBEJY-ZETCQYMHSA-N -2 0 219.220 1.356 20 0 BDADRL O=C([O-])c1ccoc1CSc1n[nH]c(=O)[n-]1 ZINC001602487112 979117116 /nfs/dbraw/zinc/11/71/16/979117116.db2.gz FFJLERGBIMDSPS-UHFFFAOYSA-N -2 0 241.228 1.094 20 0 BDADRL CCC(CC)Cn1[n-]c(C)c(CC(=O)[O-])c1=O ZINC001595111611 979459643 /nfs/dbraw/zinc/45/96/43/979459643.db2.gz QHJSMOHIUSGYHW-SNVBAGLBSA-N -2 0 240.303 1.732 20 0 BDADRL C[C@H](OC(=O)c1ccc([O-])c(Cl)c1)C(=O)[O-] ZINC001604414158 979641466 /nfs/dbraw/zinc/64/14/66/979641466.db2.gz OXKVJBRELSZNKD-YFKPBYRVSA-N -2 0 244.630 1.676 20 0 BDADRL O=P([O-])([O-])c1ccc(-c2ccoc2)cc1 ZINC001239691492 980850000 /nfs/dbraw/zinc/85/00/00/980850000.db2.gz FOWGIHOUNSGSEP-UHFFFAOYSA-N -2 0 224.152 1.750 20 0 BDADRL O=C([O-])c1cccc(C(=O)[O-])c1-c1cncnc1 ZINC001240373543 981320146 /nfs/dbraw/zinc/32/01/46/981320146.db2.gz ADWMYZLJHPGELE-UHFFFAOYSA-N -2 0 244.206 1.540 20 0 BDADRL CCCC[C@H](Sc1c(C)[n-][nH]c1=O)C(=O)[O-] ZINC001595651992 982028751 /nfs/dbraw/zinc/02/87/51/982028751.db2.gz NKSOZCCORWQTJW-YUMQZZPRSA-N -2 0 244.316 1.237 20 0 BDADRL CCCO[N-]C(=O)C1(C(=O)[O-])CCCCCC1 ZINC001589680130 982862688 /nfs/dbraw/zinc/86/26/88/982862688.db2.gz NBCDCHNBUIEQIU-UHFFFAOYSA-N -2 0 243.303 1.869 20 0 BDADRL C/C(=C/CNc1ccc(C(=O)[O-])cn1)C(=O)[O-] ZINC001588986064 984890715 /nfs/dbraw/zinc/89/07/15/984890715.db2.gz GMVHMYHBNJJNOE-DAXSKMNVSA-N -2 0 236.227 1.223 20 0 BDADRL CCc1[n-]n(-c2ccc(C(=O)[O-])nc2)c(=O)c1C ZINC000634610377 343006503 /nfs/dbraw/zinc/00/65/03/343006503.db2.gz WFQIYKHNSJJUHQ-SSDOTTSWSA-N -2 0 247.254 1.529 20 0 BDADRL C[C@H](CC(=O)[O-])N=c1nc(-c2ccccc2)o[n-]1 ZINC000416426949 386302869 /nfs/dbraw/zinc/30/28/69/386302869.db2.gz NZSQIULQUHIZQQ-MRVPVSSYSA-N -2 0 247.254 1.434 20 0 BDADRL C[C@H](CC(=O)[O-])N=c1[n-]nc(C(C)(C)C)s1 ZINC000416429214 386304444 /nfs/dbraw/zinc/30/44/44/386304444.db2.gz XNRNBEFRLPGKED-ZCFIWIBFSA-N -2 0 243.332 1.533 20 0 BDADRL CC[C@@H](Nc1cccc(C(=O)[O-])n1)C(=O)[O-] ZINC000515003329 387321723 /nfs/dbraw/zinc/32/17/23/387321723.db2.gz KDAFQOKJPCSZAC-ZCFIWIBFSA-N -2 0 224.216 1.055 20 0 BDADRL O=C([O-])C1(C(=O)[N-]OCc2ccccc2)CC1 ZINC000738524379 585046936 /nfs/dbraw/zinc/04/69/36/585046936.db2.gz XDRANRABUHVIDN-UHFFFAOYSA-N -2 0 235.239 1.099 20 0 BDADRL CCCO[N-]C(=O)C1(C(=O)[O-])CC2(CCC2)C1 ZINC000911809689 639831786 /nfs/dbraw/zinc/83/17/86/639831786.db2.gz OIGXRADPGMETGO-UHFFFAOYSA-N -2 0 241.287 1.479 20 0 BDADRL CC(C)(C)C[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000307197940 963211176 /nfs/dbraw/zinc/21/11/76/963211176.db2.gz TYBKANICHCRTBG-YFKPBYRVSA-N -2 0 241.209 1.554 20 0 BDADRL C=Cc1ccc(NCCOP(=O)([O-])[O-])nc1 ZINC001157791710 963726652 /nfs/dbraw/zinc/72/66/52/963726652.db2.gz REJRXSVQJIDHQD-UHFFFAOYSA-N -2 0 244.187 1.246 20 0 BDADRL COCCc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001249938506 967178070 /nfs/dbraw/zinc/17/80/70/967178070.db2.gz FUAFGFWWHONOQJ-UHFFFAOYSA-N -2 0 224.212 1.272 20 0 BDADRL CC(C)=Cc1ccc(P(=O)([O-])[O-])cc1 ZINC001240641014 968611360 /nfs/dbraw/zinc/61/13/60/968611360.db2.gz WRKLGSCTRLZQSL-UHFFFAOYSA-N -2 0 212.185 1.913 20 0 BDADRL NC(=O)CCNc1cc([S-])cc([S-])c1 ZINC001168963369 969315077 /nfs/dbraw/zinc/31/50/77/969315077.db2.gz WWSKKTVXFAJBBJ-UHFFFAOYSA-N -2 0 228.342 1.551 20 0 BDADRL CCC(CC)[C@H](CC)Oc1nc(=O)[n-]c(=O)[nH]1 ZINC001227571069 975559462 /nfs/dbraw/zinc/55/94/62/975559462.db2.gz PGZKYAIIQYKHOH-QMMMGPOBSA-N -2 0 241.291 1.876 20 0 BDADRL Cc1cc(C)c(C(=O)[O-])cc1N[C@H](C)C(=O)[O-] ZINC001600158533 978670786 /nfs/dbraw/zinc/67/07/86/978670786.db2.gz WOYWNCMELQFWCW-MRVPVSSYSA-N -2 0 237.255 1.887 20 0 BDADRL O=C([O-])c1ccc(-c2cncc(C(=O)[O-])n2)cc1 ZINC001236054306 979341059 /nfs/dbraw/zinc/34/10/59/979341059.db2.gz VBFCEQFHHRDPNW-UHFFFAOYSA-N -2 0 244.206 1.540 20 0 BDADRL CC(C)CO[N-]C(=O)[C@]1(C(=O)[O-])CC1(C)C ZINC001603030955 979369333 /nfs/dbraw/zinc/36/93/33/979369333.db2.gz YBUWYJRAMFIEBZ-NSHDSACASA-N -2 0 229.276 1.191 20 0 BDADRL CCC(CC)Cn1[n-]c(C)c(CC(=O)[O-])c1=O ZINC001595111610 979459737 /nfs/dbraw/zinc/45/97/37/979459737.db2.gz QHJSMOHIUSGYHW-JTQLQIEISA-N -2 0 240.303 1.732 20 0 BDADRL C[C@@H](OC(=O)c1ccc([O-])c(Cl)c1)C(=O)[O-] ZINC001604414157 979642125 /nfs/dbraw/zinc/64/21/25/979642125.db2.gz OXKVJBRELSZNKD-RXMQYKEDSA-N -2 0 244.630 1.676 20 0 BDADRL Cc1ccc(O)c([N-]S(=O)(=O)CCCF)n1 ZINC001189868361 980823565 /nfs/dbraw/zinc/82/35/65/980823565.db2.gz GPKFCHCXZCMUDF-UHFFFAOYSA-N -2 0 248.279 1.197 20 0 BDADRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)[N-]C#N ZINC001194276468 981611777 /nfs/dbraw/zinc/61/17/77/981611777.db2.gz IQYXHIUPSJMQCY-UHFFFAOYSA-N -2 0 242.238 1.097 20 0 BDADRL Cc1cncc(-c2ccc(P(=O)([O-])[O-])cc2)c1 ZINC001240803446 981852916 /nfs/dbraw/zinc/85/29/16/981852916.db2.gz IKIQKBSLJQVMPF-UHFFFAOYSA-N -2 0 249.206 1.860 20 0 BDADRL CCCC[C@@H](Sc1c(C)[n-][nH]c1=O)C(=O)[O-] ZINC001595651989 982028600 /nfs/dbraw/zinc/02/86/00/982028600.db2.gz NKSOZCCORWQTJW-HTQZYQBOSA-N -2 0 244.316 1.237 20 0 BDADRL CC(C)(C)O[N-]C(=O)C1(C(=O)[O-])CC=CC1 ZINC001588734636 982442614 /nfs/dbraw/zinc/44/26/14/982442614.db2.gz JCIGEJQFYQXZEL-UHFFFAOYSA-N -2 0 227.260 1.254 20 0 BDADRL CC(C)O[N-]C(=O)[C@@]1(C(=O)[O-])CC=CCC1 ZINC001588935389 982536000 /nfs/dbraw/zinc/53/60/00/982536000.db2.gz YYYXEEGUZUAYON-LLVKDONJSA-N -2 0 227.260 1.254 20 0 BDADRL CC[C@@H](C)[C@@H](Sc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC001594928831 982543251 /nfs/dbraw/zinc/54/32/51/982543251.db2.gz NUDCJKQYNLENDZ-RFZPGFLSSA-N -2 0 231.277 1.102 20 0 BDADRL CC[C@H](C)CO[N-]C(=O)C(C)(C)C(=O)[O-] ZINC001589456297 982806713 /nfs/dbraw/zinc/80/67/13/982806713.db2.gz JCEVCCXFAOQXSW-ZETCQYMHSA-N -2 0 217.265 1.191 20 0 BDADRL C/C(=C(/F)C(=O)[N-]OCCCC(=O)[O-])C1CC1 ZINC001588932769 984610564 /nfs/dbraw/zinc/61/05/64/984610564.db2.gz JZFSPWWEIDMPMH-YFHOEESVSA-N -2 0 245.250 1.553 20 0 BDADRL O=C([O-])c1ccc(-c2c([O-])cccc2F)nn1 ZINC001245652331 987018366 /nfs/dbraw/zinc/01/83/66/987018366.db2.gz ALNDCSFYXNODLC-UHFFFAOYSA-N -2 0 234.186 1.687 20 0 BDADRL CC(C)(C)CCn1[n-]cc(CC(=O)[O-])c1=O ZINC001589776707 988138008 /nfs/dbraw/zinc/13/80/08/988138008.db2.gz CJWSTFYPPFNACC-MRVPVSSYSA-N -2 0 226.276 1.342 20 0 BDADRL CSC1(C(=O)[N-]OCCCC(=O)[O-])CCC1 ZINC001599782998 992389169 /nfs/dbraw/zinc/38/91/69/992389169.db2.gz BHBJBMVXQXNYCB-UHFFFAOYSA-N -2 0 247.316 1.185 20 0 BDADRL CC[C@@H](NC(=O)c1cccc(F)c1[O-])C(=O)[O-] ZINC001573936202 992768901 /nfs/dbraw/zinc/76/89/01/992768901.db2.gz KVKDKMHTTQDAPW-MRVPVSSYSA-N -2 0 241.218 1.124 20 0 BDADRL O=C([O-])[C@@H]1CC[C@H](N=c2[n-]nc(C3CC3)o2)C1 ZINC000649406058 398206341 /nfs/dbraw/zinc/20/63/41/398206341.db2.gz PIAZARBTFFBGGF-SFYZADRCSA-N -2 0 237.259 1.034 20 0 BDADRL CC(C)[C@H](C(=O)[O-])C(=O)Nc1ncccc1O ZINC000579250479 344948393 /nfs/dbraw/zinc/94/83/93/344948393.db2.gz XMYKSINKNFJCNM-QMMMGPOBSA-N -2 0 238.243 1.083 20 0 BDADRL C[C@@H]1CC[C@@H](C(=O)N=c2ccc(=O)[nH][nH]2)C[C@H]1C ZINC000410717554 191146757 /nfs/dbraw/zinc/14/67/57/191146757.db2.gz JTBNICCMDDUXAC-OPRDCNLKSA-N -2 0 249.314 1.615 20 0 BDADRL O=C([O-])C[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000013545994 387795870 /nfs/dbraw/zinc/79/58/70/387795870.db2.gz FOCYAYIEXHRVJD-MRVPVSSYSA-N -2 0 226.203 1.544 20 0 BDADRL O=C([O-])C[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000013545995 411311320 /nfs/dbraw/zinc/31/13/20/411311320.db2.gz FOCYAYIEXHRVJD-QMMMGPOBSA-N -2 0 226.203 1.544 20 0 BDADRL CN(CC(=O)[O-])C(=O)c1ccc([O-])c(Cl)c1 ZINC000019406410 172614646 /nfs/dbraw/zinc/61/46/46/172614646.db2.gz FBOAOXINBYHALJ-UHFFFAOYSA-N -2 0 243.646 1.202 20 0 BDADRL O=C([O-])CCCCNC(=O)CCCCC(=O)[O-] ZINC000848446130 588385949 /nfs/dbraw/zinc/38/59/49/588385949.db2.gz WPCNQYDDUACHHH-UHFFFAOYSA-N -2 0 245.275 1.003 20 0 BDADRL Cc1oc(CN(C)[C@H](C)C(=O)[O-])cc1C(=O)[O-] ZINC000738966462 600223659 /nfs/dbraw/zinc/22/36/59/600223659.db2.gz DXHZSADETKHXNE-ZCFIWIBFSA-N -2 0 241.243 1.191 20 0 BDADRL O=P([O-])([O-])OCCNc1ccc(CF)cc1 ZINC001168591104 966956603 /nfs/dbraw/zinc/95/66/03/966956603.db2.gz HUXMEMSTKREOKR-UHFFFAOYSA-N -2 0 249.178 1.677 20 0 BDADRL Cc1nonc1[N-]c1ccc(C(=O)[O-])s1 ZINC001174805686 977102335 /nfs/dbraw/zinc/10/23/35/977102335.db2.gz HJXQPNMCGREFOA-UHFFFAOYSA-N -2 0 225.229 1.881 20 0 BDADRL CC(C)(C(=O)[O-])C(=O)[N-]Oc1ccccc1F ZINC001602836862 979292040 /nfs/dbraw/zinc/29/20/40/979292040.db2.gz RDLOWIBZHPRZQU-UHFFFAOYSA-N -2 0 241.218 1.347 20 0 BDADRL CC(C)[C@H](C(=O)[O-])C(=O)[N-]OC/C=C\Cl ZINC001602969679 979349910 /nfs/dbraw/zinc/34/99/10/979349910.db2.gz FVHJWWBKYFIHNE-AVALRIAPSA-N -2 0 235.667 1.144 20 0 BDADRL CC(C)CO[N-]C(=O)[C@@]1(C(=O)[O-])CC1(C)C ZINC001603030954 979371497 /nfs/dbraw/zinc/37/14/97/979371497.db2.gz YBUWYJRAMFIEBZ-LLVKDONJSA-N -2 0 229.276 1.191 20 0 BDADRL O=C([O-])C1(C(=O)[N-]OCC2CC2)CCCCC1 ZINC001605935743 979936875 /nfs/dbraw/zinc/93/68/75/979936875.db2.gz RSHPIAAJYGSAFU-UHFFFAOYSA-N -2 0 241.287 1.479 20 0 BDADRL CCCC[C@@H](Sc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC001595656951 982058242 /nfs/dbraw/zinc/05/82/42/982058242.db2.gz KSWJXCOQNWOJCU-RXMQYKEDSA-N -2 0 231.277 1.246 20 0 BDADRL CC(C)(C)O[N-]C(=O)[C@@]1(C(=O)[O-])CC=CCC1 ZINC001588734664 982441786 /nfs/dbraw/zinc/44/17/86/982441786.db2.gz KXQIJHKBYIMOAM-GFCCVEGCSA-N -2 0 241.287 1.644 20 0 BDADRL CC(C)[C@@H](C(=O)[O-])C(=O)[N-]OCC1CCC1 ZINC001588807625 982492197 /nfs/dbraw/zinc/49/21/97/982492197.db2.gz CTKQSSRIQAMLQT-SECBINFHSA-N -2 0 229.276 1.191 20 0 BDADRL CC[C@@H](C)[C@H](Sc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC001594928832 982542884 /nfs/dbraw/zinc/54/28/84/982542884.db2.gz NUDCJKQYNLENDZ-UHNVWZDZSA-N -2 0 231.277 1.102 20 0 BDADRL O=C([O-])c1cccc(C(=O)[O-])c1C1=CCOCC1 ZINC001242075451 983317391 /nfs/dbraw/zinc/31/73/91/983317391.db2.gz YAOBESJVPCFGBW-UHFFFAOYSA-N -2 0 248.234 1.887 20 0 BDADRL O=C([O-])CCCNc1ncccc1C(=O)[O-] ZINC000074370555 398319729 /nfs/dbraw/zinc/31/97/29/398319729.db2.gz BEIKRKLHBWLANA-UHFFFAOYSA-N -2 0 224.216 1.057 20 0 BDADRL O=C([O-])c1ccc(-n2[n-]c3c(c2=O)CCC3)cn1 ZINC000634610498 343006630 /nfs/dbraw/zinc/00/66/30/343006630.db2.gz YWWQPLQISSROTE-MRVPVSSYSA-N -2 0 245.238 1.283 20 0 BDADRL CC[C@H](N=c1[n-]c(C(C)=O)c(C)s1)C(=O)[O-] ZINC000647458412 385044530 /nfs/dbraw/zinc/04/45/30/385044530.db2.gz GAPVDDAPGYDWIG-ZETCQYMHSA-N -2 0 242.300 1.351 20 0 BDADRL CC[C@H](N=c1[n-]nc(C2CC2)s1)C(=O)[O-] ZINC000647458346 385045493 /nfs/dbraw/zinc/04/54/93/385045493.db2.gz AFOLJDJHPCNYDY-LURJTMIESA-N -2 0 227.289 1.113 20 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212.249 1.094 20 0 BDADRL CCCCNc1ccc(P(=O)([O-])[O-])cc1 ZINC001162204943 964865281 /nfs/dbraw/zinc/86/52/81/964865281.db2.gz BCDJQXIJZQIUKG-UHFFFAOYSA-N -2 0 229.216 1.702 20 0 BDADRL Cc1cc(NCCOP(=O)([O-])[O-])cnc1C ZINC001168591157 966957253 /nfs/dbraw/zinc/95/72/53/966957253.db2.gz JMZOCWBAJWIFHY-UHFFFAOYSA-N -2 0 246.203 1.220 20 0 BDADRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccncn2)c1 ZINC001250493574 967968047 /nfs/dbraw/zinc/96/80/47/967968047.db2.gz VSLHDDWEOLDUGJ-UHFFFAOYSA-N -2 0 244.206 1.540 20 0 BDADRL Cc1ncc(Nc2ccccc2C(=O)[O-])c(=O)[nH]1 ZINC001210965292 970090939 /nfs/dbraw/zinc/09/09/39/970090939.db2.gz LSDWCFDSHAIISC-UHFFFAOYSA-N -2 0 245.238 1.932 20 0 BDADRL C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]OC1CCCCC1 ZINC001594227443 977565216 /nfs/dbraw/zinc/56/52/16/977565216.db2.gz LBNKXJQBNVWSMR-PELKAZGASA-N -2 0 241.287 1.478 20 0 BDADRL CCC[C@](C)(NC(=O)CCCC(=O)[O-])C(=O)[O-] ZINC001595547307 981419246 /nfs/dbraw/zinc/41/92/46/981419246.db2.gz MGICTFDZQOKQDY-NSHDSACASA-N -2 0 245.275 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Cc1[n-]n(-c2ccc(C(=O)[O-])cn2)c(=O)c1C ZINC000634609682 343005589 /nfs/dbraw/zinc/00/55/89/343005589.db2.gz IZYAWPJTYUBVAK-ZCFIWIBFSA-N -2 0 233.227 1.138 20 0 BDADRL C[C@H](CC(=O)[O-])N=c1nc(C(C)(C)C)o[n-]1 ZINC000416427059 386303324 /nfs/dbraw/zinc/30/33/24/386303324.db2.gz OMXGRBKGPCFKOG-ZCFIWIBFSA-N -2 0 227.264 1.064 20 0 BDADRL CC(C)c1noc(=NCCC(C)(C)C(=O)[O-])[n-]1 ZINC000424376192 387999183 /nfs/dbraw/zinc/99/91/83/387999183.db2.gz OWINRROFMGICFB-UHFFFAOYSA-N -2 0 241.291 1.528 20 0 BDADRL CC[C@H](C(=O)[O-])C(=O)[N-]OCc1ccccc1 ZINC000148792300 959013129 /nfs/dbraw/zinc/01/31/29/959013129.db2.gz LXDPKWBVMBIJAO-JTQLQIEISA-N -2 0 237.255 1.345 20 0 BDADRL Cc1cc(=O)[n-]c(O[C@@H](C)C2=CC=C[CH]2)n1 ZINC001226159203 963084467 /nfs/dbraw/zinc/08/44/67/963084467.db2.gz IVNYATDTDSGTET-VIFPVBQESA-N -2 0 217.248 1.958 20 0 BDADRL