smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[O-])cc(O)c1O 13542951 571987587 /nfs/dbraw/zinc/98/75/87/571987587.db2.gz GGUKSPTUCLPPNY-UHFFFAOYSA-N -1 0 168.148 1.104 10 10 ADCERM CC(=O)C(=O)C(C)(C)CCC(=O)[O-] 238043419 572915893 /nfs/dbraw/zinc/91/58/93/572915893.db2.gz PWOATNUIBCSAJO-UHFFFAOYSA-N -1 0 186.207 1.036 10 10 ADCERM C[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1O 104528438 572996059 /nfs/dbraw/zinc/99/60/59/572996059.db2.gz CREVTCXPLSAFMM-RXMQYKEDSA-N -1 0 181.191 1.110 10 10 ADCERM [O-]c1csc2cc[nH]c12 104612245 573071965 /nfs/dbraw/zinc/07/19/65/573071965.db2.gz YIWNATDNVZSNIW-UHFFFAOYSA-N -1 0 139.179 1.935 10 10 ADCERM C[C@H](Cc1cccc(O)c1O)C(=O)[O-] 206136876 573238839 /nfs/dbraw/zinc/23/88/39/573238839.db2.gz RVXWMWCKSGWDDJ-ZCFIWIBFSA-N -1 0 196.202 1.361 10 10 ADCERM [O-]c1c(F)cc(F)c(F)c1CNO 257989250 573272836 /nfs/dbraw/zinc/27/28/36/573272836.db2.gz FHXLJSDQVGLURR-UHFFFAOYSA-N -1 0 193.124 1.288 10 10 ADCERM CC(=CC=CN=[N+]=[N-])C(=O)[O-] 687748471 571943298 /nfs/dbraw/zinc/94/32/98/571943298.db2.gz JMRMKCWBAGOYFY-HZDAAVBUSA-N -1 0 153.141 1.841 10 10 ADCERM O=Cc1c(F)cc([O-])c(O)c1F 32220101 571971182 /nfs/dbraw/zinc/97/11/82/571971182.db2.gz KWHDZAGKJMRNBM-UHFFFAOYSA-N -1 0 174.102 1.189 10 10 ADCERM CCc1cc(O)c(O)c(C(=O)[O-])c1 34101778 572055142 /nfs/dbraw/zinc/05/51/42/572055142.db2.gz DNIUGLPAZRMKLG-UHFFFAOYSA-N -1 0 182.175 1.358 10 10 ADCERM [N-]=[N+]=NCC(CN=[N+]=[N-])C(=O)[O-] 224777634 573069137 /nfs/dbraw/zinc/06/91/37/573069137.db2.gz MRWUXGBLILLJPJ-UHFFFAOYSA-N -1 0 170.132 1.308 10 10 ADCERM NC(=O)N=Nc1ccccc1C(=O)[O-] 308280384 573135087 /nfs/dbraw/zinc/13/50/87/573135087.db2.gz XPJRKTPUCZXQKR-UHFFFAOYSA-N -1 0 193.162 1.547 10 10 ADCERM O=C([O-])[C@H]1CCCC1=S 104724698 573217253 /nfs/dbraw/zinc/21/72/53/573217253.db2.gz UCHMXSBSJAEXOC-BYPYZUCNSA-N -1 0 144.195 1.241 10 10 ADCERM [O-]c1c(F)cc(Cl)cc1CNO 257981743 573259160 /nfs/dbraw/zinc/25/91/60/573259160.db2.gz DVPOEAGRVWVTCC-UHFFFAOYSA-N -1 0 191.589 1.664 10 10 ADCERM C[C@H]([NH3+])c1c(C(=O)[O-])ccc(F)c1[O-] 211723997 573390362 /nfs/dbraw/zinc/39/03/62/573390362.db2.gz UCZAWPNUHUZPKI-BYPYZUCNSA-N -1 0 199.181 1.249 10 10 ADCERM CONCc1c(F)ccc(F)c1[O-] 258065090 573575127 /nfs/dbraw/zinc/57/51/27/573575127.db2.gz LWEWJOAVEXEWKA-UHFFFAOYSA-N -1 0 189.161 1.321 10 10 ADCERM O=C([O-])/C(F)=C/c1ccc(O)c(O)c1 86722760 573592888 /nfs/dbraw/zinc/59/28/88/573592888.db2.gz WGQROTWQNYNZPV-UTCJRWHESA-N -1 0 198.149 1.493 10 10 ADCERM Cc1cc(O)c(O)c(C)c1CC(=O)[O-] 75598827 573637222 /nfs/dbraw/zinc/63/72/22/573637222.db2.gz BVJOPJYAUDJUSO-UHFFFAOYSA-N -1 0 196.202 1.342 10 10 ADCERM CC[C@@H](C(=O)[O-])c1cccc(O)c1O 144615811 573658434 /nfs/dbraw/zinc/65/84/34/573658434.db2.gz ORHZBLFYBFFRME-ZCFIWIBFSA-N -1 0 196.202 1.676 10 10 ADCERM CC[C@H](C(=O)[O-])c1cccc(O)c1O 144615623 573659252 /nfs/dbraw/zinc/65/92/52/573659252.db2.gz ORHZBLFYBFFRME-LURJTMIESA-N -1 0 196.202 1.676 10 10 ADCERM O=C([O-])/C=C/NCc1ccccc1O 236444029 573681680 /nfs/dbraw/zinc/68/16/80/573681680.db2.gz FRUIDMQSULXDPZ-AATRIKPKSA-N -1 0 193.202 1.080 10 10 ADCERM O=C([O-])/C=C/Sc1nccs1 86896826 573681772 /nfs/dbraw/zinc/68/17/72/573681772.db2.gz MQLONYFTFGXQHS-HNQUOIGGSA-N -1 0 187.245 1.834 10 10 ADCERM Cc1cc([O-])c(C=O)s1 108281247 573719356 /nfs/dbraw/zinc/71/93/56/573719356.db2.gz DLYXHDRKBVQPQQ-UHFFFAOYSA-N -1 0 142.179 1.575 10 10 ADCERM Cc1nc2cc(O)c(O)cc2o1 238498285 573750423 /nfs/dbraw/zinc/75/04/23/573750423.db2.gz NTLODBOCOUQSHH-UHFFFAOYSA-N -1 0 165.148 1.547 10 10 ADCERM [N-]=[N+]=NC=C([O-])c1ccco1 108433156 573792575 /nfs/dbraw/zinc/79/25/75/573792575.db2.gz PZNJRFVTZJDNCH-UHFFFAOYSA-N -1 0 151.125 1.773 10 10 ADCERM COc1cc(O)c(C(=O)[O-])s1 84227738 573798900 /nfs/dbraw/zinc/79/89/00/573798900.db2.gz BXPNYAUPBMAQMT-UHFFFAOYSA-N -1 0 174.177 1.161 10 10 ADCERM Cc1cc(C(=O)[O-])c(F)c(O)c1O 258148074 573820899 /nfs/dbraw/zinc/82/08/99/573820899.db2.gz TXYWRYSMCPFJHX-UHFFFAOYSA-N -1 0 186.138 1.244 10 10 ADCERM C[C@H](OCc1ccc(N)cc1)C(=O)[O-] 43623507 573853132 /nfs/dbraw/zinc/85/31/32/573853132.db2.gz ABKINQMVTRFXMY-ZETCQYMHSA-N -1 0 195.218 1.259 10 10 ADCERM CC1(C)CC(=O)C(=O)C[C@]1(C)C(=O)[O-] 238176030 573877577 /nfs/dbraw/zinc/87/75/77/573877577.db2.gz ZKNMRNBGZIJDEE-SNVBAGLBSA-N -1 0 198.218 1.036 10 10 ADCERM O=C([O-])C(=S)Cc1ccc[nH]1 80774305 573910386 /nfs/dbraw/zinc/91/03/86/573910386.db2.gz QOFGULGSQIOYJS-UHFFFAOYSA-N -1 0 169.205 1.012 10 10 ADCERM CONCc1ccc(F)c(F)c1[O-] 258179067 573913362 /nfs/dbraw/zinc/91/33/62/573913362.db2.gz WLCXVJJDAUKXIK-UHFFFAOYSA-N -1 0 189.161 1.321 10 10 ADCERM CCN1C(=O)C(=C[O-])c2ccccc21 103951825 573941987 /nfs/dbraw/zinc/94/19/87/573941987.db2.gz IBOFTICVBLSLQF-CLFYSBASSA-N -1 0 189.214 1.952 10 10 ADCERM CC(N=[N+]=[N-])(N=[N+]=[N-])C(=O)[O-] 238208713 573955344 /nfs/dbraw/zinc/95/53/44/573955344.db2.gz SLEFCTIUBVJBLL-UHFFFAOYSA-N -1 0 156.105 1.408 10 10 ADCERM CC1(C)C(=O)C(=O)C[C@]1(C)CC(=O)[O-] 238230229 573987598 /nfs/dbraw/zinc/98/75/98/573987598.db2.gz BEXNOYNZSUKODL-SNVBAGLBSA-N -1 0 198.218 1.036 10 10 ADCERM O=C([O-])c1ccc(O)c([C@@H]2CC[NH2+]2)c1 104461003 573989333 /nfs/dbraw/zinc/98/93/33/573989333.db2.gz LSJAEJFEQGMICA-QMMMGPOBSA-N -1 0 193.202 1.125 10 10 ADCERM CC(=O)[C@H]([NH3+])c1c(O)ccc(F)c1C 104497320 574012077 /nfs/dbraw/zinc/01/20/77/574012077.db2.gz NPLPAOUVRXYOJK-JTQLQIEISA-N -1 0 197.209 1.429 10 10 ADCERM C[C@@H]([NH3+])c1cc(C(=O)[O-])c(F)cc1O 104516492 574022336 /nfs/dbraw/zinc/02/23/36/574022336.db2.gz OKXSWKSRVOIKJE-SCSAIBSYSA-N -1 0 199.181 1.249 10 10 ADCERM CC(C)c1ccc(C(=O)[O-])c(O)c1O 896294 560178868 /nfs/dbraw/zinc/17/88/68/560178868.db2.gz ZHDLAGPONFNQMZ-UHFFFAOYSA-N -1 0 196.202 1.919 10 10 in-vitro ADCERM Cc1ccc(CCC(=O)[O-])c(O)c1O 213918051 571690562 /nfs/dbraw/zinc/69/05/62/571690562.db2.gz ADFZNPFPQHOCBO-UHFFFAOYSA-N -1 0 196.202 1.423 10 10 ADCERM C[C@H](COc1ccc(N)cc1)C(=O)[O-] 38055367 571702600 /nfs/dbraw/zinc/70/26/00/571702600.db2.gz CKBKROJYJGOCGC-SSDOTTSWSA-N -1 0 195.218 1.368 10 10 ADCERM Cn1sc2cc([O-])c(O)cc2c1=O 116655425 571715838 /nfs/dbraw/zinc/71/58/38/571715838.db2.gz XQTNNZHXVOZDKC-UHFFFAOYSA-N -1 0 197.215 1.011 10 10 ADCERM O=CC(C(=O)[O-])c1ccccc1 140173320 571727819 /nfs/dbraw/zinc/72/78/19/571727819.db2.gz NVMKRLZSODWEKS-VURMDHGXSA-N -1 0 164.160 1.670 10 10 ADCERM [O-]c1c(CNO)ccc2ocnc12 214232364 571735100 /nfs/dbraw/zinc/73/51/00/571735100.db2.gz NGRJLGFPGWZTGL-UHFFFAOYSA-N -1 0 180.163 1.012 10 10 ADCERM [O-]c1c(CNO)ccc2ncoc12 214232450 571737273 /nfs/dbraw/zinc/73/72/73/571737273.db2.gz CDQOUFFVYNXJEB-UHFFFAOYSA-N -1 0 180.163 1.012 10 10 ADCERM CCOC(=N)c1cc(O)c(O)c(O)c1 140182810 571788070 /nfs/dbraw/zinc/78/80/70/571788070.db2.gz ABLUHKFOYFHHOI-UHFFFAOYSA-N -1 0 197.190 1.165 10 10 ADCERM CC(C)C(=S)C(=O)[O-] 37637255 571790717 /nfs/dbraw/zinc/79/07/17/571790717.db2.gz VMYSQWXMEMWRMN-UHFFFAOYSA-N -1 0 132.184 1.097 10 10 ADCERM Cc1ccc(Cl)c([O-])c1CNO 214505835 571796602 /nfs/dbraw/zinc/79/66/02/571796602.db2.gz ULBBLQLMPOVEBB-UHFFFAOYSA-N -1 0 187.626 1.833 10 10 ADCERM Cc1ccc(CC(=S)C(=O)[O-])cc1 3874628 571817643 /nfs/dbraw/zinc/81/76/43/571817643.db2.gz YTICCMUFFYTQHS-UHFFFAOYSA-N -1 0 194.255 1.992 10 10 ADCERM CC(=S)C=C([O-])C(F)(F)F 5132100 571831818 /nfs/dbraw/zinc/83/18/18/571831818.db2.gz YSLSNPAXNFTNFK-UHFFFAOYSA-N -1 0 170.155 1.898 10 10 ADCERM CN/N=N\c1ccc(C(=O)[O-])cc1 5132990 571833302 /nfs/dbraw/zinc/83/33/02/571833302.db2.gz BOCQEKBKBUOBCR-UHFFFAOYSA-N -1 0 179.179 1.603 10 10 ADCERM O=C([O-])C(=S)C1CCCC1 38246783 571837355 /nfs/dbraw/zinc/83/73/55/571837355.db2.gz AEKBPVPHPAVKIY-UHFFFAOYSA-N -1 0 158.222 1.631 10 10 ADCERM Cc1c(CC(=O)[O-])ccc(O)c1O 6520510 571871449 /nfs/dbraw/zinc/87/14/49/571871449.db2.gz DRDKOSLWHVDWCG-UHFFFAOYSA-N -1 0 182.175 1.033 10 10 ADCERM CC(=CC=CN=[N+]=[N-])C(=O)[O-] 687748472 571942173 /nfs/dbraw/zinc/94/21/73/571942173.db2.gz JMRMKCWBAGOYFY-JVLMNHKTSA-N -1 0 153.141 1.841 10 10 ADCERM O=C([O-])C(=S)Cc1ccccn1 40166126 571943627 /nfs/dbraw/zinc/94/36/27/571943627.db2.gz UUGBTYOEAKNJQV-UHFFFAOYSA-N -1 0 181.216 1.079 10 10 ADCERM O=[N+]([O-])c1ccc([O-])c(C=S)c1 687752081 571950423 /nfs/dbraw/zinc/95/04/23/571950423.db2.gz YZYBEFJCPPHGDL-UHFFFAOYSA-N -1 0 183.188 1.648 10 10 ADCERM Cc1cc2cc(O)c(=O)cc-2[n-]n1 40836397 571962107 /nfs/dbraw/zinc/96/21/07/571962107.db2.gz ITGJFKRFEQQFAX-UHFFFAOYSA-N -1 0 176.175 1.349 10 10 ADCERM C[C@@H](C(=O)[O-])c1cccc(O)c1O 113943919 571971843 /nfs/dbraw/zinc/97/18/43/571971843.db2.gz CCMSNQOGKCTUKR-RXMQYKEDSA-N -1 0 182.175 1.286 10 10 ADCERM O=C([O-])C1=CC=CC(=S)C1=S 139904963 571991182 /nfs/dbraw/zinc/99/11/82/571991182.db2.gz UJXHVZLSDYWEAW-UHFFFAOYSA-N -1 0 184.241 1.307 10 10 ADCERM Nc1ccc(COCCC(=O)[O-])cc1 68959220 572010133 /nfs/dbraw/zinc/01/01/33/572010133.db2.gz UEKFNLWUTIVLND-UHFFFAOYSA-N -1 0 195.218 1.260 10 10 ADCERM CCCC(=O)c1ccc(O)c(O)c1O 34484733 572087020 /nfs/dbraw/zinc/08/70/20/572087020.db2.gz FJTVDEATKNGOFK-UHFFFAOYSA-N -1 0 196.202 1.786 10 10 ADCERM Cc1ccc(CC(=S)C(=O)[O-])o1 34548630 572094158 /nfs/dbraw/zinc/09/41/58/572094158.db2.gz MVTRCMGMWVLKNP-UHFFFAOYSA-N -1 0 184.216 1.585 10 10 ADCERM CN(C)/N=N/c1cnccc1C(=O)[O-] 34568363 572095965 /nfs/dbraw/zinc/09/59/65/572095965.db2.gz SHTFSDUMVMLAIO-ZHACJKMWSA-N -1 0 194.194 1.340 10 10 ADCERM Oc1cccc([S-])c1O 35328929 572159481 /nfs/dbraw/zinc/15/94/81/572159481.db2.gz CXMBJBCPGQIVET-UHFFFAOYSA-N -1 0 142.179 1.387 10 10 ADCERM C[C@H](C(=O)[O-])N(C)c1ccc(N)cc1 43640953 572204648 /nfs/dbraw/zinc/20/46/48/572204648.db2.gz SGRKGUUWPASXNB-SSDOTTSWSA-N -1 0 194.234 1.178 10 10 ADCERM O=[N+]([O-])c1cc(O)c([O-])cc1Cl 113041428 572207094 /nfs/dbraw/zinc/20/70/94/572207094.db2.gz RNWLXOJRHDTWJS-UHFFFAOYSA-N -1 0 189.554 1.659 10 10 ADCERM COc1ccc([N+](=O)[O-])c([O-])c1O 113041708 572207211 /nfs/dbraw/zinc/20/72/11/572207211.db2.gz ZEAGMMDOFUGESR-UHFFFAOYSA-N -1 0 185.135 1.015 10 10 ADCERM [NH3+][C@@H](CC(=O)[O-])c1c([O-])cccc1F 44197101 572365922 /nfs/dbraw/zinc/36/59/22/572365922.db2.gz LPSGKTWHJCJEPX-LURJTMIESA-N -1 0 199.181 1.006 10 10 ADCERM CCCCC(=O)C(=O)CCC(=O)[O-] 238222364 572377117 /nfs/dbraw/zinc/37/71/17/572377117.db2.gz FOQWFMRQJMLCFZ-UHFFFAOYSA-N -1 0 186.207 1.180 10 10 ADCERM CCCC(=O)C(=O)CCCC(=O)[O-] 238224545 572381249 /nfs/dbraw/zinc/38/12/49/572381249.db2.gz WEQHAHKECZVCPI-UHFFFAOYSA-N -1 0 186.207 1.180 10 10 ADCERM CCN(CC(=O)[O-])c1ccc(N)cc1 238222806 572382129 /nfs/dbraw/zinc/38/21/29/572382129.db2.gz MGMCCEXIDBIVBR-UHFFFAOYSA-N -1 0 194.234 1.180 10 10 ADCERM N#CN=Nc1ccc(C(=O)[O-])cc1 308022435 572432997 /nfs/dbraw/zinc/43/29/97/572432997.db2.gz QKFUIFWBFFMWDO-UHFFFAOYSA-N -1 0 175.147 1.950 10 10 ADCERM Nc1ccc2c(c1)NC(=O)C2=C[O-] 308045498 572512418 /nfs/dbraw/zinc/51/24/18/572512418.db2.gz AYESTLXAQHOBFT-QPJJXVBHSA-N -1 0 176.175 1.120 10 10 ADCERM CN(C)N=Nc1cnccc1C(=O)[O-] 256001365 572625104 /nfs/dbraw/zinc/62/51/04/572625104.db2.gz SHTFSDUMVMLAIO-UHFFFAOYSA-N -1 0 194.194 1.340 10 10 ADCERM [N-]=[N+]=NC(=Cc1cc[nH]n1)C(=O)[O-] 308080391 572637829 /nfs/dbraw/zinc/63/78/29/572637829.db2.gz IIBBDTABYYATDD-HWKANZROSA-N -1 0 179.139 1.146 10 10 ADCERM Cc1onc(N=NN(C)C)c1C(=O)[O-] 256011469 572643351 /nfs/dbraw/zinc/64/33/51/572643351.db2.gz XOOXYWYHKWKSJI-UHFFFAOYSA-N -1 0 198.182 1.242 10 10 ADCERM C[C@@H](c1c[nH]cn1)[C@H](N=[N+]=[N-])C(=O)[O-] 238421605 572701848 /nfs/dbraw/zinc/70/18/48/572701848.db2.gz DNNXBGQXWYYNDT-NJGYIYPDSA-N -1 0 195.182 1.277 10 10 ADCERM C[C@H](c1c[nH]cn1)[C@H](N=[N+]=[N-])C(=O)[O-] 238434045 572706690 /nfs/dbraw/zinc/70/66/90/572706690.db2.gz DNNXBGQXWYYNDT-XINAWCOVSA-N -1 0 195.182 1.277 10 10 ADCERM CN(C)N=Nc1cccc(C(=O)[O-])c1 254870658 572744678 /nfs/dbraw/zinc/74/46/78/572744678.db2.gz BCPNATPABYLXNW-UHFFFAOYSA-N -1 0 193.206 1.945 10 10 ADCERM CCC1(CC)CC(=CO)C(=O)O1 307931067 572771379 /nfs/dbraw/zinc/77/13/79/572771379.db2.gz ASZYLFYSGPUYMP-SREVYHEPSA-N -1 0 170.208 1.934 10 10 ADCERM N/N=N/Cc1ccccc1CC(=O)[O-] 238552694 572789497 /nfs/dbraw/zinc/78/94/97/572789497.db2.gz FZWHMUNRGCEDCS-UHFFFAOYSA-N -1 0 193.206 1.140 10 10 ADCERM CC(C)C(C=O)C(=O)[O-] 117913540 572799599 /nfs/dbraw/zinc/79/95/99/572799599.db2.gz WVJAQOHECZSPBR-HWKANZROSA-N -1 0 130.143 1.169 10 10 ADCERM COC(=O)C(=CO)c1ccncc1 308153979 572859139 /nfs/dbraw/zinc/85/91/39/572859139.db2.gz LGNBYDPTKMVAOE-VURMDHGXSA-N -1 0 179.175 1.154 10 10 ADCERM Cc1ccccc1CC(=S)C(=O)[O-] 72414699 572921579 /nfs/dbraw/zinc/92/15/79/572921579.db2.gz PQRWARJIVBKAID-UHFFFAOYSA-N -1 0 194.255 1.992 10 10 ADCERM [O-]c1c(F)ccc(Cl)c1CNO 258207437 572996970 /nfs/dbraw/zinc/99/69/70/572996970.db2.gz YZNDFLNBOMLJMX-UHFFFAOYSA-N -1 0 191.589 1.664 10 10 ADCERM O=C([O-])c1ccc([C@@H]2CC[NH2+]2)c(O)c1 104526697 572997810 /nfs/dbraw/zinc/99/78/10/572997810.db2.gz VJYPKNPLXPCOJX-QMMMGPOBSA-N -1 0 193.202 1.125 10 10 ADCERM [O-]c1cc(C(F)(F)F)sc1CO 113475947 573008807 /nfs/dbraw/zinc/00/88/07/573008807.db2.gz VCUABQZJOVBUCM-UHFFFAOYSA-N -1 0 198.165 1.965 10 10 ADCERM CONCc1cc(F)cc(F)c1[O-] 258214289 573006257 /nfs/dbraw/zinc/00/62/57/573006257.db2.gz ZSDADCDHGRYUMI-UHFFFAOYSA-N -1 0 189.161 1.321 10 10 ADCERM Nc1ccccc1[C@H](C=S)C(=O)[O-] 142003103 573109032 /nfs/dbraw/zinc/10/90/32/573109032.db2.gz NSJCQMQIAHPXBL-ZETCQYMHSA-N -1 0 195.243 1.437 10 10 ADCERM O=C1CC([O-])=CS1 104677646 573174341 /nfs/dbraw/zinc/17/43/41/573174341.db2.gz UHANLZCJTIDVLY-UHFFFAOYSA-N -1 0 116.141 1.159 10 10 ADCERM O=C1CCCc2c1cc(O)c([O-])c2O 104684869 573186351 /nfs/dbraw/zinc/18/63/51/573186351.db2.gz LMTHARYCLPTGMM-UHFFFAOYSA-N -1 0 194.186 1.322 10 10 ADCERM Cc1ccc([C@@H](C)C(=O)[O-])c(O)c1O 257965095 573206384 /nfs/dbraw/zinc/20/63/84/573206384.db2.gz CFPZXFLANYRKPH-ZCFIWIBFSA-N -1 0 196.202 1.594 10 10 ADCERM O=C([O-])[C@@H]1CCCC1=S 104724700 573217512 /nfs/dbraw/zinc/21/75/12/573217512.db2.gz UCHMXSBSJAEXOC-SCSAIBSYSA-N -1 0 144.195 1.241 10 10 ADCERM CC(C)C(C=O)C(=O)[O-] 104729225 573221725 /nfs/dbraw/zinc/22/17/25/573221725.db2.gz WVJAQOHECZSPBR-HYXAFXHYSA-N -1 0 130.143 1.169 10 10 ADCERM CCc1cc(O)c(O)cc1C(=O)[O-] 238335692 573300651 /nfs/dbraw/zinc/30/06/51/573300651.db2.gz KHAZKNLLXKQGIC-UHFFFAOYSA-N -1 0 182.175 1.358 10 10 ADCERM CNc1ccccc1NCC(=O)[O-] 238342238 573321021 /nfs/dbraw/zinc/32/10/21/573321021.db2.gz KXTOQCKBGONQJE-UHFFFAOYSA-N -1 0 180.207 1.225 10 10 ADCERM Cc1c(CC(=O)[O-])cc(O)c(O)c1C 258006157 573351183 /nfs/dbraw/zinc/35/11/83/573351183.db2.gz GXGNQIAEBYELQB-UHFFFAOYSA-N -1 0 196.202 1.342 10 10 ADCERM [O-]c1c(CNO)cc(F)c(F)c1F 214705190 573362642 /nfs/dbraw/zinc/36/26/42/573362642.db2.gz WRKNIMOXBCZGGQ-UHFFFAOYSA-N -1 0 193.124 1.288 10 10 ADCERM COC(=O)c1sc(C)c(N)c1[O-] 238369685 573367710 /nfs/dbraw/zinc/36/77/10/573367710.db2.gz FRUYZZYKWGYISD-UHFFFAOYSA-N -1 0 187.220 1.131 10 10 ADCERM CC(C)(C(=O)[O-])c1ccc(O)c(O)c1 107186375 573402376 /nfs/dbraw/zinc/40/23/76/573402376.db2.gz WJYXODNZUPMQOJ-UHFFFAOYSA-N -1 0 196.202 1.460 10 10 ADCERM COc1cc2c(c(O)c1O)C(=O)CC2 238390202 573422587 /nfs/dbraw/zinc/42/25/87/573422587.db2.gz OGFCPCRHSMGVLB-UHFFFAOYSA-N -1 0 194.186 1.235 10 10 ADCERM [N-]=[N+]=NC1=C([O-])c2ccccc2OC1 140796877 573461873 /nfs/dbraw/zinc/46/18/73/573461873.db2.gz IZHKRIBZZHYXGV-ZETCQYMHSA-N -1 0 189.174 1.941 10 10 ADCERM C[C@@H]1Cc2cc(O)c(O)cc2C(=O)O1 238405360 573462091 /nfs/dbraw/zinc/46/20/91/573462091.db2.gz JQZALCBYHVNZHT-RXMQYKEDSA-N -1 0 194.186 1.199 10 10 ADCERM [N-]=[N+]=NC1=C([O-])c2ccccc2OC1 140796680 573464927 /nfs/dbraw/zinc/46/49/27/573464927.db2.gz IZHKRIBZZHYXGV-SSDOTTSWSA-N -1 0 189.174 1.941 10 10 ADCERM Cc1cc(CCC(=O)[O-])cc(O)c1O 258064701 573571942 /nfs/dbraw/zinc/57/19/42/573571942.db2.gz LQABFIPVISDNAV-UHFFFAOYSA-N -1 0 196.202 1.423 10 10 ADCERM Cc1cc(O)c(O)cc1CCC(=O)[O-] 257833138 573583360 /nfs/dbraw/zinc/58/33/60/573583360.db2.gz KVMWHBBUCNNCJM-UHFFFAOYSA-N -1 0 196.202 1.423 10 10 ADCERM [O-]c1c(O)c(F)cc(F)c1F 142781743 573609707 /nfs/dbraw/zinc/60/97/07/573609707.db2.gz UYCQZXVUPXLFMN-UHFFFAOYSA-N -1 0 164.082 1.515 10 10 ADCERM Cc1cc(CC(=O)[O-])c(O)c(O)c1C 258070167 573612482 /nfs/dbraw/zinc/61/24/82/573612482.db2.gz MCKJQLLFNDYGLM-UHFFFAOYSA-N -1 0 196.202 1.342 10 10 ADCERM Cc1cc(=O)c2ccc([O-])c(O)c2o1 75580465 573636771 /nfs/dbraw/zinc/63/67/71/573636771.db2.gz PAXZYLWQTIOZQC-UHFFFAOYSA-N -1 0 192.170 1.513 10 10 ADCERM Cc1cc([C@@H](C)C(=O)[O-])cc(O)c1O 258093556 573692647 /nfs/dbraw/zinc/69/26/47/573692647.db2.gz OEVPDUXXBLEASZ-ZCFIWIBFSA-N -1 0 196.202 1.594 10 10 ADCERM Cc1cc([C@H](C)C(=O)[O-])cc(O)c1O 258093554 573692747 /nfs/dbraw/zinc/69/27/47/573692747.db2.gz OEVPDUXXBLEASZ-LURJTMIESA-N -1 0 196.202 1.594 10 10 ADCERM Cc1cc(O)c(O)c(Cl)c1CO 258100894 573708523 /nfs/dbraw/zinc/70/85/23/573708523.db2.gz OTHBXNUTUXGXJW-UHFFFAOYSA-N -1 0 188.610 1.552 10 10 ADCERM CC(=O)Cc1sc(C)cc1[O-] 108288805 573733322 /nfs/dbraw/zinc/73/33/22/573733322.db2.gz IEVNCYHRMPBHDB-UHFFFAOYSA-N -1 0 170.233 1.894 10 10 ADCERM CCc1cc(O)c(C(=O)[O-])s1 108289865 573733740 /nfs/dbraw/zinc/73/37/40/573733740.db2.gz STVLVJCTCUIBJW-UHFFFAOYSA-N -1 0 172.205 1.714 10 10 ADCERM CCSCc1[nH]cnc1C(=O)[O-] 257869774 573765362 /nfs/dbraw/zinc/76/53/62/573765362.db2.gz FCKAEZXQFJXIDN-UHFFFAOYSA-N -1 0 186.236 1.361 10 10 ADCERM O=C([O-])/C=C\NCc1ccccc1O 308432375 573782964 /nfs/dbraw/zinc/78/29/64/573782964.db2.gz FRUIDMQSULXDPZ-WAYWQWQTSA-N -1 0 193.202 1.080 10 10 ADCERM Cc1cc([S-])cc(O)c1O 238504387 573791135 /nfs/dbraw/zinc/79/11/35/573791135.db2.gz QOABCKKXSNBSGU-UHFFFAOYSA-N -1 0 156.206 1.695 10 10 ADCERM Cc1onc(/N=N/N(C)C)c1C(=O)[O-] 100378185 573797809 /nfs/dbraw/zinc/79/78/09/573797809.db2.gz XOOXYWYHKWKSJI-CSKARUKUSA-N -1 0 198.182 1.242 10 10 ADCERM Cc1cc(C(=O)[O-])c(O)c(O)c1C 258128675 573798264 /nfs/dbraw/zinc/79/82/64/573798264.db2.gz RGNRXPJDNHQWKY-UHFFFAOYSA-N -1 0 182.175 1.413 10 10 ADCERM [O-]c1c(O)ccc2c(O)coc12 100520944 573809211 /nfs/dbraw/zinc/80/92/11/573809211.db2.gz OGEXJTAHQKIXJL-UHFFFAOYSA-N -1 0 166.132 1.550 10 10 ADCERM CC(C)c1cc(C(=O)[O-])cc(O)c1O 224701887 573828889 /nfs/dbraw/zinc/82/88/89/573828889.db2.gz COYWAWYSTQDTPR-UHFFFAOYSA-N -1 0 196.202 1.919 10 10 ADCERM Cc1c(O)c(O)c(C)c(C(=O)[O-])c1O 238535547 573839693 /nfs/dbraw/zinc/83/96/93/573839693.db2.gz VXFVVAJGJOHUTO-UHFFFAOYSA-N -1 0 198.174 1.118 10 10 ADCERM Cc1c(O)c(O)c(C)c(C=O)c1O 238535567 573841239 /nfs/dbraw/zinc/84/12/39/573841239.db2.gz LEEJLTLWAIXWCL-UHFFFAOYSA-N -1 0 182.175 1.233 10 10 ADCERM Cc1c([S-])ccc(O)c1O 238535964 573843213 /nfs/dbraw/zinc/84/32/13/573843213.db2.gz FYNHYEQXDZGPNN-UHFFFAOYSA-N -1 0 156.206 1.695 10 10 ADCERM Cc1c2cn[n-]cc-2c(=O)c(O)c1O 238535707 573844752 /nfs/dbraw/zinc/84/47/52/573844752.db2.gz BSRVPWSOGGDDQF-UHFFFAOYSA-N -1 0 192.174 1.055 10 10 ADCERM CC(C)(O)c1ccc(O)c(O)c1F 258158032 573848013 /nfs/dbraw/zinc/84/80/13/573848013.db2.gz UUNGNEWJLFOHRJ-UHFFFAOYSA-N -1 0 186.182 1.464 10 10 ADCERM C[C@@H](OCc1ccc(N)cc1)C(=O)[O-] 43623509 573853746 /nfs/dbraw/zinc/85/37/46/573853746.db2.gz ABKINQMVTRFXMY-SSDOTTSWSA-N -1 0 195.218 1.259 10 10 ADCERM Cc1c(C(F)F)cc([O-])[nH]c1=O 238546466 573860529 /nfs/dbraw/zinc/86/05/29/573860529.db2.gz LMQHTXSWPHPZDL-UHFFFAOYSA-N -1 0 175.134 1.739 10 10 ADCERM CC(=O)c1sc(C=O)cc1[O-] 238162472 573869036 /nfs/dbraw/zinc/86/90/36/573869036.db2.gz UTDKBCROOQIPEP-UHFFFAOYSA-N -1 0 170.189 1.469 10 10 ADCERM CC(=O)c1sc(CO)cc1[O-] 238162580 573869139 /nfs/dbraw/zinc/86/91/39/573869139.db2.gz IFTXYDODRJORGS-UHFFFAOYSA-N -1 0 172.205 1.149 10 10 ADCERM CONCc1c([O-])cc(F)cc1F 258182002 573924611 /nfs/dbraw/zinc/92/46/11/573924611.db2.gz WSFRKQSOBDVFEK-UHFFFAOYSA-N -1 0 189.161 1.321 10 10 ADCERM CC[C@]([NH3+])(C(=O)[O-])c1ccccc1O 104396892 573973882 /nfs/dbraw/zinc/97/38/82/573973882.db2.gz DAJDDMVADUEKQY-SNVBAGLBSA-N -1 0 195.218 1.041 10 10 ADCERM O=C([O-])C(=S)Cc1ccsc1 82113761 573988370 /nfs/dbraw/zinc/98/83/70/573988370.db2.gz UEPSVNIUWCGCET-UHFFFAOYSA-N -1 0 186.257 1.745 10 10 ADCERM CC1(C)C(=O)C(=O)C[C@@]1(C)CC(=O)[O-] 238230216 573988996 /nfs/dbraw/zinc/98/89/96/573988996.db2.gz BEXNOYNZSUKODL-JTQLQIEISA-N -1 0 198.218 1.036 10 10 ADCERM [O-]c1c(Cl)ccc(F)c1CNO 258196643 573989717 /nfs/dbraw/zinc/98/97/17/573989717.db2.gz YATIGRBBZIFXEP-UHFFFAOYSA-N -1 0 191.589 1.664 10 10 ADCERM CC(=O)[C@@H]([NH3+])c1c(O)ccc(F)c1C 104497316 574012818 /nfs/dbraw/zinc/01/28/18/574012818.db2.gz NPLPAOUVRXYOJK-SNVBAGLBSA-N -1 0 197.209 1.429 10 10 ADCERM C[NH2+][C@H](C)c1cc(C(=O)[O-])ccc1O 104520107 574025804 /nfs/dbraw/zinc/02/58/04/574025804.db2.gz ZGLTZOXPRIYLIM-ZCFIWIBFSA-N -1 0 195.218 1.371 10 10 ADCERM CC[C@@]([NH3+])(C(=O)[O-])c1ccccc1O 211458317 574030908 /nfs/dbraw/zinc/03/09/08/574030908.db2.gz DAJDDMVADUEKQY-JTQLQIEISA-N -1 0 195.218 1.041 10 10 ADCERM C/C(=C\c1ccc(O)c(O)c1)C(=O)[O-] 44220532 166051034 /nfs/dbraw/zinc/05/10/34/166051034.db2.gz DEOQAXQDXRMPMZ-GQCTYLIASA-N -1 0 194.186 1.586 10 10 ADCERM C/C(=C\c1cccc(O)c1O)C(=O)[O-] 44220437 166052230 /nfs/dbraw/zinc/05/22/30/166052230.db2.gz KQWVLEMRISSOSD-AATRIKPKSA-N -1 0 194.186 1.586 10 10 ADCERM CN(O)N=Nc1ccccc1C(=O)[O-] 215964859 166071785 /nfs/dbraw/zinc/07/17/85/166071785.db2.gz MDBGZRMEDCVDQN-KHPPLWFESA-N -1 0 195.178 1.304 10 10 ADCERM C=C(C(=O)[O-])c1ccc(N(C)C)cc1 41669312 166111748 /nfs/dbraw/zinc/11/17/48/166111748.db2.gz UEUJIFWALIKBCL-UHFFFAOYSA-N -1 0 191.230 1.850 10 10 ADCERM CC(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1 2778 166320849 /nfs/dbraw/zinc/32/08/49/166320849.db2.gz RZTRFWLYXYIRAX-UHFFFAOYSA-N -1 0 197.146 1.209 10 10 ADCERM CC(=O)c1ccc([O-])c(O)c1Cl 2389513 166326211 /nfs/dbraw/zinc/32/62/11/166326211.db2.gz UCTUWXMZPHRXHF-UHFFFAOYSA-N -1 0 186.594 1.954 10 10 in-vitro ADCERM CC(=O)c1sc(C)cc1[O-] 39070276 166335243 /nfs/dbraw/zinc/33/52/43/166335243.db2.gz IOOPSZCABYNBDZ-UHFFFAOYSA-N -1 0 156.206 1.965 10 10 endogenous,in-man ADCERM CC(=O)c1scc(C(=O)[O-])c1O 39241146 166335315 /nfs/dbraw/zinc/33/53/15/166335315.db2.gz GFKBLNSGCJNQLT-UHFFFAOYSA-N -1 0 186.188 1.355 10 10 ADCERM CC(=O)c1scc(C)c1[O-] 34438962 166336399 /nfs/dbraw/zinc/33/63/99/166336399.db2.gz KQKIISCIZSDTHP-UHFFFAOYSA-N -1 0 156.206 1.965 10 10 ADCERM CC(C)(C)C1=NC(=C[O-])C(=O)O1 100205184 166349099 /nfs/dbraw/zinc/34/90/99/166349099.db2.gz XVHUPAVXAZHJSD-PLNGDYQASA-N -1 0 169.180 1.387 10 10 ADCERM CCOC(=O)c1scc(N)c1[O-] 39083218 167376733 /nfs/dbraw/zinc/37/67/33/167376733.db2.gz BZDNVIRBWJPMQE-UHFFFAOYSA-N -1 0 187.220 1.213 10 10 ADCERM CC[C@H](C(=O)[O-])c1ccc(O)c(O)c1 82908537 167591389 /nfs/dbraw/zinc/59/13/89/167591389.db2.gz LWCJACWLXCFPPW-ZETCQYMHSA-N -1 0 196.202 1.676 10 10 ADCERM CN(C)/N=N/c1cccnc1C(=O)[O-] 39084046 167820909 /nfs/dbraw/zinc/82/09/09/167820909.db2.gz ABJSYTQJFSOBIO-ZHACJKMWSA-N -1 0 194.194 1.340 10 10 ADCERM CN(C)N=Nc1cccnc1C(=O)[O-] 255961628 167848679 /nfs/dbraw/zinc/84/86/79/167848679.db2.gz ABJSYTQJFSOBIO-UHFFFAOYSA-N -1 0 194.194 1.340 10 10 ADCERM CONCc1cccc(Cl)c1[O-] 82887909 168201522 /nfs/dbraw/zinc/20/15/22/168201522.db2.gz YPKUIGBAUMHAES-UHFFFAOYSA-N -1 0 187.626 1.697 10 10 ADCERM COc1c([N+](=O)[O-])ccc([O-])c1O 39291306 168226388 /nfs/dbraw/zinc/22/63/88/168226388.db2.gz IZYANJNBEDEGIC-UHFFFAOYSA-N -1 0 185.135 1.015 10 10 ADCERM C[C@@H](C(=O)[O-])N(C)c1ccc(N)cc1 43640951 168327693 /nfs/dbraw/zinc/32/76/93/168327693.db2.gz SGRKGUUWPASXNB-ZETCQYMHSA-N -1 0 194.234 1.178 10 10 ADCERM C[C@@H](C(=O)[O-])c1ccc(O)c(O)c1 82874642 168329672 /nfs/dbraw/zinc/32/96/72/168329672.db2.gz UYRNFBHAWUOWGM-RXMQYKEDSA-N -1 0 182.175 1.286 10 10 ADCERM C[C@@H](CC(=O)[O-])c1ccc(O)c(O)c1 82908535 168335539 /nfs/dbraw/zinc/33/55/39/168335539.db2.gz BGVLDIADPLHZNB-LURJTMIESA-N -1 0 196.202 1.676 10 10 ADCERM C[C@@H](COc1ccc(N)cc1)C(=O)[O-] 38055366 168353195 /nfs/dbraw/zinc/35/31/95/168353195.db2.gz CKBKROJYJGOCGC-ZETCQYMHSA-N -1 0 195.218 1.368 10 10 ADCERM Cc1nc2ccc(O)c([O-])c2o1 39255750 168957829 /nfs/dbraw/zinc/95/78/29/168957829.db2.gz XGLOOOYHZPNZEK-UHFFFAOYSA-N -1 0 165.148 1.547 10 10 ADCERM Cc1scc(O)c1C(=O)[O-] 59750844 169015200 /nfs/dbraw/zinc/01/52/00/169015200.db2.gz HHMJJWLWXKIRLR-UHFFFAOYSA-N -1 0 158.178 1.460 10 10 ADCERM [NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1[O-] 44219979 169243607 /nfs/dbraw/zinc/24/36/07/169243607.db2.gz NRFRMQNEWZQVAC-ZETCQYMHSA-N -1 0 199.181 1.006 10 10 ADCERM [NH3+][C@H](CC(=O)[O-])c1ccc(F)cc1[O-] 44219975 169263365 /nfs/dbraw/zinc/26/33/65/169263365.db2.gz NRFRMQNEWZQVAC-SSDOTTSWSA-N -1 0 199.181 1.006 10 10 ADCERM [NH3+][C@H](CC(=O)[O-])c1c([O-])cccc1F 2586175 169264355 /nfs/dbraw/zinc/26/43/55/169264355.db2.gz LPSGKTWHJCJEPX-ZCFIWIBFSA-N -1 0 199.181 1.006 10 10 ADCERM Nc1cc2occc2c(O)c1O 39136519 169288381 /nfs/dbraw/zinc/28/83/81/169288381.db2.gz VWECSWMEKVRUEO-UHFFFAOYSA-N -1 0 165.148 1.426 10 10 ADCERM Nc1ccc(CSCC(=O)[O-])cc1 28014909 169291297 /nfs/dbraw/zinc/29/12/97/169291297.db2.gz FPXQHVZPANZNPA-UHFFFAOYSA-N -1 0 197.259 1.587 10 10 ADCERM Nc1ccc(NCCC(=O)[O-])cc1 59540286 169293245 /nfs/dbraw/zinc/29/32/45/169293245.db2.gz QOYPJRKPEXLZLY-UHFFFAOYSA-N -1 0 180.207 1.155 10 10 ADCERM Nc1cccc2c1N[C@H](C(=O)[O-])CC2 16678107 169297307 /nfs/dbraw/zinc/29/73/07/169297307.db2.gz WOAXPFZIKBDPKV-QMMMGPOBSA-N -1 0 192.218 1.080 10 10 ADCERM O=C1Nc2ccc(F)cc2C1=C[O-] 103951875 169390675 /nfs/dbraw/zinc/39/06/75/169390675.db2.gz JDEXGIVTMVDOIY-DAXSKMNVSA-N -1 0 179.150 1.677 10 10 ADCERM O=C1OC(c2ccccc2)=NC1=C[O-] 106866363 169390899 /nfs/dbraw/zinc/39/08/99/169390899.db2.gz AZPVACKYOJNWGE-SOFGYWHQSA-N -1 0 189.170 1.389 10 10 ADCERM O=C1Oc2ccoc2C1=C[O-] 100210132 169392930 /nfs/dbraw/zinc/39/29/30/169392930.db2.gz RDHNPRNZORQTTK-ONEGZZNKSA-N -1 0 152.105 1.098 10 10 ADCERM O=C1c2cccnc2-c2c([O-])cccc21 82783024 169394070 /nfs/dbraw/zinc/39/40/70/169394070.db2.gz RLPBFCYLLPJSIT-UHFFFAOYSA-N -1 0 197.193 1.999 10 10 ADCERM O=Cc1sc2cc[nH]c2c1[O-] 1601579 169407793 /nfs/dbraw/zinc/40/77/93/169407793.db2.gz ZBYZIDDXMCULNW-UHFFFAOYSA-N -1 0 167.189 1.748 10 10 ADCERM O=[N+]([O-])/C=C/c1ccc(O)c(O)c1O 2519301 171006000 /nfs/dbraw/zinc/00/60/00/171006000.db2.gz HPCREBVYKSFNHS-ONEGZZNKSA-N -1 0 197.146 1.051 10 10 ADCERM O=[N+]([O-])/C=C/c1cc(O)c(O)c(O)c1 2519304 171006072 /nfs/dbraw/zinc/00/60/72/171006072.db2.gz KWYJASBNCVFQRR-OWOJBTEDSA-N -1 0 197.146 1.051 10 10 ADCERM O=[N+]([O-])/C=C/c1cccc(O)c1O 2519271 171006166 /nfs/dbraw/zinc/00/61/66/171006166.db2.gz POQIERHTMUIDTG-SNAWJCMRSA-N -1 0 181.147 1.345 10 10 ADCERM Oc1ccc(Cl)c(F)c1O 13511332 171027256 /nfs/dbraw/zinc/02/72/56/171027256.db2.gz VDBJGTZFLZEBRZ-UHFFFAOYSA-N -1 0 162.547 1.890 10 10 ADCERM O=[N+]([O-])c1cc(Cl)cc(O)c1[O-] 27983364 171046873 /nfs/dbraw/zinc/04/68/73/171046873.db2.gz YUMZFEGWCGNXHR-UHFFFAOYSA-N -1 0 189.554 1.659 10 10 ADCERM [O-]c1c(O)ccc(F)c1Cl 39125765 171076352 /nfs/dbraw/zinc/07/63/52/171076352.db2.gz HLAIPWJVKZPYNV-UHFFFAOYSA-N -1 0 162.547 1.890 10 10 ADCERM [O-]c1c(Cl)ccc(F)c1O 39125753 171076385 /nfs/dbraw/zinc/07/63/85/171076385.db2.gz QDLYKRRDQRMUKX-UHFFFAOYSA-N -1 0 162.547 1.890 10 10 in-vitro ADCERM CC(=O)C(=O)c1cc(C)ccc1[O-] 39213928 171077487 /nfs/dbraw/zinc/07/74/87/171077487.db2.gz DORCMKPUTOXFDX-UHFFFAOYSA-N -1 0 178.187 1.472 10 10 ADCERM CC(=O)C(=O)c1ccc(C)cc1[O-] 72170663 171109064 /nfs/dbraw/zinc/10/90/64/171109064.db2.gz OXDKWKNIBKTRLQ-UHFFFAOYSA-N -1 0 178.187 1.472 10 10 ADCERM O=C([O-])c1sc([N+](=O)[O-])cc1O 95935355 171140400 /nfs/dbraw/zinc/14/04/00/171140400.db2.gz MGZRJPXKDUCXPI-UHFFFAOYSA-N -1 0 189.148 1.060 10 10 ADCERM O=C([O-])C=N[N-]c1[nH]cc[nH+]1 100202522 171144149 /nfs/dbraw/zinc/14/41/49/171144149.db2.gz BHPLECRIUUFNLP-CMDGGOBGSA-N -1 0 154.129 1.408 10 10 ADCERM O=C([O-])C=NNc1cc[nH]n1 100202518 171144350 /nfs/dbraw/zinc/14/43/50/171144350.db2.gz HPKLESQQUMSVOA-VQHVLOKHSA-N -1 0 154.129 1.408 10 10 ADCERM CC(=O)C(=O)CCCCCC(=O)[O-] 5854976 171165157 /nfs/dbraw/zinc/16/51/57/171165157.db2.gz LUCODFUPVSYZRC-UHFFFAOYSA-N -1 0 186.207 1.180 10 10 in-vitro ADCERM CC(=O)C(=O)c1ccccc1[O-] 39410337 171078573 /nfs/dbraw/zinc/07/85/73/171078573.db2.gz WGDIJJPZLBCVJY-UHFFFAOYSA-N -1 0 164.160 1.164 10 10 ADCERM O=C([O-])c1sc2ncccc2c1O 84228188 171223247 /nfs/dbraw/zinc/22/32/47/171223247.db2.gz YVYQYTWFDUOYPC-UHFFFAOYSA-N -1 0 195.199 1.700 10 10 ADCERM Cc1coc2c(O)c([O-])ccc2c1=O 238496881 344809724 /nfs/dbraw/zinc/80/97/24/344809724.db2.gz KTXFRDBZRKHEPP-UHFFFAOYSA-N -1 0 192.170 1.513 10 10 ADCERM O=Cc1cc([O-])c([N+](=O)[O-])s1 404382986 346641796 /nfs/dbraw/zinc/64/17/96/346641796.db2.gz LSVQJRSQASTHCG-UHFFFAOYSA-N -1 0 173.149 1.174 10 10 ADCERM O=C([O-])N1CC(=S)CSC1=O 7078794 343017327 /nfs/dbraw/zinc/01/73/27/343017327.db2.gz PXCZUMLWTQIWEQ-UHFFFAOYSA-N -1 0 191.233 1.203 10 10 ADCERM O=C([O-])c1cc(O)c(O)cc1Cl 13543055 343036079 /nfs/dbraw/zinc/03/60/79/343036079.db2.gz DFHXVNSKHYFZTB-UHFFFAOYSA-N -1 0 188.566 1.449 10 10 ADCERM Nc1cccc2c1N[C@@H](C(=O)[O-])CC2 16678108 343043948 /nfs/dbraw/zinc/04/39/48/343043948.db2.gz WOAXPFZIKBDPKV-MRVPVSSYSA-N -1 0 192.218 1.080 10 10 ADCERM O=C([O-])C(=O)Cc1ccc(O)c(O)c1 34622431 343123829 /nfs/dbraw/zinc/12/38/29/343123829.db2.gz LEVWXDHUVBDUSV-YWEYNIOJSA-N -1 0 196.158 1.081 10 10 ADCERM Cc1ccc([N+](=O)[O-])c([O-])c1O 39133636 343203201 /nfs/dbraw/zinc/20/32/01/343203201.db2.gz DPKDSDOOIONLAG-UHFFFAOYSA-N -1 0 169.136 1.314 10 10 ADCERM C[C@H](Nc1ccc(N)cc1)C(=O)[O-] 59540250 343345322 /nfs/dbraw/zinc/34/53/22/343345322.db2.gz CZKBOQAAEZZWNN-LURJTMIESA-N -1 0 180.207 1.154 10 10 ADCERM C[C@@H](Nc1ccc(N)cc1)C(=O)[O-] 59540251 343345508 /nfs/dbraw/zinc/34/55/08/343345508.db2.gz CZKBOQAAEZZWNN-ZCFIWIBFSA-N -1 0 180.207 1.154 10 10 ADCERM Cc1cc(O)c(C(=O)[O-])s1 59750838 343347428 /nfs/dbraw/zinc/34/74/28/343347428.db2.gz CXVQBFWADCAINZ-UHFFFAOYSA-N -1 0 158.178 1.460 10 10 ADCERM Cc1cc(=O)oc2cc([S-])ccc12 95936346 343691801 /nfs/dbraw/zinc/69/18/01/343691801.db2.gz FOLAIHCSVMZLND-UHFFFAOYSA-N -1 0 192.239 1.887 10 10 ADCERM O=Cc1cc(Cl)cc(O)c1O 113870206 343760267 /nfs/dbraw/zinc/76/02/67/343760267.db2.gz NIQHATXAPFWWKO-UHFFFAOYSA-N -1 0 172.567 1.564 10 10 ADCERM Cc1ccc(C=O)c(O)c1O 113861373 343760487 /nfs/dbraw/zinc/76/04/87/343760487.db2.gz CPQXTFRKIFBWDZ-UHFFFAOYSA-N -1 0 152.149 1.219 10 10 ADCERM C[C@H](NO)c1ccc(F)cc1O 132122278 343894069 /nfs/dbraw/zinc/89/40/69/343894069.db2.gz VUSROMQUIIEYHU-YFKPBYRVSA-N -1 0 171.171 1.571 10 10 ADCERM C[C@@H](NO)c1cc(F)ccc1O 132116189 343894173 /nfs/dbraw/zinc/89/41/73/343894173.db2.gz YDGFKQSJONQRHM-RXMQYKEDSA-N -1 0 171.171 1.571 10 10 ADCERM C[C@H](NO)c1cc(F)ccc1O 132116006 343894222 /nfs/dbraw/zinc/89/42/22/343894222.db2.gz YDGFKQSJONQRHM-YFKPBYRVSA-N -1 0 171.171 1.571 10 10 ADCERM C[C@@H](NO)c1ccc(O)cc1O 132113676 343894231 /nfs/dbraw/zinc/89/42/31/343894231.db2.gz CVGCZCUSPFXUKL-RXMQYKEDSA-N -1 0 169.180 1.138 10 10 ADCERM C[C@H](NO)c1ccc(O)cc1O 132113474 343894253 /nfs/dbraw/zinc/89/42/53/343894253.db2.gz CVGCZCUSPFXUKL-YFKPBYRVSA-N -1 0 169.180 1.138 10 10 ADCERM C[C@@H](NO)c1ccc(F)cc1O 132122442 343894370 /nfs/dbraw/zinc/89/43/70/343894370.db2.gz VUSROMQUIIEYHU-RXMQYKEDSA-N -1 0 171.171 1.571 10 10 ADCERM COc1ccc(N(C)C)c(C(=O)[O-])c1 145289046 344032417 /nfs/dbraw/zinc/03/24/17/344032417.db2.gz AKMIZYFEOOPFDD-UHFFFAOYSA-N -1 0 195.218 1.459 10 10 ADCERM CN(C)NCc1cc(F)ccc1O 234239033 344715540 /nfs/dbraw/zinc/71/55/40/344715540.db2.gz VGGHLSBWRMIKHP-UHFFFAOYSA-N -1 0 184.214 1.098 10 10 ADCERM O=c1cc(OC(F)(F)F)cc([O-])[nH]1 238707562 344820604 /nfs/dbraw/zinc/82/06/04/344820604.db2.gz AHNHHBSCPORJKK-UHFFFAOYSA-N -1 0 195.096 1.391 10 10 ADCERM CC[C@H](NO)c1cc(F)ccc1O 306360758 345231232 /nfs/dbraw/zinc/23/12/32/345231232.db2.gz NGHGQIJVCCUHAH-QMMMGPOBSA-N -1 0 185.198 1.961 10 10 ADCERM [NH3+][C@H](CF)c1ccc(F)c(F)c1[O-] 306605337 345480579 /nfs/dbraw/zinc/48/05/79/345480579.db2.gz FWWWUSZFCNCAGW-ZCFIWIBFSA-N -1 0 191.152 1.640 10 10 ADCERM [NH3+][C@@H](CF)c1ccc(F)c(F)c1[O-] 306605336 345480698 /nfs/dbraw/zinc/48/06/98/345480698.db2.gz FWWWUSZFCNCAGW-LURJTMIESA-N -1 0 191.152 1.640 10 10 ADCERM [NH3+][C@@H](CF)c1c([O-])cc(F)cc1F 306901396 345691229 /nfs/dbraw/zinc/69/12/29/345691229.db2.gz ODYKQBGBIMZWNY-LURJTMIESA-N -1 0 191.152 1.640 10 10 ADCERM Cc1cc(=O)n(CC[N-][N+]#N)[n-]1 409440769 346705188 /nfs/dbraw/zinc/70/51/88/346705188.db2.gz UUNJABGGBDDOQK-UHFFFAOYSA-N -1 0 167.172 1.207 10 10 ADCERM N#[N+][N-]CCn1[n-]c(C2CC2)cc1=O 409441463 346707099 /nfs/dbraw/zinc/70/70/99/346707099.db2.gz YDRZMXAUOPMPFO-UHFFFAOYSA-N -1 0 193.210 1.776 10 10 ADCERM O=C([O-])C(=S)Cc1ccc(O)cc1 390575 351277790 /nfs/dbraw/zinc/27/77/90/351277790.db2.gz DRRZMRUXWHWBJA-UHFFFAOYSA-N -1 0 196.227 1.389 10 10 ADCERM Oc1ccc([S-])cc1O 26479313 351419069 /nfs/dbraw/zinc/41/90/69/351419069.db2.gz HTNBBGMFIFDMFW-UHFFFAOYSA-N -1 0 142.179 1.387 10 10 ADCERM O=Cc1cc(F)c([O-])c(O)c1F 32212111 351427639 /nfs/dbraw/zinc/42/76/39/351427639.db2.gz GXBUPZWZOZKXGO-UHFFFAOYSA-N -1 0 174.102 1.189 10 10 ADCERM O=Cc1cc(O)c([O-])c(F)c1F 39127996 351494771 /nfs/dbraw/zinc/49/47/71/351494771.db2.gz BPRFVTSMTWMAEZ-UHFFFAOYSA-N -1 0 174.102 1.189 10 10 ADCERM C[C@H](NO)c1cc([N+](=O)[O-])ccc1[O-] 306362724 351923198 /nfs/dbraw/zinc/92/31/98/351923198.db2.gz URFPCKBMKIZVLF-YFKPBYRVSA-N -1 0 198.178 1.340 10 10 ADCERM C[C@@H](NO)c1cc([N+](=O)[O-])ccc1[O-] 306362723 351923330 /nfs/dbraw/zinc/92/33/30/351923330.db2.gz URFPCKBMKIZVLF-RXMQYKEDSA-N -1 0 198.178 1.340 10 10 ADCERM Cc1c(O)c(O)cc2c1C(=O)[C@@H](C)C2 238482228 375428475 /nfs/dbraw/zinc/42/84/75/375428475.db2.gz WHYPMXHAWXGYPO-YFKPBYRVSA-N -1 0 192.214 1.781 10 10 ADCERM Nc1ccccc1[C@@H](C=S)C(=O)[O-] 142002907 573111046 /nfs/dbraw/zinc/11/10/46/573111046.db2.gz NSJCQMQIAHPXBL-SSDOTTSWSA-N -1 0 195.243 1.437 10 10 ADCERM COC(=O)c1sc2c[nH]nc2c1[O-] 238323839 573239475 /nfs/dbraw/zinc/23/94/75/573239475.db2.gz LKKDEGFHYNMDKH-UHFFFAOYSA-N -1 0 198.203 1.117 10 10 ADCERM C[C@@H](Cc1cccc(O)c1O)C(=O)[O-] 206136859 573239886 /nfs/dbraw/zinc/23/98/86/573239886.db2.gz RVXWMWCKSGWDDJ-LURJTMIESA-N -1 0 196.202 1.361 10 10 ADCERM O=C([O-])[C@@H](F)Sc1nccs1 86242450 573326172 /nfs/dbraw/zinc/32/61/72/573326172.db2.gz ZZWVELSGLPYYNN-VKHMYHEASA-N -1 0 193.224 1.615 10 10 ADCERM O=Cc1cc2c([O-])csc2[nH]1 74336748 573326840 /nfs/dbraw/zinc/32/68/40/573326840.db2.gz DOWWCURBDYBNTL-UHFFFAOYSA-N -1 0 167.189 1.748 10 10 ADCERM O=C([O-])[C@H](F)Sc1nccs1 86242451 573328654 /nfs/dbraw/zinc/32/86/54/573328654.db2.gz ZZWVELSGLPYYNN-GSVOUGTGSA-N -1 0 193.224 1.615 10 10 ADCERM Cc1cc([O-])c(O)c(Cl)c1C=O 257810929 573419752 /nfs/dbraw/zinc/41/97/52/573419752.db2.gz ASFHLRXLZFUGGN-UHFFFAOYSA-N -1 0 186.594 1.872 10 10 ADCERM COc1cc2cn[n-]cc-2c(=O)c1O 238405831 573470430 /nfs/dbraw/zinc/47/04/30/573470430.db2.gz VUNGUHMVDYSXPL-UHFFFAOYSA-N -1 0 192.174 1.050 10 10 ADCERM CONCc1c(F)ccc(C)c1O 258045141 573475769 /nfs/dbraw/zinc/47/57/69/573475769.db2.gz KBOWEAMBAFEMNX-UHFFFAOYSA-N -1 0 185.198 1.491 10 10 ADCERM Cc1cc(O)c(O)cc1[C@H](C)C(=O)[O-] 257818111 573479192 /nfs/dbraw/zinc/47/91/92/573479192.db2.gz CPJNUUYCZIACQA-LURJTMIESA-N -1 0 196.202 1.594 10 10 ADCERM CSc1cc([O-])c(C=O)s1 238408131 573493954 /nfs/dbraw/zinc/49/39/54/573493954.db2.gz JAMVIWJSSTVSJH-UHFFFAOYSA-N -1 0 174.246 1.988 10 10 ADCERM [O-]c1c(F)ccc(F)c1CNO 258062460 573565345 /nfs/dbraw/zinc/56/53/45/573565345.db2.gz SSNQZKMPNISOKV-UHFFFAOYSA-N -1 0 175.134 1.149 10 10 ADCERM Cc1coc2cc([O-])c(O)cc2c1=O 238496921 573748114 /nfs/dbraw/zinc/74/81/14/573748114.db2.gz UKNASJBIRJZGPQ-UHFFFAOYSA-N -1 0 192.170 1.513 10 10 ADCERM Nc1sccc1C(=O)[S-] 257867334 573757567 /nfs/dbraw/zinc/75/75/67/573757567.db2.gz DLKBHOIXZVIIMN-UHFFFAOYSA-N -1 0 159.235 1.400 10 10 ADCERM CONCc1c(O)ccc(C)c1F 258140900 573813788 /nfs/dbraw/zinc/81/37/88/573813788.db2.gz SLNFHBKPFGVWBR-UHFFFAOYSA-N -1 0 185.198 1.491 10 10 ADCERM CC1(C)CC(=O)C(=O)C[C@@]1(C)C(=O)[O-] 238176000 573878297 /nfs/dbraw/zinc/87/82/97/573878297.db2.gz ZKNMRNBGZIJDEE-JTQLQIEISA-N -1 0 198.218 1.036 10 10 ADCERM Cc1cccc2c1NC(=O)C2=C[O-] 103951831 573941225 /nfs/dbraw/zinc/94/12/25/573941225.db2.gz ROXQDJWBDVDQKT-YVMONPNESA-N -1 0 175.187 1.846 10 10 ADCERM Cc1ccc2c(c1)C(=C[O-])C(=O)N2 103951836 573941772 /nfs/dbraw/zinc/94/17/72/573941772.db2.gz HLAUPONJDTVWSI-YVMONPNESA-N -1 0 175.187 1.846 10 10 ADCERM O=CC(C(=O)[O-])c1ccccc1 104403376 573976427 /nfs/dbraw/zinc/97/64/27/573976427.db2.gz NVMKRLZSODWEKS-SOFGYWHQSA-N -1 0 164.160 1.670 10 10 ADCERM COc1ccc(C(C=O)C(=O)[O-])cc1 104402857 573976753 /nfs/dbraw/zinc/97/67/53/573976753.db2.gz FBHBFQXQOJCYRX-TWGQIWQCSA-N -1 0 194.186 1.679 10 10 ADCERM C[C@@H]([NH3+])c1ccc(CC(=O)[O-])cc1O 104507340 574020519 /nfs/dbraw/zinc/02/05/19/574020519.db2.gz OPRIPKIJBYLDTP-ZCFIWIBFSA-N -1 0 195.218 1.039 10 10 ADCERM