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(c1c([O-])cccc1[O-])c1c([O-])cccc1[O-] ZINC000095627627 371309094 /nfs/dbraw/zinc/30/90/94/371309094.db2.gz ZAWLNMSXOOVKJF-UHFFFAOYSA-N -4 3 246.218 1.740 40 0 BDABHL Cc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000051753122 384683399 /nfs/dbraw/zinc/68/33/99/384683399.db2.gz QHLSATVWZVGPFW-UHFFFAOYSA-N -2 3 244.250 1.367 40 0 BDABHL O=C([O-])[C@]12CC1=C([O-])c1cc(F)ccc1O2 ZINC000085392647 385159850 /nfs/dbraw/zinc/15/98/50/385159850.db2.gz CMFJHHMSEXGISQ-CPCISQLKSA-N -2 3 222.171 1.244 40 0 BDABHL CCc1nnc([N-]c2nc([O-])cs2)s1 ZINC000000317415 172059435 /nfs/dbraw/zinc/05/94/35/172059435.db2.gz OHSKSVMKLSCKGB-UHFFFAOYSA-N -2 3 228.302 1.142 40 0 BDABHL Cc1cc(=O)n(C(=O)c2ccc([O-])cc2)[n-]1 ZINC000006201191 178200736 /nfs/dbraw/zinc/20/07/36/178200736.db2.gz INMYSFLVDLYGBT-UHFFFAOYSA-N -2 3 218.212 1.291 40 0 BDABHL O=C(c1ccco1)c1ccc([O-])cc1[O-] ZINC000005581158 346623506 /nfs/dbraw/zinc/62/35/06/346623506.db2.gz YZMRHNSJNKUYED-UHFFFAOYSA-N -2 3 204.181 1.922 40 0 BDABHL O=C(CP(=O)([O-])[O-])c1cccs1 ZINC000001633340 182006328 /nfs/dbraw/zinc/00/63/28/182006328.db2.gz BBYVTDZBKUXZSK-UHFFFAOYSA-N -2 3 206.159 1.109 40 0 BDABHL O=c1c2ccccc2[n-]c2n[n-]c(=S)n21 ZINC000102934043 384736535 /nfs/dbraw/zinc/73/65/35/384736535.db2.gz INHHOOZWMOSMGF-UHFFFAOYSA-N -2 3 218.241 1.233 40 0 BDABHL Cc1c([O-])c(Br)c(=O)[n-]c1Cl ZINC000071255553 187275415 /nfs/dbraw/zinc/27/54/15/187275415.db2.gz YDAYMAMIUIWGJL-UHFFFAOYSA-N -2 3 238.468 1.805 40 0 BDABHL COc1cc([O-])c(Br)cc1C(=O)[O-] ZINC000169796169 187303899 /nfs/dbraw/zinc/30/38/99/187303899.db2.gz TTWBMKPBTYNQGI-UHFFFAOYSA-N -2 3 247.044 1.862 40 0 BDABHL O=C([O-])c1cnc(Cc2ccccc2F)[n-]c1=O ZINC000050103011 384590532 /nfs/dbraw/zinc/59/05/32/384590532.db2.gz RUJQFZVSJVJCQI-UHFFFAOYSA-N -2 3 248.213 1.198 40 0 BDABHL O=C([O-])[C@]12CC1=C([O-])c1cc(Cl)ccc1O2 ZINC000085392653 385158696 /nfs/dbraw/zinc/15/86/96/385158696.db2.gz LHXHNRKGTMLANW-CPCISQLKSA-N -2 3 238.626 1.758 40 0 BDABHL COc1ccc(NCP(=O)([O-])[O-])cc1 ZINC000222850138 175151674 /nfs/dbraw/zinc/15/16/74/175151674.db2.gz ZBORNTBBBCNBIO-UHFFFAOYSA-N -2 3 217.161 1.242 40 0 BDABHL CCC[C@@H](C)Nc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000217673345 169372045 /nfs/dbraw/zinc/37/20/45/169372045.db2.gz YIDLLNOMPOUBJD-ZCFIWIBFSA-N -2 3 225.248 1.069 40 0 BDABHL O=C([O-])c1ccc(Nc2nc([O-])cc(=O)[n-]2)cc1 ZINC000055134791 384869828 /nfs/dbraw/zinc/86/98/28/384869828.db2.gz KJHMOQFNHKRFMO-UHFFFAOYSA-N -3 3 247.210 1.040 40 0 BDABHL Cc1c(=O)[n-]c(-c2ccccc2)nc1C(=O)[O-] ZINC000017303368 176044477 /nfs/dbraw/zinc/04/44/77/176044477.db2.gz MNIFIVUBTJGQLR-ZETCQYMHSA-N -2 3 230.223 1.135 40 0 BDABHL FC(F)(F)c1nc2nncc-2c([S-])[n-]1 ZINC000004714971 342751046 /nfs/dbraw/zinc/75/10/46/342751046.db2.gz FYZDBOWURLBXKV-UHFFFAOYSA-N -2 3 220.179 1.660 40 0 BDABHL Cc1cccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000020156520 342972922 /nfs/dbraw/zinc/97/29/22/342972922.db2.gz PPDDKMAOZFTQOA-UHFFFAOYSA-N -2 3 230.223 1.444 40 0 BDABHL N[C@H](C(=O)[O-])c1cc(Cl)c([O-])c(Cl)c1 ZINC000034417047 344079471 /nfs/dbraw/zinc/07/94/71/344079471.db2.gz XNKWTOZWDSBIST-LURJTMIESA-N -2 3 236.054 1.783 40 0 BDABHL CCc1ccc2[n-]nc(CCC(=O)[O-])c(=O)c2c1 ZINC000001565238 368648547 /nfs/dbraw/zinc/64/85/47/368648547.db2.gz SMEWAPAUGYJGMP-UHFFFAOYSA-N -2 3 246.266 1.503 40 0 BDABHL O=C([O-])c1cnc(NCc2ccccc2)[n-]c1=O ZINC000148482279 384890948 /nfs/dbraw/zinc/89/09/48/384890948.db2.gz YAGYPPBCCPBUGT-UHFFFAOYSA-N -2 3 245.238 1.080 40 0 BDABHL CC(=O)c1c(O)c(C)c([O-])c(C)c1CC(=O)[O-] ZINC000039559716 388409739 /nfs/dbraw/zinc/40/97/39/388409739.db2.gz OWTQYBKDLMPBEH-UHFFFAOYSA-N -2 3 238.239 1.544 40 0 biogenic,in-vitro BDABHL Cc1cc(=O)n(C(=O)Nc2ccccc2[O-])[n-]1 ZINC000009926850 178201038 /nfs/dbraw/zinc/20/10/38/178201038.db2.gz KPMAYWNMDOOJCF-UHFFFAOYSA-N -2 3 233.227 1.683 40 0 BDABHL Cc1ccc(-c2[n-]nc([O-])c(=O)c2Cl)cc1 ZINC000005387271 178316510 /nfs/dbraw/zinc/31/65/10/178316510.db2.gz YCFFESHYOKCUDK-UHFFFAOYSA-N -2 3 236.658 1.692 40 0 BDABHL Nc1cccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000144055795 384751849 /nfs/dbraw/zinc/75/18/49/384751849.db2.gz MQXZXDZVDCBYDW-UHFFFAOYSA-N -2 3 231.211 1.130 40 0 BDABHL O=C([O-])[C@@]12CC1=C([O-])c1cc(F)ccc1O2 ZINC000085392650 385159662 /nfs/dbraw/zinc/15/96/62/385159662.db2.gz CMFJHHMSEXGISQ-RDDDGLTNSA-N -2 3 222.171 1.244 40 0 BDABHL Nc1c(C(=O)[O-])cnc2cc(C(=O)[O-])ccc12 ZINC000040174306 342959027 /nfs/dbraw/zinc/95/90/27/342959027.db2.gz LAKFINCWYXVFPD-UHFFFAOYSA-N -2 3 232.195 1.213 40 0 BDABHL N[C@@H](C(=O)[O-])c1cc(Cl)c([O-])c(Cl)c1 ZINC000034581759 344080667 /nfs/dbraw/zinc/08/06/67/344080667.db2.gz XNKWTOZWDSBIST-ZCFIWIBFSA-N -2 3 236.054 1.783 40 0 BDABHL O=C(Nc1ccccc1)Nc1nc([O-])cc(=O)[n-]1 ZINC000016489669 182375394 /nfs/dbraw/zinc/37/53/94/182375394.db2.gz DXUGDAPXVWHSFL-UHFFFAOYSA-N -2 3 246.226 1.120 40 0 BDABHL O=c1[n-]cncc1-c1ccc([O-])c(F)c1 ZINC000096301874 384830366 /nfs/dbraw/zinc/83/03/66/384830366.db2.gz KFMVEPHRONKMIL-UHFFFAOYSA-N -2 3 206.176 1.282 40 0 BDABHL O=C([O-])Cc1ccc([O-])c2ncccc12 ZINC000034084726 385273972 /nfs/dbraw/zinc/27/39/72/385273972.db2.gz CJSVAYGVUXBHLS-UHFFFAOYSA-N -2 3 203.197 1.568 40 0 BDABHL Cc1ccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)cc1C ZINC000022124077 178338308 /nfs/dbraw/zinc/33/83/08/178338308.db2.gz QKHNRMUEKREEKN-UHFFFAOYSA-N -2 3 244.250 1.752 40 0 BDABHL O=C([O-])c1cnc(Cc2cccc(F)c2)[n-]c1=O ZINC000050103003 384590370 /nfs/dbraw/zinc/59/03/70/384590370.db2.gz GLFGSUSNMXPOOZ-UHFFFAOYSA-N -2 3 248.213 1.198 40 0 BDABHL O=C([O-])CCc1cnc(-c2ccccc2)[n-]c1=O ZINC000211879962 385697473 /nfs/dbraw/zinc/69/74/73/385697473.db2.gz PEAWNLVVDCYOJY-UHFFFAOYSA-N -2 3 244.250 1.454 40 0 BDABHL Cc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)c([O-])c1 ZINC000045953741 343012827 /nfs/dbraw/zinc/01/28/27/343012827.db2.gz MPEGXTFPEAEOJC-QMMMGPOBSA-N -2 3 235.239 1.138 40 0 BDABHL O=C([O-])c1cnc2[n-]c(Cl)ccc-2c1=O ZINC000034071009 343264319 /nfs/dbraw/zinc/26/43/19/343264319.db2.gz WVJHVGUQIGITRJ-UHFFFAOYSA-N -2 3 224.603 1.687 40 0 BDABHL Cc1cccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000020156521 342972845 /nfs/dbraw/zinc/97/28/45/342972845.db2.gz XPSWSXXBAPHONW-UHFFFAOYSA-N -2 3 244.250 1.372 40 0 BDABHL O=C([O-])c1cnc(Cc2ccc(F)cc2)[n-]c1=O ZINC000040543681 342973996 /nfs/dbraw/zinc/97/39/96/342973996.db2.gz RZJOMIBUBLJSQU-UHFFFAOYSA-N -2 3 248.213 1.610 40 0 BDABHL O=C([O-])c1cnc(NC2CCCCC2)[n-]c1=O ZINC000217674792 385891331 /nfs/dbraw/zinc/89/13/31/385891331.db2.gz HTMNKJGCGGIUKZ-UHFFFAOYSA-N -2 3 237.259 1.213 40 0 BDABHL COc1ccc(Cc2nc([O-])cc(=O)[n-]2)cc1 ZINC000022113372 188109495 /nfs/dbraw/zinc/10/94/95/188109495.db2.gz FWJJHSQWJQNUTE-UHFFFAOYSA-N -2 3 232.239 1.487 40 0 BDABHL CCCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000020212934 169334304 /nfs/dbraw/zinc/33/43/04/169334304.db2.gz YOFJYPRQNJSAPK-UHFFFAOYSA-N -2 3 215.274 1.544 40 0 BDABHL O=C([O-])Cc1cnc(C2CCCCC2)[n-]c1=O ZINC000211767821 385693309 /nfs/dbraw/zinc/69/33/09/385693309.db2.gz QDFQDCLUJQSGHZ-UHFFFAOYSA-N -2 3 236.271 1.445 40 0 BDABHL CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])C(=O)C=C2[O-] ZINC000217629325 188179029 /nfs/dbraw/zinc/17/90/29/188179029.db2.gz DXZCMWVICIMLIQ-NEPJUHHUSA-N -2 3 224.256 1.426 40 0 BDABHL O=C1[N-]C(=O)/C(=C/c2ccc([O-])c(Cl)c2)N1 ZINC000100460153 384329505 /nfs/dbraw/zinc/32/95/05/384329505.db2.gz NTGFRCCWVXVTOT-DAXSKMNVSA-N -2 3 238.630 1.226 40 0 BDABHL COc1ccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000020134339 175040854 /nfs/dbraw/zinc/04/08/54/175040854.db2.gz SNDDUUFBKLSGCP-UHFFFAOYSA-N -2 3 246.222 1.144 40 0 BDABHL O=C([O-])CCC(=O)c1cc(F)ccc1[O-] ZINC000062714224 385695740 /nfs/dbraw/zinc/69/57/40/385695740.db2.gz GEGQHBJMVLXZQV-UHFFFAOYSA-N -2 3 212.176 1.579 40 0 BDABHL COc1cccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)c1 ZINC000049470037 175236180 /nfs/dbraw/zinc/23/61/80/175236180.db2.gz UGAIVBFNFSCYAF-UHFFFAOYSA-N -2 3 246.222 1.144 40 0 BDABHL O=C([O-])c1ccccc1-c1n[n-]c(=S)[nH]c1=O ZINC000033680007 387956053 /nfs/dbraw/zinc/95/60/53/387956053.db2.gz LXHNSUNZVKHOSY-UHFFFAOYSA-N -2 3 249.251 1.605 40 0 BDABHL Cc1cc([O-])c(C(=O)[O-])c(=O)n1-c1ccccc1 ZINC000095094161 178195717 /nfs/dbraw/zinc/19/57/17/178195717.db2.gz XVVMYONBRYUQJZ-UHFFFAOYSA-N -2 3 245.234 1.550 40 0 BDABHL O=C([O-])[C@@]12C[C@H]3C[C@@H](C1)C(P(=O)([O-])[O-])=C[C@H]32 ZINC000001633432 342706469 /nfs/dbraw/zinc/70/64/69/342706469.db2.gz SXBBKMOVSMMCCS-LGVNZDMBSA-N -3 3 244.183 1.179 40 0 BDABHL O=C([O-])c1cc(=O)[n-]c(-c2ccc(F)cc2)n1 ZINC000049470006 343598903 /nfs/dbraw/zinc/59/89/03/343598903.db2.gz IJSQPQSKJVHBFO-UHFFFAOYSA-N -2 3 234.186 1.274 40 0 BDABHL N[C@@H](C(=O)[O-])c1ccc([O-])c(Br)c1 ZINC000096880010 384475379 /nfs/dbraw/zinc/47/53/79/384475379.db2.gz UIEIWONPBWLZGX-SSDOTTSWSA-N -2 3 246.060 1.239 40 0 BDABHL Cc1c2nc(C(=O)[O-])nc-2[n-]cc1Cl ZINC000071257625 177603089 /nfs/dbraw/zinc/60/30/89/177603089.db2.gz RYKIBDCTTBVLNT-UHFFFAOYSA-N -2 3 211.608 1.618 40 0 BDABHL N[C@H](C(=O)[O-])c1ccc([O-])c(Cl)c1 ZINC000008377546 344174689 /nfs/dbraw/zinc/17/46/89/344174689.db2.gz FLZDFFKRJPLFGS-ZETCQYMHSA-N -2 3 201.609 1.130 40 0 in-vivo BDABHL CC1(C)[C@@]2(C)CC[C@]1(C(=O)[O-])C(=O)C=C2[O-] ZINC000217629405 188355947 /nfs/dbraw/zinc/35/59/47/188355947.db2.gz DXZCMWVICIMLIQ-NWDGAFQWSA-N -2 3 224.256 1.426 40 0 BDABHL CNC(=O)c1cc([O-])c(Br)c([O-])c1 ZINC000002504541 173309742 /nfs/dbraw/zinc/30/97/42/173309742.db2.gz QERSTEVWBUZWQF-UHFFFAOYSA-N -2 3 246.060 1.220 40 0 BDABHL Cc1ccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000049469984 178333518 /nfs/dbraw/zinc/33/35/18/178333518.db2.gz PAHUGMKNHXBTSE-UHFFFAOYSA-N -2 3 230.223 1.444 40 0 BDABHL CSc1nc2[n-]c(Cl)nc2c(=O)[n-]1 ZINC000018165067 342932653 /nfs/dbraw/zinc/93/26/53/342932653.db2.gz WGZLACVHDVKXIT-UHFFFAOYSA-N -2 3 216.653 1.022 40 0 BDABHL Cc1[nH]c(=S)[n-]c(=O)c1CCCCC(=O)[O-] ZINC000019862511 180029468 /nfs/dbraw/zinc/02/94/68/180029468.db2.gz LJBOFRXEBHSYIP-UHFFFAOYSA-N -2 3 242.300 1.577 40 0 BDABHL O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2[O-])N1 ZINC000101950858 188334967 /nfs/dbraw/zinc/33/49/67/188334967.db2.gz MTRZKJJPKVYORW-QPJJXVBHSA-N -2 3 238.630 1.226 40 0 BDABHL CCCCc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000223442289 169027895 /nfs/dbraw/zinc/02/78/95/169027895.db2.gz XUUOGZDBYJFNNJ-UHFFFAOYSA-N -2 3 224.260 1.130 40 0 BDABHL CCOCCc1c([O-])nc(SCC)[n-]c1=O ZINC000013571029 385352378 /nfs/dbraw/zinc/35/23/78/385352378.db2.gz CMNCZGYDMIOMHI-UHFFFAOYSA-N -2 3 244.316 1.167 40 0 BDABHL O=C([O-])c1cccc(-c2cnc[n-]c2=O)c1F ZINC000096312776 343669009 /nfs/dbraw/zinc/66/90/09/343669009.db2.gz ZWNUWYRLYGZARV-UHFFFAOYSA-N -2 3 234.186 1.274 40 0 BDABHL O=S(=O)([O-])c1ccc([O-])cc1Cl ZINC000001627219 188274503 /nfs/dbraw/zinc/27/45/03/188274503.db2.gz RYVQCRHDUUSHQX-UHFFFAOYSA-N -2 3 208.622 1.292 40 0 BDABHL O=C([O-])c1cccc(-c2cnc[n-]c2=O)c1 ZINC000096301392 371458871 /nfs/dbraw/zinc/45/88/71/371458871.db2.gz ZPUIDILTXIMJQR-UHFFFAOYSA-N -2 3 216.196 1.547 40 0 BDABHL CSc1nc2nc(C)nc-2c([S-])[n-]1 ZINC000004429590 342747959 /nfs/dbraw/zinc/74/79/59/342747959.db2.gz YEOBXUDVBHOSTM-UHFFFAOYSA-N -2 3 212.303 1.672 40 0 BDABHL CCCSc1nc([O-])c(CC)c(=O)[n-]1 ZINC000019597163 169341778 /nfs/dbraw/zinc/34/17/78/169341778.db2.gz QGVXTRWIZCIGDO-UHFFFAOYSA-N -2 3 214.290 1.540 40 0 BDABHL CSC(=S)[N-]CC[N-]C(=S)SC ZINC000004293383 388398528 /nfs/dbraw/zinc/39/85/28/388398528.db2.gz KUUUDIJBRGBBNC-UHFFFAOYSA-N -2 3 240.444 1.461 40 0 BDABHL O=C([O-])c1cc(=O)[n-]c(Cc2ccccc2)n1 ZINC000016857701 342916257 /nfs/dbraw/zinc/91/62/57/342916257.db2.gz ITQOLQHEPHAYSO-UHFFFAOYSA-N -2 3 230.223 1.059 40 0 BDABHL O=C([O-])c1cnc(-c2cccc(F)c2)[n-]c1=O ZINC000045956904 343012755 /nfs/dbraw/zinc/01/27/55/343012755.db2.gz HZUWLFZBLIYXLE-UHFFFAOYSA-N -2 3 234.186 1.687 40 0 BDABHL O=S(=O)([O-])c1cccc2c3[n-]nnc3ccc21 ZINC000031494230 356483369 /nfs/dbraw/zinc/48/33/69/356483369.db2.gz RTMRNNXPVGAAJD-UHFFFAOYSA-N -2 3 249.251 1.358 40 0 BDABHL O=S(=O)([O-])c1cccc2c3n[n-]nc3ccc21 ZINC000031494230 356483374 /nfs/dbraw/zinc/48/33/74/356483374.db2.gz RTMRNNXPVGAAJD-UHFFFAOYSA-N -2 3 249.251 1.358 40 0 BDABHL O=C([O-])c1cc(-c2cnc[n-]c2=O)ccc1F ZINC000096301426 371457357 /nfs/dbraw/zinc/45/73/57/371457357.db2.gz IAHOKWZLHWUZAN-UHFFFAOYSA-N -2 3 234.186 1.687 40 0 BDABHL CCOC(=O)c1c([O-])c2ccccc2n([O-])c1=O ZINC000016683022 170288993 /nfs/dbraw/zinc/28/89/93/170288993.db2.gz GVCIMUOCKPSVHS-UHFFFAOYSA-N -2 3 249.222 1.121 40 0 BDABHL CN(C)[C@H](c1ccccc1)P(=O)([O-])[O-] ZINC000005599754 342766655 /nfs/dbraw/zinc/76/66/55/342766655.db2.gz VNAVXNXLUFFUNS-VIFPVBQESA-N -2 3 215.189 1.425 40 0 BDABHL O=Cc1cc(CCC(=O)[O-])c2cccnc2c1[O-] ZINC000057347183 259328365 /nfs/dbraw/zinc/32/83/65/259328365.db2.gz XIZFETLFBLQBDX-UHFFFAOYSA-N -2 3 245.234 1.770 40 0 BDABHL O=C([O-])c1n[n-]c(NC(=O)Nc2ccccc2)n1 ZINC000006927561 182376261 /nfs/dbraw/zinc/37/62/61/182376261.db2.gz WCWNNZHQUBBLSC-UHFFFAOYSA-N -2 3 247.214 1.147 40 0 BDABHL O=C([O-])c1n[nH]c([N-]C(=O)Nc2ccccc2)n1 ZINC000006927561 182376263 /nfs/dbraw/zinc/37/62/63/182376263.db2.gz WCWNNZHQUBBLSC-UHFFFAOYSA-N -2 3 247.214 1.147 40 0 BDABHL O=C([O-])[C@@]12CC1=C([O-])c1cc(Cl)ccc1O2 ZINC000085392657 385158436 /nfs/dbraw/zinc/15/84/36/385158436.db2.gz LHXHNRKGTMLANW-RDDDGLTNSA-N -2 3 238.626 1.758 40 0 BDABHL Cc1ccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000049468567 178338826 /nfs/dbraw/zinc/33/88/26/178338826.db2.gz QBXLGFCZJMQUHV-UHFFFAOYSA-N -2 3 244.250 1.372 40 0 BDABHL N[C@@H](C(=O)[O-])c1ccc([O-])c(Cl)c1 ZINC000008377559 346560376 /nfs/dbraw/zinc/56/03/76/346560376.db2.gz FLZDFFKRJPLFGS-SSDOTTSWSA-N -2 3 201.609 1.130 40 0 in-vitro BDABHL O=C([O-])[C@]12CC1=C([O-])c1cc(F)ccc1O2 ZINC000103702426 384369891 /nfs/dbraw/zinc/36/98/91/384369891.db2.gz CMFJHHMSEXGISQ-HQJQHLMTSA-N -2 3 222.171 1.244 40 0 BDABHL CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])C(=O)C=C2[O-] ZINC000217628878 168003293 /nfs/dbraw/zinc/00/32/93/168003293.db2.gz JXGUXCHDZYLMNS-KBUNVGBDSA-N -2 3 210.229 1.036 40 0 BDABHL Cc1ccc(N2C[C@H](C(=O)[O-])CC2=O)c([O-])c1 ZINC000045953738 343012832 /nfs/dbraw/zinc/01/28/32/343012832.db2.gz MPEGXTFPEAEOJC-MRVPVSSYSA-N -2 3 235.239 1.138 40 0 BDABHL CN(C)[C@@H](c1ccccc1)P(=O)([O-])[O-] ZINC000001720886 342711130 /nfs/dbraw/zinc/71/11/30/342711130.db2.gz VNAVXNXLUFFUNS-SECBINFHSA-N -2 3 215.189 1.425 40 0 BDABHL Cc1cccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)c1 ZINC000049469977 343598971 /nfs/dbraw/zinc/59/89/71/343598971.db2.gz MRXDFWGSRZCWFD-UHFFFAOYSA-N -2 3 230.223 1.444 40 0 BDABHL O=C([O-])c1cc(=O)[n-]c(CCc2ccccc2)n1 ZINC000049470235 343599628 /nfs/dbraw/zinc/59/96/28/343599628.db2.gz APMMDBFHRWKQMU-UHFFFAOYSA-N -2 3 244.250 1.253 40 0 BDABHL Cc1ccc(C)c(CP(=O)([O-])[O-])c1 ZINC000032599765 385173080 /nfs/dbraw/zinc/17/30/80/385173080.db2.gz PIBVXZJQGLZTNM-UHFFFAOYSA-N -2 3 200.174 1.981 40 0 BDABHL O=C([O-])c1cccc([O-])c1C(=O)N1CCCCC1 ZINC000219332933 526393030 /nfs/dbraw/zinc/39/30/30/526393030.db2.gz ZXBFUDYLPCHERJ-UHFFFAOYSA-N -2 3 249.266 1.717 40 0 BDABHL CCC[C@H](C)Nc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000217673414 385890760 /nfs/dbraw/zinc/89/07/60/385890760.db2.gz YIDLLNOMPOUBJD-LURJTMIESA-N -2 3 225.248 1.069 40 0 BDABHL Cc1cc(=O)[n-]c(-c2ccc(C(=O)[O-])cc2)n1 ZINC000033976371 343263358 /nfs/dbraw/zinc/26/33/58/343263358.db2.gz BALBGFFTIGUIRY-UHFFFAOYSA-N -2 3 230.223 1.444 40 0 BDABHL O=Cc1c([O-])cccc1OCCCCC(=O)[O-] ZINC000001842636 383937450 /nfs/dbraw/zinc/93/74/50/383937450.db2.gz NSUDGNLOXMLAEB-UHFFFAOYSA-N -2 3 238.239 1.838 40 0 in-man BDABHL Cc1ccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000020134336 178338762 /nfs/dbraw/zinc/33/87/62/178338762.db2.gz OWWHSCHWTMBPTH-UHFFFAOYSA-N -2 3 230.223 1.444 40 0 BDABHL O=C([O-])CCc1cnc(C2CC2)[n-]c1=O ZINC000107149332 182455094 /nfs/dbraw/zinc/45/50/94/182455094.db2.gz FLYGSCVXVQYFSP-UHFFFAOYSA-N -2 3 208.217 1.077 40 0 BDABHL N[C@H](C(=O)[O-])c1ccc([O-])c(Br)c1 ZINC000072196617 384454829 /nfs/dbraw/zinc/45/48/29/384454829.db2.gz UIEIWONPBWLZGX-ZETCQYMHSA-N -2 3 246.060 1.239 40 0 BDABHL O=C([O-])Cc1cnc(-c2ccc(F)cc2)[n-]c1=O ZINC000022123965 384734347 /nfs/dbraw/zinc/73/43/47/384734347.db2.gz ZFAXYPMRWFSFKB-UHFFFAOYSA-N -2 3 248.213 1.203 40 0 BDABHL CC1(C)[C@H]2CC[C@]1(C(=O)[O-])C(=O)C=C2[O-] ZINC000217629131 168010235 /nfs/dbraw/zinc/01/02/35/168010235.db2.gz JXGUXCHDZYLMNS-UPONEAKYSA-N -2 3 210.229 1.036 40 0 BDABHL Cc1ccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc1C ZINC000049469992 178333094 /nfs/dbraw/zinc/33/30/94/178333094.db2.gz WUECHXQEBCGICE-UHFFFAOYSA-N -2 3 244.250 1.752 40 0 BDABHL Cc1cc(=O)n(C(=O)c2ccccc2[O-])[n-]1 ZINC000005296588 346616937 /nfs/dbraw/zinc/61/69/37/346616937.db2.gz WVQMNFHYJBWNDO-UHFFFAOYSA-N -2 3 218.212 1.141 40 0 BDABHL Cc1ncc2c(c1[O-])CO[P@](=O)([O-])OC2 ZINC000013555417 180178536 /nfs/dbraw/zinc/17/85/36/180178536.db2.gz KCAJHODRYGNBSX-UHFFFAOYSA-N -2 3 231.144 1.243 40 0 in-vitro BDABHL O=C([O-])c1cc2c(Br)nc[n-]c-2n1 ZINC000091302195 384115277 /nfs/dbraw/zinc/11/52/77/384115277.db2.gz GJTZRAMZDFKZCN-UHFFFAOYSA-N -2 3 242.032 1.419 40 0 BDABHL Cc1c(=O)[n-]c(-c2ccccc2)nc1C(=O)[O-] ZINC000004806107 177058683 /nfs/dbraw/zinc/05/86/83/177058683.db2.gz MNIFIVUBTJGQLR-SSDOTTSWSA-N -2 3 230.223 1.135 40 0 BDABHL O=C([O-])CCc1ccc([O-])c2ncccc12 ZINC000026506494 387443448 /nfs/dbraw/zinc/44/34/48/387443448.db2.gz WPAQHRDBFJMQSG-UHFFFAOYSA-N -2 3 217.224 1.958 40 0 BDABHL O=C(c1cccc(O)c1)c1c([O-])cc(O)cc1[O-] ZINC000000896125 342694519 /nfs/dbraw/zinc/69/45/19/342694519.db2.gz QWRYPHZJTWQLFX-UHFFFAOYSA-N -2 3 246.218 1.740 40 0 biogenic,in-vitro BDABHL Cc1nc(C)c(Cc2ccc(C(=O)[O-])o2)c(=O)[n-]1 ZINC000008728916 346683652 /nfs/dbraw/zinc/68/36/52/346683652.db2.gz IVPLTXPJYYAZBQ-UHFFFAOYSA-N -2 3 248.238 1.681 40 0 BDABHL O=C([O-])c1cnc(C2CCCCC2)[n-]c1=O ZINC000050102980 384107368 /nfs/dbraw/zinc/10/73/68/384107368.db2.gz KRTPMMPSWNLACG-UHFFFAOYSA-N -2 3 222.244 1.516 40 0 BDABHL CCCCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000086323198 384638424 /nfs/dbraw/zinc/63/84/24/384638424.db2.gz RSZXNWVCAXONHY-UHFFFAOYSA-N -2 3 224.260 1.048 40 0 BDABHL O=C([O-])Cc1ccc([O-])cc1Br ZINC000083072634 384741169 /nfs/dbraw/zinc/74/11/69/384741169.db2.gz DYIKUAMKHXANMT-UHFFFAOYSA-N -2 3 231.045 1.782 40 0 BDABHL COc1ccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000049470045 175038407 /nfs/dbraw/zinc/03/84/07/175038407.db2.gz XTRBGDHIZAXFLS-UHFFFAOYSA-N -2 3 246.222 1.144 40 0 BDABHL