smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCc2cc(CNN)ccc21 50287714 536396813 /nfs/dbraw/zinc/39/68/13/536396813.db2.gz ZRCDPZRAOOLZNU-UHFFFAOYSA-N 0 0 191.278 1.032 10 10 ADCERN O=C1CCCC(C(=O)C2CCC2)=C1O 725258395 537924598 /nfs/dbraw/zinc/92/45/98/537924598.db2.gz MRQOTTXUXUDOEG-QMMMGPOBSA-N 0 0 194.230 1.294 10 10 ADCERN O=C1CCCC(C(=O)C2CCC2)=C1O 725258394 537925940 /nfs/dbraw/zinc/92/59/40/537925940.db2.gz MRQOTTXUXUDOEG-MRVPVSSYSA-N 0 0 194.230 1.294 10 10 ADCERN Nc1ccc(Nc2cn[nH]c2)cc1 259645465 757044931 /nfs/dbraw/zinc/04/49/31/757044931.db2.gz GVVMAIGKUOARKY-UHFFFAOYSA-N 0 0 174.207 1.736 10 10 ADCERN Oc1ccc2c(O)cccc2c1O 139986170 571994346 /nfs/dbraw/zinc/99/43/46/571994346.db2.gz QKCAWPZWWHAZBB-UHFFFAOYSA-N 0 0 176.171 1.957 10 10 ADCERN CNC1(C)C(=O)c2ccccc2C1=O 33317457 571998370 /nfs/dbraw/zinc/99/83/70/571998370.db2.gz WHWYKEUKNIVUMW-UHFFFAOYSA-N 0 0 189.214 1.044 10 10 ADCERN COc1cc(O)c(O)c(OC)c1 34517584 572088277 /nfs/dbraw/zinc/08/82/77/572088277.db2.gz RPEXDXAQJRQLJO-UHFFFAOYSA-N 0 0 170.164 1.115 10 10 ADCERN CCC(=O)Nc1cc(O)c(O)c(O)c1 34568508 572094980 /nfs/dbraw/zinc/09/49/80/572094980.db2.gz ZUOFJIKSBBSAKU-UHFFFAOYSA-N 0 0 197.190 1.152 10 10 ADCERN [N-]=[N+]=NC=C1CCOC1=O 17175261 572100567 /nfs/dbraw/zinc/10/05/67/572100567.db2.gz PAGVENXFJOWFEL-ONEGZZNKSA-N 0 0 139.114 1.128 10 10 ADCERN Cc1c(O)c(O)cc2c1OCO2 36437982 572209978 /nfs/dbraw/zinc/20/99/78/572209978.db2.gz UTBDWTGVYDEPOK-UHFFFAOYSA-N 0 0 168.148 1.135 10 10 ADCERN S=Cc1ccncc1 72230829 572915868 /nfs/dbraw/zinc/91/58/68/572915868.db2.gz SJYLPYGCNUTIEH-UHFFFAOYSA-N 0 0 123.180 1.429 10 10 ADCERN CCOC(=O)C(=CO)c1ccccn1 238291450 572528710 /nfs/dbraw/zinc/52/87/10/572528710.db2.gz BJTCGONZEUGSIW-BQYQJAHWSA-N 0 0 193.202 1.544 10 10 ADCERN C[C@H]1Cc2cc(O)c(O)cc2N1 117404615 572679007 /nfs/dbraw/zinc/67/90/07/572679007.db2.gz LBXOUAMJMPYLPK-YFKPBYRVSA-N 0 0 165.192 1.454 10 10 ADCERN C[C@H](CCO)Cc1ccc(N)cc1 238434469 572706621 /nfs/dbraw/zinc/70/66/21/572706621.db2.gz FZZKDUUMUWSPGK-SECBINFHSA-N 0 0 179.263 1.830 10 10 ADCERN C[C@@H](CCN=[N+]=[N-])[C@@H]1COC(=O)N1 238437800 572718415 /nfs/dbraw/zinc/71/84/15/572718415.db2.gz PRIZUWVNLWFWDN-WDSKDSINSA-N 0 0 184.199 1.431 10 10 ADCERN Cc1ccc(C[NH3+])c([O-])c1Cl 75067675 572798098 /nfs/dbraw/zinc/79/80/98/572798098.db2.gz LVJJXPRTDJWVJJ-UHFFFAOYSA-N 0 0 171.627 1.813 10 10 ADCERN CCC[C@@H](N=[N+]=[N-])[C@@H]1COC(=O)N1 238244010 573002750 /nfs/dbraw/zinc/00/27/50/573002750.db2.gz KXEFIWXEVFOJOS-RITPCOANSA-N 0 0 184.199 1.574 10 10 ADCERN CN1C(=O)CCc2c1ccc(O)c2O 257922884 573011273 /nfs/dbraw/zinc/01/12/73/573011273.db2.gz NXPHJNALNGYSIT-UHFFFAOYSA-N 0 0 193.202 1.007 10 10 ADCERN CCOC(=O)c1cc(C)cc(O)c1O 238254550 573023429 /nfs/dbraw/zinc/02/34/29/573023429.db2.gz NIIMMVKVRWYNLK-UHFFFAOYSA-N 0 0 196.202 1.583 10 10 ADCERN O=C1C[C@@H]2CCCC[C@H]2C1=O 141744996 573026102 /nfs/dbraw/zinc/02/61/02/573026102.db2.gz VYSBGFRPFIPZJT-NKWVEPMBSA-N 0 0 152.193 1.335 10 10 ADCERN CCCNC=CC(C)=S 104602984 573061623 /nfs/dbraw/zinc/06/16/23/573061623.db2.gz YKQFVRCFGBTRPU-GQCTYLIASA-N 0 0 143.255 1.890 10 10 ADCERN Cc1nc(NN=O)c[nH]1 104620085 573084058 /nfs/dbraw/zinc/08/40/58/573084058.db2.gz YMLVSUVZXZBMLG-UHFFFAOYSA-N 0 0 126.119 1.191 10 10 ADCERN C[C@@H]1CC=NC(=S)S1 104630315 573093955 /nfs/dbraw/zinc/09/39/55/573093955.db2.gz FGLNTFSSXCTDRS-SCSAIBSYSA-N 0 0 145.252 1.510 10 10 ADCERN F/N=N/F 256114010 573094084 /nfs/dbraw/zinc/09/40/84/573094084.db2.gz DUQAODNTUBJRGF-ONEGZZNKSA-N 0 0 66.010 1.208 10 10 ADCERN Nc1ccc(C[C@@H]2CCOC2)cc1 257943296 573094113 /nfs/dbraw/zinc/09/41/13/573094113.db2.gz VGQSXBJTBUASSC-JTQLQIEISA-N 0 0 177.247 1.848 10 10 ADCERN CCCc1cc(O)c(O)cc1N 238277812 573100525 /nfs/dbraw/zinc/10/05/25/573100525.db2.gz BWKNDJSJNZCITD-UHFFFAOYSA-N 0 0 167.208 1.633 10 10 ADCERN O=C1CCC2(CCCCC2)C1=O 114744545 573113718 /nfs/dbraw/zinc/11/37/18/573113718.db2.gz ZOZCDZIKWZYKDX-UHFFFAOYSA-N 0 0 166.220 1.869 10 10 ADCERN CCOC(=O)C(C=O)C(C)C 238287754 573117862 /nfs/dbraw/zinc/11/78/62/573117862.db2.gz ZFNSUUHEXZZZFK-FNORWQNLSA-N 0 0 158.197 1.647 10 10 ADCERN CONCc1cc(C)cc(F)c1O 257951684 573134878 /nfs/dbraw/zinc/13/48/78/573134878.db2.gz AWIWNFYQFAEFDO-UHFFFAOYSA-N 0 0 185.198 1.491 10 10 ADCERN CC(C)[C@H]1C(=O)C(=O)C[C@H]1C 223915307 573157175 /nfs/dbraw/zinc/15/71/75/573157175.db2.gz OJFDCPUUMYVIDV-HTRCEHHLSA-N 0 0 154.209 1.437 10 10 ADCERN C[C@]12CCC[C@](C)(C1)C(=O)C2=O 142244209 573189216 /nfs/dbraw/zinc/18/92/16/573189216.db2.gz KNXKMUBJLQLYQE-AOOOYVTPSA-N 0 0 166.220 1.725 10 10 ADCERN CONCc1cc(F)cc(C)c1O 257962587 573189409 /nfs/dbraw/zinc/18/94/09/573189409.db2.gz BXZIKMBBYSUDGS-UHFFFAOYSA-N 0 0 185.198 1.491 10 10 ADCERN [O-]c1c(Cl)ccc2c1C[NH2+]C2 257965987 573199318 /nfs/dbraw/zinc/19/93/18/573199318.db2.gz HMJKGDBVTIARMC-UHFFFAOYSA-N 0 0 169.611 1.649 10 10 ADCERN Cc1cc([C@@H](C)O)cc(O)c1O 257964497 573208353 /nfs/dbraw/zinc/20/83/53/573208353.db2.gz HHEQRTDXRGAGDA-ZCFIWIBFSA-N 0 0 168.192 1.460 10 10 ADCERN CC(C)c1ccc(O)c(CNO)c1 257964556 573208363 /nfs/dbraw/zinc/20/83/63/573208363.db2.gz HHUZPGVRLWKOBJ-UHFFFAOYSA-N 0 0 181.235 1.994 10 10 ADCERN CN(C)C(=O)N(C)c1ccc(N)cc1 85955919 573214547 /nfs/dbraw/zinc/21/45/47/573214547.db2.gz MENDIUDWOPQHMP-UHFFFAOYSA-N 0 0 193.250 1.387 10 10 ADCERN CN(/N=N/C(N)=S)c1ccccc1 238308879 573218120 /nfs/dbraw/zinc/21/81/20/573218120.db2.gz PLYAUYVTGBBIAU-ZHACJKMWSA-N 0 0 194.263 1.734 10 10 ADCERN CC(C)(O)c1c(F)ccc(O)c1O 257975051 573220677 /nfs/dbraw/zinc/22/06/77/573220677.db2.gz DGFDFKUVKSFYBN-UHFFFAOYSA-N 0 0 186.182 1.464 10 10 ADCERN COc1c(C)c(C)cc(CNO)c1O 257974820 573224324 /nfs/dbraw/zinc/22/43/24/573224324.db2.gz DCYVEPUEXDDPRX-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN CCN(OC)c1ccc(N)cc1 115959566 573235858 /nfs/dbraw/zinc/23/58/58/573235858.db2.gz ZVTLIKPWKKOIOB-UHFFFAOYSA-N 0 0 166.224 1.657 10 10 ADCERN C[C@@H](O)c1cccc(O)c1O 116129628 573242106 /nfs/dbraw/zinc/24/21/06/573242106.db2.gz NDDFBEOUDFSIHZ-RXMQYKEDSA-N 0 0 154.165 1.151 10 10 ADCERN OC[C@@H]1C=CCc2c1ccc(O)c2O 222952631 573242832 /nfs/dbraw/zinc/24/28/32/573242832.db2.gz NLXOQGDDPFZPAV-ZETCQYMHSA-N 0 0 192.214 1.286 10 10 ADCERN CNC=C1C(=S)N(C(C)C)N=C1C 238315786 573242928 /nfs/dbraw/zinc/24/29/28/573242928.db2.gz FQOYWCOAUCDCSJ-YVMONPNESA-N 0 0 197.307 1.517 10 10 ADCERN OC[C@@H]1C=CCc2ccc(O)c(O)c21 222951502 573243421 /nfs/dbraw/zinc/24/34/21/573243421.db2.gz PHJXKOPPFHQAGS-QMMMGPOBSA-N 0 0 192.214 1.286 10 10 ADCERN OC[C@H]1C=CCc2c1ccc(O)c2O 222952686 573243486 /nfs/dbraw/zinc/24/34/86/573243486.db2.gz NLXOQGDDPFZPAV-SSDOTTSWSA-N 0 0 192.214 1.286 10 10 ADCERN CSC(=O)c1ccc(O)c(O)c1 222949239 573243714 /nfs/dbraw/zinc/24/37/14/573243714.db2.gz FRDNZYZGBNYWAR-UHFFFAOYSA-N 0 0 184.216 1.601 10 10 ADCERN COc1ccc([N+](=O)[N-]C#N)cc1 105359420 573261259 /nfs/dbraw/zinc/26/12/59/573261259.db2.gz ASWQDDWBAMWIJB-KHPPLWFESA-N 0 0 177.163 1.770 10 10 ADCERN C=C=C(COC)N=[N+]=[N-] 238326039 573261422 /nfs/dbraw/zinc/26/14/22/573261422.db2.gz HESDHFVSLDTANW-UHFFFAOYSA-N 0 0 125.131 1.612 10 10 ADCERN C[NH2+][C@H](C)c1c([O-])cc(F)cc1F 238328928 573270400 /nfs/dbraw/zinc/27/04/00/573270400.db2.gz UWLBCYCXBKJPLJ-RXMQYKEDSA-N 0 0 187.189 1.951 10 10 ADCERN CN1C(=S)NC(C)(C)C[C@@H]1N=[N+]=[N-] 238330252 573276023 /nfs/dbraw/zinc/27/60/23/573276023.db2.gz NUHLKIMUSFXXCD-RXMQYKEDSA-N 0 0 199.283 1.611 10 10 ADCERN CNc1ccc(/N=N/C(N)=O)cc1 238330666 573276170 /nfs/dbraw/zinc/27/61/70/573276170.db2.gz YJOQBOPJHXXJHN-VAWYXSNFSA-N 0 0 178.195 1.891 10 10 ADCERN CN1C(=O)N(C)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-] 238330270 573279121 /nfs/dbraw/zinc/27/91/21/573279121.db2.gz ZMXXEIWINSKMFO-ZXZARUISSA-N 0 0 196.174 1.256 10 10 ADCERN CN(C)c1cc2c(cc1C=O)OCO2 238325522 573294040 /nfs/dbraw/zinc/29/40/40/573294040.db2.gz QUKZDBOCBVRXQS-UHFFFAOYSA-N 0 0 193.202 1.294 10 10 ADCERN CNc1nc2cc(O)c(O)cc2s1 238325026 573294116 /nfs/dbraw/zinc/29/41/16/573294116.db2.gz ULBPMVNDQYNVPK-UHFFFAOYSA-N 0 0 196.231 1.749 10 10 ADCERN Cc1ccc(F)c(O)c1CNO 257997133 573296548 /nfs/dbraw/zinc/29/65/48/573296548.db2.gz LMARUILHVNTXOI-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN CCc1cc(O)c(O)cc1NC 238335715 573297713 /nfs/dbraw/zinc/29/77/13/573297713.db2.gz KJMORTFMYLPISZ-UHFFFAOYSA-N 0 0 167.208 1.702 10 10 ADCERN COCN(C)c1ccc(OC)c(F)c1 259074305 573298020 /nfs/dbraw/zinc/29/80/20/573298020.db2.gz MBMBUDXYCLUFME-UHFFFAOYSA-N 0 0 199.225 1.874 10 10 ADCERN COc1ccc(CNO)c(O)c1C 257999032 573298103 /nfs/dbraw/zinc/29/81/03/573298103.db2.gz GHWICUYDDFJEBG-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN CN(C)c1ccc(/N=N/C(N)=O)cc1 223982720 573308182 /nfs/dbraw/zinc/30/81/82/573308182.db2.gz GNWYUPQAANEWFB-VAWYXSNFSA-N 0 0 192.222 1.915 10 10 ADCERN CO[C@@H]1OCC[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-] 238341844 573323598 /nfs/dbraw/zinc/32/35/98/573323598.db2.gz IFVHXOIRWVHTTR-HCWXCVPCSA-N 0 0 198.186 1.737 10 10 ADCERN COC(=N)Cc1ccc(O)c(O)c1 238341819 573323614 /nfs/dbraw/zinc/32/36/14/573323614.db2.gz NMJSSUYKZOUNEI-UHFFFAOYSA-N 0 0 181.191 1.264 10 10 ADCERN N=Nc1cnccn1 117213736 573328153 /nfs/dbraw/zinc/32/81/53/573328153.db2.gz CBPXOCHNGFFZRE-UHFFFAOYSA-N 0 0 108.104 1.139 10 10 ADCERN C=CCC=C(C=O)C(=O)OC 238355683 573338715 /nfs/dbraw/zinc/33/87/15/573338715.db2.gz HSQRUBMHGPJQKB-YTXTXJHMSA-N 0 0 154.165 1.344 10 10 ADCERN C[NH2+][C@H](CO)c1c(C)ccc(F)c1[O-] 238356568 573345040 /nfs/dbraw/zinc/34/50/40/573345040.db2.gz APAPJEIWRMBLCZ-MRVPVSSYSA-N 0 0 199.225 1.093 10 10 ADCERN COC[C@H]([NH3+])c1cccc([S-])c1O 238365354 573350515 /nfs/dbraw/zinc/35/05/15/573350515.db2.gz BIPXTHLKKVZXCT-ZETCQYMHSA-N 0 0 199.275 1.327 10 10 ADCERN CSc1cccc(O)c1CNO 258008993 573352289 /nfs/dbraw/zinc/35/22/89/573352289.db2.gz HHGNLXNNDSFLBC-UHFFFAOYSA-N 0 0 185.248 1.593 10 10 ADCERN CONCc1cc(C)c(C)c(O)c1O 258006158 573352261 /nfs/dbraw/zinc/35/22/61/573352261.db2.gz GXGPPOFNFPQCJN-UHFFFAOYSA-N 0 0 197.234 1.366 10 10 ADCERN CCc1cc(F)c(O)c(CNO)c1 258006154 573353419 /nfs/dbraw/zinc/35/34/19/573353419.db2.gz GXELNLQGWDSLAC-UHFFFAOYSA-N 0 0 185.198 1.573 10 10 ADCERN COc1ccc(N(C)CO)cc1 238361412 573365494 /nfs/dbraw/zinc/36/54/94/573365494.db2.gz UEZZAXBOCZHGNI-UHFFFAOYSA-N 0 0 167.208 1.081 10 10 ADCERN COC(=O)C1=C(N=[N+]=[N-])C(F)(F)C1 238378176 573393693 /nfs/dbraw/zinc/39/36/93/573393693.db2.gz KSFLCSBUHUSUAA-UHFFFAOYSA-N 0 0 189.121 1.763 10 10 ADCERN C[C@@H](O)CCOCc1ccc(N)cc1 133426266 573395360 /nfs/dbraw/zinc/39/53/60/573395360.db2.gz VQABKPIWWJJMOY-SECBINFHSA-N 0 0 195.262 1.556 10 10 ADCERN Cc1c(C)c(O)c(O)c(O)c1C 118331391 573395702 /nfs/dbraw/zinc/39/57/02/573395702.db2.gz RBLPVXMAVRBHLI-UHFFFAOYSA-N 0 0 168.192 1.729 10 10 ADCERN C[C@@H](O)CCOc1ccc(N)cc1 133422036 573395859 /nfs/dbraw/zinc/39/58/59/573395859.db2.gz JNWDBERFTHYKMK-MRVPVSSYSA-N 0 0 181.235 1.419 10 10 ADCERN C[C@@H]1C(=O)C(=O)CCC1(C)C 238388397 573404157 /nfs/dbraw/zinc/40/41/57/573404157.db2.gz UCTNXLGCANQHFI-ZCFIWIBFSA-N 0 0 154.209 1.581 10 10 ADCERN C[C@H]([NH3+])c1cc(F)c(F)c(F)c1[O-] 211734905 573404271 /nfs/dbraw/zinc/40/42/71/573404271.db2.gz ZCJRGOOLOZHXJG-VKHMYHEASA-N 0 0 191.152 1.829 10 10 ADCERN COCc1cccc(CNOC)c1O 258021511 573437043 /nfs/dbraw/zinc/43/70/43/573437043.db2.gz IDMAQRXUFBNODZ-UHFFFAOYSA-N 0 0 197.234 1.190 10 10 ADCERN ONCc1c(Cl)ccc(O)c1O 258021571 573437324 /nfs/dbraw/zinc/43/73/24/573437324.db2.gz IEZSHWMMCROQHI-UHFFFAOYSA-N 0 0 189.598 1.230 10 10 ADCERN C[C@H](CO)CNc1ccc(N)cc1 83219004 573443419 /nfs/dbraw/zinc/44/34/19/573443419.db2.gz NVNAJEPZJCULQV-QMMMGPOBSA-N 0 0 180.251 1.309 10 10 ADCERN C[C@@H](CO)CNc1ccc(N)cc1 83219006 573446172 /nfs/dbraw/zinc/44/61/72/573446172.db2.gz NVNAJEPZJCULQV-MRVPVSSYSA-N 0 0 180.251 1.309 10 10 ADCERN C[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1[O-] 211768427 573454712 /nfs/dbraw/zinc/45/47/12/573454712.db2.gz FYEIPGOGBMPGJV-LURJTMIESA-N 0 0 196.206 1.581 10 10 ADCERN [N-]=[N+]=NCN=[N+]=[N-] 139651004 571953496 /nfs/dbraw/zinc/95/34/96/571953496.db2.gz WBUWDDRQOFKUGD-UHFFFAOYSA-N 0 0 98.069 1.565 10 10 ADCERN C[C@@H](CO)c1ccc(F)c(O)c1O 258036248 573465157 /nfs/dbraw/zinc/46/51/57/573465157.db2.gz JNLQEOQNPQXPHX-YFKPBYRVSA-N 0 0 186.182 1.333 10 10 ADCERN CONCc1ccccc1O 75067546 573471839 /nfs/dbraw/zinc/47/18/39/573471839.db2.gz BORSLMWCRUCPAU-UHFFFAOYSA-N 0 0 153.181 1.043 10 10 ADCERN O=C1CC/C=C/CCC1=O 33841519 572036568 /nfs/dbraw/zinc/03/65/68/572036568.db2.gz BSVYUYLJHHQXHD-OWOJBTEDSA-N 0 0 138.166 1.255 10 10 ADCERN CN(C)/N=N/c1ccc(CO)cc1 35874422 572187421 /nfs/dbraw/zinc/18/74/21/572187421.db2.gz ZLVSQUFFQBYFOW-ZHACJKMWSA-N 0 0 179.223 1.739 10 10 ADCERN Cc1c([C@H](C)CO)cc(O)c(O)c1C 258047599 573498223 /nfs/dbraw/zinc/49/82/23/573498223.db2.gz KGHAROYDGJGOFF-ZCFIWIBFSA-N 0 0 196.246 1.810 10 10 ADCERN Cc1c([C@@H](C)CO)cc(O)c(O)c1C 258047597 573498264 /nfs/dbraw/zinc/49/82/64/573498264.db2.gz KGHAROYDGJGOFF-LURJTMIESA-N 0 0 196.246 1.810 10 10 ADCERN CCc1cc(C[NH2+]C)c(O)cc1OC 214811869 572346629 /nfs/dbraw/zinc/34/66/29/572346629.db2.gz PCHHGBWWTONLPE-UHFFFAOYSA-N 0 0 195.262 1.683 10 10 ADCERN C[C@H]([NH3+])c1cc(N)c(Cl)cc1O 238422390 573512127 /nfs/dbraw/zinc/51/21/27/573512127.db2.gz RNZDJVDZMLHDGD-BYPYZUCNSA-N 0 0 186.642 1.648 10 10 ADCERN CC[C@@H](Nc1ccccc1N)[C@H](C)O 307479922 572503859 /nfs/dbraw/zinc/50/38/59/572503859.db2.gz OPWWCPGRZBPYTF-WCBMZHEXSA-N 0 0 194.278 1.840 10 10 ADCERN CC[C@H](Nc1ccccc1N)[C@H](C)O 307479923 572507289 /nfs/dbraw/zinc/50/72/89/572507289.db2.gz OPWWCPGRZBPYTF-WPRPVWTQSA-N 0 0 194.278 1.840 10 10 ADCERN Cc1ccc(-c2cnncc2N)n1C 74277136 572537247 /nfs/dbraw/zinc/53/72/47/572537247.db2.gz AVJUXXRPZHYMBC-UHFFFAOYSA-N 0 0 188.234 1.373 10 10 ADCERN Cc1c(CNO)cc(O)c(O)c1C 258059255 573530580 /nfs/dbraw/zinc/53/05/80/573530580.db2.gz LGAFHCGDFDXBTB-UHFFFAOYSA-N 0 0 183.207 1.193 10 10 ADCERN COc1ccc(C)c(O)c1[C@H](C)[NH3+] 258058286 573531555 /nfs/dbraw/zinc/53/15/55/573531555.db2.gz SHWUQRIJUMTZOQ-ZETCQYMHSA-N 0 0 181.235 1.729 10 10 ADCERN CONCc1c(O)ccc2c1COC2 258053583 573535556 /nfs/dbraw/zinc/53/55/56/573535556.db2.gz KSUSRMAZAMHPIR-UHFFFAOYSA-N 0 0 195.218 1.073 10 10 ADCERN COc1c(O)c(C)cc(O)c1O 238431343 573535623 /nfs/dbraw/zinc/53/56/23/573535623.db2.gz VVRHPOABZDLABM-UHFFFAOYSA-N 0 0 170.164 1.120 10 10 ADCERN Nc1ccc(N2CC3(CC3)C2)cc1 86678142 573559726 /nfs/dbraw/zinc/55/97/26/573559726.db2.gz RCYPSBSMIVWWRW-UHFFFAOYSA-N 0 0 174.247 1.869 10 10 ADCERN C[C@H]1CCN1c1ccc(N)cc1 86678132 573561339 /nfs/dbraw/zinc/56/13/39/573561339.db2.gz HTQXHCVUOZNMJJ-QMMMGPOBSA-N 0 0 162.236 1.867 10 10 ADCERN Nc1ccc(Oc2ncns2)cc1 83669742 573588211 /nfs/dbraw/zinc/58/82/11/573588211.db2.gz VVLORAMUIPVOGB-UHFFFAOYSA-N 0 0 193.231 1.913 10 10 ADCERN Oc1ccccc1C=S 113681716 573023603 /nfs/dbraw/zinc/02/36/03/573023603.db2.gz NTJTUMLSEVWWTI-UHFFFAOYSA-N 0 0 138.191 1.740 10 10 ADCERN CC[N@H+](C)Cc1ccccc1O 113750544 573029965 /nfs/dbraw/zinc/02/99/65/573029965.db2.gz DAKKYWAPBVMALG-UHFFFAOYSA-N 0 0 165.236 1.844 10 10 ADCERN CCCNC/N=N/C 75519103 573592050 /nfs/dbraw/zinc/59/20/50/573592050.db2.gz JRHZMZQLVYQFPY-SOFGYWHQSA-N 0 0 115.180 1.026 10 10 ADCERN CCOc1cc(C)cc(O)c1O 238262944 573058118 /nfs/dbraw/zinc/05/81/18/573058118.db2.gz GXEUPOGUEBRVCC-UHFFFAOYSA-N 0 0 168.192 1.805 10 10 ADCERN Cc1c(CCCO)cc(O)c(O)c1C 257953919 573114961 /nfs/dbraw/zinc/11/49/61/573114961.db2.gz BFEVTKGBRKIIJH-UHFFFAOYSA-N 0 0 196.246 1.640 10 10 ADCERN Nc1ccc(Nc2ccccn2)nc1 114833571 573135209 /nfs/dbraw/zinc/13/52/09/573135209.db2.gz PLWXNUHVIYYFAG-UHFFFAOYSA-N 0 0 186.218 1.802 10 10 ADCERN Oc1cccc(C2(O)CCCC2)c1O 259337791 573137582 /nfs/dbraw/zinc/13/75/82/573137582.db2.gz DNTPJJZXDQFANM-UHFFFAOYSA-N 0 0 194.230 1.859 10 10 ADCERN COC[C@H]([NH3+])c1ccccc1O 104660260 573137915 /nfs/dbraw/zinc/13/79/15/573137915.db2.gz GSVFNSYJFVVVBG-QMMMGPOBSA-N 0 0 167.208 1.038 10 10 ADCERN CC(C)Oc1cccc(O)c1O 115121137 573161474 /nfs/dbraw/zinc/16/14/74/573161474.db2.gz RDTDDIFNDUYDKQ-UHFFFAOYSA-N 0 0 168.192 1.885 10 10 ADCERN CCc1c(O)c(O)c(CC)c(O)c1O 238302481 573195300 /nfs/dbraw/zinc/19/53/00/573195300.db2.gz KLSSEKHICDVSSU-UHFFFAOYSA-N 0 0 198.218 1.634 10 10 ADCERN CONCc1cc(F)c(F)cc1O 257972832 573212039 /nfs/dbraw/zinc/21/20/39/573212039.db2.gz DAJSEEPWYVKHJW-UHFFFAOYSA-N 0 0 189.161 1.321 10 10 ADCERN CC[C@H]([NH3+])c1c(N)ccc(F)c1O 238309117 573223031 /nfs/dbraw/zinc/22/30/31/573223031.db2.gz GKGCMHPVDXHZJB-LURJTMIESA-N 0 0 184.214 1.523 10 10 ADCERN Cc1ccc(O)c(CNO)c1 82842061 573229176 /nfs/dbraw/zinc/22/91/76/573229176.db2.gz QVSMJBNSQYQCQI-UHFFFAOYSA-N 0 0 153.181 1.179 10 10 ADCERN CN(C)c1ccc(/C=C/CON)cc1 258596810 573228980 /nfs/dbraw/zinc/22/89/80/573228980.db2.gz NUZQNPJFDWDBLE-ONEGZZNKSA-N 0 0 192.262 1.656 10 10 ADCERN CN/N=N/c1ccccc1CO 238316162 573244396 /nfs/dbraw/zinc/24/43/96/573244396.db2.gz FDZCIZDVPIJIPQ-UHFFFAOYSA-N 0 0 165.196 1.397 10 10 ADCERN CC(C)(CO)c1cccc(O)c1O 257981475 573258689 /nfs/dbraw/zinc/25/86/89/573258689.db2.gz DSKRXAUQCWIBAN-UHFFFAOYSA-N 0 0 182.219 1.368 10 10 ADCERN N#CN=[N+]([O-])c1ccccc1[N+](=O)[O-] 105359379 573258892 /nfs/dbraw/zinc/25/88/92/573258892.db2.gz JBRFYKBZOOUUJZ-KTKRTIGZSA-N 0 0 192.134 1.670 10 10 ADCERN N#CN=[N+]([O-])c1cccc([N+](=O)[O-])c1 105359386 573259024 /nfs/dbraw/zinc/25/90/24/573259024.db2.gz OSBOHNBMGKKKCL-KTKRTIGZSA-N 0 0 192.134 1.670 10 10 ADCERN CN(C)c1ccc([N+](=O)[N-]C#N)cc1 105359430 573262543 /nfs/dbraw/zinc/26/25/43/573262543.db2.gz WFJXPNJKLIYEDR-QBFSEMIESA-N 0 0 190.206 1.828 10 10 ADCERN COc1ccccc1[N+](=O)[N-]C#N 105359402 573262576 /nfs/dbraw/zinc/26/25/76/573262576.db2.gz HEDFRELSKJTEFI-KHPPLWFESA-N 0 0 177.163 1.770 10 10 ADCERN CN(CN=[N+]=[N-])CN=[N+]=[N-] 238326333 573262679 /nfs/dbraw/zinc/26/26/79/573262679.db2.gz JJWDFMFHMYHIJM-UHFFFAOYSA-N 0 0 141.138 1.454 10 10 ADCERN COc1cccc([N+](=O)[N-]C#N)c1 105359411 573262901 /nfs/dbraw/zinc/26/29/01/573262901.db2.gz LUIFFCPYIVZEKQ-KHPPLWFESA-N 0 0 177.163 1.770 10 10 ADCERN C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1[O-] 238330833 573277363 /nfs/dbraw/zinc/27/73/63/573277363.db2.gz GKLJHLIZRYKOBM-LURJTMIESA-N 0 0 196.206 1.581 10 10 ADCERN CONCc1c(C)ccc(F)c1O 257991461 573277790 /nfs/dbraw/zinc/27/77/90/573277790.db2.gz FQPCKCHNZQONMP-UHFFFAOYSA-N 0 0 185.198 1.491 10 10 ADCERN CCc1cc(O)c(CC)c(O)c1O 238335082 573289728 /nfs/dbraw/zinc/28/97/28/573289728.db2.gz SEOANAICJUALQY-UHFFFAOYSA-N 0 0 182.219 1.928 10 10 ADCERN C[NH2+][C@H](C)c1ccc(F)c(F)c1[O-] 238334107 573289802 /nfs/dbraw/zinc/28/98/02/573289802.db2.gz QHEFLFUXRWRAAM-RXMQYKEDSA-N 0 0 187.189 1.951 10 10 ADCERN COc1c(F)ccc(CNO)c1O 258003914 573322512 /nfs/dbraw/zinc/32/25/12/573322512.db2.gz GUQYYNSMSZHNJL-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN COc1ccccc1/N=N/C(N)=O 238342356 573322731 /nfs/dbraw/zinc/32/27/31/573322731.db2.gz DOHJDQJOEPXWQP-ZHACJKMWSA-N 0 0 179.179 1.858 10 10 ADCERN Cc1ccc(CNO)c(O)c1F 258004931 573333472 /nfs/dbraw/zinc/33/34/72/573333472.db2.gz MEQSMJZAFVYVDM-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN OC[C@H]1Cc2cc3c(cc21)OCO3 143503858 573336600 /nfs/dbraw/zinc/33/66/00/573336600.db2.gz BJHKHVOXBORTAY-SSDOTTSWSA-N 0 0 178.187 1.047 10 10 ADCERN Cc1cc(=S)cc[nH]1 100285525 573336785 /nfs/dbraw/zinc/33/67/85/573336785.db2.gz RSOIPRXCCIOQPU-UHFFFAOYSA-N 0 0 125.196 1.735 10 10 ADCERN COC(=O)C(N=[N+]=[N-])N=[N+]=[N-] 238368891 573360877 /nfs/dbraw/zinc/36/08/77/573360877.db2.gz ZXZNYWMATGWJKK-UHFFFAOYSA-N 0 0 156.105 1.106 10 10 ADCERN CC(=O)N[C@H](C)c1cccc(C)c1O 238373109 573380787 /nfs/dbraw/zinc/38/07/87/573380787.db2.gz VAEPXVMVGNNUHA-MRVPVSSYSA-N 0 0 193.246 1.898 10 10 ADCERN C[C@@H](NC=O)c1ccccc1O 238379397 573392199 /nfs/dbraw/zinc/39/21/99/573392199.db2.gz DMPPOBSMJBCYNF-SSDOTTSWSA-N 0 0 165.192 1.199 10 10 ADCERN COc1ccc(O)c(O)c1F 238378536 573392485 /nfs/dbraw/zinc/39/24/85/573392485.db2.gz ROKSCDMYPAXYNN-UHFFFAOYSA-N 0 0 158.128 1.246 10 10 ADCERN COC(=O)C(=Cc1cc[nH]n1)N=[N+]=[N-] 308385203 573410568 /nfs/dbraw/zinc/41/05/68/573410568.db2.gz HBCIIGWSQZRMMF-XQRVVYSFSA-N 0 0 193.166 1.234 10 10 ADCERN COc1cc(CNO)c(O)cc1C 258018999 573410683 /nfs/dbraw/zinc/41/06/83/573410683.db2.gz HYEUSMAQQFUVFD-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN Cc1ccc(CCCO)c(O)c1O 258019070 573417975 /nfs/dbraw/zinc/41/79/75/573417975.db2.gz HZHBNPQYJDKKGK-UHFFFAOYSA-N 0 0 182.219 1.331 10 10 ADCERN Oc1ccc(F)c(C2(O)CC2)c1O 258019174 573422049 /nfs/dbraw/zinc/42/20/49/573422049.db2.gz IBPQIEFRVXTYMR-UHFFFAOYSA-N 0 0 184.166 1.218 10 10 ADCERN COc1ccc(C)c(O)c1CNO 258024636 573421844 /nfs/dbraw/zinc/42/18/44/573421844.db2.gz ILCVZTOMLZFMGI-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN COc1cccc2c1C(=O)C(=O)C2 223067268 573442275 /nfs/dbraw/zinc/44/22/75/573442275.db2.gz TUAXLSBAXTYJOG-UHFFFAOYSA-N 0 0 176.171 1.003 10 10 ADCERN C[C@@H]1CC(=O)C(=O)C(C)(C)C1 238406040 573445504 /nfs/dbraw/zinc/44/55/04/573445504.db2.gz MYWVVMHWYURAKD-ZCFIWIBFSA-N 0 0 154.209 1.581 10 10 ADCERN OCCc1cc(O)c(O)cc1Cl 257817020 573453456 /nfs/dbraw/zinc/45/34/56/573453456.db2.gz BZRAULUVWFPLQR-UHFFFAOYSA-N 0 0 188.610 1.286 10 10 ADCERN COc1ccc2c(c1)NCN2C 238403564 573458803 /nfs/dbraw/zinc/45/88/03/573458803.db2.gz WDKWQXCAPMJPNK-UHFFFAOYSA-N 0 0 164.208 1.514 10 10 ADCERN Oc1cc(F)c(F)c(F)c1O 142646995 573460035 /nfs/dbraw/zinc/46/00/35/573460035.db2.gz LCQVAWASRWUKQW-UHFFFAOYSA-N 0 0 164.082 1.515 10 10 ADCERN CONCc1ccc(C)c(O)c1O 258033199 573460187 /nfs/dbraw/zinc/46/01/87/573460187.db2.gz JBRPJCLWBUXKIQ-UHFFFAOYSA-N 0 0 183.207 1.057 10 10 ADCERN O=c1[nH]c2ccccc2nc1CO 138011960 573460371 /nfs/dbraw/zinc/46/03/71/573460371.db2.gz JLBSOLRXFKQLBZ-VMPITWQZSA-N 0 0 176.175 1.450 10 10 ADCERN NC(F)(F)c1ccc(O)c(O)c1 107270883 573461158 /nfs/dbraw/zinc/46/11/58/573461158.db2.gz PXCYAODDXSVCHJ-UHFFFAOYSA-N 0 0 175.134 1.106 10 10 ADCERN CC1=NNC(=O)/C1=C\C1CCCCC1 100493930 573467093 /nfs/dbraw/zinc/46/70/93/573467093.db2.gz VOTCKFJLBYEIPW-YFHOEESVSA-N 0 0 192.262 1.999 10 10 ADCERN CONCc1cc(F)ccc1O 75067662 573472169 /nfs/dbraw/zinc/47/21/69/573472169.db2.gz CWQJPSHHCJFDKM-UHFFFAOYSA-N 0 0 171.171 1.182 10 10 ADCERN CONCc1cc(C)ccc1O 75067611 573472611 /nfs/dbraw/zinc/47/26/11/573472611.db2.gz ZNWCXLJGZYTWKW-UHFFFAOYSA-N 0 0 167.208 1.352 10 10 ADCERN Cc1cc(O)c([C@H]([NH3+])[C@@H](C)O)cc1C 238414948 573483642 /nfs/dbraw/zinc/48/36/42/573483642.db2.gz CBEMYPFWWLODHL-LDYMZIIASA-N 0 0 195.262 1.390 10 10 ADCERN Cc1cc(CC2(O)CC2)cc(O)c1O 258047861 573506680 /nfs/dbraw/zinc/50/66/80/573506680.db2.gz KKWIHYNGXWHSMS-UHFFFAOYSA-N 0 0 194.230 1.474 10 10 ADCERN CC1C=NC(=S)S[C@H]1C 238425239 573522832 /nfs/dbraw/zinc/52/28/32/573522832.db2.gz RTQGRGLIOLKCKE-YFKPBYRVSA-N 0 0 159.279 1.900 10 10 ADCERN CC1=NC(=S)S[C@@H](C)C1 238425186 573526715 /nfs/dbraw/zinc/52/67/15/573526715.db2.gz XRUUODPJUUGRCM-YFKPBYRVSA-N 0 0 159.279 1.900 10 10 ADCERN C[NH2+]Cc1c(O)ccc(F)c1Cl 107350578 573542698 /nfs/dbraw/zinc/54/26/98/573542698.db2.gz KKMKWGLETIDDCF-UHFFFAOYSA-N 0 0 189.617 1.904 10 10 ADCERN NN=NC/C=C\Br 686246780 573544894 /nfs/dbraw/zinc/54/48/94/573544894.db2.gz DROLUZNVSIXBAW-UPHRSURJSA-N 0 0 164.006 1.221 10 10 ADCERN CN(C)c1ccc(OC2CC2)c(N)c1 95714096 573555955 /nfs/dbraw/zinc/55/59/55/573555955.db2.gz MBLPLHQGLQCXPT-UHFFFAOYSA-N 0 0 192.262 1.876 10 10 ADCERN CC(=O)C(=O)[C@H]1CCC=C[C@@H]1C 238443586 573589241 /nfs/dbraw/zinc/58/92/41/573589241.db2.gz CNPHXCHBGOBPDG-CBAPKCEASA-N 0 0 166.220 1.747 10 10 ADCERN CCc1cc(O)c(O)c(O)c1C 75555840 573612984 /nfs/dbraw/zinc/61/29/84/573612984.db2.gz SXQZRYBURBSQNP-UHFFFAOYSA-N 0 0 168.192 1.674 10 10 ADCERN CONCc1cc(N(C)C)ccc1O 258070229 573613706 /nfs/dbraw/zinc/61/37/06/573613706.db2.gz METXZIOSIPZCOE-UHFFFAOYSA-N 0 0 196.250 1.109 10 10 ADCERN C[C@H]1CC(=O)C(=O)C(C)(C)C1 238449079 573614302 /nfs/dbraw/zinc/61/43/02/573614302.db2.gz MYWVVMHWYURAKD-LURJTMIESA-N 0 0 154.209 1.581 10 10 ADCERN Cc1ccc(F)c([O-])c1C[NH3+] 211958299 573614501 /nfs/dbraw/zinc/61/45/01/573614501.db2.gz KWRFOUOAYOMIHQ-UHFFFAOYSA-N 0 0 155.172 1.298 10 10 ADCERN Cn1cc(Nc2ccc(N)cn2)cn1 86778728 573615889 /nfs/dbraw/zinc/61/58/89/573615889.db2.gz XDNJUXDNMNWBIS-UHFFFAOYSA-N 0 0 189.222 1.141 10 10 ADCERN C[C@@H]1CC(=O)c2cc(O)c(O)cc21 75568249 573625701 /nfs/dbraw/zinc/62/57/01/573625701.db2.gz FZTLWSJIYCOFPS-RXMQYKEDSA-N 0 0 178.187 1.788 10 10 ADCERN C[Si](C)(C)c1ccc(O)c(O)c1 238453212 573628671 /nfs/dbraw/zinc/62/86/71/573628671.db2.gz ZAMJTUNFFZXOBN-UHFFFAOYSA-N 0 0 182.295 1.643 10 10 ADCERN Cc1cc(C2=NNCCC2)ccc1O 75579848 573632080 /nfs/dbraw/zinc/63/20/80/573632080.db2.gz OXJUVVVPLPNILW-UHFFFAOYSA-N 0 0 190.246 1.788 10 10 ADCERN O=CC1C(=O)OC[C@@H]2CCCC[C@@H]12 393544215 573632085 /nfs/dbraw/zinc/63/20/85/573632085.db2.gz CWLAIBWYXYYFSD-NLHCUKTESA-N 0 0 182.219 1.792 10 10 ADCERN Cc1ccc(C2=NNCCC2)c(O)c1 75579849 573632125 /nfs/dbraw/zinc/63/21/25/573632125.db2.gz AQOSCZQVVJMOQK-UHFFFAOYSA-N 0 0 190.246 1.788 10 10 ADCERN C[C@@H]1COc2c(ccc(O)c2O)C1=O 238460755 573634839 /nfs/dbraw/zinc/63/48/39/573634839.db2.gz HWCBPDPRYCPXPF-RXMQYKEDSA-N 0 0 194.186 1.309 10 10 ADCERN O=CC1C(=O)OC[C@@H]2CCCC[C@H]12 393544214 573635078 /nfs/dbraw/zinc/63/50/78/573635078.db2.gz CWLAIBWYXYYFSD-LSUQNPSCSA-N 0 0 182.219 1.792 10 10 ADCERN COc1ccc(N(C)C)cc1CO 258074543 573636466 /nfs/dbraw/zinc/63/64/66/573636466.db2.gz UVBHBLSRLASJOK-UHFFFAOYSA-N 0 0 181.235 1.254 10 10 ADCERN C[C@H](O)[C@@H]([NH3+])c1ccc([S-])cc1O 238466211 573649094 /nfs/dbraw/zinc/64/90/94/573649094.db2.gz HXMBEABSPSCFFL-SSDLBLMSSA-N 0 0 199.275 1.062 10 10 ADCERN Cc1cc(O)c(C(C)(C)[NH3+])c(O)c1 238465917 573649253 /nfs/dbraw/zinc/64/92/53/573649253.db2.gz UHYKOTMRIYHFNY-UHFFFAOYSA-N 0 0 181.235 1.600 10 10 ADCERN CCOc1ccc(N(C)CO)cc1C 258839906 573653228 /nfs/dbraw/zinc/65/32/28/573653228.db2.gz CDSFDPISYMOSRW-UHFFFAOYSA-N 0 0 195.262 1.780 10 10 ADCERN C[C@@H](O)[C@H]([NH3+])c1cccc([S-])c1O 238458494 573654831 /nfs/dbraw/zinc/65/48/31/573654831.db2.gz LIVCFNNLIDGWJX-XRGYYRRGSA-N 0 0 199.275 1.062 10 10 ADCERN C[C@H](O)Cc1cccc(O)c1O 149622273 573655149 /nfs/dbraw/zinc/65/51/49/573655149.db2.gz XHFTUEUYCQGDGX-LURJTMIESA-N 0 0 168.192 1.021 10 10 ADCERN Cc1cc(C)n(C(=O)C=NN=N)n1 238457942 573655290 /nfs/dbraw/zinc/65/52/90/573655290.db2.gz FXYWREDSUKZLQA-UHFFFAOYSA-N 0 0 179.183 1.450 10 10 ADCERN Cc1cc(O)c(O)c(C=O)c1C 238471266 573655325 /nfs/dbraw/zinc/65/53/25/573655325.db2.gz LMPWIICOKRNKGJ-UHFFFAOYSA-N 0 0 166.176 1.527 10 10 ADCERN C[C@@H](CO)c1cccc(O)c1O 258082431 573657252 /nfs/dbraw/zinc/65/72/52/573657252.db2.gz VWILQZJHTFJKAS-LURJTMIESA-N 0 0 168.192 1.194 10 10 ADCERN Cc1cc(O)c(O)c2c1C(=O)CCC2 238471654 573658505 /nfs/dbraw/zinc/65/85/05/573658505.db2.gz NZFQJYYDRHDCDQ-UHFFFAOYSA-N 0 0 192.214 1.925 10 10 ADCERN Cc1ccc(O)c2c1C(=O)[C@H](C)C2=O 238472119 573663053 /nfs/dbraw/zinc/66/30/53/573663053.db2.gz MDAMCBSNTHSIHW-LURJTMIESA-N 0 0 190.198 1.716 10 10 ADCERN Cc1ccc(F)c(CNO)c1O 258084469 573663188 /nfs/dbraw/zinc/66/31/88/573663188.db2.gz WAJDQIRBLANQSW-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN C[C@H]1C=Cc2cc(O)c(O)cc2[C@H]1O 238474278 573665129 /nfs/dbraw/zinc/66/51/29/573665129.db2.gz OIOBYNBBKZEEDX-KGFZYKRKSA-N 0 0 192.214 1.794 10 10 ADCERN C[C@]1(c2ccccc2O)COC(=O)N1 257844491 573665571 /nfs/dbraw/zinc/66/55/71/573665571.db2.gz NHKQJHBNCRMQQK-SNVBAGLBSA-N 0 0 193.202 1.347 10 10 ADCERN CC(C)[C@@H](CO)Nc1ccccc1N 83823463 573667063 /nfs/dbraw/zinc/66/70/63/573667063.db2.gz VUJIPPIHSQGZND-LLVKDONJSA-N 0 0 194.278 1.698 10 10 ADCERN C[C@H](O)Cc1ccc(F)c(O)c1O 258078105 573675491 /nfs/dbraw/zinc/67/54/91/573675491.db2.gz MTTJTZUAKDSEAU-YFKPBYRVSA-N 0 0 186.182 1.160 10 10 ADCERN Cc1cc2c(cc1N(C)CO)OCO2 258860498 573675752 /nfs/dbraw/zinc/67/57/52/573675752.db2.gz FOJMCGPJIPUQJZ-UHFFFAOYSA-N 0 0 195.218 1.110 10 10 ADCERN C[C@H](O)[C@@H]1Nc2ccccc2N[C@@H]1C 238478098 573685402 /nfs/dbraw/zinc/68/54/02/573685402.db2.gz RDQDOCAFLGVOQJ-VHSKPIJISA-N 0 0 192.262 1.662 10 10 ADCERN COc1cc(F)cc([O-])c1C(C)(C)[NH3+] 258092127 573685619 /nfs/dbraw/zinc/68/56/19/573685619.db2.gz JUFROZYVILVNFO-UHFFFAOYSA-N 0 0 199.225 1.734 10 10 ADCERN Cc1ccc([C@@H]([NH3+])CF)c(O)c1C 238478612 573687483 /nfs/dbraw/zinc/68/74/83/573687483.db2.gz ANTJQJDFPVCAGP-VIFPVBQESA-N 0 0 183.226 1.978 10 10 ADCERN CC[C@H](NN)c1ccc(N(C)C)cc1 126857934 573704102 /nfs/dbraw/zinc/70/41/02/573704102.db2.gz CAIVQEYQMSDSBU-NSHDSACASA-N 0 0 193.294 1.667 10 10 ADCERN CC[C@@H](NN)c1ccc(N(C)C)cc1 126858217 573704268 /nfs/dbraw/zinc/70/42/68/573704268.db2.gz CAIVQEYQMSDSBU-LLVKDONJSA-N 0 0 193.294 1.667 10 10 ADCERN OCCCc1c(F)ccc(O)c1O 258101006 573706160 /nfs/dbraw/zinc/70/61/60/573706160.db2.gz OUTLQQSXXSEVHS-UHFFFAOYSA-N 0 0 186.182 1.162 10 10 ADCERN CN(C)c1ccc(C[NH3+])c(F)c1 75844822 573706412 /nfs/dbraw/zinc/70/64/12/573706412.db2.gz GLLZUCBGNVSAKG-UHFFFAOYSA-N 0 0 168.215 1.350 10 10 ADCERN Cc1ccc(F)c([O-])c1[C@@](C)([NH3+])CO 238490979 573711054 /nfs/dbraw/zinc/71/10/54/573711054.db2.gz JCUICZDYVHZWHI-JTQLQIEISA-N 0 0 199.225 1.006 10 10 ADCERN [N-]=[N+]=NCc1c[nH]c(F)n1 142922269 573724016 /nfs/dbraw/zinc/72/40/16/573724016.db2.gz UJGLGLSBDYOTCL-UHFFFAOYSA-N 0 0 141.109 1.359 10 10 ADCERN CC1=C(C(F)F)C(=O)NC(=O)C1 238488124 573728067 /nfs/dbraw/zinc/72/80/67/573728067.db2.gz NMEVUAZDNBWRNK-UHFFFAOYSA-N 0 0 175.134 1.739 10 10 ADCERN Cc1cc(O)c([C@@H]2CC[NH2+]2)cc1F 238489040 573735285 /nfs/dbraw/zinc/73/52/85/573735285.db2.gz BBMJPNYJIPQXJE-VIFPVBQESA-N 0 0 181.210 1.874 10 10 ADCERN C[C@H](F)c1ccc(O)c(CNO)c1 258113474 573735633 /nfs/dbraw/zinc/73/56/33/573735633.db2.gz PYADQGYTNDRYCD-LURJTMIESA-N 0 0 185.198 1.902 10 10 ADCERN C[C@@H](F)c1ccc(O)c(CNO)c1 258113476 573738938 /nfs/dbraw/zinc/73/89/38/573738938.db2.gz PYADQGYTNDRYCD-ZCFIWIBFSA-N 0 0 185.198 1.902 10 10 ADCERN CN(CO)c1ccc2c(c1)CCCO2 258901454 573743059 /nfs/dbraw/zinc/74/30/59/573743059.db2.gz KVJXPSMRUBJMNP-UHFFFAOYSA-N 0 0 193.246 1.398 10 10 ADCERN Cc1cc([C@H](C)CO)c(O)c(O)c1C 258121217 573760162 /nfs/dbraw/zinc/76/01/62/573760162.db2.gz QRAFKVSOBMGPBX-SSDOTTSWSA-N 0 0 196.246 1.810 10 10 ADCERN Cc1cccc([C@@H]2CCC(=O)N2)c1O 238506074 573760296 /nfs/dbraw/zinc/76/02/96/573760296.db2.gz PPLMWQSQBMGIPK-VIFPVBQESA-N 0 0 191.230 1.652 10 10 ADCERN Nc1ccc(NCc2c[nH]cn2)cc1 84080794 573764370 /nfs/dbraw/zinc/76/43/70/573764370.db2.gz DBOWETWRTOAZJT-UHFFFAOYSA-N 0 0 188.234 1.604 10 10 ADCERN COc1ccc(N(C)C)cc1[C@H](C)O 258123741 573763817 /nfs/dbraw/zinc/76/38/17/573763817.db2.gz QTGDFUDNHLCXCF-QMMMGPOBSA-N 0 0 195.262 1.815 10 10 ADCERN Nc1n[nH]cc1-c1cccc(O)c1O 258126404 573772633 /nfs/dbraw/zinc/77/26/33/573772633.db2.gz QZOCFXVGDRYLBT-UHFFFAOYSA-N 0 0 191.190 1.070 10 10 ADCERN Cc1ccc([C@@H]2CCC(=O)N2)c(O)c1 238511231 573773093 /nfs/dbraw/zinc/77/30/93/573773093.db2.gz DDWNQSXQZIHJQF-VIFPVBQESA-N 0 0 191.230 1.652 10 10 ADCERN CONCc1c(O)ccc(F)c1C 258126598 573774359 /nfs/dbraw/zinc/77/43/59/573774359.db2.gz REBQWNQJKBIQLT-UHFFFAOYSA-N 0 0 185.198 1.491 10 10 ADCERN Cc1cc([C@@H](C)O)c(O)c(O)c1C 258126536 573774708 /nfs/dbraw/zinc/77/47/08/573774708.db2.gz RDDHWUUQVYJQMA-SSDOTTSWSA-N 0 0 182.219 1.768 10 10 ADCERN Oc1c(F)ccc(CC2(O)CC2)c1O 258126470 573774790 /nfs/dbraw/zinc/77/47/90/573774790.db2.gz RBBLYOLJUQWLHF-UHFFFAOYSA-N 0 0 198.193 1.304 10 10 ADCERN CC(=O)Cc1cc(C)c(C)c(O)c1O 258126566 573774805 /nfs/dbraw/zinc/77/48/05/573774805.db2.gz RDMCYOACFIJDQZ-UHFFFAOYSA-N 0 0 194.230 1.846 10 10 ADCERN CC[C@H]1CC(=CO)C(=O)O1 100208698 573778394 /nfs/dbraw/zinc/77/83/94/573778394.db2.gz SVVLJJMQINRCJG-OVCGOVNKSA-N 0 0 142.154 1.154 10 10 ADCERN CCc1cccc(CNO)c1O 258117902 573781471 /nfs/dbraw/zinc/78/14/71/573781471.db2.gz ZSXADVFKFNEXQR-UHFFFAOYSA-N 0 0 167.208 1.433 10 10 ADCERN OCC(F)(F)c1ccc(O)c(O)c1 257877797 573783108 /nfs/dbraw/zinc/78/31/08/573783108.db2.gz ZTCZZKBVQDVVGN-UHFFFAOYSA-N 0 0 190.145 1.182 10 10 ADCERN CSC(=O)c1ccsc1N 257877592 573783476 /nfs/dbraw/zinc/78/34/76/573783476.db2.gz GQTMGZKIEKZPLN-UHFFFAOYSA-N 0 0 173.262 1.834 10 10 ADCERN C[C@]([NH3+])(CCO)c1cccc(F)c1[O-] 238502575 573786411 /nfs/dbraw/zinc/78/64/11/573786411.db2.gz RASABGPUYBAIQJ-JTQLQIEISA-N 0 0 199.225 1.088 10 10 ADCERN [N-]=[N+]=NCC(=O)c1ccccn1 108433161 573792617 /nfs/dbraw/zinc/79/26/17/573792617.db2.gz QPHWQAHNQHJVJT-UHFFFAOYSA-N 0 0 162.152 1.575 10 10 ADCERN [N-]=[N+]=NCC(=O)c1cccnc1 108433146 573792932 /nfs/dbraw/zinc/79/29/32/573792932.db2.gz NAMNJFIYPVILSQ-UHFFFAOYSA-N 0 0 162.152 1.575 10 10 ADCERN Cc1csc(C=O)c1[O-] 84227627 573798947 /nfs/dbraw/zinc/79/89/47/573798947.db2.gz QODOVGQVNPDNQJ-UHFFFAOYSA-N 0 0 142.179 1.575 10 10 ADCERN CC[S@](=O)CCc1ccc(N)cc1 40966093 573799388 /nfs/dbraw/zinc/79/93/88/573799388.db2.gz IEKWMONCQZTHSL-CYBMUJFWSA-N 0 0 197.303 1.580 10 10 ADCERN C[C@@H]1C(=O)C(=O)[C@@]2(C)CC=CC[C@@H]12 238515395 573799781 /nfs/dbraw/zinc/79/97/81/573799781.db2.gz WCDMRFWBCYQRHE-LAEOZQHASA-N 0 0 178.231 1.747 10 10 ADCERN Cc1c(CCO)cc(O)c(O)c1C 258128643 573800153 /nfs/dbraw/zinc/80/01/53/573800153.db2.gz RFVLRGZUIJOTOY-UHFFFAOYSA-N 0 0 182.219 1.249 10 10 ADCERN C[S@](=O)CCOc1ccc(N)cc1 40972095 573800400 /nfs/dbraw/zinc/80/04/00/573800400.db2.gz PKCRTPHPMKBLFR-CYBMUJFWSA-N 0 0 199.275 1.026 10 10 ADCERN Cc1cccc([C@H]2CCC(=O)N2)c1O 238515157 573800886 /nfs/dbraw/zinc/80/08/86/573800886.db2.gz PPLMWQSQBMGIPK-SECBINFHSA-N 0 0 191.230 1.652 10 10 ADCERN C[C@@H]1C(=O)C(=O)[C@]2(C)CC=CC[C@@H]12 238515360 573802300 /nfs/dbraw/zinc/80/23/00/573802300.db2.gz WCDMRFWBCYQRHE-DKCNOQQISA-N 0 0 178.231 1.747 10 10 ADCERN CC(C)([NH3+])c1c([O-])ccc(F)c1F 258133652 573802777 /nfs/dbraw/zinc/80/27/77/573802777.db2.gz RQMMJGCBXNUSBJ-UHFFFAOYSA-N 0 0 187.189 1.864 10 10 ADCERN Cc1ccc(O)c(CN2CCOC2)c1 238528172 573805962 /nfs/dbraw/zinc/80/59/62/573805962.db2.gz DESQGFBOFWDXQM-UHFFFAOYSA-N 0 0 193.246 1.490 10 10 ADCERN CC(C)(C)C(=O)C(=O)C1CCC1 238120541 573806400 /nfs/dbraw/zinc/80/64/00/573806400.db2.gz PRCVKTMFXWRVMC-UHFFFAOYSA-N 0 0 168.236 1.971 10 10 ADCERN Cc1ccc2ccc(=O)c(O)c-2[nH]1 238528418 573809608 /nfs/dbraw/zinc/80/96/08/573809608.db2.gz GVLHNBUPNCIILV-UHFFFAOYSA-N 0 0 175.187 1.954 10 10 ADCERN Cc1ccc(O)c([C@@H]2CCC(=O)N2)c1 238529480 573812428 /nfs/dbraw/zinc/81/24/28/573812428.db2.gz FBXGGIDNXLMVEA-VIFPVBQESA-N 0 0 191.230 1.652 10 10 ADCERN Cc1ccc2c(O)c(O)ccc2n1 238523490 573822728 /nfs/dbraw/zinc/82/27/28/573822728.db2.gz SLJQSCBAPBPYBS-UHFFFAOYSA-N 0 0 175.187 1.954 10 10 ADCERN COc1ccc(N(C)C)c(CNO)c1 258142946 573829504 /nfs/dbraw/zinc/82/95/04/573829504.db2.gz SRCAXULUAVCXMK-UHFFFAOYSA-N 0 0 196.250 1.240 10 10 ADCERN CC(C)[C@@H]1CCC(=O)C1=O 100828320 573829838 /nfs/dbraw/zinc/82/98/38/573829838.db2.gz QGJSBGJNGUBEKG-LURJTMIESA-N 0 0 140.182 1.191 10 10 endogenous,in-man ADCERN Cc1ccc2cc(O)c(=O)cc-2[nH]1 238526660 573830066 /nfs/dbraw/zinc/83/00/66/573830066.db2.gz CQDKSBNSEFMYSJ-UHFFFAOYSA-N 0 0 175.187 1.954 10 10 ADCERN Cn1c(Cl)nc2ccc(O)c(O)c21 238535031 573839078 /nfs/dbraw/zinc/83/90/78/573839078.db2.gz HDWDHKFPXZBIDJ-UHFFFAOYSA-N 0 0 198.609 1.638 10 10 ADCERN [N-]=[N+]=N[C@@H]1C=C[C@@H](N=[N+]=[N-])O1 238534005 573840340 /nfs/dbraw/zinc/84/03/40/573840340.db2.gz MHTRYPCUXGBIFE-IMJSIDKUSA-N 0 0 152.117 1.846 10 10 ADCERN Cc1c(O)c(O)cc2c1CCC2 238535809 573844000 /nfs/dbraw/zinc/84/40/00/573844000.db2.gz LRSHIOQIGISSCS-UHFFFAOYSA-N 0 0 164.204 1.895 10 10 ADCERN Cc1c(O)c(O)cc(Cl)c1O 238535767 573844287 /nfs/dbraw/zinc/84/42/87/573844287.db2.gz UTHDCZSZPAASLP-UHFFFAOYSA-N 0 0 174.583 1.765 10 10 ADCERN Cc1cccc(O)c1[C@H]([NH3+])CC(=O)[O-] 238536826 573844598 /nfs/dbraw/zinc/84/45/98/573844598.db2.gz OURQBYCKBMCNPG-SSDOTTSWSA-N 0 0 195.218 1.175 10 10 ADCERN CC(C)Oc1ccc(C=O)c(O)c1O 238153348 573850732 /nfs/dbraw/zinc/85/07/32/573850732.db2.gz ARSJDWIFNRPRLZ-UHFFFAOYSA-N 0 0 196.202 1.698 10 10 ADCERN Cc1cc(F)c2c(c1)C(=O)C(=O)C2 238540079 573852758 /nfs/dbraw/zinc/85/27/58/573852758.db2.gz NXDXXTZEYJGRNA-UHFFFAOYSA-N 0 0 178.162 1.442 10 10 ADCERN CONCc1ccc(N(C)C)c(F)c1 258162946 573852773 /nfs/dbraw/zinc/85/27/73/573852773.db2.gz PNMFGEUVHANODI-UHFFFAOYSA-N 0 0 198.241 1.543 10 10 ADCERN CC(C)([NH3+])c1ccc([S-])cc1O 238154366 573854999 /nfs/dbraw/zinc/85/49/99/573854999.db2.gz KDGHHMLWTMMBFR-UHFFFAOYSA-N 0 0 183.276 1.875 10 10 ADCERN CN(CCCF)c1ccc(CO)cc1 716818958 573856490 /nfs/dbraw/zinc/85/64/90/573856490.db2.gz NFQASHXYPBSTLD-UHFFFAOYSA-N 0 0 197.253 1.975 10 10 ADCERN CC(C)[C@@H]1CC(=O)C(=O)[C@H](C)C1 238166259 573856903 /nfs/dbraw/zinc/85/69/03/573856903.db2.gz PXKZBNAPMZMVFD-SFYZADRCSA-N 0 0 168.236 1.827 10 10 ADCERN Cc1cc(C)c(O)c(CNC(N)=O)c1 238543936 573857587 /nfs/dbraw/zinc/85/75/87/573857587.db2.gz CCTURCBJMBYHLX-UHFFFAOYSA-N 0 0 194.234 1.177 10 10 ADCERN c1ccc2c(c1)NC[C@H]1COC[C@@H]1N2 87262778 573858550 /nfs/dbraw/zinc/85/85/50/573858550.db2.gz IBVVHEMVEPEJJH-KWQFWETISA-N 0 0 190.246 1.539 10 10 ADCERN COCC[C@H]1CNc2ccccc2N1 87261891 573858207 /nfs/dbraw/zinc/85/82/07/573858207.db2.gz KTNAVVNWIAOHNG-VIFPVBQESA-N 0 0 192.262 1.929 10 10 ADCERN Cc1cc(C)c(O)c(CNC=O)c1 238543955 573858392 /nfs/dbraw/zinc/85/83/92/573858392.db2.gz YTEAFURBNAEAQX-UHFFFAOYSA-N 0 0 179.219 1.255 10 10 ADCERN COCC[C@@H]1CNc2ccccc2N1 87261890 573861462 /nfs/dbraw/zinc/86/14/62/573861462.db2.gz KTNAVVNWIAOHNG-SECBINFHSA-N 0 0 192.262 1.929 10 10 ADCERN Cc1c(C)c(C=O)c(O)c(O)c1O 238541294 573871395 /nfs/dbraw/zinc/87/13/95/573871395.db2.gz DMIMSLQCASGTQG-UHFFFAOYSA-N 0 0 182.175 1.233 10 10 ADCERN Oc1cccc(C2CCOCC2)c1O 259575924 573877814 /nfs/dbraw/zinc/87/78/14/573877814.db2.gz YIVPUPDIGQIBJW-UHFFFAOYSA-N 0 0 194.230 1.992 10 10 ADCERN CC(C)(O)CCc1ccc(N)cc1 238178415 573880369 /nfs/dbraw/zinc/88/03/69/573880369.db2.gz VMBAZVPPXYKQBH-UHFFFAOYSA-N 0 0 179.263 1.972 10 10 ADCERN CC(C)(C)[C@H](N=[N+]=[N-])[C@H]1COC(=O)N1 238177366 573880648 /nfs/dbraw/zinc/88/06/48/573880648.db2.gz UTKYNCZTEHMKQQ-PHDIDXHHSA-N 0 0 198.226 1.820 10 10 ADCERN Nc1cc(-c2ccc(O)c(O)c2)on1 258171171 573881041 /nfs/dbraw/zinc/88/10/41/573881041.db2.gz VWRRXOIMNMHLLI-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN N=C(C=O)C(=O)c1ccccc1 238554503 573885675 /nfs/dbraw/zinc/88/56/75/573885675.db2.gz DOFDDXUGHJQTTF-UHFFFAOYSA-N 0 0 161.160 1.088 10 10 ADCERN [NH3+][C@@H](CCO)c1cccc([S-])c1O 238562598 573889953 /nfs/dbraw/zinc/88/99/53/573889953.db2.gz CVHCQLOSSAFXLR-ZETCQYMHSA-N 0 0 199.275 1.063 10 10 ADCERN CCC(=O)c1cccc(O)c1O 102289925 573896696 /nfs/dbraw/zinc/89/66/96/573896696.db2.gz RTHPAVHYPRJDHO-UHFFFAOYSA-N 0 0 166.176 1.691 10 10 ADCERN N#COc1ccc(N)cc1 80497312 573900646 /nfs/dbraw/zinc/90/06/46/573900646.db2.gz HEWYCTJMQAFJCL-UHFFFAOYSA-N 0 0 134.138 1.129 10 10 ADCERN CCC(=O)C(C(C)=O)=S(C)C 238189750 573900647 /nfs/dbraw/zinc/90/06/47/573900647.db2.gz MQUZSZITAASICZ-UHFFFAOYSA-N 0 0 174.265 1.255 10 10 ADCERN Cc1c(C(C)(C)O)cc(O)c(O)c1C 258179009 573908565 /nfs/dbraw/zinc/90/85/65/573908565.db2.gz WKBBEZHXUZWIAZ-UHFFFAOYSA-N 0 0 196.246 1.942 10 10 ADCERN COc1cc(F)cc(CNO)c1O 258179028 573910484 /nfs/dbraw/zinc/91/04/84/573910484.db2.gz WKECDGLUIPOYLZ-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN Oc1c(F)ccc(C2(O)CC2)c1O 258179120 573912857 /nfs/dbraw/zinc/91/28/57/573912857.db2.gz WLXGEDSMRONKBA-UHFFFAOYSA-N 0 0 184.166 1.218 10 10 ADCERN Nc1ccc(CO[C@@H]2CCOC2)cc1 84686177 573913439 /nfs/dbraw/zinc/91/34/39/573913439.db2.gz WXVPFUVFNUPBHG-LLVKDONJSA-N 0 0 193.246 1.574 10 10 ADCERN CC(=O)[C@@]1(N=[N+]=[N-])CCCCC1=O 238185117 573916984 /nfs/dbraw/zinc/91/69/84/573916984.db2.gz ANNGLPNABPKCIU-QMMMGPOBSA-N 0 0 181.195 1.768 10 10 ADCERN CCc1cc(N(C)CO)ccc1OC 259008354 573920710 /nfs/dbraw/zinc/92/07/10/573920710.db2.gz ZWAHVGOFPHNWGX-UHFFFAOYSA-N 0 0 195.262 1.644 10 10 ADCERN [O-]c1cnn(Cc2ccccc2O)c1 257909310 573933052 /nfs/dbraw/zinc/93/30/52/573933052.db2.gz IUGHZBGBPWOYGH-UHFFFAOYSA-N 0 0 190.202 1.343 10 10 ADCERN CC1(C)C(=O)C(=O)[C@]2(C)CC[C@@H]12 238215178 573940020 /nfs/dbraw/zinc/94/00/20/573940020.db2.gz ICEFTXJVQKAIMN-QUBYGPBYSA-N 0 0 166.220 1.581 10 10 ADCERN Cc1nc(SCCCN=[N+]=[N-])n[nH]1 42416469 573945460 /nfs/dbraw/zinc/94/54/60/573945460.db2.gz GOPGDJSTUSKVIY-UHFFFAOYSA-N 0 0 198.255 1.906 10 10 ADCERN CCCC1CC(=O)C(=O)C1 238203160 573945552 /nfs/dbraw/zinc/94/55/52/573945552.db2.gz LRQSWLSIYNBDIH-UHFFFAOYSA-N 0 0 140.182 1.335 10 10 ADCERN Cc1nc(SCCN=[N+]=[N-])n[nH]1 42416468 573945634 /nfs/dbraw/zinc/94/56/34/573945634.db2.gz ZNRZGJFZQJAEJE-UHFFFAOYSA-N 0 0 184.228 1.516 10 10 ADCERN CC(C)C(=O)c1ccc(O)c(O)c1O 238204376 573947446 /nfs/dbraw/zinc/94/74/46/573947446.db2.gz DUQWUMWYBGYJFS-UHFFFAOYSA-N 0 0 196.202 1.642 10 10 ADCERN C[C@@]1(c2c(O)cccc2O)CCC[NH2+]1 258186744 573947259 /nfs/dbraw/zinc/94/72/59/573947259.db2.gz WXZQRCQUWRBTEM-NSHDSACASA-N 0 0 193.246 1.696 10 10 ADCERN [NH3+]Cc1c([O-])c(Cl)cc(F)c1F 258186990 573951271 /nfs/dbraw/zinc/95/12/71/573951271.db2.gz XBQBOTOWJKGCPV-UHFFFAOYSA-N 0 0 193.580 1.783 10 10 ADCERN CC1(C)C(=O)C(=O)[C@]2(C)C=C[C@@H]12 238210746 573954719 /nfs/dbraw/zinc/95/47/19/573954719.db2.gz BFADITIBMYCZHO-QUBYGPBYSA-N 0 0 164.204 1.357 10 10 ADCERN C/N=N/[C@H](N)C(C)C 104152608 573957371 /nfs/dbraw/zinc/95/73/71/573957371.db2.gz CCMHRQATJQJULZ-DESAVFHASA-N 0 0 115.180 1.009 10 10 ADCERN CC1(C)[C@@H]2CC[C@@]1(F)C(=O)C2=O 238217193 573962526 /nfs/dbraw/zinc/96/25/26/573962526.db2.gz DTEAKRKFSHNGNG-MLUIRONXSA-N 0 0 170.183 1.283 10 10 ADCERN C[C@@H](O)Cc1cc(O)c(O)c(F)c1 258191986 573967517 /nfs/dbraw/zinc/96/75/17/573967517.db2.gz XMTSXSJBYJMWAB-RXMQYKEDSA-N 0 0 186.182 1.160 10 10 ADCERN CC1(C)C(=O)C(=O)C2=CC[C@H]1C2 238218335 573967580 /nfs/dbraw/zinc/96/75/80/573967580.db2.gz AUKAPCRHYLYAEO-BQBZGAKWSA-N 0 0 164.204 1.357 10 10 ADCERN CC(C)[C@H]1CCCCC(=O)C1=O 238229955 573975819 /nfs/dbraw/zinc/97/58/19/573975819.db2.gz BXJQMKSQHAPVEW-MRVPVSSYSA-N 0 0 168.236 1.971 10 10 ADCERN Oc1ccc([C@@H]2NCCS2)cc1O 87602295 573975869 /nfs/dbraw/zinc/97/58/69/573975869.db2.gz JGMIDXXKFJSVGH-SECBINFHSA-N 0 0 197.259 1.433 10 10 ADCERN CC1(C)C(=O)C(=O)[C@@]2(C)CC[C@H]12 238229668 573975895 /nfs/dbraw/zinc/97/58/95/573975895.db2.gz ICEFTXJVQKAIMN-LDWIPMOCSA-N 0 0 166.220 1.581 10 10 ADCERN CCC(CC)=C1SC(N)=NC1=O 238221271 573977995 /nfs/dbraw/zinc/97/79/95/573977995.db2.gz KBWSNLBZULUODX-UHFFFAOYSA-N 0 0 184.264 1.649 10 10 ADCERN C[C@H]([NH3+])c1cc(F)cc(F)c1[O-] 104405188 573978093 /nfs/dbraw/zinc/97/80/93/573978093.db2.gz KQTCENUBEJTCLA-BYPYZUCNSA-N 0 0 173.162 1.690 10 10 ADCERN CCC1(C)CC(=O)C(=O)C1 238221835 573978339 /nfs/dbraw/zinc/97/83/39/573978339.db2.gz YHBYDAMECPWEOZ-UHFFFAOYSA-N 0 0 140.182 1.335 10 10 ADCERN CC1(C)C(=O)C(=O)[C@@]2(C)C=C[C@H]12 238224381 573983448 /nfs/dbraw/zinc/98/34/48/573983448.db2.gz BFADITIBMYCZHO-LDWIPMOCSA-N 0 0 164.204 1.357 10 10 ADCERN CC1(C)C(=O)C(=O)[C@]2(C)C=C[C@H]12 238224340 573983717 /nfs/dbraw/zinc/98/37/17/573983717.db2.gz BFADITIBMYCZHO-LHLIQPBNSA-N 0 0 164.204 1.357 10 10 ADCERN C[C@@H]([NH3+])c1cccc(CC(=O)[O-])c1O 104452650 573986020 /nfs/dbraw/zinc/98/60/20/573986020.db2.gz NKCUHRZXPZVZEU-ZCFIWIBFSA-N 0 0 195.218 1.039 10 10 ADCERN COc1cc([C@@H]2CC[NH2+]2)c(O)cc1C 104460507 573987145 /nfs/dbraw/zinc/98/71/45/573987145.db2.gz GZYABYYOFCCTSR-VIFPVBQESA-N 0 0 193.246 1.744 10 10 ADCERN CONCc1ccc(C)c(OC)c1O 258196403 573989684 /nfs/dbraw/zinc/98/96/84/573989684.db2.gz XVPATSXALSABQK-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN C[C@H](CO)CSc1nccs1 85138237 573990477 /nfs/dbraw/zinc/99/04/77/573990477.db2.gz CYHYWIVGDNCWOU-ZCFIWIBFSA-N 0 0 189.305 1.864 10 10 ADCERN Oc1ccc(-c2ncc[nH]2)c(O)c1O 104467762 573990811 /nfs/dbraw/zinc/99/08/11/573990811.db2.gz GSBOKVDSCNCLME-UHFFFAOYSA-N 0 0 192.174 1.194 10 10 ADCERN Oc1ccc(-c2ncc[nH]2)cc1O 104467750 573992471 /nfs/dbraw/zinc/99/24/71/573992471.db2.gz ZYWUQNAJSOQSMK-UHFFFAOYSA-N 0 0 176.175 1.488 10 10 ADCERN Cn1ccnc1-c1cccc(O)c1O 104463564 573993036 /nfs/dbraw/zinc/99/30/36/573993036.db2.gz UYEGGWNJCNQONS-UHFFFAOYSA-N 0 0 190.202 1.498 10 10 ADCERN C[C@]([NH3+])(CC(=O)[O-])c1ccccc1O 104477073 574000758 /nfs/dbraw/zinc/00/07/58/574000758.db2.gz LHHUOMPJAWCFOJ-JTQLQIEISA-N 0 0 195.218 1.041 10 10 ADCERN C/N=N/c1ccc(N)cc1N 197875378 574002867 /nfs/dbraw/zinc/00/28/67/574002867.db2.gz HGZVWLANKRTYKJ-ZHACJKMWSA-N 0 0 150.185 1.565 10 10 ADCERN CONCc1c(O)ccc2c1CCC2 258201055 574004195 /nfs/dbraw/zinc/00/41/95/574004195.db2.gz YJABORPRKAEFCB-UHFFFAOYSA-N 0 0 193.246 1.532 10 10 ADCERN ONCc1cc2c(cc1O)CCCC2 258201045 574005004 /nfs/dbraw/zinc/00/50/04/574005004.db2.gz YINXMILYKCWNOV-UHFFFAOYSA-N 0 0 193.246 1.750 10 10 ADCERN Cc1c(C[C@H](C)O)cc(O)c(O)c1C 258203194 574009507 /nfs/dbraw/zinc/00/95/07/574009507.db2.gz YPQJPRCTVUDJAS-LURJTMIESA-N 0 0 196.246 1.638 10 10 ADCERN Cc1c(C[C@@H](C)O)cc(O)c(O)c1C 258203198 574009930 /nfs/dbraw/zinc/00/99/30/574009930.db2.gz YPQJPRCTVUDJAS-ZCFIWIBFSA-N 0 0 196.246 1.638 10 10 ADCERN COC(=O)C(C=O)=CC(C)C 111351320 574011916 /nfs/dbraw/zinc/01/19/16/574011916.db2.gz FTXSRGLQMZZFQL-FNORWQNLSA-N 0 0 156.181 1.568 10 10 ADCERN CN(C)c1ccc2c(c1)C(=O)CCO2 104498542 574013217 /nfs/dbraw/zinc/01/32/17/574013217.db2.gz IKYVXBQTFFTRDI-UHFFFAOYSA-N 0 0 191.230 1.718 10 10 ADCERN Oc1ccc([C@H](O)C(F)F)cc1O 87687752 574013436 /nfs/dbraw/zinc/01/34/36/574013436.db2.gz JTIKNJRZJCCKNA-ZETCQYMHSA-N 0 0 190.145 1.396 10 10 ADCERN CCC[C@@H]([NH3+])c1cc(N)c(F)cc1O 104507364 574019592 /nfs/dbraw/zinc/01/95/92/574019592.db2.gz WENJZPGLRRYMPB-MRVPVSSYSA-N 0 0 198.241 1.913 10 10 ADCERN CC(C)[C@@H]([NH3+])c1c(F)ccc(N)c1O 104506028 574019675 /nfs/dbraw/zinc/01/96/75/574019675.db2.gz VPTXRNNFVMSOIQ-SECBINFHSA-N 0 0 198.241 1.769 10 10 ADCERN C[C@@H]([NH3+])c1cc(N)cc(F)c1O 104507868 574019694 /nfs/dbraw/zinc/01/96/94/574019694.db2.gz CKWDMWGNZVWGDL-SCSAIBSYSA-N 0 0 170.187 1.133 10 10 ADCERN C[C@@H]([NH3+])c1c(F)ccc(N)c1O 104506634 574019800 /nfs/dbraw/zinc/01/98/00/574019800.db2.gz JKNMYDWGRKWQGK-SCSAIBSYSA-N 0 0 170.187 1.133 10 10 ADCERN O=C1C(=O)[C@H]2CC=C1CCC2 111458527 574019883 /nfs/dbraw/zinc/01/98/83/574019883.db2.gz NWSZNFOIAPGEPV-RNFRBKRXSA-N 0 0 150.177 1.111 10 10 ADCERN Nc1cc([C@H]([NH3+])C2CC2)c(O)cc1F 104507908 574020268 /nfs/dbraw/zinc/02/02/68/574020268.db2.gz XZZLZLLBUKDQDR-SNVBAGLBSA-N 0 0 196.225 1.523 10 10 ADCERN CC[C@@H]([NH3+])c1c(F)ccc(OC)c1O 104516510 574021570 /nfs/dbraw/zinc/02/15/70/574021570.db2.gz KWTLGMJVRYYBIX-SSDOTTSWSA-N 0 0 199.225 1.950 10 10 ADCERN C[C@@H]([NH3+])c1cc(F)c(F)c(F)c1[O-] 104512398 574022503 /nfs/dbraw/zinc/02/25/03/574022503.db2.gz ZCJRGOOLOZHXJG-GSVOUGTGSA-N 0 0 191.152 1.829 10 10 ADCERN C[C@@H]([NH3+])c1cccc([S-])c1O 104513580 574022897 /nfs/dbraw/zinc/02/28/97/574022897.db2.gz SDEKQKXIGFEWMZ-RXMQYKEDSA-N 0 0 169.249 1.701 10 10 ADCERN CC(C)N(O)Cc1ccccc1O 143791843 574032497 /nfs/dbraw/zinc/03/24/97/574032497.db2.gz YXDDYIOQHNUSHX-UHFFFAOYSA-N 0 0 181.235 1.992 10 10 ADCERN C[C@@H](CC(N)=O)c1ccc(O)c(O)c1 143811786 574032385 /nfs/dbraw/zinc/03/23/85/574032385.db2.gz BOTXCKUWUDLGKA-LURJTMIESA-N 0 0 195.218 1.077 10 10 ADCERN c1csc(SCc2nc[nH]n2)n1 1188660320 761581889 /nfs/dbraw/zinc/58/18/89/761581889.db2.gz LTJHSBDOUMOISH-UHFFFAOYSA-N 0 0 198.276 1.554 10 10 ADCERN COC(=O)NCc1cccc(C)c1O 1193934290 761653548 /nfs/dbraw/zinc/65/35/48/761653548.db2.gz WVQSOBIXBHLNOP-UHFFFAOYSA-N 0 0 195.218 1.557 10 10 ADCERN OCCCc1cccc(O)c1O 44396239 560085327 /nfs/dbraw/zinc/08/53/27/560085327.db2.gz SZGDLYGGRGFSLD-UHFFFAOYSA-N 0 0 168.192 1.023 10 10 biogenic,in-vitro ADCERN Oc1cc(O)c(O)c(Cl)c1 896100 560178871 /nfs/dbraw/zinc/17/88/71/560178871.db2.gz GVZRJQSQNLOFNR-UHFFFAOYSA-N 0 0 160.556 1.457 10 10 in-vitro ADCERN Nc1ccc2c(O)c(O)ccc2c1 2016153 560185708 /nfs/dbraw/zinc/18/57/08/560185708.db2.gz YFHXZMIBCZEDPJ-UHFFFAOYSA-N 0 0 175.187 1.833 10 10 in-vitro ADCERN OCc1ccc2ccc(O)c(O)c2c1 4655015 560199402 /nfs/dbraw/zinc/19/94/02/560199402.db2.gz WJAGQFGIDQJIGK-UHFFFAOYSA-N 0 0 190.198 1.743 10 10 in-vitro ADCERN Cc1cc2c(O)c(O)ccc2[nH]c1=O 6522154 560205973 /nfs/dbraw/zinc/20/59/73/560205973.db2.gz IYHQVDIUZANYNW-UHFFFAOYSA-N 0 0 191.186 1.248 10 10 in-vitro ADCERN C[C@@H]1Cc2ccc(O)c(O)c2C(=O)O1 13459832 560216901 /nfs/dbraw/zinc/21/69/01/560216901.db2.gz NNADFONXCWKMRA-RXMQYKEDSA-N 0 0 194.186 1.199 10 10 biogenic,in-vitro ADCERN COc1c(O)cc(C)c(O)c1O 13507348 560217725 /nfs/dbraw/zinc/21/77/25/560217725.db2.gz FBRSHCVRTNPNES-UHFFFAOYSA-N 0 0 170.164 1.120 10 10 in-vitro ADCERN C[NH+](C)Cc1ccc(C(=O)[O-])cc1O 108374047 1169145505 /nfs/dbraw/zinc/14/55/05/1169145505.db2.gz WGNYZUOVPZXCRC-UHFFFAOYSA-N 0 0 195.218 1.152 10 10 ADCERN COC(=O)C(C=O)c1ccccc1 141309598 1169203397 /nfs/dbraw/zinc/20/33/97/1169203397.db2.gz GOCBVHULKMGJSR-CLFYSBASSA-N 0 0 178.187 1.759 10 10 ADCERN Cc1nnc(-c2cccc(O)c2O)o1 307201741 1169506427 /nfs/dbraw/zinc/50/64/27/1169506427.db2.gz CZHSUSMZAKMNRO-UHFFFAOYSA-N 0 0 192.174 1.456 10 10 ADCERN COC(=O)N(C)Cc1ccccc1O 383753714 1169605187 /nfs/dbraw/zinc/60/51/87/1169605187.db2.gz QKOAMZRQCTXNFJ-UHFFFAOYSA-N 0 0 195.218 1.590 10 10 ADCERN CCC(=O)NCc1cccc(O)c1O 1349076901 1170508842 /nfs/dbraw/zinc/50/88/42/1170508842.db2.gz AEQQGRRNNUVUQA-UHFFFAOYSA-N 0 0 195.218 1.124 10 10 ADCERN CCC(=O)NCc1cc(O)ccc1O 1455347456 1170573344 /nfs/dbraw/zinc/57/33/44/1170573344.db2.gz LTTPJPAQFSLZHF-UHFFFAOYSA-N 0 0 195.218 1.124 10 10 ADCERN CC(=O)NCc1c(O)cccc1F 1596906288 1170772350 /nfs/dbraw/zinc/77/23/50/1170772350.db2.gz BMICWTHNFZDFMO-UHFFFAOYSA-N 0 0 183.182 1.167 10 10 ADCERN CCC(=O)NCc1c(O)cccc1O 1635843472 1170850428 /nfs/dbraw/zinc/85/04/28/1170850428.db2.gz UKPSNXYCLQYSCG-UHFFFAOYSA-N 0 0 195.218 1.124 10 10 ADCERN C=C=CCNC(=O)C1=CC(=O)CS1 1637465384 1170855817 /nfs/dbraw/zinc/85/58/17/1170855817.db2.gz PSFCDEHLSXNZHQ-UHFFFAOYSA-N 0 0 195.243 1.525 10 10 ADCERN O=C1C=C(C(=O)N2CC=CC2)SC1 1642168232 1170864672 /nfs/dbraw/zinc/86/46/72/1170864672.db2.gz YFLVYVUWTHRBQR-UHFFFAOYSA-N 0 0 195.243 1.466 10 10 ADCERN CCc1ccc(OC)c(O)c1[C@@H](C)[NH3+] 213865684 571679277 /nfs/dbraw/zinc/67/92/77/571679277.db2.gz AWWVLLLLVDIRDY-SSDOTTSWSA-N 0 0 195.262 1.983 10 10 ADCERN CCc1cc(C[NH2+]C)c(O)c(OC)c1 213866058 571677666 /nfs/dbraw/zinc/67/76/66/571677666.db2.gz DCHKXDGRACSBIJ-UHFFFAOYSA-N 0 0 195.262 1.683 10 10 ADCERN C[NH2+]Cc1c(O)cccc1OC(C)C 213867333 571677504 /nfs/dbraw/zinc/67/75/04/571677504.db2.gz ALNDXTZNOUYHGQ-UHFFFAOYSA-N 0 0 195.262 1.899 10 10 ADCERN COc1ccc(C(C)C)c(C[NH3+])c1O 213865428 571677622 /nfs/dbraw/zinc/67/76/22/571677622.db2.gz LESUXZMXIHGDOQ-UHFFFAOYSA-N 0 0 195.262 1.983 10 10 ADCERN CC(C)c1ccc([C@@H]([NH3+])CO)c(O)c1 213868360 571678052 /nfs/dbraw/zinc/67/80/52/571678052.db2.gz VFZXZPRGJWAOSY-JTQLQIEISA-N 0 0 195.262 1.508 10 10 ADCERN CCc1ccc(OC)c(O)c1[C@H](C)[NH3+] 213865739 571678352 /nfs/dbraw/zinc/67/83/52/571678352.db2.gz AWWVLLLLVDIRDY-ZETCQYMHSA-N 0 0 195.262 1.983 10 10 ADCERN CC(C)c1ccc([C@H]([NH3+])CO)c(O)c1 213868311 571678425 /nfs/dbraw/zinc/67/84/25/571678425.db2.gz VFZXZPRGJWAOSY-SNVBAGLBSA-N 0 0 195.262 1.508 10 10 ADCERN C[NH2+]Cc1c(C)cc(OC)c(C)c1O 213866980 571678669 /nfs/dbraw/zinc/67/86/69/571678669.db2.gz RHXSGDASCLGKSW-UHFFFAOYSA-N 0 0 195.262 1.737 10 10 ADCERN Cc1ccc(CO)c(O)c1C[NH+](C)C 213870419 571681344 /nfs/dbraw/zinc/68/13/44/571681344.db2.gz CXCZEKFSSJLBAC-UHFFFAOYSA-N 0 0 195.262 1.255 10 10 ADCERN Cc1cc(CO)cc(C[NH+](C)C)c1O 213870580 571681819 /nfs/dbraw/zinc/68/18/19/571681819.db2.gz PDEMRWVPISQLNY-UHFFFAOYSA-N 0 0 195.262 1.255 10 10 ADCERN Cc1cc(O)c2c(=O)c(O)ccc-2o1 199140 571683976 /nfs/dbraw/zinc/68/39/76/571683976.db2.gz AVOHNZXRDPSFMI-UHFFFAOYSA-N 0 0 192.170 1.513 10 10 ADCERN CC[C@@H](O)COc1ccc(N)cc1 38055878 571708406 /nfs/dbraw/zinc/70/84/06/571708406.db2.gz PDILQYWINXKACB-SECBINFHSA-N 0 0 181.235 1.419 10 10 ADCERN CC[C@H](O)COc1ccc(N)cc1 38055877 571709286 /nfs/dbraw/zinc/70/92/86/571709286.db2.gz PDILQYWINXKACB-VIFPVBQESA-N 0 0 181.235 1.419 10 10 ADCERN NC(=O)C(C=O)c1ccccc1 116710467 571722238 /nfs/dbraw/zinc/72/22/38/571722238.db2.gz SWBPHQKGPHEFLH-SOFGYWHQSA-N 0 0 163.176 1.071 10 10 ADCERN CONCc1cccc(OC)c1O 134242652 571718954 /nfs/dbraw/zinc/71/89/54/571718954.db2.gz MBIRJGMOJXAYHJ-UHFFFAOYSA-N 0 0 183.207 1.052 10 10 ADCERN CC(C)(O)Cc1ccc(N)cc1 116702438 571722510 /nfs/dbraw/zinc/72/25/10/571722510.db2.gz CZJUSPUDPDKFAV-UHFFFAOYSA-N 0 0 165.236 1.582 10 10 ADCERN NC(=O)N=NC1CCCCC1 687798635 571725786 /nfs/dbraw/zinc/72/57/86/571725786.db2.gz MUKQJENXBTUKMQ-UHFFFAOYSA-N 0 0 155.201 1.850 10 10 ADCERN C[NH2+]Cc1ccc2ncoc2c1[O-] 214174023 571727001 /nfs/dbraw/zinc/72/70/01/571727001.db2.gz DYXXOPIJGZUWFG-UHFFFAOYSA-N 0 0 178.191 1.253 10 10 ADCERN C[C@H]([NH3+])c1ccc2ncoc2c1[O-] 214176738 571727934 /nfs/dbraw/zinc/72/79/34/571727934.db2.gz UDUSGFXKQDHRMW-YFKPBYRVSA-N 0 0 178.191 1.553 10 10 ADCERN C[C@@H]([NH3+])c1ccc2ncoc2c1[O-] 214176798 571728392 /nfs/dbraw/zinc/72/83/92/571728392.db2.gz UDUSGFXKQDHRMW-RXMQYKEDSA-N 0 0 178.191 1.553 10 10 ADCERN C[C@@H]([NH3+])c1ccc2ocnc2c1[O-] 214176656 571728679 /nfs/dbraw/zinc/72/86/79/571728679.db2.gz DUVDRBQCLNSIBG-RXMQYKEDSA-N 0 0 178.191 1.553 10 10 ADCERN Cc1nc2ccc(C[NH3+])c([O-])c2o1 214177034 571728778 /nfs/dbraw/zinc/72/87/78/571728778.db2.gz YGXOMPOJQRSQNJ-UHFFFAOYSA-N 0 0 178.191 1.301 10 10 ADCERN C[NH2+]Cc1ccc2ocnc2c1[O-] 214173933 571728818 /nfs/dbraw/zinc/72/88/18/571728818.db2.gz ZPRWJEQSJWNNJF-UHFFFAOYSA-N 0 0 178.191 1.253 10 10 ADCERN C[C@H]([NH3+])c1ccc2ocnc2c1[O-] 214176604 571729268 /nfs/dbraw/zinc/72/92/68/571729268.db2.gz DUVDRBQCLNSIBG-YFKPBYRVSA-N 0 0 178.191 1.553 10 10 ADCERN Oc1cccc2c1CNC(=S)N2 214242593 571738456 /nfs/dbraw/zinc/73/84/56/571738456.db2.gz TYRGKKYFXVIFII-UHFFFAOYSA-N 0 0 180.232 1.192 10 10 ADCERN Oc1cccc2c1CNC(=S)O2 214265267 571741671 /nfs/dbraw/zinc/74/16/71/571741671.db2.gz SMXDZPWHPRMBFE-UHFFFAOYSA-N 0 0 181.216 1.159 10 10 ADCERN CC(C)[C@@H]1CC[C@H](C)C(=O)C1=O 899451 571742721 /nfs/dbraw/zinc/74/27/21/571742721.db2.gz DIDQHWMZIHCWQH-YUMQZZPRSA-N 0 0 168.236 1.827 10 10 ADCERN CCc1cc(CNO)c(O)cc1O 214328142 571747465 /nfs/dbraw/zinc/74/74/65/571747465.db2.gz IKHAWPRKDUHEQH-UHFFFAOYSA-N 0 0 183.207 1.139 10 10 ADCERN Cc1cc(CN(C)O)c(O)cc1O 214327554 571748967 /nfs/dbraw/zinc/74/89/67/571748967.db2.gz NODDNXKYCJZSKE-UHFFFAOYSA-N 0 0 183.207 1.227 10 10 ADCERN C[C@@H](CO)c1ccc(O)c(O)c1 15113219 571757615 /nfs/dbraw/zinc/75/76/15/571757615.db2.gz BJVPMLXHUPSDMO-LURJTMIESA-N 0 0 168.192 1.194 10 10 ADCERN C[C@H](CO)c1ccc(O)c(O)c1 15113221 571758056 /nfs/dbraw/zinc/75/80/56/571758056.db2.gz BJVPMLXHUPSDMO-ZCFIWIBFSA-N 0 0 168.192 1.194 10 10 ADCERN O=c1[nH]c2cc(Cl)ccc2oc1=O 26641558 571768558 /nfs/dbraw/zinc/76/85/58/571768558.db2.gz HDZOJOPVDZEEMG-UHFFFAOYSA-N 0 0 197.577 1.135 10 10 ADCERN CC(=O)C(=O)[C@H](C)C(C)(C)C 196088597 571771679 /nfs/dbraw/zinc/77/16/79/571771679.db2.gz XOSMNMDVLNIJDS-LURJTMIESA-N 0 0 156.225 1.827 10 10 ADCERN CC(=O)C(=O)[C@@H](C)C(C)(C)C 196088610 571772774 /nfs/dbraw/zinc/77/27/74/571772774.db2.gz XOSMNMDVLNIJDS-ZCFIWIBFSA-N 0 0 156.225 1.827 10 10 ADCERN Cc1c(O)c(O)cc2[nH]ccc12 26650261 571773132 /nfs/dbraw/zinc/77/31/32/571773132.db2.gz IVHNMMXKIUWNFF-UHFFFAOYSA-N 0 0 163.176 1.888 10 10 ADCERN Cc1c(O)c(O)cc2cc[nH]c12 26663647 571773208 /nfs/dbraw/zinc/77/32/08/571773208.db2.gz YCBKUMJFPOCXEZ-UHFFFAOYSA-N 0 0 163.176 1.888 10 10 ADCERN NC(=O)N=Nc1ccc(N)cc1 333682128 571773237 /nfs/dbraw/zinc/77/32/37/571773237.db2.gz REYKSJZHXFCZQQ-UHFFFAOYSA-N 0 0 164.168 1.431 10 10 ADCERN CC(=O)C(=O)c1ccc(O)cc1 1562453 571774799 /nfs/dbraw/zinc/77/47/99/571774799.db2.gz PQRIZEYPOXNMDQ-UHFFFAOYSA-N 0 0 164.160 1.164 10 10 ADCERN O=C1C[C@H]2CCCC[C@H]2C1=O 1615489 571777970 /nfs/dbraw/zinc/77/79/70/571777970.db2.gz VYSBGFRPFIPZJT-RNFRBKRXSA-N 0 0 152.193 1.335 10 10 ADCERN COC(=O)C(C=O)Cc1ccccc1 142830687 571780612 /nfs/dbraw/zinc/78/06/12/571780612.db2.gz GSEAWBXOZLYRQE-NTMALXAHSA-N 0 0 192.214 1.844 10 10 ADCERN CCC(=O)NCc1cc(N)ccc1O 37504184 571782713 /nfs/dbraw/zinc/78/27/13/571782713.db2.gz GRFWCFTZUJYFAE-UHFFFAOYSA-N 0 0 194.234 1.001 10 10 ADCERN Nc1ccc(CCc2c[nH]cn2)cc1 140136940 571787086 /nfs/dbraw/zinc/78/70/86/571787086.db2.gz NLPHTQCTIJOMNA-UHFFFAOYSA-N 0 0 187.246 1.777 10 10 ADCERN CC(=O)C1=CSCC1=O 2037219 571789800 /nfs/dbraw/zinc/78/98/00/571789800.db2.gz AJDBMHRSQPGEOV-UHFFFAOYSA-N 0 0 142.179 1.656 10 10 ADCERN COc1ccc(C[NH3+])c([O-])c1Cl 214506151 571795018 /nfs/dbraw/zinc/79/50/18/571795018.db2.gz HLQJAHJUZKMYPT-UHFFFAOYSA-N 0 0 187.626 1.513 10 10 ADCERN Cc1cc(O)c(CNO)c(Cl)c1 214505533 571795068 /nfs/dbraw/zinc/79/50/68/571795068.db2.gz GJUNLMGIPWCBCI-UHFFFAOYSA-N 0 0 187.626 1.833 10 10 ADCERN Oc1ccc2c(c1O)NCC2 116886618 571796291 /nfs/dbraw/zinc/79/62/91/571796291.db2.gz KALUNYWYOOPINF-UHFFFAOYSA-N 0 0 151.165 1.066 10 10 ADCERN Cc1ccc(Cl)c(CNO)c1O 214505686 571797797 /nfs/dbraw/zinc/79/77/97/571797797.db2.gz KDNAFJRHSQFICU-UHFFFAOYSA-N 0 0 187.626 1.833 10 10 ADCERN Oc1ccc2c(c1O)CCN2 116886250 571797809 /nfs/dbraw/zinc/79/78/09/571797809.db2.gz IDJJRQKPAFWMQH-UHFFFAOYSA-N 0 0 151.165 1.066 10 10 ADCERN Cc1ccc(O)c(CNO)c1Cl 214505613 571798060 /nfs/dbraw/zinc/79/80/60/571798060.db2.gz VFJMYXMUOWAWKW-UHFFFAOYSA-N 0 0 187.626 1.833 10 10 ADCERN CC[C@H](O)c1ccc(O)c(O)c1 3612749 571813233 /nfs/dbraw/zinc/81/32/33/571813233.db2.gz VLWNCJPMUMKUMF-ZETCQYMHSA-N 0 0 168.192 1.541 10 10 ADCERN CC[C@@H](O)c1ccc(O)c(O)c1 3612751 571814429 /nfs/dbraw/zinc/81/44/29/571814429.db2.gz VLWNCJPMUMKUMF-SSDOTTSWSA-N 0 0 168.192 1.541 10 10 ADCERN CN(C)/N=N/c1ccc(O)cc1 3644787 571816543 /nfs/dbraw/zinc/81/65/43/571816543.db2.gz XPWWDNTYZOVORS-MDZDMXLPSA-N 0 0 165.196 1.953 10 10 ADCERN Cc1c(O)ccc(O)c1O 3644804 571818163 /nfs/dbraw/zinc/81/81/63/571818163.db2.gz WPFZLGOGWVNEID-UHFFFAOYSA-N 0 0 140.138 1.112 10 10 ADCERN CC(C)[C@H]1CC[C@H](C)C(=O)C1=O 4098379 571821673 /nfs/dbraw/zinc/82/16/73/571821673.db2.gz DIDQHWMZIHCWQH-JGVFFNPUSA-N 0 0 168.236 1.827 10 10 ADCERN CCCCOC(=O)C(C)C=O 113294572 571825112 /nfs/dbraw/zinc/82/51/12/571825112.db2.gz LDNQJFRHFLTAHA-SREVYHEPSA-N 0 0 158.197 1.792 10 10 ADCERN O=C1C(=O)C2CC3CC(CC1C3)C2 4569126 571826166 /nfs/dbraw/zinc/82/61/66/571826166.db2.gz DQMDAWTWJJCKHT-UHFFFAOYSA-N 0 0 178.231 1.581 10 10 ADCERN C[C@H](c1ccccc1O)N(C)C(N)=O 38089797 571829781 /nfs/dbraw/zinc/82/97/81/571829781.db2.gz WAGRYTLHHKCSQI-SSDOTTSWSA-N 0 0 194.234 1.464 10 10 ADCERN C[C@@H](c1ccccc1O)N(C)C(N)=O 38089796 571832012 /nfs/dbraw/zinc/83/20/12/571832012.db2.gz WAGRYTLHHKCSQI-ZETCQYMHSA-N 0 0 194.234 1.464 10 10 ADCERN C[C@@H]1Cc2cc(O)c(O)cc2C=N1 38173870 571833095 /nfs/dbraw/zinc/83/30/95/571833095.db2.gz VCJDVPRKYCNNOU-ZCFIWIBFSA-N 0 0 177.203 1.461 10 10 ADCERN C[C@H]1Cc2cc(O)c(O)cc2C=N1 38173872 571834764 /nfs/dbraw/zinc/83/47/64/571834764.db2.gz VCJDVPRKYCNNOU-LURJTMIESA-N 0 0 177.203 1.461 10 10 ADCERN O=C1C[C@@H]2CCCC[C@@H]2C1=O 5566800 571840494 /nfs/dbraw/zinc/84/04/94/571840494.db2.gz VYSBGFRPFIPZJT-BQBZGAKWSA-N 0 0 152.193 1.335 10 10 ADCERN CC(=O)N1C[C@H](N=[N+]=[N-])[C@H](N=[N+]=[N-])C1 38301862 571841302 /nfs/dbraw/zinc/84/13/02/571841302.db2.gz GLALFYDUOUWMJH-OLQVQODUSA-N 0 0 195.186 1.206 10 10 ADCERN Oc1cccc(Cn2ccnc2)c1O 38312635 571843391 /nfs/dbraw/zinc/84/33/91/571843391.db2.gz FQBZLMXHTJDUIV-UHFFFAOYSA-N 0 0 190.202 1.343 10 10 ADCERN CC1=N[C@H](c2ccccc2O)N(C)O1 38325167 571844227 /nfs/dbraw/zinc/84/42/27/571844227.db2.gz IOLNTQUWYVYKDV-JTQLQIEISA-N 0 0 192.218 1.686 10 10 ADCERN CC1=N[C@@H](c2ccccc2O)N(C)O1 38325168 571844481 /nfs/dbraw/zinc/84/44/81/571844481.db2.gz IOLNTQUWYVYKDV-SNVBAGLBSA-N 0 0 192.218 1.686 10 10 ADCERN N#[N+][N-]S(=O)(=O)c1ccc(N)cc1 38363562 571846621 /nfs/dbraw/zinc/84/66/21/571846621.db2.gz ACKFHCBVNGTLOT-UHFFFAOYSA-N 0 0 198.207 1.268 10 10 ADCERN OC1=CCSC1=S 38462369 571848423 /nfs/dbraw/zinc/84/84/23/571848423.db2.gz SLDJIJBLMRQKCE-UHFFFAOYSA-N 0 0 132.209 1.742 10 10 ADCERN CC1(C)CC(C)(C)C(=O)C1=O 5762116 571848769 /nfs/dbraw/zinc/84/87/69/571848769.db2.gz PSTFMALKVLSKOP-UHFFFAOYSA-N 0 0 154.209 1.581 10 10 ADCERN CCOC(=O)C=CN=[N+]=[N-] 5828240 571850349 /nfs/dbraw/zinc/85/03/49/571850349.db2.gz TVHAQPLDXOTSQI-ONEGZZNKSA-N 0 0 141.130 1.374 10 10 ADCERN Cc1cc(/N=N/N(C)C)no1 38522721 571850388 /nfs/dbraw/zinc/85/03/88/571850388.db2.gz ITMHRTLMHQAZNE-VQHVLOKHSA-N 0 0 154.173 1.543 10 10 ADCERN CN(C)/N=N/c1cccc(O)c1 5957212 571854567 /nfs/dbraw/zinc/85/45/67/571854567.db2.gz GRXDZXVRCJTTOU-MDZDMXLPSA-N 0 0 165.196 1.953 10 10 ADCERN C[C@H](O)Cc1ccc(O)c(O)c1 6020987 571855985 /nfs/dbraw/zinc/85/59/85/571855985.db2.gz DWGPKVSAWGQTPQ-LURJTMIESA-N 0 0 168.192 1.021 10 10 ADCERN C[C@H]1C(=O)C(=O)CC1(C)C 6037219 571856510 /nfs/dbraw/zinc/85/65/10/571856510.db2.gz YHJBEOWTWJHMFC-YFKPBYRVSA-N 0 0 140.182 1.191 10 10 ADCERN COC(=O)[C@@H](C)c1cccc(O)c1O 144428657 571856548 /nfs/dbraw/zinc/85/65/48/571856548.db2.gz JULWATUNPJIRCP-LURJTMIESA-N 0 0 196.202 1.374 10 10 ADCERN CCc1cc(O)c(O)c(CC)c1O 38846404 571857013 /nfs/dbraw/zinc/85/70/13/571857013.db2.gz ZIZXPXIQHRZGBS-UHFFFAOYSA-N 0 0 182.219 1.928 10 10 ADCERN CSc1cccc(O)c1O 6019891 571857059 /nfs/dbraw/zinc/85/70/59/571857059.db2.gz SKTUJGHAQHSAEC-UHFFFAOYSA-N 0 0 156.206 1.820 10 10 ADCERN C[C@@H]1C(=O)C(=O)CC1(C)C 6030462 571857135 /nfs/dbraw/zinc/85/71/35/571857135.db2.gz YHJBEOWTWJHMFC-RXMQYKEDSA-N 0 0 140.182 1.191 10 10 ADCERN C[C@@H](O)Cc1ccc(O)c(O)c1 6036806 571857524 /nfs/dbraw/zinc/85/75/24/571857524.db2.gz DWGPKVSAWGQTPQ-ZCFIWIBFSA-N 0 0 168.192 1.021 10 10 ADCERN COc1ccc(Cl)c(O)c1O 6018064 571858193 /nfs/dbraw/zinc/85/81/93/571858193.db2.gz BUZODUPRQZRQST-UHFFFAOYSA-N 0 0 174.583 1.760 10 10 ADCERN CCC(=O)c1ccsc1N 38886937 571860285 /nfs/dbraw/zinc/86/02/85/571860285.db2.gz OHNCULUAABZHAW-UHFFFAOYSA-N 0 0 155.222 1.923 10 10 ADCERN [N-]=[N+]=NCC1(CN=[N+]=[N-])CO1 38875261 571860367 /nfs/dbraw/zinc/86/03/67/571860367.db2.gz DIDMAOVVZJLTTO-UHFFFAOYSA-N 0 0 154.133 1.376 10 10 ADCERN COC(=O)C(C=O)=CC(C)C 111351323 571861715 /nfs/dbraw/zinc/86/17/15/571861715.db2.gz FTXSRGLQMZZFQL-ALCCZGGFSA-N 0 0 156.181 1.568 10 10 ADCERN COc1ccc(N(C)C)cc1C=O 138968659 571864475 /nfs/dbraw/zinc/86/44/75/571864475.db2.gz FMWSHAZVLNXXNE-UHFFFAOYSA-N 0 0 179.219 1.574 10 10 ADCERN C=C(N=[N+]=[N-])C1=NC1 138990364 571864946 /nfs/dbraw/zinc/86/49/46/571864946.db2.gz NRDITCIZPLSDIP-UHFFFAOYSA-N 0 0 108.104 1.265 10 10 ADCERN C[C@H]1C[C@@H](N=[N+]=[N-])N(C)C(=S)N1 139073438 571866486 /nfs/dbraw/zinc/86/64/86/571866486.db2.gz SCRZJFJMXYOTCP-WHFBIAKZSA-N 0 0 185.256 1.221 10 10 ADCERN C[C@H]1C[C@H](N=[N+]=[N-])N(C)C(=S)N1 139073223 571867347 /nfs/dbraw/zinc/86/73/47/571867347.db2.gz SCRZJFJMXYOTCP-CRCLSJGQSA-N 0 0 185.256 1.221 10 10 ADCERN C[C@@H]1C[C@H](N=[N+]=[N-])N(C)C(=S)N1 139073100 571867688 /nfs/dbraw/zinc/86/76/88/571867688.db2.gz SCRZJFJMXYOTCP-RFZPGFLSSA-N 0 0 185.256 1.221 10 10 ADCERN C[C@@H]1C[C@@H](N=[N+]=[N-])N(C)C(=S)N1 139073330 571868875 /nfs/dbraw/zinc/86/88/75/571868875.db2.gz SCRZJFJMXYOTCP-UHNVWZDZSA-N 0 0 185.256 1.221 10 10 ADCERN Oc1ccc(C[C@@H]2CCCO2)cc1O 39039188 571870233 /nfs/dbraw/zinc/87/02/33/571870233.db2.gz NCFVBMSISZSMQV-VIFPVBQESA-N 0 0 194.230 1.819 10 10 ADCERN Oc1ccc(C[C@H]2CCCO2)cc1O 39039189 571871123 /nfs/dbraw/zinc/87/11/23/571871123.db2.gz NCFVBMSISZSMQV-SECBINFHSA-N 0 0 194.230 1.819 10 10 ADCERN CC(=N)C(=O)c1ccccc1 196128374 571871356 /nfs/dbraw/zinc/87/13/56/571871356.db2.gz BHMLTIAYKIBGRK-UHFFFAOYSA-N 0 0 147.177 1.909 10 10 ADCERN O=[N+]([O-])/C=C\c1ccc(O)c(O)c1 14614095 571876803 /nfs/dbraw/zinc/87/68/03/571876803.db2.gz LLJASJHXECDHOM-ARJAWSKDSA-N 0 0 181.147 1.345 10 10 ADCERN [NH3+]C1(c2ccc3ocnc3c2[O-])CC1 214591155 571876843 /nfs/dbraw/zinc/87/68/43/571876843.db2.gz OXLWDYZCFGKJLG-UHFFFAOYSA-N 0 0 190.202 1.481 10 10 ADCERN [NH3+]C1(c2ccc3ncoc3c2[O-])CC1 214591229 571877788 /nfs/dbraw/zinc/87/77/88/571877788.db2.gz MDIPGXWZAIYAJB-UHFFFAOYSA-N 0 0 190.202 1.481 10 10 ADCERN CCC(=S)C=C(C)O 39068528 571878695 /nfs/dbraw/zinc/87/86/95/571878695.db2.gz HDTINKGIAAIMGZ-UHFFFAOYSA-N 0 0 130.212 1.745 10 10 ADCERN CC(=S)C(C)=C(C)O 39068494 571879762 /nfs/dbraw/zinc/87/97/62/571879762.db2.gz DYXGHLIPCVDWKL-SCSAIBSYSA-N 0 0 130.212 1.601 10 10 ADCERN CC(C)c1ncc(C=S)[nH]1 39103242 571887667 /nfs/dbraw/zinc/88/76/67/571887667.db2.gz XDVLZFFVDOQBKT-UHFFFAOYSA-N 0 0 154.238 1.881 10 10 ADCERN Cc1noc(C)c1/N=N/N(C)C 39113302 571892709 /nfs/dbraw/zinc/89/27/09/571892709.db2.gz HUXXDVJQGLIAOG-CSKARUKUSA-N 0 0 168.200 1.852 10 10 ADCERN CC(O)(CN=[N+]=[N-])CN=[N+]=[N-] 39116005 571893195 /nfs/dbraw/zinc/89/31/95/571893195.db2.gz PGPRWILBUBAQFZ-UHFFFAOYSA-N 0 0 156.149 1.358 10 10 ADCERN CN(C)N=Nc1nc[nH]c1Cl 39133290 571899521 /nfs/dbraw/zinc/89/95/21/571899521.db2.gz UCUDHQNYILULDU-MDZDMXLPSA-N 0 0 173.607 1.623 10 10 ADCERN CC(C)(C)[C@@H]1CCC(=O)C1=O 196398645 571895269 /nfs/dbraw/zinc/89/52/69/571895269.db2.gz DLPFYDIWYODPNS-ZCFIWIBFSA-N 0 0 154.209 1.581 10 10 ADCERN CC(C)(C)[C@H]1CCC(=O)C1=O 196398656 571895539 /nfs/dbraw/zinc/89/55/39/571895539.db2.gz DLPFYDIWYODPNS-LURJTMIESA-N 0 0 154.209 1.581 10 10 ADCERN Oc1cc(F)cc(Cl)c1O 39127924 571897866 /nfs/dbraw/zinc/89/78/66/571897866.db2.gz IQLRXFKHHUGYDC-UHFFFAOYSA-N 0 0 162.547 1.890 10 10 in-vitro ADCERN NC(=O)N=Nc1cccc([N+](=O)[O-])c1 687727725 571898014 /nfs/dbraw/zinc/89/80/14/571898014.db2.gz JRWUJACOWNQKIQ-UHFFFAOYSA-N 0 0 194.150 1.757 10 10 ADCERN N#[N+][N-]Cc1ccc2[nH]c(=O)oc2c1 39126496 571898301 /nfs/dbraw/zinc/89/83/01/571898301.db2.gz OQZLFLJDTGXIQX-UHFFFAOYSA-N 0 0 190.162 1.931 10 10 ADCERN S=C1C=Cc2[nH]c(=S)[nH]c21 39132968 571901568 /nfs/dbraw/zinc/90/15/68/571901568.db2.gz TWQWKLDIIYZKDO-UHFFFAOYSA-N 0 0 168.246 1.817 10 10 ADCERN NC(=O)N=Nc1ccc([N+](=O)[O-])cc1 687728718 571902502 /nfs/dbraw/zinc/90/25/02/571902502.db2.gz GEEPBCQBMSUFHR-UHFFFAOYSA-N 0 0 194.150 1.757 10 10 ADCERN CNc1cc2no[n+]([O-])c2cc1Cl 687728053 571902902 /nfs/dbraw/zinc/90/29/02/571902902.db2.gz ZGLOMRPQTWBDDG-UHFFFAOYSA-N 0 0 199.597 1.156 10 10 ADCERN CNc1cc2c(cc1Cl)no[n+]2[O-] 687728038 571903460 /nfs/dbraw/zinc/90/34/60/571903460.db2.gz QSORLJHJQASLTO-UHFFFAOYSA-N 0 0 199.597 1.156 10 10 ADCERN CCc1cc(O)c(O)c(O)c1 39218664 571912334 /nfs/dbraw/zinc/91/23/34/571912334.db2.gz DSWXMZCXENJPNA-UHFFFAOYSA-N 0 0 154.165 1.366 10 10 ADCERN CCOC(=O)c1sc(C)cc1O 39257440 571916609 /nfs/dbraw/zinc/91/66/09/571916609.db2.gz OXULGOQVCFFPQZ-UHFFFAOYSA-N 0 0 186.232 1.939 10 10 ADCERN CCC(=O)Oc1ccc(N)cc1 39240315 571915363 /nfs/dbraw/zinc/91/53/63/571915363.db2.gz XWWWWYHNBLRVPZ-UHFFFAOYSA-N 0 0 165.192 1.584 10 10 ADCERN COC(=O)C=C(C)N=[N+]=[N-] 39319391 571921581 /nfs/dbraw/zinc/92/15/81/571921581.db2.gz BHANTFZXBXWERG-ARJAWSKDSA-N 0 0 141.130 1.374 10 10 ADCERN CCOc1cc(C=O)cc(O)c1O 39372261 571924177 /nfs/dbraw/zinc/92/41/77/571924177.db2.gz OWZZRUPQHSLPPI-UHFFFAOYSA-N 0 0 182.175 1.309 10 10 ADCERN CCc1ccc(O)c(O)c1O 39348941 571925317 /nfs/dbraw/zinc/92/53/17/571925317.db2.gz LJLXJBBGIPYQDM-UHFFFAOYSA-N 0 0 154.165 1.366 10 10 ADCERN CCCCC(=O)C(=O)CC 39391838 571927102 /nfs/dbraw/zinc/92/71/02/571927102.db2.gz REBAXRATBNTKPT-UHFFFAOYSA-N 0 0 142.198 1.725 10 10 ADCERN O=C1c2ccccc2C(=O)C12CC2 39406515 571927226 /nfs/dbraw/zinc/92/72/26/571927226.db2.gz AESKXSMNWUJKND-UHFFFAOYSA-N 0 0 172.183 1.846 10 10 ADCERN CC1(C)C(=O)C(=O)C1(C)C 39408076 571927517 /nfs/dbraw/zinc/92/75/17/571927517.db2.gz MJPHOVOZASUQHP-UHFFFAOYSA-N 0 0 140.182 1.191 10 10 ADCERN CCN(C[C@H](C)O)c1ccc(N)cc1 79166822 571941557 /nfs/dbraw/zinc/94/15/57/571941557.db2.gz SQTVDLHYKBOORA-VIFPVBQESA-N 0 0 194.278 1.476 10 10 ADCERN CCN(C[C@@H](C)O)c1ccc(N)cc1 79166821 571941729 /nfs/dbraw/zinc/94/17/29/571941729.db2.gz SQTVDLHYKBOORA-SECBINFHSA-N 0 0 194.278 1.476 10 10 ADCERN [N-]=[N+]=NCC[C@@H](O)CN=[N+]=[N-] 214734868 571944552 /nfs/dbraw/zinc/94/45/52/571944552.db2.gz BKXNZCKVKVBCHT-SCSAIBSYSA-N 0 0 156.149 1.358 10 10 ADCERN Nc1ccc(N=C2C=NNC2=O)cc1 196403323 571945927 /nfs/dbraw/zinc/94/59/27/571945927.db2.gz QYMIYNPRCUUTQF-UHFFFAOYSA-N 0 0 188.190 1.515 10 10 ADCERN CC(=O)C(=O)c1ccccc1NC=O 196401268 571946580 /nfs/dbraw/zinc/94/65/80/571946580.db2.gz IEISRQCYQWNNMH-UHFFFAOYSA-N 0 0 191.186 1.027 10 10 ADCERN CC(C)OC(=O)C(C)C=O 140513908 571950161 /nfs/dbraw/zinc/95/01/61/571950161.db2.gz UVPMBIKKQYWCAN-GQCTYLIASA-N 0 0 144.170 1.400 10 10 ADCERN Nc1ccc(OCC2OCCO2)cc1 139509541 571951929 /nfs/dbraw/zinc/95/19/29/571951929.db2.gz SECFBHNTGCVMMC-UHFFFAOYSA-N 0 0 195.218 1.021 10 10 ADCERN Cc1ccc(O)c(CN(C)[N+](=O)[O-])c1 687751619 571952175 /nfs/dbraw/zinc/95/21/75/571952175.db2.gz XLZYIWYLPPRFKO-UHFFFAOYSA-N 0 0 196.206 1.324 10 10 ADCERN CCCc1cc(O)c(O)cc1O 139670751 571954799 /nfs/dbraw/zinc/95/47/99/571954799.db2.gz GRHJHXYLBCLEGK-UHFFFAOYSA-N 0 0 168.192 1.756 10 10 ADCERN Oc1ccc(Cc2ncc[nH]2)cc1O 40466246 571954991 /nfs/dbraw/zinc/95/49/91/571954991.db2.gz IEMBTLGKRWPRDN-UHFFFAOYSA-N 0 0 190.202 1.412 10 10 ADCERN Oc1ccc(-c2ncccn2)cc1O 40846244 571964846 /nfs/dbraw/zinc/96/48/46/571964846.db2.gz NQCLBZXFGRUVFO-UHFFFAOYSA-N 0 0 188.186 1.555 10 10 ADCERN C[C@H]1OCc2c(ccc(O)c2O)C1=O 40952225 571965853 /nfs/dbraw/zinc/96/58/53/571965853.db2.gz XMPDGGPOGJOFIJ-RXMQYKEDSA-N 0 0 194.186 1.199 10 10 ADCERN Cc1ccc(C)c2c1CC(=O)C2=O 32137556 571967489 /nfs/dbraw/zinc/96/74/89/571967489.db2.gz ODOYIBVFSDPLMO-UHFFFAOYSA-N 0 0 174.199 1.611 10 10 ADCERN CC(C)CC(=O)C(=O)c1ccccn1 219323701 571968372 /nfs/dbraw/zinc/96/83/72/571968372.db2.gz HVTKJQVKVZULKB-UHFFFAOYSA-N 0 0 191.230 1.880 10 10 ADCERN CC[S@@](=O)Cc1ccc(N)cc1 40965313 571967810 /nfs/dbraw/zinc/96/78/10/571967810.db2.gz QNYXIKXUKSTYEY-LBPRGKRZSA-N 0 0 183.276 1.537 10 10 ADCERN CC[S@](=O)Cc1ccc(N)cc1 40965316 571968346 /nfs/dbraw/zinc/96/83/46/571968346.db2.gz QNYXIKXUKSTYEY-GFCCVEGCSA-N 0 0 183.276 1.537 10 10 ADCERN CSc1ncc(NC(C)=O)s1 32156386 571970270 /nfs/dbraw/zinc/97/02/70/571970270.db2.gz JUAXQIMVUVQRDE-UHFFFAOYSA-N 0 0 188.277 1.823 10 10 ADCERN NC(=O)N=Nc1cccc(C(N)=O)c1 333920276 571978603 /nfs/dbraw/zinc/97/86/03/571978603.db2.gz FYMCICGEGWOUKR-UHFFFAOYSA-N 0 0 192.178 1.732 10 10 ADCERN C[NH+](C)Cc1cccc(C(=O)[O-])c1O 100693888 571980775 /nfs/dbraw/zinc/98/07/75/571980775.db2.gz DPXYVRFLTZBZGF-UHFFFAOYSA-N 0 0 195.218 1.152 10 10 ADCERN Cc1cc(O)c(Cl)c(O)c1O 13386356 571981626 /nfs/dbraw/zinc/98/16/26/571981626.db2.gz WVEZREQTDMAFNF-UHFFFAOYSA-N 0 0 174.583 1.765 10 10 ADCERN CC(=O)Oc1cccc(O)c1O 13376128 571982716 /nfs/dbraw/zinc/98/27/16/571982716.db2.gz CMDMZSWWXQSHAY-UHFFFAOYSA-N 0 0 168.148 1.023 10 10 ADCERN CC(=O)C(=O)c1ccnc(Cl)c1 238046229 571984218 /nfs/dbraw/zinc/98/42/18/571984218.db2.gz HOTKBRACZHXVNX-UHFFFAOYSA-N 0 0 183.594 1.507 10 10 ADCERN N#[N+][N-]S(=O)(=O)c1nccs1 32602798 571984457 /nfs/dbraw/zinc/98/44/57/571984457.db2.gz RMNBGQUABAFVDX-UHFFFAOYSA-N 0 0 190.209 1.142 10 10 ADCERN O=c1ccc2c(O)c(O)ccc2o1 13481525 571985815 /nfs/dbraw/zinc/98/58/15/571985815.db2.gz RNKFVDQWRYTJGD-UHFFFAOYSA-N 0 0 178.143 1.204 10 10 ADCERN CCNC=C1C(=S)N(C)N=C1C 206838900 571986031 /nfs/dbraw/zinc/98/60/31/571986031.db2.gz YZNPRISSQPLBPD-ALCCZGGFSA-N 0 0 183.280 1.129 10 10 ADCERN CSCc1cccc(O)c1O 13542038 571988107 /nfs/dbraw/zinc/98/81/07/571988107.db2.gz LUUCLKJCCGGETF-UHFFFAOYSA-N 0 0 170.233 1.961 10 10 ADCERN CN(C)/N=N/c1ccc(N)cc1 206847825 571988140 /nfs/dbraw/zinc/98/81/40/571988140.db2.gz OAWOFWQMFFVNDP-ZHACJKMWSA-N 0 0 164.212 1.829 10 10 ADCERN CC(=O)C(=O)c1ccccc1N 13550721 571988685 /nfs/dbraw/zinc/98/86/85/571988685.db2.gz YYALDNAKIAIDCL-UHFFFAOYSA-N 0 0 163.176 1.041 10 10 ADCERN Oc1ccc(C2=NNCC2)cc1 140061892 571991979 /nfs/dbraw/zinc/99/19/79/571991979.db2.gz KUXGXOLYPUUERC-UHFFFAOYSA-N 0 0 162.192 1.090 10 10 ADCERN Cc1c(O)c(O)c(Cl)c(O)c1O 207088004 572006514 /nfs/dbraw/zinc/00/65/14/572006514.db2.gz GMXULLKNOURDLT-UHFFFAOYSA-N 0 0 190.582 1.471 10 10 ADCERN CCC[C@@H](C)CC(=O)C(C)=O 165473880 572009951 /nfs/dbraw/zinc/00/99/51/572009951.db2.gz QEAIKCJSMDKTMW-SSDOTTSWSA-N 0 0 156.225 1.971 10 10 ADCERN CCC[C@H](C)CC(=O)C(C)=O 165474021 572011086 /nfs/dbraw/zinc/01/10/86/572011086.db2.gz QEAIKCJSMDKTMW-ZETCQYMHSA-N 0 0 156.225 1.971 10 10 ADCERN NC(=O)N=Nc1ccccc1O 333731131 572014186 /nfs/dbraw/zinc/01/41/86/572014186.db2.gz ZRRHHIIVRAVLNJ-UHFFFAOYSA-N 0 0 165.152 1.555 10 10 ADCERN [N-]=[N+]=NCCSc1nc[nH]n1 42416363 572016912 /nfs/dbraw/zinc/01/69/12/572016912.db2.gz QXYXMEMIZVGKIM-UHFFFAOYSA-N 0 0 170.201 1.207 10 10 ADCERN CCCc1cc(O)cc(O)c1O 14680395 572017046 /nfs/dbraw/zinc/01/70/46/572017046.db2.gz LNCHQKJGHWFYAC-UHFFFAOYSA-N 0 0 168.192 1.756 10 10 ADCERN CCOC(=O)NCc1ccccc1O 82276725 572018242 /nfs/dbraw/zinc/01/82/42/572018242.db2.gz YJCSOYYXBWMSON-UHFFFAOYSA-N 0 0 195.218 1.638 10 10 ADCERN CC(=O)CC[C@H](C)C(=O)C(C)=O 238415481 572018382 /nfs/dbraw/zinc/01/83/82/572018382.db2.gz NDBDNGKMQJFHII-LURJTMIESA-N 0 0 170.208 1.150 10 10 ADCERN Oc1cc2c(cc1O)CCCC2 33505755 572020099 /nfs/dbraw/zinc/02/00/99/572020099.db2.gz XUDZZXLUCILIRY-UHFFFAOYSA-N 0 0 164.204 1.977 10 10 ADCERN CCC(=O)N(C)Cc1ccc(N)cc1 35360063 572022392 /nfs/dbraw/zinc/02/23/92/572022392.db2.gz INLQBWLLGBKYPX-UHFFFAOYSA-N 0 0 192.262 1.637 10 10 ADCERN C[C@H]1OC(=O)c2cc(O)c(O)c(O)c21 14815024 572022869 /nfs/dbraw/zinc/02/28/69/572022869.db2.gz AGUVVAYMPQDJDX-GSVOUGTGSA-N 0 0 196.158 1.035 10 10 in-vivo ADCERN COCCOCCc1ccc(N)cc1 35677334 572026424 /nfs/dbraw/zinc/02/64/24/572026424.db2.gz UNCSRCRVUIQUJR-UHFFFAOYSA-N 0 0 195.262 1.474 10 10 ADCERN C[C@@H]1Cc2cc(O)c(O)cc2C[N@@H+]1C 33641855 572028259 /nfs/dbraw/zinc/02/82/59/572028259.db2.gz KPZWDZWSZBGIGA-SSDOTTSWSA-N 0 0 193.246 1.474 10 10 ADCERN C[C@H]1Cc2cc(O)c(O)cc2C[N@@H+]1C 33641856 572028484 /nfs/dbraw/zinc/02/84/84/572028484.db2.gz KPZWDZWSZBGIGA-ZETCQYMHSA-N 0 0 193.246 1.474 10 10 ADCERN COc1c(C)c(O)c(C)c(O)c1O 15119455 572032951 /nfs/dbraw/zinc/03/29/51/572032951.db2.gz OHYXRKJVUMOIDX-UHFFFAOYSA-N 0 0 184.191 1.429 10 10 ADCERN Cc1c(O)c(C)c(O)c(O)c1O 15119453 572033446 /nfs/dbraw/zinc/03/34/46/572033446.db2.gz OREGTFZAVYRYTL-UHFFFAOYSA-N 0 0 170.164 1.126 10 10 ADCERN Cc1c(O)c(O)c(C)c(O)c1O 15119449 572034545 /nfs/dbraw/zinc/03/45/45/572034545.db2.gz JXSQWZFPRIXYHV-UHFFFAOYSA-N 0 0 170.164 1.126 10 10 ADCERN CCc1cc(O)c(O)cc1F 33835515 572037566 /nfs/dbraw/zinc/03/75/66/572037566.db2.gz UWWIJHVFOXMTLK-UHFFFAOYSA-N 0 0 156.156 1.799 10 10 ADCERN CCc1ccc(O)c(O)c1F 33835505 572037592 /nfs/dbraw/zinc/03/75/92/572037592.db2.gz KPBQNVFTWFTTOW-UHFFFAOYSA-N 0 0 156.156 1.799 10 10 ADCERN CC(C)(O)C(=O)c1ccc(O)c(O)c1 33856275 572039062 /nfs/dbraw/zinc/03/90/62/572039062.db2.gz UYGBNZUGEZDSPT-UHFFFAOYSA-N 0 0 196.202 1.051 10 10 ADCERN CC(C)(C)N=NC(N)=O 334138657 572044820 /nfs/dbraw/zinc/04/48/20/572044820.db2.gz 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/nfs/dbraw/zinc/06/80/19/572068019.db2.gz AHBHFPYDYZZCGE-UHFFFAOYSA-N 0 0 152.149 1.219 10 10 ADCERN CON(C)CCOc1ccc(N)cc1 36825564 572069568 /nfs/dbraw/zinc/06/95/68/572069568.db2.gz JFHGRZOZQJUIHC-UHFFFAOYSA-N 0 0 196.250 1.141 10 10 ADCERN Nc1ccc(CC2OCCO2)cc1 34385378 572075987 /nfs/dbraw/zinc/07/59/87/572075987.db2.gz BSEGEIWSXBYEHQ-UHFFFAOYSA-N 0 0 179.219 1.184 10 10 ADCERN Cc1ccc(O)c(O)c1F 34361189 572076146 /nfs/dbraw/zinc/07/61/46/572076146.db2.gz WHXIYUMPFDTPSP-UHFFFAOYSA-N 0 0 142.129 1.545 10 10 ADCERN CC(C)C(=S)C=O 34361536 572078062 /nfs/dbraw/zinc/07/80/62/572078062.db2.gz XOMNLRXYMAJTMN-UHFFFAOYSA-N 0 0 116.185 1.211 10 10 ADCERN Cc1cc(O)c(C)c(O)c1O 34369664 572077944 /nfs/dbraw/zinc/07/79/44/572077944.db2.gz GSOSWVGCAPGSDU-UHFFFAOYSA-N 0 0 154.165 1.420 10 10 ADCERN O=C1CCC(c2ccc(O)cc2)=NN1 34433234 572081812 /nfs/dbraw/zinc/08/18/12/572081812.db2.gz FUCSFIGFMXFWKH-UHFFFAOYSA-N 0 0 190.202 1.006 10 10 ADCERN O=c1cc2[nH]cccc-2cc1O 34466958 572083172 /nfs/dbraw/zinc/08/31/72/572083172.db2.gz IFMZKCMCMMMEKQ-UHFFFAOYSA-N 0 0 161.160 1.646 10 10 ADCERN C[C@H](Cc1ccc(O)c(O)c1)NO 34455120 572083328 /nfs/dbraw/zinc/08/33/28/572083328.db2.gz IKBIYXACJDZMFU-ZCFIWIBFSA-N 0 0 183.207 1.008 10 10 ADCERN C[C@@H](Cc1ccc(O)c(O)c1)NO 34455119 572084070 /nfs/dbraw/zinc/08/40/70/572084070.db2.gz IKBIYXACJDZMFU-LURJTMIESA-N 0 0 183.207 1.008 10 10 ADCERN CCC[C@@H](O)c1ccc(O)c(O)c1 34463636 572084211 /nfs/dbraw/zinc/08/42/11/572084211.db2.gz LATGGSZRMCTXJE-MRVPVSSYSA-N 0 0 182.219 1.931 10 10 ADCERN CN(C)/N=N/c1cccc(C(N)=O)c1 16954539 572084326 /nfs/dbraw/zinc/08/43/26/572084326.db2.gz XKCXZUQTZBASRF-VAWYXSNFSA-N 0 0 192.222 1.346 10 10 ADCERN CCC[C@H](O)c1ccc(O)c(O)c1 34463635 572084436 /nfs/dbraw/zinc/08/44/36/572084436.db2.gz LATGGSZRMCTXJE-QMMMGPOBSA-N 0 0 182.219 1.931 10 10 ADCERN CC[NH+](CC)Cc1cccc(O)c1O 34484730 572084844 /nfs/dbraw/zinc/08/48/44/572084844.db2.gz FXKXSAPHBPPPBZ-UHFFFAOYSA-N 0 0 195.262 1.940 10 10 ADCERN CSc1ccc(O)c(O)c1 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572140889 /nfs/dbraw/zinc/14/08/89/572140889.db2.gz IJSIARXOVVKCSV-SNAWJCMRSA-N 0 0 155.157 1.764 10 10 ADCERN CC[C@@H](CO)Nc1ccc(N)cc1 35599966 572177420 /nfs/dbraw/zinc/17/74/20/572177420.db2.gz GCBHZMJBSIHWAU-VIFPVBQESA-N 0 0 180.251 1.452 10 10 ADCERN CC[C@H](CO)Nc1ccc(N)cc1 35599968 572178906 /nfs/dbraw/zinc/17/89/06/572178906.db2.gz GCBHZMJBSIHWAU-SECBINFHSA-N 0 0 180.251 1.452 10 10 ADCERN C/C(=C/Cc1cccc(O)c1O)CO 35837316 572186350 /nfs/dbraw/zinc/18/63/50/572186350.db2.gz SGWWREVRHBGOBN-YVMONPNESA-N 0 0 194.230 1.579 10 10 ADCERN COCCCOCc1ccc(N)cc1 37746892 572187590 /nfs/dbraw/zinc/18/75/90/572187590.db2.gz PJSVZKWNBCHFLR-UHFFFAOYSA-N 0 0 195.262 1.822 10 10 ADCERN CCCc1ccc(O)c(O)c1O 140322700 572202117 /nfs/dbraw/zinc/20/21/17/572202117.db2.gz UYXNRGBCOOUFRQ-UHFFFAOYSA-N 0 0 168.192 1.756 10 10 ADCERN CN(C=O)Cc1ccc(N(C)C)cc1 83145642 572202973 /nfs/dbraw/zinc/20/29/73/572202973.db2.gz MRBBKXHMCWISRD-UHFFFAOYSA-N 0 0 192.262 1.341 10 10 ADCERN CN(C)c1cc2c(cc1N)OCCO2 19868556 572203814 /nfs/dbraw/zinc/20/38/14/572203814.db2.gz FKRTZRKJEGKGAU-UHFFFAOYSA-N 0 0 194.234 1.106 10 10 ADCERN C[C@H](O)C[NH2+]Cc1cccc(F)c1[O-] 83343148 572203974 /nfs/dbraw/zinc/20/39/74/572203974.db2.gz RMYDMXBZUAIWPG-ZETCQYMHSA-N 0 0 199.225 1.002 10 10 ADCERN [O-]c1c(F)cccc1C[NH2+]CCCO 83343153 572205433 /nfs/dbraw/zinc/20/54/33/572205433.db2.gz KWZKXIIHBBRRCC-UHFFFAOYSA-N 0 0 199.225 1.003 10 10 ADCERN C[C@H](Cc1ccc(O)c(O)c1)N(C)O 36456256 572211378 /nfs/dbraw/zinc/21/13/78/572211378.db2.gz GOQYYVGPQUFNCY-SSDOTTSWSA-N 0 0 197.234 1.350 10 10 ADCERN O=C1c2cc[nH]c2C(=O)c2[nH]ccc21 196465943 572211423 /nfs/dbraw/zinc/21/14/23/572211423.db2.gz MEWAEWVNWUVSDG-UHFFFAOYSA-N 0 0 186.170 1.118 10 10 ADCERN C[C@@H](Cc1ccc(O)c(O)c1)N(C)O 36456255 572212117 /nfs/dbraw/zinc/21/21/17/572212117.db2.gz GOQYYVGPQUFNCY-ZETCQYMHSA-N 0 0 197.234 1.350 10 10 ADCERN CCCC(=O)C(=O)CC(C)C 113141846 572226557 /nfs/dbraw/zinc/22/65/57/572226557.db2.gz NWMDACABALUDMD-UHFFFAOYSA-N 0 0 156.225 1.971 10 10 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FSHAQRGURZHHPO-SSDOTTSWSA-N 0 0 195.262 1.983 10 10 ADCERN Cc1ccc(N=NC(=S)NN)cc1 307987165 572349469 /nfs/dbraw/zinc/34/94/69/572349469.db2.gz TXXWAAJZVKHXKR-UHFFFAOYSA-N 0 0 194.263 1.827 10 10 ADCERN [N-]=[N+]=NCCC[C@H](O)N=[N+]=[N-] 238668780 572356516 /nfs/dbraw/zinc/35/65/16/572356516.db2.gz UELPNNGDRKYCJQ-BYPYZUCNSA-N 0 0 156.149 1.706 10 10 ADCERN COCc1ccc(O)c(O)c1 140998533 572358080 /nfs/dbraw/zinc/35/80/80/572358080.db2.gz GMSFHYOTRWNFFY-UHFFFAOYSA-N 0 0 154.165 1.244 10 10 ADCERN C[C@H](O)COCc1ccc(N)cc1 83676048 572365675 /nfs/dbraw/zinc/36/56/75/572365675.db2.gz IVVZBBQUTMWWDE-QMMMGPOBSA-N 0 0 181.235 1.166 10 10 ADCERN C[C@@H](O)COCc1ccc(N)cc1 83676050 572366579 /nfs/dbraw/zinc/36/65/79/572366579.db2.gz IVVZBBQUTMWWDE-MRVPVSSYSA-N 0 0 181.235 1.166 10 10 ADCERN Oc1ccc(C2OCCO2)cc1O 44227509 572372683 /nfs/dbraw/zinc/37/26/83/572372683.db2.gz QCEFMPSEGBNFMJ-UHFFFAOYSA-N 0 0 182.175 1.143 10 10 ADCERN CCC(=O)C(=O)C(CC)CC 238221473 572372232 /nfs/dbraw/zinc/37/22/32/572372232.db2.gz USZWGYYEWZKBJL-UHFFFAOYSA-N 0 0 156.225 1.971 10 10 ADCERN Oc1cccc(C2OCCO2)c1O 44227397 572373638 /nfs/dbraw/zinc/37/36/38/572373638.db2.gz OLUHTKJMADOGQA-UHFFFAOYSA-N 0 0 182.175 1.143 10 10 ADCERN CN(C)c1ccc([N+](=O)[O-])c(CO)c1 196762908 572375910 /nfs/dbraw/zinc/37/59/10/572375910.db2.gz ZKAHOBKUYXIJGT-UHFFFAOYSA-N 0 0 196.206 1.153 10 10 ADCERN CCCCC(=O)C(=O)C1CC1 238222322 572378633 /nfs/dbraw/zinc/37/86/33/572378633.db2.gz QHYNKXUMIQDEEK-UHFFFAOYSA-N 0 0 154.209 1.725 10 10 ADCERN CN(C)c1ccc([C@@H]2CC(=O)N2)cc1 44256808 572379131 /nfs/dbraw/zinc/37/91/31/572379131.db2.gz LSZOBESLUYPYDH-JTQLQIEISA-N 0 0 190.246 1.314 10 10 ADCERN CN(C)c1ccc([C@H]2CC(=O)N2)cc1 44256812 572380525 /nfs/dbraw/zinc/38/05/25/572380525.db2.gz LSZOBESLUYPYDH-SNVBAGLBSA-N 0 0 190.246 1.314 10 10 ADCERN COc1cccc(N=NC(N)=O)c1 308001804 572383037 /nfs/dbraw/zinc/38/30/37/572383037.db2.gz VZBWKRFWDOVWMS-UHFFFAOYSA-N 0 0 179.179 1.858 10 10 ADCERN CNC=C1C(=S)N(C(C)C)N=C1C 308007061 572391297 /nfs/dbraw/zinc/39/12/97/572391297.db2.gz FQOYWCOAUCDCSJ-VMPITWQZSA-N 0 0 197.307 1.517 10 10 ADCERN CCOCOc1ccc(N)cc1 83755848 572391937 /nfs/dbraw/zinc/39/19/37/572391937.db2.gz QHXMZUWEDVQYLD-UHFFFAOYSA-N 0 0 167.208 1.642 10 10 ADCERN CN1C=CC(=CN=NC(N)=S)C=C1 308009348 572397332 /nfs/dbraw/zinc/39/73/32/572397332.db2.gz FJYCZNKKHXFKQP-UHFFFAOYSA-N 0 0 194.263 1.539 10 10 ADCERN [N-]=[N+]=NCCC[C@@H](O)N=[N+]=[N-] 238702189 572398721 /nfs/dbraw/zinc/39/87/21/572398721.db2.gz UELPNNGDRKYCJQ-SCSAIBSYSA-N 0 0 156.149 1.706 10 10 ADCERN COc1ccc(N=NC(N)=O)cc1 308015398 572401350 /nfs/dbraw/zinc/40/13/50/572401350.db2.gz KURYWSCVMUYPFG-UHFFFAOYSA-N 0 0 179.179 1.858 10 10 ADCERN Oc1cc2c(cc1O)NCCCN2 76603872 572410393 /nfs/dbraw/zinc/41/03/93/572410393.db2.gz LYUXOOQKJNBDSI-UHFFFAOYSA-N 0 0 180.207 1.325 10 10 ADCERN CCOC(=O)[C@@](CC)(N=[N+]=[N-])C(C)=O 238797477 572419367 /nfs/dbraw/zinc/41/93/67/572419367.db2.gz PAICBYWKGMAIBV-QMMMGPOBSA-N 0 0 199.210 1.598 10 10 ADCERN O=[N+]([O-])/C=C\c1cccc(O)c1O 117169569 572420010 /nfs/dbraw/zinc/42/00/10/572420010.db2.gz POQIERHTMUIDTG-PLNGDYQASA-N 0 0 181.147 1.345 10 10 ADCERN C[C@H](CCCO)Nc1ccc(N)cc1 87344771 572421857 /nfs/dbraw/zinc/42/18/57/572421857.db2.gz KUFZFDPPIWFOBI-SECBINFHSA-N 0 0 194.278 1.842 10 10 ADCERN C[C@@H](CCCO)Nc1ccc(N)cc1 87344769 572422696 /nfs/dbraw/zinc/42/26/96/572422696.db2.gz KUFZFDPPIWFOBI-VIFPVBQESA-N 0 0 194.278 1.842 10 10 ADCERN C[C@@H](CCCO)Nc1ccccc1N 87344826 572422824 /nfs/dbraw/zinc/42/28/24/572422824.db2.gz ZGZYNUNDXLBSEJ-VIFPVBQESA-N 0 0 194.278 1.842 10 10 ADCERN C[C@H](CCCO)Nc1ccccc1N 87344828 572422882 /nfs/dbraw/zinc/42/28/82/572422882.db2.gz ZGZYNUNDXLBSEJ-SECBINFHSA-N 0 0 194.278 1.842 10 10 ADCERN CC1(C)CC(=O)C(=O)C(C)(C)C1 196627755 572423830 /nfs/dbraw/zinc/42/38/30/572423830.db2.gz BHGVMMJMOZDQBV-UHFFFAOYSA-N 0 0 168.236 1.971 10 10 ADCERN CN=NNc1cccnc1 196622282 572425796 /nfs/dbraw/zinc/42/57/96/572425796.db2.gz DDZIMVQBYGWPQE-UHFFFAOYSA-N 0 0 136.158 1.491 10 10 ADCERN CCCOCCOC(=O)C(C)C=O 238238228 572428330 /nfs/dbraw/zinc/42/83/30/572428330.db2.gz ULMWARMLQPRLOF-BQYQJAHWSA-N 0 0 188.223 1.418 10 10 ADCERN CC(C)(O)CCOc1ccc(N)cc1 83825072 572428818 /nfs/dbraw/zinc/42/88/18/572428818.db2.gz PFZLZEXLUUCZDB-UHFFFAOYSA-N 0 0 195.262 1.809 10 10 ADCERN COC(=O)[C@H](N=[N+]=[N-])[C@H](C)N=[N+]=[N-] 238801192 572439711 /nfs/dbraw/zinc/43/97/11/572439711.db2.gz VZXFWYAQAAHRPN-IUYQGCFVSA-N 0 0 184.159 1.537 10 10 ADCERN COC(=O)[C@H](N=[N+]=[N-])[C@@H](C)N=[N+]=[N-] 238801170 572440024 /nfs/dbraw/zinc/44/00/24/572440024.db2.gz VZXFWYAQAAHRPN-QWWZWVQMSA-N 0 0 184.159 1.537 10 10 ADCERN C[C@H]1CNc2cc(O)c(O)cc2N1C 76636055 572445236 /nfs/dbraw/zinc/44/52/36/572445236.db2.gz SOVCXLFPEZBFJW-LURJTMIESA-N 0 0 194.234 1.348 10 10 ADCERN C[C@@H]1CNc2cc(O)c(O)cc2N1C 76636054 572445645 /nfs/dbraw/zinc/44/56/45/572445645.db2.gz SOVCXLFPEZBFJW-ZCFIWIBFSA-N 0 0 194.234 1.348 10 10 ADCERN CNc1ccc(N=NC(N)=O)cc1 308027352 572446150 /nfs/dbraw/zinc/44/61/50/572446150.db2.gz YJOQBOPJHXXJHN-UHFFFAOYSA-N 0 0 178.195 1.891 10 10 ADCERN C[C@@H](F)C(=O)Nc1ccc(N)cc1 209032390 572450982 /nfs/dbraw/zinc/45/09/82/572450982.db2.gz GKRVUJQSUXSTHR-ZCFIWIBFSA-N 0 0 182.198 1.565 10 10 ADCERN Nc1ccc(N2CC[C@H](F)C2=O)cc1 209042811 572450986 /nfs/dbraw/zinc/45/09/86/572450986.db2.gz FAEFZPSWCJPDQZ-VIFPVBQESA-N 0 0 194.209 1.344 10 10 ADCERN CCOC(=O)[C@@H](CN=[N+]=[N-])C(C)=O 238247671 572454050 /nfs/dbraw/zinc/45/40/50/572454050.db2.gz XZDMWGCEKQORLM-LURJTMIESA-N 0 0 185.183 1.065 10 10 ADCERN Cc1ccc(N=NC(N)=O)c(O)c1 308033601 572456868 /nfs/dbraw/zinc/45/68/68/572456868.db2.gz YSGCGNQTSXRHSY-UHFFFAOYSA-N 0 0 179.179 1.863 10 10 ADCERN c1ccc2c(c1)NCCOCCN2 196781558 572457966 /nfs/dbraw/zinc/45/79/66/572457966.db2.gz XRXJXJVVDXVRHX-UHFFFAOYSA-N 0 0 178.235 1.541 10 10 ADCERN CC1=NN(C)C(=S)C1=CNC(C)C 308028211 572458306 /nfs/dbraw/zinc/45/83/06/572458306.db2.gz ZAYNMDNJACRGGB-VMPITWQZSA-N 0 0 197.307 1.517 10 10 ADCERN CN1C=CC=C/C1=C/N=NC(N)=S 308035631 572464296 /nfs/dbraw/zinc/46/42/96/572464296.db2.gz VLBQYFAOZUYCGW-MZHPKLBPSA-N 0 0 194.263 1.539 10 10 ADCERN CN(C)C1C=C(C(=O)N=N)C=CN1 308037022 572468078 /nfs/dbraw/zinc/46/80/78/572468078.db2.gz XPYBCWKXHAMCNZ-RHLGHSRWSA-N 0 0 180.211 1.307 10 10 ADCERN CC[C@@H](C)C(=O)C(=O)CCOC 238258725 572469973 /nfs/dbraw/zinc/46/99/73/572469973.db2.gz NXIZSAQQSCTKQU-SSDOTTSWSA-N 0 0 172.224 1.207 10 10 ADCERN COc1cc(/C=C\CO)cc(O)c1O 13514789 572475838 /nfs/dbraw/zinc/47/58/38/572475838.db2.gz NPNAJGCZQBQWQZ-IHWYPQMZSA-N 0 0 196.202 1.112 10 10 ADCERN CCN(CN=[N+]=[N-])CN=[N+]=[N-] 238262525 572479294 /nfs/dbraw/zinc/47/92/94/572479294.db2.gz RLQHZLHFYOCJQP-UHFFFAOYSA-N 0 0 155.165 1.844 10 10 ADCERN Nc1ccc(-n2cc(Cl)nn2)cc1 141426973 572480411 /nfs/dbraw/zinc/48/04/11/572480411.db2.gz AFHHFHNDEKECPX-UHFFFAOYSA-N 0 0 194.625 1.503 10 10 ADCERN CON[C@@H](C)c1c(O)cccc1O 234745469 572487719 /nfs/dbraw/zinc/48/77/19/572487719.db2.gz UDOXWOLOUQMTKL-LURJTMIESA-N 0 0 183.207 1.310 10 10 ADCERN CON[C@H](C)c1c(O)cccc1O 234748732 572492355 /nfs/dbraw/zinc/49/23/55/572492355.db2.gz UDOXWOLOUQMTKL-ZCFIWIBFSA-N 0 0 183.207 1.310 10 10 ADCERN Cc1cccc(N)c1N[C@H](C)[C@@H](C)O 307478750 572500748 /nfs/dbraw/zinc/50/07/48/572500748.db2.gz FKTNWSRXERIRAD-RKDXNWHRSA-N 0 0 194.278 1.758 10 10 ADCERN CC[C@H](Nc1ccccc1N)[C@@H](C)O 307479921 572501698 /nfs/dbraw/zinc/50/16/98/572501698.db2.gz OPWWCPGRZBPYTF-SCZZXKLOSA-N 0 0 194.278 1.840 10 10 ADCERN Nc1cccc(F)c1N[C@@H]1CCOC1 307483308 572501900 /nfs/dbraw/zinc/50/19/00/572501900.db2.gz MAUPAXFQGRKZEF-SSDOTTSWSA-N 0 0 196.225 1.609 10 10 ADCERN C[C@H](O)[C@@H]1Nc2ccccc2N[C@H]1C 307468408 572505278 /nfs/dbraw/zinc/50/52/78/572505278.db2.gz RDQDOCAFLGVOQJ-DKCNOQQISA-N 0 0 192.262 1.662 10 10 ADCERN C[C@H](O)[C@H]1Nc2ccccc2N[C@H]1C 307468409 572507902 /nfs/dbraw/zinc/50/79/02/572507902.db2.gz RDQDOCAFLGVOQJ-LAEOZQHASA-N 0 0 192.262 1.662 10 10 ADCERN Nc1conc1-c1ccc(O)c(O)c1 74270935 572510985 /nfs/dbraw/zinc/51/09/85/572510985.db2.gz DWDRZHNYAUVIRQ-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN CC(C)[C@H]1CC[C@@H](C)C(=O)C1=O 196486687 572513642 /nfs/dbraw/zinc/51/36/42/572513642.db2.gz DIDQHWMZIHCWQH-HTQZYQBOSA-N 0 0 168.236 1.827 10 10 ADCERN OCCSc1ccc(O)c(O)c1 196490986 572514101 /nfs/dbraw/zinc/51/41/01/572514101.db2.gz AGUIVAHMCOCKJH-UHFFFAOYSA-N 0 0 186.232 1.182 10 10 ADCERN CCSCCOC(=O)C(C)C=O 238283001 572516853 /nfs/dbraw/zinc/51/68/53/572516853.db2.gz KMBXXELJEVACJM-VOTSOKGWSA-N 0 0 190.264 1.745 10 10 ADCERN Cc1cccc(N)c1N[C@H](C)[C@H](C)O 307478743 572518060 /nfs/dbraw/zinc/51/80/60/572518060.db2.gz FKTNWSRXERIRAD-BDAKNGLRSA-N 0 0 194.278 1.758 10 10 ADCERN CC[C@@H](C)CSCC(=O)C(C)=O 308050114 572518387 /nfs/dbraw/zinc/51/83/87/572518387.db2.gz RQYWLEKIJUZCMD-SSDOTTSWSA-N 0 0 188.292 1.924 10 10 ADCERN CC[C@H](C)CSCC(=O)C(C)=O 308050115 572519353 /nfs/dbraw/zinc/51/93/53/572519353.db2.gz RQYWLEKIJUZCMD-ZETCQYMHSA-N 0 0 188.292 1.924 10 10 ADCERN Nc1ccc(NC(=O)OC2CC2)cc1 713275536 572520637 /nfs/dbraw/zinc/52/06/37/572520637.db2.gz HHPZXJGNAYUOCB-UHFFFAOYSA-N 0 0 192.218 1.980 10 10 ADCERN CCn1cnc2cc(O)c(O)cc21 45238264 572521729 /nfs/dbraw/zinc/52/17/29/572521729.db2.gz YLBKOJUVDCMRBV-UHFFFAOYSA-N 0 0 178.191 1.467 10 10 ADCERN Nc1cnoc1-c1ccc2n1CCC2 74276218 572527026 /nfs/dbraw/zinc/52/70/26/572527026.db2.gz LYLSWNGXPBEQFH-UHFFFAOYSA-N 0 0 189.218 1.672 10 10 ADCERN CC[C@@H]1Nc2c(N)cccc2NC1=O 74272721 572529205 /nfs/dbraw/zinc/52/92/05/572529205.db2.gz FHBJJHHHUQYZKI-ZETCQYMHSA-N 0 0 191.234 1.411 10 10 ADCERN CCN(C(N)=O)c1ccc(N)cc1 63114526 572530851 /nfs/dbraw/zinc/53/08/51/572530851.db2.gz DIPFLSIJLXEUFS-UHFFFAOYSA-N 0 0 179.223 1.174 10 10 ADCERN CCOC(=O)C(=CO)c1ccco1 238291472 572530867 /nfs/dbraw/zinc/53/08/67/572530867.db2.gz ZPEIXDIUUGIZMO-VOTSOKGWSA-N 0 0 182.175 1.742 10 10 ADCERN CCOC(=O)Oc1cccc(O)c1O 238292885 572530925 /nfs/dbraw/zinc/53/09/25/572530925.db2.gz JXKXKZBAOPIAMO-UHFFFAOYSA-N 0 0 198.174 1.633 10 10 ADCERN CC[C@H]1Nc2c(N)cccc2NC1=O 74272718 572531035 /nfs/dbraw/zinc/53/10/35/572531035.db2.gz FHBJJHHHUQYZKI-SSDOTTSWSA-N 0 0 191.234 1.411 10 10 ADCERN CC[C@@H](Nc1ccccc1N)[C@@H](C)O 307479920 572533960 /nfs/dbraw/zinc/53/39/60/572533960.db2.gz OPWWCPGRZBPYTF-PSASIEDQSA-N 0 0 194.278 1.840 10 10 ADCERN CCCCNC(=O)N=NC(=O)NC 308053175 572537589 /nfs/dbraw/zinc/53/75/89/572537589.db2.gz NANYDEPVDSWGFY-UHFFFAOYSA-N 0 0 186.215 1.288 10 10 ADCERN CCOC(=O)C(C)(N=[N+]=[N-])N=[N+]=[N-] 238295641 572537866 /nfs/dbraw/zinc/53/78/66/572537866.db2.gz ARQYIPBEGRMJJZ-UHFFFAOYSA-N 0 0 184.159 1.886 10 10 ADCERN Nc1cccc(F)c1N[C@H]1CCOC1 307483315 572539302 /nfs/dbraw/zinc/53/93/02/572539302.db2.gz MAUPAXFQGRKZEF-ZETCQYMHSA-N 0 0 196.225 1.609 10 10 ADCERN CC[C@H](C)C(=O)C(=O)CCOC 238305566 572545967 /nfs/dbraw/zinc/54/59/67/572545967.db2.gz NXIZSAQQSCTKQU-ZETCQYMHSA-N 0 0 172.224 1.207 10 10 ADCERN CCOC(=O)[C@@H](CCN=[N+]=[N-])C(C)=O 238305866 572548918 /nfs/dbraw/zinc/54/89/18/572548918.db2.gz HNDRCERHYXLSHA-ZETCQYMHSA-N 0 0 199.210 1.455 10 10 ADCERN Cc1nc[nH]c1CSCC[NH+](C)C 238312185 572550296 /nfs/dbraw/zinc/55/02/96/572550296.db2.gz XOVKEWVZGVQHJZ-UHFFFAOYSA-N 0 0 199.323 1.513 10 10 ADCERN CCOCC(C=O)C(=O)OCC 238315258 572554901 /nfs/dbraw/zinc/55/49/01/572554901.db2.gz BXNRBCOHTFBBAZ-FNORWQNLSA-N 0 0 174.196 1.028 10 10 ADCERN CCOC(=O)C(C=O)C(C)C 307809793 572557320 /nfs/dbraw/zinc/55/73/20/572557320.db2.gz ZFNSUUHEXZZZFK-ALCCZGGFSA-N 0 0 158.197 1.647 10 10 ADCERN Nc1ccc(CC(=O)OC2CC2)cc1 713283608 572557410 /nfs/dbraw/zinc/55/74/10/572557410.db2.gz MTDGQMWVLKBWRH-UHFFFAOYSA-N 0 0 191.230 1.517 10 10 ADCERN Nc1ccc(COC2CC2)cc1 713287364 572564224 /nfs/dbraw/zinc/56/42/24/572564224.db2.gz VZNDRZYNXQVRTC-UHFFFAOYSA-N 0 0 163.220 1.948 10 10 ADCERN CN=NCCCCCO 307817046 572566701 /nfs/dbraw/zinc/56/67/01/572566701.db2.gz UYQBUQMJEPPRKH-UHFFFAOYSA-N 0 0 130.191 1.231 10 10 ADCERN COC(=O)N=N/C=C/Cl 307816630 572565972 /nfs/dbraw/zinc/56/59/72/572565972.db2.gz KSCUHXBJAUQSCF-CLWCCIFVSA-N 0 0 148.549 1.915 10 10 ADCERN Cc1[nH]c2ccc(O)c([O-])c2[nH+]1 45821020 572570315 /nfs/dbraw/zinc/57/03/15/572570315.db2.gz GXFRFJURPHUASB-UHFFFAOYSA-N 0 0 164.164 1.283 10 10 ADCERN ClN=Nc1nc[nH]n1 307830017 572573012 /nfs/dbraw/zinc/57/30/12/572573012.db2.gz YVCRGSIUNISODB-UHFFFAOYSA-N 0 0 131.526 1.042 10 10 ADCERN COC(CN=[N+]=[N-])CN=[N+]=[N-] 238336808 572574632 /nfs/dbraw/zinc/57/46/32/572574632.db2.gz DHHHISLCWDZVQU-UHFFFAOYSA-N 0 0 156.149 1.622 10 10 ADCERN COC(=O)[C@@H](CCCN=[N+]=[N-])N=[N+]=[N-] 238348735 572585569 /nfs/dbraw/zinc/58/55/69/572585569.db2.gz PCNHVIBTKXPRIG-RXMQYKEDSA-N 0 0 198.186 1.929 10 10 ADCERN C[NH2+]Cc1ccc2nc(C)oc2c1[O-] 214678476 572586704 /nfs/dbraw/zinc/58/67/04/572586704.db2.gz FKFAIEVBVYQUQS-UHFFFAOYSA-N 0 0 192.218 1.561 10 10 ADCERN CCC[C@]([NH3+])(CO)c1ccccc1O 714093742 572587038 /nfs/dbraw/zinc/58/70/38/572587038.db2.gz ZPRDMDAZZICDRM-NSHDSACASA-N 0 0 195.262 1.339 10 10 ADCERN COC(=O)[C@@H](CN=[N+]=[N-])N=[N+]=[N-] 238351754 572588318 /nfs/dbraw/zinc/58/83/18/572588318.db2.gz OVFWPEJCLXYAAF-GSVOUGTGSA-N 0 0 170.132 1.149 10 10 ADCERN CCC[C@@]([NH3+])(CO)c1ccccc1O 714093740 572589484 /nfs/dbraw/zinc/58/94/84/572589484.db2.gz ZPRDMDAZZICDRM-LLVKDONJSA-N 0 0 195.262 1.339 10 10 ADCERN CN=Nc1ccccc1N 307835079 572592590 /nfs/dbraw/zinc/59/25/90/572592590.db2.gz MMAQVFOAHAJORJ-UHFFFAOYSA-N 0 0 135.170 1.982 10 10 ADCERN COC(=O)c1cc(O)c(O)c(C)c1C 115158376 572603916 /nfs/dbraw/zinc/60/39/16/572603916.db2.gz GSSSFVJVAHMMMB-UHFFFAOYSA-N 0 0 196.202 1.501 10 10 ADCERN Nc1ccc(CCCCCO)cc1 74304748 572605378 /nfs/dbraw/zinc/60/53/78/572605378.db2.gz OBKUOZVQLSALSI-UHFFFAOYSA-N 0 0 179.263 1.974 10 10 ADCERN CC(C)(C)C(=S)CC(N)=O 140837885 572612075 /nfs/dbraw/zinc/61/20/75/572612075.db2.gz RPXMBKCRUUIEDR-UHFFFAOYSA-N 0 0 159.254 1.278 10 10 ADCERN COc1ccc(N(C)C)c(CCO)c1 238361131 572614826 /nfs/dbraw/zinc/61/48/26/572614826.db2.gz GUBGBCHCQPJFFP-UHFFFAOYSA-N 0 0 195.262 1.296 10 10 ADCERN Nc1ccccc1N[C@H]1CCC[C@H]1O 306486113 572625058 /nfs/dbraw/zinc/62/50/58/572625058.db2.gz OGXDHAYKRYIOIE-WDEREUQCSA-N 0 0 192.262 1.594 10 10 ADCERN Nc1ccccc1N[C@H]1CCC[C@@H]1O 306486112 572626643 /nfs/dbraw/zinc/62/66/43/572626643.db2.gz OGXDHAYKRYIOIE-QWRGUYRKSA-N 0 0 192.262 1.594 10 10 ADCERN COC(=O)C(C)(N=[N+]=[N-])N=[N+]=[N-] 238366857 572629209 /nfs/dbraw/zinc/62/92/09/572629209.db2.gz IZDQBPSIJPMWIZ-UHFFFAOYSA-N 0 0 170.132 1.496 10 10 ADCERN C[C@@H](CCO)Cc1ccc(N)cc1 238367866 572632213 /nfs/dbraw/zinc/63/22/13/572632213.db2.gz FZZKDUUMUWSPGK-VIFPVBQESA-N 0 0 179.263 1.830 10 10 ADCERN CN(CCO)N=Nc1ccccc1 256005203 572632867 /nfs/dbraw/zinc/63/28/67/572632867.db2.gz UTOPHVHLAPIZON-UHFFFAOYSA-N 0 0 179.223 1.609 10 10 ADCERN Nc1ccccc1N[C@@H]1CCC[C@@H]1O 306486110 572638786 /nfs/dbraw/zinc/63/87/86/572638786.db2.gz OGXDHAYKRYIOIE-MNOVXSKESA-N 0 0 192.262 1.594 10 10 ADCERN C[C@H](CCO)Nc1c(N)cccc1F 306433359 572638243 /nfs/dbraw/zinc/63/82/43/572638243.db2.gz WRSSTBQEHOJNRH-SSDOTTSWSA-N 0 0 198.241 1.591 10 10 ADCERN C[C@@H](CCO)Nc1c(N)cccc1F 306433360 572639487 /nfs/dbraw/zinc/63/94/87/572639487.db2.gz WRSSTBQEHOJNRH-ZETCQYMHSA-N 0 0 198.241 1.591 10 10 ADCERN COC(=O)[C@@H](N=[N+]=[N-])[C@@H](C)N=[N+]=[N-] 238373567 572642425 /nfs/dbraw/zinc/64/24/25/572642425.db2.gz VZXFWYAQAAHRPN-DMTCNVIQSA-N 0 0 184.159 1.537 10 10 ADCERN COC(=O)[C@@H](N=[N+]=[N-])[C@H](C)N=[N+]=[N-] 238373762 572642586 /nfs/dbraw/zinc/64/25/86/572642586.db2.gz VZXFWYAQAAHRPN-IMJSIDKUSA-N 0 0 184.159 1.537 10 10 ADCERN CCCN(CO)N=Nc1cccnc1 256011694 572643363 /nfs/dbraw/zinc/64/33/63/572643363.db2.gz XQUJTODRHSUBPX-UHFFFAOYSA-N 0 0 194.238 1.742 10 10 ADCERN Nc1ccccc1N[C@@H]1CCC[C@H]1O 306486109 572648317 /nfs/dbraw/zinc/64/83/17/572648317.db2.gz OGXDHAYKRYIOIE-GHMZBOCLSA-N 0 0 192.262 1.594 10 10 ADCERN [N-]=[N+]=N[C@H]1COCOC[C@@H]1N=[N+]=[N-] 196911136 572650979 /nfs/dbraw/zinc/65/09/79/572650979.db2.gz HTXAPLNEDLCIKA-WHFBIAKZSA-N 0 0 184.159 1.349 10 10 ADCERN [N-]=[N+]=N[C@@H]1COCOC[C@@H]1N=[N+]=[N-] 196911119 572651643 /nfs/dbraw/zinc/65/16/43/572651643.db2.gz HTXAPLNEDLCIKA-SYDPRGILSA-N 0 0 184.159 1.349 10 10 ADCERN [N-]=[N+]=N[C@@H]1COCOC[C@H]1N=[N+]=[N-] 196911127 572651920 /nfs/dbraw/zinc/65/19/20/572651920.db2.gz HTXAPLNEDLCIKA-RFZPGFLSSA-N 0 0 184.159 1.349 10 10 ADCERN O=C1CCc2ccc(O)c(O)c2C1 714119110 572652846 /nfs/dbraw/zinc/65/28/46/572652846.db2.gz QCFKWEUYLQVDNX-UHFFFAOYSA-N 0 0 178.187 1.156 10 10 ADCERN NC(=O)N=Nc1cccc(F)c1 307862564 572661619 /nfs/dbraw/zinc/66/16/19/572661619.db2.gz AFKZYSYPQUHCHN-UHFFFAOYSA-N 0 0 167.143 1.988 10 10 ADCERN C[C@@H](CCO)CNc1ccc(N)cc1 85125627 572666517 /nfs/dbraw/zinc/66/65/17/572666517.db2.gz UAKMZHAWQMMAQJ-VIFPVBQESA-N 0 0 194.278 1.699 10 10 ADCERN C[C@H](CCO)CNc1ccc(N)cc1 85125630 572666900 /nfs/dbraw/zinc/66/69/00/572666900.db2.gz UAKMZHAWQMMAQJ-SECBINFHSA-N 0 0 194.278 1.699 10 10 ADCERN C[C@@H](NN(C)C)c1c(O)cccc1O 235202006 572684569 /nfs/dbraw/zinc/68/45/69/572684569.db2.gz MXEZCNZWCOPWPV-SSDOTTSWSA-N 0 0 196.250 1.225 10 10 ADCERN CC(=O)CC[C@@H](C)C(=O)C(C)=O 238408060 572688014 /nfs/dbraw/zinc/68/80/14/572688014.db2.gz NDBDNGKMQJFHII-ZCFIWIBFSA-N 0 0 170.208 1.150 10 10 ADCERN CC(C)[C@@H](N=[N+]=[N-])c1cn[nH]n1 721826373 572694590 /nfs/dbraw/zinc/69/45/90/572694590.db2.gz JDLYBSNRWHMXAR-ZCFIWIBFSA-N 0 0 166.188 1.812 10 10 ADCERN CNC(=O)N=Nc1nccs1 307872634 572695472 /nfs/dbraw/zinc/69/54/72/572695472.db2.gz WLDHKWFNVHXBDO-UHFFFAOYSA-N 0 0 170.197 1.566 10 10 ADCERN C[C@@H](N=[N+]=[N-])[C@@H](CCO)N=[N+]=[N-] 238409281 572698580 /nfs/dbraw/zinc/69/85/80/572698580.db2.gz SKGJZZTZAFOKBY-RFZPGFLSSA-N 0 0 170.176 1.747 10 10 ADCERN C[C@@H](N=[N+]=[N-])[C@H](CCO)N=[N+]=[N-] 238409897 572698588 /nfs/dbraw/zinc/69/85/88/572698588.db2.gz SKGJZZTZAFOKBY-UHNVWZDZSA-N 0 0 170.176 1.747 10 10 ADCERN C[C@@H](O)CCC(=O)C(=O)C(C)(C)C 238429194 572702952 /nfs/dbraw/zinc/70/29/52/572702952.db2.gz GJQUOXYCBFXSKE-SSDOTTSWSA-N 0 0 186.251 1.332 10 10 ADCERN CC(C)(N=[N+]=[N-])c1cn[nH]n1 196532940 572705484 /nfs/dbraw/zinc/70/54/84/572705484.db2.gz PAEXQUYVHLJGDM-UHFFFAOYSA-N 0 0 152.161 1.350 10 10 ADCERN Nc1ccc(COCCF)cc1 87774124 572706054 /nfs/dbraw/zinc/70/60/54/572706054.db2.gz IRAJQGQHMOXGME-UHFFFAOYSA-N 0 0 169.199 1.755 10 10 ADCERN CN(C)c1ccc(N)c(OCCF)c1 87774157 572707975 /nfs/dbraw/zinc/70/79/75/572707975.db2.gz FQKVFEMEBUTDRF-UHFFFAOYSA-N 0 0 198.241 1.683 10 10 ADCERN CC(=O)C(=O)[C@H](C)[C@H](C)C(C)=O 238426143 572709041 /nfs/dbraw/zinc/70/90/41/572709041.db2.gz XLHLJIDEHJSKET-NTSWFWBYSA-N 0 0 170.208 1.006 10 10 ADCERN CC[C@@H](O)[C@@H](C)Nc1ccccc1N 306678355 572709928 /nfs/dbraw/zinc/70/99/28/572709928.db2.gz AJBIPBDPKOOCGX-LDYMZIIASA-N 0 0 194.278 1.840 10 10 ADCERN Cc1cccc(C(N)=NN)n1 307876720 572710931 /nfs/dbraw/zinc/71/09/31/572710931.db2.gz VNSARWIGKWIBTK-QBGIDEBTSA-N 0 0 150.185 1.208 10 10 ADCERN NC(=O)N=Nc1ccccc1F 307880599 572713920 /nfs/dbraw/zinc/71/39/20/572713920.db2.gz YUKYFVQDMNGVSC-UHFFFAOYSA-N 0 0 167.143 1.988 10 10 ADCERN Cc1ccnn1Cc1ccc(N)cc1 70629335 572715242 /nfs/dbraw/zinc/71/52/42/572715242.db2.gz PLONSNHEGNWLAH-UHFFFAOYSA-N 0 0 187.246 1.822 10 10 ADCERN CC(=O)C(=O)CS[C@H](C)C(C)C 308099067 572716618 /nfs/dbraw/zinc/71/66/18/572716618.db2.gz FNMBOAUOORNNRZ-MRVPVSSYSA-N 0 0 188.292 1.922 10 10 ADCERN Nc1ccc(CC(=O)OCCF)cc1 87776897 572716727 /nfs/dbraw/zinc/71/67/27/572716727.db2.gz COSRDPSQWQNQKA-UHFFFAOYSA-N 0 0 197.209 1.324 10 10 ADCERN CC(=O)C(=O)CS[C@@H](C)C(C)C 308099068 572717572 /nfs/dbraw/zinc/71/75/72/572717572.db2.gz FNMBOAUOORNNRZ-QMMMGPOBSA-N 0 0 188.292 1.922 10 10 ADCERN C[C@@H](CCN=[N+]=[N-])[C@H]1COC(=O)N1 238437820 572719254 /nfs/dbraw/zinc/71/92/54/572719254.db2.gz PRIZUWVNLWFWDN-NTSWFWBYSA-N 0 0 184.199 1.431 10 10 ADCERN CC[C@@H](O)[C@H](C)Nc1ccccc1N 306678348 572724860 /nfs/dbraw/zinc/72/48/60/572724860.db2.gz AJBIPBDPKOOCGX-GZMMTYOYSA-N 0 0 194.278 1.840 10 10 ADCERN CC(=O)C(=O)CCC(C)(C)C 196660529 572732139 /nfs/dbraw/zinc/73/21/39/572732139.db2.gz VJDSJOVJJWKZPU-UHFFFAOYSA-N 0 0 156.225 1.971 10 10 ADCERN C=CCC=C(C=O)C(=O)OC 307893575 572734792 /nfs/dbraw/zinc/73/47/92/572734792.db2.gz HSQRUBMHGPJQKB-SCFJQAPRSA-N 0 0 154.165 1.344 10 10 ADCERN C=CCC=C(C=O)C(=O)OC 307893571 572735041 /nfs/dbraw/zinc/73/50/41/572735041.db2.gz HSQRUBMHGPJQKB-DEQVHDEQSA-N 0 0 154.165 1.344 10 10 ADCERN C=CCC=C(C=O)C(=O)OC 307893573 572735434 /nfs/dbraw/zinc/73/54/34/572735434.db2.gz HSQRUBMHGPJQKB-RZSVFLSASA-N 0 0 154.165 1.344 10 10 ADCERN CC(=O)C(=O)[C@H](C)[C@@H](C)C(C)=O 238475757 572736599 /nfs/dbraw/zinc/73/65/99/572736599.db2.gz XLHLJIDEHJSKET-PHDIDXHHSA-N 0 0 170.208 1.006 10 10 ADCERN CC(C)(C)N=NC(C)(C)C(N)=O 307889299 572737119 /nfs/dbraw/zinc/73/71/19/572737119.db2.gz OEMTZZFHERWJMG-UHFFFAOYSA-N 0 0 171.244 1.501 10 10 ADCERN CC(=O)C(=O)[C@@H](C)[C@@H](C)C(C)=O 238482908 572738619 /nfs/dbraw/zinc/73/86/19/572738619.db2.gz XLHLJIDEHJSKET-RITPCOANSA-N 0 0 170.208 1.006 10 10 ADCERN CC(=O)N/C(C)=C/C(C)=S 307636966 572751847 /nfs/dbraw/zinc/75/18/47/572751847.db2.gz VPNWGQBFGIIZPO-SNAWJCMRSA-N 0 0 157.238 1.416 10 10 ADCERN O=C(CC(F)F)C(=O)c1ccco1 238521905 572756882 /nfs/dbraw/zinc/75/68/82/572756882.db2.gz OLSZLNFUYSSRSM-UHFFFAOYSA-N 0 0 188.129 1.687 10 10 ADCERN CC(C)(C)N=Nc1nonc1N 307912745 572763130 /nfs/dbraw/zinc/76/31/30/572763130.db2.gz MIYXPGQOFOBZQB-UHFFFAOYSA-N 0 0 169.188 1.534 10 10 ADCERN CCCC(C=O)C(=O)OCC 307914437 572763896 /nfs/dbraw/zinc/76/38/96/572763896.db2.gz NTISGOWDWXRNDS-SREVYHEPSA-N 0 0 158.197 1.792 10 10 ADCERN CCN=NC(C)(C)C(=O)NCC 307915522 572765063 /nfs/dbraw/zinc/76/50/63/572765063.db2.gz ZMKAJNVZQTZVTF-UHFFFAOYSA-N 0 0 171.244 1.373 10 10 ADCERN OCc1cc(O)c(O)c2sccc12 307716066 572778531 /nfs/dbraw/zinc/77/85/31/572778531.db2.gz JRNOIWCDYFLEFV-UHFFFAOYSA-N 0 0 196.227 1.805 10 10 ADCERN [NH3+][C@H]1CC(=O)c2cc(F)cc([O-])c21 713749466 572780918 /nfs/dbraw/zinc/78/09/18/572780918.db2.gz OUDWPYBRGAGZMA-LURJTMIESA-N 0 0 181.166 1.118 10 10 ADCERN [NH3+][C@@H]1CC(=O)c2cc(F)cc([O-])c21 713749468 572782895 /nfs/dbraw/zinc/78/28/95/572782895.db2.gz OUDWPYBRGAGZMA-ZCFIWIBFSA-N 0 0 181.166 1.118 10 10 ADCERN C[C@H](CN=[N+]=[N-])N=[N+]=[N-] 141629347 572786242 /nfs/dbraw/zinc/78/62/42/572786242.db2.gz ZGBMFLPUYNBNPA-GSVOUGTGSA-N 0 0 126.123 1.996 10 10 ADCERN C[C@@H](CN=[N+]=[N-])N=[N+]=[N-] 141629130 572786632 /nfs/dbraw/zinc/78/66/32/572786632.db2.gz ZGBMFLPUYNBNPA-VKHMYHEASA-N 0 0 126.123 1.996 10 10 ADCERN C[C@H]1C[C@@H]1C(=O)C(=O)[C@H]1C[C@H]1C 307720794 572790413 /nfs/dbraw/zinc/79/04/13/572790413.db2.gz PKVQSCUXHLTLPA-YWIQKCBGSA-N 0 0 166.220 1.437 10 10 ADCERN CO[C@@]12C[C@H](C)CCC1=C(C)[C@H](O)O2 307703259 572790760 /nfs/dbraw/zinc/79/07/60/572790760.db2.gz VLLRKQRIPBXBIV-AVPPRXQKSA-N 0 0 198.262 1.814 10 10 ADCERN Oc1cc2nc3n(c2cc1O)CCC3 141638539 572790986 /nfs/dbraw/zinc/79/09/86/572790986.db2.gz OAJUENAMIGITLI-UHFFFAOYSA-N 0 0 190.202 1.394 10 10 ADCERN CCOC(=O)C(Cl)=C[O-] 117819302 572791086 /nfs/dbraw/zinc/79/10/86/572791086.db2.gz OQIYGSPEMWMAFA-ONEGZZNKSA-N 0 0 150.561 1.188 10 10 ADCERN OCc1sc2ccc(O)cc2c1O 307722960 572791235 /nfs/dbraw/zinc/79/12/35/572791235.db2.gz ZQUNFNMCZYBWQF-UHFFFAOYSA-N 0 0 196.227 1.805 10 10 ADCERN CCc1ccc(O)c(CNOC)c1 75067773 572798410 /nfs/dbraw/zinc/79/84/10/572798410.db2.gz JEMIMKBPJOMYBN-UHFFFAOYSA-N 0 0 181.235 1.606 10 10 ADCERN CONCc1cc(C)cc(C)c1O 75067769 572800301 /nfs/dbraw/zinc/80/03/01/572800301.db2.gz KWTGNZDWSSKBMV-UHFFFAOYSA-N 0 0 181.235 1.660 10 10 ADCERN COc1ccc2c(c1)CC(=O)CN2C 75067993 572803946 /nfs/dbraw/zinc/80/39/46/572803946.db2.gz VTTRJVUINSPZMZ-UHFFFAOYSA-N 0 0 191.230 1.257 10 10 ADCERN Cc1nn(C)c(C)c1[N+](=O)[N-]C#N 71341067 572805490 /nfs/dbraw/zinc/80/54/90/572805490.db2.gz XSUYKIBWCDGVCC-XFXZXTDPSA-N 0 0 179.183 1.112 10 10 ADCERN C=C(N=[N+]=[N-])C(=O)OCC 196686109 572806041 /nfs/dbraw/zinc/80/60/41/572806041.db2.gz LVFGFBHCDFCWEN-UHFFFAOYSA-N 0 0 141.130 1.374 10 10 ADCERN O=CC1C(=O)O[C@@H]2CCCC[C@H]12 307945380 572812072 /nfs/dbraw/zinc/81/20/72/572812072.db2.gz YTOLNTIVKNZDJG-BNJXCVJPSA-N 0 0 168.192 1.544 10 10 ADCERN Cc1cc(O)c2c(c1)C(=O)C[C@H]2[NH3+] 713761015 572823923 /nfs/dbraw/zinc/82/39/23/572823923.db2.gz NCAQBABLFQJUED-SSDOTTSWSA-N 0 0 177.203 1.287 10 10 ADCERN Cc1cc(O)c2c(c1)C(=O)C[C@@H]2[NH3+] 713761020 572824487 /nfs/dbraw/zinc/82/44/87/572824487.db2.gz NCAQBABLFQJUED-ZETCQYMHSA-N 0 0 177.203 1.287 10 10 ADCERN C=Cc1ccc(O)c([C@@H]([NH3+])CCO)c1 238557144 572824680 /nfs/dbraw/zinc/82/46/80/572824680.db2.gz UJDBWKXAPVUWQD-JTQLQIEISA-N 0 0 193.246 1.417 10 10 ADCERN C[C@@H]1CN(c2ccc(N)cc2)C(=O)O1 71483211 572825065 /nfs/dbraw/zinc/82/50/65/572825065.db2.gz DTUZQOGKKWIMRI-SSDOTTSWSA-N 0 0 192.218 1.614 10 10 ADCERN C[C@H]1COC(=O)N1c1ccc(N)cc1 71483209 572826415 /nfs/dbraw/zinc/82/64/15/572826415.db2.gz RERUGVFVUFCQKF-ZETCQYMHSA-N 0 0 192.218 1.614 10 10 ADCERN C[C@H]1CN(c2ccc(N)cc2)C(=O)O1 71483214 572826292 /nfs/dbraw/zinc/82/62/92/572826292.db2.gz DTUZQOGKKWIMRI-ZETCQYMHSA-N 0 0 192.218 1.614 10 10 ADCERN C[C@@H]1COC(=O)N1c1ccc(N)cc1 71483207 572826857 /nfs/dbraw/zinc/82/68/57/572826857.db2.gz RERUGVFVUFCQKF-SSDOTTSWSA-N 0 0 192.218 1.614 10 10 ADCERN [NH3+][C@H]1CC(=O)c2c(F)c(F)cc([O-])c21 713764184 572834310 /nfs/dbraw/zinc/83/43/10/572834310.db2.gz SQAHNIXTNPRTRW-BYPYZUCNSA-N 0 0 199.156 1.257 10 10 ADCERN [NH3+][C@@H]1CC(=O)c2c(F)c(F)cc([O-])c21 713764191 572834481 /nfs/dbraw/zinc/83/44/81/572834481.db2.gz SQAHNIXTNPRTRW-SCSAIBSYSA-N 0 0 199.156 1.257 10 10 ADCERN CC(=O)C(=O)CSCC(C)(C)C 307958031 572839039 /nfs/dbraw/zinc/83/90/39/572839039.db2.gz HRPGINKFUZYIIN-UHFFFAOYSA-N 0 0 188.292 1.924 10 10 ADCERN COCC(=O)c1ccsc1N 75491363 572847674 /nfs/dbraw/zinc/84/76/74/572847674.db2.gz LNTUGPRLJSRBBE-UHFFFAOYSA-N 0 0 171.221 1.159 10 10 ADCERN Nc1sccc1C(=O)c1ccon1 75491489 572848248 /nfs/dbraw/zinc/84/82/48/572848248.db2.gz DUHLMUOIMMOLEZ-UHFFFAOYSA-N 0 0 194.215 1.549 10 10 ADCERN Nc1sccc1C(=O)c1cn[nH]c1 75491500 572848294 /nfs/dbraw/zinc/84/82/94/572848294.db2.gz PYFSFMKZCHDTLT-UHFFFAOYSA-N 0 0 193.231 1.284 10 10 ADCERN Nc1sccc1C(=O)c1cnco1 75491572 572848927 /nfs/dbraw/zinc/84/89/27/572848927.db2.gz HNWOMLROIQQDED-UHFFFAOYSA-N 0 0 194.215 1.549 10 10 ADCERN Nc1sccc1C(=O)c1cc[nH]c1 75491457 572849005 /nfs/dbraw/zinc/84/90/05/572849005.db2.gz KIPFBYNCIQWRHP-UHFFFAOYSA-N 0 0 192.243 1.889 10 10 ADCERN Nc1sccc1C(=O)c1ncco1 75491517 572849220 /nfs/dbraw/zinc/84/92/20/572849220.db2.gz HTRFTGHKMPSPRS-UHFFFAOYSA-N 0 0 194.215 1.549 10 10 ADCERN Nc1sccc1C(=O)c1cc[nH]n1 75491532 572849664 /nfs/dbraw/zinc/84/96/64/572849664.db2.gz BYKVIEYFAFEFKJ-UHFFFAOYSA-N 0 0 193.231 1.284 10 10 ADCERN Nc1sccc1C(=O)c1cnoc1 75491498 572850542 /nfs/dbraw/zinc/85/05/42/572850542.db2.gz OXQLQOPBCVFIAE-UHFFFAOYSA-N 0 0 194.215 1.549 10 10 ADCERN [N-]=[N+]=NCCC(=O)c1ccccn1 75457500 572854895 /nfs/dbraw/zinc/85/48/95/572854895.db2.gz KBLXGAUYENKIEP-UHFFFAOYSA-N 0 0 176.179 1.965 10 10 ADCERN [N-]=[N+]=NCCC(=O)c1cccnc1 75457487 572856015 /nfs/dbraw/zinc/85/60/15/572856015.db2.gz KIAGLKTXBDZIBN-UHFFFAOYSA-N 0 0 176.179 1.965 10 10 ADCERN [N-]=[N+]=NCCC(=O)c1ccncc1 75457490 572856905 /nfs/dbraw/zinc/85/69/05/572856905.db2.gz WGGLWFWHNJPTHW-UHFFFAOYSA-N 0 0 176.179 1.965 10 10 ADCERN C/C=C/c1cc(O)cc(O)c1O 75547048 572859000 /nfs/dbraw/zinc/85/90/00/572859000.db2.gz XKAFGUQYHJPPCB-NSCUHMNNSA-N 0 0 166.176 1.837 10 10 ADCERN [N-]=[N+]=NCc1n[nH]nc1CN=[N+]=[N-] 238593763 572859494 /nfs/dbraw/zinc/85/94/94/572859494.db2.gz CRAAPZLWLQECPB-UHFFFAOYSA-N 0 0 179.147 1.425 10 10 ADCERN C=CC1=C(C)CC(=O)NC1=O 75539060 572877085 /nfs/dbraw/zinc/87/70/85/572877085.db2.gz QYCQQNYJYZCCFM-UHFFFAOYSA-N 0 0 151.165 1.444 10 10 ADCERN CN(C)c1ccc(C(N)C=O)cc1 308162387 572877343 /nfs/dbraw/zinc/87/73/43/572877343.db2.gz NLTSKBGHUPSXBH-JXMROGBWSA-N 0 0 178.235 1.568 10 10 ADCERN Nc1ccc(CCc2ncccn2)cc1 75601341 572882808 /nfs/dbraw/zinc/88/28/08/572882808.db2.gz CECYZKHKRQIKET-UHFFFAOYSA-N 0 0 199.257 1.844 10 10 ADCERN CC/C(=C\c1ccc(O)c(O)c1)CO 86209035 572888342 /nfs/dbraw/zinc/88/83/42/572888342.db2.gz HGVGKZUMBGASPK-VMPITWQZSA-N 0 0 194.230 1.884 10 10 ADCERN [NH3+][C@@H]1CC(=O)c2c(F)cc(F)c([O-])c21 713772673 572897181 /nfs/dbraw/zinc/89/71/81/572897181.db2.gz GLFNCTWCPBCYSE-RXMQYKEDSA-N 0 0 199.156 1.257 10 10 ADCERN [NH3+][C@H]1CC(=O)c2c(F)cc(F)c([O-])c21 713772675 572896846 /nfs/dbraw/zinc/89/68/46/572896846.db2.gz GLFNCTWCPBCYSE-YFKPBYRVSA-N 0 0 199.156 1.257 10 10 ADCERN Nc1ccc(-n2ccnc2C=O)cc1 75844206 572905848 /nfs/dbraw/zinc/90/58/48/572905848.db2.gz KMOSTJYEVMGWJZ-UHFFFAOYSA-N 0 0 187.202 1.267 10 10 ADCERN NC(=O)C(C=O)c1ccccc1 116710466 572918707 /nfs/dbraw/zinc/91/87/07/572918707.db2.gz SWBPHQKGPHEFLH-VURMDHGXSA-N 0 0 163.176 1.071 10 10 ADCERN CC(=O)C=C(O)C(=O)C(C)(C)C 238079426 572922330 /nfs/dbraw/zinc/92/23/30/572922330.db2.gz GXMHJRHJPWPINB-UHFFFAOYSA-N 0 0 170.208 1.150 10 10 ADCERN CC(=O)CCCCC(=O)C(C)=O 238095196 572927588 /nfs/dbraw/zinc/92/75/88/572927588.db2.gz CGRGMBBCFOMXDA-UHFFFAOYSA-N 0 0 170.208 1.294 10 10 ADCERN CCN(Cc1ccc(N)cc1)OC 308206175 572935236 /nfs/dbraw/zinc/93/52/36/572935236.db2.gz YZANLYOAPKLAOB-UHFFFAOYSA-N 0 0 180.251 1.652 10 10 ADCERN CC(=O)C(=O)CCCC(C)C 238138273 572940148 /nfs/dbraw/zinc/94/01/48/572940148.db2.gz YSSHHUKRVIQHMU-UHFFFAOYSA-N 0 0 156.225 1.971 10 10 ADCERN [NH3+][C@H]1COc2cc(F)c(F)c([O-])c21 713785214 572943124 /nfs/dbraw/zinc/94/31/24/572943124.db2.gz SDBCBENXXXNEJB-BYPYZUCNSA-N 0 0 187.145 1.063 10 10 ADCERN [NH3+][C@@H]1COc2cc(F)c(F)c([O-])c21 713785216 572943607 /nfs/dbraw/zinc/94/36/07/572943607.db2.gz SDBCBENXXXNEJB-SCSAIBSYSA-N 0 0 187.145 1.063 10 10 ADCERN C[C@@H]1Cc2ccc(O)c(O)c2N1 713786371 572944642 /nfs/dbraw/zinc/94/46/42/572944642.db2.gz YWDUZQQQHBXJIX-RXMQYKEDSA-N 0 0 165.192 1.454 10 10 ADCERN C[C@H]1Cc2ccc(O)c(O)c2N1 713786378 572944695 /nfs/dbraw/zinc/94/46/95/572944695.db2.gz YWDUZQQQHBXJIX-YFKPBYRVSA-N 0 0 165.192 1.454 10 10 ADCERN CC(=O)OCCNc1ccc(N)cc1 238146449 572949856 /nfs/dbraw/zinc/94/98/56/572949856.db2.gz OASBVZAGALYCAY-UHFFFAOYSA-N 0 0 194.234 1.244 10 10 ADCERN C[NH2+][C@H](C(=O)[O-])c1cc(C)ccc1O 76171603 572952265 /nfs/dbraw/zinc/95/22/65/572952265.db2.gz CROZNTKJBSVZOW-VIFPVBQESA-N 0 0 195.218 1.046 10 10 ADCERN CCC(=O)C(=O)c1cccs1 58518222 572951949 /nfs/dbraw/zinc/95/19/49/572951949.db2.gz OLMMKNCWRUILSJ-UHFFFAOYSA-N 0 0 168.217 1.910 10 10 ADCERN C[NH2+][C@@H](C(=O)[O-])c1cc(C)ccc1O 76171606 572953255 /nfs/dbraw/zinc/95/32/55/572953255.db2.gz CROZNTKJBSVZOW-SECBINFHSA-N 0 0 195.218 1.046 10 10 ADCERN [NH3+][C@@H]1CC(=O)c2cc(Cl)cc([O-])c21 713796322 572956929 /nfs/dbraw/zinc/95/69/29/572956929.db2.gz SFIIJWDPGFOLDX-ZCFIWIBFSA-N 0 0 197.621 1.632 10 10 ADCERN [NH3+][C@H]1CC(=O)c2cc(Cl)cc([O-])c21 713796312 572957342 /nfs/dbraw/zinc/95/73/42/572957342.db2.gz SFIIJWDPGFOLDX-LURJTMIESA-N 0 0 197.621 1.632 10 10 ADCERN O=C1C(=O)C2CCCC1CCC2 196722144 572961395 /nfs/dbraw/zinc/96/13/95/572961395.db2.gz JEIDIMWVVVSPBU-UHFFFAOYSA-N 0 0 166.220 1.725 10 10 ADCERN CC(=O)CC(=O)Nc1ccc(N)cc1 59210617 572968331 /nfs/dbraw/zinc/96/83/31/572968331.db2.gz GGXAKQQKCYFCHS-UHFFFAOYSA-N 0 0 192.218 1.186 10 10 ADCERN C[O+]=NN(O)c1c(C)n[nH]c1C 59366356 572969772 /nfs/dbraw/zinc/96/97/72/572969772.db2.gz NSKHIIFXCWNXTM-KTKRTIGZSA-N 0 0 170.172 1.182 10 10 ADCERN CC(=O)[C@@](C)(CN=[N+]=[N-])N=[N+]=[N-] 238180039 572970152 /nfs/dbraw/zinc/97/01/52/572970152.db2.gz JSPNTMUSTOXFIF-RXMQYKEDSA-N 0 0 168.160 1.955 10 10 ADCERN Cc1ccc(O)c(Cn2ccnc2)c1 59520718 572974104 /nfs/dbraw/zinc/97/41/04/572974104.db2.gz GLILVIZJVARRNX-UHFFFAOYSA-N 0 0 188.230 1.945 10 10 ADCERN CC(=O)CCC(=O)C(=O)C(C)C 238186230 572975094 /nfs/dbraw/zinc/97/50/94/572975094.db2.gz JETLGTIMQDIWBM-UHFFFAOYSA-N 0 0 170.208 1.150 10 10 ADCERN CC(C)C(=O)COc1ccc(N)cc1 238189902 572977455 /nfs/dbraw/zinc/97/74/55/572977455.db2.gz TVVORCSHLKXVRS-UHFFFAOYSA-N 0 0 193.246 1.873 10 10 ADCERN CCCCC(C=O)C(=O)OC 238188565 572977627 /nfs/dbraw/zinc/97/76/27/572977627.db2.gz HMBZVGNGHJORHD-VOTSOKGWSA-N 0 0 158.197 1.792 10 10 ADCERN CCC(=O)C(=O)C(=O)CC(C)C 238188764 572977820 /nfs/dbraw/zinc/97/78/20/572977820.db2.gz BQJJTUFHJOOJCM-UHFFFAOYSA-N 0 0 170.208 1.150 10 10 ADCERN CCCc1cc(O)c(O)c(O)c1 59644613 572978060 /nfs/dbraw/zinc/97/80/60/572978060.db2.gz VDAIVYPWYSEYDS-UHFFFAOYSA-N 0 0 168.192 1.756 10 10 ADCERN Cc1c(C2(O)CC2)cc(O)c(O)c1C 258207452 572993158 /nfs/dbraw/zinc/99/31/58/572993158.db2.gz ZAAJRJKSUFHRBY-UHFFFAOYSA-N 0 0 194.230 1.696 10 10 ADCERN C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1[O-] 104526037 572994078 /nfs/dbraw/zinc/99/40/78/572994078.db2.gz PHPUBXXKYFOPBH-ZCFIWIBFSA-N 0 0 196.206 1.581 10 10 ADCERN OCCCc1ccc(F)c(O)c1O 258207584 572993253 /nfs/dbraw/zinc/99/32/53/572993253.db2.gz ZCPZUJVCWIQTTL-UHFFFAOYSA-N 0 0 186.182 1.162 10 10 ADCERN [NH3+][C@@H]1CCCc2c(F)ccc(O)c21 104526331 572993821 /nfs/dbraw/zinc/99/38/21/572993821.db2.gz AVDSKSURNPVGTO-MRVPVSSYSA-N 0 0 181.210 1.867 10 10 ADCERN C[NH2+][C@H](C)c1ccc(O)c(O)c1O 104525074 572995027 /nfs/dbraw/zinc/99/50/27/572995027.db2.gz OGCYYSKTOMEMSP-RXMQYKEDSA-N 0 0 183.207 1.084 10 10 ADCERN CC(=O)C(=O)[C@H]1CC=C(C)CC1 238241604 572995861 /nfs/dbraw/zinc/99/58/61/572995861.db2.gz BOBOEZNAHSNBRQ-VIFPVBQESA-N 0 0 166.220 1.891 10 10 ADCERN CCC(=O)c1cc(O)c(O)c(OC)c1 238241337 572996683 /nfs/dbraw/zinc/99/66/83/572996683.db2.gz SBKWBAMSCHRKJD-UHFFFAOYSA-N 0 0 196.202 1.699 10 10 ADCERN [NH3+][C@@H]1CCOc2cccc(O)c21 104526683 572996757 /nfs/dbraw/zinc/99/67/57/572996757.db2.gz NJFPPJLVHCNRGC-ZCFIWIBFSA-N 0 0 165.192 1.175 10 10 ADCERN O=C1C[C@H](c2ccccc2)C1=O 104529838 572997281 /nfs/dbraw/zinc/99/72/81/572997281.db2.gz RLIGHGKOHGETFZ-MRVPVSSYSA-N 0 0 160.172 1.312 10 10 ADCERN C[NH2+][C@H](C)c1cc(O)c(O)c(O)c1 104525067 572997180 /nfs/dbraw/zinc/99/71/80/572997180.db2.gz UNDYXWLSMSTSHS-RXMQYKEDSA-N 0 0 183.207 1.084 10 10 ADCERN CC1(C)C[C@@H]2C[C@H]1C(=O)C2=O 238241966 572997223 /nfs/dbraw/zinc/99/72/23/572997223.db2.gz DCJMEAGKLREDLY-WDSKDSINSA-N 0 0 152.193 1.191 10 10 ADCERN O=C1C[C@@H](c2ccccc2)C1=O 104529835 572997729 /nfs/dbraw/zinc/99/77/29/572997729.db2.gz RLIGHGKOHGETFZ-QMMMGPOBSA-N 0 0 160.172 1.312 10 10 ADCERN O=[N+]([O-])c1cccc([C@@H]2CC[NH2+]2)c1[O-] 104531236 572997931 /nfs/dbraw/zinc/99/79/31/572997931.db2.gz JGWWHAGHEYQRTK-ZETCQYMHSA-N 0 0 194.190 1.335 10 10 ADCERN Oc1ccc(O)c([C@@H]2CCCC[NH2+]2)c1 104526265 572998287 /nfs/dbraw/zinc/99/82/87/572998287.db2.gz SQROQCQCYPBDBQ-JTQLQIEISA-N 0 0 193.246 1.912 10 10 ADCERN Cc1ccc(/N=N/C(=S)NN)cc1 104544225 573002060 /nfs/dbraw/zinc/00/20/60/573002060.db2.gz TXXWAAJZVKHXKR-VAWYXSNFSA-N 0 0 194.263 1.827 10 10 ADCERN Oc1ccc(F)c(CC2(O)CC2)c1O 258214367 573003635 /nfs/dbraw/zinc/00/36/35/573003635.db2.gz ZUOQDFIBVLSXAC-UHFFFAOYSA-N 0 0 198.193 1.304 10 10 ADCERN CCc1ccc(OC)c(O)c1CNO 258215922 573004008 /nfs/dbraw/zinc/00/40/08/573004008.db2.gz ZWXOOBDFLOLRJM-UHFFFAOYSA-N 0 0 197.234 1.442 10 10 ADCERN ONCc1cc(C(F)F)ccc1O 258214342 573004097 /nfs/dbraw/zinc/00/40/97/573004097.db2.gz ZTXKZVXJZLVHID-UHFFFAOYSA-N 0 0 189.161 1.809 10 10 ADCERN Nc1ccc(NCl)cc1 104558002 573004374 /nfs/dbraw/zinc/00/43/74/573004374.db2.gz YOJKEVXNAVNUGW-UHFFFAOYSA-N 0 0 142.589 1.835 10 10 ADCERN CC(=S)C=C(C)N 104556817 573005715 /nfs/dbraw/zinc/00/57/15/573005715.db2.gz RFWRLVYCCWTSFA-ARJAWSKDSA-N 0 0 115.201 1.239 10 10 ADCERN COc1ccc(N(C)C)cc1CNO 258214215 573006499 /nfs/dbraw/zinc/00/64/99/573006499.db2.gz ZQOLEACBVMPWEV-UHFFFAOYSA-N 0 0 196.250 1.240 10 10 ADCERN CCNc1cc(O)c(O)cc1C 238251935 573006574 /nfs/dbraw/zinc/00/65/74/573006574.db2.gz QCKSHCGIGULQLK-UHFFFAOYSA-N 0 0 167.208 1.838 10 10 ADCERN CONCc1cc(C)c(OC)cc1O 258216011 573006734 /nfs/dbraw/zinc/00/67/34/573006734.db2.gz ZYGCCLUDZYYZNY-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN CCC(C)(C)CC(=O)C(C)=O 238252162 573008427 /nfs/dbraw/zinc/00/84/27/573008427.db2.gz PIBJZUJATVIPNA-UHFFFAOYSA-N 0 0 156.225 1.971 10 10 ADCERN COc1cc(C(=O)C(C)=O)ccc1O 113541196 573010406 /nfs/dbraw/zinc/01/04/06/573010406.db2.gz BCUDLMOGCPZQHY-UHFFFAOYSA-N 0 0 194.186 1.173 10 10 ADCERN CCc1cc(F)c(O)c(CNOC)c1 258222201 573011838 /nfs/dbraw/zinc/01/18/38/573011838.db2.gz VBIMIVPSHJEHBG-UHFFFAOYSA-N 0 0 199.225 1.745 10 10 ADCERN CC1(C)C[C@](C)(Cl)C(=O)C1=O 238252563 573013271 /nfs/dbraw/zinc/01/32/71/573013271.db2.gz BSTOUIXDGAYUAK-QMMMGPOBSA-N 0 0 174.627 1.552 10 10 ADCERN CSc1ccc(C)c(O)c1CNO 258217605 573013647 /nfs/dbraw/zinc/01/36/47/573013647.db2.gz UPIXOWTVZOCABO-UHFFFAOYSA-N 0 0 199.275 1.901 10 10 ADCERN CC1(C)C[C@](C)(N=[N+]=[N-])NC(=S)N1 238252693 573014871 /nfs/dbraw/zinc/01/48/71/573014871.db2.gz PVTNZFPNZVTQOS-ZETCQYMHSA-N 0 0 199.283 1.659 10 10 ADCERN CONc1ccc(N)cc1 104565363 573018075 /nfs/dbraw/zinc/01/80/75/573018075.db2.gz IHWPTLPROWODBQ-UHFFFAOYSA-N 0 0 138.170 1.242 10 10 ADCERN Oc1cc2cc(O)c(O)cc2cc1O 113610512 573019462 /nfs/dbraw/zinc/01/94/62/573019462.db2.gz ZJASMNZFUUBMRG-UHFFFAOYSA-N 0 0 192.170 1.662 10 10 ADCERN CC(=O)C(C)=S(C)C 141718027 573022488 /nfs/dbraw/zinc/02/24/88/573022488.db2.gz ZJNJYBISFKEYAP-UHFFFAOYSA-N 0 0 132.228 1.296 10 10 ADCERN O=C1C[C@H]2CCCC[C@@H]2C1=O 141744796 573024070 /nfs/dbraw/zinc/02/40/70/573024070.db2.gz VYSBGFRPFIPZJT-RQJHMYQMSA-N 0 0 152.193 1.335 10 10 ADCERN [O-]c1cc(F)ccc1[C@H]1CC[NH2+]1 104573728 573024309 /nfs/dbraw/zinc/02/43/09/573024309.db2.gz NHJUTVNBQYJMAN-MRVPVSSYSA-N 0 0 167.183 1.566 10 10 ADCERN C=CC(=O)NCc1ccccc1O 113769741 573033037 /nfs/dbraw/zinc/03/30/37/573033037.db2.gz AJUYXNKDRPEUKI-UHFFFAOYSA-N 0 0 177.203 1.194 10 10 ADCERN C[C@H]([NH3+])c1ccc(C(=O)[O-])cc1O 104579088 573033046 /nfs/dbraw/zinc/03/30/46/573033046.db2.gz CREVTCXPLSAFMM-YFKPBYRVSA-N 0 0 181.191 1.110 10 10 ADCERN CC[C@H](O)Nc1ccc(N)cc1 113849310 573034474 /nfs/dbraw/zinc/03/44/74/573034474.db2.gz YBACFLGULMZMOV-VIFPVBQESA-N 0 0 166.224 1.409 10 10 ADCERN CO[C@H](C)Nc1ccc(N)cc1 113854055 573034874 /nfs/dbraw/zinc/03/48/74/573034874.db2.gz ZLWWTFCPEUKVAP-SSDOTTSWSA-N 0 0 166.224 1.673 10 10 ADCERN CO[C@@H](C)Nc1ccc(N)cc1 113854054 573036024 /nfs/dbraw/zinc/03/60/24/573036024.db2.gz ZLWWTFCPEUKVAP-ZETCQYMHSA-N 0 0 166.224 1.673 10 10 ADCERN COC[C@H]1CNc2ccccc2N1 88002004 573036226 /nfs/dbraw/zinc/03/62/26/573036226.db2.gz ODBSDBZKZCJAPM-MRVPVSSYSA-N 0 0 178.235 1.539 10 10 ADCERN CCN(O)c1ccc(N)cc1 113875943 573036869 /nfs/dbraw/zinc/03/68/69/573036869.db2.gz UWNPFCHHKQKITC-UHFFFAOYSA-N 0 0 152.197 1.484 10 10 ADCERN O=Cc1c(F)ccc(O)c1O 113867879 573038743 /nfs/dbraw/zinc/03/87/43/573038743.db2.gz WMIMSXVENWNCNJ-UHFFFAOYSA-N 0 0 156.112 1.049 10 10 ADCERN CC[C@@H](O)Nc1ccc(N)cc1 113849307 573039038 /nfs/dbraw/zinc/03/90/38/573039038.db2.gz YBACFLGULMZMOV-SECBINFHSA-N 0 0 166.224 1.409 10 10 ADCERN Cc1c[nH]c2cc(O)c(O)cc12 113827712 573039499 /nfs/dbraw/zinc/03/94/99/573039499.db2.gz ZUTZCXDHPIACCR-UHFFFAOYSA-N 0 0 163.176 1.888 10 10 ADCERN COC[C@@H]1CNc2ccccc2N1 88002003 573040608 /nfs/dbraw/zinc/04/06/08/573040608.db2.gz ODBSDBZKZCJAPM-QMMMGPOBSA-N 0 0 178.235 1.539 10 10 ADCERN Cc1cc(F)c(O)c(CNO)c1 257933314 573042807 /nfs/dbraw/zinc/04/28/07/573042807.db2.gz BZAZRUVKZHROMU-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN Nc1ccc(CO[C@H]2CCOC2)cc1 82452719 573042873 /nfs/dbraw/zinc/04/28/73/573042873.db2.gz WXVPFUVFNUPBHG-NSHDSACASA-N 0 0 193.246 1.574 10 10 ADCERN CCOC(=O)c1cc(O)c(O)cc1C 238259401 573045019 /nfs/dbraw/zinc/04/50/19/573045019.db2.gz XPJYXMOETAOMOY-UHFFFAOYSA-N 0 0 196.202 1.583 10 10 ADCERN C1=CNc2ccccc2N1 104591251 573046713 /nfs/dbraw/zinc/04/67/13/573046713.db2.gz LPMASUTYBHSHIC-UHFFFAOYSA-N 0 0 132.166 1.995 10 10 ADCERN ONCc1c(O)ccc2c1CCC2 257935167 573048017 /nfs/dbraw/zinc/04/80/17/573048017.db2.gz CBVQAJKCVIIAAD-UHFFFAOYSA-N 0 0 179.219 1.360 10 10 ADCERN CCN(c1ccc(N)cc1)[C@@H](C)O 114025871 573049154 /nfs/dbraw/zinc/04/91/54/573049154.db2.gz BMMSRJQTOJOOBW-MRVPVSSYSA-N 0 0 180.251 1.433 10 10 ADCERN ONCc1cc(CF)ccc1O 257938144 573052067 /nfs/dbraw/zinc/05/20/67/573052067.db2.gz CQIMNWCIQALMBX-UHFFFAOYSA-N 0 0 171.171 1.341 10 10 ADCERN Nc1sccc1C=S 104592720 573052799 /nfs/dbraw/zinc/05/27/99/573052799.db2.gz ZDPCOPJNGSNTKE-UHFFFAOYSA-N 0 0 143.236 1.678 10 10 ADCERN CCN(c1ccc(N)cc1)[C@H](C)O 114025874 573053910 /nfs/dbraw/zinc/05/39/10/573053910.db2.gz BMMSRJQTOJOOBW-QMMMGPOBSA-N 0 0 180.251 1.433 10 10 ADCERN CC(C)c1ccc(CNO)c(O)c1 257936794 573054747 /nfs/dbraw/zinc/05/47/47/573054747.db2.gz CLEFEWVIYFISHI-UHFFFAOYSA-N 0 0 181.235 1.994 10 10 ADCERN Nc1ccc(NCc2ccon2)cc1 88052392 573055501 /nfs/dbraw/zinc/05/55/01/573055501.db2.gz GIMPKCBODXGLEB-UHFFFAOYSA-N 0 0 189.218 1.869 10 10 ADCERN CCO[C@@H]1CCCCC(=O)C1=O 238263240 573060837 /nfs/dbraw/zinc/06/08/37/573060837.db2.gz JAZZIONFCVZBMO-MRVPVSSYSA-N 0 0 170.208 1.104 10 10 ADCERN CCNC(=S)N=[N+]=[N-] 238263163 573061137 /nfs/dbraw/zinc/06/11/37/573061137.db2.gz YNUMYFPIILAKPN-UHFFFAOYSA-N 0 0 130.176 1.191 10 10 ADCERN CCC(C=O)C(=O)OC 114089773 573062396 /nfs/dbraw/zinc/06/23/96/573062396.db2.gz YMJZVGBJAPAZLN-PLNGDYQASA-N 0 0 130.143 1.011 10 10 ADCERN CCC(C=O)C(=O)OC 114089772 573062842 /nfs/dbraw/zinc/06/28/42/573062842.db2.gz YMJZVGBJAPAZLN-SNAWJCMRSA-N 0 0 130.143 1.011 10 10 ADCERN Nc1sccc1C(=O)NC1CCC1 257939510 573064681 /nfs/dbraw/zinc/06/46/81/573064681.db2.gz QNELRABUUUZKPG-UHFFFAOYSA-N 0 0 196.275 1.613 10 10 ADCERN CNC(=O)/N=N/C(C)(C)C 104608145 573069702 /nfs/dbraw/zinc/06/97/02/573069702.db2.gz JROKMHFGRZHLNX-CMDGGOBGSA-N 0 0 143.190 1.577 10 10 ADCERN Nc1ccc(-n2cnc(Cl)n2)cc1 141891453 573073258 /nfs/dbraw/zinc/07/32/58/573073258.db2.gz NKJVNYLSMLSKMA-UHFFFAOYSA-N 0 0 194.625 1.503 10 10 ADCERN COc1cc(O)c(O)cc1C 114353799 573074574 /nfs/dbraw/zinc/07/45/74/573074574.db2.gz HDRMUJIPSHKUMK-UHFFFAOYSA-N 0 0 154.165 1.415 10 10 ADCERN CC[C@@H]([NH3+])c1c(O)ccc(F)c1[O-] 238269159 573074710 /nfs/dbraw/zinc/07/47/10/573074710.db2.gz DBLNCHMUTOIHSJ-ZCFIWIBFSA-N 0 0 185.198 1.647 10 10 ADCERN CCCN[C@@H](C)/N=N/C 104616410 573077178 /nfs/dbraw/zinc/07/71/78/573077178.db2.gz MSRXPKVAMVIBGT-LPWOPMKCSA-N 0 0 129.207 1.414 10 10 ADCERN C/N=N/[C@H](NC)C(C)C 104616418 573079212 /nfs/dbraw/zinc/07/92/12/573079212.db2.gz ZMUQUEMCPWVSRK-XUMAMVKVSA-N 0 0 129.207 1.270 10 10 ADCERN CC1C=NC(=S)SC1 104617626 573079677 /nfs/dbraw/zinc/07/96/77/573079677.db2.gz YVVYCZIJWXPTJU-UHFFFAOYSA-N 0 0 145.252 1.512 10 10 ADCERN C/N=N/[C@@H](NC)C(C)C 104616423 573079882 /nfs/dbraw/zinc/07/98/82/573079882.db2.gz ZMUQUEMCPWVSRK-DWEIFXPVSA-N 0 0 129.207 1.270 10 10 ADCERN CCCN[C@H](C)/N=N/C 104616412 573079963 /nfs/dbraw/zinc/07/99/63/573079963.db2.gz MSRXPKVAMVIBGT-OQHQPDIQSA-N 0 0 129.207 1.414 10 10 ADCERN Nc1ccc(C=S)cc1 114480979 573081493 /nfs/dbraw/zinc/08/14/93/573081493.db2.gz ZBCHUDSMHSEQEM-UHFFFAOYSA-N 0 0 137.207 1.617 10 10 ADCERN CC[S@](=O)c1cccc(O)c1O 238271652 573083496 /nfs/dbraw/zinc/08/34/96/573083496.db2.gz NVMVTRYGKXZGSW-LBPRGKRZSA-N 0 0 186.232 1.225 10 10 ADCERN Oc1ccc(CC2(O)CC2)cc1O 257942471 573084782 /nfs/dbraw/zinc/08/47/82/573084782.db2.gz DLPKZFKKHFWOAY-UHFFFAOYSA-N 0 0 180.203 1.165 10 10 ADCERN CC[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1O 238271367 573086982 /nfs/dbraw/zinc/08/69/82/573086982.db2.gz HXVGNQWNQIBDHG-MRVPVSSYSA-N 0 0 195.218 1.500 10 10 ADCERN S=C1N=CCCS1 104624765 573088604 /nfs/dbraw/zinc/08/86/04/573088604.db2.gz RELHAAQTWDMUKE-UHFFFAOYSA-N 0 0 131.225 1.121 10 10 ADCERN CN(C)c1ccc(/C=C\NC=O)cc1 308259632 573090510 /nfs/dbraw/zinc/09/05/10/573090510.db2.gz GWWSDFOQIDUTTK-FPLPWBNLSA-N 0 0 190.246 1.469 10 10 ADCERN Nc1ccc(C[C@H]2CCOC2)cc1 257943299 573091927 /nfs/dbraw/zinc/09/19/27/573091927.db2.gz VGQSXBJTBUASSC-SNVBAGLBSA-N 0 0 177.247 1.848 10 10 ADCERN N=NC(=O)c1nccs1 224823928 573092193 /nfs/dbraw/zinc/09/21/93/573092193.db2.gz OBCIYIODGTUHQF-UHFFFAOYSA-N 0 0 141.155 1.314 10 10 ADCERN CCNC=CC(C)=S 104629816 573093551 /nfs/dbraw/zinc/09/35/51/573093551.db2.gz SWTMIOGNVPECRM-SNAWJCMRSA-N 0 0 129.228 1.499 10 10 ADCERN C[C@H]1CC=NC(=S)S1 104630318 573094400 /nfs/dbraw/zinc/09/44/00/573094400.db2.gz FGLNTFSSXCTDRS-BYPYZUCNSA-N 0 0 145.252 1.510 10 10 ADCERN CCC(=S)C=CNC 104629810 573095199 /nfs/dbraw/zinc/09/51/99/573095199.db2.gz HVFPPFAHQBPBKI-SNAWJCMRSA-N 0 0 129.228 1.499 10 10 ADCERN CC[C@@H]([NH3+])c1cc(O)cc(F)c1O 238276324 573095221 /nfs/dbraw/zinc/09/52/21/573095221.db2.gz AUPRKBIISHQIDM-MRVPVSSYSA-N 0 0 185.198 1.647 10 10 ADCERN CNC(C)=CC(C)=S 104629586 573095268 /nfs/dbraw/zinc/09/52/68/573095268.db2.gz PXHHOAYTLFJTAI-SNAWJCMRSA-N 0 0 129.228 1.499 10 10 ADCERN CC[C@@H]([NH3+])c1cc(O)c(C)cc1O 238276009 573095429 /nfs/dbraw/zinc/09/54/29/573095429.db2.gz PEKCZUXGSOOJCS-MRVPVSSYSA-N 0 0 181.235 1.816 10 10 ADCERN CC[C@@H]([NH3+])c1cc(O)c(O)cc1O 238276183 573095752 /nfs/dbraw/zinc/09/57/52/573095752.db2.gz HUAVAQHGGYCXNA-ZCFIWIBFSA-N 0 0 183.207 1.213 10 10 ADCERN CC[C@@H]([NH3+])c1cc(O)c(F)cc1O 238276070 573096734 /nfs/dbraw/zinc/09/67/34/573096734.db2.gz QZDOMESVSLVPME-SSDOTTSWSA-N 0 0 185.198 1.647 10 10 ADCERN CC[C@@H]([NH3+])c1cc(O)c(OC)cc1O 238276207 573096798 /nfs/dbraw/zinc/09/67/98/573096798.db2.gz IFUGFZZOEFLTNL-SSDOTTSWSA-N 0 0 197.234 1.516 10 10 ADCERN CCOc1ccc(C(C)=O)c(O)c1O 238276838 573096852 /nfs/dbraw/zinc/09/68/52/573096852.db2.gz AIVDSQDKMBLGCC-UHFFFAOYSA-N 0 0 196.202 1.699 10 10 ADCERN COc1ccc(N(C)C)cc1CON 257943666 573097449 /nfs/dbraw/zinc/09/74/49/573097449.db2.gz ADXKSBFWYCMCIY-UHFFFAOYSA-N 0 0 196.250 1.152 10 10 ADCERN Nc1ccc(N2CC=CC2)cc1 114612824 573098911 /nfs/dbraw/zinc/09/89/11/573098911.db2.gz SCFMSWWOILOHCW-UHFFFAOYSA-N 0 0 160.220 1.645 10 10 ADCERN CCSCc1[nH]cnc1N 257941168 573101775 /nfs/dbraw/zinc/10/17/75/573101775.db2.gz QTAYCKFKPFUHOO-UHFFFAOYSA-N 0 0 157.242 1.245 10 10 ADCERN CC[C@@H]([NH3+])c1ccc(N)c(F)c1O 238280154 573107729 /nfs/dbraw/zinc/10/77/29/573107729.db2.gz NUBIVAMUQDQIJX-ZCFIWIBFSA-N 0 0 184.214 1.523 10 10 ADCERN CC(=O)C(=O)CC(C)(C)C 142062610 573116221 /nfs/dbraw/zinc/11/62/21/573116221.db2.gz AMPOMCUJFOMXKO-UHFFFAOYSA-N 0 0 142.198 1.581 10 10 ADCERN N#CNc1ccc(N)cc1 104644139 573116677 /nfs/dbraw/zinc/11/66/77/573116677.db2.gz NRZZJDPJVVRJIB-UHFFFAOYSA-N 0 0 133.154 1.162 10 10 ADCERN CC(=O)N(C)Cc1cc(C)ccc1O 238288433 573116834 /nfs/dbraw/zinc/11/68/34/573116834.db2.gz PVCSRCVRLHZWDU-UHFFFAOYSA-N 0 0 193.246 1.679 10 10 ADCERN NC1=CC(=S)CCC1 104651201 573118965 /nfs/dbraw/zinc/11/89/65/573118965.db2.gz RNEBOUHJCYXQRL-UHFFFAOYSA-N 0 0 127.212 1.383 10 10 ADCERN CCN1C(=O)C(=CO)SC1=S 238287779 573119082 /nfs/dbraw/zinc/11/90/82/573119082.db2.gz HVHFTHHDDNPUPH-ONEGZZNKSA-N 0 0 189.261 1.266 10 10 ADCERN Cc1cc(C2(O)CC2)cc(O)c1O 257947195 573119561 /nfs/dbraw/zinc/11/95/61/573119561.db2.gz FFCQGDRMGUWEBC-UHFFFAOYSA-N 0 0 180.203 1.388 10 10 ADCERN C[C@@H](CC[NH3+])c1cc(O)c(O)c(F)c1 258233728 573121118 /nfs/dbraw/zinc/12/11/18/573121118.db2.gz WBRBRTLKSKZAIM-LURJTMIESA-N 0 0 199.225 1.689 10 10 ADCERN Nc1cc(-c2cccc(O)c2O)no1 257947819 573122529 /nfs/dbraw/zinc/12/25/29/573122529.db2.gz AQJGANVPRUEYLO-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN C[C@H](CC[NH3+])c1cc(O)c(O)c(F)c1 258233731 573122826 /nfs/dbraw/zinc/12/28/26/573122826.db2.gz WBRBRTLKSKZAIM-ZCFIWIBFSA-N 0 0 199.225 1.689 10 10 ADCERN CCc1cccc(CNOC)c1O 257950212 573125822 /nfs/dbraw/zinc/12/58/22/573125822.db2.gz FOZQSLISJXSFDO-UHFFFAOYSA-N 0 0 181.235 1.606 10 10 ADCERN Cc1c([C@H](C)O)cc(O)c(O)c1C 257949644 573125848 /nfs/dbraw/zinc/12/58/48/573125848.db2.gz AUOORJCVUTUSHR-ZETCQYMHSA-N 0 0 182.219 1.768 10 10 ADCERN Cc1c([C@@H](C)O)cc(O)c(O)c1C 257949642 573127220 /nfs/dbraw/zinc/12/72/20/573127220.db2.gz AUOORJCVUTUSHR-SSDOTTSWSA-N 0 0 182.219 1.768 10 10 ADCERN Nc1ccsc1C=S 104651839 573127325 /nfs/dbraw/zinc/12/73/25/573127325.db2.gz ILZVEIPSWGEUBD-UHFFFAOYSA-N 0 0 143.236 1.678 10 10 ADCERN CN(C)c1ccc(N=NC(N)=O)cc1 308273160 573130686 /nfs/dbraw/zinc/13/06/86/573130686.db2.gz GNWYUPQAANEWFB-UHFFFAOYSA-N 0 0 192.222 1.915 10 10 ADCERN CN(O)N=Nc1ccc(C(N)=O)cc1 308278361 573132488 /nfs/dbraw/zinc/13/24/88/573132488.db2.gz TZAVKUPEOLJMDE-UHFFFAOYSA-N 0 0 194.194 1.105 10 10 ADCERN Oc1ccc(CC2(O)CC2)c(F)c1O 257951672 573133003 /nfs/dbraw/zinc/13/30/03/573133003.db2.gz AVYJOESBVNRGPD-UHFFFAOYSA-N 0 0 198.193 1.304 10 10 ADCERN CN(C)c1ccc2c(c1)[C@H]([NH3+])CO2 104659675 573135454 /nfs/dbraw/zinc/13/54/54/573135454.db2.gz SLFXCKSXFCDTIV-SECBINFHSA-N 0 0 178.235 1.145 10 10 ADCERN CONCc1cc2c(cc1O)CCC2 257951720 573135469 /nfs/dbraw/zinc/13/54/69/573135469.db2.gz AYSNDUHHXHSJJG-UHFFFAOYSA-N 0 0 193.246 1.532 10 10 ADCERN CC[C@H](NC(C)=O)c1ccccc1O 238283237 573135999 /nfs/dbraw/zinc/13/59/99/573135999.db2.gz RNQSUOMEQZBOGS-JTQLQIEISA-N 0 0 193.246 1.979 10 10 ADCERN CCOC(=O)c1c(C)ccc(O)c1O 238298989 573136706 /nfs/dbraw/zinc/13/67/06/573136706.db2.gz PFFLVPQBBQQQET-UHFFFAOYSA-N 0 0 196.202 1.583 10 10 ADCERN COC[C@@H]([NH3+])c1cc(C)ccc1O 104659637 573137442 /nfs/dbraw/zinc/13/74/42/573137442.db2.gz LZTNMXJDVQBJPK-SECBINFHSA-N 0 0 181.235 1.347 10 10 ADCERN CCc1nn[nH]c1CN=[N+]=[N-] 238289485 573138808 /nfs/dbraw/zinc/13/88/08/573138808.db2.gz XMVBREDEWATZTD-UHFFFAOYSA-N 0 0 152.161 1.177 10 10 ADCERN CCc1nn[nH]c1[C@@H](C)N=[N+]=[N-] 238289499 573139524 /nfs/dbraw/zinc/13/95/24/573139524.db2.gz ZZKREQICAQXESX-SCSAIBSYSA-N 0 0 166.188 1.738 10 10 ADCERN COC[C@@H]([NH3+])c1ccccc1O 104659621 573139628 /nfs/dbraw/zinc/13/96/28/573139628.db2.gz GSVFNSYJFVVVBG-MRVPVSSYSA-N 0 0 167.208 1.038 10 10 ADCERN Oc1ccccc1[C@@H]1CCON1 258548049 573140964 /nfs/dbraw/zinc/14/09/64/573140964.db2.gz PCQHXPXNXIZYKR-QMMMGPOBSA-N 0 0 165.192 1.358 10 10 ADCERN CCc1nn[nH]c1[C@H](C)N=[N+]=[N-] 238289506 573141194 /nfs/dbraw/zinc/14/11/94/573141194.db2.gz ZZKREQICAQXESX-BYPYZUCNSA-N 0 0 166.188 1.738 10 10 ADCERN CCc1c(C)c(O)c(O)c(C)c1O 238289826 573141339 /nfs/dbraw/zinc/14/13/39/573141339.db2.gz ZTLCOVJWBARAAX-UHFFFAOYSA-N 0 0 182.219 1.983 10 10 ADCERN CCc1c(C)c(O)c(C)c(O)c1O 238289767 573141975 /nfs/dbraw/zinc/14/19/75/573141975.db2.gz OEIMSALFFWXMOA-UHFFFAOYSA-N 0 0 182.219 1.983 10 10 ADCERN Oc1ccccc1[C@H]1CCON1 258548046 573144824 /nfs/dbraw/zinc/14/48/24/573144824.db2.gz PCQHXPXNXIZYKR-MRVPVSSYSA-N 0 0 165.192 1.358 10 10 ADCERN CCN(CCc1ccc(N)cc1)OC 308507894 573145359 /nfs/dbraw/zinc/14/53/59/573145359.db2.gz AQIZLIHDVRPZQG-UHFFFAOYSA-N 0 0 194.278 1.695 10 10 ADCERN CN(N)Cc1cc(Cl)ccc1O 238290722 573148031 /nfs/dbraw/zinc/14/80/31/573148031.db2.gz SFDPJCGPYZPAQA-UHFFFAOYSA-N 0 0 186.642 1.351 10 10 ADCERN CC(C)[C@H]1C(=O)C(=O)C[C@@H]1C 223915349 573154334 /nfs/dbraw/zinc/15/43/34/573154334.db2.gz OJFDCPUUMYVIDV-POYBYMJQSA-N 0 0 154.209 1.437 10 10 ADCERN CC(C)[C@@H]1C(=O)C(=O)C[C@H]1C 223915409 573154872 /nfs/dbraw/zinc/15/48/72/573154872.db2.gz OJFDCPUUMYVIDV-SVRRBLITSA-N 0 0 154.209 1.437 10 10 ADCERN ONCc1ccc2c(c1O)CCC2 257954136 573156364 /nfs/dbraw/zinc/15/63/64/573156364.db2.gz GDYPBELYJLVQST-UHFFFAOYSA-N 0 0 179.219 1.360 10 10 ADCERN CCSc1c(N)ccc(O)c1O 238293299 573158558 /nfs/dbraw/zinc/15/85/58/573158558.db2.gz IROOZEFZPSLQBP-UHFFFAOYSA-N 0 0 185.248 1.792 10 10 ADCERN CC(=O)[C@@H]([NH3+])c1cccc(F)c1[O-] 104671878 573160688 /nfs/dbraw/zinc/16/06/88/573160688.db2.gz DYCOUGBHGOSJPV-MRVPVSSYSA-N 0 0 183.182 1.120 10 10 ADCERN Oc1ccc2c(c1O)CCO2 258558634 573160815 /nfs/dbraw/zinc/16/08/15/573160815.db2.gz QHDCMSJFOLOAIO-UHFFFAOYSA-N 0 0 152.149 1.033 10 10 ADCERN C[C@H](NN(C)C)c1c(O)cccc1O 235507196 573161048 /nfs/dbraw/zinc/16/10/48/573161048.db2.gz MXEZCNZWCOPWPV-ZETCQYMHSA-N 0 0 196.250 1.225 10 10 ADCERN CC(=O)[C@H]([NH3+])c1cccc(F)c1[O-] 104671873 573162009 /nfs/dbraw/zinc/16/20/09/573162009.db2.gz DYCOUGBHGOSJPV-QMMMGPOBSA-N 0 0 183.182 1.120 10 10 ADCERN Oc1ccccc1CNn1cccc1 85828308 573165224 /nfs/dbraw/zinc/16/52/24/573165224.db2.gz MYUHPOIYKIEVML-UHFFFAOYSA-N 0 0 188.230 1.937 10 10 ADCERN CC(=O)[C@H]([NH3+])c1ccc(F)cc1[O-] 104675046 573167130 /nfs/dbraw/zinc/16/71/30/573167130.db2.gz NBKFTYZXEMDFEX-VIFPVBQESA-N 0 0 183.182 1.120 10 10 ADCERN CC[C@H](C(N)=O)c1cccc(O)c1O 238303239 573170591 /nfs/dbraw/zinc/17/05/91/573170591.db2.gz QWIMBUAZLGLIRO-LURJTMIESA-N 0 0 195.218 1.077 10 10 ADCERN CCc1cc(CNO)c(O)c(OC)c1 257958246 573171035 /nfs/dbraw/zinc/17/10/35/573171035.db2.gz BQJOQEOWMARJRD-UHFFFAOYSA-N 0 0 197.234 1.442 10 10 ADCERN CONCc1c(O)ccc(F)c1F 257958281 573172883 /nfs/dbraw/zinc/17/28/83/573172883.db2.gz BRFCTDXFMNHNBE-UHFFFAOYSA-N 0 0 189.161 1.321 10 10 ADCERN CN(C)/N=N/c1cccc(N)c1 238306494 573176265 /nfs/dbraw/zinc/17/62/65/573176265.db2.gz NPHBBKNETBQHMS-ZHACJKMWSA-N 0 0 164.212 1.829 10 10 ADCERN O=C([O-])c1ccc([C@H]2CC[NH2+]2)c(O)c1 104679411 573176933 /nfs/dbraw/zinc/17/69/33/573176933.db2.gz VJYPKNPLXPCOJX-MRVPVSSYSA-N 0 0 193.202 1.125 10 10 ADCERN Cc1ccc(C[C@@H](C)O)c(O)c1O 257960405 573178244 /nfs/dbraw/zinc/17/82/44/573178244.db2.gz BVFKLECNIUIIEL-SSDOTTSWSA-N 0 0 182.219 1.330 10 10 ADCERN [NH3+][C@H]1CCc2cc(C(=O)[O-])cc(O)c21 104682134 573178678 /nfs/dbraw/zinc/17/86/78/573178678.db2.gz XAWUFKUQNKNISE-ZETCQYMHSA-N 0 0 193.202 1.036 10 10 ADCERN Cc1ccc(C[C@H](C)O)c(O)c1O 257960407 573178748 /nfs/dbraw/zinc/17/87/48/573178748.db2.gz BVFKLECNIUIIEL-ZETCQYMHSA-N 0 0 182.219 1.330 10 10 ADCERN CC(=O)c1cc(C)c(O)c(O)c1F 257960367 573178848 /nfs/dbraw/zinc/17/88/48/573178848.db2.gz BTGZQFVQMJKELW-UHFFFAOYSA-N 0 0 184.166 1.748 10 10 ADCERN COc1ccc(N(C)C[C@@H]2CO2)cc1 49969711 573180326 /nfs/dbraw/zinc/18/03/26/573180326.db2.gz YRLJCTGHGLKFJK-LLVKDONJSA-N 0 0 193.246 1.530 10 10 ADCERN CC(=O)[C@@H](N)c1ccc(N(C)C)cc1 104683274 573182098 /nfs/dbraw/zinc/18/20/98/573182098.db2.gz YLKNBMMKDUVHGL-LLVKDONJSA-N 0 0 192.262 1.341 10 10 ADCERN CC(=O)[C@H](N)c1ccc(N(C)C)cc1 104683271 573182694 /nfs/dbraw/zinc/18/26/94/573182694.db2.gz YLKNBMMKDUVHGL-NSHDSACASA-N 0 0 192.262 1.341 10 10 ADCERN CNC(=S)c1ccc2ccccn12 238305594 573182752 /nfs/dbraw/zinc/18/27/52/573182752.db2.gz MDNQGSQXOCWFFV-UHFFFAOYSA-N 0 0 190.271 1.834 10 10 ADCERN COc1ccc(N(C)C[C@H]2CO2)cc1 49969713 573182838 /nfs/dbraw/zinc/18/28/38/573182838.db2.gz YRLJCTGHGLKFJK-NSHDSACASA-N 0 0 193.246 1.530 10 10 ADCERN [NH3+][C@@H]1CCc2cc(C(=O)[O-])cc(O)c21 104685200 573185129 /nfs/dbraw/zinc/18/51/29/573185129.db2.gz XAWUFKUQNKNISE-SSDOTTSWSA-N 0 0 193.202 1.036 10 10 ADCERN CC[C@@H](NC(C)=O)c1ccccc1O 238300040 573185336 /nfs/dbraw/zinc/18/53/36/573185336.db2.gz RNQSUOMEQZBOGS-SNVBAGLBSA-N 0 0 193.246 1.979 10 10 ADCERN O=C1NCCN1N=Nc1ccccc1 142238912 573191132 /nfs/dbraw/zinc/19/11/32/573191132.db2.gz UVSCYGKNIJXYKA-VAWYXSNFSA-N 0 0 190.206 1.711 10 10 ADCERN CCc1c(O)c(C)c(C)c(O)c1O 238302315 573191243 /nfs/dbraw/zinc/19/12/43/573191243.db2.gz AUYRYYPQTYIPGS-UHFFFAOYSA-N 0 0 182.219 1.983 10 10 ADCERN CC1=CC(=CN)C(=S)O1 142272960 573194693 /nfs/dbraw/zinc/19/46/93/573194693.db2.gz HZKRIUNGMXTJHJ-HWKANZROSA-N 0 0 141.195 1.090 10 10 ADCERN CC(=S)C=C1CCCN1 104693018 573196391 /nfs/dbraw/zinc/19/63/91/573196391.db2.gz BEHAPUCAMINSEI-ALCCZGGFSA-N 0 0 141.239 1.644 10 10 ADCERN CCNC(C)=CC(C)=S 104695629 573196512 /nfs/dbraw/zinc/19/65/12/573196512.db2.gz SKLVLPCLGKTBBQ-WAYWQWQTSA-N 0 0 143.255 1.890 10 10 ADCERN CN=NC=C1CC=CC=N1 104694571 573197072 /nfs/dbraw/zinc/19/70/72/573197072.db2.gz AKDAOZFGAJNFRW-VAAURPRASA-N 0 0 135.170 1.583 10 10 ADCERN COc1cc(O)c(O)c(C=O)c1F 257967797 573197568 /nfs/dbraw/zinc/19/75/68/573197568.db2.gz YDJUDWBTCVLRJO-UHFFFAOYSA-N 0 0 186.138 1.058 10 10 ADCERN CC1(Cc2ccc(N)cc2)OCCO1 115494175 573197697 /nfs/dbraw/zinc/19/76/97/573197697.db2.gz QHKNQJDPPNJNSN-UHFFFAOYSA-N 0 0 193.246 1.574 10 10 ADCERN C1=S=Cc2c[nH]cc21 104700675 573197923 /nfs/dbraw/zinc/19/79/23/573197923.db2.gz IJCNMKJUBOHIBJ-UHFFFAOYSA-N 0 0 123.180 1.062 10 10 ADCERN [O-]c1c(O)ccc(F)c1[C@@H]1CCC[NH2+]1 257969044 573201071 /nfs/dbraw/zinc/20/10/71/573201071.db2.gz CQPDTJFVZPRIJC-ZETCQYMHSA-N 0 0 197.209 1.661 10 10 ADCERN CC[C@H]([NH3+])c1cc(C(=O)[O-])ccc1O 238310923 573204270 /nfs/dbraw/zinc/20/42/70/573204270.db2.gz HXVGNQWNQIBDHG-QMMMGPOBSA-N 0 0 195.218 1.500 10 10 ADCERN Cc1cc(C2(O)CC2)c(O)c(O)c1C 257969127 573204478 /nfs/dbraw/zinc/20/44/78/573204478.db2.gz CSDJJJOVVIYCDB-UHFFFAOYSA-N 0 0 194.230 1.696 10 10 ADCERN C[NH2+][C@H](CCO)c1cc(C)ccc1O 107486410 573206864 /nfs/dbraw/zinc/20/68/64/573206864.db2.gz XBOJRWANRCKKOH-SNVBAGLBSA-N 0 0 195.262 1.344 10 10 ADCERN Cc1cc2c(c(CNO)c1O)CCO2 257970970 573210303 /nfs/dbraw/zinc/21/03/03/573210303.db2.gz CTRGXMDZQLBUFR-UHFFFAOYSA-N 0 0 195.218 1.114 10 10 ADCERN [NH3+]C1(c2cc(O)c(F)cc2O)CCC1 257970954 573210484 /nfs/dbraw/zinc/21/04/84/573210484.db2.gz CTAAPYURIJWCCI-UHFFFAOYSA-N 0 0 197.209 1.575 10 10 ADCERN Cc1cc(C(C)(C)O)cc(O)c1O 257972820 573210735 /nfs/dbraw/zinc/21/07/35/573210735.db2.gz CZVWBOMIWLZKCI-UHFFFAOYSA-N 0 0 182.219 1.634 10 10 ADCERN COc1cc(F)cc([O-])c1C1([NH3+])CC1 257972792 573211182 /nfs/dbraw/zinc/21/11/82/573211182.db2.gz CYNYUDMMXPFRRK-UHFFFAOYSA-N 0 0 197.209 1.488 10 10 ADCERN [NH3+]C1(c2cc([N+](=O)[O-])ccc2[O-])CC1 257971002 573211297 /nfs/dbraw/zinc/21/12/97/573211297.db2.gz CUFIGWGAQWQVNV-UHFFFAOYSA-N 0 0 194.190 1.248 10 10 ADCERN COc1ccc(F)c(CNO)c1O 257972807 573211390 /nfs/dbraw/zinc/21/13/90/573211390.db2.gz CZGLIOSLWYGYCW-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN Nc1ccc2ccc[n+]([O-])c2c1 115750723 573214809 /nfs/dbraw/zinc/21/48/09/573214809.db2.gz GWPNMEINYMOKRR-UHFFFAOYSA-N 0 0 160.176 1.055 10 10 ADCERN Nc1cc(-c2cccc(O)c2O)on1 257974913 573223856 /nfs/dbraw/zinc/22/38/56/573223856.db2.gz DEGFLMNSHLNSSB-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN C[NH2+][C@@H](C)c1c(F)ccc(F)c1[O-] 238322271 573228433 /nfs/dbraw/zinc/22/84/33/573228433.db2.gz MIPZBTXQYCIVRL-YFKPBYRVSA-N 0 0 187.189 1.951 10 10 ADCERN COC(=O)Nc1ccc(O)c(O)c1 238323210 573231399 /nfs/dbraw/zinc/23/13/99/573231399.db2.gz SWDHYEMQVDNXON-UHFFFAOYSA-N 0 0 183.163 1.276 10 10 ADCERN C[NH2+][C@@H](C)c1c([O-])cc(F)cc1F 238322375 573232031 /nfs/dbraw/zinc/23/20/31/573232031.db2.gz UWLBCYCXBKJPLJ-YFKPBYRVSA-N 0 0 187.189 1.951 10 10 ADCERN CCc1cc(CC)c(O)c(O)c1O 238322424 573233075 /nfs/dbraw/zinc/23/30/75/573233075.db2.gz BNOWMMVZUFHMBK-UHFFFAOYSA-N 0 0 182.219 1.928 10 10 ADCERN CCOc1cccc(CNO)c1O 132173803 573238493 /nfs/dbraw/zinc/23/84/93/573238493.db2.gz HPWPQZPBOQYYGO-UHFFFAOYSA-N 0 0 183.207 1.270 10 10 ADCERN C[C@H]([NH3+])c1cccc(C(=O)[O-])c1O 211604017 573240193 /nfs/dbraw/zinc/24/01/93/573240193.db2.gz JFSHBFZZORKPMV-YFKPBYRVSA-N 0 0 181.191 1.110 10 10 ADCERN OC[C@H]1C=CCc2ccc(O)c(O)c21 222951432 573241819 /nfs/dbraw/zinc/24/18/19/573241819.db2.gz PHJXKOPPFHQAGS-MRVPVSSYSA-N 0 0 192.214 1.286 10 10 ADCERN CSC(=O)c1cc(O)c(O)cc1C 222949539 573245376 /nfs/dbraw/zinc/24/53/76/573245376.db2.gz VDCRWVRFLCVVJF-UHFFFAOYSA-N 0 0 198.243 1.909 10 10 ADCERN C[C@H](CO)N(C)c1ccc(N)cc1 123905096 573248561 /nfs/dbraw/zinc/24/85/61/573248561.db2.gz WHESILLMNAIHCR-MRVPVSSYSA-N 0 0 180.251 1.086 10 10 ADCERN CN1CCc2cc(CNO)ccc21 82870524 573250174 /nfs/dbraw/zinc/25/01/74/573250174.db2.gz OEIMDQLSINXWGX-UHFFFAOYSA-N 0 0 178.235 1.158 10 10 ADCERN COc1cc(C)c(CNO)c(O)c1C 257979200 573252333 /nfs/dbraw/zinc/25/23/33/573252333.db2.gz DNNDONPXZREUMF-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN CC(C)C(=O)C(=O)Cc1ccco1 258613113 573254957 /nfs/dbraw/zinc/25/49/57/573254957.db2.gz PJWAPNGXXRGMEI-UHFFFAOYSA-N 0 0 180.203 1.616 10 10 ADCERN COc1ccc(N2CC=CC2)cc1N 116295044 573256742 /nfs/dbraw/zinc/25/67/42/573256742.db2.gz JMFUCKPROWYTGN-UHFFFAOYSA-N 0 0 190.246 1.654 10 10 ADCERN C[NH2+][C@@H](C)c1cc(F)c(F)cc1[O-] 238325929 573259737 /nfs/dbraw/zinc/25/97/37/573259737.db2.gz LASCWDIHTFWQAH-YFKPBYRVSA-N 0 0 187.189 1.951 10 10 ADCERN ONCc1ccc(N2CCCC2)cc1 82891470 573260352 /nfs/dbraw/zinc/26/03/52/573260352.db2.gz KBTAQEHNODCGRH-UHFFFAOYSA-N 0 0 192.262 1.766 10 10 ADCERN CC[S@@](=O)c1cccc(O)c1O 238325954 573262275 /nfs/dbraw/zinc/26/22/75/573262275.db2.gz NVMVTRYGKXZGSW-GFCCVEGCSA-N 0 0 186.232 1.225 10 10 ADCERN CN(C)Nc1ccc(N)cc1 116324182 573264968 /nfs/dbraw/zinc/26/49/68/573264968.db2.gz HILLCTMVCZBDQV-UHFFFAOYSA-N 0 0 151.213 1.157 10 10 ADCERN COc1cc(N)c(N(C)C)cc1OC 116323596 573265790 /nfs/dbraw/zinc/26/57/90/573265790.db2.gz GKWVVCYJKXZCTP-UHFFFAOYSA-N 0 0 196.250 1.352 10 10 ADCERN ONCc1c(O)ccc(F)c1F 257986561 573265982 /nfs/dbraw/zinc/26/59/82/573265982.db2.gz KENNFTNIZLSKOW-UHFFFAOYSA-N 0 0 175.134 1.149 10 10 ADCERN O=c1c(O)csc2ccccc12 105450001 573266650 /nfs/dbraw/zinc/26/66/50/573266650.db2.gz ZCEUSTOLVPTRKC-UHFFFAOYSA-N 0 0 178.212 1.544 10 10 ADCERN COC(=O)Oc1cccc(O)c1O 238327857 573268364 /nfs/dbraw/zinc/26/83/64/573268364.db2.gz ZNQFTUHWGDXXHG-UHFFFAOYSA-N 0 0 184.147 1.243 10 10 ADCERN C[C@@H](CC[NH3+])c1ccc(F)c(O)c1O 258275260 573268739 /nfs/dbraw/zinc/26/87/39/573268739.db2.gz ZMTKXCCEHWYXCC-LURJTMIESA-N 0 0 199.225 1.689 10 10 ADCERN [N-]=[N+]=NC=C1CCOC1=O 105463721 573268874 /nfs/dbraw/zinc/26/88/74/573268874.db2.gz PAGVENXFJOWFEL-ARJAWSKDSA-N 0 0 139.114 1.128 10 10 ADCERN C[C@H](CC[NH3+])c1ccc(F)c(O)c1O 258275262 573270006 /nfs/dbraw/zinc/27/00/06/573270006.db2.gz ZMTKXCCEHWYXCC-ZCFIWIBFSA-N 0 0 199.225 1.689 10 10 ADCERN CNc1cc(O)c(O)cc1C 238329657 573272574 /nfs/dbraw/zinc/27/25/74/573272574.db2.gz DSWBIHWPHAUJJH-UHFFFAOYSA-N 0 0 153.181 1.448 10 10 ADCERN C[NH2+][C@H](C)c1cc(F)c(F)cc1[O-] 238331271 573275275 /nfs/dbraw/zinc/27/52/75/573275275.db2.gz LASCWDIHTFWQAH-RXMQYKEDSA-N 0 0 187.189 1.951 10 10 ADCERN C[C@H](CO)c1ccc(O)c(O)c1F 257986972 573274964 /nfs/dbraw/zinc/27/49/64/573274964.db2.gz FEKTZXNVUSVAJN-RXMQYKEDSA-N 0 0 186.182 1.333 10 10 ADCERN CN1C(=O)N(C)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-] 238330283 573275536 /nfs/dbraw/zinc/27/55/36/573275536.db2.gz ZMXXEIWINSKMFO-QWWZWVQMSA-N 0 0 196.174 1.256 10 10 ADCERN O=C1C(=O)c2[nH]cnc2-c2ccccc21 238638667 573279964 /nfs/dbraw/zinc/27/99/64/573279964.db2.gz BXWBQTQOLYNKLT-UHFFFAOYSA-N 0 0 198.181 1.456 10 10 ADCERN COc1ccc2c(c1)C(=O)C(=O)C2 116403189 573280022 /nfs/dbraw/zinc/28/00/22/573280022.db2.gz AERHIWGCWDSJRT-UHFFFAOYSA-N 0 0 176.171 1.003 10 10 ADCERN Cc1c(F)ccc2c1CC(=O)C2=O 116403521 573280051 /nfs/dbraw/zinc/28/00/51/573280051.db2.gz XWYOVMZTXFFJOZ-UHFFFAOYSA-N 0 0 178.162 1.442 10 10 ADCERN CC(C)C(=O)C(=O)Cc1cccnc1 258619381 573284206 /nfs/dbraw/zinc/28/42/06/573284206.db2.gz PZOHBYCDPBACOF-UHFFFAOYSA-N 0 0 191.230 1.418 10 10 ADCERN C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1[O-] 238334519 573289445 /nfs/dbraw/zinc/28/94/45/573289445.db2.gz GKLJHLIZRYKOBM-ZCFIWIBFSA-N 0 0 196.206 1.581 10 10 ADCERN C[C@H]([NH3+])c1sccc1[O-] 106068865 573291393 /nfs/dbraw/zinc/29/13/93/573291393.db2.gz MXSWQGXZUVIPCU-BYPYZUCNSA-N 0 0 143.211 1.473 10 10 ADCERN CNC(=O)/N=N/c1nccs1 238335250 573291327 /nfs/dbraw/zinc/29/13/27/573291327.db2.gz WLDHKWFNVHXBDO-CMDGGOBGSA-N 0 0 170.197 1.566 10 10 ADCERN Nc1ccc(CSC2COC2)cc1 86194896 573297240 /nfs/dbraw/zinc/29/72/40/573297240.db2.gz SSYDZDJVMHJNGX-UHFFFAOYSA-N 0 0 195.287 1.901 10 10 ADCERN CCc1cc(O)c(O)c2c1OCO2 238335634 573299577 /nfs/dbraw/zinc/29/95/77/573299577.db2.gz XOYNUFJGZADQFQ-UHFFFAOYSA-N 0 0 182.175 1.389 10 10 ADCERN CCN(Cc1cc(N)ccc1O)OC 308548559 573300018 /nfs/dbraw/zinc/30/00/18/573300018.db2.gz OVMFUNKFVMWVMX-UHFFFAOYSA-N 0 0 196.250 1.358 10 10 ADCERN COCN(C)c1ccc2c(c1)OCO2 259077038 573305617 /nfs/dbraw/zinc/30/56/17/573305617.db2.gz MJKQBYSRFCVVFN-UHFFFAOYSA-N 0 0 195.218 1.455 10 10 ADCERN CN=N[C@H](NC)C(C)C 256192628 573316241 /nfs/dbraw/zinc/31/62/41/573316241.db2.gz ZMUQUEMCPWVSRK-LURJTMIESA-N 0 0 129.207 1.270 10 10 ADCERN Cc1cc(C)c(CNO)c(O)c1C 259414183 573316322 /nfs/dbraw/zinc/31/63/22/573316322.db2.gz JURIGCMYDBVLEW-UHFFFAOYSA-N 0 0 181.235 1.796 10 10 ADCERN CCCC(=O)C(=O)C(C)C 106866005 573317396 /nfs/dbraw/zinc/31/73/96/573317396.db2.gz OTQPXRTWJPTRSU-UHFFFAOYSA-N 0 0 142.198 1.581 10 10 ADCERN COc1ccc(C(C)(C)O)c(O)c1O 238351494 573317686 /nfs/dbraw/zinc/31/76/86/573317686.db2.gz IKHXIPCDLSUSDN-UHFFFAOYSA-N 0 0 198.218 1.334 10 10 ADCERN CN=N[C@@H](NC)C(C)C 256192633 573318777 /nfs/dbraw/zinc/31/87/77/573318777.db2.gz ZMUQUEMCPWVSRK-ZCFIWIBFSA-N 0 0 129.207 1.270 10 10 ADCERN CN1CCc2cc(/C=C/CO)ccc21 86209708 573319976 /nfs/dbraw/zinc/31/99/76/573319976.db2.gz GPNYLMLRBOSQQR-NSCUHMNNSA-N 0 0 189.258 1.684 10 10 ADCERN COC(=N)Cc1ccc(N)cc1 238341793 573320452 /nfs/dbraw/zinc/32/04/52/573320452.db2.gz PBBRUBKINYEKGD-UHFFFAOYSA-N 0 0 164.208 1.435 10 10 ADCERN [NH3+]C/C=C/c1c(F)ccc(O)c1O 258003868 573321070 /nfs/dbraw/zinc/32/10/70/573321070.db2.gz GTZXKXBPXUWEIG-OWOJBTEDSA-N 0 0 183.182 1.209 10 10 ADCERN CO[C@@H]1OCC[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-] 238341522 573321641 /nfs/dbraw/zinc/32/16/41/573321641.db2.gz IFVHXOIRWVHTTR-NGJCXOISSA-N 0 0 198.186 1.737 10 10 ADCERN CC(=O)N[C@H](C)Cc1ccc(N)cc1 197319391 573327657 /nfs/dbraw/zinc/32/76/57/573327657.db2.gz UASDCAVAMPFSRT-MRVPVSSYSA-N 0 0 192.262 1.336 10 10 ADCERN C[C@@H](O)c1c(F)ccc(O)c1O 258002717 573327214 /nfs/dbraw/zinc/32/72/14/573327214.db2.gz MBMJRULMPOZFJW-SCSAIBSYSA-N 0 0 172.155 1.290 10 10 ADCERN COC(=N)c1cccc(O)c1O 238344088 573327235 /nfs/dbraw/zinc/32/72/35/573327235.db2.gz MXFIMIXJKCYGDS-UHFFFAOYSA-N 0 0 167.164 1.070 10 10 ADCERN Cn1cnc(Oc2ccc(N)cc2)n1 236164810 573332808 /nfs/dbraw/zinc/33/28/08/573332808.db2.gz SREIAWWZQPMCKQ-UHFFFAOYSA-N 0 0 190.206 1.190 10 10 ADCERN C[C@@H]1CCCCC(=O)C1=O 143537111 573335461 /nfs/dbraw/zinc/33/54/61/573335461.db2.gz DBDAAKIULIZCGG-ZCFIWIBFSA-N 0 0 140.182 1.335 10 10 ADCERN COC(=O)C(C=O)C1CC1 238355655 573335712 /nfs/dbraw/zinc/33/57/12/573335712.db2.gz CBMPORUVZPTVNP-GQCTYLIASA-N 0 0 142.154 1.011 10 10 ADCERN CN(CNN)c1ccc2c(c1)CCC2 259091550 573339830 /nfs/dbraw/zinc/33/98/30/573339830.db2.gz NOPITEQPOYNYTQ-UHFFFAOYSA-N 0 0 191.278 1.032 10 10 ADCERN Cc1ccc([C@@H](C)CO)c(O)c1O 258006228 573349583 /nfs/dbraw/zinc/34/95/83/573349583.db2.gz HAOKUWOIRYBZBX-ZETCQYMHSA-N 0 0 182.219 1.502 10 10 ADCERN COc1cc(C)c(C)c(O)c1O 238364911 573350424 /nfs/dbraw/zinc/35/04/24/573350424.db2.gz BUXODLUFYVMZBX-UHFFFAOYSA-N 0 0 168.192 1.723 10 10 ADCERN NOCc1c(Cl)ccc(O)c1O 258006175 573351264 /nfs/dbraw/zinc/35/12/64/573351264.db2.gz GYFLQTBCJMBMKM-UHFFFAOYSA-N 0 0 189.598 1.142 10 10 ADCERN Cc1cc(CNO)c(O)c(O)c1C 258006210 573351287 /nfs/dbraw/zinc/35/12/87/573351287.db2.gz HAGGZIGJBDPLND-UHFFFAOYSA-N 0 0 183.207 1.193 10 10 ADCERN CC(=O)Cc1cc(C)c(O)c(O)c1F 258006187 573352432 /nfs/dbraw/zinc/35/24/32/573352432.db2.gz GZAYXTNSUBJQQG-UHFFFAOYSA-N 0 0 198.193 1.677 10 10 ADCERN Cc1c(CON)cc(O)c(O)c1C 258009068 573352611 /nfs/dbraw/zinc/35/26/11/573352611.db2.gz HHOXVOYSEBGZNS-UHFFFAOYSA-N 0 0 183.207 1.105 10 10 ADCERN Cc1ccc([C@H](C)CO)c(O)c1O 258006226 573352900 /nfs/dbraw/zinc/35/29/00/573352900.db2.gz HAOKUWOIRYBZBX-SSDOTTSWSA-N 0 0 182.219 1.502 10 10 ADCERN CONCc1cc(SC)ccc1O 258010635 573358005 /nfs/dbraw/zinc/35/80/05/573358005.db2.gz CVPLKDOVFZFIDI-UHFFFAOYSA-N 0 0 199.275 1.765 10 10 ADCERN Cc1c(CCON)cc(O)c(O)c1C 258008497 573365195 /nfs/dbraw/zinc/36/51/95/573365195.db2.gz HCOIQUIGMIPLFW-UHFFFAOYSA-N 0 0 197.234 1.147 10 10 ADCERN COc1ccc(N(C)C)c([C@H](C)O)c1 258016900 573376232 /nfs/dbraw/zinc/37/62/32/573376232.db2.gz HXAXBXKZWSYZEY-QMMMGPOBSA-N 0 0 195.262 1.815 10 10 ADCERN COc1ccc(N(C)C)c([C@@H](C)O)c1 258016896 573377389 /nfs/dbraw/zinc/37/73/89/573377389.db2.gz HXAXBXKZWSYZEY-MRVPVSSYSA-N 0 0 195.262 1.815 10 10 ADCERN C[C@H](CO)c1c(F)ccc(O)c1O 258011471 573387148 /nfs/dbraw/zinc/38/71/48/573387148.db2.gz HKWBQSKIWRCKTF-RXMQYKEDSA-N 0 0 186.182 1.333 10 10 ADCERN COc1ccc(O)c(O)c1Cl 238377197 573387226 /nfs/dbraw/zinc/38/72/26/573387226.db2.gz OXILFZOJWFWSKR-UHFFFAOYSA-N 0 0 174.583 1.760 10 10 ADCERN [NH3+][C@H]1CCOc2cccc(O)c21 107160554 573387391 /nfs/dbraw/zinc/38/73/91/573387391.db2.gz NJFPPJLVHCNRGC-LURJTMIESA-N 0 0 165.192 1.175 10 10 ADCERN COC[C@@H]([NH3+])c1cc([S-])ccc1O 238377627 573387781 /nfs/dbraw/zinc/38/77/81/573387781.db2.gz MWQOAHMROBXFHZ-MRVPVSSYSA-N 0 0 199.275 1.327 10 10 ADCERN C[C@@H](CO)c1c(F)ccc(O)c1O 258011472 573388101 /nfs/dbraw/zinc/38/81/01/573388101.db2.gz HKWBQSKIWRCKTF-YFKPBYRVSA-N 0 0 186.182 1.333 10 10 ADCERN CC(C)(O)c1ccc(O)c(O)c1 258012164 573389248 /nfs/dbraw/zinc/38/92/48/573389248.db2.gz NBTQTZIJBAXFFJ-UHFFFAOYSA-N 0 0 168.192 1.325 10 10 ADCERN Cc1c(C)c(O)c(O)c(C)c1O 118335457 573393512 /nfs/dbraw/zinc/39/35/12/573393512.db2.gz JLLLCRZHEMJOPX-UHFFFAOYSA-N 0 0 168.192 1.729 10 10 ADCERN O=C1CCc2ccccc2C1=O 118374164 573400682 /nfs/dbraw/zinc/40/06/82/573400682.db2.gz SDFDEKLHKAQRHH-UHFFFAOYSA-N 0 0 160.172 1.385 10 10 ADCERN Cn1ccc2c(CC(N)=O)cccc21 118462669 573401734 /nfs/dbraw/zinc/40/17/34/573401734.db2.gz XFWYMTDZDORNQU-UHFFFAOYSA-N 0 0 188.230 1.206 10 10 ADCERN COC[C@@H]([NH3+])c1cccc([S-])c1O 238380995 573411202 /nfs/dbraw/zinc/41/12/02/573411202.db2.gz BIPXTHLKKVZXCT-SSDOTTSWSA-N 0 0 199.275 1.327 10 10 ADCERN COC(=O)C(=Cc1cc[nH]n1)N=[N+]=[N-] 308385202 573411186 /nfs/dbraw/zinc/41/11/86/573411186.db2.gz HBCIIGWSQZRMMF-GQCTYLIASA-N 0 0 193.166 1.234 10 10 ADCERN Oc1ccc(C=S)cc1 118628680 573413392 /nfs/dbraw/zinc/41/33/92/573413392.db2.gz LBZIDEFTHIPEMB-UHFFFAOYSA-N 0 0 138.191 1.740 10 10 ADCERN COc1ccc(O)c2c1CC[C@@H]2[NH3+] 238381379 573413524 /nfs/dbraw/zinc/41/35/24/573413524.db2.gz OUGMQRACGCNPOE-ZETCQYMHSA-N 0 0 179.219 1.347 10 10 ADCERN COc1cccc(O)c1C(C)(C)[NH3+] 238381409 573413738 /nfs/dbraw/zinc/41/37/38/573413738.db2.gz RFKOTHBUCRSZAX-UHFFFAOYSA-N 0 0 181.235 1.595 10 10 ADCERN COc1ccc(O)c2c1OCC[C@@H]2[NH3+] 238381356 573413755 /nfs/dbraw/zinc/41/37/55/573413755.db2.gz HDRLONKNXHTIAX-LURJTMIESA-N 0 0 195.218 1.183 10 10 ADCERN Nc1ccc(-n2nccc2N)cc1 83119293 573413880 /nfs/dbraw/zinc/41/38/80/573413880.db2.gz ZDRVJNSMNIOGCJ-UHFFFAOYSA-N 0 0 174.207 1.037 10 10 ADCERN Oc1cccc(C=S)c1 118630356 573414252 /nfs/dbraw/zinc/41/42/52/573414252.db2.gz BHIVRPWRYJAWBK-UHFFFAOYSA-N 0 0 138.191 1.740 10 10 ADCERN O=C1CCCCCCC1=O 118637559 573414321 /nfs/dbraw/zinc/41/43/21/573414321.db2.gz XZDMGEBEHZDGES-UHFFFAOYSA-N 0 0 140.182 1.479 10 10 ADCERN CCc1cc(CN(C)O)c(O)cc1O 214881470 573418581 /nfs/dbraw/zinc/41/85/81/573418581.db2.gz KRSMPGMZCISTIZ-UHFFFAOYSA-N 0 0 197.234 1.481 10 10 ADCERN COc1cc(O)c(CNO)cc1C 258019160 573418560 /nfs/dbraw/zinc/41/85/60/573418560.db2.gz IBHPCKMJJLNPFV-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN Oc1cccc(CC2(O)CC2)c1O 258026773 573425886 /nfs/dbraw/zinc/42/58/86/573425886.db2.gz ORQQCGQKIPGQLH-UHFFFAOYSA-N 0 0 180.203 1.165 10 10 ADCERN CC(=O)c1cc(C)c(C)c(O)c1O 258028603 573428260 /nfs/dbraw/zinc/42/82/60/573428260.db2.gz OUWJBPGZDYELBC-UHFFFAOYSA-N 0 0 180.203 1.917 10 10 ADCERN Nc1ccc(-n2cc(N)cn2)cc1 144189673 573429595 /nfs/dbraw/zinc/42/95/95/573429595.db2.gz SFWJVXAKXLYPIU-UHFFFAOYSA-N 0 0 174.207 1.037 10 10 ADCERN COc1ccc(SC)c(O)c1O 238394247 573431803 /nfs/dbraw/zinc/43/18/03/573431803.db2.gz DELMSTLGVWHXGG-UHFFFAOYSA-N 0 0 186.232 1.828 10 10 ADCERN COc1ccc(N2CC=CC2)c(N)c1 118881760 573432894 /nfs/dbraw/zinc/43/28/94/573432894.db2.gz XRZZHLQJYBOQIP-UHFFFAOYSA-N 0 0 190.246 1.654 10 10 ADCERN COc1cc2c(c(O)c1O)COC2 238393742 573435510 /nfs/dbraw/zinc/43/55/10/573435510.db2.gz FOUGVMGMUAKBAJ-UHFFFAOYSA-N 0 0 182.175 1.137 10 10 ADCERN CONCc1c(C)cc(C)c(C)c1O 259448729 573438303 /nfs/dbraw/zinc/43/83/03/573438303.db2.gz PREZPYQEWKGTEH-UHFFFAOYSA-N 0 0 195.262 1.968 10 10 ADCERN OCCc1c(Cl)ccc(O)c1O 258021679 573438664 /nfs/dbraw/zinc/43/86/64/573438664.db2.gz IHEXFRBITPKODB-UHFFFAOYSA-N 0 0 188.610 1.286 10 10 ADCERN COc1cc2c(cc1OC)N(C)CN2 238395307 573439789 /nfs/dbraw/zinc/43/97/89/573439789.db2.gz IIJZQFNPZSBZRC-UHFFFAOYSA-N 0 0 194.234 1.523 10 10 ADCERN CCOc1cccc(O)c1CNOC 258021508 573439929 /nfs/dbraw/zinc/43/99/29/573439929.db2.gz IDJGQRCOQXSXGC-UHFFFAOYSA-N 0 0 197.234 1.442 10 10 ADCERN Nc1ccc(-n2ccnc2CF)cc1 107255615 573444831 /nfs/dbraw/zinc/44/48/31/573444831.db2.gz MXXLJBRHZOUUER-UHFFFAOYSA-N 0 0 191.209 1.924 10 10 ADCERN CCOC(=O)C(C=O)CC 145576493 573447044 /nfs/dbraw/zinc/44/70/44/573447044.db2.gz BDGAVKLSRUWOTR-WAYWQWQTSA-N 0 0 144.170 1.401 10 10 ADCERN COc1ccc2c(c1O)[C@@H]([NH3+])CCC2 238398316 573448641 /nfs/dbraw/zinc/44/86/41/573448641.db2.gz ZYFFVMYFUITRRQ-QMMMGPOBSA-N 0 0 193.246 1.737 10 10 ADCERN CS1=CC(=O)CCC1 238398941 573448916 /nfs/dbraw/zinc/44/89/16/573448916.db2.gz RYCJNBPQBSPPLE-UHFFFAOYSA-N 0 0 130.212 1.050 10 10 ADCERN CC(=O)C(=O)[C@H]1CCC=C[C@H]1C 238400759 573452228 /nfs/dbraw/zinc/45/22/28/573452228.db2.gz CNPHXCHBGOBPDG-APPZFPTMSA-N 0 0 166.220 1.747 10 10 ADCERN C[C@H]1C=C(N=[N+]=[N-])C(=O)O1 238401088 573455001 /nfs/dbraw/zinc/45/50/01/573455001.db2.gz VVMURDBZFPPKMH-VKHMYHEASA-N 0 0 139.114 1.126 10 10 ADCERN CC(=O)C(=O)[C@@H]1CCC=C[C@H]1C 238401097 573455585 /nfs/dbraw/zinc/45/55/85/573455585.db2.gz CNPHXCHBGOBPDG-VXNVDRBHSA-N 0 0 166.220 1.747 10 10 ADCERN Nc1ccc(N2OCCCC2=O)cc1 257814228 573459297 /nfs/dbraw/zinc/45/92/97/573459297.db2.gz CMBQTZSCNKQGNJ-UHFFFAOYSA-N 0 0 192.218 1.327 10 10 ADCERN CC(C)ONCc1ccccc1O 393521574 573460496 /nfs/dbraw/zinc/46/04/96/573460496.db2.gz QCDWHHDOUSQJSJ-UHFFFAOYSA-N 0 0 181.235 1.822 10 10 ADCERN O=C1Oc2ccccc2C1=CO 138616991 573462033 /nfs/dbraw/zinc/46/20/33/573462033.db2.gz SZFQFVPRRYJVKZ-FNORWQNLSA-N 0 0 162.144 1.505 10 10 ADCERN NCC(F)(F)c1ccc(O)c(O)c1 107270886 573464408 /nfs/dbraw/zinc/46/44/08/573464408.db2.gz BFZBRFPOFDNMQP-UHFFFAOYSA-N 0 0 189.161 1.148 10 10 ADCERN C[C@H](CO)c1ccc(F)c(O)c1O 258036246 573465540 /nfs/dbraw/zinc/46/55/40/573465540.db2.gz JNLQEOQNPQXPHX-RXMQYKEDSA-N 0 0 186.182 1.333 10 10 ADCERN Oc1ccc2occc2c1O 258498784 573466495 /nfs/dbraw/zinc/46/64/95/573466495.db2.gz KTMQWYNPIYTLCW-UHFFFAOYSA-N 0 0 150.133 1.844 10 10 ADCERN [N-]=[N+]=N[C@H]1COC[C@@H]1N=[N+]=[N-] 140164213 573471340 /nfs/dbraw/zinc/47/13/40/573471340.db2.gz HUZCLHFEIAKPEH-IMJSIDKUSA-N 0 0 154.133 1.374 10 10 ADCERN CONCc1cc(C)c(O)c(O)c1 258045265 573477287 /nfs/dbraw/zinc/47/72/87/573477287.db2.gz KEVQPPNVZUURCF-UHFFFAOYSA-N 0 0 183.207 1.057 10 10 ADCERN CC(=O)C(=O)[C@@H](C)c1ccccc1 238414936 573483408 /nfs/dbraw/zinc/48/34/08/573483408.db2.gz FRKWJCQTKDGQES-QMMMGPOBSA-N 0 0 176.215 1.948 10 10 ADCERN C[C@@H]([NH3+])c1c(O)ccc(F)c1[O-] 238416100 573487204 /nfs/dbraw/zinc/48/72/04/573487204.db2.gz XAJGKCGJJPJTLA-SCSAIBSYSA-N 0 0 171.171 1.257 10 10 ADCERN [NH3+]Cc1c([O-])c(F)cc(Cl)c1F 258039113 573488666 /nfs/dbraw/zinc/48/86/66/573488666.db2.gz JOGQDMFXYGTQEM-UHFFFAOYSA-N 0 0 193.580 1.783 10 10 ADCERN CC(=S)C(C)=C(C)O 238416298 573490139 /nfs/dbraw/zinc/49/01/39/573490139.db2.gz DYXGHLIPCVDWKL-BYPYZUCNSA-N 0 0 130.212 1.601 10 10 ADCERN COc1cc(C)c(O)c(CNO)c1 258047610 573497732 /nfs/dbraw/zinc/49/77/32/573497732.db2.gz KGJXLMPWJQPOFK-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN CC(C)(CO)c1ccc(O)c(O)c1 257821484 573497882 /nfs/dbraw/zinc/49/78/82/573497882.db2.gz DXSAAIRKMPMXSZ-UHFFFAOYSA-N 0 0 182.219 1.368 10 10 ADCERN C[C@@H](O)c1ccc(Cl)c(O)c1O 258047720 573498066 /nfs/dbraw/zinc/49/80/66/573498066.db2.gz KIQVNFYKCQZNCZ-SCSAIBSYSA-N 0 0 188.610 1.805 10 10 ADCERN CC(=C\Cl)/N=N/C(N)=O 211856144 573498439 /nfs/dbraw/zinc/49/84/39/573498439.db2.gz JSICGWKPOMORBG-BSMXIPCLSA-N 0 0 147.565 1.617 10 10 ADCERN C[C@H]([NH3+])c1cc(Cl)c(O)cc1O 238417943 573498578 /nfs/dbraw/zinc/49/85/78/573498578.db2.gz VYGJLVASTCVAMH-BYPYZUCNSA-N 0 0 187.626 1.771 10 10 ADCERN C[C@H]([NH3+])c1cc(Cl)cc(O)c1O 238418300 573502688 /nfs/dbraw/zinc/50/26/88/573502688.db2.gz JRPNSBJRDVOUME-BYPYZUCNSA-N 0 0 187.626 1.771 10 10 ADCERN CSc1ccc(O)c2c1OC[C@@H]2[NH3+] 238418292 573502811 /nfs/dbraw/zinc/50/28/11/573502811.db2.gz KJUYNAIWGWPESF-YFKPBYRVSA-N 0 0 197.259 1.506 10 10 ADCERN CSc1ccc(O)c2c1OC[C@H]2[NH3+] 238418368 573501437 /nfs/dbraw/zinc/50/14/37/573501437.db2.gz KJUYNAIWGWPESF-RXMQYKEDSA-N 0 0 197.259 1.506 10 10 ADCERN C[C@@H](O)Cc1c(F)ccc(O)c1O 258050436 573503724 /nfs/dbraw/zinc/50/37/24/573503724.db2.gz KORAIEJRDXOKRA-RXMQYKEDSA-N 0 0 186.182 1.160 10 10 ADCERN COc1cc(CNO)c(O)c(C)c1C 258047876 573504348 /nfs/dbraw/zinc/50/43/48/573504348.db2.gz KLEJLNJQFKFKQH-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN C[C@H](O)Cc1c(F)ccc(O)c1O 258050438 573505917 /nfs/dbraw/zinc/50/59/17/573505917.db2.gz KORAIEJRDXOKRA-YFKPBYRVSA-N 0 0 186.182 1.160 10 10 ADCERN C[C@]12CC=CC[C@@H]1C(=O)C(=O)CC2 238420391 573509540 /nfs/dbraw/zinc/50/95/40/573509540.db2.gz RARFSVBUSMPZGO-LDYMZIIASA-N 0 0 178.231 1.891 10 10 ADCERN CCOc1cccc(C(=O)C(C)=O)c1 258722747 573509630 /nfs/dbraw/zinc/50/96/30/573509630.db2.gz ZUSYWIBEPJZHDY-UHFFFAOYSA-N 0 0 192.214 1.857 10 10 ADCERN C[C@H]1CC(=O)N(c2ccc(N)cc2)O1 257821948 573511674 /nfs/dbraw/zinc/51/16/74/573511674.db2.gz GEJAUJWDBQWWMS-ZETCQYMHSA-N 0 0 192.218 1.326 10 10 ADCERN C[C@]12CC=CC[C@H]1C(=O)C(=O)CC2 238420374 573510474 /nfs/dbraw/zinc/51/04/74/573510474.db2.gz RARFSVBUSMPZGO-GZMMTYOYSA-N 0 0 178.231 1.891 10 10 ADCERN Nc1ccc(N2C[C@@H](F)[C@H](F)C2)cc1 714706897 573510925 /nfs/dbraw/zinc/51/09/25/573510925.db2.gz IOYZHALUBHHRTO-NXEZZACHSA-N 0 0 198.216 1.765 10 10 ADCERN Nc1ccc(N2C[C@H](F)[C@@H](F)C2)cc1 714706902 573511430 /nfs/dbraw/zinc/51/14/30/573511430.db2.gz IOYZHALUBHHRTO-UWVGGRQHSA-N 0 0 198.216 1.765 10 10 ADCERN Oc1ccc2c(c1O)COC2 211876292 573511479 /nfs/dbraw/zinc/51/14/79/573511479.db2.gz FUYIJOYPWDYDGQ-UHFFFAOYSA-N 0 0 152.149 1.128 10 10 ADCERN O=Cc1c(O)c(O)cc(O)c1Cl 257823738 573512713 /nfs/dbraw/zinc/51/27/13/573512713.db2.gz GQKOGTWXRQXKAK-UHFFFAOYSA-N 0 0 188.566 1.269 10 10 ADCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2)O1 257821947 573513678 /nfs/dbraw/zinc/51/36/78/573513678.db2.gz GEJAUJWDBQWWMS-SSDOTTSWSA-N 0 0 192.218 1.326 10 10 ADCERN C[C@@H]([NH3+])c1cc(F)cc(O)c1O 238422261 573516011 /nfs/dbraw/zinc/51/60/11/573516011.db2.gz KLCZYLJPZIKMJH-SCSAIBSYSA-N 0 0 171.171 1.257 10 10 ADCERN CCC[C@@H](CO)Nc1ccccc1N 308605221 573516779 /nfs/dbraw/zinc/51/67/79/573516779.db2.gz WGKVQRGLYUSAIB-VIFPVBQESA-N 0 0 194.278 1.842 10 10 ADCERN C[C@@H](O)[C@@H]([NH3+])c1cccc([S-])c1O 238423904 573520116 /nfs/dbraw/zinc/52/01/16/573520116.db2.gz LIVCFNNLIDGWJX-SVGQVSJJSA-N 0 0 199.275 1.062 10 10 ADCERN C[NH2+]Cc1cc(F)cc(C)c1O 107331737 573527762 /nfs/dbraw/zinc/52/77/62/573527762.db2.gz MZULBJKWEAWTPL-UHFFFAOYSA-N 0 0 169.199 1.559 10 10 ADCERN C[C@@]12CCCC[C@@H]1CC(=O)C2=O 238429227 573530407 /nfs/dbraw/zinc/53/04/07/573530407.db2.gz WJIRHNVURXUYTR-GMSGAONNSA-N 0 0 166.220 1.725 10 10 ADCERN Cc1c(Cl)cc(O)c(O)c1C=O 257827456 573528874 /nfs/dbraw/zinc/52/88/74/573528874.db2.gz HWEZQYBVQQKMNG-UHFFFAOYSA-N 0 0 186.594 1.872 10 10 ADCERN C[NH2+]Cc1cc(C)cc(F)c1O 107331741 573528996 /nfs/dbraw/zinc/52/89/96/573528996.db2.gz CZQSEPFZPKPFRS-UHFFFAOYSA-N 0 0 169.199 1.559 10 10 ADCERN COc1ccc(C)c(O)c1[C@@H](C)[NH3+] 258058283 573529383 /nfs/dbraw/zinc/52/93/83/573529383.db2.gz SHWUQRIJUMTZOQ-SSDOTTSWSA-N 0 0 181.235 1.729 10 10 ADCERN CN1C(=O)NC[C@H]1c1ccccc1O 257828907 573531812 /nfs/dbraw/zinc/53/18/12/573531812.db2.gz IMDBSPPMJRHFNG-QMMMGPOBSA-N 0 0 192.218 1.088 10 10 ADCERN CN1C(=O)NC[C@@H]1c1ccccc1O 257828906 573532838 /nfs/dbraw/zinc/53/28/38/573532838.db2.gz IMDBSPPMJRHFNG-MRVPVSSYSA-N 0 0 192.218 1.088 10 10 ADCERN C[C@@]([NH3+])(CCO)c1c([O-])cccc1F 238429815 573533976 /nfs/dbraw/zinc/53/39/76/573533976.db2.gz QAHDBORGCWZGBB-SNVBAGLBSA-N 0 0 199.225 1.088 10 10 ADCERN COc1c(O)c(C)c(C)c(O)c1O 238431152 573534962 /nfs/dbraw/zinc/53/49/62/573534962.db2.gz BPIJAZCQKIVWIQ-UHFFFAOYSA-N 0 0 184.191 1.429 10 10 ADCERN O=Cc1c(O)c(O)cc(Cl)c1F 257828506 573536003 /nfs/dbraw/zinc/53/60/03/573536003.db2.gz IJXDYXGGHDWGKZ-UHFFFAOYSA-N 0 0 190.557 1.703 10 10 ADCERN O=CC1C(=O)N[C@@H]2c3ccoc3C[C@@H]12 308618140 573538592 /nfs/dbraw/zinc/53/85/92/573538592.db2.gz BYPLELUHHUEXDD-MGTJQBRBSA-N 0 0 191.186 1.065 10 10 ADCERN O=CC1C(=O)N[C@@H]2c3ccoc3C[C@H]12 308618138 573539644 /nfs/dbraw/zinc/53/96/44/573539644.db2.gz BYPLELUHHUEXDD-ACLHSPAVSA-N 0 0 191.186 1.065 10 10 ADCERN CCOC(=O)C(=CO)c1ccccn1 308617776 573540517 /nfs/dbraw/zinc/54/05/17/573540517.db2.gz BJTCGONZEUGSIW-FPLPWBNLSA-N 0 0 193.202 1.544 10 10 ADCERN C[C@@H]1CN(Cc2ccccc2O)CO1 238434528 573541225 /nfs/dbraw/zinc/54/12/25/573541225.db2.gz FCLGASWZFFKXSR-SECBINFHSA-N 0 0 193.246 1.570 10 10 ADCERN COc1cc(O)c(CNO)cc1F 258056433 573541342 /nfs/dbraw/zinc/54/13/42/573541342.db2.gz LCSGVTMODDXZPT-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(O)c1C 107361190 573547833 /nfs/dbraw/zinc/54/78/33/573547833.db2.gz FAUQXDDOAXFZPR-MRVPVSSYSA-N 0 0 195.218 1.093 10 10 ADCERN CCc1cccc([C@@H]([NH3+])C(=O)[O-])c1O 107361199 573548489 /nfs/dbraw/zinc/54/84/89/573548489.db2.gz DDEODCVKQYEBQY-MRVPVSSYSA-N 0 0 195.218 1.039 10 10 ADCERN C[C@@H]1CCC(C)(C)C(=O)C(=O)C1 238436803 573550734 /nfs/dbraw/zinc/55/07/34/573550734.db2.gz KWNCYDRKKNQLAW-SSDOTTSWSA-N 0 0 168.236 1.971 10 10 ADCERN COc1ccc(N2CC[C@@H]2C)cc1N 86662867 573550957 /nfs/dbraw/zinc/55/09/57/573550957.db2.gz RGMWKFIONLBIKS-QMMMGPOBSA-N 0 0 192.262 1.876 10 10 ADCERN COc1ccc(N2CC(C)C2)cc1N 86662865 573551009 /nfs/dbraw/zinc/55/10/09/573551009.db2.gz IAUJHAQGFFKUJO-UHFFFAOYSA-N 0 0 192.262 1.734 10 10 ADCERN COc1ccc(N2CC[C@H]2C)cc1N 86662866 573551600 /nfs/dbraw/zinc/55/16/00/573551600.db2.gz RGMWKFIONLBIKS-MRVPVSSYSA-N 0 0 192.262 1.876 10 10 ADCERN C[C@@H]1CCN1c1ccc(N)cc1 86678130 573557883 /nfs/dbraw/zinc/55/78/83/573557883.db2.gz HTQXHCVUOZNMJJ-MRVPVSSYSA-N 0 0 162.236 1.867 10 10 ADCERN CC1CN(c2ccc(N)cc2)C1 86678126 573558066 /nfs/dbraw/zinc/55/80/66/573558066.db2.gz PISVGQKHUBKJHK-UHFFFAOYSA-N 0 0 162.236 1.725 10 10 ADCERN CC(=O)c1cc(C)cc(O)c1O 145114617 573558627 /nfs/dbraw/zinc/55/86/27/573558627.db2.gz IXNYSWBGJBJMRB-UHFFFAOYSA-N 0 0 166.176 1.609 10 10 ADCERN CONCc1cc(OC)cc(C)c1O 258061775 573560954 /nfs/dbraw/zinc/56/09/54/573560954.db2.gz LIYHKRVISFOSSB-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN CONCc1c(O)ccc(C)c1C 258062413 573561587 /nfs/dbraw/zinc/56/15/87/573561587.db2.gz SSDHALDACMLLKP-UHFFFAOYSA-N 0 0 181.235 1.660 10 10 ADCERN Cc1cc([C@H](C)O)c(F)c(O)c1O 258061837 573561963 /nfs/dbraw/zinc/56/19/63/573561963.db2.gz LMEAISCZWDURCA-YFKPBYRVSA-N 0 0 186.182 1.599 10 10 ADCERN O=CC1C(=O)N[C@@H]2c3occc3C[C@H]12 308623281 573563018 /nfs/dbraw/zinc/56/30/18/573563018.db2.gz HNUHXEBIXDBIRX-CSFIIIEKSA-N 0 0 191.186 1.065 10 10 ADCERN Oc1ccc(C2(O)CC2)c(F)c1O 258061789 573563561 /nfs/dbraw/zinc/56/35/61/573563561.db2.gz LKAKFSRQKNYZBT-UHFFFAOYSA-N 0 0 184.166 1.218 10 10 ADCERN Cc1cc([C@@H](C)O)c(F)c(O)c1O 258061834 573565005 /nfs/dbraw/zinc/56/50/05/573565005.db2.gz LMEAISCZWDURCA-RXMQYKEDSA-N 0 0 186.182 1.599 10 10 ADCERN COc1cccc(O)c1C[NH2+]C(C)C 308633509 573566192 /nfs/dbraw/zinc/56/61/92/573566192.db2.gz AAZPBYXWUOMSGW-UHFFFAOYSA-N 0 0 195.262 1.899 10 10 ADCERN C[C@@]([NH3+])(CCO)c1cccc(F)c1[O-] 238433360 573569272 /nfs/dbraw/zinc/56/92/72/573569272.db2.gz RASABGPUYBAIQJ-SNVBAGLBSA-N 0 0 199.225 1.088 10 10 ADCERN COc1ccc(N2CC[C@H]2C)c(N)c1 86687520 573571659 /nfs/dbraw/zinc/57/16/59/573571659.db2.gz NQOJHWADEKAYCO-MRVPVSSYSA-N 0 0 192.262 1.876 10 10 ADCERN O=C1CC[C@@H]2C[C@H]2CCC1=O 197417776 573571715 /nfs/dbraw/zinc/57/17/15/573571715.db2.gz ISLHCZZZIVYMJA-RNFRBKRXSA-N 0 0 152.193 1.335 10 10 ADCERN O=C1CC[C@H]2C[C@@H]2CCC1=O 197417752 573572790 /nfs/dbraw/zinc/57/27/90/573572790.db2.gz ISLHCZZZIVYMJA-BQBZGAKWSA-N 0 0 152.193 1.335 10 10 ADCERN Nc1ccc(Nc2cncnc2)cc1 236364790 573572405 /nfs/dbraw/zinc/57/24/05/573572405.db2.gz OHSCRUZPLYCCOX-UHFFFAOYSA-N 0 0 186.218 1.802 10 10 ADCERN CC(=O)C(=O)[C@@H]1CCC=C[C@@H]1C 238443969 573572532 /nfs/dbraw/zinc/57/25/32/573572532.db2.gz CNPHXCHBGOBPDG-IONNQARKSA-N 0 0 166.220 1.747 10 10 ADCERN COc1ccc(N2CC[C@@H]2C)c(N)c1 86687521 573572874 /nfs/dbraw/zinc/57/28/74/573572874.db2.gz NQOJHWADEKAYCO-QMMMGPOBSA-N 0 0 192.262 1.876 10 10 ADCERN O=C1CC[C@H]2C[C@H]2CCC1=O 197417763 573574181 /nfs/dbraw/zinc/57/41/81/573574181.db2.gz ISLHCZZZIVYMJA-KNVOCYPGSA-N 0 0 152.193 1.335 10 10 ADCERN CCc1ncnn1-c1ccc(N)cc1 144309101 573579508 /nfs/dbraw/zinc/57/95/08/573579508.db2.gz KOIXXBQZOYAKRA-UHFFFAOYSA-N 0 0 188.234 1.412 10 10 ADCERN Nc1ccc(NF)cc1 95922835 573579959 /nfs/dbraw/zinc/57/99/59/573579959.db2.gz AZSDEGXYYBHUKM-UHFFFAOYSA-N 0 0 126.134 1.565 10 10 ADCERN Nc1ccc(Nc2ncns2)cc1 83651737 573581675 /nfs/dbraw/zinc/58/16/75/573581675.db2.gz VMVJJVHQIPAMCX-UHFFFAOYSA-N 0 0 192.247 1.864 10 10 ADCERN COc1ccc(N(C)CCO)cc1C 259114524 573583037 /nfs/dbraw/zinc/58/30/37/573583037.db2.gz VNOQBTOZQHEVNL-UHFFFAOYSA-N 0 0 195.262 1.432 10 10 ADCERN Nc1sccc1C(=O)c1ccc[nH]1 75492683 573590021 /nfs/dbraw/zinc/59/00/21/573590021.db2.gz NQZOZIWOQGYLHM-UHFFFAOYSA-N 0 0 192.243 1.889 10 10 ADCERN C[C@H]1CCc2c1cc(O)c(O)c2C=O 238454975 573591918 /nfs/dbraw/zinc/59/19/18/573591918.db2.gz DDUOBOOXEZEIKG-LURJTMIESA-N 0 0 192.214 1.960 10 10 ADCERN C[C@H]1CCc2cc(O)c(O)c(C=O)c21 238455793 573596494 /nfs/dbraw/zinc/59/64/94/573596494.db2.gz DYXXWHAOCFVAMA-LURJTMIESA-N 0 0 192.214 1.960 10 10 ADCERN C[C@@H](O)[C@H]([NH3+])c1ccc([S-])cc1O 238457456 573599994 /nfs/dbraw/zinc/59/99/94/573599994.db2.gz HXMBEABSPSCFFL-ANLVUFKYSA-N 0 0 199.275 1.062 10 10 ADCERN C[C@H]1C[C@H]1C(=O)C(=O)[C@@H]1C[C@@H]1C 238446806 573604838 /nfs/dbraw/zinc/60/48/38/573604838.db2.gz PKVQSCUXHLTLPA-RULNZFCNSA-N 0 0 166.220 1.437 10 10 ADCERN C[C@H]1C[C@H]1C(=O)C(=O)[C@H]1C[C@H]1C 238446839 573605057 /nfs/dbraw/zinc/60/50/57/573605057.db2.gz PKVQSCUXHLTLPA-SOSBWXJGSA-N 0 0 166.220 1.437 10 10 ADCERN [N-]=[N+]=N[C@H](O)C(=O)c1ccccc1 224386658 573605670 /nfs/dbraw/zinc/60/56/70/573605670.db2.gz LPSOYPYPTNOCTI-MRVPVSSYSA-N 0 0 177.163 1.498 10 10 ADCERN CN(C)/N=N/c1ccccc1O 75546744 573608943 /nfs/dbraw/zinc/60/89/43/573608943.db2.gz MEIGQVAGNLCOOW-MDZDMXLPSA-N 0 0 165.196 1.953 10 10 ADCERN C[C@H]1COc2c(ccc(O)c2O)C1=O 238449242 573612012 /nfs/dbraw/zinc/61/20/12/573612012.db2.gz HWCBPDPRYCPXPF-YFKPBYRVSA-N 0 0 194.186 1.309 10 10 ADCERN Cn1cc(Nc2ccc(N)cc2)cn1 86778600 573612839 /nfs/dbraw/zinc/61/28/39/573612839.db2.gz QLILGIRHKQVECI-UHFFFAOYSA-N 0 0 188.234 1.746 10 10 ADCERN C[C@@H]1[C@@H]2CC[C@@]1(C)C(=O)C2=O 238449193 573613845 /nfs/dbraw/zinc/61/38/45/573613845.db2.gz VBDAMGPUSJIVAP-QIOHGKGESA-N 0 0 152.193 1.191 10 10 ADCERN Cn1ccc(Nc2ccc(N)cc2)n1 86778938 573615033 /nfs/dbraw/zinc/61/50/33/573615033.db2.gz WQJBVVANTGRNBN-UHFFFAOYSA-N 0 0 188.234 1.746 10 10 ADCERN Cc1cc(CCO)c(F)c(O)c1O 258070334 573614670 /nfs/dbraw/zinc/61/46/70/573614670.db2.gz MHONWXCCAPDJMZ-UHFFFAOYSA-N 0 0 186.182 1.080 10 10 ADCERN C[C@H]1CC(=O)C(=O)CC1(C)C 238449089 573614783 /nfs/dbraw/zinc/61/47/83/573614783.db2.gz OABDHONXORFDSY-LURJTMIESA-N 0 0 154.209 1.581 10 10 ADCERN Cn1ccc(Nc2ccc(N)cn2)n1 86779027 573615586 /nfs/dbraw/zinc/61/55/86/573615586.db2.gz IMIZIUHVJVRWJZ-UHFFFAOYSA-N 0 0 189.222 1.141 10 10 ADCERN OCCCc1cc(O)c(O)c(F)c1 258070214 573618035 /nfs/dbraw/zinc/61/80/35/573618035.db2.gz MEOMOKLOROZZJW-UHFFFAOYSA-N 0 0 186.182 1.162 10 10 ADCERN C[C@H]1C(=O)C(=O)[C@H]2C[C@@H]1C2(C)C 238450295 573620020 /nfs/dbraw/zinc/62/00/20/573620020.db2.gz JCMWKMHLLSDSFU-DSYKOEDSSA-N 0 0 166.220 1.437 10 10 ADCERN C[C@@H]1CNN=C1c1ccc(O)cc1 75566612 573620373 /nfs/dbraw/zinc/62/03/73/573620373.db2.gz VANDZQJYKZVFAW-SSDOTTSWSA-N 0 0 176.219 1.336 10 10 ADCERN Cc1c(CO)cc(O)c(O)c1C 258070492 573620813 /nfs/dbraw/zinc/62/08/13/573620813.db2.gz ULWMGRHJUDTSQO-UHFFFAOYSA-N 0 0 168.192 1.207 10 10 ADCERN C[C@H]1CNN=C1c1ccc(O)cc1 75566613 573620901 /nfs/dbraw/zinc/62/09/01/573620901.db2.gz VANDZQJYKZVFAW-ZETCQYMHSA-N 0 0 176.219 1.336 10 10 ADCERN [NH3+]Cc1c([O-])c(F)cc(F)c1F 258070465 573623136 /nfs/dbraw/zinc/62/31/36/573623136.db2.gz UJONDPSJZMPGIB-UHFFFAOYSA-N 0 0 177.125 1.268 10 10 ADCERN C[C@H]1CC(=O)c2cc(O)c(O)cc21 75568252 573623877 /nfs/dbraw/zinc/62/38/77/573623877.db2.gz FZTLWSJIYCOFPS-YFKPBYRVSA-N 0 0 178.187 1.788 10 10 ADCERN CCc1ncn(-c2ccc(N)cc2)n1 142823411 573624695 /nfs/dbraw/zinc/62/46/95/573624695.db2.gz XICLNIMEABTEDO-UHFFFAOYSA-N 0 0 188.234 1.412 10 10 ADCERN C[C@@H](O)[C@H]([NH3+])c1cc([S-])ccc1O 238454837 573633320 /nfs/dbraw/zinc/63/33/20/573633320.db2.gz QACOYJDBZJISMM-ANLVUFKYSA-N 0 0 199.275 1.062 10 10 ADCERN CC(=O)Cc1cc(O)c(O)c(F)c1 258072971 573633595 /nfs/dbraw/zinc/63/35/95/573633595.db2.gz MMNYVTAJWOFTOF-UHFFFAOYSA-N 0 0 184.166 1.368 10 10 ADCERN Oc1cc(CC2(O)CC2)cc(F)c1O 258072903 573635199 /nfs/dbraw/zinc/63/51/99/573635199.db2.gz MLOYKGNIVCFEEL-UHFFFAOYSA-N 0 0 198.193 1.304 10 10 ADCERN CC(C)(O)c1cccc(O)c1O 258074632 573635296 /nfs/dbraw/zinc/63/52/96/573635296.db2.gz UWIRUBNNNRGFPR-UHFFFAOYSA-N 0 0 168.192 1.325 10 10 ADCERN COc1c(C)ccc(CNO)c1O 258072824 573635503 /nfs/dbraw/zinc/63/55/03/573635503.db2.gz MKOIEJHHJCDOAS-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN CCc1cc(C(C)=O)c(O)c(O)c1O 75598785 573639663 /nfs/dbraw/zinc/63/96/63/573639663.db2.gz IIFIQTGJDYLZPX-UHFFFAOYSA-N 0 0 196.202 1.568 10 10 ADCERN CN(C)N=Nc1ccc(NC=O)cc1 263600402 573641693 /nfs/dbraw/zinc/64/16/93/573641693.db2.gz JYMLVQVXQJFHRZ-UHFFFAOYSA-N 0 0 192.222 1.815 10 10 ADCERN C[C@H]1CCc2ccc(O)c(O)c2O1 238463828 573645032 /nfs/dbraw/zinc/64/50/32/573645032.db2.gz POYGXRULYWSCOE-LURJTMIESA-N 0 0 180.203 1.811 10 10 ADCERN C[C@H](O)[C@@H]([NH3+])c1cc([S-])ccc1O 238463659 573645461 /nfs/dbraw/zinc/64/54/61/573645461.db2.gz QACOYJDBZJISMM-SSDLBLMSSA-N 0 0 199.275 1.062 10 10 ADCERN Cc1cc([C@H](C)CO)cc(O)c1O 258080666 573649796 /nfs/dbraw/zinc/64/97/96/573649796.db2.gz NBLDSBJMAUXQAR-SSDOTTSWSA-N 0 0 182.219 1.502 10 10 ADCERN Cc1cc(C(C)(C)CO)cc(O)c1O 258080697 573651036 /nfs/dbraw/zinc/65/10/36/573651036.db2.gz NCXXZBRWULKQOS-UHFFFAOYSA-N 0 0 196.246 1.676 10 10 ADCERN Cc1cc([C@@H](C)CO)cc(O)c1O 258080667 573653676 /nfs/dbraw/zinc/65/36/76/573653676.db2.gz NBLDSBJMAUXQAR-ZETCQYMHSA-N 0 0 182.219 1.502 10 10 ADCERN C[C@@H]1C=Cc2cc(O)c(O)cc2[C@H]1O 238471053 573654394 /nfs/dbraw/zinc/65/43/94/573654394.db2.gz OIOBYNBBKZEEDX-KBUNVGBDSA-N 0 0 192.214 1.794 10 10 ADCERN C[C@@H]1C=Cc2cc(O)c(O)cc2[C@@H]1O 238471037 573654477 /nfs/dbraw/zinc/65/44/77/573654477.db2.gz OIOBYNBBKZEEDX-KSBSHMNSSA-N 0 0 192.214 1.794 10 10 ADCERN Cc1ccc(O)c2c1C(=O)CC2=O 238458354 573654613 /nfs/dbraw/zinc/65/46/13/573654613.db2.gz HXRNKQARWPFXPS-UHFFFAOYSA-N 0 0 176.171 1.470 10 10 ADCERN Cc1cc(O)c(O)c(Cl)c1N 238471365 573660675 /nfs/dbraw/zinc/66/06/75/573660675.db2.gz OFSBELOHISTABN-UHFFFAOYSA-N 0 0 173.599 1.642 10 10 ADCERN CCOc1ccc(N(C)CO)cc1F 258851116 573662256 /nfs/dbraw/zinc/66/22/56/573662256.db2.gz DJWNQXJGHKHNMZ-UHFFFAOYSA-N 0 0 199.225 1.610 10 10 ADCERN C[C@H]1C=Cc2cc(O)c(O)cc2[C@@H]1O 238474252 573664583 /nfs/dbraw/zinc/66/45/83/573664583.db2.gz OIOBYNBBKZEEDX-UPONEAKYSA-N 0 0 192.214 1.794 10 10 ADCERN Cc1ccc(C2([NH3+])CC2)c([O-])c1F 238475034 573665803 /nfs/dbraw/zinc/66/58/03/573665803.db2.gz RHERDWAJEQKNOR-UHFFFAOYSA-N 0 0 181.210 1.788 10 10 ADCERN C[C@@]1(c2ccccc2O)COC(=O)N1 257844490 573666569 /nfs/dbraw/zinc/66/65/69/573666569.db2.gz NHKQJHBNCRMQQK-JTQLQIEISA-N 0 0 193.202 1.347 10 10 ADCERN ONCc1ccc(C(F)F)cc1O 258075629 573666919 /nfs/dbraw/zinc/66/69/19/573666919.db2.gz MOCHOHUEYSIRQK-UHFFFAOYSA-N 0 0 189.161 1.809 10 10 ADCERN COc1ccc(N(C)CO)cc1F 258857670 573669619 /nfs/dbraw/zinc/66/96/19/573669619.db2.gz FCUZIPLVFAJPJJ-UHFFFAOYSA-N 0 0 185.198 1.220 10 10 ADCERN Cc1cc[nH]c2cc(=O)c(O)cc1-2 238475617 573670060 /nfs/dbraw/zinc/67/00/60/573670060.db2.gz OWKCZLSRCFLGAU-UHFFFAOYSA-N 0 0 175.187 1.954 10 10 ADCERN Cc1cc(C[C@@H](C)O)cc(O)c1O 258075641 573670246 /nfs/dbraw/zinc/67/02/46/573670246.db2.gz MOGZHZRFYQPRGU-SSDOTTSWSA-N 0 0 182.219 1.330 10 10 ADCERN COCc1cccc(CNO)c1O 258075621 573670304 /nfs/dbraw/zinc/67/03/04/573670304.db2.gz MNODBNOBTJNESD-UHFFFAOYSA-N 0 0 183.207 1.017 10 10 ADCERN COC(COc1ccc(N)cc1)OC 83825576 573670501 /nfs/dbraw/zinc/67/05/01/573670501.db2.gz DISNKBXUZOYVSC-UHFFFAOYSA-N 0 0 197.234 1.267 10 10 ADCERN C[C@@H](O)Cc1ccc(F)c(O)c1O 258078102 573671624 /nfs/dbraw/zinc/67/16/24/573671624.db2.gz MTTJTZUAKDSEAU-RXMQYKEDSA-N 0 0 186.182 1.160 10 10 ADCERN C[C@H](O)[C@@H]([NH3+])c1cccc([S-])c1O 238467169 573672918 /nfs/dbraw/zinc/67/29/18/573672918.db2.gz LIVCFNNLIDGWJX-YLWLKBPMSA-N 0 0 199.275 1.062 10 10 ADCERN Cc1cc(C[C@H](C)O)c(O)c(O)c1C 258078093 573673774 /nfs/dbraw/zinc/67/37/74/573673774.db2.gz MTJMYGQGVPBGSH-ZETCQYMHSA-N 0 0 196.246 1.638 10 10 ADCERN COc1c(C)cc(N(C)CO)cc1C 258871758 573674371 /nfs/dbraw/zinc/67/43/71/573674371.db2.gz GQVWOEWEKFZVDW-UHFFFAOYSA-N 0 0 195.262 1.698 10 10 ADCERN Cc1cc(C[C@@H](C)O)c(O)c(O)c1C 258078090 573674675 /nfs/dbraw/zinc/67/46/75/573674675.db2.gz MTJMYGQGVPBGSH-SSDOTTSWSA-N 0 0 196.246 1.638 10 10 ADCERN O=C1Nc2cccc(O)c2C2(CC2)N1 259548795 573676885 /nfs/dbraw/zinc/67/68/85/573676885.db2.gz CJVVOKLVMAJMBX-UHFFFAOYSA-N 0 0 190.202 1.516 10 10 ADCERN COc1c(F)cc(F)c([O-])c1C[NH3+] 258090649 573680873 /nfs/dbraw/zinc/68/08/73/573680873.db2.gz NXCISKZMCBVTKW-UHFFFAOYSA-N 0 0 189.161 1.138 10 10 ADCERN COc1ccc(N(C)CO)c(C)c1C 258877654 573681133 /nfs/dbraw/zinc/68/11/33/573681133.db2.gz HNQFBVBGGIEFQK-UHFFFAOYSA-N 0 0 195.262 1.698 10 10 ADCERN CCOc1ccc(C[NH2+]CO)cc1C 258879486 573683682 /nfs/dbraw/zinc/68/36/82/573683682.db2.gz HURSXGLENDRNQS-UHFFFAOYSA-N 0 0 195.262 1.433 10 10 ADCERN CC(=O)c1c(F)ccc(O)c1O 258093376 573686885 /nfs/dbraw/zinc/68/68/85/573686885.db2.gz XAAJPWXZSGLBLU-UHFFFAOYSA-N 0 0 170.139 1.440 10 10 ADCERN COc1cc(F)cc([O-])c1[C@@H](C)[NH3+] 258093595 573688798 /nfs/dbraw/zinc/68/87/98/573688798.db2.gz OFWYNJAOBSVHQA-RXMQYKEDSA-N 0 0 185.198 1.560 10 10 ADCERN COc1cc(F)cc([O-])c1[C@H](C)[NH3+] 258093597 573689148 /nfs/dbraw/zinc/68/91/48/573689148.db2.gz OFWYNJAOBSVHQA-YFKPBYRVSA-N 0 0 185.198 1.560 10 10 ADCERN Cc1ccc([C@@](C)([NH3+])CO)c([O-])c1F 238483843 573704907 /nfs/dbraw/zinc/70/49/07/573704907.db2.gz STNIHZSWHSJFNS-JTQLQIEISA-N 0 0 199.225 1.006 10 10 ADCERN Cc1cc(C[NH3+])c(O)cc1Cl 75844825 573704940 /nfs/dbraw/zinc/70/49/40/573704940.db2.gz PTWSHNQTGBRPJH-UHFFFAOYSA-N 0 0 171.627 1.813 10 10 ADCERN C[C@@H]1C=C(N=[N+]=[N-])C(=O)O1 238485431 573707349 /nfs/dbraw/zinc/70/73/49/573707349.db2.gz VVMURDBZFPPKMH-GSVOUGTGSA-N 0 0 139.114 1.126 10 10 ADCERN COc1ccc(N(C)C)cc1CCO 258100850 573709401 /nfs/dbraw/zinc/70/94/01/573709401.db2.gz ORVKGKXSYUMDRC-UHFFFAOYSA-N 0 0 195.262 1.296 10 10 ADCERN Cc1ccc(F)c([O-])c1[C@](C)([NH3+])CO 238491204 573709580 /nfs/dbraw/zinc/70/95/80/573709580.db2.gz JCUICZDYVHZWHI-SNVBAGLBSA-N 0 0 199.225 1.006 10 10 ADCERN Cc1cc(O)c2c(c1)OC[C@@H]2[NH3+] 238492797 573712446 /nfs/dbraw/zinc/71/24/46/573712446.db2.gz XRTHIQQJKAMNPN-LURJTMIESA-N 0 0 165.192 1.093 10 10 ADCERN Cc1ccc2c(c1O)[C@H]([NH3+])CC2 238492907 573712672 /nfs/dbraw/zinc/71/26/72/573712672.db2.gz BHNXYDWYKQTUTI-MRVPVSSYSA-N 0 0 163.220 1.647 10 10 ADCERN Nc1cc(-c2ccc(O)c(O)c2)[nH]n1 258096179 573712839 /nfs/dbraw/zinc/71/28/39/573712839.db2.gz OJBWEDSWBWTLED-UHFFFAOYSA-N 0 0 191.190 1.070 10 10 ADCERN Nc1ccc(Cn2cc[nH]c2=O)cc1 108267958 573713082 /nfs/dbraw/zinc/71/30/82/573713082.db2.gz YVGQRRAJCQXTLH-UHFFFAOYSA-N 0 0 189.218 1.219 10 10 ADCERN Cc1ccc([C@](C)([NH3+])CO)c([O-])c1F 238493338 573713134 /nfs/dbraw/zinc/71/31/34/573713134.db2.gz STNIHZSWHSJFNS-SNVBAGLBSA-N 0 0 199.225 1.006 10 10 ADCERN CC1=CC(=O)CS1 108279843 573713136 /nfs/dbraw/zinc/71/31/36/573713136.db2.gz ZBUSAJQEKSDYMS-UHFFFAOYSA-N 0 0 114.169 1.762 10 10 ADCERN Cc1cc(O)c2c(c1)CC[C@@H]2[NH3+] 238492723 573713223 /nfs/dbraw/zinc/71/32/23/573713223.db2.gz POXTWLFCRFZJDJ-QMMMGPOBSA-N 0 0 163.220 1.647 10 10 ADCERN Cc1cc(O)c2c(c1)OCC[C@H]2[NH3+] 238492878 573715547 /nfs/dbraw/zinc/71/55/47/573715547.db2.gz LEDAEYVGOQWPEL-SSDOTTSWSA-N 0 0 179.219 1.483 10 10 ADCERN C[C@H](O)[C@H]([NH3+])c1cccc([S-])c1O 238493857 573716411 /nfs/dbraw/zinc/71/64/11/573716411.db2.gz LIVCFNNLIDGWJX-XNCJUZBTSA-N 0 0 199.275 1.062 10 10 ADCERN CC(=S)C=C1NCCS1 223294499 573718024 /nfs/dbraw/zinc/71/80/24/573718024.db2.gz MUMCQQSDRHNXAU-XQRVVYSFSA-N 0 0 159.279 1.554 10 10 ADCERN CC(=O)Cc1cc(C)c(O)c(O)c1 258097649 573718124 /nfs/dbraw/zinc/71/81/24/573718124.db2.gz XLRXSRHUTBZCIP-UHFFFAOYSA-N 0 0 180.203 1.538 10 10 ADCERN Oc1c[nH]c(-c2ccc(O)c(O)c2)n1 236575983 573718711 /nfs/dbraw/zinc/71/87/11/573718711.db2.gz CMBGMZMGSGWLEM-UHFFFAOYSA-N 0 0 192.174 1.194 10 10 ADCERN CONCc1ccc(C)c(C)c1O 258103899 573720290 /nfs/dbraw/zinc/72/02/90/573720290.db2.gz YGAVIULZHVSEFR-UHFFFAOYSA-N 0 0 181.235 1.660 10 10 ADCERN C[C@](F)(CO)c1ccc(O)c(O)c1 257858288 573724315 /nfs/dbraw/zinc/72/43/15/573724315.db2.gz UPGJGNQGQNUHKY-VIFPVBQESA-N 0 0 186.182 1.275 10 10 ADCERN C[C@@](F)(CO)c1ccc(O)c(O)c1 257858287 573726745 /nfs/dbraw/zinc/72/67/45/573726745.db2.gz UPGJGNQGQNUHKY-SECBINFHSA-N 0 0 186.182 1.275 10 10 ADCERN Nc1oncc1-c1ccc(O)c(O)c1 258106298 573726215 /nfs/dbraw/zinc/72/62/15/573726215.db2.gz PEQZIZMNYWAHRJ-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN Cc1cccc(O)c1[C@@H]([NH3+])[C@H](C)O 238485947 573726434 /nfs/dbraw/zinc/72/64/34/573726434.db2.gz JKHQDFUGAYXYRT-XVKPBYJWSA-N 0 0 181.235 1.081 10 10 ADCERN COC(=O)C(=CO)c1cccc(F)c1 144830745 573726934 /nfs/dbraw/zinc/72/69/34/573726934.db2.gz FVDAKYMGTKUXFM-RMKNXTFCSA-N 0 0 196.177 1.898 10 10 ADCERN CN1C[C@@H](c2ccccc2O)NC1=O 257852703 573730242 /nfs/dbraw/zinc/73/02/42/573730242.db2.gz PJXDXSXWCRLPNA-QMMMGPOBSA-N 0 0 192.218 1.088 10 10 ADCERN CS(C)=CC(=O)c1ccco1 143086359 573728626 /nfs/dbraw/zinc/72/86/26/573728626.db2.gz NJHTYVVBWOZNQP-UHFFFAOYSA-N 0 0 170.233 1.793 10 10 ADCERN Cc1c(F)ccc([C@H]([NH3+])CF)c1O 238489207 573734156 /nfs/dbraw/zinc/73/41/56/573734156.db2.gz RISGPPWWHQIESG-MRVPVSSYSA-N 0 0 187.189 1.809 10 10 ADCERN CN1C[C@H](c2ccccc2O)NC1=O 257852701 573732799 /nfs/dbraw/zinc/73/27/99/573732799.db2.gz PJXDXSXWCRLPNA-MRVPVSSYSA-N 0 0 192.218 1.088 10 10 ADCERN ONCc1cc2c(cc1O)CCC2 258109662 573733262 /nfs/dbraw/zinc/73/32/62/573733262.db2.gz YVGPOOZGOZBXAS-UHFFFAOYSA-N 0 0 179.219 1.360 10 10 ADCERN Cc1c(F)ccc([C@@H]([NH3+])CF)c1O 238489074 573733743 /nfs/dbraw/zinc/73/37/43/573733743.db2.gz RISGPPWWHQIESG-QMMMGPOBSA-N 0 0 187.189 1.809 10 10 ADCERN OC[C@H](F)c1ccc(O)c(O)c1 108289802 573734190 /nfs/dbraw/zinc/73/41/90/573734190.db2.gz JIZXYRRREWODEB-LURJTMIESA-N 0 0 172.155 1.101 10 10 ADCERN OC[C@@H](F)c1ccc(O)c(O)c1 108289799 573736008 /nfs/dbraw/zinc/73/60/08/573736008.db2.gz JIZXYRRREWODEB-ZCFIWIBFSA-N 0 0 172.155 1.101 10 10 ADCERN Cc1cc(CCO)c(O)c(O)c1C 258113468 573735803 /nfs/dbraw/zinc/73/58/03/573735803.db2.gz PXUUVMIOMIVGCT-UHFFFAOYSA-N 0 0 182.219 1.249 10 10 ADCERN CONCc1ccc(O)c(C)c1O 258113463 573737206 /nfs/dbraw/zinc/73/72/06/573737206.db2.gz PXSJBCIEAFOMFK-UHFFFAOYSA-N 0 0 183.207 1.057 10 10 ADCERN C[C@]1(c2ccccc2O)CCC(=O)N1 257859197 573740931 /nfs/dbraw/zinc/74/09/31/573740931.db2.gz QPLSKCXZEWUBAP-LLVKDONJSA-N 0 0 191.230 1.517 10 10 ADCERN CC(O)=C1CCCC1=S 238073203 573739988 /nfs/dbraw/zinc/73/99/88/573739988.db2.gz WXJGATYKQDUSLU-ZCFIWIBFSA-N 0 0 142.223 1.745 10 10 ADCERN CCN(C)c1ccc(OC)cc1N 124992151 573740449 /nfs/dbraw/zinc/74/04/49/573740449.db2.gz FSKDYMQSVNWOKE-UHFFFAOYSA-N 0 0 180.251 1.734 10 10 ADCERN COc1cc(C)cc(CNO)c1O 258103705 573741199 /nfs/dbraw/zinc/74/11/99/573741199.db2.gz PABJGHKHKASIJE-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN CC(=S)C(=O)OC(C)(C)C 224988795 573741335 /nfs/dbraw/zinc/74/13/35/573741335.db2.gz FXPYKJVUUSUWEQ-UHFFFAOYSA-N 0 0 160.238 1.718 10 10 ADCERN C[C@]([NH3+])(CCO)c1c([O-])cccc1F 238499968 573741958 /nfs/dbraw/zinc/74/19/58/573741958.db2.gz QAHDBORGCWZGBB-JTQLQIEISA-N 0 0 199.225 1.088 10 10 ADCERN COc1ccc(N(C)C2CC2)c(N)c1 124992648 573742216 /nfs/dbraw/zinc/74/22/16/573742216.db2.gz AYDQZEXVDUOPNB-UHFFFAOYSA-N 0 0 192.262 1.876 10 10 ADCERN Cc1cccc(/N=N/C(N)=O)c1O 238497965 573748675 /nfs/dbraw/zinc/74/86/75/573748675.db2.gz HOSGQUANWJPLQM-ZHACJKMWSA-N 0 0 179.179 1.863 10 10 ADCERN Cc1c(C)c2c(c(O)c1O)OCO2 238497806 573748927 /nfs/dbraw/zinc/74/89/27/573748927.db2.gz PZUSGVLSDKRTPV-UHFFFAOYSA-N 0 0 182.175 1.443 10 10 ADCERN CCOc1ccc(N(C)CO)cc1 258908931 573749489 /nfs/dbraw/zinc/74/94/89/573749489.db2.gz LXCNOGIAYPCMFJ-UHFFFAOYSA-N 0 0 181.235 1.471 10 10 ADCERN Cc1cc(Cl)c(O)c(O)c1O 238499245 573752571 /nfs/dbraw/zinc/75/25/71/573752571.db2.gz LASYABQIHUWCHH-UHFFFAOYSA-N 0 0 174.583 1.765 10 10 ADCERN CC(=O)Nc1cc(O)c(O)cc1N=O 238077341 573758379 /nfs/dbraw/zinc/75/83/79/573758379.db2.gz WGAXPLCZYRYBIX-UHFFFAOYSA-N 0 0 196.162 1.454 10 10 ADCERN CC(C)(C)[C@H]1CCCC(=O)C1=O 238090025 573761124 /nfs/dbraw/zinc/76/11/24/573761124.db2.gz BWYVGXOYJKVYBM-ZETCQYMHSA-N 0 0 168.236 1.971 10 10 ADCERN COc1ccc(N(C)C)cc1[C@@H](C)O 258123739 573761375 /nfs/dbraw/zinc/76/13/75/573761375.db2.gz QTGDFUDNHLCXCF-MRVPVSSYSA-N 0 0 195.262 1.815 10 10 ADCERN CCOc1cccc(O)c1CNO 258123861 573763562 /nfs/dbraw/zinc/76/35/62/573763562.db2.gz QUZCETLCBYXFGG-UHFFFAOYSA-N 0 0 183.207 1.270 10 10 ADCERN C[C@@H](O)c1c(Cl)ccc(O)c1O 258123770 573765207 /nfs/dbraw/zinc/76/52/07/573765207.db2.gz QTUNPHKLEHCIPR-SCSAIBSYSA-N 0 0 188.610 1.805 10 10 ADCERN Nc1oncc1-c1cccc(O)c1O 258121263 573765341 /nfs/dbraw/zinc/76/53/41/573765341.db2.gz QRXGRTFOEXDHTO-UHFFFAOYSA-N 0 0 192.174 1.335 10 10 ADCERN Cc1c(O)c2[nH]cccc-2c(=O)c1O 238508214 573765353 /nfs/dbraw/zinc/76/53/53/573765353.db2.gz AQJOPCCZPYNHKY-UHFFFAOYSA-N 0 0 191.186 1.660 10 10 ADCERN C[C@]12CCCC[C@@H]1CC(=O)C2=O 238509028 573766868 /nfs/dbraw/zinc/76/68/68/573766868.db2.gz WJIRHNVURXUYTR-XCBNKYQSSA-N 0 0 166.220 1.725 10 10 ADCERN CC(=O)CCC=S 238094119 573765970 /nfs/dbraw/zinc/76/59/70/573765970.db2.gz SUVAECIQJLSETF-UHFFFAOYSA-N 0 0 116.185 1.355 10 10 ADCERN C[C@H](O)c1c(Cl)ccc(O)c1O 258123768 573766020 /nfs/dbraw/zinc/76/60/20/573766020.db2.gz QTUNPHKLEHCIPR-BYPYZUCNSA-N 0 0 188.610 1.805 10 10 ADCERN C[C@]12CCCC[C@H]1CC(=O)C2=O 238510906 573771532 /nfs/dbraw/zinc/77/15/32/573771532.db2.gz WJIRHNVURXUYTR-XVKPBYJWSA-N 0 0 166.220 1.725 10 10 ADCERN Cc1cc2ccc(O)c(O)c2[nH]1 238510496 573771708 /nfs/dbraw/zinc/77/17/08/573771708.db2.gz GEBGMIHDOVFLBK-UHFFFAOYSA-N 0 0 163.176 1.888 10 10 ADCERN CN1C(=O)CCc2cc(O)c(O)cc21 257874670 573771976 /nfs/dbraw/zinc/77/19/76/573771976.db2.gz FXDHSYCOKNXFHI-UHFFFAOYSA-N 0 0 193.202 1.007 10 10 ADCERN C[C@H]1CN(c2ccc(N)cc2)C(=O)N1 257874442 573772094 /nfs/dbraw/zinc/77/20/94/573772094.db2.gz UGNRRBPXHMQYSU-ZETCQYMHSA-N 0 0 191.234 1.187 10 10 ADCERN C[C@@H]1CN(c2ccc(N)cc2)C(=O)N1 257874440 573772313 /nfs/dbraw/zinc/77/23/13/573772313.db2.gz UGNRRBPXHMQYSU-SSDOTTSWSA-N 0 0 191.234 1.187 10 10 ADCERN CSCc1ccc(O)c(O)c1 258128217 573775890 /nfs/dbraw/zinc/77/58/90/573775890.db2.gz NMFIKNVPUZZJRA-UHFFFAOYSA-N 0 0 170.233 1.961 10 10 ADCERN CC[C@@H]1CC(=CO)C(=O)O1 100208696 573776202 /nfs/dbraw/zinc/77/62/02/573776202.db2.gz SVVLJJMQINRCJG-BMMSZFGTSA-N 0 0 142.154 1.154 10 10 ADCERN [NH3+]Cc1cc(Cl)c(F)cc1[O-] 108368868 573777455 /nfs/dbraw/zinc/77/74/55/573777455.db2.gz OQPHRAPKBGQBFU-UHFFFAOYSA-N 0 0 175.590 1.643 10 10 ADCERN C[C@H]1C[C@H](C)C(C=O)C(=O)O1 100210693 573779317 /nfs/dbraw/zinc/77/93/17/573779317.db2.gz UCHNQCZZNJNGLD-DLHBALMRSA-N 0 0 156.181 1.400 10 10 ADCERN CC1C=NC(=S)S[C@@H]1C 238512233 573779589 /nfs/dbraw/zinc/77/95/89/573779589.db2.gz RTQGRGLIOLKCKE-RXMQYKEDSA-N 0 0 159.279 1.900 10 10 ADCERN C[C@@H]1C[C@@H](C)C(C=O)C(=O)O1 100210697 573780357 /nfs/dbraw/zinc/78/03/57/573780357.db2.gz UCHNQCZZNJNGLD-MHIUSHJBSA-N 0 0 156.181 1.400 10 10 ADCERN C[C@H]1C[C@@H](C)C(C=O)C(=O)O1 100210689 573780404 /nfs/dbraw/zinc/78/04/04/573780404.db2.gz UCHNQCZZNJNGLD-GMXKDWQNSA-N 0 0 156.181 1.400 10 10 ADCERN CN1C(=O)OC[C@@H]1c1ccccc1O 108373323 573782910 /nfs/dbraw/zinc/78/29/10/573782910.db2.gz PNQXUCGJLJJIRD-MRVPVSSYSA-N 0 0 193.202 1.515 10 10 ADCERN CC(=O)CSc1ccc(O)c(O)c1 238112233 573785804 /nfs/dbraw/zinc/78/58/04/573785804.db2.gz AVSOOMXJPKWVTE-UHFFFAOYSA-N 0 0 198.243 1.779 10 10 ADCERN CN1C(=O)OC[C@H]1c1ccccc1O 108373321 573784657 /nfs/dbraw/zinc/78/46/57/573784657.db2.gz PNQXUCGJLJJIRD-QMMMGPOBSA-N 0 0 193.202 1.515 10 10 ADCERN C[NH2+]Cc1cc(Cl)c(F)cc1[O-] 108372111 573784718 /nfs/dbraw/zinc/78/47/18/573784718.db2.gz JVDVQNYUZUFFDY-UHFFFAOYSA-N 0 0 189.617 1.904 10 10 ADCERN CC(C)(C)/N=N/c1nonc1N 238114986 573788479 /nfs/dbraw/zinc/78/84/79/573788479.db2.gz MIYXPGQOFOBZQB-DHZHZOJOSA-N 0 0 169.188 1.534 10 10 ADCERN COc1ccc(N(C)CO)cc1C 258941977 573789351 /nfs/dbraw/zinc/78/93/51/573789351.db2.gz QLTOURXWJNGLOK-UHFFFAOYSA-N 0 0 181.235 1.390 10 10 ADCERN CC(C)[C@@]12CC(=O)C(=O)[C@@H]1C2 100264730 573789309 /nfs/dbraw/zinc/78/93/09/573789309.db2.gz GNVDWJWOBZKXKG-IMTBSYHQSA-N 0 0 152.193 1.191 10 10 ADCERN [N-]=[N+]=NCC(=O)c1ccncc1 108433151 573791724 /nfs/dbraw/zinc/79/17/24/573791724.db2.gz VRYRKPOCLNYALW-UHFFFAOYSA-N 0 0 162.152 1.575 10 10 ADCERN CCN(C(=O)NC)c1ccc(N)cc1 125123335 573793321 /nfs/dbraw/zinc/79/33/21/573793321.db2.gz MNUZQOVYQJMBFM-UHFFFAOYSA-N 0 0 193.250 1.435 10 10 ADCERN C[C@H](O)[C@H](C)Oc1ccc(N)cc1 87141219 573798087 /nfs/dbraw/zinc/79/80/87/573798087.db2.gz GHYXGRLJPDNNJR-YUMQZZPRSA-N 0 0 181.235 1.417 10 10 ADCERN C[C@H](O)[C@@H](C)Oc1ccc(N)cc1 87141214 573796768 /nfs/dbraw/zinc/79/67/68/573796768.db2.gz GHYXGRLJPDNNJR-JGVFFNPUSA-N 0 0 181.235 1.417 10 10 ADCERN CC(=O)c1c[nH]c2cc(O)c(O)cc12 238126114 573797015 /nfs/dbraw/zinc/79/70/15/573797015.db2.gz OWDCJGATVHPEIW-UHFFFAOYSA-N 0 0 191.186 1.782 10 10 ADCERN CC[S@@](=O)CCc1ccc(N)cc1 40966090 573797949 /nfs/dbraw/zinc/79/79/49/573797949.db2.gz IEKWMONCQZTHSL-ZDUSSCGKSA-N 0 0 197.303 1.580 10 10 ADCERN CC(=O)C[C@H](O)c1cccc(O)c1O 238127023 573798483 /nfs/dbraw/zinc/79/84/83/573798483.db2.gz YYDMPTRIDPIRFW-VIFPVBQESA-N 0 0 196.202 1.110 10 10 ADCERN CC(C)(C)C(=O)C(=O)C1CC1 238120500 573801997 /nfs/dbraw/zinc/80/19/97/573801997.db2.gz HNBAHOGZDZMPGR-UHFFFAOYSA-N 0 0 154.209 1.581 10 10 ADCERN Nc1ccc(COCCCO)cc1 43443863 573801798 /nfs/dbraw/zinc/80/17/98/573801798.db2.gz RHHUPFGHDTWLFP-UHFFFAOYSA-N 0 0 181.235 1.168 10 10 ADCERN Cc1c(N)c(Cl)cc(O)c1O 238514779 573801922 /nfs/dbraw/zinc/80/19/22/573801922.db2.gz GODGQUDCBRHESE-UHFFFAOYSA-N 0 0 173.599 1.642 10 10 ADCERN ONCc1ccc2c(c1O)CCCC2 258138593 573808458 /nfs/dbraw/zinc/80/84/58/573808458.db2.gz SESPNZOHJNALAF-UHFFFAOYSA-N 0 0 193.246 1.750 10 10 ADCERN Cc1ccc(O)c([C@H]2CCC(=O)N2)c1 238530287 573808740 /nfs/dbraw/zinc/80/87/40/573808740.db2.gz FBXGGIDNXLMVEA-SECBINFHSA-N 0 0 191.230 1.652 10 10 ADCERN Cc1cc(CCON)c(O)c(O)c1C 258138560 573811010 /nfs/dbraw/zinc/81/10/10/573811010.db2.gz SEBGBGYXRCFWKO-UHFFFAOYSA-N 0 0 197.234 1.147 10 10 ADCERN CONCc1c(OC)ccc(C)c1O 258138409 573811103 /nfs/dbraw/zinc/81/11/03/573811103.db2.gz SBTKMYKRDCRYEC-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN Cc1ccc(CC2(O)CC2)c(O)c1O 258140911 573812846 /nfs/dbraw/zinc/81/28/46/573812846.db2.gz SMBIIDOWDRPHBJ-UHFFFAOYSA-N 0 0 194.230 1.474 10 10 ADCERN CC(C)=C=C/N=N/CCO 238132990 573814903 /nfs/dbraw/zinc/81/49/03/573814903.db2.gz GMILWBVQWMTBAH-CMDGGOBGSA-N 0 0 140.186 1.510 10 10 ADCERN CN(C)c1ccc(CNO)cc1F 258140831 573815081 /nfs/dbraw/zinc/81/50/81/573815081.db2.gz SJBPXXGQYAEEMC-UHFFFAOYSA-N 0 0 184.214 1.371 10 10 ADCERN CONCc1cc(O)c(O)c(C)c1C 258145454 573820120 /nfs/dbraw/zinc/82/01/20/573820120.db2.gz SXWVLAXSXKMWBS-UHFFFAOYSA-N 0 0 197.234 1.366 10 10 ADCERN S=c1[nH]c2c([nH]1)CSCC2 87200558 573828081 /nfs/dbraw/zinc/82/80/81/573828081.db2.gz IYSAZSMTEZTMME-UHFFFAOYSA-N 0 0 172.278 1.862 10 10 ADCERN ClN=Nc1nc[nH]n1 238540123 573828991 /nfs/dbraw/zinc/82/89/91/573828991.db2.gz YVCRGSIUNISODB-BQYQJAHWSA-N 0 0 131.526 1.042 10 10 ADCERN CONCc1cc(O)c(C)cc1O 258142992 573833187 /nfs/dbraw/zinc/83/31/87/573833187.db2.gz SRSUFOBDXDFMSG-UHFFFAOYSA-N 0 0 183.207 1.057 10 10 ADCERN CC(C)Oc1ccc(N(C)CO)cc1 258965172 573833211 /nfs/dbraw/zinc/83/32/11/573833211.db2.gz UFRVJGKJZCSOIO-UHFFFAOYSA-N 0 0 195.262 1.860 10 10 ADCERN C[C@@H]1CC(=O)c2c(O)cccc2C1=O 100829759 573833569 /nfs/dbraw/zinc/83/35/69/573833569.db2.gz ALPCEXCHMFUSAN-ZCFIWIBFSA-N 0 0 190.198 1.797 10 10 endogenous,in-man ADCERN CC(C)C[C@@H]1CCC(=O)C1=O 238155790 573836140 /nfs/dbraw/zinc/83/61/40/573836140.db2.gz WLOLXCBMMNNHQG-ZETCQYMHSA-N 0 0 154.209 1.581 10 10 ADCERN CC(=O)N/C=C\C(C)=S 100978154 573836303 /nfs/dbraw/zinc/83/63/03/573836303.db2.gz VBMFBICRERYTAZ-ARJAWSKDSA-N 0 0 143.211 1.026 10 10 ADCERN CC(C)([NH3+])c1cccc(C(=O)[O-])c1O 238154787 573837322 /nfs/dbraw/zinc/83/73/22/573837322.db2.gz WYAMGJGNCQFUDP-UHFFFAOYSA-N 0 0 195.218 1.284 10 10 ADCERN CC(C)([NH3+])c1cccc([S-])c1O 238155472 573837331 /nfs/dbraw/zinc/83/73/31/573837331.db2.gz LUEQHEUGCMAWKB-UHFFFAOYSA-N 0 0 183.276 1.875 10 10 ADCERN Cc1nonc1Nc1ccc(N)cn1 238532922 573836928 /nfs/dbraw/zinc/83/69/28/573836928.db2.gz UUUVBDIYDVFIKE-UHFFFAOYSA-N 0 0 191.194 1.099 10 10 ADCERN CC(=O)C(=O)CCC(C)C 101096639 573839734 /nfs/dbraw/zinc/83/97/34/573839734.db2.gz AAXZUVHMTFZSFQ-UHFFFAOYSA-N 0 0 142.198 1.581 10 10 ADCERN COc1ccc(N(C)CO)c(OC)c1 258968503 573841068 /nfs/dbraw/zinc/84/10/68/573841068.db2.gz USSGOXLJDKDTNH-UHFFFAOYSA-N 0 0 197.234 1.090 10 10 ADCERN Cc1cccc(O)c1[C@@H]([NH3+])CC(=O)[O-] 238536007 573843071 /nfs/dbraw/zinc/84/30/71/573843071.db2.gz OURQBYCKBMCNPG-ZETCQYMHSA-N 0 0 195.218 1.175 10 10 ADCERN Cc1c(O)c(O)cc2ccn(C)c12 238535848 573843481 /nfs/dbraw/zinc/84/34/81/573843481.db2.gz PCDHQXKXBKXIEH-UHFFFAOYSA-N 0 0 177.203 1.898 10 10 ADCERN Cc1ccc([C@H]2CCC(=O)N2)c(O)c1 238535778 573844727 /nfs/dbraw/zinc/84/47/27/573844727.db2.gz DDWNQSXQZIHJQF-SECBINFHSA-N 0 0 191.230 1.652 10 10 ADCERN C[C@H](O)Cc1ccc(O)c(O)c1F 258160660 573848182 /nfs/dbraw/zinc/84/81/82/573848182.db2.gz VAOMVZSLARLEDQ-YFKPBYRVSA-N 0 0 186.182 1.160 10 10 ADCERN C[C@@H](O)Cc1ccc(O)c(O)c1F 258160658 573848225 /nfs/dbraw/zinc/84/82/25/573848225.db2.gz VAOMVZSLARLEDQ-RXMQYKEDSA-N 0 0 186.182 1.160 10 10 ADCERN ONCc1c(O)ccc2c1CCCC2 258160634 573848351 /nfs/dbraw/zinc/84/83/51/573848351.db2.gz UZZQKIATCQQOTD-UHFFFAOYSA-N 0 0 193.246 1.750 10 10 ADCERN CC(C)([NH3+])c1cc([S-])ccc1O 238151150 573848702 /nfs/dbraw/zinc/84/87/02/573848702.db2.gz PMIWDTXEJFRUIC-UHFFFAOYSA-N 0 0 183.276 1.875 10 10 ADCERN CC(C)([NH3+])c1ccc(C(=O)[O-])cc1O 238152137 573849925 /nfs/dbraw/zinc/84/99/25/573849925.db2.gz BAPHZMDLSQGXME-UHFFFAOYSA-N 0 0 195.218 1.284 10 10 ADCERN CC(C)(C)[C@@H]1CCCC(=O)C1=O 238152508 573851582 /nfs/dbraw/zinc/85/15/82/573851582.db2.gz BWYVGXOYJKVYBM-SSDOTTSWSA-N 0 0 168.236 1.971 10 10 ADCERN CONCc1ccc(SC)cc1O 258154312 573851814 /nfs/dbraw/zinc/85/18/14/573851814.db2.gz OXKPJZQHOKKLFR-UHFFFAOYSA-N 0 0 199.275 1.765 10 10 ADCERN CCN(C)c1ccc2c(c1)OCCO2 259211953 573852070 /nfs/dbraw/zinc/85/20/70/573852070.db2.gz XHHHLUSSSQZCLU-UHFFFAOYSA-N 0 0 193.246 1.914 10 10 ADCERN c1ccc2c(c1)NC[C@@H]1COC[C@@H]1N2 87262777 573859545 /nfs/dbraw/zinc/85/95/45/573859545.db2.gz IBVVHEMVEPEJJH-KCJUWKMLSA-N 0 0 190.246 1.539 10 10 ADCERN CC(C)[C@@H]1CC(=O)C(=O)[C@@H](C)C1 238169848 573863154 /nfs/dbraw/zinc/86/31/54/573863154.db2.gz PXKZBNAPMZMVFD-YUMQZZPRSA-N 0 0 168.236 1.827 10 10 ADCERN Cc1cccc2c(=O)c(O)c[nH]c12 238549019 573868027 /nfs/dbraw/zinc/86/80/27/573868027.db2.gz DTPHASWVXBLGGF-UHFFFAOYSA-N 0 0 175.187 1.172 10 10 ADCERN CC(O)=C1CCCC1=S 238162959 573868750 /nfs/dbraw/zinc/86/87/50/573868750.db2.gz WXJGATYKQDUSLU-LURJTMIESA-N 0 0 142.223 1.745 10 10 ADCERN CC(C)[C@H]1CC(=O)C(=O)[C@@H](C)C1 238161372 573870425 /nfs/dbraw/zinc/87/04/25/573870425.db2.gz PXKZBNAPMZMVFD-JGVFFNPUSA-N 0 0 168.236 1.827 10 10 ADCERN Cc1c(C)c(C=O)c(O)c(O)c1C=O 238541264 573873281 /nfs/dbraw/zinc/87/32/81/573873281.db2.gz YVPHVIKLOKXPJA-UHFFFAOYSA-N 0 0 194.186 1.340 10 10 ADCERN CC(C)(C)[C@H](N=[N+]=[N-])[C@@H]1COC(=O)N1 238177316 573881529 /nfs/dbraw/zinc/88/15/29/573881529.db2.gz UTKYNCZTEHMKQQ-NTSWFWBYSA-N 0 0 198.226 1.820 10 10 ADCERN Nc1ccc(NC2CC(O)C2)cc1 84421899 573883008 /nfs/dbraw/zinc/88/30/08/573883008.db2.gz NTUQVBCNCMEJNQ-UHFFFAOYSA-N 0 0 178.235 1.204 10 10 ADCERN N#[N+]CC(=O)c1ccc(F)cc1 80233060 573886732 /nfs/dbraw/zinc/88/67/32/573886732.db2.gz LZQCKFADJHWBER-UHFFFAOYSA-N 0 0 164.139 1.309 10 10 ADCERN N=C(C=O)C(=O)c1cccs1 238554541 573887581 /nfs/dbraw/zinc/88/75/81/573887581.db2.gz JEJSKUCGCJFYQX-UHFFFAOYSA-N 0 0 167.189 1.149 10 10 ADCERN Nc1ccc(NCC2CC(O)C2)cc1 84446029 573892884 /nfs/dbraw/zinc/89/28/84/573892884.db2.gz RUERRXWLGDRXRB-UHFFFAOYSA-N 0 0 192.262 1.452 10 10 ADCERN Cc1ccc(C(C)(C)CO)c(O)c1O 258173739 573894018 /nfs/dbraw/zinc/89/40/18/573894018.db2.gz WBEQFRVDXRBJRV-UHFFFAOYSA-N 0 0 196.246 1.676 10 10 ADCERN Oc1ccc(-c2cc[nH]n2)cc1O 80396473 573894892 /nfs/dbraw/zinc/89/48/92/573894892.db2.gz OXAZVPPWYKJCAG-UHFFFAOYSA-N 0 0 176.175 1.488 10 10 ADCERN CONCc1c(O)cccc1OC 258176666 573905538 /nfs/dbraw/zinc/90/55/38/573905538.db2.gz WHXPMASGHTXJHO-UHFFFAOYSA-N 0 0 183.207 1.052 10 10 ADCERN COc1cc(C)c(N(C)CO)cc1C 258998665 573905792 /nfs/dbraw/zinc/90/57/92/573905792.db2.gz YRCRXRKSQKQRNO-UHFFFAOYSA-N 0 0 195.262 1.698 10 10 ADCERN C[C@@H](CO)c1cc(O)c(O)c(F)c1 258179022 573908154 /nfs/dbraw/zinc/90/81/54/573908154.db2.gz WKCPWLHZRCEVKT-YFKPBYRVSA-N 0 0 186.182 1.333 10 10 ADCERN CC1(C)C(=O)c2ccc(N)cc2C1=O 238195349 573909828 /nfs/dbraw/zinc/90/98/28/573909828.db2.gz YNVMSZBGQRJQDQ-UHFFFAOYSA-N 0 0 189.214 1.674 10 10 ADCERN Oc1cc2c(cc1O)OCC2 258453404 573909464 /nfs/dbraw/zinc/90/94/64/573909464.db2.gz GHNCDHNVIRBXJO-UHFFFAOYSA-N 0 0 152.149 1.033 10 10 ADCERN C[C@H](CO)c1cc(O)c(O)c(F)c1 258179020 573910662 /nfs/dbraw/zinc/91/06/62/573910662.db2.gz WKCPWLHZRCEVKT-RXMQYKEDSA-N 0 0 186.182 1.333 10 10 ADCERN CC1(C)CC(=S)C=C(NCCO)C1 238186322 573920084 /nfs/dbraw/zinc/92/00/84/573920084.db2.gz FNIVCDJIBCBBRE-UHFFFAOYSA-N 0 0 199.319 1.642 10 10 ADCERN C[C@@H]1CNC(=O)N1c1ccc(N)cc1 257901537 573927341 /nfs/dbraw/zinc/92/73/41/573927341.db2.gz YVOHXIRKPVMDLY-SSDOTTSWSA-N 0 0 191.234 1.187 10 10 ADCERN CC1(C)CC(=O)C(=O)[C@H]2C[C@H]21 238198910 573927805 /nfs/dbraw/zinc/92/78/05/573927805.db2.gz MXWOTXKUMPAXSZ-NTSWFWBYSA-N 0 0 152.193 1.191 10 10 ADCERN CC1(C)CC(=O)C(=O)[C@@H]2C[C@@H]21 238198837 573928695 /nfs/dbraw/zinc/92/86/95/573928695.db2.gz MXWOTXKUMPAXSZ-RITPCOANSA-N 0 0 152.193 1.191 10 10 ADCERN C[C@H]1CNC(=O)N1c1ccc(N)cc1 257901539 573928815 /nfs/dbraw/zinc/92/88/15/573928815.db2.gz YVOHXIRKPVMDLY-ZETCQYMHSA-N 0 0 191.234 1.187 10 10 ADCERN COc1ccc(N(C)C)c(OC)c1 84918347 573929345 /nfs/dbraw/zinc/92/93/45/573929345.db2.gz AUDKDSQGXJYOQC-UHFFFAOYSA-N 0 0 181.235 1.770 10 10 ADCERN CCN(C)c1ccc2c(c1)CC(=O)N2 259014893 573931722 /nfs/dbraw/zinc/93/17/22/573931722.db2.gz GNBZGMDQPPBAFB-UHFFFAOYSA-N 0 0 190.246 1.637 10 10 ADCERN CC1(C)CC(=O)C(=O)C1(C)C 224755935 573935613 /nfs/dbraw/zinc/93/56/13/573935613.db2.gz XKBMCXOGLCKMPT-UHFFFAOYSA-N 0 0 154.209 1.581 10 10 ADCERN Cc1cc(CO)c(O)c(O)c1C 257915638 573949259 /nfs/dbraw/zinc/94/92/59/573949259.db2.gz BODADLCIVKQLSO-UHFFFAOYSA-N 0 0 168.192 1.207 10 10 ADCERN Cc1cc(O)c(CNO)cc1F 257915378 573950278 /nfs/dbraw/zinc/95/02/78/573950278.db2.gz BIWFMVVOMLREQF-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN Cc1cc(C(C)(C)O)c(O)c(O)c1C 258186845 573950582 /nfs/dbraw/zinc/95/05/82/573950582.db2.gz WZJPNDVGQAZGJE-UHFFFAOYSA-N 0 0 196.246 1.942 10 10 ADCERN C=C=C(C)N=[N+]=[N-] 238208744 573956364 /nfs/dbraw/zinc/95/63/64/573956364.db2.gz MBFXVUFTWZSSNW-UHFFFAOYSA-N 0 0 95.105 1.985 10 10 ADCERN C/N=N/[C@@H](N)C(C)C 104152610 573956405 /nfs/dbraw/zinc/95/64/05/573956405.db2.gz CCMHRQATJQJULZ-NHMFUHOKSA-N 0 0 115.180 1.009 10 10 ADCERN CCCN(CCO)c1ccc(N)cc1 42452616 573956414 /nfs/dbraw/zinc/95/64/14/573956414.db2.gz GSTNTGRGVJDGCB-UHFFFAOYSA-N 0 0 194.278 1.478 10 10 ADCERN CCC(C)=C1SC(N)=NC1=O 238210245 573956700 /nfs/dbraw/zinc/95/67/00/573956700.db2.gz VTQIDDGCERNYJR-SNAWJCMRSA-N 0 0 170.237 1.259 10 10 ADCERN CC1(C)C(=O)C(=O)[C@@]2(C)C=C[C@@H]12 238210805 573957139 /nfs/dbraw/zinc/95/71/39/573957139.db2.gz BFADITIBMYCZHO-WKEGUHRASA-N 0 0 164.204 1.357 10 10 ADCERN CC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])C1 222826623 573958301 /nfs/dbraw/zinc/95/83/01/573958301.db2.gz GLALFYDUOUWMJH-WDSKDSINSA-N 0 0 195.186 1.206 10 10 ADCERN CCCC(C=O)C(=O)OC 238210829 573960206 /nfs/dbraw/zinc/96/02/06/573960206.db2.gz ZBMAGRDLTNOJFV-AATRIKPKSA-N 0 0 144.170 1.401 10 10 ADCERN CCC(=O)Nc1ccc(O)c(O)c1 238215599 573960343 /nfs/dbraw/zinc/96/03/43/573960343.db2.gz CQAMXBLWAHUSDQ-UHFFFAOYSA-N 0 0 181.191 1.446 10 10 ADCERN Cc1c(F)ccc(O)c1CNO 257913249 573960772 /nfs/dbraw/zinc/96/07/72/573960772.db2.gz BBBMIODZADPWQR-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN C[C@H](O)Cc1cc(O)c(O)c(F)c1 258191989 573965436 /nfs/dbraw/zinc/96/54/36/573965436.db2.gz XMTSXSJBYJMWAB-YFKPBYRVSA-N 0 0 186.182 1.160 10 10 ADCERN CC1(C)C(=O)C(=O)[C@@]2(C)CC[C@@H]12 238217074 573964144 /nfs/dbraw/zinc/96/41/44/573964144.db2.gz ICEFTXJVQKAIMN-WKEGUHRASA-N 0 0 166.220 1.581 10 10 ADCERN Cc1c[nH]c(-c2ccc(O)c(O)c2)n1 235858531 573964323 /nfs/dbraw/zinc/96/43/23/573964323.db2.gz WEEQYLGSOAOAED-UHFFFAOYSA-N 0 0 190.202 1.796 10 10 ADCERN CC1(C)C(=O)C(=O)[C@]2(C)CC[C@H]12 238227549 573970598 /nfs/dbraw/zinc/97/05/98/573970598.db2.gz ICEFTXJVQKAIMN-LHLIQPBNSA-N 0 0 166.220 1.581 10 10 ADCERN CNc1ccc(O)c(O)c1 81915416 573972090 /nfs/dbraw/zinc/97/20/90/573972090.db2.gz HIUWOEWIMAIYAZ-UHFFFAOYSA-N 0 0 139.154 1.140 10 10 ADCERN CC[C@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 104397139 573974089 /nfs/dbraw/zinc/97/40/89/573974089.db2.gz JRYNDWXXIPRDHU-ZETCQYMHSA-N 0 0 196.206 1.710 10 10 ADCERN Oc1ccc([C@H]2NCCS2)cc1O 87602296 573974398 /nfs/dbraw/zinc/97/43/98/573974398.db2.gz JGMIDXXKFJSVGH-VIFPVBQESA-N 0 0 197.259 1.433 10 10 ADCERN CC(C)[C@H]1CCCC(=O)C(=O)C1 238229790 573975552 /nfs/dbraw/zinc/97/55/52/573975552.db2.gz SLESYHGLJOMCKB-QMMMGPOBSA-N 0 0 168.236 1.971 10 10 ADCERN Cc1cc(CON)c(O)c(O)c1C 258194288 573977353 /nfs/dbraw/zinc/97/73/53/573977353.db2.gz XRKRCTCQSIETAY-UHFFFAOYSA-N 0 0 183.207 1.105 10 10 ADCERN CC[NH2+]Cc1ccc(F)cc1[O-] 258194020 573977546 /nfs/dbraw/zinc/97/75/46/573977546.db2.gz UPMHWXCUMDQGLF-UHFFFAOYSA-N 0 0 169.199 1.641 10 10 ADCERN Oc1cc(-c2ncc[nH]2)cc(O)c1O 104401672 573980521 /nfs/dbraw/zinc/98/05/21/573980521.db2.gz YWLRBJFSDURPMD-UHFFFAOYSA-N 0 0 192.174 1.194 10 10 ADCERN COc1cc(C)c(C)c(CNO)c1O 258194320 573980471 /nfs/dbraw/zinc/98/04/71/573980471.db2.gz XRZXHXPLHOJQGY-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN CCC1(CC)CC(=CO)C(=O)O1 238223918 573980718 /nfs/dbraw/zinc/98/07/18/573980718.db2.gz ASZYLFYSGPUYMP-VOTSOKGWSA-N 0 0 170.208 1.934 10 10 ADCERN C[C@@H]([NH3+])c1cc(CC(=O)[O-])ccc1O 104451443 573981276 /nfs/dbraw/zinc/98/12/76/573981276.db2.gz DULCIQVPGZZSNN-ZCFIWIBFSA-N 0 0 195.218 1.039 10 10 ADCERN Cc1c(O)c(O)c(C(C)C)c(O)c1O 238225031 573983174 /nfs/dbraw/zinc/98/31/74/573983174.db2.gz WOPXSUXSZQGJBT-UHFFFAOYSA-N 0 0 198.218 1.941 10 10 ADCERN CCC1(CC)CC(=O)C(=O)C1 238224018 573981896 /nfs/dbraw/zinc/98/18/96/573981896.db2.gz CKOSVXAUNRFWEP-UHFFFAOYSA-N 0 0 154.209 1.725 10 10 ADCERN O=C([O-])c1cccc([C@H]2CC[NH2+]2)c1O 104451049 573983084 /nfs/dbraw/zinc/98/30/84/573983084.db2.gz SNGXXMHHBTWWJM-MRVPVSSYSA-N 0 0 193.202 1.125 10 10 ADCERN CC[C@@H]([NH3+])c1cccc(C(=O)[O-])c1O 104454920 573986966 /nfs/dbraw/zinc/98/69/66/573986966.db2.gz XJIPZZDFWZPQLX-MRVPVSSYSA-N 0 0 195.218 1.500 10 10 ADCERN C=S=C1C(C)(C)C(=O)C1(C)C 238230329 573986761 /nfs/dbraw/zinc/98/67/61/573986761.db2.gz ZSAJRKZKHSKFAT-UHFFFAOYSA-N 0 0 170.277 1.959 10 10 ADCERN [O-]c1c(F)cc(F)cc1[C@@H]1CC[NH2+]1 104459233 573989899 /nfs/dbraw/zinc/98/98/99/573989899.db2.gz SCHRGWWJLKGUJG-QMMMGPOBSA-N 0 0 185.173 1.705 10 10 ADCERN CC1=NC(=S)SCC1 238235162 573996651 /nfs/dbraw/zinc/99/66/51/573996651.db2.gz PPVHYFAVSQSWMB-UHFFFAOYSA-N 0 0 145.252 1.512 10 10 ADCERN CC[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1O 104483877 573999096 /nfs/dbraw/zinc/99/90/96/573999096.db2.gz KGXLTSCJPZXHFA-MRVPVSSYSA-N 0 0 195.218 1.500 10 10 ADCERN CC(=O)C(=O)[C@@H]1CC=C(C)CC1 238235717 573999479 /nfs/dbraw/zinc/99/94/79/573999479.db2.gz BOBOEZNAHSNBRQ-SECBINFHSA-N 0 0 166.220 1.891 10 10 ADCERN CC[C@H]([NH3+])c1ccc(C(=O)[O-])cc1O 104483873 574000109 /nfs/dbraw/zinc/00/01/09/574000109.db2.gz KGXLTSCJPZXHFA-QMMMGPOBSA-N 0 0 195.218 1.500 10 10 ADCERN CC1(C)C[C@@]2(C)C[C@H]2C(=O)C1=O 238238269 574003102 /nfs/dbraw/zinc/00/31/02/574003102.db2.gz NKXZPPXRQXUDDS-QUBYGPBYSA-N 0 0 166.220 1.581 10 10 ADCERN COc1cc(CNO)c(O)cc1F 258201180 574010254 /nfs/dbraw/zinc/01/02/54/574010254.db2.gz YMTXSSOHGVDLCJ-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN Oc1ccc([C@@H](O)C(F)F)cc1O 87687753 574015297 /nfs/dbraw/zinc/01/52/97/574015297.db2.gz JTIKNJRZJCCKNA-SSDOTTSWSA-N 0 0 190.145 1.396 10 10 ADCERN O=[N+]([O-])c1cc2nonc2cc1Cl 104502116 574017437 /nfs/dbraw/zinc/01/74/37/574017437.db2.gz LHJFCBPFHBUTNI-UHFFFAOYSA-N 0 0 199.553 1.784 10 10 ADCERN C[C@@H]([NH3+])c1c(C(=O)[O-])ccc(F)c1[O-] 104509260 574019320 /nfs/dbraw/zinc/01/93/20/574019320.db2.gz UCZAWPNUHUZPKI-SCSAIBSYSA-N 0 0 199.181 1.249 10 10 ADCERN CC[C@@H]([NH3+])c1cc(C)cc(C=O)c1O 104505986 574019388 /nfs/dbraw/zinc/01/93/88/574019388.db2.gz WCIXZFKZSUNPGE-SNVBAGLBSA-N 0 0 193.246 1.923 10 10 ADCERN CCC[C@@H]([NH3+])c1cc(N)cc(F)c1O 104507897 574019458 /nfs/dbraw/zinc/01/94/58/574019458.db2.gz GFEKBIGWUHGSHF-SECBINFHSA-N 0 0 198.241 1.913 10 10 ADCERN C[C@@H]([NH3+])c1ccc(F)c(C(=O)[O-])c1O 104511636 574023481 /nfs/dbraw/zinc/02/34/81/574023481.db2.gz FUNYFMHQTUJNEQ-SCSAIBSYSA-N 0 0 199.181 1.249 10 10 ADCERN Cc1noc(C2SC=CC2=O)n1 111602028 574024297 /nfs/dbraw/zinc/02/42/97/574024297.db2.gz MAIRXVIFSBPBSN-UHFFFAOYSA-N 0 0 182.204 1.812 10 10 ADCERN C[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1O 104518740 574024324 /nfs/dbraw/zinc/02/43/24/574024324.db2.gz JKJXFVVZJLLMFL-RXMQYKEDSA-N 0 0 181.191 1.110 10 10 ADCERN C[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1[O-] 104520826 574024341 /nfs/dbraw/zinc/02/43/41/574024341.db2.gz FYEIPGOGBMPGJV-ZCFIWIBFSA-N 0 0 196.206 1.581 10 10 ADCERN C[NH2+][C@H](C)c1cccc(C)c1O 104522495 574024594 /nfs/dbraw/zinc/02/45/94/574024594.db2.gz UZAXZRWCGHULNL-MRVPVSSYSA-N 0 0 165.236 1.981 10 10 ADCERN C[NH2+][C@H](C)c1cccc(O)c1O 104523125 574024637 /nfs/dbraw/zinc/02/46/37/574024637.db2.gz XNGBBEKBADJNTO-ZCFIWIBFSA-N 0 0 167.208 1.378 10 10 ADCERN C[NH2+][C@H](C)c1ccc(C(=O)[O-])cc1O 104517992 574024755 /nfs/dbraw/zinc/02/47/55/574024755.db2.gz BUFQIWRKKYXTTF-ZCFIWIBFSA-N 0 0 195.218 1.371 10 10 ADCERN C[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 104520936 574025798 /nfs/dbraw/zinc/02/57/98/574025798.db2.gz XBMHLQRQXIDIEL-RXMQYKEDSA-N 0 0 182.179 1.320 10 10 ADCERN C[NH2+][C@H](C)c1cccc(OC)c1O 104521861 574026255 /nfs/dbraw/zinc/02/62/55/574026255.db2.gz UDIIVLAITWMLSN-SSDOTTSWSA-N 0 0 181.235 1.681 10 10 ADCERN C[NH2+][C@H](CO)c1cc(F)cc(C)c1O 104521966 574026488 /nfs/dbraw/zinc/02/64/88/574026488.db2.gz QFWVXJIUENORSJ-SECBINFHSA-N 0 0 199.225 1.093 10 10 ADCERN CN(CCF)c1ccc(N)cc1 87775875 574030427 /nfs/dbraw/zinc/03/04/27/574030427.db2.gz ALLPBRMNMYFZHL-UHFFFAOYSA-N 0 0 168.215 1.675 10 10 ADCERN Cc1cc(O)c(O)c(O)c1C 113206983 574046791 /nfs/dbraw/zinc/04/67/91/574046791.db2.gz OGGKFIKLWOTXLE-UHFFFAOYSA-N 0 0 154.165 1.420 10 10 ADCERN Nc1ccc(N2C[C@@H]3C[C@H](C2)O3)cc1 214601315 487025851 /nfs/dbraw/zinc/02/58/51/487025851.db2.gz REARZNNEBLWPLJ-PHIMTYICSA-N 0 0 190.246 1.246 10 10 ADCERN N#[N+]C1=C2C=C(Cl)CC=C2[N-]C1=O 238533345 487109817 /nfs/dbraw/zinc/10/98/17/487109817.db2.gz HZXHUZMVQQBCEQ-UHFFFAOYSA-N 0 0 193.593 1.311 10 10 ADCERN O=c1cnc2cc(Cl)ccc2o1 584639695 487296141 /nfs/dbraw/zinc/29/61/41/487296141.db2.gz UZCYNKUBNUADIJ-UHFFFAOYSA-N 0 0 181.578 1.841 10 10 ADCERN [NH3+][C@H](CF)c1c(O)cccc1O 757136039 582459794 /nfs/dbraw/zinc/45/97/94/582459794.db2.gz YJPLBSFWPXAWEE-RXMQYKEDSA-N 0 0 171.171 1.067 10 10 ADCERN [NH3+][C@@H](CF)c1c(O)cccc1O 757136047 582460124 /nfs/dbraw/zinc/46/01/24/582460124.db2.gz YJPLBSFWPXAWEE-YFKPBYRVSA-N 0 0 171.171 1.067 10 10 ADCERN CC(=O)C(=O)CSc1ccoc1C 145645345 582542088 /nfs/dbraw/zinc/54/20/88/582542088.db2.gz QUZDTVCTBNIIIT-UHFFFAOYSA-N 0 0 198.243 1.838 10 10 ADCERN O=C(CCF)NCc1ccccc1O 901124926 582579991 /nfs/dbraw/zinc/57/99/91/582579991.db2.gz RGWOWIZNDJWRBQ-UHFFFAOYSA-N 0 0 197.209 1.368 10 10 ADCERN CC/C(C)=C\C(=O)OCC(=O)C(C)=O 838044608 582715706 /nfs/dbraw/zinc/71/57/06/582715706.db2.gz PLRPNMTVMMSRDU-ALCCZGGFSA-N 0 0 198.218 1.044 10 10 ADCERN CC/C(C)=C/C(=O)OCC(=O)C(C)=O 838044609 582715856 /nfs/dbraw/zinc/71/58/56/582715856.db2.gz PLRPNMTVMMSRDU-FNORWQNLSA-N 0 0 198.218 1.044 10 10 ADCERN Cc1ccc(O)c(CN2CC(F)C2)c1 753577815 582773401 /nfs/dbraw/zinc/77/34/01/582773401.db2.gz ZZTWCFDWFNYKEN-UHFFFAOYSA-N 0 0 195.237 1.854 10 10 ADCERN Cc1cccc(CN2CC(F)C2)c1O 753574522 582772860 /nfs/dbraw/zinc/77/28/60/582772860.db2.gz DIALDPUMLZSSRW-UHFFFAOYSA-N 0 0 195.237 1.854 10 10 ADCERN Oc1ccc(F)cc1CN1CC(F)C1 753576025 582773288 /nfs/dbraw/zinc/77/32/88/582773288.db2.gz LQWXBGDSWAMMQN-UHFFFAOYSA-N 0 0 199.200 1.685 10 10 ADCERN CC/C=C(\C)C(=O)OCC(=O)C(C)=O 808493363 582958093 /nfs/dbraw/zinc/95/80/93/582958093.db2.gz BENKEIAYEPIOLX-FNORWQNLSA-N 0 0 198.218 1.044 10 10 ADCERN CCC/C=C\C(=O)OCC(=O)C(C)=O 808504441 582957961 /nfs/dbraw/zinc/95/79/61/582957961.db2.gz CDGYLGAXNFYFSF-WAYWQWQTSA-N 0 0 198.218 1.044 10 10 ADCERN CCC/C=C/C(=O)OCC(=O)C(C)=O 808504440 582958127 /nfs/dbraw/zinc/95/81/27/582958127.db2.gz CDGYLGAXNFYFSF-AATRIKPKSA-N 0 0 198.218 1.044 10 10 ADCERN CC/C=C(/C)C(=O)OCC(=O)C(C)=O 808493362 582958511 /nfs/dbraw/zinc/95/85/11/582958511.db2.gz BENKEIAYEPIOLX-ALCCZGGFSA-N 0 0 198.218 1.044 10 10 ADCERN C/C=C(/CC)C(=O)OCC(=O)C(C)=O 808539805 582958901 /nfs/dbraw/zinc/95/89/01/582958901.db2.gz KUBPEOPPJNUKNH-YWEYNIOJSA-N 0 0 198.218 1.044 10 10 ADCERN CC(=O)C(=O)COC(=O)C(C)=C(C)C 808525253 582958897 /nfs/dbraw/zinc/95/88/97/582958897.db2.gz XNOUQONQOPPLTF-UHFFFAOYSA-N 0 0 198.218 1.044 10 10 ADCERN C/C=C(\CC)C(=O)OCC(=O)C(C)=O 808539804 582959055 /nfs/dbraw/zinc/95/90/55/582959055.db2.gz KUBPEOPPJNUKNH-XBXARRHUSA-N 0 0 198.218 1.044 10 10 ADCERN CCNC(=O)c1ccc(C)c(O)c1O 202837594 583297032 /nfs/dbraw/zinc/29/70/32/583297032.db2.gz BTCQGTSYOKLWTL-UHFFFAOYSA-N 0 0 195.218 1.156 10 10 ADCERN CNC(=O)N[C@@H](C)c1ccccc1O 864424927 583316665 /nfs/dbraw/zinc/31/66/65/583316665.db2.gz QMGKIYWAGCOIGB-ZETCQYMHSA-N 0 0 194.234 1.382 10 10 ADCERN CNC(=O)N1Cc2cccc(O)c2C1 864415123 583316944 /nfs/dbraw/zinc/31/69/44/583316944.db2.gz AWDASQDRWHTUNB-UHFFFAOYSA-N 0 0 192.218 1.047 10 10 ADCERN C[C@H](CO)[NH2+]Cc1cccc(F)c1[O-] 135095449 583480917 /nfs/dbraw/zinc/48/09/17/583480917.db2.gz ZMQJAVXGQFIHJQ-SSDOTTSWSA-N 0 0 199.225 1.002 10 10 ADCERN CC(=O)C(=O)CSCC(C)C 307908412 697753155 /nfs/dbraw/zinc/75/31/55/697753155.db2.gz UMPYQQZQXJMJKK-UHFFFAOYSA-N 0 0 174.265 1.534 10 10 ADCERN CC(=O)C(=O)CSCC1CC1 379254318 697801579 /nfs/dbraw/zinc/80/15/79/697801579.db2.gz HYGXJGIUVLDOIS-UHFFFAOYSA-N 0 0 172.249 1.288 10 10 ADCERN CC(=O)C(=O)CSCc1ccco1 379393415 697868992 /nfs/dbraw/zinc/86/89/92/697868992.db2.gz URMPMBJXAUPLFY-UHFFFAOYSA-N 0 0 198.243 1.671 10 10 ADCERN CC(=O)C(=O)CSCC=C(C)C 388389668 697957410 /nfs/dbraw/zinc/95/74/10/697957410.db2.gz BCDOZBDPYLTHMM-UHFFFAOYSA-N 0 0 186.276 1.844 10 10 ADCERN CC(=O)C(=O)CSc1ccncc1 388619365 697980175 /nfs/dbraw/zinc/98/01/75/697980175.db2.gz DXNYKFZJOCHUIY-UHFFFAOYSA-N 0 0 195.243 1.332 10 10 ADCERN O=C1C=CC(=[NH+][N-]c2nc[nH]n2)C=C1 393706458 698022800 /nfs/dbraw/zinc/02/28/00/698022800.db2.gz VJTVEYKOCUOSIO-UHFFFAOYSA-N 0 0 189.178 1.926 10 10 ADCERN COc1cc(N)c2c(c1)CCCN2C 32220752 132186871 /nfs/dbraw/zinc/18/68/71/132186871.db2.gz ITJMWYQSNBVCSL-UHFFFAOYSA-N 0 0 192.262 1.660 10 10 ADCERN Nc1ccc(N2CCCOC2=O)cc1 41054528 132190639 /nfs/dbraw/zinc/19/06/39/132190639.db2.gz JHBVIQFKBYKNOK-UHFFFAOYSA-N 0 0 192.218 1.616 10 10 ADCERN Cc1cc(=O)[nH]c2cc(O)c(O)cc12 3944932 136407368 /nfs/dbraw/zinc/40/73/68/136407368.db2.gz YAAJFTVUZYRAIU-UHFFFAOYSA-N 0 0 191.186 1.248 10 10 ADCERN C[NH+](C)Cc1ccc([N+](=O)[O-])cc1[O-] 254620 342932425 /nfs/dbraw/zinc/93/24/25/342932425.db2.gz ATIQFVPHQYBNGQ-UHFFFAOYSA-N 0 0 196.206 1.362 10 10 ADCERN OC/C=C/c1ccc(O)c(O)c1 1532486 342946585 /nfs/dbraw/zinc/94/65/85/342946585.db2.gz ZCKDCRKBURQZPT-OWOJBTEDSA-N 0 0 166.176 1.103 10 10 biogenic,in-vitro ADCERN CCC(=O)C(=O)[C@@H](C)CC 34722047 343124459 /nfs/dbraw/zinc/12/44/59/343124459.db2.gz PWADQPNKAFYILZ-LURJTMIESA-N 0 0 142.198 1.581 10 10 ADCERN CCC(=O)C(=O)C(C)(C)C 34722049 343124467 /nfs/dbraw/zinc/12/44/67/343124467.db2.gz JBHFLKRLPGLKPE-UHFFFAOYSA-N 0 0 142.198 1.581 10 10 ADCERN CSc1ncc(N(C)C)s1 38282374 343186508 /nfs/dbraw/zinc/18/65/08/343186508.db2.gz UPSCSNNDHCCMIO-UHFFFAOYSA-N 0 0 174.294 1.931 10 10 ADCERN C[NH+](C)Cc1cccc(F)c1[O-] 39128095 343202975 /nfs/dbraw/zinc/20/29/75/343202975.db2.gz FQIAKKHPPYSTMX-UHFFFAOYSA-N 0 0 169.199 1.593 10 10 ADCERN CCCC(=O)Oc1ccc(N)cc1 39284914 343209747 /nfs/dbraw/zinc/20/97/47/343209747.db2.gz OOOGBSDKJMZXLG-UHFFFAOYSA-N 0 0 179.219 1.974 10 10 ADCERN Cc1nc(Sc2nccs2)n[nH]1 60219655 343352145 /nfs/dbraw/zinc/35/21/45/343352145.db2.gz FRBAXYKHOKLYRF-UHFFFAOYSA-N 0 0 198.276 1.721 10 10 ADCERN CC(=O)N(C)Cc1ccccc1O 70227131 343481686 /nfs/dbraw/zinc/48/16/86/343481686.db2.gz HASNTJXVSSPMQF-UHFFFAOYSA-N 0 0 179.219 1.371 10 10 ADCERN Cc1ccn(Cc2ccc(N)cc2)n1 70629257 343508683 /nfs/dbraw/zinc/50/86/83/343508683.db2.gz FKVJYUGLCQGSQO-UHFFFAOYSA-N 0 0 187.246 1.822 10 10 ADCERN Nc1ccccc1N[C@@H]1CCCOC1 71012055 343548557 /nfs/dbraw/zinc/54/85/57/343548557.db2.gz JAAPPHGOBPFHLJ-SECBINFHSA-N 0 0 192.262 1.860 10 10 ADCERN Cc1cc(N(C)C)ccc1CNN 96663676 343700254 /nfs/dbraw/zinc/70/02/54/343700254.db2.gz KJUSJMZNEMAVFJ-UHFFFAOYSA-N 0 0 179.267 1.024 10 10 ADCERN [N-]=[N+]=NCC(=O)c1ccc(O)c(O)c1 130731978 343873909 /nfs/dbraw/zinc/87/39/09/343873909.db2.gz SMTHBLYIAYTTHN-UHFFFAOYSA-N 0 0 193.162 1.591 10 10 ADCERN Cn1cccc1C(=O)CN=[N+]=[N-] 130741583 343874573 /nfs/dbraw/zinc/87/45/73/343874573.db2.gz SYHVZWXETIIDRT-UHFFFAOYSA-N 0 0 164.168 1.518 10 10 ADCERN Cn1ccc(C(=O)CN=[N+]=[N-])c1 130745556 343874624 /nfs/dbraw/zinc/87/46/24/343874624.db2.gz JCKRXXDYYKDGSL-UHFFFAOYSA-N 0 0 164.168 1.518 10 10 ADCERN C/C(=C/c1ccc(O)c(O)c1)[N+](=O)[O-] 5975537 166048907 /nfs/dbraw/zinc/04/89/07/166048907.db2.gz CBBBJLQAIWVLBM-XQRVVYSFSA-N 0 0 195.174 1.735 10 10 ADCERN C/C(=C\c1cccc(O)c1O)[N+](=O)[O-] 83253480 166051656 /nfs/dbraw/zinc/05/16/56/166051656.db2.gz IDRBVDNKIKWRPE-AATRIKPKSA-N 0 0 195.174 1.735 10 10 ADCERN C/N=N\c1ccc(N)cc1N 39048689 166071799 /nfs/dbraw/zinc/07/17/99/166071799.db2.gz HGZVWLANKRTYKJ-KHPPLWFESA-N 0 0 150.185 1.565 10 10 ADCERN Cc1ccc([C@@H](C)NO)c(O)c1 132184811 343895636 /nfs/dbraw/zinc/89/56/36/343895636.db2.gz BZQQZQOZCRRZCI-SSDOTTSWSA-N 0 0 167.208 1.740 10 10 ADCERN C1=C[C@@]2(CCCO2)O[C@@]12CCCO2 21987533 166078022 /nfs/dbraw/zinc/07/80/22/166078022.db2.gz QVGJPFJLAOGTLJ-AOOOYVTPSA-N 0 0 182.219 1.586 10 10 ADCERN C1=C[C@@]2(CCCO2)O[C@]12CCCO2 21987535 166078060 /nfs/dbraw/zinc/07/80/60/166078060.db2.gz QVGJPFJLAOGTLJ-NXEZZACHSA-N 0 0 182.219 1.586 10 10 ADCERN C1=Cc2cccn2C=NN=C1 21348775 166079054 /nfs/dbraw/zinc/07/90/54/166079054.db2.gz SFBXATBJBGMDGX-UHFFFAOYSA-N 0 0 145.165 1.377 10 10 ADCERN C1=C[C@]2(CCCO2)O[C@@]12CCCO2 104400789 166079513 /nfs/dbraw/zinc/07/95/13/166079513.db2.gz QVGJPFJLAOGTLJ-UWVGGRQHSA-N 0 0 182.219 1.586 10 10 ADCERN Cc1cccc(N)c1N[C@H](C)CCO 132338726 343896880 /nfs/dbraw/zinc/89/68/80/343896880.db2.gz KHXHGNMEMYENJM-SECBINFHSA-N 0 0 194.278 1.760 10 10 ADCERN CC(=O)c1cccc(O)c1O 100206430 166140052 /nfs/dbraw/zinc/14/00/52/166140052.db2.gz SHCGIWKLRHWLGK-UHFFFAOYSA-N 0 0 152.149 1.627 10 10 ADCERN C=CC=S 62592082 166161004 /nfs/dbraw/zinc/16/10/04/166161004.db2.gz GPRPXLGCWOJFQZ-UHFFFAOYSA-N 0 0 72.132 1.172 10 10 in-vitro ADCERN C=Cc1ccc(O)c([C@H]([NH3+])C(=O)[O-])c1 72191091 166223463 /nfs/dbraw/zinc/22/34/63/166223463.db2.gz LIQOULFELSEAJD-VIFPVBQESA-N 0 0 193.202 1.120 10 10 ADCERN CC([O-])=C(Cc1ccccc1)[N+]#N 62718607 166234785 /nfs/dbraw/zinc/23/47/85/166234785.db2.gz BUMIVEZPKGODRL-UHFFFAOYSA-N 0 0 174.203 1.489 10 10 ADCERN CC(=S)C=C(C)O 100216882 166240311 /nfs/dbraw/zinc/24/03/11/166240311.db2.gz BGSNUDVDPJRWRH-UHFFFAOYSA-N 0 0 116.185 1.355 10 10 ADCERN CC(=O)COc1ccc(N)cc1 31897351 166245838 /nfs/dbraw/zinc/24/58/38/166245838.db2.gz LIQMCYIMTIQMQG-UHFFFAOYSA-N 0 0 165.192 1.237 10 10 ADCERN CC(=O)N(C)c1ccc(O)c(O)c1 34120167 166251293 /nfs/dbraw/zinc/25/12/93/166251293.db2.gz KZFYZTDRCOYLEU-UHFFFAOYSA-N 0 0 181.191 1.081 10 10 ADCERN CC(=O)N(C)[C@H](C)c1ccccc1O 38089511 166251599 /nfs/dbraw/zinc/25/15/99/166251599.db2.gz DUNAGSZBMSHDRC-MRVPVSSYSA-N 0 0 193.246 1.932 10 10 ADCERN CC(=O)N(C)[C@@H](C)c1ccccc1O 38089510 166252549 /nfs/dbraw/zinc/25/25/49/166252549.db2.gz DUNAGSZBMSHDRC-QMMMGPOBSA-N 0 0 193.246 1.932 10 10 ADCERN CC(=O)N/C=C/c1ccc(O)c(O)c1 13509415 166255352 /nfs/dbraw/zinc/25/53/52/166255352.db2.gz LTVSVRGGYNFOEB-SNAWJCMRSA-N 0 0 193.202 1.205 10 10 ADCERN CC(=O)N1C=Cc2cccc(O)c2C1 77269865 166258262 /nfs/dbraw/zinc/25/82/62/166258262.db2.gz TUUVXGSFDPJZOQ-UHFFFAOYSA-N 0 0 189.214 1.725 10 10 in-vitro ADCERN CC(=O)OCCc1ccc(N)cc1 5138046 166289520 /nfs/dbraw/zinc/28/95/20/166289520.db2.gz SKILLEHGFMDIJB-UHFFFAOYSA-N 0 0 179.219 1.374 10 10 ADCERN CC(=O)Oc1ccc(O)c(O)c1 13510783 166295172 /nfs/dbraw/zinc/29/51/72/166295172.db2.gz RHVCAYPGAKFGLL-UHFFFAOYSA-N 0 0 168.148 1.023 10 10 ADCERN CC(=O)[C@@H](C)Oc1ccc(N)cc1 31897363 166298357 /nfs/dbraw/zinc/29/83/57/166298357.db2.gz ACXNQZMRCAYNDU-MRVPVSSYSA-N 0 0 179.219 1.625 10 10 ADCERN CC(=O)[C@H](C)Oc1ccc(N)cc1 31897368 166306103 /nfs/dbraw/zinc/30/61/03/166306103.db2.gz ACXNQZMRCAYNDU-QMMMGPOBSA-N 0 0 179.219 1.625 10 10 ADCERN CC(=O)c1c(C)c(O)c(O)c(O)c1O 75600228 166314864 /nfs/dbraw/zinc/31/48/64/166314864.db2.gz ZYSXCUBXRONJMX-UHFFFAOYSA-N 0 0 198.174 1.020 10 10 ADCERN CC(=O)c1c(O)ccc(O)c1O 14774660 166317728 /nfs/dbraw/zinc/31/77/28/166317728.db2.gz ZICVNAMXTVGDHZ-UHFFFAOYSA-N 0 0 168.148 1.006 10 10 ADCERN CC(=O)c1cc(O)cc(O)c1O 39072318 166320601 /nfs/dbraw/zinc/32/06/01/166320601.db2.gz RKBOJPBPBSRYRN-UHFFFAOYSA-N 0 0 168.148 1.006 10 10 ADCERN CC(=O)c1cc2c(c(O)c1O)OCC2 39477596 166321642 /nfs/dbraw/zinc/32/16/42/166321642.db2.gz RKKSTTMFPNCPIP-UHFFFAOYSA-N 0 0 194.186 1.235 10 10 ADCERN CC(=O)c1cc2c(c(O)c1O)OCO2 196368297 166322770 /nfs/dbraw/zinc/32/27/70/166322770.db2.gz NBMQPZGGNGEKDL-UHFFFAOYSA-N 0 0 196.158 1.029 10 10 ADCERN CC(=O)c1ccc(C)c(O)c1O 75547054 166323048 /nfs/dbraw/zinc/32/30/48/166323048.db2.gz VLMGFVUESPQIJP-UHFFFAOYSA-N 0 0 166.176 1.609 10 10 ADCERN CC(=O)c1ccc([O-])c(C[NH3+])c1 34110671 166326062 /nfs/dbraw/zinc/32/60/62/166326062.db2.gz LDJXPNUOCSWUCH-UHFFFAOYSA-N 0 0 165.192 1.054 10 10 ADCERN CC(=S)C=C(C)O 100216833 166337440 /nfs/dbraw/zinc/33/74/40/166337440.db2.gz IOBBRMMNXUURSJ-ARJAWSKDSA-N 0 0 116.185 1.838 10 10 ADCERN CC(=S)C=C(C)O 5132103 166338579 /nfs/dbraw/zinc/33/85/79/166338579.db2.gz IOBBRMMNXUURSJ-ONEGZZNKSA-N 0 0 116.185 1.838 10 10 ADCERN CC(C)(C)/N=N/C(C)(C)O 5350821 166343444 /nfs/dbraw/zinc/34/34/44/166343444.db2.gz LGKBMXVIXYRWDK-CMDGGOBGSA-N 0 0 144.218 1.966 10 10 ADCERN CC(C)(CO)Nc1ccc(N)cc1 35600050 166396190 /nfs/dbraw/zinc/39/61/90/166396190.db2.gz RZDWEFKRHWCBTD-UHFFFAOYSA-N 0 0 180.251 1.452 10 10 ADCERN CC(C)[S@@](=O)Cc1ccc(N)cc1 41067517 166623337 /nfs/dbraw/zinc/62/33/37/166623337.db2.gz QZMYGWMKWTZCMJ-CYBMUJFWSA-N 0 0 197.303 1.926 10 10 ADCERN CC(C)[C@]12CC(=O)C(=O)[C@H]1C2 100264723 166623722 /nfs/dbraw/zinc/62/37/22/166623722.db2.gz GNVDWJWOBZKXKG-MUWHJKNJSA-N 0 0 152.193 1.191 10 10 ADCERN CC(C)[S@](=O)Cc1ccc(N)cc1 41067518 166623913 /nfs/dbraw/zinc/62/39/13/166623913.db2.gz QZMYGWMKWTZCMJ-ZDUSSCGKSA-N 0 0 197.303 1.926 10 10 ADCERN CCC(=O)C(=O)c1ccc(F)cc1 39320741 166756803 /nfs/dbraw/zinc/75/68/03/166756803.db2.gz HAALJCPPCPEJOK-UHFFFAOYSA-N 0 0 180.178 1.988 10 10 ADCERN CCC(=O)COc1ccc(N)cc1 40353671 166759861 /nfs/dbraw/zinc/75/98/61/166759861.db2.gz QRCNFJZLKINVOI-UHFFFAOYSA-N 0 0 179.219 1.627 10 10 ADCERN CCCC=C1SC(=S)NC1=O 3130488 166803939 /nfs/dbraw/zinc/80/39/39/166803939.db2.gz PAJITHLRFNTNGD-PLNGDYQASA-N 0 0 187.289 1.818 10 10 in-vivo ADCERN CCC1(N)C(=O)c2ccccc2C1=O 33317458 166809060 /nfs/dbraw/zinc/80/90/60/166809060.db2.gz DKKSPGDHMCIECG-UHFFFAOYSA-N 0 0 189.214 1.173 10 10 ADCERN CCCC(=O)C(=O)CC 5509366 166818058 /nfs/dbraw/zinc/81/80/58/166818058.db2.gz LBCCPKFTHIBIKU-UHFFFAOYSA-N 0 0 128.171 1.335 10 10 endogenous,in-man ADCERN CCCC1=NNC(=O)/C1=C/C(C)C 90416939 166838909 /nfs/dbraw/zinc/83/89/09/166838909.db2.gz YOPYSQTVPAJOCF-SOFGYWHQSA-N 0 0 180.251 1.855 10 10 ADCERN CCCOC(=O)c1ccc(O)c(O)c1 27312202 167010330 /nfs/dbraw/zinc/01/03/30/167010330.db2.gz DZPQPQLYRIVMGC-UHFFFAOYSA-N 0 0 196.202 1.665 10 10 ADCERN CCCOc1ccc(O)c(O)c1 71455144 167019324 /nfs/dbraw/zinc/01/93/24/167019324.db2.gz UDBPMICWELGVIE-UHFFFAOYSA-N 0 0 168.192 1.887 10 10 ADCERN CCC[C@@H](C)/C=C1\C(=O)NN=C1C 90416239 167025560 /nfs/dbraw/zinc/02/55/60/167025560.db2.gz HLNVWNDOYZNXIC-WRDFDADTSA-N 0 0 180.251 1.855 10 10 ADCERN CCC[C@@H](C)/C=C1/C(=O)NN=C1C 90416240 167026863 /nfs/dbraw/zinc/02/68/63/167026863.db2.gz HLNVWNDOYZNXIC-TUOMEMKJSA-N 0 0 180.251 1.855 10 10 ADCERN CCC[C@@H]1CC(=CO)C(=O)O1 100207299 167052696 /nfs/dbraw/zinc/05/26/96/167052696.db2.gz OWZUSWZMWFAKOR-WEWAHIQMSA-N 0 0 156.181 1.544 10 10 ADCERN CCC[C@H](C)/C=C1/C(=O)NN=C1C 90416242 167061072 /nfs/dbraw/zinc/06/10/72/167061072.db2.gz HLNVWNDOYZNXIC-QCCBYXMRSA-N 0 0 180.251 1.855 10 10 ADCERN CCC[C@H](C)/C=C1\C(=O)NN=C1C 90416241 167062928 /nfs/dbraw/zinc/06/29/28/167062928.db2.gz HLNVWNDOYZNXIC-AXDULGOBSA-N 0 0 180.251 1.855 10 10 ADCERN C[C@H](NN(C)C)c1ccc(O)cc1O 134049954 343932435 /nfs/dbraw/zinc/93/24/35/343932435.db2.gz ZFWWRPURMBBLLV-ZETCQYMHSA-N 0 0 196.250 1.225 10 10 ADCERN CCC[C@H]1CC(=CO)C(=O)O1 100207301 167087648 /nfs/dbraw/zinc/08/76/48/167087648.db2.gz OWZUSWZMWFAKOR-XPPMVYLVSA-N 0 0 156.181 1.544 10 10 ADCERN CCC[S@](=O)Cc1ccc(N)cc1 41043768 167097146 /nfs/dbraw/zinc/09/71/46/167097146.db2.gz LFEQLWBQNZKBBO-CYBMUJFWSA-N 0 0 197.303 1.928 10 10 ADCERN CCC[S@@](=O)Cc1ccc(N)cc1 41043767 167097586 /nfs/dbraw/zinc/09/75/86/167097586.db2.gz LFEQLWBQNZKBBO-ZDUSSCGKSA-N 0 0 197.303 1.928 10 10 ADCERN CCCn1cnc2cc(O)c(O)cc21 77019081 167120627 /nfs/dbraw/zinc/12/06/27/167120627.db2.gz BERKNSRSOLHOAH-UHFFFAOYSA-N 0 0 192.218 1.858 10 10 ADCERN CCN(C(C)=O)c1ccc(N)cc1 1846704 167131217 /nfs/dbraw/zinc/13/12/17/167131217.db2.gz AISFBLVWISFAEY-UHFFFAOYSA-N 0 0 178.235 1.642 10 10 ADCERN CCN(C)C(=O)Nc1ccc(N)cc1 1732358 167137491 /nfs/dbraw/zinc/13/74/91/167137491.db2.gz MXQMNZXDPUUVCS-UHFFFAOYSA-N 0 0 193.250 1.752 10 10 ADCERN CCN(C)c1ccc(O)c(O)c1 9915785 167149532 /nfs/dbraw/zinc/14/95/32/167149532.db2.gz MQHSIOMUVIZRPL-UHFFFAOYSA-N 0 0 167.208 1.554 10 10 ADCERN CCN(CC)C(=O)c1ccsc1N 105082442 167163664 /nfs/dbraw/zinc/16/36/64/167163664.db2.gz RFVOAGZMLCVWRO-UHFFFAOYSA-N 0 0 198.291 1.812 10 10 ADCERN CC(=O)C(=O)C(=O)c1ccccc1 134180562 343935792 /nfs/dbraw/zinc/93/57/92/343935792.db2.gz ZHNJVDLKYNGUOF-UHFFFAOYSA-N 0 0 176.171 1.027 10 10 ADCERN CON[C@@H](C)c1ccc(O)cc1O 134238982 343937939 /nfs/dbraw/zinc/93/79/39/343937939.db2.gz UPYJHIKUCNSKPG-LURJTMIESA-N 0 0 183.207 1.310 10 10 ADCERN CCN(CCOC)c1ccc(N)cc1 42492435 167187825 /nfs/dbraw/zinc/18/78/25/167187825.db2.gz WHSIIIMYVOVZMP-UHFFFAOYSA-N 0 0 194.278 1.742 10 10 ADCERN CCN(CO)N=Nc1cccnc1 256002097 167190747 /nfs/dbraw/zinc/19/07/47/167190747.db2.gz SQQSWRHMFLEQTG-UHFFFAOYSA-N 0 0 180.211 1.352 10 10 ADCERN CCN(Cc1ccc(N)cc1)C(N)=O 35361302 167192371 /nfs/dbraw/zinc/19/23/71/167192371.db2.gz MXADXNIMWWCZNS-UHFFFAOYSA-N 0 0 193.250 1.169 10 10 ADCERN CCN(Cc1ccc(N)cc1)C(C)=O 35361019 167192772 /nfs/dbraw/zinc/19/27/72/167192772.db2.gz QYMZUCAUJDQVKO-UHFFFAOYSA-N 0 0 192.262 1.637 10 10 ADCERN CCN(O)Cc1cc(N)ccc1O 96347632 167195477 /nfs/dbraw/zinc/19/54/77/167195477.db2.gz PYTGNUSYXQPADV-UHFFFAOYSA-N 0 0 182.223 1.186 10 10 ADCERN CCN1CCc2cc(O)c(O)cc21 34380795 167222180 /nfs/dbraw/zinc/22/21/80/167222180.db2.gz YWVXDPWCLPPBSF-UHFFFAOYSA-N 0 0 179.219 1.480 10 10 ADCERN CCNC(=O)N(C)c1ccc(N)cc1 36949198 167241716 /nfs/dbraw/zinc/24/17/16/167241716.db2.gz USZHZJJXICOJAT-UHFFFAOYSA-N 0 0 193.250 1.435 10 10 ADCERN CCNC(=O)Nc1ccc(N)cc1 34978053 167245813 /nfs/dbraw/zinc/24/58/13/167245813.db2.gz LXNFSSIZJXZRRT-UHFFFAOYSA-N 0 0 179.223 1.410 10 10 ADCERN CCNC(=O)c1ccsc1N 104946983 167257099 /nfs/dbraw/zinc/25/70/99/167257099.db2.gz RMLYRBUXOMAQTO-UHFFFAOYSA-N 0 0 170.237 1.080 10 10 ADCERN CC[NH2+]Cc1cccc(F)c1[O-] 83339956 167278900 /nfs/dbraw/zinc/27/89/00/167278900.db2.gz XMJZXCJUMIQKOQ-UHFFFAOYSA-N 0 0 169.199 1.641 10 10 ADCERN CCNc1ccc(O)c(O)c1O 71452013 167310813 /nfs/dbraw/zinc/31/08/13/167310813.db2.gz LBGDZHADAMCVSD-UHFFFAOYSA-N 0 0 169.180 1.235 10 10 ADCERN CCOC(=O)C(C)C=O 100207637 167318408 /nfs/dbraw/zinc/31/84/08/167318408.db2.gz UPWSFLJBKRQKBD-PLNGDYQASA-N 0 0 130.143 1.011 10 10 ADCERN CCOC(=O)CNc1ccc(N)cc1 37472445 167335858 /nfs/dbraw/zinc/33/58/58/167335858.db2.gz GVGQOGYBBPAQCF-UHFFFAOYSA-N 0 0 194.234 1.244 10 10 ADCERN CCOC(=O)NCc1ccc(N)cc1 37666350 167342236 /nfs/dbraw/zinc/34/22/36/167342236.db2.gz IHRNSVRNKKVRNJ-UHFFFAOYSA-N 0 0 194.234 1.515 10 10 ADCERN CCOC(=O)[C@@H]1CCCC1=S 32153944 167351613 /nfs/dbraw/zinc/35/16/13/167351613.db2.gz MZUDKMRTKVDEOY-ZCFIWIBFSA-N 0 0 172.249 1.720 10 10 ADCERN CCOC(=O)[C@H]1CCCC1=S 32153949 167362199 /nfs/dbraw/zinc/36/21/99/167362199.db2.gz MZUDKMRTKVDEOY-LURJTMIESA-N 0 0 172.249 1.720 10 10 ADCERN CCOC(=O)c1ccc([O-])c(C[NH3+])c1 222915793 167371310 /nfs/dbraw/zinc/37/13/10/167371310.db2.gz WTERNSOKTYKIKR-UHFFFAOYSA-N 0 0 195.218 1.028 10 10 ADCERN CCOCCOCc1ccc(N)cc1 19393853 167390801 /nfs/dbraw/zinc/39/08/01/167390801.db2.gz UNGVFZTVOQMKJO-UHFFFAOYSA-N 0 0 195.262 1.822 10 10 ADCERN CCOCCNc1ccc(N)cc1 34498240 167392708 /nfs/dbraw/zinc/39/27/08/167392708.db2.gz AZTIXJZQJUAAGH-UHFFFAOYSA-N 0 0 180.251 1.717 10 10 ADCERN CCOCCc1ccc(N)cc1 35677275 167393521 /nfs/dbraw/zinc/39/35/21/167393521.db2.gz JJCAXAMFVUFDKS-UHFFFAOYSA-N 0 0 165.236 1.848 10 10 ADCERN CCOc1ccc(N(C)C)cc1N 32007467 167420479 /nfs/dbraw/zinc/42/04/79/167420479.db2.gz RYFKLIKBTGFANW-UHFFFAOYSA-N 0 0 180.251 1.734 10 10 ADCERN CC[C@@H]1C(=O)C(=O)C[C@@H]1C 12359513 167542717 /nfs/dbraw/zinc/54/27/17/167542717.db2.gz PJGUAPZBKDQAHE-WDSKDSINSA-N 0 0 140.182 1.191 10 10 ADCERN CC[C@@]1(OC)C=C[C@@H](OC)O1 39343435 167583304 /nfs/dbraw/zinc/58/33/04/167583304.db2.gz IAFCIPIBKATVRC-YUMQZZPRSA-N 0 0 158.197 1.298 10 10 ADCERN CC[C@@]1(OC)C=C[C@H](OC)O1 39343433 167583718 /nfs/dbraw/zinc/58/37/18/167583718.db2.gz IAFCIPIBKATVRC-SFYZADRCSA-N 0 0 158.197 1.298 10 10 ADCERN CC[C@H]1C(=O)C(=O)C[C@@H]1C 12359512 167672156 /nfs/dbraw/zinc/67/21/56/167672156.db2.gz PJGUAPZBKDQAHE-NTSWFWBYSA-N 0 0 140.182 1.191 10 10 ADCERN CC[C@]1(C)O[C@](C)(CC)C([N+]#N)=C1[O-] 37629717 167710104 /nfs/dbraw/zinc/71/01/04/167710104.db2.gz YKTJFEOTQLVWAH-ZJUUUORDSA-N 0 0 196.250 1.594 10 10 ADCERN CC[C@]1(OC)C=C[C@@H](OC)O1 39343434 167713545 /nfs/dbraw/zinc/71/35/45/167713545.db2.gz IAFCIPIBKATVRC-JGVFFNPUSA-N 0 0 158.197 1.298 10 10 ADCERN CN(C)/N=N/c1nccs1 204923433 167820989 /nfs/dbraw/zinc/82/09/89/167820989.db2.gz HEGKKTSVQAROKG-BQYQJAHWSA-N 0 0 156.214 1.703 10 10 ADCERN CN(C)C(=O)Nc1ccc(N)cc1 35408018 167823864 /nfs/dbraw/zinc/82/38/64/167823864.db2.gz XAKWXRNVLHIDDI-UHFFFAOYSA-N 0 0 179.223 1.362 10 10 ADCERN CN(C)c1ccc2c(c1)C(=O)CNC2 36155798 167856825 /nfs/dbraw/zinc/85/68/25/167856825.db2.gz XTRGTEISTLYIHJ-UHFFFAOYSA-N 0 0 190.246 1.039 10 10 ADCERN CN(O)/N=N/c1ccc(C(N)=O)cc1 28000455 167890500 /nfs/dbraw/zinc/89/05/00/167890500.db2.gz TZAVKUPEOLJMDE-ZHACJKMWSA-N 0 0 194.194 1.105 10 10 ADCERN CN1CCc2cc(O)c(O)cc21 38391992 167936223 /nfs/dbraw/zinc/93/62/23/167936223.db2.gz OREUKLHWMRALGC-UHFFFAOYSA-N 0 0 165.192 1.090 10 10 ADCERN C[NH2+]Cc1ccc2[nH]cc(C)c2c1[O-] 82888073 168017775 /nfs/dbraw/zinc/01/77/75/168017775.db2.gz PRPDTNREDHEFCV-UHFFFAOYSA-N 0 0 190.246 1.901 10 10 ADCERN C[NH2+]Cc1ccc(F)cc1[O-] 82844031 168018011 /nfs/dbraw/zinc/01/80/11/168018011.db2.gz YNNMFFRYNRBRII-UHFFFAOYSA-N 0 0 155.172 1.251 10 10 ADCERN C[NH2+]Cc1cccc(F)c1[O-] 82844034 168018839 /nfs/dbraw/zinc/01/88/39/168018839.db2.gz DOIHLIXUHFIFQM-UHFFFAOYSA-N 0 0 155.172 1.251 10 10 ADCERN C[NH2+]Cc1cccc(Cl)c1[O-] 39128265 168019084 /nfs/dbraw/zinc/01/90/84/168019084.db2.gz JJOKDOLYGVUQQS-UHFFFAOYSA-N 0 0 171.627 1.765 10 10 ADCERN C[NH2+][C@@H](C)c1ccc(F)cc1[O-] 62744662 168034335 /nfs/dbraw/zinc/03/43/35/168034335.db2.gz OSRPRJKBIQMTKF-LURJTMIESA-N 0 0 169.199 1.812 10 10 ADCERN C[NH2+][C@@H](C)c1c([O-])cccc1F 34666357 168034855 /nfs/dbraw/zinc/03/48/55/168034855.db2.gz WXRJPPKPAJJEDZ-LURJTMIESA-N 0 0 169.199 1.812 10 10 ADCERN C[NH2+][C@H](C)c1c([O-])cccc1F 34666358 168051681 /nfs/dbraw/zinc/05/16/81/168051681.db2.gz WXRJPPKPAJJEDZ-ZCFIWIBFSA-N 0 0 169.199 1.812 10 10 ADCERN C[NH2+][C@H](C)c1ccc(F)cc1[O-] 62744663 168052320 /nfs/dbraw/zinc/05/23/20/168052320.db2.gz OSRPRJKBIQMTKF-ZCFIWIBFSA-N 0 0 169.199 1.812 10 10 ADCERN COC(=O)/C=C/c1cccc(O)c1O 38881979 168078752 /nfs/dbraw/zinc/07/87/52/168078752.db2.gz CZQFUKCIRDAQGE-AATRIKPKSA-N 0 0 194.186 1.284 10 10 ADCERN COC(=O)CCNc1ccc(N)cc1 41041079 168086784 /nfs/dbraw/zinc/08/67/84/168086784.db2.gz LYNLFBQWNOMNEP-UHFFFAOYSA-N 0 0 194.234 1.244 10 10 ADCERN COC(=O)CCc1ccc(O)c(O)c1 32149018 168089463 /nfs/dbraw/zinc/08/94/63/168089463.db2.gz NTULQOXXTCSEHM-UHFFFAOYSA-N 0 0 196.202 1.203 10 10 biogenic ADCERN COC(=O)NCc1ccccc1O 21990915 168102865 /nfs/dbraw/zinc/10/28/65/168102865.db2.gz OWRCTAQXLPMEQY-UHFFFAOYSA-N 0 0 181.191 1.248 10 10 ADCERN COC(=O)[C@@H](C)Nc1ccc(N)cc1 49352067 168105474 /nfs/dbraw/zinc/10/54/74/168105474.db2.gz NEBATWIVSMEUOD-SSDOTTSWSA-N 0 0 194.234 1.242 10 10 ADCERN COC(=O)[C@H](C)Nc1ccc(N)cc1 49352063 168116733 /nfs/dbraw/zinc/11/67/33/168116733.db2.gz NEBATWIVSMEUOD-ZETCQYMHSA-N 0 0 194.234 1.242 10 10 ADCERN COCC[NH2+]Cc1cccc(F)c1[O-] 83343141 168168413 /nfs/dbraw/zinc/16/84/13/168168413.db2.gz PGHSBPCIONPQMM-UHFFFAOYSA-N 0 0 199.225 1.267 10 10 ADCERN COC[C@@H](C)CNc1ccc(N)cc1 45685599 168178905 /nfs/dbraw/zinc/17/89/05/168178905.db2.gz DHGSZFDZOFROTK-VIFPVBQESA-N 0 0 194.278 1.963 10 10 ADCERN COC[C@@H](C)N(C)c1ccc(N)cc1 42517337 168181493 /nfs/dbraw/zinc/18/14/93/168181493.db2.gz QQMUTCILVSXPCU-SECBINFHSA-N 0 0 194.278 1.740 10 10 ADCERN COC[C@@H](C)Nc1ccc(N)cc1 20382425 168182254 /nfs/dbraw/zinc/18/22/54/168182254.db2.gz IKSKRIGXFHSLOR-MRVPVSSYSA-N 0 0 180.251 1.716 10 10 ADCERN COC[C@H](C)CNc1ccc(N)cc1 45685601 168187115 /nfs/dbraw/zinc/18/71/15/168187115.db2.gz DHGSZFDZOFROTK-SECBINFHSA-N 0 0 194.278 1.963 10 10 ADCERN COC[C@H](C)N(C)c1ccc(N)cc1 42517336 168188751 /nfs/dbraw/zinc/18/87/51/168188751.db2.gz QQMUTCILVSXPCU-VIFPVBQESA-N 0 0 194.278 1.740 10 10 ADCERN CON(C)Cc1ccc(N)cc1 36825629 168199960 /nfs/dbraw/zinc/19/99/60/168199960.db2.gz DKDPUWAKYDYOAO-UHFFFAOYSA-N 0 0 166.224 1.262 10 10 ADCERN CON(C)c1ccc(N)cc1 36825522 168200705 /nfs/dbraw/zinc/20/07/05/168200705.db2.gz IFBSTSGTJMSUIN-UHFFFAOYSA-N 0 0 152.197 1.266 10 10 ADCERN CON(C)CCc1ccc(N)cc1 36825697 168201096 /nfs/dbraw/zinc/20/10/96/168201096.db2.gz HEUBRZUIVGBZJZ-UHFFFAOYSA-N 0 0 180.251 1.305 10 10 ADCERN CONCc1cccc(F)c1O 82855910 168201924 /nfs/dbraw/zinc/20/19/24/168201924.db2.gz CYARRCDLDATXRZ-UHFFFAOYSA-N 0 0 171.171 1.182 10 10 ADCERN CONCc1ccc(N(C)C)cc1 82872855 168202236 /nfs/dbraw/zinc/20/22/36/168202236.db2.gz ZESXPMXJDQFNRC-UHFFFAOYSA-N 0 0 180.251 1.404 10 10 ADCERN CONCc1cc(Cl)ccc1O 82887913 168202754 /nfs/dbraw/zinc/20/27/54/168202754.db2.gz XSUJOVKGKQRGSX-UHFFFAOYSA-N 0 0 187.626 1.697 10 10 ADCERN CONCc1ccc(OC)cc1O 82875600 168202882 /nfs/dbraw/zinc/20/28/82/168202882.db2.gz YIYJUJPKUWULCY-UHFFFAOYSA-N 0 0 183.207 1.052 10 10 ADCERN COc1c(C)cc(N(C)C)c(C)c1N 83230322 168222737 /nfs/dbraw/zinc/22/27/37/168222737.db2.gz XHUVMEMOELXNRR-UHFFFAOYSA-N 0 0 194.278 1.960 10 10 ADCERN COc1c(N)cc(N(C)C)c(C)c1C 83224809 168224670 /nfs/dbraw/zinc/22/46/70/168224670.db2.gz CPCOGPYIALXQBF-UHFFFAOYSA-N 0 0 194.278 1.960 10 10 ADCERN COc1c(C[NH3+])c([O-])cc2occc12 82891972 168225106 /nfs/dbraw/zinc/22/51/06/168225106.db2.gz QFBWZSIOYKYCCT-UHFFFAOYSA-N 0 0 193.202 1.606 10 10 ADCERN COc1cc(C)c(N(C)C)c(C)c1N 83224895 168231078 /nfs/dbraw/zinc/23/10/78/168231078.db2.gz TYRKYWNSQCWWBQ-UHFFFAOYSA-N 0 0 194.278 1.960 10 10 ADCERN COc1cc(C)c(N(C)C)cc1N 83224025 168231249 /nfs/dbraw/zinc/23/12/49/168231249.db2.gz RCSHZAZQCHCTJD-UHFFFAOYSA-N 0 0 180.251 1.652 10 10 ADCERN COc1cc(N(C)C)cc(N)c1OC 83227667 168234980 /nfs/dbraw/zinc/23/49/80/168234980.db2.gz CEEYUZXRFVARQQ-UHFFFAOYSA-N 0 0 196.250 1.352 10 10 ADCERN COc1cc([O-])c(C[NH3+])c2occc12 82891974 168237134 /nfs/dbraw/zinc/23/71/34/168237134.db2.gz CLLYPWOOMNZIQJ-UHFFFAOYSA-N 0 0 193.202 1.606 10 10 ADCERN COc1cc(O)c(O)c([N+](=O)[O-])c1 96395155 168238169 /nfs/dbraw/zinc/23/81/69/168238169.db2.gz TXXPEPTZWGPDQU-UHFFFAOYSA-N 0 0 185.135 1.015 10 10 ADCERN COc1cc(OC)c(N(C)C)cc1N 83227672 168239139 /nfs/dbraw/zinc/23/91/39/168239139.db2.gz WNRUKQIKMYECTG-UHFFFAOYSA-N 0 0 196.250 1.352 10 10 ADCERN COc1cc2c(cc1N)N(C)CC2 82397783 168239992 /nfs/dbraw/zinc/23/99/92/168239992.db2.gz LAMUHGWFYNMFAF-UHFFFAOYSA-N 0 0 178.235 1.270 10 10 ADCERN COc1cc2c(cc1N(C)C)CCN2 82388662 168240064 /nfs/dbraw/zinc/24/00/64/168240064.db2.gz PYGDXEWOSCSLIE-UHFFFAOYSA-N 0 0 192.262 1.729 10 10 ADCERN COc1cc([N+](=O)[O-])cc(O)c1O 39291310 168241011 /nfs/dbraw/zinc/24/10/11/168241011.db2.gz MTYDUOTUHXSLLL-UHFFFAOYSA-N 0 0 185.135 1.015 10 10 ADCERN COc1cc2c(cc1C=O)N(C)CC2 82889331 168241321 /nfs/dbraw/zinc/24/13/21/168241321.db2.gz WDRABEBYQZYLRS-UHFFFAOYSA-N 0 0 191.230 1.500 10 10 ADCERN COc1ccc(C(=O)C(C)=O)cc1F 57489871 168244508 /nfs/dbraw/zinc/24/45/08/168244508.db2.gz MFYKJHAVJAFKAO-UHFFFAOYSA-N 0 0 196.177 1.606 10 10 ADCERN COc1ccc(C(=O)C(C)=O)cc1C 57488505 168245151 /nfs/dbraw/zinc/24/51/51/168245151.db2.gz BTEKIMBCKCRICD-UHFFFAOYSA-N 0 0 192.214 1.775 10 10 ADCERN COc1ccc(C)c(O)c1O 39410317 168246221 /nfs/dbraw/zinc/24/62/21/168246221.db2.gz TWXQXLIAMSCBKL-UHFFFAOYSA-N 0 0 154.165 1.415 10 10 ADCERN COc1ccc(C)c2c1C(=O)CC2=O 2509466 168246615 /nfs/dbraw/zinc/24/66/15/168246615.db2.gz GFONYYFTZWJJOW-UHFFFAOYSA-N 0 0 190.198 1.773 10 10 ADCERN COc1ccc(C)cc1C(=O)C(C)=O 57488507 168248363 /nfs/dbraw/zinc/24/83/63/168248363.db2.gz WHODCMCPYPWCMC-UHFFFAOYSA-N 0 0 192.214 1.775 10 10 ADCERN COc1ccc(F)cc1C(=O)C(C)=O 57489877 168252641 /nfs/dbraw/zinc/25/26/41/168252641.db2.gz LVQZVCUONABTEE-UHFFFAOYSA-N 0 0 196.177 1.606 10 10 ADCERN COc1ccc(N(C)C)cc1OC 82712904 168253545 /nfs/dbraw/zinc/25/35/45/168253545.db2.gz OJSINGAPXRDNSN-UHFFFAOYSA-N 0 0 181.235 1.770 10 10 ADCERN COc1ccc(N(C)C)c(F)c1 82712897 168253757 /nfs/dbraw/zinc/25/37/57/168253757.db2.gz KHQPXFZEUYUZEE-UHFFFAOYSA-N 0 0 169.199 1.900 10 10 ADCERN COc1ccc(N(C)CC(C)=O)cc1 39299446 168253787 /nfs/dbraw/zinc/25/37/87/168253787.db2.gz DCUJDGBQCQDCRN-UHFFFAOYSA-N 0 0 193.246 1.720 10 10 ADCERN COc1ccc(N(C)C)cc1O 90548101 168254380 /nfs/dbraw/zinc/25/43/80/168254380.db2.gz LORNBCIETCHTAI-UHFFFAOYSA-N 0 0 167.208 1.467 10 10 ADCERN COc1ccc(N(C)C)cc1F 82712899 168254768 /nfs/dbraw/zinc/25/47/68/168254768.db2.gz HCEOFEDWTJMNTI-UHFFFAOYSA-N 0 0 169.199 1.900 10 10 ADCERN COc1ccc(N(C)C)c(O)c1 95719900 168254798 /nfs/dbraw/zinc/25/47/98/168254798.db2.gz WALUWQHOXQHKDI-UHFFFAOYSA-N 0 0 167.208 1.467 10 10 ADCERN COc1ccc(OC)c(O)c1O 38338506 168256458 /nfs/dbraw/zinc/25/64/58/168256458.db2.gz VGULQRVGQOWFOY-UHFFFAOYSA-N 0 0 170.164 1.115 10 10 biogenic,in-vitro ADCERN COc1ccc2c(c1)CCN2C 39270046 168261131 /nfs/dbraw/zinc/26/11/31/168261131.db2.gz BACGBOIFTFSBHS-UHFFFAOYSA-N 0 0 163.220 1.688 10 10 ADCERN COc1ccc2c(c1)NCCCN2C 76635496 168263978 /nfs/dbraw/zinc/26/39/78/168263978.db2.gz RFUJCOSROBGBJA-UHFFFAOYSA-N 0 0 192.262 1.947 10 10 ADCERN COc1cccc(C(=O)C(C)=O)c1 58519174 168267777 /nfs/dbraw/zinc/26/77/77/168267777.db2.gz WEZYDZVQVRDNAZ-UHFFFAOYSA-N 0 0 178.187 1.467 10 10 ADCERN COc1c[nH]c(CN=[N+]=[N-])cc1=O 36261825 168279605 /nfs/dbraw/zinc/27/96/05/168279605.db2.gz NGRHKUYBHGKLFB-UHFFFAOYSA-N 0 0 180.167 1.606 10 10 ADCERN CSCC(=O)Nc1ccc(N)cc1 38063554 168298068 /nfs/dbraw/zinc/29/80/68/168298068.db2.gz GKKASYFNGOWISD-UHFFFAOYSA-N 0 0 196.275 1.570 10 10 ADCERN C[C@@H](Cc1ccc(O)c(O)c1)[N+](=O)[O-] 2579030 168353844 /nfs/dbraw/zinc/35/38/44/168353844.db2.gz BGGUEQUJLQACGS-LURJTMIESA-N 0 0 197.190 1.306 10 10 ADCERN C[C@@H](Cc1cccc(O)c1O)[N+](=O)[O-] 2579027 168353900 /nfs/dbraw/zinc/35/39/00/168353900.db2.gz AWHJVNXGKNBMCU-LURJTMIESA-N 0 0 197.190 1.306 10 10 ADCERN C[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1[O-] 83591695 168370227 /nfs/dbraw/zinc/37/02/27/168370227.db2.gz MBXJVOYZJGGBKH-RXMQYKEDSA-N 0 0 182.179 1.320 10 10 ADCERN C[C@@H]([NH3+])c1cc(C=O)ccc1[O-] 83591175 168370698 /nfs/dbraw/zinc/37/06/98/168370698.db2.gz DNEAQYMAYOITLR-ZCFIWIBFSA-N 0 0 165.192 1.224 10 10 ADCERN C[C@@H]([NH3+])c1sccc1[O-] 106068868 168375426 /nfs/dbraw/zinc/37/54/26/168375426.db2.gz MXSWQGXZUVIPCU-SCSAIBSYSA-N 0 0 143.211 1.473 10 10 ADCERN C[C@@H](O)CCCOc1ccc(N)cc1 90769097 168390131 /nfs/dbraw/zinc/39/01/31/168390131.db2.gz YANOLXYXLXNCFB-SECBINFHSA-N 0 0 195.262 1.809 10 10 ADCERN C[C@@H](O)CN(C)c1ccc(N)cc1 51819566 168392453 /nfs/dbraw/zinc/39/24/53/168392453.db2.gz OPBIJZZLCWOWFJ-MRVPVSSYSA-N 0 0 180.251 1.086 10 10 ADCERN C[C@@H](O)C[NH2+]Cc1cccc(F)c1[O-] 83343149 168395893 /nfs/dbraw/zinc/39/58/93/168395893.db2.gz RMYDMXBZUAIWPG-SSDOTTSWSA-N 0 0 199.225 1.002 10 10 ADCERN C[C@@H](O)COc1ccc(N)cc1 38055880 168396309 /nfs/dbraw/zinc/39/63/09/168396309.db2.gz HVNOWXUNCGUHEP-SSDOTTSWSA-N 0 0 167.208 1.028 10 10 ADCERN C[C@@H](c1ccccc1O)N(C)C=O 38089758 168407322 /nfs/dbraw/zinc/40/73/22/168407322.db2.gz ZSGUBPUXMMCGSM-QMMMGPOBSA-N 0 0 179.219 1.541 10 10 ADCERN C[C@@H]1OCc2c(ccc(O)c2O)C1=O 40952227 168488211 /nfs/dbraw/zinc/48/82/11/168488211.db2.gz XMPDGGPOGJOFIJ-YFKPBYRVSA-N 0 0 194.186 1.199 10 10 ADCERN C[C@H](O)c1ccc(O)c(O)c1 13340449 168586753 /nfs/dbraw/zinc/58/67/53/168586753.db2.gz LOXKYYNKSCBYLB-YFKPBYRVSA-N 0 0 154.165 1.151 10 10 ADCERN C[C@H](c1ccccc1O)N(C)O 82852659 168590622 /nfs/dbraw/zinc/59/06/22/168590622.db2.gz YOCFRNVDRMDFHL-SSDOTTSWSA-N 0 0 167.208 1.774 10 10 ADCERN C[S@](=O)CCc1ccc(N)cc1 40972225 168694757 /nfs/dbraw/zinc/69/47/57/168694757.db2.gz MFZMXTWNEWSKTE-GFCCVEGCSA-N 0 0 183.276 1.190 10 10 ADCERN C[S@](=O)Cc1ccc(N)cc1 40971961 168694854 /nfs/dbraw/zinc/69/48/54/168694854.db2.gz ZHPRIDXERKSLCY-LLVKDONJSA-N 0 0 169.249 1.147 10 10 ADCERN Cc1cc(O)c(O)c(C)c1O 34155937 168773804 /nfs/dbraw/zinc/77/38/04/168773804.db2.gz SMETXUPBOCFVOE-UHFFFAOYSA-N 0 0 154.165 1.420 10 10 ADCERN Cc1cc(O)c(O)cc1C 3200918 168774433 /nfs/dbraw/zinc/77/44/33/168774433.db2.gz VKQJFKLRXDLRNP-UHFFFAOYSA-N 0 0 138.166 1.715 10 10 ADCERN Cc1cc2c(nn1)-c1ccccc1C2=O 1638975 168789034 /nfs/dbraw/zinc/78/90/34/168789034.db2.gz STADVKHJCBJICA-UHFFFAOYSA-N 0 0 196.209 1.996 10 10 ADCERN Cc1cc2cc(O)c(O)cc2[nH]1 34165453 168789921 /nfs/dbraw/zinc/78/99/21/168789921.db2.gz QGJCWKNNWOVPTJ-UHFFFAOYSA-N 0 0 163.176 1.888 10 10 ADCERN Cc1cccc(Cn2cncn2)c1O 5419620 168868283 /nfs/dbraw/zinc/86/82/83/168868283.db2.gz BIOMMTISCJYERV-UHFFFAOYSA-N 0 0 189.218 1.340 10 10 ADCERN Cc1cccc(S(=O)(=O)[N-][N+]#N)c1 34669765 168870913 /nfs/dbraw/zinc/87/09/13/168870913.db2.gz PVSHYFYUFOBUOD-UHFFFAOYSA-N 0 0 197.219 1.994 10 10 ADCERN Cc1conc1N=NN(C)C 255974415 168919099 /nfs/dbraw/zinc/91/90/99/168919099.db2.gz GMGXLEBBWNRKTC-UHFFFAOYSA-N 0 0 154.173 1.543 10 10 ADCERN Cc1coc2c([O-])c(C[NH3+])ccc12 82869428 168920001 /nfs/dbraw/zinc/92/00/01/168920001.db2.gz HLGKAANHECSNGV-UHFFFAOYSA-N 0 0 177.203 1.906 10 10 ADCERN Cc1[nH]c(=O)[nH]c2ccc(O)c(=O)c1-2 29215538 168946702 /nfs/dbraw/zinc/94/67/02/168946702.db2.gz PMTJCWCPGDTZDE-UHFFFAOYSA-N 0 0 192.174 1.055 10 10 ADCERN Cc1nn(-c2ccc(N)cc2)nc1C 34768435 168982294 /nfs/dbraw/zinc/98/22/94/168982294.db2.gz WWPIGCQUECPIOY-UHFFFAOYSA-N 0 0 188.234 1.466 10 10 ADCERN Cc1nncn1-c1ccc(N)cc1 82587748 168995184 /nfs/dbraw/zinc/99/51/84/168995184.db2.gz XIUXLJCTKCCLPP-UHFFFAOYSA-N 0 0 174.207 1.158 10 10 ADCERN Cc1noc2c(C[NH3+])c([O-])ccc12 82870226 169003957 /nfs/dbraw/zinc/00/39/57/169003957.db2.gz PGAIYNPAZBARLB-UHFFFAOYSA-N 0 0 178.191 1.301 10 10 ADCERN Cn1c(Cl)nc2cc(O)c(O)cc21 95922651 169032723 /nfs/dbraw/zinc/03/27/23/169032723.db2.gz HFPIVJMZKQYETL-UHFFFAOYSA-N 0 0 198.609 1.638 10 10 ADCERN Cn1cc(O)c2cc(O)c(O)cc21 104374661 169041395 /nfs/dbraw/zinc/04/13/95/169041395.db2.gz DINWCUSJIVPQIO-UHFFFAOYSA-N 0 0 179.175 1.295 10 10 ADCERN Cn1ccc2cc(O)c(O)cc21 5161590 169047538 /nfs/dbraw/zinc/04/75/38/169047538.db2.gz VXOSJAYSAUDUOR-UHFFFAOYSA-N 0 0 163.176 1.590 10 10 ADCERN Cn1ccnc1Cc1ccc(N)cc1 82530032 169052442 /nfs/dbraw/zinc/05/24/42/169052442.db2.gz ORZRLAXRNHPVGC-UHFFFAOYSA-N 0 0 187.246 1.593 10 10 ADCERN Cn1ccnc1-c1ccc(O)c(O)c1 40862748 169052814 /nfs/dbraw/zinc/05/28/14/169052814.db2.gz YRYPXAFIUGHFAC-UHFFFAOYSA-N 0 0 190.202 1.498 10 10 ADCERN Cn1ccnc1Oc1ccc(N)cc1 50606698 169053081 /nfs/dbraw/zinc/05/30/81/169053081.db2.gz NERGMPLRKHVSBG-UHFFFAOYSA-N 0 0 189.218 1.795 10 10 ADCERN N#CN=[N+]([O-])c1ccccc1 100434991 169091179 /nfs/dbraw/zinc/09/11/79/169091179.db2.gz IIYWDRMGBBSUQS-KTKRTIGZSA-N 0 0 147.137 1.762 10 10 ADCERN N#C/N=N\C(=O)c1ccccc1 100213739 169091621 /nfs/dbraw/zinc/09/16/21/169091621.db2.gz SISPERNKPCHEJO-KHPPLWFESA-N 0 0 159.148 1.760 10 10 ADCERN N/N=N\c1ccccc1C=O 39061878 169134977 /nfs/dbraw/zinc/13/49/77/169134977.db2.gz APZZMABBWTWSRF-UHFFFAOYSA-N 0 0 149.153 1.457 10 10 ADCERN N1=Nc2nonc2N=Nc2nonc21 17823476 169135462 /nfs/dbraw/zinc/13/54/62/169135462.db2.gz SSXRRHOTFXLQNL-UHFFFAOYSA-N 0 0 192.098 1.597 10 10 ADCERN N=Nc1ccc(C(N)=O)cc1 38809801 169143965 /nfs/dbraw/zinc/14/39/65/169143965.db2.gz YNPDMGPDTKJMFU-UHFFFAOYSA-N 0 0 149.153 1.448 10 10 ADCERN N=Nc1ncccn1 38844037 169144047 /nfs/dbraw/zinc/14/40/47/169144047.db2.gz DUYACIYHYFIKBQ-UHFFFAOYSA-N 0 0 108.104 1.139 10 10 ADCERN N=Nc1ccc(NCCO)cc1 2572137 169144162 /nfs/dbraw/zinc/14/41/62/169144162.db2.gz WSODWCIKOQLCBG-UHFFFAOYSA-N 0 0 165.196 1.753 10 10 ADCERN N=NC(=O)c1ccncc1 16051610 169144520 /nfs/dbraw/zinc/14/45/20/169144520.db2.gz QFLYISKABRUWCS-UHFFFAOYSA-N 0 0 135.126 1.253 10 10 in-vitro ADCERN N=Nc1ncc([N+](=O)[O-])s1 39134812 169144540 /nfs/dbraw/zinc/14/45/40/169144540.db2.gz IBZCZYKRXODAFF-UHFFFAOYSA-N 0 0 158.142 1.714 10 10 ADCERN N=Nc1ccccn1 38844049 169144755 /nfs/dbraw/zinc/14/47/55/169144755.db2.gz CCTAFPNIKKIEAW-UHFFFAOYSA-N 0 0 107.116 1.744 10 10 ADCERN N=Nc1ccncn1 39052193 169144934 /nfs/dbraw/zinc/14/49/34/169144934.db2.gz BVVWPZCBCABICO-UHFFFAOYSA-N 0 0 108.104 1.139 10 10 ADCERN N=Nc1ncnc2[nH]cnc12 39053704 169145194 /nfs/dbraw/zinc/14/51/94/169145194.db2.gz BZMJAQPGGPNAHE-UHFFFAOYSA-N 0 0 148.129 1.015 10 10 ADCERN N=Nc1cncnc1 39052191 169145443 /nfs/dbraw/zinc/14/54/43/169145443.db2.gz HIVLWOLRCVGONQ-UHFFFAOYSA-N 0 0 108.104 1.139 10 10 ADCERN NC(=O)CCCc1ccc(N)cc1 114066103 169148924 /nfs/dbraw/zinc/14/89/24/169148924.db2.gz ZIYKAMLQVZCJRC-UHFFFAOYSA-N 0 0 178.235 1.077 10 10 ADCERN [NH3+]CCc1c[nH]c2c(O)c(O)ccc12 2005702 169196109 /nfs/dbraw/zinc/19/61/09/169196109.db2.gz JPQILYNPNMIPHV-UHFFFAOYSA-N 0 0 192.218 1.080 10 10 ADCERN [NH3+]CCc1c[nH]c2ccc(O)c(O)c12 6091793 169196422 /nfs/dbraw/zinc/19/64/22/169196422.db2.gz HKPREGWFNPFQEA-UHFFFAOYSA-N 0 0 192.218 1.080 10 10 ADCERN NC[C@@H]([NH3+])c1cccc(Cl)c1[O-] 72200285 169203702 /nfs/dbraw/zinc/20/37/02/169203702.db2.gz VXOFZESMCDUNPO-SSDOTTSWSA-N 0 0 186.642 1.004 10 10 ADCERN NC[C@H]([NH3+])c1cccc(Cl)c1[O-] 72200286 169213372 /nfs/dbraw/zinc/21/33/72/169213372.db2.gz VXOFZESMCDUNPO-ZETCQYMHSA-N 0 0 186.642 1.004 10 10 ADCERN [NH3+]Cc1c([O-])ccc(F)c1F 75926752 169219623 /nfs/dbraw/zinc/21/96/23/169219623.db2.gz KSBCJSXTAFYAMH-UHFFFAOYSA-N 0 0 159.135 1.129 10 10 ADCERN [NH3+]Cc1cc(F)cc(Cl)c1[O-] 29220529 169219983 /nfs/dbraw/zinc/21/99/83/169219983.db2.gz XUSCKYPTQUBNQG-UHFFFAOYSA-N 0 0 175.590 1.643 10 10 ADCERN [NH3+]Cc1cc(Cl)cc(F)c1[O-] 29220873 169221191 /nfs/dbraw/zinc/22/11/91/169221191.db2.gz GGGZBWUPZBXYAE-UHFFFAOYSA-N 0 0 175.590 1.643 10 10 ADCERN [NH3+]Cc1ccc(F)c(F)c1[O-] 82632318 169222331 /nfs/dbraw/zinc/22/23/31/169222331.db2.gz QLUQVLOLVCDKFT-UHFFFAOYSA-N 0 0 159.135 1.129 10 10 ADCERN [NH3+]Cc1cc2sc(=O)oc2cc1[O-] 82909985 169222523 /nfs/dbraw/zinc/22/25/23/169222523.db2.gz POMJMJNYSGEQOA-UHFFFAOYSA-N 0 0 197.215 1.019 10 10 ADCERN [NH3+]Cc1cccc(C(F)(F)F)c1[O-] 82636553 169224974 /nfs/dbraw/zinc/22/49/74/169224974.db2.gz ODOIIVJXYKKRSZ-UHFFFAOYSA-N 0 0 191.152 1.870 10 10 ADCERN NNCc1ccc(N2CCCC2)cc1 96663675 169237190 /nfs/dbraw/zinc/23/71/90/169237190.db2.gz QRESMONVTJIAHC-UHFFFAOYSA-N 0 0 191.278 1.250 10 10 ADCERN [NH3+][C@@H](CO)c1cccc(Cl)c1[O-] 72197607 169245697 /nfs/dbraw/zinc/24/56/97/169245697.db2.gz PDKJEZHXIVATRZ-ZETCQYMHSA-N 0 0 187.626 1.038 10 10 ADCERN [NH3+][C@H](CO)c1cccc(Cl)c1[O-] 72197606 169266917 /nfs/dbraw/zinc/26/69/17/169266917.db2.gz PDKJEZHXIVATRZ-SSDOTTSWSA-N 0 0 187.626 1.038 10 10 ADCERN Nc1c(O)c(O)cc2ccccc12 62718705 169282537 /nfs/dbraw/zinc/28/25/37/169282537.db2.gz VRRRFZAFEQBWAS-UHFFFAOYSA-N 0 0 175.187 1.833 10 10 ADCERN Nc1c(O)c(O)c2ccccc2c1N 62719802 169282609 /nfs/dbraw/zinc/28/26/09/169282609.db2.gz JBYDXPNHIIFEDK-UHFFFAOYSA-N 0 0 190.202 1.415 10 10 ADCERN Nc1c(O)c(O)c(N)c2ccccc12 62719815 169282883 /nfs/dbraw/zinc/28/28/83/169282883.db2.gz VLAVJAMNZQLIRP-UHFFFAOYSA-N 0 0 190.202 1.415 10 10 ADCERN Nc1cc(O)c(O)c2ccccc12 59376738 169286773 /nfs/dbraw/zinc/28/67/73/169286773.db2.gz BMBCZQQICGADPE-UHFFFAOYSA-N 0 0 175.187 1.833 10 10 ADCERN Nc1cc(O)c(=O)c2ccc[nH]c1-2 13213587 169287721 /nfs/dbraw/zinc/28/77/21/169287721.db2.gz VUYJUNNNRNSMEG-UHFFFAOYSA-N 0 0 176.175 1.228 10 10 ADCERN Nc1ccc(-n2ccc(=O)cc2)cc1 113066501 169290315 /nfs/dbraw/zinc/29/03/15/169290315.db2.gz PMJYJHYOCMGBPS-UHFFFAOYSA-N 0 0 186.214 1.420 10 10 ADCERN Nc1ccc(CCc2nnc[nH]2)cc1 82530161 169290837 /nfs/dbraw/zinc/29/08/37/169290837.db2.gz KJWLRJDCERVVMD-UHFFFAOYSA-N 0 0 188.234 1.172 10 10 ADCERN Nc1ccc(CC[N+](=O)[O-])cc1 2244072 169290858 /nfs/dbraw/zinc/29/08/58/169290858.db2.gz VDABVMSUEPVBJI-UHFFFAOYSA-N 0 0 166.180 1.088 10 10 ADCERN Nc1ccc(CSCCO)cc1 36335952 169291050 /nfs/dbraw/zinc/29/10/50/169291050.db2.gz KHLAINYLMVYHPR-UHFFFAOYSA-N 0 0 183.276 1.494 10 10 ADCERN Nc1ccc(CCn2cncn2)cc1 35677210 169291061 /nfs/dbraw/zinc/29/10/61/169291061.db2.gz WIYKLVLKXVSAEA-UHFFFAOYSA-N 0 0 188.234 1.103 10 10 ADCERN Nc1ccc(CCc2ncc[nH]2)cc1 82530036 169291508 /nfs/dbraw/zinc/29/15/08/169291508.db2.gz NBOLMDNLNZZDAV-UHFFFAOYSA-N 0 0 187.246 1.777 10 10 ADCERN Nc1ccc(CNc2ccon2)cc1 83341432 169291536 /nfs/dbraw/zinc/29/15/36/169291536.db2.gz CPNBWDFEVJAYHC-UHFFFAOYSA-N 0 0 189.218 1.869 10 10 ADCERN Nc1ccc(COCCCCO)cc1 43444938 169291598 /nfs/dbraw/zinc/29/15/98/169291598.db2.gz GMJLYMBCCARIGL-UHFFFAOYSA-N 0 0 195.262 1.558 10 10 ADCERN Nc1ccc(C[C@H]2CCC(=O)N2)cc1 82390358 169291653 /nfs/dbraw/zinc/29/16/53/169291653.db2.gz RTYUIWKAMKARBN-SNVBAGLBSA-N 0 0 190.246 1.090 10 10 ADCERN Nc1ccc(CCn2cnnc2)cc1 54405078 169291671 /nfs/dbraw/zinc/29/16/71/169291671.db2.gz YDGMXQYXLVMJEN-UHFFFAOYSA-N 0 0 188.234 1.103 10 10 ADCERN Nc1ccc(C[C@@H]2CCC(=O)N2)cc1 82390357 169291686 /nfs/dbraw/zinc/29/16/86/169291686.db2.gz RTYUIWKAMKARBN-JTQLQIEISA-N 0 0 190.246 1.090 10 10 ADCERN Nc1ccc(CSCCCO)cc1 58240454 169291788 /nfs/dbraw/zinc/29/17/88/169291788.db2.gz JCLJKPZINSWJCU-UHFFFAOYSA-N 0 0 197.303 1.884 10 10 ADCERN Nc1ccc(C[C@@H]2CCCO2)cc1 78499062 169291839 /nfs/dbraw/zinc/29/18/39/169291839.db2.gz FJSRKYMNJQZGRE-NSHDSACASA-N 0 0 177.247 1.990 10 10 ADCERN Nc1ccc(Cc2ncncn2)cc1 82529944 169292164 /nfs/dbraw/zinc/29/21/64/169292164.db2.gz MVSBGFJOJUCULA-UHFFFAOYSA-N 0 0 186.218 1.045 10 10 ADCERN Nc1ccc(Cc2ncco2)cc1 82529307 169292178 /nfs/dbraw/zinc/29/21/78/169292178.db2.gz HLFPNGIGPXABGD-UHFFFAOYSA-N 0 0 174.203 1.848 10 10 ADCERN Nc1ccc(O[C@@H]2CCC[C@@H]2O)cc1 38055870 169292187 /nfs/dbraw/zinc/29/21/87/169292187.db2.gz XYVNJKSIGABMBM-WDEREUQCSA-N 0 0 193.246 1.561 10 10 ADCERN Nc1ccc(NC2CC2)cc1 34939554 169292210 /nfs/dbraw/zinc/29/22/10/169292210.db2.gz WDLOEDQOXWKFHS-UHFFFAOYSA-N 0 0 148.209 1.843 10 10 ADCERN Nc1ccc(O[C@H]2CCC[C@H]2O)cc1 38055873 169292224 /nfs/dbraw/zinc/29/22/24/169292224.db2.gz XYVNJKSIGABMBM-MNOVXSKESA-N 0 0 193.246 1.561 10 10 ADCERN Nc1ccc(O[C@H]2CCC[C@@H]2O)cc1 38055871 169292384 /nfs/dbraw/zinc/29/23/84/169292384.db2.gz XYVNJKSIGABMBM-QWRGUYRKSA-N 0 0 193.246 1.561 10 10 ADCERN Nc1ccc(Oc2nccnn2)cc1 40542908 169292441 /nfs/dbraw/zinc/29/24/41/169292441.db2.gz MPURMBHMBDYJNT-UHFFFAOYSA-N 0 0 188.190 1.246 10 10 ADCERN Nc1ccc(O[C@@H]2CCC[C@H]2O)cc1 38055872 169292581 /nfs/dbraw/zinc/29/25/81/169292581.db2.gz XYVNJKSIGABMBM-GHMZBOCLSA-N 0 0 193.246 1.561 10 10 ADCERN Nc1ccc(NCc2ncc[nH]2)cc1 39368875 169292615 /nfs/dbraw/zinc/29/26/15/169292615.db2.gz NSJAZMFQWIVAKI-UHFFFAOYSA-N 0 0 188.234 1.604 10 10 ADCERN Nc1ccc(OCc2ccno2)cc1 38055846 169292661 /nfs/dbraw/zinc/29/26/61/169292661.db2.gz GZZHDSBFDWCBRY-UHFFFAOYSA-N 0 0 190.202 1.836 10 10 ADCERN Nc1ccc(NO)cc1 34407676 169292729 /nfs/dbraw/zinc/29/27/29/169292729.db2.gz HVYJFTRWLWDIKG-UHFFFAOYSA-N 0 0 124.143 1.070 10 10 ADCERN Nc1ccc(OCCCCCO)cc1 33878396 169292751 /nfs/dbraw/zinc/29/27/51/169292751.db2.gz UGIFBNVGQGRKEM-UHFFFAOYSA-N 0 0 195.262 1.810 10 10 ADCERN Nc1ccc(OCc2ncco2)cc1 82530312 169292808 /nfs/dbraw/zinc/29/28/08/169292808.db2.gz LMSWJHPCKMGVSW-UHFFFAOYSA-N 0 0 190.202 1.836 10 10 ADCERN Nc1ccc(N2CCCOCC2)cc1 61916850 169292843 /nfs/dbraw/zinc/29/28/43/169292843.db2.gz RBTMFXZKNPUHIN-UHFFFAOYSA-N 0 0 192.262 1.496 10 10 ADCERN Nc1ccc(NCc2cc[nH]n2)cc1 41014276 169292849 /nfs/dbraw/zinc/29/28/49/169292849.db2.gz ONJWNNKHIZVILR-UHFFFAOYSA-N 0 0 188.234 1.604 10 10 ADCERN Nc1ccc(Oc2cncnc2)cc1 83252065 169292856 /nfs/dbraw/zinc/29/28/56/169292856.db2.gz NIULNGPCCYCOEM-UHFFFAOYSA-N 0 0 187.202 1.851 10 10 ADCERN Nc1ccc(NCc2cn[nH]c2)cc1 42358469 169292877 /nfs/dbraw/zinc/29/28/77/169292877.db2.gz OUQIVCRYLQALPF-UHFFFAOYSA-N 0 0 188.234 1.604 10 10 ADCERN Nc1ccc(OCc2ncc[nH]2)cc1 82530212 169292964 /nfs/dbraw/zinc/29/29/64/169292964.db2.gz HZHAHPAOZPASPU-UHFFFAOYSA-N 0 0 189.218 1.571 10 10 ADCERN Nc1ccc(OC2CC2)cc1 40571366 169292992 /nfs/dbraw/zinc/29/29/92/169292992.db2.gz RANNTDOLEANZKL-UHFFFAOYSA-N 0 0 149.193 1.810 10 10 ADCERN Nc1ccc(OCc2ncno2)cc1 38055605 169293088 /nfs/dbraw/zinc/29/30/88/169293088.db2.gz CSDWZKRCZAFZBW-UHFFFAOYSA-N 0 0 191.190 1.231 10 10 ADCERN Nc1ccc(NCCCO)cc1 37383139 169293135 /nfs/dbraw/zinc/29/31/35/169293135.db2.gz MZQGZBUNWFAKAC-UHFFFAOYSA-N 0 0 166.224 1.063 10 10 ADCERN Nc1ccc(Nc2cccnc2)nc1 8419455 169293184 /nfs/dbraw/zinc/29/31/84/169293184.db2.gz MRPSCVYKOWILOQ-UHFFFAOYSA-N 0 0 186.218 1.802 10 10 ADCERN Nc1ccc(Nc2ccncn2)cc1 40862847 169293186 /nfs/dbraw/zinc/29/31/86/169293186.db2.gz RRLQXAZITDNVTC-UHFFFAOYSA-N 0 0 186.218 1.802 10 10 ADCERN Nc1ccc(NC[C@H]2CCOC2)cc1 61146656 169293227 /nfs/dbraw/zinc/29/32/27/169293227.db2.gz WKYRRIVPDNXZFO-SECBINFHSA-N 0 0 192.262 1.717 10 10 ADCERN Nc1ccc(Nc2cccnn2)cc1 52815777 169293263 /nfs/dbraw/zinc/29/32/63/169293263.db2.gz UAFWHPVILORYQL-UHFFFAOYSA-N 0 0 186.218 1.802 10 10 ADCERN Nc1ccc(NC[C@@H]2CCOC2)cc1 61146655 169293283 /nfs/dbraw/zinc/29/32/83/169293283.db2.gz WKYRRIVPDNXZFO-VIFPVBQESA-N 0 0 192.262 1.717 10 10 ADCERN Nc1cccc2c1C(=O)CC2=O 34188305 169297625 /nfs/dbraw/zinc/29/76/25/169297625.db2.gz VPHAFJMMCBWBTN-UHFFFAOYSA-N 0 0 161.160 1.038 10 10 ADCERN Nc1ccoc1C=S 38281966 169301049 /nfs/dbraw/zinc/30/10/49/169301049.db2.gz AHNBNOMTTSEFSI-UHFFFAOYSA-N 0 0 127.168 1.210 10 10 ADCERN Nc1sccc1C=O 38433635 169312848 /nfs/dbraw/zinc/31/28/48/169312848.db2.gz XDCLULRDALXFAX-UHFFFAOYSA-N 0 0 127.168 1.143 10 10 ADCERN Nc1sccc1C(=O)N1CCCC1 104858705 169312959 /nfs/dbraw/zinc/31/29/59/169312959.db2.gz XKMGDDDUAMFODD-UHFFFAOYSA-N 0 0 196.275 1.566 10 10 ADCERN O=C(C(=O)c1ccc[nH]1)c1ccc[nH]1 37624888 169316015 /nfs/dbraw/zinc/31/60/15/169316015.db2.gz CNYOKYNQIFHEKX-UHFFFAOYSA-N 0 0 188.186 1.408 10 10 ADCERN O=C(C(=O)c1ccoc1)c1ccoc1 5705297 169316211 /nfs/dbraw/zinc/31/62/11/169316211.db2.gz CFRXCCHBAXVIPX-UHFFFAOYSA-N 0 0 190.154 1.938 10 10 ADCERN O=C(CF)c1ccc(O)c(O)c1 39054830 169319370 /nfs/dbraw/zinc/31/93/70/169319370.db2.gz HYBMJRSIVMTZFK-UHFFFAOYSA-N 0 0 170.139 1.250 10 10 ADCERN O=C/C=S1\CNc2ccccc21 45238133 169364522 /nfs/dbraw/zinc/36/45/22/169364522.db2.gz KFZJLYPBAXBPHY-UHFFFAOYSA-N 0 0 179.244 1.699 10 10 ADCERN O=C1CCC(=O)c2c(O)cccc21 100078576 169369976 /nfs/dbraw/zinc/36/99/76/169369976.db2.gz VYTBDSUNRJYVHL-UHFFFAOYSA-N 0 0 176.171 1.551 10 10 biogenic,in-vitro ADCERN O=C1CCCc2ccc(O)c(O)c21 75568202 169372394 /nfs/dbraw/zinc/37/23/94/169372394.db2.gz FOEWMGPKFZWCFK-UHFFFAOYSA-N 0 0 178.187 1.617 10 10 ADCERN O=C1CCCc2cc(O)c(O)cc21 32220896 169372424 /nfs/dbraw/zinc/37/24/24/169372424.db2.gz POBJBWINAQGAEP-UHFFFAOYSA-N 0 0 178.187 1.617 10 10 ADCERN O=C1CCCc2c1ccc(O)c2O 39212990 169373106 /nfs/dbraw/zinc/37/31/06/169373106.db2.gz KOTSTVOEHZEULD-UHFFFAOYSA-N 0 0 178.187 1.617 10 10 ADCERN O=C1CCCc2ccccc2C1=O 34104186 169373166 /nfs/dbraw/zinc/37/31/66/169373166.db2.gz VCORJVHHVZXWQX-UHFFFAOYSA-N 0 0 174.199 1.775 10 10 ADCERN O=C1CCOc2c1ccc(O)c2O 36420082 169374936 /nfs/dbraw/zinc/37/49/36/169374936.db2.gz ZLJGVZCNHVBEKJ-UHFFFAOYSA-N 0 0 180.159 1.063 10 10 ADCERN O=C1CCOc2cc(O)c(O)cc21 13459161 169374948 /nfs/dbraw/zinc/37/49/48/169374948.db2.gz HNDQGSFKMIIAHJ-UHFFFAOYSA-N 0 0 180.159 1.063 10 10 ADCERN O=C1CCc2ccc(O)c(O)c21 5605 169377887 /nfs/dbraw/zinc/37/78/87/169377887.db2.gz AWORQSYBOFCLEJ-UHFFFAOYSA-N 0 0 164.160 1.227 10 10 ADCERN O=C1CSC(=S)N1CC1CC1 1046008 169379319 /nfs/dbraw/zinc/37/93/19/169379319.db2.gz DYFVGUYFEKQDTA-UHFFFAOYSA-N 0 0 187.289 1.257 10 10 ADCERN O=C1Cc2cc(F)ccc2C1=O 34540233 169384216 /nfs/dbraw/zinc/38/42/16/169384216.db2.gz FLHLDRIACZGYIJ-UHFFFAOYSA-N 0 0 164.135 1.134 10 10 ADCERN O=C1NC(Cl)=C2CC=CC=C12 39292905 169385170 /nfs/dbraw/zinc/38/51/70/169385170.db2.gz XAJLXBKODJRVPD-UHFFFAOYSA-N 0 0 167.595 1.453 10 10 ADCERN O=c1[nH]c2ccccc2nc1CO 100282078 169390521 /nfs/dbraw/zinc/39/05/21/169390521.db2.gz JLBSOLRXFKQLBZ-YVMONPNESA-N 0 0 176.175 1.450 10 10 ADCERN O=CC1C(=O)OC[C@H]1c1ccccc1 169619023 169391583 /nfs/dbraw/zinc/39/15/83/169391583.db2.gz OESUMQMCVLDSHF-MBACFSSFSA-N 0 0 190.198 1.769 10 10 ADCERN O=CC1C(=O)OC[C@@H]1c1ccccc1 169619024 169391734 /nfs/dbraw/zinc/39/17/34/169391734.db2.gz OESUMQMCVLDSHF-ABRRARGCSA-N 0 0 190.198 1.769 10 10 ADCERN O=C1c2ccccc2-c2[nH]c(=O)ccc21 39112587 169393459 /nfs/dbraw/zinc/39/34/59/169393459.db2.gz WZMBZJVPPGWAPI-UHFFFAOYSA-N 0 0 197.193 1.586 10 10 ADCERN O=C1c2ccccc2-c2nnccc21 13743538 169393646 /nfs/dbraw/zinc/39/36/46/169393646.db2.gz MNGSKNUHZZSDIM-UHFFFAOYSA-N 0 0 182.182 1.688 10 10 ADCERN O=Cc1c(Cl)ncnc1C=S 35269627 169402757 /nfs/dbraw/zinc/40/27/57/169402757.db2.gz SSWMCVNSWBDGTK-UHFFFAOYSA-N 0 0 186.623 1.290 10 10 ADCERN Oc1cc(O)c2cccc(O)c2c1O 62720001 169456491 /nfs/dbraw/zinc/45/64/91/169456491.db2.gz JNLWKNHLUVQHPV-UHFFFAOYSA-N 0 0 192.170 1.662 10 10 in-vitro ADCERN Oc1cc2c(cc1O)CCC2 75538703 169457174 /nfs/dbraw/zinc/45/71/74/169457174.db2.gz MYGHRGDHIRSOKL-UHFFFAOYSA-N 0 0 150.177 1.587 10 10 ADCERN Oc1ccc2c(O)c[nH]c2c1O 39115812 169457796 /nfs/dbraw/zinc/45/77/96/169457796.db2.gz YTTRLPDXPIJGBK-UHFFFAOYSA-N 0 0 165.148 1.285 10 10 ADCERN Oc1ccc2c(O)cc(O)c(O)c2c1 62719997 169457817 /nfs/dbraw/zinc/45/78/17/169457817.db2.gz SXFSTMCQYLCLPB-UHFFFAOYSA-N 0 0 192.170 1.662 10 10 ADCERN Oc1ccc2c(c1O)CCC2 66351551 169458004 /nfs/dbraw/zinc/45/80/04/169458004.db2.gz ZDNXEDMACWQZMZ-UHFFFAOYSA-N 0 0 150.177 1.587 10 10 ADCERN Oc1ccc2ccc(O)c(O)c2c1 62718769 169458155 /nfs/dbraw/zinc/45/81/55/169458155.db2.gz CZVGDZHOGCQXOY-UHFFFAOYSA-N 0 0 176.171 1.957 10 10 ADCERN [N-]=[N+]=N[C@@H]1COC[C@@H]1N=[N+]=[N-] 140164074 169469139 /nfs/dbraw/zinc/46/91/39/169469139.db2.gz HUZCLHFEIAKPEH-ZXZARUISSA-N 0 0 154.133 1.374 10 10 ADCERN [N-]=[N+]=NCCCSc1nc[nH]n1 42416364 169469241 /nfs/dbraw/zinc/46/92/41/169469241.db2.gz QADNLMXSHPAQOM-UHFFFAOYSA-N 0 0 184.228 1.597 10 10 ADCERN [N-]=[N+]=N[C@@H]1COC[C@H]1N=[N+]=[N-] 137270080 169469271 /nfs/dbraw/zinc/46/92/71/169469271.db2.gz HUZCLHFEIAKPEH-QWWZWVQMSA-N 0 0 154.133 1.374 10 10 ADCERN N#[N+][N-]S(=O)(=O)c1ccccn1 15785174 169469316 /nfs/dbraw/zinc/46/93/16/169469316.db2.gz MGORLNBYCOFNQR-UHFFFAOYSA-N 0 0 184.180 1.081 10 10 ADCERN c1csc(SC[C@H]2CO2)n1 40676977 169486751 /nfs/dbraw/zinc/48/67/51/169486751.db2.gz ALSVMYIXQWIKDB-RXMQYKEDSA-N 0 0 173.262 1.634 10 10 ADCERN Nc1ccc(N2CC=CC2=O)cc1 1465722 170996655 /nfs/dbraw/zinc/99/66/55/170996655.db2.gz GLJPWWSGSALFME-UHFFFAOYSA-N 0 0 174.203 1.172 10 10 ADCERN Oc1ccc(Cl)c(O)c1O 3172380 171009347 /nfs/dbraw/zinc/00/93/47/171009347.db2.gz ITZDUMVGQACOFC-UHFFFAOYSA-N 0 0 160.556 1.457 10 10 ADCERN CC(=O)C(=O)c1cccs1 5196288 171016524 /nfs/dbraw/zinc/01/65/24/171016524.db2.gz FDYDDUUWFJQMQC-UHFFFAOYSA-N 0 0 154.190 1.520 10 10 endogenous,in-man ADCERN O=[N+]([O-])c1ccc2ccc[n+]([O-])c2c1 5845748 171018577 /nfs/dbraw/zinc/01/85/77/171018577.db2.gz MUOCQTVDQHFBEA-UHFFFAOYSA-N 0 0 190.158 1.381 10 10 in-vitro ADCERN Nc1ccc(Cc2c[nH]cn2)cc1 14979074 171029190 /nfs/dbraw/zinc/02/91/90/171029190.db2.gz LKKISAMEUBGGRO-UHFFFAOYSA-N 0 0 173.219 1.583 10 10 ADCERN Oc1ccc(Nn2cccc2)cc1O 28758596 171047827 /nfs/dbraw/zinc/04/78/27/171047827.db2.gz SSFGGUAHHMNCJX-UHFFFAOYSA-N 0 0 190.202 1.775 10 10 ADCERN CC(=O)C(=O)c1ccc2c(c1)OCO2 33952518 171052396 /nfs/dbraw/zinc/05/23/96/171052396.db2.gz FGXKZQWZZVCYBF-UHFFFAOYSA-N 0 0 192.170 1.187 10 10 ADCERN COc1ccc(O)c(O)c1OC 34164823 171052875 /nfs/dbraw/zinc/05/28/75/171052875.db2.gz UVNRAOUIOBZBCS-UHFFFAOYSA-N 0 0 170.164 1.115 10 10 ADCERN Oc1ccc(F)c(F)c1O 34115254 171053062 /nfs/dbraw/zinc/05/30/62/171053062.db2.gz HLXWLHRCFGKDNS-UHFFFAOYSA-N 0 0 146.092 1.376 10 10 ADCERN COc1ccccc1C(=O)C(C)=O 34288299 171053917 /nfs/dbraw/zinc/05/39/17/171053917.db2.gz JYWSIGWICALXFL-UHFFFAOYSA-N 0 0 178.187 1.467 10 10 ADCERN CC(=O)C(=O)c1ccccc1C 34410134 171054688 /nfs/dbraw/zinc/05/46/88/171054688.db2.gz NSDHSKBWBUOUAK-UHFFFAOYSA-N 0 0 162.188 1.767 10 10 ADCERN COC(=O)c1c(C)ccc(O)c1O 34414010 171055149 /nfs/dbraw/zinc/05/51/49/171055149.db2.gz BSPUCDOBUVXMQH-UHFFFAOYSA-N 0 0 182.175 1.193 10 10 ADCERN CC=CCCC(=O)C(C)=O 39069021 171073038 /nfs/dbraw/zinc/07/30/38/171073038.db2.gz LYCOFTODHCHHEM-ARJAWSKDSA-N 0 0 140.182 1.501 10 10 ADCERN Oc1c(F)ccc(F)c1O 39088282 171074485 /nfs/dbraw/zinc/07/44/85/171074485.db2.gz SLMRXBRAXNPSLC-UHFFFAOYSA-N 0 0 146.092 1.376 10 10 ADCERN Nc1ccc(N2C(=O)N=NC2=O)cc1 40025254 171079751 /nfs/dbraw/zinc/07/97/51/171079751.db2.gz UGNOLSZNNNLUHZ-UHFFFAOYSA-N 0 0 190.162 1.781 10 10 ADCERN Oc1ccc(F)cc1[C@@H]1CCC[NH2+]1 40442615 171080441 /nfs/dbraw/zinc/08/04/41/171080441.db2.gz PIHKPXDJNMQHGB-VIFPVBQESA-N 0 0 181.210 1.956 10 10 ADCERN Nc1n[nH]cc1Sc1nccs1 40999531 171081545 /nfs/dbraw/zinc/08/15/45/171081545.db2.gz LVRXCDDZDNSKDY-UHFFFAOYSA-N 0 0 198.276 1.600 10 10 ADCERN Nc1ccc(C[C@H]2CCCO2)cc1 78499064 171081686 /nfs/dbraw/zinc/08/16/86/171081686.db2.gz FJSRKYMNJQZGRE-LLVKDONJSA-N 0 0 177.247 1.990 10 10 ADCERN C[S@@](=O)CCc1ccc(N)cc1 40972224 171081734 /nfs/dbraw/zinc/08/17/34/171081734.db2.gz MFZMXTWNEWSKTE-LBPRGKRZSA-N 0 0 183.276 1.190 10 10 ADCERN C[S@@](=O)Cc1ccc(N)cc1 40971960 171081959 /nfs/dbraw/zinc/08/19/59/171081959.db2.gz ZHPRIDXERKSLCY-NSHDSACASA-N 0 0 169.249 1.147 10 10 ADCERN Oc1cccc(C[NH2+]C2CC2)c1O 41049362 171082466 /nfs/dbraw/zinc/08/24/66/171082466.db2.gz VFTVWIDFJVUELE-UHFFFAOYSA-N 0 0 179.219 1.350 10 10 ADCERN CN(C)c1[nH]c2ccc(O)c([O-])c2[nH+]1 45238257 171092552 /nfs/dbraw/zinc/09/25/52/171092552.db2.gz NSSNWADQIUZMCB-UHFFFAOYSA-N 0 0 193.206 1.040 10 10 ADCERN CC(=O)C(=O)c1cccc([N+](=O)[O-])c1 57488721 171099839 /nfs/dbraw/zinc/09/98/39/171099839.db2.gz AYPJXGCCAPBHLU-UHFFFAOYSA-N 0 0 193.158 1.367 10 10 ADCERN CC(=O)C(=O)c1ccccc1[N+](=O)[O-] 57488716 171100276 /nfs/dbraw/zinc/10/02/76/171100276.db2.gz OWOZCEYXYKGXSD-UHFFFAOYSA-N 0 0 193.158 1.367 10 10 ADCERN CC(=O)C(=O)c1ccccc1F 58518061 171100878 /nfs/dbraw/zinc/10/08/78/171100878.db2.gz HLCSPUGNWJVUOL-UHFFFAOYSA-N 0 0 166.151 1.597 10 10 ADCERN CC(=O)C(=O)c1ccc(F)c(C)c1 58519435 171100891 /nfs/dbraw/zinc/10/08/91/171100891.db2.gz PAJAMSAEIGQPTK-UHFFFAOYSA-N 0 0 180.178 1.906 10 10 ADCERN CC(=O)C(=O)c1cccc(C)c1 58517884 171101050 /nfs/dbraw/zinc/10/10/50/171101050.db2.gz VMRRFMGANPPARA-UHFFFAOYSA-N 0 0 162.188 1.767 10 10 ADCERN CC(=O)C(=O)c1ccc2c(c1)CCC2 58520688 171101649 /nfs/dbraw/zinc/10/16/49/171101649.db2.gz HLTLGGRJXGYIMI-UHFFFAOYSA-N 0 0 188.226 1.947 10 10 ADCERN CC(=O)C(=O)c1ccc(F)cc1F 58520257 171101779 /nfs/dbraw/zinc/10/17/79/171101779.db2.gz FALAOAWGJLLWLQ-UHFFFAOYSA-N 0 0 184.141 1.737 10 10 ADCERN CC(=O)C(=O)c1ccc(F)c(F)c1 58520259 171101864 /nfs/dbraw/zinc/10/18/64/171101864.db2.gz OYAZWXJCCDMOFR-UHFFFAOYSA-N 0 0 184.141 1.737 10 10 ADCERN CC(=O)C(=O)c1cc(F)ccc1F 71499472 171108116 /nfs/dbraw/zinc/10/81/16/171108116.db2.gz LBSNIRLFGNHVOQ-UHFFFAOYSA-N 0 0 184.141 1.737 10 10 ADCERN Cc1ccccc1S(=O)(=O)[N-][N+]#N 71624871 171108454 /nfs/dbraw/zinc/10/84/54/171108454.db2.gz YJMNLPRMBFMFDL-UHFFFAOYSA-N 0 0 197.219 1.994 10 10 ADCERN [O-]c1cccc(F)c1[C@@H]1CCC[NH2+]1 72201548 171109315 /nfs/dbraw/zinc/10/93/15/171109315.db2.gz CSOQXPIFZIKVOB-QMMMGPOBSA-N 0 0 181.210 1.956 10 10 ADCERN [O-]c1c(F)cccc1[C@H]1CCC[NH2+]1 72201537 171109324 /nfs/dbraw/zinc/10/93/24/171109324.db2.gz JRIHQCCDMDNFDL-SECBINFHSA-N 0 0 181.210 1.956 10 10 ADCERN [O-]c1cccc(F)c1[C@H]1CCC[NH2+]1 72201549 171109360 /nfs/dbraw/zinc/10/93/60/171109360.db2.gz CSOQXPIFZIKVOB-MRVPVSSYSA-N 0 0 181.210 1.956 10 10 ADCERN [O-]c1c(F)cccc1[C@@H]1CCC[NH2+]1 72201536 171109406 /nfs/dbraw/zinc/10/94/06/171109406.db2.gz JRIHQCCDMDNFDL-VIFPVBQESA-N 0 0 181.210 1.956 10 10 ADCERN Nc1n[nH]cc1-c1ccc(O)c(O)c1 72417134 171110824 /nfs/dbraw/zinc/11/08/24/171110824.db2.gz ZWDMRNLTIKELND-UHFFFAOYSA-N 0 0 191.190 1.070 10 10 ADCERN Oc1ccc(C2=NNCCC2)cc1 75566610 171113790 /nfs/dbraw/zinc/11/37/90/171113790.db2.gz IXDBREVMNTXONC-UHFFFAOYSA-N 0 0 176.219 1.480 10 10 ADCERN CC(=O)C([N+]#N)=C([O-])c1ccccc1 96288847 171141422 /nfs/dbraw/zinc/14/14/22/171141422.db2.gz HKPBEQQXSPOHIW-UHFFFAOYSA-N 0 0 189.194 1.138 10 10 ADCERN C[C@@H]1CCC(=CO)C(=O)O1 100208733 171144082 /nfs/dbraw/zinc/14/40/82/171144082.db2.gz YCROPIXIXHPRKG-WEWOIACBSA-N 0 0 142.154 1.154 10 10 ADCERN C[C@H]1CCC(=CO)C(=O)O1 100208735 171144371 /nfs/dbraw/zinc/14/43/71/171144371.db2.gz YCROPIXIXHPRKG-YIWIKUPCSA-N 0 0 142.154 1.154 10 10 ADCERN C[S@@](=O)CCOc1ccc(N)cc1 40972094 171145017 /nfs/dbraw/zinc/14/50/17/171145017.db2.gz PKCRTPHPMKBLFR-ZDUSSCGKSA-N 0 0 199.275 1.026 10 10 ADCERN Nc1ccc(Cc2nc(O)c[nH]2)cc1 105866458 171149131 /nfs/dbraw/zinc/14/91/31/171149131.db2.gz VBESDQOWSUAQLJ-UHFFFAOYSA-N 0 0 189.218 1.288 10 10 ADCERN Nc1ccc(Cc2nccnn2)cc1 82529943 171172037 /nfs/dbraw/zinc/17/20/37/171172037.db2.gz JSSYNVLCTXXSOH-UHFFFAOYSA-N 0 0 186.218 1.045 10 10 ADCERN CCc1nncn1-c1ccc(N)cc1 82655699 171174780 /nfs/dbraw/zinc/17/47/80/171174780.db2.gz FADNNBODCGWPCI-UHFFFAOYSA-N 0 0 188.234 1.412 10 10 ADCERN [NH3+]C1(c2cccc(F)c2[O-])CCC1 82873607 171176450 /nfs/dbraw/zinc/17/64/50/171176450.db2.gz OXOIDVSQESEPGC-UHFFFAOYSA-N 0 0 181.210 1.869 10 10 ADCERN [NH3+]C1(c2ccc(F)cc2[O-])CCC1 82873604 171176693 /nfs/dbraw/zinc/17/66/93/171176693.db2.gz CTOAMMFNLFLRDX-UHFFFAOYSA-N 0 0 181.210 1.869 10 10 ADCERN [O-]c1c(F)cccc1[C@H]1COCC[NH2+]1 82909973 171177005 /nfs/dbraw/zinc/17/70/05/171177005.db2.gz FMKUGJJZRPPYHO-SECBINFHSA-N 0 0 197.209 1.192 10 10 ADCERN [O-]c1c(F)cccc1[C@@H]1COCC[NH2+]1 82909972 171177402 /nfs/dbraw/zinc/17/74/02/171177402.db2.gz FMKUGJJZRPPYHO-VIFPVBQESA-N 0 0 197.209 1.192 10 10 ADCERN Nc1ccc(Cc2cnco2)cc1 83254685 171180605 /nfs/dbraw/zinc/18/06/05/171180605.db2.gz UTIXBZWNEWAKDD-UHFFFAOYSA-N 0 0 174.203 1.848 10 10 ADCERN [O-]c1c(F)cccc1C[NH2+]C1CC1 83340551 171181023 /nfs/dbraw/zinc/18/10/23/171181023.db2.gz FKFFKHGWNQCVIU-UHFFFAOYSA-N 0 0 181.210 1.783 10 10 ADCERN NC(=S)/C=C/c1ccc(O)c(O)c1 83342269 171181461 /nfs/dbraw/zinc/18/14/61/171181461.db2.gz DWYAVLYZHRVGOQ-DUXPYHPUSA-N 0 0 195.243 1.397 10 10 ADCERN CC(=O)C(=O)c1ccc2ncoc2c1 77274306 171196158 /nfs/dbraw/zinc/19/61/58/171196158.db2.gz VNBGYCRWZSTOCI-UHFFFAOYSA-N 0 0 189.170 1.600 10 10 ADCERN CC(=O)C(=O)c1ccc2[nH]cnc2c1 77273975 171196311 /nfs/dbraw/zinc/19/63/11/171196311.db2.gz HTLAZTQSMCRGBO-UHFFFAOYSA-N 0 0 188.186 1.335 10 10 ADCERN CC(=O)C(=O)c1ccc2c(c1)CCO2 77274896 171196456 /nfs/dbraw/zinc/19/64/56/171196456.db2.gz JMNXYGSBSHDVAH-UHFFFAOYSA-N 0 0 190.198 1.393 10 10 ADCERN CC(=O)C(=O)c1cc(C)[nH]c1C 77261600 171196482 /nfs/dbraw/zinc/19/64/82/171196482.db2.gz AVQMAZBLQHHVQO-UHFFFAOYSA-N 0 0 165.192 1.403 10 10 ADCERN CC(=O)C(=O)c1cc(C)n(C)c1C 77267477 171196526 /nfs/dbraw/zinc/19/65/26/171196526.db2.gz IELJAFGIXWOJOT-UHFFFAOYSA-N 0 0 179.219 1.414 10 10 ADCERN CC(=O)C(=O)c1c[nH]c2ccccc12 60257912 171196750 /nfs/dbraw/zinc/19/67/50/171196750.db2.gz AVQOGABHLMUNCV-UHFFFAOYSA-N 0 0 187.198 1.940 10 10 ADCERN O=[N+]([O-])/C=C/c1cc(O)c(O)cc1O 2519302 171196927 /nfs/dbraw/zinc/19/69/27/171196927.db2.gz YQKLIZBJHGJBBY-OWOJBTEDSA-N 0 0 197.146 1.051 10 10 ADCERN CC(=O)C(=O)C(C)(C)C 39409756 171078757 /nfs/dbraw/zinc/07/87/57/171078757.db2.gz NHVIQKCLFILTEE-UHFFFAOYSA-N 0 0 128.171 1.191 10 10 ADCERN O=[N+]([O-])/C=C/c1ccc(O)c(O)c1 2519273 171215327 /nfs/dbraw/zinc/21/53/27/171215327.db2.gz LLJASJHXECDHOM-ONEGZZNKSA-N 0 0 181.147 1.345 10 10 in-vivo ADCERN C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 14815022 171216105 /nfs/dbraw/zinc/21/61/05/171216105.db2.gz AGUVVAYMPQDJDX-VKHMYHEASA-N 0 0 196.158 1.035 10 10 in-vivo ADCERN OC/C=C\c1ccc(O)c(O)c1 15113408 171216122 /nfs/dbraw/zinc/21/61/22/171216122.db2.gz ZCKDCRKBURQZPT-UPHRSURJSA-N 0 0 166.176 1.103 10 10 ADCERN Cc1ccnc(Cc2ccc(N)cc2)n1 40542896 171217587 /nfs/dbraw/zinc/21/75/87/171217587.db2.gz VMLZTDHYXCFTBR-UHFFFAOYSA-N 0 0 199.257 1.958 10 10 ADCERN Nc1ccc(Cc2ncccn2)cc1 40542891 171217871 /nfs/dbraw/zinc/21/78/71/171217871.db2.gz LTMKQNARYXUQPY-UHFFFAOYSA-N 0 0 185.230 1.650 10 10 ADCERN CC(=O)C(=O)c1ccc(C)o1 2003741 171221025 /nfs/dbraw/zinc/22/10/25/171221025.db2.gz CSILYJHAPLAXTQ-UHFFFAOYSA-N 0 0 152.149 1.360 10 10 endogenous,in-man ADCERN CC(=O)C(=O)c1ccco1 1997105 171221034 /nfs/dbraw/zinc/22/10/34/171221034.db2.gz JXZJRYDTSDCGLO-UHFFFAOYSA-N 0 0 138.122 1.051 10 10 endogenous,in-man ADCERN O=C1CCC2(CCCC2)CC1=O 149731353 344070057 /nfs/dbraw/zinc/07/00/57/344070057.db2.gz PLFNWKLKWKTSPH-UHFFFAOYSA-N 0 0 166.220 1.869 10 10 ADCERN C[C@H](N=[N+]=[N-])c1cc[nH]n1 164085987 344236385 /nfs/dbraw/zinc/23/63/85/344236385.db2.gz XCQNYUPGHSBIPJ-BYPYZUCNSA-N 0 0 137.146 1.781 10 10 ADCERN CCSc1ncc(N)s1 226767792 344513291 /nfs/dbraw/zinc/51/32/91/344513291.db2.gz ZDJSRPGEVKEVRP-UHFFFAOYSA-N 0 0 160.267 1.837 10 10 ADCERN [NH3+][C@@H](CF)c1cccc(F)c1[O-] 238574998 344813812 /nfs/dbraw/zinc/81/38/12/344813812.db2.gz TZTHGAGZFZGCRT-ZETCQYMHSA-N 0 0 173.162 1.501 10 10 ADCERN OCC[C@H]1CNc2ccccc2N1 238678015 344818629 /nfs/dbraw/zinc/81/86/29/344818629.db2.gz UPOQJIHDEQPIIL-QMMMGPOBSA-N 0 0 178.235 1.275 10 10 ADCERN C[C@H]1C[C@@H]1NC(=O)C1=CC(=O)CS1 306277007 345164111 /nfs/dbraw/zinc/16/41/11/345164111.db2.gz HONXCFHHVXCEFX-FSPLSTOPSA-N 0 0 197.259 1.592 10 10 ADCERN C[C@@H]1C[C@@H]1NC(=O)C1=CC(=O)CS1 306277408 345164795 /nfs/dbraw/zinc/16/47/95/345164795.db2.gz HONXCFHHVXCEFX-VDTYLAMSSA-N 0 0 197.259 1.592 10 10 ADCERN ON[C@@H]1CCc2cccc(O)c21 306604357 345479534 /nfs/dbraw/zinc/47/95/34/345479534.db2.gz NUQNSQKDMRHXDJ-SSDOTTSWSA-N 0 0 165.192 1.358 10 10 ADCERN CC[S@](=O)Nc1ccc(N)cc1 306739735 345585607 /nfs/dbraw/zinc/58/56/07/345585607.db2.gz BCSMOJLRJGFQLN-LBPRGKRZSA-N 0 0 184.264 1.364 10 10 ADCERN O=C1CCCC2(CCCC2)C1=O 306912651 345695938 /nfs/dbraw/zinc/69/59/38/345695938.db2.gz NDMBRQDNMRHPOU-UHFFFAOYSA-N 0 0 166.220 1.869 10 10 ADCERN COc1ccc(N2CCC2)c(N)c1 307304982 345958864 /nfs/dbraw/zinc/95/88/64/345958864.db2.gz WZZFWJQNKDMQJF-UHFFFAOYSA-N 0 0 178.235 1.488 10 10 ADCERN Cc1ccc([C@@H]2CC[NH2+]2)c([O-])c1F 307542249 346101842 /nfs/dbraw/zinc/10/18/42/346101842.db2.gz PTMCSPOBGGYTKX-QMMMGPOBSA-N 0 0 181.210 1.874 10 10 ADCERN C[C@H](Nc1c(N)cccc1F)[C@@H](C)O 307603664 346141269 /nfs/dbraw/zinc/14/12/69/346141269.db2.gz UGOZKTZRTQJKKX-NKWVEPMBSA-N 0 0 198.241 1.589 10 10 ADCERN CCOc1cccc([C@H](C)NO)c1O 308369584 346294147 /nfs/dbraw/zinc/29/41/47/346294147.db2.gz VWIPZDGPWLFBPJ-ZETCQYMHSA-N 0 0 197.234 1.831 10 10 ADCERN CCCC(=O)C(=O)c1ccc(O)cc1 584613521 346728565 /nfs/dbraw/zinc/72/85/65/346728565.db2.gz OUBZZGVAAZCDQQ-UHFFFAOYSA-N 0 0 192.214 1.944 10 10 ADCERN Nc1ccc(O[C@H]2CC[C@@H]2O)cc1 575593287 352841981 /nfs/dbraw/zinc/84/19/81/352841981.db2.gz AAGXJWZZEQUFPS-UWVGGRQHSA-N 0 0 179.219 1.171 10 10 ADCERN O=Cc1cc(O)c(O)c2c1CCC2 70455193 290739717 /nfs/dbraw/zinc/73/97/17/290739717.db2.gz BVKKHPBKRVEHGR-UHFFFAOYSA-N 0 0 178.187 1.399 10 10 biogenic,in-vitro ADCERN CC(=O)C(=O)Cc1ccccc1 33951303 325598943 /nfs/dbraw/zinc/59/89/43/325598943.db2.gz WZLKRAJHCPNZAA-UHFFFAOYSA-N 0 0 162.188 1.387 10 10 ADCERN Cc1cc(O)cc(O)c1O 901718 342942178 /nfs/dbraw/zinc/94/21/78/342942178.db2.gz GIGNQZIJYUEWTI-UHFFFAOYSA-N 0 0 140.138 1.112 10 10 in-vitro ADCERN CC(C)Nc1ccc(O)c(O)c1 9915904 343022164 /nfs/dbraw/zinc/02/21/64/343022164.db2.gz MYFBHUUJDOCWOR-UHFFFAOYSA-N 0 0 167.208 1.918 10 10 ADCERN CC[C@@H]1C(=O)C(=O)C[C@H]1C 12359515 343029126 /nfs/dbraw/zinc/02/91/26/343029126.db2.gz PJGUAPZBKDQAHE-RITPCOANSA-N 0 0 140.182 1.191 10 10 ADCERN CC[C@H]1C(=O)C(=O)C[C@H]1C 12359514 343029292 /nfs/dbraw/zinc/02/92/92/343029292.db2.gz PJGUAPZBKDQAHE-PHDIDXHHSA-N 0 0 140.182 1.191 10 10 ADCERN COC(=O)CCc1cccc(O)c1O 13513370 343035786 /nfs/dbraw/zinc/03/57/86/343035786.db2.gz KNMXKRHFQAZHRI-UHFFFAOYSA-N 0 0 196.202 1.203 10 10 ADCERN CN(C)c1ccc(/C=C\CO)cc1 13551401 343036239 /nfs/dbraw/zinc/03/62/39/343036239.db2.gz PGYXGFIMMYWQSC-ARJAWSKDSA-N 0 0 177.247 1.758 10 10 ADCERN Cc1cc([N+](=O)[O-])cc(O)c1O 13586825 343036986 /nfs/dbraw/zinc/03/69/86/343036986.db2.gz VZDSEMYVKHLPLX-UHFFFAOYSA-N 0 0 169.136 1.314 10 10 ADCERN COc1cc(C)c(O)c(O)c1OC 14590474 343039035 /nfs/dbraw/zinc/03/90/35/343039035.db2.gz DNTPARUYPAHKHN-UHFFFAOYSA-N 0 0 184.191 1.423 10 10 ADCERN CC1=CC(C)C(=O)NC1=O 14628548 343039513 /nfs/dbraw/zinc/03/95/13/343039513.db2.gz UCKKUYIORVEQDG-UHFFFAOYSA-N 0 0 139.154 1.110 10 10 ADCERN C=Cc1cc(O)c(O)c(O)c1 14829555 343040087 /nfs/dbraw/zinc/04/00/87/343040087.db2.gz ZZMFDMIBZYLXQE-UHFFFAOYSA-N 0 0 152.149 1.446 10 10 ADCERN CCC(=O)c1ccc(O)c(O)c1O 14818087 343040134 /nfs/dbraw/zinc/04/01/34/343040134.db2.gz NRCNBXIMKFFCSN-UHFFFAOYSA-N 0 0 182.175 1.396 10 10 ADCERN CCCNC(=O)c1ccc(O)c(O)c1 26148600 343087465 /nfs/dbraw/zinc/08/74/65/343087465.db2.gz VRUHXBUSPFHDDB-UHFFFAOYSA-N 0 0 195.218 1.238 10 10 ADCERN Cc1cc(Cl)c([O-])c(C[NH3+])c1 29221635 343092473 /nfs/dbraw/zinc/09/24/73/343092473.db2.gz ZLKRFBXFJPARGR-UHFFFAOYSA-N 0 0 171.627 1.813 10 10 ADCERN CC/N=N\CC 31483795 343093431 /nfs/dbraw/zinc/09/34/31/343093431.db2.gz INTMMHZKGCDQGT-WAYWQWQTSA-N 0 0 86.138 1.478 10 10 ADCERN CN1CCN(C)C1c1ccccc1O 32918898 343103758 /nfs/dbraw/zinc/10/37/58/343103758.db2.gz SQGFYGAOJGUJHX-UHFFFAOYSA-N 0 0 192.262 1.268 10 10 ADCERN C[C@H](O)CNc1ccc(N)cc1 33606962 343105498 /nfs/dbraw/zinc/10/54/98/343105498.db2.gz XYAQUYKPDDPZHG-ZETCQYMHSA-N 0 0 166.224 1.062 10 10 ADCERN C[C@@H]1C(=O)C(=O)c2ccccc21 34528707 343121083 /nfs/dbraw/zinc/12/10/83/343121083.db2.gz LBFDBMPNXSTBNJ-LURJTMIESA-N 0 0 160.172 1.556 10 10 ADCERN COc1ccc2c(c1)CC(=O)C2=O 34528705 343121094 /nfs/dbraw/zinc/12/10/94/343121094.db2.gz GRULRTHOGJJTDB-UHFFFAOYSA-N 0 0 176.171 1.003 10 10 ADCERN C[C@H]1C(=O)C(=O)c2ccccc21 34528706 343121133 /nfs/dbraw/zinc/12/11/33/343121133.db2.gz LBFDBMPNXSTBNJ-ZCFIWIBFSA-N 0 0 160.172 1.556 10 10 ADCERN CCC(=O)C(=O)[C@H](C)CC 34722045 343124401 /nfs/dbraw/zinc/12/44/01/343124401.db2.gz PWADQPNKAFYILZ-ZCFIWIBFSA-N 0 0 142.198 1.581 10 10 ADCERN C[C@H](CO)Nc1ccc(N)cc1 35600398 343133463 /nfs/dbraw/zinc/13/34/63/343133463.db2.gz GUPCYSRHCPSXJP-SSDOTTSWSA-N 0 0 166.224 1.062 10 10 ADCERN CC[C@@H](CO)Nc1ccccc1N 35599996 343133600 /nfs/dbraw/zinc/13/36/00/343133600.db2.gz HJLKJNGCEXBJTQ-QMMMGPOBSA-N 0 0 180.251 1.452 10 10 ADCERN CC[C@H](CO)Nc1ccccc1N 35599997 343133694 /nfs/dbraw/zinc/13/36/94/343133694.db2.gz HJLKJNGCEXBJTQ-MRVPVSSYSA-N 0 0 180.251 1.452 10 10 ADCERN Cc1ccc(C)n1-c1cnn(C)c1 35738245 343138068 /nfs/dbraw/zinc/13/80/68/343138068.db2.gz WNGJLXYFPRUPEG-UHFFFAOYSA-N 0 0 175.235 1.828 10 10 ADCERN CCOC(=O)CC(C)=S 36404080 343144855 /nfs/dbraw/zinc/14/48/55/343144855.db2.gz SWAGLDNLSXGNLF-UHFFFAOYSA-N 0 0 146.211 1.329 10 10 ADCERN CN(CC(F)F)c1ccc(N)cc1 37756113 343177901 /nfs/dbraw/zinc/17/79/01/343177901.db2.gz ISPJIHZSTHNTST-UHFFFAOYSA-N 0 0 186.205 1.970 10 10 ADCERN C[C@H](O)COc1ccc(N)cc1 38055879 343183900 /nfs/dbraw/zinc/18/39/00/343183900.db2.gz HVNOWXUNCGUHEP-ZETCQYMHSA-N 0 0 167.208 1.028 10 10 ADCERN C[C@H](c1ccccc1O)N(C)C=O 38089759 343184446 /nfs/dbraw/zinc/18/44/46/343184446.db2.gz ZSGUBPUXMMCGSM-MRVPVSSYSA-N 0 0 179.219 1.541 10 10 ADCERN CN/N=N\c1ccncc1 39050520 343193680 /nfs/dbraw/zinc/19/36/80/343193680.db2.gz IQKPTFMDBDHXCK-UHFFFAOYSA-N 0 0 136.158 1.300 10 10 ADCERN CN(O)Cc1ccccc1O 39074192 343196176 /nfs/dbraw/zinc/19/61/76/343196176.db2.gz HYURKFLXLURNNP-UHFFFAOYSA-N 0 0 153.181 1.213 10 10 ADCERN O=C1c2ccccc2C(=O)c2[nH]ccc21 39240492 343207500 /nfs/dbraw/zinc/20/75/00/343207500.db2.gz HVLSGKFECFPHFW-UHFFFAOYSA-N 0 0 197.193 1.790 10 10 ADCERN O=C1CCCCCCCC1=O 39647363 343213557 /nfs/dbraw/zinc/21/35/57/343213557.db2.gz PBXBFQQMHCIRKP-UHFFFAOYSA-N 0 0 154.209 1.869 10 10 ADCERN Nc1ccc(Cc2ncno2)cc1 40454058 343218847 /nfs/dbraw/zinc/21/88/47/343218847.db2.gz LVTHXHHSXDGOFW-UHFFFAOYSA-N 0 0 175.191 1.243 10 10 ADCERN CN(C)c1ccc(CNO)cc1 40973662 343225138 /nfs/dbraw/zinc/22/51/38/343225138.db2.gz OKLDGEPWBUECDG-UHFFFAOYSA-N 0 0 166.224 1.231 10 10 ADCERN Cc1nc(C)n(-c2ccc(N)cc2)n1 41062623 343230156 /nfs/dbraw/zinc/23/01/56/343230156.db2.gz GJUIITJXPDKBNA-UHFFFAOYSA-N 0 0 188.234 1.466 10 10 ADCERN Cc1cc(=S)cc[nH]1 45814779 343272433 /nfs/dbraw/zinc/27/24/33/343272433.db2.gz ASFGUZKLXBECSU-UHFFFAOYSA-N 0 0 125.196 1.735 10 10 ADCERN CC1=NN[C@H](c2ccccc2O)C1 48544906 343274576 /nfs/dbraw/zinc/27/45/76/343274576.db2.gz XAVAGKOVTZLSSJ-VIFPVBQESA-N 0 0 176.219 1.803 10 10 ADCERN CC1=NN[C@@H](c2ccccc2O)C1 48544908 343274717 /nfs/dbraw/zinc/27/47/17/343274717.db2.gz XAVAGKOVTZLSSJ-SECBINFHSA-N 0 0 176.219 1.803 10 10 ADCERN C[C@H](O)CN(C)c1ccc(N)cc1 51819565 343293927 /nfs/dbraw/zinc/29/39/27/343293927.db2.gz OPBIJZZLCWOWFJ-QMMMGPOBSA-N 0 0 180.251 1.086 10 10 ADCERN c1csc(Sc2nc[nH]n2)n1 60217211 343352021 /nfs/dbraw/zinc/35/20/21/343352021.db2.gz XNPGCGVFMICSIM-UHFFFAOYSA-N 0 0 184.249 1.412 10 10 ADCERN Cc1cccc(O)c1C[NH3+] 60287260 343352683 /nfs/dbraw/zinc/35/26/83/343352683.db2.gz LYLCGCZMEWUTSY-UHFFFAOYSA-N 0 0 137.182 1.159 10 10 ADCERN C/C=C/C(=O)Nc1ccc(N)cc1 63063517 343399121 /nfs/dbraw/zinc/39/91/21/343399121.db2.gz CYOPGRYXWQHJKJ-NSCUHMNNSA-N 0 0 176.219 1.783 10 10 ADCERN Cc1cc(N)c(C)c(N)c1C=S 66325854 343409940 /nfs/dbraw/zinc/40/99/40/343409940.db2.gz DZMQXDYXRPFHOK-UHFFFAOYSA-N 0 0 180.276 1.816 10 10 ADCERN CN(c1ccc(N)cc1)[C@H]1CCOC1 69623335 343426926 /nfs/dbraw/zinc/42/69/26/343426926.db2.gz VFBJQZDHAHKRBS-NSHDSACASA-N 0 0 192.262 1.494 10 10 ADCERN CN(c1ccc(N)cc1)[C@@H]1CCOC1 69623332 343427050 /nfs/dbraw/zinc/42/70/50/343427050.db2.gz VFBJQZDHAHKRBS-LLVKDONJSA-N 0 0 192.262 1.494 10 10 ADCERN Nc1ccc(Nc2nncs2)cc1 69965558 343461068 /nfs/dbraw/zinc/46/10/68/343461068.db2.gz XFESSTOQRHWVEZ-UHFFFAOYSA-N 0 0 192.247 1.864 10 10 ADCERN CCc1cnc(-c2c[nH]nc2N)s1 70601589 343501139 /nfs/dbraw/zinc/50/11/39/343501139.db2.gz NLKIMYBGMLGHRW-UHFFFAOYSA-N 0 0 194.263 1.678 10 10 ADCERN Cc1cnc(-c2c[nH]nc2N)s1 70601602 343501196 /nfs/dbraw/zinc/50/11/96/343501196.db2.gz IWOPBICRYGKQTQ-UHFFFAOYSA-N 0 0 180.236 1.424 10 10 ADCERN Nc1n[nH]cc1-c1nccs1 70601591 343501256 /nfs/dbraw/zinc/50/12/56/343501256.db2.gz CDWFHAHRSVANBA-UHFFFAOYSA-N 0 0 166.209 1.115 10 10 ADCERN CCc1csc(-c2c[nH]nc2N)n1 70601588 343501316 /nfs/dbraw/zinc/50/13/16/343501316.db2.gz IERYLZLFPGJUEU-UHFFFAOYSA-N 0 0 194.263 1.678 10 10 ADCERN Cc1nc(-c2c[nH]nc2N)sc1C 70601590 343501378 /nfs/dbraw/zinc/50/13/78/343501378.db2.gz WYLBWRDIZLAYIO-UHFFFAOYSA-N 0 0 194.263 1.732 10 10 ADCERN CC[C@](C)(CO)Nc1ccc(N)cc1 70895674 343539927 /nfs/dbraw/zinc/53/99/27/343539927.db2.gz CPYWBJGNELFTLH-LLVKDONJSA-N 0 0 194.278 1.842 10 10 ADCERN CC[C@@](C)(CO)Nc1ccc(N)cc1 70895669 343540115 /nfs/dbraw/zinc/54/01/15/343540115.db2.gz CPYWBJGNELFTLH-NSHDSACASA-N 0 0 194.278 1.842 10 10 ADCERN Nc1ccc(NC[C@@H](O)C2CC2)cc1 70917273 343541809 /nfs/dbraw/zinc/54/18/09/343541809.db2.gz DKYYANGGLNUELG-LLVKDONJSA-N 0 0 192.262 1.452 10 10 ADCERN Nc1ccc(NC[C@H](O)C2CC2)cc1 70917271 343541831 /nfs/dbraw/zinc/54/18/31/343541831.db2.gz DKYYANGGLNUELG-NSHDSACASA-N 0 0 192.262 1.452 10 10 ADCERN Nc1ccc(N[C@H]2CCCOC2)cc1 71012129 343548346 /nfs/dbraw/zinc/54/83/46/343548346.db2.gz SVRYRIMTQLVKBJ-NSHDSACASA-N 0 0 192.262 1.860 10 10 ADCERN Nc1ccc(N[C@@H]2CCCOC2)cc1 71012127 343548352 /nfs/dbraw/zinc/54/83/52/343548352.db2.gz SVRYRIMTQLVKBJ-LLVKDONJSA-N 0 0 192.262 1.860 10 10 ADCERN Nc1ccccc1N[C@H]1CCCOC1 71012056 343548479 /nfs/dbraw/zinc/54/84/79/343548479.db2.gz JAAPPHGOBPFHLJ-VIFPVBQESA-N 0 0 192.262 1.860 10 10 ADCERN CCc1cccc(O)c1C[NH3+] 79057842 343586141 /nfs/dbraw/zinc/58/61/41/343586141.db2.gz NTFGDGQCDKKZFZ-UHFFFAOYSA-N 0 0 151.209 1.413 10 10 ADCERN Cc1cn(-c2ccc(N)cc2)nn1 72155119 343559141 /nfs/dbraw/zinc/55/91/41/343559141.db2.gz YJMMGBJMMGRUGP-UHFFFAOYSA-N 0 0 174.207 1.158 10 10 ADCERN Cc1cc(=O)oc2ccc(O)c(O)c12 75580474 343577877 /nfs/dbraw/zinc/57/78/77/343577877.db2.gz ASOMKMLGQYKTOA-UHFFFAOYSA-N 0 0 192.170 1.513 10 10 ADCERN CC(C)CC(=O)C(=O)C(C)C 84427040 343636690 /nfs/dbraw/zinc/63/66/90/343636690.db2.gz KYZVJFJOZPKDEF-UHFFFAOYSA-N 0 0 156.225 1.827 10 10 ADCERN O=C1Cc2cc(Cl)ccc2C1=O 90493772 343675722 /nfs/dbraw/zinc/67/57/22/343675722.db2.gz SWHCHEDYHQTQNZ-UHFFFAOYSA-N 0 0 180.590 1.648 10 10 ADCERN Cc1ccc2c(c1)C(=O)C(=O)C2 91368529 343678050 /nfs/dbraw/zinc/67/80/50/343678050.db2.gz DROUWPVWTIIVGS-UHFFFAOYSA-N 0 0 160.172 1.303 10 10 ADCERN CCC(=O)c1ccc(OC)c(O)c1O 95930541 343690503 /nfs/dbraw/zinc/69/05/03/343690503.db2.gz ZDILSQGUCZKLAT-UHFFFAOYSA-N 0 0 196.202 1.699 10 10 ADCERN CN(C)c1ccc(CNN)c(Cl)c1 96663678 343700351 /nfs/dbraw/zinc/70/03/51/343700351.db2.gz DLYIWBBHEBVLRV-UHFFFAOYSA-N 0 0 199.685 1.369 10 10 ADCERN CC/N=N/CC 100073123 343710441 /nfs/dbraw/zinc/71/04/41/343710441.db2.gz INTMMHZKGCDQGT-AATRIKPKSA-N 0 0 86.138 1.478 10 10 ADCERN CC1(C)CN(c2ccc(N)cc2)C1=O 115506809 343767010 /nfs/dbraw/zinc/76/70/10/343767010.db2.gz JAVORSDDGKMCPH-UHFFFAOYSA-N 0 0 190.246 1.642 10 10 ADCERN CC(C)(CO)CNc1ccc(N)cc1 126807957 343797939 /nfs/dbraw/zinc/79/79/39/343797939.db2.gz AUCCTKREDYPQKS-UHFFFAOYSA-N 0 0 194.278 1.699 10 10 ADCERN Nc1ccc(N2CCCC2)cc1CO 127600751 343815153 /nfs/dbraw/zinc/81/51/53/343815153.db2.gz LUQFHTONCYNFEI-UHFFFAOYSA-N 0 0 192.262 1.361 10 10 ADCERN C[C@@H]1CC(=O)C(=O)[C@@H](C)C1 129192699 343845598 /nfs/dbraw/zinc/84/55/98/343845598.db2.gz VTXSOIUJMOWVQJ-WDSKDSINSA-N 0 0 140.182 1.191 10 10 ADCERN C[C@H]1C[C@@H](C)CC(=O)C1=O 129192499 343845628 /nfs/dbraw/zinc/84/56/28/343845628.db2.gz VTXSOIUJMOWVQJ-RITPCOANSA-N 0 0 140.182 1.191 10 10 ADCERN CC(C)(C)[C@H]1CCC(=O)C(=O)C1 129192257 343845681 /nfs/dbraw/zinc/84/56/81/343845681.db2.gz CFDWAORHYPUEFT-ZETCQYMHSA-N 0 0 168.236 1.971 10 10 ADCERN CC(C)(C)[C@@H]1CCC(=O)C(=O)C1 129192019 343845765 /nfs/dbraw/zinc/84/57/65/343845765.db2.gz CFDWAORHYPUEFT-SSDOTTSWSA-N 0 0 168.236 1.971 10 10 ADCERN C[C@@H]1CC(=O)C(=O)[C@H](C)C1 129193158 343845817 /nfs/dbraw/zinc/84/58/17/343845817.db2.gz VTXSOIUJMOWVQJ-NTSWFWBYSA-N 0 0 140.182 1.191 10 10 ADCERN C[C@H]1CC(=O)C(=O)[C@H](C)C1 129192943 343845862 /nfs/dbraw/zinc/84/58/62/343845862.db2.gz VTXSOIUJMOWVQJ-PHDIDXHHSA-N 0 0 140.182 1.191 10 10 ADCERN CC1(C)CCCC(=O)C1=O 129193402 343845960 /nfs/dbraw/zinc/84/59/60/343845960.db2.gz KOXRDFRLVKJDKZ-UHFFFAOYSA-N 0 0 140.182 1.335 10 10 ADCERN CC(C)[C@@H]1CCC(=O)C(=O)C1 129193614 343846030 /nfs/dbraw/zinc/84/60/30/343846030.db2.gz RUSILPVRZDMUDT-SSDOTTSWSA-N 0 0 154.209 1.581 10 10 ADCERN CC(C)[C@H]1CCC(=O)C(=O)C1 129193834 343846043 /nfs/dbraw/zinc/84/60/43/343846043.db2.gz RUSILPVRZDMUDT-ZETCQYMHSA-N 0 0 154.209 1.581 10 10 ADCERN [N-]=[N+]=NCC(=O)c1ccc(O)cc1O 130737420 343873991 /nfs/dbraw/zinc/87/39/91/343873991.db2.gz POMCCPFMCGVAPE-UHFFFAOYSA-N 0 0 193.162 1.591 10 10 ADCERN [N-]=[N+]=NCC(=O)c1ccc[nH]1 130736740 343874026 /nfs/dbraw/zinc/87/40/26/343874026.db2.gz GYPAIZLIMFYPFD-UHFFFAOYSA-N 0 0 150.141 1.508 10 10 ADCERN COc1ccc([C@@H](C)NO)c(O)c1 131984371 343891682 /nfs/dbraw/zinc/89/16/82/343891682.db2.gz ZMGUJFJPWIIKTP-ZCFIWIBFSA-N 0 0 183.207 1.441 10 10 ADCERN C[C@H](NO)c1cc(O)ccc1O 131986897 343891737 /nfs/dbraw/zinc/89/17/37/343891737.db2.gz ZCHWFJUJKTVNNJ-YFKPBYRVSA-N 0 0 169.180 1.138 10 10 ADCERN COc1ccc([C@H](C)NO)c(O)c1 131984165 343891910 /nfs/dbraw/zinc/89/19/10/343891910.db2.gz ZMGUJFJPWIIKTP-LURJTMIESA-N 0 0 183.207 1.441 10 10 ADCERN C[C@@H](NO)c1cc(O)ccc1O 131987099 343891913 /nfs/dbraw/zinc/89/19/13/343891913.db2.gz ZCHWFJUJKTVNNJ-RXMQYKEDSA-N 0 0 169.180 1.138 10 10 ADCERN Cc1ccc(O)c([C@@H](C)NO)c1 131992879 343892153 /nfs/dbraw/zinc/89/21/53/343892153.db2.gz SOCVZTDUCZYYQA-SSDOTTSWSA-N 0 0 167.208 1.740 10 10 ADCERN Cc1ccc(O)c([C@H](C)NO)c1 131993034 343892202 /nfs/dbraw/zinc/89/22/02/343892202.db2.gz SOCVZTDUCZYYQA-ZETCQYMHSA-N 0 0 167.208 1.740 10 10 ADCERN C[C@@H](NO)c1ccc(N(C)C)cc1 132042348 343892635 /nfs/dbraw/zinc/89/26/35/343892635.db2.gz FXOSFVGLACUQMU-MRVPVSSYSA-N 0 0 180.251 1.792 10 10 ADCERN C[C@H](NO)c1ccc(N(C)C)cc1 132042109 343892944 /nfs/dbraw/zinc/89/29/44/343892944.db2.gz FXOSFVGLACUQMU-QMMMGPOBSA-N 0 0 180.251 1.792 10 10 ADCERN C[C@H](NO)c1ccccc1O 132047796 343893261 /nfs/dbraw/zinc/89/32/61/343893261.db2.gz BBCQXVMZDCKUNM-LURJTMIESA-N 0 0 153.181 1.432 10 10 ADCERN C[C@@H](NO)c1ccccc1O 132048009 343893510 /nfs/dbraw/zinc/89/35/10/343893510.db2.gz BBCQXVMZDCKUNM-ZCFIWIBFSA-N 0 0 153.181 1.432 10 10 ADCERN ONCc1c(O)cccc1Cl 132096950 343893919 /nfs/dbraw/zinc/89/39/19/343893919.db2.gz QDMPQABIWXCXJU-UHFFFAOYSA-N 0 0 173.599 1.524 10 10 ADCERN COc1ccc(O)c([C@H](C)NO)c1 132116659 343894127 /nfs/dbraw/zinc/89/41/27/343894127.db2.gz BVYVFMYLHILZAF-LURJTMIESA-N 0 0 183.207 1.441 10 10 ADCERN COc1ccc(O)c([C@@H](C)NO)c1 132116875 343894311 /nfs/dbraw/zinc/89/43/11/343894311.db2.gz BVYVFMYLHILZAF-ZCFIWIBFSA-N 0 0 183.207 1.441 10 10 ADCERN CC[C@@H](NO)c1ccccc1O 132142659 343894718 /nfs/dbraw/zinc/89/47/18/343894718.db2.gz UGMKSLSVDUJADS-MRVPVSSYSA-N 0 0 167.208 1.822 10 10 ADCERN CC[C@H](NO)c1ccccc1O 132142429 343894760 /nfs/dbraw/zinc/89/47/60/343894760.db2.gz UGMKSLSVDUJADS-QMMMGPOBSA-N 0 0 167.208 1.822 10 10 ADCERN Cc1ccc([C@H](C)NO)c(O)c1 132184993 343895565 /nfs/dbraw/zinc/89/55/65/343895565.db2.gz BZQQZQOZCRRZCI-ZETCQYMHSA-N 0 0 167.208 1.740 10 10 ADCERN C[C@H](CCO)Nc1ccc(N)cc1 132299738 343896174 /nfs/dbraw/zinc/89/61/74/343896174.db2.gz XALGWNCZABDGGS-MRVPVSSYSA-N 0 0 180.251 1.452 10 10 ADCERN C[C@@H](CCO)Nc1ccc(N)cc1 132299537 343896278 /nfs/dbraw/zinc/89/62/78/343896278.db2.gz XALGWNCZABDGGS-QMMMGPOBSA-N 0 0 180.251 1.452 10 10 ADCERN Cc1cccc(N)c1N[C@@H](C)CCO 132338497 343896849 /nfs/dbraw/zinc/89/68/49/343896849.db2.gz KHXHGNMEMYENJM-VIFPVBQESA-N 0 0 194.278 1.760 10 10 ADCERN CON[C@@H](C)c1ccccc1O 132959995 343908231 /nfs/dbraw/zinc/90/82/31/343908231.db2.gz AANUKYYGJDHNRY-ZETCQYMHSA-N 0 0 167.208 1.604 10 10 ADCERN CON[C@H](C)c1ccccc1O 132960197 343908241 /nfs/dbraw/zinc/90/82/41/343908241.db2.gz AANUKYYGJDHNRY-SSDOTTSWSA-N 0 0 167.208 1.604 10 10 ADCERN CONCc1c(O)cccc1Cl 133003755 343910056 /nfs/dbraw/zinc/91/00/56/343910056.db2.gz RIITULPFOMZBMN-UHFFFAOYSA-N 0 0 187.626 1.697 10 10 ADCERN C[C@@H](NN(C)C)c1ccc(O)cc1O 134050170 343932182 /nfs/dbraw/zinc/93/21/82/343932182.db2.gz ZFWWRPURMBBLLV-SSDOTTSWSA-N 0 0 196.250 1.225 10 10 ADCERN C[C@H]1CC(=O)C(=O)c2ccccc21 134041684 343932223 /nfs/dbraw/zinc/93/22/23/343932223.db2.gz NYKNJXGJCSHSRB-ZETCQYMHSA-N 0 0 174.199 1.946 10 10 ADCERN CCC[C@H]1CCC(=O)C(=O)C1 134039572 343932234 /nfs/dbraw/zinc/93/22/34/343932234.db2.gz WITWGSPGLOJZGS-ZETCQYMHSA-N 0 0 154.209 1.725 10 10 ADCERN C[C@@H]1CC(=O)C(=O)c2ccccc21 134041471 343932264 /nfs/dbraw/zinc/93/22/64/343932264.db2.gz NYKNJXGJCSHSRB-SSDOTTSWSA-N 0 0 174.199 1.946 10 10 ADCERN CCC[C@@H]1CCC(=O)C(=O)C1 134039337 343932414 /nfs/dbraw/zinc/93/24/14/343932414.db2.gz WITWGSPGLOJZGS-SSDOTTSWSA-N 0 0 154.209 1.725 10 10 ADCERN C[C@H](NN(C)C)c1cc(O)ccc1O 134102966 343934052 /nfs/dbraw/zinc/93/40/52/343934052.db2.gz JDNPPXIPXFNVEI-ZETCQYMHSA-N 0 0 196.250 1.225 10 10 ADCERN C[C@@H](NN(C)C)c1cc(O)ccc1O 134103176 343934095 /nfs/dbraw/zinc/93/40/95/343934095.db2.gz JDNPPXIPXFNVEI-SSDOTTSWSA-N 0 0 196.250 1.225 10 10 ADCERN Nc1ccc(NCC(F)F)cc1 134120812 343934141 /nfs/dbraw/zinc/93/41/41/343934141.db2.gz XBGAKKUEWKSLSK-UHFFFAOYSA-N 0 0 172.178 1.946 10 10 ADCERN Cc1ccc(O)c([C@@H](C)NN(C)C)c1 134145537 343934679 /nfs/dbraw/zinc/93/46/79/343934679.db2.gz BPSAYHINFYLORJ-SECBINFHSA-N 0 0 194.278 1.828 10 10 ADCERN Cc1ccc(O)c([C@H](C)NN(C)C)c1 134145714 343934735 /nfs/dbraw/zinc/93/47/35/343934735.db2.gz BPSAYHINFYLORJ-VIFPVBQESA-N 0 0 194.278 1.828 10 10 ADCERN O=C1CCc2sccc2C1=O 134182088 343936121 /nfs/dbraw/zinc/93/61/21/343936121.db2.gz PQPZFXGDLMGHTK-UHFFFAOYSA-N 0 0 166.201 1.446 10 10 ADCERN C[C@H](NN(C)C)c1ccccc1O 134205381 343936560 /nfs/dbraw/zinc/93/65/60/343936560.db2.gz PNMHJYKPJFHUEA-QMMMGPOBSA-N 0 0 180.251 1.519 10 10 ADCERN C[C@@H](NN(C)C)c1ccccc1O 134205488 343936630 /nfs/dbraw/zinc/93/66/30/343936630.db2.gz PNMHJYKPJFHUEA-MRVPVSSYSA-N 0 0 180.251 1.519 10 10 ADCERN CON[C@@H](C)c1cc(O)ccc1O 134230958 343937542 /nfs/dbraw/zinc/93/75/42/343937542.db2.gz KTNMUAXZBIIRDO-LURJTMIESA-N 0 0 183.207 1.310 10 10 ADCERN CON[C@H](C)c1cc(O)ccc1O 134230979 343937565 /nfs/dbraw/zinc/93/75/65/343937565.db2.gz KTNMUAXZBIIRDO-ZCFIWIBFSA-N 0 0 183.207 1.310 10 10 ADCERN CON[C@@H](C)c1cc(F)ccc1O 134240411 343937790 /nfs/dbraw/zinc/93/77/90/343937790.db2.gz OFYVLJFLMDABKJ-LURJTMIESA-N 0 0 185.198 1.743 10 10 ADCERN CON[C@H](C)c1cc(F)ccc1O 134240431 343937823 /nfs/dbraw/zinc/93/78/23/343937823.db2.gz OFYVLJFLMDABKJ-ZCFIWIBFSA-N 0 0 185.198 1.743 10 10 ADCERN CON[C@@H](C)c1ccc(F)cc1O 134240168 343937837 /nfs/dbraw/zinc/93/78/37/343937837.db2.gz QEXYLDOUXXGPCW-LURJTMIESA-N 0 0 185.198 1.743 10 10 ADCERN CON[C@@H](C)c1ccc(C)cc1O 134239148 343937915 /nfs/dbraw/zinc/93/79/15/343937915.db2.gz GJMMHGHJZDHCIA-QMMMGPOBSA-N 0 0 181.235 1.913 10 10 ADCERN CON[C@H](C)c1ccc(C)cc1O 134239126 343937955 /nfs/dbraw/zinc/93/79/55/343937955.db2.gz GJMMHGHJZDHCIA-MRVPVSSYSA-N 0 0 181.235 1.913 10 10 ADCERN CON[C@H](C)c1ccc(O)cc1O 134239002 343938043 /nfs/dbraw/zinc/93/80/43/343938043.db2.gz UPYJHIKUCNSKPG-ZCFIWIBFSA-N 0 0 183.207 1.310 10 10 ADCERN CON[C@H](C)c1ccc(F)cc1O 134240191 343938060 /nfs/dbraw/zinc/93/80/60/343938060.db2.gz QEXYLDOUXXGPCW-ZCFIWIBFSA-N 0 0 185.198 1.743 10 10 ADCERN C/C=C/C(=O)NCc1ccc(N)cc1 135438577 343963196 /nfs/dbraw/zinc/96/31/96/343963196.db2.gz BDEIQXFCSSCFAL-NSCUHMNNSA-N 0 0 190.246 1.461 10 10 ADCERN [N-]=[N+]=NCCCN=[N+]=[N-] 137864478 343987257 /nfs/dbraw/zinc/98/72/57/343987257.db2.gz WXZXTRCKSOLGKX-UHFFFAOYSA-N 0 0 126.123 1.997 10 10 ADCERN N#[N+][N-]S(=O)(=O)c1ccc(O)cc1 138886644 343991681 /nfs/dbraw/zinc/99/16/81/343991681.db2.gz MBFGTCJAUPCABI-UHFFFAOYSA-N 0 0 199.191 1.391 10 10 ADCERN CC(=O)OCc1ccc(N)cc1 140236048 343998734 /nfs/dbraw/zinc/99/87/34/343998734.db2.gz DAPLJCSYWNJZLU-UHFFFAOYSA-N 0 0 165.192 1.332 10 10 ADCERN CCOC(=O)C(C=O)CC 140773802 344001801 /nfs/dbraw/zinc/00/18/01/344001801.db2.gz BDGAVKLSRUWOTR-AATRIKPKSA-N 0 0 144.170 1.401 10 10 ADCERN CCOC(O)=C1SC(C)=NC1=O 140925450 344002587 /nfs/dbraw/zinc/00/25/87/344002587.db2.gz CTJKYAIAFMAHKZ-FNORWQNLSA-N 0 0 187.220 1.442 10 10 ADCERN COC(=O)C(C=O)c1ccccc1 141309787 344005486 /nfs/dbraw/zinc/00/54/86/344005486.db2.gz GOCBVHULKMGJSR-VQHVLOKHSA-N 0 0 178.187 1.759 10 10 ADCERN Nc1ccc2c(c1)C=CC(=S)[C@@H]2O 143167343 344017150 /nfs/dbraw/zinc/01/71/50/344017150.db2.gz FHFGVYCRUAXDET-SNVBAGLBSA-N 0 0 191.255 1.699 10 10 ADCERN Nc1ccc2c(c1)C=CC(=S)[C@H]2O 143167564 344017275 /nfs/dbraw/zinc/01/72/75/344017275.db2.gz FHFGVYCRUAXDET-JTQLQIEISA-N 0 0 191.255 1.699 10 10 ADCERN Cc1ccc(C)n1-c1cc[nH]n1 143737328 344021433 /nfs/dbraw/zinc/02/14/33/344021433.db2.gz OGVGKBCCEYATLM-UHFFFAOYSA-N 0 0 161.208 1.817 10 10 ADCERN COc1ccc(C(=O)C(C)=O)c(C)c1 144651935 344028578 /nfs/dbraw/zinc/02/85/78/344028578.db2.gz QBRBWXJBCVATGP-UHFFFAOYSA-N 0 0 192.214 1.775 10 10 ADCERN C[C@H](O)/C=C/c1ccc(O)c(O)c1 146087361 344038176 /nfs/dbraw/zinc/03/81/76/344038176.db2.gz IETUJSYZCNZPKR-AIYRYJHASA-N 0 0 180.203 1.492 10 10 ADCERN C[C@@H](O)/C=C/c1ccc(O)c(O)c1 146087169 344038281 /nfs/dbraw/zinc/03/82/81/344038281.db2.gz IETUJSYZCNZPKR-TYWZFMJISA-N 0 0 180.203 1.492 10 10 ADCERN CCOC(=O)C(C=O)CC(F)(F)F 146093902 344038344 /nfs/dbraw/zinc/03/83/44/344038344.db2.gz UZBXHJDRJPWKFF-SNAWJCMRSA-N 0 0 198.140 1.944 10 10 ADCERN CCOC(=O)C(C=O)CC(F)(F)F 146093703 344038373 /nfs/dbraw/zinc/03/83/73/344038373.db2.gz UZBXHJDRJPWKFF-PLNGDYQASA-N 0 0 198.140 1.944 10 10 ADCERN O=CN[C@@H]1CCc2cccc(O)c21 148475453 344054645 /nfs/dbraw/zinc/05/46/45/344054645.db2.gz DMUJDMQTPBRZOM-MRVPVSSYSA-N 0 0 177.203 1.126 10 10 ADCERN O=CN[C@H]1CCc2cccc(O)c21 148475652 344054815 /nfs/dbraw/zinc/05/48/15/344054815.db2.gz DMUJDMQTPBRZOM-QMMMGPOBSA-N 0 0 177.203 1.126 10 10 ADCERN C[C@@H]1OCC[C@H]1Nc1ccc(N)cc1 149219002 344062907 /nfs/dbraw/zinc/06/29/07/344062907.db2.gz YIWZJZOVBCZPOY-GZMMTYOYSA-N 0 0 192.262 1.858 10 10 ADCERN C[C@@H]1OCC[C@@H]1Nc1ccc(N)cc1 149219410 344062918 /nfs/dbraw/zinc/06/29/18/344062918.db2.gz YIWZJZOVBCZPOY-KWQFWETISA-N 0 0 192.262 1.858 10 10 ADCERN C[C@H]1OCC[C@H]1Nc1ccc(N)cc1 149218795 344062921 /nfs/dbraw/zinc/06/29/21/344062921.db2.gz YIWZJZOVBCZPOY-LDYMZIIASA-N 0 0 192.262 1.858 10 10 ADCERN C[C@H]1OCC[C@@H]1Nc1ccc(N)cc1 149219212 344062930 /nfs/dbraw/zinc/06/29/30/344062930.db2.gz YIWZJZOVBCZPOY-KCJUWKMLSA-N 0 0 192.262 1.858 10 10 ADCERN Cc1cccc(CNO)c1O 156794457 344095912 /nfs/dbraw/zinc/09/59/12/344095912.db2.gz UPRXJGZQXZFFLV-UHFFFAOYSA-N 0 0 153.181 1.179 10 10 ADCERN C[S@](=O)CCNc1ccc(N)cc1 157812040 344115008 /nfs/dbraw/zinc/11/50/08/344115008.db2.gz JVXWOZVCCQFQPT-CYBMUJFWSA-N 0 0 198.291 1.059 10 10 ADCERN C[S@@](=O)CCNc1ccc(N)cc1 157811894 344115036 /nfs/dbraw/zinc/11/50/36/344115036.db2.gz JVXWOZVCCQFQPT-ZDUSSCGKSA-N 0 0 198.291 1.059 10 10 ADCERN Cc1cccc(CNN(C)C)c1O 159154898 344139691 /nfs/dbraw/zinc/13/96/91/344139691.db2.gz RHHYJXQGUQSIFH-UHFFFAOYSA-N 0 0 180.251 1.267 10 10 ADCERN Nc1ccc(COC2COC2)cc1 162008340 344201976 /nfs/dbraw/zinc/20/19/76/344201976.db2.gz PYHLRMXPAYFRNS-UHFFFAOYSA-N 0 0 179.219 1.184 10 10 ADCERN Cc1cccc2c1C(=O)CC2=O 163319274 344222095 /nfs/dbraw/zinc/22/20/95/344222095.db2.gz OUSZUVCKXGFZHR-UHFFFAOYSA-N 0 0 160.172 1.764 10 10 ADCERN Nc1ccc(N2CCCO2)cc1 164132191 344237536 /nfs/dbraw/zinc/23/75/36/344237536.db2.gz ZSOAZQNOEHPZQI-UHFFFAOYSA-N 0 0 164.208 1.411 10 10 ADCERN Nc1ccc(N2CCCCO2)cc1 164148258 344237935 /nfs/dbraw/zinc/23/79/35/344237935.db2.gz CBNGXEKAEZHBRY-UHFFFAOYSA-N 0 0 178.235 1.801 10 10 ADCERN Nc1ccc(O)c(CN2CCCO2)c1 164159321 344238182 /nfs/dbraw/zinc/23/81/82/344238182.db2.gz NMUFLQATTNDWOV-UHFFFAOYSA-N 0 0 194.234 1.112 10 10 ADCERN Nc1ccc(CCN2CCCO2)cc1 164181909 344238680 /nfs/dbraw/zinc/23/86/80/344238680.db2.gz YEGYYGPCPRRNRP-UHFFFAOYSA-N 0 0 192.262 1.449 10 10 ADCERN Nc1ccc(CN2CCCO2)cc1 164165527 344238851 /nfs/dbraw/zinc/23/88/51/344238851.db2.gz VGTFSSVUBNOMCN-UHFFFAOYSA-N 0 0 178.235 1.406 10 10 ADCERN Nc1ccc(CN2CCCCO2)cc1 164197114 344239230 /nfs/dbraw/zinc/23/92/30/344239230.db2.gz GJIWXCMOKADVJO-UHFFFAOYSA-N 0 0 192.262 1.796 10 10 ADCERN Nc1ccc(CCc2nnco2)cc1 165743982 344268748 /nfs/dbraw/zinc/26/87/48/344268748.db2.gz NGHCHDGKAOZZOM-UHFFFAOYSA-N 0 0 189.218 1.437 10 10 ADCERN COC(=O)Oc1ccc(N)cc1 165786783 344269308 /nfs/dbraw/zinc/26/93/08/344269308.db2.gz SWIDWYDWKMYMLV-UHFFFAOYSA-N 0 0 167.164 1.414 10 10 ADCERN C[C@@H](N=[N+]=[N-])c1cc[nH]n1 165880517 344272106 /nfs/dbraw/zinc/27/21/06/344272106.db2.gz XCQNYUPGHSBIPJ-SCSAIBSYSA-N 0 0 137.146 1.781 10 10 ADCERN Nc1ccc(N2CC(F)(F)C2)cc1 166695831 344287305 /nfs/dbraw/zinc/28/73/05/344287305.db2.gz PSADMXCMZULBGT-UHFFFAOYSA-N 0 0 184.189 1.724 10 10 ADCERN NC(=[NH2+])c1sc2ccccc2c1[O-] 168770078 344336643 /nfs/dbraw/zinc/33/66/43/344336643.db2.gz MTVJTOHKYKVERR-UHFFFAOYSA-N 0 0 192.243 1.891 10 10 ADCERN Nc1ccc(NCC2(CO)CC2)cc1 168801701 344337537 /nfs/dbraw/zinc/33/75/37/344337537.db2.gz SVVURJYEEHAZSB-UHFFFAOYSA-N 0 0 192.262 1.453 10 10 ADCERN S=CCCc1ncc[nH]1 201035625 344364317 /nfs/dbraw/zinc/36/43/17/344364317.db2.gz KOLCACMKMAFWFQ-UHFFFAOYSA-N 0 0 140.211 1.342 10 10 ADCERN O=C1Cc2c(F)cccc2C1=O 215090177 344385728 /nfs/dbraw/zinc/38/57/28/344385728.db2.gz JZVSAQPSUJSGIW-UHFFFAOYSA-N 0 0 164.135 1.134 10 10 ADCERN O=C(C(=O)C1CC1)c1ccccc1 216063015 344394481 /nfs/dbraw/zinc/39/44/81/344394481.db2.gz FJFJOFVKAVNEIA-UHFFFAOYSA-N 0 0 174.199 1.848 10 10 ADCERN CC(N)=CC(=S)C(F)(F)F 217476541 344401640 /nfs/dbraw/zinc/40/16/40/344401640.db2.gz MCTLJSOHAWSWFF-IHWYPQMZSA-N 0 0 169.171 1.781 10 10 ADCERN CC(N)=CC(=S)C(F)(F)F 217476466 344401789 /nfs/dbraw/zinc/40/17/89/344401789.db2.gz MCTLJSOHAWSWFF-NSCUHMNNSA-N 0 0 169.171 1.781 10 10 ADCERN CCCC(=O)C(=O)c1cccnc1 218937075 344418500 /nfs/dbraw/zinc/41/85/00/344418500.db2.gz MQJRUAROOHGMCT-UHFFFAOYSA-N 0 0 177.203 1.634 10 10 ADCERN O=C1CC(c2ccccc2)CC1=O 223375305 344460150 /nfs/dbraw/zinc/46/01/50/344460150.db2.gz VTKXYMCDNZRKPS-UHFFFAOYSA-N 0 0 174.199 1.702 10 10 ADCERN C[C@H](CO)Sc1ncc(N)s1 226769175 344513227 /nfs/dbraw/zinc/51/32/27/344513227.db2.gz RYCGKJJDAPALHZ-SCSAIBSYSA-N 0 0 190.293 1.198 10 10 ADCERN C[C@@H](CO)Sc1ncc(N)s1 226769170 344513240 /nfs/dbraw/zinc/51/32/40/344513240.db2.gz RYCGKJJDAPALHZ-BYPYZUCNSA-N 0 0 190.293 1.198 10 10 ADCERN Nc1cnc(SC2COC2)s1 226768925 344513244 /nfs/dbraw/zinc/51/32/44/344513244.db2.gz FUSFJCYYQPZCSP-UHFFFAOYSA-N 0 0 188.277 1.216 10 10 ADCERN COC1CNc2ccccc2NC1 227340463 344528903 /nfs/dbraw/zinc/52/89/03/344528903.db2.gz IAQVSCZDRSPHHO-UHFFFAOYSA-N 0 0 178.235 1.539 10 10 ADCERN Nc1ccc(CN2CCC2=O)cc1 227563129 344535564 /nfs/dbraw/zinc/53/55/64/344535564.db2.gz PHOXCGPVMMDLCD-UHFFFAOYSA-N 0 0 176.219 1.001 10 10 ADCERN C[C@H](Nc1ccccc1N)[C@@H](C)CO 228695929 344566560 /nfs/dbraw/zinc/56/65/60/344566560.db2.gz PBSFETYRLPVXOT-IUCAKERBSA-N 0 0 194.278 1.698 10 10 ADCERN C[C@H](CO)[C@H](C)Nc1ccccc1N 228695942 344566742 /nfs/dbraw/zinc/56/67/42/344566742.db2.gz PBSFETYRLPVXOT-BDAKNGLRSA-N 0 0 194.278 1.698 10 10 ADCERN C[C@H](CO)[C@@H](C)Nc1ccccc1N 228695920 344566967 /nfs/dbraw/zinc/56/69/67/344566967.db2.gz PBSFETYRLPVXOT-RKDXNWHRSA-N 0 0 194.278 1.698 10 10 ADCERN C[C@@H](CO)[C@@H](C)Nc1ccccc1N 228695907 344566974 /nfs/dbraw/zinc/56/69/74/344566974.db2.gz PBSFETYRLPVXOT-DTWKUNHWSA-N 0 0 194.278 1.698 10 10 ADCERN Nc1ccc(CCN2CCC2=O)cc1 229684130 344611783 /nfs/dbraw/zinc/61/17/83/344611783.db2.gz MYPCAYVFGOFEIZ-UHFFFAOYSA-N 0 0 190.246 1.044 10 10 ADCERN CCc1occc1-c1cc(N)n[nH]1 234301397 344716865 /nfs/dbraw/zinc/71/68/65/344716865.db2.gz JQFDOVKKBVRTNI-UHFFFAOYSA-N 0 0 177.207 1.814 10 10 ADCERN COC(=N)c1ccc(O)c(O)c1 234496353 344721642 /nfs/dbraw/zinc/72/16/42/344721642.db2.gz BWWNQZRLIFKZEB-UHFFFAOYSA-N 0 0 167.164 1.070 10 10 ADCERN COC1CC(Nc2ccc(N)cc2)C1 234765578 344726851 /nfs/dbraw/zinc/72/68/51/344726851.db2.gz VHCKRKKZFRTJSA-UHFFFAOYSA-N 0 0 192.262 1.858 10 10 ADCERN C[C@@H](NO)c1c(O)cccc1O 235208990 344736010 /nfs/dbraw/zinc/73/60/10/344736010.db2.gz GDBXLILJZMHGAC-RXMQYKEDSA-N 0 0 169.180 1.138 10 10 ADCERN Cc1noc(Nc2ccc(N)cc2)n1 235968180 344771044 /nfs/dbraw/zinc/77/10/44/344771044.db2.gz STKIIJSFGITDOK-UHFFFAOYSA-N 0 0 190.206 1.704 10 10 ADCERN Cc1noc(-c2ccc(O)c(O)c2)n1 235969019 344771192 /nfs/dbraw/zinc/77/11/92/344771192.db2.gz CMEVJYDSHNOEJZ-UHFFFAOYSA-N 0 0 192.174 1.456 10 10 ADCERN Nc1ccc(NC(=O)C(F)F)cc1 236349350 344782423 /nfs/dbraw/zinc/78/24/23/344782423.db2.gz QGEHMSLSKRRNEE-UHFFFAOYSA-N 0 0 186.161 1.472 10 10 ADCERN Nc1cnc(Sc2ncc[nH]2)s1 236358833 344782753 /nfs/dbraw/zinc/78/27/53/344782753.db2.gz CKUIGIKGLCRZGY-UHFFFAOYSA-N 0 0 198.276 1.600 10 10 ADCERN Nc1cnc(Sc2ncco2)s1 236359193 344782833 /nfs/dbraw/zinc/78/28/33/344782833.db2.gz PGVSKELIITWAOX-UHFFFAOYSA-N 0 0 199.260 1.865 10 10 ADCERN CC(=O)C(=O)C1CCCC1 238043617 344792101 /nfs/dbraw/zinc/79/21/01/344792101.db2.gz IAVDBBBLJDLZSD-UHFFFAOYSA-N 0 0 140.182 1.335 10 10 ADCERN C[NH+](C)Cc1c([O-])cccc1F 238329631 344801485 /nfs/dbraw/zinc/80/14/85/344801485.db2.gz FDWBATMCJYYADO-UHFFFAOYSA-N 0 0 169.199 1.593 10 10 ADCERN CC(=O)N[C@H](C)c1ccccc1O 238373142 344803594 /nfs/dbraw/zinc/80/35/94/344803594.db2.gz FNMJPYHSXMENCL-SSDOTTSWSA-N 0 0 179.219 1.589 10 10 ADCERN COc1cc(O)c(O)c(C(C)=O)c1 238392499 344805048 /nfs/dbraw/zinc/80/50/48/344805048.db2.gz LHXXYFVPXCXMKM-UHFFFAOYSA-N 0 0 182.175 1.309 10 10 ADCERN Cc1c(O)c(O)cc2c1C(=O)[C@H](C)C2 238405335 344805697 /nfs/dbraw/zinc/80/56/97/344805697.db2.gz WHYPMXHAWXGYPO-RXMQYKEDSA-N 0 0 192.214 1.781 10 10 ADCERN CC(=O)N[C@@H](C)c1ccccc1O 238432142 344806298 /nfs/dbraw/zinc/80/62/98/344806298.db2.gz FNMJPYHSXMENCL-ZETCQYMHSA-N 0 0 179.219 1.589 10 10 ADCERN C[C@H](NO)c1ccc(O)c(O)c1 238428759 344806426 /nfs/dbraw/zinc/80/64/26/344806426.db2.gz MDCAPXRVCAUMEZ-YFKPBYRVSA-N 0 0 169.180 1.138 10 10 ADCERN Cc1ccc(F)c([O-])c1[C@@H]([NH3+])CF 238490832 344809139 /nfs/dbraw/zinc/80/91/39/344809139.db2.gz KZAOVMUDFCXAAA-ZETCQYMHSA-N 0 0 187.189 1.809 10 10 ADCERN Cc1ccc(F)c([O-])c1[C@H]([NH3+])CF 238491089 344809273 /nfs/dbraw/zinc/80/92/73/344809273.db2.gz KZAOVMUDFCXAAA-SSDOTTSWSA-N 0 0 187.189 1.809 10 10 ADCERN OCC[C@@H]1CNc2ccccc2N1 238664588 344817785 /nfs/dbraw/zinc/81/77/85/344817785.db2.gz UPOQJIHDEQPIIL-MRVPVSSYSA-N 0 0 178.235 1.275 10 10 ADCERN Oc1cccc([C@H]2CCC[NH2+]2)c1O 238683860 344819083 /nfs/dbraw/zinc/81/90/83/344819083.db2.gz PBMLOOHVYDGHPK-MRVPVSSYSA-N 0 0 179.219 1.522 10 10 ADCERN [O-]c1cc(F)cc(F)c1[C@@H]1CC[NH2+]1 238698220 344820048 /nfs/dbraw/zinc/82/00/48/344820048.db2.gz ZWXPMRGOMPKUAA-ZETCQYMHSA-N 0 0 185.173 1.705 10 10 ADCERN [O-]c1cc(F)cc(F)c1[C@H]1CC[NH2+]1 238698314 344820280 /nfs/dbraw/zinc/82/02/80/344820280.db2.gz ZWXPMRGOMPKUAA-SSDOTTSWSA-N 0 0 185.173 1.705 10 10 ADCERN [O-]c1c(F)ccc(F)c1[C@@H]1CC[NH2+]1 238723593 344821538 /nfs/dbraw/zinc/82/15/38/344821538.db2.gz QVTPWTLVNKMQNI-ZETCQYMHSA-N 0 0 185.173 1.705 10 10 ADCERN [O-]c1c(F)ccc(F)c1[C@H]1CC[NH2+]1 238723644 344821585 /nfs/dbraw/zinc/82/15/85/344821585.db2.gz QVTPWTLVNKMQNI-SSDOTTSWSA-N 0 0 185.173 1.705 10 10 ADCERN O=C1CC=C(OC(F)(F)F)C(=O)N1 238721094 344821641 /nfs/dbraw/zinc/82/16/41/344821641.db2.gz JJZGQNYISAWZBZ-UHFFFAOYSA-N 0 0 195.096 1.391 10 10 ADCERN [O-]c1c([C@@H]2CC[NH2+]2)ccc(F)c1F 238722289 344821702 /nfs/dbraw/zinc/82/17/02/344821702.db2.gz LQONFIHXFXRMMD-ZETCQYMHSA-N 0 0 185.173 1.705 10 10 ADCERN [O-]c1c([C@H]2CC[NH2+]2)ccc(F)c1F 238722333 344821714 /nfs/dbraw/zinc/82/17/14/344821714.db2.gz LQONFIHXFXRMMD-SSDOTTSWSA-N 0 0 185.173 1.705 10 10 ADCERN CNC(=O)OCc1ccc(N)cc1 256164158 344941034 /nfs/dbraw/zinc/94/10/34/344941034.db2.gz FLBQDMKCXLMEHZ-UHFFFAOYSA-N 0 0 180.207 1.125 10 10 ADCERN Nc1ccc(N2CC[C@H](F)C2)cc1 257827483 344942667 /nfs/dbraw/zinc/94/26/67/344942667.db2.gz HXCLLKSJENGFBG-QMMMGPOBSA-N 0 0 180.226 1.817 10 10 ADCERN Nc1ccc(N2CC[C@@H](F)C2)cc1 257827482 344942681 /nfs/dbraw/zinc/94/26/81/344942681.db2.gz HXCLLKSJENGFBG-MRVPVSSYSA-N 0 0 180.226 1.817 10 10 ADCERN O=C1C=C(C(=O)N2CCCO2)SC1 306169852 345061125 /nfs/dbraw/zinc/06/11/25/345061125.db2.gz KEJYEQCDMFBMGE-UHFFFAOYSA-N 0 0 199.231 1.231 10 10 ADCERN CC1CN(C(=O)C2=CC(=O)CS2)C1 306172272 345063913 /nfs/dbraw/zinc/06/39/13/345063913.db2.gz YYALNDIAVKTKKU-UHFFFAOYSA-N 0 0 197.259 1.546 10 10 ADCERN Oc1ccccc1CN1CC(F)C1 306175737 345066670 /nfs/dbraw/zinc/06/66/70/345066670.db2.gz NFEFGZDYSYOXID-UHFFFAOYSA-N 0 0 181.210 1.546 10 10 ADCERN Nc1ccc(NC(=O)N2CCC2)cc1 306203303 345092767 /nfs/dbraw/zinc/09/27/67/345092767.db2.gz XSFUWBOLNZUQNV-UHFFFAOYSA-N 0 0 191.234 1.506 10 10 ADCERN Oc1ccccc1CN1CCCO1 306220297 345113182 /nfs/dbraw/zinc/11/31/82/345113182.db2.gz HMTDWBLDVUWKCM-UHFFFAOYSA-N 0 0 179.219 1.530 10 10 ADCERN COc1cccc([C@H](C)NO)c1O 306227480 345120511 /nfs/dbraw/zinc/12/05/11/345120511.db2.gz HJSVKQIMPWCBFF-LURJTMIESA-N 0 0 183.207 1.441 10 10 ADCERN CC[C@@H](NO)c1cc(F)ccc1O 306253535 345144602 /nfs/dbraw/zinc/14/46/02/345144602.db2.gz NGHGQIJVCCUHAH-MRVPVSSYSA-N 0 0 185.198 1.961 10 10 ADCERN C[C@H]1C[C@H]1NC(=O)C1=CC(=O)CS1 306277005 345164061 /nfs/dbraw/zinc/16/40/61/345164061.db2.gz HONXCFHHVXCEFX-CAHLUQPWSA-N 0 0 197.259 1.592 10 10 ADCERN C[C@@H]1C[C@H]1NC(=O)C1=CC(=O)CS1 306277015 345164211 /nfs/dbraw/zinc/16/42/11/345164211.db2.gz HONXCFHHVXCEFX-IYSWYEEDSA-N 0 0 197.259 1.592 10 10 ADCERN Nc1ccc(NCCF)cc1 306320331 345198300 /nfs/dbraw/zinc/19/83/00/345198300.db2.gz HXMHZMNKTKJBPF-UHFFFAOYSA-N 0 0 154.188 1.650 10 10 ADCERN Cc1ccc(O)c(C[NH+]2CCC2)c1 306321991 345199348 /nfs/dbraw/zinc/19/93/48/345199348.db2.gz UJVCRVLXKGDPLS-UHFFFAOYSA-N 0 0 177.247 1.906 10 10 ADCERN CC[C@@H](NO)c1ccc(O)cc1O 306378791 345245092 /nfs/dbraw/zinc/24/50/92/345245092.db2.gz YOLFTKYZALVCEL-MRVPVSSYSA-N 0 0 183.207 1.528 10 10 ADCERN CC[C@H](NO)c1ccc(O)cc1O 306378792 345245115 /nfs/dbraw/zinc/24/51/15/345245115.db2.gz YOLFTKYZALVCEL-QMMMGPOBSA-N 0 0 183.207 1.528 10 10 ADCERN CC[C@H](NO)c1ccc(O)c(O)c1 306400589 345261531 /nfs/dbraw/zinc/26/15/31/345261531.db2.gz ONFJYGRDOGCFEF-ZETCQYMHSA-N 0 0 183.207 1.528 10 10 ADCERN CC[C@@H](NO)c1ccc(O)c(O)c1 306400587 345261618 /nfs/dbraw/zinc/26/16/18/345261618.db2.gz ONFJYGRDOGCFEF-SSDOTTSWSA-N 0 0 183.207 1.528 10 10 ADCERN COc1cccc([C@@H](C)NO)c1O 306425637 345282609 /nfs/dbraw/zinc/28/26/09/345282609.db2.gz HJSVKQIMPWCBFF-ZCFIWIBFSA-N 0 0 183.207 1.441 10 10 ADCERN CCC(=O)C(=O)C1CCC1 306495747 345369520 /nfs/dbraw/zinc/36/95/20/345369520.db2.gz VXPSPLZGTGUKKQ-UHFFFAOYSA-N 0 0 140.182 1.335 10 10 ADCERN CCC[S@](=O)N=[N+]=[N-] 306546060 345420321 /nfs/dbraw/zinc/42/03/21/345420321.db2.gz AAYABDPZBFXWAE-QMMMGPOBSA-N 0 0 133.176 1.370 10 10 ADCERN CCC[S@@](=O)N=[N+]=[N-] 306546058 345420414 /nfs/dbraw/zinc/42/04/14/345420414.db2.gz AAYABDPZBFXWAE-MRVPVSSYSA-N 0 0 133.176 1.370 10 10 ADCERN CCC(=O)C(=O)[C@@H]1CC1(C)C 306546252 345420841 /nfs/dbraw/zinc/42/08/41/345420841.db2.gz AJUWXUVIKONFIB-LURJTMIESA-N 0 0 154.209 1.581 10 10 ADCERN CCC(=O)C(=O)[C@H]1CC1(C)C 306546254 345421019 /nfs/dbraw/zinc/42/10/19/345421019.db2.gz AJUWXUVIKONFIB-ZCFIWIBFSA-N 0 0 154.209 1.581 10 10 ADCERN [O-]c1c(F)cccc1C[NH+]1CCC1 306595135 345471995 /nfs/dbraw/zinc/47/19/95/345471995.db2.gz SUYLWUJNDYPRKQ-UHFFFAOYSA-N 0 0 181.210 1.737 10 10 ADCERN ON[C@H]1CCc2cccc(O)c21 306604358 345479631 /nfs/dbraw/zinc/47/96/31/345479631.db2.gz NUQNSQKDMRHXDJ-ZETCQYMHSA-N 0 0 165.192 1.358 10 10 ADCERN C[C@@H]1OC(=O)N[C@@H]1c1ccccc1O 306608669 345482959 /nfs/dbraw/zinc/48/29/59/345482959.db2.gz JLROTEYXFLEWLY-RCOVLWMOSA-N 0 0 193.202 1.562 10 10 ADCERN O=C1CCC2(CCCC2)C1=O 306632858 345502014 /nfs/dbraw/zinc/50/20/14/345502014.db2.gz CPROMZGALKYIJE-UHFFFAOYSA-N 0 0 152.193 1.479 10 10 ADCERN [N-]=[N+]=N[S@@](=O)C1CCCC1 306667802 345529923 /nfs/dbraw/zinc/52/99/23/345529923.db2.gz VVBONWLDTXQOKW-JTQLQIEISA-N 0 0 159.214 1.903 10 10 ADCERN [N-]=[N+]=N[S@](=O)C1CCCC1 306667803 345530113 /nfs/dbraw/zinc/53/01/13/345530113.db2.gz VVBONWLDTXQOKW-SNVBAGLBSA-N 0 0 159.214 1.903 10 10 ADCERN CCC(=O)C(=O)[C@H]1CCCCN1C 306676270 345538592 /nfs/dbraw/zinc/53/85/92/345538592.db2.gz VSEJWPKRJKZNFS-MRVPVSSYSA-N 0 0 183.251 1.019 10 10 ADCERN CC[S@@](=O)Nc1ccc(N)cc1 306739734 345585708 /nfs/dbraw/zinc/58/57/08/345585708.db2.gz BCSMOJLRJGFQLN-GFCCVEGCSA-N 0 0 184.264 1.364 10 10 ADCERN CC(C)[S@](=O)N=[N+]=[N-] 306753197 345592589 /nfs/dbraw/zinc/59/25/89/345592589.db2.gz OSKALLMSHCBRAZ-QMMMGPOBSA-N 0 0 133.176 1.369 10 10 ADCERN CC(C)[S@@](=O)N=[N+]=[N-] 306753195 345592607 /nfs/dbraw/zinc/59/26/07/345592607.db2.gz OSKALLMSHCBRAZ-MRVPVSSYSA-N 0 0 133.176 1.369 10 10 ADCERN [NH3+][C@H](CF)c1c([O-])cc(F)cc1F 306766473 345601323 /nfs/dbraw/zinc/60/13/23/345601323.db2.gz ODYKQBGBIMZWNY-ZCFIWIBFSA-N 0 0 191.152 1.640 10 10 ADCERN C[C@H]1OC(=O)N[C@H]1c1ccccc1O 306796466 345620739 /nfs/dbraw/zinc/62/07/39/345620739.db2.gz JLROTEYXFLEWLY-HZGVNTEJSA-N 0 0 193.202 1.562 10 10 ADCERN CC(C)[S@](=O)Nc1ccc(N)cc1 306810484 345629587 /nfs/dbraw/zinc/62/95/87/345629587.db2.gz URYNSRJJKGVWDZ-ZDUSSCGKSA-N 0 0 198.291 1.753 10 10 ADCERN CC(C)[S@@](=O)Nc1ccc(N)cc1 306810483 345629685 /nfs/dbraw/zinc/62/96/85/345629685.db2.gz URYNSRJJKGVWDZ-CYBMUJFWSA-N 0 0 198.291 1.753 10 10 ADCERN Nc1coc2ccccc2c1=O 306811331 345630480 /nfs/dbraw/zinc/63/04/80/345630480.db2.gz WQENDWNLZYUJHY-UHFFFAOYSA-N 0 0 161.160 1.281 10 10 ADCERN CCN(c1ccc(N)cc1)[S@@](C)=O 306812613 345631367 /nfs/dbraw/zinc/63/13/67/345631367.db2.gz ZRCSXCQRIWXXRC-CYBMUJFWSA-N 0 0 198.291 1.389 10 10 ADCERN CCN(c1ccc(N)cc1)[S@](C)=O 306812614 345631476 /nfs/dbraw/zinc/63/14/76/345631476.db2.gz ZRCSXCQRIWXXRC-ZDUSSCGKSA-N 0 0 198.291 1.389 10 10 ADCERN Nc1ccc(OC(=O)NC2CC2)cc1 306836955 345647523 /nfs/dbraw/zinc/64/75/23/345647523.db2.gz VDEILGZITPLMNP-UHFFFAOYSA-N 0 0 192.218 1.520 10 10 ADCERN [NH3+][C@H](CF)c1c(F)ccc(F)c1[O-] 306920865 345699500 /nfs/dbraw/zinc/69/95/00/345699500.db2.gz NZCRUMVXCCOYQW-ZCFIWIBFSA-N 0 0 191.152 1.640 10 10 ADCERN [NH3+][C@@H](CF)c1c(F)ccc(F)c1[O-] 306920864 345699659 /nfs/dbraw/zinc/69/96/59/345699659.db2.gz NZCRUMVXCCOYQW-LURJTMIESA-N 0 0 191.152 1.640 10 10 ADCERN Nc1cc(F)cc([C@H]([NH3+])CF)c1O 306930808 345704646 /nfs/dbraw/zinc/70/46/46/345704646.db2.gz BXFXTRJMMKFTDL-SSDOTTSWSA-N 0 0 188.177 1.083 10 10 ADCERN Nc1cc(F)cc([C@@H]([NH3+])CF)c1O 306930809 345704724 /nfs/dbraw/zinc/70/47/24/345704724.db2.gz BXFXTRJMMKFTDL-ZETCQYMHSA-N 0 0 188.177 1.083 10 10 ADCERN C[C@@H](NC(N)=O)c1ccccc1O 307043800 345774696 /nfs/dbraw/zinc/77/46/96/345774696.db2.gz SSYZGROAWVAHLJ-ZCFIWIBFSA-N 0 0 180.207 1.122 10 10 ADCERN C[C@H](NC(N)=O)c1ccccc1O 307043799 345774848 /nfs/dbraw/zinc/77/48/48/345774848.db2.gz SSYZGROAWVAHLJ-LURJTMIESA-N 0 0 180.207 1.122 10 10 ADCERN CC[C@@H](CO)Nc1c(N)cccc1F 307126011 345823860 /nfs/dbraw/zinc/82/38/60/345823860.db2.gz UQLDBSKYCAJSPY-ZETCQYMHSA-N 0 0 198.241 1.591 10 10 ADCERN CC[C@H](CO)Nc1c(N)cccc1F 307126010 345824096 /nfs/dbraw/zinc/82/40/96/345824096.db2.gz UQLDBSKYCAJSPY-SSDOTTSWSA-N 0 0 198.241 1.591 10 10 ADCERN CC(=O)C(=O)[C@H]1CC1(C)C 307183580 345872299 /nfs/dbraw/zinc/87/22/99/345872299.db2.gz PQGIPDFSTUNLQQ-ZCFIWIBFSA-N 0 0 140.182 1.191 10 10 ADCERN CC(=O)C(=O)[C@@H]1CC1(C)C 307183574 345872451 /nfs/dbraw/zinc/87/24/51/345872451.db2.gz PQGIPDFSTUNLQQ-LURJTMIESA-N 0 0 140.182 1.191 10 10 ADCERN CON[C@H]1CCc2cccc(O)c21 307204521 345888508 /nfs/dbraw/zinc/88/85/08/345888508.db2.gz GNDNMZBUUZVCQC-QMMMGPOBSA-N 0 0 179.219 1.531 10 10 ADCERN CON[C@@H]1CCc2cccc(O)c21 307204520 345888573 /nfs/dbraw/zinc/88/85/73/345888573.db2.gz GNDNMZBUUZVCQC-MRVPVSSYSA-N 0 0 179.219 1.531 10 10 ADCERN CN(Cc1ccccc1O)[S@@](C)=O 307219578 345899519 /nfs/dbraw/zinc/89/95/19/345899519.db2.gz HDFQGGMZVCHAMF-CYBMUJFWSA-N 0 0 199.275 1.118 10 10 ADCERN CN(Cc1ccccc1O)[S@](C)=O 307219581 345899563 /nfs/dbraw/zinc/89/95/63/345899563.db2.gz HDFQGGMZVCHAMF-ZDUSSCGKSA-N 0 0 199.275 1.118 10 10 ADCERN CS(C)(=O)=NCc1ccc(N)cc1 307266261 345935514 /nfs/dbraw/zinc/93/55/14/345935514.db2.gz ZSAASZHRCNBDMY-UHFFFAOYSA-N 0 0 198.291 1.496 10 10 ADCERN Cc1ccc([C@H]2CC[NH2+]2)c([O-])c1F 307275052 345940703 /nfs/dbraw/zinc/94/07/03/345940703.db2.gz PTMCSPOBGGYTKX-MRVPVSSYSA-N 0 0 181.210 1.874 10 10 ADCERN Oc1ccc(CN2CCC2)cc1O 307402894 346020690 /nfs/dbraw/zinc/02/06/90/346020690.db2.gz IRDKLXQJEPAWND-UHFFFAOYSA-N 0 0 179.219 1.304 10 10 ADCERN C[C@H](O)[C@@H](C)Nc1c(N)cccc1F 307603666 346141251 /nfs/dbraw/zinc/14/12/51/346141251.db2.gz UGOZKTZRTQJKKX-RQJHMYQMSA-N 0 0 198.241 1.589 10 10 ADCERN C[C@H](O)[C@H](C)Nc1c(N)cccc1F 307603663 346141373 /nfs/dbraw/zinc/14/13/73/346141373.db2.gz UGOZKTZRTQJKKX-BQBZGAKWSA-N 0 0 198.241 1.589 10 10 ADCERN C[C@@H](O)[C@@H](C)Nc1c(N)cccc1F 307603665 346141391 /nfs/dbraw/zinc/14/13/91/346141391.db2.gz UGOZKTZRTQJKKX-RNFRBKRXSA-N 0 0 198.241 1.589 10 10 ADCERN Nc1ccc(NC(=O)NCCF)cc1 307676395 346177453 /nfs/dbraw/zinc/17/74/53/346177453.db2.gz HFMPGPOZFVNKCB-UHFFFAOYSA-N 0 0 197.213 1.360 10 10 ADCERN CCC[C@H](NO)c1ccc(O)c(O)c1 308370769 346293788 /nfs/dbraw/zinc/29/37/88/346293788.db2.gz YLSCRNSYOBYADO-QMMMGPOBSA-N 0 0 197.234 1.918 10 10 ADCERN CCC[C@@H](NO)c1ccc(O)cc1O 308369888 346293799 /nfs/dbraw/zinc/29/37/99/346293799.db2.gz AGKHNJWZPJRSBP-SECBINFHSA-N 0 0 197.234 1.918 10 10 ADCERN CC[C@H](NO)c1cccc(OC)c1O 308370757 346293871 /nfs/dbraw/zinc/29/38/71/346293871.db2.gz YKPCFVAUJDBLTR-QMMMGPOBSA-N 0 0 197.234 1.831 10 10 ADCERN CCC[C@H](NO)c1ccc(O)cc1O 308369890 346293996 /nfs/dbraw/zinc/29/39/96/346293996.db2.gz AGKHNJWZPJRSBP-VIFPVBQESA-N 0 0 197.234 1.918 10 10 ADCERN C/C=C\C(=O)NCc1ccc(N)cc1 308371690 346294094 /nfs/dbraw/zinc/29/40/94/346294094.db2.gz BDEIQXFCSSCFAL-IHWYPQMZSA-N 0 0 190.246 1.461 10 10 ADCERN CCC[C@@H](NO)c1ccc(O)c(O)c1 308382926 346295392 /nfs/dbraw/zinc/29/53/92/346295392.db2.gz YLSCRNSYOBYADO-MRVPVSSYSA-N 0 0 197.234 1.918 10 10 ADCERN Cc1ccc([C@@H](CCO)NO)c(O)c1 308570677 346312955 /nfs/dbraw/zinc/31/29/55/346312955.db2.gz DTMRXJFNWMMOKT-SECBINFHSA-N 0 0 197.234 1.103 10 10 ADCERN Cc1ccc([C@H](CCO)NO)c(O)c1 308570678 346313083 /nfs/dbraw/zinc/31/30/83/346313083.db2.gz DTMRXJFNWMMOKT-VIFPVBQESA-N 0 0 197.234 1.103 10 10 ADCERN CCC[C@H](CO)Nc1ccccc1N 308605215 346315132 /nfs/dbraw/zinc/31/51/32/346315132.db2.gz WGKVQRGLYUSAIB-SECBINFHSA-N 0 0 194.278 1.842 10 10 ADCERN CCOc1cccc([C@@H](C)NO)c1O 308604373 346315336 /nfs/dbraw/zinc/31/53/36/346315336.db2.gz VWIPZDGPWLFBPJ-SSDOTTSWSA-N 0 0 197.234 1.831 10 10 ADCERN Nc1ccc(N2CC(CF)C2)cc1 409430252 346690327 /nfs/dbraw/zinc/69/03/27/346690327.db2.gz QEJDFKRRSLVYFS-UHFFFAOYSA-N 0 0 180.226 1.675 10 10 ADCERN Cn1ccn2nc(-c3cnccn3)cc12 409437436 346701192 /nfs/dbraw/zinc/70/11/92/346701192.db2.gz GTSXGTZYDLGKMH-UHFFFAOYSA-N 0 0 199.217 1.130 10 10 ADCERN Cn1ccn2ncc(CN=[N+]=[N-])c12 409438454 346702419 /nfs/dbraw/zinc/70/24/19/346702419.db2.gz MXQWYVBONHJEPZ-UHFFFAOYSA-N 0 0 176.183 1.483 10 10 ADCERN CCn1ccn2ncc(CN=[N+]=[N-])c12 409438787 346702486 /nfs/dbraw/zinc/70/24/86/346702486.db2.gz OTVOLTJRIIUMSG-UHFFFAOYSA-N 0 0 190.210 1.966 10 10 ADCERN [N-]=[N+]=NCCc1[nH]nc2c1COCC2 409438920 346703374 /nfs/dbraw/zinc/70/33/74/346703374.db2.gz NADXHWGRSFDXGS-UHFFFAOYSA-N 0 0 193.210 1.335 10 10 ADCERN [N-]=[N+]=NCCc1[nH]nc2c1CCC2 409439948 346704323 /nfs/dbraw/zinc/70/43/23/346704323.db2.gz QYJWLSIMBDFNLQ-UHFFFAOYSA-N 0 0 177.211 1.751 10 10 ADCERN Cc1[nH]n2ccnc2c1CN=[N+]=[N-] 409440082 346704442 /nfs/dbraw/zinc/70/44/42/346704442.db2.gz VRLVUCHRBLYGTC-UHFFFAOYSA-N 0 0 176.183 1.781 10 10 ADCERN Cn1ccn2nc(-c3cccnc3)cc12 409440087 346704451 /nfs/dbraw/zinc/70/44/51/346704451.db2.gz VSAXKFSFKNADSM-UHFFFAOYSA-N 0 0 198.229 1.735 10 10 ADCERN Cc1nn2ccn(C)c2c1CN=[N+]=[N-] 409440845 346705494 /nfs/dbraw/zinc/70/54/94/346705494.db2.gz ZXRRCOAPYNDAKQ-UHFFFAOYSA-N 0 0 190.210 1.792 10 10 ADCERN CCc1n[nH]cc1CN=[N+]=[N-] 409441077 346706014 /nfs/dbraw/zinc/70/60/14/346706014.db2.gz QAVQUFGZOUKBSP-UHFFFAOYSA-N 0 0 151.173 1.782 10 10 ADCERN Cc1n[nH]cc1CN=[N+]=[N-] 409441701 346706923 /nfs/dbraw/zinc/70/69/23/346706923.db2.gz SSHKCFSUMFOYCL-UHFFFAOYSA-N 0 0 137.146 1.528 10 10 ADCERN CCC(=O)Nc1ccc(O)c(O)c1O 584607784 346723930 /nfs/dbraw/zinc/72/39/30/346723930.db2.gz DRTYUBMOHWEKRG-UHFFFAOYSA-N 0 0 197.190 1.152 10 10 ADCERN Cn1nccc1/N=N/c1ccnn1C 584609227 346725109 /nfs/dbraw/zinc/72/51/09/346725109.db2.gz ALZZFCZWWFQIOA-VAWYXSNFSA-N 0 0 190.210 1.569 10 10 ADCERN CC(C)(O)C(=O)Cc1ccc(N)cc1 584613342 346728667 /nfs/dbraw/zinc/72/86/67/346728667.db2.gz JLHBFTNULYMVKB-UHFFFAOYSA-N 0 0 193.246 1.151 10 10 ADCERN CC(C)(O)C(=O)C(=O)c1ccccc1 584632686 346736406 /nfs/dbraw/zinc/73/64/06/346736406.db2.gz RPXYSXVJYGVIOW-UHFFFAOYSA-N 0 0 192.214 1.209 10 10 ADCERN CC(N)=C1C(=O)c2ccccc2C1=O 584656947 346743312 /nfs/dbraw/zinc/74/33/12/346743312.db2.gz LELSVQBAYKKETK-UHFFFAOYSA-N 0 0 187.198 1.721 10 10 ADCERN CC(=O)[C@H]1CNc2ccccc2N1 616680870 347167198 /nfs/dbraw/zinc/16/71/98/347167198.db2.gz QCXVVNXESMKWSG-SNVBAGLBSA-N 0 0 176.219 1.482 10 10 ADCERN CO[C@H]1CNc2ccccc2N1 616681233 347167271 /nfs/dbraw/zinc/16/72/71/347167271.db2.gz UEABBIAPSWGQMB-VIFPVBQESA-N 0 0 164.208 1.497 10 10 ADCERN F[C@H]1CNc2ccccc2N1 616681579 347167466 /nfs/dbraw/zinc/16/74/66/347167466.db2.gz YYGLDRVMROXFJP-MRVPVSSYSA-N 0 0 152.172 1.820 10 10 ADCERN F[C@@H]1CNc2ccccc2N1 616691285 347168798 /nfs/dbraw/zinc/16/87/98/347168798.db2.gz YYGLDRVMROXFJP-QMMMGPOBSA-N 0 0 152.172 1.820 10 10 ADCERN CO[C@@H]1CNc2ccccc2N1 616690856 347168873 /nfs/dbraw/zinc/16/88/73/347168873.db2.gz UEABBIAPSWGQMB-SECBINFHSA-N 0 0 164.208 1.497 10 10 ADCERN CC(=O)[C@@H]1CNc2ccccc2N1 616690560 347168883 /nfs/dbraw/zinc/16/88/83/347168883.db2.gz QCXVVNXESMKWSG-JTQLQIEISA-N 0 0 176.219 1.482 10 10 ADCERN CN/N=N/c1ccc(C(=O)OC)cc1 5132991 351338631 /nfs/dbraw/zinc/33/86/31/351338631.db2.gz UZLUKIHZUPRHFG-UHFFFAOYSA-N 0 0 193.206 1.691 10 10 ADCERN OCCCc1ccc(O)c(O)c1 13108132 351367692 /nfs/dbraw/zinc/36/76/92/351367692.db2.gz DPTPQXXDBLPEOP-UHFFFAOYSA-N 0 0 168.192 1.023 10 10 ADCERN C[C@@H](O)c1ccc(O)c(O)c1 13340450 351368453 /nfs/dbraw/zinc/36/84/53/351368453.db2.gz LOXKYYNKSCBYLB-RXMQYKEDSA-N 0 0 154.165 1.151 10 10 ADCERN CC(=O)Nc1cccc(O)c1O 13836634 351372610 /nfs/dbraw/zinc/37/26/10/351372610.db2.gz KSBUQEFHSPPNDB-UHFFFAOYSA-N 0 0 167.164 1.056 10 10 ADCERN Oc1ccc2cc[nH]c2c1O 14517151 351373332 /nfs/dbraw/zinc/37/33/32/351373332.db2.gz NLCITBUDQXHLLX-UHFFFAOYSA-N 0 0 149.149 1.579 10 10 ADCERN OCc1cc(O)c(O)c(Cl)c1 21951541 351408498 /nfs/dbraw/zinc/40/84/98/351408498.db2.gz KOJWRBCRDKOJEY-UHFFFAOYSA-N 0 0 174.583 1.244 10 10 ADCERN Oc1ccc2c(c1O)OCC2 21985855 351409966 /nfs/dbraw/zinc/40/99/66/351409966.db2.gz QYEVTADDYREVHU-UHFFFAOYSA-N 0 0 152.149 1.033 10 10 ADCERN O=c1ccc2ccc[nH]c-2c1O 31776954 351423543 /nfs/dbraw/zinc/42/35/43/351423543.db2.gz JNBOBSUYSOOVGS-UHFFFAOYSA-N 0 0 161.160 1.646 10 10 ADCERN Oc1cc2[nH]cc(O)c2cc1O 33961468 351433487 /nfs/dbraw/zinc/43/34/87/351433487.db2.gz TYTJJQZBTLMGRT-UHFFFAOYSA-N 0 0 165.148 1.285 10 10 ADCERN CCOc1ccc(C(=O)C(C)=O)cc1 33952513 351434166 /nfs/dbraw/zinc/43/41/66/351434166.db2.gz SETGTABDCSJQPU-UHFFFAOYSA-N 0 0 192.214 1.857 10 10 ADCERN Oc1ccccc1CNc1cn[nH]c1 35763987 351454295 /nfs/dbraw/zinc/45/42/95/351454295.db2.gz APDOISKMLBZTOG-UHFFFAOYSA-N 0 0 189.218 1.727 10 10 ADCERN S=Cc1nc2ccccc2[nH]1 36381075 351456611 /nfs/dbraw/zinc/45/66/11/351456611.db2.gz HJWCNLGNSTYVOA-UHFFFAOYSA-N 0 0 162.217 1.911 10 10 ADCERN O=c1ccc2[nH]cc[nH]c=2c1=O 39134315 351495663 /nfs/dbraw/zinc/49/56/63/351495663.db2.gz IEINSIHCCWSJFT-UHFFFAOYSA-N 0 0 162.148 1.041 10 10 ADCERN [N-]=[N+]=NCC1(CN=[N+]=[N-])COC1 39274669 351500314 /nfs/dbraw/zinc/50/03/14/351500314.db2.gz GOPVUFFWLXPUBM-UHFFFAOYSA-N 0 0 168.160 1.624 10 10 ADCERN [O-]c1cc(F)ccc1[C@@H]1CCC[NH2+]1 40442617 351506876 /nfs/dbraw/zinc/50/68/76/351506876.db2.gz PEZJKCWHWWFRTL-VIFPVBQESA-N 0 0 181.210 1.956 10 10 ADCERN c1csc(SC[C@@H]2CO2)n1 40676976 351509366 /nfs/dbraw/zinc/50/93/66/351509366.db2.gz ALSVMYIXQWIKDB-YFKPBYRVSA-N 0 0 173.262 1.634 10 10 ADCERN Oc1ccc2[nH]ccc2c1O 45793157 351543422 /nfs/dbraw/zinc/54/34/22/351543422.db2.gz RTTHZDANMGTYSE-UHFFFAOYSA-N 0 0 149.149 1.579 10 10 ADCERN [O-]c1cc(F)ccc1[C@H]1CCC[NH2+]1 72201545 351615898 /nfs/dbraw/zinc/61/58/98/351615898.db2.gz PEZJKCWHWWFRTL-SECBINFHSA-N 0 0 181.210 1.956 10 10 ADCERN O=NC1C(=O)c2ccccc2C1=O 100070015 351689196 /nfs/dbraw/zinc/68/91/96/351689196.db2.gz ZQQVLLUALVAKKD-UHFFFAOYSA-N 0 0 175.143 1.201 10 10 ADCERN S=c1cc[nH]cc1 100096738 351690204 /nfs/dbraw/zinc/69/02/04/351690204.db2.gz OWEKKVZCXWKHAO-UHFFFAOYSA-N 0 0 111.169 1.345 10 10 ADCERN S=C1CNc2ccccc21 100210009 351692380 /nfs/dbraw/zinc/69/23/80/351692380.db2.gz CUDMRWMDSHMHAW-UHFFFAOYSA-N 0 0 149.218 1.830 10 10 ADCERN C[C@H](NO)c1c(O)cccc1O 235512223 351816367 /nfs/dbraw/zinc/81/63/67/351816367.db2.gz GDBXLILJZMHGAC-YFKPBYRVSA-N 0 0 169.180 1.138 10 10 ADCERN C[C@@H](NO)c1ccc(O)c(O)c1 238409874 351821377 /nfs/dbraw/zinc/82/13/77/351821377.db2.gz MDCAPXRVCAUMEZ-RXMQYKEDSA-N 0 0 169.180 1.138 10 10 ADCERN CN(C)c1ccc2c(c1)CCO2 259653027 351877726 /nfs/dbraw/zinc/87/77/26/351877726.db2.gz DNYURQUSSGILEX-UHFFFAOYSA-N 0 0 163.220 1.688 10 10 ADCERN COC(=O)[C@H]1CNc2ccccc2N1 261222762 351890356 /nfs/dbraw/zinc/89/03/56/351890356.db2.gz OHGCFYZAUISTCC-SECBINFHSA-N 0 0 192.218 1.066 10 10 ADCERN COC(=O)[C@@H]1CNc2ccccc2N1 261222764 351890522 /nfs/dbraw/zinc/89/05/22/351890522.db2.gz OHGCFYZAUISTCC-VIFPVBQESA-N 0 0 192.218 1.066 10 10 ADCERN [N-]=[N+]=NCc1cc[nH]n1 575460678 352244566 /nfs/dbraw/zinc/24/45/66/352244566.db2.gz VDNHSFFREUCTBV-UHFFFAOYSA-N 0 0 123.119 1.220 10 10 ADCERN N=[N+]1O[N-]c2ccccc21 575329271 352197430 /nfs/dbraw/zinc/19/74/30/352197430.db2.gz MLFGGHWTJMXDAM-UHFFFAOYSA-N 0 0 136.134 1.634 10 10 ADCERN C1=CCN(c2ccc3c(c2)OCO3)C1 575433823 352201296 /nfs/dbraw/zinc/20/12/96/352201296.db2.gz MABANKZZIMQSLQ-UHFFFAOYSA-N 0 0 189.214 1.792 10 10 ADCERN [NH3+][C@@H](CCF)c1cccc(F)c1[O-] 575439695 352203959 /nfs/dbraw/zinc/20/39/59/352203959.db2.gz UQRNIBMAUVOTBH-QMMMGPOBSA-N 0 0 187.189 1.891 10 10 ADCERN [NH3+][C@H](CCF)c1cccc(F)c1[O-] 575439149 352204008 /nfs/dbraw/zinc/20/40/08/352204008.db2.gz UQRNIBMAUVOTBH-MRVPVSSYSA-N 0 0 187.189 1.891 10 10 ADCERN COCC1=CC(=O)CS1 575449546 352208611 /nfs/dbraw/zinc/20/86/11/352208611.db2.gz YABFPYNQLKHDGR-UHFFFAOYSA-N 0 0 144.195 1.600 10 10 ADCERN Nc1ccc(NC2CSC2)cc1 575456802 352231834 /nfs/dbraw/zinc/23/18/34/352231834.db2.gz NNOWWJOZNNQWDX-UHFFFAOYSA-N 0 0 180.276 1.796 10 10 ADCERN Cc1cc(=O)[nH]c(CN=[N+]=[N-])n1 575462089 352250256 /nfs/dbraw/zinc/25/02/56/352250256.db2.gz ZXUYFOOXQJNQRS-UHFFFAOYSA-N 0 0 165.156 1.301 10 10 ADCERN CN(C#N)Cc1ccccc1O 575462793 352253132 /nfs/dbraw/zinc/25/31/32/352253132.db2.gz ALXUJKHHYQLIGH-UHFFFAOYSA-N 0 0 162.192 1.305 10 10 ADCERN O=C1CC[C@H](C2CCC2)CC1=O 575512888 352475154 /nfs/dbraw/zinc/47/51/54/352475154.db2.gz UUHCVIIRKPXUSW-QMMMGPOBSA-N 0 0 166.220 1.725 10 10 ADCERN O=C1CC[C@@H](C2CCC2)CC1=O 575512885 352475357 /nfs/dbraw/zinc/47/53/57/352475357.db2.gz UUHCVIIRKPXUSW-MRVPVSSYSA-N 0 0 166.220 1.725 10 10 ADCERN O=C1CCC2(CC2)CC1=O 575513031 352475872 /nfs/dbraw/zinc/47/58/72/352475872.db2.gz XHBJSMKOLFTHGW-UHFFFAOYSA-N 0 0 138.166 1.089 10 10 ADCERN Nc1ccc(N2CC[C@H]3C[C@H]32)cc1 575537927 352592180 /nfs/dbraw/zinc/59/21/80/352592180.db2.gz JEJBTIPWINZWAL-GZMMTYOYSA-N 0 0 174.247 1.867 10 10 ADCERN Nc1ccc(N2CC[C@@H]3C[C@@H]32)cc1 575537928 352592262 /nfs/dbraw/zinc/59/22/62/352592262.db2.gz JEJBTIPWINZWAL-KCJUWKMLSA-N 0 0 174.247 1.867 10 10 ADCERN C[C@H](c1ccccc1O)N(C)C#N 575558383 352668342 /nfs/dbraw/zinc/66/83/42/352668342.db2.gz PJRWSAKFTDUSMG-MRVPVSSYSA-N 0 0 176.219 1.866 10 10 ADCERN C[C@@H](c1ccccc1O)N(C)C#N 575558384 352668411 /nfs/dbraw/zinc/66/84/11/352668411.db2.gz PJRWSAKFTDUSMG-QMMMGPOBSA-N 0 0 176.219 1.866 10 10 ADCERN CN(C#N)c1ccc(N)cc1 575559993 352674441 /nfs/dbraw/zinc/67/44/41/352674441.db2.gz ZTJWISNEELEMRM-UHFFFAOYSA-N 0 0 147.181 1.186 10 10 ADCERN Nc1ccc(O[C@@H]2CC[C@H]2O)cc1 575593286 352842268 /nfs/dbraw/zinc/84/22/68/352842268.db2.gz AAGXJWZZEQUFPS-NXEZZACHSA-N 0 0 179.219 1.171 10 10 ADCERN Nc1ccc(O[C@H]2CC[C@H]2O)cc1 575593289 352842739 /nfs/dbraw/zinc/84/27/39/352842739.db2.gz AAGXJWZZEQUFPS-ZJUUUORDSA-N 0 0 179.219 1.171 10 10 ADCERN Nc1ccc(O[C@@H]2CC[C@@H]2O)cc1 575593288 352842785 /nfs/dbraw/zinc/84/27/85/352842785.db2.gz AAGXJWZZEQUFPS-VHSXEESVSA-N 0 0 179.219 1.171 10 10 ADCERN [NH3+]Cc1cc(C=O)cc(Cl)c1[O-] 575602184 352865720 /nfs/dbraw/zinc/86/57/20/352865720.db2.gz LJCQNVUTJCSXGQ-UHFFFAOYSA-N 0 0 185.610 1.317 10 10 ADCERN CC(=O)C(=O)c1sccc1C 165476394 371677788 /nfs/dbraw/zinc/67/77/88/371677788.db2.gz OWGWTASOVFXVBN-UHFFFAOYSA-N 0 0 168.217 1.828 10 10 ADCERN Cc1c[nH]nc1CN=[N+]=[N-] 521398927 375539093 /nfs/dbraw/zinc/53/90/93/375539093.db2.gz XALPOODGKCSHIJ-UHFFFAOYSA-N 0 0 137.146 1.528 10 10 ADCERN N#[N+][N-]S(=O)(=O)c1cccs1 15785176 409314443 /nfs/dbraw/zinc/31/44/43/409314443.db2.gz MNNCYDMLAZRMQX-UHFFFAOYSA-N 0 0 189.221 1.747 10 10 ADCERN CC(=O)[C@@H]([NH3+])c1ccc(F)cc1[O-] 104675049 573168144 /nfs/dbraw/zinc/16/81/44/573168144.db2.gz NBKFTYZXEMDFEX-SECBINFHSA-N 0 0 183.182 1.120 10 10 ADCERN OCc1ccc(Cl)c(O)c1O 257966088 573199810 /nfs/dbraw/zinc/19/98/10/573199810.db2.gz HSFQUBWGHJPZJJ-UHFFFAOYSA-N 0 0 174.583 1.244 10 10 ADCERN OCc1c(Cl)ccc(O)c1O 257969800 573203003 /nfs/dbraw/zinc/20/30/03/573203003.db2.gz IBYMBSBTNUDFGL-UHFFFAOYSA-N 0 0 174.583 1.244 10 10 ADCERN Nc1ccc(Cn2ccoc2=O)cc1 257969828 573203109 /nfs/dbraw/zinc/20/31/09/573203109.db2.gz IDBKHQILULLSEP-UHFFFAOYSA-N 0 0 190.202 1.072 10 10 ADCERN [O-]c1c(O)ccc(F)c1[C@H]1CCC[NH2+]1 257969041 573203301 /nfs/dbraw/zinc/20/33/01/573203301.db2.gz CQPDTJFVZPRIJC-SSDOTTSWSA-N 0 0 197.209 1.661 10 10 ADCERN CN(C)c1ccc(C(N)C=O)cc1 238311408 573203457 /nfs/dbraw/zinc/20/34/57/573203457.db2.gz NLTSKBGHUPSXBH-YFHOEESVSA-N 0 0 178.235 1.568 10 10 ADCERN Cc1cc([C@H](C)O)cc(O)c1O 257964491 573208760 /nfs/dbraw/zinc/20/87/60/573208760.db2.gz HHEQRTDXRGAGDA-LURJTMIESA-N 0 0 168.192 1.460 10 10 ADCERN CC(C)c1cccc(CNO)c1O 257972743 573213279 /nfs/dbraw/zinc/21/32/79/573213279.db2.gz IOSCHVADLPOWQP-UHFFFAOYSA-N 0 0 181.235 1.994 10 10 ADCERN Cc1cc(F)cc(CNO)c1O 257972641 573213299 /nfs/dbraw/zinc/21/32/99/573213299.db2.gz IMEJYTLCRTYMFA-UHFFFAOYSA-N 0 0 171.171 1.319 10 10 ADCERN OCCc1ccc(Cl)c(O)c1O 257972815 573213321 /nfs/dbraw/zinc/21/33/21/573213321.db2.gz CZQRJPOGBMCEES-UHFFFAOYSA-N 0 0 188.610 1.286 10 10 ADCERN Cc1ccc(O)c(O)c1N(C)C 238306887 573212721 /nfs/dbraw/zinc/21/27/21/573212721.db2.gz HAZUJRXAZQUJHI-UHFFFAOYSA-N 0 0 167.208 1.472 10 10 ADCERN CC[C@H]([NH3+])c1cc(OC)c(O)cc1O 238314160 573224903 /nfs/dbraw/zinc/22/49/03/573224903.db2.gz JXYSVZCNTNDCCM-ZETCQYMHSA-N 0 0 197.234 1.516 10 10 ADCERN CC[C@H]([NH3+])c1c(O)ccc(F)c1[O-] 238309366 573225137 /nfs/dbraw/zinc/22/51/37/573225137.db2.gz DBLNCHMUTOIHSJ-LURJTMIESA-N 0 0 185.198 1.647 10 10 ADCERN CC[NH2+]Cc1ccc(C(=O)[O-])cc1O 258239489 573225769 /nfs/dbraw/zinc/22/57/69/573225769.db2.gz ZNGQPJAJGJUNGK-UHFFFAOYSA-N 0 0 195.218 1.200 10 10 ADCERN C[C@H]([NH3+])c1cccc(CC(=O)[O-])c1O 211604095 573239672 /nfs/dbraw/zinc/23/96/72/573239672.db2.gz NKCUHRZXPZVZEU-LURJTMIESA-N 0 0 195.218 1.039 10 10 ADCERN C[C@H](O)c1cccc(O)c1O 116129630 573247410 /nfs/dbraw/zinc/24/74/10/573247410.db2.gz NDDFBEOUDFSIHZ-YFKPBYRVSA-N 0 0 154.165 1.151 10 10 ADCERN ONCc1cc(Cl)ccc1O 82868167 573247777 /nfs/dbraw/zinc/24/77/77/573247777.db2.gz MNJYHRKUEGVPJH-UHFFFAOYSA-N 0 0 173.599 1.524 10 10 ADCERN CC[C@@H](C(N)=O)c1cccc(O)c1O 238318187 573251582 /nfs/dbraw/zinc/25/15/82/573251582.db2.gz QWIMBUAZLGLIRO-ZCFIWIBFSA-N 0 0 195.218 1.077 10 10 ADCERN CN(C)C(=S)N=[N+]=[N-] 238318237 573251819 /nfs/dbraw/zinc/25/18/19/573251819.db2.gz OSHPILXATQSENI-UHFFFAOYSA-N 0 0 130.176 1.143 10 10 ADCERN Cc1cc(C2(O)CC2)c(F)c(O)c1O 257986968 573271423 /nfs/dbraw/zinc/27/14/23/573271423.db2.gz FEEKABKKMPJTJM-UHFFFAOYSA-N 0 0 198.193 1.527 10 10 ADCERN CONCc1cc(F)c(C)cc1O 257984747 573272131 /nfs/dbraw/zinc/27/21/31/573272131.db2.gz FANYEFPYJOAKJM-UHFFFAOYSA-N 0 0 185.198 1.491 10 10 ADCERN C[NH2+][C@H](C)c1c(F)ccc(F)c1[O-] 238328838 573272297 /nfs/dbraw/zinc/27/22/97/573272297.db2.gz MIPZBTXQYCIVRL-RXMQYKEDSA-N 0 0 187.189 1.951 10 10 ADCERN C[NH2+][C@@H](C)c1ccc(F)c(F)c1[O-] 238330205 573273399 /nfs/dbraw/zinc/27/33/99/573273399.db2.gz QHEFLFUXRWRAAM-YFKPBYRVSA-N 0 0 187.189 1.951 10 10 ADCERN OCCCc1ccc(O)c(O)c1F 257989303 573273697 /nfs/dbraw/zinc/27/36/97/573273697.db2.gz FJFBJYUXAVZRFL-UHFFFAOYSA-N 0 0 186.182 1.162 10 10 ADCERN C[C@@H](CO)c1ccc(O)c(O)c1F 257986973 573274382 /nfs/dbraw/zinc/27/43/82/573274382.db2.gz FEKTZXNVUSVAJN-YFKPBYRVSA-N 0 0 186.182 1.333 10 10 ADCERN CC(C)C(=O)C(=O)Cc1ccccn1 258621548 573295806 /nfs/dbraw/zinc/29/58/06/573295806.db2.gz QENIXWBIEODJKR-UHFFFAOYSA-N 0 0 191.230 1.418 10 10 ADCERN CC(=O)Cc1c(F)ccc(O)c1O 257998877 573298260 /nfs/dbraw/zinc/29/82/60/573298260.db2.gz GEWFJQHQUJIHPM-UHFFFAOYSA-N 0 0 184.166 1.368 10 10 ADCERN CC(=O)Cc1cc(O)c(O)c(C)c1C 257998890 573298983 /nfs/dbraw/zinc/29/89/83/573298983.db2.gz GFCHESMKEHTQBB-UHFFFAOYSA-N 0 0 194.230 1.846 10 10 ADCERN ONCc1ccc(Cl)c(O)c1O 258001448 573303339 /nfs/dbraw/zinc/30/33/39/573303339.db2.gz GPHPUYHFXWUMBT-UHFFFAOYSA-N 0 0 189.598 1.230 10 10 ADCERN CONCc1cc(OC)c(C)cc1O 258001195 573314678 /nfs/dbraw/zinc/31/46/78/573314678.db2.gz GJRIKTXMRNPFBR-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN COc1ccc(N(C)C)c(CON)c1 258003854 573325141 /nfs/dbraw/zinc/32/51/41/573325141.db2.gz GTVPBKGNVITJRT-UHFFFAOYSA-N 0 0 196.250 1.152 10 10 ADCERN CC(=O)N[C@@H](C)Cc1ccc(N)cc1 197319383 573327024 /nfs/dbraw/zinc/32/70/24/573327024.db2.gz UASDCAVAMPFSRT-QMMMGPOBSA-N 0 0 192.262 1.336 10 10 ADCERN C[C@H](O)c1c(F)ccc(O)c1O 258002714 573329485 /nfs/dbraw/zinc/32/94/85/573329485.db2.gz MBMJRULMPOZFJW-BYPYZUCNSA-N 0 0 172.155 1.290 10 10 ADCERN CN(C)/N=N/c1ccsc1C(N)=O 117295599 573331518 /nfs/dbraw/zinc/33/15/18/573331518.db2.gz JEKTZIPLXIBRFH-MDZDMXLPSA-N 0 0 198.251 1.407 10 10 ADCERN CN(C)/N=N/c1cscc1C(N)=O 117291321 573331844 /nfs/dbraw/zinc/33/18/44/573331844.db2.gz LFITZROYUAUXCO-MDZDMXLPSA-N 0 0 198.251 1.407 10 10 ADCERN COc1cccc(/N=N/C(N)=O)c1 238358412 573334436 /nfs/dbraw/zinc/33/44/36/573334436.db2.gz VZBWKRFWDOVWMS-ZHACJKMWSA-N 0 0 179.179 1.858 10 10 ADCERN OC[C@@H]1Cc2cc3c(cc21)OCO3 143503663 573334735 /nfs/dbraw/zinc/33/47/35/573334735.db2.gz BJHKHVOXBORTAY-ZETCQYMHSA-N 0 0 178.187 1.047 10 10 ADCERN C[NH2+][C@@H](CO)c1c(C)ccc(F)c1[O-] 238354494 573338323 /nfs/dbraw/zinc/33/83/23/573338323.db2.gz APAPJEIWRMBLCZ-QMMMGPOBSA-N 0 0 199.225 1.093 10 10 ADCERN CC(C)C1CC(=O)C(=O)C1 107115551 573347290 /nfs/dbraw/zinc/34/72/90/573347290.db2.gz SUYBTHWHDMFRNV-UHFFFAOYSA-N 0 0 140.182 1.191 10 10 ADCERN CC(=O)CCOc1ccc(N)cc1 74526598 573348009 /nfs/dbraw/zinc/34/80/09/573348009.db2.gz HOLXDUWCWUTUGD-UHFFFAOYSA-N 0 0 179.219 1.627 10 10 ADCERN CN(CC(C)(C)O)c1ccc(N)cc1 86273670 573348293 /nfs/dbraw/zinc/34/82/93/573348293.db2.gz CJOZACIZGJPKBO-UHFFFAOYSA-N 0 0 194.278 1.476 10 10 ADCERN COC[C@H]([NH3+])c1cc([S-])ccc1O 238360710 573366057 /nfs/dbraw/zinc/36/60/57/573366057.db2.gz MWQOAHMROBXFHZ-QMMMGPOBSA-N 0 0 199.275 1.327 10 10 ADCERN CC(=O)c1c(O)c(O)cc2cc[nH]c12 107134846 573371096 /nfs/dbraw/zinc/37/10/96/573371096.db2.gz BGPBYWYWXIVQPM-UHFFFAOYSA-N 0 0 191.186 1.782 10 10 ADCERN CC(=O)N[C@H](C)c1cc(C)ccc1O 238372937 573379253 /nfs/dbraw/zinc/37/92/53/573379253.db2.gz JLCLHFDRIIHLHE-MRVPVSSYSA-N 0 0 193.246 1.898 10 10 ADCERN CC(=O)N[C@H](C)c1ccc(F)cc1O 238373024 573380155 /nfs/dbraw/zinc/38/01/55/573380155.db2.gz IKYHAUHIDVPLED-ZCFIWIBFSA-N 0 0 197.209 1.728 10 10 ADCERN C[C@H](O)CCOc1ccc(N)cc1 133421850 573396488 /nfs/dbraw/zinc/39/64/88/573396488.db2.gz JNWDBERFTHYKMK-QMMMGPOBSA-N 0 0 181.235 1.419 10 10 ADCERN COC[C@@H]([NH3+])c1ccc([S-])cc1O 238379946 573396564 /nfs/dbraw/zinc/39/65/64/573396564.db2.gz DPVAODFYUJVOOH-MRVPVSSYSA-N 0 0 199.275 1.327 10 10 ADCERN CC(C)(CO)Oc1ccc(N)cc1 118367028 573397059 /nfs/dbraw/zinc/39/70/59/573397059.db2.gz YBBNVKLMTYEWLL-UHFFFAOYSA-N 0 0 181.235 1.419 10 10 ADCERN CN1CCC(=O)[C@@H]1c1ccccc1O 107176376 573399005 /nfs/dbraw/zinc/39/90/05/573399005.db2.gz XBRFTYIOMDSWSH-NSHDSACASA-N 0 0 191.230 1.338 10 10 ADCERN C[C@H](O)CCOCc1ccc(N)cc1 133426050 573399782 /nfs/dbraw/zinc/39/97/82/573399782.db2.gz VQABKPIWWJJMOY-VIFPVBQESA-N 0 0 195.262 1.556 10 10 ADCERN CN1CCC(=O)[C@H]1c1ccccc1O 107176379 573399975 /nfs/dbraw/zinc/39/99/75/573399975.db2.gz XBRFTYIOMDSWSH-LLVKDONJSA-N 0 0 191.230 1.338 10 10 ADCERN Cc1cc([C@H](C)[NH3+])c([O-])c(F)c1F 211734997 573400028 /nfs/dbraw/zinc/40/00/28/573400028.db2.gz AQWSHVDNRKPEAW-YFKPBYRVSA-N 0 0 187.189 1.999 10 10 ADCERN CONCc1cc2c(cc1O)COC2 258019060 573417085 /nfs/dbraw/zinc/41/70/85/573417085.db2.gz HZFHUPYRZXVBED-UHFFFAOYSA-N 0 0 195.218 1.073 10 10 ADCERN CC(C)(O)c1cc(O)c(O)c(F)c1 258019142 573417172 /nfs/dbraw/zinc/41/71/72/573417172.db2.gz IAQFETWPXRBBIU-UHFFFAOYSA-N 0 0 186.182 1.464 10 10 ADCERN COc1cc(N=N)ccc1N 238385161 573421097 /nfs/dbraw/zinc/42/10/97/573421097.db2.gz QRAWRFWZWMPBGW-UHFFFAOYSA-N 0 0 151.169 1.940 10 10 ADCERN COc1c(C)cc(CNO)c(O)c1C 214882547 573420447 /nfs/dbraw/zinc/42/04/47/573420447.db2.gz TWBASULMWLXHHX-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN CC(=O)Cc1ccc(O)c(O)c1F 258024689 573420575 /nfs/dbraw/zinc/42/05/75/573420575.db2.gz IMQQKLYWEIFNKT-UHFFFAOYSA-N 0 0 184.166 1.368 10 10 ADCERN CCc1cc(CNO)c(O)cc1OC 214882616 573421012 /nfs/dbraw/zinc/42/10/12/573421012.db2.gz NABWVHMUVDXDJJ-UHFFFAOYSA-N 0 0 197.234 1.442 10 10 ADCERN COc1c(C)cc(C)c(CNO)c1O 258024789 573424832 /nfs/dbraw/zinc/42/48/32/573424832.db2.gz IPAZYZCNTRVDEC-UHFFFAOYSA-N 0 0 197.234 1.496 10 10 ADCERN Cc1cc(CCCO)c(O)c(O)c1C 258027577 573427180 /nfs/dbraw/zinc/42/71/80/573427180.db2.gz IRCOJMXUHIIRGA-UHFFFAOYSA-N 0 0 196.246 1.640 10 10 ADCERN Oc1cc(C2(O)CC2)cc(F)c1O 258027733 573427536 /nfs/dbraw/zinc/42/75/36/573427536.db2.gz ITBSOTPIRLLUQM-UHFFFAOYSA-N 0 0 184.166 1.218 10 10 ADCERN C[C@@H]1CC(=O)C(=O)CC1(C)C 238406060 573446569 /nfs/dbraw/zinc/44/65/69/573446569.db2.gz OABDHONXORFDSY-ZCFIWIBFSA-N 0 0 154.209 1.581 10 10 ADCERN CONCc1ccc2c(c1)CCN2C 75068044 573473853 /nfs/dbraw/zinc/47/38/53/573473853.db2.gz STWHEZVSCKFQJX-UHFFFAOYSA-N 0 0 192.262 1.330 10 10 ADCERN CC(=O)C(=O)[C@H](C)c1ccccc1 238412002 573474075 /nfs/dbraw/zinc/47/40/75/573474075.db2.gz FRKWJCQTKDGQES-MRVPVSSYSA-N 0 0 176.215 1.948 10 10 ADCERN [NH3+]C1(c2c(F)ccc(O)c2O)CC1 258045152 573474643 /nfs/dbraw/zinc/47/46/43/573474643.db2.gz KCDALALXXAUYIX-UHFFFAOYSA-N 0 0 183.182 1.185 10 10 ADCERN [NH3+]CCCc1ccc(F)c(O)c1O 258045158 573475803 /nfs/dbraw/zinc/47/58/03/573475803.db2.gz KCIXUWHFUSVPKQ-UHFFFAOYSA-N 0 0 185.198 1.128 10 10 ADCERN CCC(=O)C(=O)Nc1ccc(N)cc1 223111555 573485873 /nfs/dbraw/zinc/48/58/73/573485873.db2.gz ZZQNPBLXKBPSIA-UHFFFAOYSA-N 0 0 192.218 1.186 10 10 ADCERN C[C@H](O)c1ccc(Cl)c(O)c1O 258047716 573499692 /nfs/dbraw/zinc/49/96/92/573499692.db2.gz KIQVNFYKCQZNCZ-BYPYZUCNSA-N 0 0 188.610 1.805 10 10 ADCERN C[C@H]([NH3+])c1cc(Cl)cc(N)c1O 238418280 573499816 /nfs/dbraw/zinc/49/98/16/573499816.db2.gz XAHZLSYMDNMBHX-BYPYZUCNSA-N 0 0 186.642 1.648 10 10 ADCERN [O-]c1cc(F)ccc1C[NH2+]C1CC1 258046968 573500850 /nfs/dbraw/zinc/50/08/50/573500850.db2.gz FCCGKOHPWQBNNY-UHFFFAOYSA-N 0 0 181.210 1.783 10 10 ADCERN C[C@@H]1CCc2ccc(O)c(O)c2O1 238417305 573501164 /nfs/dbraw/zinc/50/11/64/573501164.db2.gz POYGXRULYWSCOE-ZCFIWIBFSA-N 0 0 180.203 1.811 10 10 ADCERN C[C@H]([NH3+])c1cc(Cl)c(N)cc1O 238417917 573501267 /nfs/dbraw/zinc/50/12/67/573501267.db2.gz BPBYOWJEOXIABF-BYPYZUCNSA-N 0 0 186.642 1.648 10 10 ADCERN Oc1cc2c(cc1O)COC2 211876389 573508939 /nfs/dbraw/zinc/50/89/39/573508939.db2.gz DDSAPKDGZIVAEH-UHFFFAOYSA-N 0 0 152.149 1.128 10 10 ADCERN C[C@H](NC=O)c1ccccc1O 238435743 573546384 /nfs/dbraw/zinc/54/63/84/573546384.db2.gz DMPPOBSMJBCYNF-ZETCQYMHSA-N 0 0 165.192 1.199 10 10 ADCERN CC(C)ONCc1ccc(O)c(O)c1 393534807 573555220 /nfs/dbraw/zinc/55/52/20/573555220.db2.gz XLKRJBSKEOJLMC-UHFFFAOYSA-N 0 0 197.234 1.527 10 10 ADCERN O=CC1C(=O)N[C@@H]2c3occc3C[C@@H]12 308623284 573560308 /nfs/dbraw/zinc/56/03/08/573560308.db2.gz HNUHXEBIXDBIRX-OERSAZSNSA-N 0 0 191.186 1.065 10 10 ADCERN C[C@H]1C(=O)C(=O)CCC1(C)C 238432610 573566003 /nfs/dbraw/zinc/56/60/03/573566003.db2.gz UCTNXLGCANQHFI-LURJTMIESA-N 0 0 154.209 1.581 10 10 ADCERN COc1ccc(N2CC(C)C2)c(N)c1 86687508 573573700 /nfs/dbraw/zinc/57/37/00/573573700.db2.gz UHQXCDGJLIWBNG-UHFFFAOYSA-N 0 0 192.262 1.734 10 10 ADCERN [N-]=[N+]=N[C@@H](O)C(=O)c1ccccc1 224386611 573602334 /nfs/dbraw/zinc/60/23/34/573602334.db2.gz LPSOYPYPTNOCTI-QMMMGPOBSA-N 0 0 177.163 1.498 10 10 ADCERN Cc1cc(=O)[nH]c2ccc(O)c(O)c12 238447373 573607415 /nfs/dbraw/zinc/60/74/15/573607415.db2.gz MMVKKOIUPRKALH-UHFFFAOYSA-N 0 0 191.186 1.248 10 10 ADCERN O=Cc1c(Cl)ccc(O)c1O 257837011 573610126 /nfs/dbraw/zinc/61/01/26/573610126.db2.gz LEKCLMRWPULFMC-UHFFFAOYSA-N 0 0 172.567 1.564 10 10 ADCERN Oc1cc2c(cc1O)CC=CC2 75545295 573610338 /nfs/dbraw/zinc/61/03/38/573610338.db2.gz ICHVFNXPGPXCSB-UHFFFAOYSA-N 0 0 162.188 1.753 10 10 ADCERN C[C@H]1[C@@H]2CC[C@@]1(C)C(=O)C2=O 238452835 573622667 /nfs/dbraw/zinc/62/26/67/573622667.db2.gz VBDAMGPUSJIVAP-ATVXKPNKSA-N 0 0 152.193 1.191 10 10 ADCERN CSc1ccc(CNO)c(O)c1 258072777 573632303 /nfs/dbraw/zinc/63/23/03/573632303.db2.gz MJRIQWMWTDELKF-UHFFFAOYSA-N 0 0 185.248 1.593 10 10 ADCERN C[C@H](CO)c1cccc(O)c1O 258082433 573655945 /nfs/dbraw/zinc/65/59/45/573655945.db2.gz VWILQZJHTFJKAS-ZCFIWIBFSA-N 0 0 168.192 1.194 10 10 ADCERN CCOC(=O)C(Br)=C[O-] 144592546 573668665 /nfs/dbraw/zinc/66/86/65/573668665.db2.gz DPZFKDBCMCWFOE-ARJAWSKDSA-N 0 0 195.012 1.344 10 10 ADCERN Cc1cc(C[C@H](C)O)cc(O)c1O 258075643 573668789 /nfs/dbraw/zinc/66/87/89/573668789.db2.gz MOGZHZRFYQPRGU-ZETCQYMHSA-N 0 0 182.219 1.330 10 10 ADCERN CONCc1cc(CF)ccc1O 258090789 573679864 /nfs/dbraw/zinc/67/98/64/573679864.db2.gz NYVSMQHMRLUSIM-UHFFFAOYSA-N 0 0 185.198 1.513 10 10 ADCERN Cc1ccc(O)c2c1C(=O)[C@@H](C)C2=O 238468881 573679893 /nfs/dbraw/zinc/67/98/93/573679893.db2.gz MDAMCBSNTHSIHW-ZCFIWIBFSA-N 0 0 190.198 1.716 10 10 ADCERN COc1cc(F)cc(O)c1CNO 258093329 573686679 /nfs/dbraw/zinc/68/66/79/573686679.db2.gz OAXZISBXJKOLKI-UHFFFAOYSA-N 0 0 187.170 1.019 10 10 ADCERN CN(CCO)c1ccc2c(c1)CCO2 258878442 573686702 /nfs/dbraw/zinc/68/67/02/573686702.db2.gz BLJOTVCJAXXNPY-UHFFFAOYSA-N 0 0 193.246 1.050 10 10 ADCERN CN(C)c1cc(F)c(C[NH3+])cc1F 75844823 573706618 /nfs/dbraw/zinc/70/66/18/573706618.db2.gz AJHQSMMSHMQIRC-UHFFFAOYSA-N 0 0 186.205 1.490 10 10 ADCERN Cc1ccc(C2([NH3+])CCC2)c(O)c1O 258101003 573706690 /nfs/dbraw/zinc/70/66/90/573706690.db2.gz OURAUQZVOSNSDU-UHFFFAOYSA-N 0 0 193.246 1.744 10 10 ADCERN Cc1cc(O)c2c(c1)CC[C@H]2[NH3+] 238492891 573715109 /nfs/dbraw/zinc/71/51/09/573715109.db2.gz POXTWLFCRFZJDJ-MRVPVSSYSA-N 0 0 163.220 1.647 10 10 ADCERN Cc1cc(O)c2c(c1)OC[C@H]2[NH3+] 238492939 573715273 /nfs/dbraw/zinc/71/52/73/573715273.db2.gz XRTHIQQJKAMNPN-ZCFIWIBFSA-N 0 0 165.192 1.093 10 10 ADCERN Cc1ccc([C@](C)([NH3+])CO)c(O)c1C 238493322 573715333 /nfs/dbraw/zinc/71/53/33/573715333.db2.gz FBMRMRDMDLXHLF-LLVKDONJSA-N 0 0 195.262 1.175 10 10 ADCERN [NH3+]Cc1cc2oc(=O)sc2cc1[O-] 258110966 573731476 /nfs/dbraw/zinc/73/14/76/573731476.db2.gz PPSZNMIZHIICDD-UHFFFAOYSA-N 0 0 197.215 1.019 10 10 ADCERN Cc1cc(CCCO)cc(O)c1O 258111084 573731609 /nfs/dbraw/zinc/73/16/09/573731609.db2.gz PRHVBIANENBNSK-UHFFFAOYSA-N 0 0 182.219 1.331 10 10 ADCERN O=C1C[C@H]2CC=C(C1=O)C21CC1 211152638 573732258 /nfs/dbraw/zinc/73/22/58/573732258.db2.gz OSNCXFBKHTYFSZ-RQJHMYQMSA-N 0 0 162.188 1.111 10 10 ADCERN C[C@@]1(c2ccccc2O)CCC(=O)N1 257859198 573739001 /nfs/dbraw/zinc/73/90/01/573739001.db2.gz QPLSKCXZEWUBAP-NSHDSACASA-N 0 0 191.230 1.517 10 10 ADCERN C[C@@]12CC=CC[C@@H]1C(=O)C(=O)CC2 238502139 573750813 /nfs/dbraw/zinc/75/08/13/573750813.db2.gz RARFSVBUSMPZGO-KCJUWKMLSA-N 0 0 178.231 1.891 10 10 ADCERN O=C1NCC[C@@H](c2ccccc2O)N1 257867421 573755084 /nfs/dbraw/zinc/75/50/84/573755084.db2.gz SIZDEBUBOAVSCK-QMMMGPOBSA-N 0 0 192.218 1.136 10 10 ADCERN Cc1cc([C@@H](C)CO)c(O)c(O)c1C 258121219 573756342 /nfs/dbraw/zinc/75/63/42/573756342.db2.gz QRAFKVSOBMGPBX-ZETCQYMHSA-N 0 0 196.246 1.810 10 10 ADCERN O=C1NCC[C@H](c2ccccc2O)N1 257867416 573756984 /nfs/dbraw/zinc/75/69/84/573756984.db2.gz SIZDEBUBOAVSCK-MRVPVSSYSA-N 0 0 192.218 1.136 10 10 ADCERN NOCc1ccc(Cl)c(O)c1O 258126378 573773587 /nfs/dbraw/zinc/77/35/87/573773587.db2.gz QYKBSDUACFDRMF-UHFFFAOYSA-N 0 0 189.598 1.142 10 10 ADCERN CC1C=C(C(F)F)C(=O)NC1=O 238510286 573773851 /nfs/dbraw/zinc/77/38/51/573773851.db2.gz WPVLJYVRYKEAJV-UHFFFAOYSA-N 0 0 175.134 1.739 10 10 ADCERN CC(C)Oc1cccc(O)c1CNO 258126361 573773904 /nfs/dbraw/zinc/77/39/04/573773904.db2.gz QXSMUZWITRRUDZ-UHFFFAOYSA-N 0 0 197.234 1.658 10 10 ADCERN Cc1cc([C@H](C)O)c(O)c(O)c1C 258126539 573773992 /nfs/dbraw/zinc/77/39/92/573773992.db2.gz RDDHWUUQVYJQMA-ZETCQYMHSA-N 0 0 182.219 1.768 10 10 ADCERN C[C@H]1C[C@@H](C)OC(=O)C1=CO 100210701 573782033 /nfs/dbraw/zinc/78/20/33/573782033.db2.gz UCHNQCZZNJNGLD-ZDUBEJNKSA-N 0 0 156.181 1.400 10 10 ADCERN CC(=O)C[C@@H](O)c1cccc(O)c1O 238114997 573787422 /nfs/dbraw/zinc/78/74/22/573787422.db2.gz YYDMPTRIDPIRFW-SECBINFHSA-N 0 0 196.202 1.110 10 10 ADCERN CC(C)(C)c1cc(O)c(O)c(O)c1O 238120292 573787567 /nfs/dbraw/zinc/78/75/67/573787567.db2.gz WUAGHAUHYRPBFV-UHFFFAOYSA-N 0 0 198.218 1.807 10 10 ADCERN C[NH2+]Cc1ccc([N+](=O)[O-])cc1[O-] 215387056 573794142 /nfs/dbraw/zinc/79/41/42/573794142.db2.gz NPFQSLRFUHVCRQ-UHFFFAOYSA-N 0 0 182.179 1.020 10 10 ADCERN CC(=O)c1c(C)ccc(O)c1O 238119472 573794951 /nfs/dbraw/zinc/79/49/51/573794951.db2.gz AOHZGACUBCVZHN-UHFFFAOYSA-N 0 0 166.176 1.609 10 10 ADCERN CC(=O)[C@]1(N=[N+]=[N-])CCCCC1=O 238103845 573794981 /nfs/dbraw/zinc/79/49/81/573794981.db2.gz ANNGLPNABPKCIU-MRVPVSSYSA-N 0 0 181.195 1.768 10 10 ADCERN C[C@@H](O)[C@@H](C)Oc1ccc(N)cc1 87141215 573795114 /nfs/dbraw/zinc/79/51/14/573795114.db2.gz GHYXGRLJPDNNJR-HTQZYQBOSA-N 0 0 181.235 1.417 10 10 ADCERN CCN=NCCCCCO 393590347 573795978 /nfs/dbraw/zinc/79/59/78/573795978.db2.gz XKDSTDOSFOHPAI-UHFFFAOYSA-N 0 0 144.218 1.621 10 10 ADCERN C[C@H](Oc1ccc(N)cc1)[C@@H](C)O 87141221 573796016 /nfs/dbraw/zinc/79/60/16/573796016.db2.gz GHYXGRLJPDNNJR-SFYZADRCSA-N 0 0 181.235 1.417 10 10 ADCERN COc1ccc(N(C)CO)cc1OC 258957683 573804177 /nfs/dbraw/zinc/80/41/77/573804177.db2.gz SHTXQECDCWDHRX-UHFFFAOYSA-N 0 0 197.234 1.090 10 10 ADCERN Cc1cc(C2([NH3+])CC2)c([O-])c(F)c1F 238516536 573804364 /nfs/dbraw/zinc/80/43/64/573804364.db2.gz VDBBHBSXEORPIB-UHFFFAOYSA-N 0 0 199.200 1.927 10 10 ADCERN [N-]=[N+]=NCC(=O)CN=[N+]=[N-] 100478793 573804430 /nfs/dbraw/zinc/80/44/30/573804430.db2.gz JAPHUDGGAZXZHN-UHFFFAOYSA-N 0 0 140.106 1.176 10 10 ADCERN CN(CCCO)c1ccc(N)cc1 43444330 573804816 /nfs/dbraw/zinc/80/48/16/573804816.db2.gz VSUPOTSSSWMRSB-UHFFFAOYSA-N 0 0 180.251 1.087 10 10 ADCERN [NH3+]C1(c2ccc(O)c(F)c2[O-])CCC1 258136209 573806951 /nfs/dbraw/zinc/80/69/51/573806951.db2.gz RZHVEAMMJNVHNE-UHFFFAOYSA-N 0 0 197.209 1.575 10 10 ADCERN Cc1ccc(/N=N/C(N)=O)c(O)c1 238529362 573808336 /nfs/dbraw/zinc/80/83/36/573808336.db2.gz YSGCGNQTSXRHSY-ZHACJKMWSA-N 0 0 179.179 1.863 10 10 ADCERN CC(=O)c1c(O)c(C)c(O)c(O)c1O 238123478 573808106 /nfs/dbraw/zinc/80/81/06/573808106.db2.gz KKUYRHJFCPWYNZ-UHFFFAOYSA-N 0 0 198.174 1.020 10 10 ADCERN CSc1ccc(O)c(CNO)c1 258143127 573830421 /nfs/dbraw/zinc/83/04/21/573830421.db2.gz SUFSCPOMEWFCPW-UHFFFAOYSA-N 0 0 185.248 1.593 10 10 ADCERN CC(C)([NH3+])c1c(F)ccc(F)c1[O-] 238146947 573830724 /nfs/dbraw/zinc/83/07/24/573830724.db2.gz ZVWPWFHKNKTAFM-UHFFFAOYSA-N 0 0 187.189 1.864 10 10 ADCERN CC(C)([NH3+])c1c([O-])cccc1F 238147096 573831805 /nfs/dbraw/zinc/83/18/05/573831805.db2.gz GHSPDDBQGWGTGK-UHFFFAOYSA-N 0 0 169.199 1.725 10 10 ADCERN CC(C)[C@H]1CCC(=O)C1=O 100828322 573831974 /nfs/dbraw/zinc/83/19/74/573831974.db2.gz QGJSBGJNGUBEKG-ZCFIWIBFSA-N 0 0 140.182 1.191 10 10 endogenous,in-man ADCERN CC(C)C[C@H]1CCCC(=O)C1=O 238148007 573832321 /nfs/dbraw/zinc/83/23/21/573832321.db2.gz RXQQLBFTICLRND-MRVPVSSYSA-N 0 0 168.236 1.971 10 10 ADCERN CC(C)C[C@H]1CCC(=O)C1=O 238147594 573832575 /nfs/dbraw/zinc/83/25/75/573832575.db2.gz WLOLXCBMMNNHQG-SSDOTTSWSA-N 0 0 154.209 1.581 10 10 ADCERN CC(C)C[C@@H]1CCCC(=O)C1=O 238156100 573837703 /nfs/dbraw/zinc/83/77/03/573837703.db2.gz RXQQLBFTICLRND-QMMMGPOBSA-N 0 0 168.236 1.971 10 10 ADCERN CC(C)[C@H]1CC(=O)C(=O)[C@H](C)C1 238158447 573842432 /nfs/dbraw/zinc/84/24/32/573842432.db2.gz PXKZBNAPMZMVFD-HTQZYQBOSA-N 0 0 168.236 1.827 10 10 ADCERN [N-]=[N+]=N[C@@H]1C=C[C@H](N=[N+]=[N-])O1 238533990 573841862 /nfs/dbraw/zinc/84/18/62/573841862.db2.gz MHTRYPCUXGBIFE-ZXZARUISSA-N 0 0 152.117 1.846 10 10 ADCERN Cc1c(O)c(O)cc2c1ccn2C 238535869 573846810 /nfs/dbraw/zinc/84/68/10/573846810.db2.gz IYHPLKRVODZRRL-UHFFFAOYSA-N 0 0 177.203 1.898 10 10 ADCERN CONCc1ccc(OC)c(C)c1O 258160556 573847697 /nfs/dbraw/zinc/84/76/97/573847697.db2.gz UXTOSPLOSUSJIC-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN c1ccc2c(c1)NC[C@H]1COC[C@H]1N2 87262780 573858857 /nfs/dbraw/zinc/85/88/57/573858857.db2.gz IBVVHEMVEPEJJH-GZMMTYOYSA-N 0 0 190.246 1.539 10 10 ADCERN c1ccc2c(c1)NC[C@@H]1COC[C@H]1N2 87262779 573859078 /nfs/dbraw/zinc/85/90/78/573859078.db2.gz IBVVHEMVEPEJJH-LDYMZIIASA-N 0 0 190.246 1.539 10 10 ADCERN CC(C)N(N)Cc1ccccc1O 238171044 573865618 /nfs/dbraw/zinc/86/56/18/573865618.db2.gz APJPGQWUVDEFON-UHFFFAOYSA-N 0 0 180.251 1.476 10 10 ADCERN Cc1nc(N)cn1-c1ccc(N)cc1 238551992 573875737 /nfs/dbraw/zinc/87/57/37/573875737.db2.gz UPYRYVMMIDGQAB-UHFFFAOYSA-N 0 0 188.234 1.345 10 10 ADCERN Oc1cc2c(cc1O)NCCC2 165133149 423133145 /nfs/dbraw/zinc/13/31/45/423133145.db2.gz ZULAKWZOLMFRLJ-UHFFFAOYSA-N 0 0 165.192 1.456 10 10 ADCERN [NH3+][C@@H](CCO)c1ccc([S-])cc1O 238561818 573891055 /nfs/dbraw/zinc/89/10/55/573891055.db2.gz IRJZCDHYGGZQFF-QMMMGPOBSA-N 0 0 199.275 1.063 10 10 ADCERN [NH3+]C1(c2cc([S-])ccc2O)CC1 238562794 573891414 /nfs/dbraw/zinc/89/14/14/573891414.db2.gz VEGVJFUBBQFLOC-UHFFFAOYSA-N 0 0 181.260 1.629 10 10 ADCERN COc1ccc2c(c1)C(=O)C(=O)CC2 80635627 573902753 /nfs/dbraw/zinc/90/27/53/573902753.db2.gz UQXZEZOBDQYEHL-UHFFFAOYSA-N 0 0 190.198 1.393 10 10 ADCERN CC(=O)N/C=C/C(C)=S 80677586 573903294 /nfs/dbraw/zinc/90/32/94/573903294.db2.gz VBMFBICRERYTAZ-ONEGZZNKSA-N 0 0 143.211 1.026 10 10 ADCERN CC(C)(O)c1cc(O)c(O)c(O)c1 238193630 573907372 /nfs/dbraw/zinc/90/73/72/573907372.db2.gz NWBMZOYYGLTWCZ-UHFFFAOYSA-N 0 0 184.191 1.031 10 10 ADCERN CCC(=O)C=S(C)C 238193771 573907487 /nfs/dbraw/zinc/90/74/87/573907487.db2.gz KHCHLJJXAJGKLF-UHFFFAOYSA-N 0 0 132.228 1.296 10 10 ADCERN CC(C)OC(=O)CC=O 238183116 573913757 /nfs/dbraw/zinc/91/37/57/573913757.db2.gz KYDQBJPMTSDCGM-ONEGZZNKSA-N 0 0 130.143 1.010 10 10 ADCERN CCC(C=O)=S(C)C 238200800 573941040 /nfs/dbraw/zinc/94/10/40/573941040.db2.gz WUZDIJIYJBFJMC-UHFFFAOYSA-N 0 0 132.228 1.296 10 10 ADCERN CCC(Cl)(CC)C(=O)C(C)=O 238201051 573941262 /nfs/dbraw/zinc/94/12/62/573941262.db2.gz KAPNEKUHVHQLQD-UHFFFAOYSA-N 0 0 176.643 1.942 10 10 ADCERN C[C@]1(c2c(O)cccc2O)CCC[NH2+]1 258186739 573946411 /nfs/dbraw/zinc/94/64/11/573946411.db2.gz WXZQRCQUWRBTEM-LLVKDONJSA-N 0 0 193.246 1.696 10 10 ADCERN [N-]=[N+]=NCCSc1nccc(=O)[nH]1 42416418 573946449 /nfs/dbraw/zinc/94/64/49/573946449.db2.gz AEDCTLCBFPLJAP-UHFFFAOYSA-N 0 0 197.223 1.172 10 10 ADCERN CC(O)=CC(=S)C(C)C 238205224 573948023 /nfs/dbraw/zinc/94/80/23/573948023.db2.gz SKZJBOCXXNIAIY-UHFFFAOYSA-N 0 0 144.239 1.991 10 10 ADCERN Cc1cc(CO)c(F)c(O)c1O 257915352 573948024 /nfs/dbraw/zinc/94/80/24/573948024.db2.gz BIPMSGPEZMZYAF-UHFFFAOYSA-N 0 0 172.155 1.038 10 10 ADCERN CC(C)C(=O)c1cc(O)c(O)cc1O 238204092 573948107 /nfs/dbraw/zinc/94/81/07/573948107.db2.gz NMCZDSJSEJNVKK-UHFFFAOYSA-N 0 0 196.202 1.642 10 10 ADCERN Cc1ccc(CNO)c(O)c1C 257915597 573952513 /nfs/dbraw/zinc/95/25/13/573952513.db2.gz BNGBDLRPWPJFCW-UHFFFAOYSA-N 0 0 167.208 1.488 10 10 ADCERN CN(C)C(=O)c1ccsc1N 104423342 573984215 /nfs/dbraw/zinc/98/42/15/573984215.db2.gz OSCXRBIFXUHXOL-UHFFFAOYSA-N 0 0 170.237 1.032 10 10 ADCERN CC(=O)OCc1ccc(O)c(O)c1 82043906 573984969 /nfs/dbraw/zinc/98/49/69/573984969.db2.gz CMMYHLRBPWWCCJ-UHFFFAOYSA-N 0 0 182.175 1.161 10 10 ADCERN CCCC(=O)C(=O)C1CCC1 238224514 573984972 /nfs/dbraw/zinc/98/49/72/573984972.db2.gz OTJFURMKXXWGJE-UHFFFAOYSA-N 0 0 154.209 1.725 10 10 ADCERN C[C@@H]([NH3+])c1cccc(C(=O)[O-])c1O 104452646 573985006 /nfs/dbraw/zinc/98/50/06/573985006.db2.gz JFSHBFZZORKPMV-RXMQYKEDSA-N 0 0 181.191 1.110 10 10 ADCERN C[C@@H](CO)CSc1nccs1 85138236 573990924 /nfs/dbraw/zinc/99/09/24/573990924.db2.gz CYHYWIVGDNCWOU-LURJTMIESA-N 0 0 189.305 1.864 10 10 ADCERN CCCC[C@H](O)C/N=N/C 238234360 573995421 /nfs/dbraw/zinc/99/54/21/573995421.db2.gz FAQVANGQCHLALH-MXMZYCHESA-N 0 0 144.218 1.620 10 10 ADCERN C[C@@]([NH3+])(CC(=O)[O-])c1ccccc1O 104477070 574001619 /nfs/dbraw/zinc/00/16/19/574001619.db2.gz LHHUOMPJAWCFOJ-SNVBAGLBSA-N 0 0 195.218 1.041 10 10 ADCERN CCC(=O)c1cc(C)cc(O)c1O 238240213 574005871 /nfs/dbraw/zinc/00/58/71/574005871.db2.gz SUERTNHROZHYSI-UHFFFAOYSA-N 0 0 180.203 1.999 10 10 ADCERN COC[C@H]([NH3+])c1cccc(F)c1[O-] 104491199 574007581 /nfs/dbraw/zinc/00/75/81/574007581.db2.gz ZFIVMPZIRFAJEV-QMMMGPOBSA-N 0 0 185.198 1.178 10 10 ADCERN OCc1c(O)c(O)cc(Cl)c1F 258203176 574008719 /nfs/dbraw/zinc/00/87/19/574008719.db2.gz YPFSPEKYDNNKRM-UHFFFAOYSA-N 0 0 192.573 1.383 10 10 ADCERN Nc1cc(-c2cccc(O)c2O)[nH]n1 258201144 574008218 /nfs/dbraw/zinc/00/82/18/574008218.db2.gz YLULZAZHTDCDNZ-UHFFFAOYSA-N 0 0 191.190 1.070 10 10 ADCERN COc1ccc(C)c(CNO)c1O 258201154 574008258 /nfs/dbraw/zinc/00/82/58/574008258.db2.gz YLYUTNXTDHZNEY-UHFFFAOYSA-N 0 0 183.207 1.188 10 10 ADCERN CONCc1cc(C)cc(OC)c1O 258203260 574008516 /nfs/dbraw/zinc/00/85/16/574008516.db2.gz YQFUGXIYPMIWEK-UHFFFAOYSA-N 0 0 197.234 1.360 10 10 ADCERN Nc1cc(F)c(O)c([C@H]([NH3+])C2CC2)c1 104508612 574018437 /nfs/dbraw/zinc/01/84/37/574018437.db2.gz WSVXDGFIOOZJHU-SECBINFHSA-N 0 0 196.225 1.523 10 10 ADCERN COC[C@@H]([NH3+])c1cccc(F)c1[O-] 104505066 574018768 /nfs/dbraw/zinc/01/87/68/574018768.db2.gz ZFIVMPZIRFAJEV-MRVPVSSYSA-N 0 0 185.198 1.178 10 10 ADCERN C[C@@H]([NH3+])c1cc(N)c(F)cc1O 104507334 574019145 /nfs/dbraw/zinc/01/91/45/574019145.db2.gz LCGYJRWCLSQFAY-SCSAIBSYSA-N 0 0 170.187 1.133 10 10 ADCERN C[C@@H]([NH3+])c1cc2[nH]ccc2cc1O 104506642 574020589 /nfs/dbraw/zinc/02/05/89/574020589.db2.gz DWLUADKYVLYTGU-ZCFIWIBFSA-N 0 0 176.219 1.893 10 10 ADCERN COc1ccc(F)c([C@@H](C)[NH3+])c1O 104507876 574020659 /nfs/dbraw/zinc/02/06/59/574020659.db2.gz WTCPRFSTESTCSS-RXMQYKEDSA-N 0 0 185.198 1.560 10 10 ADCERN COc1cc(C)cc(O)c1[C@@H](C)[NH3+] 104509266 574020722 /nfs/dbraw/zinc/02/07/22/574020722.db2.gz LRDYKGXBOJKWEH-SSDOTTSWSA-N 0 0 181.235 1.729 10 10 ADCERN CC[C@@H]([NH3+])c1c(F)ccc(N)c1O 104515833 574023707 /nfs/dbraw/zinc/02/37/07/574023707.db2.gz DFVTZLKOTKUUFJ-ZCFIWIBFSA-N 0 0 184.214 1.523 10 10 ADCERN Cc1cc([C@@H](C)[NH3+])c([O-])c(F)c1F 104512403 574023746 /nfs/dbraw/zinc/02/37/46/574023746.db2.gz AQWSHVDNRKPEAW-RXMQYKEDSA-N 0 0 187.189 1.999 10 10 ADCERN Nc1ccc(N[C@@H]2CCOC2)cc1 87783183 574032783 /nfs/dbraw/zinc/03/27/83/574032783.db2.gz YYHASASHEFTNJM-SNVBAGLBSA-N 0 0 178.235 1.470 10 10 ADCERN Nc1ccc(N[C@H]2CCOC2)cc1 87783185 574032841 /nfs/dbraw/zinc/03/28/41/574032841.db2.gz YYHASASHEFTNJM-JTQLQIEISA-N 0 0 178.235 1.470 10 10 ADCERN C[C@H](CC(N)=O)c1ccc(O)c(O)c1 143811992 574033319 /nfs/dbraw/zinc/03/33/19/574033319.db2.gz BOTXCKUWUDLGKA-ZCFIWIBFSA-N 0 0 195.218 1.077 10 10 ADCERN Nc1ccccc1N[C@@H]1CCOC1 87783307 574033326 /nfs/dbraw/zinc/03/33/26/574033326.db2.gz MENVFVMSUBNEOI-MRVPVSSYSA-N 0 0 178.235 1.470 10 10 ADCERN Nc1ccccc1N[C@H]1CCOC1 87783309 574033722 /nfs/dbraw/zinc/03/37/22/574033722.db2.gz MENVFVMSUBNEOI-QMMMGPOBSA-N 0 0 178.235 1.470 10 10 ADCERN Cc1conc1/N=N/N(C)C 197909166 574034497 /nfs/dbraw/zinc/03/44/97/574034497.db2.gz GMGXLEBBWNRKTC-VQHVLOKHSA-N 0 0 154.173 1.543 10 10 ADCERN CC(=O)C(=O)CSC1CCCC1 307959706 629975445 /nfs/dbraw/zinc/97/54/45/629975445.db2.gz JNJIDYBYPHSCCH-UHFFFAOYSA-N 0 0 186.276 1.820 10 10 ADCERN [O-]c1c(F)cccc1C[NH2+]CCF 308201002 629999638 /nfs/dbraw/zinc/99/96/38/629999638.db2.gz VDOUNMXQTHJTNJ-UHFFFAOYSA-N 0 0 187.189 1.590 10 10 ADCERN CCN1CCNc2cc(OC)ccc21 76926836 521702447 /nfs/dbraw/zinc/70/24/47/521702447.db2.gz BZTULXRAXFGMDQ-UHFFFAOYSA-N 0 0 192.262 1.947 10 10 ADCERN COc1cc(N)c2c(c1)C=CCN2C 75579842 522625542 /nfs/dbraw/zinc/62/55/42/522625542.db2.gz WRWGMOKIAYAATH-UHFFFAOYSA-N 0 0 190.246 1.740 10 10 ADCERN COc1cc2c(cc1N)N(C)CCC2 82388734 523016199 /nfs/dbraw/zinc/01/61/99/523016199.db2.gz PBWOTUWHEVLLMT-UHFFFAOYSA-N 0 0 192.262 1.660 10 10 ADCERN CN1CCCc2cc(CNO)ccc21 82891466 523863367 /nfs/dbraw/zinc/86/33/67/523863367.db2.gz PZVWSXQPMQGAJM-UHFFFAOYSA-N 0 0 192.262 1.548 10 10 ADCERN OCCSc1ncc(Cl)s1 306479094 630115659 /nfs/dbraw/zinc/11/56/59/630115659.db2.gz AZRUMCRAPOMBEC-UHFFFAOYSA-N 0 0 195.696 1.881 10 10 ADCERN COC(=O)c1cnc(SC)s1 238333049 630831725 /nfs/dbraw/zinc/83/17/25/630831725.db2.gz HMSQNFHTTVGCDE-UHFFFAOYSA-N 0 0 189.261 1.652 10 10 ADCERN CCC(=O)NCc1c(O)cccc1F 928710909 631077051 /nfs/dbraw/zinc/07/70/51/631077051.db2.gz XPKZHWBLQAPGSS-UHFFFAOYSA-N 0 0 197.209 1.558 10 10 ADCERN CC[N@H+](C)Cc1cccc(F)c1[O-] 159213015 631154811 /nfs/dbraw/zinc/15/48/11/631154811.db2.gz ONLARXYWEDJVSB-UHFFFAOYSA-N 0 0 183.226 1.983 10 10 ADCERN COc1ccc2c(c1)N[C@H](C)CN2C 76928002 525552891 /nfs/dbraw/zinc/55/28/91/525552891.db2.gz JKPABSRJYZTGKU-MRVPVSSYSA-N 0 0 192.262 1.945 10 10 ADCERN COc1ccc2c(c1)N[C@@H](C)CN2C 76928003 525553043 /nfs/dbraw/zinc/55/30/43/525553043.db2.gz JKPABSRJYZTGKU-QMMMGPOBSA-N 0 0 192.262 1.945 10 10 ADCERN COc1ccc2c(c1)NC[C@@H](C)N2C 76635493 525553054 /nfs/dbraw/zinc/55/30/54/525553054.db2.gz MCKUQGUIZCWORP-MRVPVSSYSA-N 0 0 192.262 1.945 10 10 ADCERN COc1ccc2c(c1)NCCN2C 82403865 525553120 /nfs/dbraw/zinc/55/31/20/525553120.db2.gz LPBMGEDTFJIZLL-UHFFFAOYSA-N 0 0 178.235 1.557 10 10 ADCERN COc1ccc2c(c1)NC[C@H](C)N2C 76635495 525554072 /nfs/dbraw/zinc/55/40/72/525554072.db2.gz MCKUQGUIZCWORP-QMMMGPOBSA-N 0 0 192.262 1.945 10 10 ADCERN Cn1ccc(-c2cccnc2)cc1=O 821185961 1224358134 /nfs/dbraw/zinc/35/81/34/1224358134.db2.gz UFFPHNRBDZEGAW-UHFFFAOYSA-N 0 0 186.214 1.447 10 10 ADCERN