smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](O)C1(CS)CC1 504753157 534531421 /nfs/dbraw/zinc/53/14/21/534531421.db2.gz HXLDHXLLCXQGMP-BYPYZUCNSA-N -1 0 162.210 0.142 10 30 ACEERM O=C([O-])C#CC(F)(F)C(F)F 17556940 537777808 /nfs/dbraw/zinc/77/78/08/537777808.db2.gz KWNWQZQCCOYDHU-UHFFFAOYSA-N -1 0 170.061 0.975 10 30 ACEERM Nc1ccc(C#CC(=O)[O-])cc1F 675077919 537796219 /nfs/dbraw/zinc/79/62/19/537796219.db2.gz JYIUHHKECVGRJM-UHFFFAOYSA-N -1 0 179.150 0.844 10 30 ACEERM Nc1c(F)cc(C#CC(=O)[O-])cc1F 675078105 537797833 /nfs/dbraw/zinc/79/78/33/537797833.db2.gz AYFKLQQSNFCEMX-UHFFFAOYSA-N -1 0 197.140 0.983 10 30 ACEERM O=C([O-])C#Cc1c(O)cccc1F 675079532 537806274 /nfs/dbraw/zinc/80/62/74/537806274.db2.gz TUBJITAYGYWDLO-UHFFFAOYSA-N -1 0 180.134 0.967 10 30 ACEERM N#CCCS(=O)[O-] 39427107 537835569 /nfs/dbraw/zinc/83/55/69/537835569.db2.gz YMTCMBFUXPOIMN-UHFFFAOYSA-N -1 0 119.145 0.122 10 30 ACEERM COCCOCCC#CC(=O)[O-] 685953816 537839509 /nfs/dbraw/zinc/83/95/09/537839509.db2.gz BIUDQMHOFABMCI-UHFFFAOYSA-N -1 0 172.180 0.128 10 30 ACEERM O=C([O-])C#Cc1cc(F)c[nH]1 685953796 537840090 /nfs/dbraw/zinc/84/00/90/537840090.db2.gz AVDVNCACJOFDAP-UHFFFAOYSA-N -1 0 153.112 0.590 10 30 ACEERM C[C@H](C#CC(=O)[O-])n1cccn1 685953778 537840170 /nfs/dbraw/zinc/84/01/70/537840170.db2.gz AJRZSQBONBOSRJ-SSDOTTSWSA-N -1 0 164.164 0.532 10 30 ACEERM Cc1cnc(C#CC(=O)[O-])cn1 685953839 537840194 /nfs/dbraw/zinc/84/01/94/537840194.db2.gz BQSTWNOJOIEGOO-UHFFFAOYSA-N -1 0 162.148 0.221 10 30 ACEERM COc1cc(C#CC(=O)[O-])on1 685953819 537841060 /nfs/dbraw/zinc/84/10/60/537841060.db2.gz BKOLVTVJAGUANJ-UHFFFAOYSA-N -1 0 167.120 0.119 10 30 ACEERM COC[C@@H](C)C#CC(=O)[O-] 685953898 537841174 /nfs/dbraw/zinc/84/11/74/537841174.db2.gz CCZHPPJTXQERHT-LURJTMIESA-N -1 0 142.154 0.357 10 30 ACEERM Cc1ncoc1C#CC(=O)[O-] 685953849 537841768 /nfs/dbraw/zinc/84/17/68/537841768.db2.gz 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685954189 537846526 /nfs/dbraw/zinc/84/65/26/537846526.db2.gz FWXXFTCPYLRHCW-UHFFFAOYSA-N -1 0 164.164 0.408 10 30 ACEERM CO[C@H](F)C#CC(=O)[O-] 685954747 537846942 /nfs/dbraw/zinc/84/69/42/537846942.db2.gz TYIPPFJAULTCPG-BYPYZUCNSA-N -1 0 132.090 0.016 10 30 ACEERM O=C([O-])C#Cc1ccon1 685954755 537846976 /nfs/dbraw/zinc/84/69/76/537846976.db2.gz UVOMSEATBVIBBT-UHFFFAOYSA-N -1 0 137.094 0.111 10 30 ACEERM Cn1cccc1C#CC(=O)[O-] 685954587 537847664 /nfs/dbraw/zinc/84/76/64/537847664.db2.gz QAKURQWFBOSYKR-UHFFFAOYSA-N -1 0 149.149 0.461 10 30 ACEERM CC[N@@H+]1CC[C@H]1C#CC(=O)[O-] 685954697 537847685 /nfs/dbraw/zinc/84/76/85/537847685.db2.gz SLJFXAFNYOCVEU-SSDOTTSWSA-N -1 0 153.181 0.169 10 30 ACEERM Cc1ccc(C#CC(=O)[O-])nc1 685954833 537848094 /nfs/dbraw/zinc/84/80/94/537848094.db2.gz XQLYYSYOJRLDQY-UHFFFAOYSA-N -1 0 161.160 0.826 10 30 ACEERM CCO[C@H](C#CC(=O)[O-])CC 685954668 537848212 /nfs/dbraw/zinc/84/82/12/537848212.db2.gz RTBLDXSGEAPLQS-ZETCQYMHSA-N -1 0 156.181 0.890 10 30 ACEERM O=C([O-])C#C[C@H]1C[C@]12CCOC2 685954562 537848245 /nfs/dbraw/zinc/84/82/45/537848245.db2.gz PBPPULRWNBTVJV-CBAPKCEASA-N -1 0 166.176 0.501 10 30 ACEERM CCc1nocc1C#CC(=O)[O-] 685954774 537848321 /nfs/dbraw/zinc/84/83/21/537848321.db2.gz WGICPYVOKCFRIA-UHFFFAOYSA-N -1 0 165.148 0.673 10 30 ACEERM O=C([O-])C#Cc1cocn1 685954893 537848558 /nfs/dbraw/zinc/84/85/58/537848558.db2.gz YWYKAPUJAVIDFI-UHFFFAOYSA-N -1 0 137.094 0.111 10 30 ACEERM O=C([O-])C#Cc1cnco1 685954763 537848910 /nfs/dbraw/zinc/84/89/10/537848910.db2.gz VUTLLSCUWKTRCS-UHFFFAOYSA-N -1 0 137.094 0.111 10 30 ACEERM O=C([O-])C#C[C@@H]1C[C@]12CCOC2 685954556 537849040 /nfs/dbraw/zinc/84/90/40/537849040.db2.gz PBPPULRWNBTVJV-APPZFPTMSA-N -1 0 166.176 0.501 10 30 ACEERM O=C([O-])C#C[C@H]1C[C@@]12CCOC2 685954565 537849203 /nfs/dbraw/zinc/84/92/03/537849203.db2.gz PBPPULRWNBTVJV-IONNQARKSA-N -1 0 166.176 0.501 10 30 ACEERM CC[N@@H+]1CC[C@@H]1C#CC(=O)[O-] 685954704 537849208 /nfs/dbraw/zinc/84/92/08/537849208.db2.gz 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/nfs/dbraw/zinc/75/06/50/571750650.db2.gz MPLJJBBVGJQEKX-XVNBXDOJSA-N -1 0 156.145 0.022 10 30 ACEERM C=C(C)/C(=N/[O-])C(C)=O 205003290 571752136 /nfs/dbraw/zinc/75/21/36/571752136.db2.gz XMZMSIIJEGUFKN-SREVYHEPSA-N -1 0 127.143 0.982 10 30 ACEERM O=C([O-])CCC#CC#C/C=C\CO 14447609 571752681 /nfs/dbraw/zinc/75/26/81/571752681.db2.gz JIPUTTVWDAXSEZ-ALCCZGGFSA-N -1 0 178.187 0.407 10 30 endogenous,in-man ACEERM C/C(C(=O)[O-])=C(\C)C(=O)NCCC#N 70801053 571755358 /nfs/dbraw/zinc/75/53/58/571755358.db2.gz XEAFRUBCYONKCP-SREVYHEPSA-N -1 0 196.206 0.437 10 30 ACEERM CC#C/C=C\C(=O)[O-] 38350000 571756369 /nfs/dbraw/zinc/75/63/69/571756369.db2.gz LQEYNFDYEHLTBP-PLNGDYQASA-N -1 0 110.112 0.651 10 30 ACEERM C#CCNC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 235306787 571757754 /nfs/dbraw/zinc/75/77/54/571757754.db2.gz AVGXZPPTTULRRP-BQBZGAKWSA-N -1 0 183.207 0.093 10 30 ACEERM CC(=O)SC[C@H](CS)C(=O)[O-] 14589088 571759453 /nfs/dbraw/zinc/75/94/53/571759453.db2.gz PXKKBEIPDBKGPW-YFKPBYRVSA-N -1 0 194.277 0.897 10 30 endogenous,in-man ACEERM C=C[C@@H]1OCCC[C@@H]1OCC(=O)[O-] 214479169 571759678 /nfs/dbraw/zinc/75/96/78/571759678.db2.gz BOPLAQBPEQSCPV-YUMQZZPRSA-N -1 0 186.207 0.821 10 30 ACEERM CC(=O)SC[C@@H](CS)C(=O)[O-] 14589087 571759825 /nfs/dbraw/zinc/75/98/25/571759825.db2.gz PXKKBEIPDBKGPW-RXMQYKEDSA-N -1 0 194.277 0.897 10 30 endogenous,in-man ACEERM C=C[C@H]1OCCC[C@H]1OCC(=O)[O-] 214479065 571759924 /nfs/dbraw/zinc/75/99/24/571759924.db2.gz BOPLAQBPEQSCPV-HTQZYQBOSA-N -1 0 186.207 0.821 10 30 ACEERM C=C[C@@H]1OCCC[C@H]1OCC(=O)[O-] 214479116 571759969 /nfs/dbraw/zinc/75/99/69/571759969.db2.gz BOPLAQBPEQSCPV-JGVFFNPUSA-N -1 0 186.207 0.821 10 30 ACEERM C[C@H](C(=O)[O-])[C@H](C)C(=O)NCCC#N 235308777 571760659 /nfs/dbraw/zinc/76/06/59/571760659.db2.gz OWFTYYBMAZCHHT-BQBZGAKWSA-N -1 0 198.222 0.373 10 30 ACEERM C#CCCNC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 235308755 571761509 /nfs/dbraw/zinc/76/15/09/571761509.db2.gz CBKRXKCBUVVYPQ-YUMQZZPRSA-N -1 0 197.234 0.483 10 30 ACEERM C#CC[C@H](C)OC(=O)/C=C/C(=O)[O-] 38523383 571764252 /nfs/dbraw/zinc/76/42/52/571764252.db2.gz RGFQFHQHSNOZNU-XPPMVYLVSA-N -1 0 182.175 0.582 10 30 ACEERM CCc1c(C#N)[n-][nH]c1=O 17795213 571764334 /nfs/dbraw/zinc/76/43/34/571764334.db2.gz BEHVUGXJXXCDJL-UHFFFAOYSA-N -1 0 137.142 0.549 10 30 ACEERM CCc1[n-][nH]c(=O)c1C#N 17797138 571764764 /nfs/dbraw/zinc/76/47/64/571764764.db2.gz SQVPGZKIXCQPPV-UHFFFAOYSA-N -1 0 137.142 0.549 10 30 ACEERM CCn1c(C#N)c[n-]c1=O 17811920 571765305 /nfs/dbraw/zinc/76/53/05/571765305.db2.gz ZPEXQWAQRBEGAT-UHFFFAOYSA-N -1 0 137.142 0.480 10 30 ACEERM COCC#C/C=C(\COC)C(=O)[O-] 38672031 571767225 /nfs/dbraw/zinc/76/72/25/571767225.db2.gz SXVIBIWCZZVNHI-VMPITWQZSA-N -1 0 184.191 0.294 10 30 ACEERM CCc1o[n-]c(=O)c1C#N 19049644 571768181 /nfs/dbraw/zinc/76/81/81/571768181.db2.gz OMXFDCXPBZRIDM-UHFFFAOYSA-N -1 0 138.126 0.814 10 30 ACEERM CCc1c(C#N)o[n-]c1=O 19049015 571768458 /nfs/dbraw/zinc/76/84/58/571768458.db2.gz PGMUUOOCIZDUSF-UHFFFAOYSA-N -1 0 138.126 0.814 10 30 ACEERM C#CCNCc1ccc(C(=O)[O-])o1 70946529 571768745 /nfs/dbraw/zinc/76/87/45/571768745.db2.gz CELYUPUJQRFSNF-UHFFFAOYSA-N -1 0 179.175 0.701 10 30 ACEERM C=CC[C@H](C(=O)[O-])N(C)C(C)=O 209560171 571769743 /nfs/dbraw/zinc/76/97/43/571769743.db2.gz GBMNCLOLNBBKGV-SSDOTTSWSA-N -1 0 171.196 0.494 10 30 ACEERM CC(C)CNC(=O)/C(C#N)=N/[O-] 26465229 571771054 /nfs/dbraw/zinc/77/10/54/571771054.db2.gz WTKAOLRFKJXJIP-UXBLZVDNSA-N -1 0 169.184 0.112 10 30 ACEERM C=C[C@H](NCc1cnns1)C(=O)[O-] 400274581 571774848 /nfs/dbraw/zinc/77/48/48/571774848.db2.gz CMMRJQCZSAIQAQ-LURJTMIESA-N -1 0 199.235 0.267 10 30 ACEERM N#C[C@@]1(C(=O)[O-])C=CC=CN1 116803378 571777552 /nfs/dbraw/zinc/77/75/52/571777552.db2.gz UMJRMHHCDXKWDT-SSDOTTSWSA-N -1 0 150.137 0.006 10 30 ACEERM N#C[C@]1(C(=O)[O-])C=CC=CN1 116803376 571778537 /nfs/dbraw/zinc/77/85/37/571778537.db2.gz UMJRMHHCDXKWDT-ZETCQYMHSA-N -1 0 150.137 0.006 10 30 ACEERM C=C(C)CCN1C[C@@H](C(=O)[O-])CC1=O 169055038 571779840 /nfs/dbraw/zinc/77/98/40/571779840.db2.gz IRGPMDAOEFVISS-QMMMGPOBSA-N -1 0 197.234 0.886 10 30 ACEERM CCN(/C=C\C(=O)[O-])CCC#N 211621447 571781733 /nfs/dbraw/zinc/78/17/33/571781733.db2.gz DDZXBVVWUMLAMQ-DAXSKMNVSA-N -1 0 168.196 0.820 10 30 ACEERM CCN(CC)/C(=N\[O-])c1nonc1N 113674010 571783071 /nfs/dbraw/zinc/78/30/71/571783071.db2.gz OCLVIIQEXFPMBW-CLFYSBASSA-N -1 0 199.214 0.129 10 30 ACEERM C=C[C@H](NCc1cncs1)C(=O)[O-] 301014118 571785232 /nfs/dbraw/zinc/78/52/32/571785232.db2.gz HJHIGTHAXDTNEL-ZETCQYMHSA-N -1 0 198.247 0.872 10 30 ACEERM S=C([S-])NCCS 1843394 571785783 /nfs/dbraw/zinc/78/57/83/571785783.db2.gz KWBONOZGPBYFIH-UHFFFAOYSA-N -1 0 153.297 0.721 10 30 ACEERM C=C[C@@H](NCc1cncs1)C(=O)[O-] 301014117 571786768 /nfs/dbraw/zinc/78/67/68/571786768.db2.gz HJHIGTHAXDTNEL-SSDOTTSWSA-N -1 0 198.247 0.872 10 30 ACEERM C=C(CCC1OCCO1)C(=O)[O-] 140122855 571787587 /nfs/dbraw/zinc/78/75/87/571787587.db2.gz JXTLVSPLJMJTJE-UHFFFAOYSA-N -1 0 172.180 0.780 10 30 ACEERM C=CCNc1nc(C)[n-]c(=O)c1C#N 140166090 571787163 /nfs/dbraw/zinc/78/71/63/571787163.db2.gz VGXUCNWBFHYMTD-UHFFFAOYSA-N -1 0 190.206 0.548 10 30 ACEERM C=C(CC1OCCO1)C(=O)[O-] 140255410 571789952 /nfs/dbraw/zinc/78/99/52/571789952.db2.gz HVTVAOGZIXRYHT-UHFFFAOYSA-N -1 0 158.153 0.390 10 30 ACEERM C/C=C(/C)C(=O)C(=O)[O-] 140211841 571790785 /nfs/dbraw/zinc/79/07/85/571790785.db2.gz CADCXSLPPSBRET-ARJAWSKDSA-N -1 0 128.127 0.606 10 30 ACEERM C[C@@H](S)C[C@H](O)C(=O)[O-] 116865152 571793141 /nfs/dbraw/zinc/79/31/41/571793141.db2.gz OJKVBAGGISVYLH-DMTCNVIQSA-N -1 0 150.199 0.140 10 30 ACEERM C[C@H](S)C[C@H](O)C(=O)[O-] 116865153 571793613 /nfs/dbraw/zinc/79/36/13/571793613.db2.gz OJKVBAGGISVYLH-IMJSIDKUSA-N -1 0 150.199 0.140 10 30 ACEERM C[C@@H](S)C[C@@H](O)C(=O)[O-] 116865148 571794323 /nfs/dbraw/zinc/79/43/23/571794323.db2.gz OJKVBAGGISVYLH-QWWZWVQMSA-N -1 0 150.199 0.140 10 30 ACEERM CCN(C[C@H](C)C(=O)[O-])[C@H](C)C#N 249948862 571795581 /nfs/dbraw/zinc/79/55/81/571795581.db2.gz JTMKNBJKLILLNW-JGVFFNPUSA-N -1 0 184.239 0.941 10 30 ACEERM C=C[C@H](NCc1ccno1)C(=O)[O-] 301017672 571796396 /nfs/dbraw/zinc/79/63/96/571796396.db2.gz IJOTYWQVCVAANZ-ZETCQYMHSA-N -1 0 182.179 0.403 10 30 ACEERM CC(=O)/C=C/C(=O)CCC(=O)[O-] 113685750 571797597 /nfs/dbraw/zinc/79/75/97/571797597.db2.gz AQWMRGVSHCPCSV-NSCUHMNNSA-N -1 0 170.164 0.566 10 30 ACEERM C=C[C@H](NOC(C)(C)C)C(=O)[O-] 301020350 571798170 /nfs/dbraw/zinc/79/81/70/571798170.db2.gz JYDVBANBWUKPPQ-LURJTMIESA-N -1 0 173.212 0.945 10 30 ACEERM C[C@](O)(CC=O)c1ccc(C(=O)[O-])o1 235722047 571798396 /nfs/dbraw/zinc/79/83/96/571798396.db2.gz AXGSFXZJNVLKJI-VIFPVBQESA-N -1 0 198.174 0.774 10 30 ACEERM C=C[C@@H](NOC(C)(C)C)C(=O)[O-] 301020351 571799155 /nfs/dbraw/zinc/79/91/55/571799155.db2.gz JYDVBANBWUKPPQ-ZCFIWIBFSA-N -1 0 173.212 0.945 10 30 ACEERM C[C@@H](CN(C)[C@H](C)C#N)C(=O)[O-] 251089844 571800824 /nfs/dbraw/zinc/80/08/24/571800824.db2.gz JYRFGKOTXCWFBF-NKWVEPMBSA-N -1 0 170.212 0.551 10 30 ACEERM C[C@H](C#N)CN(C)C(=O)/C=C/C(=O)[O-] 37835588 571800981 /nfs/dbraw/zinc/80/09/81/571800981.db2.gz OZRZNXMVZGCSBG-KGGZQZJCSA-N -1 0 196.206 0.245 10 30 ACEERM Cc1n[nH]c(C)c1C#CC(=O)[O-] 72209905 571803375 /nfs/dbraw/zinc/80/33/75/571803375.db2.gz DTKNRNOTPJKJGQ-UHFFFAOYSA-N -1 0 164.164 0.463 10 30 ACEERM C=C[C@H](Oc1cnn(CC)c1)C(=O)[O-] 301024378 571803830 /nfs/dbraw/zinc/80/38/30/571803830.db2.gz OQYVIYFRFNTMHQ-QMMMGPOBSA-N -1 0 196.206 0.921 10 30 ACEERM CC[C@H](C(=O)[O-])N(C)[C@H](C)C#N 251265068 571810050 /nfs/dbraw/zinc/81/00/50/571810050.db2.gz ZGSSGJSXPQKHEF-RNFRBKRXSA-N -1 0 170.212 0.693 10 30 ACEERM C=CCON[C@H](C(=O)[O-])C(C)C 143408494 571807522 /nfs/dbraw/zinc/80/75/22/571807522.db2.gz TZGBANGPXJINRA-ZETCQYMHSA-N -1 0 173.212 0.803 10 30 ACEERM CC[C@@H](C#N)N(C)[C@H](C)C(=O)[O-] 251228998 571808947 /nfs/dbraw/zinc/80/89/47/571808947.db2.gz PSTYSFWSHROJQD-RQJHMYQMSA-N -1 0 170.212 0.693 10 30 ACEERM CC[C@H](C#N)N(C)C[C@H](C)C(=O)[O-] 251210643 571809421 /nfs/dbraw/zinc/80/94/21/571809421.db2.gz JUZNMMWVFQBDRU-JGVFFNPUSA-N -1 0 184.239 0.941 10 30 ACEERM CC[C@H](C#N)[S@@](=O)[C@H](C)C(=O)[O-] 251207318 571809510 /nfs/dbraw/zinc/80/95/10/571809510.db2.gz IODPYMOZXCHRPK-YZGOCOMISA-N -1 0 189.236 0.510 10 30 ACEERM CC[C@@H](C#N)N(C)C[C@H](C)C(=O)[O-] 251210644 571811930 /nfs/dbraw/zinc/81/19/30/571811930.db2.gz JUZNMMWVFQBDRU-YUMQZZPRSA-N -1 0 184.239 0.941 10 30 ACEERM CC[C@@H](C(=O)[O-])N(C)[C@H](C)C#N 251265070 571812487 /nfs/dbraw/zinc/81/24/87/571812487.db2.gz ZGSSGJSXPQKHEF-RQJHMYQMSA-N -1 0 170.212 0.693 10 30 ACEERM C=C[C@@H](OCCOCC)C(=O)[O-] 301026102 571814525 /nfs/dbraw/zinc/81/45/25/571814525.db2.gz PKJJRMWNUBTCBH-SSDOTTSWSA-N -1 0 174.196 0.679 10 30 ACEERM C=C[C@H](OCCOCC)C(=O)[O-] 301026103 571815011 /nfs/dbraw/zinc/81/50/11/571815011.db2.gz PKJJRMWNUBTCBH-ZETCQYMHSA-N -1 0 174.196 0.679 10 30 ACEERM N#C[C@H](NCC(=O)[O-])c1ccsc1 219422857 571817967 /nfs/dbraw/zinc/81/79/67/571817967.db2.gz LLFKGJKYYZYONX-ZETCQYMHSA-N -1 0 196.231 0.987 10 30 ACEERM O=C([O-])C/N=C\c1ccc(O)cc1 110909368 571827142 /nfs/dbraw/zinc/82/71/42/571827142.db2.gz KPVQLVHOWHTFBG-YHYXMXQVSA-N -1 0 179.175 0.896 10 30 ACEERM C=CCCCN1C(=O)OC[C@@H]1C(=O)[O-] 686394960 571827620 /nfs/dbraw/zinc/82/76/20/571827620.db2.gz ZBGUSUJPFZXHJD-SSDOTTSWSA-N -1 0 199.206 0.858 10 30 ACEERM C=CCCCN1C(=O)OC[C@H]1C(=O)[O-] 686394961 571828529 /nfs/dbraw/zinc/82/85/29/571828529.db2.gz ZBGUSUJPFZXHJD-ZETCQYMHSA-N -1 0 199.206 0.858 10 30 ACEERM C/C=C\C#CC(=O)[O-] 207480677 571829673 /nfs/dbraw/zinc/82/96/73/571829673.db2.gz JXPZIFVOEQOMAW-IHWYPQMZSA-N -1 0 110.112 0.651 10 30 ACEERM O[C@@H](S)CCS 5113775 571831515 /nfs/dbraw/zinc/83/15/15/571831515.db2.gz GJKRQHARSBOIBU-VKHMYHEASA-N -1 0 124.230 0.555 10 30 ACEERM O[C@H](S)CCS 5113777 571831904 /nfs/dbraw/zinc/83/19/04/571831904.db2.gz GJKRQHARSBOIBU-GSVOUGTGSA-N -1 0 124.230 0.555 10 30 ACEERM C=C[C@@H](C(=O)[O-])n1cnc([N+](=O)[O-])c1 301038403 571833312 /nfs/dbraw/zinc/83/33/12/571833312.db2.gz 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/nfs/dbraw/zinc/00/49/30/572004930.db2.gz JGAGRXGHEFADTR-ALCCZGGFSA-N -1 0 141.126 0.450 10 30 ACEERM O=C([O-])/C(=N\O)c1ccc(O)cc1 14504207 572007064 /nfs/dbraw/zinc/00/70/64/572007064.db2.gz KGHVUNZBISSSKM-CLFYSBASSA-N -1 0 181.147 0.655 10 30 ACEERM COc1ccc(/C(=N/O)C(=O)[O-])cc1 14504217 572007900 /nfs/dbraw/zinc/00/79/00/572007900.db2.gz SSWCBBFARUNCCR-NTMALXAHSA-N -1 0 195.174 0.958 10 30 ACEERM CCC/C=N/[C@H](C(=O)[O-])[C@H](C)O 238219141 572009417 /nfs/dbraw/zinc/00/94/17/572009417.db2.gz LELRDZJRISUAMN-GZNWXLLBSA-N -1 0 173.212 0.691 10 30 ACEERM O=C([O-])CC/C=N/O 14619059 572009536 /nfs/dbraw/zinc/00/95/36/572009536.db2.gz ZZJAVKOJVNLBJY-HWKANZROSA-N -1 0 117.104 0.311 10 30 ACEERM CC(C)C/C(=N/O)C(=O)[O-] 14592722 572010216 /nfs/dbraw/zinc/01/02/16/572010216.db2.gz BXFMNNVJFIGVDJ-ALCCZGGFSA-N -1 0 145.158 0.947 10 30 ACEERM C=CCN1C[C@@H](CC(=O)[O-])N(C)C1=O 219649213 572012513 /nfs/dbraw/zinc/01/25/13/572012513.db2.gz KJHAPPHNJZRYKO-SSDOTTSWSA-N -1 0 198.222 0.383 10 30 ACEERM C/C(C=O)=N\[O-] 14620047 572012819 /nfs/dbraw/zinc/01/28/19/572012819.db2.gz PDQYOPNIPOWAFS-ONEGZZNKSA-N -1 0 87.078 0.035 10 30 ACEERM C=CCN1C(=O)NC[C@@H]1CCC(=O)[O-] 219649989 572013142 /nfs/dbraw/zinc/01/31/42/572013142.db2.gz ACWCYIXVLFYQEX-ZETCQYMHSA-N -1 0 198.222 0.431 10 30 ACEERM CC/C(=N\[O-])C(C)=O 14649266 572013345 /nfs/dbraw/zinc/01/33/45/572013345.db2.gz KKJVJCIOIRIFFK-AATRIKPKSA-N -1 0 115.132 0.816 10 30 ACEERM CCC/C(=N/O)C(=O)[O-] 14619947 572014065 /nfs/dbraw/zinc/01/40/65/572014065.db2.gz NYGKICXHEWAHQP-XQRVVYSFSA-N -1 0 131.131 0.701 10 30 ACEERM C=CCN1C[C@H](CCC(=O)[O-])NC1=O 219650312 572016195 /nfs/dbraw/zinc/01/61/95/572016195.db2.gz GGADJYPEDKYTDO-ZETCQYMHSA-N -1 0 198.222 0.431 10 30 ACEERM COC(=O)CC[C@H](S)C(=O)[O-] 238352491 572016859 /nfs/dbraw/zinc/01/68/59/572016859.db2.gz MJXVJOIPYGBDPC-BYPYZUCNSA-N -1 0 178.209 0.323 10 30 ACEERM C#CCN(C)C(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 235579203 572017727 /nfs/dbraw/zinc/01/77/27/572017727.db2.gz DIQAHYBYNZHNSS-JGVFFNPUSA-N -1 0 197.234 0.435 10 30 ACEERM C=CCN(C)C(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 235579656 572021920 /nfs/dbraw/zinc/02/19/20/572021920.db2.gz UGYFJCSCQBDKMT-JGVFFNPUSA-N -1 0 199.250 0.988 10 30 ACEERM C=CCOC[C@@H](OCC=C)C(=O)[O-] 238636082 572025052 /nfs/dbraw/zinc/02/50/52/572025052.db2.gz LXRCAKYUTZTXQN-MRVPVSSYSA-N -1 0 186.207 0.845 10 30 ACEERM CC(=O)C(C=CC(=O)[O-])=C(C)N 75557429 572027403 /nfs/dbraw/zinc/02/74/03/572027403.db2.gz AKBPPGVXUNVBIR-MRWCJKGFSA-N -1 0 169.180 0.449 10 30 ACEERM C=CCC[S@@](=O)[C@@H](C)C(=O)[O-] 526849797 572031057 /nfs/dbraw/zinc/03/10/57/572031057.db2.gz ZHUCTOMOQFJGIF-UPONEAKYSA-N -1 0 176.237 0.784 10 30 ACEERM C=C(C)C[S@@](=O)CC(=O)[O-] 526847647 572031175 /nfs/dbraw/zinc/03/11/75/572031175.db2.gz SJVKFTANXIWSDL-SNVBAGLBSA-N -1 0 162.210 0.396 10 30 ACEERM C=C(C)C[S@@](=O)[C@H](C)C(=O)[O-] 526848664 572031387 /nfs/dbraw/zinc/03/13/87/572031387.db2.gz OOWHOJPRKKIDFQ-KSBSHMNSSA-N -1 0 176.237 0.784 10 30 ACEERM C=CCC[S@](=O)[C@H](C)C(=O)[O-] 526849794 572031745 /nfs/dbraw/zinc/03/17/45/572031745.db2.gz ZHUCTOMOQFJGIF-KBUNVGBDSA-N -1 0 176.237 0.784 10 30 ACEERM C=C(C)C[S@](=O)[C@@H](C)C(=O)[O-] 526848663 572031849 /nfs/dbraw/zinc/03/18/49/572031849.db2.gz OOWHOJPRKKIDFQ-KGFZYKRKSA-N -1 0 176.237 0.784 10 30 ACEERM C=CC[S@@](=O)[C@@H](C)C(=O)[O-] 526849775 572032065 /nfs/dbraw/zinc/03/20/65/572032065.db2.gz YXNSGZVCLNDCQE-XUOSJQGZSA-N -1 0 162.210 0.394 10 30 ACEERM C=CC[S@](=O)[C@H](C)C(=O)[O-] 526849772 572032185 /nfs/dbraw/zinc/03/21/85/572032185.db2.gz YXNSGZVCLNDCQE-FWOIEVBISA-N -1 0 162.210 0.394 10 30 ACEERM C=CCC[S@@](=O)[C@H](C)C(=O)[O-] 526849796 572032232 /nfs/dbraw/zinc/03/22/32/572032232.db2.gz ZHUCTOMOQFJGIF-KSBSHMNSSA-N -1 0 176.237 0.784 10 30 ACEERM C=CC[S@](=O)[C@@H](C)C(=O)[O-] 526849774 572032237 /nfs/dbraw/zinc/03/22/37/572032237.db2.gz YXNSGZVCLNDCQE-RRAGMBSWSA-N -1 0 162.210 0.394 10 30 ACEERM C=CC[S@@](=O)[C@H](C)C(=O)[O-] 526849773 572032283 /nfs/dbraw/zinc/03/22/83/572032283.db2.gz YXNSGZVCLNDCQE-GPXNAGAYSA-N -1 0 162.210 0.394 10 30 ACEERM C=C(C)C[S@@](=O)[C@@H](C)C(=O)[O-] 526848665 572032285 /nfs/dbraw/zinc/03/22/85/572032285.db2.gz OOWHOJPRKKIDFQ-UPONEAKYSA-N -1 0 176.237 0.784 10 30 ACEERM C=C[C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-] 82503009 572035214 /nfs/dbraw/zinc/03/52/14/572035214.db2.gz FUBLRXNUIBEDCM-LURJTMIESA-N -1 0 187.195 0.032 10 30 ACEERM C=C[C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-] 82503011 572035432 /nfs/dbraw/zinc/03/54/32/572035432.db2.gz FUBLRXNUIBEDCM-ZCFIWIBFSA-N -1 0 187.195 0.032 10 30 ACEERM C[C@H](C(=O)NCCC#N)[C@@H](C)C(=O)[O-] 235589725 572035859 /nfs/dbraw/zinc/03/58/59/572035859.db2.gz OWFTYYBMAZCHHT-NKWVEPMBSA-N -1 0 198.222 0.373 10 30 ACEERM C[C@H](CN(CC#N)CC#N)C(=O)[O-] 35759348 572038920 /nfs/dbraw/zinc/03/89/20/572038920.db2.gz KULUSCIQGSPWRL-SSDOTTSWSA-N -1 0 181.195 0.056 10 30 ACEERM C=CCC(=O)N1C[C@@H](C)[C@@H](C(=O)[O-])C1 82557496 572046401 /nfs/dbraw/zinc/04/64/01/572046401.db2.gz NEDXRFWBMZMYEY-SFYZADRCSA-N -1 0 197.234 0.742 10 30 ACEERM C=CCC(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1 82557497 572046882 /nfs/dbraw/zinc/04/68/82/572046882.db2.gz NEDXRFWBMZMYEY-YUMQZZPRSA-N -1 0 197.234 0.742 10 30 ACEERM C=CCC(=O)N1C[C@@H](C(=O)[O-])[C@@H](C)C1 82557501 572047834 /nfs/dbraw/zinc/04/78/34/572047834.db2.gz NEDXRFWBMZMYEY-JGVFFNPUSA-N -1 0 197.234 0.742 10 30 ACEERM C#CCC(=O)NCCC[C@H](C)C(=O)[O-] 235070948 572049294 /nfs/dbraw/zinc/04/92/94/572049294.db2.gz UMKYGQRTUYQEKB-QMMMGPOBSA-N -1 0 197.234 0.627 10 30 ACEERM C#CCC(=O)N[C@@H](C)CCCC(=O)[O-] 235073125 572049466 /nfs/dbraw/zinc/04/94/66/572049466.db2.gz LDHAYNXDBROCKN-QMMMGPOBSA-N -1 0 197.234 0.769 10 30 ACEERM C#CC(C)(C)C(C(=O)[O-])C(=O)[O-] 34069505 572051198 /nfs/dbraw/zinc/05/11/98/572051198.db2.gz YJQNGVRCSWULGY-UHFFFAOYSA-N -1 0 170.164 0.431 10 30 ACEERM [N-]=[N+]=Nc1nc2[nH]c(N)nc(=O)c2[n-]1 34049812 572051231 /nfs/dbraw/zinc/05/12/31/572051231.db2.gz DDSHZDINIJDYTA-UHFFFAOYSA-N -1 0 192.142 0.170 10 30 ACEERM CC#CC(=O)NC[C@@H](CCC)C(=O)[O-] 233354313 572051669 /nfs/dbraw/zinc/05/16/69/572051669.db2.gz QZPKBHXIVTYRBQ-MRVPVSSYSA-N -1 0 197.234 0.627 10 30 ACEERM CSC(=S)N/N=C(\C)C(=O)[O-] 34077519 572052818 /nfs/dbraw/zinc/05/28/18/572052818.db2.gz KBULFSZWHGZZJT-ZZXKWVIFSA-N -1 0 192.265 0.684 10 30 ACEERM C#CCCC(=O)N[C@@H](C)CCC(=O)[O-] 235073791 572053507 /nfs/dbraw/zinc/05/35/07/572053507.db2.gz ZXGJDDNSRZUWHV-QMMMGPOBSA-N -1 0 197.234 0.769 10 30 ACEERM C[C@@H](CC#N)Cc1nc(C(=O)[O-])no1 235087973 572053948 /nfs/dbraw/zinc/05/39/48/572053948.db2.gz VWMYDCGJCXAFEH-YFKPBYRVSA-N -1 0 195.178 0.860 10 30 ACEERM C#CCCC(=O)N[C@@H](C)CC(=O)[O-] 235089574 572055776 /nfs/dbraw/zinc/05/57/76/572055776.db2.gz SRBPSPGAFTUHAA-ZETCQYMHSA-N -1 0 183.207 0.379 10 30 ACEERM C[C@H](C=O)C[C@@H](C)C(=O)[O-] 34153891 572059169 /nfs/dbraw/zinc/05/91/69/572059169.db2.gz IXXKMVONDVVNAT-NTSWFWBYSA-N -1 0 144.170 0.932 10 30 ACEERM C=CCOc1c(C(=O)[O-])c(C)nn1C 82584004 572061634 /nfs/dbraw/zinc/06/16/34/572061634.db2.gz JRTJMCIJXHUMJF-UHFFFAOYSA-N -1 0 196.206 0.992 10 30 ACEERM CCCC1OCC(C#N)(C(=O)[O-])CO1 34195920 572063138 /nfs/dbraw/zinc/06/31/38/572063138.db2.gz JOJGYMHYARJMQE-UHFFFAOYSA-N -1 0 199.206 0.754 10 30 ACEERM C=CCOC(=O)NCC(=O)[S-] 34188288 572063141 /nfs/dbraw/zinc/06/31/41/572063141.db2.gz SPGMQMMYOXUZTP-UHFFFAOYSA-N -1 0 175.209 0.355 10 30 ACEERM C#C[C@@H](NC(=O)/C=C/C(=O)[O-])C(C)C 300923655 572063875 /nfs/dbraw/zinc/06/38/75/572063875.db2.gz NBZQFSMEZPMTSA-HQZHTGGTSA-N -1 0 195.218 0.401 10 30 ACEERM C/C(=C\C(=O)[O-])CN(CC#N)CC#N 82604350 572064354 /nfs/dbraw/zinc/06/43/54/572064354.db2.gz JSQNYOFNHUOZIB-SOFGYWHQSA-N -1 0 193.206 0.366 10 30 ACEERM C#C[C@H](NC(=O)/C=C/C(=O)[O-])C(C)C 300923652 572065096 /nfs/dbraw/zinc/06/50/96/572065096.db2.gz NBZQFSMEZPMTSA-GJIOHYHPSA-N -1 0 195.218 0.401 10 30 ACEERM O=C1C([O-])=CC(=O)c2[nH]ccc21 34239666 572066035 /nfs/dbraw/zinc/06/60/35/572066035.db2.gz PSSBSFKHHIPASL-UHFFFAOYSA-N -1 0 163.132 0.836 10 30 ACEERM O=CCC[N-]C(=O)C(F)(F)F 34244808 572066699 /nfs/dbraw/zinc/06/66/99/572066699.db2.gz JYJSRDNNBCMLGS-UHFFFAOYSA-N -1 0 169.102 0.254 10 30 ACEERM C[P@@](=O)([O-])CCC=O 34242598 572066775 /nfs/dbraw/zinc/06/67/75/572066775.db2.gz HXOUYDWUOGCSAJ-UHFFFAOYSA-N -1 0 136.087 0.476 10 30 ACEERM C#CCC(=O)NC[C@H](C)CC(=O)[O-] 235101965 572067161 /nfs/dbraw/zinc/06/71/61/572067161.db2.gz JNNVMVUPKCEQEN-SSDOTTSWSA-N -1 0 183.207 0.237 10 30 ACEERM C#CCC(=O)NCC[C@H](C)C(=O)[O-] 235104113 572068517 /nfs/dbraw/zinc/06/85/17/572068517.db2.gz ZYECOLMHUQRRHQ-ZETCQYMHSA-N -1 0 183.207 0.237 10 30 ACEERM C[C@H](S)CS(=O)(=O)[O-] 34286860 572069590 /nfs/dbraw/zinc/06/95/90/572069590.db2.gz NQAAZYRPQDGORT-VKHMYHEASA-N -1 0 156.228 0.193 10 30 ACEERM C#C[C@@H](C)OC[C@@H](OCC)C(=O)[O-] 233770323 572070358 /nfs/dbraw/zinc/07/03/58/572070358.db2.gz PTTUCZSWFQHJFG-HTQZYQBOSA-N -1 0 186.207 0.514 10 30 ACEERM C#CCCC(=O)NC[C@H](C)CC(=O)[O-] 235103781 572074386 /nfs/dbraw/zinc/07/43/86/572074386.db2.gz KFFMLERXIIBVPL-MRVPVSSYSA-N -1 0 197.234 0.627 10 30 ACEERM C=CC(=O)CCS(=O)(=O)[O-] 34334701 572074622 /nfs/dbraw/zinc/07/46/22/572074622.db2.gz MJIFFWRTVONWNO-UHFFFAOYSA-N -1 0 164.182 0.019 10 30 ACEERM C#CCCC(=O)NC[C@H](C)C(=O)[O-] 235103731 572075640 /nfs/dbraw/zinc/07/56/40/572075640.db2.gz QYYVZGNEWAUZEH-ZETCQYMHSA-N -1 0 183.207 0.237 10 30 ACEERM N#C[C@@H]1OCCC[C@@H]1CC(=O)[O-] 34408217 572078516 /nfs/dbraw/zinc/07/85/16/572078516.db2.gz BXAUMXKWIQFJDE-RQJHMYQMSA-N -1 0 169.180 0.780 10 30 ACEERM N#CCC/C=C/C(=O)[O-] 34410703 572078741 /nfs/dbraw/zinc/07/87/41/572078741.db2.gz HXQAWOPVFFYFCG-DUXPYHPUSA-N -1 0 125.127 0.931 10 30 ACEERM N#CCN1CCC(OCC(=O)[O-])CC1 82666290 572079391 /nfs/dbraw/zinc/07/93/91/572079391.db2.gz OCYWIHNQCJHOFN-UHFFFAOYSA-N -1 0 198.222 0.076 10 30 ACEERM N#CC[C@@H]1C[C@@H](CC(=O)[O-])OCO1 34441166 572081478 /nfs/dbraw/zinc/08/14/78/572081478.db2.gz NQBYEJLHBFEXPZ-RQJHMYQMSA-N -1 0 185.179 0.506 10 30 ACEERM N#CC[C@@H]1C[C@H](CC(=O)[O-])OCO1 34441168 572081248 /nfs/dbraw/zinc/08/12/48/572081248.db2.gz NQBYEJLHBFEXPZ-RNFRBKRXSA-N -1 0 185.179 0.506 10 30 ACEERM C#CCOCc1ccnc(C(=O)[O-])c1 82668815 572082063 /nfs/dbraw/zinc/08/20/63/572082063.db2.gz WVCRCRRBTMMWGC-UHFFFAOYSA-N -1 0 191.186 0.930 10 30 ACEERM N#CC[C@H]1C[C@@H](CC(=O)[O-])OCO1 34441165 572081602 /nfs/dbraw/zinc/08/16/02/572081602.db2.gz NQBYEJLHBFEXPZ-BQBZGAKWSA-N -1 0 185.179 0.506 10 30 ACEERM N#CC[C@H]1C[C@H](CC(=O)[O-])OCO1 34441167 572082048 /nfs/dbraw/zinc/08/20/48/572082048.db2.gz NQBYEJLHBFEXPZ-NKWVEPMBSA-N -1 0 185.179 0.506 10 30 ACEERM CC(=O)C(=CC(=O)[O-])C(C)=O 34454881 572084213 /nfs/dbraw/zinc/08/42/13/572084213.db2.gz QKERKGJGTOWJER-UHFFFAOYSA-N -1 0 156.137 0.175 10 30 ACEERM COC1=CC(=O)CC1=CC(=O)[O-] 34540162 572091507 /nfs/dbraw/zinc/09/15/07/572091507.db2.gz FVIHLJXKBGARLS-HWKANZROSA-N -1 0 168.148 0.501 10 30 ACEERM CCc1[n-]c(=O)oc1C#N 34559735 572092259 /nfs/dbraw/zinc/09/22/59/572092259.db2.gz CZYBISUIAPQPDX-UHFFFAOYSA-N -1 0 138.126 0.814 10 30 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186.207 0.437 10 30 ACEERM C[C@H](C#N)N(C)CCCC(=O)[O-] 43518307 572193646 /nfs/dbraw/zinc/19/36/46/572193646.db2.gz NAVLLRNHRAYJPQ-SSDOTTSWSA-N -1 0 170.212 0.695 10 30 ACEERM C[C@H](C#N)N(C)CCC(=O)[O-] 43518257 572193700 /nfs/dbraw/zinc/19/37/00/572193700.db2.gz SNGKDTWZQZMLJC-ZCFIWIBFSA-N -1 0 156.185 0.305 10 30 ACEERM C=CCOC(=O)NCCCC(=O)[O-] 70199588 572194327 /nfs/dbraw/zinc/19/43/27/572194327.db2.gz IKYFTBHBUHRVGO-UHFFFAOYSA-N -1 0 187.195 0.763 10 30 ACEERM C=CCOC(=O)N[C@@H](CC)C(=O)[O-] 70199592 572194810 /nfs/dbraw/zinc/19/48/10/572194810.db2.gz NBPYBDKNAIOJQY-LURJTMIESA-N -1 0 187.195 0.762 10 30 ACEERM C=CCOC(=O)N[C@H](C)CC(=O)[O-] 70199598 572194836 /nfs/dbraw/zinc/19/48/36/572194836.db2.gz WURBGMZJOLLGHH-ZCFIWIBFSA-N -1 0 187.195 0.762 10 30 ACEERM CCCN(CC(=O)[O-])[C@@H](C)C#N 43518265 572195726 /nfs/dbraw/zinc/19/57/26/572195726.db2.gz BTLCGVAVPHPIGV-ZETCQYMHSA-N -1 0 170.212 0.695 10 30 ACEERM C=CCOC(=O)N[C@@H](C)CC(=O)[O-] 70199597 572195894 /nfs/dbraw/zinc/19/58/94/572195894.db2.gz WURBGMZJOLLGHH-LURJTMIESA-N -1 0 187.195 0.762 10 30 ACEERM C[C@H](C#N)[S@@](=O)CCC(=O)[O-] 43518943 572196093 /nfs/dbraw/zinc/19/60/93/572196093.db2.gz AKWBEJVIYCNZOV-BLTYZCFWSA-N -1 0 175.209 0.122 10 30 ACEERM C[C@H](C#N)[S@](=O)CCC(=O)[O-] 43518948 572196109 /nfs/dbraw/zinc/19/61/09/572196109.db2.gz AKWBEJVIYCNZOV-GCXOYZPQSA-N -1 0 175.209 0.122 10 30 ACEERM CC[C@H](C#N)N(C)CC(=O)[O-] 43543360 572197792 /nfs/dbraw/zinc/19/77/92/572197792.db2.gz XOQSUAUYPCLPKQ-ZCFIWIBFSA-N -1 0 156.185 0.305 10 30 ACEERM CC[C@@H](C#N)N(C)CC(=O)[O-] 43543359 572198307 /nfs/dbraw/zinc/19/83/07/572198307.db2.gz XOQSUAUYPCLPKQ-LURJTMIESA-N -1 0 156.185 0.305 10 30 ACEERM N#CCCCn1nccc1C(=O)[O-] 70210931 572199443 /nfs/dbraw/zinc/19/94/43/572199443.db2.gz WJAPMRMNEVXBNN-UHFFFAOYSA-N -1 0 179.179 0.885 10 30 ACEERM C#CCCC(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 235180470 572200497 /nfs/dbraw/zinc/20/04/97/572200497.db2.gz ASHVLVHBBLCXBD-HTQZYQBOSA-N -1 0 197.234 0.625 10 30 ACEERM C#CCCC(=O)N[C@H](C)[C@H](C)C(=O)[O-] 235180537 572202159 /nfs/dbraw/zinc/20/21/59/572202159.db2.gz ASHVLVHBBLCXBD-JGVFFNPUSA-N -1 0 197.234 0.625 10 30 ACEERM COC1=CC(=O)C(=O)C(C)=C1[O-] 43606110 572202495 /nfs/dbraw/zinc/20/24/95/572202495.db2.gz KGGCKPCQFGNZTC-UHFFFAOYSA-N -1 0 168.148 0.501 10 30 biogenic ACEERM C=C[C@@H](OC1CCOCC1)C(=O)[O-] 300974721 572202800 /nfs/dbraw/zinc/20/28/00/572202800.db2.gz HMIWGLKIRRZSCX-MRVPVSSYSA-N -1 0 186.207 0.821 10 30 ACEERM C#C[C@H](NC(=O)NCC(=O)[O-])C(C)C 300974541 572204366 /nfs/dbraw/zinc/20/43/66/572204366.db2.gz SOZKNTITNIZTBG-ZETCQYMHSA-N -1 0 198.222 0.028 10 30 ACEERM C[C@@H](C(=O)[O-])n1ccnc1C=NO 393352422 572204545 /nfs/dbraw/zinc/20/45/45/572204545.db2.gz ZKJGHISAUSDYRI-YFKPBYRVSA-N -1 0 183.167 0.337 10 30 ACEERM C#C[C@@H](C)NCc1cc(C(=O)[O-])no1 235187318 572206548 /nfs/dbraw/zinc/20/65/48/572206548.db2.gz SXFJBKXIJBURNR-ZCFIWIBFSA-N -1 0 194.190 0.484 10 30 ACEERM C=C[C@@](O)(C(=O)[O-])C(F)(F)F 140403428 572209584 /nfs/dbraw/zinc/20/95/84/572209584.db2.gz DBYHTMVEZYOEKF-SCSAIBSYSA-N -1 0 170.086 0.550 10 30 ACEERM C=C[C@](O)(C(=O)[O-])C(F)(F)F 140403582 572209750 /nfs/dbraw/zinc/20/97/50/572209750.db2.gz DBYHTMVEZYOEKF-BYPYZUCNSA-N -1 0 170.086 0.550 10 30 ACEERM CC1=C(C)C([O-])=CC(=O)C1=O 36437684 572209811 /nfs/dbraw/zinc/20/98/11/572209811.db2.gz HTNLYEAVUQIHIL-UHFFFAOYSA-N -1 0 152.149 0.917 10 30 ACEERM C=CCOC#CC(=O)[O-] 20230833 572210301 /nfs/dbraw/zinc/21/03/01/572210301.db2.gz HDYMOEIEUCTKGU-UHFFFAOYSA-N -1 0 126.111 0.235 10 30 ACEERM COC1=CC(=O)C=C[C@]1(C)C(=O)[O-] 36448274 572211601 /nfs/dbraw/zinc/21/16/01/572211601.db2.gz OZBDBFAGPSJCAR-VIFPVBQESA-N -1 0 182.175 0.747 10 30 ACEERM O=CCC1(CCC(=O)[O-])OCCO1 36456111 572212282 /nfs/dbraw/zinc/21/22/82/572212282.db2.gz KEPHSEOUCSHRRR-UHFFFAOYSA-N -1 0 188.179 0.183 10 30 ACEERM CC[C@H](C#N)N1CCO[C@H](C(=O)[O-])C1 43704940 572213535 /nfs/dbraw/zinc/21/35/35/572213535.db2.gz UQGHKPYSNLAVRX-SFYZADRCSA-N -1 0 198.222 0.074 10 30 ACEERM C#CC[C@H]1C(=O)CC[C@@H]1C(=O)[O-] 196208774 572216117 /nfs/dbraw/zinc/21/61/17/572216117.db2.gz DTUCJTNEQKBMQD-RQJHMYQMSA-N -1 0 166.176 0.690 10 30 ACEERM C#CC[C@H]1C(=O)CC[C@H]1C(=O)[O-] 196208763 572216189 /nfs/dbraw/zinc/21/61/89/572216189.db2.gz DTUCJTNEQKBMQD-RNFRBKRXSA-N -1 0 166.176 0.690 10 30 ACEERM CCSN[C@@H](CS)C(=O)[O-] 140434303 572216620 /nfs/dbraw/zinc/21/66/20/572216620.db2.gz RSMDLVVVSLEAHN-BYPYZUCNSA-N -1 0 181.282 0.627 10 30 ACEERM C#CC[C@@H]1C(=O)CC[C@@H]1C(=O)[O-] 196208782 572216634 /nfs/dbraw/zinc/21/66/34/572216634.db2.gz DTUCJTNEQKBMQD-BQBZGAKWSA-N -1 0 166.176 0.690 10 30 ACEERM C#CC[C@@H]1C(=O)CC[C@H]1C(=O)[O-] 196208768 572216660 /nfs/dbraw/zinc/21/66/60/572216660.db2.gz DTUCJTNEQKBMQD-NKWVEPMBSA-N -1 0 166.176 0.690 10 30 ACEERM C=C[C@H](O)[C@@H](CCCCO)C(=O)[O-] 211304712 572216822 /nfs/dbraw/zinc/21/68/22/572216822.db2.gz QWDSRVKZLJTZPB-SFYZADRCSA-N -1 0 188.223 0.397 10 30 ACEERM C=C[C@H](C(=O)[O-])n1ccc([N+](=O)[O-])n1 300981673 572217697 /nfs/dbraw/zinc/21/76/97/572217697.db2.gz IFOLQXQKYLCXFH-RXMQYKEDSA-N -1 0 197.150 0.603 10 30 ACEERM C#CCN(C)Cc1nc(C(=O)[O-])co1 387495186 572217913 /nfs/dbraw/zinc/21/79/13/572217913.db2.gz WZAQVMCKDOZMNK-UHFFFAOYSA-N -1 0 194.190 0.438 10 30 ACEERM C#CCC(=O)NC[C@@](C)(CC)C(=O)[O-] 234116918 572218265 /nfs/dbraw/zinc/21/82/65/572218265.db2.gz UWCTVEWEAOVHDB-SNVBAGLBSA-N -1 0 197.234 0.627 10 30 ACEERM C=C[C@@H](C(=O)[O-])n1ccc([N+](=O)[O-])n1 300981675 572218404 /nfs/dbraw/zinc/21/84/04/572218404.db2.gz IFOLQXQKYLCXFH-YFKPBYRVSA-N -1 0 197.150 0.603 10 30 ACEERM N#C[C@@H](C(=O)[O-])[C@H]1CCC(=O)C1 687822431 572220519 /nfs/dbraw/zinc/22/05/19/572220519.db2.gz YSGCCISWLCVOLH-CAHLUQPWSA-N -1 0 167.164 0.580 10 30 ACEERM N#C[C@@H](C(=O)[O-])[C@@H]1CCC(=O)C1 687822433 572220700 /nfs/dbraw/zinc/22/07/00/572220700.db2.gz YSGCCISWLCVOLH-IYSWYEEDSA-N -1 0 167.164 0.580 10 30 ACEERM N#C[C@H](C(=O)[O-])[C@@H]1CCC(=O)C1 687822434 572222439 /nfs/dbraw/zinc/22/24/39/572222439.db2.gz YSGCCISWLCVOLH-VDTYLAMSSA-N -1 0 167.164 0.580 10 30 ACEERM N#C[C@H](C(=O)[O-])[C@H]1CCC(=O)C1 687822432 572222571 /nfs/dbraw/zinc/22/25/71/572222571.db2.gz YSGCCISWLCVOLH-FSPLSTOPSA-N -1 0 167.164 0.580 10 30 ACEERM C=C[C@H](OCC(F)F)C(=O)[O-] 300986085 572223674 /nfs/dbraw/zinc/22/36/74/572223674.db2.gz IUTDHISGPZKWQB-BYPYZUCNSA-N -1 0 166.123 0.907 10 30 ACEERM C=C[C@@H](OCC(F)F)C(=O)[O-] 300986086 572225338 /nfs/dbraw/zinc/22/53/38/572225338.db2.gz IUTDHISGPZKWQB-SCSAIBSYSA-N -1 0 166.123 0.907 10 30 ACEERM C=C[C@H](OC[C@@H]1CCOC1)C(=O)[O-] 300990912 572226490 /nfs/dbraw/zinc/22/64/90/572226490.db2.gz JICJQYKGGLMADA-SFYZADRCSA-N -1 0 186.207 0.679 10 30 ACEERM CC(C)(C)C#CC[C@@H](NC=O)C(=O)[O-] 300719688 572227348 /nfs/dbraw/zinc/22/73/48/572227348.db2.gz BAESRBLMECEZNB-MRVPVSSYSA-N -1 0 197.234 0.625 10 30 ACEERM C#CCONC/C=C(\C)C(=O)[O-] 393365702 572227595 /nfs/dbraw/zinc/22/75/95/572227595.db2.gz CWTNEOGMBMSESP-QPJJXVBHSA-N -1 0 169.180 0.172 10 30 ACEERM 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/nfs/dbraw/zinc/82/69/95/572826995.db2.gz BHELFSGADURGJM-SECBINFHSA-N -1 0 195.218 0.379 10 30 ACEERM C=C(Cn1cc(C#N)cn1)C(=O)[O-] 306941450 572828478 /nfs/dbraw/zinc/82/84/78/572828478.db2.gz DDYNLPVUPTWTBI-UHFFFAOYSA-N -1 0 177.163 0.396 10 30 ACEERM C[C@H](C#N)N1CCC[C@H](C(=O)[O-])C1 49934163 572828598 /nfs/dbraw/zinc/82/85/98/572828598.db2.gz HNBWFSPVXGOEPO-SFYZADRCSA-N -1 0 182.223 0.695 10 30 ACEERM C=C1C(=O)O[C@@H](C(=O)[O-])[C@@H]1CCC 306927516 572829518 /nfs/dbraw/zinc/82/95/18/572829518.db2.gz UMIRDYGSSPYJKQ-RNFRBKRXSA-N -1 0 184.191 0.969 10 30 ACEERM C#CC[C@@](CC=C)(C(N)=O)C(=O)[O-] 238570926 572829898 /nfs/dbraw/zinc/82/98/98/572829898.db2.gz DZVWPNPEQQXRPH-SECBINFHSA-N -1 0 181.191 0.142 10 30 ACEERM CC#CC(=O)N[C@H](C(=O)[O-])C1CCC1 306999863 572829935 /nfs/dbraw/zinc/82/99/35/572829935.db2.gz BHELFSGADURGJM-VIFPVBQESA-N -1 0 195.218 0.379 10 30 ACEERM C=CCCCOC[C@@](C)(O)C(=O)[O-] 85847949 572830325 /nfs/dbraw/zinc/83/03/25/572830325.db2.gz PLARZRILIUSGPH-SECBINFHSA-N -1 0 188.223 0.805 10 30 ACEERM N#Cc1cc2c(cc1[O-])C(=O)C[C@H]2[NH3+] 713763094 572830541 /nfs/dbraw/zinc/83/05/41/572830541.db2.gz OMUBYYUXUDBTKS-MRVPVSSYSA-N -1 0 188.186 0.850 10 30 ACEERM C=CCCCOC[C@](C)(O)C(=O)[O-] 85847953 572831555 /nfs/dbraw/zinc/83/15/55/572831555.db2.gz PLARZRILIUSGPH-VIFPVBQESA-N -1 0 188.223 0.805 10 30 ACEERM N#Cc1cc2c(cc1[O-])C(=O)C[C@@H]2[NH3+] 713763097 572831927 /nfs/dbraw/zinc/83/19/27/572831927.db2.gz OMUBYYUXUDBTKS-QMMMGPOBSA-N -1 0 188.186 0.850 10 30 ACEERM O=C([O-])/C=C/C#CBr 306994065 572832411 /nfs/dbraw/zinc/83/24/11/572832411.db2.gz MNOAPGXOJSYFBR-HNQUOIGGSA-N -1 0 174.981 0.983 10 30 ACEERM N#Cc1nc(N2CC=CC=N2)[n-]c1C#N 238582232 572833727 /nfs/dbraw/zinc/83/37/27/572833727.db2.gz HNWMNXGJSOATNH-UHFFFAOYSA-N -1 0 198.189 0.515 10 30 ACEERM C=CCCOCC(=O)[N-]OCC 308142623 572834558 /nfs/dbraw/zinc/83/45/58/572834558.db2.gz IDBGXELXSIFCCV-UHFFFAOYSA-N -1 0 173.212 0.647 10 30 ACEERM N#CCc1cccc([C@H](O)C(=O)[O-])c1 713764645 572836010 /nfs/dbraw/zinc/83/60/10/572836010.db2.gz WFUKUNKVYKYQQV-VIFPVBQESA-N -1 0 191.186 0.871 10 30 ACEERM N#CCc1cccc([C@@H](O)C(=O)[O-])c1 713764643 572836519 /nfs/dbraw/zinc/83/65/19/572836519.db2.gz WFUKUNKVYKYQQV-SECBINFHSA-N -1 0 191.186 0.871 10 30 ACEERM C=C(CNCc1ncc(C)o1)C(=O)[O-] 231659377 572838925 /nfs/dbraw/zinc/83/89/25/572838925.db2.gz KDLQFQQGSNGSIO-UHFFFAOYSA-N -1 0 196.206 0.713 10 30 ACEERM C=C(CN(O)CC)C(=O)[O-] 306975225 572839283 /nfs/dbraw/zinc/83/92/83/572839283.db2.gz YCUUARYXVJGWMM-UHFFFAOYSA-N -1 0 145.158 0.338 10 30 ACEERM C=C(C)CC[C@H](O)C(=O)[O-] 306982339 572841569 /nfs/dbraw/zinc/84/15/69/572841569.db2.gz JHAQRZBYFKHCKX-LURJTMIESA-N -1 0 144.170 0.788 10 30 ACEERM C#CCO[N-]C(=O)[C@@H](F)C(C)C 307958718 572842186 /nfs/dbraw/zinc/84/21/86/572842186.db2.gz IESXEPBNMBELHR-ZETCQYMHSA-N -1 0 173.187 0.662 10 30 ACEERM C=C(C)CC[C@@H](O)C(=O)[O-] 306982340 572842362 /nfs/dbraw/zinc/84/23/62/572842362.db2.gz JHAQRZBYFKHCKX-ZCFIWIBFSA-N -1 0 144.170 0.788 10 30 ACEERM C#CCO[N-]C(=O)[C@H](F)C(C)C 307958717 572844533 /nfs/dbraw/zinc/84/45/33/572844533.db2.gz IESXEPBNMBELHR-SSDOTTSWSA-N -1 0 173.187 0.662 10 30 ACEERM C=C(CN1C[C@@H](C)[C@H](C)C1=O)C(=O)[O-] 306990355 572847689 /nfs/dbraw/zinc/84/76/89/572847689.db2.gz TWIWWQZKMOPYFM-SVRRBLITSA-N -1 0 197.234 0.742 10 30 ACEERM C#CC(=O)NC[C@@H](CC)CC(=O)[O-] 87980718 572851351 /nfs/dbraw/zinc/85/13/51/572851351.db2.gz PNGAQXWXCRHBJF-ZETCQYMHSA-N -1 0 183.207 0.237 10 30 ACEERM C=C1C(=O)O[C@H](C(=O)[O-])[C@@H]1CCC 306927517 572851649 /nfs/dbraw/zinc/85/16/49/572851649.db2.gz UMIRDYGSSPYJKQ-RQJHMYQMSA-N -1 0 184.191 0.969 10 30 ACEERM C#CC(=O)NC[C@H](CC)CC(=O)[O-] 87980719 572852503 /nfs/dbraw/zinc/85/25/03/572852503.db2.gz PNGAQXWXCRHBJF-SSDOTTSWSA-N -1 0 183.207 0.237 10 30 ACEERM C=CCC(=O)NC[C@@H](C)CC(=O)[O-] 87980326 572852343 /nfs/dbraw/zinc/85/23/43/572852343.db2.gz RKKFROXDVQVYSZ-ZETCQYMHSA-N -1 0 185.223 0.790 10 30 ACEERM C=C(CN1C[C@H](C)[C@H](C)C1=O)C(=O)[O-] 306990356 572852574 /nfs/dbraw/zinc/85/25/74/572852574.db2.gz TWIWWQZKMOPYFM-XPUUQOCRSA-N -1 0 197.234 0.742 10 30 ACEERM C=C1C(=O)O[C@@H](C(=O)[O-])[C@H]1CCC 306927515 572852776 /nfs/dbraw/zinc/85/27/76/572852776.db2.gz UMIRDYGSSPYJKQ-NKWVEPMBSA-N -1 0 184.191 0.969 10 30 ACEERM CC(=NNC(C)(C)C)C(=O)[O-] 393484794 572852947 /nfs/dbraw/zinc/85/29/47/572852947.db2.gz NXRWKUKZMVVDIA-UHFFFAOYSA-N -1 0 158.201 0.835 10 30 ACEERM O=CCCC1(O)CC(C(=O)[O-])C1 307963700 572853564 /nfs/dbraw/zinc/85/35/64/572853564.db2.gz OZPAMVZONUQFEQ-UHFFFAOYSA-N -1 0 172.180 0.191 10 30 ACEERM C#CCON=c1nc(OC)cc[n-]1 306988798 572853943 /nfs/dbraw/zinc/85/39/43/572853943.db2.gz RLAFECYELLMFLQ-UHFFFAOYSA-N -1 0 179.179 0.462 10 30 ACEERM Cc1oc(C(=O)[O-])c(N)c1C#N 75466289 572855130 /nfs/dbraw/zinc/85/51/30/572855130.db2.gz DOIIOENBMATGQC-UHFFFAOYSA-N -1 0 166.136 0.740 10 30 ACEERM C#CCNC(=O)NC[C@@H](C)CC(=O)[O-] 87982245 572855134 /nfs/dbraw/zinc/85/51/34/572855134.db2.gz YGFRZYDNYSGZRH-ZETCQYMHSA-N -1 0 198.222 0.030 10 30 ACEERM C=C(CN1C[C@H](C)[C@@H](C)C1=O)C(=O)[O-] 306990354 572855749 /nfs/dbraw/zinc/85/57/49/572855749.db2.gz TWIWWQZKMOPYFM-POYBYMJQSA-N -1 0 197.234 0.742 10 30 ACEERM CCc1oc(C(=O)[O-])c(N)c1C#N 75466296 572856961 /nfs/dbraw/zinc/85/69/61/572856961.db2.gz ABTJTJZBWIKMLA-UHFFFAOYSA-N -1 0 180.163 0.994 10 30 ACEERM C#CCNC(=O)NC[C@H](C)CC(=O)[O-] 87982246 572856775 /nfs/dbraw/zinc/85/67/75/572856775.db2.gz YGFRZYDNYSGZRH-SSDOTTSWSA-N -1 0 198.222 0.030 10 30 ACEERM C=CCN(C=O)CCC(=O)[O-] 75543017 572859162 /nfs/dbraw/zinc/85/91/62/572859162.db2.gz CHCODWDKPBAMAN-UHFFFAOYSA-N -1 0 157.169 0.106 10 30 ACEERM C=CCC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087241 572861041 /nfs/dbraw/zinc/86/10/41/572861041.db2.gz XMOFZTDTACWTLO-HTQZYQBOSA-N -1 0 195.218 0.708 10 30 ACEERM C=CCNC(=O)C[C@@H](C)C(=O)[O-] 118701205 572861601 /nfs/dbraw/zinc/86/16/01/572861601.db2.gz AULYMTRDNCAPGL-ZCFIWIBFSA-N -1 0 171.196 0.399 10 30 ACEERM C=CCS(=O)(=O)C[C@H](C)C(=O)[O-] 118698381 572861806 /nfs/dbraw/zinc/86/18/06/572861806.db2.gz BELCHGZQQGUJRG-LURJTMIESA-N -1 0 192.236 0.308 10 30 ACEERM CCOC(=O)N[C@@H](CS)C(=O)[O-] 118709221 572861885 /nfs/dbraw/zinc/86/18/85/572861885.db2.gz RUPSHIGZHIHLOO-BYPYZUCNSA-N -1 0 193.224 0.116 10 30 ACEERM CCOC(=O)N[C@H](CS)C(=O)[O-] 118709227 572862131 /nfs/dbraw/zinc/86/21/31/572862131.db2.gz RUPSHIGZHIHLOO-SCSAIBSYSA-N -1 0 193.224 0.116 10 30 ACEERM C=CCNC(=O)C[C@H](C)C(=O)[O-] 118701217 572862602 /nfs/dbraw/zinc/86/26/02/572862602.db2.gz AULYMTRDNCAPGL-LURJTMIESA-N -1 0 171.196 0.399 10 30 ACEERM C=CCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087240 572863019 /nfs/dbraw/zinc/86/30/19/572863019.db2.gz XMOFZTDTACWTLO-SFYZADRCSA-N -1 0 195.218 0.708 10 30 ACEERM C=CCS[C@H](CO)C(=O)[O-] 307048799 572863513 /nfs/dbraw/zinc/86/35/13/572863513.db2.gz GGJJOYNMXBVFNV-RXMQYKEDSA-N -1 0 162.210 0.351 10 30 ACEERM N#CCC[C@H]1OCC[C@@H]1C(=O)[O-] 75557437 572863768 /nfs/dbraw/zinc/86/37/68/572863768.db2.gz RYDNJXPPAKWSSI-NKWVEPMBSA-N -1 0 169.180 0.780 10 30 ACEERM N#CCC[C@@H]1OCC[C@@H]1C(=O)[O-] 75557440 572863981 /nfs/dbraw/zinc/86/39/81/572863981.db2.gz RYDNJXPPAKWSSI-BQBZGAKWSA-N -1 0 169.180 0.780 10 30 ACEERM O=C([O-])CCC1=C[C@@H](O)CC1=O 75558562 572864218 /nfs/dbraw/zinc/86/42/18/572864218.db2.gz OCADEEGJGAGQLG-ZCFIWIBFSA-N -1 0 170.164 0.111 10 30 ACEERM C#CC[NH2+][C@@]1(C(=O)[O-])COC(C)(C)C1 307058371 572864590 /nfs/dbraw/zinc/86/45/90/572864590.db2.gz FVNKUQBBENVISC-SNVBAGLBSA-N -1 0 197.234 0.232 10 30 ACEERM N#CCC[C@@H]1OCC[C@H]1C(=O)[O-] 75557435 572864784 /nfs/dbraw/zinc/86/47/84/572864784.db2.gz RYDNJXPPAKWSSI-RQJHMYQMSA-N -1 0 169.180 0.780 10 30 ACEERM C=CCN(C=O)[C@H](C)CC(=O)[O-] 75560833 572864925 /nfs/dbraw/zinc/86/49/25/572864925.db2.gz QURMSHLTTQTSAB-SSDOTTSWSA-N -1 0 171.196 0.494 10 30 ACEERM C=CCN(C=O)[C@@H](C)CC(=O)[O-] 75560829 572865030 /nfs/dbraw/zinc/86/50/30/572865030.db2.gz QURMSHLTTQTSAB-ZETCQYMHSA-N -1 0 171.196 0.494 10 30 ACEERM CC(=O)CCC(=O)/C=C/C(=O)[O-] 75558593 572865043 /nfs/dbraw/zinc/86/50/43/572865043.db2.gz ULJMMHIMFAPBIA-SNAWJCMRSA-N -1 0 170.164 0.566 10 30 ACEERM N#CCC[C@H]1OCC[C@H]1C(=O)[O-] 75557432 572865225 /nfs/dbraw/zinc/86/52/25/572865225.db2.gz RYDNJXPPAKWSSI-RNFRBKRXSA-N -1 0 169.180 0.780 10 30 ACEERM O=C([O-])CCC1=C[C@H](O)CC1=O 75558568 572865416 /nfs/dbraw/zinc/86/54/16/572865416.db2.gz OCADEEGJGAGQLG-LURJTMIESA-N -1 0 170.164 0.111 10 30 ACEERM CCC(C)=CC(=O)C(=O)[O-] 307089856 572866482 /nfs/dbraw/zinc/86/64/82/572866482.db2.gz OZQYVIVFZBXNLU-UHFFFAOYSA-N -1 0 142.154 0.996 10 30 ACEERM COC(=O)c1[n-]c(C#N)cc1C#N 75565040 572867841 /nfs/dbraw/zinc/86/78/41/572867841.db2.gz IZPCHXUBEGRZIP-UHFFFAOYSA-N -1 0 175.147 0.545 10 30 ACEERM CCOC(=O)C1N=NC(C#N)=C1[O-] 75570404 572868990 /nfs/dbraw/zinc/86/89/90/572868990.db2.gz QNPPHWGECFSEKO-UHFFFAOYSA-N -1 0 181.151 0.164 10 30 ACEERM C=CC[C@]1(C)OC(=O)C[C@H]1C(=O)[O-] 75576420 572869000 /nfs/dbraw/zinc/86/90/00/572869000.db2.gz HFYWRGQIUZSXLN-RCOVLWMOSA-N -1 0 184.191 0.969 10 30 ACEERM C[C@H]1C(C#N)=C([O-])N(C)C(=O)N1C 75570556 572869082 /nfs/dbraw/zinc/86/90/82/572869082.db2.gz FQSNUGXZECUJBX-NTSWFWBYSA-N -1 0 181.195 0.038 10 30 ACEERM C[C@H]1C(C#N)=C([O-])N(C)C(=O)N1C 75570553 572869224 /nfs/dbraw/zinc/86/92/24/572869224.db2.gz FQSNUGXZECUJBX-WDSKDSINSA-N -1 0 181.195 0.038 10 30 ACEERM O=C([O-])COC(CS)CS 75576040 572869339 /nfs/dbraw/zinc/86/93/39/572869339.db2.gz XHWPHMTWIFMGFT-UHFFFAOYSA-N -1 0 182.266 0.316 10 30 ACEERM C[C@@H]1C(C#N)=C([O-])N(C)C(=O)N1C 75570552 572869344 /nfs/dbraw/zinc/86/93/44/572869344.db2.gz FQSNUGXZECUJBX-RITPCOANSA-N -1 0 181.195 0.038 10 30 ACEERM C=CC[C@@]1(C)OC(=O)C[C@@H]1C(=O)[O-] 75576423 572869422 /nfs/dbraw/zinc/86/94/22/572869422.db2.gz HFYWRGQIUZSXLN-HZGVNTEJSA-N -1 0 184.191 0.969 10 30 ACEERM C=CC[C@]1(C)OC(=O)C[C@@H]1C(=O)[O-] 75576422 572869669 /nfs/dbraw/zinc/86/96/69/572869669.db2.gz HFYWRGQIUZSXLN-MUWHJKNJSA-N -1 0 184.191 0.969 10 30 ACEERM CC(C)(C)N(CC#N)CC(=O)[O-] 86137491 572870524 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169.180 0.250 10 30 ACEERM C=C1CCCN([C@@H](C)C(=O)[O-])C1=O 75576237 166147724 /nfs/dbraw/zinc/14/77/24/166147724.db2.gz HKLWHGLRIAUDQU-ZETCQYMHSA-N -1 0 183.207 0.638 10 30 ACEERM C=C1C[C@H](C(=O)[O-])CC1=O 39204656 166148462 /nfs/dbraw/zinc/14/84/62/166148462.db2.gz NKTFFPGLIDNMPI-YFKPBYRVSA-N -1 0 140.138 0.606 10 30 ACEERM C=C1C[C@H](C(=O)[O-])[C@H]([C@H]([NH3+])C(=O)[O-])C1 26473100 166149334 /nfs/dbraw/zinc/14/93/34/166149334.db2.gz KHLMWBMRPCZUQQ-VQVTYTSYSA-N -1 0 199.206 0.065 10 30 ACEERM C=C1C[C@@H](C(=O)[O-])CC1=O 39204657 166149967 /nfs/dbraw/zinc/14/99/67/166149967.db2.gz NKTFFPGLIDNMPI-RXMQYKEDSA-N -1 0 140.138 0.606 10 30 ACEERM C=CC/C(=N\[O-])C(C)=O 34253035 166162407 /nfs/dbraw/zinc/16/24/07/166162407.db2.gz LQOJNPVYPMXTIL-VOTSOKGWSA-N -1 0 127.143 0.982 10 30 ACEERM C=CCC(O)(CC=C)C(=O)[O-] 38282157 166163186 /nfs/dbraw/zinc/16/31/86/166163186.db2.gz PEXRRCZEHZJXOU-UHFFFAOYSA-N -1 0 156.181 0.954 10 30 ACEERM C=CCC(=O)CCC(=O)[O-] 75528534 166163294 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C#CCn1nccc1C(=O)[O-] 70210911 343478931 /nfs/dbraw/zinc/47/89/31/343478931.db2.gz VFOGJPWZJGZVEL-UHFFFAOYSA-N -1 0 150.137 0.215 10 30 ACEERM C=C(Cl)CN1CC(C(=O)[O-])C1 70569627 343494561 /nfs/dbraw/zinc/49/45/61/343494561.db2.gz FLNKQRVXCSTCOC-UHFFFAOYSA-N -1 0 175.615 0.755 10 30 ACEERM C[C@H](Nc1cnc(C#N)cn1)C(=O)[O-] 70581072 343494949 /nfs/dbraw/zinc/49/49/49/343494949.db2.gz MFKRZCXGSRREMG-YFKPBYRVSA-N -1 0 192.178 0.233 10 30 ACEERM C#CC(=O)N1CCC[C@@]1(C)C(=O)[O-] 70617676 343503618 /nfs/dbraw/zinc/50/36/18/343503618.db2.gz QNEBBMNXFDMSFY-VIFPVBQESA-N -1 0 181.191 0.085 10 30 ACEERM C#CC(=O)N1CCC[C@]1(C)C(=O)[O-] 70617675 343503649 /nfs/dbraw/zinc/50/36/49/343503649.db2.gz QNEBBMNXFDMSFY-SECBINFHSA-N -1 0 181.191 0.085 10 30 ACEERM C[C@H](C#N)N1CCC[C@@]1(C)C(=O)[O-] 70618181 343503918 /nfs/dbraw/zinc/50/39/18/343503918.db2.gz VAHBLZJVQHQTDM-APPZFPTMSA-N -1 0 182.223 0.838 10 30 ACEERM C[C@@H](C#N)N1CCC[C@@]1(C)C(=O)[O-] 70618180 343504186 /nfs/dbraw/zinc/50/41/86/343504186.db2.gz VAHBLZJVQHQTDM-CBAPKCEASA-N -1 0 182.223 0.838 10 30 ACEERM C[C@]1(C(=O)[O-])CCCN1CC#N 70618144 343504231 /nfs/dbraw/zinc/50/42/31/343504231.db2.gz SYVXCOVQYKSUMH-MRVPVSSYSA-N -1 0 168.196 0.449 10 30 ACEERM N#C[C@@H]([N-]C(=O)C(F)(F)F)C1CC1 70650603 343518860 /nfs/dbraw/zinc/51/88/60/343518860.db2.gz OOAGMGQRPDVXQC-RXMQYKEDSA-N -1 0 192.140 0.967 10 30 ACEERM N#C[C@H]([N-]C(=O)C(F)(F)F)C1CC1 70650604 343518909 /nfs/dbraw/zinc/51/89/09/343518909.db2.gz OOAGMGQRPDVXQC-YFKPBYRVSA-N -1 0 192.140 0.967 10 30 ACEERM CCOCC#CC(=O)[O-] 70651667 343519288 /nfs/dbraw/zinc/51/92/88/343519288.db2.gz DRDPGZLWOIGRPB-UHFFFAOYSA-N -1 0 128.127 0.111 10 30 ACEERM C#CC(=O)Nc1cnccc1C(=O)[O-] 70655499 343520880 /nfs/dbraw/zinc/52/08/80/343520880.db2.gz AILPNINTYPNLNM-UHFFFAOYSA-N -1 0 190.158 0.352 10 30 ACEERM C=C(Cn1ccc(C)n1)C(=O)[O-] 70685023 343524752 /nfs/dbraw/zinc/52/47/52/343524752.db2.gz ONDXLYNCRMHUIP-UHFFFAOYSA-N -1 0 166.180 0.832 10 30 ACEERM C=C(Cn1nccc1C)C(=O)[O-] 70685127 343524860 /nfs/dbraw/zinc/52/48/60/343524860.db2.gz VXTCOZNSEMVHFE-UHFFFAOYSA-N -1 0 166.180 0.832 10 30 ACEERM CC#CCn1ncc(C(=O)[O-])c1C 70706863 343525962 /nfs/dbraw/zinc/52/59/62/343525962.db2.gz SALBEBVSWBICCL-UHFFFAOYSA-N -1 0 178.191 0.913 10 30 ACEERM C#CCn1ccc(C(=O)[O-])n1 70707187 343525986 /nfs/dbraw/zinc/52/59/86/343525986.db2.gz DJONMNVDJQMSAG-UHFFFAOYSA-N -1 0 150.137 0.215 10 30 ACEERM Cc1nn(CC#N)cc1C(=O)[O-] 70706525 343525996 /nfs/dbraw/zinc/52/59/96/343525996.db2.gz YSAHZKPXPNNITQ-UHFFFAOYSA-N -1 0 165.152 0.413 10 30 ACEERM Cc1nn([C@@H](C)C#N)cc1C(=O)[O-] 70706612 343525997 /nfs/dbraw/zinc/52/59/97/343525997.db2.gz SPZQVYWSKIBEIV-YFKPBYRVSA-N -1 0 179.179 0.974 10 30 ACEERM Cc1c(C(=O)[O-])cnn1CC#N 70706885 343526032 /nfs/dbraw/zinc/52/60/32/343526032.db2.gz PCHZLSPXYWMRHE-UHFFFAOYSA-N -1 0 165.152 0.413 10 30 ACEERM Cc1nn([C@H](C)C#N)cc1C(=O)[O-] 70706615 343526091 /nfs/dbraw/zinc/52/60/91/343526091.db2.gz SPZQVYWSKIBEIV-RXMQYKEDSA-N -1 0 179.179 0.974 10 30 ACEERM C#CCn1ncc(C(=O)[O-])c1C 70706794 343526107 /nfs/dbraw/zinc/52/61/07/343526107.db2.gz RSYRIZAZXNBZMM-UHFFFAOYSA-N -1 0 164.164 0.523 10 30 ACEERM CC#CCn1cc(C(=O)[O-])c(C)n1 70706478 343526183 /nfs/dbraw/zinc/52/61/83/343526183.db2.gz ZTAXOYNRRNKXDY-UHFFFAOYSA-N -1 0 178.191 0.913 10 30 ACEERM C#CCCn1cc(C(=O)[O-])c(C)n1 70706375 343526204 /nfs/dbraw/zinc/52/62/04/343526204.db2.gz ZSYDHBYTNMAWQT-UHFFFAOYSA-N -1 0 178.191 0.913 10 30 ACEERM C#CCn1cc(C(=O)[O-])c(C)n1 70706435 343526226 /nfs/dbraw/zinc/52/62/26/343526226.db2.gz UWUZFCVGXLXZDT-UHFFFAOYSA-N -1 0 164.164 0.523 10 30 ACEERM CC#CCn1ccc(C(=O)[O-])n1 70707228 343526228 /nfs/dbraw/zinc/52/62/28/343526228.db2.gz VFAZUTKGUFDAAO-UHFFFAOYSA-N -1 0 164.164 0.605 10 30 ACEERM C[C@@H](C#N)n1ccc(C(=O)[O-])n1 70707649 343526247 /nfs/dbraw/zinc/52/62/47/343526247.db2.gz OGLJSPGCRQXOSA-YFKPBYRVSA-N -1 0 165.152 0.666 10 30 ACEERM C#CCCn1nccc1C(=O)[O-] 70707767 343526437 /nfs/dbraw/zinc/52/64/37/343526437.db2.gz WQYREJASEMXMOU-UHFFFAOYSA-N -1 0 164.164 0.605 10 30 ACEERM CC#CCn1nccc1C(=O)[O-] 70707734 343526502 /nfs/dbraw/zinc/52/65/02/343526502.db2.gz NNRUDMIHZAOJKL-UHFFFAOYSA-N -1 0 164.164 0.605 10 30 ACEERM C[C@H](C#N)n1ccc(C(=O)[O-])n1 70707651 343526579 /nfs/dbraw/zinc/52/65/79/343526579.db2.gz OGLJSPGCRQXOSA-RXMQYKEDSA-N -1 0 165.152 0.666 10 30 ACEERM COc1ncccc1C#CC(=O)[O-] 70835905 343535894 /nfs/dbraw/zinc/53/58/94/343535894.db2.gz XDNHOCHWSGRRDX-UHFFFAOYSA-N -1 0 177.159 0.526 10 30 ACEERM Cc1n[nH]cc1C#CC(=O)[O-] 70835581 343535929 /nfs/dbraw/zinc/53/59/29/343535929.db2.gz KNCLPWWVVYUFTH-UHFFFAOYSA-N -1 0 150.137 0.154 10 30 ACEERM O=C([O-])C#CCC1CC1 70835638 343535962 /nfs/dbraw/zinc/53/59/62/343535962.db2.gz FVKOLNVCRALDMU-UHFFFAOYSA-N -1 0 124.139 0.875 10 30 ACEERM Cc1cccc(C#CC(=O)[O-])n1 70835537 343536082 /nfs/dbraw/zinc/53/60/82/343536082.db2.gz YGZOSEKMYVHTNG-UHFFFAOYSA-N -1 0 161.160 0.826 10 30 ACEERM Cc1cccnc1C#CC(=O)[O-] 70835779 343536106 /nfs/dbraw/zinc/53/61/06/343536106.db2.gz YCJKAGCMDORAOD-UHFFFAOYSA-N -1 0 161.160 0.826 10 30 ACEERM O=CCNc1ccc(C(=O)[O-])cc1 71618152 343556858 /nfs/dbraw/zinc/55/68/58/343556858.db2.gz OVDGWYSLPGTQFS-UHFFFAOYSA-N -1 0 179.175 0.996 10 30 ACEERM C=CCC[C@@H](O)C(=O)[O-] 78448856 343583294 /nfs/dbraw/zinc/58/32/94/343583294.db2.gz PMHULQGNEVCINV-RXMQYKEDSA-N -1 0 130.143 0.398 10 30 ACEERM CC(C)(C=O)CC(=O)[O-] 80641543 343592014 /nfs/dbraw/zinc/59/20/14/343592014.db2.gz OIUKJBJURCIFTN-UHFFFAOYSA-N -1 0 130.143 0.686 10 30 ACEERM C=CCN(CC(=O)[O-])C(C)=O 83822772 343624676 /nfs/dbraw/zinc/62/46/76/343624676.db2.gz AZQRPWIMBWINGQ-UHFFFAOYSA-N -1 0 157.169 0.106 10 30 ACEERM COCCC#CC(=O)[O-] 88189716 343669008 /nfs/dbraw/zinc/66/90/08/343669008.db2.gz UTDMYHQRURUGAD-UHFFFAOYSA-N -1 0 128.127 0.111 10 30 ACEERM Cc1c(C(=O)[O-])c(C#N)cc[n+]1[O-] 90563141 343676496 /nfs/dbraw/zinc/67/64/96/343676496.db2.gz LPCPSHRIKWIJJB-UHFFFAOYSA-N -1 0 178.147 0.198 10 30 ACEERM CC1=CC(=O)C(=C(C)[O-])C(=O)O1 100150244 343711795 /nfs/dbraw/zinc/71/17/95/343711795.db2.gz XFOHQPYIBGPKGL-ALCCZGGFSA-N -1 0 168.148 0.848 10 30 ACEERM C=CCOC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 104400492 343731405 /nfs/dbraw/zinc/73/14/05/343731405.db2.gz CLPDTMKFEGOUKD-LJGSYFOKSA-N -1 0 184.191 0.826 10 30 ACEERM C#Cc1ccc(N)c(C(=O)[O-])c1 104462486 343731996 /nfs/dbraw/zinc/73/19/96/343731996.db2.gz HRKNPIIBXMZZLH-UHFFFAOYSA-N -1 0 161.160 0.948 10 30 ACEERM C#Cc1ccc(C(=O)[O-])cc1N 104461430 343732057 /nfs/dbraw/zinc/73/20/57/343732057.db2.gz YJGUCBPPJRFCIE-UHFFFAOYSA-N -1 0 161.160 0.948 10 30 ACEERM C#CC[C@H](OC)C(=O)[O-] 104709503 343735695 /nfs/dbraw/zinc/73/56/95/343735695.db2.gz PCYHSAYJICLZNI-YFKPBYRVSA-N -1 0 128.127 0.109 10 30 ACEERM O=C([O-])C#CCCCCO 104736957 343735719 /nfs/dbraw/zinc/73/57/19/343735719.db2.gz SWYJANNCBVBWIV-UHFFFAOYSA-N -1 0 142.154 0.237 10 30 ACEERM C#CC[C@@H](OC)C(=O)[O-] 104709505 343735860 /nfs/dbraw/zinc/73/58/60/343735860.db2.gz PCYHSAYJICLZNI-RXMQYKEDSA-N -1 0 128.127 0.109 10 30 ACEERM N#CCCn1[n-]c(C2CC2)cc1=O 109279576 343753322 /nfs/dbraw/zinc/75/33/22/343753322.db2.gz ABSPFIAHRFZREJ-UHFFFAOYSA-N -1 0 177.207 0.898 10 30 ACEERM O=C([O-])/C=C/C(=O)CBr 114870035 343764707 /nfs/dbraw/zinc/76/47/07/343764707.db2.gz KFLSWAISQUREPZ-OWOJBTEDSA-N -1 0 192.996 0.591 10 30 ACEERM CC(=O)O[C@@H](C)C#CC(=O)[O-] 116671551 343770209 /nfs/dbraw/zinc/77/02/09/343770209.db2.gz DOHKWKMDHWDMMQ-YFKPBYRVSA-N -1 0 156.137 0.026 10 30 ACEERM COCC#Cc1ccc(C(=O)[O-])nc1 118045509 343774404 /nfs/dbraw/zinc/77/44/04/343774404.db2.gz CHPRTSBZVVUYFC-UHFFFAOYSA-N -1 0 191.186 0.778 10 30 ACEERM C#CCOc1ccc(C(=O)[O-])nc1 122756839 343781011 /nfs/dbraw/zinc/78/10/11/343781011.db2.gz UISBKVAXCCPZLU-UHFFFAOYSA-N -1 0 177.159 0.792 10 30 ACEERM C=CC[C@@](C)(C(=O)[O-])C(=O)OC 125432777 343791033 /nfs/dbraw/zinc/79/10/33/343791033.db2.gz NKXHWKVSNGNSKM-QMMMGPOBSA-N -1 0 172.180 0.826 10 30 ACEERM C#CC[C@]1(C(=O)[O-])CCO[C@H]1C 126844861 343798359 /nfs/dbraw/zinc/79/83/59/343798359.db2.gz CCGHSGGJISIOOJ-CBAPKCEASA-N -1 0 168.192 0.890 10 30 ACEERM C#CC[C@@]1(C(=O)[O-])CCO[C@H]1C 126845355 343798562 /nfs/dbraw/zinc/79/85/62/343798562.db2.gz CCGHSGGJISIOOJ-IONNQARKSA-N -1 0 168.192 0.890 10 30 ACEERM C#CC[C@]1(C(=O)[O-])CCO[C@@H]1C 126844625 343798680 /nfs/dbraw/zinc/79/86/80/343798680.db2.gz CCGHSGGJISIOOJ-APPZFPTMSA-N -1 0 168.192 0.890 10 30 ACEERM C#CC(=O)N1CCCC[C@]1(C)C(=O)[O-] 127387326 343811142 /nfs/dbraw/zinc/81/11/42/343811142.db2.gz GJGGTKDCOPKOAD-SNVBAGLBSA-N -1 0 195.218 0.475 10 30 ACEERM C#CC(=O)N1CCCC[C@@]1(C)C(=O)[O-] 127387588 343811278 /nfs/dbraw/zinc/81/12/78/343811278.db2.gz GJGGTKDCOPKOAD-JTQLQIEISA-N -1 0 195.218 0.475 10 30 ACEERM C#CC[C@H](Nc1cnccn1)C(=O)[O-] 127564087 343813854 /nfs/dbraw/zinc/81/38/54/343813854.db2.gz QDDOYSFILBFROI-ZETCQYMHSA-N -1 0 191.190 0.365 10 30 ACEERM C#CC[C@@H](Nc1ncns1)C(=O)[O-] 127570909 343813882 /nfs/dbraw/zinc/81/38/82/343813882.db2.gz XJGZPJORAKQCAC-RXMQYKEDSA-N -1 0 197.219 0.427 10 30 ACEERM C#CC[C@H](Nc1ccncn1)C(=O)[O-] 127569271 343813960 /nfs/dbraw/zinc/81/39/60/343813960.db2.gz ZPUAKBNZXVUQJZ-ZETCQYMHSA-N -1 0 191.190 0.365 10 30 ACEERM C#CC[C@H](Nc1ncns1)C(=O)[O-] 127570694 343814018 /nfs/dbraw/zinc/81/40/18/343814018.db2.gz XJGZPJORAKQCAC-YFKPBYRVSA-N -1 0 197.219 0.427 10 30 ACEERM C#CC[C@H](Nc1ncccn1)C(=O)[O-] 127580416 343814405 /nfs/dbraw/zinc/81/44/05/343814405.db2.gz LHZFPYQPLJAVFG-ZETCQYMHSA-N -1 0 191.190 0.365 10 30 ACEERM C#CC[C@@H](Nc1ncccn1)C(=O)[O-] 127580667 343814510 /nfs/dbraw/zinc/81/45/10/343814510.db2.gz LHZFPYQPLJAVFG-SSDOTTSWSA-N -1 0 191.190 0.365 10 30 ACEERM C[C@]1(C(=O)[O-])CCCCN1CC#N 127624695 343815514 /nfs/dbraw/zinc/81/55/14/343815514.db2.gz QYKZWXNOCOYCMO-SECBINFHSA-N -1 0 182.223 0.839 10 30 ACEERM C[C@@]1(C(=O)[O-])CCCCN1CC#N 127624882 343815637 /nfs/dbraw/zinc/81/56/37/343815637.db2.gz QYKZWXNOCOYCMO-VIFPVBQESA-N -1 0 182.223 0.839 10 30 ACEERM C#CC[C@@H](C(=O)[O-])N1CCCC1=O 127730403 343817467 /nfs/dbraw/zinc/81/74/67/343817467.db2.gz SGFWRTJUQJJUCR-ZETCQYMHSA-N -1 0 181.191 0.085 10 30 ACEERM C#CC[C@H](C(=O)[O-])N1CCCC1=O 127730637 343817814 /nfs/dbraw/zinc/81/78/14/343817814.db2.gz SGFWRTJUQJJUCR-SSDOTTSWSA-N -1 0 181.191 0.085 10 30 ACEERM C#CC(=O)Nc1ccc(C(=O)[O-])nc1 128175100 343825773 /nfs/dbraw/zinc/82/57/73/343825773.db2.gz YZOGBROLNOBNNO-UHFFFAOYSA-N -1 0 190.158 0.352 10 30 ACEERM CCCn1nncc1C#CC(=O)[O-] 128819908 343837947 /nfs/dbraw/zinc/83/79/47/343837947.db2.gz OHYNLQRJNVUNLQ-UHFFFAOYSA-N -1 0 179.179 0.124 10 30 ACEERM N#Cc1ncccc1NCC(=O)[O-] 129730010 343856094 /nfs/dbraw/zinc/85/60/94/343856094.db2.gz CVJLLQNXUFEEEV-UHFFFAOYSA-N -1 0 177.163 0.450 10 30 ACEERM N#CC(C#N)=C([O-])c1ncccn1 130046408 343861523 /nfs/dbraw/zinc/86/15/23/343861523.db2.gz GDZQNQFBAICAPQ-UHFFFAOYSA-N -1 0 172.147 0.323 10 30 ACEERM C[C@@H](C(=O)[O-])C1CN(CC#N)C1 130175782 343863911 /nfs/dbraw/zinc/86/39/11/343863911.db2.gz RBJFFRCCGCRHCO-ZCFIWIBFSA-N -1 0 168.196 0.162 10 30 ACEERM C[C@H](C(=O)[O-])C1CN(CC#N)C1 130175590 343863969 /nfs/dbraw/zinc/86/39/69/343863969.db2.gz RBJFFRCCGCRHCO-LURJTMIESA-N -1 0 168.196 0.162 10 30 ACEERM C#CCN(C)c1ccc(C(=O)[O-])nn1 130200917 343864538 /nfs/dbraw/zinc/86/45/38/343864538.db2.gz JSONUEVXPPBKNK-UHFFFAOYSA-N -1 0 191.190 0.244 10 30 ACEERM C#CCN(C)c1cncc(C(=O)[O-])n1 130201369 343864637 /nfs/dbraw/zinc/86/46/37/343864637.db2.gz YEWMACAVQMPHCR-UHFFFAOYSA-N -1 0 191.190 0.244 10 30 ACEERM C#CCN(C)c1cccc(C(=O)[O-])n1 130202316 343865120 /nfs/dbraw/zinc/86/51/20/343865120.db2.gz IWLLAMFJKPOQQR-UHFFFAOYSA-N -1 0 190.202 0.849 10 30 ACEERM C#CCN(C)c1cccnc1C(=O)[O-] 130965667 343878185 /nfs/dbraw/zinc/87/81/85/343878185.db2.gz ZYNAQCYSAHSCST-UHFFFAOYSA-N -1 0 190.202 0.849 10 30 ACEERM N#Cc1cccc(NCC(=O)[O-])c1N 130974694 343878265 /nfs/dbraw/zinc/87/82/65/343878265.db2.gz FDUMMSHACKRCEI-UHFFFAOYSA-N -1 0 191.190 0.637 10 30 ACEERM C#CCNc1cccnc1C(=O)[O-] 131855920 343889869 /nfs/dbraw/zinc/88/98/69/343889869.db2.gz OMSIPKDAAMFQPW-UHFFFAOYSA-N -1 0 176.175 0.825 10 30 ACEERM Cc1cc(C#CC(=O)[O-])c(C)nn1 132677324 343902620 /nfs/dbraw/zinc/90/26/20/343902620.db2.gz GOAPITSFWVFDNC-UHFFFAOYSA-N -1 0 176.175 0.530 10 30 ACEERM C[C@H](Nc1cnccc1C#N)C(=O)[O-] 133762071 343926152 /nfs/dbraw/zinc/92/61/52/343926152.db2.gz DVKMHEXPADLNOF-LURJTMIESA-N -1 0 191.190 0.838 10 30 ACEERM C[C@@H](Nc1cnccc1C#N)C(=O)[O-] 133762279 343926333 /nfs/dbraw/zinc/92/63/33/343926333.db2.gz DVKMHEXPADLNOF-ZCFIWIBFSA-N -1 0 191.190 0.838 10 30 ACEERM CC(=O)/C(C)=C(\F)C(=O)[O-] 133831601 343927629 /nfs/dbraw/zinc/92/76/29/343927629.db2.gz SQNITTYZSBYWBK-HYXAFXHYSA-N -1 0 146.117 0.904 10 30 ACEERM C=C(CN1CCC[C@@H](C)C1=O)C(=O)[O-] 134005556 343931668 /nfs/dbraw/zinc/93/16/68/343931668.db2.gz WZLUZARJROAXJC-SSDOTTSWSA-N -1 0 197.234 0.886 10 30 ACEERM C=C(CN1CCC[C@H](C)C1=O)C(=O)[O-] 134005778 343931842 /nfs/dbraw/zinc/93/18/42/343931842.db2.gz WZLUZARJROAXJC-ZETCQYMHSA-N -1 0 197.234 0.886 10 30 ACEERM C[C@@H](C#N)O[C@H](C)C(=O)[O-] 134187491 343936027 /nfs/dbraw/zinc/93/60/27/343936027.db2.gz UZKQEISIRRHVES-CRCLSJGQSA-N -1 0 143.142 0.388 10 30 ACEERM C[C@H](C#N)O[C@H](C)C(=O)[O-] 134187660 343936152 /nfs/dbraw/zinc/93/61/52/343936152.db2.gz UZKQEISIRRHVES-RFZPGFLSSA-N -1 0 143.142 0.388 10 30 ACEERM C#CCOc1ncc(C(=O)[O-])c(C)n1 134329335 343940138 /nfs/dbraw/zinc/94/01/38/343940138.db2.gz ZAZRIECMEVUPBK-UHFFFAOYSA-N -1 0 192.174 0.495 10 30 ACEERM C#CC(C)(C)O[C@@H](C)C(=O)[O-] 135064916 343954129 /nfs/dbraw/zinc/95/41/29/343954129.db2.gz VGVFJRLSBWNKGH-LURJTMIESA-N -1 0 156.181 0.888 10 30 ACEERM C#CC(C)(C)O[C@H](C)C(=O)[O-] 135064937 343954145 /nfs/dbraw/zinc/95/41/45/343954145.db2.gz VGVFJRLSBWNKGH-ZCFIWIBFSA-N -1 0 156.181 0.888 10 30 ACEERM C=C[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O 135087406 343954730 /nfs/dbraw/zinc/95/47/30/343954730.db2.gz DDOCFAPCRVCIEN-RNFRBKRXSA-N -1 0 183.207 0.494 10 30 ACEERM C=C[C@H](C)N1C[C@H](C(=O)[O-])CC1=O 135087388 343954799 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