smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1O[C@@H]2CCC[C@H]1O2 394835 534820470 /nfs/dbraw/zinc/82/04/70/534820470.db2.gz FDTQYEHORIQWRC-RFZPGFLSSA-N 0 0 128.127 0.438 40 0 ACABRN NC(=O)c1cnn(C(F)(F)F)c1 115198444 534973312 /nfs/dbraw/zinc/97/33/12/534973312.db2.gz QEFVKVZVJPKJQZ-UHFFFAOYSA-N 0 0 179.101 0.458 40 0 ACABRN OCc1cnn(C(F)(F)F)c1 217571372 534974205 /nfs/dbraw/zinc/97/42/05/534974205.db2.gz KHQNLZSFRHBBBS-UHFFFAOYSA-N 0 0 166.102 0.852 40 0 ACABRN O=CNc1cnn(C(F)(F)F)c1 217572337 534974369 /nfs/dbraw/zinc/97/43/69/534974369.db2.gz HSEFWVQUOAIOKH-UHFFFAOYSA-N 0 0 179.101 0.928 40 0 ACABRN [O-][n+]1ccc(Br)cn1 72233146 534975101 /nfs/dbraw/zinc/97/51/01/534975101.db2.gz KAJTWMSTNXTSBC-UHFFFAOYSA-N 0 0 174.985 0.478 40 0 ACABRN c1ccc(-[n+]2nc3nonc3[n-]2)cc1 3148987 534975112 /nfs/dbraw/zinc/97/51/12/534975112.db2.gz VSSFQRFAKLJSFJ-UHFFFAOYSA-N 0 0 188.170 0.223 40 0 ACABRN CCCCCCNC(=O)C(=O)NC 308145381 534991772 /nfs/dbraw/zinc/99/17/72/534991772.db2.gz AAHWGRPIGTXWED-UHFFFAOYSA-N 0 0 186.255 0.429 40 0 ACABRN CC(C)n1ncnc1NN 307345167 535161610 /nfs/dbraw/zinc/16/16/10/535161610.db2.gz AIWSMMVPDRBWPV-UHFFFAOYSA-N 0 0 141.178 0.145 40 0 ACABRN CN1C(=O)COc2ccc(O)cc21 36259928 536315446 /nfs/dbraw/zinc/31/54/46/536315446.db2.gz NNZIZOBBWNBCSX-UHFFFAOYSA-N 0 0 179.175 0.747 40 0 ACABRN CN1C=NS(=O)(=O)c2ccccc21 2693166 536328424 /nfs/dbraw/zinc/32/84/24/536328424.db2.gz GAMOILWTJHUYFX-UHFFFAOYSA-N 0 0 196.231 0.853 40 0 ACABRN CN1C=NS(=O)(=O)c2cccnc21 1425144 536328662 /nfs/dbraw/zinc/32/86/62/536328662.db2.gz DTJGMGURMOPTCG-UHFFFAOYSA-N 0 0 197.219 0.248 40 0 ACABRN CN1CCCc2c1cc[nH]c2=O 18292 536395043 /nfs/dbraw/zinc/39/50/43/536395043.db2.gz IAMHWVMYXOLZSG-UHFFFAOYSA-N 0 0 164.208 0.757 40 0 ACABRN COc1ccc(C)[n+]([O-])n1 331895 537775821 /nfs/dbraw/zinc/77/58/21/537775821.db2.gz PGVUKMGRWXZNSD-UHFFFAOYSA-N 0 0 140.142 0.032 40 0 ACABRN CCCNC(=O)c1cnn(C)c1N 20388828 537785398 /nfs/dbraw/zinc/78/53/98/537785398.db2.gz LWKBWCNANOWOEP-UHFFFAOYSA-N 0 0 182.227 0.142 40 0 ACABRN CC(C)CNC(=O)c1cnn(C)c1N 33453504 537788526 /nfs/dbraw/zinc/78/85/26/537788526.db2.gz WNVIMJLLIMOZPL-UHFFFAOYSA-N 0 0 196.254 0.388 40 0 ACABRN CCC[N@@H+]1CC2CC1(C(=O)[O-])C2 34568919 537793326 /nfs/dbraw/zinc/79/33/26/537793326.db2.gz GCRPDSCVZWBIJD-UHFFFAOYSA-N 0 0 169.224 0.945 40 0 ACABRN COC(=O)c1cc(N)nn1C(F)F 685936687 537812482 /nfs/dbraw/zinc/81/24/82/537812482.db2.gz QFHVJOFFGUEXGD-UHFFFAOYSA-N 0 0 191.137 0.647 40 0 ACABRN CCn1nnnc1-c1cccc(N)n1 685938689 537813914 /nfs/dbraw/zinc/81/39/14/537813914.db2.gz ZWFFTYNPCSDZKM-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CCn1nnnc1-c1ccnc(N)c1 685938679 537813233 /nfs/dbraw/zinc/81/32/33/537813233.db2.gz ZJDDJIZCYRXZAN-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN OCc1c(Cl)cnn1CCF 685936015 537810990 /nfs/dbraw/zinc/81/09/90/537810990.db2.gz ADOYHONZPKTGTE-UHFFFAOYSA-N 0 0 178.594 0.998 40 0 ACABRN CCCn1ncc(N)c1C(=O)NC 685936040 537811014 /nfs/dbraw/zinc/81/10/14/537811014.db2.gz BJNMGSBAOKGESB-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN O=c1[nH]cncc1OCC(F)F 685936038 537811030 /nfs/dbraw/zinc/81/10/30/537811030.db2.gz BDHSJFPJYJRORJ-UHFFFAOYSA-N 0 0 176.122 0.826 40 0 ACABRN CCCn1ncc(N)c1C(=O)NCC 685936176 537811112 /nfs/dbraw/zinc/81/11/12/537811112.db2.gz IVBHKDZVVSKVAP-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCCn1ncc(N)c1C(=O)N(C)C 685936335 537811155 /nfs/dbraw/zinc/81/11/55/537811155.db2.gz RJQDQPMCNRBNSL-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN CCn1nnnc1-c1cncc(N)c1 685938078 537811806 /nfs/dbraw/zinc/81/18/06/537811806.db2.gz JCQRRVUHOMIXNR-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CCn1nnnc1-c1cccc(=O)[nH]1 685938152 537811938 /nfs/dbraw/zinc/81/19/38/537811938.db2.gz KUDCJCYKIRJSCV-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CCN(C)C(=O)c1cc(N)nn1C 685936557 537812044 /nfs/dbraw/zinc/81/20/44/537812044.db2.gz GEDXGDQAOIKUPD-UHFFFAOYSA-N 0 0 182.227 0.094 40 0 ACABRN CCn1nnnc1-c1ccc[nH]c1=O 685938474 537812114 /nfs/dbraw/zinc/81/21/14/537812114.db2.gz UJPFZYWFRCPOAI-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CCn1nnnc1-c1ncccc1O 685937928 537812239 /nfs/dbraw/zinc/81/22/39/537812239.db2.gz BGAQOKHKEKRAIA-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CCn1nnnc1-c1cc(=O)cc[nH]1 685938197 537812459 /nfs/dbraw/zinc/81/24/59/537812459.db2.gz LORRHPYTEQBJKD-UHFFFAOYSA-N 0 0 191.194 0.048 40 0 ACABRN CCn1nnnc1-c1ccncc1O 685938594 537812491 /nfs/dbraw/zinc/81/24/91/537812491.db2.gz WWIMOCKNOSUQEV-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CCNC(=O)c1nn(C(C)C)cc1N 685936746 537812531 /nfs/dbraw/zinc/81/25/31/537812531.db2.gz VCDDVNISURJNIW-UHFFFAOYSA-N 0 0 196.254 0.796 40 0 ACABRN CCn1nnnc1-c1ccncc1N 685938647 537812608 /nfs/dbraw/zinc/81/26/08/537812608.db2.gz XYDLZISEWPFCKM-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CCn1nnnc1-c1cccnc1N 685938057 537812661 /nfs/dbraw/zinc/81/26/61/537812661.db2.gz IDBFTWNJWJRBNQ-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CCn1nnnc1-c1cc[nH]c(=O)c1 685937921 537812739 /nfs/dbraw/zinc/81/27/39/537812739.db2.gz BAVIEWGERXPNKZ-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CNC(=O)c1nn(C(C)C)cc1N 685936678 537812799 /nfs/dbraw/zinc/81/27/99/537812799.db2.gz PKZUCMRSDMKVNY-UHFFFAOYSA-N 0 0 182.227 0.406 40 0 ACABRN Nc1ccc2[nH]cc(O)c(=O)c2c1 685937807 537812899 /nfs/dbraw/zinc/81/28/99/537812899.db2.gz SNIXMFXCQWTJTN-UHFFFAOYSA-N 0 0 176.175 0.816 40 0 ACABRN CCCn1cc(N)c(C(=O)NC)n1 685936535 537812954 /nfs/dbraw/zinc/81/29/54/537812954.db2.gz DSIJQTZBDKQDGE-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN CCCn1cc(N)c(C(=O)NCC)n1 685936641 537813011 /nfs/dbraw/zinc/81/30/11/537813011.db2.gz MZCVDCPKGPWPOK-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN O=C1NCCn2nc(C3CC3)cc21 685937899 537813069 /nfs/dbraw/zinc/81/30/69/537813069.db2.gz ZWDBLJYIFGZRPZ-UHFFFAOYSA-N 0 0 177.207 0.504 40 0 ACABRN CCn1nnnc1-c1ncccc1N 685938126 537813104 /nfs/dbraw/zinc/81/31/04/537813104.db2.gz KEASVQMHWYLLPC-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CCn1nnnc1-c1cncc(O)c1 685938175 537813196 /nfs/dbraw/zinc/81/31/96/537813196.db2.gz LLZANCMTOBDGAS-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN COC(=O)c1nn2c(c1N)OCCC2 685937160 537813218 /nfs/dbraw/zinc/81/32/18/537813218.db2.gz BYNSATSAQVVBQG-UHFFFAOYSA-N 0 0 197.194 0.034 40 0 ACABRN CCN(C)C(=O)c1cc(N)nn1CC 685936601 537813261 /nfs/dbraw/zinc/81/32/61/537813261.db2.gz KDUOZDSJLSJJTJ-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN CCCn1ccc(CCO)n1 685936699 537813276 /nfs/dbraw/zinc/81/32/76/537813276.db2.gz RGUAXJIZFDCBPQ-UHFFFAOYSA-N 0 0 154.213 0.828 40 0 ACABRN CCn1nnnc1-c1ccc(N)cn1 685938387 537813358 /nfs/dbraw/zinc/81/33/58/537813358.db2.gz QMSONLSGOQJUAB-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN NC(=O)c1c(N)cnn1C1CCCC1 685936414 537813488 /nfs/dbraw/zinc/81/34/88/537813488.db2.gz WGOCTHJHYPAPLN-UHFFFAOYSA-N 0 0 194.238 0.679 40 0 ACABRN CC(C)Oc1cnc[nH]c1=O 685936443 537813548 /nfs/dbraw/zinc/81/35/48/537813548.db2.gz XYDDFFYXWDRCTB-UHFFFAOYSA-N 0 0 154.169 0.969 40 0 ACABRN O=c1c(O)c[nH]c2c(O)cccc12 685937793 537813636 /nfs/dbraw/zinc/81/36/36/537813636.db2.gz RUNJDXCCFTUSDU-UHFFFAOYSA-N 0 0 177.159 0.939 40 0 ACABRN COC(=O)C1=NN2CCCOC2C1=O 685937058 537814143 /nfs/dbraw/zinc/81/41/43/537814143.db2.gz ACJOIZKASIUHQC-UHFFFAOYSA-N 0 0 198.178 0.158 40 0 ACABRN CCn1nnnc1-c1ccc(O)cn1 685938585 537814188 /nfs/dbraw/zinc/81/41/88/537814188.db2.gz WUKRJZKTPSBTGK-UHFFFAOYSA-N 0 0 191.194 0.461 40 0 ACABRN CCn1nnnc1-c1cc(N)ccn1 685938414 537814204 /nfs/dbraw/zinc/81/42/04/537814204.db2.gz RAVAPNUJMPAJCI-UHFFFAOYSA-N 0 0 190.210 0.337 40 0 ACABRN CC(C)n1cc(N)c(C(=O)N(C)C)n1 685936743 537814256 /nfs/dbraw/zinc/81/42/56/537814256.db2.gz UUEJLXYACHOVIO-UHFFFAOYSA-N 0 0 196.254 0.748 40 0 ACABRN CCCn1cc(N)c(C(=O)N(C)C)n1 685936660 537814407 /nfs/dbraw/zinc/81/44/07/537814407.db2.gz OITGGLQMJVXXPX-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN O=C1NCCn2nc(C3CCC3)cc21 685937829 537814534 /nfs/dbraw/zinc/81/45/34/537814534.db2.gz VGFOHAPVMCJVCR-UHFFFAOYSA-N 0 0 191.234 0.894 40 0 ACABRN Nc1cccc2c(=O)c(O)c[nH]c12 685937809 537814558 /nfs/dbraw/zinc/81/45/58/537814558.db2.gz SOPIPWSVWNZCGH-UHFFFAOYSA-N 0 0 176.175 0.816 40 0 ACABRN COC(=O)[C@H]1CC=C[C@H](O)C1 39647577 537833952 /nfs/dbraw/zinc/83/39/52/537833952.db2.gz UQSMDPAVFOFIGB-BQBZGAKWSA-N 0 0 156.181 0.487 40 0 ACABRN Cc1ccc(Cl)n[n+]1[O-] 39268046 537836597 /nfs/dbraw/zinc/83/65/97/537836597.db2.gz UASQAXHWLBIFQT-UHFFFAOYSA-N 0 0 144.561 0.677 40 0 ACABRN COC(=O)[C@H]1CC=C[C@@H](O)C1 39647579 537837862 /nfs/dbraw/zinc/83/78/62/537837862.db2.gz UQSMDPAVFOFIGB-NKWVEPMBSA-N 0 0 156.181 0.487 40 0 ACABRN COC(=O)[C@@H]1CC=C[C@@H](O)C1 39647578 537838338 /nfs/dbraw/zinc/83/83/38/537838338.db2.gz UQSMDPAVFOFIGB-RNFRBKRXSA-N 0 0 156.181 0.487 40 0 ACABRN CC(C)C[S@@](N)=O 43220942 537845812 /nfs/dbraw/zinc/84/58/12/537845812.db2.gz XSRCFERAMLNCDQ-SSDOTTSWSA-N 0 0 121.205 0.265 40 0 ACABRN CC(C)C[S@](N)=O 43220941 537848404 /nfs/dbraw/zinc/84/84/04/537848404.db2.gz XSRCFERAMLNCDQ-ZETCQYMHSA-N 0 0 121.205 0.265 40 0 ACABRN Cc1nc(C(C)C)[nH]c(=O)c1CCO 45956588 537856899 /nfs/dbraw/zinc/85/68/99/537856899.db2.gz ZGQWRKBWWILYKO-UHFFFAOYSA-N 0 0 196.250 0.737 40 0 ACABRN CC(C)COC[C@H]([NH3+])C(=O)[O-] 45479542 537857946 /nfs/dbraw/zinc/85/79/46/537857946.db2.gz WOWUEKKBANWFSQ-LURJTMIESA-N 0 0 161.201 0.071 40 0 ACABRN CCc1nc(C)c(CCO)c(=O)[nH]1 45956597 537859137 /nfs/dbraw/zinc/85/91/37/537859137.db2.gz PZKIEKRYRKZPAN-UHFFFAOYSA-N 0 0 182.223 0.176 40 0 ACABRN CC(C)CNC(=O)c1cc(N)nn1C 72338229 537866940 /nfs/dbraw/zinc/86/69/40/537866940.db2.gz QXWWGGSLXMAJJE-UHFFFAOYSA-N 0 0 196.254 0.388 40 0 ACABRN CC(C)NC(=O)c1c(N)cnn1C 75907855 537872704 /nfs/dbraw/zinc/87/27/04/537872704.db2.gz NXZIKNJDDCSUFG-UHFFFAOYSA-N 0 0 182.227 0.141 40 0 ACABRN COc1cccc(OC)c1CC(N)=O 79029625 537875689 /nfs/dbraw/zinc/87/56/89/537875689.db2.gz NIZNWQIABOEDAR-UHFFFAOYSA-N 0 0 195.218 0.732 40 0 ACABRN CCN(C)C(=O)c1nn(CC)cc1N 83745533 537902021 /nfs/dbraw/zinc/90/20/21/537902021.db2.gz AJYGQIFVCKBSQW-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN CCN(CC)C(=O)c1c(N)cnn1C 83745005 537902100 /nfs/dbraw/zinc/90/21/00/537902100.db2.gz ZBARGIASQATHQB-UHFFFAOYSA-N 0 0 196.254 0.484 40 0 ACABRN CCn1ncc(N)c1C(=O)NC(C)C 83745384 537902688 /nfs/dbraw/zinc/90/26/88/537902688.db2.gz MWGAKAUCRZLKGE-UHFFFAOYSA-N 0 0 196.254 0.623 40 0 ACABRN CCn1cc(N)c(C(=O)NC2CC2)n1 83745507 537902935 /nfs/dbraw/zinc/90/29/35/537902935.db2.gz FOOQFJVKNFTSJF-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN CCn1ncc(N)c1C(=O)NC1CC1 83745388 537903115 /nfs/dbraw/zinc/90/31/15/537903115.db2.gz GDGMFNCBJJZNDD-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN CCN(C)C(=O)c1c(N)cnn1CC 83745414 537903179 /nfs/dbraw/zinc/90/31/79/537903179.db2.gz GGRIINPENHJEAP-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN Cn1ncc(N)c1C(=O)N1CCCC1 83745002 537903349 /nfs/dbraw/zinc/90/33/49/537903349.db2.gz ZIOPELZNLOJHKY-UHFFFAOYSA-N 0 0 194.238 0.238 40 0 ACABRN CCN(C)C(=O)c1nn(C)cc1N 83744761 537903525 /nfs/dbraw/zinc/90/35/25/537903525.db2.gz VHCJZIKMQKHVAQ-UHFFFAOYSA-N 0 0 182.227 0.094 40 0 ACABRN CCN(C)C(=O)c1c(N)cnn1C 83745068 537903560 /nfs/dbraw/zinc/90/35/60/537903560.db2.gz TXUCTJMKWVMQTI-UHFFFAOYSA-N 0 0 182.227 0.094 40 0 ACABRN CCN(CC)C(=O)c1nn(C)cc1N 83744703 537903685 /nfs/dbraw/zinc/90/36/85/537903685.db2.gz USSGEPZDLUABBS-UHFFFAOYSA-N 0 0 196.254 0.484 40 0 ACABRN CCn1cc(N)c(C(=O)N(C)C)n1 83745515 537904130 /nfs/dbraw/zinc/90/41/30/537904130.db2.gz FUROZCHGLGPXLY-UHFFFAOYSA-N 0 0 182.227 0.187 40 0 ACABRN Cc1cnn2c(N)ccnc12 84426519 537911992 /nfs/dbraw/zinc/91/19/92/537911992.db2.gz TZZYIOODDREQLV-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN CN(C)C(P)N(C)C 91368742 537940877 /nfs/dbraw/zinc/94/08/77/537940877.db2.gz HTYHVXLRDVVQMK-UHFFFAOYSA-N 0 0 134.163 0.268 40 0 ACABRN NC(=O)c1cccc2ccnn12 95635298 537943083 /nfs/dbraw/zinc/94/30/83/537943083.db2.gz PNUWRUPDFQQBRM-UHFFFAOYSA-N 0 0 161.164 0.433 40 0 in-vitro ACABRN CC1=NNC(=O)[C@@H]1C(C)C 100496426 537948204 /nfs/dbraw/zinc/94/82/04/537948204.db2.gz VWSWIEFMCMDYLT-ZCFIWIBFSA-N 0 0 140.186 0.764 40 0 ACABRN CC1=NNC(=O)[C@H]1C(C)C 100496427 537948227 /nfs/dbraw/zinc/94/82/27/537948227.db2.gz VWSWIEFMCMDYLT-LURJTMIESA-N 0 0 140.186 0.764 40 0 ACABRN O=C(CO)C1CCC1 114745893 537966186 /nfs/dbraw/zinc/96/61/86/537966186.db2.gz BWZZTAJBZYEIHJ-UHFFFAOYSA-N 0 0 114.144 0.348 40 0 ACABRN CC(C)(O)Cn1ccc(N)n1 113338493 537967468 /nfs/dbraw/zinc/96/74/68/537967468.db2.gz QTMFWQYTTCWLLT-UHFFFAOYSA-N 0 0 155.201 0.236 40 0 ACABRN O=c1c(O)c[nH]c2ccc(O)cc12 115417668 537971320 /nfs/dbraw/zinc/97/13/20/537971320.db2.gz LGWJHMTWRZXJPI-UHFFFAOYSA-N 0 0 177.159 0.939 40 0 ACABRN CNC(=O)c1c(N)cnn1C(C)C 148528181 538009025 /nfs/dbraw/zinc/00/90/25/538009025.db2.gz LDDCWYUOZQPQNR-UHFFFAOYSA-N 0 0 182.227 0.406 40 0 ACABRN CC(C)n1ncc(N)c1C(=O)N(C)C 164048556 538137111 /nfs/dbraw/zinc/13/71/11/538137111.db2.gz MUZYWORBPBYDPR-UHFFFAOYSA-N 0 0 196.254 0.748 40 0 ACABRN CON(C)C(=O)[C@H]1COC(C)(C)C1 197996616 538182206 /nfs/dbraw/zinc/18/22/06/538182206.db2.gz NRQNZDCNRWYLAF-SSDOTTSWSA-N 0 0 187.239 0.821 40 0 ACABRN CS[C@@H]1N=NC(N)=N1 198066727 538182446 /nfs/dbraw/zinc/18/24/46/538182446.db2.gz BJNBIGMXKQQXKH-VKHMYHEASA-N 0 0 130.176 0.414 40 0 ACABRN CS[C@H]1N=NC(N)=N1 198066722 538182747 /nfs/dbraw/zinc/18/27/47/538182747.db2.gz BJNBIGMXKQQXKH-GSVOUGTGSA-N 0 0 130.176 0.414 40 0 ACABRN CON(C)C(=O)[C@@H]1COC(C)(C)C1 197996609 538182772 /nfs/dbraw/zinc/18/27/72/538182772.db2.gz NRQNZDCNRWYLAF-ZETCQYMHSA-N 0 0 187.239 0.821 40 0 ACABRN C[Si]1(C)C[NH2+][C@H](C(=O)[O-])C1 198093401 538182937 /nfs/dbraw/zinc/18/29/37/538182937.db2.gz YEFNTQMXMYMTTQ-YFKPBYRVSA-N 0 0 159.261 0.290 40 0 ACABRN CC(C)N1CC[C@@H]([NH3+])[C@H](F)C1 200321322 538183208 /nfs/dbraw/zinc/18/32/08/538183208.db2.gz WHUGASPCEPXQQM-HTQZYQBOSA-N 0 0 160.236 0.766 40 0 ACABRN CC(C)N1CC[C@H]([NH3+])[C@H](F)C1 200321286 538183672 /nfs/dbraw/zinc/18/36/72/538183672.db2.gz WHUGASPCEPXQQM-SFYZADRCSA-N 0 0 160.236 0.766 40 0 ACABRN O=c1[nH]c2cccc(CO)c2[nH]1 212175992 538186602 /nfs/dbraw/zinc/18/66/02/538186602.db2.gz YJLGSSYCEPFCBY-UHFFFAOYSA-N 0 0 164.164 0.349 40 0 ACABRN C[C@@H](O)c1cccc2cnnn12 212153963 538187874 /nfs/dbraw/zinc/18/78/74/538187874.db2.gz OFARTHAJSJAAFS-ZCFIWIBFSA-N 0 0 163.180 0.783 40 0 ACABRN C[NH2+]C[C@@H](C)F 211586347 538187981 /nfs/dbraw/zinc/18/79/81/538187981.db2.gz DQDVZNUXKBPVFN-SCSAIBSYSA-N 0 0 91.129 0.564 40 0 ACABRN C[NH2+]C[C@H](C)F 211586267 538188570 /nfs/dbraw/zinc/18/85/70/538188570.db2.gz DQDVZNUXKBPVFN-BYPYZUCNSA-N 0 0 91.129 0.564 40 0 ACABRN C[C@H](O)c1cccc2cnnn12 212153901 538188938 /nfs/dbraw/zinc/18/89/38/538188938.db2.gz OFARTHAJSJAAFS-LURJTMIESA-N 0 0 163.180 0.783 40 0 ACABRN CCNC(=O)c1c(N)cnn1C(C)C 258173601 538286250 /nfs/dbraw/zinc/28/62/50/538286250.db2.gz RXXMDCCKOKYFPU-UHFFFAOYSA-N 0 0 196.254 0.796 40 0 ACABRN CC(C)OC(=O)c1cc(N)nn1C 258009884 538286317 /nfs/dbraw/zinc/28/63/17/538286317.db2.gz AXYDYTBINRRQCP-UHFFFAOYSA-N 0 0 183.211 0.568 40 0 ACABRN CCNC(=O)c1cc(N)nn1C(C)C 258032269 538286822 /nfs/dbraw/zinc/28/68/22/538286822.db2.gz CUPJWTBLKAHXRR-UHFFFAOYSA-N 0 0 196.254 0.796 40 0 ACABRN CC(C)n1nc(N)cc1C(=O)N(C)C 258094618 538287678 /nfs/dbraw/zinc/28/76/78/538287678.db2.gz KATXHTXORDKIOI-UHFFFAOYSA-N 0 0 196.254 0.748 40 0 ACABRN CNC(=O)c1cc(N)nn1C(C)C 258022837 538288079 /nfs/dbraw/zinc/28/80/79/538288079.db2.gz CCZYPWKOSHSHEJ-UHFFFAOYSA-N 0 0 182.227 0.406 40 0 ACABRN CCn1ncc(C(=O)NC2CC2)c1N 257969451 538288267 /nfs/dbraw/zinc/28/82/67/538288267.db2.gz VNDUVLQHTGEWQC-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN O=C([O-])c1cc([C@H]2CCC[NH2+]2)[nH]n1 258420551 538288522 /nfs/dbraw/zinc/28/85/22/538288522.db2.gz DVAPWWUHGWPSKS-RXMQYKEDSA-N 0 0 181.195 0.532 40 0 ACABRN O=C([O-])c1cc([C@@H]2CCC[NH2+]2)[nH]n1 258420556 538288924 /nfs/dbraw/zinc/28/89/24/538288924.db2.gz DVAPWWUHGWPSKS-YFKPBYRVSA-N 0 0 181.195 0.532 40 0 ACABRN COC(=O)c1cc(N)nn1C(C)C 258082087 538289320 /nfs/dbraw/zinc/28/93/20/538289320.db2.gz IIWGQYQUKMQNMK-UHFFFAOYSA-N 0 0 183.211 0.833 40 0 ACABRN CCn1nnc2c1CCN[C@@H]2COC 306132732 538297089 /nfs/dbraw/zinc/29/70/89/538297089.db2.gz LQNVGIDXSHEPDK-SSDOTTSWSA-N 0 0 196.254 0.131 40 0 ACABRN COc1cn(C)nc1C(C)=O 669367656 538442116 /nfs/dbraw/zinc/44/21/16/538442116.db2.gz FKMQHBJXLLJHHE-UHFFFAOYSA-N 0 0 154.169 0.631 40 0 ACABRN Cc1ccn(CCN2CCOCC2)n1 70687740 541302473 /nfs/dbraw/zinc/30/24/73/541302473.db2.gz DVDNWCLZUZLIIT-UHFFFAOYSA-N 0 0 195.266 0.524 40 0 ACABRN CC(C)c1cc2n(n1)CCNC2=O 143908380 541307453 /nfs/dbraw/zinc/30/74/53/541307453.db2.gz ALBOOSMQUJWYFX-UHFFFAOYSA-N 0 0 179.223 0.750 40 0 ACABRN NC(=O)c1ccn(CC(F)(F)F)n1 144172214 541307719 /nfs/dbraw/zinc/30/77/19/541307719.db2.gz UJIFLJWNKIHFRK-UHFFFAOYSA-N 0 0 193.128 0.544 40 0 ACABRN CCn1ccc(O)cc1=O 201290372 541314502 /nfs/dbraw/zinc/31/45/02/541314502.db2.gz JXMREYFPXGFCLI-UHFFFAOYSA-N 0 0 139.154 0.574 40 0 ACABRN COC(=O)c1c(N)ncnc1Cl 261189062 757051018 /nfs/dbraw/zinc/05/10/18/757051018.db2.gz IZBOWCSSQNGKEM-UHFFFAOYSA-N 0 0 187.586 0.499 40 0 ACABRN O=C1CNC(=O)N1C[C@@]12CCC[C@@H]1C2 693525618 757392230 /nfs/dbraw/zinc/39/22/30/757392230.db2.gz UAOOMTGBCNLHKQ-XCBNKYQSSA-N 0 0 194.234 0.728 40 0 ACABRN CC(C)[C@@H](O)Cn1ccnn1 699087649 757462259 /nfs/dbraw/zinc/46/22/59/757462259.db2.gz VLLWEPJXWXXIDK-ZETCQYMHSA-N 0 0 155.201 0.295 40 0 ACABRN CC(C)[C@H](O)Cn1ccnn1 699087647 757462576 /nfs/dbraw/zinc/46/25/76/757462576.db2.gz VLLWEPJXWXXIDK-SSDOTTSWSA-N 0 0 155.201 0.295 40 0 ACABRN O=C1NCCC[C@@H]1Oc1ncccn1 209202815 572639454 /nfs/dbraw/zinc/63/94/54/572639454.db2.gz PTVMJTXNVGLDHJ-ZETCQYMHSA-N 0 0 193.206 0.134 40 0 ACABRN CN1CC[C@@H](n2cccn2)C1=O 70584005 572706488 /nfs/dbraw/zinc/70/64/88/572706488.db2.gz XWAGGNDLDHQIMD-SSDOTTSWSA-N 0 0 165.196 0.286 40 0 ACABRN O=C(C1CC1)N1CC(n2nccn2)C1 888106965 757564142 /nfs/dbraw/zinc/56/41/42/757564142.db2.gz ILPVGXFCYCZDLD-UHFFFAOYSA-N 0 0 192.222 0.071 40 0 ACABRN [NH3+][C@@H](C[C@H]1CCCOC1)C(=O)[O-] 82399742 573023197 /nfs/dbraw/zinc/02/31/97/573023197.db2.gz CCXBKWDQBMMIAM-RQJHMYQMSA-N 0 0 173.212 0.215 40 0 ACABRN CC[C@H]1NC(=O)CC[C@]12CCC(=O)N2 91305354 573157280 /nfs/dbraw/zinc/15/72/80/573157280.db2.gz IUDAGGHPUIAEAU-XCBNKYQSSA-N 0 0 196.250 0.324 40 0 ACABRN CC(C)(C(=O)[O-])[C@H]1C[NH+]2CCN1CC2 115118877 573160960 /nfs/dbraw/zinc/16/09/60/573160960.db2.gz QHPJFOSTDOSJQP-MRVPVSSYSA-N 0 0 198.266 0.097 40 0 ACABRN O=C([O-])CCc1n[nH]c2c1CC[NH2+]C2 74244800 573284633 /nfs/dbraw/zinc/28/46/33/573284633.db2.gz JVAYRNLVWBHGFT-UHFFFAOYSA-N 0 0 195.222 0.073 40 0 ACABRN CN[C@@H](C(=O)OC)C1CCCC1 50272625 573346886 /nfs/dbraw/zinc/34/68/86/573346886.db2.gz GQWBTXRNUNYXGL-MRVPVSSYSA-N 0 0 171.240 0.938 40 0 ACABRN C[NH2+][C@H]1CC[C@H](C(=O)[O-])CC1 117495981 573353438 /nfs/dbraw/zinc/35/34/38/573353438.db2.gz DYQVRDISZFVXHV-KNVOCYPGSA-N 0 0 157.213 0.849 40 0 ACABRN CC(C)C1(C(N)=O)COC1 258495279 573396213 /nfs/dbraw/zinc/39/62/13/573396213.db2.gz DJVPJPMTZXRSKH-UHFFFAOYSA-N 0 0 143.186 0.144 40 0 ACABRN Cc1cc(C)n2nc(N)nc2c1 118445375 573404401 /nfs/dbraw/zinc/40/44/01/573404401.db2.gz QJONGSVSYHNDEL-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 ACABRN OC[C@@H]1C[C@@H]2CC[C@H]1O2 196170736 571988597 /nfs/dbraw/zinc/98/85/97/571988597.db2.gz VCNMKDHFISMVQL-LYFYHCNISA-N 0 0 128.171 0.546 40 0 ACABRN OCC1=CCOCC1 34327499 572071913 /nfs/dbraw/zinc/07/19/13/572071913.db2.gz OZSJQHMXPNGGII-UHFFFAOYSA-N 0 0 114.144 0.325 40 0 ACABRN CC(C)NC(=O)c1cn(C)nc1N 34925393 572111808 /nfs/dbraw/zinc/11/18/08/572111808.db2.gz OZHSFEOCXWOXRK-UHFFFAOYSA-N 0 0 182.227 0.141 40 0 ACABRN Cc1cc(N)cnc1OCCO 52813688 572396193 /nfs/dbraw/zinc/39/61/93/572396193.db2.gz FTMGXZAAZXULPC-UHFFFAOYSA-N 0 0 168.196 0.343 40 0 ACABRN [NH3+]C[C@H]1C[C@H](C(=O)[O-])C1 257828810 573531643 /nfs/dbraw/zinc/53/16/43/573531643.db2.gz INKSBOBJGZMVTL-URHBZAFASA-N 0 0 129.159 0.056 40 0 ACABRN [NH3+][C@@H](C[C@@H]1CCCOC1)C(=O)[O-] 82399743 573023691 /nfs/dbraw/zinc/02/36/91/573023691.db2.gz CCXBKWDQBMMIAM-BQBZGAKWSA-N 0 0 173.212 0.215 40 0 ACABRN CC(=O)COC[C@@H](C)F 211680666 573356397 /nfs/dbraw/zinc/35/63/97/573356397.db2.gz LEASKYKIFJINGV-RXMQYKEDSA-N 0 0 134.150 0.950 40 0 ACABRN Cc1ccc(CNC=O)o1 83145902 573426361 /nfs/dbraw/zinc/42/63/61/573426361.db2.gz DMDDRMNNTJFURJ-UHFFFAOYSA-N 0 0 139.154 0.834 40 0 ACABRN C[C@@H]1C[C@@H](O)C=C[C@@H](O)C=CC(=O)O1 308586446 573445196 /nfs/dbraw/zinc/44/51/96/573445196.db2.gz MKPZLFSGCUYQEY-HLTSFMKQSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN C[C@@H]1C[C@@H](O)C=C[C@H](O)C=CC(=O)O1 308586448 573445657 /nfs/dbraw/zinc/44/56/57/573445657.db2.gz MKPZLFSGCUYQEY-VGMNWLOBSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN C[C@H]1C[NH2+]C[C@H](F)C1 107259337 573453656 /nfs/dbraw/zinc/45/36/56/573453656.db2.gz VMUOKGGRSYSNOW-PHDIDXHHSA-N 0 0 117.167 0.954 40 0 ACABRN C[C@H]1C[NH2+]C[C@@H](F)C1 107259331 573453756 /nfs/dbraw/zinc/45/37/56/573453756.db2.gz VMUOKGGRSYSNOW-RITPCOANSA-N 0 0 117.167 0.954 40 0 ACABRN COC(=O)c1ccc(N)c2c1CCO2 143047639 573727948 /nfs/dbraw/zinc/72/79/48/573727948.db2.gz JBOBMHKYAWLBMJ-UHFFFAOYSA-N 0 0 193.202 0.990 40 0 ACABRN OC1CC(CF)C1 257852955 573736649 /nfs/dbraw/zinc/73/66/49/573736649.db2.gz SOVULJRLJUMRNC-UHFFFAOYSA-N 0 0 104.124 0.727 40 0 ACABRN OCC1(OCc2ccccc2)COC1 224678822 573772741 /nfs/dbraw/zinc/77/27/41/573772741.db2.gz VXBHIOSLDKEEFZ-UHFFFAOYSA-N 0 0 194.230 0.965 40 0 ACABRN COC(=O)c1ccc2c(n1)NCC2 108365786 573774776 /nfs/dbraw/zinc/77/47/76/573774776.db2.gz LCIPSEXSXUDVQV-UHFFFAOYSA-N 0 0 178.191 0.836 40 0 ACABRN O[C@@H]1CC[C@@H](F)C1 76570106 573875690 /nfs/dbraw/zinc/87/56/90/573875690.db2.gz PYHNSBDAZSAIRU-RFZPGFLSSA-N 0 0 104.124 0.869 40 0 ACABRN OC[C@H]1CCOCC1(F)F 257911691 573957472 /nfs/dbraw/zinc/95/74/72/573957472.db2.gz AOCBISLRVFNBAA-RXMQYKEDSA-N 0 0 152.140 0.651 40 0 ACABRN CN[C@@H](C(=O)OC)C1CCC1 87585351 573957582 /nfs/dbraw/zinc/95/75/82/573957582.db2.gz QEBPYPMKUHHANR-SSDOTTSWSA-N 0 0 157.213 0.548 40 0 ACABRN CN[C@H](C(=O)OC)C1CCC1 87585350 573957592 /nfs/dbraw/zinc/95/75/92/573957592.db2.gz QEBPYPMKUHHANR-ZETCQYMHSA-N 0 0 157.213 0.548 40 0 ACABRN CN(C)C(=O)NC1CC1 82255543 573995117 /nfs/dbraw/zinc/99/51/17/573995117.db2.gz CWDXSDLAJBBUSO-UHFFFAOYSA-N 0 0 128.175 0.420 40 0 ACABRN COc1cc(C(=O)NC2CC2)ccn1 82299185 574002732 /nfs/dbraw/zinc/00/27/32/574002732.db2.gz KSEYFNNCEYGUHC-UHFFFAOYSA-N 0 0 192.218 0.982 40 0 ACABRN COc1cc(N2CCC2)ncn1 1163532663 760840899 /nfs/dbraw/zinc/84/08/99/760840899.db2.gz IHVAVJGJYWXTIX-UHFFFAOYSA-N 0 0 165.196 0.695 40 0 ACABRN CN(C)c1cc2c(nn1)CCOC2 1163572653 760843609 /nfs/dbraw/zinc/84/36/09/760843609.db2.gz SEEAOIKCDHJDFS-UHFFFAOYSA-N 0 0 179.223 0.615 40 0 ACABRN C1CC2(c3nnn[n-]3)CCC1C[NH2+]2 95619006 1424637914 /nfs/dbraw/zinc/63/79/14/1424637914.db2.gz MNGDRXQZAQMCCJ-UHFFFAOYSA-N 0 0 179.227 0.188 40 0 ACABRN Cc1c(O)cc(C[C@H](C)O)oc1=O 14455548 560221812 /nfs/dbraw/zinc/22/18/12/560221812.db2.gz GGKULMZJHUQCEJ-YFKPBYRVSA-N 0 0 184.191 0.577 40 0 biogenic,in-vitro ACABRN O=c1ccnc(NCc2ccco2)[nH]1 138501 1169055965 /nfs/dbraw/zinc/05/59/65/1169055965.db2.gz WCYYOQKPVTUFGX-UHFFFAOYSA-N 0 0 191.190 0.975 40 0 ACABRN CCn1c(C)cc(=O)n2ncnc12 67503 1169056100 /nfs/dbraw/zinc/05/61/00/1169056100.db2.gz OIDVJAKXTKPSKK-UHFFFAOYSA-N 0 0 178.195 0.219 40 0 ACABRN O=c1cc2c(c[nH]1)NCC2 18531414 1169057365 /nfs/dbraw/zinc/05/73/65/1169057365.db2.gz WYCCNPHNTWRJEP-UHFFFAOYSA-N 0 0 136.154 0.755 40 0 ACABRN O[C@@H]1CCn2ccnc2C1 18558583 1169057771 /nfs/dbraw/zinc/05/77/71/1169057771.db2.gz HPDXVTVGQHLMKG-ZCFIWIBFSA-N 0 0 138.170 0.190 40 0 ACABRN [NH3+][C@@H](CC1=CC[C@@H](O)C=C1)C(=O)[O-] 22016612 1169060918 /nfs/dbraw/zinc/06/09/18/1169060918.db2.gz GSAQUDLGUVNCSI-YUMQZZPRSA-N 0 0 183.207 0.036 40 0 ACABRN COC(=O)CC(=O)C1CCOCC1 20447345 1169061419 /nfs/dbraw/zinc/06/14/19/1169061419.db2.gz DJMDVBNUOMSULY-UHFFFAOYSA-N 0 0 186.207 0.545 40 0 ACABRN [NH3+][C@@H](CC1=CC[C@H](O)C=C1)C(=O)[O-] 22016617 1169063145 /nfs/dbraw/zinc/06/31/45/1169063145.db2.gz GSAQUDLGUVNCSI-SFYZADRCSA-N 0 0 183.207 0.036 40 0 ACABRN O=C([O-])[C@H]1[NH2+]CC[C@@H]2C[C@@H]21 21064832 1169063829 /nfs/dbraw/zinc/06/38/29/1169063829.db2.gz WVVHFIFCEZKINX-SRQIZXRXSA-N 0 0 141.170 0.069 40 0 ACABRN COC(=O)C(=O)Cc1ccco1 32006485 1169064485 /nfs/dbraw/zinc/06/44/85/1169064485.db2.gz XUGGGLDQVCUNBJ-UHFFFAOYSA-N 0 0 168.148 0.564 40 0 ACABRN OC/C=C/I 32301983 1169066124 /nfs/dbraw/zinc/06/61/24/1169066124.db2.gz QPQXCZGFJJMKHH-OWOJBTEDSA-N 0 0 183.976 0.927 40 0 ACABRN [NH3+]CCc1cccc(OCC(=O)[O-])c1 34164093 1169069687 /nfs/dbraw/zinc/06/96/87/1169069687.db2.gz AWBCIZDYUXMRKU-UHFFFAOYSA-N 0 0 195.218 0.651 40 0 ACABRN COC(=O)CCn1nccc1N 34425130 1169072218 /nfs/dbraw/zinc/07/22/18/1169072218.db2.gz FQVJCBNQXHBOLQ-UHFFFAOYSA-N 0 0 169.184 0.028 40 0 ACABRN CC(=O)O[C@H](C)n1cncn1 35923535 1169074223 /nfs/dbraw/zinc/07/42/23/1169074223.db2.gz RWVAMJREFKTNFH-RXMQYKEDSA-N 0 0 155.157 0.360 40 0 ACABRN CC(=O)O[C@@H](C)n1cncn1 35923534 1169074542 /nfs/dbraw/zinc/07/45/42/1169074542.db2.gz RWVAMJREFKTNFH-YFKPBYRVSA-N 0 0 155.157 0.360 40 0 ACABRN C#CC(C)(O)C#C 36466036 1169075952 /nfs/dbraw/zinc/07/59/52/1169075952.db2.gz WWFDNPCGGZFLER-UHFFFAOYSA-N 0 0 94.113 0.004 40 0 ACABRN N=C1C=CC2=NC(=O)NC2=N1 39280057 1169086028 /nfs/dbraw/zinc/08/60/28/1169086028.db2.gz XLFVOBJLZVMPOX-UHFFFAOYSA-N 0 0 148.125 0.301 40 0 ACABRN Cc1ccc2nnc(C(N)=O)nc2c1 46088587 1169090393 /nfs/dbraw/zinc/09/03/93/1169090393.db2.gz IZRCKFOVHPYZHX-UHFFFAOYSA-N 0 0 188.190 0.432 40 0 ACABRN NC(=O)N1CCC1 79129051 1169105034 /nfs/dbraw/zinc/10/50/34/1169105034.db2.gz PVXOUGHWLCBJOW-UHFFFAOYSA-N 0 0 100.121 0.185 40 0 ACABRN Cc1cc(N)n2ncc(C)c2n1 84427514 1169118950 /nfs/dbraw/zinc/11/89/50/1169118950.db2.gz YLXYWZRICGBOMT-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 ACABRN Cc1ccc(-n2nnnc2N)cc1C 86456702 1169122233 /nfs/dbraw/zinc/12/22/33/1169122233.db2.gz XNHHDTZIEIMWSD-UHFFFAOYSA-N 0 0 189.222 0.861 40 0 ACABRN Nc1ccc2c(c1)OC[C@H](CO)O2 95704939 1169129215 /nfs/dbraw/zinc/12/92/15/1169129215.db2.gz YRUJRJMYUXXUSF-ZETCQYMHSA-N 0 0 181.191 0.401 40 0 ACABRN NC1=N[C@H](C(F)(F)F)CO1 95628674 1169129373 /nfs/dbraw/zinc/12/93/73/1169129373.db2.gz GEPHSJCLRNHUMX-REOHCLBHSA-N 0 0 154.091 0.262 40 0 ACABRN COC(=O)[C@@H]1Cc2cccc(N)c2O1 95628655 1169129911 /nfs/dbraw/zinc/12/99/11/1169129911.db2.gz KNRJDTPGYUJTDU-QMMMGPOBSA-N 0 0 193.202 0.745 40 0 ACABRN N[C@H]1N=C(C(F)(F)F)C=CO1 95628525 1169130532 /nfs/dbraw/zinc/13/05/32/1169130532.db2.gz MMYZTYXFAFJXAV-BYPYZUCNSA-N 0 0 166.102 0.776 40 0 ACABRN OCCC(F)F 95764099 1169131148 /nfs/dbraw/zinc/13/11/48/1169131148.db2.gz NKLMUTXYDLKTQU-UHFFFAOYSA-N 0 0 96.076 0.634 40 0 in-vitro ACABRN COc1cc(=O)c(N)c[nH]1 95628511 1169131108 /nfs/dbraw/zinc/13/11/08/1169131108.db2.gz UWXGWZXRNOMCKT-UHFFFAOYSA-N 0 0 140.142 0.378 40 0 ACABRN CCSC(=O)[C@@H]1CCC(=O)N1 96031865 1169132389 /nfs/dbraw/zinc/13/23/89/1169132389.db2.gz QASNJGKXGZXCTA-YFKPBYRVSA-N 0 0 173.237 0.545 40 0 in-vitro ACABRN C#CCc1ncc[nH]1 101246076 1169136176 /nfs/dbraw/zinc/13/61/76/1169136176.db2.gz VWWMOCYRKJTHHC-UHFFFAOYSA-N 0 0 106.128 0.585 40 0 ACABRN O=C1C[C@@H]2CC[C@H](CN1)O2 104624974 1169139712 /nfs/dbraw/zinc/13/97/12/1169139712.db2.gz MBHRDVAZLPWLJP-NTSWFWBYSA-N 0 0 141.170 0.054 40 0 ACABRN OC[C@]1(F)CCCOC1 108280613 1169142849 /nfs/dbraw/zinc/14/28/49/1169142849.db2.gz VSKWQZQMDGHKOA-ZCFIWIBFSA-N 0 0 134.150 0.497 40 0 ACABRN OC[C@@]1(F)CCCOC1 108280610 1169143013 /nfs/dbraw/zinc/14/30/13/1169143013.db2.gz VSKWQZQMDGHKOA-LURJTMIESA-N 0 0 134.150 0.497 40 0 ACABRN NCc1nc2c(N)cccc2o1 107704014 1169144360 /nfs/dbraw/zinc/14/43/60/1169144360.db2.gz GPOOKSVGHLOENG-UHFFFAOYSA-N 0 0 163.180 0.869 40 0 ACABRN COC(=O)[C@@H]1C(=O)[C@H]2C=C[C@]1(C)O2 110219364 1169145440 /nfs/dbraw/zinc/14/54/40/1169145440.db2.gz QYSBLDMBACXAQP-JHEQGTHGSA-N 0 0 182.175 0.072 40 0 ACABRN COC(=O)COCC(=S)OC 113144130 1169147211 /nfs/dbraw/zinc/14/72/11/1169147211.db2.gz XYMMVQAUXLFLAM-UHFFFAOYSA-N 0 0 178.209 0.150 40 0 ACABRN CCc1cncn1C 113261794 1169148034 /nfs/dbraw/zinc/14/80/34/1169148034.db2.gz NNUKGGJBMPLKIW-UHFFFAOYSA-N 0 0 110.160 0.983 40 0 ACABRN NC(=O)c1cnn(C(F)F)c1 114101663 1169150726 /nfs/dbraw/zinc/15/07/26/1169150726.db2.gz WBUQBXQCKREZGO-UHFFFAOYSA-N 0 0 161.111 0.377 40 0 ACABRN CO[C@H]1C[C@@H](CO)C1 114932257 1169152292 /nfs/dbraw/zinc/15/22/92/1169152292.db2.gz XIICKNMLKKNTGN-IZLXSQMJSA-N 0 0 116.160 0.404 40 0 ACABRN COC(=O)C[C@H]1C[C@@H](O)C1 114533093 1169154243 /nfs/dbraw/zinc/15/42/43/1169154243.db2.gz XMAIKRHUQZOPSW-IZLXSQMJSA-N 0 0 144.170 0.320 40 0 ACABRN Nc1cncc2n[nH]cc12 115623081 1169155425 /nfs/dbraw/zinc/15/54/25/1169155425.db2.gz JJSMGKGRPQGJKA-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 ACABRN COC(=O)c1csc([C@@H](C)O)n1 238339673 673937342 /nfs/dbraw/zinc/93/73/42/673937342.db2.gz GANREAOUFKTXMA-SCSAIBSYSA-N 0 0 187.220 0.983 40 0 ACABRN OC12CCC(O)(CC1)C2 118709595 1169161485 /nfs/dbraw/zinc/16/14/85/1169161485.db2.gz OJJJTYLZBXGDTK-UHFFFAOYSA-N 0 0 128.171 0.426 40 0 ACABRN C[C@@H]1C[C@H](O)C=C[C@@H](O)C=CC(=O)O1 299806705 673948230 /nfs/dbraw/zinc/94/82/30/673948230.db2.gz MKPZLFSGCUYQEY-IWSPIJDZSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN CCN(C)C(=O)c1cnn(C)c1N 133929814 1169187945 /nfs/dbraw/zinc/18/79/45/1169187945.db2.gz RVWVBYPCGQMTAK-UHFFFAOYSA-N 0 0 182.227 0.094 40 0 ACABRN C[C@]1(CC(=O)[O-])CCC[NH2+]1 228975289 673972770 /nfs/dbraw/zinc/97/27/70/673972770.db2.gz CXUOHJMYKSBRJC-SSDOTTSWSA-N 0 0 143.186 0.603 40 0 ACABRN CC(C)[C@H]1COC(=O)N1N 137055660 1169194439 /nfs/dbraw/zinc/19/44/39/1169194439.db2.gz HORXQDKUJVWRKN-RXMQYKEDSA-N 0 0 144.174 0.337 40 0 ACABRN CCn1ncc2c1CCC(=O)C2 204993205 673976553 /nfs/dbraw/zinc/97/65/53/673976553.db2.gz VYYRSAQLAJCKAR-UHFFFAOYSA-N 0 0 164.208 0.961 40 0 ACABRN CNC1=C(N=O)SCCN1 138592652 1169198326 /nfs/dbraw/zinc/19/83/26/1169198326.db2.gz NQXNZOQGABJWFX-UHFFFAOYSA-N 0 0 159.214 0.435 40 0 in-vitro ACABRN COc1cnc2n[nH]cc2c1 140827356 1169204683 /nfs/dbraw/zinc/20/46/83/1169204683.db2.gz MPAXALXOADULEQ-UHFFFAOYSA-N 0 0 149.153 0.967 40 0 in-vitro ACABRN CCOC(=O)C1=C(O)CC(=O)CC1 141725225 1169207434 /nfs/dbraw/zinc/20/74/34/1169207434.db2.gz WBQFRYDJJOVKLZ-SSDOTTSWSA-N 0 0 184.191 0.488 40 0 ACABRN CC1(C)[C@H](O)C[C@]1(C)O 143711560 1169213224 /nfs/dbraw/zinc/21/32/24/1169213224.db2.gz JNLQFFLZEDIPNF-VDTYLAMSSA-N 0 0 130.187 0.528 40 0 ACABRN CCn1cc(C#N)c([N+](=O)[O-])n1 143702494 1169213861 /nfs/dbraw/zinc/21/38/61/1169213861.db2.gz ZXKICUVDBVHCSL-UHFFFAOYSA-N 0 0 166.140 0.683 40 0 ACABRN CC1(C)[C@@H](O)C[C@]1(C)O 143711363 1169214152 /nfs/dbraw/zinc/21/41/52/1169214152.db2.gz JNLQFFLZEDIPNF-FSPLSTOPSA-N 0 0 130.187 0.528 40 0 ACABRN N#Cc1cn(CCF)nc1[N+](=O)[O-] 143705114 1169214662 /nfs/dbraw/zinc/21/46/62/1169214662.db2.gz OMIYGZXMINAAFD-UHFFFAOYSA-N 0 0 184.130 0.632 40 0 ACABRN CC1(C)[C@H](O)C[C@@]1(C)O 143711150 1169215150 /nfs/dbraw/zinc/21/51/50/1169215150.db2.gz JNLQFFLZEDIPNF-IYSWYEEDSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@H]1C[C@@H](O)C1 143635083 1169215287 /nfs/dbraw/zinc/21/52/87/1169215287.db2.gz BIAAEVYMOVFZDJ-URHBZAFASA-N 0 0 86.134 0.777 40 0 ACABRN CC1(C)[C@@H](O)C[C@@]1(C)O 143710955 1169215676 /nfs/dbraw/zinc/21/56/76/1169215676.db2.gz JNLQFFLZEDIPNF-CAHLUQPWSA-N 0 0 130.187 0.528 40 0 ACABRN COC(=O)c1noc2ncc(F)nc12 144193115 1169216909 /nfs/dbraw/zinc/21/69/09/1169216909.db2.gz PQPQJBBPHWUAOK-UHFFFAOYSA-N 0 0 197.125 0.544 40 0 ACABRN NNc1cccc2[nH]c(=O)ccc12 144104345 1169218186 /nfs/dbraw/zinc/21/81/86/1169218186.db2.gz UUDSIUBQZMHQJZ-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN CN1CCC2(CCC(=O)CC2)C1=O 143881453 1169218939 /nfs/dbraw/zinc/21/89/39/1169218939.db2.gz BLFZNNRHGKNBKY-UHFFFAOYSA-N 0 0 181.235 0.978 40 0 ACABRN OCc1cnc2n[nH]cc2c1 144252881 1169219426 /nfs/dbraw/zinc/21/94/26/1169219426.db2.gz GBGGWCRLSSCPJE-UHFFFAOYSA-N 0 0 149.153 0.450 40 0 ACABRN NC(=O)N1C[C@H]2CSC[C@H]2C1 711537029 674001973 /nfs/dbraw/zinc/00/19/73/674001973.db2.gz APRCTXZASVNIOQ-OLQVQODUSA-N 0 0 172.253 0.360 40 0 ACABRN O[C@H]1C[C@H]2C=C[C@@H](C1)O2 146010673 1169229669 /nfs/dbraw/zinc/22/96/69/1169229669.db2.gz ABVBRZBWLIIJPF-KVSKUHBBSA-N 0 0 126.155 0.465 40 0 ACABRN CC(=O)NCc1cnc(Cl)cn1 514251733 674026211 /nfs/dbraw/zinc/02/62/11/674026211.db2.gz RGIIRSLVEQJEIK-UHFFFAOYSA-N 0 0 185.614 0.766 40 0 ACABRN COC(=O)C(=CC1CC1)C(=O)OC 148441535 1169244816 /nfs/dbraw/zinc/24/48/16/1169244816.db2.gz DLJFXICLEBEWEU-UHFFFAOYSA-N 0 0 184.191 0.669 40 0 ACABRN CN(C)C(=O)N1C[C@H]2CC(=O)C[C@@H]2C1 148779138 1169247146 /nfs/dbraw/zinc/24/71/46/1169247146.db2.gz GTDBSXAQZGPRFO-HTQZYQBOSA-N 0 0 196.250 0.579 40 0 ACABRN CN(C)C(=O)N1C[C@H]2CC(=O)C[C@H]2C1 148779015 1169248348 /nfs/dbraw/zinc/24/83/48/1169248348.db2.gz GTDBSXAQZGPRFO-OCAPTIKFSA-N 0 0 196.250 0.579 40 0 ACABRN CN(C)C(=O)N1C[C@@H]2CC(=O)C[C@H]2C1 148779297 1169248967 /nfs/dbraw/zinc/24/89/67/1169248967.db2.gz GTDBSXAQZGPRFO-YUMQZZPRSA-N 0 0 196.250 0.579 40 0 ACABRN NC(=O)C1CC2(CSC2)C1 718437661 674061790 /nfs/dbraw/zinc/06/17/90/674061790.db2.gz LFOIFGPQOPIJIN-UHFFFAOYSA-N 0 0 157.238 0.615 40 0 ACABRN COC(=O)CC(C)(C)CO 169200182 1169293474 /nfs/dbraw/zinc/29/34/74/1169293474.db2.gz USFSJBKOJRCRLA-UHFFFAOYSA-N 0 0 146.186 0.568 40 0 ACABRN CS(=O)(=O)N[C@H]1CC12CCC2 721216917 674076638 /nfs/dbraw/zinc/07/66/38/674076638.db2.gz NURCYRJZUVDDAX-LURJTMIESA-N 0 0 175.253 0.478 40 0 ACABRN CS(=O)(=O)N[C@@H]1CC12CCC2 721216919 674077116 /nfs/dbraw/zinc/07/71/16/674077116.db2.gz NURCYRJZUVDDAX-ZCFIWIBFSA-N 0 0 175.253 0.478 40 0 ACABRN CNC(=O)[C@@H]1CCC(=O)N1C(C)C 197900504 1169298045 /nfs/dbraw/zinc/29/80/45/1169298045.db2.gz BGFRBUFUWNHOFB-ZETCQYMHSA-N 0 0 184.239 0.132 40 0 ACABRN C[C@H](O)CC1(O)CCC1 200232509 1169299136 /nfs/dbraw/zinc/29/91/36/1169299136.db2.gz UERVGSUZIDLCLH-LURJTMIESA-N 0 0 130.187 0.672 40 0 ACABRN CNC(=O)[C@@H]1CC12CCC2 202219225 1169306823 /nfs/dbraw/zinc/30/68/23/1169306823.db2.gz KVDYBWXMHXFLET-LURJTMIESA-N 0 0 139.198 0.923 40 0 ACABRN CNC(=O)[C@H]1CC12CCC2 202219249 1169307296 /nfs/dbraw/zinc/30/72/96/1169307296.db2.gz KVDYBWXMHXFLET-ZCFIWIBFSA-N 0 0 139.198 0.923 40 0 ACABRN CCOC(=O)c1n[nH]c2c1CNC2 204381738 1169313946 /nfs/dbraw/zinc/31/39/46/1169313946.db2.gz OWUQEUFWBVGZJW-UHFFFAOYSA-N 0 0 181.195 0.190 40 0 ACABRN O=C(CO)c1ccc(F)c([N+](=O)[O-])c1 204766355 1169315048 /nfs/dbraw/zinc/31/50/48/1169315048.db2.gz OHBBLINTNDMXEM-UHFFFAOYSA-N 0 0 199.137 0.909 40 0 ACABRN O=c1[nH]cc2ccccc2c1O 205996973 1169319375 /nfs/dbraw/zinc/31/93/75/1169319375.db2.gz CZTZXJIPKHSKCT-VIFPVBQESA-N 0 0 161.160 0.620 40 0 ACABRN Cc1ncnc2c1CC(=O)N2 205406985 1169321029 /nfs/dbraw/zinc/32/10/29/1169321029.db2.gz AMEAXTUYEVOHDV-UHFFFAOYSA-N 0 0 149.153 0.280 40 0 ACABRN COC(=O)[C@H]1C[C@H](CO)C1(C)C 210692407 1169321704 /nfs/dbraw/zinc/32/17/04/1169321704.db2.gz HGNLPBSEBMGOKI-RNFRBKRXSA-N 0 0 172.224 0.814 40 0 ACABRN COC(=O)[C@@H]1C[C@@H](CO)C1(C)C 210692436 1169323712 /nfs/dbraw/zinc/32/37/12/1169323712.db2.gz HGNLPBSEBMGOKI-BQBZGAKWSA-N 0 0 172.224 0.814 40 0 ACABRN O=C([O-])[C@@H]1[NH2+]CC[C@H]2C[C@H]21 211742581 1169327973 /nfs/dbraw/zinc/32/79/73/1169327973.db2.gz WVVHFIFCEZKINX-KVQBGUIXSA-N 0 0 141.170 0.069 40 0 ACABRN Cc1cc(N)nc2ccnn12 211833665 1169331965 /nfs/dbraw/zinc/33/19/65/1169331965.db2.gz GXLUARVSTAWWKE-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN [NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[O-] 212958990 1169333606 /nfs/dbraw/zinc/33/36/06/1169333606.db2.gz GTRUFTQABLIOLT-DBRKOABJSA-N 0 0 155.197 0.444 40 0 ACABRN Nc1ccnc2c(Cl)cnn12 213466880 1169333620 /nfs/dbraw/zinc/33/36/20/1169333620.db2.gz XJVIXRLVYSUGDW-UHFFFAOYSA-N 0 0 168.587 0.965 40 0 ACABRN [NH3+][C@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[O-] 212958862 1169334070 /nfs/dbraw/zinc/33/40/70/1169334070.db2.gz GTRUFTQABLIOLT-GBNDHIKLSA-N 0 0 155.197 0.444 40 0 ACABRN [NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@@H]2C(=O)[O-] 212958927 1169334351 /nfs/dbraw/zinc/33/43/51/1169334351.db2.gz GTRUFTQABLIOLT-MVIOUDGNSA-N 0 0 155.197 0.444 40 0 ACABRN [NH3+][C@H]1C[C@H]2C[C@@H]1C[C@@H]2C(=O)[O-] 212958810 1169334480 /nfs/dbraw/zinc/33/44/80/1169334480.db2.gz GTRUFTQABLIOLT-JWXFUTCRSA-N 0 0 155.197 0.444 40 0 ACABRN OC12CC(F)(C1)C2 216591676 1169336378 /nfs/dbraw/zinc/33/63/78/1169336378.db2.gz IFHBWPQZDXMXPB-UHFFFAOYSA-N 0 0 102.108 0.623 40 0 ACABRN OC12C3C4C1C1C2C3C41Br 216834843 1169336751 /nfs/dbraw/zinc/33/67/51/1169336751.db2.gz ANRCRDFQDMCTDC-UHFFFAOYSA-N 0 0 199.047 0.616 40 0 ACABRN CC(=O)N(C)C12CC(O)(C1)C2 219704646 1169347189 /nfs/dbraw/zinc/34/71/89/1169347189.db2.gz VVJZDRQLQLFOCX-UHFFFAOYSA-N 0 0 155.197 0.132 40 0 ACABRN CC(=O)NC12CC(C1)C2 219704535 1169347257 /nfs/dbraw/zinc/34/72/57/1169347257.db2.gz NITXXARKEONICI-UHFFFAOYSA-N 0 0 125.171 0.675 40 0 ACABRN CC(=O)NC12CC(OC(C)=O)(C1)C2 219704450 1169347456 /nfs/dbraw/zinc/34/74/56/1169347456.db2.gz IGSUQDHPOFVGAJ-UHFFFAOYSA-N 0 0 183.207 0.361 40 0 ACABRN CCOC12CC(NC(C)=O)(C1)C2 219704345 1169347863 /nfs/dbraw/zinc/34/78/63/1169347863.db2.gz AXTKMJNRNWWFQJ-UHFFFAOYSA-N 0 0 169.224 0.834 40 0 ACABRN CC12CC(C(N)=O)(C1)C2 223537522 1169360340 /nfs/dbraw/zinc/36/03/40/1169360340.db2.gz NAAGETHEXFAVCB-UHFFFAOYSA-N 0 0 125.171 0.662 40 0 ACABRN CCOC(=O)Cc1ccc(=O)[nH]c1 224379329 1169363742 /nfs/dbraw/zinc/36/37/42/1169363742.db2.gz WIOFHNGYXYCOHQ-UHFFFAOYSA-N 0 0 181.191 0.481 40 0 ACABRN COC(=O)Cc1cccc(F)n1 238395010 1169420145 /nfs/dbraw/zinc/42/01/45/1169420145.db2.gz KFHVMKQVQZPJIS-UHFFFAOYSA-N 0 0 169.155 0.936 40 0 in-vitro ACABRN O=C([O-])[C@H]1C[C@H]2C(=O)CCCC[C@@H]2[NH2+]1 238657971 1169421277 /nfs/dbraw/zinc/42/12/77/1169421277.db2.gz BFNMYWGGLKWBGS-GJMOJQLCSA-N 0 0 197.234 0.561 40 0 ACABRN [NH3+][C@@H]1C[C@H](C(=O)[O-])CC(F)(F)C1 238660129 1169421903 /nfs/dbraw/zinc/42/19/03/1169421903.db2.gz KBFZLHCDOOFIGV-CRCLSJGQSA-N 0 0 179.166 0.834 40 0 ACABRN NNC1CC(F)(F)C1 258652238 1169440242 /nfs/dbraw/zinc/44/02/42/1169440242.db2.gz ZOTPREGTSIZXDV-UHFFFAOYSA-N 0 0 122.118 0.247 40 0 ACABRN COC(=O)c1nccc2c1cnn2C 259871754 1169443731 /nfs/dbraw/zinc/44/37/31/1169443731.db2.gz UJGXRUTZDMXMRU-UHFFFAOYSA-N 0 0 191.190 0.755 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@@H]1CO 259936870 1169445232 /nfs/dbraw/zinc/44/52/32/1169445232.db2.gz BGZYKNGWFHOYNS-RNFRBKRXSA-N 0 0 158.197 0.568 40 0 ACABRN CCOC(=O)[C@H]1CC[C@@H]1CO 259936872 1169445629 /nfs/dbraw/zinc/44/56/29/1169445629.db2.gz BGZYKNGWFHOYNS-RQJHMYQMSA-N 0 0 158.197 0.568 40 0 ACABRN CCOC(=O)[C@H]1CC[C@H]1CO 261314994 1169456569 /nfs/dbraw/zinc/45/65/69/1169456569.db2.gz BGZYKNGWFHOYNS-BQBZGAKWSA-N 0 0 158.197 0.568 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@H]1CO 261314996 1169456932 /nfs/dbraw/zinc/45/69/32/1169456932.db2.gz BGZYKNGWFHOYNS-NKWVEPMBSA-N 0 0 158.197 0.568 40 0 ACABRN COC(=O)c1c[nH]c2nccnc12 261265111 1169457546 /nfs/dbraw/zinc/45/75/46/1169457546.db2.gz MOVHVDLLQHFLBS-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN COC(=O)c1nn(C)c2cnccc12 261216083 1169457652 /nfs/dbraw/zinc/45/76/52/1169457652.db2.gz KNQBIIIEMQKXEF-UHFFFAOYSA-N 0 0 191.190 0.755 40 0 ACABRN NNCC12CC(C1)C2 306959261 1169495506 /nfs/dbraw/zinc/49/55/06/1169495506.db2.gz XHNXQDXKEJDYNJ-UHFFFAOYSA-N 0 0 112.176 0.250 40 0 ACABRN C[C@H]1NCC1(F)F 306965633 1169495934 /nfs/dbraw/zinc/49/59/34/1169495934.db2.gz KKGBXWWINMKIKP-GSVOUGTGSA-N 0 0 107.103 0.613 40 0 ACABRN C[C@@H]1NCC1(F)F 306965635 1169495982 /nfs/dbraw/zinc/49/59/82/1169495982.db2.gz KKGBXWWINMKIKP-VKHMYHEASA-N 0 0 107.103 0.613 40 0 ACABRN O[C@H]1C[C@@H]2CC[C@H](C1)C21OCCO1 307258370 1169512946 /nfs/dbraw/zinc/51/29/46/1169512946.db2.gz FPZARQSEVWGCES-AYMMMOKOSA-N 0 0 184.235 0.910 40 0 ACABRN C[C@]1(F)C[C@@]([NH3+])(C(=O)[O-])C1 473244346 1169686872 /nfs/dbraw/zinc/68/68/72/1169686872.db2.gz ILMJJAKSEOUEPX-IZLXSQMJSA-N 0 0 147.149 0.291 40 0 ACABRN Cc1ncnc(OC2COC2)c1C 585651369 1169689125 /nfs/dbraw/zinc/68/91/25/1169689125.db2.gz DCHPRXJNMUQDHL-UHFFFAOYSA-N 0 0 180.207 0.871 40 0 ACABRN [NH3+]C12CC(CC(=O)[O-])(C1)C2 585669961 1169689360 /nfs/dbraw/zinc/68/93/60/1169689360.db2.gz FAMVDKSRWKZXDE-UHFFFAOYSA-N 0 0 141.170 0.343 40 0 ACABRN COC12CC(CO)(C1)C2 585669963 1169689521 /nfs/dbraw/zinc/68/95/21/1169689521.db2.gz FSPCSOJQLGGIAC-UHFFFAOYSA-N 0 0 128.171 0.548 40 0 ACABRN C[NH+](C)C12CC(C(=O)[O-])(C1)C2 585669990 1169689591 /nfs/dbraw/zinc/68/95/91/1169689591.db2.gz OXIGGLFKYFRXGD-UHFFFAOYSA-N 0 0 155.197 0.555 40 0 ACABRN COC(=O)C1(F)CC(F)C1 606301479 1169694294 /nfs/dbraw/zinc/69/42/94/1169694294.db2.gz WONNHHAMZNXLAK-UHFFFAOYSA-N 0 0 150.124 1.000 40 0 ACABRN COC(=O)C1(F)CC(O)C1 606301341 1169694484 /nfs/dbraw/zinc/69/44/84/1169694484.db2.gz JDDAJADITHKGCH-UHFFFAOYSA-N 0 0 148.133 0.022 40 0 ACABRN COC(=O)C1(C)CC(CO)C1 606302334 1169695139 /nfs/dbraw/zinc/69/51/39/1169695139.db2.gz FSYRWZCKDFWTQG-UHFFFAOYSA-N 0 0 158.197 0.568 40 0 ACABRN COC(=O)C1(F)CC(=O)C1 606301446 1169695345 /nfs/dbraw/zinc/69/53/45/1169695345.db2.gz UZAOZEAYLABQNK-UHFFFAOYSA-N 0 0 146.117 0.231 40 0 ACABRN CCNC(=O)c1cnc(N)s1 58084636 566258791 /nfs/dbraw/zinc/25/87/91/566258791.db2.gz XXDOSNXSYZXDNG-UHFFFAOYSA-N 0 0 171.225 0.475 40 0 ACABRN NC(=O)c1nn(C2CCCC2)cc1N 143779580 566267223 /nfs/dbraw/zinc/26/72/23/566267223.db2.gz ITSCSLHLIWIPFA-UHFFFAOYSA-N 0 0 194.238 0.679 40 0 ACABRN C[C@]1(O)OC(=O)c2cccnc21 197498351 566276264 /nfs/dbraw/zinc/27/62/64/566276264.db2.gz GDNMCJBDTFUNTE-QMMMGPOBSA-N 0 0 165.148 0.417 40 0 ACABRN C[C@@]1(O)OC(=O)c2cccnc21 197498334 566276588 /nfs/dbraw/zinc/27/65/88/566276588.db2.gz GDNMCJBDTFUNTE-MRVPVSSYSA-N 0 0 165.148 0.417 40 0 ACABRN NC(=O)c1n[nH]c2c1CCCCC2 238558760 566283655 /nfs/dbraw/zinc/28/36/55/566283655.db2.gz NCJNUQVPDASAPN-UHFFFAOYSA-N 0 0 179.223 0.778 40 0 ACABRN c1nnc(N2C[C@H]3COC[C@H]3C2)s1 1262694892 1170137158 /nfs/dbraw/zinc/13/71/58/1170137158.db2.gz KEXRWVPMOOSXTE-KNVOCYPGSA-N 0 0 197.263 0.621 40 0 ACABRN CCOC(=O)C12CC(CO)(C1)C2 1503865109 1170610495 /nfs/dbraw/zinc/61/04/95/1170610495.db2.gz QLSZNBHJTJDXIR-UHFFFAOYSA-N 0 0 170.208 0.712 40 0 ACABRN CC(C)n1cc(C(=O)N(C)C)c(N)n1 1548919240 1170650281 /nfs/dbraw/zinc/65/02/81/1170650281.db2.gz KZZBAYDZNUTONQ-UHFFFAOYSA-N 0 0 196.254 0.748 40 0 ACABRN CCNC(=O)c1cn(CC)nc1N 1548919416 1170650436 /nfs/dbraw/zinc/65/04/36/1170650436.db2.gz RZWDIVKUBPXEFU-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN COC(=O)c1cn(C(F)F)nc1N 1548918997 1170650484 /nfs/dbraw/zinc/65/04/84/1170650484.db2.gz AFUXSXZDWCDDOE-UHFFFAOYSA-N 0 0 191.137 0.647 40 0 ACABRN CCCNC(=O)c1cnn(CC)c1N 1548919435 1170650568 /nfs/dbraw/zinc/65/05/68/1170650568.db2.gz VDPPVDWTXLGGSZ-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCn1cc(C(=O)NC2CC2)c(N)n1 1548919444 1170650632 /nfs/dbraw/zinc/65/06/32/1170650632.db2.gz WGPUPZUCOSZEHJ-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN CCCNC(=O)c1cn(CC)nc1N 1548919190 1170650694 /nfs/dbraw/zinc/65/06/94/1170650694.db2.gz JKGGWFRLEBLQLQ-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCn1cc(C(=O)NC(C)C)c(N)n1 1548919398 1170650800 /nfs/dbraw/zinc/65/08/00/1170650800.db2.gz QDEFLNJUXINSJX-UHFFFAOYSA-N 0 0 196.254 0.623 40 0 ACABRN CNC(=O)c1cn(C(C)C)nc1N 1548919469 1170650870 /nfs/dbraw/zinc/65/08/70/1170650870.db2.gz YVWYLJGGOXESMN-UHFFFAOYSA-N 0 0 182.227 0.406 40 0 ACABRN O[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O 1547139886 1170650895 /nfs/dbraw/zinc/65/08/95/1170650895.db2.gz ISFGCZDZUUACJB-HBNTYKKESA-N 0 0 198.262 0.855 40 0 ACABRN CCn1cc(C(=O)N(C)C)c(N)n1 1548919459 1170650931 /nfs/dbraw/zinc/65/09/31/1170650931.db2.gz XBWZGWKPVWJJHF-UHFFFAOYSA-N 0 0 182.227 0.187 40 0 ACABRN CCCCNC(=O)c1cn(C)nc1N 1548919445 1170651110 /nfs/dbraw/zinc/65/11/10/1170651110.db2.gz WGQCAYCLFNSOLX-UHFFFAOYSA-N 0 0 196.254 0.532 40 0 ACABRN CCCn1cc(C(=O)NCC)c(N)n1 1548919115 1170651271 /nfs/dbraw/zinc/65/12/71/1170651271.db2.gz FDOITLZDYMLUAK-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCCn1cc(C(=O)NC)c(N)n1 1548919422 1170651299 /nfs/dbraw/zinc/65/12/99/1170651299.db2.gz SIAZARNNFORJEF-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN CCN(C)C(=O)c1cn(CC)nc1N 1548919095 1170651313 /nfs/dbraw/zinc/65/13/13/1170651313.db2.gz CRXNDPQMSAINLS-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN Cc1cc(O)cc(=O)n1C[C@@H](C)O 1547139636 1170651351 /nfs/dbraw/zinc/65/13/51/1170651351.db2.gz WNXLYIQOPDNNKN-SSDOTTSWSA-N 0 0 183.207 0.243 40 0 ACABRN CCCn1cc(C(=O)N(C)C)c(N)n1 1548919391 1170651388 /nfs/dbraw/zinc/65/13/88/1170651388.db2.gz PIKSMUFETTUZFP-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN CCN(C)C(=O)c1cnn(CC)c1N 1548919251 1170651679 /nfs/dbraw/zinc/65/16/79/1170651679.db2.gz LUICLUWMJSIKTN-UHFFFAOYSA-N 0 0 196.254 0.577 40 0 ACABRN CCNC(=O)c1cn(C(C)C)nc1N 1548919460 1170651756 /nfs/dbraw/zinc/65/17/56/1170651756.db2.gz XRKZFQQSTFESMC-UHFFFAOYSA-N 0 0 196.254 0.796 40 0 ACABRN COC(=O)c1cn(CCF)nc1N 1548919004 1170651907 /nfs/dbraw/zinc/65/19/07/1170651907.db2.gz AQUHTTQGZFHJBB-UHFFFAOYSA-N 0 0 187.174 0.221 40 0 ACABRN CC(C)(C)OC(=O)c1ccn(CO)n1 1548918729 1170652005 /nfs/dbraw/zinc/65/20/05/1170652005.db2.gz FGXLPQSYXRQGBH-UHFFFAOYSA-N 0 0 198.222 0.788 40 0 ACABRN O=C([O-])C1Cc2ccc(O)cc2C[NH2+]1 1560406272 1170661441 /nfs/dbraw/zinc/66/14/41/1170661441.db2.gz WSHZRSSKNDGYDL-UHFFFAOYSA-N 0 0 192.194 0.654 40 0 ACABRN C=CC1C[C@]1(N)C(=O)OCC 1560406068 1170661555 /nfs/dbraw/zinc/66/15/55/1170661555.db2.gz JSQPHAREVAWZIQ-MRVPVSSYSA-N 0 0 154.189 0.411 40 0 ACABRN CC(O)Cn1cnc2c(N)ncnc21 1560406716 1170661660 /nfs/dbraw/zinc/66/16/60/1170661660.db2.gz OHYQYCUOLZEBAF-UHFFFAOYSA-N 0 0 192.202 0.333 40 0 ACABRN O=C1N[C@@H](c2ccccc2)C1O 1560406636 1170661688 /nfs/dbraw/zinc/66/16/88/1170661688.db2.gz JHISVGTUZOPIAR-ZETCQYMHSA-N 0 0 162.168 0.762 40 0 ACABRN [NH3+]C(Cc1ccccc1)C(=O)[O-] 1560406127 1170661694 /nfs/dbraw/zinc/66/16/94/1170661694.db2.gz XYOMTFABUQCAIZ-UHFFFAOYSA-N 0 0 164.184 0.804 40 0 ACABRN CC(C)(C)C([NH3+])C(=O)[O-] 1560410661 1170661719 /nfs/dbraw/zinc/66/17/19/1170661719.db2.gz BXUFZBPTMKHCJM-UHFFFAOYSA-N 0 0 130.167 0.608 40 0 ACABRN [NH3+]C(CC1CC1)C(=O)[O-] 1560405209 1170661997 /nfs/dbraw/zinc/66/19/97/1170661997.db2.gz OYTJXJLEGWSMGT-UHFFFAOYSA-N 0 0 128.151 0.362 40 0 ACABRN NC1=CC=C(CO)C1 1560405410 1170662065 /nfs/dbraw/zinc/66/20/65/1170662065.db2.gz WOGSJJQVSLFEFF-UHFFFAOYSA-N 0 0 111.144 0.151 40 0 ACABRN OC1CCOC1 1560410807 1170662185 /nfs/dbraw/zinc/66/21/85/1170662185.db2.gz PISBKQRTASXUAZ-UHFFFAOYSA-N 0 0 87.098 0.311 40 0 ACABRN CC1NC(=O)OC1=O 1560405204 1170662274 /nfs/dbraw/zinc/66/22/74/1170662274.db2.gz MOGJGJNLPXZQGG-UHFFFAOYSA-N 0 0 114.080 0.832 40 0 ACABRN [NH3+]C(C(=O)[O-])c1ccsc1 1560408701 1170662472 /nfs/dbraw/zinc/66/24/72/1170662472.db2.gz WMCDHXTUWVQJPS-UHFFFAOYSA-N 0 0 156.186 0.671 40 0 ACABRN C=CC1C[C@]1(N)C(=O)OC 1560407455 1170662483 /nfs/dbraw/zinc/66/24/83/1170662483.db2.gz FQLNMSIUFAJXGS-SSDOTTSWSA-N 0 0 140.162 0.021 40 0 ACABRN OCC1CCCC[C@H]1CO 1560410848 1170662753 /nfs/dbraw/zinc/66/27/53/1170662753.db2.gz RMBQJUZMGBBNMJ-ZETCQYMHSA-N 0 0 143.206 0.736 40 0 ACABRN [NH3+][C@@H](c1ccccc1)C(O)C(=O)[O-] 1560410864 1170662793 /nfs/dbraw/zinc/66/27/93/1170662793.db2.gz SLXICLYYFCWHRV-ZETCQYMHSA-N 0 0 180.183 0.675 40 0 ACABRN CCOC(O)=C1CSCN1 1560408652 1170662882 /nfs/dbraw/zinc/66/28/82/1170662882.db2.gz IHQUCXXDVPCTRS-UHFFFAOYSA-N 0 0 160.218 0.916 40 0 ACABRN COC(=O)CC(C)O 1560407659 1170662890 /nfs/dbraw/zinc/66/28/90/1170662890.db2.gz ZYUJRJDZMLERCG-UHFFFAOYSA-N 0 0 117.124 0.474 40 0 ACABRN CC(C)CC([NH3+])CC(=O)[O-] 1560407699 1170662900 /nfs/dbraw/zinc/66/29/00/1170662900.db2.gz USQWLABGMBQXQT-UHFFFAOYSA-N 0 0 144.194 0.998 40 0 ACABRN [NH3+]C(Cc1cccs1)C(=O)[O-] 1560408641 1170662931 /nfs/dbraw/zinc/66/29/31/1170662931.db2.gz FOOJWBFKNTWEEQ-UHFFFAOYSA-N 0 0 170.213 0.866 40 0 ACABRN CC1(C)CC1C(N)=O 1560406104 1170662986 /nfs/dbraw/zinc/66/29/86/1170662986.db2.gz SIUWMXVTLHAPCU-UHFFFAOYSA-N 0 0 112.152 0.476 40 0 ACABRN [NH3+]C(Cc1ccc(F)cc1)C(=O)[O-] 1560408687 1170662989 /nfs/dbraw/zinc/66/29/89/1170662989.db2.gz RNTRMTLMHOFKME-UHFFFAOYSA-N 0 0 182.174 0.943 40 0 ACABRN O=Cc1cnc2nc(=S)[nH]n2c1 1738810316 1170976799 /nfs/dbraw/zinc/97/67/99/1170976799.db2.gz DHKNALVWMYSMGW-UHFFFAOYSA-N 0 0 180.192 0.599 40 0 ACABRN OC1(O)CC[C@H]2CC[C@@H]1C2 158069 571679511 /nfs/dbraw/zinc/67/95/11/571679511.db2.gz XARWQKZGAISNQF-RNFRBKRXSA-N 0 0 142.198 0.877 40 0 ACABRN OC1(O)CC[C@@H]2CC[C@H]1C2 158068 571680047 /nfs/dbraw/zinc/68/00/47/571680047.db2.gz XARWQKZGAISNQF-BQBZGAKWSA-N 0 0 142.198 0.877 40 0 ACABRN CCOC(=O)CNCC1(C)COC1 70616953 571689600 /nfs/dbraw/zinc/68/96/00/571689600.db2.gz GVIWIWBQPPHKOS-UHFFFAOYSA-N 0 0 187.239 0.176 40 0 ACABRN Nc1cnc2n[nH]c(CO)c2c1 116612807 571714598 /nfs/dbraw/zinc/71/45/98/571714598.db2.gz SDCQWHCONJEONO-UHFFFAOYSA-N 0 0 164.168 0.032 40 0 ACABRN [NH3+]Cc1ccc2[nH]nc(C(=O)[O-])c2c1 214625026 571766187 /nfs/dbraw/zinc/76/61/87/571766187.db2.gz IEWGADQSFSMTLE-UHFFFAOYSA-N 0 0 191.190 0.720 40 0 ACABRN [NH3+]Cc1cccc2[nH]nc(C(=O)[O-])c12 214625092 571763979 /nfs/dbraw/zinc/76/39/79/571763979.db2.gz KQDNQXSQFVMTGV-UHFFFAOYSA-N 0 0 191.190 0.720 40 0 ACABRN C[C@@H]1C(=O)C(=O)O[C@@H]1C 38482042 571764581 /nfs/dbraw/zinc/76/45/81/571764581.db2.gz JYTLIKVWYWOQTK-IUYQGCFVSA-N 0 0 128.127 0.137 40 0 ACABRN Cc1cncc(CCO)c1 1435982 571769788 /nfs/dbraw/zinc/76/97/88/571769788.db2.gz DCWOBGASFZVQNO-UHFFFAOYSA-N 0 0 137.182 0.925 40 0 ACABRN O=C1NCCC=C1Br 210972356 571770799 /nfs/dbraw/zinc/77/07/99/571770799.db2.gz XLMBRTWEFHUWRU-UHFFFAOYSA-N 0 0 176.013 0.785 40 0 ACABRN COc1ccc(Cl)[n+]([O-])n1 1565783 571773793 /nfs/dbraw/zinc/77/37/93/571773793.db2.gz KGSRLKOUXXYWDD-UHFFFAOYSA-N 0 0 160.560 0.377 40 0 ACABRN C[C@H]1C=C[C@H](C)N(C(N)=O)N1C(N)=O 1564266 571775770 /nfs/dbraw/zinc/77/57/70/571775770.db2.gz CLUCKSSFDAZVFO-WDSKDSINSA-N 0 0 198.226 0.010 40 0 ACABRN Cc1cc2nc(N)n[n+]([O-])c2cc1C 1613457 571777224 /nfs/dbraw/zinc/77/72/24/571777224.db2.gz YAPMVAUXOLBROP-UHFFFAOYSA-N 0 0 190.206 0.462 40 0 ACABRN Nc1nc(F)nc2[nH]ccc12 116860119 571780140 /nfs/dbraw/zinc/78/01/40/571780140.db2.gz NRBCUCXUBWAOST-UHFFFAOYSA-N 0 0 152.132 0.679 40 0 ACABRN COC(=O)[C@H]1C=CC1 143076629 571782604 /nfs/dbraw/zinc/78/26/04/571782604.db2.gz BZWAIHGCFIBCQL-YFKPBYRVSA-N 0 0 112.128 0.736 40 0 ACABRN O[C@H]1CC[C@H]2C[C@@H]1CC[C@@H]2O 1783052 571783931 /nfs/dbraw/zinc/78/39/31/571783931.db2.gz ZAFAKOTZLSQTTI-JBDRJPRFSA-N 0 0 156.225 0.918 40 0 ACABRN COP(=O)(CCCO)OC 140157141 571788378 /nfs/dbraw/zinc/78/83/78/571788378.db2.gz VVPIOJRUCSFBBJ-UHFFFAOYSA-N 0 0 168.129 0.855 40 0 ACABRN COC(=O)Cc1ccc(N)nc1 116908739 571793655 /nfs/dbraw/zinc/79/36/55/571793655.db2.gz NCFUUDBLLXKPLZ-UHFFFAOYSA-N 0 0 166.180 0.379 40 0 ACABRN CC(C)C[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 3973959 571820321 /nfs/dbraw/zinc/82/03/21/571820321.db2.gz WPLPJEWZNOILAV-JGVFFNPUSA-N 0 0 171.240 0.953 40 0 ACABRN CC[C@@H]1OC(=O)C(=O)[C@H]1C 4262045 571825280 /nfs/dbraw/zinc/82/52/80/571825280.db2.gz AYNMTGJJIRLCCD-WHFBIAKZSA-N 0 0 142.154 0.527 40 0 ACABRN CC[C@H]1OC(=O)C(=O)[C@H]1C 4262044 571826420 /nfs/dbraw/zinc/82/64/20/571826420.db2.gz AYNMTGJJIRLCCD-CRCLSJGQSA-N 0 0 142.154 0.527 40 0 ACABRN C=CC(=O)O[C@@H]1CCCO1 4794595 571829004 /nfs/dbraw/zinc/82/90/04/571829004.db2.gz FEUIEHHLVZUGPB-SSDOTTSWSA-N 0 0 142.154 0.852 40 0 ACABRN C=CC(=O)O[C@H]1CCCO1 4794598 571829370 /nfs/dbraw/zinc/82/93/70/571829370.db2.gz FEUIEHHLVZUGPB-ZETCQYMHSA-N 0 0 142.154 0.852 40 0 ACABRN O[C@H]1C[C@H]2CC[C@@H]1O2 5185440 571836890 /nfs/dbraw/zinc/83/68/90/571836890.db2.gz DXJWCIYSWHNWHQ-SRQIZXRXSA-N 0 0 114.144 0.299 40 0 ACABRN Cc1ccc(OC[C@H](O)CO)cc1 5781525 571847612 /nfs/dbraw/zinc/84/76/12/571847612.db2.gz HEILYJUNOUXHJQ-SECBINFHSA-N 0 0 182.219 0.727 40 0 ACABRN O[C@H]1C[C@@H](O)c2ccccc2[C@H]1O 6117446 571858970 /nfs/dbraw/zinc/85/89/70/571858970.db2.gz JZINUBOCUVPLGH-KXUCPTDWSA-N 0 0 180.203 0.518 40 0 biogenic,in-vitro ACABRN O[C@@H]1C[C@@H](O)[C@H](O)c2ccccc21 6117447 571859598 /nfs/dbraw/zinc/85/95/98/571859598.db2.gz JZINUBOCUVPLGH-OPRDCNLKSA-N 0 0 180.203 0.518 40 0 biogenic,in-vitro ACABRN C[C@H]1CC(=O)N[C@@H]1C(=O)OC(C)(C)C 38996731 571869409 /nfs/dbraw/zinc/86/94/09/571869409.db2.gz ZIHWXJZHTYYPFB-XPUUQOCRSA-N 0 0 199.250 0.853 40 0 ACABRN CC1=NC(=O)C2=CC=NC2=C1 39051113 571874849 /nfs/dbraw/zinc/87/48/49/571874849.db2.gz DYLDCEBYWPBPMQ-UHFFFAOYSA-N 0 0 146.149 0.882 40 0 ACABRN CN(C)C(=O)c1ccno1 39063864 571877057 /nfs/dbraw/zinc/87/70/57/571877057.db2.gz AHGOJJPVMFOGKL-UHFFFAOYSA-N 0 0 140.142 0.376 40 0 ACABRN O[C@H]([C@@H](O)C(F)(F)F)C(F)(F)F 39261076 571916257 /nfs/dbraw/zinc/91/62/57/571916257.db2.gz UZQRURWDAXNSCX-JCYAYHJZSA-N 0 0 198.062 0.833 40 0 ACABRN O[C@@H]([C@@H](O)C(F)(F)F)C(F)(F)F 39261074 571917674 /nfs/dbraw/zinc/91/76/74/571917674.db2.gz UZQRURWDAXNSCX-XIXRPRMCSA-N 0 0 198.062 0.833 40 0 ACABRN Cn1ncc(Cl)cc1=O 39338611 571921146 /nfs/dbraw/zinc/92/11/46/571921146.db2.gz RNUMDSZAIHARFX-UHFFFAOYSA-N 0 0 144.561 0.434 40 0 ACABRN CC(C)Cn1cnnc1 39331443 571921694 /nfs/dbraw/zinc/92/16/94/571921694.db2.gz GKFCIFGBXIWWFE-UHFFFAOYSA-N 0 0 125.175 0.934 40 0 ACABRN CC(C)(O)c1cnoc1 39399144 571926171 /nfs/dbraw/zinc/92/61/71/571926171.db2.gz IEQMCXYTPRUAGM-UHFFFAOYSA-N 0 0 127.143 0.902 40 0 ACABRN CC1(C)CC1(CO)CO 196144933 571931871 /nfs/dbraw/zinc/93/18/71/571931871.db2.gz YHLAEYZTZDWJIQ-UHFFFAOYSA-N 0 0 130.187 0.387 40 0 ACABRN OC1C2CC1C2 39617709 571932179 /nfs/dbraw/zinc/93/21/79/571932179.db2.gz SUSMIDHMPFGUKR-UHFFFAOYSA-N 0 0 84.118 0.387 40 0 ACABRN C[C@@H]1C[C@@H]1O 39643728 571934973 /nfs/dbraw/zinc/93/49/73/571934973.db2.gz IWOYJFLNKCFMOS-DMTCNVIQSA-N 0 0 72.107 0.387 40 0 ACABRN C[C@H]1C[C@@H]1O 39643729 571935312 /nfs/dbraw/zinc/93/53/12/571935312.db2.gz IWOYJFLNKCFMOS-IMJSIDKUSA-N 0 0 72.107 0.387 40 0 ACABRN C[C@H]1C[C@H]1O 39643731 571936177 /nfs/dbraw/zinc/93/61/77/571936177.db2.gz IWOYJFLNKCFMOS-IUYQGCFVSA-N 0 0 72.107 0.387 40 0 ACABRN C[C@@H]1C[C@H]1O 39643730 571936327 /nfs/dbraw/zinc/93/63/27/571936327.db2.gz IWOYJFLNKCFMOS-QWWZWVQMSA-N 0 0 72.107 0.387 40 0 ACABRN CC1C(=O)C=NN1C 39643910 571936864 /nfs/dbraw/zinc/93/68/64/571936864.db2.gz QMKWHULVMWIXFD-UHFFFAOYSA-N 0 0 112.132 0.434 40 0 ACABRN OCCOCCOc1ccccc1O 39988592 571937999 /nfs/dbraw/zinc/93/79/99/571937999.db2.gz GFRGVAWVWVGMFB-UHFFFAOYSA-N 0 0 198.218 0.780 40 0 ACABRN COC(=O)COCC(C)(F)F 221214520 571939748 /nfs/dbraw/zinc/93/97/48/571939748.db2.gz QPUGFOTZJIRTGP-UHFFFAOYSA-N 0 0 168.139 0.831 40 0 ACABRN CC(C)(O)CF 40441622 571954351 /nfs/dbraw/zinc/95/43/51/571954351.db2.gz GVEMIUUOJFZCOD-UHFFFAOYSA-N 0 0 92.113 0.727 40 0 ACABRN O=c1[nH]c2ccncc2cc1[O-] 40877897 571964908 /nfs/dbraw/zinc/96/49/08/571964908.db2.gz IOIXDXPZPWZYMM-UHFFFAOYSA-N 0 0 162.148 0.629 40 0 ACABRN C[C@@H]1CCC(=O)CN1C 32228771 571973700 /nfs/dbraw/zinc/97/37/00/571973700.db2.gz YAPCDYAEMOCVRE-ZCFIWIBFSA-N 0 0 127.187 0.670 40 0 ACABRN C[C@H]1CCC(=O)CN1C 32228773 571974287 /nfs/dbraw/zinc/97/42/87/571974287.db2.gz YAPCDYAEMOCVRE-LURJTMIESA-N 0 0 127.187 0.670 40 0 ACABRN Cc1c(O)cc(C[C@@H](C)O)oc1=O 14455547 572004415 /nfs/dbraw/zinc/00/44/15/572004415.db2.gz GGKULMZJHUQCEJ-RXMQYKEDSA-N 0 0 184.191 0.577 40 0 biogenic,in-vitro ACABRN COCCC(=N)OC 42436670 572019894 /nfs/dbraw/zinc/01/98/94/572019894.db2.gz PIBMPJUUZIIZRO-UHFFFAOYSA-N 0 0 117.148 0.647 40 0 ACABRN O=C1O[C@@H](O)c2c(F)cccc21 34088224 572052235 /nfs/dbraw/zinc/05/22/35/572052235.db2.gz VDEZGLPDQDKMSC-MRVPVSSYSA-N 0 0 168.123 0.987 40 0 ACABRN O=C1O[C@H](O)c2c(F)cccc21 34088225 572052295 /nfs/dbraw/zinc/05/22/95/572052295.db2.gz VDEZGLPDQDKMSC-QMMMGPOBSA-N 0 0 168.123 0.987 40 0 ACABRN S=C1NCNc2nc[nH]c21 34176100 572062031 /nfs/dbraw/zinc/06/20/31/572062031.db2.gz YRFFJFKPYCRKMP-UHFFFAOYSA-N 0 0 154.198 0.058 40 0 ACABRN c1cnn(CCn2cccn2)c1 34245918 572068222 /nfs/dbraw/zinc/06/82/22/572068222.db2.gz WMKDUMFUQLWMMI-UHFFFAOYSA-N 0 0 162.196 0.780 40 0 ACABRN C[C@]1(C(N)=O)CC1(F)F 34347234 572075496 /nfs/dbraw/zinc/07/54/96/572075496.db2.gz AFXQGQXDNQXECC-SCSAIBSYSA-N 0 0 135.113 0.517 40 0 ACABRN COc1cc2c(=O)[nH]cnc2cn1 34413769 572078260 /nfs/dbraw/zinc/07/82/60/572078260.db2.gz SGPOZFXLPFFDQY-UHFFFAOYSA-N 0 0 177.163 0.327 40 0 ACABRN O=S1(=O)C=Cc2cccnc21 34446263 572081461 /nfs/dbraw/zinc/08/14/61/572081461.db2.gz UJQZDWTZLUNKAH-UHFFFAOYSA-N 0 0 167.189 0.840 40 0 ACABRN COC1(OC)CC[C@H]1O 34454798 572082936 /nfs/dbraw/zinc/08/29/36/572082936.db2.gz AGUUATVSVNTRQD-RXMQYKEDSA-N 0 0 132.159 0.130 40 0 ACABRN COC1(OC)CC[C@@H]1O 34454797 572083770 /nfs/dbraw/zinc/08/37/70/572083770.db2.gz AGUUATVSVNTRQD-YFKPBYRVSA-N 0 0 132.159 0.130 40 0 ACABRN O=C1CC2CC1C2 34582187 572095666 /nfs/dbraw/zinc/09/56/66/572095666.db2.gz PWKFOXYVSDYYCK-UHFFFAOYSA-N 0 0 96.129 0.985 40 0 ACABRN Nc1c[nH]c2nccnc12 26059962 572106015 /nfs/dbraw/zinc/10/60/15/572106015.db2.gz FBTDWOBFILYFLN-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 ACABRN O=c1cc(O)ccn1-c1ccncc1 238690144 572122583 /nfs/dbraw/zinc/12/25/83/572122583.db2.gz YELFSHLRSMDLRZ-UHFFFAOYSA-N 0 0 188.186 0.938 40 0 ACABRN Nc1ccc2c(n1)OCC2 18532302 572159878 /nfs/dbraw/zinc/15/98/78/572159878.db2.gz FGYUGDJUIJUCJM-UHFFFAOYSA-N 0 0 136.154 0.599 40 0 ACABRN Oc1cnc2c(c1)CCN2 18531428 572159963 /nfs/dbraw/zinc/15/99/63/572159963.db2.gz LKJMGGJATZEZHD-UHFFFAOYSA-N 0 0 136.154 0.755 40 0 ACABRN Fc1ccn2ncnc2c1 18559957 572163227 /nfs/dbraw/zinc/16/32/27/572163227.db2.gz FARTXWDRAXYBNL-UHFFFAOYSA-N 0 0 137.117 0.868 40 0 ACABRN COC(=O)c1ccc(CNC=O)cc1 83145731 572203012 /nfs/dbraw/zinc/20/30/12/572203012.db2.gz DPWHZFAJUWDMGN-UHFFFAOYSA-N 0 0 193.202 0.719 40 0 ACABRN O=C(CO)OCC(F)(F)F 36458712 572210710 /nfs/dbraw/zinc/21/07/10/572210710.db2.gz NRBMVOHHBGFIOI-UHFFFAOYSA-N 0 0 158.075 0.084 40 0 ACABRN CCOC(=O)[C@H]1CC(=O)C[C@@H](C)N1 36456093 572211877 /nfs/dbraw/zinc/21/18/77/572211877.db2.gz OMAAJKNXDPULPV-HTRCEHHLSA-N 0 0 185.223 0.259 40 0 ACABRN O=C([O-])[C@@H]1CC[NH2+][C@@H]2C[C@@H]21 21064894 572221196 /nfs/dbraw/zinc/22/11/96/572221196.db2.gz JGYRIFWRPBYDKB-HSUXUTPPSA-N 0 0 141.170 0.069 40 0 ACABRN O=C([O-])[C@@H]1[NH2+]CC[C@@H]2C[C@@H]21 21064829 572240497 /nfs/dbraw/zinc/24/04/97/572240497.db2.gz WVVHFIFCEZKINX-NGJCXOISSA-N 0 0 141.170 0.069 40 0 ACABRN Cc1csc(C[C@@H]([NH3+])C(=O)[O-])n1 44286399 572384032 /nfs/dbraw/zinc/38/40/32/572384032.db2.gz IPAWCHKAOLUINX-RXMQYKEDSA-N 0 0 186.236 0.406 40 0 ACABRN CCOC(=O)[C@@H](C)NC1CSC1 308001525 572384432 /nfs/dbraw/zinc/38/44/32/572384432.db2.gz ZTUNAEJOJISILS-ZCFIWIBFSA-N 0 0 189.280 0.643 40 0 ACABRN CCOC(=O)[C@H](C)NC1CSC1 308001524 572384794 /nfs/dbraw/zinc/38/47/94/572384794.db2.gz ZTUNAEJOJISILS-LURJTMIESA-N 0 0 189.280 0.643 40 0 ACABRN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])ccn1 44294763 572385066 /nfs/dbraw/zinc/38/50/66/572385066.db2.gz WMRZJBHFDXVYCU-MRVPVSSYSA-N 0 0 180.207 0.344 40 0 ACABRN Cc1cc(CCO)ccn1 44380217 572408035 /nfs/dbraw/zinc/40/80/35/572408035.db2.gz BRHGIEPBWOHPOH-UHFFFAOYSA-N 0 0 137.182 0.925 40 0 ACABRN OCCc1ncc(F)cc1F 44381305 572409677 /nfs/dbraw/zinc/40/96/77/572409677.db2.gz GHPVPJSAJGYUAX-UHFFFAOYSA-N 0 0 159.135 0.895 40 0 ACABRN Cc1ccncc1CCO 44379905 572409764 /nfs/dbraw/zinc/40/97/64/572409764.db2.gz KHUNUJAFTLWWLY-UHFFFAOYSA-N 0 0 137.182 0.925 40 0 ACABRN OCCCc1csnn1 44382777 572409790 /nfs/dbraw/zinc/40/97/90/572409790.db2.gz ORYXZWJVYJBXRP-UHFFFAOYSA-N 0 0 144.199 0.463 40 0 ACABRN CC(C)C[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949817 572456276 /nfs/dbraw/zinc/45/62/76/572456276.db2.gz WPLPJEWZNOILAV-SFYZADRCSA-N 0 0 171.240 0.953 40 0 ACABRN COc1ccc(OC)c2n[nH]nc12 196791114 572459364 /nfs/dbraw/zinc/45/93/64/572459364.db2.gz FZAUGFXVVICANH-UHFFFAOYSA-N 0 0 179.179 0.975 40 0 ACABRN CCOC(=O)CC(=O)C[C@@H](C)O 238254857 572461902 /nfs/dbraw/zinc/46/19/02/572461902.db2.gz NAIPECNNHCELIY-ZCFIWIBFSA-N 0 0 174.196 0.280 40 0 ACABRN CCOC(=O)CC(=O)C[C@H](C)O 238254908 572464416 /nfs/dbraw/zinc/46/44/16/572464416.db2.gz NAIPECNNHCELIY-LURJTMIESA-N 0 0 174.196 0.280 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])Cc1cccc(O)c1 74245093 572473400 /nfs/dbraw/zinc/47/34/00/572473400.db2.gz MTQKSEKOKKQEDB-MRVPVSSYSA-N 0 0 195.218 0.737 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])Cc1cccc(O)c1 74245091 572474354 /nfs/dbraw/zinc/47/43/54/572474354.db2.gz MTQKSEKOKKQEDB-QMMMGPOBSA-N 0 0 195.218 0.737 40 0 ACABRN O=C(Nc1ccccc1)N1CC(O)C1 62797025 572512937 /nfs/dbraw/zinc/51/29/37/572512937.db2.gz QFGCLABHPSJYKW-UHFFFAOYSA-N 0 0 192.218 0.895 40 0 ACABRN Nc1ccnn1C(F)F 584907522 572544100 /nfs/dbraw/zinc/54/41/00/572544100.db2.gz IAKBSJZLDNEVKT-UHFFFAOYSA-N 0 0 133.101 0.860 40 0 ACABRN O=C1NCCC[C@H]1Oc1ccccn1 208115426 572551064 /nfs/dbraw/zinc/55/10/64/572551064.db2.gz LVKXHHYZPSLJPT-MRVPVSSYSA-N 0 0 192.218 0.739 40 0 ACABRN COC(=O)[C@H]1C[C@H](F)C1 114980255 572595020 /nfs/dbraw/zinc/59/50/20/572595020.db2.gz DFHXRDVUAAMVAQ-SYDPRGILSA-N 0 0 132.134 0.908 40 0 ACABRN O=C(CO)OCC(F)(F)C(F)F 308071972 572602392 /nfs/dbraw/zinc/60/23/92/572602392.db2.gz CADWOYAQSZVWMB-UHFFFAOYSA-N 0 0 190.092 0.422 40 0 ACABRN O=C1C[C@@H](CO)CN1CC1CC1 70054406 572630387 /nfs/dbraw/zinc/63/03/87/572630387.db2.gz QBPDVGIQEZTACE-MRVPVSSYSA-N 0 0 169.224 0.237 40 0 ACABRN O=C1C[C@H](CO)CN1CC1CC1 70054409 572630905 /nfs/dbraw/zinc/63/09/05/572630905.db2.gz QBPDVGIQEZTACE-QMMMGPOBSA-N 0 0 169.224 0.237 40 0 ACABRN C[C@H](O)CC(N)=S 48249502 572644782 /nfs/dbraw/zinc/64/47/82/572644782.db2.gz GVKGVMXQVZHJID-VKHMYHEASA-N 0 0 119.189 0.043 40 0 ACABRN Cc1nc(CNC2CC2)no1 48348218 572660945 /nfs/dbraw/zinc/66/09/45/572660945.db2.gz ZVZNEZOYRMEAIL-UHFFFAOYSA-N 0 0 153.185 0.630 40 0 ACABRN OCCCCCCn1ccnn1 308084515 572662375 /nfs/dbraw/zinc/66/23/75/572662375.db2.gz MKLKVRBLQFXYPA-UHFFFAOYSA-N 0 0 169.228 0.831 40 0 ACABRN CN1CC[C@H](n2cccn2)C1=O 70584004 572704824 /nfs/dbraw/zinc/70/48/24/572704824.db2.gz XWAGGNDLDHQIMD-ZETCQYMHSA-N 0 0 165.196 0.286 40 0 ACABRN CCO[C@@H]1OC=N[C@@H]1C 21991532 572711062 /nfs/dbraw/zinc/71/10/62/572711062.db2.gz LDHMPYLRAUWLGB-PHDIDXHHSA-N 0 0 129.159 0.796 40 0 ACABRN CCO[C@H]1OC=N[C@@H]1C 21991535 572711204 /nfs/dbraw/zinc/71/12/04/572711204.db2.gz LDHMPYLRAUWLGB-RITPCOANSA-N 0 0 129.159 0.796 40 0 ACABRN CCO[C@H]1OC=N[C@H]1C 21991541 572712201 /nfs/dbraw/zinc/71/22/01/572712201.db2.gz LDHMPYLRAUWLGB-WDSKDSINSA-N 0 0 129.159 0.796 40 0 ACABRN CCO[C@@H]1OC=N[C@H]1C 21991538 572713099 /nfs/dbraw/zinc/71/30/99/572713099.db2.gz LDHMPYLRAUWLGB-NTSWFWBYSA-N 0 0 129.159 0.796 40 0 ACABRN C[C@@H]1OC[C@@H]1CO 117698199 572752769 /nfs/dbraw/zinc/75/27/69/572752769.db2.gz GEWRDWGUVHFJTP-WHFBIAKZSA-N 0 0 102.133 0.014 40 0 ACABRN C[C@H]1OC[C@@H]1CO 117698201 572753104 /nfs/dbraw/zinc/75/31/04/572753104.db2.gz GEWRDWGUVHFJTP-UHNVWZDZSA-N 0 0 102.133 0.014 40 0 ACABRN C[C@H]1OC[C@H]1CO 117698205 572754241 /nfs/dbraw/zinc/75/42/41/572754241.db2.gz GEWRDWGUVHFJTP-RFZPGFLSSA-N 0 0 102.133 0.014 40 0 ACABRN C[C@@H]1OC[C@H]1CO 117698204 572754568 /nfs/dbraw/zinc/75/45/68/572754568.db2.gz GEWRDWGUVHFJTP-CRCLSJGQSA-N 0 0 102.133 0.014 40 0 ACABRN Cc1nccn1CCn1cc(N)cn1 49330469 572760533 /nfs/dbraw/zinc/76/05/33/572760533.db2.gz YBRNBQYOTXNRTG-UHFFFAOYSA-N 0 0 191.238 0.670 40 0 ACABRN CC#C[N@@H+]1CCC[C@@H]1C(=O)[O-] 117821192 572791157 /nfs/dbraw/zinc/79/11/57/572791157.db2.gz IAJMLBAIGYVVHM-SSDOTTSWSA-N 0 0 153.181 0.516 40 0 ACABRN CN1C(=O)NC(=O)[C@@H]1c1cccs1 49811606 572812595 /nfs/dbraw/zinc/81/25/95/572812595.db2.gz NNOXEGCQIUBCFD-LURJTMIESA-N 0 0 196.231 0.971 40 0 ACABRN COc1nc(OC)c(C=O)c(OC)n1 75600255 572883363 /nfs/dbraw/zinc/88/33/63/572883363.db2.gz DHIFNZLPRSJXST-UHFFFAOYSA-N 0 0 198.178 0.315 40 0 ACABRN CCn1cc(Cn2cnc(N)n2)cn1 50539851 572906566 /nfs/dbraw/zinc/90/65/66/572906566.db2.gz NXKJGRNYTGXLQS-UHFFFAOYSA-N 0 0 192.226 0.125 40 0 ACABRN Cc1cnn(CCn2cc(N)cn2)c1 50615013 572916215 /nfs/dbraw/zinc/91/62/15/572916215.db2.gz FCQBNJBZDLTEPO-UHFFFAOYSA-N 0 0 191.238 0.670 40 0 ACABRN Cc1ccnc([C@H]2COCCN2C)n1 72382220 572921771 /nfs/dbraw/zinc/92/17/71/572921771.db2.gz KSBSHZJIAAMIBZ-SECBINFHSA-N 0 0 193.250 0.788 40 0 ACABRN CCCCC1(O)COC1 116769498 572934589 /nfs/dbraw/zinc/93/45/89/572934589.db2.gz OPRBHSNHUMLSOP-UHFFFAOYSA-N 0 0 130.187 0.938 40 0 ACABRN CC(=O)OCC(=O)c1ccccn1 238140548 572939945 /nfs/dbraw/zinc/93/99/45/572939945.db2.gz PKCHJOYORTYKQW-UHFFFAOYSA-N 0 0 179.175 0.827 40 0 ACABRN [NH3+][C@H](CO)c1cncc(F)c1 104528458 572996543 /nfs/dbraw/zinc/99/65/43/572996543.db2.gz JTFJNWJSUFENLY-SSDOTTSWSA-N 0 0 156.160 0.213 40 0 ACABRN COc1cccc2c1[nH]c(=O)n2C 113287685 572998390 /nfs/dbraw/zinc/99/83/90/572998390.db2.gz NRHWLCISHXOUGU-UHFFFAOYSA-N 0 0 178.191 0.875 40 0 ACABRN Nc1ncnn2cc(C=O)cc12 113460203 573007126 /nfs/dbraw/zinc/00/71/26/573007126.db2.gz BLJVITHGIPXRDS-UHFFFAOYSA-N 0 0 162.152 0.124 40 0 ACABRN [NH3+][C@H](C[C@@H]1CCCOC1)C(=O)[O-] 82399745 573024274 /nfs/dbraw/zinc/02/42/74/573024274.db2.gz CCXBKWDQBMMIAM-NKWVEPMBSA-N 0 0 173.212 0.215 40 0 ACABRN [NH3+][C@H](C[C@H]1CCCOC1)C(=O)[O-] 82399744 573025904 /nfs/dbraw/zinc/02/59/04/573025904.db2.gz CCXBKWDQBMMIAM-RNFRBKRXSA-N 0 0 173.212 0.215 40 0 ACABRN O[C@@H]1CCCN[C@@H]1C(F)(F)F 82401644 573026003 /nfs/dbraw/zinc/02/60/03/573026003.db2.gz HRXOCFAASSUVGL-UHNVWZDZSA-N 0 0 169.146 0.662 40 0 ACABRN Cc1cnn(-c2cnccn2)c1 87969590 573034223 /nfs/dbraw/zinc/03/42/23/573034223.db2.gz RVNQMBURXSZHEY-UHFFFAOYSA-N 0 0 160.180 0.971 40 0 ACABRN NC1=C(N)CCCC1 104586159 573041167 /nfs/dbraw/zinc/04/11/67/573041167.db2.gz ZTOGYGRJDIWKAQ-UHFFFAOYSA-N 0 0 112.176 0.689 40 0 ACABRN CCCCOC(=O)Cn1cc(N)cn1 41043811 573042636 /nfs/dbraw/zinc/04/26/36/573042636.db2.gz YYZVNXXMNKFUAU-UHFFFAOYSA-N 0 0 197.238 0.809 40 0 ACABRN OCc1ccc(CO)c(F)c1 114016151 573049553 /nfs/dbraw/zinc/04/95/53/573049553.db2.gz VTAGMGCMOYMQDX-UHFFFAOYSA-N 0 0 156.156 0.810 40 0 ACABRN C[S@@](=O)c1cc[nH]c1 104606423 573062718 /nfs/dbraw/zinc/06/27/18/573062718.db2.gz PYPIVZOWVFRWBP-QMMMGPOBSA-N 0 0 129.184 0.752 40 0 ACABRN C[S@](=O)c1cc[nH]c1 104606427 573065009 /nfs/dbraw/zinc/06/50/09/573065009.db2.gz PYPIVZOWVFRWBP-MRVPVSSYSA-N 0 0 129.184 0.752 40 0 ACABRN C[S@](=O)c1ccc[nH]1 104614159 573074864 /nfs/dbraw/zinc/07/48/64/573074864.db2.gz RIZFDHZSABJWDZ-MRVPVSSYSA-N 0 0 129.184 0.752 40 0 ACABRN C[S@@](=O)c1ccc[nH]1 104614155 573074923 /nfs/dbraw/zinc/07/49/23/573074923.db2.gz RIZFDHZSABJWDZ-QMMMGPOBSA-N 0 0 129.184 0.752 40 0 ACABRN COC(=O)C[C@H]1C[C@H](O)C1 114526859 573089553 /nfs/dbraw/zinc/08/95/53/573089553.db2.gz XMAIKRHUQZOPSW-OLQVQODUSA-N 0 0 144.170 0.320 40 0 ACABRN CS(=O)(=O)c1cc[nH]c1 104630862 573094323 /nfs/dbraw/zinc/09/43/23/573094323.db2.gz CTMWDRVOGLRNOH-UHFFFAOYSA-N 0 0 145.183 0.418 40 0 ACABRN Cc1[nH]c(=O)c(C)cc1N 104633391 573097247 /nfs/dbraw/zinc/09/72/47/573097247.db2.gz YMOQEUFFNAIQSP-UHFFFAOYSA-N 0 0 138.170 0.986 40 0 ACABRN CCNC(=O)c1cnn(CC)c1N 257941231 573102072 /nfs/dbraw/zinc/10/20/72/573102072.db2.gz QVFXSXUMASZQOB-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN Cc1ccnc2cc(N)nn12 104638216 573105136 /nfs/dbraw/zinc/10/51/36/573105136.db2.gz XUNLEYZGUNFSAK-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN Cc1ccn2nc(N)nc2n1 104636446 573105398 /nfs/dbraw/zinc/10/53/98/573105398.db2.gz JVHYVDARZRTLCQ-UHFFFAOYSA-N 0 0 149.157 0.015 40 0 ACABRN CCc1[nH]nc(C(N)=O)c1F 238283078 573130479 /nfs/dbraw/zinc/13/04/79/573130479.db2.gz AJLMSGYCHDIPPT-UHFFFAOYSA-N 0 0 157.148 0.210 40 0 ACABRN CN(C)Cc1ncc(N)cn1 85792147 573147852 /nfs/dbraw/zinc/14/78/52/573147852.db2.gz MJWBDVDCZLZLAJ-UHFFFAOYSA-N 0 0 152.201 0.120 40 0 ACABRN CC(C)(C(=O)[O-])[C@@H]1C[NH+]2CCN1CC2 115118876 573161641 /nfs/dbraw/zinc/16/16/41/573161641.db2.gz QHPJFOSTDOSJQP-QMMMGPOBSA-N 0 0 198.266 0.097 40 0 ACABRN O=C1C[C@H](F)CCN1 104680331 573176047 /nfs/dbraw/zinc/17/60/47/573176047.db2.gz XGUDIMCVOZNVMA-SCSAIBSYSA-N 0 0 117.123 0.235 40 0 ACABRN O=C1CC[C@H](F)CN1 104681068 573176784 /nfs/dbraw/zinc/17/67/84/573176784.db2.gz STMMVGPLMQFHLS-BYPYZUCNSA-N 0 0 117.123 0.235 40 0 ACABRN O=C1CC[C@@H](F)CN1 104681065 573177175 /nfs/dbraw/zinc/17/71/75/573177175.db2.gz STMMVGPLMQFHLS-SCSAIBSYSA-N 0 0 117.123 0.235 40 0 ACABRN O=C1C[C@@H](F)CCN1 104680332 573178159 /nfs/dbraw/zinc/17/81/59/573178159.db2.gz XGUDIMCVOZNVMA-BYPYZUCNSA-N 0 0 117.123 0.235 40 0 ACABRN C[C@@H](O)c1cc2c(N)ncnn2c1 104684230 573182312 /nfs/dbraw/zinc/18/23/12/573182312.db2.gz MNACDESYBZYKFI-RXMQYKEDSA-N 0 0 178.195 0.365 40 0 ACABRN COc1ccnc(NC(N)=S)c1 142226682 573191404 /nfs/dbraw/zinc/19/14/04/573191404.db2.gz XWGTWUYPEGOISB-UHFFFAOYSA-N 0 0 183.236 0.746 40 0 ACABRN CC1(C)C(=O)Nc2ncncc21 142266702 573194808 /nfs/dbraw/zinc/19/48/08/573194808.db2.gz CRMSVJAOZAUGPA-UHFFFAOYSA-N 0 0 163.180 0.706 40 0 ACABRN CC1(C)COC[C@@H](CO)O1 115457683 573198365 /nfs/dbraw/zinc/19/83/65/573198365.db2.gz VDHPCUZQKVYRPU-ZCFIWIBFSA-N 0 0 146.186 0.173 40 0 ACABRN COC(=O)/C=C/F 115865690 573221086 /nfs/dbraw/zinc/22/10/86/573221086.db2.gz DIDZABFEHPIBBM-NSCUHMNNSA-N 0 0 104.080 0.643 40 0 ACABRN Nc1cn(C2CC2)nn1 211618810 573242332 /nfs/dbraw/zinc/24/23/32/573242332.db2.gz APQVXCJWAKCUGS-UHFFFAOYSA-N 0 0 124.147 0.195 40 0 ACABRN CN(C)c1n[nH]c2ncc(N)cc12 116349443 573267263 /nfs/dbraw/zinc/26/72/63/573267263.db2.gz AGSSBTBQOPKZKZ-UHFFFAOYSA-N 0 0 177.211 0.606 40 0 ACABRN CCn1ncc(C(=O)N(C)C)c1N 257998518 573295122 /nfs/dbraw/zinc/29/51/22/573295122.db2.gz YVFVNHCJTZVMTL-UHFFFAOYSA-N 0 0 182.227 0.187 40 0 ACABRN COC(=O)C1(CCO)CCC1 258627579 573311287 /nfs/dbraw/zinc/31/12/87/573311287.db2.gz XIQKLUVNBPXBQK-UHFFFAOYSA-N 0 0 158.197 0.712 40 0 ACABRN CON(C)C(=O)C(C)(C)CO 238341455 573321004 /nfs/dbraw/zinc/32/10/04/573321004.db2.gz SZJMFLISUFWJJV-UHFFFAOYSA-N 0 0 161.201 0.025 40 0 ACABRN COC(=O)[C@H]1CCC2(CC2)CN1 238360209 573334915 /nfs/dbraw/zinc/33/49/15/573334915.db2.gz DWVZIOXLHHQDPY-SSDOTTSWSA-N 0 0 169.224 0.692 40 0 ACABRN CN[C@H](C(=O)OC)C1CCCC1 50272624 573345602 /nfs/dbraw/zinc/34/56/02/573345602.db2.gz GQWBTXRNUNYXGL-QMMMGPOBSA-N 0 0 171.240 0.938 40 0 ACABRN COc1ccc(C)c(C(O)O)c1 238361846 573362669 /nfs/dbraw/zinc/36/26/69/573362669.db2.gz LPEMYGWCTGVCQV-UHFFFAOYSA-N 0 0 168.192 0.987 40 0 ACABRN COc1cc(O)c2c(c1)OCC2=O 238371663 573376189 /nfs/dbraw/zinc/37/61/89/573376189.db2.gz GJWUTAJGAYLDEA-UHFFFAOYSA-N 0 0 180.159 0.976 40 0 ACABRN COC(=O)C12CCCC(O)(C1)C2 238375737 573384789 /nfs/dbraw/zinc/38/47/89/573384789.db2.gz MVHVWNVDEAKZDS-UHFFFAOYSA-N 0 0 170.208 0.855 40 0 ACABRN O[C@H]1COC2(CC2)C1 118169394 573389544 /nfs/dbraw/zinc/38/95/44/573389544.db2.gz GEAKSOHRNZXSDG-RXMQYKEDSA-N 0 0 114.144 0.300 40 0 ACABRN COc1cnc(C(C)=O)nc1 118253569 573389664 /nfs/dbraw/zinc/38/96/64/573389664.db2.gz QQDLTPZBHRJRMJ-UHFFFAOYSA-N 0 0 152.153 0.688 40 0 ACABRN O[C@@H]1COC2(CC2)C1 118169392 573391418 /nfs/dbraw/zinc/39/14/18/573391418.db2.gz GEAKSOHRNZXSDG-YFKPBYRVSA-N 0 0 114.144 0.300 40 0 ACABRN COc1ccc2ncnn2c1 238384228 573415300 /nfs/dbraw/zinc/41/53/00/573415300.db2.gz VWRYFYNYPOWIFU-UHFFFAOYSA-N 0 0 149.153 0.738 40 0 ACABRN C[C@@H]1C(=O)Nc2ncncc21 238392971 573429446 /nfs/dbraw/zinc/42/94/46/573429446.db2.gz CJOFHORAGAOJEB-BYPYZUCNSA-N 0 0 149.153 0.532 40 0 ACABRN C[C@@H]1C[C@H](O)C=C[C@H](O)C=CC(=O)O1 308586447 573444436 /nfs/dbraw/zinc/44/44/36/573444436.db2.gz MKPZLFSGCUYQEY-HRDYMLBCSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN CCOC(=O)c1cc(CO)n(C)n1 144217070 573444518 /nfs/dbraw/zinc/44/45/18/573444518.db2.gz MKOYATXEIIIEEK-UHFFFAOYSA-N 0 0 184.195 0.089 40 0 ACABRN O=C1NCCOc2cc(O)ccc21 107252492 573447585 /nfs/dbraw/zinc/44/75/85/573447585.db2.gz UPEPOORKWSYULD-UHFFFAOYSA-N 0 0 179.175 0.514 40 0 ACABRN C[C@@H]1C[NH2+]C[C@H](F)C1 107259340 573449608 /nfs/dbraw/zinc/44/96/08/573449608.db2.gz VMUOKGGRSYSNOW-NTSWFWBYSA-N 0 0 117.167 0.954 40 0 ACABRN C[C@@H]1C[NH2+]C[C@@H](F)C1 107259333 573450075 /nfs/dbraw/zinc/45/00/75/573450075.db2.gz VMUOKGGRSYSNOW-WDSKDSINSA-N 0 0 117.167 0.954 40 0 ACABRN COC(=O)[C@H]1CC(F)(F)CCN1 107268397 573461799 /nfs/dbraw/zinc/46/17/99/573461799.db2.gz FMLQYMJXPOGPBV-RXMQYKEDSA-N 0 0 179.166 0.547 40 0 ACABRN Cc1n[nH]cc1F 79515188 573461900 /nfs/dbraw/zinc/46/19/00/573461900.db2.gz OFPLNBAFXLMBEM-UHFFFAOYSA-N 0 0 100.096 0.857 40 0 ACABRN Cc1ccnc(OCC(=O)N(C)C)n1 56906930 573477064 /nfs/dbraw/zinc/47/70/64/573477064.db2.gz AABOBCJUGHCXER-UHFFFAOYSA-N 0 0 195.222 0.252 40 0 ACABRN OCC=C(F)F 94986132 573487730 /nfs/dbraw/zinc/48/77/30/573487730.db2.gz GUWIZLFGIILDAL-UHFFFAOYSA-N 0 0 94.060 0.759 40 0 ACABRN CO[C@@H](C)c1nccc(=O)[nH]1 86574258 573496883 /nfs/dbraw/zinc/49/68/83/573496883.db2.gz BDESDKTYVGABEB-YFKPBYRVSA-N 0 0 154.169 0.477 40 0 ACABRN CO[C@H](C)c1nccc(=O)[nH]1 86574259 573496370 /nfs/dbraw/zinc/49/63/70/573496370.db2.gz BDESDKTYVGABEB-RXMQYKEDSA-N 0 0 154.169 0.477 40 0 ACABRN O=Cc1cnc(OCC(F)F)nc1 126451257 573539748 /nfs/dbraw/zinc/53/97/48/573539748.db2.gz YGXNVYRYPBDKPA-UHFFFAOYSA-N 0 0 188.133 0.933 40 0 ACABRN C[C@H]1C(=O)Nc2ncncc21 238436964 573552200 /nfs/dbraw/zinc/55/22/00/573552200.db2.gz CJOFHORAGAOJEB-SCSAIBSYSA-N 0 0 149.153 0.532 40 0 ACABRN Nc1cncnc1C1CC1 75462177 573575764 /nfs/dbraw/zinc/57/57/64/573575764.db2.gz PKBQYSVVBPEHBE-UHFFFAOYSA-N 0 0 135.170 0.936 40 0 ACABRN NN=c1nc[nH]cc1Br 78720702 573588434 /nfs/dbraw/zinc/58/84/34/573588434.db2.gz CGJWBORAUALYIH-UHFFFAOYSA-N 0 0 189.016 0.525 40 0 ACABRN CSC1=NC(=O)C2=CC=NC2=N1 83750035 573615575 /nfs/dbraw/zinc/61/55/75/573615575.db2.gz RTBVOHJGHCSPRA-UHFFFAOYSA-N 0 0 179.204 0.655 40 0 ACABRN C[C@H](O)c1ncco1 75853245 573708126 /nfs/dbraw/zinc/70/81/26/573708126.db2.gz WNVWRYIMIGDBHR-BYPYZUCNSA-N 0 0 113.116 0.728 40 0 ACABRN C[C@@H](O)c1ncco1 75853246 573708300 /nfs/dbraw/zinc/70/83/00/573708300.db2.gz WNVWRYIMIGDBHR-SCSAIBSYSA-N 0 0 113.116 0.728 40 0 ACABRN Cc1cnc(C(=N)N)s1 75847713 573709705 /nfs/dbraw/zinc/70/97/05/573709705.db2.gz XXVZKSAHUNVNAQ-UHFFFAOYSA-N 0 0 141.199 0.736 40 0 ACABRN O=C1C=N[C@H]2CCCC[C@H]2N1 143281586 573740734 /nfs/dbraw/zinc/74/07/34/573740734.db2.gz LHRGOVPAWZDMDA-NKWVEPMBSA-N 0 0 152.197 0.498 40 0 ACABRN OC[C@@H]1CC[C@H]1F 257866661 573758372 /nfs/dbraw/zinc/75/83/72/573758372.db2.gz XCAGMHUWUXSOLM-CRCLSJGQSA-N 0 0 104.124 0.727 40 0 ACABRN OC[C@H]1CC[C@H]1F 257866662 573759673 /nfs/dbraw/zinc/75/96/73/573759673.db2.gz XCAGMHUWUXSOLM-RFZPGFLSSA-N 0 0 104.124 0.727 40 0 ACABRN CCn1ncc(C(=O)NC(C)C)c1N 257876201 573780180 /nfs/dbraw/zinc/78/01/80/573780180.db2.gz GILCQWHFGXRMPS-UHFFFAOYSA-N 0 0 196.254 0.623 40 0 ACABRN Cc1nnc2n1NC=CS2 238522886 573841135 /nfs/dbraw/zinc/84/11/35/573841135.db2.gz HQZFZAAFZZEQOH-UHFFFAOYSA-N 0 0 154.198 0.526 40 0 ACABRN NC1(C(F)(F)F)CSC1 258516959 573848466 /nfs/dbraw/zinc/84/84/66/573848466.db2.gz LWNGXJZFAGQCJH-UHFFFAOYSA-N 0 0 157.160 0.993 40 0 ACABRN CC(=O)OC[C@H]1CC[C@@H]1CO 238166293 573855935 /nfs/dbraw/zinc/85/59/35/573855935.db2.gz ULMCYJQQTKKLOY-HTQZYQBOSA-N 0 0 158.197 0.568 40 0 ACABRN CC1(C)OC[C@@]1(C)CO 238176608 573876909 /nfs/dbraw/zinc/87/69/09/573876909.db2.gz UPAQXUXPBCCNPX-SSDOTTSWSA-N 0 0 130.187 0.794 40 0 ACABRN O=C1NCCC[C@@H]1C(=O)C(F)(F)F 238552833 573882315 /nfs/dbraw/zinc/88/23/15/573882315.db2.gz XSPIMVSFCGDBHF-SCSAIBSYSA-N 0 0 195.140 0.644 40 0 ACABRN O=C1NCCC[C@H]1C(=O)C(F)(F)F 238552650 573882633 /nfs/dbraw/zinc/88/26/33/573882633.db2.gz XSPIMVSFCGDBHF-BYPYZUCNSA-N 0 0 195.140 0.644 40 0 ACABRN CC(=O)[C@]1(C)C[NH2+][C@H](C(=O)[O-])C1 306354747 573891782 /nfs/dbraw/zinc/89/17/82/573891782.db2.gz BWJNXEJAXQFBOE-XPUUQOCRSA-N 0 0 171.196 0.028 40 0 ACABRN CC(C)N1C[C@@H](CO)CCC1=O 238182970 573911749 /nfs/dbraw/zinc/91/17/49/573911749.db2.gz LQPGSKQUROLYLQ-QMMMGPOBSA-N 0 0 171.240 0.626 40 0 ACABRN CC(C)N1C[C@H](CO)CCC1=O 238184130 573912540 /nfs/dbraw/zinc/91/25/40/573912540.db2.gz LQPGSKQUROLYLQ-MRVPVSSYSA-N 0 0 171.240 0.626 40 0 ACABRN Cc1n[nH]c(=O)n1C[C@@H]1CCCO1 103210399 573916345 /nfs/dbraw/zinc/91/63/45/573916345.db2.gz ZDOWCNYOGNZOGV-ZETCQYMHSA-N 0 0 183.211 0.059 40 0 ACABRN O=Cc1cn(CC2CCC2)nn1 85271582 574026188 /nfs/dbraw/zinc/02/61/88/574026188.db2.gz WHXYXUXSBGUTTC-UHFFFAOYSA-N 0 0 165.196 0.891 40 0 ACABRN CCCCOCC[C@H]([NH3+])C(=O)[O-] 49262415 574026205 /nfs/dbraw/zinc/02/62/05/574026205.db2.gz MNWJQZSYVCOGQD-ZETCQYMHSA-N 0 0 175.228 0.605 40 0 ACABRN CCc1ccn2nc(N)nc2c1 258467072 574028560 /nfs/dbraw/zinc/02/85/60/574028560.db2.gz HUGBQESOWZULNV-UHFFFAOYSA-N 0 0 162.196 0.874 40 0 ACABRN OCCO[C@@H]1CCCC[C@H]1O 1696947 486708278 /nfs/dbraw/zinc/70/82/78/486708278.db2.gz KMZBOOYQYOGGFG-HTQZYQBOSA-N 0 0 160.213 0.299 40 0 ACABRN OCCO[C@@H]1CCCC[C@@H]1O 1696946 486708286 /nfs/dbraw/zinc/70/82/86/486708286.db2.gz KMZBOOYQYOGGFG-JGVFFNPUSA-N 0 0 160.213 0.299 40 0 ACABRN OCCO[C@H]1CCCC[C@H]1O 1696949 486708329 /nfs/dbraw/zinc/70/83/29/486708329.db2.gz KMZBOOYQYOGGFG-SFYZADRCSA-N 0 0 160.213 0.299 40 0 ACABRN OCCO[C@H]1CCCC[C@@H]1O 1696948 486708342 /nfs/dbraw/zinc/70/83/42/486708342.db2.gz KMZBOOYQYOGGFG-YUMQZZPRSA-N 0 0 160.213 0.299 40 0 ACABRN CCCc1c(N)nc(N)nc1N 1749738 486708352 /nfs/dbraw/zinc/70/83/52/486708352.db2.gz BOJNOCOTMHAIJE-UHFFFAOYSA-N 0 0 167.216 0.176 40 0 ACABRN COC(=O)c1c(CO)c(C)n(C)c1C 2506135 486708735 /nfs/dbraw/zinc/70/87/35/486708735.db2.gz FFUVBWOENFZJKC-UHFFFAOYSA-N 0 0 197.234 0.921 40 0 ACABRN Cc1nnc(NN=O)nc1C 6520614 486710501 /nfs/dbraw/zinc/71/05/01/486710501.db2.gz PSBMRVXNUSQFBU-UHFFFAOYSA-N 0 0 153.145 0.582 40 0 ACABRN O=S(=O)(NC1CC1)C1CC1 44444393 486728710 /nfs/dbraw/zinc/72/87/10/486728710.db2.gz WNIPSNBTVBXZLJ-UHFFFAOYSA-N 0 0 161.226 0.231 40 0 ACABRN Cc1ccc(C(N)=[NH2+])c([O-])c1 51581084 486740008 /nfs/dbraw/zinc/74/00/08/486740008.db2.gz DOFAJLSBTXWWMY-UHFFFAOYSA-N 0 0 150.181 0.985 40 0 ACABRN c1[nH]nc2c1CCN([C@H]1CCOC1)C2 671626174 486749210 /nfs/dbraw/zinc/74/92/10/486749210.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 0 0 193.250 0.557 40 0 ACABRN c1[nH]nc2c1CCN([C@@H]1CCOC1)C2 671626173 486749524 /nfs/dbraw/zinc/74/95/24/486749524.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 0 0 193.250 0.557 40 0 ACABRN CCCn1cc(CCO)cn1 53751887 486751983 /nfs/dbraw/zinc/75/19/83/486751983.db2.gz CZYRNTFAABWZTL-UHFFFAOYSA-N 0 0 154.213 0.828 40 0 ACABRN CC(=O)N[C@H]1CCC[C@@H]1O 82224840 486806529 /nfs/dbraw/zinc/80/65/29/486806529.db2.gz WGWDTEAABXNFMD-BQBZGAKWSA-N 0 0 143.186 0.036 40 0 ACABRN Cn1ccnc1NC(=O)C1CC1 82275595 486809594 /nfs/dbraw/zinc/80/95/94/486809594.db2.gz JLMVQZABOFJKQZ-UHFFFAOYSA-N 0 0 165.196 0.191 40 0 ACABRN CCc1nc2c(N)cccn2n1 82749569 486824322 /nfs/dbraw/zinc/82/43/22/486824322.db2.gz VQWYALOTSKCBBD-UHFFFAOYSA-N 0 0 162.196 0.874 40 0 ACABRN OCC1CN(CC(F)F)C1 84989495 486862489 /nfs/dbraw/zinc/86/24/89/486862489.db2.gz BIYUKJHDCDSZRP-UHFFFAOYSA-N 0 0 151.156 0.176 40 0 ACABRN CC[C@H](C)[C@@H](NC)C(=O)OC 96299020 486913167 /nfs/dbraw/zinc/91/31/67/486913167.db2.gz LAWYTLVUHMZCFE-NKWVEPMBSA-N 0 0 159.229 0.794 40 0 ACABRN CC[C@@H](C)[C@H](NC)C(=O)OC 96299018 486913203 /nfs/dbraw/zinc/91/32/03/486913203.db2.gz LAWYTLVUHMZCFE-RQJHMYQMSA-N 0 0 159.229 0.794 40 0 ACABRN CC[C@@H](C)[C@@H](NC)C(=O)OC 96299019 486913393 /nfs/dbraw/zinc/91/33/93/486913393.db2.gz LAWYTLVUHMZCFE-RNFRBKRXSA-N 0 0 159.229 0.794 40 0 ACABRN C[C@H](O)CCOC(=O)C[C@H](C)O 113290296 486923979 /nfs/dbraw/zinc/92/39/79/486923979.db2.gz AOWPVIWVMWUSBD-BQBZGAKWSA-N 0 0 176.212 0.071 40 0 ACABRN Cc1ccnc(N2CCOCC2)n1 146537910 486951852 /nfs/dbraw/zinc/95/18/52/486951852.db2.gz RDXJFOYSWDBEHO-UHFFFAOYSA-N 0 0 179.223 0.622 40 0 ACABRN CCc1cnn2c(O)cc(=O)[nH]c12 147173486 486953537 /nfs/dbraw/zinc/95/35/37/486953537.db2.gz IACQMRWHKPJWEY-UHFFFAOYSA-N 0 0 179.179 0.428 40 0 ACABRN CC(C)[C@@H]1CC[C@]1([NH3+])C(=O)[O-] 205025843 487019914 /nfs/dbraw/zinc/01/99/14/487019914.db2.gz HNRQBBKTHMRMKN-POYBYMJQSA-N 0 0 157.213 0.835 40 0 ACABRN Cc1cc(C(=O)NCCF)c(C)nn1 684789667 487132169 /nfs/dbraw/zinc/13/21/69/487132169.db2.gz WQSOXEIVHVKTEE-UHFFFAOYSA-N 0 0 197.213 0.793 40 0 ACABRN CCCCn1nccc1C(N)=O 393378542 487266358 /nfs/dbraw/zinc/26/63/58/487266358.db2.gz ZTRABMDFJRQVNS-UHFFFAOYSA-N 0 0 167.212 0.782 40 0 ACABRN O=C1N=CN=C2CCOC[C@H]12 575435722 487294097 /nfs/dbraw/zinc/29/40/97/487294097.db2.gz VEVLZEQQYHKAAC-YFKPBYRVSA-N 0 0 152.153 0.032 40 0 ACABRN O=C1N=CN=C2CCOC[C@@H]12 575435721 487294101 /nfs/dbraw/zinc/29/41/01/487294101.db2.gz VEVLZEQQYHKAAC-RXMQYKEDSA-N 0 0 152.153 0.032 40 0 ACABRN CS(=O)(=O)N1OC2CCC1CC2 606263870 487304128 /nfs/dbraw/zinc/30/41/28/487304128.db2.gz MHRWADCTALMZKZ-UHFFFAOYSA-N 0 0 191.252 0.504 40 0 ACABRN CO[C@H]1[C@H]2CCC[C@@H]2[NH2+][C@H]1C(=O)[O-] 245204907 582484056 /nfs/dbraw/zinc/48/40/56/582484056.db2.gz JDFKNYRBBHGRDI-HSNKUXOKSA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@H]1[C@H]2CCC[C@H]2[NH2+][C@H]1C(=O)[O-] 245204908 582484013 /nfs/dbraw/zinc/48/40/13/582484013.db2.gz JDFKNYRBBHGRDI-OSMVPFSASA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@@H]1[C@H](C(=O)[O-])[NH2+][C@@H]2CCC[C@@H]12 245204909 582484032 /nfs/dbraw/zinc/48/40/32/582484032.db2.gz JDFKNYRBBHGRDI-XUTVFYLZSA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@@H]1[C@H](C(=O)[O-])[NH2+][C@H]2CCC[C@H]21 245204906 582484162 /nfs/dbraw/zinc/48/41/62/582484162.db2.gz JDFKNYRBBHGRDI-CWKFCGSDSA-N 0 0 185.223 0.227 40 0 ACABRN CCN(C)C(=O)[C@@]1(C)CCNC(=O)C1 892397763 582484932 /nfs/dbraw/zinc/48/49/32/582484932.db2.gz SDAJFYZCCYUROW-JTQLQIEISA-N 0 0 198.266 0.381 40 0 ACABRN CCN(C)C(=O)[C@]1(C)CCNC(=O)C1 892397764 582485041 /nfs/dbraw/zinc/48/50/41/582485041.db2.gz SDAJFYZCCYUROW-SNVBAGLBSA-N 0 0 198.266 0.381 40 0 ACABRN CC(C)CNC(=O)c1cn(C)nn1 169941092 582485254 /nfs/dbraw/zinc/48/52/54/582485254.db2.gz NEARJMYJMIMARZ-UHFFFAOYSA-N 0 0 182.227 0.201 40 0 ACABRN Cc1cc(C)n(C[C@@](C)([NH3+])C(=O)[O-])n1 45433458 582485992 /nfs/dbraw/zinc/48/59/92/582485992.db2.gz MGFYCRBDRDEUNL-SECBINFHSA-N 0 0 197.238 0.302 40 0 ACABRN Cc1cc(C)n(C[C@](C)([NH3+])C(=O)[O-])n1 45433455 582486199 /nfs/dbraw/zinc/48/61/99/582486199.db2.gz MGFYCRBDRDEUNL-VIFPVBQESA-N 0 0 197.238 0.302 40 0 ACABRN COC(=O)c1cncc2[nH]cnc12 260283967 582486361 /nfs/dbraw/zinc/48/63/61/582486361.db2.gz APOLLOJSONKETH-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN CC1(C)C[C@@H]1C(=O)NCc1cn[nH]n1 306623598 582487293 /nfs/dbraw/zinc/48/72/93/582487293.db2.gz XCEMWJCXLNTBLT-SSDOTTSWSA-N 0 0 194.238 0.467 40 0 ACABRN CCOc1cc(Cl)n[nH]c1=O 228974834 582497696 /nfs/dbraw/zinc/49/76/96/582497696.db2.gz LWYYVSZROINZQR-UHFFFAOYSA-N 0 0 174.587 0.822 40 0 ACABRN CC1OCc2nonc2CO1 196209425 582498969 /nfs/dbraw/zinc/49/89/69/582498969.db2.gz ADVFXGNKIIQNHP-UHFFFAOYSA-N 0 0 156.141 0.462 40 0 ACABRN O[C@H]1CCn2ccnc2C1 18558584 582506956 /nfs/dbraw/zinc/50/69/56/582506956.db2.gz HPDXVTVGQHLMKG-LURJTMIESA-N 0 0 138.170 0.190 40 0 ACABRN Cc1cn(C[C@@](C)(O)C(F)F)nn1 899901177 582565410 /nfs/dbraw/zinc/56/54/10/582565410.db2.gz DVCACEMCSVUNMW-SSDOTTSWSA-N 0 0 191.181 0.603 40 0 ACABRN Cc1cn(C[C@H](O)C2CC2)nn1 899901734 582565814 /nfs/dbraw/zinc/56/58/14/582565814.db2.gz UUAJRWJADYVLIG-QMMMGPOBSA-N 0 0 167.212 0.357 40 0 ACABRN Cc1cn(C[C@@H](O)C2CC2)nn1 899901733 582565849 /nfs/dbraw/zinc/56/58/49/582565849.db2.gz UUAJRWJADYVLIG-MRVPVSSYSA-N 0 0 167.212 0.357 40 0 ACABRN Cc1cn(C[C@](C)(O)C(F)F)nn1 899901178 582565879 /nfs/dbraw/zinc/56/58/79/582565879.db2.gz DVCACEMCSVUNMW-ZETCQYMHSA-N 0 0 191.181 0.603 40 0 ACABRN CN1[C@@H]2CC[C@@H](C2)CS1(=O)=O 902883893 582615997 /nfs/dbraw/zinc/61/59/97/582615997.db2.gz KKWYAPBSYIETRH-NKWVEPMBSA-N 0 0 175.253 0.430 40 0 ACABRN F[C@@H]1CCCN(CCc2cn[nH]n2)C1 902991814 582619823 /nfs/dbraw/zinc/61/98/23/582619823.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 0 0 198.245 0.781 40 0 ACABRN F[C@H]1CCCN(CCc2cn[nH]n2)C1 902991815 582620599 /nfs/dbraw/zinc/62/05/99/582620599.db2.gz BVAMTWYBXZWIRI-QMMMGPOBSA-N 0 0 198.245 0.781 40 0 ACABRN CCOC(=O)CC1(O)CCOCC1 52248756 582662523 /nfs/dbraw/zinc/66/25/23/582662523.db2.gz OPOXIVCDRICEEV-UHFFFAOYSA-N 0 0 188.223 0.481 40 0 ACABRN CC(C)n1ncc(N)c1C(N)=O 224452973 582668009 /nfs/dbraw/zinc/66/80/09/582668009.db2.gz DBNRNEYGJFKLCP-UHFFFAOYSA-N 0 0 168.200 0.145 40 0 ACABRN CCOc1nc(CC)[nH]c1CO 242425528 582695863 /nfs/dbraw/zinc/69/58/63/582695863.db2.gz BNMKETUQFPGMHX-UHFFFAOYSA-N 0 0 170.212 0.863 40 0 ACABRN C[C@@H]1CCc2c([nH]n(C)c2=O)N1 242437304 582696442 /nfs/dbraw/zinc/69/64/42/582696442.db2.gz BXROZDBIIRXVGL-RXMQYKEDSA-N 0 0 167.212 0.872 40 0 ACABRN CCNc1nc2cccnc2n1C 585146576 582700591 /nfs/dbraw/zinc/70/05/91/582700591.db2.gz WHPDAEKFJPDGMW-UHFFFAOYSA-N 0 0 176.223 1.400 40 0 ACABRN CC1(C)CN(C(=O)c2ncccn2)C1 790232395 582908810 /nfs/dbraw/zinc/90/88/10/582908810.db2.gz WXXSDSILZFVOJL-UHFFFAOYSA-N 0 0 191.234 0.959 40 0 ACABRN Cc1cn(CC2(O)CCC2)nn1 853718622 583229902 /nfs/dbraw/zinc/22/99/02/583229902.db2.gz LZUREHCJPMHPTE-UHFFFAOYSA-N 0 0 167.212 0.502 40 0 ACABRN Nc1nccc(C(F)F)n1 211804781 583446932 /nfs/dbraw/zinc/44/69/32/583446932.db2.gz SUVMSNKJNMLRRL-UHFFFAOYSA-N 0 0 145.112 0.996 40 0 ACABRN COc1cc(=O)n(C)nc1Cl 883020213 583460925 /nfs/dbraw/zinc/46/09/25/583460925.db2.gz UYOUCDIHGFUWBZ-UHFFFAOYSA-N 0 0 174.587 0.442 40 0 ACABRN COc1nn(C)cc1C(=O)NC1CC1 883955315 583471469 /nfs/dbraw/zinc/47/14/69/583471469.db2.gz DYVWQNIZTGSPAQ-UHFFFAOYSA-N 0 0 195.222 0.321 40 0 ACABRN CC[C@H](C)NC(=O)c1cnn(C)c1N 82699176 491022547 /nfs/dbraw/zinc/02/25/47/491022547.db2.gz RSJVKKSQWSRJMS-LURJTMIESA-N 0 0 196.254 0.531 40 0 ACABRN CCCCNC(=O)c1cnn(C)c1N 82697327 491022678 /nfs/dbraw/zinc/02/26/78/491022678.db2.gz SHKZRYYZDDCCAN-UHFFFAOYSA-N 0 0 196.254 0.532 40 0 ACABRN CC1(C)NC(=O)N(Cl)C1=O 1696147 491020871 /nfs/dbraw/zinc/02/08/71/491020871.db2.gz CNTMIUSYFUFBBX-UHFFFAOYSA-N 0 0 162.576 0.471 40 0 ACABRN Cc1cccn2c(=O)[nH]nc12 1696464 491020890 /nfs/dbraw/zinc/02/08/90/491020890.db2.gz CLVCCQWNBPZASC-UHFFFAOYSA-N 0 0 149.153 0.331 40 0 ACABRN CC(CO)(CO)C(=O)c1ccccc1 1696678 491020900 /nfs/dbraw/zinc/02/09/00/491020900.db2.gz XCRYELYGNRRKHN-UHFFFAOYSA-N 0 0 194.230 0.860 40 0 ACABRN CSc1nc2nc(C)nc(N)n2n1 22126619 491021049 /nfs/dbraw/zinc/02/10/49/491021049.db2.gz IYJNDTUGGKACKK-UHFFFAOYSA-N 0 0 196.239 0.132 40 0 ACABRN CC[C@H](C)[C@@H](NC(C)=O)C(=O)NC 34173459 491021103 /nfs/dbraw/zinc/02/11/03/491021103.db2.gz VFPIEHZHPRLCOB-POYBYMJQSA-N 0 0 186.255 0.283 40 0 ACABRN CC[C@@H](C)[C@@H](NC(C)=O)C(=O)NC 34173458 491021108 /nfs/dbraw/zinc/02/11/08/491021108.db2.gz VFPIEHZHPRLCOB-HTRCEHHLSA-N 0 0 186.255 0.283 40 0 ACABRN COc1ccnc(-n2ccnc2)n1 34413695 491021112 /nfs/dbraw/zinc/02/11/12/491021112.db2.gz MLTSBTVXGJSIOQ-UHFFFAOYSA-N 0 0 176.179 0.671 40 0 ACABRN CC[C@@H](C)[C@H](NC(C)=O)C(=O)NC 34173457 491021165 /nfs/dbraw/zinc/02/11/65/491021165.db2.gz VFPIEHZHPRLCOB-SVRRBLITSA-N 0 0 186.255 0.283 40 0 ACABRN NS(=O)(=O)c1ccc2oncc2c1 203787729 491040407 /nfs/dbraw/zinc/04/04/07/491040407.db2.gz HYSJXGOSPJYLHM-UHFFFAOYSA-N 0 0 198.203 0.475 40 0 ACABRN CS(=O)(=O)NC1(C2CC2)CC1 307458272 491061884 /nfs/dbraw/zinc/06/18/84/491061884.db2.gz DTEMKZISZQBGNB-UHFFFAOYSA-N 0 0 175.253 0.478 40 0 ACABRN CCc1nnc(N(C)C2CC2)n1C 307631505 491065862 /nfs/dbraw/zinc/06/58/62/491065862.db2.gz OXHWJIMXTWKPDL-UHFFFAOYSA-N 0 0 180.255 0.976 40 0 ACABRN Cn1nc(N)cc1C(C)(C)O 584619882 491119971 /nfs/dbraw/zinc/11/99/71/491119971.db2.gz SNBXGDITQUJRCV-UHFFFAOYSA-N 0 0 155.201 0.230 40 0 ACABRN CC1=C2NC(=O)N=C(N1)S2 16846962 1188765691 /nfs/dbraw/zinc/76/56/91/1188765691.db2.gz CZECVRYMIAHURT-UHFFFAOYSA-N 0 0 155.182 1.409 40 0 ACABRN C[C@@H]1CC(=O)[C@@H]2C[C@]12[C@](C)(O)CO 49180946 1188768589 /nfs/dbraw/zinc/76/85/89/1188768589.db2.gz VATMJFUUIRAXNO-KDDQHCCQSA-N 0 0 184.235 0.345 40 0 biogenic,in-vitro ACABRN O=Cc1ccc(C=O)c(C=O)c1C=O 60117298 1188772443 /nfs/dbraw/zinc/77/24/43/1188772443.db2.gz DXAGTOYHHAXARL-UHFFFAOYSA-N 0 0 190.154 0.937 40 0 ACABRN COC(=O)c1cn2ccnc2nc1N 72332510 1188775157 /nfs/dbraw/zinc/77/51/57/1188775157.db2.gz VSUMUTPMFPUHLU-UHFFFAOYSA-N 0 0 192.178 0.098 40 0 ACABRN NCc1nc2cc(N)ccc2o1 74341206 1188775388 /nfs/dbraw/zinc/77/53/88/1188775388.db2.gz PHFIKXVXUYZPAH-UHFFFAOYSA-N 0 0 163.180 0.869 40 0 ACABRN CC[C@@H](O)C1COC1 82835649 1188776880 /nfs/dbraw/zinc/77/68/80/1188776880.db2.gz HACRLPBEGSHDAA-ZCFIWIBFSA-N 0 0 116.160 0.404 40 0 ACABRN CC[C@H](O)C1COC1 82835646 1188776949 /nfs/dbraw/zinc/77/69/49/1188776949.db2.gz HACRLPBEGSHDAA-LURJTMIESA-N 0 0 116.160 0.404 40 0 ACABRN Cc1nc(C)c(C(=O)CO)s1 82855504 1188777084 /nfs/dbraw/zinc/77/70/84/1188777084.db2.gz NKKJQQKQXVTXDC-UHFFFAOYSA-N 0 0 171.221 0.935 40 0 ACABRN C[C@@H](O)C1COC1 82828798 1188777113 /nfs/dbraw/zinc/77/71/13/1188777113.db2.gz WAHUSPCROMGYQZ-SCSAIBSYSA-N 0 0 102.133 0.014 40 0 ACABRN C[C@H](O)C1COC1 82828797 1188777128 /nfs/dbraw/zinc/77/71/28/1188777128.db2.gz WAHUSPCROMGYQZ-BYPYZUCNSA-N 0 0 102.133 0.014 40 0 ACABRN O=C([O-])[C@@H]1CC[C@@H]2CC[C@H]1[NH2+]2 82844127 1188777181 /nfs/dbraw/zinc/77/71/81/1188777181.db2.gz NOTFORJMJSKOFQ-FSDSQADBSA-N 0 0 155.197 0.602 40 0 ACABRN CCC(=O)C1COC1 82835576 1188777183 /nfs/dbraw/zinc/77/71/83/1188777183.db2.gz DPVGBNSTLNNOJG-UHFFFAOYSA-N 0 0 114.144 0.612 40 0 ACABRN Cn1ncc(C=O)c1[N+](=O)[O-] 117921269 1188777851 /nfs/dbraw/zinc/77/78/51/1188777851.db2.gz LBCUDCPFENJOAJ-UHFFFAOYSA-N 0 0 155.113 0.141 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])Cc1ccccc1O 139974742 1188778535 /nfs/dbraw/zinc/77/85/35/1188778535.db2.gz ZKANBJVAOHCAIH-QMMMGPOBSA-N 0 0 195.218 0.737 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])Cc1ccccc1O 139974600 1188779210 /nfs/dbraw/zinc/77/92/10/1188779210.db2.gz ZKANBJVAOHCAIH-MRVPVSSYSA-N 0 0 195.218 0.737 40 0 ACABRN COC(=O)c1cc2c(N)cc[nH]c-2n1 214887340 1188785691 /nfs/dbraw/zinc/78/56/91/1188785691.db2.gz UOCCCRIYIIXBIG-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN O=C1C[C@@]2(CC[C@@H](CO)C2)CN1 215165260 1188785863 /nfs/dbraw/zinc/78/58/63/1188785863.db2.gz VJTBAEOAOGMCAJ-APPZFPTMSA-N 0 0 169.224 0.285 40 0 ACABRN O=C1C[C@]2(CC[C@@H](CO)C2)CN1 215165211 1188785966 /nfs/dbraw/zinc/78/59/66/1188785966.db2.gz VJTBAEOAOGMCAJ-VXNVDRBHSA-N 0 0 169.224 0.285 40 0 ACABRN O=C1C[C@@]2(CC[C@H](CO)C2)CN1 215165352 1188786208 /nfs/dbraw/zinc/78/62/08/1188786208.db2.gz VJTBAEOAOGMCAJ-CBAPKCEASA-N 0 0 169.224 0.285 40 0 ACABRN COC(=O)c1cnc2[nH]ccc(N)c1-2 214887494 1188786214 /nfs/dbraw/zinc/78/62/14/1188786214.db2.gz RMGATXOPRNDRGS-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN O=C1C[C@]2(CC[C@H](CO)C2)CN1 215165311 1188786242 /nfs/dbraw/zinc/78/62/42/1188786242.db2.gz VJTBAEOAOGMCAJ-IONNQARKSA-N 0 0 169.224 0.285 40 0 ACABRN CCOC(=O)c1cccc2ncnn12 225935322 1188787386 /nfs/dbraw/zinc/78/73/86/1188787386.db2.gz FGSAGMALZLJJSD-UHFFFAOYSA-N 0 0 191.190 0.906 40 0 ACABRN CC(C)NC(=O)c1cccc[n+]1[O-] 46085513 697620830 /nfs/dbraw/zinc/62/08/30/697620830.db2.gz CFVSRYGSZYBWEL-UHFFFAOYSA-N 0 0 180.207 0.458 40 0 ACABRN OCC1CCN(c2nncs2)CC1 69967804 697625037 /nfs/dbraw/zinc/62/50/37/697625037.db2.gz UAWUNDGMAXUMHK-UHFFFAOYSA-N 0 0 199.279 0.747 40 0 ACABRN O=C1CN2[C@@H]3C[C@@H](O)C[C@H]2C[C@H]1C3 100087333 697630370 /nfs/dbraw/zinc/63/03/70/697630370.db2.gz NEDMCWSHHDYQAJ-WKALFLHCSA-N 0 0 181.235 0.173 40 0 ACABRN COC1(C(F)(F)F)CN(C(C)=O)C1 724153798 698075907 /nfs/dbraw/zinc/07/59/07/698075907.db2.gz IAQUXYOIZZPSIG-UHFFFAOYSA-N 0 0 197.156 0.796 40 0 ACABRN Nc1cncc(N2CC[C@H](O)C2)c1 122307224 325622066 /nfs/dbraw/zinc/62/20/66/325622066.db2.gz BRLMFRJYTCQRGA-VIFPVBQESA-N 0 0 179.223 0.235 40 0 ACABRN CC(C)(CO)CF 142039608 325623738 /nfs/dbraw/zinc/62/37/38/325623738.db2.gz HAJWLVGKZHJQMW-UHFFFAOYSA-N 0 0 106.140 0.974 40 0 ACABRN COCCCCC(=O)OC 139848123 325623747 /nfs/dbraw/zinc/62/37/47/325623747.db2.gz KXJQONGIRYVMNN-UHFFFAOYSA-N 0 0 146.186 0.976 40 0 ACABRN CCOC(=O)c1nnsc1C=O 39204222 325601482 /nfs/dbraw/zinc/60/14/82/325601482.db2.gz RTRQXWFOTXGMOM-UHFFFAOYSA-N 0 0 186.192 0.527 40 0 ACABRN CC1=C(C=O)NN[C@H]1C(F)F 217741103 325628153 /nfs/dbraw/zinc/62/81/53/325628153.db2.gz LTMDNMPQUXZAJN-NQXXGFSBSA-N 0 0 162.139 0.414 40 0 ACABRN CNC(=O)c1cc(N)c(N)cc1Cl 225728408 325629842 /nfs/dbraw/zinc/62/98/42/325629842.db2.gz AVYCDRXTNINUBX-UHFFFAOYSA-N 0 0 199.641 0.864 40 0 ACABRN CCn1nc(C(=O)NC2CC2)cc1N 257936479 325637480 /nfs/dbraw/zinc/63/74/80/325637480.db2.gz QBBRSJALSSNLQQ-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN O=C1C=C(c2ccccc2F)C(=O)N1 149423474 325625026 /nfs/dbraw/zinc/62/50/26/325625026.db2.gz ZUTMERHIOKPHOA-UHFFFAOYSA-N 0 0 191.161 0.866 40 0 ACABRN O[C@@H]1CCCN(c2ccnnc2)C1 225734834 132176778 /nfs/dbraw/zinc/17/67/78/132176778.db2.gz NCIMGPGEOYNXJI-SECBINFHSA-N 0 0 179.223 0.438 40 0 ACABRN Fc1cnc(N2CCOCC2)nc1 253396276 132176929 /nfs/dbraw/zinc/17/69/29/132176929.db2.gz DMGJOUCYVREUIE-UHFFFAOYSA-N 0 0 183.186 0.452 40 0 ACABRN O[C@H]1CCCN(c2ccnnc2)C1 225734858 132176945 /nfs/dbraw/zinc/17/69/45/132176945.db2.gz NCIMGPGEOYNXJI-VIFPVBQESA-N 0 0 179.223 0.438 40 0 ACABRN OC1CCN(c2ccnnc2)CC1 225734963 132176972 /nfs/dbraw/zinc/17/69/72/132176972.db2.gz FZNKYQTXTHOKGU-UHFFFAOYSA-N 0 0 179.223 0.438 40 0 ACABRN Cc1cc(N2CCN(C)CC2)ncn1 239976 132178326 /nfs/dbraw/zinc/17/83/26/132178326.db2.gz CMTPDRCZFYKXSD-UHFFFAOYSA-N 0 0 192.266 0.537 40 0 ACABRN Cc1ccc(N2C=NNC(=O)C2)cc1 51875 132178503 /nfs/dbraw/zinc/17/85/03/132178503.db2.gz QNNYMZROEARXOC-UHFFFAOYSA-N 0 0 189.218 0.875 40 0 ACABRN O=C1CN(c2ccccc2)C=NN1 51898 132178505 /nfs/dbraw/zinc/17/85/05/132178505.db2.gz FMYDJKGGGCSENT-UHFFFAOYSA-N 0 0 175.191 0.566 40 0 ACABRN O=CN1CCN(c2ccccc2)CC1 1575350 132179418 /nfs/dbraw/zinc/17/94/18/132179418.db2.gz ZJQOHRIHVHFULX-UHFFFAOYSA-N 0 0 190.246 0.965 40 0 ACABRN O=C1COCC(=O)N1c1ccccc1 9355610 132182343 /nfs/dbraw/zinc/18/23/43/132182343.db2.gz ZSPBTEONVNBWFN-UHFFFAOYSA-N 0 0 191.186 0.576 40 0 ACABRN C[C@H]1CCCN(c2ncnc(N)n2)C1 8731937 132182435 /nfs/dbraw/zinc/18/24/35/132182435.db2.gz VUVIVMCRYAROAN-ZETCQYMHSA-N 0 0 193.254 0.690 40 0 ACABRN CN1CCN(c2ncccn2)CC1 13470085 132182609 /nfs/dbraw/zinc/18/26/09/132182609.db2.gz MYWNBGPUPDPECZ-UHFFFAOYSA-N 0 0 178.239 0.228 40 0 ACABRN C[C@@H]1CCCN(c2ncnc(N)n2)C1 8731938 132182739 /nfs/dbraw/zinc/18/27/39/132182739.db2.gz VUVIVMCRYAROAN-SSDOTTSWSA-N 0 0 193.254 0.690 40 0 ACABRN CC1CCN(c2ncnc(N)n2)CC1 14291093 132183552 /nfs/dbraw/zinc/18/35/52/132183552.db2.gz WDXAHWXONGGKTN-UHFFFAOYSA-N 0 0 193.254 0.690 40 0 ACABRN Cc1cccc(N2C=NNC(=O)C2)c1 20133876 132184504 /nfs/dbraw/zinc/18/45/04/132184504.db2.gz RLUXSFVUCQFOQE-UHFFFAOYSA-N 0 0 189.218 0.875 40 0 ACABRN Cc1ccccc1N1C=NNC(=O)C1 20133873 132184655 /nfs/dbraw/zinc/18/46/55/132184655.db2.gz AXHCNDGNHCSDLA-UHFFFAOYSA-N 0 0 189.218 0.875 40 0 ACABRN CN1CCNc2nccnc21 20975087 132185630 /nfs/dbraw/zinc/18/56/30/132185630.db2.gz URFGJRSVARWIAW-UHFFFAOYSA-N 0 0 150.185 0.338 40 0 ACABRN CN1CCNc2ncccc21 20974978 132185992 /nfs/dbraw/zinc/18/59/92/132185992.db2.gz YNALDAQSFGQRIF-UHFFFAOYSA-N 0 0 149.197 0.943 40 0 ACABRN O=C1NCCN(c2ccccc2)C1=O 26898505 132186837 /nfs/dbraw/zinc/18/68/37/132186837.db2.gz QGXIJXDWEWFSKI-UHFFFAOYSA-N 0 0 190.202 0.149 40 0 ACABRN Nc1ccc(N2CCC[C@@H](O)C2)nc1 35612389 132187732 /nfs/dbraw/zinc/18/77/32/132187732.db2.gz KIXOHJWWJZBORN-SECBINFHSA-N 0 0 193.250 0.625 40 0 ACABRN C[C@H]1COCCN1c1ccc(N)nc1 35774384 132187830 /nfs/dbraw/zinc/18/78/30/132187830.db2.gz IQUGNNDVJSMDAA-QMMMGPOBSA-N 0 0 193.250 0.889 40 0 ACABRN Nc1ccc(N2CCC[C@H](O)C2)nc1 35612387 132187968 /nfs/dbraw/zinc/18/79/68/132187968.db2.gz KIXOHJWWJZBORN-VIFPVBQESA-N 0 0 193.250 0.625 40 0 ACABRN OC[C@@H]1CCCN(c2cnccn2)C1 40412425 132190019 /nfs/dbraw/zinc/19/00/19/132190019.db2.gz NNAGKHZEZRAOFN-SECBINFHSA-N 0 0 193.250 0.685 40 0 ACABRN Nc1ncnc(N2CCSCC2)n1 40175448 132190042 /nfs/dbraw/zinc/19/00/42/132190042.db2.gz VCPHGQJISSACFY-UHFFFAOYSA-N 0 0 197.267 0.007 40 0 ACABRN OC[C@@H]1CCCCN1c1ncccn1 40414732 132190065 /nfs/dbraw/zinc/19/00/65/132190065.db2.gz OQSRLEYHPCRRSB-VIFPVBQESA-N 0 0 193.250 0.828 40 0 ACABRN OC[C@H]1CCCCN1c1ncccn1 40414731 132190083 /nfs/dbraw/zinc/19/00/83/132190083.db2.gz OQSRLEYHPCRRSB-SECBINFHSA-N 0 0 193.250 0.828 40 0 ACABRN O[C@@H]1CCCN(c2cnccn2)C1 40412300 132190256 /nfs/dbraw/zinc/19/02/56/132190256.db2.gz UIZANPSGIGOEEI-MRVPVSSYSA-N 0 0 179.223 0.438 40 0 ACABRN OC[C@H]1CCCN(c2cnccn2)C1 40412422 132190279 /nfs/dbraw/zinc/19/02/79/132190279.db2.gz NNAGKHZEZRAOFN-VIFPVBQESA-N 0 0 193.250 0.685 40 0 ACABRN O[C@H]1CCCN(c2cnccn2)C1 40412297 132190281 /nfs/dbraw/zinc/19/02/81/132190281.db2.gz UIZANPSGIGOEEI-QMMMGPOBSA-N 0 0 179.223 0.438 40 0 ACABRN Cc1ccc(N2CCC[C@@H](O)C2)nn1 41045232 132190732 /nfs/dbraw/zinc/19/07/32/132190732.db2.gz NNMHKNXTAOPNHU-SECBINFHSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1ccc(N2CCC[C@H](O)C2)nn1 41045231 132190907 /nfs/dbraw/zinc/19/09/07/132190907.db2.gz NNMHKNXTAOPNHU-VIFPVBQESA-N 0 0 193.250 0.746 40 0 ACABRN O=CN1CC(=O)Nc2ccccc21 45814426 132191199 /nfs/dbraw/zinc/19/11/99/132191199.db2.gz VRQBCGLVIFQFJL-UHFFFAOYSA-N 0 0 176.175 0.602 40 0 ACABRN OCc1cccc(N2CCOCC2)n1 51041687 132192344 /nfs/dbraw/zinc/19/23/44/132192344.db2.gz YVXPFUKMMHYTDL-UHFFFAOYSA-N 0 0 194.234 0.411 40 0 ACABRN O=C1O[C@@H]2C[C@@H]3C[C@@H]1[C@H]2C3 4532556 133418739 /nfs/dbraw/zinc/41/87/39/133418739.db2.gz ARGGOKUVIPUXPJ-BDVNFPICSA-N 0 0 138.166 0.958 40 0 ACABRN O=C(Cc1cccnc1)NC1CC1 74724225 133420043 /nfs/dbraw/zinc/42/00/43/133420043.db2.gz IIWDPQDWPQADJF-UHFFFAOYSA-N 0 0 176.219 0.903 40 0 ACABRN Cc1cc(C(=O)N2CCCC2)nn1C 74685157 133420122 /nfs/dbraw/zinc/42/01/22/133420122.db2.gz VZBZYGXVDWVQHC-UHFFFAOYSA-N 0 0 193.250 0.965 40 0 ACABRN Nc1nnc(CF)s1 144944629 133421808 /nfs/dbraw/zinc/42/18/08/133421808.db2.gz FNEWTERNBPPUQE-UHFFFAOYSA-N 0 0 133.151 0.590 40 0 ACABRN OC[C@@H]1[C@@H]2CCCO[C@H]12 242498703 133423834 /nfs/dbraw/zinc/42/38/34/133423834.db2.gz HPEMQBFOENIWMH-XVMARJQXSA-N 0 0 128.171 0.404 40 0 ACABRN CC(C)n1nccc1NN 300772610 133425826 /nfs/dbraw/zinc/42/58/26/133425826.db2.gz QDYUOMJZLMOQHM-UHFFFAOYSA-N 0 0 140.190 0.750 40 0 ACABRN Cc1cc(C=O)c(C)n1NC(N)=S 408568448 133441395 /nfs/dbraw/zinc/44/13/95/133441395.db2.gz UPCLHHXSYLSYTA-UHFFFAOYSA-N 0 0 197.263 0.705 40 0 ACABRN Cc1cc(CO)c2cnn(C)c2n1 408715442 133441476 /nfs/dbraw/zinc/44/14/76/133441476.db2.gz OKZJNRJTPJLMTA-UHFFFAOYSA-N 0 0 177.207 0.769 40 0 ACABRN CNC(=O)C(=O)NC1CCC(C)CC1 408708371 133441498 /nfs/dbraw/zinc/44/14/98/133441498.db2.gz PPSRUCNXQMIZEC-UHFFFAOYSA-N 0 0 198.266 0.427 40 0 ACABRN CCCCNC(=O)c1cc(N)n(C)n1 408715330 133441654 /nfs/dbraw/zinc/44/16/54/133441654.db2.gz ATPHGOYIYYTKRT-UHFFFAOYSA-N 0 0 196.254 0.532 40 0 ACABRN C1OCc2nonc2CO1 409018881 133441725 /nfs/dbraw/zinc/44/17/25/133441725.db2.gz XWKXEHSXFLYHEB-UHFFFAOYSA-N 0 0 142.114 0.074 40 0 ACABRN COCc1ccnn1CCF 408716577 133441847 /nfs/dbraw/zinc/44/18/47/133441847.db2.gz OLEMCEKSLIIJFM-UHFFFAOYSA-N 0 0 158.176 0.999 40 0 ACABRN O=C1[C@@H](O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 33747985 136408046 /nfs/dbraw/zinc/40/80/46/136408046.db2.gz UDDIWRLVXQHDBU-UOLFYFMNSA-N 0 0 150.177 0.368 40 0 ACABRN COC(=O)[C@@](C)(O)C(F)(F)F 39630912 136408393 /nfs/dbraw/zinc/40/83/93/136408393.db2.gz JQIVIJNGOXXHPV-SCSAIBSYSA-N 0 0 172.102 0.473 40 0 ACABRN OCC(F)(F)Br 113377876 136413163 /nfs/dbraw/zinc/41/31/63/136413163.db2.gz ZAIZJZXPWYLNLE-UHFFFAOYSA-N 0 0 160.945 0.966 40 0 ACABRN OC[C@]12COC[C@H]1C2 115843133 136413180 /nfs/dbraw/zinc/41/31/80/136413180.db2.gz XSWOPLJKFIQKGK-PHDIDXHHSA-N 0 0 114.144 0.015 40 0 in-vitro ACABRN CN(C)C(=O)c1cccc(CO)c1 140855987 136414362 /nfs/dbraw/zinc/41/43/62/136414362.db2.gz XLZVRAKBNSJRCV-UHFFFAOYSA-N 0 0 179.219 0.881 40 0 ACABRN CCc1ccc(NC(=O)C(N)=O)cc1 170314611 136416229 /nfs/dbraw/zinc/41/62/29/136416229.db2.gz YLRAHPCSOLGPOY-UHFFFAOYSA-N 0 0 192.218 0.673 40 0 ACABRN Cc1cccc(C)c1NC(=O)C(N)=O 170314839 136416233 /nfs/dbraw/zinc/41/62/33/136416233.db2.gz QCKBCJPTIBGUDA-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN Cc1cccc(NC(=O)C(N)=O)c1C 170314546 136416305 /nfs/dbraw/zinc/41/63/05/136416305.db2.gz ATAPTCZRFQYMOG-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN Cc1cc(C(N)=O)oc(=O)c1 107456 342926778 /nfs/dbraw/zinc/92/67/78/342926778.db2.gz SQXXTYYQNVMMJM-UHFFFAOYSA-N 0 0 153.137 0.047 40 0 ACABRN CC1(C)O[C@H]2COC(=O)[C@@H]2O1 154923 342928910 /nfs/dbraw/zinc/92/89/10/342928910.db2.gz WHPSMBYLYRPVGU-CRCLSJGQSA-N 0 0 158.153 0.063 40 0 ACABRN Cc1c[n+]([O-])ccc1N 163267 342930567 /nfs/dbraw/zinc/93/05/67/342930567.db2.gz UQVCJNMXPSASHR-UHFFFAOYSA-N 0 0 124.143 0.211 40 0 ACABRN NC(=O)c1nc2ccccc2nc1N 330523 342933176 /nfs/dbraw/zinc/93/31/76/342933176.db2.gz VLZNCHUOPLEEDT-UHFFFAOYSA-N 0 0 188.190 0.311 40 0 ACABRN CCn1c(Cl)cc(=O)n(C)c1=O 330441 342933208 /nfs/dbraw/zinc/93/32/08/342933208.db2.gz ITEBXHYGZUWSIH-UHFFFAOYSA-N 0 0 188.614 0.220 40 0 ACABRN Cc1[nH]cnc(=NN)c1Cl 331822 342933608 /nfs/dbraw/zinc/93/36/08/342933608.db2.gz KZDFWCDEQJBDMZ-UHFFFAOYSA-N 0 0 158.592 0.724 40 0 ACABRN CC(C)Sc1nncc(N)n1 336367 342933911 /nfs/dbraw/zinc/93/39/11/342933911.db2.gz ZMPTXAHXQNUFOK-UHFFFAOYSA-N 0 0 170.241 0.954 40 0 ACABRN CNC(=S)Nc1ccccn1 1405624 342944949 /nfs/dbraw/zinc/94/49/49/342944949.db2.gz ZXEAOCUACDMDFY-UHFFFAOYSA-N 0 0 167.237 0.998 40 0 ACABRN Cc1nc2[nH]c(=O)[nH]c(=O)c2s1 1509055 342946195 /nfs/dbraw/zinc/94/61/95/342946195.db2.gz MZOFKOXXOSTFHL-UHFFFAOYSA-N 0 0 183.192 0.394 40 0 ACABRN CC[C@@H]1CCC[C@]1([NH3+])C(=O)[O-] 1665154 342955195 /nfs/dbraw/zinc/95/51/95/342955195.db2.gz VFTCZGKOTNJNAW-HTRCEHHLSA-N 0 0 157.213 0.979 40 0 ACABRN CC[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-] 1665152 342955205 /nfs/dbraw/zinc/95/52/05/342955205.db2.gz VFTCZGKOTNJNAW-SVRRBLITSA-N 0 0 157.213 0.979 40 0 ACABRN CCCC[C@@](C)([NH3+])C(=O)[O-] 1664675 342955206 /nfs/dbraw/zinc/95/52/06/342955206.db2.gz LKZQHZQXROBVOO-SSDOTTSWSA-N 0 0 145.202 0.979 40 0 in-vitro ACABRN O=C1CCSC2=NCCN12 1665624 342955219 /nfs/dbraw/zinc/95/52/19/342955219.db2.gz ZNPZGXJLLLOAAF-UHFFFAOYSA-N 0 0 156.210 0.322 40 0 ACABRN CCCC[NH2+]CC(=O)[O-] 1679245 342957532 /nfs/dbraw/zinc/95/75/32/342957532.db2.gz RRWZZMHRVSMLCT-UHFFFAOYSA-N 0 0 131.175 0.461 40 0 ACABRN Cc1ccnc(NC#N)n1 1693055 342959304 /nfs/dbraw/zinc/95/93/04/342959304.db2.gz GRLTZYDMIBVIFT-UHFFFAOYSA-N 0 0 134.142 0.678 40 0 ACABRN CCCCNC(=O)NCCO 1698867 342959954 /nfs/dbraw/zinc/95/99/54/342959954.db2.gz LMKIQYQEULTPPM-UHFFFAOYSA-N 0 0 160.217 0.078 40 0 ACABRN CC[C@H]1CCC[C@]12NC(=O)NC2=O 1665160 342955232 /nfs/dbraw/zinc/95/52/32/342955232.db2.gz VJXHIENFTGBOEC-RCOVLWMOSA-N 0 0 182.223 0.775 40 0 ACABRN C[C@@H]1OC(C)(C)NC1=O 1665399 342955243 /nfs/dbraw/zinc/95/52/43/342955243.db2.gz KTJRPRZOBUEZNL-BYPYZUCNSA-N 0 0 129.159 0.257 40 0 ACABRN O=C1O[C@@H]2C[C@H]3CC[C@@H]2[C@@H]13 1669184 342955952 /nfs/dbraw/zinc/95/59/52/342955952.db2.gz MSJOVMFAHQXWPI-UCROKIRRSA-N 0 0 138.166 0.958 40 0 ACABRN O=C1NC(=O)[C@H](c2cccc(F)c2)N1 1667938 342955961 /nfs/dbraw/zinc/95/59/61/342955961.db2.gz TWBWZNDMRYTCAD-ZETCQYMHSA-N 0 0 194.165 0.706 40 0 ACABRN CC(C)N1C(=O)CCC1=O 1670503 342955963 /nfs/dbraw/zinc/95/59/63/342955963.db2.gz ZYRNGRIPNYDMCV-UHFFFAOYSA-N 0 0 141.170 0.544 40 0 ACABRN CC[C@]([NH3+])(C(=O)[O-])C(C)C 1669707 342956009 /nfs/dbraw/zinc/95/60/09/342956009.db2.gz ZREHYDMEQQDRGS-SSDOTTSWSA-N 0 0 145.202 0.835 40 0 in-vitro ACABRN C[C@]1(CO)C[C@]1(C)CO 1669199 342956019 /nfs/dbraw/zinc/95/60/19/342956019.db2.gz JGVOYNDMSZTGRV-RNFRBKRXSA-N 0 0 130.187 0.387 40 0 ACABRN CCCCONC(N)=O 1757642 342963795 /nfs/dbraw/zinc/96/37/95/342963795.db2.gz RDEAKCXMQCTSEB-UHFFFAOYSA-N 0 0 132.163 0.386 40 0 ACABRN CN1C(=O)CSC(C)(C)C1=O 1752180 342963797 /nfs/dbraw/zinc/96/37/97/342963797.db2.gz OLBKCYBYKLZQGR-UHFFFAOYSA-N 0 0 173.237 0.497 40 0 ACABRN CC[C@@H]1S[C@@H](C)C(=O)NC1=O 1751596 342963801 /nfs/dbraw/zinc/96/38/01/342963801.db2.gz BKYQVICWYFBILE-WHFBIAKZSA-N 0 0 173.237 0.543 40 0 ACABRN CNC(=O)Nc1nncs1 1754275 342963804 /nfs/dbraw/zinc/96/38/04/342963804.db2.gz RMSGOOXIXALDQM-UHFFFAOYSA-N 0 0 158.186 0.289 40 0 ACABRN CC(C)[C@@H]1SCC(=O)NC1=O 1752179 342963817 /nfs/dbraw/zinc/96/38/17/342963817.db2.gz XKWZLNFFKKHOKD-LURJTMIESA-N 0 0 173.237 0.401 40 0 ACABRN Cc1nc(N)nc2c1CC[C@H](O)S2 1752162 342963824 /nfs/dbraw/zinc/96/38/24/342963824.db2.gz PIHUGIWDQMUROZ-ZCFIWIBFSA-N 0 0 197.263 0.724 40 0 ACABRN CC1(C)CNC(=O)NC1 1751904 342963836 /nfs/dbraw/zinc/96/38/36/342963836.db2.gz YHLVEHXOBBYATA-UHFFFAOYSA-N 0 0 128.175 0.325 40 0 ACABRN CNC(=O)Nc1nnc(C)s1 1752540 342963837 /nfs/dbraw/zinc/96/38/37/342963837.db2.gz GXBDCEQZVKOCPD-UHFFFAOYSA-N 0 0 172.213 0.598 40 0 ACABRN CN1C(=O)NC(=O)C2(CCCC2)C1=O 1752189 342963847 /nfs/dbraw/zinc/96/38/47/342963847.db2.gz VBHSLXRKNCBABO-UHFFFAOYSA-N 0 0 196.206 0.255 40 0 ACABRN CC(C)Cc1c[nH]c(=O)[nH]c1=O 1754794 342963862 /nfs/dbraw/zinc/96/38/62/342963862.db2.gz XZBOWLOREASHJS-UHFFFAOYSA-N 0 0 168.196 0.262 40 0 ACABRN C[C@H]1CS[C@H](C)C(=O)N1 1758926 342964211 /nfs/dbraw/zinc/96/42/11/342964211.db2.gz NSTLWQIRFPUZJP-CRCLSJGQSA-N 0 0 145.227 0.626 40 0 ACABRN C[C@]1(O)CCC[C@@H]1O 1758770 342964215 /nfs/dbraw/zinc/96/42/15/342964215.db2.gz CVZBNRSGTBIHPO-WDSKDSINSA-N 0 0 116.160 0.282 40 0 ACABRN CC1(C)C(=O)N[C@@]2(O)CCC[C@@H]12 1721084 342962502 /nfs/dbraw/zinc/96/25/02/342962502.db2.gz LEFDYJPVOYDZDZ-IMTBSYHQSA-N 0 0 169.224 0.631 40 0 ACABRN Cc1nc2c(=O)[nH]n(C)c2nc1C 1724921 342962851 /nfs/dbraw/zinc/96/28/51/342962851.db2.gz CKSLPUFDMRUJGX-UHFFFAOYSA-N 0 0 178.195 0.273 40 0 ACABRN CC(C)OC[C@@H](C)O 2038218 342968380 /nfs/dbraw/zinc/96/83/80/342968380.db2.gz AFHJYKBGDDJSRR-ZCFIWIBFSA-N 0 0 118.176 0.792 40 0 ACABRN Cc1cc(NC(N)=S)nc(C)n1 2538963 342975451 /nfs/dbraw/zinc/97/54/51/342975451.db2.gz OZANUADAOVTFPU-UHFFFAOYSA-N 0 0 182.252 0.749 40 0 ACABRN Cc1cnc2nc(N)n(C)c2c1 2562331 342976872 /nfs/dbraw/zinc/97/68/72/342976872.db2.gz NEOGGGHDLGYATP-UHFFFAOYSA-N 0 0 162.196 0.859 40 0 in-vitro ACABRN Cc1cc(C)n(-c2nc[nH]n2)n1 2491797 342972726 /nfs/dbraw/zinc/97/27/26/342972726.db2.gz PGNUAHVVDPQCPZ-UHFFFAOYSA-N 0 0 163.184 0.607 40 0 ACABRN Cc1cn(C)c2nc[nH]c(=O)c12 3852587 342985292 /nfs/dbraw/zinc/98/52/92/342985292.db2.gz FWAVJMGHNQOCCR-UHFFFAOYSA-N 0 0 163.180 0.570 40 0 ACABRN Cc1cc(C(N)=S)n(C)n1 4277268 342990101 /nfs/dbraw/zinc/99/01/01/342990101.db2.gz RVWYPAZKPYVUDC-UHFFFAOYSA-N 0 0 155.226 0.363 40 0 in-vitro ACABRN CC[C@@H]1[C@@H](CC)N1S(C)(=O)=O 4293522 342990102 /nfs/dbraw/zinc/99/01/02/342990102.db2.gz FYNFYDHNKCLFQO-RNFRBKRXSA-N 0 0 177.269 0.819 40 0 ACABRN CC[C@@](C)([NH3+])P(=O)([O-])[O-] 4283486 342990135 /nfs/dbraw/zinc/99/01/35/342990135.db2.gz VXLFIQRFFTWWCL-BYPYZUCNSA-N 0 0 153.118 0.249 40 0 ACABRN CC1(C)O[C@H]2[C@H]3C[C@H](NC3=O)[C@H]2O1 4284322 342990159 /nfs/dbraw/zinc/99/01/59/342990159.db2.gz CSGIROCFQXHTKS-JRTVQGFMSA-N 0 0 183.207 0.025 40 0 ACABRN CCn1ncc(N=O)c1N 4285550 342990168 /nfs/dbraw/zinc/99/01/68/342990168.db2.gz DNWBJBVXTUSJGC-UHFFFAOYSA-N 0 0 140.146 0.883 40 0 ACABRN CN(C)n1c2c(c(O)cc1=O)CCC2 4085812 342986938 /nfs/dbraw/zinc/98/69/38/342986938.db2.gz JHLCXAZCJZTVTQ-UHFFFAOYSA-N 0 0 194.234 0.240 40 0 ACABRN CC[C@H]1[C@H](CC)N1S(C)(=O)=O 4293521 342990080 /nfs/dbraw/zinc/99/00/80/342990080.db2.gz FYNFYDHNKCLFQO-BQBZGAKWSA-N 0 0 177.269 0.819 40 0 ACABRN CC(C)[C@@](C)([NH3+])P(=O)([O-])[O-] 4283508 342990093 /nfs/dbraw/zinc/99/00/93/342990093.db2.gz NANISUSRVMESCE-YFKPBYRVSA-N 0 0 167.145 0.495 40 0 ACABRN C[C@H](O)COC[C@@H](C)OC[C@@H](C)O 4521899 342992423 /nfs/dbraw/zinc/99/24/23/342992423.db2.gz LEQCJROTXBYLEU-DJLDLDEBSA-N 0 0 192.255 0.170 40 0 ACABRN C[C@H]1CCC[C@]12NC(=O)NC2=O 4769435 342995451 /nfs/dbraw/zinc/99/54/51/342995451.db2.gz BLUBYZQXVVYGLV-XNCJUZBTSA-N 0 0 168.196 0.385 40 0 ACABRN C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1O 4775258 342995455 /nfs/dbraw/zinc/99/54/55/342995455.db2.gz HYOYQXZPKDHEAF-UCROKIRRSA-N 0 0 174.196 0.244 40 0 ACABRN C[C@H]1CCC[C@@]12NC(=O)NC2=O 4769437 342995460 /nfs/dbraw/zinc/99/54/60/342995460.db2.gz BLUBYZQXVVYGLV-YLWLKBPMSA-N 0 0 168.196 0.385 40 0 ACABRN Cc1[nH]nc2c(=S)[nH]c(=O)[nH]c12 4880137 342996518 /nfs/dbraw/zinc/99/65/18/342996518.db2.gz YQBUPWSTBDQFOF-UHFFFAOYSA-N 0 0 182.208 0.617 40 0 ACABRN CN(C)c1ncnc2c[nH]nc12 4353717 342991050 /nfs/dbraw/zinc/99/10/50/342991050.db2.gz BGQLYYLRGWQRFI-UHFFFAOYSA-N 0 0 163.184 0.419 40 0 ACABRN CC1=NNC(=O)C1(C)C 4962236 342996871 /nfs/dbraw/zinc/99/68/71/342996871.db2.gz OYYADIVZIRDZGB-UHFFFAOYSA-N 0 0 126.159 0.518 40 0 ACABRN C[C@]12CCCC[C@H]1[C@H](C(N)=O)C(=O)O2 4990963 342997981 /nfs/dbraw/zinc/99/79/81/342997981.db2.gz QMEOPURJUMOBSX-PJKMHFRUSA-N 0 0 197.234 0.594 40 0 ACABRN Cc1ccn2c(=O)cc(O)nc2c1 5296426 343000642 /nfs/dbraw/zinc/00/06/42/343000642.db2.gz YZEPPXWJRMSDLI-UHFFFAOYSA-N 0 0 176.175 0.617 40 0 ACABRN CC1(C)COC(=O)O1 5454590 343003103 /nfs/dbraw/zinc/00/31/03/343003103.db2.gz PUEFXLJYTSRTGI-UHFFFAOYSA-N 0 0 116.116 0.932 40 0 in-vitro ACABRN Cc1n[nH]c2c1NC(=O)OC2 5462676 343003464 /nfs/dbraw/zinc/00/34/64/343003464.db2.gz JZYASKOXLQJPHW-UHFFFAOYSA-N 0 0 153.141 0.780 40 0 ACABRN CC(C)Cc1ncnc2n[nH]nc12 5479635 343003484 /nfs/dbraw/zinc/00/34/84/343003484.db2.gz ZLJWUSYXIYPGGO-UHFFFAOYSA-N 0 0 177.211 0.946 40 0 ACABRN CC1=NS(=O)(=O)NC(C)(C)C1 4946519 342996863 /nfs/dbraw/zinc/99/68/63/342996863.db2.gz PYKLLNFDKBCHKB-UHFFFAOYSA-N 0 0 176.241 0.464 40 0 ACABRN CC(C)OCc1cn[nH]n1 5501075 343003896 /nfs/dbraw/zinc/00/38/96/343003896.db2.gz KMHLXUFEHVQBIN-UHFFFAOYSA-N 0 0 141.174 0.730 40 0 ACABRN CNC(=O)CC(C)C 5497489 343003926 /nfs/dbraw/zinc/00/39/26/343003926.db2.gz GFWZPTGIVKRQNM-UHFFFAOYSA-N 0 0 115.176 0.779 40 0 ACABRN CCCCNC(=O)[C@@H](C)OC(C)=O 5552304 343005132 /nfs/dbraw/zinc/00/51/32/343005132.db2.gz WCNCPOAGGIARED-SSDOTTSWSA-N 0 0 187.239 0.854 40 0 ACABRN CNC(=S)N(N)c1ccccc1 5566383 343005142 /nfs/dbraw/zinc/00/51/42/343005142.db2.gz HKVXECWFBMCLEF-UHFFFAOYSA-N 0 0 181.264 0.871 40 0 ACABRN CC(C)[C@H]1CC(N(C)C)=CC(=O)N1 5567792 343005150 /nfs/dbraw/zinc/00/51/50/343005150.db2.gz IMDCMFVXRKUVAZ-SECBINFHSA-N 0 0 182.267 0.976 40 0 ACABRN C[C@H]1CC(=O)Nc2ncnc(N)c21 5551481 343005163 /nfs/dbraw/zinc/00/51/63/343005163.db2.gz UNSUEBMSRFIJOT-BYPYZUCNSA-N 0 0 178.195 0.505 40 0 ACABRN CCc1c(C)[nH]c2nncn2c1=O 5599557 343005540 /nfs/dbraw/zinc/00/55/40/343005540.db2.gz LMWAEFRQXNSNOY-UHFFFAOYSA-N 0 0 178.195 0.701 40 0 ACABRN CCc1c(O)c(=O)ccn1CCO 5688514 343006604 /nfs/dbraw/zinc/00/66/04/343006604.db2.gz QEUNHAYEJPIRIA-UHFFFAOYSA-N 0 0 183.207 0.109 40 0 ACABRN CCCCNC(=O)C(=O)NC(C)C 5712641 343006728 /nfs/dbraw/zinc/00/67/28/343006728.db2.gz PBKVGXWQAKQZTD-UHFFFAOYSA-N 0 0 186.255 0.427 40 0 ACABRN CC1=Nc2nnnn2N=C(C)C1 5707190 343006739 /nfs/dbraw/zinc/00/67/39/343006739.db2.gz VBRRNPJVBPZAQE-UHFFFAOYSA-N 0 0 164.172 0.226 40 0 ACABRN CC1(C)C[C@@H](O)[C@@H]2O[C@@H]2C1 5706438 343006745 /nfs/dbraw/zinc/00/67/45/343006745.db2.gz OFYFZVMSDXIGBY-QYNIQEEDSA-N 0 0 142.198 0.935 40 0 ACABRN CCCCNC(=O)N1CCNC1=O 5707632 343006751 /nfs/dbraw/zinc/00/67/51/343006751.db2.gz BBIAILPCDDCJHX-UHFFFAOYSA-N 0 0 185.227 0.521 40 0 ACABRN CC(C)[C@H]1CO[C@@H]2CCC(=O)N12 5722800 343007072 /nfs/dbraw/zinc/00/70/72/343007072.db2.gz VYIYATUSPBZBPH-VXNVDRBHSA-N 0 0 169.224 0.990 40 0 ACABRN Cc1cc(=O)[nH]n2ncnc12 5800410 343008583 /nfs/dbraw/zinc/00/85/83/343008583.db2.gz CIPVLWWCNPCPKR-UHFFFAOYSA-N 0 0 150.141 0.138 40 0 ACABRN Cc1cccn1CCO 5885732 343009094 /nfs/dbraw/zinc/00/90/94/343009094.db2.gz FBKRNPLLIWQEPY-UHFFFAOYSA-N 0 0 125.171 0.789 40 0 ACABRN CC[S@@](=O)c1ncc2cnccn12 5502332 343003860 /nfs/dbraw/zinc/00/38/60/343003860.db2.gz ZGCZDUXYVMOMDZ-ZDUSSCGKSA-N 0 0 195.247 0.857 40 0 ACABRN CC1=CC(=O)Nc2cncnc2N1 5497534 343003866 /nfs/dbraw/zinc/00/38/66/343003866.db2.gz FAIQLOANDWESRB-UHFFFAOYSA-N 0 0 176.179 0.744 40 0 ACABRN CC(C)NC(=O)N1CCOCC1 5498215 343003874 /nfs/dbraw/zinc/00/38/74/343003874.db2.gz VGEHUCHOIFQYFR-UHFFFAOYSA-N 0 0 172.228 0.437 40 0 ACABRN CCC(O)=C1CCOC1=O 5498028 343003882 /nfs/dbraw/zinc/00/38/82/343003882.db2.gz NMBNELUCVZVUCO-RXMQYKEDSA-N 0 0 142.154 0.529 40 0 ACABRN CNC(=S)c1cccn1C 5914136 343009486 /nfs/dbraw/zinc/00/94/86/343009486.db2.gz CIZIAHWUJRLQAG-UHFFFAOYSA-N 0 0 154.238 0.920 40 0 ACABRN CNC(=O)NCc1ccccc1N 6027136 343011563 /nfs/dbraw/zinc/01/15/63/343011563.db2.gz MQHLTMTUIKMJDW-UHFFFAOYSA-N 0 0 179.223 0.698 40 0 ACABRN C[C@H]1CCC[C@H]1[C@H]([NH3+])C(=O)[O-] 6416648 343014134 /nfs/dbraw/zinc/01/41/34/343014134.db2.gz LWJMUVKUZWQFOY-XVMARJQXSA-N 0 0 157.213 0.835 40 0 ACABRN CNC(=S)NCCCc1c[nH]cn1 5833911 343009142 /nfs/dbraw/zinc/00/91/42/343009142.db2.gz RGIDMSNTKAZSFO-UHFFFAOYSA-N 0 0 198.295 0.436 40 0 in-vitro ACABRN C[C@@]1(C(F)(F)F)NC(=O)NC1=O 6668073 343016059 /nfs/dbraw/zinc/01/60/59/343016059.db2.gz NUTFDISMZVUEBO-SCSAIBSYSA-N 0 0 182.101 0.147 40 0 ACABRN CN(C)C(=O)[C@H]1CCCO1 6791983 343016415 /nfs/dbraw/zinc/01/64/15/343016415.db2.gz GERPMKMHIZWQKY-ZCFIWIBFSA-N 0 0 143.186 0.254 40 0 ACABRN CN(C)C(=O)[C@@H]1CCCO1 6791982 343016421 /nfs/dbraw/zinc/01/64/21/343016421.db2.gz GERPMKMHIZWQKY-LURJTMIESA-N 0 0 143.186 0.254 40 0 ACABRN CC1CCN(C(=O)c2nc[nH]n2)CC1 6755589 343016438 /nfs/dbraw/zinc/01/64/38/343016438.db2.gz ZTNGVSOYCIXWMI-UHFFFAOYSA-N 0 0 194.238 0.677 40 0 ACABRN CCCNC(=O)c1cnsn1 6880033 343016772 /nfs/dbraw/zinc/01/67/72/343016772.db2.gz CFEVJZXEHIPSMA-UHFFFAOYSA-N 0 0 171.225 0.678 40 0 ACABRN CCCNC(=O)C(=O)N1CCCC1 6879511 343016780 /nfs/dbraw/zinc/01/67/80/343016780.db2.gz BFERLXRESVKSLW-UHFFFAOYSA-N 0 0 184.239 0.135 40 0 ACABRN Cc1ccc(C(=O)OCC(N)=O)cc1 8302587 343018326 /nfs/dbraw/zinc/01/83/26/343018326.db2.gz UECLQZXXMSPDEV-UHFFFAOYSA-N 0 0 193.202 0.637 40 0 ACABRN Cc1ncc2c(n1)NC(=O)NC2 8580639 343018994 /nfs/dbraw/zinc/01/89/94/343018994.db2.gz UZFBYCNIWJKOFW-UHFFFAOYSA-N 0 0 164.168 0.420 40 0 ACABRN Cc1[nH]c(=S)nc(N)c1N 8581585 343019000 /nfs/dbraw/zinc/01/90/00/343019000.db2.gz BGLOHALSDHKLSH-UHFFFAOYSA-N 0 0 156.214 0.612 40 0 ACABRN CC1(C)OC[C@H](/C=C/CO)O1 8700010 343020101 /nfs/dbraw/zinc/02/01/01/343020101.db2.gz OZYZQEWPEYGVRU-SDLBARTOSA-N 0 0 158.197 0.686 40 0 ACABRN CCCCCNC(=O)C(=O)NCC 9994474 343022109 /nfs/dbraw/zinc/02/21/09/343022109.db2.gz WQZIIKKWTZQOLI-UHFFFAOYSA-N 0 0 186.255 0.429 40 0 ACABRN CCCCCNC(=O)C(=O)NC1CC1 9994641 343022117 /nfs/dbraw/zinc/02/21/17/343022117.db2.gz XLJRTUHZVNEKTK-UHFFFAOYSA-N 0 0 198.266 0.571 40 0 ACABRN C=Cn1nnc(NC(=O)CCC)n1 10119588 343022120 /nfs/dbraw/zinc/02/21/20/343022120.db2.gz KHZIHKTUZZMOKN-UHFFFAOYSA-N 0 0 181.199 0.512 40 0 ACABRN C=Cn1nnc(NC(=O)C(C)(C)C)n1 10119593 343022121 /nfs/dbraw/zinc/02/21/21/343022121.db2.gz IQAHLKYIPGMRAV-UHFFFAOYSA-N 0 0 195.226 0.758 40 0 ACABRN CNC(=O)c1cc(C)nn1C 12397094 343030236 /nfs/dbraw/zinc/03/02/36/343030236.db2.gz JPWDDOVHXQWGKK-UHFFFAOYSA-N 0 0 153.185 0.088 40 0 ACABRN CCCCCOS(N)(=O)=O 13530362 343035662 /nfs/dbraw/zinc/03/56/62/343035662.db2.gz VAINZAIPFWMLRD-UHFFFAOYSA-N 0 0 167.230 0.397 40 0 in-vitro ACABRN CC(C)NC(=S)N1CCOCC1 13825921 343037929 /nfs/dbraw/zinc/03/79/29/343037929.db2.gz MSVMLILWUUPSAU-UHFFFAOYSA-N 0 0 188.296 0.602 40 0 ACABRN CCc1nc2cnccc2c(=O)[nH]1 14982807 343040490 /nfs/dbraw/zinc/04/04/90/343040490.db2.gz LZVTYGZUUBGUAD-UHFFFAOYSA-N 0 0 175.191 0.881 40 0 ACABRN CN(C/C=C\CN(C)N=O)N=O 17061275 343046079 /nfs/dbraw/zinc/04/60/79/343046079.db2.gz CDKNZBDDXQWOKZ-ARJAWSKDSA-N 0 0 172.188 0.769 40 0 ACABRN CCn1c(C)cnc1CO 17810899 343047501 /nfs/dbraw/zinc/04/75/01/343047501.db2.gz PYASKCHCLGEAIA-UHFFFAOYSA-N 0 0 140.186 0.704 40 0 ACABRN CCc1c(C)cc(=O)[nH]c1O 16970626 343045424 /nfs/dbraw/zinc/04/54/24/343045424.db2.gz GJQLGNVVWXJVMA-UHFFFAOYSA-N 0 0 153.181 0.951 40 0 ACABRN CCCCNc1cc(=O)nc(N)[nH]1 16991229 343045426 /nfs/dbraw/zinc/04/54/26/343045426.db2.gz NAOWMPHYJCDPFA-UHFFFAOYSA-N 0 0 182.227 0.564 40 0 ACABRN C[C@H]1C[C@@H](C)NC(=S)N1 17020051 343045519 /nfs/dbraw/zinc/04/55/19/343045519.db2.gz CYAIPFCCRKIPBA-SYDPRGILSA-N 0 0 144.243 0.631 40 0 ACABRN CC(C)Sc1cc(=O)[nH]c(N)n1 18189074 343048433 /nfs/dbraw/zinc/04/84/33/343048433.db2.gz LOJFEUHGAFRXNP-UHFFFAOYSA-N 0 0 185.252 0.853 40 0 ACABRN Cc1ccc2n[nH]nc2n1 18562015 343048897 /nfs/dbraw/zinc/04/88/97/343048897.db2.gz SGMHGJMWPIQBFV-UHFFFAOYSA-N 0 0 134.142 0.661 40 0 ACABRN O[C@@H]1CCc2oncc2C1 18615964 343048900 /nfs/dbraw/zinc/04/89/00/343048900.db2.gz YEWAZSQJGGXMSF-ZCFIWIBFSA-N 0 0 139.154 0.524 40 0 ACABRN F[C@H]1COc2ccnn2C1 18554892 343048910 /nfs/dbraw/zinc/04/89/10/343048910.db2.gz KACUENSYCWCRNT-RXMQYKEDSA-N 0 0 142.133 0.614 40 0 ACABRN F[C@@H]1COc2ccnn2C1 18554891 343048911 /nfs/dbraw/zinc/04/89/11/343048911.db2.gz KACUENSYCWCRNT-YFKPBYRVSA-N 0 0 142.133 0.614 40 0 ACABRN Cc1ncc2nc[nH]c2n1 18544397 343048915 /nfs/dbraw/zinc/04/89/15/343048915.db2.gz KMEBCRWKZZSRRT-UHFFFAOYSA-N 0 0 134.142 0.661 40 0 ACABRN CC1CCN(N)CC1 19168377 343051515 /nfs/dbraw/zinc/05/15/15/343051515.db2.gz UQUHQKVINDTPNE-UHFFFAOYSA-N 0 0 114.192 0.592 40 0 ACABRN CCC1(C)NN1 19167316 343051525 /nfs/dbraw/zinc/05/15/25/343051525.db2.gz MLTKZVHOZAKJMV-UHFFFAOYSA-N 0 0 86.138 0.220 40 0 ACABRN CN(N)Cc1cccc(O)c1 19167657 343051547 /nfs/dbraw/zinc/05/15/47/343051547.db2.gz BJJDPKGXTMVSKI-UHFFFAOYSA-N 0 0 152.197 0.698 40 0 ACABRN C[C@H](Cc1ccc2c(c1)OCO2)NN 19168076 343051565 /nfs/dbraw/zinc/05/15/65/343051565.db2.gz ZTBPMPNPJPKIHB-SSDOTTSWSA-N 0 0 194.234 0.810 40 0 ACABRN Cc1cc(CN2CCOCC2)on1 19205095 343051942 /nfs/dbraw/zinc/05/19/42/343051942.db2.gz XSFGRVXQVUJTJV-UHFFFAOYSA-N 0 0 182.223 0.815 40 0 ACABRN Cc1ccoc1CNN 19397659 343053978 /nfs/dbraw/zinc/05/39/78/343053978.db2.gz BEXKWOWLMSAKIB-UHFFFAOYSA-N 0 0 126.159 0.551 40 0 ACABRN Cc1cc(CNN)c(C)o1 19386617 343054000 /nfs/dbraw/zinc/05/40/00/343054000.db2.gz TUWJZYSKBRJMLO-UHFFFAOYSA-N 0 0 140.186 0.860 40 0 ACABRN CN(C)C(=O)CNCc1ccccn1 20053982 343066662 /nfs/dbraw/zinc/06/66/62/343066662.db2.gz RVGIXPPTHZKMLS-UHFFFAOYSA-N 0 0 193.250 0.259 40 0 ACABRN Cc1ccc(NCC(N)=O)cc1 20055934 343066696 /nfs/dbraw/zinc/06/66/96/343066696.db2.gz JIPPLQKITODFEO-UHFFFAOYSA-N 0 0 164.208 0.892 40 0 ACABRN CC(C)c1nc(N)cc(=O)[nH]1 20594173 343074379 /nfs/dbraw/zinc/07/43/79/343074379.db2.gz OROLSQGHDGQZTH-UHFFFAOYSA-N 0 0 153.185 0.476 40 0 in-vitro ACABRN Cc1c(-c2nnc(N)s2)cnn1C 20252683 343069960 /nfs/dbraw/zinc/06/99/60/343069960.db2.gz ARYVQXXXBHETIW-UHFFFAOYSA-N 0 0 195.251 0.829 40 0 ACABRN CCC(=O)N1CCN(C)CC1 20356299 343071971 /nfs/dbraw/zinc/07/19/71/343071971.db2.gz WZHVLILJVZZLNS-UHFFFAOYSA-N 0 0 156.229 0.170 40 0 ACABRN CNC(=O)[C@@H](C)Oc1cccc(N)c1 20388298 343072659 /nfs/dbraw/zinc/07/26/59/343072659.db2.gz BQJXWCMPBHCEIJ-SSDOTTSWSA-N 0 0 194.234 0.782 40 0 ACABRN C[N@@H+]1CCCC[C@H](C(=O)[O-])C1 20441757 343073562 /nfs/dbraw/zinc/07/35/62/343073562.db2.gz VSGJMHVCXDXAEB-ZETCQYMHSA-N 0 0 157.213 0.803 40 0 ACABRN CN(C)C(=O)C[C@@H]1C=CCOC1 22002571 343077596 /nfs/dbraw/zinc/07/75/96/343077596.db2.gz IULYYHZZVGDXPB-QMMMGPOBSA-N 0 0 169.224 0.667 40 0 ACABRN CC[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 22122586 343078649 /nfs/dbraw/zinc/07/86/49/343078649.db2.gz VMTSSXIRXWSENI-HTQZYQBOSA-N 0 0 187.239 0.618 40 0 ACABRN CCc1cc(=O)[nH]c(N(C)C)n1 22115127 343079040 /nfs/dbraw/zinc/07/90/40/343079040.db2.gz AODQFLVUPGXVJG-UHFFFAOYSA-N 0 0 167.212 0.398 40 0 ACABRN C[C@H]([NH2+]C1CC1)C(=O)[O-] 21297233 343075191 /nfs/dbraw/zinc/07/51/91/343075191.db2.gz DOGKAHAEQCHFHI-BYPYZUCNSA-N 0 0 129.159 0.212 40 0 ACABRN CCC(O)(CC)CCO 21300214 343075241 /nfs/dbraw/zinc/07/52/41/343075241.db2.gz LHHAIANRJLAQAE-UHFFFAOYSA-N 0 0 132.203 0.920 40 0 ACABRN Cc1nc(C(=O)N2CCOCC2)co1 22538315 343081899 /nfs/dbraw/zinc/08/18/99/343081899.db2.gz YOLFUWIBFGQTOL-UHFFFAOYSA-N 0 0 196.206 0.455 40 0 ACABRN Cc1cc2[nH][nH]nc2c2nnnc12 23528876 343084018 /nfs/dbraw/zinc/08/40/18/343084018.db2.gz CQCVFTULHRZPPH-UHFFFAOYSA-N 0 0 174.167 0.538 40 0 ACABRN OC[C@@H]1COc2cnccc21 24320107 343085883 /nfs/dbraw/zinc/08/58/83/343085883.db2.gz UFIVYMCHSGNVMF-ZCFIWIBFSA-N 0 0 151.165 0.550 40 0 in-vitro ACABRN CCc1nnsc1C(=O)OC 26442930 343088218 /nfs/dbraw/zinc/08/82/18/343088218.db2.gz VPTZZMGHYSLMME-UHFFFAOYSA-N 0 0 172.209 0.887 40 0 ACABRN Cc1cc(C)c(O)c(=O)[nH]1 26460318 343088220 /nfs/dbraw/zinc/08/82/20/343088220.db2.gz XCMRBSRLKDSLCM-UHFFFAOYSA-N 0 0 139.154 0.697 40 0 ACABRN Cc1c(N)n[nH]c1CN(C)C 26511474 343089234 /nfs/dbraw/zinc/08/92/34/343089234.db2.gz ZDBAMHPGZDJVTA-UHFFFAOYSA-N 0 0 154.217 0.362 40 0 ACABRN CCc1c(N)n[nH]c1CN(C)C 26511477 343089239 /nfs/dbraw/zinc/08/92/39/343089239.db2.gz CWMLGHPNTRQRSQ-UHFFFAOYSA-N 0 0 168.244 0.616 40 0 ACABRN CCc1nc2[nH]ncc2c(=O)[nH]1 26567898 343090441 /nfs/dbraw/zinc/09/04/41/343090441.db2.gz GECPKVWDUUIBPL-UHFFFAOYSA-N 0 0 164.168 0.209 40 0 ACABRN CC(C)Nc1ccc2nncn2n1 27912337 343091355 /nfs/dbraw/zinc/09/13/55/343091355.db2.gz NAXUTARBXWTQQM-UHFFFAOYSA-N 0 0 177.211 0.945 40 0 ACABRN CCCOC(=O)C(C)=O 32161587 343098941 /nfs/dbraw/zinc/09/89/41/343098941.db2.gz ILPVOWZUBFRIAX-UHFFFAOYSA-N 0 0 130.143 0.529 40 0 ACABRN NC(=O)c1ccsn1 32156430 343098943 /nfs/dbraw/zinc/09/89/43/343098943.db2.gz LPDNEYZLRXGBKO-UHFFFAOYSA-N 0 0 128.156 0.242 40 0 ACABRN Cc1ccc2nnc(N)n2c1 32189542 343100186 /nfs/dbraw/zinc/10/01/86/343100186.db2.gz PKVCCRUNBRFZNP-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN CNC(=O)c1c(C)nn(C)c1C 32610800 343102706 /nfs/dbraw/zinc/10/27/06/343102706.db2.gz ZDAIBCLRZAVVKV-UHFFFAOYSA-N 0 0 167.212 0.397 40 0 ACABRN CNC(=O)Nc1cnsn1 33760133 343106351 /nfs/dbraw/zinc/10/63/51/343106351.db2.gz PUMBMSSHODUYQZ-UHFFFAOYSA-N 0 0 158.186 0.289 40 0 ACABRN CC[C@H]1CNC(=O)O1 34129501 343111364 /nfs/dbraw/zinc/11/13/64/343111364.db2.gz ZSIFASRPEVGACI-BYPYZUCNSA-N 0 0 115.132 0.505 40 0 ACABRN C[C@H]1CC[NH2+]C[C@@H]1C(=O)[O-] 34119855 343111379 /nfs/dbraw/zinc/11/13/79/343111379.db2.gz WKOFYEXTIWYYNM-WDSKDSINSA-N 0 0 143.186 0.317 40 0 ACABRN CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]21 34198900 343113378 /nfs/dbraw/zinc/11/33/78/343113378.db2.gz RNHBZJGMAYMLBE-VGRMVHKJSA-N 0 0 188.223 0.898 40 0 ACABRN CCc1cc(O)cc(=O)[nH]1 34300929 343116076 /nfs/dbraw/zinc/11/60/76/343116076.db2.gz AWNJDYBSAMGSGO-UHFFFAOYSA-N 0 0 139.154 0.643 40 0 ACABRN COC(=O)C[C@]1(C)CCC(=O)O1 34316817 343116376 /nfs/dbraw/zinc/11/63/76/343116376.db2.gz YBONZTCKXPZVAN-QMMMGPOBSA-N 0 0 172.180 0.645 40 0 ACABRN Cc1nc(Cl)c(CO)[nH]1 34333775 343116754 /nfs/dbraw/zinc/11/67/54/343116754.db2.gz OTWQXOIKSKNJKS-UHFFFAOYSA-N 0 0 146.577 0.864 40 0 ACABRN CCOC(=O)c1cnn2cnnc2c1 34333083 343116756 /nfs/dbraw/zinc/11/67/56/343116756.db2.gz DDLSTFKTWZJAPB-UHFFFAOYSA-N 0 0 192.178 0.301 40 0 ACABRN C[S@](=O)c1ccc(CO)cc1 34567327 343122212 /nfs/dbraw/zinc/12/22/12/343122212.db2.gz WNEWOXDCIZAOTR-LLVKDONJSA-N 0 0 170.233 0.916 40 0 ACABRN CC[C@H]1CC(=C(C)O)C(=O)O1 34617768 343123388 /nfs/dbraw/zinc/12/33/88/343123388.db2.gz KRCFMTREVNAMCY-BQBZGAKWSA-N 0 0 156.181 0.917 40 0 ACABRN CCCNC(=O)NCCOC 36179161 343141730 /nfs/dbraw/zinc/14/17/30/343141730.db2.gz REUYGUTYLAQDJH-UHFFFAOYSA-N 0 0 160.217 0.342 40 0 ACABRN C[NH+](C)Cc1scnc1C(=O)[O-] 36290741 343143252 /nfs/dbraw/zinc/14/32/52/343143252.db2.gz ZZWVZBTZDQAMBY-UHFFFAOYSA-N 0 0 186.236 0.903 40 0 ACABRN C[C@H]([NH2+]CC(=O)[O-])c1ccccn1 36722678 343148060 /nfs/dbraw/zinc/14/80/60/343148060.db2.gz YIJSZRAFGSCOCM-ZETCQYMHSA-N 0 0 180.207 0.817 40 0 ACABRN Cc1cc(N)n(CCC(N)=S)n1 36724855 343148774 /nfs/dbraw/zinc/14/87/74/343148774.db2.gz GHEJBMZDVUGKQE-UHFFFAOYSA-N 0 0 184.268 0.450 40 0 ACABRN Cc1ccc(NC(=O)C(N)=O)cc1C 38655685 343189843 /nfs/dbraw/zinc/18/98/43/343189843.db2.gz HFVFLGBFEJXVKD-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN CCCN1CN=C2SC=C(N)N2C1 38701125 343190047 /nfs/dbraw/zinc/19/00/47/343190047.db2.gz FHDGHCNOEUCJLY-UHFFFAOYSA-N 0 0 198.295 0.789 40 0 ACABRN Cc1c[nH]c(CO)c(C)c1=O 39059438 343195097 /nfs/dbraw/zinc/19/50/97/343195097.db2.gz QAZJWGGYPDKWMQ-UHFFFAOYSA-N 0 0 153.181 0.484 40 0 ACABRN CC[C@@H]1CN(C)C[C@H](O)O1 39058912 343195120 /nfs/dbraw/zinc/19/51/20/343195120.db2.gz RWJXWCCWUUKXFX-RNFRBKRXSA-N 0 0 145.202 0.045 40 0 ACABRN CNC(=O)c1snnc1C 39065164 343195835 /nfs/dbraw/zinc/19/58/35/343195835.db2.gz PXAQGXWYSIAROF-UHFFFAOYSA-N 0 0 157.198 0.206 40 0 ACABRN C[C@H](N)C(=O)OC1CCC1 39072796 343196353 /nfs/dbraw/zinc/19/63/53/343196353.db2.gz HEEMEYWHDTVJBL-YFKPBYRVSA-N 0 0 143.186 0.429 40 0 ACABRN CC(C)Cc1nc(O)cc(=O)[nH]1 39206884 343206144 /nfs/dbraw/zinc/20/61/44/343206144.db2.gz KBKLCXNDZBKDDW-UHFFFAOYSA-N 0 0 168.196 0.674 40 0 ACABRN Cc1c(CO)ncn1C 39215827 343206520 /nfs/dbraw/zinc/20/65/20/343206520.db2.gz RJHNAUYZKXBDCF-UHFFFAOYSA-N 0 0 126.159 0.221 40 0 ACABRN CCCNNCC 39270569 343209336 /nfs/dbraw/zinc/20/93/36/343209336.db2.gz MTVUDFBYBPMGMR-UHFFFAOYSA-N 0 0 102.181 0.511 40 0 ACABRN Cc1nc2cccnc2c(=O)o1 39296036 343209870 /nfs/dbraw/zinc/20/98/70/343209870.db2.gz GXRYGEWSJKOGND-UHFFFAOYSA-N 0 0 162.148 0.891 40 0 ACABRN C[C@H](O)CNc1nccnc1Cl 39310810 343210595 /nfs/dbraw/zinc/21/05/95/343210595.db2.gz KYWKDSCKDVEWCK-YFKPBYRVSA-N 0 0 187.630 0.923 40 0 ACABRN CC1(C)OC[C@@H](/C=C\CO)O1 39342139 343210885 /nfs/dbraw/zinc/21/08/85/343210885.db2.gz OZYZQEWPEYGVRU-KFOINNEUSA-N 0 0 158.197 0.686 40 0 ACABRN Cc1cc[nH]c(=O)c1C 39406682 343211897 /nfs/dbraw/zinc/21/18/97/343211897.db2.gz KJFYQQHJMMWTPL-UHFFFAOYSA-N 0 0 123.155 0.992 40 0 ACABRN Cc1nc(N(C)C)ncc1O 39414109 343212200 /nfs/dbraw/zinc/21/22/00/343212200.db2.gz SKGYDORUFXXCEB-UHFFFAOYSA-N 0 0 153.185 0.557 40 0 ACABRN CCc1cc(C(=O)OC)nn1C 40539427 343220135 /nfs/dbraw/zinc/22/01/35/343220135.db2.gz ODDYYVJKFBWQFL-UHFFFAOYSA-N 0 0 168.196 0.769 40 0 ACABRN C[C@]1(O)C[C@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@H]23 43761834 343259477 /nfs/dbraw/zinc/25/94/77/343259477.db2.gz FTNVZTMUYHTWIL-FLBSBUHZSA-N 0 0 180.247 0.940 40 0 ACABRN CC[C@H](OC)C(N)=S 43541373 343255035 /nfs/dbraw/zinc/25/50/35/343255035.db2.gz GLUWRNFDBCCOJH-BYPYZUCNSA-N 0 0 133.216 0.698 40 0 ACABRN CC[C@H](O)C(N)=S 43541931 343255038 /nfs/dbraw/zinc/25/50/38/343255038.db2.gz VQEZZTNZKCCUCQ-VKHMYHEASA-N 0 0 119.189 0.043 40 0 ACABRN CC[C@H](C)C[C@H](N)C(=O)OC 44326996 343263585 /nfs/dbraw/zinc/26/35/85/343263585.db2.gz ZQTODRYRYUUUIU-BQBZGAKWSA-N 0 0 159.229 0.923 40 0 ACABRN CC[C@H](C)C[C@@H](N)C(=O)OC 44327006 343263649 /nfs/dbraw/zinc/26/36/49/343263649.db2.gz ZQTODRYRYUUUIU-NKWVEPMBSA-N 0 0 159.229 0.923 40 0 ACABRN O=c1cc(F)c2cc[nH]c2[nH]1 44700181 343267978 /nfs/dbraw/zinc/26/79/78/343267978.db2.gz VXEXHLJTFTXCAP-UHFFFAOYSA-N 0 0 152.128 0.995 40 0 in-vitro ACABRN Nc1c[nH]c2nccc(C=O)c12 44712613 343268107 /nfs/dbraw/zinc/26/81/07/343268107.db2.gz LENNKEQVJGKAJN-UHFFFAOYSA-N 0 0 161.164 0.958 40 0 ACABRN COC(=O)c1ccc2[nH]c(=O)cc-2[nH]1 44712891 343268382 /nfs/dbraw/zinc/26/83/82/343268382.db2.gz QBNGFGHVDXKDNN-UHFFFAOYSA-N 0 0 192.174 0.363 40 0 ACABRN COC(=O)c1cnc2[nH]cc(N)c2c1 44712782 343268423 /nfs/dbraw/zinc/26/84/23/343268423.db2.gz PVKVCMWWGJUDGH-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN CC12C3[C@@H]4C5[C@H](O)C([C@@H]1[C@H]53)[C@@H]42 45070259 343270991 /nfs/dbraw/zinc/27/09/91/343270991.db2.gz DKZNKEDWISFGRB-PQVJFFSPSA-N 0 0 148.205 0.735 40 0 ACABRN CCCC1=NNC(=S)NN1 49474177 343275797 /nfs/dbraw/zinc/27/57/97/343275797.db2.gz OGRDMKGTUWQTSZ-UHFFFAOYSA-N 0 0 158.230 0.494 40 0 ACABRN CC(C)OC(=O)CN1CCOCC1 49750598 343276567 /nfs/dbraw/zinc/27/65/67/343276567.db2.gz GQWWHLUNKDBIGM-UHFFFAOYSA-N 0 0 187.239 0.270 40 0 ACABRN Cc1ccc(-n2cc(C=O)cn2)nn1 49960963 343277330 /nfs/dbraw/zinc/27/73/30/343277330.db2.gz HXMGLBGAXDOHBW-UHFFFAOYSA-N 0 0 188.190 0.783 40 0 ACABRN Cc1cc(-n2nccc2N)ncn1 49960753 343277349 /nfs/dbraw/zinc/27/73/49/343277349.db2.gz VSYYHNJMKIMHHS-UHFFFAOYSA-N 0 0 175.195 0.553 40 0 in-vitro ACABRN C[C@H](C1(C)CC1)S(N)(=O)=O 50350520 343282115 /nfs/dbraw/zinc/28/21/15/343282115.db2.gz NOWYTCZMDRORSJ-RXMQYKEDSA-N 0 0 163.242 0.464 40 0 ACABRN Cc1ccc(CS(N)(=O)=O)s1 50350436 343282127 /nfs/dbraw/zinc/28/21/27/343282127.db2.gz NJIKPOXQTMQUSX-UHFFFAOYSA-N 0 0 191.277 0.845 40 0 ACABRN C[C@H]1CCC[C@@H](S(N)(=O)=O)C1 50350065 343282142 /nfs/dbraw/zinc/28/21/42/343282142.db2.gz GYWDRHYSRDVXLS-NKWVEPMBSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@H](C1CC1)S(N)(=O)=O 50350343 343282145 /nfs/dbraw/zinc/28/21/45/343282145.db2.gz CXNSKBMIKJOBIN-SCSAIBSYSA-N 0 0 149.215 0.073 40 0 ACABRN Cc1nc(CS(N)(=O)=O)cs1 50350521 343282148 /nfs/dbraw/zinc/28/21/48/343282148.db2.gz TUESQUKJPOTADC-UHFFFAOYSA-N 0 0 192.265 0.240 40 0 ACABRN Cc1ccc([C@@H](O)C(N)=O)s1 50977602 343287509 /nfs/dbraw/zinc/28/75/09/343287509.db2.gz KWLFFYUEVWLGSP-ZCFIWIBFSA-N 0 0 171.221 0.575 40 0 ACABRN CNC(=O)CCn1nc(C)c(N)c1C 51759393 343293213 /nfs/dbraw/zinc/29/32/13/343293213.db2.gz OWEHXTMCEHQWRP-UHFFFAOYSA-N 0 0 196.254 0.218 40 0 ACABRN Cc1ncn(C[C@](C)([NH3+])C(=O)[O-])c1C 51928123 343296524 /nfs/dbraw/zinc/29/65/24/343296524.db2.gz CDXGDHWMBOZCSK-VIFPVBQESA-N 0 0 197.238 0.302 40 0 ACABRN Cc1ncn(C[C@@](C)([NH3+])C(=O)[O-])c1C 51928124 343296538 /nfs/dbraw/zinc/29/65/38/343296538.db2.gz CDXGDHWMBOZCSK-SECBINFHSA-N 0 0 197.238 0.302 40 0 ACABRN CN(C)C1=CS(=O)(=O)CC1 54110881 343318073 /nfs/dbraw/zinc/31/80/73/343318073.db2.gz FFLCURFPVULPEL-UHFFFAOYSA-N 0 0 161.226 0.208 40 0 ACABRN C[C@H](C1CC1)n1ncnc1N 54404577 343323494 /nfs/dbraw/zinc/32/34/94/343323494.db2.gz UZTJXIMHFYJKSE-RXMQYKEDSA-N 0 0 152.201 0.831 40 0 in-vitro ACABRN CCc1cc(N)nn1CCO 54404782 343323498 /nfs/dbraw/zinc/32/34/98/343323498.db2.gz ZQYGRFMWFDVGBV-UHFFFAOYSA-N 0 0 155.201 0.020 40 0 ACABRN C[C@H](O)c1cn[nH]c1 54741677 343328155 /nfs/dbraw/zinc/32/81/55/343328155.db2.gz GGPILYBGTQJNOK-BYPYZUCNSA-N 0 0 112.132 0.463 40 0 ACABRN Cc1cccc(CC(N)=O)n1 57354316 343337194 /nfs/dbraw/zinc/33/71/94/343337194.db2.gz VJWOVBIKJFPXNI-UHFFFAOYSA-N 0 0 150.181 0.418 40 0 ACABRN Cc1ccc(CO)[nH]1 57348549 343337211 /nfs/dbraw/zinc/33/72/11/343337211.db2.gz DOJMRSTUHUURJG-UHFFFAOYSA-N 0 0 111.144 0.815 40 0 ACABRN CN(C)[C@H](C(N)=O)c1ccccc1 58491939 343339857 /nfs/dbraw/zinc/33/98/57/343339857.db2.gz ZKOHREWPLJVEKY-VIFPVBQESA-N 0 0 178.235 0.775 40 0 ACABRN CC(C)N1[C@@H](C)C[C@H](O)N1C=O 59366408 343344517 /nfs/dbraw/zinc/34/45/17/343344517.db2.gz IPOGODLIZKKCOM-YUMQZZPRSA-N 0 0 172.228 0.181 40 0 ACABRN CC(C)N1[C@@H](C)C[C@@H](O)N1C=O 59366410 343344518 /nfs/dbraw/zinc/34/45/18/343344518.db2.gz IPOGODLIZKKCOM-JGVFFNPUSA-N 0 0 172.228 0.181 40 0 ACABRN CCC1(CCO)COC1 59550236 343345861 /nfs/dbraw/zinc/34/58/61/343345861.db2.gz NQIGSEBFOJIXSE-UHFFFAOYSA-N 0 0 130.187 0.795 40 0 ACABRN CNC(=O)COc1cc(C)cc(N)c1 62702003 343377447 /nfs/dbraw/zinc/37/74/47/343377447.db2.gz VKDYZLWHQHOLLS-UHFFFAOYSA-N 0 0 194.234 0.702 40 0 ACABRN CNC(=O)COc1ccc(C)c(N)c1 62702009 343377464 /nfs/dbraw/zinc/37/74/64/343377464.db2.gz DYDCCLQQFIBSQE-UHFFFAOYSA-N 0 0 194.234 0.702 40 0 ACABRN Cc1cnccc1S(N)(=O)=O 70047803 343469999 /nfs/dbraw/zinc/46/99/99/343469999.db2.gz AEYXCGNRDRKEPQ-UHFFFAOYSA-N 0 0 172.209 0.037 40 0 ACABRN CCCNC(=O)c1cnn(C)c1 70186945 343477663 /nfs/dbraw/zinc/47/76/63/343477663.db2.gz NSYIESFHMDPJPX-UHFFFAOYSA-N 0 0 167.212 0.560 40 0 ACABRN CC[C@H]1NC(=O)O[C@@H]1C 71256466 343551346 /nfs/dbraw/zinc/55/13/46/343551346.db2.gz YBSOFYRXTUQFMN-RFZPGFLSSA-N 0 0 129.159 0.893 40 0 ACABRN Cc1c[nH]nc1[C@]1(C)CN(C)CCO1 72187724 343559917 /nfs/dbraw/zinc/55/99/17/343559917.db2.gz JHDITQVUUPVUMN-JTQLQIEISA-N 0 0 195.266 0.895 40 0 ACABRN Cc1ccc([C@@H]2[C@H](N)C(=O)N2C)cc1 72228254 343567118 /nfs/dbraw/zinc/56/71/18/343567118.db2.gz MEFDSTFMDYCNNX-VHSXEESVSA-N 0 0 190.246 0.835 40 0 ACABRN Cc1ccc([C@H]2[C@@H](N)C(=O)N2C)cc1 72228257 343567145 /nfs/dbraw/zinc/56/71/45/343567145.db2.gz MEFDSTFMDYCNNX-ZJUUUORDSA-N 0 0 190.246 0.835 40 0 ACABRN COc1ncc(C(C)=O)cn1 75067544 343575595 /nfs/dbraw/zinc/57/55/95/343575595.db2.gz DWZJXRXUTGETEU-UHFFFAOYSA-N 0 0 152.153 0.688 40 0 ACABRN COC(=O)CC(=O)[C@H]1CCCOC1 75086365 343575603 /nfs/dbraw/zinc/57/56/03/343575603.db2.gz QXCDVSJBZQWUQF-ZETCQYMHSA-N 0 0 186.207 0.545 40 0 ACABRN CNC(=O)[C@@H](N)c1ccc(C)s1 72417704 343571163 /nfs/dbraw/zinc/57/11/63/343571163.db2.gz YPLHJXXHHLCHNN-ZETCQYMHSA-N 0 0 184.264 0.802 40 0 ACABRN CCn1c(C)ccc(N)c1=O 82521150 343605952 /nfs/dbraw/zinc/60/59/52/343605952.db2.gz YPBVKBVBNITWIE-UHFFFAOYSA-N 0 0 152.197 0.759 40 0 ACABRN CC(C)NC(=O)c1cnco1 82298667 343598071 /nfs/dbraw/zinc/59/80/71/343598071.db2.gz IZDRQEWQUBEHBZ-UHFFFAOYSA-N 0 0 154.169 0.813 40 0 ACABRN CC(C)OC(=O)c1ccc[nH]c1=O 84147696 343631172 /nfs/dbraw/zinc/63/11/72/343631172.db2.gz DLNSPIKCRMWPIE-UHFFFAOYSA-N 0 0 181.191 0.940 40 0 ACABRN CC(C)[C@@]1(C(=O)[O-])CC[NH2+]C1 84326497 343634096 /nfs/dbraw/zinc/63/40/96/343634096.db2.gz HFZIHWZPKFWIBA-MRVPVSSYSA-N 0 0 157.213 0.707 40 0 ACABRN Cc1cc2c(N)ncnn2c1 84324369 343634142 /nfs/dbraw/zinc/63/41/42/343634142.db2.gz KLKVKPZDFNWGMU-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN OCc1cncn1C[C@@H]1CCCO1 85200001 343641452 /nfs/dbraw/zinc/64/14/52/343641452.db2.gz NFWKYZBMCITZGR-VIFPVBQESA-N 0 0 182.223 0.554 40 0 ACABRN Cc1nccnc1N1CCC[C@@H]1CO 95090573 343680765 /nfs/dbraw/zinc/68/07/65/343680765.db2.gz OOOXSNTVOGBLCB-SECBINFHSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1nc(F)ccc1S(C)(=O)=O 90411209 343675788 /nfs/dbraw/zinc/67/57/88/343675788.db2.gz IPAGEVKSCYHZQF-UHFFFAOYSA-N 0 0 189.211 0.933 40 0 ACABRN NC(=O)NCCCCN=O 91352794 343677431 /nfs/dbraw/zinc/67/74/31/343677431.db2.gz LAYAQBPHJGFHJE-UHFFFAOYSA-N 0 0 145.162 0.201 40 0 ACABRN COC(=O)c1cnc2[nH]ccc2c1N 96321049 343696408 /nfs/dbraw/zinc/69/64/08/343696408.db2.gz WVTPGLYHEXJHEZ-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN C[C@H]1CCNc2nc[nH]c(=O)c21 96517531 343697621 /nfs/dbraw/zinc/69/76/21/343697621.db2.gz UNJVAHNRXRWGOJ-YFKPBYRVSA-N 0 0 165.196 0.689 40 0 ACABRN CC[C@@H]([C@H](O)C1CC1)S(C)(=O)=O 96519524 343698216 /nfs/dbraw/zinc/69/82/16/343698216.db2.gz OFBCIXKKEMSHRX-JGVFFNPUSA-N 0 0 192.280 0.581 40 0 ACABRN CC[C@H]([C@H](C)O)S(=O)(=O)CC 96519595 343698257 /nfs/dbraw/zinc/69/82/57/343698257.db2.gz GTDFUYUOAHZJGH-NKWVEPMBSA-N 0 0 180.269 0.581 40 0 ACABRN CCn1nccc1-c1cc(N)n(C)n1 96524409 343698366 /nfs/dbraw/zinc/69/83/66/343698366.db2.gz KZNQQNPYHAGRRH-UHFFFAOYSA-N 0 0 191.238 0.886 40 0 ACABRN CCn1cc(CC(=O)OC)nn1 96527953 343698813 /nfs/dbraw/zinc/69/88/13/343698813.db2.gz DNSJQRRQQLUCQA-UHFFFAOYSA-N 0 0 169.184 0.014 40 0 ACABRN CC1(CCCO)N=N1 97446483 343702131 /nfs/dbraw/zinc/70/21/31/343702131.db2.gz DJJQQKQBBXUDCM-UHFFFAOYSA-N 0 0 114.148 0.941 40 0 in-vitro ACABRN Cc1cc2nc([C@H](C)[NH3+])cc(=O)n2[n-]1 100224488 343713260 /nfs/dbraw/zinc/71/32/60/343713260.db2.gz MCLQGDUAIXPRDM-LURJTMIESA-N 0 0 192.222 0.763 40 0 ACABRN O=C1C2[C@H]3C4C5C6C4[C@H]3C1[C@@H]6[C@@H]52 104949971 343736224 /nfs/dbraw/zinc/73/62/24/343736224.db2.gz ZNUXRCNANKUIEX-IPDGWNRNSA-N 0 0 158.200 0.799 40 0 ACABRN C[C@H]1CCc2c([nH][nH]c2=O)N1 110757630 343753737 /nfs/dbraw/zinc/75/37/37/343753737.db2.gz UJRPINOKTUPTLJ-BYPYZUCNSA-N 0 0 153.185 0.862 40 0 ACABRN C[C@H]1CNc2[nH]n(C)c(=O)c2C1 110751759 343753739 /nfs/dbraw/zinc/75/37/39/343753739.db2.gz XUXKVBPOABFTCV-RXMQYKEDSA-N 0 0 167.212 0.730 40 0 ACABRN C[C@H]1CNc2[nH][nH]c(=O)c2C1 110751750 343753782 /nfs/dbraw/zinc/75/37/82/343753782.db2.gz FKOULOBLHLHZPD-SCSAIBSYSA-N 0 0 153.185 0.307 40 0 ACABRN Brc1nnc2cccnn12 82384066 166009219 /nfs/dbraw/zinc/00/92/19/166009219.db2.gz KWJBSUJSIKXPKX-UHFFFAOYSA-N 0 0 199.011 0.887 40 0 ACABRN C(OCC1CC1)c1n[nH]c2c1C[NH2+]C2 306143137 166046678 /nfs/dbraw/zinc/04/66/78/166046678.db2.gz XUGMRUYITQLJOR-UHFFFAOYSA-N 0 0 193.250 0.940 40 0 ACABRN C/C(N)=C/[N+](=O)[O-] 100644671 166057493 /nfs/dbraw/zinc/05/74/93/166057493.db2.gz HSPVTPHRQMNTQW-IHWYPQMZSA-N 0 0 102.093 0.083 40 0 ACABRN CC(N)=Cc1nc(=O)ccs1 104268706 166057919 /nfs/dbraw/zinc/05/79/19/166057919.db2.gz MCXQCBHWZRRHCU-PLNGDYQASA-N 0 0 168.221 0.823 40 0 ACABRN CC(N)=CC(=O)OC(C)C 100042406 166058005 /nfs/dbraw/zinc/05/80/05/166058005.db2.gz YCKAGGHNUHZKCL-GQCTYLIASA-N 0 0 143.186 0.801 40 0 in-vitro ACABRN CC(N)=CC(N)=S 100092243 166058042 /nfs/dbraw/zinc/05/80/42/166058042.db2.gz IJUDUPSHUGIGMT-NSCUHMNNSA-N 0 0 116.189 0.135 40 0 ACABRN CC(N)=Cc1nc(=O)ccs1 5760603 166058064 /nfs/dbraw/zinc/05/80/64/166058064.db2.gz MCXQCBHWZRRHCU-SNAWJCMRSA-N 0 0 168.221 0.823 40 0 ACABRN C/C(N)=C/C(=O)Nc1ccccn1 5260548 166058080 /nfs/dbraw/zinc/05/80/80/166058080.db2.gz RWUGEDDMAZQWOC-SREVYHEPSA-N 0 0 177.207 0.883 40 0 ACABRN CC(Nc1nc[nH]n1)=C1CCOC1=O 6667242 166058197 /nfs/dbraw/zinc/05/81/97/166058197.db2.gz GXGGSTNHRHFBMC-AATRIKPKSA-N 0 0 194.194 0.438 40 0 ACABRN CC(N)=CC(N)=S 100004729 166058357 /nfs/dbraw/zinc/05/83/57/166058357.db2.gz IJUDUPSHUGIGMT-IHWYPQMZSA-N 0 0 116.189 0.135 40 0 ACABRN C/C=C(\CC)C(=O)NC(N)=O 13815109 166058804 /nfs/dbraw/zinc/05/88/04/166058804.db2.gz QCUPYFTWJOZAOB-HWKANZROSA-N 0 0 156.185 0.538 40 0 in-vitro ACABRN C/C=C(/CC)C(=O)NC(N)=O 1340 166058826 /nfs/dbraw/zinc/05/88/26/166058826.db2.gz QCUPYFTWJOZAOB-HYXAFXHYSA-N 0 0 156.185 0.538 40 0 in-man ACABRN C/C=C(\C)C1(C)C(=O)NC(=O)NC1=O 1714530 166059313 /nfs/dbraw/zinc/05/93/13/166059313.db2.gz ITHOKDWHQRDSAG-SNAWJCMRSA-N 0 0 196.206 0.325 40 0 ACABRN C/C=C(\F)CO 95611790 166059400 /nfs/dbraw/zinc/05/94/00/166059400.db2.gz NWVNDFGYFPBENP-RQOWECAXSA-N 0 0 90.097 0.852 40 0 ACABRN C/C=C(\OC)C(=O)OC 39318646 166059627 /nfs/dbraw/zinc/05/96/27/166059627.db2.gz XDAOZDBTFSSMBW-PLNGDYQASA-N 0 0 130.143 0.710 40 0 ACABRN C/C=C(\C)C(=O)NCC(=O)OC 33842406 166059711 /nfs/dbraw/zinc/05/97/11/166059711.db2.gz IFMXGUOYXDBGDS-GQCTYLIASA-N 0 0 171.196 0.242 40 0 in-vitro ACABRN C/C=C(\C)C(N)=O 1763170 166060293 /nfs/dbraw/zinc/06/02/93/166060293.db2.gz KFTHUBZIEMOORC-ONEGZZNKSA-N 0 0 99.133 0.438 40 0 ACABRN C/C=C(\C(=O)NC(N)=O)C(C)C 1692730 166060346 /nfs/dbraw/zinc/06/03/46/166060346.db2.gz JWLVVNRQYDFQGA-XQRVVYSFSA-N 0 0 170.212 0.784 40 0 ACABRN C/C=C/C=C\C(N)=O 15274137 166061468 /nfs/dbraw/zinc/06/14/68/166061468.db2.gz JPXCVMIARYLSGU-IAROGAJJSA-N 0 0 111.144 0.604 40 0 ACABRN C/C=C/C=C/C(N)=O 1662472 166061532 /nfs/dbraw/zinc/06/15/32/166061532.db2.gz JPXCVMIARYLSGU-MQQKCMAXSA-N 0 0 111.144 0.604 40 0 ACABRN C/C=C/C=C(C(=O)OC)C(=O)OC 1716679 166061863 /nfs/dbraw/zinc/06/18/63/166061863.db2.gz LPOZQNLOUFXDEB-SNAWJCMRSA-N 0 0 184.191 0.835 40 0 ACABRN C/C=C/COC(=O)CO[N+](=O)[O-] 1617964 166062738 /nfs/dbraw/zinc/06/27/38/166062738.db2.gz IBIDBNNQYWLDDG-NSCUHMNNSA-N 0 0 175.140 0.314 40 0 ACABRN C/C=C/C[NH2+]CC(=O)[O-] 2391049 166063575 /nfs/dbraw/zinc/06/35/75/166063575.db2.gz LKQSFPOXQAQZJB-NSCUHMNNSA-N 0 0 129.159 0.237 40 0 ACABRN C/C=C/[C@H](O)C(=O)OCC 1729699 166064534 /nfs/dbraw/zinc/06/45/34/166064534.db2.gz OOKBAXPMOCTNAM-QVQDZQDPSA-N 0 0 144.170 0.487 40 0 ACABRN C/C=C/[C@@H]1OC[C@H](COC(C)=O)O1 4886751 166064581 /nfs/dbraw/zinc/06/45/81/166064581.db2.gz JDEAAVYNHCBLRU-DXMIZCBPSA-N 0 0 186.207 0.867 40 0 ACABRN C/C=C/[C@@H](O)C(=O)OCC 1729697 166064855 /nfs/dbraw/zinc/06/48/55/166064855.db2.gz OOKBAXPMOCTNAM-MXTDHUQFSA-N 0 0 144.170 0.487 40 0 ACABRN C/C=C/[C@@H](O)[C@](C)(O)C(C)=O 1674615 166065336 /nfs/dbraw/zinc/06/53/36/166065336.db2.gz WWRAVKUBQUCXMU-IVZJMYDKSA-N 0 0 158.197 0.263 40 0 ACABRN C/C=C/SC[C@H]([NH3+])C(=O)[O-] 59704678 166065860 /nfs/dbraw/zinc/06/58/60/166065860.db2.gz HYGGRRPFVXHQQW-HRJJCQLASA-N 0 0 161.226 0.665 40 0 biogenic,in-vitro ACABRN C/C=C/[C@H](O)[C@](C)(O)C(C)=O 5412884 166065963 /nfs/dbraw/zinc/06/59/63/166065963.db2.gz WWRAVKUBQUCXMU-ODAVYXMRSA-N 0 0 158.197 0.263 40 0 ACABRN C/C=C/[C@H]1OC[C@H](COC(C)=O)O1 4886753 166066535 /nfs/dbraw/zinc/06/65/35/166066535.db2.gz JDEAAVYNHCBLRU-FBFNWGNUSA-N 0 0 186.207 0.867 40 0 ACABRN C/C=C/[N+](=O)[O-] 21304285 166066684 /nfs/dbraw/zinc/06/66/84/166066684.db2.gz RIHXMHKNTLBIPJ-NSCUHMNNSA-N 0 0 87.078 0.797 40 0 ACABRN C/C=C\C=C/C(N)=O 4976360 166068143 /nfs/dbraw/zinc/06/81/43/166068143.db2.gz JPXCVMIARYLSGU-LDIADDGTSA-N 0 0 111.144 0.604 40 0 ACABRN C/C=C\C(=O)OC[C@H]1CO1 4974328 166068155 /nfs/dbraw/zinc/06/81/55/166068155.db2.gz CXAGJEAEALGNNB-VROIDLATSA-N 0 0 142.154 0.505 40 0 ACABRN C/C=C\C(=O)OC[C@@H]1CO1 4974327 166068216 /nfs/dbraw/zinc/06/82/16/166068216.db2.gz CXAGJEAEALGNNB-GFNSNHMOSA-N 0 0 142.154 0.505 40 0 ACABRN C/C=C\C=C\C(N)=O 15274135 166068242 /nfs/dbraw/zinc/06/82/42/166068242.db2.gz JPXCVMIARYLSGU-AWYLAFAOSA-N 0 0 111.144 0.604 40 0 ACABRN C/C=C\C=C(C(=O)OC)C(=O)OC 16929770 166068327 /nfs/dbraw/zinc/06/83/27/166068327.db2.gz LPOZQNLOUFXDEB-PLNGDYQASA-N 0 0 184.191 0.835 40 0 ACABRN C/C=C\[C@H](O)C(=O)OCC 17146708 166068967 /nfs/dbraw/zinc/06/89/67/166068967.db2.gz OOKBAXPMOCTNAM-LMXCLXGDSA-N 0 0 144.170 0.487 40 0 ACABRN C/C=C\[C@H](C)O 13549968 166069104 /nfs/dbraw/zinc/06/91/04/166069104.db2.gz GJYMQFMQRRNLCY-XUELKZDXSA-N 0 0 86.134 0.943 40 0 ACABRN C/C=C\[C@H]1OC[C@H](COC(C)=O)O1 104044229 166069471 /nfs/dbraw/zinc/06/94/71/166069471.db2.gz JDEAAVYNHCBLRU-HIYAPSCVSA-N 0 0 186.207 0.867 40 0 ACABRN C/C=C\[C@H](O)[C@](C)(O)C(C)=O 4945969 166070134 /nfs/dbraw/zinc/07/01/34/166070134.db2.gz WWRAVKUBQUCXMU-GBSWACPJSA-N 0 0 158.197 0.263 40 0 ACABRN C/C=C\[C@@H]1OC[C@H](COC(C)=O)O1 8616187 166070715 /nfs/dbraw/zinc/07/07/15/166070715.db2.gz JDEAAVYNHCBLRU-HNRDENNGSA-N 0 0 186.207 0.867 40 0 ACABRN C/N=c1/ccccn1C 19143263 166071795 /nfs/dbraw/zinc/07/17/95/166071795.db2.gz YTIQFTPTAXWDTB-FPLPWBNLSA-N 0 0 122.171 0.556 40 0 ACABRN C12C3C4C1C1C2C3C41 11024000 166072211 /nfs/dbraw/zinc/07/22/11/166072211.db2.gz TXWRERCHRDBNLG-UHFFFAOYSA-N 0 0 104.152 0.984 40 0 in-vitro ACABRN C1=CC=C=c2ccccc2=1 329788194 166074591 /nfs/dbraw/zinc/07/45/91/166074591.db2.gz XCIANHJYPFJDTR-UHFFFAOYSA-N 0 0 126.158 0.571 40 0 ACABRN C1=CC2=NC=NCC2=N1 45787351 166074933 /nfs/dbraw/zinc/07/49/33/166074933.db2.gz CNHKVYWNPVZYDW-UHFFFAOYSA-N 0 0 119.127 0.438 40 0 ACABRN C1=COCN1 2569288 166077589 /nfs/dbraw/zinc/07/75/89/166077589.db2.gz ZABMHLDQFJHDSC-UHFFFAOYSA-N 0 0 71.079 0.035 40 0 ACABRN C1=NCCO1 1846598 166080640 /nfs/dbraw/zinc/08/06/40/166080640.db2.gz IMSODMZESSGVBE-UHFFFAOYSA-N 0 0 71.079 0.045 40 0 in-vitro ACABRN c1ncc2c[nH]cc2n1 100192986 166081543 /nfs/dbraw/zinc/08/15/43/166081543.db2.gz OZIBMBKWHGMUQL-UHFFFAOYSA-N 0 0 119.127 0.409 40 0 ACABRN C1CC(n2nnc3c2CCNC3)C1 96509814 166085387 /nfs/dbraw/zinc/08/53/87/166085387.db2.gz MRYSVOOQOZVNHV-UHFFFAOYSA-N 0 0 178.239 0.649 40 0 ACABRN C1CCCN(NC2=NCCO2)CC1 1639074 166089740 /nfs/dbraw/zinc/08/97/40/166089740.db2.gz BVSANVACGHQFRV-UHFFFAOYSA-N 0 0 183.255 0.753 40 0 ACABRN C1CCC2(CC1)NN2 19169037 166090040 /nfs/dbraw/zinc/09/00/40/166090040.db2.gz LYDKTPRIAYMOIB-UHFFFAOYSA-N 0 0 112.176 0.755 40 0 ACABRN C1CN2CCC1CN2 19170151 166095845 /nfs/dbraw/zinc/09/58/45/166095845.db2.gz QVCUKHQDEZNNOC-UHFFFAOYSA-N 0 0 112.176 0.217 40 0 ACABRN C1COC2(OC1)OCCCO2 1733337 166101117 /nfs/dbraw/zinc/10/11/17/166101117.db2.gz PCEBNPHEKQSKKT-UHFFFAOYSA-N 0 0 160.169 0.472 40 0 ACABRN C1C[C@@H]2CNO[C@@H]2C1 96526782 166103297 /nfs/dbraw/zinc/10/32/97/166103297.db2.gz OZYYDDJMGFFTGA-PHDIDXHHSA-N 0 0 113.160 0.690 40 0 ACABRN C1CSC(N2CCOCC2)=N1 1589989 166103497 /nfs/dbraw/zinc/10/34/97/166103497.db2.gz DSGRXQURCNJNBJ-UHFFFAOYSA-N 0 0 172.253 0.421 40 0 ACABRN C1CSCO1 5191148 166103556 /nfs/dbraw/zinc/10/35/56/166103556.db2.gz WJJSZTJGFCFNKI-UHFFFAOYSA-N 0 0 90.147 0.707 40 0 ACABRN C1C[C@@H]2N=C3OCC[C@H]3N=C2O1 12402965 166105330 /nfs/dbraw/zinc/10/53/30/166105330.db2.gz DLSGGUJDFDEIIQ-OLQVQODUSA-N 0 0 166.180 0.375 40 0 ACABRN C1C[C@@H]2ONC[C@H]2C1 96526787 166107245 /nfs/dbraw/zinc/10/72/45/166107245.db2.gz OZYYDDJMGFFTGA-RITPCOANSA-N 0 0 113.160 0.690 40 0 ACABRN C1C[C@@H]2N=C3OCC[C@@H]3N=C2O1 1656250 166107284 /nfs/dbraw/zinc/10/72/84/166107284.db2.gz DLSGGUJDFDEIIQ-WDSKDSINSA-N 0 0 166.180 0.375 40 0 ACABRN C1C[C@H]2CNO[C@H]2C1 96526788 166108731 /nfs/dbraw/zinc/10/87/31/166108731.db2.gz OZYYDDJMGFFTGA-WDSKDSINSA-N 0 0 113.160 0.690 40 0 ACABRN C1C[C@H]2CNO[C@@H]2C1 96526785 166108734 /nfs/dbraw/zinc/10/87/34/166108734.db2.gz OZYYDDJMGFFTGA-NTSWFWBYSA-N 0 0 113.160 0.690 40 0 ACABRN C1OC2CC1CO2 2022782 166108745 /nfs/dbraw/zinc/10/87/45/166108745.db2.gz ZDZNVLCENAFWPD-UHFFFAOYSA-N 0 0 100.117 0.379 40 0 ACABRN C1OCN2CSC[C@H]12 31749877 166109036 /nfs/dbraw/zinc/10/90/36/166109036.db2.gz NIWQNVNAIJTMCP-YFKPBYRVSA-N 0 0 131.200 0.349 40 0 ACABRN C1C[C@H]2N=C3OCC[C@H]3N=C2O1 1656253 166109157 /nfs/dbraw/zinc/10/91/57/166109157.db2.gz DLSGGUJDFDEIIQ-PHDIDXHHSA-N 0 0 166.180 0.375 40 0 ACABRN C1OCN2CSC[C@@H]12 31749873 166109179 /nfs/dbraw/zinc/10/91/79/166109179.db2.gz NIWQNVNAIJTMCP-RXMQYKEDSA-N 0 0 131.200 0.349 40 0 ACABRN C1NCSCS1 13460492 166109721 /nfs/dbraw/zinc/10/97/21/166109721.db2.gz MXVVJAPMTOADGU-UHFFFAOYSA-N 0 0 121.230 0.929 40 0 ACABRN C1Cc2c(nnn2C2CC2)CN1 85343074 166109892 /nfs/dbraw/zinc/10/98/92/166109892.db2.gz OYTMVYQKEXTFGJ-UHFFFAOYSA-N 0 0 164.212 0.259 40 0 ACABRN C=C(OC)OC 2528348 166138516 /nfs/dbraw/zinc/13/85/16/166138516.db2.gz FJTRNRFAIZEJJJ-UHFFFAOYSA-N 0 0 88.106 0.750 40 0 ACABRN C=C(NC(C)=O)C1=CC(=O)O[C@@H](C)C1 26897212 166138911 /nfs/dbraw/zinc/13/89/11/166138911.db2.gz MOCMWNKZZKYGRX-LURJTMIESA-N 0 0 195.218 0.898 40 0 ACABRN C=C(NC(C)=O)C1=CC(=O)O[C@H](C)C1 26897210 166140014 /nfs/dbraw/zinc/14/00/14/166140014.db2.gz MOCMWNKZZKYGRX-ZCFIWIBFSA-N 0 0 195.218 0.898 40 0 ACABRN C=C(N)OC 100345831 166140377 /nfs/dbraw/zinc/14/03/77/166140377.db2.gz SNKZOVJZKMCXJU-UHFFFAOYSA-N 0 0 73.095 0.063 40 0 ACABRN C=C/C=C\C(=O)OC 31302444 166141440 /nfs/dbraw/zinc/14/14/40/166141440.db2.gz LJDLNNZTQJVBNJ-PLNGDYQASA-N 0 0 112.128 0.902 40 0 ACABRN C=C1C=CC(=O)O1 538242 166143585 /nfs/dbraw/zinc/14/35/85/166143585.db2.gz RNYZJZKPGHQTJR-UHFFFAOYSA-N 0 0 96.085 0.613 40 0 in-man,metabolite ACABRN C=C=CN1CCOC1=O 39073851 166152311 /nfs/dbraw/zinc/15/23/11/166152311.db2.gz CZSZJMQGRCDCLT-UHFFFAOYSA-N 0 0 125.127 0.737 40 0 ACABRN C=C=Cn1cnc2c(N)ncnc21 3843069 166152553 /nfs/dbraw/zinc/15/25/53/166152553.db2.gz BGLVIXKCDJHLGS-UHFFFAOYSA-N 0 0 173.179 0.664 40 0 ACABRN C=CC(=O)N1CC[C@]2(CCOC2)C1 96051060 166153931 /nfs/dbraw/zinc/15/39/31/166153931.db2.gz JDFKDSOFTPPICL-JTQLQIEISA-N 0 0 181.235 0.811 40 0 ACABRN C=CC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 96054544 166154043 /nfs/dbraw/zinc/15/40/43/166154043.db2.gz RRAADVDXBUHWEA-YIZRAAEISA-N 0 0 181.235 0.402 40 0 ACABRN C=CC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 96054545 166154742 /nfs/dbraw/zinc/15/47/42/166154742.db2.gz RRAADVDXBUHWEA-DJLDLDEBSA-N 0 0 181.235 0.402 40 0 ACABRN C=CC(=O)N1CC[C@@]2(CCOC2)C1 96051061 166155038 /nfs/dbraw/zinc/15/50/38/166155038.db2.gz JDFKDSOFTPPICL-SNVBAGLBSA-N 0 0 181.235 0.811 40 0 ACABRN C=CC(=O)N(CO)C(C)(C)CC(C)=O 2508206 166155120 /nfs/dbraw/zinc/15/51/20/166155120.db2.gz WNUPGDZWJCHVAF-UHFFFAOYSA-N 0 0 199.250 0.709 40 0 ACABRN C=CC(=O)NCCc1c[nH]cn1 34493454 166157749 /nfs/dbraw/zinc/15/77/49/166157749.db2.gz PDNUJRVEYKRJFO-UHFFFAOYSA-N 0 0 165.196 0.254 40 0 in-vitro ACABRN C=CC(=O)OCC(F)F 72265746 166158267 /nfs/dbraw/zinc/15/82/67/166158267.db2.gz RQHBMXNWRDDZQR-UHFFFAOYSA-N 0 0 136.097 0.981 40 0 ACABRN C=CC(=O)OCCOCC 1586643 166158752 /nfs/dbraw/zinc/15/87/52/166158752.db2.gz FWWXYLGCHHIKNY-UHFFFAOYSA-N 0 0 144.170 0.752 40 0 ACABRN C=CC(=O)OCCF 2584299 166159543 /nfs/dbraw/zinc/15/95/43/166159543.db2.gz DUCAVBJYSSNCJG-UHFFFAOYSA-N 0 0 118.107 0.685 40 0 ACABRN C=CC(=O)OCCOCCOC 1598488 166159577 /nfs/dbraw/zinc/15/95/77/166159577.db2.gz HZMXJTJBSWOCQB-UHFFFAOYSA-N 0 0 174.196 0.379 40 0 ACABRN C=CC(=O)OCCN1CCOCC1 31319453 166159665 /nfs/dbraw/zinc/15/96/65/166159665.db2.gz HWNIMFWVBMOWHI-UHFFFAOYSA-N 0 0 185.223 0.048 40 0 ACABRN C=CC(=O)OCCCOC(=O)C=C 1849728 166159719 /nfs/dbraw/zinc/15/97/19/166159719.db2.gz GFLJTEHFZZNCTR-UHFFFAOYSA-N 0 0 184.191 0.835 40 0 ACABRN C=CC1=CSNN1 1624249 166161307 /nfs/dbraw/zinc/16/13/07/166161307.db2.gz OCFITHDNYNRQPC-UHFFFAOYSA-N 0 0 114.173 0.770 40 0 ACABRN C1=Nc2nonc2N=NC1 3204866 166082116 /nfs/dbraw/zinc/08/21/16/166082116.db2.gz VFYMBJYQAPOWNL-UHFFFAOYSA-N 0 0 137.102 0.183 40 0 ACABRN C=COC 95793384 166209843 /nfs/dbraw/zinc/20/98/43/166209843.db2.gz XJRBAMWJDBPFIM-UHFFFAOYSA-N 0 0 58.080 0.776 40 0 ACABRN C=COC(=O)CCN1CC1 1675238 166209849 /nfs/dbraw/zinc/20/98/49/166209849.db2.gz DOHNQQJTQUJGEE-UHFFFAOYSA-N 0 0 141.170 0.379 40 0 ACABRN C=CN1C(=O)CCC1=O 1596359 166210370 /nfs/dbraw/zinc/21/03/70/166210370.db2.gz VOCDJQSAMZARGX-UHFFFAOYSA-N 0 0 125.127 0.279 40 0 ACABRN C=CN(C)S(C)(=O)=O 1713094 166210641 /nfs/dbraw/zinc/21/06/41/166210641.db2.gz WZQIQDXPJLYRCF-UHFFFAOYSA-N 0 0 135.188 0.021 40 0 ACABRN C=CN1CCOC1=O 5048437 166210765 /nfs/dbraw/zinc/21/07/65/166210765.db2.gz VUEZBQJWLDBIDE-UHFFFAOYSA-N 0 0 113.116 0.582 40 0 ACABRN C=CN1CC[C@@H](C(C)=O)C1=O 6658290 166210964 /nfs/dbraw/zinc/21/09/64/166210964.db2.gz LHPVGCKCIBTAKD-ZETCQYMHSA-N 0 0 153.181 0.567 40 0 in-vitro ACABRN C=CN1CC[C@H](C(C)=O)C1=O 6658291 166210980 /nfs/dbraw/zinc/21/09/80/166210980.db2.gz LHPVGCKCIBTAKD-SSDOTTSWSA-N 0 0 153.181 0.567 40 0 in-vitro ACABRN C=COC(=O)N(C)C 1679308 166210989 /nfs/dbraw/zinc/21/09/89/166210989.db2.gz ALLOWGSQGHGDPE-UHFFFAOYSA-N 0 0 115.132 0.828 40 0 ACABRN C=CS(=O)(=O)c1cnoc1 96524228 166211361 /nfs/dbraw/zinc/21/13/61/166211361.db2.gz WWASLGWGSVUDIY-UHFFFAOYSA-N 0 0 159.166 0.592 40 0 ACABRN C=COCCCO 5377559 166211948 /nfs/dbraw/zinc/21/19/48/166211948.db2.gz OJXVWULQHYTXRF-UHFFFAOYSA-N 0 0 102.133 0.529 40 0 ACABRN C=CS(=O)(=O)c1cnn(C)c1C 96524233 166212014 /nfs/dbraw/zinc/21/20/14/166212014.db2.gz XUKNXZPXRZTBHH-UHFFFAOYSA-N 0 0 186.236 0.646 40 0 ACABRN C=CS(=O)(=O)c1cn(C)nc1C 96524234 166212052 /nfs/dbraw/zinc/21/20/52/166212052.db2.gz GWNNFTGZFQCMSV-UHFFFAOYSA-N 0 0 186.236 0.646 40 0 ACABRN C=COCCN1CCOCC1 31623690 166212088 /nfs/dbraw/zinc/21/20/88/166212088.db2.gz IDBJQYFOSQNXFQ-UHFFFAOYSA-N 0 0 157.213 0.479 40 0 ACABRN C=CS(=O)(=O)CCOC(C)=O 1614475 166212164 /nfs/dbraw/zinc/21/21/64/166212164.db2.gz QIZLPDQJPQVSPO-UHFFFAOYSA-N 0 0 178.209 0.108 40 0 ACABRN C=CS(=O)(=O)CCN(C)C 1737025 166212171 /nfs/dbraw/zinc/21/21/71/166212171.db2.gz SGPOFLCTPJPLAU-UHFFFAOYSA-N 0 0 163.242 0.106 40 0 ACABRN C=CS(=O)(=O)C1CC1 96524226 166212191 /nfs/dbraw/zinc/21/21/91/166212191.db2.gz PAWCXWDOQHHSFW-UHFFFAOYSA-N 0 0 132.184 0.707 40 0 ACABRN C=CS(=O)(=O)c1cnn(C)c1 96524232 166212242 /nfs/dbraw/zinc/21/22/42/166212242.db2.gz SXMALVYZEBAJOJ-UHFFFAOYSA-N 0 0 172.209 0.337 40 0 ACABRN C=Cc1ccc(S(N)(=O)=O)cc1 1720088 166222424 /nfs/dbraw/zinc/22/24/24/166222424.db2.gz GKGOIYMLPJJVQI-UHFFFAOYSA-N 0 0 183.232 0.977 40 0 ACABRN C=Cc1cnc(N)nc1 39052635 166224449 /nfs/dbraw/zinc/22/44/49/166224449.db2.gz LUYOMLHOURXTCL-UHFFFAOYSA-N 0 0 121.143 0.702 40 0 ACABRN C=Cc1ccccc1S(N)(=O)=O 39053973 166224586 /nfs/dbraw/zinc/22/45/86/166224586.db2.gz VCKYSUDRSZHWKR-UHFFFAOYSA-N 0 0 183.232 0.977 40 0 ACABRN CC(=N)S[C@@H]1CCS(=O)(=O)C1 217376265 166229898 /nfs/dbraw/zinc/22/98/98/166229898.db2.gz PPKGEBMPQLJCKF-ZCFIWIBFSA-N 0 0 193.293 0.904 40 0 ACABRN CC(=N)S[C@H]1CCS(=O)(=O)C1 217376340 166229977 /nfs/dbraw/zinc/22/99/77/166229977.db2.gz PPKGEBMPQLJCKF-LURJTMIESA-N 0 0 193.293 0.904 40 0 ACABRN CC(=N)N1N=C(C)C[C@@]1(C)O 5416571 166230012 /nfs/dbraw/zinc/23/00/12/166230012.db2.gz OZLGTAYUNAAMDF-SSDOTTSWSA-N 0 0 155.201 0.774 40 0 ACABRN CC(=N)N(C)C#N 35962149 166230257 /nfs/dbraw/zinc/23/02/57/166230257.db2.gz HPJZKYHLFXCFNU-UHFFFAOYSA-N 0 0 97.121 0.396 40 0 ACABRN CC(=N)N1N=C(C)C[C@]1(C)O 5416535 166231274 /nfs/dbraw/zinc/23/12/74/166231274.db2.gz OZLGTAYUNAAMDF-ZETCQYMHSA-N 0 0 155.201 0.774 40 0 ACABRN CC(=O)/N=c1\sccn1C 103140434 166233379 /nfs/dbraw/zinc/23/33/79/166233379.db2.gz BEEBLMFGNVVHCI-SREVYHEPSA-N 0 0 156.210 0.534 40 0 ACABRN CC(=O)/N=c1\ccc(C)cn1O 100799493 166234035 /nfs/dbraw/zinc/23/40/35/166234035.db2.gz AHNBLXDTBWDKDV-CMDGGOBGSA-N 0 0 166.180 0.481 40 0 ACABRN CC(=O)C12C3C4C5C3C1C5C42 39069760 166235375 /nfs/dbraw/zinc/23/53/75/166235375.db2.gz XZBJTTXCEKAVHY-UHFFFAOYSA-N 0 0 146.189 0.943 40 0 ACABRN CC(=O)C1COC1 82828789 166236752 /nfs/dbraw/zinc/23/67/52/166236752.db2.gz HQHMVIUGJYTFRA-UHFFFAOYSA-N 0 0 100.117 0.222 40 0 ACABRN CC(=O)C1=C[C@H](C(F)(F)F)NN1 217739098 166237037 /nfs/dbraw/zinc/23/70/37/166237037.db2.gz YACYDVAANKCTNE-RXMQYKEDSA-N 0 0 180.129 0.856 40 0 ACABRN CC(=O)C1=C[C@@H](C(F)(F)F)NN1 217739019 166237062 /nfs/dbraw/zinc/23/70/62/166237062.db2.gz YACYDVAANKCTNE-YFKPBYRVSA-N 0 0 180.129 0.856 40 0 ACABRN CC(=O)CC(=O)NCc1ccncc1 13281471 166238652 /nfs/dbraw/zinc/23/86/52/166238652.db2.gz WKCSWNRIZXNKJF-UHFFFAOYSA-N 0 0 192.218 0.677 40 0 ACABRN CC(=O)CC(=O)N1CCCC1=O 5202900 166239185 /nfs/dbraw/zinc/23/91/85/166239185.db2.gz QNXHIIPZNDHXHS-UHFFFAOYSA-N 0 0 169.180 0.115 40 0 ACABRN CC(=O)CC(=O)N1CCSCC1 37175128 166239200 /nfs/dbraw/zinc/23/92/00/166239200.db2.gz PPFZOUZLBDXHEL-UHFFFAOYSA-N 0 0 187.264 0.541 40 0 ACABRN CC(=O)CC(=O)Nc1cc(C)[nH]n1 16283455 166239427 /nfs/dbraw/zinc/23/94/27/166239427.db2.gz PGUWDUKWZJRATP-UHFFFAOYSA-N 0 0 181.195 0.636 40 0 ACABRN CC(=O)CC(=O)NCC(C)C 3163264 166239629 /nfs/dbraw/zinc/23/96/29/166239629.db2.gz YGMCNSNOHVPULE-UHFFFAOYSA-N 0 0 157.213 0.738 40 0 ACABRN CC(=O)CC(=O)N1CCCC1 154433 166239932 /nfs/dbraw/zinc/23/99/32/166239932.db2.gz GOHRQEHMWBECSS-UHFFFAOYSA-N 0 0 155.197 0.588 40 0 ACABRN CC(=O)CC(C)(C)NNC(N)=S 5431093 166240306 /nfs/dbraw/zinc/24/03/06/166240306.db2.gz INRGVPDCCIZXGI-UHFFFAOYSA-N 0 0 189.284 0.082 40 0 ACABRN CC(=O)CC1(C)OCCO1 141577138 166240590 /nfs/dbraw/zinc/24/05/90/166240590.db2.gz DDQPYUKJHWPIKR-UHFFFAOYSA-N 0 0 144.170 0.729 40 0 ACABRN CC(=O)CCN1CCN(C(C)=O)CC1 40571952 166241298 /nfs/dbraw/zinc/24/12/98/166241298.db2.gz ZNXCOBWUULALLI-UHFFFAOYSA-N 0 0 198.266 0.130 40 0 ACABRN CC(=O)CCN1CC1 1667845 166241482 /nfs/dbraw/zinc/24/14/82/166241482.db2.gz KSRUYBJHEPYPCD-UHFFFAOYSA-N 0 0 113.160 0.281 40 0 ACABRN CC(=O)CCSc1nnnn1C 5726087 166242020 /nfs/dbraw/zinc/24/20/20/166242020.db2.gz KIHZHJOZEVSMPL-UHFFFAOYSA-N 0 0 186.240 0.281 40 0 ACABRN CC(=O)CCn1ccnc1 5480858 166243343 /nfs/dbraw/zinc/24/33/43/166243343.db2.gz PWEPJVBKAXVQLX-UHFFFAOYSA-N 0 0 138.170 0.862 40 0 ACABRN CC(=O)CNC(=O)Nc1ccccn1 27516671 166244765 /nfs/dbraw/zinc/24/47/65/166244765.db2.gz KEJMGQFAMJYJHX-UHFFFAOYSA-N 0 0 193.206 0.792 40 0 ACABRN CC(=O)C[NH+]1CCC(C(=O)[O-])CC1 96516169 166245204 /nfs/dbraw/zinc/24/52/04/166245204.db2.gz KNWLXYWDZVFIJZ-UHFFFAOYSA-N 0 0 185.223 0.372 40 0 ACABRN CC(=O)COc1ccc(C(N)=O)cc1 39299138 166245892 /nfs/dbraw/zinc/24/58/92/166245892.db2.gz FYRCXAWNQIDLSG-UHFFFAOYSA-N 0 0 193.202 0.753 40 0 ACABRN CC(=O)C[C@]1(C)OC[C@H](CO)O1 5378017 166246915 /nfs/dbraw/zinc/24/69/15/166246915.db2.gz YJWHBQVFNVTVMM-JGVFFNPUSA-N 0 0 174.196 0.089 40 0 ACABRN CC(=O)C[C@]1(C)OC[C@@H](CO)O1 5378019 166247485 /nfs/dbraw/zinc/24/74/85/166247485.db2.gz YJWHBQVFNVTVMM-HTQZYQBOSA-N 0 0 174.196 0.089 40 0 ACABRN CC(=O)Cc1cncnc1 39052252 166249383 /nfs/dbraw/zinc/24/93/83/166249383.db2.gz PZVZIRMBIYZYDC-UHFFFAOYSA-N 0 0 136.154 0.608 40 0 ACABRN CC(=O)Cn1cc(C)ccc1=N 103834782 166249553 /nfs/dbraw/zinc/24/95/53/166249553.db2.gz BRCNTXFMWXQKPV-UHFFFAOYSA-N 0 0 164.208 0.865 40 0 ACABRN CC(=O)Cc1ccnnc1 39068706 166250600 /nfs/dbraw/zinc/25/06/00/166250600.db2.gz QAKHRNBJPCBSJB-UHFFFAOYSA-N 0 0 136.154 0.608 40 0 ACABRN CC(=O)N1C(=O)NC(=O)C12CCCC2 4705869 166253849 /nfs/dbraw/zinc/25/38/49/166253849.db2.gz ZKYOZCXGILTYOW-UHFFFAOYSA-N 0 0 196.206 0.398 40 0 ACABRN CC(=O)N/C(C)=C(/C)OC(C)=O 32098867 166254011 /nfs/dbraw/zinc/25/40/11/166254011.db2.gz FTNVVYBSJAYCDF-WAYWQWQTSA-N 0 0 171.196 0.937 40 0 ACABRN CC(=O)N/C(C)=C(\C)OC(C)=O 12648457 166254728 /nfs/dbraw/zinc/25/47/28/166254728.db2.gz FTNVVYBSJAYCDF-AATRIKPKSA-N 0 0 171.196 0.937 40 0 ACABRN CC(=O)N/C(C)=C1/CCOC1=O 5046401 166255779 /nfs/dbraw/zinc/25/57/79/166255779.db2.gz IEOGFZOSXGNVBI-ALCCZGGFSA-N 0 0 169.180 0.343 40 0 ACABRN CC(=O)N1CC(C(=O)NC(C)(C)C)C1 70841371 166256849 /nfs/dbraw/zinc/25/68/49/166256849.db2.gz ZFABDWJHCSUILY-UHFFFAOYSA-N 0 0 198.266 0.379 40 0 ACABRN CC(=O)N1CC(C)=CC1=O 157677 166257702 /nfs/dbraw/zinc/25/77/02/166257702.db2.gz AINPDQRRTXHBAY-UHFFFAOYSA-N 0 0 139.154 0.321 40 0 ACABRN CC(=O)N1CCCCNC1=S 1470803 166257839 /nfs/dbraw/zinc/25/78/39/166257839.db2.gz FISAHABEGQBNFB-UHFFFAOYSA-N 0 0 172.253 0.503 40 0 ACABRN CC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2 2382592 166258196 /nfs/dbraw/zinc/25/81/96/166258196.db2.gz ZUMZWQHPSXZHBQ-RQJHMYQMSA-N 0 0 151.165 0.320 40 0 ACABRN CC(=O)N1CC(C(=O)N2CCCC2)C1 70839364 166258366 /nfs/dbraw/zinc/25/83/66/166258366.db2.gz QAXFSPNRUFLBFW-UHFFFAOYSA-N 0 0 196.250 0.087 40 0 ACABRN CC(=O)N1CCC2(CC1)OCCO2 11638209 166258471 /nfs/dbraw/zinc/25/84/71/166258471.db2.gz JCOXNZIRVHDDAM-UHFFFAOYSA-N 0 0 185.223 0.372 40 0 ACABRN CC(=O)N1CC=CCC1 4962067 166258627 /nfs/dbraw/zinc/25/86/27/166258627.db2.gz FOGMZJSGTOBOIK-UHFFFAOYSA-N 0 0 125.171 0.795 40 0 ACABRN CC(=O)N1CCC(OCCO)CC1 34206821 166258691 /nfs/dbraw/zinc/25/86/91/166258691.db2.gz NJCJXKIBQLPVPM-UHFFFAOYSA-N 0 0 187.239 0.006 40 0 ACABRN CC(=O)N1CC(c2cc[nH]n2)C1 72381499 166258860 /nfs/dbraw/zinc/25/88/60/166258860.db2.gz YDYRXHOYJMJURM-UHFFFAOYSA-N 0 0 165.196 0.355 40 0 ACABRN CC(=O)N1CCC[C@@H]1COCCO 79390553 166260791 /nfs/dbraw/zinc/26/07/91/166260791.db2.gz NPCHZHHFDCJGJD-SECBINFHSA-N 0 0 187.239 0.006 40 0 ACABRN CC(=O)N1CCC[C@@H](OCCO)C1 79390562 166261023 /nfs/dbraw/zinc/26/10/23/166261023.db2.gz LZPHKVKBSKBUQC-SECBINFHSA-N 0 0 187.239 0.006 40 0 ACABRN CC(=O)N1CCC[C@H]1COCCO 79390556 166261869 /nfs/dbraw/zinc/26/18/69/166261869.db2.gz NPCHZHHFDCJGJD-VIFPVBQESA-N 0 0 187.239 0.006 40 0 ACABRN CC(=O)N1CCC[C@H](OCCO)C1 79390561 166262378 /nfs/dbraw/zinc/26/23/78/166262378.db2.gz LZPHKVKBSKBUQC-VIFPVBQESA-N 0 0 187.239 0.006 40 0 ACABRN CC(=O)N1CCN(C=S)CC1 1622764 166262471 /nfs/dbraw/zinc/26/24/71/166262471.db2.gz IYBAADNGQMARBG-UHFFFAOYSA-N 0 0 172.253 0.108 40 0 ACABRN CC(=O)N1CC[C@H](c2nnc(C)o2)C1 49170699 166262942 /nfs/dbraw/zinc/26/29/42/166262942.db2.gz KZTHDIPPSZXJSR-QMMMGPOBSA-N 0 0 195.222 0.714 40 0 biogenic,in-vitro ACABRN CC(=O)N1CCO[C@H](c2cc[nH]n2)C1 72381507 166263842 /nfs/dbraw/zinc/26/38/42/166263842.db2.gz CRIIXGVTJDPPHU-VIFPVBQESA-N 0 0 195.222 0.330 40 0 ACABRN CC(=O)N1CCSC1=O 3896997 166264102 /nfs/dbraw/zinc/26/41/02/166264102.db2.gz SFOSMNUQKPZHHC-UHFFFAOYSA-N 0 0 145.183 0.702 40 0 ACABRN CC(=O)N1CCO[C@@H](c2cc[nH]n2)C1 72381508 166264413 /nfs/dbraw/zinc/26/44/13/166264413.db2.gz CRIIXGVTJDPPHU-SECBINFHSA-N 0 0 195.222 0.330 40 0 ACABRN CC(=O)N1CCc2c(ccc[n+]2[O-])C1 26460217 166264650 /nfs/dbraw/zinc/26/46/50/166264650.db2.gz LWKFFBQDPGCFAX-UHFFFAOYSA-N 0 0 192.218 0.225 40 0 ACABRN CC(=O)N1Cc2c(N)ncnc2[C@H]1C 4823113 166265873 /nfs/dbraw/zinc/26/58/73/166265873.db2.gz NAXMEWWOVWHRTI-RXMQYKEDSA-N 0 0 192.222 0.482 40 0 ACABRN CC(=O)N1Cc2c(nc[nH]c2=O)[C@H]1C 17428940 166265884 /nfs/dbraw/zinc/26/58/84/166265884.db2.gz CYDGNUWTYRASNO-RXMQYKEDSA-N 0 0 193.206 0.193 40 0 ACABRN CC(=O)N1[C@@H](O)C[C@H](C)N1C(C)C 5358714 166265901 /nfs/dbraw/zinc/26/59/01/166265901.db2.gz KXMJYIWRTKKESC-CBAPKCEASA-N 0 0 186.255 0.571 40 0 ACABRN CC(=O)N1[C@@H](O)C[C@@H](C)N1C(C)C 5355753 166266516 /nfs/dbraw/zinc/26/65/16/166266516.db2.gz KXMJYIWRTKKESC-APPZFPTMSA-N 0 0 186.255 0.571 40 0 ACABRN CC(=O)N1Cc2c(N)ncnc2[C@@H]1C 1698242 166266960 /nfs/dbraw/zinc/26/69/60/166266960.db2.gz NAXMEWWOVWHRTI-YFKPBYRVSA-N 0 0 192.222 0.482 40 0 ACABRN CC(=O)N1CCc2ccncc21 45796458 166266974 /nfs/dbraw/zinc/26/69/74/166266974.db2.gz DTTPMZZIAGPXLB-UHFFFAOYSA-N 0 0 162.192 0.991 40 0 ACABRN CC(=O)N1Cc2cncnc2C1 1714910 166267330 /nfs/dbraw/zinc/26/73/30/166267330.db2.gz UCDDWBVLTFCBJN-UHFFFAOYSA-N 0 0 163.180 0.339 40 0 ACABRN CC(=O)N1Cc2c(nc[nH]c2=O)[C@@H]1C 17428936 166267582 /nfs/dbraw/zinc/26/75/82/166267582.db2.gz CYDGNUWTYRASNO-YFKPBYRVSA-N 0 0 193.206 0.193 40 0 ACABRN CC(=O)N1[C@H](O)C[C@H](C)N1C(C)C 5358823 166268055 /nfs/dbraw/zinc/26/80/55/166268055.db2.gz KXMJYIWRTKKESC-IONNQARKSA-N 0 0 186.255 0.571 40 0 ACABRN CC(=O)N1[C@H](O)C[C@@H](C)N1C(C)C 5355865 166268103 /nfs/dbraw/zinc/26/81/03/166268103.db2.gz KXMJYIWRTKKESC-VXNVDRBHSA-N 0 0 186.255 0.571 40 0 ACABRN CC(=O)NCC(=O)CC(C)C 72206817 166268203 /nfs/dbraw/zinc/26/82/03/166268203.db2.gz AXYYWLPSUKTESB-UHFFFAOYSA-N 0 0 157.213 0.738 40 0 ACABRN CC(=O)NCC(=O)C(C)C 72206829 166268325 /nfs/dbraw/zinc/26/83/25/166268325.db2.gz PEDOCCNHANAHSH-UHFFFAOYSA-N 0 0 143.186 0.348 40 0 ACABRN CC(=O)NC1=CC(=C[N+](=O)[O-])CC1=O 1657233 166268560 /nfs/dbraw/zinc/26/85/60/166268560.db2.gz MJNTZPCIKLJIBU-XQRVVYSFSA-N 0 0 196.162 0.623 40 0 ACABRN CC(=O)NC(C)(C)COC(C)=O 1695292 166268829 /nfs/dbraw/zinc/26/88/29/166268829.db2.gz RRVVCAFZXTVOEE-UHFFFAOYSA-N 0 0 173.212 0.464 40 0 ACABRN CC(=O)NC(=S)NC1CCCC1 14257519 166268894 /nfs/dbraw/zinc/26/88/94/166268894.db2.gz YVFZZHPXQPVUKB-UHFFFAOYSA-N 0 0 186.280 0.940 40 0 ACABRN CC(=O)NC(C(N)=O)=C(Cl)Cl 3164818 166269021 /nfs/dbraw/zinc/26/90/21/166269021.db2.gz YEPPELLFKGHWFY-UHFFFAOYSA-N 0 0 197.021 0.255 40 0 ACABRN CC(=O)NC(=S)Nc1cccnc1 21596526 166269227 /nfs/dbraw/zinc/26/92/27/166269227.db2.gz FGZMHYWBXTWEGE-UHFFFAOYSA-N 0 0 195.247 0.915 40 0 ACABRN CC(=O)NC1=CC(=C[N+](=O)[O-])CC1=O 31669903 166269820 /nfs/dbraw/zinc/26/98/20/166269820.db2.gz MJNTZPCIKLJIBU-GQCTYLIASA-N 0 0 196.162 0.623 40 0 ACABRN CC(=O)NCC(=O)C(C)(C)C 72206834 166269976 /nfs/dbraw/zinc/26/99/76/166269976.db2.gz AHGFYSGHLCNODL-UHFFFAOYSA-N 0 0 157.213 0.738 40 0 ACABRN CC(=O)NC(=S)Nc1ccccn1 21596525 166270054 /nfs/dbraw/zinc/27/00/54/166270054.db2.gz YSZDTURRQZJPRI-UHFFFAOYSA-N 0 0 195.247 0.915 40 0 ACABRN CC(=O)NC(=O)c1ccccc1 1760644 166270061 /nfs/dbraw/zinc/27/00/61/166270061.db2.gz KGGRQKDGRGUWAT-UHFFFAOYSA-N 0 0 163.176 0.963 40 0 ACABRN CC(=O)NCC(=O)C1CC1 72206820 166270121 /nfs/dbraw/zinc/27/01/21/166270121.db2.gz SUUWTKSIXHIMTP-UHFFFAOYSA-N 0 0 141.170 0.102 40 0 ACABRN CC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 15809966 166270136 /nfs/dbraw/zinc/27/01/36/166270136.db2.gz RKTPOXAAOHCGDQ-OCAPTIKFSA-N 0 0 167.208 0.729 40 0 ACABRN CC(=O)NC1CCC(NC(C)=O)CC1 1592637 166270376 /nfs/dbraw/zinc/27/03/76/166270376.db2.gz TVILGUBKPIUIFC-UHFFFAOYSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)NCCCCCCO 39248576 166272063 /nfs/dbraw/zinc/27/20/63/166272063.db2.gz VJPODIJDERZHMG-UHFFFAOYSA-N 0 0 159.229 0.675 40 0 ACABRN CC(=O)NCCCn1ccnc1 5900001 166272443 /nfs/dbraw/zinc/27/24/43/166272443.db2.gz WROYMNFAZWHLSZ-UHFFFAOYSA-N 0 0 167.212 0.409 40 0 ACABRN CC(=O)NCCCOC(C)C 1600948 166272897 /nfs/dbraw/zinc/27/28/97/166272897.db2.gz CMFNQJVHECZOFO-UHFFFAOYSA-N 0 0 159.229 0.938 40 0 ACABRN CC(=O)NCC1CCN(C(C)=O)CC1 1674038 166272941 /nfs/dbraw/zinc/27/29/41/166272941.db2.gz WHVWPKKJFWEMSM-UHFFFAOYSA-N 0 0 198.266 0.381 40 0 ACABRN CC(=O)NCCn1cccn1 32611428 166274364 /nfs/dbraw/zinc/27/43/64/166274364.db2.gz KLWXRYXORYVCDL-UHFFFAOYSA-N 0 0 153.185 0.019 40 0 ACABRN CC(=O)NCc1ccc(N)cn1 44831855 166275083 /nfs/dbraw/zinc/27/50/83/166275083.db2.gz PUVXIRSGVUOXFQ-UHFFFAOYSA-N 0 0 165.196 0.300 40 0 ACABRN CC(=O)NCCSC(C)=O 2039593 166275423 /nfs/dbraw/zinc/27/54/23/166275423.db2.gz UZLRPNHVKXCOHS-UHFFFAOYSA-N 0 0 161.226 0.402 40 0 ACABRN CC(=O)NCCOc1ccccc1N 33421311 166275567 /nfs/dbraw/zinc/27/55/67/166275567.db2.gz YXYNHHPKUWILNC-UHFFFAOYSA-N 0 0 194.234 0.784 40 0 ACABRN CC(=O)NCCc1ccoc1 90607364 166275631 /nfs/dbraw/zinc/27/56/31/166275631.db2.gz JPKHQPDCUDTKNM-UHFFFAOYSA-N 0 0 153.181 0.958 40 0 ACABRN CC(=O)NCCc1cc(C)n(C)n1 253399645 166276305 /nfs/dbraw/zinc/27/63/05/166276305.db2.gz JSXYVMZAGWXGDW-UHFFFAOYSA-N 0 0 181.239 0.407 40 0 ACABRN CC(=O)NCc1cccc(N)n1 44831849 166277291 /nfs/dbraw/zinc/27/72/91/166277291.db2.gz HQSWCZDDQGJJPF-UHFFFAOYSA-N 0 0 165.196 0.300 40 0 ACABRN CC(=O)NCc1nc(C)c(C)[nH]1 72221340 166277396 /nfs/dbraw/zinc/27/73/96/166277396.db2.gz NHXAWSTZJGTHQN-UHFFFAOYSA-N 0 0 167.212 0.663 40 0 ACABRN CC(=O)N[C@@H](C)C(C)(C)O 6425753 166277511 /nfs/dbraw/zinc/27/75/11/166277511.db2.gz FQLQIZDLBHPWGH-YFKPBYRVSA-N 0 0 145.202 0.282 40 0 ACABRN CC(=O)NCl 5196973 166277591 /nfs/dbraw/zinc/27/75/91/166277591.db2.gz HSPSCWZIJWKZKD-UHFFFAOYSA-N 0 0 93.513 0.276 40 0 ACABRN CC(=O)N[C@@H](C(C)=O)C(C)C 39210035 166277778 /nfs/dbraw/zinc/27/77/78/166277778.db2.gz XGCMPDWANHAGBK-MRVPVSSYSA-N 0 0 157.213 0.736 40 0 ACABRN CC(=O)NCc1nccc(C)n1 72206905 166278574 /nfs/dbraw/zinc/27/85/74/166278574.db2.gz WHKPNLZKFSUVNL-UHFFFAOYSA-N 0 0 165.196 0.421 40 0 ACABRN CC(=O)N[C@@H](C)c1cnn(C)c1 32611691 166278636 /nfs/dbraw/zinc/27/86/36/166278636.db2.gz ONZFLNOBRWOCOV-LURJTMIESA-N 0 0 167.212 0.617 40 0 ACABRN CC(=O)N[C@@H]1CCC[C@@H](NC(C)=O)C1 1685007 166280407 /nfs/dbraw/zinc/28/04/07/166280407.db2.gz SIJKWVBXFDJWOY-NXEZZACHSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)N[C@@H]1C=C[C@H](COC(C)=O)C1 38482260 166280730 /nfs/dbraw/zinc/28/07/30/166280730.db2.gz NUVGPCPCBFRPHQ-VHSXEESVSA-N 0 0 197.234 0.630 40 0 in-vitro ACABRN CC(=O)N[C@@H]1c2ccccc2C[C@H]1O 42189478 166280804 /nfs/dbraw/zinc/28/08/04/166280804.db2.gz XDFQDTUZWKSCIR-GHMZBOCLSA-N 0 0 191.230 0.781 40 0 ACABRN CC(=O)N[C@H]1CC[C@H](O)CC1 100004295 166281077 /nfs/dbraw/zinc/28/10/77/166281077.db2.gz HWAFCRWGGRVEQL-OCAPTIKFSA-N 0 0 157.213 0.426 40 0 in-vitro ACABRN CC(=O)N[C@@H]1Cc2ccc(N)cc2C1 26895604 166281104 /nfs/dbraw/zinc/28/11/04/166281104.db2.gz IBQMBDAOKKRUDX-LLVKDONJSA-N 0 0 190.246 0.872 40 0 ACABRN CC(=O)N[C@@H](CO)Cc1ccccc1 12030920 166281205 /nfs/dbraw/zinc/28/12/05/166281205.db2.gz OKDZNDUPIRUYLF-LLVKDONJSA-N 0 0 193.246 0.726 40 0 biogenic,in-vitro ACABRN CC(=O)N[C@H](C)C(C)(C)O 5064355 166281605 /nfs/dbraw/zinc/28/16/05/166281605.db2.gz FQLQIZDLBHPWGH-RXMQYKEDSA-N 0 0 145.202 0.282 40 0 ACABRN CC(=O)N[C@H]1CCC[C@@H](NC(C)=O)C1 12495142 166281630 /nfs/dbraw/zinc/28/16/30/166281630.db2.gz SIJKWVBXFDJWOY-AOOOYVTPSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)N[C@H](C(C)=O)C(C)C 39210034 166282188 /nfs/dbraw/zinc/28/21/88/166282188.db2.gz XGCMPDWANHAGBK-QMMMGPOBSA-N 0 0 157.213 0.736 40 0 ACABRN CC(=O)N[C@H]1CCC[C@H](NC(C)=O)C1 4722709 166282351 /nfs/dbraw/zinc/28/23/51/166282351.db2.gz SIJKWVBXFDJWOY-UWVGGRQHSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)N[C@H](C)c1cnn(C)c1 32611690 166282613 /nfs/dbraw/zinc/28/26/13/166282613.db2.gz ONZFLNOBRWOCOV-ZCFIWIBFSA-N 0 0 167.212 0.617 40 0 ACABRN CC(=O)N[C@H]1CCCC[C@H]1NC(C)=O 12402984 166282841 /nfs/dbraw/zinc/28/28/41/166282841.db2.gz MZYLAHHTXWRMOL-AOOOYVTPSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)N[C@H]1CCCC[C@@H]1NC(C)=O 1685005 166283184 /nfs/dbraw/zinc/28/31/84/166283184.db2.gz MZYLAHHTXWRMOL-UWVGGRQHSA-N 0 0 198.266 0.570 40 0 ACABRN CC(=O)N[C@H]1Cc2ccc(N)cc2C1 26895607 166283487 /nfs/dbraw/zinc/28/34/87/166283487.db2.gz IBQMBDAOKKRUDX-NSHDSACASA-N 0 0 190.246 0.872 40 0 ACABRN CC(=O)N[C@H]1c2ccccc2C[C@H]1O 42189480 166283750 /nfs/dbraw/zinc/28/37/50/166283750.db2.gz XDFQDTUZWKSCIR-MNOVXSKESA-N 0 0 191.230 0.781 40 0 in-vitro ACABRN CC(=O)Nc1ccc(C(N)=O)cc1 3165696 166284051 /nfs/dbraw/zinc/28/40/51/166284051.db2.gz XVVYSVVBPMJRAB-UHFFFAOYSA-N 0 0 178.191 0.744 40 0 ACABRN CC(=O)Nc1ccc(N)cc1N 393865 166284406 /nfs/dbraw/zinc/28/44/06/166284406.db2.gz XLXOPVQPBPLVHP-UHFFFAOYSA-N 0 0 165.196 0.809 40 0 in-vitro ACABRN CC(=O)Nc1ccc(O)c(=O)cc1 1760623 166284455 /nfs/dbraw/zinc/28/44/55/166284455.db2.gz DFWMIJWOCIQGSI-UHFFFAOYSA-N 0 0 179.175 0.711 40 0 ACABRN CC(=O)Nc1ccc(NN)cc1 2581651 166284488 /nfs/dbraw/zinc/28/44/88/166284488.db2.gz IGCOGQZYAPWSGX-UHFFFAOYSA-N 0 0 165.196 0.931 40 0 in-vitro ACABRN CC(=O)Nc1ccc(Cl)n[n+]1[O-] 330895 166284611 /nfs/dbraw/zinc/28/46/11/166284611.db2.gz RWTKAUPGRGKUCR-UHFFFAOYSA-N 0 0 187.586 0.327 40 0 ACABRN CC(=O)Nc1nc(CON)cs1 1713189 166284992 /nfs/dbraw/zinc/28/49/92/166284992.db2.gz AZZGVDYNIZLPTI-UHFFFAOYSA-N 0 0 187.224 0.492 40 0 ACABRN CC(=O)Nc1nnccc1C 90399303 166285007 /nfs/dbraw/zinc/28/50/07/166285007.db2.gz UETUVCBXLMHOFG-UHFFFAOYSA-N 0 0 151.169 0.743 40 0 ACABRN CC(=O)Nn1c(N)nc2ccccc21 17105647 166285097 /nfs/dbraw/zinc/28/50/97/166285097.db2.gz RKIXMFOASYORSF-UHFFFAOYSA-N 0 0 190.206 0.709 40 0 ACABRN CC(=O)Nc1[nH]c(=O)ncc1F 1606753 166285147 /nfs/dbraw/zinc/28/51/47/166285147.db2.gz QVYCPSLFHSYJLC-UHFFFAOYSA-N 0 0 171.131 0.280 40 0 ACABRN CC(=O)Nc1nc2[nH]ccc2c(=O)[nH]1 8627807 166285247 /nfs/dbraw/zinc/28/52/47/166285247.db2.gz NJGZQPCFKATHHP-UHFFFAOYSA-N 0 0 192.178 0.210 40 0 ACABRN CC(=O)Nc1ccnc(NC(C)=O)n1 330450 166285268 /nfs/dbraw/zinc/28/52/68/166285268.db2.gz LBRRCSSGFVOXFY-UHFFFAOYSA-N 0 0 194.194 0.393 40 0 ACABRN CC(=O)Nc1nc(N)nc(Cl)n1 5160973 166285445 /nfs/dbraw/zinc/28/54/45/166285445.db2.gz JZDAHZAVLYDAFN-UHFFFAOYSA-N 0 0 187.590 0.066 40 0 in-vitro ACABRN CC(=O)Nc1cnn([C@H]2CCOC2)c1 96123033 166285587 /nfs/dbraw/zinc/28/55/87/166285587.db2.gz BNOJWDIUDBRGNO-VIFPVBQESA-N 0 0 195.222 0.803 40 0 ACABRN CC(=O)Nc1nccn1C 39256385 166285696 /nfs/dbraw/zinc/28/56/96/166285696.db2.gz NMYKGHMKDUKGOS-UHFFFAOYSA-N 0 0 139.158 0.379 40 0 ACABRN CC(=O)Nc1nc(C(N)=O)cs1 1752252 166285781 /nfs/dbraw/zinc/28/57/81/166285781.db2.gz SYOFWVKISOBNRB-UHFFFAOYSA-N 0 0 185.208 0.200 40 0 ACABRN CC(=O)Nc1cccnc1NC(C)=O 5481089 166285934 /nfs/dbraw/zinc/28/59/34/166285934.db2.gz HOEIOZGEUHBOGH-UHFFFAOYSA-N 0 0 193.206 0.998 40 0 ACABRN CC(=O)Nc1nc(C)nn1C(C)=O 5423548 166285989 /nfs/dbraw/zinc/28/59/89/166285989.db2.gz NOQHFCRRXFVYSF-UHFFFAOYSA-N 0 0 182.183 0.205 40 0 ACABRN CC(=O)Nc1nnc2n1CCS2 8600485 166286344 /nfs/dbraw/zinc/28/63/44/166286344.db2.gz KSBBJKNYPGSRAM-UHFFFAOYSA-N 0 0 184.224 0.342 40 0 ACABRN CC(=O)Nc1nnc(C)o1 1723329 166286505 /nfs/dbraw/zinc/28/65/05/166286505.db2.gz FMYGZTYBSSBVDI-UHFFFAOYSA-N 0 0 141.130 0.336 40 0 ACABRN CC(=O)Nc1ncccc1OC(C)=O 92890 166286634 /nfs/dbraw/zinc/28/66/34/166286634.db2.gz IDZIZSUOFZCQBI-UHFFFAOYSA-N 0 0 194.190 0.965 40 0 ACABRN CC(=O)Nc1ncnc2n[nH]cc12 3852577 166286749 /nfs/dbraw/zinc/28/67/49/166286749.db2.gz YAAAVFTWGQQWSE-UHFFFAOYSA-N 0 0 177.167 0.311 40 0 ACABRN CC(=O)Nc1cnn([C@@H]2CCOC2)c1 96123032 166286771 /nfs/dbraw/zinc/28/67/71/166286771.db2.gz BNOJWDIUDBRGNO-SECBINFHSA-N 0 0 195.222 0.803 40 0 ACABRN CC(=O)Nc1cnoc1C 22000925 166286870 /nfs/dbraw/zinc/28/68/70/166286870.db2.gz FGLLXHJCGHJSFS-UHFFFAOYSA-N 0 0 140.142 0.941 40 0 ACABRN CC(=O)Nc1cnccn1 330927 166287096 /nfs/dbraw/zinc/28/70/96/166287096.db2.gz UIXUTANILAAITF-UHFFFAOYSA-N 0 0 137.142 0.435 40 0 ACABRN CC(=O)O/C=C/COC(C)=O 1733898 166287573 /nfs/dbraw/zinc/28/75/73/166287573.db2.gz BAKOKAVZDCFZIH-ONEGZZNKSA-N 0 0 158.153 0.626 40 0 ACABRN CC(=O)O/C=C\COC(C)=O 4683084 166287617 /nfs/dbraw/zinc/28/76/17/166287617.db2.gz BAKOKAVZDCFZIH-ARJAWSKDSA-N 0 0 158.153 0.626 40 0 ACABRN CC(=O)OC[C@H]1COCOC1(C)C 5431967 166287992 /nfs/dbraw/zinc/28/79/92/166287992.db2.gz IETQRMVBXKPEOE-MRVPVSSYSA-N 0 0 188.223 0.949 40 0 ACABRN CC(=O)OC[C@H]1CCCN1C(C)=O 1673646 166288285 /nfs/dbraw/zinc/28/82/85/166288285.db2.gz BMKZGNGSUYJXAN-SECBINFHSA-N 0 0 185.223 0.560 40 0 ACABRN CC(=O)OC[C@@H]1COCOC1(C)C 2045304 166288392 /nfs/dbraw/zinc/28/83/92/166288392.db2.gz IETQRMVBXKPEOE-QMMMGPOBSA-N 0 0 188.223 0.949 40 0 ACABRN CC(=O)OCc1nnn2c1CCC2 1617330 166288505 /nfs/dbraw/zinc/28/85/05/166288505.db2.gz KTWYCDBFLVQSAE-UHFFFAOYSA-N 0 0 181.195 0.287 40 0 ACABRN CC(=O)OC[C@H]1C[C@H]2C[C@@H]1[C@H](O)C2 4972844 166288581 /nfs/dbraw/zinc/28/85/81/166288581.db2.gz MTLQWDGZSFDTLO-QCLAVDOMSA-N 0 0 184.235 0.957 40 0 ACABRN CC(=O)OC[C@@H]1CCCN1C(C)=O 5046605 166288921 /nfs/dbraw/zinc/28/89/21/166288921.db2.gz BMKZGNGSUYJXAN-VIFPVBQESA-N 0 0 185.223 0.560 40 0 ACABRN CC(=O)OCc1ncccn1 169748451 166288926 /nfs/dbraw/zinc/28/89/26/166288926.db2.gz ZUNSJSPKWMUVCY-UHFFFAOYSA-N 0 0 152.153 0.540 40 0 ACABRN CC(=O)OCc1ccc[n+]([O-])c1 1719817 166289091 /nfs/dbraw/zinc/28/90/91/166289091.db2.gz FTHVEGMSKZHCRL-UHFFFAOYSA-N 0 0 167.164 0.383 40 0 ACABRN CC(=O)OC[C@@]1(CO)CC1(F)F 96515578 166289123 /nfs/dbraw/zinc/28/91/23/166289123.db2.gz LUZGBBGMTZPJSY-LURJTMIESA-N 0 0 180.150 0.567 40 0 ACABRN CC(=O)OCc1cc(C)c(C)[n+]([O-])c1 44135972 166289137 /nfs/dbraw/zinc/28/91/37/166289137.db2.gz CSNXGEFOFOGJOZ-UHFFFAOYSA-N 0 0 195.218 1.000 40 0 in-vitro ACABRN CC(=O)OC[C@]1(CO)CC1(F)F 96515577 166289143 /nfs/dbraw/zinc/28/91/43/166289143.db2.gz LUZGBBGMTZPJSY-ZCFIWIBFSA-N 0 0 180.150 0.567 40 0 ACABRN CC(=O)OC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2 4972843 166289165 /nfs/dbraw/zinc/28/91/65/166289165.db2.gz MTLQWDGZSFDTLO-AATLWQCWSA-N 0 0 184.235 0.957 40 0 ACABRN CC(=O)OC[C@@H]1CCC(=O)N1C(C)=O 6022452 166289180 /nfs/dbraw/zinc/28/91/80/166289180.db2.gz KVECWXYLPNBJOG-QMMMGPOBSA-N 0 0 199.206 0.087 40 0 in-vitro ACABRN CC(=O)OC[C@H]1CCC(=O)N1C(C)=O 2576345 166289199 /nfs/dbraw/zinc/28/91/99/166289199.db2.gz KVECWXYLPNBJOG-MRVPVSSYSA-N 0 0 199.206 0.087 40 0 in-vitro ACABRN CC(=O)O[C@H](C)C(=O)N(C)C 1712684 166290009 /nfs/dbraw/zinc/29/00/09/166290009.db2.gz REUPEIPRASIZOF-RXMQYKEDSA-N 0 0 159.185 0.026 40 0 ACABRN CC(=O)O[C@@H]1C=C[C@@H](OC(C)=O)O1 5052347 166290048 /nfs/dbraw/zinc/29/00/48/166290048.db2.gz FFLHFURRPPIZTQ-YUMQZZPRSA-N 0 0 186.163 0.351 40 0 ACABRN CC(=O)O[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1C2 5396667 166290138 /nfs/dbraw/zinc/29/01/38/166290138.db2.gz MSCBGXHSESXOII-KZVJFYERSA-N 0 0 170.208 0.709 40 0 ACABRN CC(=O)O[C@@H]1CCCO1 5166358 166290308 /nfs/dbraw/zinc/29/03/08/166290308.db2.gz DCMUJUQQBAFVLJ-ZCFIWIBFSA-N 0 0 130.143 0.686 40 0 ACABRN CC(=O)O[C@@H](C)[C@@H](C)OC(C)=O 14916897 166290915 /nfs/dbraw/zinc/29/09/15/166290915.db2.gz VVSAAKSQXNXBML-OLQVQODUSA-N 0 0 174.196 0.890 40 0 ACABRN CC(=O)O[C@@H]1C=C[C@@H](O)C1 4976527 166291206 /nfs/dbraw/zinc/29/12/06/166291206.db2.gz IJDYOKVVRXZCFD-RNFRBKRXSA-N 0 0 142.154 0.239 40 0 ACABRN CC(=O)O[C@@H]1CC[C@H](O)C1 140070798 166291231 /nfs/dbraw/zinc/29/12/31/166291231.db2.gz BWFGXNSNXSWGQA-NKWVEPMBSA-N 0 0 144.170 0.463 40 0 ACABRN CC(=O)O[C@@H](C)[C@H](C)OC(C)=O 2015893 166291398 /nfs/dbraw/zinc/29/13/98/166291398.db2.gz VVSAAKSQXNXBML-WDSKDSINSA-N 0 0 174.196 0.890 40 0 ACABRN CC(=O)O[C@H](C(N)=O)c1ccccc1 1747820 166291498 /nfs/dbraw/zinc/29/14/98/166291498.db2.gz FCZWNTWSYOQRRZ-VIFPVBQESA-N 0 0 193.202 0.776 40 0 ACABRN CC(=O)O[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1O 2236238 166291508 /nfs/dbraw/zinc/29/15/08/166291508.db2.gz MSCBGXHSESXOII-RYPBNFRJSA-N 0 0 170.208 0.709 40 0 ACABRN CC(=O)O[C@@H]1CCCC[C@H]1O 3851263 166291883 /nfs/dbraw/zinc/29/18/83/166291883.db2.gz GCPZLJNKHNJVGF-HTQZYQBOSA-N 0 0 158.197 0.853 40 0 ACABRN CC(=O)O[C@H]1CCCO1 5166601 166292135 /nfs/dbraw/zinc/29/21/35/166292135.db2.gz DCMUJUQQBAFVLJ-LURJTMIESA-N 0 0 130.143 0.686 40 0 ACABRN CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)O1 16954529 166292177 /nfs/dbraw/zinc/29/21/77/166292177.db2.gz FFLHFURRPPIZTQ-OCAPTIKFSA-N 0 0 186.163 0.351 40 0 ACABRN CC(=O)O[C@H]1CC[C@@H](O)C1 116107383 166292311 /nfs/dbraw/zinc/29/23/11/166292311.db2.gz BWFGXNSNXSWGQA-RQJHMYQMSA-N 0 0 144.170 0.463 40 0 ACABRN CC(=O)O[C@H]1C=C[C@H](OC(C)=O)O1 5052346 166292471 /nfs/dbraw/zinc/29/24/71/166292471.db2.gz FFLHFURRPPIZTQ-HTQZYQBOSA-N 0 0 186.163 0.351 40 0 ACABRN CC(=O)Oc1c(C)[nH]ccc1=O 5385815 166292683 /nfs/dbraw/zinc/29/26/83/166292683.db2.gz HIAASBFNGMVSOA-UHFFFAOYSA-N 0 0 167.164 0.609 40 0 ACABRN CC(=O)O[C@H](C)[C@@H](C)OC(C)=O 2015892 166293428 /nfs/dbraw/zinc/29/34/28/166293428.db2.gz VVSAAKSQXNXBML-PHDIDXHHSA-N 0 0 174.196 0.890 40 0 ACABRN CC(=O)Oc1c(C)occc1=O 2567757 166293505 /nfs/dbraw/zinc/29/35/05/166293505.db2.gz NRQULFRLDJKNGP-UHFFFAOYSA-N 0 0 168.148 0.874 40 0 ACABRN CC(=O)Oc1ccc(=O)[nH]c1 17105134 166293609 /nfs/dbraw/zinc/29/36/09/166293609.db2.gz JLGWWEQRFGMMHK-UHFFFAOYSA-N 0 0 153.137 0.300 40 0 ACABRN CC(=O)O[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O 102772384 166293656 /nfs/dbraw/zinc/29/36/56/166293656.db2.gz MSCBGXHSESXOII-XGEHTFHBSA-N 0 0 170.208 0.709 40 0 ACABRN CC(=O)O[C@H]1[C@@H](O)[C@H]2CC[C@@H]1C2 5396664 166293693 /nfs/dbraw/zinc/29/36/93/166293693.db2.gz MSCBGXHSESXOII-UYXSQOIJSA-N 0 0 170.208 0.709 40 0 ACABRN CC(=O)O[C@H]1C=C[C@H](O)C1 4976534 166293939 /nfs/dbraw/zinc/29/39/39/166293939.db2.gz IJDYOKVVRXZCFD-BQBZGAKWSA-N 0 0 142.154 0.239 40 0 ACABRN CC(=O)Oc1ncoc1OC(C)=O 72283895 166294386 /nfs/dbraw/zinc/29/43/86/166294386.db2.gz JNTRRDPJKDLPGE-UHFFFAOYSA-N 0 0 185.135 0.525 40 0 ACABRN CC(=O)Sc1nncn1C 48229497 166294751 /nfs/dbraw/zinc/29/47/51/166294751.db2.gz QVOBQQLAWRIEFS-UHFFFAOYSA-N 0 0 157.198 0.454 40 0 ACABRN CC(=O)Oc1ccc[nH]c1=O 17000747 166294950 /nfs/dbraw/zinc/29/49/50/166294950.db2.gz AVXFMBRAPTYFOX-UHFFFAOYSA-N 0 0 153.137 0.300 40 0 ACABRN CC(=O)Oc1cccn(C)c1=O 1558985 166295093 /nfs/dbraw/zinc/29/50/93/166295093.db2.gz HPCZHRFGWBOEED-UHFFFAOYSA-N 0 0 167.164 0.311 40 0 ACABRN CC(=O)Oc1ccc2n[nH]nc2c1 12358813 166295164 /nfs/dbraw/zinc/29/51/64/166295164.db2.gz OEYWGMDCSGEQNU-UHFFFAOYSA-N 0 0 177.163 0.883 40 0 ACABRN CC(=O)SCc1n[nH]c(=S)[nH]1 5830097 166295493 /nfs/dbraw/zinc/29/54/93/166295493.db2.gz BHFNSMGYWMIZHC-UHFFFAOYSA-N 0 0 189.265 0.873 40 0 ACABRN CC(=O)Oc1ncnc2c1cnn2C 1576829 166296000 /nfs/dbraw/zinc/29/60/00/166296000.db2.gz UJSFCVIMPYDMSX-UHFFFAOYSA-N 0 0 192.178 0.289 40 0 ACABRN CC(=O)S[C@H]1CNC(=O)C1 34301325 166296385 /nfs/dbraw/zinc/29/63/85/166296385.db2.gz RCGMCMAJECIOHO-RXMQYKEDSA-N 0 0 159.210 0.155 40 0 ACABRN CC(=O)Oc1cccc(C(N)=O)c1 1713130 166296831 /nfs/dbraw/zinc/29/68/31/166296831.db2.gz RAYNCJUZMAVTHF-UHFFFAOYSA-N 0 0 179.175 0.711 40 0 ACABRN CC(=O)[C@@H](O)C1C(=O)C=C(C)NC1=O 18251851 166297866 /nfs/dbraw/zinc/29/78/66/166297866.db2.gz CZWHGBRMJQTDGY-MRVPVSSYSA-N 0 0 197.190 0.424 40 0 ACABRN CC(=O)[C@@H](C)CCO 20275022 166299227 /nfs/dbraw/zinc/29/92/27/166299227.db2.gz YJCMJVMCCJIPRV-YFKPBYRVSA-N 0 0 116.160 0.594 40 0 ACABRN CC(=O)C1CN(C)CCC1=O 100095489 166300570 /nfs/dbraw/zinc/30/05/70/166300570.db2.gz PFJXQSBSEALQMI-ZETCQYMHSA-N 0 0 155.197 0.096 40 0 ACABRN CC(=O)[C@@H]1CCCNC1=O 34124576 166300760 /nfs/dbraw/zinc/30/07/60/166300760.db2.gz IXDXEOGARZLRRH-LURJTMIESA-N 0 0 141.170 0.102 40 0 ACABRN CC(=O)[C@@H]1COC(=O)C1 4777776 166300794 /nfs/dbraw/zinc/30/07/94/166300794.db2.gz MJHVRJCMYGXHKK-YFKPBYRVSA-N 0 0 128.127 0.139 40 0 ACABRN CC(=O)[C@@H]1CO[C@H](O)[C@@H]1C 4995650 166300822 /nfs/dbraw/zinc/30/08/22/166300822.db2.gz CLYSZQBIUYRLNX-QXRNQMCJSA-N 0 0 144.170 0.176 40 0 endogenous,in-man ACABRN CC(=O)C1=C(O)C[C@](C)(O)CC1 31649530 166300902 /nfs/dbraw/zinc/30/09/02/166300902.db2.gz BKTGPEHJESRHLA-IONNQARKSA-N 0 0 170.208 0.696 40 0 ACABRN CC(=O)C1=C(O)C[C@@](C)(O)CC1 31649534 166301291 /nfs/dbraw/zinc/30/12/91/166301291.db2.gz BKTGPEHJESRHLA-CBAPKCEASA-N 0 0 170.208 0.696 40 0 ACABRN CC(=O)[C@@H]1COC(C)(C)O1 5167033 166301585 /nfs/dbraw/zinc/30/15/85/166301585.db2.gz VNEBKVJPKDAIIM-LURJTMIESA-N 0 0 144.170 0.727 40 0 in-vitro ACABRN CC(=O)[C@@H]1CCN(C(=O)C2CC2)C1 253473320 166301630 /nfs/dbraw/zinc/30/16/30/166301630.db2.gz UDQXDULBIKWPPI-SECBINFHSA-N 0 0 181.235 0.834 40 0 ACABRN CC(=O)[C@@H]1CCCCN1C(C)=O 34753551 166301815 /nfs/dbraw/zinc/30/18/15/166301815.db2.gz MJKOCEMEUNEYCS-VIFPVBQESA-N 0 0 169.224 0.976 40 0 ACABRN CC(=O)[C@@H]1CCCN1C(C)=O 64875610 166301838 /nfs/dbraw/zinc/30/18/38/166301838.db2.gz VATZCBLCLJTVEG-QMMMGPOBSA-N 0 0 155.197 0.586 40 0 ACABRN CC(=O)[C@@H]1CCC(=O)N1C(C)=O 5385365 166302122 /nfs/dbraw/zinc/30/21/22/166302122.db2.gz XHYQSLAIRFZQAS-ZETCQYMHSA-N 0 0 169.180 0.113 40 0 ACABRN CC(=O)[C@@H]1CN(C)CC(C)(C)O1 242701704 166302527 /nfs/dbraw/zinc/30/25/27/166302527.db2.gz WLHAYCLEKNWGET-QMMMGPOBSA-N 0 0 171.240 0.685 40 0 ACABRN CC(=O)[C@@H]1CO[C@H](O)[C@H]1C 4995651 166302592 /nfs/dbraw/zinc/30/25/92/166302592.db2.gz CLYSZQBIUYRLNX-JHYUDYDFSA-N 0 0 144.170 0.176 40 0 endogenous,in-man ACABRN CC(=O)[C@@]1(C)C[NH2+][C@@H](C(=O)[O-])C1 218904665 166304241 /nfs/dbraw/zinc/30/42/41/166304241.db2.gz BWJNXEJAXQFBOE-HTRCEHHLSA-N 0 0 171.196 0.028 40 0 ACABRN CC(=O)[C@@](C)(Cl)S(C)(=O)=O 96518334 166304678 /nfs/dbraw/zinc/30/46/78/166304678.db2.gz ZDWFBTHHWGNYFF-YFKPBYRVSA-N 0 0 184.644 0.575 40 0 ACABRN CC(=O)[C@H](C)CCO 20275023 166307251 /nfs/dbraw/zinc/30/72/51/166307251.db2.gz YJCMJVMCCJIPRV-RXMQYKEDSA-N 0 0 116.160 0.594 40 0 ACABRN CC(=O)[C@H](O)C1C(=O)C=C(C)NC1=O 104197682 166308196 /nfs/dbraw/zinc/30/81/96/166308196.db2.gz CZWHGBRMJQTDGY-QMMMGPOBSA-N 0 0 197.190 0.424 40 0 ACABRN CC(=O)[C@H]1CN(C)CC(C)(C)O1 242701703 166308322 /nfs/dbraw/zinc/30/83/22/166308322.db2.gz WLHAYCLEKNWGET-MRVPVSSYSA-N 0 0 171.240 0.685 40 0 ACABRN CC(=O)[C@H]1CCCCN1C(C)=O 34753552 166308361 /nfs/dbraw/zinc/30/83/61/166308361.db2.gz MJKOCEMEUNEYCS-SECBINFHSA-N 0 0 169.224 0.976 40 0 ACABRN CC(=O)C1=C(O)C[C@@](C)(O)CC1 1701763 166308725 /nfs/dbraw/zinc/30/87/25/166308725.db2.gz BKTGPEHJESRHLA-APPZFPTMSA-N 0 0 170.208 0.696 40 0 ACABRN CC(=O)[C@H]1CCC(=O)N1C(C)=O 5712807 166309114 /nfs/dbraw/zinc/30/91/14/166309114.db2.gz XHYQSLAIRFZQAS-SSDOTTSWSA-N 0 0 169.180 0.113 40 0 ACABRN CC(=O)C1CN(C)CCC1=O 1595530 166309388 /nfs/dbraw/zinc/30/93/88/166309388.db2.gz PFJXQSBSEALQMI-SSDOTTSWSA-N 0 0 155.197 0.096 40 0 ACABRN CC(=O)[C@H]1CCCN1C(C)=O 64875612 166310009 /nfs/dbraw/zinc/31/00/09/166310009.db2.gz VATZCBLCLJTVEG-MRVPVSSYSA-N 0 0 155.197 0.586 40 0 ACABRN CC(=O)[C@H]1CCN(C(=O)C2CC2)C1 253473321 166310088 /nfs/dbraw/zinc/31/00/88/166310088.db2.gz UDQXDULBIKWPPI-VIFPVBQESA-N 0 0 181.235 0.834 40 0 ACABRN CC(=O)[C@H]1CCCNC1=O 34124577 166310151 /nfs/dbraw/zinc/31/01/51/166310151.db2.gz IXDXEOGARZLRRH-ZCFIWIBFSA-N 0 0 141.170 0.102 40 0 ACABRN CC(=O)C1=C(O)C[C@](C)(O)CC1 1701765 166310212 /nfs/dbraw/zinc/31/02/12/166310212.db2.gz BKTGPEHJESRHLA-VXNVDRBHSA-N 0 0 170.208 0.696 40 0 ACABRN CC(=O)[C@](C)(Cl)S(C)(=O)=O 96518333 166310673 /nfs/dbraw/zinc/31/06/73/166310673.db2.gz ZDWFBTHHWGNYFF-RXMQYKEDSA-N 0 0 184.644 0.575 40 0 ACABRN CC(=O)[C@H]1CO[C@H](O)[C@@H]1C 4995652 166310676 /nfs/dbraw/zinc/31/06/76/166310676.db2.gz CLYSZQBIUYRLNX-PIYBLCFFSA-N 0 0 144.170 0.176 40 0 endogenous,in-man ACABRN CC(=O)[C@H]1COC(=O)C1 5167010 166311308 /nfs/dbraw/zinc/31/13/08/166311308.db2.gz MJHVRJCMYGXHKK-RXMQYKEDSA-N 0 0 128.127 0.139 40 0 ACABRN CC(=O)[C@H]1CO[C@H](O)[C@H]1C 4995653 166311420 /nfs/dbraw/zinc/31/14/20/166311420.db2.gz CLYSZQBIUYRLNX-QTSITTDLSA-N 0 0 144.170 0.176 40 0 endogenous,in-man ACABRN CC(=O)c1c(C)cc[nH]c1=O 39069584 166314287 /nfs/dbraw/zinc/31/42/87/166314287.db2.gz DQJHOLFMICJKGB-UHFFFAOYSA-N 0 0 151.165 0.886 40 0 ACABRN CC(=O)c1nc[nH]c1C(=O)NC(C)C 16575443 166314936 /nfs/dbraw/zinc/31/49/36/166314936.db2.gz MLNYYEXTBKPTFS-UHFFFAOYSA-N 0 0 195.222 0.751 40 0 ACABRN CC(=O)C1=C(C)CC(=O)NC1=O 17020651 166315153 /nfs/dbraw/zinc/31/51/53/166315153.db2.gz KXAZVCRSYYAAAX-UHFFFAOYSA-N 0 0 167.164 0.592 40 0 ACABRN CC(=O)c1c(O)cc(C)[nH]c1=O 8649760 166315213 /nfs/dbraw/zinc/31/52/13/166315213.db2.gz ULZPHVRGOPLRGP-UHFFFAOYSA-N 0 0 167.164 0.592 40 0 ACABRN CC(=O)c1cc(C(N)=O)c(N)cc1O 2567039 166315652 /nfs/dbraw/zinc/31/56/52/166315652.db2.gz GUIBTOIMXFHIJB-UHFFFAOYSA-N 0 0 194.190 0.276 40 0 ACABRN CC(=O)c1c[nH]c(C(N)=O)c1 82407861 166316924 /nfs/dbraw/zinc/31/69/24/166316924.db2.gz KVXDFCOBQOYOPB-UHFFFAOYSA-N 0 0 152.153 0.316 40 0 ACABRN CC(=O)c1c(O)cc[nH]c1=O 34599051 166317156 /nfs/dbraw/zinc/31/71/56/166317156.db2.gz KMLHSJZJTYJEEM-UHFFFAOYSA-N 0 0 153.137 0.283 40 0 ACABRN CC(=O)c1cc(C(C)=O)[nH]n1 77291300 166317160 /nfs/dbraw/zinc/31/71/60/166317160.db2.gz ZMKSXYXCIYYSPZ-UHFFFAOYSA-N 0 0 152.153 0.815 40 0 in-vitro ACABRN CC(=O)c1c(O)nc2ncccn12 40175431 166317723 /nfs/dbraw/zinc/31/77/23/166317723.db2.gz ZYVJATUCGNSCOE-UHFFFAOYSA-N 0 0 177.163 0.638 40 0 ACABRN CC(=O)c1c[nH]cc1CO 1560919 166317815 /nfs/dbraw/zinc/31/78/15/166317815.db2.gz ZCTFIKLDSSVBAL-UHFFFAOYSA-N 0 0 139.154 0.710 40 0 ACABRN CC(=O)c1cc(C)nc(N)n1 1593935 166318565 /nfs/dbraw/zinc/31/85/65/166318565.db2.gz ZXZRFUHHIPJFTI-UHFFFAOYSA-N 0 0 151.169 0.570 40 0 ACABRN CC(=O)c1cc(CO)ccn1 35653786 166319741 /nfs/dbraw/zinc/31/97/41/166319741.db2.gz QRFIJANXCJGCLM-UHFFFAOYSA-N 0 0 151.165 0.777 40 0 ACABRN CC(=O)c1cc(N)ccn1 104590708 166320208 /nfs/dbraw/zinc/32/02/08/166320208.db2.gz NRVJHSSTNWDSHT-UHFFFAOYSA-N 0 0 136.154 0.866 40 0 ACABRN CC(=O)c1cc(N)on1 107217191 166320771 /nfs/dbraw/zinc/32/07/71/166320771.db2.gz IFTDJDDDZXDNCX-UHFFFAOYSA-N 0 0 126.115 0.459 40 0 ACABRN CC(=O)c1ccc(C(N)=O)[nH]1 85398494 166321945 /nfs/dbraw/zinc/32/19/45/166321945.db2.gz JYRNTPPDQMWZSB-UHFFFAOYSA-N 0 0 152.153 0.316 40 0 ACABRN CC(=O)c1cc[n+]([O-])cc1 1582936 166323300 /nfs/dbraw/zinc/32/33/00/166323300.db2.gz GUHDDRZAZNIQJB-UHFFFAOYSA-N 0 0 137.138 0.523 40 0 ACABRN CC(=O)c1ccc(N)cn1 35570156 166324070 /nfs/dbraw/zinc/32/40/70/166324070.db2.gz YUSDJXUPLQYFJW-UHFFFAOYSA-N 0 0 136.154 0.866 40 0 ACABRN CC(=O)c1ccc(N)nn1 142909003 166325021 /nfs/dbraw/zinc/32/50/21/166325021.db2.gz PKMJAVOQKCQJOF-UHFFFAOYSA-N 0 0 137.142 0.261 40 0 ACABRN CC(=O)c1ccc2c(c1)=NC(=O)N=2 40148470 166325230 /nfs/dbraw/zinc/32/52/30/166325230.db2.gz MKFJSUUMFVYWKE-UHFFFAOYSA-N 0 0 174.159 0.262 40 0 ACABRN CC(=O)c1ccc(CO)o1 32151515 166325329 /nfs/dbraw/zinc/32/53/29/166325329.db2.gz WPUGXTIOWBWKJY-UHFFFAOYSA-N 0 0 140.138 0.975 40 0 ACABRN CC(=O)c1ccc(CO)nc1 96105096 166325981 /nfs/dbraw/zinc/32/59/81/166325981.db2.gz LYQJXIHZZFQJQZ-UHFFFAOYSA-N 0 0 151.165 0.777 40 0 ACABRN CC(=O)c1ccc2c(N)ncnn12 82398860 166326028 /nfs/dbraw/zinc/32/60/28/166326028.db2.gz GEGNHQIPOMSPJV-UHFFFAOYSA-N 0 0 176.179 0.514 40 0 ACABRN CC(=O)c1cccc(CO)n1 21986414 166326971 /nfs/dbraw/zinc/32/69/71/166326971.db2.gz HQJHOZUEJWJPKX-UHFFFAOYSA-N 0 0 151.165 0.777 40 0 ACABRN CC(=O)c1cccc[n+]1[O-] 1584251 166327278 /nfs/dbraw/zinc/32/72/78/166327278.db2.gz VHZYBRINFLDXLR-UHFFFAOYSA-N 0 0 137.138 0.523 40 0 ACABRN CC(=O)c1cccc(N)n1 34753285 166327384 /nfs/dbraw/zinc/32/73/84/166327384.db2.gz OWXJHHZBARYNCT-UHFFFAOYSA-N 0 0 136.154 0.866 40 0 ACABRN CC(=O)c1ccc2c(c1)no[n+]2[O-] 161026 166327617 /nfs/dbraw/zinc/32/76/17/166327617.db2.gz HHYPFBWYOYSVIQ-UHFFFAOYSA-N 0 0 178.147 0.664 40 0 ACABRN CC(=O)c1cccc(=O)[nH]1 34549343 166327880 /nfs/dbraw/zinc/32/78/80/166327880.db2.gz CIIWHGYBKQFRJT-UHFFFAOYSA-N 0 0 137.138 0.578 40 0 ACABRN CC(=O)c1ccc2no[n+]([O-])c2c1 162468 166328306 /nfs/dbraw/zinc/32/83/06/166328306.db2.gz WHBBNLSPJOZZPL-UHFFFAOYSA-N 0 0 178.147 0.664 40 0 ACABRN CC(=O)c1ccnc(C(N)=O)c1 45796476 166329439 /nfs/dbraw/zinc/32/94/39/166329439.db2.gz KTULWXKYCZHSMW-UHFFFAOYSA-N 0 0 164.164 0.383 40 0 ACABRN CC(=O)c1ccnc(CO)c1 98175210 166330149 /nfs/dbraw/zinc/33/01/49/166330149.db2.gz AQYZGEYXKACSJG-UHFFFAOYSA-N 0 0 151.165 0.777 40 0 ACABRN CC(=O)c1ccccc(O)c1=O 6692856 166330275 /nfs/dbraw/zinc/33/02/75/166330275.db2.gz YLDBJRKADCOALL-UHFFFAOYSA-N 0 0 164.160 0.955 40 0 ACABRN CC(=O)c1cnc(C)n1C 22000957 166330383 /nfs/dbraw/zinc/33/03/83/166330383.db2.gz YGRRBYWUFAARCO-UHFFFAOYSA-N 0 0 138.170 0.931 40 0 ACABRN CC(=O)c1ccccc1NCC(N)=O 9338676 166330703 /nfs/dbraw/zinc/33/07/03/166330703.db2.gz QXELSYYWGOSWNI-UHFFFAOYSA-N 0 0 192.218 0.786 40 0 ACABRN CC(=O)c1cn(C)/c(=N\C#N)nc1C 96305681 166330770 /nfs/dbraw/zinc/33/07/70/166330770.db2.gz GGQPXRPBHBDBKH-LUAWRHEFSA-N 0 0 190.206 0.313 40 0 ACABRN CC(=O)c1cnn(CCO)c1C 20216603 166331698 /nfs/dbraw/zinc/33/16/98/166331698.db2.gz CWUQLNBIBGEMBN-UHFFFAOYSA-N 0 0 168.196 0.386 40 0 ACABRN CC(=O)c1nc(Cl)c(N)nc1N 25724549 166331744 /nfs/dbraw/zinc/33/17/44/166331744.db2.gz DVXVUFRQBOPTAP-UHFFFAOYSA-N 0 0 186.602 0.497 40 0 ACABRN CC(=O)c1nnc2cc[nH]n12 40164004 166332164 /nfs/dbraw/zinc/33/21/64/166332164.db2.gz SURKWBSKQMNEKP-UHFFFAOYSA-N 0 0 150.141 0.260 40 0 ACABRN CC(=O)c1cnn(C)c1C(C)=O 12395696 166332512 /nfs/dbraw/zinc/33/25/12/166332512.db2.gz CEKWZTIFADUGLP-UHFFFAOYSA-N 0 0 166.180 0.825 40 0 ACABRN CC(=O)c1cncc(O)c1 118142329 166332691 /nfs/dbraw/zinc/33/26/91/166332691.db2.gz PSPKFDYTJSJRFE-UHFFFAOYSA-N 0 0 137.138 0.990 40 0 ACABRN CC(=O)c1cnn(C(N)=O)c1C 1590591 166332933 /nfs/dbraw/zinc/33/29/33/166332933.db2.gz RKYLIGJBIAKSTD-UHFFFAOYSA-N 0 0 167.168 0.321 40 0 ACABRN CC(=O)c1cnoc1 39067124 166333517 /nfs/dbraw/zinc/33/35/17/166333517.db2.gz PULYCJGJKAKCPU-UHFFFAOYSA-N 0 0 111.100 0.877 40 0 ACABRN CC(=O)c1cnc2cnccn12 33802824 166333540 /nfs/dbraw/zinc/33/35/40/166333540.db2.gz HBDVLCJBSKMBHQ-UHFFFAOYSA-N 0 0 161.164 0.932 40 0 ACABRN CC(=O)c1n[nH]cc1C 73733789 166333601 /nfs/dbraw/zinc/33/36/01/166333601.db2.gz FGZYMXDKFSYYMU-UHFFFAOYSA-N 0 0 124.143 0.921 40 0 ACABRN CC(=O)c1n[nH]nc1C 16265729 166334020 /nfs/dbraw/zinc/33/40/20/166334020.db2.gz JTVBHYOZWLONDB-UHFFFAOYSA-N 0 0 125.131 0.316 40 0 ACABRN CC(=O)c1cncc(N)c1 21985616 166334035 /nfs/dbraw/zinc/33/40/35/166334035.db2.gz DTIKVRODICRMMY-UHFFFAOYSA-N 0 0 136.154 0.866 40 0 ACABRN CC(=O)c1nnn(C)c1C 6280121 166334333 /nfs/dbraw/zinc/33/43/33/166334333.db2.gz MCIHIVHKYDVHKQ-UHFFFAOYSA-N 0 0 139.158 0.326 40 0 ACABRN CC(=O)c1nnc2ncnn2c1C 14608269 166334400 /nfs/dbraw/zinc/33/44/00/166334400.db2.gz AYJQQJCQCRGGJZ-UHFFFAOYSA-N 0 0 177.167 0.030 40 0 ACABRN CC(=O)c1noc(C)n1 82835949 166334889 /nfs/dbraw/zinc/33/48/89/166334889.db2.gz UWGQVCYBHXWAJK-UHFFFAOYSA-N 0 0 126.115 0.581 40 0 in-vitro ACABRN CC(=O)c1nnc2ccnn2c1C 38700999 166335630 /nfs/dbraw/zinc/33/56/30/166335630.db2.gz KQIMWRNVKHRPQQ-UHFFFAOYSA-N 0 0 176.179 0.635 40 0 ACABRN CC(=O)c1nn(C)cc1C 82837098 166336445 /nfs/dbraw/zinc/33/64/45/166336445.db2.gz KJVBLCMUGHNZRT-UHFFFAOYSA-N 0 0 138.170 0.931 40 0 ACABRN CC(=O)c1nnc2cc(C)nn2c1C 95426 166336458 /nfs/dbraw/zinc/33/64/58/166336458.db2.gz PQIOJSDFJAOESL-UHFFFAOYSA-N 0 0 190.206 0.944 40 0 ACABRN CC(=O)n1ncc2cc(N)ncc21 98091138 166336970 /nfs/dbraw/zinc/33/69/70/166336970.db2.gz VCLUQIZFNUPMEW-UHFFFAOYSA-N 0 0 176.179 0.674 40 0 ACABRN CC(=O)n1nc(C)[nH]c1=S 39070356 166338243 /nfs/dbraw/zinc/33/82/43/166338243.db2.gz OATOTPMANXUUFD-UHFFFAOYSA-N 0 0 157.198 0.909 40 0 ACABRN CC(C)(C(=O)[O-])C1(O)CC[NH2+]CC1 52267874 166339706 /nfs/dbraw/zinc/33/97/06/166339706.db2.gz DFNZVLSKRJSPTK-UHFFFAOYSA-N 0 0 187.239 0.212 40 0 in-vitro ACABRN CC(C)(C)C(=O)N[C@H]1CNC(=O)C1 75158245 166344498 /nfs/dbraw/zinc/34/44/98/166344498.db2.gz PZZAJENZDFXJMU-ZCFIWIBFSA-N 0 0 184.239 0.037 40 0 ACABRN CC(C)(C)C(=O)N1CCN(N=O)CC1 4099460 166344688 /nfs/dbraw/zinc/34/46/88/166344688.db2.gz PQFQRQZJMVEWSP-UHFFFAOYSA-N 0 0 199.254 0.858 40 0 ACABRN CC(C)(C)C(=O)N[C@]1(O)C=CC=NC1 90615710 166345034 /nfs/dbraw/zinc/34/50/34/166345034.db2.gz CXMHEVZZDAQLHA-JTQLQIEISA-N 0 0 196.250 0.478 40 0 ACABRN CC(C)(C)C(=S)NN 157865 166345195 /nfs/dbraw/zinc/34/51/95/166345195.db2.gz GJDKDYJNYVBZRZ-UHFFFAOYSA-N 0 0 132.232 0.823 40 0 ACABRN CC(C)(C)C(=O)N[C@H]1CCCNC1=O 70225492 166345204 /nfs/dbraw/zinc/34/52/04/166345204.db2.gz PKJVMTFIBOCHEH-ZETCQYMHSA-N 0 0 198.266 0.427 40 0 investigational ACABRN CC(C)(C)C(=O)OCCO 5351110 166345773 /nfs/dbraw/zinc/34/57/73/166345773.db2.gz YMLMPWTWWZJGAZ-UHFFFAOYSA-N 0 0 146.186 0.568 40 0 ACABRN CC(C)(C)C(=O)N[C@@]1(O)C=CC=NC1 90615707 166345970 /nfs/dbraw/zinc/34/59/70/166345970.db2.gz CXMHEVZZDAQLHA-SNVBAGLBSA-N 0 0 196.250 0.478 40 0 ACABRN CC(C)(C)C(=O)N[C@@H]1CCCNC1=O 70225491 166346362 /nfs/dbraw/zinc/34/63/62/166346362.db2.gz PKJVMTFIBOCHEH-SSDOTTSWSA-N 0 0 198.266 0.427 40 0 ACABRN CC(C)(C)C(=O)N[C@@H]1CNC(=O)C1 75158246 166346725 /nfs/dbraw/zinc/34/67/25/166346725.db2.gz PZZAJENZDFXJMU-LURJTMIESA-N 0 0 184.239 0.037 40 0 ACABRN CC(C)(C)C1=NN=C(NN)SC1 21984233 166347852 /nfs/dbraw/zinc/34/78/52/166347852.db2.gz JSYWCHPLHXPDFM-UHFFFAOYSA-N 0 0 186.284 0.955 40 0 ACABRN CC(C)(C)C1=NN[C@H](NN)SC1 71606528 166348311 /nfs/dbraw/zinc/34/83/11/166348311.db2.gz HFRJYWFGVBCCDA-LURJTMIESA-N 0 0 188.300 0.472 40 0 ACABRN CC(C)(C)C1CNC(=O)NC1 71256458 166349333 /nfs/dbraw/zinc/34/93/33/166349333.db2.gz QJWIEKBYGQNWER-UHFFFAOYSA-N 0 0 156.229 0.962 40 0 ACABRN CC(C)(C)C1=NN[C@@H](NN)SC1 71606530 166349985 /nfs/dbraw/zinc/34/99/85/166349985.db2.gz HFRJYWFGVBCCDA-ZCFIWIBFSA-N 0 0 188.300 0.472 40 0 ACABRN CC(C)(C)CNS(C)(=O)=O 70228214 166353320 /nfs/dbraw/zinc/35/33/20/166353320.db2.gz XXWAFSAGMNFXDI-UHFFFAOYSA-N 0 0 165.258 0.582 40 0 ACABRN CC(C)(C)Cc1cc(=O)[nH]c(CO)n1 219777958 166357616 /nfs/dbraw/zinc/35/76/16/166357616.db2.gz DGBCPEADRWJHLT-UHFFFAOYSA-N 0 0 196.250 0.851 40 0 ACABRN CC(C)(C)N1C(=O)NCS1(=O)=O 1574722 166358982 /nfs/dbraw/zinc/35/89/82/166358982.db2.gz FYAJSTPRTOWXTB-UHFFFAOYSA-N 0 0 192.240 0.097 40 0 ACABRN CC(C)(C)N1CCC(=O)C1=O 1598676 166360066 /nfs/dbraw/zinc/36/00/66/166360066.db2.gz PFJWFXQMXJEMQS-UHFFFAOYSA-N 0 0 155.197 0.586 40 0 ACABRN CC(C)(C)NC(=O)C(=O)NC1CC1 6298307 166360695 /nfs/dbraw/zinc/36/06/95/166360695.db2.gz SRCVNEMZKMLUFT-UHFFFAOYSA-N 0 0 184.239 0.180 40 0 ACABRN CC(C)(C)N1C(=O)CCC1=O 1687429 166360742 /nfs/dbraw/zinc/36/07/42/166360742.db2.gz WYHWAHRPZQJHQS-UHFFFAOYSA-N 0 0 155.197 0.934 40 0 ACABRN CC(C)(C)N1CC(OC(N)=O)C1 1742542 166360988 /nfs/dbraw/zinc/36/09/88/166360988.db2.gz RCCMFJATAAXGHZ-UHFFFAOYSA-N 0 0 172.228 0.564 40 0 ACABRN CC(C)(C)NC(=O)CN1CCCC1=O 70224389 166362071 /nfs/dbraw/zinc/36/20/71/166362071.db2.gz CDXYGNWZNSOLSH-UHFFFAOYSA-N 0 0 198.266 0.524 40 0 ACABRN CC(C)(C)NC(=O)OCCN1CC1 4775888 166362280 /nfs/dbraw/zinc/36/22/80/166362280.db2.gz VPYRVVBNVZCECS-UHFFFAOYSA-N 0 0 186.255 0.827 40 0 ACABRN CC(C)(C)NC(=O)c1cc(N)n[nH]1 70646777 166362346 /nfs/dbraw/zinc/36/23/46/166362346.db2.gz DAXAYAMIOHGQMB-UHFFFAOYSA-N 0 0 182.227 0.520 40 0 ACABRN CC(C)(C)NC(=O)c1cc(=O)cc[nH]1 82317175 166362763 /nfs/dbraw/zinc/36/27/63/166362763.db2.gz QOMIYEWDXIRDOH-UHFFFAOYSA-N 0 0 194.234 0.903 40 0 ACABRN CC(C)(C)NC(=O)NCCN1CC1 1667828 166363690 /nfs/dbraw/zinc/36/36/90/166363690.db2.gz WGIXDXUWJBKART-UHFFFAOYSA-N 0 0 185.271 0.400 40 0 ACABRN CC(C)(C)OC(=O)NC1(F)CNC1 265540608 166367591 /nfs/dbraw/zinc/36/75/91/166367591.db2.gz JZRQBMFBYRSCFQ-UHFFFAOYSA-N 0 0 190.218 0.780 40 0 ACABRN CC(C)(C)OC(=O)N1CC[C@@H]2N[C@@H]2C1 84249182 166367596 /nfs/dbraw/zinc/36/75/96/166367596.db2.gz ZKVNKUWJMSOPPL-JGVFFNPUSA-N 0 0 198.266 0.968 40 0 ACABRN CC(C)(C)OC(=O)N1CC[C@H]2N[C@H]2C1 84249183 166368646 /nfs/dbraw/zinc/36/86/46/166368646.db2.gz ZKVNKUWJMSOPPL-SFYZADRCSA-N 0 0 198.266 0.968 40 0 ACABRN CC(C)(C)OC(=O)CN1CC(O)C1 79006821 166369075 /nfs/dbraw/zinc/36/90/75/166369075.db2.gz LNLZHCOMTQAYAD-UHFFFAOYSA-N 0 0 187.239 0.005 40 0 ACABRN CC(C)(C)OC(=O)CNCCCO 37390759 166369258 /nfs/dbraw/zinc/36/92/58/166369258.db2.gz CYECLFLURYIPIE-UHFFFAOYSA-N 0 0 189.255 0.300 40 0 ACABRN CC(C)(C)OC(=O)[C@H]([NH3+])CC(=O)[O-] 2560669 166369839 /nfs/dbraw/zinc/36/98/39/166369839.db2.gz PUWCNJZIFKBDJQ-RXMQYKEDSA-N 0 0 189.211 0.130 40 0 ACABRN CC(C)(C)OC(=O)NCC(=O)CO 84306258 166370514 /nfs/dbraw/zinc/37/05/14/166370514.db2.gz ZWSWDSZTXMEGGC-UHFFFAOYSA-N 0 0 189.211 0.073 40 0 ACABRN CC(C)(C)OC(=O)[C@@H]1CCN1 22049322 166370711 /nfs/dbraw/zinc/37/07/11/166370711.db2.gz KHNFEQCEQIAFES-LURJTMIESA-N 0 0 157.213 0.690 40 0 in-vitro ACABRN CC(C)(C)OC(=O)NCO 104709132 166371245 /nfs/dbraw/zinc/37/12/45/166371245.db2.gz WVBAFRIVZUVHNY-UHFFFAOYSA-N 0 0 147.174 0.461 40 0 ACABRN CC(C)(C)OC(=O)[C@H]1CCN1 39088049 166371561 /nfs/dbraw/zinc/37/15/61/166371561.db2.gz KHNFEQCEQIAFES-ZCFIWIBFSA-N 0 0 157.213 0.690 40 0 ACABRN CC(C)(C)OC[C@](C)([NH3+])C(=O)[O-] 45474312 166373873 /nfs/dbraw/zinc/37/38/73/166373873.db2.gz RNYSKJQIZOSVBP-QMMMGPOBSA-N 0 0 175.228 0.604 40 0 ACABRN CC(C)(C)OCCON 45331777 166374055 /nfs/dbraw/zinc/37/40/55/166374055.db2.gz MDJSCHZIEVAKHQ-UHFFFAOYSA-N 0 0 133.191 0.692 40 0 in-vitro ACABRN CC(C)(C)[C@H]([NH3+])P(=O)([O-])[O-] 2573155 166378101 /nfs/dbraw/zinc/37/81/01/166378101.db2.gz OZTDKZBAEQVCEE-SCSAIBSYSA-N 0 0 167.145 0.495 40 0 ACABRN CC(C)(C)[C@H](C[NH3+])C(=O)[O-] 77028318 166378580 /nfs/dbraw/zinc/37/85/80/166378580.db2.gz MVGZPYGHSNPXQQ-RXMQYKEDSA-N 0 0 145.202 0.692 40 0 ACABRN CC(C)(C)[C@@]12C[NH2+]C[C@H]1N(C(=O)[O-])C2 40442997 166378879 /nfs/dbraw/zinc/37/88/79/166378879.db2.gz HXNWJZRXSLTGFK-GMSGAONNSA-N 0 0 198.266 0.984 40 0 ACABRN CC(C)(C)[C@@]12C[NH2+]C[C@@H]1N(C(=O)[O-])C2 40442995 166379007 /nfs/dbraw/zinc/37/90/07/166379007.db2.gz HXNWJZRXSLTGFK-OIBJUYFYSA-N 0 0 198.266 0.984 40 0 ACABRN CC(C)(C)[S@](=O)CCO 5714694 166380423 /nfs/dbraw/zinc/38/04/23/166380423.db2.gz FRVPNSQRZFCGDB-VIFPVBQESA-N 0 0 150.243 0.526 40 0 ACABRN CC(C)(C)c1[nH]nc(N)c1N 96331792 166380768 /nfs/dbraw/zinc/38/07/68/166380768.db2.gz XVIGOVQRDYZXNN-UHFFFAOYSA-N 0 0 154.217 0.872 40 0 ACABRN CC(C)(C)[C@]12C[NH2+]C[C@H]1N(C(=O)[O-])C2 40442998 166380863 /nfs/dbraw/zinc/38/08/63/166380863.db2.gz HXNWJZRXSLTGFK-XCBNKYQSSA-N 0 0 198.266 0.984 40 0 ACABRN CC(C)(C)[C@]12C[NH2+]C[C@@H]1N(C(=O)[O-])C2 40442996 166381062 /nfs/dbraw/zinc/38/10/62/166381062.db2.gz HXNWJZRXSLTGFK-XVKPBYJWSA-N 0 0 198.266 0.984 40 0 ACABRN CC(C)(C)[S@@](=O)CCO 5217491 166381138 /nfs/dbraw/zinc/38/11/38/166381138.db2.gz FRVPNSQRZFCGDB-SECBINFHSA-N 0 0 150.243 0.526 40 0 ACABRN CC(C)(C)c1cc(=O)[nH]c(CO)n1 72207428 166383402 /nfs/dbraw/zinc/38/34/02/166383402.db2.gz BYWDSOLVJBQNQM-UHFFFAOYSA-N 0 0 182.223 0.560 40 0 ACABRN CC(C)(C)c1cc(N)nc(=O)[nH]1 41168119 166383958 /nfs/dbraw/zinc/38/39/58/166383958.db2.gz AFENYUGWTOQVPP-UHFFFAOYSA-N 0 0 167.212 0.650 40 0 ACABRN CC(C)(C)c1c[nH]c(N)c1C(N)=O 257198247 166383986 /nfs/dbraw/zinc/38/39/86/166383986.db2.gz XCZJLFPWLHEJQS-UHFFFAOYSA-N 0 0 181.239 0.993 40 0 ACABRN CC(C)(C)c1cc(=O)c1=O 2028684 166384501 /nfs/dbraw/zinc/38/45/01/166384501.db2.gz VFHJARAFNGZNKQ-UHFFFAOYSA-N 0 0 138.166 0.580 40 0 ACABRN CC(C)(C)c1nn(CCO)c(N)c1N 96527735 166390131 /nfs/dbraw/zinc/39/01/31/166390131.db2.gz HADCZBYVBGZYOM-UHFFFAOYSA-N 0 0 198.270 0.337 40 0 ACABRN CC(C)(C)c1nc2n(n1)CCNC2 168239315 166390477 /nfs/dbraw/zinc/39/04/77/166390477.db2.gz KUASBBVZKOQOBX-UHFFFAOYSA-N 0 0 180.255 0.679 40 0 ACABRN CC(C)(C)c1ncc(N)c(N)n1 26460972 166390607 /nfs/dbraw/zinc/39/06/07/166390607.db2.gz ZKPUNCXNDMGFFH-UHFFFAOYSA-N 0 0 166.228 0.939 40 0 ACABRN CC(C)(C)n1nc(N)cc1N 40907132 166391892 /nfs/dbraw/zinc/39/18/92/166391892.db2.gz DAJMAXVJKSEDDZ-UHFFFAOYSA-N 0 0 154.217 0.803 40 0 ACABRN CC(C)(C)n1nnc(N)n1 17105070 166392034 /nfs/dbraw/zinc/39/20/34/166392034.db2.gz GTPWIZDTYLYKQB-UHFFFAOYSA-N 0 0 141.178 0.010 40 0 ACABRN CC(C)(C)n1cc[nH]c1=O 2570596 166392063 /nfs/dbraw/zinc/39/20/63/166392063.db2.gz YLCYXQVKVQEOKC-UHFFFAOYSA-N 0 0 140.186 0.931 40 0 ACABRN CC(C)(C)n1cnc(C(N)=O)c1 95094090 166392179 /nfs/dbraw/zinc/39/21/79/166392179.db2.gz ZIMWWXIAAYYOOT-UHFFFAOYSA-N 0 0 167.212 0.737 40 0 ACABRN CC(C)(C)n1nnc2c1CCNC2 96509813 166393007 /nfs/dbraw/zinc/39/30/07/166393007.db2.gz DKFIIJOUQUDVCW-UHFFFAOYSA-N 0 0 180.255 0.679 40 0 ACABRN CC(C)(CF)NC(=O)C1CC(=O)C1 306528096 166393374 /nfs/dbraw/zinc/39/33/74/166393374.db2.gz ZNXAEJIWAVEDLB-UHFFFAOYSA-N 0 0 187.214 0.830 40 0 ACABRN CC(C)(CF)NC(=O)c1cnccn1 335774948 166395350 /nfs/dbraw/zinc/39/53/50/166395350.db2.gz DBGLERDXZALZNS-UHFFFAOYSA-N 0 0 197.213 0.955 40 0 ACABRN CC(C)(CO)C1OCCO1 34375759 166396604 /nfs/dbraw/zinc/39/66/04/166396604.db2.gz HFMOBKBIBPODDD-UHFFFAOYSA-N 0 0 146.186 0.378 40 0 ACABRN CC(C)(CO)COC(N)=O 26898280 166397577 /nfs/dbraw/zinc/39/75/77/166397577.db2.gz JBWNSUPYJSWHTN-UHFFFAOYSA-N 0 0 147.174 0.100 40 0 ACABRN CC(C)([NH2+]C1CC1)C(=O)[O-] 37183351 166405080 /nfs/dbraw/zinc/40/50/80/166405080.db2.gz QMQLEZLLKYTKHG-UHFFFAOYSA-N 0 0 143.186 0.602 40 0 ACABRN CC(C)(O)[C@@H]1CC[C@@](C)(O)C[C@@H]1O 14588535 166409614 /nfs/dbraw/zinc/40/96/14/166409614.db2.gz JRNAYJOJYCECDH-KHQFGBGNSA-N 0 0 188.267 0.669 40 0 ACABRN CC(C)(O)[C@H]1CC[C@](C)(O)C[C@H]1O 86034568 166412749 /nfs/dbraw/zinc/41/27/49/166412749.db2.gz JRNAYJOJYCECDH-XKSSXDPKSA-N 0 0 188.267 0.669 40 0 biogenic,in-vitro ACABRN CC(C)(O)c1cccc(CO)n1 22016921 166412871 /nfs/dbraw/zinc/41/28/71/166412871.db2.gz XYZUUYCGBQQGRC-UHFFFAOYSA-N 0 0 167.208 0.801 40 0 ACABRN CC(C)(O)[C@H]1CC[C@@](C)(O)C[C@@H]1O 14588536 166412877 /nfs/dbraw/zinc/41/28/77/166412877.db2.gz JRNAYJOJYCECDH-OYNCUSHFSA-N 0 0 188.267 0.669 40 0 ACABRN CC(C)(O)[C@H]1CC[C@](C)(O)[C@@H](O)C1 2123339 166413216 /nfs/dbraw/zinc/41/32/16/166413216.db2.gz KANCZQSRUGHECB-NRPADANISA-N 0 0 188.267 0.669 40 0 endogenous,in-man ACABRN CC(C)=CCC[C@@](C)(O)[C@@H](O)CO 196107952 166414453 /nfs/dbraw/zinc/41/44/53/166414453.db2.gz AAUZPDAUBFXASQ-VHSXEESVSA-N 0 0 188.267 0.837 40 0 biogenic,in-vitro ACABRN CC(C)=CCC[C@](C)(O)[C@H](O)CO 36372690 166414800 /nfs/dbraw/zinc/41/48/00/166414800.db2.gz AAUZPDAUBFXASQ-ZJUUUORDSA-N 0 0 188.267 0.837 40 0 biogenic,in-vitro ACABRN CC(C)=CS(N)(=O)=O 112998907 166420122 /nfs/dbraw/zinc/42/01/22/166420122.db2.gz MEPMHODCRIIQKR-UHFFFAOYSA-N 0 0 135.188 0.199 40 0 ACABRN CC(C)C(=O)N1CC[C@H]2O[C@H]2C1 95097612 166423898 /nfs/dbraw/zinc/42/38/98/166423898.db2.gz YVDOZQNJHNGHQI-SFYZADRCSA-N 0 0 169.224 0.642 40 0 ACABRN CC(C)C(=O)N1C[C@H]2NOC[C@@H]2C1 96082169 166424625 /nfs/dbraw/zinc/42/46/25/166424625.db2.gz YZVQCFVQQRULIG-JGVFFNPUSA-N 0 0 184.239 0.004 40 0 ACABRN CC(C)C(=O)NC[C@H]1CO1 95097016 166425320 /nfs/dbraw/zinc/42/53/20/166425320.db2.gz JAKFQZQSAWOVCI-LURJTMIESA-N 0 0 143.186 0.157 40 0 ACABRN CC(C)C(=O)OCCO 1687872 166429019 /nfs/dbraw/zinc/42/90/19/166429019.db2.gz BEKXVQRVZUYDLK-UHFFFAOYSA-N 0 0 132.159 0.178 40 0 in-vitro ACABRN CC(C)CCn1ncnc1N 54404594 166456434 /nfs/dbraw/zinc/45/64/34/166456434.db2.gz CZQUDKOSEWNRMY-UHFFFAOYSA-N 0 0 154.217 0.906 40 0 ACABRN CC(C)CN1C[C@H](C)C(=O)NC1=O 5813651 166466028 /nfs/dbraw/zinc/46/60/28/166466028.db2.gz MTDFMKJQQUUCRK-ZETCQYMHSA-N 0 0 184.239 0.830 40 0 ACABRN CC(C)CNC(=O)c1nn(C)cc1N 2537282 166468112 /nfs/dbraw/zinc/46/81/12/166468112.db2.gz DKZCNHKWXXGWPV-UHFFFAOYSA-N 0 0 196.254 0.388 40 0 ACABRN CC(C)CNC(=O)c1cc(N)n[nH]1 70646787 166469542 /nfs/dbraw/zinc/46/95/42/166469542.db2.gz HCLUPUWLFFYUHL-UHFFFAOYSA-N 0 0 182.227 0.378 40 0 ACABRN CC(C)CNC=O 1687325 166470836 /nfs/dbraw/zinc/47/08/36/166470836.db2.gz XCTTVNSXEHWZBI-UHFFFAOYSA-N 0 0 101.149 0.388 40 0 ACABRN CC(C)CO[C@@H]1CCS(=O)(=O)C1 5613888 166478091 /nfs/dbraw/zinc/47/80/91/166478091.db2.gz IFOWIMXUWXLOPF-MRVPVSSYSA-N 0 0 192.280 0.846 40 0 ACABRN CC(C)COc1ccc(=O)n(C)n1 26463051 166479506 /nfs/dbraw/zinc/47/95/06/166479506.db2.gz GKXCZXUNDHZQTB-UHFFFAOYSA-N 0 0 182.223 0.815 40 0 ACABRN CC(C)C[C@@H](C)NN 19273002 166484460 /nfs/dbraw/zinc/48/44/60/166484460.db2.gz UNJASMJCUINBIS-ZCFIWIBFSA-N 0 0 116.208 0.884 40 0 ACABRN CC(C)C[C@H]1C=C([O-])NC(=[NH2+])N1 20134748 166495214 /nfs/dbraw/zinc/49/52/14/166495214.db2.gz CADOGKVSDSOXSO-LURJTMIESA-N 0 0 169.228 0.236 40 0 ACABRN CC(C)C[C@H]([NH3+])[C@H](O)CC(=O)[O-] 6358059 166495320 /nfs/dbraw/zinc/49/53/20/166495320.db2.gz DFVFTMTWCUHJBL-NKWVEPMBSA-N 0 0 175.228 0.195 40 0 ACABRN CC(C)Cn1nncc1CO 62301374 166505907 /nfs/dbraw/zinc/50/59/07/166505907.db2.gz IZMOCXGYEJFPQE-UHFFFAOYSA-N 0 0 155.201 0.426 40 0 ACABRN CC(C)[NH+]1CC(C(=O)[O-])C1 19091094 166516362 /nfs/dbraw/zinc/51/63/62/166516362.db2.gz GVMUGUGCWQHJGM-UHFFFAOYSA-N 0 0 143.186 0.411 40 0 ACABRN CC(C)N1C[C@@H](C)C(=O)NC1=S 6266158 166522820 /nfs/dbraw/zinc/52/28/20/166522820.db2.gz BQRHPWZILBKWFY-ZCFIWIBFSA-N 0 0 186.280 0.748 40 0 ACABRN CC(C)N1NC(C)(C)NC1=S 225352128 166528058 /nfs/dbraw/zinc/52/80/58/166528058.db2.gz GXQYERRGQXRUPZ-UHFFFAOYSA-N 0 0 173.285 0.826 40 0 ACABRN CC(C)NC(=O)c1cnn(C)c1N 34925392 166535920 /nfs/dbraw/zinc/53/59/20/166535920.db2.gz ZJZNLQYHOGNSLE-UHFFFAOYSA-N 0 0 182.227 0.141 40 0 ACABRN CC(C)NC(=O)c1cnc(N)s1 58084638 166535975 /nfs/dbraw/zinc/53/59/75/166535975.db2.gz IIQBQDKHLIXKDO-UHFFFAOYSA-N 0 0 185.252 0.864 40 0 ACABRN CC(C)N[N+](=O)[O-] 1668640 166550754 /nfs/dbraw/zinc/55/07/54/166550754.db2.gz VXHLQENBCTWQFL-UHFFFAOYSA-N 0 0 104.109 0.176 40 0 ACABRN CC(C)OC(=O)[C@@H]1CCC(=O)N1 4972403 166554308 /nfs/dbraw/zinc/55/43/08/166554308.db2.gz IZHXNBPKBCUDOZ-LURJTMIESA-N 0 0 171.196 0.217 40 0 ACABRN CC(C)OC(=O)c1cnn(C)c1 70286898 166555094 /nfs/dbraw/zinc/55/50/94/166555094.db2.gz ATOKELPBPLJSES-UHFFFAOYSA-N 0 0 168.196 0.985 40 0 ACABRN CC(C)OC(=O)c1cc(N)n(C)n1 39601657 166555501 /nfs/dbraw/zinc/55/55/01/166555501.db2.gz JAVHVQDAHMZTOF-UHFFFAOYSA-N 0 0 183.211 0.568 40 0 ACABRN CC(C)OC(=O)[C@H]1CCC(=O)N1 5760804 166555676 /nfs/dbraw/zinc/55/56/76/166555676.db2.gz IZHXNBPKBCUDOZ-ZCFIWIBFSA-N 0 0 171.196 0.217 40 0 ACABRN CC(C)OCc1cc(CO)nn1C 72226161 166558795 /nfs/dbraw/zinc/55/87/95/166558795.db2.gz YKSDOWKJSVUOJB-UHFFFAOYSA-N 0 0 184.239 0.837 40 0 ACABRN CC(C)OC[C@H](C)O 1640890 166559248 /nfs/dbraw/zinc/55/92/48/166559248.db2.gz AFHJYKBGDDJSRR-LURJTMIESA-N 0 0 118.176 0.792 40 0 ACABRN CC(C)Oc1cc(CO)on1 96529611 166561769 /nfs/dbraw/zinc/56/17/69/166561769.db2.gz BFDWDQUBBDTAAE-UHFFFAOYSA-N 0 0 157.169 0.954 40 0 ACABRN CC(C)Oc1cc(CO)nn1C 72226165 166562142 /nfs/dbraw/zinc/56/21/42/166562142.db2.gz AGYZPNBNAIZKBI-UHFFFAOYSA-N 0 0 170.212 0.700 40 0 ACABRN CC(C)S[C@H]1NC(=O)N(C)C1=O 2025403 166566450 /nfs/dbraw/zinc/56/64/50/166566450.db2.gz UFBBOWSCYXGFAL-RXMQYKEDSA-N 0 0 188.252 0.636 40 0 ACABRN CC(C)[C@@H](CC[NH3+])C(=O)[O-] 96029361 166574230 /nfs/dbraw/zinc/57/42/30/166574230.db2.gz APXBRLYSUBVYIT-ZCFIWIBFSA-N 0 0 145.202 0.692 40 0 ACABRN CC(C)[C@@H](O)C1(CO)CC1 32227402 166579611 /nfs/dbraw/zinc/57/96/11/166579611.db2.gz ZMQPBAKSPGTRII-SSDOTTSWSA-N 0 0 144.214 0.776 40 0 ACABRN CC(C)[C@@H]1CCC(=O)N1 39390957 166584343 /nfs/dbraw/zinc/58/43/43/166584343.db2.gz IASLVFGXHJQWAB-LURJTMIESA-N 0 0 127.187 0.921 40 0 in-vitro ACABRN CC(C)[C@@]1(C(=O)[O-])CCC[NH2+]1 144930374 166596175 /nfs/dbraw/zinc/59/61/75/166596175.db2.gz APLPDFBFHPXZBL-MRVPVSSYSA-N 0 0 157.213 0.849 40 0 ACABRN CC(C)[C@H]1C[C@]1([NH3+])C(=O)[O-] 39083154 166619731 /nfs/dbraw/zinc/61/97/31/166619731.db2.gz GFIRYOYQBKQVOL-IYSWYEEDSA-N 0 0 143.186 0.444 40 0 ACABRN CC(C)[C@]1(C(=O)[O-])CC[NH2+]C1 84326495 166621734 /nfs/dbraw/zinc/62/17/34/166621734.db2.gz HFZIHWZPKFWIBA-QMMMGPOBSA-N 0 0 157.213 0.707 40 0 ACABRN CC(C)[C@](C)(O)CO 1715447 166622291 /nfs/dbraw/zinc/62/22/91/166622291.db2.gz SQLSBTNINKQQPG-ZCFIWIBFSA-N 0 0 118.176 0.386 40 0 ACABRN CC(C)[C@H]1SCC(=O)NC1=O 2035544 166622657 /nfs/dbraw/zinc/62/26/57/166622657.db2.gz XKWZLNFFKKHOKD-ZCFIWIBFSA-N 0 0 173.237 0.401 40 0 ACABRN CC(C)c1cc(C(N)=O)n(C)n1 12398267 166625662 /nfs/dbraw/zinc/62/56/62/166625662.db2.gz CHAGYDNLVADKQR-UHFFFAOYSA-N 0 0 167.212 0.642 40 0 ACABRN CC(C)c1nn(CCO)c(N)c1N 96527733 166644656 /nfs/dbraw/zinc/64/46/56/166644656.db2.gz ACJHDINQZYUQHV-UHFFFAOYSA-N 0 0 184.243 0.163 40 0 ACABRN CC(C)c1nn(C)c(N)c1N 85021919 166645710 /nfs/dbraw/zinc/64/57/10/166645710.db2.gz YUCKYLJJJATPKX-UHFFFAOYSA-N 0 0 154.217 0.708 40 0 ACABRN CC(C)n1cc(C(N)=O)c(N)n1 95836892 166650469 /nfs/dbraw/zinc/65/04/69/166650469.db2.gz VNFSQXDQSLIOMP-UHFFFAOYSA-N 0 0 168.200 0.145 40 0 ACABRN CC(C)n1cc2c(N)ncnc2n1 8616783 166651316 /nfs/dbraw/zinc/65/13/16/166651316.db2.gz PERFWRNKWQXMCO-UHFFFAOYSA-N 0 0 177.211 0.989 40 0 ACABRN CC(C)n1nc(N)cc1CO 72209461 166652879 /nfs/dbraw/zinc/65/28/79/166652879.db2.gz SZQPZNQNBARPRJ-UHFFFAOYSA-N 0 0 155.201 0.539 40 0 in-vitro ACABRN CC(C)n1nncc1CO 62296815 166653133 /nfs/dbraw/zinc/65/31/33/166653133.db2.gz KYMXBKVFBSWWIB-UHFFFAOYSA-N 0 0 141.174 0.351 40 0 ACABRN CC([C@H](C)O)[C@@H](C)O 17324747 166655397 /nfs/dbraw/zinc/65/53/97/166655397.db2.gz RBQLGIKHSXQZTB-GOHHTPAQSA-N 0 0 118.176 0.384 40 0 ACABRN CC1(C)CC(=O)[C@@H]2O[C@@H]21 1590701 166667925 /nfs/dbraw/zinc/66/79/25/166667925.db2.gz DSMNTAYOVMLXSY-WDSKDSINSA-N 0 0 126.155 0.753 40 0 ACABRN CC1(C)C[C@@H](C(N)=O)C(C)(C)N1O 156922 166685353 /nfs/dbraw/zinc/68/53/53/166685353.db2.gz UXDLYVBMRUIQCX-LURJTMIESA-N 0 0 186.255 0.740 40 0 in-vitro ACABRN CC1(C)CS(=O)(=O)CC1=O 4403759 166686071 /nfs/dbraw/zinc/68/60/71/166686071.db2.gz LLTBHDVGWXIAFE-UHFFFAOYSA-N 0 0 162.210 0.010 40 0 ACABRN CC1(C)C[C@H](O)[C@@H]2O[C@@H]2C1 5706437 166689870 /nfs/dbraw/zinc/68/98/70/166689870.db2.gz OFYFZVMSDXIGBY-XVMARJQXSA-N 0 0 142.198 0.935 40 0 ACABRN CC1(C)OC[C@@H](CCCO)O1 2048735 166696279 /nfs/dbraw/zinc/69/62/79/166696279.db2.gz BSLDYXOPGSOQGZ-SSDOTTSWSA-N 0 0 160.213 0.910 40 0 ACABRN CC1(C)OC[C@H](C(C)(C)O)O1 39378331 166696374 /nfs/dbraw/zinc/69/63/74/166696374.db2.gz LDCYESWCZOFOEJ-ZCFIWIBFSA-N 0 0 160.213 0.909 40 0 ACABRN CC1(C)SCC[NH2+][C@H]1C(=O)[O-] 39402171 166697387 /nfs/dbraw/zinc/69/73/87/166697387.db2.gz PPNGSCRYZMXTEK-YFKPBYRVSA-N 0 0 175.253 0.555 40 0 ACABRN CC1(C)O[C@H]2[C@H]3C[C@H](C(=O)N3)[C@H]2O1 4284315 166698116 /nfs/dbraw/zinc/69/81/16/166698116.db2.gz CSGIROCFQXHTKS-WNJXEPBRSA-N 0 0 183.207 0.025 40 0 ACABRN CC1(C)[C@@H]2CC[C@@](C(N)=O)(C2)[C@@H]1O 39281251 166699805 /nfs/dbraw/zinc/69/98/05/166699805.db2.gz UUBGCPAHCMEYAN-BRDIYROLSA-N 0 0 183.251 0.659 40 0 ACABRN CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)OC2=O 407357 166703431 /nfs/dbraw/zinc/70/34/31/166703431.db2.gz GBVNYFRWPFCGSF-ZJUUUORDSA-N 0 0 197.234 0.594 40 0 ACABRN CC1(CC(=O)[O-])CC[NH2+]CC1 95635141 166704339 /nfs/dbraw/zinc/70/43/39/166704339.db2.gz KZMUVGOEULZHPF-UHFFFAOYSA-N 0 0 157.213 0.851 40 0 in-vitro ACABRN CC1([C@H]2CCOC2=O)OCCO1 163399 166710761 /nfs/dbraw/zinc/71/07/61/166710761.db2.gz NKWSNJKDBPIKDZ-LURJTMIESA-N 0 0 172.180 0.313 40 0 ACABRN CC12OCCN1CCO2 19877805 166711430 /nfs/dbraw/zinc/71/14/30/166711430.db2.gz KHOIKDYOXYOKBX-UHFFFAOYSA-N 0 0 129.159 0.023 40 0 ACABRN CC1=CC(C)(C)NC(=S)N1NC=O 5416294 166720097 /nfs/dbraw/zinc/72/00/97/166720097.db2.gz QHVOCYMWSZBWHB-UHFFFAOYSA-N 0 0 199.279 0.520 40 0 ACABRN CC1=CSCC(=O)N1 3846685 166731115 /nfs/dbraw/zinc/73/11/15/166731115.db2.gz GYYVFGWKPDSNLK-UHFFFAOYSA-N 0 0 129.184 0.711 40 0 ACABRN CC1COC1 32167244 166753522 /nfs/dbraw/zinc/75/35/22/166753522.db2.gz VJQHJNIGWOABDZ-UHFFFAOYSA-N 0 0 72.107 0.653 40 0 ACABRN CCC(=O)C=O 18118065 166755748 /nfs/dbraw/zinc/75/57/48/166755748.db2.gz RWHQMRRVZJSKGX-UHFFFAOYSA-N 0 0 86.090 0.164 40 0 ACABRN CCC(=O)Cc1cnccn1 1675675 166759775 /nfs/dbraw/zinc/75/97/75/166759775.db2.gz HZFNSKIEYYLTCK-UHFFFAOYSA-N 0 0 150.181 0.998 40 0 ACABRN CCC(=O)N1CC[C@H](n2nccn2)C1 240122469 166763883 /nfs/dbraw/zinc/76/38/83/166763883.db2.gz VZKDLOWWJZSUMT-QMMMGPOBSA-N 0 0 194.238 0.462 40 0 ACABRN CCC(=O)NC[C@@H]1CCCO1 5416865 166765864 /nfs/dbraw/zinc/76/58/64/166765864.db2.gz SNLRYUGDUCPNDC-ZETCQYMHSA-N 0 0 157.213 0.692 40 0 ACABRN CCC(=O)NC[C@H]1CCCO1 5416869 166765925 /nfs/dbraw/zinc/76/59/25/166765925.db2.gz SNLRYUGDUCPNDC-SSDOTTSWSA-N 0 0 157.213 0.692 40 0 ACABRN CCC(=O)OCCOC(=O)CC 1648295 166770644 /nfs/dbraw/zinc/77/06/44/166770644.db2.gz UMNVUZRZKPVECS-UHFFFAOYSA-N 0 0 174.196 0.893 40 0 ACABRN CCC(C)(C)NC(=O)COC 17673674 166781855 /nfs/dbraw/zinc/78/18/55/166781855.db2.gz RYMGULSSFCCLJX-UHFFFAOYSA-N 0 0 159.229 0.938 40 0 ACABRN CCC(CC)C(=O)NC[C@@H]1CO1 95097067 166788649 /nfs/dbraw/zinc/78/86/49/166788649.db2.gz PIISSCVQLIFUAZ-MRVPVSSYSA-N 0 0 171.240 0.938 40 0 ACABRN CCC1(CC)SCC(=O)NC1=O 1752187 166804870 /nfs/dbraw/zinc/80/48/70/166804870.db2.gz YPYUHXDMZLQHRP-UHFFFAOYSA-N 0 0 187.264 0.935 40 0 ACABRN CCC1(CC)C(=O)NCCNC1=O 4972496 166804907 /nfs/dbraw/zinc/80/49/07/166804907.db2.gz DMXGDHINDUZNDJ-UHFFFAOYSA-N 0 0 184.239 0.039 40 0 ACABRN CCC1(CC)C(=O)NN=C1N 39059633 166805562 /nfs/dbraw/zinc/80/55/62/166805562.db2.gz MBKYZNZXSHKNED-UHFFFAOYSA-N 0 0 155.201 0.195 40 0 ACABRN CCc1cc(=O)[nH][nH]1 100153696 166810272 /nfs/dbraw/zinc/81/02/72/166810272.db2.gz AOZOUSZEPXLSLV-UHFFFAOYSA-N 0 0 112.132 0.272 40 0 in-vitro ACABRN CCC1=NNC(=S)NN1 49474176 166810549 /nfs/dbraw/zinc/81/05/49/166810549.db2.gz NIPDRIOHDUTWBB-UHFFFAOYSA-N 0 0 144.203 0.104 40 0 ACABRN CCC1=C(C)[C@@H](O)C(=O)O1 100063364 166810630 /nfs/dbraw/zinc/81/06/30/166810630.db2.gz ZZWOFATXVNKRIR-ZCFIWIBFSA-N 0 0 142.154 0.588 40 0 ACABRN CCC1=C(C)C(=O)NC1=O 5509277 166811465 /nfs/dbraw/zinc/81/14/65/166811465.db2.gz CUBICSJJYOPOIA-UHFFFAOYSA-N 0 0 139.154 0.369 40 0 ACABRN CCCC(=O)Nc1nnn(CCC)n1 569374 166833015 /nfs/dbraw/zinc/83/30/15/166833015.db2.gz URDZVYLKQDEUBQ-UHFFFAOYSA-N 0 0 197.242 0.822 40 0 ACABRN CCCCCNC(=O)C(=O)NC 9994420 166864252 /nfs/dbraw/zinc/86/42/52/166864252.db2.gz VGHPYFVZODSOSS-UHFFFAOYSA-N 0 0 172.228 0.039 40 0 ACABRN CCCCCSC(=O)C(N)=O 1716298 166870947 /nfs/dbraw/zinc/87/09/47/166870947.db2.gz KUNOACRQHUMONW-UHFFFAOYSA-N 0 0 175.253 0.922 40 0 ACABRN CCCCN1CCC(=O)NC1=O 4721998 166888320 /nfs/dbraw/zinc/88/83/20/166888320.db2.gz SAZPCUUICLFRKE-UHFFFAOYSA-N 0 0 170.212 0.728 40 0 ACABRN CCCCN1C(=O)CCC1=O 1670497 166888830 /nfs/dbraw/zinc/88/88/30/166888830.db2.gz HKAIIKVJIRPASO-UHFFFAOYSA-N 0 0 155.197 0.936 40 0 ACABRN CCCCNC(=O)C(=O)NCCC 3072883 166894326 /nfs/dbraw/zinc/89/43/26/166894326.db2.gz HPMVGNKQFCMCSD-UHFFFAOYSA-N 0 0 186.255 0.429 40 0 ACABRN CCCCNC(=O)CN1CCCC1=O 74695940 166895281 /nfs/dbraw/zinc/89/52/81/166895281.db2.gz ZVCLTRZZWUXJEI-UHFFFAOYSA-N 0 0 198.266 0.525 40 0 ACABRN CCCCNC(=O)[C@H](C)O 5552318 166896097 /nfs/dbraw/zinc/89/60/97/166896097.db2.gz YYPXVBKQCDCNCD-LURJTMIESA-N 0 0 145.202 0.284 40 0 ACABRN CCCCNC(=O)c1nn(C)cc1N 2537283 166896806 /nfs/dbraw/zinc/89/68/06/166896806.db2.gz MVGPHEVFBIXQMA-UHFFFAOYSA-N 0 0 196.254 0.532 40 0 ACABRN CCCC[NH2+]CCC(=O)[O-] 20303529 166898010 /nfs/dbraw/zinc/89/80/10/166898010.db2.gz BTKUVAFAEJMOIG-UHFFFAOYSA-N 0 0 145.202 0.851 40 0 ACABRN CCCCNS(=O)(=O)CC 6042677 166901727 /nfs/dbraw/zinc/90/17/27/166901727.db2.gz DQZAACNDQCRFPF-UHFFFAOYSA-N 0 0 165.258 0.726 40 0 ACABRN CCCCNc1cc(=O)[nH]c(=O)n1C 2023522 166902790 /nfs/dbraw/zinc/90/27/90/166902790.db2.gz KWGCVSPNCLKUOP-UHFFFAOYSA-N 0 0 197.238 0.286 40 0 ACABRN CCCCNc1cc(C(N)=O)n(C)n1 256051898 166903898 /nfs/dbraw/zinc/90/38/98/166903898.db2.gz KZACJKXQXOMJRX-UHFFFAOYSA-N 0 0 196.254 0.731 40 0 ACABRN CCCCOCC(=O)OC 1566420 166905225 /nfs/dbraw/zinc/90/52/25/166905225.db2.gz BKFQHFFZHGUTEZ-UHFFFAOYSA-N 0 0 146.186 0.976 40 0 ACABRN CCCCOC(=O)[C@H]1CCC(=O)N1 4976227 166906182 /nfs/dbraw/zinc/90/61/82/166906182.db2.gz QBBAJUQOYIURHA-SSDOTTSWSA-N 0 0 185.223 0.608 40 0 ACABRN CCCCOCCOC[C@@H](O)CO 5420364 166907126 /nfs/dbraw/zinc/90/71/26/166907126.db2.gz MXYFKCXJUTWHLU-VIFPVBQESA-N 0 0 192.255 0.173 40 0 ACABRN CCCCS(=O)(=O)NC[C@H]1CO1 95097010 166912777 /nfs/dbraw/zinc/91/27/77/166912777.db2.gz KRUPDYOPUIYEED-ZETCQYMHSA-N 0 0 193.268 0.105 40 0 ACABRN CCCC[C@H]1NC(=S)N(C)C1=O 2522500 166929300 /nfs/dbraw/zinc/92/93/00/166929300.db2.gz LOKAZAAHJOOIAP-ZCFIWIBFSA-N 0 0 186.280 0.892 40 0 ACABRN CCCCc1[nH]nc(N)c1N 96527719 166931572 /nfs/dbraw/zinc/93/15/72/166931572.db2.gz WDJMRTBZOVVPPF-UHFFFAOYSA-N 0 0 154.217 0.917 40 0 ACABRN CCCCc1nn(CCO)c(N)c1N 96527741 166933640 /nfs/dbraw/zinc/93/36/40/166933640.db2.gz WPEWNUXUKJAZES-UHFFFAOYSA-N 0 0 198.270 0.382 40 0 ACABRN CCCNC=C1CC(=O)N(C)C1=O 5464670 166958417 /nfs/dbraw/zinc/95/84/17/166958417.db2.gz DOMIZIIXPOZYCQ-VOTSOKGWSA-N 0 0 182.223 0.259 40 0 ACABRN CCCNC(=O)C(=O)NCC(C)C 3072884 166975631 /nfs/dbraw/zinc/97/56/31/166975631.db2.gz NVFWITWXRDKLJF-UHFFFAOYSA-N 0 0 186.255 0.285 40 0 ACABRN CCCNC(=O)CN1CCCC1=O 70186870 166976814 /nfs/dbraw/zinc/97/68/14/166976814.db2.gz NIHZCQSMKJPBRZ-UHFFFAOYSA-N 0 0 184.239 0.135 40 0 ACABRN CCCNC(=O)N(C)C 5951870 166977024 /nfs/dbraw/zinc/97/70/24/166977024.db2.gz LZJHACNNMBYMSO-UHFFFAOYSA-N 0 0 130.191 0.668 40 0 ACABRN CCCNC(=O)N1CCOCC1 5951880 166978283 /nfs/dbraw/zinc/97/82/83/166978283.db2.gz QUXVYOCAUKISSI-UHFFFAOYSA-N 0 0 172.228 0.438 40 0 ACABRN CCCNC(=O)NO 4809127 166979920 /nfs/dbraw/zinc/97/99/20/166979920.db2.gz AFPCHXICZQCREU-UHFFFAOYSA-N 0 0 118.136 0.085 40 0 ACABRN CCCNC(=O)c1cnco1 82298416 166981735 /nfs/dbraw/zinc/98/17/35/166981735.db2.gz SAPUBQYSLGOPQO-UHFFFAOYSA-N 0 0 154.169 0.814 40 0 ACABRN CCCNC(=O)c1c(N)cnn1CC 2537324 166982847 /nfs/dbraw/zinc/98/28/47/166982847.db2.gz QNVNYODNIJXPHA-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCCNc1c(NCCC)c(=O)c1=O 100018641 167006260 /nfs/dbraw/zinc/00/62/60/167006260.db2.gz UTZZNRIBRJQNQK-UHFFFAOYSA-N 0 0 196.250 0.926 40 0 ACABRN CCCNc1cc(=O)nc(N)[nH]1 16991226 167006578 /nfs/dbraw/zinc/00/65/78/167006578.db2.gz WKFOPDFMPKTJIP-UHFFFAOYSA-N 0 0 168.200 0.174 40 0 ACABRN CCCN[N+](=O)[O-] 1668639 167007082 /nfs/dbraw/zinc/00/70/82/167007082.db2.gz MCROFHCOHPROAE-UHFFFAOYSA-N 0 0 104.109 0.178 40 0 ACABRN CCCNc1ccn(CCO)n1 256052515 167007723 /nfs/dbraw/zinc/00/77/23/167007723.db2.gz NPYSWTFNRGPXMY-UHFFFAOYSA-N 0 0 169.228 0.697 40 0 ACABRN CCCNc1nnnn1CCC 1712719 167008267 /nfs/dbraw/zinc/00/82/67/167008267.db2.gz ZRJYFAAZUVISFB-UHFFFAOYSA-N 0 0 169.232 0.905 40 0 ACABRN CCCNc1cnn(CCO)c1 256052130 167008270 /nfs/dbraw/zinc/00/82/70/167008270.db2.gz MAGOXTVPPZGYRW-UHFFFAOYSA-N 0 0 169.228 0.697 40 0 ACABRN CCCNc1ncnc2c1nnn2C 4941853 167009652 /nfs/dbraw/zinc/00/96/52/167009652.db2.gz UHKXWQATSFIFJR-UHFFFAOYSA-N 0 0 192.226 0.580 40 0 ACABRN CCCNc1nn(C)cc1N 95836701 167009672 /nfs/dbraw/zinc/00/96/72/167009672.db2.gz WTGPRFMRWJXMMZ-UHFFFAOYSA-N 0 0 154.217 0.824 40 0 ACABRN CCCOCC(=O)OC 1566419 167010130 /nfs/dbraw/zinc/01/01/30/167010130.db2.gz AVVSSORVCLNBOS-UHFFFAOYSA-N 0 0 132.159 0.586 40 0 ACABRN CCCOC(=O)CC[C@@H]([NH3+])C(=O)[O-] 2042168 167011806 /nfs/dbraw/zinc/01/18/06/167011806.db2.gz IPFIRMZJPLFVCD-ZCFIWIBFSA-N 0 0 189.211 0.132 40 0 ACABRN CCCOC(=O)CC[C@H]([NH3+])C(=O)[O-] 1747796 167012297 /nfs/dbraw/zinc/01/22/97/167012297.db2.gz IPFIRMZJPLFVCD-LURJTMIESA-N 0 0 189.211 0.132 40 0 ACABRN CCCOC(=O)NCCO 1686344 167012595 /nfs/dbraw/zinc/01/25/95/167012595.db2.gz QACFTHQWWFYKBZ-UHFFFAOYSA-N 0 0 147.174 0.115 40 0 ACABRN CCCOCc1cc(=O)[nH]c(CO)n1 95093989 167013465 /nfs/dbraw/zinc/01/34/65/167013465.db2.gz XUWAZLHKWQJLII-UHFFFAOYSA-N 0 0 198.222 0.189 40 0 ACABRN CCCOCc1cn[nH]n1 5501836 167013854 /nfs/dbraw/zinc/01/38/54/167013854.db2.gz HEHMMWZUVDHFDI-UHFFFAOYSA-N 0 0 141.174 0.731 40 0 ACABRN CCCOCCC(=O)CO 1683840 167014183 /nfs/dbraw/zinc/01/41/83/167014183.db2.gz BSHOWIKZRVQNRD-UHFFFAOYSA-N 0 0 146.186 0.365 40 0 ACABRN CCCOCCOCCOCCO 19075767 167014906 /nfs/dbraw/zinc/01/49/06/167014906.db2.gz KCBPVRDDYVJQHA-UHFFFAOYSA-N 0 0 192.255 0.439 40 0 ACABRN CCCOCc1cc(CO)nn1C 72226162 167015472 /nfs/dbraw/zinc/01/54/72/167015472.db2.gz RFUOADFBUFLRFC-UHFFFAOYSA-N 0 0 184.239 0.839 40 0 ACABRN CCCO[C@H]1CCS(=O)(=O)C1 5193795 167015815 /nfs/dbraw/zinc/01/58/15/167015815.db2.gz ICUWBSAQKRJBKU-ZETCQYMHSA-N 0 0 178.253 0.600 40 0 ACABRN CCCOc1cc(CO)nn1C 72226166 167016577 /nfs/dbraw/zinc/01/65/77/167016577.db2.gz HQHNMPOUKDZZAG-UHFFFAOYSA-N 0 0 170.212 0.701 40 0 ACABRN CCCO[C@@H]1CCS(=O)(=O)C1 5193791 167016997 /nfs/dbraw/zinc/01/69/97/167016997.db2.gz ICUWBSAQKRJBKU-SSDOTTSWSA-N 0 0 178.253 0.600 40 0 ACABRN CCCOc1ccc(C(N)=O)cn1 70453838 167019745 /nfs/dbraw/zinc/01/97/45/167019745.db2.gz GNLSARRUAMAMKA-UHFFFAOYSA-N 0 0 180.207 0.969 40 0 ACABRN CCCOc1n[nH]c(N)n1 59809956 167020962 /nfs/dbraw/zinc/02/09/62/167020962.db2.gz SKINEBSZIBGEOW-UHFFFAOYSA-N 0 0 142.162 0.176 40 0 ACABRN CCCOc1ncc(N)cn1 40456134 167020999 /nfs/dbraw/zinc/02/09/99/167020999.db2.gz GPYXCSDWNVUMLD-UHFFFAOYSA-N 0 0 153.185 0.848 40 0 ACABRN CCCOc1ncncc1N 86926686 167021186 /nfs/dbraw/zinc/02/11/86/167021186.db2.gz FUOKKWVWQISCNG-UHFFFAOYSA-N 0 0 153.185 0.848 40 0 ACABRN CCCOc1nn(C)cc1N 95836668 167021577 /nfs/dbraw/zinc/02/15/77/167021577.db2.gz XXKJMJRHMTYPLR-UHFFFAOYSA-N 0 0 155.201 0.791 40 0 ACABRN CCCS(=O)(=O)N1CCCC1 1732380 167021939 /nfs/dbraw/zinc/02/19/39/167021939.db2.gz OFHXXQISSLUHJI-UHFFFAOYSA-N 0 0 177.269 0.822 40 0 ACABRN CCCOc1cnc(N)nc1 1670184 167022031 /nfs/dbraw/zinc/02/20/31/167022031.db2.gz JCKHSOMIXYGMOX-UHFFFAOYSA-N 0 0 153.185 0.848 40 0 ACABRN CCCOc1cnc(N)[nH]c1=O 3130144 167022342 /nfs/dbraw/zinc/02/23/42/167022342.db2.gz SDIJBDCRHVHBJD-UHFFFAOYSA-N 0 0 169.184 0.141 40 0 ACABRN CCCS(=O)(=O)CCN(C)C 1722062 167022817 /nfs/dbraw/zinc/02/28/17/167022817.db2.gz OMTIZAYEEKDJMP-UHFFFAOYSA-N 0 0 179.285 0.373 40 0 ACABRN CCCSCC[C@@H]([NH3+])C(=O)[O-] 5785338 167025138 /nfs/dbraw/zinc/02/51/38/167025138.db2.gz MFCVASZUOWEOHT-ZCFIWIBFSA-N 0 0 177.269 0.932 40 0 ACABRN CCCSCC[C@H]([NH3+])C(=O)[O-] 1593804 167025200 /nfs/dbraw/zinc/02/52/00/167025200.db2.gz MFCVASZUOWEOHT-LURJTMIESA-N 0 0 177.269 0.932 40 0 ACABRN CCCSc1nncn1N 107543801 167025810 /nfs/dbraw/zinc/02/58/10/167025810.db2.gz XHOLOQCEPGYRAB-UHFFFAOYSA-N 0 0 158.230 0.494 40 0 ACABRN CCC[C@@H](C(=O)OC)N(C)C 22538628 167025851 /nfs/dbraw/zinc/02/58/51/167025851.db2.gz DNFASQKAGFMPMN-ZETCQYMHSA-N 0 0 159.229 0.890 40 0 ACABRN CCCSc1nnc(C)n1N 5411335 167026525 /nfs/dbraw/zinc/02/65/25/167026525.db2.gz NPIYGPHMYKNLEC-UHFFFAOYSA-N 0 0 172.257 0.802 40 0 ACABRN CCC[C@@H](C)COC(=O)CO 1719265 167028381 /nfs/dbraw/zinc/02/83/81/167028381.db2.gz HUQFJWPFFAJMEH-SSDOTTSWSA-N 0 0 160.213 0.958 40 0 ACABRN CCC[C@@H](C)CNN 20252012 167029220 /nfs/dbraw/zinc/02/92/20/167029220.db2.gz QAAYYKJZYFIYES-ZCFIWIBFSA-N 0 0 116.208 0.886 40 0 ACABRN CCC[C@@H](C)NC(=O)c1cc(N)n[nH]1 70646848 167032529 /nfs/dbraw/zinc/03/25/29/167032529.db2.gz IEEQJCLJUDSIEI-ZCFIWIBFSA-N 0 0 196.254 0.910 40 0 ACABRN CCC[C@@H](C)NC(=O)COC 70224931 167034039 /nfs/dbraw/zinc/03/40/39/167034039.db2.gz IAOFZQSOBJEFTI-SSDOTTSWSA-N 0 0 159.229 0.938 40 0 ACABRN CCC[C@@H](C)NN 19275710 167034633 /nfs/dbraw/zinc/03/46/33/167034633.db2.gz CSJBVJNWPQVWQP-RXMQYKEDSA-N 0 0 102.181 0.638 40 0 ACABRN CCC[C@@H](C)NS(C)(=O)=O 5793882 167035714 /nfs/dbraw/zinc/03/57/14/167035714.db2.gz XZWXEYMNTULFCT-ZCFIWIBFSA-N 0 0 165.258 0.724 40 0 ACABRN CCC[C@@H](CCOC)CNN 85396650 167040761 /nfs/dbraw/zinc/04/07/61/167040761.db2.gz HOIJFYAAZNBITQ-QMMMGPOBSA-N 0 0 160.261 0.903 40 0 ACABRN CCC[C@@H](F)[C@H]([NH3+])C(=O)[O-] 2555195 167044041 /nfs/dbraw/zinc/04/40/41/167044041.db2.gz HUPVCGRDUVJYEN-UHNVWZDZSA-N 0 0 149.165 0.537 40 0 ACABRN CCC[C@@H](F)[C@@H]([NH3+])C(=O)[O-] 4334535 167045537 /nfs/dbraw/zinc/04/55/37/167045537.db2.gz HUPVCGRDUVJYEN-RFZPGFLSSA-N 0 0 149.165 0.537 40 0 ACABRN CCC[C@@H](O)C(=O)OC 34598919 167050060 /nfs/dbraw/zinc/05/00/60/167050060.db2.gz QCZPJJIXHJSOMY-RXMQYKEDSA-N 0 0 132.159 0.320 40 0 ACABRN CCCc1c(C)[nH][nH]c1=O 100018778 167050271 /nfs/dbraw/zinc/05/02/71/167050271.db2.gz FDIDKUSZKOGUBJ-LURJTMIESA-N 0 0 140.186 0.908 40 0 ACABRN CCC[C@@H](OC)C(=O)OC 22538733 167050842 /nfs/dbraw/zinc/05/08/42/167050842.db2.gz NHTDLPGAPVMZMC-ZCFIWIBFSA-N 0 0 146.186 0.975 40 0 ACABRN CCC[C@@H](O)C1(CO)CC1 96527216 167051514 /nfs/dbraw/zinc/05/15/14/167051514.db2.gz ZBJREHCZDXIYOA-SSDOTTSWSA-N 0 0 144.214 0.920 40 0 ACABRN CCC[C@@H]1OCCN1CCO 1713944 167057018 /nfs/dbraw/zinc/05/70/18/167057018.db2.gz VCDQZZAJXYMRHZ-QMMMGPOBSA-N 0 0 159.229 0.437 40 0 ACABRN CCC[C@@](C)([NH2+]C)C(=O)[O-] 37118416 167058497 /nfs/dbraw/zinc/05/84/97/167058497.db2.gz HVVCAOIEJDVNIH-SSDOTTSWSA-N 0 0 145.202 0.849 40 0 ACABRN CCC[C@@]([NH3+])(CC)C(=O)[O-] 6381097 167058791 /nfs/dbraw/zinc/05/87/91/167058791.db2.gz LBGMPMJSIJSELV-ZETCQYMHSA-N 0 0 145.202 0.979 40 0 in-vitro ACABRN CCC[C@@](C)(CO)COC(N)=O 1700894 167059897 /nfs/dbraw/zinc/05/98/97/167059897.db2.gz YLMQVJBJTFVYNN-QMMMGPOBSA-N 0 0 175.228 0.880 40 0 in-vitro ACABRN CCC[C@@]1(CC)NC(=O)NC1=O 1667524 167060966 /nfs/dbraw/zinc/06/09/66/167060966.db2.gz ISEBSLIJAOGQIX-MRVPVSSYSA-N 0 0 170.212 0.775 40 0 ACABRN CCC[C@H](C(=O)OC)N(C)C 22538624 167061020 /nfs/dbraw/zinc/06/10/20/167061020.db2.gz DNFASQKAGFMPMN-SSDOTTSWSA-N 0 0 159.229 0.890 40 0 ACABRN CCC[C@H](C)CNN 20252014 167065349 /nfs/dbraw/zinc/06/53/49/167065349.db2.gz QAAYYKJZYFIYES-LURJTMIESA-N 0 0 116.208 0.886 40 0 ACABRN CCC[C@H](C)NC(=O)COC 70224933 167066254 /nfs/dbraw/zinc/06/62/54/167066254.db2.gz IAOFZQSOBJEFTI-ZETCQYMHSA-N 0 0 159.229 0.938 40 0 ACABRN CCC[C@H](C)COC(=O)CO 2036447 167069021 /nfs/dbraw/zinc/06/90/21/167069021.db2.gz HUQFJWPFFAJMEH-ZETCQYMHSA-N 0 0 160.213 0.958 40 0 ACABRN CCC[C@H](C)NN 19275712 167069628 /nfs/dbraw/zinc/06/96/28/167069628.db2.gz CSJBVJNWPQVWQP-YFKPBYRVSA-N 0 0 102.181 0.638 40 0 ACABRN CCC[C@H](C)NS(C)(=O)=O 5794044 167071497 /nfs/dbraw/zinc/07/14/97/167071497.db2.gz XZWXEYMNTULFCT-LURJTMIESA-N 0 0 165.258 0.724 40 0 ACABRN CCC[C@H](C)NC(=O)c1cc(N)n[nH]1 70646849 167071549 /nfs/dbraw/zinc/07/15/49/167071549.db2.gz IEEQJCLJUDSIEI-LURJTMIESA-N 0 0 196.254 0.910 40 0 ACABRN CCC[C@H](CCOC)CNN 85396652 167075193 /nfs/dbraw/zinc/07/51/93/167075193.db2.gz HOIJFYAAZNBITQ-MRVPVSSYSA-N 0 0 160.261 0.903 40 0 ACABRN CCC[C@H](F)[C@@H]([NH3+])C(=O)[O-] 4334534 167079013 /nfs/dbraw/zinc/07/90/13/167079013.db2.gz HUPVCGRDUVJYEN-CRCLSJGQSA-N 0 0 149.165 0.537 40 0 ACABRN CCC[C@H](F)[C@H]([NH3+])C(=O)[O-] 4334533 167079667 /nfs/dbraw/zinc/07/96/67/167079667.db2.gz HUPVCGRDUVJYEN-WHFBIAKZSA-N 0 0 149.165 0.537 40 0 ACABRN CCC[C@H](NC)C(=O)OC 96299014 167082897 /nfs/dbraw/zinc/08/28/97/167082897.db2.gz VDBZJMVINLMORV-LURJTMIESA-N 0 0 145.202 0.548 40 0 ACABRN CCC[C@H](O)C(=O)OC 38915875 167084699 /nfs/dbraw/zinc/08/46/99/167084699.db2.gz QCZPJJIXHJSOMY-YFKPBYRVSA-N 0 0 132.159 0.320 40 0 ACABRN CCC[C@H](O)C1(CO)CC1 96527215 167085073 /nfs/dbraw/zinc/08/50/73/167085073.db2.gz ZBJREHCZDXIYOA-ZETCQYMHSA-N 0 0 144.214 0.920 40 0 ACABRN CCC[C@H](OC)C(=O)OC 22538736 167086888 /nfs/dbraw/zinc/08/68/88/167086888.db2.gz NHTDLPGAPVMZMC-LURJTMIESA-N 0 0 146.186 0.975 40 0 ACABRN CCCc1c(C)[nH][nH]c1=O 100018774 167088903 /nfs/dbraw/zinc/08/89/03/167088903.db2.gz FDIDKUSZKOGUBJ-ZCFIWIBFSA-N 0 0 140.186 0.908 40 0 ACABRN CCC[C@H]1OCCN1CCO 2036513 167089995 /nfs/dbraw/zinc/08/99/95/167089995.db2.gz VCDQZZAJXYMRHZ-MRVPVSSYSA-N 0 0 159.229 0.437 40 0 ACABRN CCC[C@](C)(CO)COC(N)=O 5561268 167092217 /nfs/dbraw/zinc/09/22/17/167092217.db2.gz YLMQVJBJTFVYNN-MRVPVSSYSA-N 0 0 175.228 0.880 40 0 in-vitro ACABRN CCC[C@](C)([NH2+]C)C(=O)[O-] 37118415 167093242 /nfs/dbraw/zinc/09/32/42/167093242.db2.gz HVVCAOIEJDVNIH-ZETCQYMHSA-N 0 0 145.202 0.849 40 0 ACABRN CCC[C@]([NH3+])(CC)C(=O)[O-] 1674864 167093476 /nfs/dbraw/zinc/09/34/76/167093476.db2.gz LBGMPMJSIJSELV-SSDOTTSWSA-N 0 0 145.202 0.979 40 0 in-vitro ACABRN CCCc1[nH]c(=O)[nH]c(=O)c1Cl 1689132 167097846 /nfs/dbraw/zinc/09/78/46/167097846.db2.gz DBCBWEHSEHOVPW-UHFFFAOYSA-N 0 0 188.614 0.669 40 0 ACABRN CCCc1cc(=O)[nH]c(COC)n1 44390473 167099438 /nfs/dbraw/zinc/09/94/38/167099438.db2.gz GASDYEBAOXWCKV-UHFFFAOYSA-N 0 0 182.223 0.869 40 0 ACABRN CCCc1cc(=O)[nH]c(=O)[nH]1 1689129 167099522 /nfs/dbraw/zinc/09/95/22/167099522.db2.gz IMUTYIOWQFQGIC-UHFFFAOYSA-N 0 0 154.169 0.016 40 0 ACABRN CCCc1cc(C(N)=O)n(C)n1 71261605 167099754 /nfs/dbraw/zinc/09/97/54/167099754.db2.gz WFHKPDAMAJYBCK-UHFFFAOYSA-N 0 0 167.212 0.472 40 0 ACABRN CCCc1c[nH]c(=O)cn1 44117290 167099838 /nfs/dbraw/zinc/09/98/38/167099838.db2.gz QZGYBWJSTUTFSO-UHFFFAOYSA-N 0 0 138.170 0.722 40 0 ACABRN CCCc1cc(C(N)=O)[nH]n1 80684644 167100104 /nfs/dbraw/zinc/10/01/04/167100104.db2.gz QVHOMJODUORWGO-UHFFFAOYSA-N 0 0 153.185 0.461 40 0 ACABRN CCCc1c(C)[nH]c2nnnn2c1=O 2518781 167100594 /nfs/dbraw/zinc/10/05/94/167100594.db2.gz XEQMYZIZGIUJFZ-UHFFFAOYSA-N 0 0 193.210 0.486 40 0 ACABRN CCCc1cc(CO)[nH]n1 72226146 167101547 /nfs/dbraw/zinc/10/15/47/167101547.db2.gz ZYCYGSSYUWUVLK-UHFFFAOYSA-N 0 0 140.186 0.855 40 0 ACABRN CCCc1cc(CO)nn1C 72226157 167101649 /nfs/dbraw/zinc/10/16/49/167101649.db2.gz GUCWFPREWSEAGA-UHFFFAOYSA-N 0 0 154.213 0.865 40 0 ACABRN CCCc1n(O)c(C)c(C)[n+]1[O-] 1568641 167106069 /nfs/dbraw/zinc/10/60/69/167106069.db2.gz XZPJEPRTKUZNED-UHFFFAOYSA-N 0 0 170.212 0.928 40 0 ACABRN CCCc1nc(C)c(C(N)=O)[nH]1 35837164 167108662 /nfs/dbraw/zinc/10/86/62/167108662.db2.gz CINMSJPFNADVRD-UHFFFAOYSA-N 0 0 167.212 0.770 40 0 ACABRN CCCc1nc(CN)no1 8729390 167109401 /nfs/dbraw/zinc/10/94/01/167109401.db2.gz YLGGMYOAQDJZSE-UHFFFAOYSA-N 0 0 141.174 0.481 40 0 ACABRN CCCc1nc(=S)[nH]n1N 390649 167111010 /nfs/dbraw/zinc/11/10/10/167111010.db2.gz GVZKMYRVXZFTGJ-UHFFFAOYSA-N 0 0 158.230 0.233 40 0 ACABRN CCCc1nc([C@H]2COCCN2)no1 129799724 167113157 /nfs/dbraw/zinc/11/31/57/167113157.db2.gz JGFYYPCQWRIZED-SSDOTTSWSA-N 0 0 197.238 0.683 40 0 ACABRN CCCc1nc([C@@H]2COCCN2)no1 129799453 167113309 /nfs/dbraw/zinc/11/33/09/167113309.db2.gz JGFYYPCQWRIZED-ZETCQYMHSA-N 0 0 197.238 0.683 40 0 ACABRN CCCc1noc([C@H]2CNC(=O)C2)n1 96530754 167114709 /nfs/dbraw/zinc/11/47/09/167114709.db2.gz MHTOCDKUZRLABT-ZCFIWIBFSA-N 0 0 195.222 0.626 40 0 ACABRN CCCc1nnc2[nH]c(=O)c(C)nn12 238233905 167114721 /nfs/dbraw/zinc/11/47/21/167114721.db2.gz SKYHXTIFLBWOPO-UHFFFAOYSA-N 0 0 193.210 0.486 40 0 ACABRN CCCc1noc([C@@H]2CNC(=O)C2)n1 96530756 167115031 /nfs/dbraw/zinc/11/50/31/167115031.db2.gz MHTOCDKUZRLABT-LURJTMIESA-N 0 0 195.222 0.626 40 0 ACABRN CCCc1nncn1NC(=O)OCC 96679 167115621 /nfs/dbraw/zinc/11/56/21/167115621.db2.gz SKXMTGZOFQTYFG-UHFFFAOYSA-N 0 0 198.226 0.931 40 0 ACABRN CCCn1c(=O)cc(N)n(CC)c1=O 1651834 167116145 /nfs/dbraw/zinc/11/61/45/167116145.db2.gz YPSQTTRYMSZAGR-UHFFFAOYSA-N 0 0 197.238 0.022 40 0 in-vitro ACABRN CCCc1nnc2sc(NN)nn12 226299833 167116307 /nfs/dbraw/zinc/11/63/07/167116307.db2.gz HZZQPABSWSHMBJ-UHFFFAOYSA-N 0 0 198.255 0.424 40 0 ACABRN CCCc1noc(C=O)n1 20441108 167116562 /nfs/dbraw/zinc/11/65/62/167116562.db2.gz BDIKCEZGUDGNDL-UHFFFAOYSA-N 0 0 140.142 0.835 40 0 ACABRN CCCn1ccc(=O)c(N)c1 133163160 167117733 /nfs/dbraw/zinc/11/77/33/167117733.db2.gz DEOQYUFJDBRZKC-UHFFFAOYSA-N 0 0 152.197 0.841 40 0 ACABRN CCCn1cc(CO)nn1 52221628 167117827 /nfs/dbraw/zinc/11/78/27/167117827.db2.gz BLCYQMFMPCIFRP-UHFFFAOYSA-N 0 0 141.174 0.180 40 0 ACABRN CCCn1cc(C)c(=O)[nH]c1=O 2573537 167117882 /nfs/dbraw/zinc/11/78/82/167117882.db2.gz NIZKHFVKEVLTSD-UHFFFAOYSA-N 0 0 168.196 0.255 40 0 ACABRN CCCn1c(C)nc2[nH]ncc2c1=O 5478802 167118043 /nfs/dbraw/zinc/11/80/43/167118043.db2.gz ODXICHJGFHEWDE-UHFFFAOYSA-N 0 0 192.222 0.838 40 0 ACABRN CCCn1cc(N)c(C(=O)OC)n1 96511800 167118235 /nfs/dbraw/zinc/11/82/35/167118235.db2.gz PMKYDAXQZWOYFY-UHFFFAOYSA-N 0 0 183.211 0.662 40 0 ACABRN CCCn1cc(C(=O)OC)c(N)n1 95836882 167118719 /nfs/dbraw/zinc/11/87/19/167118719.db2.gz BGMPXNVQEYXKLW-UHFFFAOYSA-N 0 0 183.211 0.662 40 0 ACABRN CCCn1c(CO)nnc1SC 96530452 167118973 /nfs/dbraw/zinc/11/89/73/167118973.db2.gz DNLCIUKTPGAQOA-UHFFFAOYSA-N 0 0 187.268 0.902 40 0 ACABRN CCCn1c(N)cc(Cl)nc1=O 11919430 167119910 /nfs/dbraw/zinc/11/99/10/167119910.db2.gz VFLAHDOKXNWGQA-UHFFFAOYSA-N 0 0 187.630 0.889 40 0 ACABRN CCCn1c(N)cc(=O)[nH]c1=S 5561395 167120001 /nfs/dbraw/zinc/12/00/01/167120001.db2.gz SMHJPGXXWFYLLL-UHFFFAOYSA-N 0 0 185.252 0.898 40 0 ACABRN CCCn1cncn1 21985100 167120549 /nfs/dbraw/zinc/12/05/49/167120549.db2.gz CUOVNMDNRAZFDH-UHFFFAOYSA-N 0 0 111.148 0.688 40 0 ACABRN CCCn1cccc(N)c1=O 50445502 167120582 /nfs/dbraw/zinc/12/05/82/167120582.db2.gz LTNVRTGBPYZOAS-UHFFFAOYSA-N 0 0 152.197 0.841 40 0 ACABRN CCCn1cnc2c(N)ncnc21 1690931 167120947 /nfs/dbraw/zinc/12/09/47/167120947.db2.gz QTULKOMMYIUZQD-UHFFFAOYSA-N 0 0 177.211 0.819 40 0 in-vivo ACABRN CCCn1cnc2c(=O)[nH]c(N)nc21 1670625 167121698 /nfs/dbraw/zinc/12/16/98/167121698.db2.gz OSFDSLRVYKUBOP-UHFFFAOYSA-N 0 0 193.210 0.112 40 0 ACABRN CCCn1nc(C(=O)OC)cc1C=O 238853044 167121908 /nfs/dbraw/zinc/12/19/08/167121908.db2.gz ICFJFKNBOCNKCW-UHFFFAOYSA-N 0 0 196.206 0.892 40 0 ACABRN CCCn1ccc(N)nc1=O 17040119 167122563 /nfs/dbraw/zinc/12/25/63/167122563.db2.gz VJRRVOYOJYNVAK-UHFFFAOYSA-N 0 0 153.185 0.236 40 0 ACABRN CCCn1sc(N)nc1=O 72226360 167123279 /nfs/dbraw/zinc/12/32/79/167123279.db2.gz RTMAQNSITCPYIJ-UHFFFAOYSA-N 0 0 159.214 0.297 40 0 ACABRN CCCn1nnnc1NC(C)=O 569476 167124382 /nfs/dbraw/zinc/12/43/82/167124382.db2.gz VNEOCKRSNSIOIH-UHFFFAOYSA-N 0 0 169.188 0.042 40 0 ACABRN CCCn1nnc(NC(=O)CC)n1 569367 167124683 /nfs/dbraw/zinc/12/46/83/167124683.db2.gz OFDBJFKACMWUEI-UHFFFAOYSA-N 0 0 183.215 0.432 40 0 ACABRN CCCn1nnnc1NC(=O)CC 569478 167125210 /nfs/dbraw/zinc/12/52/10/167125210.db2.gz IMQMWCSRQROTLN-UHFFFAOYSA-N 0 0 183.215 0.432 40 0 ACABRN CCCn1nnnc1Br 72226927 167125231 /nfs/dbraw/zinc/12/52/31/167125231.db2.gz PXADHFJRGNHFAJ-UHFFFAOYSA-N 0 0 191.032 0.846 40 0 ACABRN CCCn1nncc1CO 62290051 167125587 /nfs/dbraw/zinc/12/55/87/167125587.db2.gz HBWFNGKLIHGXBW-UHFFFAOYSA-N 0 0 141.174 0.180 40 0 ACABRN CCCn1nnnc1NC(=O)C(C)C 386317 167125725 /nfs/dbraw/zinc/12/57/25/167125725.db2.gz SBCMHRCLWBKYRE-UHFFFAOYSA-N 0 0 197.242 0.678 40 0 ACABRN CCCn1sc(NC)nc1=O 72226390 167125937 /nfs/dbraw/zinc/12/59/37/167125937.db2.gz QFHVJIQLOAVNNY-UHFFFAOYSA-N 0 0 173.241 0.757 40 0 ACABRN CCN(C)C(=O)NC(C)=O 1577293 167135032 /nfs/dbraw/zinc/13/50/32/167135032.db2.gz LFSFEXURGCJCMH-UHFFFAOYSA-N 0 0 144.174 0.194 40 0 ACABRN CCN(C)C(=O)[C@H]([NH3+])CCSC 38866083 167138158 /nfs/dbraw/zinc/13/81/58/167138158.db2.gz DAISWLQILUVNTN-SSDOTTSWSA-N 0 0 190.312 0.545 40 0 ACABRN CCN(C)N=O 5649577 167143962 /nfs/dbraw/zinc/14/39/62/167143962.db2.gz RTDCJKARQCRONF-UHFFFAOYSA-N 0 0 88.110 0.620 40 0 in-vitro ACABRN CC[N@H+](CC(=O)[O-])[C@@H]1CCN(C)C1 83318521 167157857 /nfs/dbraw/zinc/15/78/57/167157857.db2.gz JUOVTQCEUCMNFM-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN CC[N@H+](CC(=O)[O-])[C@H]1CCN(C)C1 83318524 167159228 /nfs/dbraw/zinc/15/92/28/167159228.db2.gz JUOVTQCEUCMNFM-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN CCN(CC)C(=O)CN1CCCC1=O 3164795 167159832 /nfs/dbraw/zinc/15/98/32/167159832.db2.gz OIOJCWTYNJZZAZ-UHFFFAOYSA-N 0 0 198.266 0.477 40 0 ACABRN CCN(CC)C(=O)N1CC1 1756765 167160343 /nfs/dbraw/zinc/16/03/43/167160343.db2.gz HOPKFWFNHSDVSQ-UHFFFAOYSA-N 0 0 142.202 0.764 40 0 ACABRN CCN(CC)C(=O)CCOC 82389315 167160376 /nfs/dbraw/zinc/16/03/76/167160376.db2.gz IGGPQQNWURZLDA-UHFFFAOYSA-N 0 0 159.229 0.891 40 0 ACABRN CCN(CC)C(=O)C(=O)NC1CC1 6948171 167160531 /nfs/dbraw/zinc/16/05/31/167160531.db2.gz RVJJTAPVEPEEBN-UHFFFAOYSA-N 0 0 184.239 0.133 40 0 ACABRN CCN(CC)C(=O)C(C)=O 1625654 167160556 /nfs/dbraw/zinc/16/05/56/167160556.db2.gz NJWCRCBLFPBKOS-UHFFFAOYSA-N 0 0 143.186 0.444 40 0 ACABRN CCN(CC)C(=O)CCN1CC1 1636990 167160773 /nfs/dbraw/zinc/16/07/73/167160773.db2.gz CAGFHNOLWPXDGN-UHFFFAOYSA-N 0 0 170.256 0.561 40 0 ACABRN CCN(CC)C(=O)COC 44563953 167161731 /nfs/dbraw/zinc/16/17/31/167161731.db2.gz KMWNUXUPCAAAES-UHFFFAOYSA-N 0 0 145.202 0.501 40 0 ACABRN CCN(CC)C(=O)[C@@H](C)OC(C)=O 1698680 167161804 /nfs/dbraw/zinc/16/18/04/167161804.db2.gz DQFWBYLPCJECDU-SSDOTTSWSA-N 0 0 187.239 0.806 40 0 ACABRN CCN(CC)C(=O)N1CCOCC1 30261 167161913 /nfs/dbraw/zinc/16/19/13/167161913.db2.gz RUDGTMWJRXYNPR-UHFFFAOYSA-N 0 0 186.255 0.780 40 0 ACABRN CCN(CC)C(=O)c1cc(N)n(C)n1 62198622 167162887 /nfs/dbraw/zinc/16/28/87/167162887.db2.gz AAABQWOVSGIVFO-UHFFFAOYSA-N 0 0 196.254 0.484 40 0 ACABRN CCN(CC)C(=O)c1cn[nH]c1 36164774 167163059 /nfs/dbraw/zinc/16/30/59/167163059.db2.gz WWOPMQYOVBAZCA-UHFFFAOYSA-N 0 0 167.212 0.892 40 0 ACABRN CCN(CC)C(=O)c1cc(N)n[nH]1 70646776 167163742 /nfs/dbraw/zinc/16/37/42/167163742.db2.gz RRUUNLFKIAGGGD-UHFFFAOYSA-N 0 0 182.227 0.474 40 0 ACABRN CCN(CC)C1=CC(=O)O[C@@H]1OC 5767454 167163791 /nfs/dbraw/zinc/16/37/91/167163791.db2.gz BTVGYYNHLQSFSU-VIFPVBQESA-N 0 0 185.223 0.741 40 0 ACABRN CCN(CC)C1=CC(=O)O[C@H]1OC 5807564 167163800 /nfs/dbraw/zinc/16/38/00/167163800.db2.gz BTVGYYNHLQSFSU-SECBINFHSA-N 0 0 185.223 0.741 40 0 ACABRN CCN(CC)C(=S)NN 2507565 167163831 /nfs/dbraw/zinc/16/38/31/167163831.db2.gz VHVCXPOTKXZFCZ-UHFFFAOYSA-N 0 0 147.247 0.076 40 0 ACABRN CCN(CC)C(=O)[C@H](C)OC(C)=O 2041784 167164173 /nfs/dbraw/zinc/16/41/73/167164173.db2.gz DQFWBYLPCJECDU-ZETCQYMHSA-N 0 0 187.239 0.806 40 0 ACABRN CCN(CC)C(=S)[S@@](C)=O 77302823 167164246 /nfs/dbraw/zinc/16/42/46/167164246.db2.gz VQRMNXBTDRJEKI-JTQLQIEISA-N 0 0 179.310 0.992 40 0 in-vitro ACABRN CCN(CC)C(=O)c1nc[nH]n1 6593992 167164433 /nfs/dbraw/zinc/16/44/33/167164433.db2.gz QYDINIGGCZMHIP-UHFFFAOYSA-N 0 0 168.200 0.287 40 0 ACABRN CCN(CC)C(=O)c1cnn(C)c1N 20388708 167164442 /nfs/dbraw/zinc/16/44/42/167164442.db2.gz KXRUGOWHDVYSTI-UHFFFAOYSA-N 0 0 196.254 0.484 40 0 ACABRN CCN(CC)C(=S)[S@](C)=O 77302815 167164605 /nfs/dbraw/zinc/16/46/05/167164605.db2.gz VQRMNXBTDRJEKI-SNVBAGLBSA-N 0 0 179.310 0.992 40 0 in-vitro ACABRN CCN(CC)CNC(=O)NC(C)=O 1656302 167165012 /nfs/dbraw/zinc/16/50/12/167165012.db2.gz QWLCMZJAZPBQBP-UHFFFAOYSA-N 0 0 187.243 0.131 40 0 ACABRN CC[NH+](CC)CC[C@@H](N)C(=O)[O-] 19422164 167167309 /nfs/dbraw/zinc/16/73/09/167167309.db2.gz TXJCSRZHJCNEBF-SSDOTTSWSA-N 0 0 174.244 0.130 40 0 ACABRN CC[NH+](CC)CC[C@H](N)C(=O)[O-] 19422166 167167702 /nfs/dbraw/zinc/16/77/02/167167702.db2.gz TXJCSRZHJCNEBF-ZETCQYMHSA-N 0 0 174.244 0.130 40 0 ACABRN CCN(CC)S(=O)(=O)N(C)C 5591601 167168785 /nfs/dbraw/zinc/16/87/85/167168785.db2.gz AOVKVSHBCDPPQS-UHFFFAOYSA-N 0 0 180.273 0.135 40 0 ACABRN CCN(CC)Cc1nc(CN)no1 16944066 167170585 /nfs/dbraw/zinc/17/05/85/167170585.db2.gz JMBPTHNWBWYVBC-UHFFFAOYSA-N 0 0 184.243 0.370 40 0 ACABRN CCN(CC)S(=O)(=O)CC 1732375 167171222 /nfs/dbraw/zinc/17/12/22/167171222.db2.gz PJKYCCUNKLHUMZ-UHFFFAOYSA-N 0 0 165.258 0.678 40 0 ACABRN CCN(CC)S(=O)(=O)C1CC1 34179748 167171467 /nfs/dbraw/zinc/17/14/67/167171467.db2.gz FCWUPPJIAPCUMA-UHFFFAOYSA-N 0 0 177.269 0.820 40 0 ACABRN CCN(CC)[N+](=O)[O-] 1668618 167172783 /nfs/dbraw/zinc/17/27/83/167172783.db2.gz QAXAHXNXXIWQIZ-UHFFFAOYSA-N 0 0 118.136 0.520 40 0 ACABRN CCN(CC)c1cc(N)nc(=O)[nH]1 330436 167173343 /nfs/dbraw/zinc/17/33/43/167173343.db2.gz BMSPNVIZARTCNH-UHFFFAOYSA-N 0 0 182.227 0.198 40 0 ACABRN CCN(CC)c1nc[nH]c(=O)c1C=O 224969626 167175766 /nfs/dbraw/zinc/17/57/66/167175766.db2.gz IPTMPQMLBALCOA-UHFFFAOYSA-N 0 0 195.222 0.429 40 0 ACABRN CCN(CC)c1ncnc2n[nH]nc12 4430672 167175874 /nfs/dbraw/zinc/17/58/74/167175874.db2.gz TUCVISDJZXOOSV-UHFFFAOYSA-N 0 0 192.226 0.594 40 0 ACABRN CCN(CC)c1ncnc(OC)c1N 59376675 167176794 /nfs/dbraw/zinc/17/67/94/167176794.db2.gz CAGLPPNDJPECBQ-UHFFFAOYSA-N 0 0 196.254 0.914 40 0 ACABRN CCN(CC)c1nccnc1N 40448279 167177506 /nfs/dbraw/zinc/17/75/06/167177506.db2.gz MURJRQQKLPHEBZ-UHFFFAOYSA-N 0 0 166.228 0.905 40 0 ACABRN CCN(CCN(C)N=O)N=O 4743746 167185775 /nfs/dbraw/zinc/18/57/75/167185775.db2.gz USSIIDQJYJEEQE-UHFFFAOYSA-N 0 0 160.177 0.603 40 0 ACABRN CCN(CO)c1ncnc2nc[nH]c12 16758117 167187775 /nfs/dbraw/zinc/18/77/75/167187775.db2.gz XOAPBNHYLFLUMK-UHFFFAOYSA-N 0 0 193.210 0.129 40 0 ACABRN CCN(CCOC)C(=O)n1ccnc1 28051414 167188232 /nfs/dbraw/zinc/18/82/32/167188232.db2.gz HMOLKVBPRNXJGA-UHFFFAOYSA-N 0 0 197.238 0.820 40 0 ACABRN CCN(CCOC)C(C)=O 1593007 167190338 /nfs/dbraw/zinc/19/03/38/167190338.db2.gz FWOCXCSATKSLAA-UHFFFAOYSA-N 0 0 145.202 0.501 40 0 ACABRN CCN(N)CC 19167742 167194128 /nfs/dbraw/zinc/19/41/28/167194128.db2.gz IFZHGQSUNAKKSN-UHFFFAOYSA-N 0 0 88.154 0.202 40 0 in-vitro ACABRN CCNC=CC(=O)OC 15975158 167196248 /nfs/dbraw/zinc/19/62/48/167196248.db2.gz PMZZKLUKCIYOJP-SNAWJCMRSA-N 0 0 129.159 0.283 40 0 ACABRN CCN1C(=O)N(CC)[C@@H]2OCO[C@H]21 84143 167197288 /nfs/dbraw/zinc/19/72/88/167197288.db2.gz DHNPXTMOINWZAT-RNFRBKRXSA-N 0 0 186.211 0.420 40 0 ACABRN CCN1CCC(=O)C1 1571971 167197808 /nfs/dbraw/zinc/19/78/08/167197808.db2.gz XXXQFHALDVELNQ-UHFFFAOYSA-N 0 0 113.160 0.281 40 0 in-vitro ACABRN CCN1CC(C(N)=O)=C(C)CC1=O 26893369 167198013 /nfs/dbraw/zinc/19/80/13/167198013.db2.gz NQEJBFILIZMXCJ-UHFFFAOYSA-N 0 0 182.223 0.523 40 0 ACABRN CCN1CC(=O)CCC1=O 72206807 167198204 /nfs/dbraw/zinc/19/82/04/167198204.db2.gz FACHNCWULSJTGW-UHFFFAOYSA-N 0 0 141.170 0.198 40 0 ACABRN CCN1C(=O)N(CC)[C@@H]2OCO[C@@H]21 12411932 167198288 /nfs/dbraw/zinc/19/82/88/167198288.db2.gz DHNPXTMOINWZAT-KNVOCYPGSA-N 0 0 186.211 0.420 40 0 ACABRN CCN1C(=O)[C@@H](N)[C@@H]1c1ccccc1 96525951 167198421 /nfs/dbraw/zinc/19/84/21/167198421.db2.gz YNFWUKQBXULJOO-UWVGGRQHSA-N 0 0 190.246 0.917 40 0 ACABRN CCN1C(=O)OC(C)(C)C1=O 1634341 167198860 /nfs/dbraw/zinc/19/88/60/167198860.db2.gz SIGSNYAYBSJATD-UHFFFAOYSA-N 0 0 157.169 0.764 40 0 in-vitro ACABRN CCN1C(=O)[C@H](N)[C@H]1c1ccccc1 96525953 167199017 /nfs/dbraw/zinc/19/90/17/167199017.db2.gz YNFWUKQBXULJOO-NXEZZACHSA-N 0 0 190.246 0.917 40 0 ACABRN CCN1C(=O)[C@H](N)[C@@H]1c1ccccc1 96525956 167199486 /nfs/dbraw/zinc/19/94/86/167199486.db2.gz YNFWUKQBXULJOO-ZJUUUORDSA-N 0 0 190.246 0.917 40 0 ACABRN CCN1C(=O)[C@@H](N)[C@H]1c1ccccc1 96525948 167199572 /nfs/dbraw/zinc/19/95/72/167199572.db2.gz YNFWUKQBXULJOO-VHSXEESVSA-N 0 0 190.246 0.917 40 0 ACABRN CCN1CC1 1727054 167199808 /nfs/dbraw/zinc/19/98/08/167199808.db2.gz UJGVUACWGCQEAO-UHFFFAOYSA-N 0 0 71.123 0.322 40 0 ACABRN CCN1C(=O)N(CC)[C@H]2OCO[C@@H]21 84136 167200047 /nfs/dbraw/zinc/20/00/47/167200047.db2.gz DHNPXTMOINWZAT-BQBZGAKWSA-N 0 0 186.211 0.420 40 0 ACABRN CCN1CC(=O)N(C)C1=S 155054 167200172 /nfs/dbraw/zinc/20/01/72/167200172.db2.gz HJARDFLUMLJZDG-UHFFFAOYSA-N 0 0 158.226 0.065 40 0 ACABRN CCN1CCC(=O)C(C(=O)OC)C1 20129936 167202726 /nfs/dbraw/zinc/20/27/26/167202726.db2.gz MLKQCGRZYCIOOE-UHFFFAOYSA-N 0 0 185.223 0.697 40 0 ACABRN CCN1CCN(C(=O)C2CC2)CC1 22251131 167208541 /nfs/dbraw/zinc/20/85/41/167208541.db2.gz IHZRTGDQLTTXRD-UHFFFAOYSA-N 0 0 182.267 0.561 40 0 ACABRN CCCc1[nH]nc(N)c1N 96527717 167106362 /nfs/dbraw/zinc/10/63/62/167106362.db2.gz OHWNPULKCZOPKY-UHFFFAOYSA-N 0 0 140.190 0.527 40 0 ACABRN CCN1CCN(C(=O)CC(C)=O)CC1 19798184 167209748 /nfs/dbraw/zinc/20/97/48/167209748.db2.gz QUNGGRGLPQUNFL-UHFFFAOYSA-N 0 0 198.266 0.130 40 0 ACABRN CCN1CC[NH+]([C@H](C)C(=O)[O-])CC1 19850370 167212369 /nfs/dbraw/zinc/21/23/69/167212369.db2.gz LFXONUASTZCXSI-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN CCN1CCN(C(=S)NC)CC1 4546147 167212497 /nfs/dbraw/zinc/21/24/97/167212497.db2.gz WLLYKIKRCLUZGI-UHFFFAOYSA-N 0 0 187.312 0.128 40 0 ACABRN CCN1CC[NH+]([C@@H](C)C(=O)[O-])CC1 19850369 167214627 /nfs/dbraw/zinc/21/46/27/167214627.db2.gz LFXONUASTZCXSI-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN CCN1CCOC1=O 5543737 167219173 /nfs/dbraw/zinc/21/91/73/167219173.db2.gz BELGHMWMXFCZTP-UHFFFAOYSA-N 0 0 115.132 0.459 40 0 ACABRN CCN1C[C@@H](C(=O)OC)CCC1=O 218288749 167221561 /nfs/dbraw/zinc/22/15/61/167221561.db2.gz FSXQQLQCJULMFP-ZETCQYMHSA-N 0 0 185.223 0.418 40 0 ACABRN CCN1CCc2ncnc(N)c2C1 72221042 167221826 /nfs/dbraw/zinc/22/18/26/167221826.db2.gz HXYHWZQDIYOBJP-UHFFFAOYSA-N 0 0 178.239 0.437 40 0 ACABRN CCN1CN(CC)CN(CC)C1 19318962 167224334 /nfs/dbraw/zinc/22/43/34/167224334.db2.gz XYRTVIAPRQLSOW-UHFFFAOYSA-N 0 0 171.288 0.838 40 0 ACABRN CCN1C[C@H](C(=O)OC)CCC1=O 218288700 167228820 /nfs/dbraw/zinc/22/88/20/167228820.db2.gz FSXQQLQCJULMFP-SSDOTTSWSA-N 0 0 185.223 0.418 40 0 ACABRN CCN1N[C@H]1C 19170464 167230183 /nfs/dbraw/zinc/23/01/83/167230183.db2.gz IQEVTDDDOMUQED-NJXYFUOMSA-N 0 0 86.138 0.173 40 0 ACABRN CCN1OC[C@](C)(C(=O)OC)[C@H]1C 5328529 167230931 /nfs/dbraw/zinc/23/09/31/167230931.db2.gz OKWYNOWPEBJYLO-APPZFPTMSA-N 0 0 187.239 0.821 40 0 ACABRN CCN1N[C@@H]1C 19170826 167230963 /nfs/dbraw/zinc/23/09/63/167230963.db2.gz IQEVTDDDOMUQED-VKZKZBKNSA-N 0 0 86.138 0.173 40 0 ACABRN CCN1OC[C@](C)(C(=O)OC)[C@@H]1C 5328530 167232160 /nfs/dbraw/zinc/23/21/60/167232160.db2.gz OKWYNOWPEBJYLO-CBAPKCEASA-N 0 0 187.239 0.821 40 0 ACABRN CCNC(=O)C(=O)NC1CCCC1 8737284 167232811 /nfs/dbraw/zinc/23/28/11/167232811.db2.gz AKMGHSASBUDBNF-UHFFFAOYSA-N 0 0 184.239 0.181 40 0 ACABRN CCNC(=O)C(=O)NC1CCCCC1 8737338 167232887 /nfs/dbraw/zinc/23/28/87/167232887.db2.gz IJNQQXGDRDYVFO-UHFFFAOYSA-N 0 0 198.266 0.571 40 0 ACABRN CCNC(=O)CCCC(=O)OC 1761858 167232978 /nfs/dbraw/zinc/23/29/78/167232978.db2.gz QXNUIPDGNKSJEN-UHFFFAOYSA-N 0 0 173.212 0.466 40 0 ACABRN CCNC(=O)CCC1(C)OCCO1 22059079 167233007 /nfs/dbraw/zinc/23/30/07/167233007.db2.gz DKACZMIEVYSEIP-UHFFFAOYSA-N 0 0 187.239 0.666 40 0 in-vitro ACABRN CCNC(=O)C(=O)NCc1ccco1 6727884 167233154 /nfs/dbraw/zinc/23/31/54/167233154.db2.gz VSQGVCKKKJQUQO-UHFFFAOYSA-N 0 0 196.206 0.032 40 0 ACABRN CCNC(=O)C1CC1 396534 167233733 /nfs/dbraw/zinc/23/37/33/167233733.db2.gz WLQCOYYCNXROKF-UHFFFAOYSA-N 0 0 113.160 0.533 40 0 ACABRN CCNC(=O)C(=O)NC(C)(C)C 8737460 167233981 /nfs/dbraw/zinc/23/39/81/167233981.db2.gz GKHKPJMRHDOVIE-UHFFFAOYSA-N 0 0 172.228 0.037 40 0 ACABRN CCNC(=O)C(=O)N[C@@H](C)CC 9994488 167234345 /nfs/dbraw/zinc/23/43/45/167234345.db2.gz KEGRTVXXRPFKQA-LURJTMIESA-N 0 0 172.228 0.037 40 0 ACABRN CCNC(=O)CCC(=O)NCC 1694303 167234755 /nfs/dbraw/zinc/23/47/55/167234755.db2.gz BMCFHZNLAGQAEP-UHFFFAOYSA-N 0 0 172.228 0.039 40 0 ACABRN CCNC(=O)C(=O)N[C@H](C)CC 9994485 167234808 /nfs/dbraw/zinc/23/48/08/167234808.db2.gz KEGRTVXXRPFKQA-ZCFIWIBFSA-N 0 0 172.228 0.037 40 0 ACABRN CCNC(=O)C(C)C 5456299 167234997 /nfs/dbraw/zinc/23/49/97/167234997.db2.gz WQLQCNJDXCGKIL-UHFFFAOYSA-N 0 0 115.176 0.779 40 0 in-vitro ACABRN CCNC(=O)CC(C)=O 2023987 167235378 /nfs/dbraw/zinc/23/53/78/167235378.db2.gz REYAJCIAOQNQTF-UHFFFAOYSA-N 0 0 129.159 0.102 40 0 ACABRN CCNC(=O)C(=O)NCCC(C)C 9909365 167235438 /nfs/dbraw/zinc/23/54/38/167235438.db2.gz VTJZMXLFTCTMHS-UHFFFAOYSA-N 0 0 186.255 0.285 40 0 ACABRN CCNC(=O)CCOC 69606180 167235670 /nfs/dbraw/zinc/23/56/70/167235670.db2.gz OYGDQLOTAHZZHD-UHFFFAOYSA-N 0 0 131.175 0.159 40 0 ACABRN CCNC(=O)CSc1cnn(C)c1 257173803 167236200 /nfs/dbraw/zinc/23/62/00/167236200.db2.gz XLEBXPBJKKKSFD-UHFFFAOYSA-N 0 0 199.279 0.648 40 0 ACABRN CCNC(=O)N1CCOCC1 342546 167240814 /nfs/dbraw/zinc/24/08/14/167240814.db2.gz XMSQWHWGCQZCBJ-UHFFFAOYSA-N 0 0 158.201 0.048 40 0 ACABRN CCNC(=O)Cc1ccc(CO)cc1 31829438 167241330 /nfs/dbraw/zinc/24/13/30/167241330.db2.gz LKCUCONYPMWBDA-UHFFFAOYSA-N 0 0 193.246 0.858 40 0 ACABRN CCNC(=O)Cc1ccccc1N 20155679 167241847 /nfs/dbraw/zinc/24/18/47/167241847.db2.gz FAGCGLVYZVONBW-UHFFFAOYSA-N 0 0 178.235 0.947 40 0 ACABRN CCNC(=O)N1C[C@@H]2CC[C@H](C1)[N@@H+]2C 1560211 167243884 /nfs/dbraw/zinc/24/38/84/167243884.db2.gz JFGSOXQAXPONNA-DTORHVGOSA-N 0 0 197.282 0.494 40 0 ACABRN CCNC(=O)N1Cc2cncnc2C1 96025519 167244801 /nfs/dbraw/zinc/24/48/01/167244801.db2.gz FDYHSEREYONQJS-UHFFFAOYSA-N 0 0 192.222 0.522 40 0 ACABRN CCNC(=O)Oc1ccc[nH]c1=O 13597741 167246661 /nfs/dbraw/zinc/24/66/61/167246661.db2.gz CNLUJDWHUYJSJZ-UHFFFAOYSA-N 0 0 182.179 0.483 40 0 ACABRN CCNC(=O)OC 2560077 167248239 /nfs/dbraw/zinc/24/82/39/167248239.db2.gz AEARPZNULDFPNQ-UHFFFAOYSA-N 0 0 103.121 0.362 40 0 in-vivo ACABRN CCNC(=O)[C@@H](CC)CO 1690949 167248259 /nfs/dbraw/zinc/24/82/59/167248259.db2.gz IKTUKSDLIJOHCG-LURJTMIESA-N 0 0 145.202 0.141 40 0 ACABRN CCNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H]1C 245237857 167248999 /nfs/dbraw/zinc/24/89/99/167248999.db2.gz ZVIRMKHGAISKOU-CSMHCCOUSA-N 0 0 198.266 0.283 40 0 ACABRN CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H]1C 48312574 167249981 /nfs/dbraw/zinc/24/99/81/167249981.db2.gz ZVIRMKHGAISKOU-BIIVOSGPSA-N 0 0 198.266 0.283 40 0 ACABRN CCNC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H]1C 48312579 167249992 /nfs/dbraw/zinc/24/99/92/167249992.db2.gz ZVIRMKHGAISKOU-FXQIFTODSA-N 0 0 198.266 0.283 40 0 ACABRN CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]1C 245237858 167250156 /nfs/dbraw/zinc/25/01/56/167250156.db2.gz ZVIRMKHGAISKOU-GJMOJQLCSA-N 0 0 198.266 0.283 40 0 ACABRN CCNC(=O)[C@H](CC)CO 2044008 167251030 /nfs/dbraw/zinc/25/10/30/167251030.db2.gz IKTUKSDLIJOHCG-ZCFIWIBFSA-N 0 0 145.202 0.141 40 0 ACABRN CCNC(=O)c1c(C)nn(C)c1C 70187203 167251232 /nfs/dbraw/zinc/25/12/32/167251232.db2.gz LKUUAHSAKGFBTB-UHFFFAOYSA-N 0 0 181.239 0.787 40 0 ACABRN CCNC(=O)c1cc2n(n1)CCCO2 85555200 167251449 /nfs/dbraw/zinc/25/14/49/167251449.db2.gz KHFJGTAPEOLPLI-UHFFFAOYSA-N 0 0 195.222 0.415 40 0 ACABRN CCNC(=O)c1sc(C)nc1N 126053 167254014 /nfs/dbraw/zinc/25/40/14/167254014.db2.gz LZXRJCOVPQKFEG-UHFFFAOYSA-N 0 0 185.252 0.783 40 0 ACABRN CCNC(=S)N1CCN(C)CC1 4546185 167254038 /nfs/dbraw/zinc/25/40/38/167254038.db2.gz IKFGASOKNGAZHX-UHFFFAOYSA-N 0 0 187.312 0.128 40 0 ACABRN CCNC(=S)Nc1ncccn1 196189474 167254124 /nfs/dbraw/zinc/25/41/24/167254124.db2.gz BMCPCVDFJOHHQO-UHFFFAOYSA-N 0 0 182.252 0.783 40 0 ACABRN CCNC(=S)Nc1cnccn1 13784813 167254618 /nfs/dbraw/zinc/25/46/18/167254618.db2.gz QBFLNVCJAOTFDV-UHFFFAOYSA-N 0 0 182.252 0.783 40 0 ACABRN CCNC(=O)n1cccn1 35585843 167254862 /nfs/dbraw/zinc/25/48/62/167254862.db2.gz ZKCZDMDFXGXWDK-UHFFFAOYSA-N 0 0 139.158 0.461 40 0 ACABRN CCNC(=O)c1cnn2c1OCCC2 85555308 167254942 /nfs/dbraw/zinc/25/49/42/167254942.db2.gz FEZQIYFNAPHVQZ-UHFFFAOYSA-N 0 0 195.222 0.415 40 0 ACABRN CCNC(=O)c1ccncc1N 96530025 167255055 /nfs/dbraw/zinc/25/50/55/167255055.db2.gz FRTCMFGQFXNBML-UHFFFAOYSA-N 0 0 165.196 0.414 40 0 ACABRN CCNC(=O)c1cccnc1N 50211306 167255060 /nfs/dbraw/zinc/25/50/60/167255060.db2.gz SMOOYAZTCXIFNZ-UHFFFAOYSA-N 0 0 165.196 0.414 40 0 ACABRN CCNC(=S)NC1=NCCS1 16681741 167255063 /nfs/dbraw/zinc/25/50/63/167255063.db2.gz UTGGUSBWNDMMKA-UHFFFAOYSA-N 0 0 189.309 0.573 40 0 ACABRN CCNC(=O)n1cccc(OC)c1=O 1866017 167255418 /nfs/dbraw/zinc/25/54/18/167255418.db2.gz NDILOABWTRWICD-UHFFFAOYSA-N 0 0 196.206 0.435 40 0 ACABRN CCNC(=O)c1csnn1 1709778 167255707 /nfs/dbraw/zinc/25/57/07/167255707.db2.gz JIXBTHWUSDAPPI-UHFFFAOYSA-N 0 0 157.198 0.288 40 0 ACABRN CCNC(=O)c1cnn(C)c1 39064848 167255734 /nfs/dbraw/zinc/25/57/34/167255734.db2.gz YKOKWJCKDKLSHN-UHFFFAOYSA-N 0 0 153.185 0.170 40 0 ACABRN CCNC(=S)NCCOC 13818717 167255993 /nfs/dbraw/zinc/25/59/93/167255993.db2.gz BAUUHTMZUUQZDX-UHFFFAOYSA-N 0 0 162.258 0.117 40 0 ACABRN CCNC(=S)n1ccc(C)n1 138605 167255996 /nfs/dbraw/zinc/25/59/96/167255996.db2.gz UIWJCBCTURUZFN-UHFFFAOYSA-N 0 0 169.253 0.934 40 0 ACABRN CCNC(=O)c1cnc(C)nc1C 19936898 167256522 /nfs/dbraw/zinc/25/65/22/167256522.db2.gz AGKQHWSLFWVFEX-UHFFFAOYSA-N 0 0 179.223 0.843 40 0 ACABRN CCNC(=O)c1nc(C)ns1 96098449 167256551 /nfs/dbraw/zinc/25/65/51/167256551.db2.gz GONHMVGNJBBMTN-UHFFFAOYSA-N 0 0 171.225 0.596 40 0 ACABRN CCNC(=O)c1cnco1 224059574 167256563 /nfs/dbraw/zinc/25/65/63/167256563.db2.gz TXCXTSAZUWTJJW-UHFFFAOYSA-N 0 0 140.142 0.424 40 0 ACABRN CCNC(=S)NC(C)C 13818707 167256639 /nfs/dbraw/zinc/25/66/39/167256639.db2.gz XABLWQGBNZDQKL-UHFFFAOYSA-N 0 0 146.259 0.879 40 0 ACABRN CCNC(=O)c1cn[nH]c1 36164908 167256810 /nfs/dbraw/zinc/25/68/10/167256810.db2.gz DVQUWQRFWJVHIN-UHFFFAOYSA-N 0 0 139.158 0.159 40 0 ACABRN CCNC(=S)NC1CC1 164146 167256953 /nfs/dbraw/zinc/25/69/53/167256953.db2.gz RIVAHMXPIKKLFH-UHFFFAOYSA-N 0 0 144.243 0.633 40 0 ACABRN CCNC(=O)c1cncc(N)c1 77261631 167257083 /nfs/dbraw/zinc/25/70/83/167257083.db2.gz JXOCJNVGHMKPKO-UHFFFAOYSA-N 0 0 165.196 0.414 40 0 ACABRN CC[NH2+]C1CC(C(=O)[O-])C1 74942215 167259409 /nfs/dbraw/zinc/25/94/09/167259409.db2.gz GDBQEOUWTFARGL-UHFFFAOYSA-N 0 0 143.186 0.459 40 0 ACABRN CCNP(=O)(OC)OC 5853250 167279711 /nfs/dbraw/zinc/27/97/11/167279711.db2.gz UYYOELZSHBWAAA-UHFFFAOYSA-N 0 0 153.118 0.997 40 0 ACABRN CCN[C@@H](C(=O)OC)c1cnn(C)c1 37446613 167280217 /nfs/dbraw/zinc/28/02/17/167280217.db2.gz CUCMOZXSBKZJGP-MRVPVSSYSA-N 0 0 197.238 0.244 40 0 ACABRN CC[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1 37181197 167281231 /nfs/dbraw/zinc/28/12/31/167281231.db2.gz ZXNQWGDDXPCIFG-SSDOTTSWSA-N 0 0 183.211 0.155 40 0 ACABRN CCN[C@@H](CC)C(=O)OCC 37447431 167283269 /nfs/dbraw/zinc/28/32/69/167283269.db2.gz HFEJENNUKAUMMS-ZETCQYMHSA-N 0 0 159.229 0.938 40 0 in-vitro ACABRN CC[NH2+][C@@H]1CC[C@@H](C(=O)[O-])C1 217903375 167291619 /nfs/dbraw/zinc/29/16/19/167291619.db2.gz IHNBQQTXVXVIGW-RNFRBKRXSA-N 0 0 157.213 0.849 40 0 ACABRN CC[NH2+][C@@H]1CC[C@H](C(=O)[O-])C1 217903241 167292189 /nfs/dbraw/zinc/29/21/89/167292189.db2.gz IHNBQQTXVXVIGW-NKWVEPMBSA-N 0 0 157.213 0.849 40 0 ACABRN CCN[C@H](C(=O)OC)c1cnn(C)c1 37446612 167294821 /nfs/dbraw/zinc/29/48/21/167294821.db2.gz CUCMOZXSBKZJGP-QMMMGPOBSA-N 0 0 197.238 0.244 40 0 ACABRN CC[NH2+][C@H](C(=O)[O-])c1cnn(C)c1 37181195 167295079 /nfs/dbraw/zinc/29/50/79/167295079.db2.gz ZXNQWGDDXPCIFG-ZETCQYMHSA-N 0 0 183.211 0.155 40 0 ACABRN CCN[C@H](CC)C(=O)OCC 37447432 167298739 /nfs/dbraw/zinc/29/87/39/167298739.db2.gz HFEJENNUKAUMMS-SSDOTTSWSA-N 0 0 159.229 0.938 40 0 in-vitro ACABRN CC[NH2+][C@H]1CC[C@@H](C(=O)[O-])C1 217903439 167303458 /nfs/dbraw/zinc/30/34/58/167303458.db2.gz IHNBQQTXVXVIGW-RQJHMYQMSA-N 0 0 157.213 0.849 40 0 ACABRN CC[NH2+][C@H]1CC[C@H](C(=O)[O-])C1 217903284 167303796 /nfs/dbraw/zinc/30/37/96/167303796.db2.gz IHNBQQTXVXVIGW-BQBZGAKWSA-N 0 0 157.213 0.849 40 0 ACABRN CCNc1cc(OC)ncn1 62710885 167307496 /nfs/dbraw/zinc/30/74/96/167307496.db2.gz VRHBBXWIGDPPDD-UHFFFAOYSA-N 0 0 153.185 0.917 40 0 ACABRN CCNc1cc(=O)[nH]cn1 32177974 167307832 /nfs/dbraw/zinc/30/78/32/167307832.db2.gz FTIYBOCSNWXXSM-UHFFFAOYSA-N 0 0 139.158 0.202 40 0 ACABRN CCNc1ccc(N)cc1C(N)=O 41046142 167309290 /nfs/dbraw/zinc/30/92/90/167309290.db2.gz MBNXETLYSIVTLY-UHFFFAOYSA-N 0 0 179.223 0.800 40 0 ACABRN CCNc1ccc[nH]c1=O 2559477 167310233 /nfs/dbraw/zinc/31/02/33/167310233.db2.gz PNASJXWHEHLKRG-UHFFFAOYSA-N 0 0 138.170 0.807 40 0 ACABRN CCNc1ccc[n+]([O-])c1 79007038 167310483 /nfs/dbraw/zinc/31/04/83/167310483.db2.gz MPUVDUCGAXGMPV-UHFFFAOYSA-N 0 0 138.170 0.752 40 0 ACABRN CCN1CCN(C(=O)C(C)C)CC1 20356086 167209570 /nfs/dbraw/zinc/20/95/70/167209570.db2.gz ISKJMLDSTMHQTH-UHFFFAOYSA-N 0 0 184.283 0.807 40 0 ACABRN CCNc1ncnc2nc[nH]c12 16758152 167312069 /nfs/dbraw/zinc/31/20/69/167312069.db2.gz GSVFENCKYURWTI-UHFFFAOYSA-N 0 0 163.184 0.785 40 0 ACABRN CCNc1nccnc1C(N)=O 337851 167312506 /nfs/dbraw/zinc/31/25/06/167312506.db2.gz PEAFDSPPPGGXGX-UHFFFAOYSA-N 0 0 166.184 0.007 40 0 ACABRN CCNc1cncnc1N 39052769 167312620 /nfs/dbraw/zinc/31/26/20/167312620.db2.gz OKXCLDGBIBXGAK-UHFFFAOYSA-N 0 0 138.174 0.491 40 0 ACABRN CCNc1ncnc2c1nnn2CC 1671940 167312728 /nfs/dbraw/zinc/31/27/28/167312728.db2.gz NDVNHAJMXQWLSL-UHFFFAOYSA-N 0 0 192.226 0.673 40 0 ACABRN CCNc1ncnc2n[nH]nc12 4430690 167312826 /nfs/dbraw/zinc/31/28/26/167312826.db2.gz PEVIHCHBEIZCAG-UHFFFAOYSA-N 0 0 164.172 0.180 40 0 ACABRN CCNc1nc2c(cnn2C)c(=O)[nH]1 8614661 167313412 /nfs/dbraw/zinc/31/34/12/167313412.db2.gz BQMPKBCEYRIAEG-UHFFFAOYSA-N 0 0 193.210 0.088 40 0 ACABRN CCNc1ccnnc1 168244605 167313529 /nfs/dbraw/zinc/31/35/29/167313529.db2.gz BKLRUHXJKBGDME-UHFFFAOYSA-N 0 0 123.159 0.908 40 0 ACABRN CCNc1ncnc2n[nH]cc12 4353368 167313686 /nfs/dbraw/zinc/31/36/86/167313686.db2.gz SBDWBYNASHULMY-UHFFFAOYSA-N 0 0 163.184 0.785 40 0 ACABRN CCNc1ncnc2ncn(C)c12 1641528 167314122 /nfs/dbraw/zinc/31/41/22/167314122.db2.gz MEXWNHMQEFVEFC-UHFFFAOYSA-N 0 0 177.211 0.795 40 0 ACABRN CCNc1ncnc2nccnc12 39311505 167314289 /nfs/dbraw/zinc/31/42/89/167314289.db2.gz DPKAMXCZUUUXLA-UHFFFAOYSA-N 0 0 175.195 0.852 40 0 ACABRN CCNc1nc(C)nc(OC)n1 2018448 167314344 /nfs/dbraw/zinc/31/43/44/167314344.db2.gz OYUFSQBBGSLPTL-UHFFFAOYSA-N 0 0 168.200 0.620 40 0 ACABRN CCNc1n[nH]c(N)c1C(=O)OCC 62710842 167314528 /nfs/dbraw/zinc/31/45/28/167314528.db2.gz GLDYRLKQLJXHPV-UHFFFAOYSA-N 0 0 198.226 0.600 40 0 ACABRN CCNc1nc(=O)n(C)s1 72226396 167314953 /nfs/dbraw/zinc/31/49/53/167314953.db2.gz PUICMVBEBLZAEL-UHFFFAOYSA-N 0 0 159.214 0.274 40 0 ACABRN CCNc1ncncc1N 1592097 167315285 /nfs/dbraw/zinc/31/52/85/167315285.db2.gz RLRUJMDXPFHVDE-UHFFFAOYSA-N 0 0 138.174 0.491 40 0 ACABRN CCNc1nnnn1CC 1712714 167315405 /nfs/dbraw/zinc/31/54/05/167315405.db2.gz FHAUNRJTVABNKP-UHFFFAOYSA-N 0 0 141.178 0.125 40 0 ACABRN CCO/C(C)=C/CO 1608870 167315426 /nfs/dbraw/zinc/31/54/26/167315426.db2.gz CDVREMSURGDWNE-GQCTYLIASA-N 0 0 116.160 0.919 40 0 ACABRN CCNc1nn(CC)cc1N 95836726 167315710 /nfs/dbraw/zinc/31/57/10/167315710.db2.gz IDHVMSPZBYFWLQ-UHFFFAOYSA-N 0 0 154.217 0.917 40 0 ACABRN CCNc1nn(C)cc1N 95836770 167315763 /nfs/dbraw/zinc/31/57/63/167315763.db2.gz BAORKUKPAPRVBV-UHFFFAOYSA-N 0 0 140.190 0.434 40 0 ACABRN CCO/C(C)=C\CO 17285037 167315927 /nfs/dbraw/zinc/31/59/27/167315927.db2.gz CDVREMSURGDWNE-XQRVVYSFSA-N 0 0 116.160 0.919 40 0 ACABRN CCOC(=O)/C=C(/C)NC(C)=O 3846668 167316836 /nfs/dbraw/zinc/31/68/36/167316836.db2.gz RNBWGWPKGHGLOY-WAYWQWQTSA-N 0 0 171.196 0.589 40 0 ACABRN CCOC(=O)C=C(N)c1ccccn1 100218102 167317046 /nfs/dbraw/zinc/31/70/46/167317046.db2.gz YYJBOEYBEJCPES-BQYQJAHWSA-N 0 0 192.218 0.944 40 0 ACABRN CCOC(=O)/C=C(\C)NC(N)=O 18056289 167317376 /nfs/dbraw/zinc/31/73/76/167317376.db2.gz RVXCSDJLRCXJCN-SNAWJCMRSA-N 0 0 172.184 0.122 40 0 ACABRN CCOC(=O)C(NC(C)=O)=C(C)O 101157731 167317529 /nfs/dbraw/zinc/31/75/29/167317529.db2.gz YHWKBPAQMGKZGN-FNORWQNLSA-N 0 0 187.195 0.475 40 0 ACABRN CCOC(=O)C=C(C)Nn1cnnc1 2573041 167318197 /nfs/dbraw/zinc/31/81/97/167318197.db2.gz XVZRDSUYUFVMCG-QPJJXVBHSA-N 0 0 196.210 0.289 40 0 ACABRN CCOC(=O)C=C(N)C1CC1 34745420 167318243 /nfs/dbraw/zinc/31/82/43/167318243.db2.gz SJAOFPHBAYOIAX-FNORWQNLSA-N 0 0 155.197 0.802 40 0 ACABRN CCOC(=O)C=C(NC)C(F)F 96529431 167318422 /nfs/dbraw/zinc/31/84/22/167318422.db2.gz YAGZSLPDUMHSEV-PLNGDYQASA-N 0 0 179.166 0.918 40 0 ACABRN CCOC(=O)C=C(N)OCC 16929766 167318572 /nfs/dbraw/zinc/31/85/72/167318572.db2.gz XLTPBSBNLKQLHB-WAYWQWQTSA-N 0 0 159.185 0.386 40 0 in-vitro ACABRN CCOC(=O)C(C)=C(C)N 38892071 167319457 /nfs/dbraw/zinc/31/94/57/167319457.db2.gz AHHWYDQKFSHGNI-WAYWQWQTSA-N 0 0 143.186 0.802 40 0 in-vitro ACABRN CCOC(=O)C(=O)N[C@@H](C)CC 5665685 167320025 /nfs/dbraw/zinc/32/00/25/167320025.db2.gz XUIVXBFJAHRWIO-LURJTMIESA-N 0 0 173.212 0.464 40 0 ACABRN CCOC(=O)C(=O)CF 39326169 167320069 /nfs/dbraw/zinc/32/00/69/167320069.db2.gz SQZVUWRQYOJFGZ-UHFFFAOYSA-N 0 0 134.106 0.088 40 0 ACABRN CCOC(=O)C(O)=CC(=O)C(F)F 100804913 167320137 /nfs/dbraw/zinc/32/01/37/167320137.db2.gz UVYGMVRFNMUGAX-UHFFFAOYSA-N 0 0 194.133 0.343 40 0 ACABRN CCOC(=O)C(=O)Nc1cc(C)no1 1583422 167320244 /nfs/dbraw/zinc/32/02/44/167320244.db2.gz VGSAVMGEPMEQJS-UHFFFAOYSA-N 0 0 198.178 0.485 40 0 ACABRN CCOC(=O)C(=O)Cc1ccccn1 1706866 167320360 /nfs/dbraw/zinc/32/03/60/167320360.db2.gz RUDKNKYELWRKKA-UHFFFAOYSA-N 0 0 193.202 0.756 40 0 ACABRN CCOC(=O)/C=C\N1CC1 17376046 167320883 /nfs/dbraw/zinc/32/08/83/167320883.db2.gz OICDJJATTQWQLV-ARJAWSKDSA-N 0 0 141.170 0.379 40 0 ACABRN CCOC(=O)C(=O)Cc1ccncn1 1562219 167321189 /nfs/dbraw/zinc/32/11/89/167321189.db2.gz OWMPRBZWFCMXRR-UHFFFAOYSA-N 0 0 194.190 0.151 40 0 ACABRN CCOC(=O)/C=C/c1ccnn1C 84148564 167321214 /nfs/dbraw/zinc/32/12/14/167321214.db2.gz KLXDWOCNGSZFPU-SNAWJCMRSA-N 0 0 180.207 0.996 40 0 ACABRN CCOC(=O)C(=O)Cc1cccnn1 1592347 167321389 /nfs/dbraw/zinc/32/13/89/167321389.db2.gz GEMVXGZBNSVVGD-UHFFFAOYSA-N 0 0 194.190 0.151 40 0 ACABRN CCOC(=O)C(=O)N1CC[C@@H](C)C1 40726342 167321569 /nfs/dbraw/zinc/32/15/69/167321569.db2.gz UTMWIACQVGPODZ-SSDOTTSWSA-N 0 0 185.223 0.418 40 0 ACABRN CCOC(=O)C(=O)Cc1ccnnc1 2022308 167321910 /nfs/dbraw/zinc/32/19/10/167321910.db2.gz BWIXVAOEDHROEF-UHFFFAOYSA-N 0 0 194.190 0.151 40 0 ACABRN CCOC(=O)C=C1CCCN1 38265465 167322063 /nfs/dbraw/zinc/32/20/63/167322063.db2.gz LHJWLENSDKDMPJ-SREVYHEPSA-N 0 0 155.197 0.817 40 0 ACABRN CCOC(=O)C(=O)NCc1ccco1 3081916 167322140 /nfs/dbraw/zinc/32/21/40/167322140.db2.gz NQAJJHQYXIZSBM-UHFFFAOYSA-N 0 0 197.190 0.459 40 0 ACABRN CCOC(=O)C(=O)N[C@H](C)CC 5593270 167322172 /nfs/dbraw/zinc/32/21/72/167322172.db2.gz XUIVXBFJAHRWIO-ZCFIWIBFSA-N 0 0 173.212 0.464 40 0 ACABRN CCOC(=O)C=C1CCCN1 100218148 167322288 /nfs/dbraw/zinc/32/22/88/167322288.db2.gz LHJWLENSDKDMPJ-VOTSOKGWSA-N 0 0 155.197 0.817 40 0 ACABRN CCOC(=O)/C=C/N1CC1 1575709 167322299 /nfs/dbraw/zinc/32/22/99/167322299.db2.gz OICDJJATTQWQLV-ONEGZZNKSA-N 0 0 141.170 0.379 40 0 ACABRN CCOC(=O)C(F)(F)[S@@](C)=O 217573475 167322721 /nfs/dbraw/zinc/32/27/21/167322721.db2.gz CXOMEBAPDMHKMA-LLVKDONJSA-N 0 0 186.179 0.521 40 0 ACABRN CCOC(=O)C1=C(C)C(=O)OC1 5066993 167322824 /nfs/dbraw/zinc/32/28/24/167322824.db2.gz KKBQZJBSLDPKJA-UHFFFAOYSA-N 0 0 170.164 0.423 40 0 ACABRN CCOC(=O)C(=O)c1ncccc1F 75865425 167323339 /nfs/dbraw/zinc/32/33/39/167323339.db2.gz VZRQYYIUCKFHBN-UHFFFAOYSA-N 0 0 197.165 0.967 40 0 ACABRN CCOC(=O)C(F)(F)[C@@H](C)O 52254309 167323347 /nfs/dbraw/zinc/32/33/47/167323347.db2.gz ONGVAFSENCMVGI-SCSAIBSYSA-N 0 0 168.139 0.566 40 0 in-vitro ACABRN CCOC(=O)C1(C)OCCO1 1635641 167323499 /nfs/dbraw/zinc/32/34/99/167323499.db2.gz AXJLMGSULDRGHJ-UHFFFAOYSA-N 0 0 160.169 0.313 40 0 ACABRN CCOC(=O)C(C)(C)[C@@H](C)O 1594557 167323695 /nfs/dbraw/zinc/32/36/95/167323695.db2.gz DPZVLAWBYJYWFX-ZCFIWIBFSA-N 0 0 160.213 0.957 40 0 in-vitro ACABRN CCOC(=O)C(=O)c1ccncc1 34410646 167323873 /nfs/dbraw/zinc/32/38/73/167323873.db2.gz RLBYDQQNQFVUMS-UHFFFAOYSA-N 0 0 179.175 0.827 40 0 ACABRN CCOC(=O)C(F)(F)CO 2559538 167324246 /nfs/dbraw/zinc/32/42/46/167324246.db2.gz HHDADYBESRVMSN-UHFFFAOYSA-N 0 0 154.112 0.177 40 0 ACABRN CCOC(=O)C(C(N)=O)=C(C)C 1682770 167324301 /nfs/dbraw/zinc/32/43/01/167324301.db2.gz BTUBFECCEIVQAH-UHFFFAOYSA-N 0 0 171.196 0.371 40 0 ACABRN CCOC(=O)C1(F)[C@H]2CC(O)C[C@H]21 97758633 167324316 /nfs/dbraw/zinc/32/43/16/167324316.db2.gz LRHUACLSEJLJOD-JDFUCDQSSA-N 0 0 188.198 0.659 40 0 ACABRN CCOC(=O)C(F)(F)[S@](C)=O 217573564 167324408 /nfs/dbraw/zinc/32/44/08/167324408.db2.gz CXOMEBAPDMHKMA-NSHDSACASA-N 0 0 186.179 0.521 40 0 ACABRN CCOC(=O)C(C)(C)OC(C)=O 1688311 167324817 /nfs/dbraw/zinc/32/48/17/167324817.db2.gz WDWFBYSNQIKPPY-UHFFFAOYSA-N 0 0 174.196 0.891 40 0 ACABRN CCOC(=O)C(F)(F)[C@H](C)O 52254311 167324858 /nfs/dbraw/zinc/32/48/58/167324858.db2.gz ONGVAFSENCMVGI-BYPYZUCNSA-N 0 0 168.139 0.566 40 0 in-vitro ACABRN CCOC(=O)C(C)(C)[C@H](C)O 5828458 167325148 /nfs/dbraw/zinc/32/51/48/167325148.db2.gz DPZVLAWBYJYWFX-LURJTMIESA-N 0 0 160.213 0.957 40 0 in-vitro ACABRN CCOC(=O)C1=C(OCC)NCC1 242649294 167325562 /nfs/dbraw/zinc/32/55/62/167325562.db2.gz SAADXLKDPWENGP-UHFFFAOYSA-N 0 0 185.223 0.791 40 0 ACABRN CCOC(=O)C1=CC(C)(C)OC1=O 5551621 167325598 /nfs/dbraw/zinc/32/55/98/167325598.db2.gz UPSCNRAMJCKATF-UHFFFAOYSA-N 0 0 184.191 0.811 40 0 ACABRN CCOC(=O)C1=NC=NC1 83749479 167325941 /nfs/dbraw/zinc/32/59/41/167325941.db2.gz IEPUDFBCZIQVBN-UHFFFAOYSA-N 0 0 140.142 0.032 40 0 ACABRN CCOC(=O)C1=CCC[C@H]1O 91351847 167325972 /nfs/dbraw/zinc/32/59/72/167325972.db2.gz ODFAUQJUEVMADD-SSDOTTSWSA-N 0 0 156.181 0.631 40 0 ACABRN CCOC(=O)C1=C[C@@H]2CCO[C@H]2O1 1590957 167326048 /nfs/dbraw/zinc/32/60/48/167326048.db2.gz OYEXUPUOYRRWNX-RCOVLWMOSA-N 0 0 184.191 0.826 40 0 ACABRN CCOC(=O)C1=CCC[C@@H]1O 91351846 167326350 /nfs/dbraw/zinc/32/63/50/167326350.db2.gz ODFAUQJUEVMADD-ZETCQYMHSA-N 0 0 156.181 0.631 40 0 ACABRN CCOC(=O)C1=C(N)SCC1 79006608 167326370 /nfs/dbraw/zinc/32/63/70/167326370.db2.gz YKKFCDFHPOPQRR-UHFFFAOYSA-N 0 0 173.237 0.857 40 0 ACABRN CCOC(=O)C1=C[C@H]2CCO[C@H]2O1 1590955 167326445 /nfs/dbraw/zinc/32/64/45/167326445.db2.gz OYEXUPUOYRRWNX-MUWHJKNJSA-N 0 0 184.191 0.826 40 0 ACABRN CCOC(=O)C1=CCCO1 39087404 167326785 /nfs/dbraw/zinc/32/67/85/167326785.db2.gz BIYJMHBVSUMWGX-UHFFFAOYSA-N 0 0 142.154 0.854 40 0 ACABRN CCOC(=O)C1=C(N)SC(=O)C1 5120877 167326792 /nfs/dbraw/zinc/32/67/92/167326792.db2.gz GIWALPFRACKSMT-UHFFFAOYSA-N 0 0 187.220 0.383 40 0 ACABRN CCOC(=O)C1[C@H]2CC(=O)C[C@@H]12 95835922 167326808 /nfs/dbraw/zinc/32/68/08/167326808.db2.gz KWLBCWQUIUVLCR-DHBOJHSNSA-N 0 0 168.192 0.775 40 0 ACABRN CCOC(=O)C1=C[C@@H]2CCO[C@@H]2O1 1590958 167326830 /nfs/dbraw/zinc/32/68/30/167326830.db2.gz OYEXUPUOYRRWNX-IMTBSYHQSA-N 0 0 184.191 0.826 40 0 ACABRN CCOC(=O)C1=C[C@H]2CCO[C@@H]2O1 1590956 167327681 /nfs/dbraw/zinc/32/76/81/167327681.db2.gz OYEXUPUOYRRWNX-HZGVNTEJSA-N 0 0 184.191 0.826 40 0 ACABRN CCOC(=O)C1[C@H]2CC(O)C[C@@H]12 95835914 167327706 /nfs/dbraw/zinc/32/77/06/167327706.db2.gz UJQGBLCKEKGWPH-XSHWGTKXSA-N 0 0 170.208 0.566 40 0 ACABRN CCOC(=O)C1COCCC1=O 140654916 167328129 /nfs/dbraw/zinc/32/81/29/167328129.db2.gz IJJPGCZLHBVWTJ-UHFFFAOYSA-N 0 0 172.180 0.782 40 0 in-vitro ACABRN CCOC(=O)C1=CNCCC1 31667169 167328220 /nfs/dbraw/zinc/32/82/20/167328220.db2.gz DYPMGDXWHGOTNI-UHFFFAOYSA-N 0 0 155.197 0.817 40 0 ACABRN CCOC(=O)C1=C[C@H](C(F)F)NN1 217740916 167328372 /nfs/dbraw/zinc/32/83/72/167328372.db2.gz DTWLXDXYNHNZOA-SCSAIBSYSA-N 0 0 192.165 0.533 40 0 ACABRN CCOC(=O)C1CC(=O)CC(=O)C1 102212965 167328407 /nfs/dbraw/zinc/32/84/07/167328407.db2.gz RPRRICYOWFRORO-UHFFFAOYSA-N 0 0 184.191 0.488 40 0 ACABRN CCOC(=O)CC(=O)C=C(C)O 100263763 167328472 /nfs/dbraw/zinc/32/84/72/167328472.db2.gz SSOOGSMECVGPOT-UHFFFAOYSA-N 0 0 172.180 0.488 40 0 ACABRN CCOC(=O)C1CSC1 89157652 167328568 /nfs/dbraw/zinc/32/85/68/167328568.db2.gz SBIDYAWUQZXUCX-UHFFFAOYSA-N 0 0 146.211 0.913 40 0 ACABRN CCOC(=O)CC(=O)CF 1605456 167328661 /nfs/dbraw/zinc/32/86/61/167328661.db2.gz KQBYNGJTZNCQCO-UHFFFAOYSA-N 0 0 148.133 0.478 40 0 ACABRN CCOC(=O)CCNN(C)C 19167381 167329277 /nfs/dbraw/zinc/32/92/77/167329277.db2.gz YOZNOKNEBAAMKA-UHFFFAOYSA-N 0 0 160.217 0.006 40 0 ACABRN CCOC(=O)CCOCCN1CC1 4775887 167329577 /nfs/dbraw/zinc/32/95/77/167329577.db2.gz ROXLSIOZWZCFDZ-UHFFFAOYSA-N 0 0 187.239 0.272 40 0 ACABRN CCOC(=O)CCCCO 39340162 167330196 /nfs/dbraw/zinc/33/01/96/167330196.db2.gz FKHNTGWOIDULDM-UHFFFAOYSA-N 0 0 146.186 0.712 40 0 in-vitro ACABRN CCOC(=O)C=C(C)N 1558972 167330417 /nfs/dbraw/zinc/33/04/17/167330417.db2.gz MBWLFLMQDIFCEN-UHFFFAOYSA-N 0 0 129.159 0.979 40 0 ACABRN CCOC(=O)CCN(CC)C(C)=O 1728115 167330544 /nfs/dbraw/zinc/33/05/44/167330544.db2.gz KCROSYWIKWNHMK-UHFFFAOYSA-N 0 0 187.239 0.808 40 0 ACABRN CCOC(=O)CCCS(C)(=O)=O 1666940 167330854 /nfs/dbraw/zinc/33/08/54/167330854.db2.gz UQRZMVLNVQEHFI-UHFFFAOYSA-N 0 0 194.252 0.374 40 0 ACABRN CCOC(=O)CCCOC(C)=O 2562373 167331614 /nfs/dbraw/zinc/33/16/14/167331614.db2.gz KMPQIYXXLIFPKA-UHFFFAOYSA-N 0 0 174.196 0.893 40 0 in-vitro ACABRN CCOC(=O)CCc1ncccn1 39121004 167332733 /nfs/dbraw/zinc/33/27/33/167332733.db2.gz XZMZHLGLBXLEPY-UHFFFAOYSA-N 0 0 180.207 0.972 40 0 ACABRN CCOC(=O)CCc1c[nH]cn1 1589282 167333125 /nfs/dbraw/zinc/33/31/25/167333125.db2.gz LWHFDBRSCJFSGR-UHFFFAOYSA-N 0 0 168.196 0.905 40 0 ACABRN CCOC(=O)CCc1cncnc1 85491010 167333707 /nfs/dbraw/zinc/33/37/07/167333707.db2.gz BQRRNZRDNKXREU-UHFFFAOYSA-N 0 0 180.207 0.972 40 0 ACABRN CCOC(=O)CNC(=O)OC(C)C 1651993 167334215 /nfs/dbraw/zinc/33/42/15/167334215.db2.gz AXAVDXHUGXFCMJ-UHFFFAOYSA-N 0 0 189.211 0.684 40 0 ACABRN CCOC(=O)CNCc1ncccn1 54459262 167334918 /nfs/dbraw/zinc/33/49/18/167334918.db2.gz DPFWANBRJYORBI-UHFFFAOYSA-N 0 0 195.222 0.129 40 0 in-vitro ACABRN CCOC(=O)CNCc1cccnc1 13281578 167335480 /nfs/dbraw/zinc/33/54/80/167335480.db2.gz KMURZYBMCVUBNG-UHFFFAOYSA-N 0 0 194.234 0.734 40 0 ACABRN CCOC(=O)COCC1(C)COC1 66309262 167335772 /nfs/dbraw/zinc/33/57/72/167335772.db2.gz BNZDQYRSPXEZKY-UHFFFAOYSA-N 0 0 188.223 0.603 40 0 ACABRN CCOC(=O)COC(C)=O 1736012 167335927 /nfs/dbraw/zinc/33/59/27/167335927.db2.gz ZWCRLFIZIYVXMG-UHFFFAOYSA-N 0 0 146.142 0.113 40 0 ACABRN CCOC(=O)COc1ccc(=O)[nH]n1 16847356 167335988 /nfs/dbraw/zinc/33/59/88/167335988.db2.gz DBXBIRDEWZUVDV-UHFFFAOYSA-N 0 0 198.178 0.124 40 0 ACABRN CCOC(=O)C[C@H]1COCCO1 117656871 167336492 /nfs/dbraw/zinc/33/64/92/167336492.db2.gz LBDCNRRTOHEAKR-ZETCQYMHSA-N 0 0 174.196 0.355 40 0 ACABRN CCOC(=O)C[C@H](N)C(F)F 96529566 167336514 /nfs/dbraw/zinc/33/65/14/167336514.db2.gz ANIRNWHKJHODFG-BYPYZUCNSA-N 0 0 167.155 0.532 40 0 ACABRN CCOC(=O)C[C@H](O)C(C)C 32218942 167336579 /nfs/dbraw/zinc/33/65/79/167336579.db2.gz ODYXCJVPPHSSIG-ZETCQYMHSA-N 0 0 160.213 0.957 40 0 ACABRN CCOC(=O)C[C@@]([NH3+])(CC)C(=O)[O-] 64219535 167336613 /nfs/dbraw/zinc/33/66/13/167336613.db2.gz OHYSATZTWCWEHR-QMMMGPOBSA-N 0 0 189.211 0.132 40 0 ACABRN CCOC(=O)C[C@H]1CCO1 95093137 167336891 /nfs/dbraw/zinc/33/68/91/167336891.db2.gz KUYFAJSMQUSUCX-ZCFIWIBFSA-N 0 0 144.170 0.729 40 0 ACABRN CCOC(=O)C[C@@H]1COCCO1 117656868 167337038 /nfs/dbraw/zinc/33/70/38/167337038.db2.gz LBDCNRRTOHEAKR-SSDOTTSWSA-N 0 0 174.196 0.355 40 0 ACABRN CCOC(=O)C[C@H](C)N1CC1 1667867 167337078 /nfs/dbraw/zinc/33/70/78/167337078.db2.gz QTFXPUSOHNEUAS-ZETCQYMHSA-N 0 0 157.213 0.644 40 0 ACABRN CCOC(=O)C[C@H](O)CF 2045794 167337221 /nfs/dbraw/zinc/33/72/21/167337221.db2.gz BDJOWUSSQPQXSW-YFKPBYRVSA-N 0 0 150.149 0.270 40 0 ACABRN CCOC(=O)C[C@H](O)C(F)F 34286280 167337297 /nfs/dbraw/zinc/33/72/97/167337297.db2.gz AVOIWRHEAKPCCW-BYPYZUCNSA-N 0 0 168.139 0.566 40 0 ACABRN CCOC(=O)C[C@H]1NC(=O)CS1 5722662 167337341 /nfs/dbraw/zinc/33/73/41/167337341.db2.gz CWVMIVXNCWYTHH-LURJTMIESA-N 0 0 189.236 0.129 40 0 ACABRN CCOC(=O)C[C@H](O)CC 1766029 167337346 /nfs/dbraw/zinc/33/73/46/167337346.db2.gz YESYELHMPYCIAQ-ZCFIWIBFSA-N 0 0 146.186 0.711 40 0 ACABRN CCOC(=O)C[C@H]1CCOC1=O 5574973 167337481 /nfs/dbraw/zinc/33/74/81/167337481.db2.gz BCVZFYMADRCUDJ-ZCFIWIBFSA-N 0 0 172.180 0.503 40 0 ACABRN CCOC(=O)C[C@@H]1CCOC1=O 4972690 167337494 /nfs/dbraw/zinc/33/74/94/167337494.db2.gz BCVZFYMADRCUDJ-LURJTMIESA-N 0 0 172.180 0.503 40 0 ACABRN CCOC(=O)C[C@@H]1NC(=O)CS1 1624631 167337684 /nfs/dbraw/zinc/33/76/84/167337684.db2.gz CWVMIVXNCWYTHH-ZCFIWIBFSA-N 0 0 189.236 0.129 40 0 ACABRN CCOC(=O)C[C@H](C)CCO 1612988 167337712 /nfs/dbraw/zinc/33/77/12/167337712.db2.gz GVLLHACXVBFTRV-SSDOTTSWSA-N 0 0 160.213 0.958 40 0 ACABRN CCOC(=O)C[C@@H]1CCO1 95093136 167337901 /nfs/dbraw/zinc/33/79/01/167337901.db2.gz KUYFAJSMQUSUCX-LURJTMIESA-N 0 0 144.170 0.729 40 0 ACABRN CCOC(=O)Cc1cnc(C)[nH]c1=O 16998012 167338349 /nfs/dbraw/zinc/33/83/49/167338349.db2.gz PRAINMVCYZHQED-UHFFFAOYSA-N 0 0 196.206 0.184 40 0 ACABRN CCOC(=O)N1C=C[C@H](O)CC1 5664560 167338539 /nfs/dbraw/zinc/33/85/39/167338539.db2.gz FCGREWKWOBEUCY-ZETCQYMHSA-N 0 0 171.196 0.723 40 0 ACABRN CCOC(=O)Cc1coc(CN)n1 218702666 167338621 /nfs/dbraw/zinc/33/86/21/167338621.db2.gz ZKOSWYHKQMSUAF-UHFFFAOYSA-N 0 0 184.195 0.239 40 0 ACABRN CCOC(=O)N1C=C[C@@H](O)CC1 5830090 167338682 /nfs/dbraw/zinc/33/86/82/167338682.db2.gz FCGREWKWOBEUCY-SSDOTTSWSA-N 0 0 171.196 0.723 40 0 ACABRN CCOC(=O)N1CCCC1=O 4778009 167338967 /nfs/dbraw/zinc/33/89/67/167338967.db2.gz ZSUZUJSDKZPWHH-UHFFFAOYSA-N 0 0 157.169 0.765 40 0 ACABRN CCOC(=O)N1C(=O)CSC1=O 32594599 167339143 /nfs/dbraw/zinc/33/91/43/167339143.db2.gz FNXJXKDQSFXRQW-UHFFFAOYSA-N 0 0 189.192 0.838 40 0 ACABRN CCOC(=O)Cn1cncc1C 13281797 167339564 /nfs/dbraw/zinc/33/95/64/167339564.db2.gz FGAQTRLMOBWWAJ-UHFFFAOYSA-N 0 0 168.196 0.755 40 0 ACABRN CCOC(=O)Cc1ncc[nH]1 39091017 167339649 /nfs/dbraw/zinc/33/96/49/167339649.db2.gz KLCOGRIYZVTKIY-UHFFFAOYSA-N 0 0 154.169 0.515 40 0 ACABRN CCOC(=O)N1CC1 1634243 167339680 /nfs/dbraw/zinc/33/96/80/167339680.db2.gz MGPDSKXOTDLPJE-UHFFFAOYSA-N 0 0 115.132 0.459 40 0 ACABRN CCOC(=O)Cc1cnc(N)o1 22611212 167339943 /nfs/dbraw/zinc/33/99/43/167339943.db2.gz ZBEFXBJFVXIJGA-UHFFFAOYSA-N 0 0 170.168 0.362 40 0 ACABRN CCOC(=O)Cc1coc(CO)n1 117674316 167340161 /nfs/dbraw/zinc/34/01/61/167340161.db2.gz DLYNRWOLRXHSEI-UHFFFAOYSA-N 0 0 185.179 0.273 40 0 ACABRN CCOC(=O)Cc1nc(COC)n[nH]1 26440554 167340295 /nfs/dbraw/zinc/34/02/95/167340295.db2.gz IDANDYSTDZYTQS-UHFFFAOYSA-N 0 0 199.210 0.057 40 0 ACABRN CCOC(=O)Cc1cncnc1 52886663 167340372 /nfs/dbraw/zinc/34/03/72/167340372.db2.gz JYFYKRSTLSLCFM-UHFFFAOYSA-N 0 0 166.180 0.582 40 0 ACABRN CCOC(=O)Cc1cnn(C)c1 48769879 167340541 /nfs/dbraw/zinc/34/05/41/167340541.db2.gz IRQDCFLSECOAME-UHFFFAOYSA-N 0 0 168.196 0.526 40 0 ACABRN CCOC(=O)Cn1nc(C)nc1C 41042368 167340573 /nfs/dbraw/zinc/34/05/73/167340573.db2.gz CLGOVALFRNBOAG-UHFFFAOYSA-N 0 0 183.211 0.458 40 0 ACABRN CCOC(=O)Cn1ccccc1=O 8383098 167340757 /nfs/dbraw/zinc/34/07/57/167340757.db2.gz IGYRYYXCNGAXIW-UHFFFAOYSA-N 0 0 181.191 0.411 40 0 ACABRN CCOC(=O)NC(=O)CC 1730316 167340950 /nfs/dbraw/zinc/34/09/50/167340950.db2.gz NFSZCRFKMVJOFF-UHFFFAOYSA-N 0 0 145.158 0.669 40 0 ACABRN CCOC(=O)N1CCN(C)CC1 23379482 167340967 /nfs/dbraw/zinc/34/09/67/167340967.db2.gz USYYUUDWGLOMDJ-UHFFFAOYSA-N 0 0 172.228 0.390 40 0 ACABRN CCOC(=O)NCC(C)(C)O 1668619 167341210 /nfs/dbraw/zinc/34/12/10/167341210.db2.gz QTHNQFWKFUBQQN-UHFFFAOYSA-N 0 0 161.201 0.503 40 0 ACABRN CCOC(=O)NC/C=C/CO 1614445 167341750 /nfs/dbraw/zinc/34/17/50/167341750.db2.gz PYFSHSLWJJRPKR-ONEGZZNKSA-N 0 0 159.185 0.281 40 0 ACABRN CCOC(=O)NC1CC1 1702810 167342370 /nfs/dbraw/zinc/34/23/70/167342370.db2.gz ODGKXEAUBMEZTE-UHFFFAOYSA-N 0 0 129.159 0.895 40 0 ACABRN CCOC(=O)NOCOC 1563613 167342463 /nfs/dbraw/zinc/34/24/63/167342463.db2.gz QWRWZRXZQBURBU-UHFFFAOYSA-N 0 0 149.146 0.268 40 0 ACABRN CCOC(=O)NC/C=C\CO 17176788 167342526 /nfs/dbraw/zinc/34/25/26/167342526.db2.gz PYFSHSLWJJRPKR-ARJAWSKDSA-N 0 0 159.185 0.281 40 0 ACABRN CCOC(=O)N=S=O 5459394 167343439 /nfs/dbraw/zinc/34/34/39/167343439.db2.gz WWKLPECCKCCXBJ-UHFFFAOYSA-N 0 0 135.144 0.540 40 0 ACABRN CCOC(=O)[C@@H](C)C(=O)COC 8700344 167343867 /nfs/dbraw/zinc/34/38/67/167343867.db2.gz ODDDUGHVGAOYKN-LURJTMIESA-N 0 0 174.196 0.401 40 0 ACABRN CCOC(=O)Nc1cccc[n+]1[O-] 1599789 167344009 /nfs/dbraw/zinc/34/40/09/167344009.db2.gz NZKZWGYOFVQFNU-UHFFFAOYSA-N 0 0 182.179 0.888 40 0 ACABRN CCOC(=O)Nc1cc(N)ncn1 1698322 167344535 /nfs/dbraw/zinc/34/45/35/167344535.db2.gz LGIFJISQGXJRBS-UHFFFAOYSA-N 0 0 182.183 0.627 40 0 ACABRN CCOC(=O)O[C@H](C)C(=O)OC 1698674 167345283 /nfs/dbraw/zinc/34/52/83/167345283.db2.gz QTFNQMFEHUAHPP-RXMQYKEDSA-N 0 0 176.168 0.721 40 0 ACABRN CCOC(=O)O[C@@H](C)C(=O)OC 2041790 167345437 /nfs/dbraw/zinc/34/54/37/167345437.db2.gz QTFNQMFEHUAHPP-YFKPBYRVSA-N 0 0 176.168 0.721 40 0 ACABRN CCOC(=O)[C@@H](C)C(=O)CF 1614537 167346035 /nfs/dbraw/zinc/34/60/35/167346035.db2.gz PPEFIXDYILGYJR-YFKPBYRVSA-N 0 0 162.160 0.724 40 0 ACABRN CCOC(=O)[C@@H](C)OC(C)=O 1680780 167347094 /nfs/dbraw/zinc/34/70/94/167347094.db2.gz BCHOKJRLDTXCSF-RXMQYKEDSA-N 0 0 160.169 0.501 40 0 ACABRN CCOC(=O)[C@@H](C)[C@H](C)O 14489013 167347447 /nfs/dbraw/zinc/34/74/47/167347447.db2.gz BZFWGBFTIQSEBN-WDSKDSINSA-N 0 0 146.186 0.566 40 0 in-vitro ACABRN CCOC(=O)[C@@H](C)[C@@H](C)O 14489009 167348059 /nfs/dbraw/zinc/34/80/59/167348059.db2.gz BZFWGBFTIQSEBN-NTSWFWBYSA-N 0 0 146.186 0.566 40 0 in-vitro ACABRN CCOC(=O)[C@@H](C)n1ccccc1=O 113544006 167348327 /nfs/dbraw/zinc/34/83/27/167348327.db2.gz ZFNYKFPTYJBSLZ-MRVPVSSYSA-N 0 0 195.218 0.972 40 0 ACABRN CCOC(=O)[C@@H](N)CSC(C)=O 33961645 167349001 /nfs/dbraw/zinc/34/90/01/167349001.db2.gz ZWHMJCUATABWOE-LURJTMIESA-N 0 0 191.252 0.157 40 0 ACABRN CCOC(=O)[C@@H](C)OCC 2044009 167349210 /nfs/dbraw/zinc/34/92/10/167349210.db2.gz UHKJHMOIRYZSTH-ZCFIWIBFSA-N 0 0 146.186 0.975 40 0 ACABRN CCOC(=O)[C@@H](CC)NC(C)=O 39210080 167349813 /nfs/dbraw/zinc/34/98/13/167349813.db2.gz BCHLEBVLGROTNV-SSDOTTSWSA-N 0 0 173.212 0.464 40 0 ACABRN CCOC(=O)[C@@H](O)c1ccc[nH]1 5833295 167350182 /nfs/dbraw/zinc/35/01/82/167350182.db2.gz BFGZVSOUHSQURR-ZETCQYMHSA-N 0 0 169.180 0.611 40 0 ACABRN CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1C 5709982 167350448 /nfs/dbraw/zinc/35/04/48/167350448.db2.gz QIGPSVDEHSYSGF-FSPLSTOPSA-N 0 0 198.222 0.738 40 0 ACABRN CCOC(=O)[C@@H](OC)C(C)=O 100016265 167350741 /nfs/dbraw/zinc/35/07/41/167350741.db2.gz DRZYDJCJGUTAQC-LURJTMIESA-N 0 0 160.169 0.154 40 0 ACABRN CCOC(=O)[C@@H]1CC=CCO1 36436825 167351087 /nfs/dbraw/zinc/35/10/87/167351087.db2.gz LVSGIRALGRTDAN-ZETCQYMHSA-N 0 0 156.181 0.895 40 0 ACABRN CCOC(=O)[C@@H]1C(=O)NCC1(C)C 95725466 167351138 /nfs/dbraw/zinc/35/11/38/167351138.db2.gz NLXAIUZFENMMEA-LURJTMIESA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@@H](N)c1ccc(O)cc1 31352121 167351273 /nfs/dbraw/zinc/35/12/73/167351273.db2.gz CVWJDUUVFSVART-VIFPVBQESA-N 0 0 195.218 0.955 40 0 in-vitro ACABRN CCOC(=O)[C@@H]1CCCN1C 4804088 167351412 /nfs/dbraw/zinc/35/14/12/167351412.db2.gz FBTUOHOLPTXSPX-ZETCQYMHSA-N 0 0 157.213 0.644 40 0 ACABRN CCOC(=O)[C@@H]1C=C1C(C)(C)O 1638661 167351917 /nfs/dbraw/zinc/35/19/17/167351917.db2.gz YWJRVKPZFBEKRF-ZCFIWIBFSA-N 0 0 170.208 0.877 40 0 ACABRN CCOC(=O)[C@@H]1CCN1C 5717353 167352238 /nfs/dbraw/zinc/35/22/38/167352238.db2.gz QBULRTGDECWCKE-LURJTMIESA-N 0 0 143.186 0.254 40 0 ACABRN CCOC(=O)[C@@H]1C(=O)NC(C)=N[C@@H]1C 98086090 167352402 /nfs/dbraw/zinc/35/24/02/167352402.db2.gz SPKOUTLCXCMIJO-VDTYLAMSSA-N 0 0 198.222 0.102 40 0 ACABRN CCOC(=O)C(SC)=C(C)O 96509680 167352452 /nfs/dbraw/zinc/35/24/52/167352452.db2.gz OTSZNJPJMBPQTN-LURJTMIESA-N 0 0 176.237 0.870 40 0 ACABRN CCOC(=O)[C@@H]1CC(C)(C)OC1=O 1716484 167352460 /nfs/dbraw/zinc/35/24/60/167352460.db2.gz ZBLCRMTYDQGIOK-LURJTMIESA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@@H]1CC=CN1C(C)=O 3846726 167352513 /nfs/dbraw/zinc/35/25/13/167352513.db2.gz YSYAJSRTFSDXAT-QMMMGPOBSA-N 0 0 183.207 0.684 40 0 ACABRN CCOC(=O)[C@@H]1CCC=N1 13480249 167352558 /nfs/dbraw/zinc/35/25/58/167352558.db2.gz GIBYAWAMDZXFJS-LURJTMIESA-N 0 0 141.170 0.783 40 0 ACABRN CCOC(=O)[C@@H]1CCC(=S)N1 39116181 167352574 /nfs/dbraw/zinc/35/25/74/167352574.db2.gz MKXRCPKGURCHRF-YFKPBYRVSA-N 0 0 173.237 0.629 40 0 ACABRN CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1C 5709989 167352585 /nfs/dbraw/zinc/35/25/85/167352585.db2.gz QIGPSVDEHSYSGF-VDTYLAMSSA-N 0 0 198.222 0.738 40 0 ACABRN CCOC(=O)[C@@H]1C(=O)NC(C)=N[C@H]1C 98086088 167352700 /nfs/dbraw/zinc/35/27/00/167352700.db2.gz SPKOUTLCXCMIJO-FSPLSTOPSA-N 0 0 198.222 0.102 40 0 ACABRN CCOC(=O)C1=C(O)CCC[NH2+]C1 26897119 167353220 /nfs/dbraw/zinc/35/32/20/167353220.db2.gz CLSQZCJRWMAVIL-SSDOTTSWSA-N 0 0 185.223 0.118 40 0 ACABRN CCOC(=O)[C@@H]1OC2(CCCC2)C1=O 238797096 167353241 /nfs/dbraw/zinc/35/32/41/167353241.db2.gz AQIZJJUFJGCVLS-SSDOTTSWSA-N 0 0 198.218 0.830 40 0 ACABRN CCOC(=O)[C@@H]1COC(C)=N1 21983307 167353262 /nfs/dbraw/zinc/35/32/62/167353262.db2.gz CPCNDUSWYOZLDS-LURJTMIESA-N 0 0 157.169 0.367 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@H]1c1nnco1 95532247 167353288 /nfs/dbraw/zinc/35/32/88/167353288.db2.gz QYIUSSDHLYJAKB-NTSWFWBYSA-N 0 0 182.179 0.736 40 0 ACABRN CCOC(=O)[C@@H]1O[C@H]1c1cncnc1 96529775 167353399 /nfs/dbraw/zinc/35/33/99/167353399.db2.gz HXOUWPSKNNOOKQ-JGVFFNPUSA-N 0 0 194.190 0.480 40 0 ACABRN CCOC(=O)[C@@H]1SCC[C@@]1(C)O 1639264 167353498 /nfs/dbraw/zinc/35/34/98/167353498.db2.gz MWFFELQLOAOZSY-POYBYMJQSA-N 0 0 190.264 0.806 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H](C)CNC1=O 19770086 167353586 /nfs/dbraw/zinc/35/35/86/167353586.db2.gz MYTPYJOXYXVLKN-NKWVEPMBSA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@H]1c1nnc[nH]1 95532243 167353748 /nfs/dbraw/zinc/35/37/48/167353748.db2.gz OQQKQXMMCZXFCS-NTSWFWBYSA-N 0 0 181.195 0.471 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H]1/C=C/C(N)=O 44261814 167353853 /nfs/dbraw/zinc/35/38/53/167353853.db2.gz KXZHLPQPPVLJPN-KYNVUQBWSA-N 0 0 183.207 0.227 40 0 ACABRN CCOC(=O)[C@@H]1CCO1 104842576 167353933 /nfs/dbraw/zinc/35/39/33/167353933.db2.gz KWGPSDZDBAGXEY-YFKPBYRVSA-N 0 0 130.143 0.338 40 0 ACABRN CCOC(=O)[C@@H]1O[C@@H]1c1cncnc1 96529779 167353939 /nfs/dbraw/zinc/35/39/39/167353939.db2.gz HXOUWPSKNNOOKQ-HTQZYQBOSA-N 0 0 194.190 0.480 40 0 ACABRN CCOC(=O)[C@@H]1SCC[C@]1(C)O 1639266 167353980 /nfs/dbraw/zinc/35/39/80/167353980.db2.gz MWFFELQLOAOZSY-XPUUQOCRSA-N 0 0 190.264 0.806 40 0 ACABRN CCOC(=O)[C@@H]1CCOC(=O)CC1 217774335 167354000 /nfs/dbraw/zinc/35/40/00/167354000.db2.gz MEYMFRXJFXOZHU-ZETCQYMHSA-N 0 0 186.207 0.893 40 0 ACABRN CCOC(=O)[C@H]1C[C@H](CO)C1 230400632 167354114 /nfs/dbraw/zinc/35/41/14/167354114.db2.gz MZSYECJIYVQOQK-KNVOCYPGSA-N 0 0 158.197 0.568 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@]1(C)OC(C)=O 1681269 167354123 /nfs/dbraw/zinc/35/41/23/167354123.db2.gz BYHJWLVRFNSWOQ-IONNQARKSA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H](C)CCN1 34027392 167354254 /nfs/dbraw/zinc/35/42/54/167354254.db2.gz GHBNOCBWSUHAAA-SFYZADRCSA-N 0 0 171.240 0.938 40 0 in-vitro ACABRN CCOC(=O)[C@@H]1C[C@@H]1/C=C/C(N)=O 44261806 167354356 /nfs/dbraw/zinc/35/43/56/167354356.db2.gz KXZHLPQPPVLJPN-HKFDCFJWSA-N 0 0 183.207 0.227 40 0 ACABRN CCOC(=O)[C@@H]1CCNC(=O)C1 60176003 167354729 /nfs/dbraw/zinc/35/47/29/167354729.db2.gz UERLUQPNUZNORC-ZCFIWIBFSA-N 0 0 171.196 0.076 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@H](C)CNC1=O 19770084 167354794 /nfs/dbraw/zinc/35/47/94/167354794.db2.gz MYTPYJOXYXVLKN-RNFRBKRXSA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H]1c1nnco1 95532249 167354855 /nfs/dbraw/zinc/35/48/55/167354855.db2.gz QYIUSSDHLYJAKB-PHDIDXHHSA-N 0 0 182.179 0.736 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H]1c1nnc[nH]1 95532245 167354895 /nfs/dbraw/zinc/35/48/95/167354895.db2.gz OQQKQXMMCZXFCS-PHDIDXHHSA-N 0 0 181.195 0.471 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H]1F 36466111 167354951 /nfs/dbraw/zinc/35/49/51/167354951.db2.gz OGSXKPYGEILMIG-RFZPGFLSSA-N 0 0 132.134 0.908 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@H]2CC(=O)N[C@H]1C2 217612531 167354980 /nfs/dbraw/zinc/35/49/80/167354980.db2.gz VDEKTEHQRCGTJV-RNJXMRFFSA-N 0 0 197.234 0.464 40 0 ACABRN CCOC(=O)[C@@H]1C[C@]1(C)OC(C)=O 1681267 167355043 /nfs/dbraw/zinc/35/50/43/167355043.db2.gz BYHJWLVRFNSWOQ-CBAPKCEASA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@@]1(CC)CCOC1=O 5599187 167355592 /nfs/dbraw/zinc/35/55/92/167355592.db2.gz CECVZLLPZCXYAQ-SECBINFHSA-N 0 0 186.207 0.893 40 0 ACABRN CCOC(=O)[C@@]1(C)CCC1=O 39088000 167355804 /nfs/dbraw/zinc/35/58/04/167355804.db2.gz KKHJVVQIAWRCQC-QMMMGPOBSA-N 0 0 156.181 0.919 40 0 ACABRN CCOC(=O)[C@H](C)C(=O)COC 8700345 167355991 /nfs/dbraw/zinc/35/59/91/167355991.db2.gz ODDDUGHVGAOYKN-ZCFIWIBFSA-N 0 0 174.196 0.401 40 0 ACABRN CCOC(=O)[C@H](C)C(=O)CF 2045793 167356324 /nfs/dbraw/zinc/35/63/24/167356324.db2.gz PPEFIXDYILGYJR-RXMQYKEDSA-N 0 0 162.160 0.724 40 0 ACABRN CCOC(=O)[C@@H]1[C@H]2C(=O)CC[C@H]21 34413340 167356435 /nfs/dbraw/zinc/35/64/35/167356435.db2.gz WTXWGJHLNCVWJH-NJUXHZRNSA-N 0 0 168.192 0.775 40 0 ACABRN CCOC(=O)[C@@]1(C)CCCC(=O)N1 39422936 167356657 /nfs/dbraw/zinc/35/66/57/167356657.db2.gz ORNCYRNLGOEJNS-SECBINFHSA-N 0 0 185.223 0.608 40 0 ACABRN CCOC(=O)[C@@]1(C)ON=C(C)O1 218774384 167356909 /nfs/dbraw/zinc/35/69/09/167356909.db2.gz HOQMGQIYBOPBRA-SSDOTTSWSA-N 0 0 173.168 0.646 40 0 ACABRN CCOC(=O)[C@@H]1[C@H]2COCOC[C@H]21 100276878 167357120 /nfs/dbraw/zinc/35/71/20/167357120.db2.gz OWIYPKUIIQGCMK-JIGDXULJSA-N 0 0 186.207 0.416 40 0 ACABRN CCOC(=O)[C@@]12C[C@@H]1COC2=O 39168355 167357203 /nfs/dbraw/zinc/35/72/03/167357203.db2.gz FZNZMKYHAARKOO-SVGQVSJJSA-N 0 0 170.164 0.113 40 0 ACABRN CCOC(=O)[C@H](C)[C@@H](C)O 14489011 167358042 /nfs/dbraw/zinc/35/80/42/167358042.db2.gz BZFWGBFTIQSEBN-PHDIDXHHSA-N 0 0 146.186 0.566 40 0 in-vitro ACABRN CCOC(=O)[C@H](CC)N1CCCC1=O 13559017 167358078 /nfs/dbraw/zinc/35/80/78/167358078.db2.gz SHDMCZAXOGVTRN-QMMMGPOBSA-N 0 0 199.250 0.951 40 0 in-vitro ACABRN CCOC(=O)[C@H](N)c1ccc(O)cc1 31352124 167358379 /nfs/dbraw/zinc/35/83/79/167358379.db2.gz CVWJDUUVFSVART-SECBINFHSA-N 0 0 195.218 0.955 40 0 ACABRN CCOC(=O)[C@H](C)[C@H](C)O 13513044 167358597 /nfs/dbraw/zinc/35/85/97/167358597.db2.gz BZFWGBFTIQSEBN-RITPCOANSA-N 0 0 146.186 0.566 40 0 in-vitro,metabolite ACABRN CCOC(=O)[C@H](C)n1ccccc1=O 113544003 167359088 /nfs/dbraw/zinc/35/90/88/167359088.db2.gz ZFNYKFPTYJBSLZ-QMMMGPOBSA-N 0 0 195.218 0.972 40 0 ACABRN CCOC(=O)[C@H](C)OCC 1690947 167359284 /nfs/dbraw/zinc/35/92/84/167359284.db2.gz UHKJHMOIRYZSTH-LURJTMIESA-N 0 0 146.186 0.975 40 0 ACABRN CCOC(=O)[C@H](C)OC(C)=O 5575470 167359478 /nfs/dbraw/zinc/35/94/78/167359478.db2.gz BCHOKJRLDTXCSF-YFKPBYRVSA-N 0 0 160.169 0.501 40 0 ACABRN CCOC(=O)[C@H](C)OC 2382895 167360212 /nfs/dbraw/zinc/36/02/12/167360212.db2.gz WHRLOJCOIKOQGL-YFKPBYRVSA-N 0 0 132.159 0.584 40 0 in-vitro ACABRN CCOC(=O)[C@H](N)C(C)(C)C 13351738 167360216 /nfs/dbraw/zinc/36/02/16/167360216.db2.gz DZYMZVGPERHWSO-LURJTMIESA-N 0 0 159.229 0.923 40 0 ACABRN CCOC(=O)[C@H]1C(=O)NCC1(C)C 95725467 167360520 /nfs/dbraw/zinc/36/05/20/167360520.db2.gz NLXAIUZFENMMEA-ZCFIWIBFSA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@H]1C=C1C(C)(C)O 5833547 167360529 /nfs/dbraw/zinc/36/05/29/167360529.db2.gz YWJRVKPZFBEKRF-LURJTMIESA-N 0 0 170.208 0.877 40 0 ACABRN CCOC(=O)[C@H]1CC(C)(C)OC1=O 5082537 167360795 /nfs/dbraw/zinc/36/07/95/167360795.db2.gz ZBLCRMTYDQGIOK-ZCFIWIBFSA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@H]1CC=CN1C(C)=O 3846727 167360928 /nfs/dbraw/zinc/36/09/28/167360928.db2.gz YSYAJSRTFSDXAT-MRVPVSSYSA-N 0 0 183.207 0.684 40 0 ACABRN CCOC(=O)[C@H]1CCN1C 5717635 167360979 /nfs/dbraw/zinc/36/09/79/167360979.db2.gz QBULRTGDECWCKE-ZCFIWIBFSA-N 0 0 143.186 0.254 40 0 ACABRN CCOC(=O)[C@H]1C(=O)NC(C)=N[C@@H]1C 98086089 167361102 /nfs/dbraw/zinc/36/11/02/167361102.db2.gz SPKOUTLCXCMIJO-IYSWYEEDSA-N 0 0 198.222 0.102 40 0 ACABRN CCOC(=O)[C@H]1CCOC(=O)CC1 217774441 167361117 /nfs/dbraw/zinc/36/11/17/167361117.db2.gz MEYMFRXJFXOZHU-SSDOTTSWSA-N 0 0 186.207 0.893 40 0 ACABRN CCOC(=O)[C@H]1CCC(=S)N1 146124026 167361210 /nfs/dbraw/zinc/36/12/10/167361210.db2.gz MKXRCPKGURCHRF-RXMQYKEDSA-N 0 0 173.237 0.629 40 0 ACABRN CCOC(=O)[C@H]1CC=CCO1 36436826 167361449 /nfs/dbraw/zinc/36/14/49/167361449.db2.gz LVSGIRALGRTDAN-SSDOTTSWSA-N 0 0 156.181 0.895 40 0 ACABRN CCOC(=O)[C@H]1C(=O)NC(C)=N[C@H]1C 98086087 167361555 /nfs/dbraw/zinc/36/15/55/167361555.db2.gz SPKOUTLCXCMIJO-CAHLUQPWSA-N 0 0 198.222 0.102 40 0 ACABRN CCOC(=O)C(SC)=C(C)O 96509679 167361593 /nfs/dbraw/zinc/36/15/93/167361593.db2.gz OTSZNJPJMBPQTN-ZCFIWIBFSA-N 0 0 176.237 0.870 40 0 ACABRN CCOC(=O)[C@H](O)C(C)C 12153582 167361601 /nfs/dbraw/zinc/36/16/01/167361601.db2.gz IZRVEUZYBVGCFC-ZCFIWIBFSA-N 0 0 146.186 0.566 40 0 in-man ACABRN CCOC(=O)[C@H]1CCCN(C=O)C1 2524707 167362042 /nfs/dbraw/zinc/36/20/42/167362042.db2.gz QEXNJNFVDLMARJ-QMMMGPOBSA-N 0 0 185.223 0.418 40 0 ACABRN CCOC(=O)[C@H](OC)C(C)=O 100016263 167362059 /nfs/dbraw/zinc/36/20/59/167362059.db2.gz DRZYDJCJGUTAQC-ZCFIWIBFSA-N 0 0 160.169 0.154 40 0 ACABRN CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1C 97231 167362099 /nfs/dbraw/zinc/36/20/99/167362099.db2.gz QIGPSVDEHSYSGF-IYSWYEEDSA-N 0 0 198.222 0.738 40 0 ACABRN CCOC(=O)[C@H](O)c1ccc[nH]1 1635817 167362190 /nfs/dbraw/zinc/36/21/90/167362190.db2.gz BFGZVSOUHSQURR-SSDOTTSWSA-N 0 0 169.180 0.611 40 0 ACABRN CCOC(=O)[C@H]1CCNC(=O)C1 60176004 167362246 /nfs/dbraw/zinc/36/22/46/167362246.db2.gz UERLUQPNUZNORC-LURJTMIESA-N 0 0 171.196 0.076 40 0 ACABRN CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1C 97235 167362256 /nfs/dbraw/zinc/36/22/56/167362256.db2.gz QIGPSVDEHSYSGF-CAHLUQPWSA-N 0 0 198.222 0.738 40 0 ACABRN CCOC(=O)[C@H]1CCCN1C 280745 167362299 /nfs/dbraw/zinc/36/22/99/167362299.db2.gz FBTUOHOLPTXSPX-SSDOTTSWSA-N 0 0 157.213 0.644 40 0 ACABRN CCOC(=O)[C@H]1CCC=N1 13480250 167362409 /nfs/dbraw/zinc/36/24/09/167362409.db2.gz GIBYAWAMDZXFJS-ZCFIWIBFSA-N 0 0 141.170 0.783 40 0 ACABRN CCOC(=O)[C@H]1CCO1 104842580 167362476 /nfs/dbraw/zinc/36/24/76/167362476.db2.gz KWGPSDZDBAGXEY-RXMQYKEDSA-N 0 0 130.143 0.338 40 0 ACABRN CCOC(=O)[C@H]1C[C@@]1(C)OC(C)=O 1681268 167363017 /nfs/dbraw/zinc/36/30/17/167363017.db2.gz BYHJWLVRFNSWOQ-VXNVDRBHSA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H]1c1nnc[nH]1 95532244 167363021 /nfs/dbraw/zinc/36/30/21/167363021.db2.gz OQQKQXMMCZXFCS-WDSKDSINSA-N 0 0 181.195 0.471 40 0 ACABRN CCOC(=O)[C@H]1O[C@H]1c1cncnc1 96529773 167363113 /nfs/dbraw/zinc/36/31/13/167363113.db2.gz HXOUWPSKNNOOKQ-YUMQZZPRSA-N 0 0 194.190 0.480 40 0 ACABRN CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@H]21 100469293 167363142 /nfs/dbraw/zinc/36/31/42/167363142.db2.gz WTXWGJHLNCVWJH-GEVIPFJHSA-N 0 0 168.192 0.775 40 0 ACABRN CCOC(=O)[C@H]1C[C@H]1c1nnc[nH]1 95532246 167363207 /nfs/dbraw/zinc/36/32/07/167363207.db2.gz OQQKQXMMCZXFCS-RITPCOANSA-N 0 0 181.195 0.471 40 0 ACABRN CCOC(=O)[C@H]1C[C@H](C)CNC1=O 19770087 167363329 /nfs/dbraw/zinc/36/33/29/167363329.db2.gz MYTPYJOXYXVLKN-BQBZGAKWSA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@H]1[C@@H]2CCO[C@@H]21 32629403 167363508 /nfs/dbraw/zinc/36/35/08/167363508.db2.gz WPWZXGZTADPNQW-ACZMJKKPSA-N 0 0 156.181 0.584 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H]1/C=C/C(N)=O 44261810 167363561 /nfs/dbraw/zinc/36/35/61/167363561.db2.gz KXZHLPQPPVLJPN-FWDZIHJBSA-N 0 0 183.207 0.227 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H]1c1nnco1 95532248 167363646 /nfs/dbraw/zinc/36/36/46/167363646.db2.gz QYIUSSDHLYJAKB-WDSKDSINSA-N 0 0 182.179 0.736 40 0 ACABRN CCOC(=O)[C@H]1C[C@H]1c1nnco1 95532250 167363683 /nfs/dbraw/zinc/36/36/83/167363683.db2.gz QYIUSSDHLYJAKB-RITPCOANSA-N 0 0 182.179 0.736 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H]2CC(=O)N[C@H]1C2 217612603 167363808 /nfs/dbraw/zinc/36/38/08/167363808.db2.gz VDEKTEHQRCGTJV-FXQIFTODSA-N 0 0 197.234 0.464 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H](C)CNC1=O 19770085 167363843 /nfs/dbraw/zinc/36/38/43/167363843.db2.gz MYTPYJOXYXVLKN-RQJHMYQMSA-N 0 0 185.223 0.322 40 0 ACABRN CCOC(=O)[C@H]1C[C@H]1/C=C/C(N)=O 44261818 167363962 /nfs/dbraw/zinc/36/39/62/167363962.db2.gz KXZHLPQPPVLJPN-OHUBKANTSA-N 0 0 183.207 0.227 40 0 ACABRN CCOC(=O)[C@H]1SCC[C@]1(C)O 1639267 167363966 /nfs/dbraw/zinc/36/39/66/167363966.db2.gz MWFFELQLOAOZSY-SVRRBLITSA-N 0 0 190.264 0.806 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H](C)CCN1 34628909 167364001 /nfs/dbraw/zinc/36/40/01/167364001.db2.gz GHBNOCBWSUHAAA-JGVFFNPUSA-N 0 0 171.240 0.938 40 0 in-vitro ACABRN CCOC(=O)[C@H]1SCC[C@@]1(C)O 1639265 167364022 /nfs/dbraw/zinc/36/40/22/167364022.db2.gz MWFFELQLOAOZSY-HTRCEHHLSA-N 0 0 190.264 0.806 40 0 ACABRN CCOC(=O)[C@H]1C[C@]1(C)OC(C)=O 1681266 167364067 /nfs/dbraw/zinc/36/40/67/167364067.db2.gz BYHJWLVRFNSWOQ-APPZFPTMSA-N 0 0 186.207 0.891 40 0 ACABRN CCOC(=O)[C@H]1O[C@@H]1c1cncnc1 96529777 167364305 /nfs/dbraw/zinc/36/43/05/167364305.db2.gz HXOUWPSKNNOOKQ-SFYZADRCSA-N 0 0 194.190 0.480 40 0 ACABRN CCOC(=O)[C@H]1C[C@@H]1F 15442310 167364774 /nfs/dbraw/zinc/36/47/74/167364774.db2.gz OGSXKPYGEILMIG-WHFBIAKZSA-N 0 0 132.134 0.908 40 0 ACABRN CCOC(=O)[C@]1(CC)CCOC1=O 4748448 167365586 /nfs/dbraw/zinc/36/55/86/167365586.db2.gz CECVZLLPZCXYAQ-VIFPVBQESA-N 0 0 186.207 0.893 40 0 ACABRN CCOC(=O)c1c(NC)n[nH]c1N 62710838 167365607 /nfs/dbraw/zinc/36/56/07/167365607.db2.gz IOOOQRMRIXGPBU-UHFFFAOYSA-N 0 0 184.199 0.210 40 0 ACABRN CCOC(=O)c1c(C)[nH]ccc1=O 88189885 167365649 /nfs/dbraw/zinc/36/56/49/167365649.db2.gz DIDKGWJCQQERDP-UHFFFAOYSA-N 0 0 181.191 0.860 40 0 ACABRN CCOC(=O)[C@]1(C)ON=C(C)O1 218774473 167365666 /nfs/dbraw/zinc/36/56/66/167365666.db2.gz HOQMGQIYBOPBRA-ZETCQYMHSA-N 0 0 173.168 0.646 40 0 ACABRN CCOC(=O)c1c(C)c(C)n[nH]c1=O 45158324 167365739 /nfs/dbraw/zinc/36/57/39/167365739.db2.gz AJYBSDYGONTUDL-UHFFFAOYSA-N 0 0 196.206 0.563 40 0 in-vitro ACABRN CCOC(=O)c1c(N)[nH][nH]c1=S 16682979 167365790 /nfs/dbraw/zinc/36/57/90/167365790.db2.gz XMPKRKZOYPQRPB-UHFFFAOYSA-N 0 0 187.224 0.831 40 0 ACABRN CCOC(=O)c1[nH]c(=O)[nH]c1C 169113 167365869 /nfs/dbraw/zinc/36/58/69/167365869.db2.gz CNIUYOLZVQXGAI-UHFFFAOYSA-N 0 0 170.168 0.188 40 0 ACABRN CCOC(=O)c1c[nH]c(=O)c(C)c1O 39075182 167365953 /nfs/dbraw/zinc/36/59/53/167365953.db2.gz GIFYQZBFWQOFAQ-UHFFFAOYSA-N 0 0 197.190 0.566 40 0 ACABRN CCOC(=O)[C@]1(C)CCC1=O 39087999 167366283 /nfs/dbraw/zinc/36/62/83/167366283.db2.gz KKHJVVQIAWRCQC-MRVPVSSYSA-N 0 0 156.181 0.919 40 0 ACABRN CCOC(=O)c1c[nH]c(=O)c(F)c1 47203128 167366638 /nfs/dbraw/zinc/36/66/38/167366638.db2.gz MOQPZKKOGAJVJT-UHFFFAOYSA-N 0 0 185.154 0.691 40 0 ACABRN CCOC(=O)c1c(C)ccn1N 95930387 167366827 /nfs/dbraw/zinc/36/68/27/167366827.db2.gz OUEVLAHDNQKTPN-UHFFFAOYSA-N 0 0 168.196 0.687 40 0 ACABRN CCOC(=O)c1c(NN)n[nH]c1C 34633363 167366843 /nfs/dbraw/zinc/36/68/43/167366843.db2.gz VLINEBUOHOGPIP-UHFFFAOYSA-N 0 0 184.199 0.180 40 0 ACABRN CCOC(=O)c1[nH]nc2c1CCO2 83428784 167366928 /nfs/dbraw/zinc/36/69/28/167366928.db2.gz YBPHYPLZNJIBHC-UHFFFAOYSA-N 0 0 182.179 0.521 40 0 ACABRN CCOC(=O)c1c(C)nc(N)nc1C 39082886 167366946 /nfs/dbraw/zinc/36/69/46/167366946.db2.gz IJOKURAJOZHAPR-UHFFFAOYSA-N 0 0 195.222 0.852 40 0 ACABRN CCOC(=O)c1c[n+]([O-])ccc1C 1682524 167367345 /nfs/dbraw/zinc/36/73/45/167367345.db2.gz IDDYYPQXSZIAKS-UHFFFAOYSA-N 0 0 181.191 0.805 40 0 ACABRN CCOC(=O)[C@]1(C)CCCC(=O)N1 39422935 167367366 /nfs/dbraw/zinc/36/73/66/167367366.db2.gz ORNCYRNLGOEJNS-VIFPVBQESA-N 0 0 185.223 0.608 40 0 ACABRN CCOC(=O)c1c(OC)c(N)cn1C 34027527 167367471 /nfs/dbraw/zinc/36/74/71/167367471.db2.gz CFBBYMAWJFSGLL-UHFFFAOYSA-N 0 0 198.222 0.793 40 0 ACABRN CCOC(=O)c1cc(F)c[nH]c1=O 47202843 167367934 /nfs/dbraw/zinc/36/79/34/167367934.db2.gz OSRCDGKPPYLUEN-UHFFFAOYSA-N 0 0 185.154 0.691 40 0 ACABRN CCOC(=O)c1ccc(C(N)=O)nc1 1585561 167367996 /nfs/dbraw/zinc/36/79/96/167367996.db2.gz FZAIKQSMPVPGFO-UHFFFAOYSA-N 0 0 194.190 0.357 40 0 ACABRN CCOC(=O)c1cc(C=O)n(CC)n1 252510188 167368284 /nfs/dbraw/zinc/36/82/84/167368284.db2.gz ZDIFQZADUHCTRP-UHFFFAOYSA-N 0 0 196.206 0.892 40 0 ACABRN CCOC(=O)c1ccc(C=O)[n+]([O-])c1 5461454 167368473 /nfs/dbraw/zinc/36/84/73/167368473.db2.gz XLZDKQJSDCFOFB-UHFFFAOYSA-N 0 0 195.174 0.309 40 0 ACABRN CCOC(=O)c1cc(N)c(N)cn1 66327867 167368479 /nfs/dbraw/zinc/36/84/79/167368479.db2.gz XFGYUNVIMSXNNA-UHFFFAOYSA-N 0 0 181.195 0.423 40 0 ACABRN CCOC(=O)c1cc(C)n(CO)n1 3849408 167368651 /nfs/dbraw/zinc/36/86/51/167368651.db2.gz CFBSZUMUHUAESC-UHFFFAOYSA-N 0 0 184.195 0.318 40 0 ACABRN CCOC(=O)c1cc(C)nn(C)c1=O 225791183 167368985 /nfs/dbraw/zinc/36/89/85/167368985.db2.gz PTKZWSRQEJNYNV-UHFFFAOYSA-N 0 0 196.206 0.265 40 0 ACABRN CCOC(=O)c1cc(C)c[nH]c1=O 39368608 167369387 /nfs/dbraw/zinc/36/93/87/167369387.db2.gz SHMGIWFOGZOREN-UHFFFAOYSA-N 0 0 181.191 0.860 40 0 ACABRN CCOC(=O)c1ccc(C)c(=O)n1C 95933491 167369707 /nfs/dbraw/zinc/36/97/07/167369707.db2.gz RPSPYKJUESZASW-UHFFFAOYSA-N 0 0 195.218 0.870 40 0 ACABRN CCOC(=O)c1cc(C)nc(=O)[nH]1 13469687 167369777 /nfs/dbraw/zinc/36/97/77/167369777.db2.gz OPQVHMZXJNJYBP-UHFFFAOYSA-N 0 0 182.179 0.255 40 0 ACABRN CCOC(=O)c1cc(=O)[nH]c(C)n1 35565002 167369851 /nfs/dbraw/zinc/36/98/51/167369851.db2.gz YPCJSMHWIKJHAW-UHFFFAOYSA-N 0 0 182.179 0.255 40 0 ACABRN CCOC(=O)c1cc(OC)n(C)n1 45930472 167369899 /nfs/dbraw/zinc/36/98/99/167369899.db2.gz OWMJYDBDDKDJGA-UHFFFAOYSA-N 0 0 184.195 0.605 40 0 in-vitro ACABRN CCOC(=O)c1ccc(=O)n(C)c1 1644945 167370081 /nfs/dbraw/zinc/37/00/81/167370081.db2.gz ZUDSAVJCYIZITG-UHFFFAOYSA-N 0 0 181.191 0.562 40 0 ACABRN CCOC(=O)c1ccc(=O)n(C)c1C 197508567 167370136 /nfs/dbraw/zinc/37/01/36/167370136.db2.gz CEEPFRGQDAHZEI-UHFFFAOYSA-N 0 0 195.218 0.870 40 0 ACABRN CCOC(=O)c1cc[nH]c(=O)c1OC 95835915 167370258 /nfs/dbraw/zinc/37/02/58/167370258.db2.gz UKTFTTFHGFWIBT-UHFFFAOYSA-N 0 0 197.190 0.560 40 0 ACABRN CCOC(=O)c1cc(=O)c(O)co1 22200340 167370261 /nfs/dbraw/zinc/37/02/61/167370261.db2.gz MBSTYAYGWHEPPL-UHFFFAOYSA-N 0 0 184.147 0.522 40 0 ACABRN CCOC(=O)c1cc[n+]([O-])cc1C 38350477 167370338 /nfs/dbraw/zinc/37/03/38/167370338.db2.gz ZPXIZRCAMSAMRU-UHFFFAOYSA-N 0 0 181.191 0.805 40 0 ACABRN CCOC(=O)c1ccc(NC)nn1 150123347 167371592 /nfs/dbraw/zinc/37/15/92/167371592.db2.gz MBRXPNIOOHRVMY-UHFFFAOYSA-N 0 0 181.195 0.695 40 0 ACABRN CCOC(=O)c1ccc2cncnn12 91691387 167371687 /nfs/dbraw/zinc/37/16/87/167371687.db2.gz IZDNAOKQVDSBEB-UHFFFAOYSA-N 0 0 191.190 0.906 40 0 ACABRN CCOC(=O)c1ccnc(C(N)=O)c1 36438456 167371922 /nfs/dbraw/zinc/37/19/22/167371922.db2.gz QKJXZPAWGHKWCU-UHFFFAOYSA-N 0 0 194.190 0.357 40 0 ACABRN CCOC(=O)c1cn(C2CC2)nn1 71654924 167372016 /nfs/dbraw/zinc/37/20/16/167372016.db2.gz SHPTYEDRKGYXNB-UHFFFAOYSA-N 0 0 181.195 0.790 40 0 ACABRN CCOC(=O)c1ccnc(=O)[nH]1 39058677 167372071 /nfs/dbraw/zinc/37/20/71/167372071.db2.gz NMPUSNGXXUGWPD-UHFFFAOYSA-N 0 0 168.152 0.359 40 0 ACABRN CCOC(=O)c1cccnn1 34300759 167372595 /nfs/dbraw/zinc/37/25/95/167372595.db2.gz LLLVOBWNRQYTKR-UHFFFAOYSA-N 0 0 152.153 0.653 40 0 ACABRN CCOC(=O)c1ccnc(NC)c1N 84095316 167372814 /nfs/dbraw/zinc/37/28/14/167372814.db2.gz IBSIATHAKHVOBG-UHFFFAOYSA-N 0 0 195.222 0.882 40 0 ACABRN CCOC(=O)c1c[nH]cc(C=O)c1=O 263617803 167373689 /nfs/dbraw/zinc/37/36/89/167373689.db2.gz PRYUQQAHNYZUDS-UHFFFAOYSA-N 0 0 195.174 0.776 40 0 ACABRN CCOC(=O)c1cnn(C)c1CO 75844750 167373791 /nfs/dbraw/zinc/37/37/91/167373791.db2.gz UUPBFIKMQKJLAG-UHFFFAOYSA-N 0 0 184.195 0.089 40 0 ACABRN CCOC(=O)c1cnc(N)nc1C=O 225737115 167373853 /nfs/dbraw/zinc/37/38/53/167373853.db2.gz MQWATFLXYUBGGY-UHFFFAOYSA-N 0 0 195.178 0.048 40 0 ACABRN CCOC(=O)c1cnc(N)c(N)c1 71255791 167373935 /nfs/dbraw/zinc/37/39/35/167373935.db2.gz ZKTFWAVPUQOQSI-UHFFFAOYSA-N 0 0 181.195 0.423 40 0 ACABRN CCOC(=O)c1cnc(N(C)C)nc1 1724187 167374039 /nfs/dbraw/zinc/37/40/39/167374039.db2.gz LASQIQPHXMMNLA-UHFFFAOYSA-N 0 0 195.222 0.719 40 0 ACABRN CCOC(=O)c1nc(C)n(C)n1 71049134 167374070 /nfs/dbraw/zinc/37/40/70/167374070.db2.gz MZMKZKULUDWQKT-UHFFFAOYSA-N 0 0 169.184 0.300 40 0 ACABRN CCOC(=O)c1cnc(CO)cn1 40435225 167374107 /nfs/dbraw/zinc/37/41/07/167374107.db2.gz WSEUBHQRMULONJ-UHFFFAOYSA-N 0 0 182.179 0.146 40 0 ACABRN CCOC(=O)c1cnc(CO)o1 85388666 167374729 /nfs/dbraw/zinc/37/47/29/167374729.db2.gz PQQNZNXCUSENCP-UHFFFAOYSA-N 0 0 171.152 0.344 40 0 ACABRN CCOC(=O)c1n[nH]cc1F 39058043 167374754 /nfs/dbraw/zinc/37/47/54/167374754.db2.gz NOCRTGISAGQDJB-UHFFFAOYSA-N 0 0 158.132 0.726 40 0 ACABRN CCOC(=O)c1cnc(OC)nc1N 1692215 167374800 /nfs/dbraw/zinc/37/48/00/167374800.db2.gz MBMGMEMKHNEBGI-UHFFFAOYSA-N 0 0 197.194 0.244 40 0 ACABRN CCOC(=O)c1cncc(C)n1 91351849 167374848 /nfs/dbraw/zinc/37/48/48/167374848.db2.gz DWEIGIMNCAMJOA-UHFFFAOYSA-N 0 0 166.180 0.962 40 0 ACABRN CCOC(=O)c1cn[nH]c(=O)c1C 17108647 167374912 /nfs/dbraw/zinc/37/49/12/167374912.db2.gz NQILQQPWSALHNE-UHFFFAOYSA-N 0 0 182.179 0.667 40 0 ACABRN CCOC(=O)c1cncnc1C=O 196576490 167375039 /nfs/dbraw/zinc/37/50/39/167375039.db2.gz MFQJSMUNOCAQIF-UHFFFAOYSA-N 0 0 180.163 0.466 40 0 ACABRN CCOC(=O)c1cn[nH]c(=O)c1 85343211 167375044 /nfs/dbraw/zinc/37/50/44/167375044.db2.gz HKAWEPOKCFXXHI-UHFFFAOYSA-N 0 0 168.152 0.359 40 0 ACABRN CCOC(=O)c1c[nH]nc1OCC 138595645 167375125 /nfs/dbraw/zinc/37/51/25/167375125.db2.gz VGNILMJYXLNLKI-UHFFFAOYSA-N 0 0 184.195 0.985 40 0 ACABRN CCOC(=O)c1cncc(CO)c1 75844599 167375247 /nfs/dbraw/zinc/37/52/47/167375247.db2.gz KVLGRHMHNMGGCH-UHFFFAOYSA-N 0 0 181.191 0.751 40 0 ACABRN CCOC(=O)c1cnc(OC)nc1 91692551 167375256 /nfs/dbraw/zinc/37/52/56/167375256.db2.gz CRULQYUDMRQBRL-UHFFFAOYSA-N 0 0 182.179 0.662 40 0 ACABRN CCOC(=O)c1cnc(=O)n(CC)c1 96511515 167375322 /nfs/dbraw/zinc/37/53/22/167375322.db2.gz IAPCSXQWRPRTAI-UHFFFAOYSA-N 0 0 196.206 0.440 40 0 ACABRN CCOC(=O)c1cnc(C)nc1C=O 196576503 167375353 /nfs/dbraw/zinc/37/53/53/167375353.db2.gz AUVLMBSNQJHEOP-UHFFFAOYSA-N 0 0 194.190 0.774 40 0 ACABRN CCOC(=O)c1nc(C)c[nH]1 67175664 167375387 /nfs/dbraw/zinc/37/53/87/167375387.db2.gz PXCMTFGNXKTAPA-UHFFFAOYSA-N 0 0 154.169 0.895 40 0 ACABRN CCOC(=O)c1cnccc1CO 225736516 167375434 /nfs/dbraw/zinc/37/54/34/167375434.db2.gz LNSPRABUWJKKRN-UHFFFAOYSA-N 0 0 181.191 0.751 40 0 ACABRN CCOC(=O)c1cnc(CO)nc1C 219778470 167375525 /nfs/dbraw/zinc/37/55/25/167375525.db2.gz URRGTXAEXSTNPV-UHFFFAOYSA-N 0 0 196.206 0.454 40 0 ACABRN CCOC(=O)c1nc(C)cnc1N 1769587 167376253 /nfs/dbraw/zinc/37/62/53/167376253.db2.gz ZMGYFTNPSXEZNE-UHFFFAOYSA-N 0 0 181.195 0.544 40 0 ACABRN CCOC(=O)c1cncc(NN)c1 225740678 167376275 /nfs/dbraw/zinc/37/62/75/167376275.db2.gz AMJRUQIQXSCJIO-UHFFFAOYSA-N 0 0 181.195 0.544 40 0 ACABRN CCOC(=O)c1[nH]c(=O)oc1C 39116446 167376783 /nfs/dbraw/zinc/37/67/83/167376783.db2.gz YVJUSFMTOGLAID-UHFFFAOYSA-N 0 0 171.152 0.865 40 0 ACABRN CCOC(=O)c1sc(N)nc1O 17146600 167376941 /nfs/dbraw/zinc/37/69/41/167376941.db2.gz NXHMKBKVEUWEGM-UHFFFAOYSA-N 0 0 188.208 0.608 40 0 ACABRN CCOC(=O)c1nnc(C)c(C)n1 1604582 167376963 /nfs/dbraw/zinc/37/69/63/167376963.db2.gz MDTJEVIGLPQGBF-UHFFFAOYSA-N 0 0 181.195 0.665 40 0 ACABRN CCOC(=O)c1ncc(N)cn1 44830084 167377171 /nfs/dbraw/zinc/37/71/71/167377171.db2.gz FTQNOYWZVZUPCJ-UHFFFAOYSA-N 0 0 167.168 0.236 40 0 in-vitro ACABRN CCOC(=O)c1ncn(C)c1C 39407213 167377224 /nfs/dbraw/zinc/37/72/24/167377224.db2.gz XISDGVNPWBQMEP-UHFFFAOYSA-N 0 0 168.196 0.905 40 0 ACABRN CCOC(=O)c1snnc1C=O 39204219 167377353 /nfs/dbraw/zinc/37/73/53/167377353.db2.gz ZJKQEUKPBFSDOQ-UHFFFAOYSA-N 0 0 186.192 0.527 40 0 ACABRN CCOC(=O)c1nnc(Cl)o1 95642465 167377406 /nfs/dbraw/zinc/37/74/06/167377406.db2.gz RFCJWHIXWZVPNE-UHFFFAOYSA-N 0 0 176.559 0.900 40 0 ACABRN CCOC(=O)c1nccc(C)n1 82046724 167377434 /nfs/dbraw/zinc/37/74/34/167377434.db2.gz MHRCVXXVOGKTDR-UHFFFAOYSA-N 0 0 166.180 0.962 40 0 ACABRN CCOC(=O)c1nc2c(o1)CCNC2 238298259 167377975 /nfs/dbraw/zinc/37/79/75/167377975.db2.gz CBHSERFFJRMHBW-UHFFFAOYSA-N 0 0 196.206 0.497 40 0 ACABRN CCOC(=O)c1snnc1CO 39204218 167378285 /nfs/dbraw/zinc/37/82/85/167378285.db2.gz MWFHMVCAYJRQMR-UHFFFAOYSA-N 0 0 188.208 0.207 40 0 ACABRN CCOC(=O)c1nsnc1N 1470789 167378353 /nfs/dbraw/zinc/37/83/53/167378353.db2.gz GNNFYZNSLPJLJL-UHFFFAOYSA-N 0 0 173.197 0.297 40 0 ACABRN CCOC(=O)c1ncn(C)c1N 552315 167378498 /nfs/dbraw/zinc/37/84/98/167378498.db2.gz SVQAKMGJJNPCMD-UHFFFAOYSA-N 0 0 169.184 0.179 40 0 ACABRN CCOC(=O)c1onc(C)c1N 26441281 167378596 /nfs/dbraw/zinc/37/85/96/167378596.db2.gz ZSNUEVJSPFPEOG-UHFFFAOYSA-N 0 0 170.168 0.742 40 0 ACABRN CCOC(=O)c1ncncc1N 39192825 167378628 /nfs/dbraw/zinc/37/86/28/167378628.db2.gz DSTIAVKCEYHMGH-UHFFFAOYSA-N 0 0 167.168 0.236 40 0 ACABRN CCOC(=O)c1ncccc1CO 225736481 167378727 /nfs/dbraw/zinc/37/87/27/167378727.db2.gz UOKSXQPZQSHYIF-UHFFFAOYSA-N 0 0 181.191 0.751 40 0 ACABRN CCOc1nc(=O)cc[nH]1 336749 167379311 /nfs/dbraw/zinc/37/93/11/167379311.db2.gz RNAYBCJQPGXOLR-UHFFFAOYSA-N 0 0 140.142 0.380 40 0 ACABRN CCOC1=C(C)C(=O)NC1 157675 167379341 /nfs/dbraw/zinc/37/93/41/167379341.db2.gz ONDAGAZXNLJVKX-UHFFFAOYSA-N 0 0 141.170 0.427 40 0 ACABRN CCOC(CCCNC=O)OCC 77291428 167380065 /nfs/dbraw/zinc/38/00/65/167380065.db2.gz ROEHXSQEPBAIBH-UHFFFAOYSA-N 0 0 189.255 0.912 40 0 in-vitro ACABRN CCOC1=CC(=O)N(CCCOC)C1 2574906 167380075 /nfs/dbraw/zinc/38/00/75/167380075.db2.gz HSJMVZIIYXITIA-UHFFFAOYSA-N 0 0 199.250 0.786 40 0 ACABRN CCOC(Cn1ccc(N)n1)OCC 35655567 167380274 /nfs/dbraw/zinc/38/02/74/167380274.db2.gz JAIXLELYVKDMJL-UHFFFAOYSA-N 0 0 199.254 0.864 40 0 ACABRN CCOC1=CCC(=O)O1 100054034 167380346 /nfs/dbraw/zinc/38/03/46/167380346.db2.gz GBYPPOWHUJITTP-UHFFFAOYSA-N 0 0 128.127 0.811 40 0 ACABRN CCOC1=N[C@H](C)[C@@H](C)N1 1585606 167380530 /nfs/dbraw/zinc/38/05/30/167380530.db2.gz SBYJCSPMFRJAJN-PHDIDXHHSA-N 0 0 142.202 0.759 40 0 ACABRN CCOC(OCC)c1cc(=O)[nH]cn1 139739817 167381110 /nfs/dbraw/zinc/38/11/10/167381110.db2.gz XMBUYMQJFXTNDR-UHFFFAOYSA-N 0 0 198.222 0.842 40 0 ACABRN CCOC1=N[C@@H](C)[C@H](C)N1 1585605 167381114 /nfs/dbraw/zinc/38/11/14/167381114.db2.gz SBYJCSPMFRJAJN-WDSKDSINSA-N 0 0 142.202 0.759 40 0 ACABRN CCOC(OCC)C(=O)N(C)OC 199742433 167381193 /nfs/dbraw/zinc/38/11/93/167381193.db2.gz SUFUMAJFXNYQLN-UHFFFAOYSA-N 0 0 191.227 0.405 40 0 ACABRN CCOC1=N[C@@H](C)[C@@H](C)N1 1585604 167381267 /nfs/dbraw/zinc/38/12/67/167381267.db2.gz SBYJCSPMFRJAJN-OLQVQODUSA-N 0 0 142.202 0.759 40 0 ACABRN CCOC1CC(NN)C1 230444295 167381837 /nfs/dbraw/zinc/38/18/37/167381837.db2.gz QSNOVFKYDUZEOS-UHFFFAOYSA-N 0 0 130.191 0.017 40 0 ACABRN CCOCC(=O)COCC 1561942 167382067 /nfs/dbraw/zinc/38/20/67/167382067.db2.gz PAUDOGNWEHPPBH-UHFFFAOYSA-N 0 0 146.186 0.629 40 0 ACABRN CCOCCCNC(=O)COC 70223368 167385192 /nfs/dbraw/zinc/38/51/92/167385192.db2.gz PWZOZGLPDPPYEU-UHFFFAOYSA-N 0 0 175.228 0.176 40 0 ACABRN CCOCCCNC(=O)C1CC1 22251116 167385346 /nfs/dbraw/zinc/38/53/46/167385346.db2.gz YYFFACHRTHSQSQ-UHFFFAOYSA-N 0 0 171.240 0.939 40 0 ACABRN CCOCC1OCCCO1 1590521 167385739 /nfs/dbraw/zinc/38/57/39/167385739.db2.gz CZVLSAZJEUBBGE-UHFFFAOYSA-N 0 0 146.186 0.786 40 0 ACABRN CCOCCCNC(=O)CC 59132460 167385792 /nfs/dbraw/zinc/38/57/92/167385792.db2.gz QWSUMSQEILUGTG-UHFFFAOYSA-N 0 0 159.229 0.939 40 0 ACABRN CCOCCCNc1nn(C)cc1N 95836765 167386691 /nfs/dbraw/zinc/38/66/91/167386691.db2.gz UZZZTKRTVRPIFO-UHFFFAOYSA-N 0 0 198.270 0.841 40 0 ACABRN CCOCCCNS(=O)(=O)CC 70223703 167386926 /nfs/dbraw/zinc/38/69/26/167386926.db2.gz YPPVLKIOMQEDRO-UHFFFAOYSA-N 0 0 195.284 0.352 40 0 ACABRN CCOCCCn1cncc1CO 2526908 167388818 /nfs/dbraw/zinc/38/88/18/167388818.db2.gz KSSLQCRAAHDOGG-UHFFFAOYSA-N 0 0 184.239 0.802 40 0 ACABRN CCOCCNc1ccncc1C[NH3+] 217525350 167390818 /nfs/dbraw/zinc/39/08/18/167390818.db2.gz FMMCRBCXDLKGSN-UHFFFAOYSA-N 0 0 195.266 0.989 40 0 ACABRN CCOCCOCCC(=O)OC 1688315 167390928 /nfs/dbraw/zinc/39/09/28/167390928.db2.gz RJQNUXAWTOXYCY-UHFFFAOYSA-N 0 0 176.212 0.603 40 0 ACABRN CCOCCOC(=O)CC(C)=O 1684709 167392185 /nfs/dbraw/zinc/39/21/85/167392185.db2.gz JKUOURUUCRHADD-UHFFFAOYSA-N 0 0 174.196 0.545 40 0 ACABRN CCOCCOCCSCCO 16688006 167392853 /nfs/dbraw/zinc/39/28/53/167392853.db2.gz ORUXPWJYEMDNNK-UHFFFAOYSA-N 0 0 194.296 0.765 40 0 ACABRN CCOCCSc1nc(N)n[nH]1 33966216 167393449 /nfs/dbraw/zinc/39/34/49/167393449.db2.gz MZDZXTXQIXLRAN-UHFFFAOYSA-N 0 0 188.256 0.516 40 0 ACABRN CCOCCn1ccc(N)n1 37418727 167394710 /nfs/dbraw/zinc/39/47/10/167394710.db2.gz WMLDDJAIOFNLEC-UHFFFAOYSA-N 0 0 155.201 0.502 40 0 ACABRN CCOCC[C@@H](C)O 44193001 167394792 /nfs/dbraw/zinc/39/47/92/167394792.db2.gz PIYVGPKPVKCJMQ-ZCFIWIBFSA-N 0 0 118.176 0.794 40 0 ACABRN CCOCC[C@H](C)O 44193004 167395047 /nfs/dbraw/zinc/39/50/47/167395047.db2.gz PIYVGPKPVKCJMQ-LURJTMIESA-N 0 0 118.176 0.794 40 0 ACABRN CCOCCn1cc(N)cn1 35358966 167395388 /nfs/dbraw/zinc/39/53/88/167395388.db2.gz CPKFOPJUIUPIMM-UHFFFAOYSA-N 0 0 155.201 0.502 40 0 ACABRN CCOCN1COCN(C)C1=O 1626048 167395680 /nfs/dbraw/zinc/39/56/80/167395680.db2.gz SJTZWHUFNGNJSO-UHFFFAOYSA-N 0 0 174.200 0.279 40 0 ACABRN CCOC[C@@H]1CNCc2nnn(C)c21 306138029 167396371 /nfs/dbraw/zinc/39/63/71/167396371.db2.gz RNCCWXMJFVOJEL-ZETCQYMHSA-N 0 0 196.254 0.038 40 0 ACABRN CCOC[C@@H](C)OC(C)=O 2575428 167396688 /nfs/dbraw/zinc/39/66/88/167396688.db2.gz LIPRQQHINVWJCH-ZCFIWIBFSA-N 0 0 146.186 0.975 40 0 in-vitro ACABRN CCOC[C@H](C)OC(C)=O 5224453 167398089 /nfs/dbraw/zinc/39/80/89/167398089.db2.gz LIPRQQHINVWJCH-LURJTMIESA-N 0 0 146.186 0.975 40 0 in-vitro ACABRN CCOCc1cn[nH]n1 5502177 167398565 /nfs/dbraw/zinc/39/85/65/167398565.db2.gz ZVLQPGIJGVEITJ-UHFFFAOYSA-N 0 0 127.147 0.341 40 0 ACABRN CCOP(=O)(N=C(N)O)OCC 3046242 167398678 /nfs/dbraw/zinc/39/86/78/167398678.db2.gz NCNBKABXQGFOOF-UHFFFAOYSA-N 0 0 196.143 0.836 40 0 ACABRN CCOCc1cc(CO)nn1C 72226160 167398777 /nfs/dbraw/zinc/39/87/77/167398777.db2.gz BZTYYGYYIYIMLI-UHFFFAOYSA-N 0 0 170.212 0.449 40 0 ACABRN CCOCc1cnc(C)[nH]c1=O 8617023 167399197 /nfs/dbraw/zinc/39/91/97/167399197.db2.gz AHCYODRJLKUEPX-UHFFFAOYSA-N 0 0 168.196 0.615 40 0 in-vitro ACABRN CCOCc1cc(CO)[nH]n1 72226152 167399662 /nfs/dbraw/zinc/39/96/62/167399662.db2.gz JSVCUXMTODCOKX-UHFFFAOYSA-N 0 0 156.185 0.439 40 0 ACABRN CCO[C@@H](C)C(=O)C=O 5860503 167401465 /nfs/dbraw/zinc/40/14/65/167401465.db2.gz VUNAKDMJSGEODG-YFKPBYRVSA-N 0 0 130.143 0.179 40 0 ACABRN CCO[C@@H]1CC(=O)[C@]12CCCO2 95347956 167402363 /nfs/dbraw/zinc/40/23/63/167402363.db2.gz GSYAMIGDGVVWAF-RKDXNWHRSA-N 0 0 170.208 0.914 40 0 ACABRN CCO[C@@H]1CCCC[C@H]1NN 104569023 167405441 /nfs/dbraw/zinc/40/54/41/167405441.db2.gz MXEJWNLUJQMCNU-HTQZYQBOSA-N 0 0 158.245 0.797 40 0 ACABRN CCO[C@H](C)C(=O)Nc1cnn(C)c1 58173258 167406666 /nfs/dbraw/zinc/40/66/66/167406666.db2.gz PXKDQMUHSAKNFH-SSDOTTSWSA-N 0 0 197.238 0.784 40 0 ACABRN CCO[C@H]1CCCC[C@H]1NN 104569028 167407752 /nfs/dbraw/zinc/40/77/52/167407752.db2.gz MXEJWNLUJQMCNU-SFYZADRCSA-N 0 0 158.245 0.797 40 0 ACABRN CCO[C@H]1CSCC(=O)N1 3846693 167408325 /nfs/dbraw/zinc/40/83/25/167408325.db2.gz LOTAAXXVRBAOEQ-LURJTMIESA-N 0 0 161.226 0.212 40 0 ACABRN CCO[P@@](=O)([O-])CSC(N)=[NH2+] 16688025 167410111 /nfs/dbraw/zinc/41/01/11/167410111.db2.gz OYNHJKPZCVRUTP-UHFFFAOYSA-N 0 0 198.184 0.792 40 0 ACABRN CCOc1cc(F)c[n+]([O-])c1 332009 167413851 /nfs/dbraw/zinc/41/38/51/167413851.db2.gz CDYYDUXOWVHKAB-UHFFFAOYSA-N 0 0 157.144 0.858 40 0 ACABRN CCOc1cc(NC(C)=O)ncn1 77199322 167413883 /nfs/dbraw/zinc/41/38/83/167413883.db2.gz GAQDODSLMQBZBO-UHFFFAOYSA-N 0 0 181.195 0.834 40 0 ACABRN CCOc1cc[n+]([O-])cc1 1620982 167415550 /nfs/dbraw/zinc/41/55/50/167415550.db2.gz OWDMBYMZBXLZFT-UHFFFAOYSA-N 0 0 139.154 0.719 40 0 ACABRN CCOc1ccc(NN)cn1 225739638 167419453 /nfs/dbraw/zinc/41/94/53/167419453.db2.gz TXBISAXOHOTHBA-UHFFFAOYSA-N 0 0 153.185 0.766 40 0 ACABRN CCOc1ccncc1NN 225739757 167428428 /nfs/dbraw/zinc/42/84/28/167428428.db2.gz QQIDTAZGYWNFSI-UHFFFAOYSA-N 0 0 153.185 0.766 40 0 ACABRN CCS(=O)(=O)CC1(CO)CC1 96532038 167432138 /nfs/dbraw/zinc/43/21/38/167432138.db2.gz OTAPBIMUNGJCGB-UHFFFAOYSA-N 0 0 178.253 0.194 40 0 ACABRN CCS(=O)(=O)C[C@@H](O)C1CC1 96510064 167432742 /nfs/dbraw/zinc/43/27/42/167432742.db2.gz PCSMXNMKBBQVON-SSDOTTSWSA-N 0 0 178.253 0.192 40 0 ACABRN CCS(=O)(=O)[C@@H]1C[C@H]1C(N)=S 217973089 167433733 /nfs/dbraw/zinc/43/37/33/167433733.db2.gz ZETXHXRYHDLLBT-RFZPGFLSSA-N 0 0 193.293 0.096 40 0 ACABRN CCS(=O)(=O)[C@@H]1C[C@@H]1C(N)=S 217972920 167433973 /nfs/dbraw/zinc/43/39/73/167433973.db2.gz ZETXHXRYHDLLBT-CRCLSJGQSA-N 0 0 193.293 0.096 40 0 ACABRN CCS(=O)(=O)[C@@](C)(Cl)C(C)=O 96518374 167433992 /nfs/dbraw/zinc/43/39/92/167433992.db2.gz VLLXBEMYUIWTGX-ZCFIWIBFSA-N 0 0 198.671 0.965 40 0 ACABRN CCS(=O)(=O)[C@](C)(Cl)C(C)=O 96518373 167434104 /nfs/dbraw/zinc/43/41/04/167434104.db2.gz VLLXBEMYUIWTGX-LURJTMIESA-N 0 0 198.671 0.965 40 0 ACABRN CCS(=O)(=O)[C@@H](C)[C@H](O)C1CC1 96519448 167434501 /nfs/dbraw/zinc/43/45/01/167434501.db2.gz ANRNLUNDBGAYRP-XPUUQOCRSA-N 0 0 192.280 0.581 40 0 ACABRN CCS(=O)(=O)[C@H](C)[C@H](O)C1CC1 96519449 167434661 /nfs/dbraw/zinc/43/46/61/167434661.db2.gz ANRNLUNDBGAYRP-SVRRBLITSA-N 0 0 192.280 0.581 40 0 ACABRN CCSCCOCCOCCO 6791025 167435726 /nfs/dbraw/zinc/43/57/26/167435726.db2.gz RNWZTFRUBKFZJV-UHFFFAOYSA-N 0 0 194.296 0.765 40 0 ACABRN CCSC[C@@H](C)NN 104572306 167436169 /nfs/dbraw/zinc/43/61/69/167436169.db2.gz DLUJDBCUSDPZMU-RXMQYKEDSA-N 0 0 134.248 0.591 40 0 ACABRN CCSC[C@@H]([NH3+])C(=O)[O-] 1681299 167436249 /nfs/dbraw/zinc/43/62/49/167436249.db2.gz ULXKXLZEOGLCRJ-SCSAIBSYSA-N 0 0 149.215 0.151 40 0 in-vitro ACABRN CCSC[C@H](C)NN 104572310 167436709 /nfs/dbraw/zinc/43/67/09/167436709.db2.gz DLUJDBCUSDPZMU-YFKPBYRVSA-N 0 0 134.248 0.591 40 0 ACABRN CC[C@@H](C(=O)OC)N1CCOCC1 22123220 167446953 /nfs/dbraw/zinc/44/69/53/167446953.db2.gz UTRMHBPKGOJVST-QMMMGPOBSA-N 0 0 187.239 0.270 40 0 ACABRN CC[C@@H](C(C)=O)S(=O)(=O)CC 96518093 167448570 /nfs/dbraw/zinc/44/85/70/167448570.db2.gz OPHOPAXIOZQLDG-ZETCQYMHSA-N 0 0 178.253 0.789 40 0 ACABRN CC[C@@H](C(=O)[O-])[NH+]1CCN(C)CC1 22122561 167449044 /nfs/dbraw/zinc/44/90/44/167449044.db2.gz PXEAKXXKLRWSAI-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN CC[C@@H](C)NC(=O)C(=O)NC(C)C 9994550 167468745 /nfs/dbraw/zinc/46/87/45/167468745.db2.gz AKMMTZPEPPBTRD-SSDOTTSWSA-N 0 0 186.255 0.426 40 0 ACABRN CC[C@@H](C)NC(=O)COC 70236055 167470622 /nfs/dbraw/zinc/47/06/22/167470622.db2.gz RTVMKKOLHQAOOG-ZCFIWIBFSA-N 0 0 145.202 0.548 40 0 ACABRN CC[C@@H](C)NC(=O)c1cnn(C)c1N 82699175 167473388 /nfs/dbraw/zinc/47/33/88/167473388.db2.gz RSJVKKSQWSRJMS-ZCFIWIBFSA-N 0 0 196.254 0.531 40 0 ACABRN CC[C@@H](C)NS(=O)(=O)CC 6116798 167475257 /nfs/dbraw/zinc/47/52/57/167475257.db2.gz IEWCLTGXGCAPBB-ZCFIWIBFSA-N 0 0 165.258 0.724 40 0 ACABRN CC[C@@H](C)[C@@H]1COC(N)=N1 83964453 167489738 /nfs/dbraw/zinc/48/97/38/167489738.db2.gz VCTXFDDKPQYWRY-RITPCOANSA-N 0 0 142.202 0.746 40 0 ACABRN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC1=O 13413539 167490558 /nfs/dbraw/zinc/49/05/58/167490558.db2.gz JDRIJDPCYNFZIT-QYNIQEEDSA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN CC[C@@H](C)[C@H](NC(C)=O)C(=O)OC 34286279 167492871 /nfs/dbraw/zinc/49/28/71/167492871.db2.gz JPQWQTHLAKUOOA-SVRRBLITSA-N 0 0 187.239 0.710 40 0 ACABRN CC[C@@H](C)[C@H](C)NN 37745359 167494211 /nfs/dbraw/zinc/49/42/11/167494211.db2.gz VMRUYIGRRYOIOC-RITPCOANSA-N 0 0 116.208 0.884 40 0 ACABRN CC[C@@H](C)c1nc(N)n[nH]1 3723205 167496099 /nfs/dbraw/zinc/49/60/99/167496099.db2.gz MSLQHPCPTQDLBO-SCSAIBSYSA-N 0 0 140.190 0.900 40 0 ACABRN CC[C@@H](CO)NC(=O)c1cccnc1 1003594 167514732 /nfs/dbraw/zinc/51/47/32/167514732.db2.gz PTCOCKGFYCCEDU-VIFPVBQESA-N 0 0 194.234 0.582 40 0 ACABRN CC[C@@H](O)C(N)=S 43541932 167534988 /nfs/dbraw/zinc/53/49/88/167534988.db2.gz VQEZZTNZKCCUCQ-GSVOUGTGSA-N 0 0 119.189 0.043 40 0 ACABRN CC[C@@H](O)C1(CO)CC1 96527213 167535081 /nfs/dbraw/zinc/53/50/81/167535081.db2.gz MMIPXIHGULCROK-ZCFIWIBFSA-N 0 0 130.187 0.530 40 0 ACABRN CC[C@@H](O)COC1COC1 165616002 167537427 /nfs/dbraw/zinc/53/74/27/167537427.db2.gz BSNQRSDJPHJEOS-ZCFIWIBFSA-N 0 0 146.186 0.173 40 0 ACABRN CC[C@@H](OC)C(=O)OC 22123269 167543905 /nfs/dbraw/zinc/54/39/05/167543905.db2.gz UJBNVYLBVGMXPI-RXMQYKEDSA-N 0 0 132.159 0.584 40 0 ACABRN CC[C@@H]1CCNC(=O)N1 71256452 167553644 /nfs/dbraw/zinc/55/36/44/167553644.db2.gz CJEOGXVBPSWOEN-RXMQYKEDSA-N 0 0 128.175 0.468 40 0 ACABRN CC[C@@H]1CNC(=O)C[C@@H]1CC(=O)OC 5809765 167562683 /nfs/dbraw/zinc/56/26/83/167562683.db2.gz NEELWIRTFMLGCA-HTQZYQBOSA-N 0 0 199.250 0.712 40 0 ACABRN CC[C@@](C)(C(=O)[O-])[NH+](C)C 22122766 167573854 /nfs/dbraw/zinc/57/38/54/167573854.db2.gz IFDSFNMOLBXVNC-ZETCQYMHSA-N 0 0 145.202 0.801 40 0 ACABRN CC[C@@H]1S[C@H](C)C(=O)NC1=O 1751592 167574019 /nfs/dbraw/zinc/57/40/19/167574019.db2.gz BKYQVICWYFBILE-UHNVWZDZSA-N 0 0 173.237 0.543 40 0 ACABRN CC[C@@](Cl)(C(C)=O)S(C)(=O)=O 96518413 167577901 /nfs/dbraw/zinc/57/79/01/167577901.db2.gz GYCRVQYMONTQTA-LURJTMIESA-N 0 0 198.671 0.965 40 0 ACABRN CC[C@@]([NH3+])(C(=O)[O-])C1CC1 83057734 167578221 /nfs/dbraw/zinc/57/82/21/167578221.db2.gz WQMWQPSZTDYVNB-ZETCQYMHSA-N 0 0 143.186 0.589 40 0 ACABRN CC[C@@]([NH3+])(C(=O)[O-])C(C)C 2048196 167579940 /nfs/dbraw/zinc/57/99/40/167579940.db2.gz ZREHYDMEQQDRGS-ZETCQYMHSA-N 0 0 145.202 0.835 40 0 in-vitro ACABRN CC[C@H](C(=O)OC)N1CCOCC1 22123216 167593308 /nfs/dbraw/zinc/59/33/08/167593308.db2.gz UTRMHBPKGOJVST-MRVPVSSYSA-N 0 0 187.239 0.270 40 0 ACABRN CC[C@H](C)Cn1cnc(N)n1 50424498 167604157 /nfs/dbraw/zinc/60/41/57/167604157.db2.gz XUGOXOAMRIAZEM-LURJTMIESA-N 0 0 154.217 0.906 40 0 ACABRN CC[C@H](C)N1C(=O)CCC1=O 2043309 167606017 /nfs/dbraw/zinc/60/60/17/167606017.db2.gz YHIRZURYLALOEC-LURJTMIESA-N 0 0 155.197 0.934 40 0 ACABRN CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N1 6358282 167612166 /nfs/dbraw/zinc/61/21/66/167612166.db2.gz YYXVKJDCKWHFQN-BQBZGAKWSA-N 0 0 184.239 0.180 40 0 ACABRN CC[C@H](C)NC(=O)[C@@H](C)O 1712687 167612577 /nfs/dbraw/zinc/61/25/77/167612577.db2.gz XTJWSVJLAUEUCQ-NTSWFWBYSA-N 0 0 145.202 0.282 40 0 ACABRN CC[C@H](C)NC(=O)c1cc(N)n[nH]1 70646785 167614145 /nfs/dbraw/zinc/61/41/45/167614145.db2.gz HUMOQIAVBVABQT-YFKPBYRVSA-N 0 0 182.227 0.520 40 0 ACABRN CC[C@H](C)NS(=O)(=O)CC 6121027 167615217 /nfs/dbraw/zinc/61/52/17/167615217.db2.gz IEWCLTGXGCAPBB-LURJTMIESA-N 0 0 165.258 0.724 40 0 ACABRN CC[C@H](C)OC(N)=O 5925027 167621392 /nfs/dbraw/zinc/62/13/92/167621392.db2.gz ASSQXZCUYOADEH-BYPYZUCNSA-N 0 0 117.148 0.880 40 0 ACABRN CC[C@H](C)[C@@H](C)NN 37745358 167625679 /nfs/dbraw/zinc/62/56/79/167625679.db2.gz VMRUYIGRRYOIOC-NTSWFWBYSA-N 0 0 116.208 0.884 40 0 ACABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC1=O 13413542 167628450 /nfs/dbraw/zinc/62/84/50/167628450.db2.gz JDRIJDPCYNFZIT-XVMARJQXSA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN CC[C@H](C)[C@H]1NC(=O)[C@@H](C)NC1=O 13413536 167632978 /nfs/dbraw/zinc/63/29/78/167632978.db2.gz JDRIJDPCYNFZIT-RRKCRQDMSA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN CC[C@H](C)[n+]1cc(=O)o[n-]1 5925453 167634108 /nfs/dbraw/zinc/63/41/08/167634108.db2.gz SHJLCCKPLRBXKH-YFKPBYRVSA-O 0 0 143.166 0.226 40 0 ACABRN CC[C@H](CC(=O)[O-])[C@@H](C)[NH3+] 72208261 167639183 /nfs/dbraw/zinc/63/91/83/167639183.db2.gz SDTXZQOBHPZCPM-PHDIDXHHSA-N 0 0 145.202 0.835 40 0 ACABRN CC[C@H](CC(N)=O)OC 334420 167639675 /nfs/dbraw/zinc/63/96/75/167639675.db2.gz IKVXNKHIFTYIPU-RXMQYKEDSA-N 0 0 131.175 0.287 40 0 ACABRN CC[C@H](O)CC(C)=O 34111566 167664653 /nfs/dbraw/zinc/66/46/53/167664653.db2.gz ODWYTDVNWFBCLV-LURJTMIESA-N 0 0 116.160 0.736 40 0 ACABRN CC[C@H]([C@H](C)O)S(C)(=O)=O 96519515 167672076 /nfs/dbraw/zinc/67/20/76/167672076.db2.gz LYLAROAOXNCCBF-NTSWFWBYSA-N 0 0 166.242 0.190 40 0 ACABRN CC[C@H]([C@H](O)C1CC1)S(C)(=O)=O 96519525 167673577 /nfs/dbraw/zinc/67/35/77/167673577.db2.gz OFBCIXKKEMSHRX-HTQZYQBOSA-N 0 0 192.280 0.581 40 0 ACABRN CC[C@H]1CCC[C@]1([NH3+])C(=O)[O-] 1665153 167682342 /nfs/dbraw/zinc/68/23/42/167682342.db2.gz VFTCZGKOTNJNAW-POYBYMJQSA-N 0 0 157.213 0.979 40 0 ACABRN CC[C@H]1CCC[C@@]1([NH3+])C(=O)[O-] 1665151 167683135 /nfs/dbraw/zinc/68/31/35/167683135.db2.gz VFTCZGKOTNJNAW-XPUUQOCRSA-N 0 0 157.213 0.979 40 0 ACABRN CC[C@H]1C[NH2+]C[C@]1(C)C(=O)[O-] 4204083 167693563 /nfs/dbraw/zinc/69/35/63/167693563.db2.gz BLZJBHSEVGRBAJ-XPUUQOCRSA-N 0 0 157.213 0.707 40 0 ACABRN CC[C@H]1C[NH2+]C[C@@]1(C)C(=O)[O-] 4204081 167693719 /nfs/dbraw/zinc/69/37/19/167693719.db2.gz BLZJBHSEVGRBAJ-POYBYMJQSA-N 0 0 157.213 0.707 40 0 ACABRN CC[C@H]1NC(=O)CC[C@@]12CCC(=O)N2 91305350 167697843 /nfs/dbraw/zinc/69/78/43/167697843.db2.gz IUDAGGHPUIAEAU-GMSGAONNSA-N 0 0 196.250 0.324 40 0 ACABRN CC[C@H]1OC(=O)[C@@H](CC)OC1=O 1600485 167699305 /nfs/dbraw/zinc/69/93/05/167699305.db2.gz ISCAXHDGLQCSEG-PHDIDXHHSA-N 0 0 172.180 0.644 40 0 ACABRN CC[C@H]1S[C@@H](C)C(=O)NC1=O 1751598 167699460 /nfs/dbraw/zinc/69/94/60/167699460.db2.gz BKYQVICWYFBILE-CRCLSJGQSA-N 0 0 173.237 0.543 40 0 ACABRN CC[C@](C)(OC)C(=O)OC 30769404 167706500 /nfs/dbraw/zinc/70/65/00/167706500.db2.gz PDWYLKIRWBBQJM-ZETCQYMHSA-N 0 0 146.186 0.975 40 0 ACABRN CCc1c(C)[nH]c2nnnn2c1=O 16161184 167720510 /nfs/dbraw/zinc/72/05/10/167720510.db2.gz VHCMMFJEKGZFCJ-UHFFFAOYSA-N 0 0 179.183 0.096 40 0 ACABRN CCc1c[nH]c(N)c1C(N)=O 257198295 167722603 /nfs/dbraw/zinc/72/26/03/167722603.db2.gz YFFPSGSXFFAUSU-UHFFFAOYSA-N 0 0 153.185 0.258 40 0 ACABRN CCc1c[nH]c(=O)cc1O 34741425 167723981 /nfs/dbraw/zinc/72/39/81/167723981.db2.gz OOZJUMVQRHFVEI-UHFFFAOYSA-N 0 0 139.154 0.643 40 0 ACABRN CCc1ccc([C@H](O)CO)nc1 14989447 167741893 /nfs/dbraw/zinc/74/18/93/167741893.db2.gz ZJVGMMAPYXDZNE-SECBINFHSA-N 0 0 167.208 0.670 40 0 ACABRN CCc1cccc(C(N)=O)n1 39064661 167748163 /nfs/dbraw/zinc/74/81/63/167748163.db2.gz KLTLZURPIYLTIA-UHFFFAOYSA-N 0 0 150.181 0.743 40 0 ACABRN CCc1n[nH]c2nc[nH]c(=O)c12 89222349 167760950 /nfs/dbraw/zinc/76/09/50/167760950.db2.gz SBLKRCHJFCBGPX-UHFFFAOYSA-N 0 0 164.168 0.209 40 0 ACABRN CCc1nc(OC)cc(C(=O)OC)n1 96524168 167769127 /nfs/dbraw/zinc/76/91/27/167769127.db2.gz BLAYREZUKRCPFV-UHFFFAOYSA-N 0 0 196.206 0.834 40 0 ACABRN CCc1nccnc1[C@H](C)NN 104562261 167783448 /nfs/dbraw/zinc/78/34/48/167783448.db2.gz KIBZAPXEDVQFOL-LURJTMIESA-N 0 0 166.228 0.563 40 0 ACABRN CCc1nccnc1[C@@H](C)NN 104562259 167783793 /nfs/dbraw/zinc/78/37/93/167783793.db2.gz KIBZAPXEDVQFOL-ZCFIWIBFSA-N 0 0 166.228 0.563 40 0 ACABRN CCc1nn(N)c(=S)[nH]1 27642969 167784575 /nfs/dbraw/zinc/78/45/75/167784575.db2.gz QLKMQFZKTPJOMM-UHFFFAOYSA-N 0 0 144.203 0.217 40 0 ACABRN CCc1nnc2n1NC(=O)CS2 1436713 167787274 /nfs/dbraw/zinc/78/72/74/167787274.db2.gz HBOXMENMLPIYOY-UHFFFAOYSA-N 0 0 184.224 0.016 40 0 ACABRN CCc1noc(C2=NNC(=O)CC2)n1 70451423 167789647 /nfs/dbraw/zinc/78/96/47/167789647.db2.gz PQBCORDVTXTXRD-UHFFFAOYSA-N 0 0 194.194 0.246 40 0 in-vitro ACABRN CCn1c(C)cc(N)cc1=O 20272819 167793941 /nfs/dbraw/zinc/79/39/41/167793941.db2.gz JYTCFVRSOPTBME-UHFFFAOYSA-N 0 0 152.197 0.759 40 0 ACABRN CCn1cc(C(=O)OC)cnc1=O 96511514 167796228 /nfs/dbraw/zinc/79/62/28/167796228.db2.gz GOQBDQTVUOJHDC-UHFFFAOYSA-N 0 0 182.179 0.050 40 0 ACABRN CCn1c(=O)[nH]c2csnc2c1=O 70451402 167796350 /nfs/dbraw/zinc/79/63/50/167796350.db2.gz UEZWMLMKYXFLAM-UHFFFAOYSA-N 0 0 197.219 0.579 40 0 ACABRN CCn1c(CO)nnc1SC 96530451 167797997 /nfs/dbraw/zinc/79/79/97/167797997.db2.gz YXHWAXCRKADEAY-UHFFFAOYSA-N 0 0 173.241 0.512 40 0 ACABRN CCn1cc(N)c(NCCCOC)n1 95836781 167800057 /nfs/dbraw/zinc/80/00/57/167800057.db2.gz MQZWGTGMEULMQP-UHFFFAOYSA-N 0 0 198.270 0.934 40 0 ACABRN CCn1cc(C(N)=O)cn1 34925188 167800654 /nfs/dbraw/zinc/80/06/54/167800654.db2.gz DBKNNPVRCIDMOV-UHFFFAOYSA-N 0 0 139.158 0.002 40 0 ACABRN CCn1cc(N)c(-n2cccn2)n1 253399079 167800836 /nfs/dbraw/zinc/80/08/36/167800836.db2.gz IHMGDCTYKFCOPV-UHFFFAOYSA-N 0 0 177.211 0.671 40 0 ACABRN CCn1cc(CN(C)C(C)=O)cn1 32648315 167801394 /nfs/dbraw/zinc/80/13/94/167801394.db2.gz MMSULMMKDRRJBM-UHFFFAOYSA-N 0 0 181.239 0.881 40 0 ACABRN CCn1cnc2c(nnn2CC)c1=O 13531291 167808197 /nfs/dbraw/zinc/80/81/97/167808197.db2.gz HXHXRWVCSJOEQS-UHFFFAOYSA-N 0 0 193.210 0.028 40 0 ACABRN CCn1ncc(CO)c1F 238853556 167808419 /nfs/dbraw/zinc/80/84/19/167808419.db2.gz KAUYCNWFYRFCNH-UHFFFAOYSA-N 0 0 144.149 0.534 40 0 ACABRN CCn1nc(C)c(CO)c1F 238854736 167808815 /nfs/dbraw/zinc/80/88/15/167808815.db2.gz OYTXRURZTZFEOR-UHFFFAOYSA-N 0 0 158.176 0.843 40 0 ACABRN CCn1nccc1C(N)=O 34925186 167808960 /nfs/dbraw/zinc/80/89/60/167808960.db2.gz VUTNVVLZSDFTRI-UHFFFAOYSA-N 0 0 139.158 0.002 40 0 ACABRN CCn1ncc2c(c1=O)NCCC2 95098019 167809745 /nfs/dbraw/zinc/80/97/45/167809745.db2.gz RURUBHCKJUZQNE-UHFFFAOYSA-N 0 0 179.223 0.621 40 0 ACABRN CCn1nc(CO)cc1C 26545252 167810055 /nfs/dbraw/zinc/81/00/55/167810055.db2.gz KRRUUFPMKYCIBE-UHFFFAOYSA-N 0 0 140.186 0.704 40 0 ACABRN CCn1nc(C)c(C(N)=O)c1Cl 96511393 167810179 /nfs/dbraw/zinc/81/01/79/167810179.db2.gz CIHBEUXXHYRACQ-UHFFFAOYSA-N 0 0 187.630 0.964 40 0 ACABRN CCn1nnc2c(SC)ncnc21 13532021 167810466 /nfs/dbraw/zinc/81/04/66/167810466.db2.gz SPYUWNYXFWTUPQ-UHFFFAOYSA-N 0 0 195.251 0.963 40 0 ACABRN C[NH+](C)/C=C\C(=O)[O-] 17021822 167818461 /nfs/dbraw/zinc/81/84/61/167818461.db2.gz NKNBYFBSHOGEKE-ARJAWSKDSA-N 0 0 115.132 0.146 40 0 ACABRN CN(C)C=C1SC(=O)NC1=O 101450814 167819203 /nfs/dbraw/zinc/81/92/03/167819203.db2.gz UVTPCIWLEBJIJE-ARJAWSKDSA-N 0 0 172.209 0.372 40 0 ACABRN CN(C)C(=O)Oc1cccn(C)c1=O 1566102 167827210 /nfs/dbraw/zinc/82/72/10/167827210.db2.gz ZRSTVJWFSYOGSF-UHFFFAOYSA-N 0 0 196.206 0.446 40 0 ACABRN CN(C)C(F)F 19615840 167829010 /nfs/dbraw/zinc/82/90/10/167829010.db2.gz PULPCFLUVFWKAF-UHFFFAOYSA-N 0 0 95.092 0.771 40 0 ACABRN C[NH+](C)C1(C(=O)[O-])CCOCC1 37357526 167829924 /nfs/dbraw/zinc/82/99/24/167829924.db2.gz VWURPLGFLSYAKI-UHFFFAOYSA-N 0 0 173.212 0.182 40 0 ACABRN CN(C)CC(=O)Nc1nccs1 14152889 167832097 /nfs/dbraw/zinc/83/20/97/167832097.db2.gz GQOFDBYYFWTNOV-UHFFFAOYSA-N 0 0 185.252 0.643 40 0 ACABRN C[NH+](C)CCn1cccc1C(=O)[O-] 35431505 167841128 /nfs/dbraw/zinc/84/11/28/167841128.db2.gz QHGZCRIORGRSFM-UHFFFAOYSA-N 0 0 182.223 0.748 40 0 ACABRN CN(C)C[C@H]1CCC[N@@H+]1CC(=O)[O-] 61645283 167841851 /nfs/dbraw/zinc/84/18/51/167841851.db2.gz PJJLZTXGKQRQQF-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN CN(C)S(=O)(=O)c1ccccn1 91352893 167847624 /nfs/dbraw/zinc/84/76/24/167847624.db2.gz YVFMNAOVVZQKLB-UHFFFAOYSA-N 0 0 186.236 0.332 40 0 ACABRN CN(C)S(=O)(=O)c1ccsc1 13466587 167848034 /nfs/dbraw/zinc/84/80/34/167848034.db2.gz ULWLGURUKSRLMX-UHFFFAOYSA-N 0 0 191.277 0.998 40 0 in-vitro ACABRN CN(C)c1ccc[n+]([O-])c1 5342747 167857902 /nfs/dbraw/zinc/85/79/02/167857902.db2.gz DWHDZBSWPFLSSU-UHFFFAOYSA-N 0 0 138.170 0.386 40 0 ACABRN CN(C)c1ccccc1C(N)=O 75847338 167858427 /nfs/dbraw/zinc/85/84/27/167858427.db2.gz KTAOWCOLDQWGHV-UHFFFAOYSA-N 0 0 164.208 0.852 40 0 ACABRN CN(CCN(C)N=O)N=O 4743745 167875982 /nfs/dbraw/zinc/87/59/82/167875982.db2.gz YHIARNFLMZPJGR-UHFFFAOYSA-N 0 0 146.150 0.213 40 0 ACABRN CNC=C1CCOC1=O 100378414 167894693 /nfs/dbraw/zinc/89/46/93/167894693.db2.gz JWLLZZHOXWKUDO-SNAWJCMRSA-N 0 0 127.143 0.037 40 0 ACABRN CN1C(=O)Cc2ccc(O)cc21 14982960 167895741 /nfs/dbraw/zinc/89/57/41/167895741.db2.gz MTXFKWDNTYDJKP-UHFFFAOYSA-N 0 0 163.176 0.911 40 0 in-vitro ACABRN CN1C(=O)NCc2c1ncn2C 1646409 167896509 /nfs/dbraw/zinc/89/65/09/167896509.db2.gz NPEIHQNAMLQBND-UHFFFAOYSA-N 0 0 166.184 0.080 40 0 ACABRN CN1C(=O)Cc2c(N)cccc21 82850464 167896611 /nfs/dbraw/zinc/89/66/11/167896611.db2.gz QRBNVRAJAJBCBK-UHFFFAOYSA-N 0 0 162.192 0.788 40 0 ACABRN CN1C(=O)[C@@H]2[C@@H]3CC[C@@](C)(O3)[C@H]2C1=O 4759578 167896743 /nfs/dbraw/zinc/89/67/43/167896743.db2.gz PUSDAQCRYSQTSB-MPXCPUAZSA-N 0 0 195.218 0.169 40 0 ACABRN CN1C(=O)[C@@H](O)c2ccccc21 336971 167897481 /nfs/dbraw/zinc/89/74/81/167897481.db2.gz KNLWAPGJCIOBDC-QMMMGPOBSA-N 0 0 163.176 0.696 40 0 ACABRN CN1C(=O)[C@@H](O)C[C@H]1c1cccnc1 3869580 167897712 /nfs/dbraw/zinc/89/77/12/167897712.db2.gz XOKCJXZZNAUIQN-IUCAKERBSA-N 0 0 192.218 0.346 40 0 endogenous,world ACABRN CN1C=C/C(=C\[N+](=O)[O-])N(C)C1=O 16153083 167899026 /nfs/dbraw/zinc/89/90/26/167899026.db2.gz GPSMMSVKLWJPLW-AATRIKPKSA-N 0 0 183.167 0.615 40 0 ACABRN CN1C=C2C=C([N+](=O)[O-])C=C[C@@H]2N1 11919365 167899668 /nfs/dbraw/zinc/89/96/68/167899668.db2.gz PNEHSKYAKRYCBT-QMMMGPOBSA-N 0 0 179.179 0.419 40 0 ACABRN CN1CCC(N)=NC1=S 17315053 167903001 /nfs/dbraw/zinc/90/30/01/167903001.db2.gz IKIOYISKBYJJCQ-UHFFFAOYSA-N 0 0 143.215 0.174 40 0 ACABRN CN1CCN(C(=O)C(C)(C)C)CC1 19596457 167913427 /nfs/dbraw/zinc/91/34/27/167913427.db2.gz UAJLNIPWJQINPL-UHFFFAOYSA-N 0 0 184.283 0.807 40 0 ACABRN CN1CCSC(C)(C)C1=O 217722729 167920986 /nfs/dbraw/zinc/92/09/86/167920986.db2.gz VXZOWCKRZMBYOM-UHFFFAOYSA-N 0 0 159.254 0.970 40 0 ACABRN CN1C[C@@H](F)OC(F)(F)C1 6378780 167940996 /nfs/dbraw/zinc/94/09/96/167940996.db2.gz FMECCKSNDVPEII-BYPYZUCNSA-N 0 0 155.119 0.837 40 0 ACABRN CN1[C@@H](O)c2ccccc2S1(=O)=O 97757492 167946718 /nfs/dbraw/zinc/94/67/18/167946718.db2.gz PSZCXXSQZYJADH-QMMMGPOBSA-N 0 0 199.231 0.312 40 0 ACABRN CNC(=O)C(=O)N[C@H]1CCCC[C@H]1C 8221979 167949280 /nfs/dbraw/zinc/94/92/80/167949280.db2.gz ZDCNECAFCITFQJ-SFYZADRCSA-N 0 0 198.266 0.427 40 0 ACABRN CNC(=O)COCc1cccc(N)c1 72220905 167958121 /nfs/dbraw/zinc/95/81/21/167958121.db2.gz WFCDJZMYFJCXBR-UHFFFAOYSA-N 0 0 194.234 0.531 40 0 ACABRN CNC(=O)NCCc1ccc(O)cc1 9875607 167963629 /nfs/dbraw/zinc/96/36/29/167963629.db2.gz MXNYBIKRSCMQDG-UHFFFAOYSA-N 0 0 194.234 0.864 40 0 ACABRN CNC(=O)NCC(C)C 399860 167964484 /nfs/dbraw/zinc/96/44/84/167964484.db2.gz JLMRWMITMSWWCM-UHFFFAOYSA-N 0 0 130.191 0.571 40 0 ACABRN CNC(=O)Oc1c(C)occc1=O 1734453 167965647 /nfs/dbraw/zinc/96/56/47/167965647.db2.gz LWWYEHSMJIQLCJ-UHFFFAOYSA-N 0 0 183.163 0.666 40 0 ACABRN CNC(=O)Oc1c(C)[nH]ccc1=O 5385685 167966262 /nfs/dbraw/zinc/96/62/62/167966262.db2.gz QCQCLPYTIPKWND-UHFFFAOYSA-N 0 0 182.179 0.402 40 0 ACABRN CNC(=O)Nc1cccnc1 6378866 167966527 /nfs/dbraw/zinc/96/65/27/167966527.db2.gz OETKCZDWLYWERT-UHFFFAOYSA-N 0 0 151.169 0.833 40 0 ACABRN CNC(=O)[C@@H](C)F 64220330 167968506 /nfs/dbraw/zinc/96/85/06/167968506.db2.gz DXZUOIDVYWEBNO-GSVOUGTGSA-N 0 0 105.112 0.090 40 0 ACABRN CNC(=O)Oc1ccccc1N 1716745 167968682 /nfs/dbraw/zinc/96/86/82/167968682.db2.gz XNAYCTAWWUTSCK-UHFFFAOYSA-N 0 0 166.180 0.987 40 0 ACABRN CNC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2 85385510 167969716 /nfs/dbraw/zinc/96/97/16/167969716.db2.gz WHQJQNXRFYMTCY-DSYKOEDSSA-N 0 0 167.208 0.348 40 0 ACABRN CNC(=O)[C@H](N)c1ccc(C)s1 72417705 167972662 /nfs/dbraw/zinc/97/26/62/167972662.db2.gz YPLHJXXHHLCHNN-SSDOTTSWSA-N 0 0 184.264 0.802 40 0 ACABRN CNC(=O)[C@H]1Cc2ccccc2CO1 96118915 167974601 /nfs/dbraw/zinc/97/46/01/167974601.db2.gz JHANVJCSBVGCOI-SNVBAGLBSA-N 0 0 191.230 0.874 40 0 ACABRN CNC(=O)c1ccc2c(c1)ncn2C 577494 167975659 /nfs/dbraw/zinc/97/56/59/167975659.db2.gz UPAIPNHVGFENSB-UHFFFAOYSA-N 0 0 189.218 0.933 40 0 ACABRN CNC(=S)Nc1ncccn1 169582207 167978825 /nfs/dbraw/zinc/97/88/25/167978825.db2.gz SVEORCZAONSPIU-UHFFFAOYSA-N 0 0 168.225 0.393 40 0 ACABRN CNC(=S)Nc1ncco1 5566430 167978918 /nfs/dbraw/zinc/97/89/18/167978918.db2.gz NJDNQXQLORIDOO-UHFFFAOYSA-N 0 0 157.198 0.591 40 0 ACABRN CNC(=S)Nc1cc(OC)ncn1 225181101 167979182 /nfs/dbraw/zinc/97/91/82/167979182.db2.gz JWPZHJITVZBQST-UHFFFAOYSA-N 0 0 198.251 0.401 40 0 ACABRN CNC(=S)Nc1nccc(C)n1 13786245 167979631 /nfs/dbraw/zinc/97/96/31/167979631.db2.gz SZBYPEMUYDYNII-UHFFFAOYSA-N 0 0 182.252 0.701 40 0 ACABRN CNC(=S)NC(C)(C)C 5713782 167979648 /nfs/dbraw/zinc/97/96/48/167979648.db2.gz SWQHPNZHQSIPCQ-UHFFFAOYSA-N 0 0 146.259 0.879 40 0 ACABRN CNC(=S)NC1CCC(O)CC1 16189333 167979788 /nfs/dbraw/zinc/97/97/88/167979788.db2.gz JWYMYGVSGAHOQH-UHFFFAOYSA-N 0 0 188.296 0.384 40 0 ACABRN CNC(=S)Nc1cc(C)on1 5553058 167979812 /nfs/dbraw/zinc/97/98/12/167979812.db2.gz RHWQFYWENDRGCK-UHFFFAOYSA-N 0 0 171.225 0.899 40 0 ACABRN CN=c1[n-][n+]2c(s1)CCCC2 1730274 167982269 /nfs/dbraw/zinc/98/22/69/167982269.db2.gz IYXJCYPGAACMOI-ZCFIWIBFSA-N 0 0 170.261 0.817 40 0 ACABRN C[NH2+]C1CC(C(=O)[O-])C1 74942213 167983536 /nfs/dbraw/zinc/98/35/36/167983536.db2.gz PUCIFWNOVLZUQE-UHFFFAOYSA-N 0 0 129.159 0.069 40 0 in-vitro ACABRN C[NH2+]C1CCC(C(=O)[O-])CC1 1557761 167983719 /nfs/dbraw/zinc/98/37/19/167983719.db2.gz DYQVRDISZFVXHV-UHFFFAOYSA-N 0 0 157.213 0.849 40 0 ACABRN C[NH2+]Cc1cccc(OCC(=O)[O-])c1 62717063 168018550 /nfs/dbraw/zinc/01/85/50/168018550.db2.gz LXUODOKGFNQFND-UHFFFAOYSA-N 0 0 195.218 0.869 40 0 ACABRN C[NH2+]Cc1ccc(OCC(=O)[O-])cc1 62716791 168018670 /nfs/dbraw/zinc/01/86/70/168018670.db2.gz WVPBKJZKKGZNQA-UHFFFAOYSA-N 0 0 195.218 0.869 40 0 ACABRN C[NH2+]Cc1ccccc1OCC(=O)[O-] 62716832 168020576 /nfs/dbraw/zinc/02/05/76/168020576.db2.gz WWXKDUCBXDODLA-UHFFFAOYSA-N 0 0 195.218 0.869 40 0 ACABRN CNCc1nccc(Cl)n1 265540746 168022212 /nfs/dbraw/zinc/02/22/12/168022212.db2.gz RRQRRQLALGRENA-UHFFFAOYSA-N 0 0 157.604 0.849 40 0 ACABRN CNN1C(=O)c2ccccc2C1=O 62718782 168025293 /nfs/dbraw/zinc/02/52/93/168025293.db2.gz PBYQDPFPFVEFSA-UHFFFAOYSA-N 0 0 176.175 0.417 40 0 in-vitro ACABRN CNNCCCC(=O)NC(C)C 19167015 168025829 /nfs/dbraw/zinc/02/58/29/168025829.db2.gz MPKXRHHMEHJMHL-UHFFFAOYSA-N 0 0 173.260 0.015 40 0 ACABRN CNNCCCCC(=O)NC(C)C 19167020 168026278 /nfs/dbraw/zinc/02/62/78/168026278.db2.gz RBTYDPZAECELDZ-UHFFFAOYSA-N 0 0 187.287 0.405 40 0 ACABRN CNNCc1ccc(OC)cc1 19167237 168026737 /nfs/dbraw/zinc/02/67/37/168026737.db2.gz FRYYDDSTLGZDNZ-UHFFFAOYSA-N 0 0 166.224 0.919 40 0 ACABRN CNCc1noc(-c2cccn2C)n1 96511464 168026876 /nfs/dbraw/zinc/02/68/76/168026876.db2.gz BMZZBXGDMXPYFZ-UHFFFAOYSA-N 0 0 192.222 0.795 40 0 ACABRN CNP(=O)(OC)OC 33986378 168027131 /nfs/dbraw/zinc/02/71/31/168027131.db2.gz DWCRHUWVDSHYPO-UHFFFAOYSA-N 0 0 139.091 0.607 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])C(C)(C)C 1715403 168027657 /nfs/dbraw/zinc/02/76/57/168027657.db2.gz KWWFNGCKGYUCLC-YFKPBYRVSA-N 0 0 145.202 0.705 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])C1CCCC1 50272607 168027843 /nfs/dbraw/zinc/02/78/43/168027843.db2.gz WPRPSYRCLINFTF-SSDOTTSWSA-N 0 0 157.213 0.849 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])C1CCC1 76575867 168028410 /nfs/dbraw/zinc/02/84/10/168028410.db2.gz YNZZWZPCUWSNKF-ZCFIWIBFSA-N 0 0 143.186 0.459 40 0 ACABRN CNS(=O)(=O)c1sccc1F 307499567 168028414 /nfs/dbraw/zinc/02/84/14/168028414.db2.gz RDOQFERHCQXCCX-UHFFFAOYSA-N 0 0 195.240 0.795 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])[C@H](C)OC(C)(C)C 75579249 168028577 /nfs/dbraw/zinc/02/85/77/168028577.db2.gz KYXQLWFONOUGLB-NKWVEPMBSA-N 0 0 189.255 0.863 40 0 ACABRN CNS(=O)(=O)c1cncc(F)c1 44260903 168028598 /nfs/dbraw/zinc/02/85/98/168028598.db2.gz YAAJAWZAAVLLEX-UHFFFAOYSA-N 0 0 190.199 0.129 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)OC(C)(C)C 75579250 168029175 /nfs/dbraw/zinc/02/91/75/168029175.db2.gz KYXQLWFONOUGLB-RNFRBKRXSA-N 0 0 189.255 0.863 40 0 ACABRN C[NH2+][C@@H](C(=O)[O-])c1ccncc1 70453174 168029706 /nfs/dbraw/zinc/02/97/06/168029706.db2.gz ONXRSZJWGWLLKO-SSDOTTSWSA-N 0 0 166.180 0.427 40 0 ACABRN CN[C@@H](C(N)=O)c1ccccc1F 95619283 168030933 /nfs/dbraw/zinc/03/09/33/168030933.db2.gz MAWHFOKZGZQPDY-MRVPVSSYSA-N 0 0 182.198 0.572 40 0 ACABRN CN[C@@H](C(N)=O)c1ccccc1OC 37869920 168031435 /nfs/dbraw/zinc/03/14/35/168031435.db2.gz GTGSSEBAEWJWBA-SECBINFHSA-N 0 0 194.234 0.441 40 0 ACABRN C[NH2+][C@@H](CCSC)C(=O)[O-] 6452433 168036887 /nfs/dbraw/zinc/03/68/87/168036887.db2.gz YAXAFCHJCYILRU-YFKPBYRVSA-N 0 0 163.242 0.412 40 0 in-vitro ACABRN CC[C@@H](CC(=O)[O-])[C@H](C)[NH3+] 72208262 167502425 /nfs/dbraw/zinc/50/24/25/167502425.db2.gz SDTXZQOBHPZCPM-WDSKDSINSA-N 0 0 145.202 0.835 40 0 ACABRN C[NH2+][C@@H]1CC[C@H](C(=O)[O-])C1 107302124 168042959 /nfs/dbraw/zinc/04/29/59/168042959.db2.gz BAJDADUNZKVCBM-NTSWFWBYSA-N 0 0 143.186 0.459 40 0 ACABRN C[NH2+][C@@H]1CC[C@@H](C(=O)[O-])C1 107302129 168044140 /nfs/dbraw/zinc/04/41/40/168044140.db2.gz BAJDADUNZKVCBM-PHDIDXHHSA-N 0 0 143.186 0.459 40 0 ACABRN CN[C@@H]1NC(=O)c2ccccc21 39598860 168044235 /nfs/dbraw/zinc/04/42/35/168044235.db2.gz LINQDYDKFAVPNA-MRVPVSSYSA-N 0 0 162.192 0.648 40 0 ACABRN C[NH2+][C@H](C(=O)[O-])c1ccncc1 70453173 168046736 /nfs/dbraw/zinc/04/67/36/168046736.db2.gz ONXRSZJWGWLLKO-ZETCQYMHSA-N 0 0 166.180 0.427 40 0 ACABRN C[NH2+][C@H](C(=O)[O-])C1CCCC1 50272606 168047682 /nfs/dbraw/zinc/04/76/82/168047682.db2.gz WPRPSYRCLINFTF-ZETCQYMHSA-N 0 0 157.213 0.849 40 0 ACABRN C[NH2+][C@H](C(=O)[O-])[C@H](C)OC(C)(C)C 75579248 168047712 /nfs/dbraw/zinc/04/77/12/168047712.db2.gz KYXQLWFONOUGLB-BQBZGAKWSA-N 0 0 189.255 0.863 40 0 ACABRN C[NH2+][C@H](C(=O)[O-])C(C)(C)C 5434552 168047835 /nfs/dbraw/zinc/04/78/35/168047835.db2.gz KWWFNGCKGYUCLC-RXMQYKEDSA-N 0 0 145.202 0.705 40 0 ACABRN C[NH2+][C@H](C(=O)[O-])C1CCC1 76575859 168047899 /nfs/dbraw/zinc/04/78/99/168047899.db2.gz YNZZWZPCUWSNKF-LURJTMIESA-N 0 0 143.186 0.459 40 0 ACABRN CN[C@H](C(N)=O)c1ccccc1OC 37869919 168049166 /nfs/dbraw/zinc/04/91/66/168049166.db2.gz GTGSSEBAEWJWBA-VIFPVBQESA-N 0 0 194.234 0.441 40 0 ACABRN CN[C@H](C(N)=O)c1ccccc1F 95619282 168049316 /nfs/dbraw/zinc/04/93/16/168049316.db2.gz MAWHFOKZGZQPDY-QMMMGPOBSA-N 0 0 182.198 0.572 40 0 ACABRN C[NH2+][C@H](CCSC)C(=O)[O-] 6452451 168053899 /nfs/dbraw/zinc/05/38/99/168053899.db2.gz YAXAFCHJCYILRU-RXMQYKEDSA-N 0 0 163.242 0.412 40 0 ACABRN C[NH2+][C@H](COC(C)(C)C)C(=O)[O-] 45474348 168054167 /nfs/dbraw/zinc/05/41/67/168054167.db2.gz DLTSMSCPUUWYDX-ZCFIWIBFSA-N 0 0 175.228 0.474 40 0 ACABRN C[NH2+][C@H]1CC[C@H](C(=O)[O-])C1 107302126 168059243 /nfs/dbraw/zinc/05/92/43/168059243.db2.gz BAJDADUNZKVCBM-WDSKDSINSA-N 0 0 143.186 0.459 40 0 ACABRN CN[C@H]1NC(=O)c2ccccc21 39598858 168059481 /nfs/dbraw/zinc/05/94/81/168059481.db2.gz LINQDYDKFAVPNA-QMMMGPOBSA-N 0 0 162.192 0.648 40 0 ACABRN C[NH2+][C@H]1CC[C@@H](C(=O)[O-])C1 107302131 168059935 /nfs/dbraw/zinc/05/99/35/168059935.db2.gz BAJDADUNZKVCBM-RITPCOANSA-N 0 0 143.186 0.459 40 0 ACABRN CNc1cc(C)c(CO)cn1 72223049 168062307 /nfs/dbraw/zinc/06/23/07/168062307.db2.gz UMAXOHWKJUGTBG-UHFFFAOYSA-N 0 0 152.197 0.924 40 0 ACABRN CNc1c(N)ncnc1Cl 117923273 168062344 /nfs/dbraw/zinc/06/23/44/168062344.db2.gz JJRDAGZSVMIJFP-UHFFFAOYSA-N 0 0 158.592 0.754 40 0 ACABRN CNc1cc(=S)nc(N)[nH]1 1670210 168062401 /nfs/dbraw/zinc/06/24/01/168062401.db2.gz QTZYADJQZKBXIX-UHFFFAOYSA-N 0 0 156.214 0.763 40 0 ACABRN CNc1c(N)[nH]c(=S)[nH]c1=O 3091429 168062607 /nfs/dbraw/zinc/06/26/07/168062607.db2.gz RAKDEOFFNAJFBR-UHFFFAOYSA-N 0 0 172.213 0.056 40 0 ACABRN CNc1c(N)cccc1N 75525709 168063057 /nfs/dbraw/zinc/06/30/57/168063057.db2.gz JLGYEKNBUPNVAK-UHFFFAOYSA-N 0 0 137.186 0.893 40 0 ACABRN CNc1cc[nH]c(=O)c1NC(C)=O 8652498 168064753 /nfs/dbraw/zinc/06/47/53/168064753.db2.gz JVBNIOBANVAFFK-UHFFFAOYSA-N 0 0 181.195 0.375 40 0 ACABRN CNc1cc(OC)ncn1 19872714 168064781 /nfs/dbraw/zinc/06/47/81/168064781.db2.gz PZKHGSBVLTUVJO-UHFFFAOYSA-N 0 0 139.158 0.527 40 0 ACABRN CNc1cc(F)nc(F)n1 3129092 168065007 /nfs/dbraw/zinc/06/50/07/168065007.db2.gz PVABRRDKFJIOKJ-UHFFFAOYSA-N 0 0 145.112 0.797 40 0 ACABRN CNc1ccc[n+]([O-])c1 5996613 168066294 /nfs/dbraw/zinc/06/62/94/168066294.db2.gz DMQAMMVBLOOPLE-UHFFFAOYSA-N 0 0 124.143 0.362 40 0 ACABRN CNc1cccc(CCO)n1 21987253 168066612 /nfs/dbraw/zinc/06/66/12/168066612.db2.gz AOCBETTUAOFOEN-UHFFFAOYSA-N 0 0 152.197 0.658 40 0 ACABRN CNc1ccc2nccn2n1 39115897 168066647 /nfs/dbraw/zinc/06/66/47/168066647.db2.gz VQKZSBXGGUIWCN-UHFFFAOYSA-N 0 0 148.169 0.771 40 0 in-vitro ACABRN CNc1ccc2c(c1)C(=O)NC2=O 62796610 168067181 /nfs/dbraw/zinc/06/71/81/168067181.db2.gz QXEKSVJYGUPERB-UHFFFAOYSA-N 0 0 176.175 0.612 40 0 ACABRN CNc1cc[nH+]cc1S(=O)(=O)[O-] 72210676 168068365 /nfs/dbraw/zinc/06/83/65/168068365.db2.gz AQJTZZOISFSGCJ-UHFFFAOYSA-N 0 0 188.208 0.370 40 0 ACABRN CNc1ccn([C@@H]2CCCO2)c(=O)n1 4963162 168068424 /nfs/dbraw/zinc/06/84/24/168068424.db2.gz FOUNLCJURJAXNI-QMMMGPOBSA-N 0 0 195.222 0.594 40 0 ACABRN CNc1cc[nH+]cc1C(=O)[O-] 26459556 168068660 /nfs/dbraw/zinc/06/86/60/168068660.db2.gz BESOOKJNPBKZQA-UHFFFAOYSA-N 0 0 152.153 0.822 40 0 ACABRN CNc1ccn([C@H]2CCCO2)c(=O)n1 1697912 168068931 /nfs/dbraw/zinc/06/89/31/168068931.db2.gz FOUNLCJURJAXNI-MRVPVSSYSA-N 0 0 195.222 0.594 40 0 ACABRN CNc1ccccc1C(=O)NCCO 39247364 168069091 /nfs/dbraw/zinc/06/90/91/168069091.db2.gz NXIWWQXSYWHTGE-UHFFFAOYSA-N 0 0 194.234 0.450 40 0 ACABRN CNc1n[nH]c2c1CCC2 24391329 168069611 /nfs/dbraw/zinc/06/96/11/168069611.db2.gz VTMUKWNJAGVOQJ-UHFFFAOYSA-N 0 0 137.186 0.940 40 0 ACABRN CNc1nc(N)nc(SC)n1 34375946 168069845 /nfs/dbraw/zinc/06/98/45/168069845.db2.gz NKJBDXIYARFZLE-UHFFFAOYSA-N 0 0 171.229 0.217 40 0 ACABRN CNc1cncnc1N 1654212 168069849 /nfs/dbraw/zinc/06/98/49/168069849.db2.gz XVKFIARTOSQEIY-UHFFFAOYSA-N 0 0 124.147 0.101 40 0 ACABRN CNc1nc(F)cc(F)n1 39457 168070054 /nfs/dbraw/zinc/07/00/54/168070054.db2.gz CLKNOBNQYVWDCB-UHFFFAOYSA-N 0 0 145.112 0.797 40 0 ACABRN CNc1nc(N)cc(Cl)n1 1603962 168070157 /nfs/dbraw/zinc/07/01/57/168070157.db2.gz BSFBUEBSAVYQQR-UHFFFAOYSA-N 0 0 158.592 0.754 40 0 ACABRN CNc1n[nH]c(=S)n1C 33845368 168070199 /nfs/dbraw/zinc/07/01/99/168070199.db2.gz WQXBKBNJPDDNAE-UHFFFAOYSA-N 0 0 144.203 0.519 40 0 ACABRN CNc1cnco1 59268939 168070273 /nfs/dbraw/zinc/07/02/73/168070273.db2.gz WRYWNOIBWZGSHQ-UHFFFAOYSA-N 0 0 98.105 0.716 40 0 ACABRN CNc1cocn1 100451027 168070283 /nfs/dbraw/zinc/07/02/83/168070283.db2.gz MJNWATLTCHWYDC-UHFFFAOYSA-N 0 0 98.105 0.716 40 0 ACABRN CNc1nc(N)nc(Cl)n1 1592070 168070301 /nfs/dbraw/zinc/07/03/01/168070301.db2.gz CPJAMPPDPAMSNN-UHFFFAOYSA-N 0 0 159.580 0.149 40 0 ACABRN CNc1nc(C)nc(NC)n1 1673366 168070317 /nfs/dbraw/zinc/07/03/17/168070317.db2.gz FEJVUYGOBVOALE-UHFFFAOYSA-N 0 0 153.189 0.263 40 0 ACABRN CNc1cncc(C(N)=S)n1 333050 168070413 /nfs/dbraw/zinc/07/04/13/168070413.db2.gz NKPMBHGWKFGYLR-UHFFFAOYSA-N 0 0 168.225 0.153 40 0 ACABRN CNc1nc(N)[nH]c(=O)c1N=O 17001909 168070416 /nfs/dbraw/zinc/07/04/16/168070416.db2.gz ISOZZGJCVBHMSM-UHFFFAOYSA-N 0 0 169.144 0.204 40 0 ACABRN CNc1nc(N)nc(OC)c1N=O 4085850 168070482 /nfs/dbraw/zinc/07/04/82/168070482.db2.gz DOKZUOBSQRQIRG-UHFFFAOYSA-N 0 0 183.171 0.507 40 0 ACABRN CNc1nc(C)cc(C)c1C(N)=O 2525568 168070610 /nfs/dbraw/zinc/07/06/10/168070610.db2.gz ZNULAOHEBDLQBH-UHFFFAOYSA-N 0 0 179.223 0.839 40 0 ACABRN CNc1nc(Cl)nc(NC)n1 1592073 168070685 /nfs/dbraw/zinc/07/06/85/168070685.db2.gz JSAYULRNXVSYHK-UHFFFAOYSA-N 0 0 173.607 0.608 40 0 ACABRN CNc1nc(=O)n(C(C)C)s1 72226391 168071007 /nfs/dbraw/zinc/07/10/07/168071007.db2.gz VMLZYEGPPZDRBE-UHFFFAOYSA-N 0 0 173.241 0.927 40 0 ACABRN CNc1nc(Cl)cc(=O)[nH]1 330437 168071254 /nfs/dbraw/zinc/07/12/54/168071254.db2.gz IKHMHNUAKNXSFV-UHFFFAOYSA-N 0 0 159.576 0.465 40 0 ACABRN CNc1cncc2cn[nH]c(=O)c12 242718289 168071270 /nfs/dbraw/zinc/07/12/70/168071270.db2.gz XIAUHSUSOHIIME-UHFFFAOYSA-N 0 0 176.179 0.360 40 0 ACABRN CNc1nc2ncnc(N(C)C)c2[nH]1 4430232 168071392 /nfs/dbraw/zinc/07/13/92/168071392.db2.gz FBKDYPCOZLARCO-UHFFFAOYSA-N 0 0 192.226 0.461 40 0 ACABRN CNc1nc2ncnc(NC)c2[nH]1 1622168 168071843 /nfs/dbraw/zinc/07/18/43/168071843.db2.gz CIZICCWFZJJHKP-UHFFFAOYSA-N 0 0 178.199 0.436 40 0 ACABRN CNc1nc2cncnc2[nH]1 8615064 168071865 /nfs/dbraw/zinc/07/18/65/168071865.db2.gz DNBMRENNZIQFFS-UHFFFAOYSA-N 0 0 149.157 0.395 40 0 ACABRN CNc1ncc(CCOC)c(=O)[nH]1 85396520 168072177 /nfs/dbraw/zinc/07/21/77/168072177.db2.gz JGWMTCKFGHZRKM-UHFFFAOYSA-N 0 0 183.211 0.001 40 0 ACABRN CNc1ncccc1C(=O)OC 53278057 168072225 /nfs/dbraw/zinc/07/22/25/168072225.db2.gz OEFLXQWFXFCBSV-UHFFFAOYSA-N 0 0 166.180 0.910 40 0 ACABRN CNc1ncc(CCO)cc1C 72222032 168072297 /nfs/dbraw/zinc/07/22/97/168072297.db2.gz PTFOQJGBRKJCLP-UHFFFAOYSA-N 0 0 166.224 0.967 40 0 ACABRN CNc1ncc(CO)cc1C 72222010 168072333 /nfs/dbraw/zinc/07/23/33/168072333.db2.gz YCTIDLSJMXKECX-UHFFFAOYSA-N 0 0 152.197 0.924 40 0 ACABRN CNc1nc(OC)ccc1C(=O)OC 34618970 168072458 /nfs/dbraw/zinc/07/24/58/168072458.db2.gz IGLVAYACAXNANE-UHFFFAOYSA-N 0 0 196.206 0.919 40 0 ACABRN CNc1ncc(C)cn1 40907085 168072485 /nfs/dbraw/zinc/07/24/85/168072485.db2.gz HDCAHRAHYJJDSU-UHFFFAOYSA-N 0 0 123.159 0.827 40 0 ACABRN CNc1nc(NC)c2c[nH]nc2n1 4353478 168072913 /nfs/dbraw/zinc/07/29/13/168072913.db2.gz XUFVGWGOCUEKDA-UHFFFAOYSA-N 0 0 178.199 0.436 40 0 ACABRN CNc1ncon1 95889616 168073303 /nfs/dbraw/zinc/07/33/03/168073303.db2.gz FCEHAECKDFIHSD-UHFFFAOYSA-N 0 0 99.093 0.111 40 0 ACABRN CNc1ncnc2nc(OC)[nH]c12 1622174 168073322 /nfs/dbraw/zinc/07/33/22/168073322.db2.gz XCCNAUYTYFWPIJ-UHFFFAOYSA-N 0 0 179.183 0.403 40 0 ACABRN CNc1ncnc2c1ncn2C 1680635 168073389 /nfs/dbraw/zinc/07/33/89/168073389.db2.gz GRDLXXJSRHDATN-UHFFFAOYSA-N 0 0 163.184 0.405 40 0 ACABRN CO/C=C(\F)CO 95611781 168073537 /nfs/dbraw/zinc/07/35/37/168073537.db2.gz IHXKKUPXISKONB-ARJAWSKDSA-N 0 0 106.096 0.436 40 0 ACABRN CNc1noc(C)n1 38864231 168073665 /nfs/dbraw/zinc/07/36/65/168073665.db2.gz UANQHMWHDXKGJB-UHFFFAOYSA-N 0 0 113.120 0.420 40 0 ACABRN CNc1nnc(N)s1 32158487 168073676 /nfs/dbraw/zinc/07/36/76/168073676.db2.gz SSTMQCWUZQNSLV-UHFFFAOYSA-N 0 0 130.176 0.162 40 0 ACABRN CNc1ncnc2n[nH]cc12 4353394 168073684 /nfs/dbraw/zinc/07/36/84/168073684.db2.gz HXXBSUPHBFYSQW-UHFFFAOYSA-N 0 0 149.157 0.395 40 0 in-vitro ACABRN CNc1ncnc(NC(C)C)n1 44787412 168073696 /nfs/dbraw/zinc/07/36/96/168073696.db2.gz VKAVFXSRILAEHV-UHFFFAOYSA-N 0 0 167.216 0.734 40 0 ACABRN CNc1ncnc2nc(C)[nH]c12 1845460 168073747 /nfs/dbraw/zinc/07/37/47/168073747.db2.gz FQDHCHMLCMLUCJ-UHFFFAOYSA-N 0 0 163.184 0.703 40 0 ACABRN CNc1ncnc2nccnc12 1694918 168073841 /nfs/dbraw/zinc/07/38/41/168073841.db2.gz VYYPHZNROWKBPG-UHFFFAOYSA-N 0 0 161.168 0.462 40 0 ACABRN CNc1ncnc(C)c1N 26475005 168073893 /nfs/dbraw/zinc/07/38/93/168073893.db2.gz YHJXSEPLUFOAGM-UHFFFAOYSA-N 0 0 138.174 0.409 40 0 ACABRN CNc1nccnc1C(=O)OC 337829 168073912 /nfs/dbraw/zinc/07/39/12/168073912.db2.gz YJHCZYUYDOKSFR-UHFFFAOYSA-N 0 0 167.168 0.305 40 0 ACABRN CNc1ncnc2nc(N(C)C)[nH]c12 1622171 168073932 /nfs/dbraw/zinc/07/39/32/168073932.db2.gz LIWDCWRMDUFRLB-UHFFFAOYSA-N 0 0 192.226 0.461 40 0 ACABRN CNc1ncnc2ncn(C)c12 4353718 168073953 /nfs/dbraw/zinc/07/39/53/168073953.db2.gz ZTMPIMWCRRABKZ-UHFFFAOYSA-N 0 0 163.184 0.405 40 0 in-vitro ACABRN CO/C=C(\C)C(=O)OC 44712486 168073984 /nfs/dbraw/zinc/07/39/84/168073984.db2.gz XEQYPQHAQCSASZ-SNAWJCMRSA-N 0 0 130.143 0.710 40 0 ACABRN CNn1c(-c2ccccc2)n[nH]c1=O 1857162 168073987 /nfs/dbraw/zinc/07/39/87/168073987.db2.gz YEECBPAPRCZEOD-UHFFFAOYSA-N 0 0 190.206 0.412 40 0 ACABRN CNc1ncnc2c1CN(C)CC2 72221019 168074154 /nfs/dbraw/zinc/07/41/54/168074154.db2.gz TYZOFSKZTWXUKG-UHFFFAOYSA-N 0 0 178.239 0.506 40 0 ACABRN CO/C=C(\F)C(=O)OC 90515174 168074200 /nfs/dbraw/zinc/07/42/00/168074200.db2.gz GEYVOMKNBOZKKB-ARJAWSKDSA-N 0 0 134.106 0.617 40 0 ACABRN CO/C=C/C(OC)OC 2168588 168074239 /nfs/dbraw/zinc/07/42/39/168074239.db2.gz JGVSIZVWGGQMPY-SNAWJCMRSA-N 0 0 132.159 0.765 40 0 ACABRN CNc1nnnn1Cc1ccccc1 1726512 168074445 /nfs/dbraw/zinc/07/44/45/168074445.db2.gz TUEVCWKKQXXVTO-UHFFFAOYSA-N 0 0 189.222 0.763 40 0 ACABRN CO/C=C\C(OC)OC 31318844 168075602 /nfs/dbraw/zinc/07/56/02/168075602.db2.gz JGVSIZVWGGQMPY-PLNGDYQASA-N 0 0 132.159 0.765 40 0 ACABRN CO/C=C\C(=O)OC 33362819 168075648 /nfs/dbraw/zinc/07/56/48/168075648.db2.gz AUTCCPQKLPMHDN-ARJAWSKDSA-N 0 0 116.116 0.320 40 0 ACABRN COC(=O)/C(=C\Cl)NC(C)=O 1558241 168076186 /nfs/dbraw/zinc/07/61/86/168076186.db2.gz ZRKWYVBZXVWMGX-HWKANZROSA-N 0 0 177.587 0.376 40 0 ACABRN COC(=N)c1cncc(OC)n1 100338530 168076222 /nfs/dbraw/zinc/07/62/22/168076222.db2.gz RCRTVSFDPQCCSK-UHFFFAOYSA-N 0 0 167.168 0.457 40 0 ACABRN COC(=O)/C=C(/Cl)C(=O)OC 16891603 168076467 /nfs/dbraw/zinc/07/64/67/168076467.db2.gz VYXGXXYXSAMWBM-ONEGZZNKSA-N 0 0 178.571 0.455 40 0 ACABRN COC(=O)/C(C)=C/OC(C)=O 13407788 168076545 /nfs/dbraw/zinc/07/65/45/168076545.db2.gz CHEDLPKRNKQJIF-SNAWJCMRSA-N 0 0 158.153 0.626 40 0 ACABRN COC(=O)/C(=C/Cl)NC(C)=O 12417409 168076654 /nfs/dbraw/zinc/07/66/54/168076654.db2.gz ZRKWYVBZXVWMGX-HYXAFXHYSA-N 0 0 177.587 0.376 40 0 ACABRN COC(=O)/C(C)=C\[N+](=O)[O-] 1616182 168076736 /nfs/dbraw/zinc/07/67/36/168076736.db2.gz USIWNCYWAGSARG-ARJAWSKDSA-N 0 0 145.114 0.340 40 0 ACABRN COC(=N)NC(=O)c1ccncc1 6169538 168076832 /nfs/dbraw/zinc/07/68/32/168076832.db2.gz MQUWBZNGJAUTEI-UHFFFAOYSA-N 0 0 179.179 0.393 40 0 ACABRN COC(=O)/C=C(/C)CC(=O)OC 5132120 168076978 /nfs/dbraw/zinc/07/69/78/168076978.db2.gz GBQBEQOEGMZCOH-XQRVVYSFSA-N 0 0 172.180 0.669 40 0 ACABRN COC(=O)/C(C)=C\n1ccccc1=O 1586178 168077002 /nfs/dbraw/zinc/07/70/02/168077002.db2.gz LHFWBJWQSQFBGW-FPLPWBNLSA-N 0 0 193.202 0.882 40 0 ACABRN COC(=O)/C=C(C)\C=C\C(=O)OC 1581678 168077014 /nfs/dbraw/zinc/07/70/14/168077014.db2.gz WDFXHNOUHYPKCA-DEQVHDEQSA-N 0 0 184.191 0.835 40 0 ACABRN COC(=O)/C(C)=C/n1ccccc1=O 1586177 168077089 /nfs/dbraw/zinc/07/70/89/168077089.db2.gz LHFWBJWQSQFBGW-BQYQJAHWSA-N 0 0 193.202 0.882 40 0 ACABRN COC(=O)/C(C)=C/[N+](=O)[O-] 8655546 168077271 /nfs/dbraw/zinc/07/72/71/168077271.db2.gz USIWNCYWAGSARG-ONEGZZNKSA-N 0 0 145.114 0.340 40 0 ACABRN COC(=O)/C=C(/C)N(C)C 3846669 168077416 /nfs/dbraw/zinc/07/74/16/168077416.db2.gz NQGKRGQTHRGEEM-WAYWQWQTSA-N 0 0 143.186 0.625 40 0 ACABRN COC(=O)/C=C(/C)NC(C)=O 3846670 168077508 /nfs/dbraw/zinc/07/75/08/168077508.db2.gz LZHSHKSQRPIMMV-PLNGDYQASA-N 0 0 157.169 0.199 40 0 ACABRN COC(=O)CC(=O)CC(=O)OC 104394723 168077627 /nfs/dbraw/zinc/07/76/27/168077627.db2.gz ZMWIPNXCHCYWGO-HWKANZROSA-N 0 0 174.152 0.164 40 0 ACABRN COC(=O)/C=C\C=C\C(=O)OC 16999432 168077964 /nfs/dbraw/zinc/07/79/64/168077964.db2.gz PXYBXMZVYNWQAM-CIIODKQPSA-N 0 0 170.164 0.445 40 0 ACABRN COC(=O)/C=C\C(C)=C/C(=O)OC 17131389 168078113 /nfs/dbraw/zinc/07/81/13/168078113.db2.gz WDFXHNOUHYPKCA-RZSVFLSASA-N 0 0 184.191 0.835 40 0 ACABRN COC(=O)/C=C/c1ccc(N)nc1 53278201 168078123 /nfs/dbraw/zinc/07/81/23/168078123.db2.gz SIURSMPFFMLOEH-HWKANZROSA-N 0 0 178.191 0.850 40 0 ACABRN COC(=O)C=C1CCCN1 34617638 168078178 /nfs/dbraw/zinc/07/81/78/168078178.db2.gz JDVWLHHVKYUADU-AATRIKPKSA-N 0 0 141.170 0.427 40 0 ACABRN COC(=O)/C=C/c1cccc[n+]1[O-] 1583623 168078194 /nfs/dbraw/zinc/07/81/94/168078194.db2.gz RWNPRDFTXQZNRE-AATRIKPKSA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C/N(CCF)CCF 1639661 168078214 /nfs/dbraw/zinc/07/82/14/168078214.db2.gz BAGZDVCLWICWME-GORDUTHDSA-N 0 0 193.193 0.914 40 0 ACABRN COC(=O)/C=C\n1ccc(=O)cc1 1720413 168078239 /nfs/dbraw/zinc/07/82/39/168078239.db2.gz AQPFAQLEOLXMHC-DAXSKMNVSA-N 0 0 179.175 0.492 40 0 ACABRN COC(=O)/C=C\C(C)=C\C(=O)OC 17131391 168078283 /nfs/dbraw/zinc/07/82/83/168078283.db2.gz WDFXHNOUHYPKCA-SCFJQAPRSA-N 0 0 184.191 0.835 40 0 ACABRN COC(=O)/C=C(\Cl)C(=O)OC 4403460 168078293 /nfs/dbraw/zinc/07/82/93/168078293.db2.gz VYXGXXYXSAMWBM-ARJAWSKDSA-N 0 0 178.571 0.455 40 0 ACABRN COC(=O)/C=C\C=C/C(=O)OC 5046191 168078308 /nfs/dbraw/zinc/07/83/08/168078308.db2.gz PXYBXMZVYNWQAM-GLIMQPGKSA-N 0 0 170.164 0.445 40 0 ACABRN COC(=O)/C=C/CCO 1559132 168078345 /nfs/dbraw/zinc/07/83/45/168078345.db2.gz AULQDMBDCMKXLS-DUXPYHPUSA-N 0 0 130.143 0.098 40 0 in-vitro ACABRN COC(=O)/C=C\N(C)C 71625291 168078389 /nfs/dbraw/zinc/07/83/89/168078389.db2.gz MVPDNJQLPITPIX-PLNGDYQASA-N 0 0 129.159 0.235 40 0 ACABRN COC(=O)C=C1CCCCN1 34566932 168078478 /nfs/dbraw/zinc/07/84/78/168078478.db2.gz MVQWICMCUQFVFB-SREVYHEPSA-N 0 0 155.197 0.817 40 0 ACABRN COC(=O)/C=C\c1cc[n+]([O-])cc1 17140140 168078494 /nfs/dbraw/zinc/07/84/94/168078494.db2.gz DGHMDPNFHHHDDN-IHWYPQMZSA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C\c1cncnc1 71610678 168078499 /nfs/dbraw/zinc/07/84/99/168078499.db2.gz XGHMTMQOSKKDGC-IHWYPQMZSA-N 0 0 164.164 0.663 40 0 ACABRN COC(=O)/C=C/c1ccc[n+]([O-])c1 1583625 168078558 /nfs/dbraw/zinc/07/85/58/168078558.db2.gz VOKWRXXMQMLWEE-SNAWJCMRSA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C\N1CCCC1 17376440 168078566 /nfs/dbraw/zinc/07/85/66/168078566.db2.gz NUKQGQGCRCXGMN-DAXSKMNVSA-N 0 0 155.197 0.769 40 0 ACABRN COC(=O)/C=C/c1ccc(OC)nn1 38996534 168078607 /nfs/dbraw/zinc/07/86/07/168078607.db2.gz HKERPUSFNARPPH-GQCTYLIASA-N 0 0 194.190 0.671 40 0 ACABRN COC(=O)CC(=O)CC(=O)OC 104394726 168078620 /nfs/dbraw/zinc/07/86/20/168078620.db2.gz ZMWIPNXCHCYWGO-HYXAFXHYSA-N 0 0 174.152 0.164 40 0 ACABRN COC(=O)/C=C/CCCCO 34596409 168078654 /nfs/dbraw/zinc/07/86/54/168078654.db2.gz HTRKKPSHFJVHIR-GQCTYLIASA-N 0 0 158.197 0.878 40 0 ACABRN COC(=O)/C=C\n1ccccc1=O 1720411 168078716 /nfs/dbraw/zinc/07/87/16/168078716.db2.gz CSODALJKVKPDDQ-ALCCZGGFSA-N 0 0 179.175 0.492 40 0 ACABRN COC(=O)/C=C1/CCCO1 39367447 168078767 /nfs/dbraw/zinc/07/87/67/168078767.db2.gz IDQLRMOCCRRXCS-WAYWQWQTSA-N 0 0 142.154 0.854 40 0 ACABRN COC(=O)/C=C\CCO 31749325 168078842 /nfs/dbraw/zinc/07/88/42/168078842.db2.gz AULQDMBDCMKXLS-RQOWECAXSA-N 0 0 130.143 0.098 40 0 ACABRN COC(=O)/C=C/n1ccc(=O)cc1 1720414 168078864 /nfs/dbraw/zinc/07/88/64/168078864.db2.gz AQPFAQLEOLXMHC-QPJJXVBHSA-N 0 0 179.175 0.492 40 0 ACABRN COC(=O)/C=C\c1ccc[n+]([O-])c1 17140138 168078926 /nfs/dbraw/zinc/07/89/26/168078926.db2.gz VOKWRXXMQMLWEE-PLNGDYQASA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C/C(C)=C/C(=O)OC 16940115 168078936 /nfs/dbraw/zinc/07/89/36/168078936.db2.gz WDFXHNOUHYPKCA-YTXTXJHMSA-N 0 0 184.191 0.835 40 0 ACABRN COC(=O)/C=C/c1cc[n+]([O-])cc1 1583627 168078962 /nfs/dbraw/zinc/07/89/62/168078962.db2.gz DGHMDPNFHHHDDN-NSCUHMNNSA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C\c1cccc[n+]1[O-] 17140136 168079036 /nfs/dbraw/zinc/07/90/36/168079036.db2.gz RWNPRDFTXQZNRE-WAYWQWQTSA-N 0 0 179.175 0.506 40 0 ACABRN COC(=O)/C=C\N(CCF)CCF 31658955 168079134 /nfs/dbraw/zinc/07/91/34/168079134.db2.gz BAGZDVCLWICWME-DJWKRKHSSA-N 0 0 193.193 0.914 40 0 ACABRN COC(=O)/C=C\CC(=O)OC 17287459 168079141 /nfs/dbraw/zinc/07/91/41/168079141.db2.gz SKCGFFOFYXLNCG-ARJAWSKDSA-N 0 0 158.153 0.279 40 0 ACABRN COC(=O)/C=C/CCC(=O)OC 1695562 168079161 /nfs/dbraw/zinc/07/91/61/168079161.db2.gz QPFMISCWBTXLFC-HWKANZROSA-N 0 0 172.180 0.669 40 0 ACABRN COC(=O)/C=C/n1ccccc1=O 1720412 168079231 /nfs/dbraw/zinc/07/92/31/168079231.db2.gz CSODALJKVKPDDQ-FNORWQNLSA-N 0 0 179.175 0.492 40 0 ACABRN COC(=O)/C=C1\CCCO1 39367445 168079326 /nfs/dbraw/zinc/07/93/26/168079326.db2.gz IDQLRMOCCRRXCS-AATRIKPKSA-N 0 0 142.154 0.854 40 0 ACABRN COC(=O)C(=O)c1ccco1 5996782 168079493 /nfs/dbraw/zinc/07/94/93/168079493.db2.gz ZHRNRBLRLWDFDH-UHFFFAOYSA-N 0 0 154.121 0.635 40 0 ACABRN COC(=O)C/C=C\CC(=O)OC 5249303 168079583 /nfs/dbraw/zinc/07/95/83/168079583.db2.gz CPSQPCGPYWRIPB-ARJAWSKDSA-N 0 0 172.180 0.669 40 0 ACABRN COC(=O)C(=O)Cc1ccccc1 13517153 168079670 /nfs/dbraw/zinc/07/96/70/168079670.db2.gz KAOSFPBSWNREAY-UHFFFAOYSA-N 0 0 178.187 0.971 40 0 ACABRN COC(=O)C/C=C/OC(C)=O 3847503 168079763 /nfs/dbraw/zinc/07/97/63/168079763.db2.gz NTUIQDQTOGRCPP-HWKANZROSA-N 0 0 158.153 0.626 40 0 ACABRN COC(=O)C(C)(C)N(C)C 95619265 168079834 /nfs/dbraw/zinc/07/98/34/168079834.db2.gz LYRCQLASMUAFIC-UHFFFAOYSA-N 0 0 145.202 0.500 40 0 ACABRN COC(=O)C(C)(C)N1CCOCC1 22123099 168080235 /nfs/dbraw/zinc/08/02/35/168080235.db2.gz WQLPSGDYOQLWPB-UHFFFAOYSA-N 0 0 187.239 0.270 40 0 ACABRN COC(=O)C(=N)C(F)(F)F 77011063 168080554 /nfs/dbraw/zinc/08/05/54/168080554.db2.gz VXRKQIZTMTZQNL-UHFFFAOYSA-N 0 0 155.075 0.741 40 0 ACABRN COC(=O)C(C)(C)NCC1CC1 37085640 168080741 /nfs/dbraw/zinc/08/07/41/168080741.db2.gz CDUPUDFQBRUPQA-UHFFFAOYSA-N 0 0 171.240 0.938 40 0 ACABRN COC(=O)C(=S)SC 139318995 168080857 /nfs/dbraw/zinc/08/08/57/168080857.db2.gz MUIOEHNDYJQOMP-UHFFFAOYSA-N 0 0 150.224 0.850 40 0 ACABRN COC(=O)C1=C(CO)[C@H]2C=C[C@@H]1C2 5813117 168081290 /nfs/dbraw/zinc/08/12/90/168081290.db2.gz QFQKMAHLFBUZBV-NKWVEPMBSA-N 0 0 180.203 0.654 40 0 ACABRN COC(=O)C1=C(C)NC(=O)CC1 95761000 168081311 /nfs/dbraw/zinc/08/13/11/168081311.db2.gz FZMNZXHPQFVFTF-UHFFFAOYSA-N 0 0 169.180 0.343 40 0 ACABRN COC(=O)C1=C(CO)[C@@H]2C=C[C@H]1C2 5813114 168081328 /nfs/dbraw/zinc/08/13/28/168081328.db2.gz QFQKMAHLFBUZBV-RQJHMYQMSA-N 0 0 180.203 0.654 40 0 ACABRN COC(=O)C1=C(N)SCC1 79006604 168081355 /nfs/dbraw/zinc/08/13/55/168081355.db2.gz GVVJCTOFNWBSRO-UHFFFAOYSA-N 0 0 159.210 0.467 40 0 ACABRN COC(=O)C1=C(C)O[C@@H]2OCC[C@H]12 1590959 168081412 /nfs/dbraw/zinc/08/14/12/168081412.db2.gz QIPGFWWHDRVADO-MUWHJKNJSA-N 0 0 184.191 0.826 40 0 ACABRN COC(=O)C12CC(CCO)(C1)C2 238375160 168081464 /nfs/dbraw/zinc/08/14/64/168081464.db2.gz KXKXBPHTIRVECF-UHFFFAOYSA-N 0 0 170.208 0.712 40 0 ACABRN COC(=O)C1(CO)CCCC1 114533104 168081505 /nfs/dbraw/zinc/08/15/05/168081505.db2.gz PWCITRNZYCAWMV-UHFFFAOYSA-N 0 0 158.197 0.712 40 0 ACABRN COC(=O)C1(C=C(C)C)OCCO1 3846661 168081515 /nfs/dbraw/zinc/08/15/15/168081515.db2.gz CADPUFGVQYAEOW-UHFFFAOYSA-N 0 0 186.207 0.869 40 0 ACABRN COC(=O)C12CCC(C(N)=O)(CC1)C2 166638882 168081568 /nfs/dbraw/zinc/08/15/68/168081568.db2.gz IFHVBSHKSKVBQF-UHFFFAOYSA-N 0 0 197.234 0.595 40 0 ACABRN COC(=O)C1=CCCCN1C 217466043 168081577 /nfs/dbraw/zinc/08/15/77/168081577.db2.gz SDFYNDBNXXMRNI-UHFFFAOYSA-N 0 0 155.197 0.769 40 0 ACABRN COC(=O)C12CC(C1)C2 32302899 168081667 /nfs/dbraw/zinc/08/16/67/168081667.db2.gz JLFOFQQASSASLV-UHFFFAOYSA-N 0 0 126.155 0.960 40 0 ACABRN COC(=O)C12C3C4C1C1C2C3C41CF 329780308 168081683 /nfs/dbraw/zinc/08/16/83/168081683.db2.gz ANTWQWIWZROLBO-UHFFFAOYSA-N 0 0 194.205 0.867 40 0 ACABRN COC(=O)C1=CCCN(N=O)C1 5700803 168081890 /nfs/dbraw/zinc/08/18/90/168081890.db2.gz NXEUEKXJAAVKCT-UHFFFAOYSA-N 0 0 170.168 0.473 40 0 in-vitro ACABRN COC(=O)C1(C(=O)OC)CC(C)C1 83158349 168081893 /nfs/dbraw/zinc/08/18/93/168081893.db2.gz MHKACAGZTCUQEZ-UHFFFAOYSA-N 0 0 186.207 0.749 40 0 ACABRN COC(=O)C12CC(C(C)=O)(C1)C2 238375066 168081925 /nfs/dbraw/zinc/08/19/25/168081925.db2.gz ZFHWXHQNMAFOMH-UHFFFAOYSA-N 0 0 168.192 0.919 40 0 ACABRN COC(=O)C1=C(C)NC(=O)N[C@H]1C 5696646 168081935 /nfs/dbraw/zinc/08/19/35/168081935.db2.gz UTNYTXGLYBQBNL-BYPYZUCNSA-N 0 0 184.195 0.135 40 0 ACABRN COC(=O)C1(CNC(C)=O)CC1 217609096 168082013 /nfs/dbraw/zinc/08/20/13/168082013.db2.gz WTIVSUVVXMHQSV-UHFFFAOYSA-N 0 0 171.196 0.076 40 0 ACABRN COC(=O)C12CCC(CO)(C1)C2 306145597 168082111 /nfs/dbraw/zinc/08/21/11/168082111.db2.gz JWCNUNHJCKGXDJ-UHFFFAOYSA-N 0 0 170.208 0.712 40 0 ACABRN COC(=O)C1=C(C)O[C@H]2OCC[C@@H]12 1590962 168082192 /nfs/dbraw/zinc/08/21/92/168082192.db2.gz QIPGFWWHDRVADO-IMTBSYHQSA-N 0 0 184.191 0.826 40 0 ACABRN COC(=O)C1=C(CO)CC1 39061086 168082208 /nfs/dbraw/zinc/08/22/08/168082208.db2.gz WPTWQLYJHMIRFY-UHFFFAOYSA-N 0 0 142.154 0.242 40 0 ACABRN COC(=O)C1=C(N)CCCC1 19942855 168082265 /nfs/dbraw/zinc/08/22/65/168082265.db2.gz RMXRUKCQJHLQFA-UHFFFAOYSA-N 0 0 155.197 0.946 40 0 ACABRN COC(=O)C12CC1(C)C2 96528204 168082291 /nfs/dbraw/zinc/08/22/91/168082291.db2.gz QXALAIGMJXVFPB-UHFFFAOYSA-N 0 0 126.155 0.960 40 0 ACABRN COC(=O)C1=CCCCN1 100237368 168082311 /nfs/dbraw/zinc/08/23/11/168082311.db2.gz HXOJRKOTAAAIJF-UHFFFAOYSA-N 0 0 141.170 0.427 40 0 ACABRN COC(=O)C1(C(=O)OC)CC[C@@H]1C 32136477 168082367 /nfs/dbraw/zinc/08/23/67/168082367.db2.gz OQTZRIUJDWUIFM-LURJTMIESA-N 0 0 186.207 0.749 40 0 ACABRN COC(=O)C1=C(C)O[C@@H]2OCC[C@@H]12 1590961 168082374 /nfs/dbraw/zinc/08/23/74/168082374.db2.gz QIPGFWWHDRVADO-RCOVLWMOSA-N 0 0 184.191 0.826 40 0 ACABRN COC(=O)C12C3[C@@H]4C5C(=O)C([C@@H]1[C@H]53)[C@@H]42 45027806 168082493 /nfs/dbraw/zinc/08/24/93/168082493.db2.gz OFERGRUSLLQMDR-GYKMQBORSA-N 0 0 190.198 0.096 40 0 ACABRN COC(=O)C1(N(C)C)CC1 217608862 168082497 /nfs/dbraw/zinc/08/24/97/168082497.db2.gz LSNWVXGACWPGLM-UHFFFAOYSA-N 0 0 143.186 0.254 40 0 ACABRN COC(=O)C1=C(C)N(C)C(=O)C1 191689 168082538 /nfs/dbraw/zinc/08/25/38/168082538.db2.gz DNLOIOYXIOMFAR-UHFFFAOYSA-N 0 0 169.180 0.296 40 0 ACABRN COC(=O)C1=CCCCO1 26897256 168082572 /nfs/dbraw/zinc/08/25/72/168082572.db2.gz VMRNOXLRRZQVNX-UHFFFAOYSA-N 0 0 142.154 0.854 40 0 ACABRN COC(=O)C1=C(C)O[C@H]2OCC[C@H]12 1590960 168082688 /nfs/dbraw/zinc/08/26/88/168082688.db2.gz QIPGFWWHDRVADO-HZGVNTEJSA-N 0 0 184.191 0.826 40 0 ACABRN COC(=O)C1=C(C)NC(=O)N[C@@H]1C 5662466 168082697 /nfs/dbraw/zinc/08/26/97/168082697.db2.gz UTNYTXGLYBQBNL-SCSAIBSYSA-N 0 0 184.195 0.135 40 0 ACABRN COC(=O)C1=C(C(=O)OC)CCC1 5492406 168082725 /nfs/dbraw/zinc/08/27/25/168082725.db2.gz LFZHQDSHYGXSSO-UHFFFAOYSA-N 0 0 184.191 0.813 40 0 ACABRN COC(=O)C1(C(=O)OC)CC[C@H]1C 32136478 168082762 /nfs/dbraw/zinc/08/27/62/168082762.db2.gz OQTZRIUJDWUIFM-ZCFIWIBFSA-N 0 0 186.207 0.749 40 0 ACABRN COC(=O)C1(COC(C)=O)CC1 1717776 168082767 /nfs/dbraw/zinc/08/27/67/168082767.db2.gz WVABSEUXHHLNHC-UHFFFAOYSA-N 0 0 172.180 0.503 40 0 ACABRN COC(=O)C12C3C4C1C1C2C3C41Cl 22115285 168082770 /nfs/dbraw/zinc/08/27/70/168082770.db2.gz PBYHSMBLPMUVLX-UHFFFAOYSA-N 0 0 196.633 0.889 40 0 ACABRN COC(=O)C1CN(C)CCC1=O 19798183 168082773 /nfs/dbraw/zinc/08/27/73/168082773.db2.gz ALLQZGCZLYVUAS-UHFFFAOYSA-N 0 0 171.196 0.307 40 0 ACABRN COC(=O)C1COC(C)(C)OC1 35644130 168082941 /nfs/dbraw/zinc/08/29/41/168082941.db2.gz PAJDNLXOQRGUSD-UHFFFAOYSA-N 0 0 174.196 0.559 40 0 in-vitro ACABRN COC(=O)C1=C[C@H](OC)O[C@@H]1OC 142445509 168082944 /nfs/dbraw/zinc/08/29/44/168082944.db2.gz TVAGUVQXWNNCPF-SVRRBLITSA-N 0 0 188.179 0.061 40 0 ACABRN COC(=O)CC(=O)C(F)(F)Cl 2390223 168083082 /nfs/dbraw/zinc/08/30/82/168083082.db2.gz ABPPSSOJXPMDOJ-UHFFFAOYSA-N 0 0 186.541 0.950 40 0 ACABRN COC(=O)CC(=O)C1(C)CC1 1766606 168083424 /nfs/dbraw/zinc/08/34/24/168083424.db2.gz ZYDKTOHTRUZGCH-UHFFFAOYSA-N 0 0 156.181 0.919 40 0 ACABRN COC(=O)C1CC2(CO2)C1 34742504 168083441 /nfs/dbraw/zinc/08/34/41/168083441.db2.gz ZUMWWUYGNLZBKS-UHFFFAOYSA-N 0 0 142.154 0.338 40 0 ACABRN COC(=O)C1=C[C@@H](OC)O[C@H]1OC 142445338 168083468 /nfs/dbraw/zinc/08/34/68/168083468.db2.gz TVAGUVQXWNNCPF-POYBYMJQSA-N 0 0 188.179 0.061 40 0 ACABRN COC(=O)C1C[C@@H]2CC[C@H](C1)C2O 26441701 168083511 /nfs/dbraw/zinc/08/35/11/168083511.db2.gz GMWFENFCQKGHRZ-QPIHLSAKSA-N 0 0 184.235 0.957 40 0 ACABRN COC(=O)C1CCC(C(N)=O)CC1 34467581 168083594 /nfs/dbraw/zinc/08/35/94/168083594.db2.gz KADKWAIHQUVCCO-UHFFFAOYSA-N 0 0 185.223 0.451 40 0 ACABRN COC(=O)C1C[C@@H]2O[C@@H]2C1 20659622 168083636 /nfs/dbraw/zinc/08/36/36/168083636.db2.gz VQWDWFRQNVCVBK-GOHHTPAQSA-N 0 0 142.154 0.337 40 0 ACABRN COC(=O)C1C[C@H]2COC[C@@H](C1)C2=O 85398525 168083809 /nfs/dbraw/zinc/08/38/09/168083809.db2.gz DSUVBQLGYGGODF-IEESLHIDSA-N 0 0 198.218 0.401 40 0 ACABRN COC(=O)C1CC(F)C1 107258617 168083847 /nfs/dbraw/zinc/08/38/47/168083847.db2.gz DFHXRDVUAAMVAQ-UHFFFAOYSA-N 0 0 132.134 0.908 40 0 ACABRN COC(=O)C1=C[C@@H](OC)O[C@@H]1OC 142445702 168083920 /nfs/dbraw/zinc/08/39/20/168083920.db2.gz TVAGUVQXWNNCPF-XPUUQOCRSA-N 0 0 188.179 0.061 40 0 ACABRN COC(=O)C1=C[C@H](OC)O[C@H]1OC 142445131 168083943 /nfs/dbraw/zinc/08/39/43/168083943.db2.gz TVAGUVQXWNNCPF-HTRCEHHLSA-N 0 0 188.179 0.061 40 0 ACABRN COC(=O)C1=CN(C(=O)OC)CCC1 5046537 168083998 /nfs/dbraw/zinc/08/39/98/168083998.db2.gz USSQIGYYTQRYSW-UHFFFAOYSA-N 0 0 199.206 0.906 40 0 ACABRN COC(=O)C=C(F)F 3880140 168084029 /nfs/dbraw/zinc/08/40/29/168084029.db2.gz WBCCJQXKXZNHFB-UHFFFAOYSA-N 0 0 122.070 0.940 40 0 in-vitro ACABRN COC(=O)CC(=O)NC(=O)SC 5510736 168084150 /nfs/dbraw/zinc/08/41/50/168084150.db2.gz NNVUDSDLTPTCPH-UHFFFAOYSA-N 0 0 191.208 0.149 40 0 ACABRN COC(=O)CC(=O)Cn1cccn1 48622960 168084305 /nfs/dbraw/zinc/08/43/05/168084305.db2.gz KWKQUPUMJIKYDG-UHFFFAOYSA-N 0 0 182.179 0.015 40 0 ACABRN COC(=O)C=C1CC1 114005188 168084365 /nfs/dbraw/zinc/08/43/65/168084365.db2.gz CXFUQXWODUHOTN-UHFFFAOYSA-N 0 0 112.128 0.880 40 0 ACABRN COC(=O)CC1CC(CO)C1 113613059 168084676 /nfs/dbraw/zinc/08/46/76/168084676.db2.gz CMNZBUFQDZJNHB-UHFFFAOYSA-N 0 0 158.197 0.568 40 0 ACABRN COC(=O)CC1CN(CC(F)F)C1 90225746 168085032 /nfs/dbraw/zinc/08/50/32/168085032.db2.gz SMMNZNZCVCPDRQ-UHFFFAOYSA-N 0 0 193.193 0.746 40 0 ACABRN COC(=O)CCCN(C)N=O 22065285 168085492 /nfs/dbraw/zinc/08/54/92/168085492.db2.gz YAYDTYCLARRGKS-UHFFFAOYSA-N 0 0 160.173 0.553 40 0 in-vitro ACABRN COC(=O)CCC(=O)N1CCCCC1 1688001 168085740 /nfs/dbraw/zinc/08/57/40/168085740.db2.gz XQRBMFWQNMKSMX-UHFFFAOYSA-N 0 0 199.250 0.952 40 0 ACABRN COC(=O)CCC(=O)OC(C)C 1685974 168086101 /nfs/dbraw/zinc/08/61/01/168086101.db2.gz LJPFYMGZAGAJIL-UHFFFAOYSA-N 0 0 174.196 0.891 40 0 ACABRN COC(=O)CCN1C[C@@H]1C 1684947 168087175 /nfs/dbraw/zinc/08/71/75/168087175.db2.gz SJBBVDWFSHQCSC-UUEFVBAFSA-N 0 0 143.186 0.254 40 0 ACABRN COC(=O)CCC[C@@H]1O[C@H]1CO 34534095 168087264 /nfs/dbraw/zinc/08/72/64/168087264.db2.gz ZWGPMXJKSSFLBU-BQBZGAKWSA-N 0 0 174.196 0.089 40 0 ACABRN COC(=O)CCN1CC1(C)C 5004543 168087339 /nfs/dbraw/zinc/08/73/39/168087339.db2.gz QYEWVKCDJGEIRT-UHFFFAOYSA-N 0 0 157.213 0.644 40 0 ACABRN COC(=O)CCN1C[C@H]1C 2046062 168087433 /nfs/dbraw/zinc/08/74/33/168087433.db2.gz SJBBVDWFSHQCSC-XPJFZRNWSA-N 0 0 143.186 0.254 40 0 ACABRN COC(=O)CCCn1ccnn1 95098284 168087920 /nfs/dbraw/zinc/08/79/20/168087920.db2.gz CPQKTNZZAWJDIM-UHFFFAOYSA-N 0 0 169.184 0.231 40 0 ACABRN COC(=O)CCN(C)N=O 22065288 168088220 /nfs/dbraw/zinc/08/82/20/168088220.db2.gz NXZQLRDBZJJVLU-UHFFFAOYSA-N 0 0 146.146 0.163 40 0 in-vitro ACABRN COC(=O)CC[C@H]1CCC(=O)O1 6379282 168088434 /nfs/dbraw/zinc/08/84/34/168088434.db2.gz FXLHHDTWEYWBBO-LURJTMIESA-N 0 0 172.180 0.645 40 0 ACABRN COC(=O)CCc1ccnnc1 168418232 168088836 /nfs/dbraw/zinc/08/88/36/168088836.db2.gz DICCZUDBOFCJJW-UHFFFAOYSA-N 0 0 166.180 0.582 40 0 ACABRN COC(=O)CC[C@H]1CCC(=O)N1C 142927027 168089113 /nfs/dbraw/zinc/08/91/13/168089113.db2.gz GJARXTJXTBKSIZ-SSDOTTSWSA-N 0 0 185.223 0.560 40 0 ACABRN COC(=O)CC[C@@H]1CCC(=O)O1 5179398 168089415 /nfs/dbraw/zinc/08/94/15/168089415.db2.gz FXLHHDTWEYWBBO-ZCFIWIBFSA-N 0 0 172.180 0.645 40 0 ACABRN COC(=O)CCn1sccc1=O 39372225 168089660 /nfs/dbraw/zinc/08/96/60/168089660.db2.gz YBWFJOGNQAGCGM-UHFFFAOYSA-N 0 0 187.220 0.473 40 0 ACABRN COC(=O)CC[C@@H](C)C(=O)OC 6036239 168089691 /nfs/dbraw/zinc/08/96/91/168089691.db2.gz ZWKKRUNHAVNSFW-ZCFIWIBFSA-N 0 0 174.196 0.749 40 0 ACABRN COC(=O)CC[C@@H]1CCC(=O)N1C 142926814 168089735 /nfs/dbraw/zinc/08/97/35/168089735.db2.gz GJARXTJXTBKSIZ-ZETCQYMHSA-N 0 0 185.223 0.560 40 0 ACABRN COC(=O)CCc1ccc(OC)nn1 217569192 168089740 /nfs/dbraw/zinc/08/97/40/168089740.db2.gz GNODMPKYXGPDJE-UHFFFAOYSA-N 0 0 196.206 0.591 40 0 ACABRN COC(=O)CC[C@@H]1CCNC(=O)CC1 217778679 168089860 /nfs/dbraw/zinc/08/98/60/168089860.db2.gz KLCXJHGBZZTCNZ-MRVPVSSYSA-N 0 0 199.250 0.856 40 0 ACABRN COC(=O)CC[C@H]1CCNC(=O)CC1 217778759 168089985 /nfs/dbraw/zinc/08/99/85/168089985.db2.gz KLCXJHGBZZTCNZ-QMMMGPOBSA-N 0 0 199.250 0.856 40 0 ACABRN COC(=O)CCc1nccn1C 40539525 168090136 /nfs/dbraw/zinc/09/01/36/168090136.db2.gz AFTLZPPPLWNJKU-UHFFFAOYSA-N 0 0 168.196 0.526 40 0 in-vitro ACABRN COC(=O)CCn1cnc(Cl)n1 252478764 168090207 /nfs/dbraw/zinc/09/02/07/168090207.db2.gz AUUKETWEBRDWQV-UHFFFAOYSA-N 0 0 189.602 0.495 40 0 ACABRN COC(=O)CCc1nnc2n1CCC2 96509937 168090328 /nfs/dbraw/zinc/09/03/28/168090328.db2.gz YJBCGANLQKNGAH-UHFFFAOYSA-N 0 0 195.222 0.330 40 0 ACABRN COC(=O)CN1CCCCC1 14193518 168090629 /nfs/dbraw/zinc/09/06/29/168090629.db2.gz REGWVSTWPUXKJS-UHFFFAOYSA-N 0 0 157.213 0.645 40 0 ACABRN COC(=O)CN1CC2(CCCO2)C1 96051013 168090913 /nfs/dbraw/zinc/09/09/13/168090913.db2.gz MJEMQBVALBXIIH-UHFFFAOYSA-N 0 0 185.223 0.024 40 0 ACABRN COC(=O)CN1C[C@@H](C)O[C@H](C)C1 14194927 168091547 /nfs/dbraw/zinc/09/15/47/168091547.db2.gz SQMYBHLEAHRHMZ-HTQZYQBOSA-N 0 0 187.239 0.269 40 0 ACABRN COC(=O)CNC(=O)c1ccc(C)o1 35154006 168091628 /nfs/dbraw/zinc/09/16/28/168091628.db2.gz NWJGQAGSTMEFSG-UHFFFAOYSA-N 0 0 197.190 0.491 40 0 ACABRN COC(=O)CN1C[C@H](C)O[C@@H](C)C1 14194926 168091802 /nfs/dbraw/zinc/09/18/02/168091802.db2.gz SQMYBHLEAHRHMZ-YUMQZZPRSA-N 0 0 187.239 0.269 40 0 ACABRN COC(=O)CNC1=CCC=CC1 118737304 168091897 /nfs/dbraw/zinc/09/18/97/168091897.db2.gz NVJJOOMRFYXJBQ-UHFFFAOYSA-N 0 0 167.208 0.983 40 0 ACABRN COC(=O)CN1C[C@H](C)O[C@H](C)C1 14194928 168092476 /nfs/dbraw/zinc/09/24/76/168092476.db2.gz SQMYBHLEAHRHMZ-OCAPTIKFSA-N 0 0 187.239 0.269 40 0 ACABRN COC(=O)CNc1ccccn1 21786925 168093059 /nfs/dbraw/zinc/09/30/59/168093059.db2.gz IROXMQZTWZZQLR-UHFFFAOYSA-N 0 0 166.180 0.667 40 0 ACABRN COC(=O)COc1ccccc1CO 8727955 168093093 /nfs/dbraw/zinc/09/30/93/168093093.db2.gz WSTLKQFRTHOVFC-UHFFFAOYSA-N 0 0 196.202 0.731 40 0 ACABRN COC(=O)CO[C@H]1CCCCO1 71256922 168093152 /nfs/dbraw/zinc/09/31/52/168093152.db2.gz XWLKUYMAKPMCBD-QMMMGPOBSA-N 0 0 174.196 0.703 40 0 ACABRN COC(=O)CSC(=S)N(C)C 1760596 168093206 /nfs/dbraw/zinc/09/32/06/168093206.db2.gz RZZBSEIJWZUGRG-UHFFFAOYSA-N 0 0 193.293 0.739 40 0 ACABRN COC(=O)CO[C@@H]1CCCCO1 71256921 168093287 /nfs/dbraw/zinc/09/32/87/168093287.db2.gz XWLKUYMAKPMCBD-MRVPVSSYSA-N 0 0 174.196 0.703 40 0 ACABRN COC(=O)COc1cccc(CO)c1 20031633 168093342 /nfs/dbraw/zinc/09/33/42/168093342.db2.gz PXGGYWKCASWNEC-UHFFFAOYSA-N 0 0 196.202 0.731 40 0 ACABRN COC(=O)COCc1cccc(N)c1 72210084 168093576 /nfs/dbraw/zinc/09/35/76/168093576.db2.gz WKALVKNHVKZGHF-UHFFFAOYSA-N 0 0 195.218 0.958 40 0 ACABRN COC(=O)COC(F)(F)F 91251951 168093815 /nfs/dbraw/zinc/09/38/15/168093815.db2.gz YHRXNEBBBAMXSK-UHFFFAOYSA-N 0 0 158.075 0.696 40 0 ACABRN COC(=O)COC(C)(C)C 20506584 168093994 /nfs/dbraw/zinc/09/39/94/168093994.db2.gz HEWVGINPCZDHJF-UHFFFAOYSA-N 0 0 146.186 0.975 40 0 in-vitro ACABRN COC(=O)C[C@@H](N)c1ccco1 26515742 168094279 /nfs/dbraw/zinc/09/42/79/168094279.db2.gz BUQRVIRMBKZVQH-ZCFIWIBFSA-N 0 0 169.180 0.843 40 0 ACABRN COC(=O)CSCc1ncon1 2557752 168094407 /nfs/dbraw/zinc/09/44/07/168094407.db2.gz YSIGWRLYUMSKQH-UHFFFAOYSA-N 0 0 188.208 0.476 40 0 ACABRN COC(=O)C[C@@H]1CC(=O)N(C)C1 217776430 168094523 /nfs/dbraw/zinc/09/45/23/168094523.db2.gz CYBLSPQZUAXOJS-LURJTMIESA-N 0 0 171.196 0.028 40 0 ACABRN COC(=O)C[C@@H]1C=C[C@@H](O)C1 34235401 168094746 /nfs/dbraw/zinc/09/47/46/168094746.db2.gz SOVNDLFKPGLMEE-RNFRBKRXSA-N 0 0 156.181 0.487 40 0 ACABRN COC(=O)CSc1nnc(C)o1 22202350 168094881 /nfs/dbraw/zinc/09/48/81/168094881.db2.gz FJWZSGKBCDLFII-UHFFFAOYSA-N 0 0 188.208 0.643 40 0 ACABRN COC(=O)C[C@@H]1CSCC1=O 5759397 168095141 /nfs/dbraw/zinc/09/51/41/168095141.db2.gz POJFXYRWPYCRJC-RXMQYKEDSA-N 0 0 174.221 0.482 40 0 ACABRN COC(=O)C[C@@H]1COC(C)(C)O1 396119 168095172 /nfs/dbraw/zinc/09/51/72/168095172.db2.gz AEMMCWMMNLSHFT-ZCFIWIBFSA-N 0 0 174.196 0.701 40 0 ACABRN COC(=O)C[C@@H]1CCNC(=O)CC1 217778285 168095282 /nfs/dbraw/zinc/09/52/82/168095282.db2.gz VBFVCTKOTYNIBE-ZETCQYMHSA-N 0 0 185.223 0.466 40 0 ACABRN COC(=O)C[C@@H](C)n1cncn1 35741146 168095288 /nfs/dbraw/zinc/09/52/88/168095288.db2.gz PNKMJUHBEJVIMP-ZCFIWIBFSA-N 0 0 169.184 0.402 40 0 ACABRN COC(=O)CSc1ncccn1 14067405 168095548 /nfs/dbraw/zinc/09/55/48/168095548.db2.gz KDMAIASKHFILKO-UHFFFAOYSA-N 0 0 184.220 0.742 40 0 ACABRN COC(=O)C[C@@H](O)C(C)C 139185074 168095583 /nfs/dbraw/zinc/09/55/83/168095583.db2.gz HIUDWDUEXPJHRR-ZCFIWIBFSA-N 0 0 146.186 0.566 40 0 in-vitro ACABRN COC(=O)C[C@@H]1C=C[C@H](O)C1 34235403 168095652 /nfs/dbraw/zinc/09/56/52/168095652.db2.gz SOVNDLFKPGLMEE-RQJHMYQMSA-N 0 0 156.181 0.487 40 0 ACABRN COC(=O)C[C@@H]1CCC(=O)N(C)CC1 217778161 168095727 /nfs/dbraw/zinc/09/57/27/168095727.db2.gz ZPVKORFOEQWHTQ-MRVPVSSYSA-N 0 0 199.250 0.808 40 0 ACABRN COC(=O)C[C@@H]1CC[C@@H](O)C1 32223442 168095831 /nfs/dbraw/zinc/09/58/31/168095831.db2.gz JKYJDPCEVAGWBX-RNFRBKRXSA-N 0 0 158.197 0.711 40 0 in-vitro ACABRN COC(=O)C[C@@H]1CC[C@H](O)C1 32223446 168095860 /nfs/dbraw/zinc/09/58/60/168095860.db2.gz JKYJDPCEVAGWBX-RQJHMYQMSA-N 0 0 158.197 0.711 40 0 in-vitro ACABRN COC(=O)C[C@H]1C=C[C@@H](O)C1 34235400 168096368 /nfs/dbraw/zinc/09/63/68/168096368.db2.gz SOVNDLFKPGLMEE-NKWVEPMBSA-N 0 0 156.181 0.487 40 0 ACABRN COC(=O)C[C@H](N)c1ccco1 26515744 168096502 /nfs/dbraw/zinc/09/65/02/168096502.db2.gz BUQRVIRMBKZVQH-LURJTMIESA-N 0 0 169.180 0.843 40 0 ACABRN COC(=O)C[C@H]1CSCC1=O 6379348 168096546 /nfs/dbraw/zinc/09/65/46/168096546.db2.gz POJFXYRWPYCRJC-YFKPBYRVSA-N 0 0 174.221 0.482 40 0 ACABRN COC(=O)C[C@H]1CC[C@H](O)C1 32223448 168096800 /nfs/dbraw/zinc/09/68/00/168096800.db2.gz JKYJDPCEVAGWBX-BQBZGAKWSA-N 0 0 158.197 0.711 40 0 in-vitro ACABRN COC(=O)C[C@H]1CC(=O)N(C)C1 217776345 168096939 /nfs/dbraw/zinc/09/69/39/168096939.db2.gz CYBLSPQZUAXOJS-ZCFIWIBFSA-N 0 0 171.196 0.028 40 0 ACABRN COC(=O)C[C@H]1CCC(=O)N(C)CC1 217778085 168097201 /nfs/dbraw/zinc/09/72/01/168097201.db2.gz ZPVKORFOEQWHTQ-QMMMGPOBSA-N 0 0 199.250 0.808 40 0 ACABRN COC(=O)C[C@H](C)n1cncn1 35741145 168097213 /nfs/dbraw/zinc/09/72/13/168097213.db2.gz PNKMJUHBEJVIMP-LURJTMIESA-N 0 0 169.184 0.402 40 0 ACABRN COC(=O)C[C@H]1CCNC(=O)CC1 217778364 168097339 /nfs/dbraw/zinc/09/73/39/168097339.db2.gz VBFVCTKOTYNIBE-SSDOTTSWSA-N 0 0 185.223 0.466 40 0 ACABRN COC(=O)Cc1ncccc1F 104511970 168097988 /nfs/dbraw/zinc/09/79/88/168097988.db2.gz ZSQJOMLUSMFKFN-UHFFFAOYSA-N 0 0 169.155 0.936 40 0 ACABRN COC(=O)Cc1cn(C(C)C)nn1 96527954 168097992 /nfs/dbraw/zinc/09/79/92/168097992.db2.gz XIOJHGNJIPJEIB-UHFFFAOYSA-N 0 0 183.211 0.575 40 0 ACABRN COC(=O)Cc1cncs1 20272676 168097999 /nfs/dbraw/zinc/09/79/99/168097999.db2.gz JCXJQZZOBOFGTL-UHFFFAOYSA-N 0 0 157.194 0.859 40 0 ACABRN COC(=O)Cc1ccc(OC)nn1 139428009 168098010 /nfs/dbraw/zinc/09/80/10/168098010.db2.gz DCJODYNDPPDOIH-UHFFFAOYSA-N 0 0 182.179 0.201 40 0 ACABRN COC(=O)Cc1cnn2c1OCCC2 72226171 168098374 /nfs/dbraw/zinc/09/83/74/168098374.db2.gz VFFZFRZOISPJLE-UHFFFAOYSA-N 0 0 196.206 0.381 40 0 ACABRN COC(=O)Cc1ccncc1N 89157620 168098742 /nfs/dbraw/zinc/09/87/42/168098742.db2.gz OOWOCHPILFUGAN-UHFFFAOYSA-N 0 0 166.180 0.379 40 0 ACABRN COC(=O)N(C)c1cccnc1N 95097711 168098766 /nfs/dbraw/zinc/09/87/66/168098766.db2.gz RAIXYFBKEQAJRP-UHFFFAOYSA-N 0 0 181.195 0.866 40 0 ACABRN COC(=O)Cc1ncc(N)cc1OC 91692083 168098863 /nfs/dbraw/zinc/09/88/63/168098863.db2.gz PHVNORWXGHDJSY-UHFFFAOYSA-N 0 0 196.206 0.388 40 0 ACABRN COC(=O)Cn1c(C)ccc1C=O 78405490 168098897 /nfs/dbraw/zinc/09/88/97/168098897.db2.gz OIXCJDCWJNNVSV-UHFFFAOYSA-N 0 0 181.191 0.782 40 0 ACABRN COC(=O)Cc1c[nH]cc(C=O)c1=O 263615370 168098989 /nfs/dbraw/zinc/09/89/89/168098989.db2.gz CANOKASEJCUAFM-UHFFFAOYSA-N 0 0 195.174 0.315 40 0 ACABRN COC(=O)Cn1ccc(C(F)F)n1 238855458 168099025 /nfs/dbraw/zinc/09/90/25/168099025.db2.gz RXHQACUMYWQMHE-UHFFFAOYSA-N 0 0 190.149 0.994 40 0 ACABRN COC(=O)Cc1cocn1 40546542 168099052 /nfs/dbraw/zinc/09/90/52/168099052.db2.gz CIZBWJVDQHVJSS-UHFFFAOYSA-N 0 0 141.126 0.390 40 0 ACABRN COC(=O)Cc1cn[nH]c1 98180607 168099311 /nfs/dbraw/zinc/09/93/11/168099311.db2.gz ZAVWZNDAHVBOBF-UHFFFAOYSA-N 0 0 140.142 0.125 40 0 ACABRN COC(=O)Cc1cnn(C(C)C)n1 218258810 168099435 /nfs/dbraw/zinc/09/94/35/168099435.db2.gz JMFULNZWHXWKPL-UHFFFAOYSA-N 0 0 183.211 0.575 40 0 ACABRN COC(=O)Cc1ccon1 40546536 168099528 /nfs/dbraw/zinc/09/95/28/168099528.db2.gz YWEBQYUNWUOOOB-UHFFFAOYSA-N 0 0 141.126 0.390 40 0 ACABRN COC(=O)N1CCc2c([nH]oc2=O)C1 1567448 168099783 /nfs/dbraw/zinc/09/97/83/168099783.db2.gz GDHPSHPHAQENBS-UHFFFAOYSA-N 0 0 198.178 0.092 40 0 ACABRN COC(=O)N1C=CCC1 3846724 168099942 /nfs/dbraw/zinc/09/99/42/168099942.db2.gz SWCRVYZJNHPQPS-UHFFFAOYSA-N 0 0 127.143 0.972 40 0 ACABRN COC(=O)N1CC=CC1 335993 168100691 /nfs/dbraw/zinc/10/06/91/168100691.db2.gz VCXZJBRVEJBECK-UHFFFAOYSA-N 0 0 127.143 0.625 40 0 ACABRN COC(=O)N[C@@H]1CCC(=O)C1 217903801 168101416 /nfs/dbraw/zinc/10/14/16/168101416.db2.gz ISMCCCCHDMUKTK-RXMQYKEDSA-N 0 0 157.169 0.464 40 0 ACABRN COC(=O)NC1CC1 2168548 168101638 /nfs/dbraw/zinc/10/16/38/168101638.db2.gz WJNZDULHWTUCDB-UHFFFAOYSA-N 0 0 115.132 0.505 40 0 ACABRN COC(=O)Nc1ncccn1 1656228 168103282 /nfs/dbraw/zinc/10/32/82/168103282.db2.gz ZJZUTFJLWDGBNY-UHFFFAOYSA-N 0 0 153.141 0.655 40 0 ACABRN COC(=O)[C@@H](C)C(C(C)=O)C(C)=O 26544772 168103705 /nfs/dbraw/zinc/10/37/05/168103705.db2.gz PCVBQDLFGVKDNJ-YFKPBYRVSA-N 0 0 186.207 0.590 40 0 ACABRN COC(=O)N[C@H]1CCC(=O)C1 217903894 168103836 /nfs/dbraw/zinc/10/38/36/168103836.db2.gz ISMCCCCHDMUKTK-YFKPBYRVSA-N 0 0 157.169 0.464 40 0 ACABRN COC(=O)O[C@@H](C)C(=O)OC 1871136 168103941 /nfs/dbraw/zinc/10/39/41/168103941.db2.gz YYQQVTLVYLTGPR-BYPYZUCNSA-N 0 0 162.141 0.331 40 0 ACABRN COC(=O)O[C@H](C)C(=O)OC 2042829 168104147 /nfs/dbraw/zinc/10/41/47/168104147.db2.gz YYQQVTLVYLTGPR-SCSAIBSYSA-N 0 0 162.141 0.331 40 0 ACABRN COC(=O)[C@@H](C)NC[C@@H]1CCCO1 22123025 168104961 /nfs/dbraw/zinc/10/49/61/168104961.db2.gz DEISGJZWVOGAGZ-SFYZADRCSA-N 0 0 187.239 0.317 40 0 ACABRN COC(=O)[C@@H](C)NCc1ccco1 22123040 168105056 /nfs/dbraw/zinc/10/50/56/168105056.db2.gz BNXMIGJLWBMNHT-SSDOTTSWSA-N 0 0 183.207 0.931 40 0 ACABRN COC(=O)[C@@H](C)NC[C@H]1CCCO1 22123033 168105329 /nfs/dbraw/zinc/10/53/29/168105329.db2.gz DEISGJZWVOGAGZ-HTQZYQBOSA-N 0 0 187.239 0.317 40 0 ACABRN COC(=O)[C@@H](C)[C@@H](O)C(C)C 39224701 168105651 /nfs/dbraw/zinc/10/56/51/168105651.db2.gz MXWOUIHOPZWBDL-BQBZGAKWSA-N 0 0 160.213 0.812 40 0 ACABRN COC(=O)[C@@H](C)N(C)C 22122916 168105815 /nfs/dbraw/zinc/10/58/15/168105815.db2.gz YQALCVILRBWLNX-RXMQYKEDSA-N 0 0 131.175 0.110 40 0 ACABRN COC(=O)[C@@H](C)n1cccn1 39057752 168106692 /nfs/dbraw/zinc/10/66/92/168106692.db2.gz VHMXKYNLPIQAGJ-ZCFIWIBFSA-N 0 0 154.169 0.617 40 0 ACABRN COC(=O)[C@@H](N)Cc1cccnc1 35529685 168106708 /nfs/dbraw/zinc/10/67/08/168106708.db2.gz JQPVBKDLAQDFFY-QMMMGPOBSA-N 0 0 180.207 0.124 40 0 ACABRN COC(=O)[C@@H](CO)n1cccc1 226032091 168106725 /nfs/dbraw/zinc/10/67/25/168106725.db2.gz OIPXAMLFTNJIOA-SSDOTTSWSA-N 0 0 169.180 0.195 40 0 ACABRN COC(=O)[C@@H](N)Cc1nccs1 44327699 168106736 /nfs/dbraw/zinc/10/67/36/168106736.db2.gz WAUXFATTYFOAHS-YFKPBYRVSA-N 0 0 186.236 0.186 40 0 ACABRN COC(=O)[C@@H](N)Cn1nc(C)cc1C 45433530 168106761 /nfs/dbraw/zinc/10/67/61/168106761.db2.gz JAMBHJDNRBBRNU-QMMMGPOBSA-N 0 0 197.238 0.000 40 0 ACABRN COC(=O)[C@@H](C)n1ccc(N)n1 43628427 168106889 /nfs/dbraw/zinc/10/68/89/168106889.db2.gz FNJZBNBQRISJPR-RXMQYKEDSA-N 0 0 169.184 0.199 40 0 ACABRN COC(=O)[C@@H](N)CCOC(C)C 62544425 168107159 /nfs/dbraw/zinc/10/71/59/168107159.db2.gz WGUUMOLIOYHOJK-ZETCQYMHSA-N 0 0 175.228 0.302 40 0 ACABRN COC(=O)[C@@H](Cc1c[nH]cn1)N(C)C 98091931 168107235 /nfs/dbraw/zinc/10/72/35/168107235.db2.gz CDIYETQVUKDKFP-MRVPVSSYSA-N 0 0 197.238 0.055 40 0 ACABRN COC(=O)[C@@H](N)C(=O)C1CCCCC1 59184609 168107392 /nfs/dbraw/zinc/10/73/92/168107392.db2.gz QUCVSLWSGANQOQ-QMMMGPOBSA-N 0 0 199.250 0.636 40 0 ACABRN COC(=O)[C@@H](F)C(C)=O 100218282 168107425 /nfs/dbraw/zinc/10/74/25/168107425.db2.gz FXZAMEPLYGXHJI-BYPYZUCNSA-N 0 0 134.106 0.087 40 0 ACABRN COC(=O)[C@@H](N)Cc1cncs1 44329101 168107729 /nfs/dbraw/zinc/10/77/29/168107729.db2.gz GZQDISOEIGTEIY-LURJTMIESA-N 0 0 186.236 0.186 40 0 ACABRN COC(=O)[C@@H](F)C(OC)OC 95611782 168107764 /nfs/dbraw/zinc/10/77/64/168107764.db2.gz AYPFYXOOTLANGP-SCSAIBSYSA-N 0 0 166.148 0.116 40 0 ACABRN COC(=O)[C@@H](C)n1nc(C)c(N)c1C 43628396 168107801 /nfs/dbraw/zinc/10/78/01/168107801.db2.gz GEKJOTHUBJQXPQ-SSDOTTSWSA-N 0 0 197.238 0.816 40 0 ACABRN COC(=O)[C@@H](N)C12CC(F)(C1)C2 258833822 168107854 /nfs/dbraw/zinc/10/78/54/168107854.db2.gz LZLLNTPWKQSELP-LDXLETFUSA-N 0 0 173.187 0.379 40 0 ACABRN COC(=O)[C@@H](N)c1ccco1 22013458 168107919 /nfs/dbraw/zinc/10/79/19/168107919.db2.gz FEHASYZONKCPOM-LURJTMIESA-N 0 0 155.153 0.452 40 0 ACABRN COC(=O)[C@@H](CO)Nc1ccccc1 5549910 168107969 /nfs/dbraw/zinc/10/79/69/168107969.db2.gz IOCACIPHKLRGID-SECBINFHSA-N 0 0 195.218 0.632 40 0 ACABRN COC(=O)[C@@H](N)CSCSC 31947826 168108307 /nfs/dbraw/zinc/10/83/07/168108307.db2.gz STLCDFOOYSQECA-YFKPBYRVSA-N 0 0 195.309 0.540 40 0 ACABRN COC(=O)[C@@H](C)n1cc(N)cn1 43628388 168108670 /nfs/dbraw/zinc/10/86/70/168108670.db2.gz LUVSYYUWHMOOOT-RXMQYKEDSA-N 0 0 169.184 0.199 40 0 ACABRN COC(=O)[C@@H]1CCC(=O)N(C)C1 218288531 168108836 /nfs/dbraw/zinc/10/88/36/168108836.db2.gz BUQFLKAWOTXCPX-ZCFIWIBFSA-N 0 0 171.196 0.028 40 0 ACABRN COC(=O)[C@@H](OC)C(C)C 22123402 168109046 /nfs/dbraw/zinc/10/90/46/168109046.db2.gz SKLJCKZESWZYFG-LURJTMIESA-N 0 0 146.186 0.830 40 0 ACABRN COC(=O)[C@@H]1C=CC[C@H](C(=O)OC)C1 1669147 168109217 /nfs/dbraw/zinc/10/92/17/168109217.db2.gz FMEGVOCGASPFSX-SFYZADRCSA-N 0 0 198.218 0.915 40 0 ACABRN COC(=O)[C@@H]1C=C[C@@H](NC(C)=O)C1 8655922 168109235 /nfs/dbraw/zinc/10/92/35/168109235.db2.gz NEJBWENICROWTO-HTQZYQBOSA-N 0 0 183.207 0.240 40 0 in-vitro ACABRN COC(=O)[C@@H](O)[C@H]1CCCCC1=O 38312531 168109381 /nfs/dbraw/zinc/10/93/81/168109381.db2.gz LUCPXGZDATXHHD-XPUUQOCRSA-N 0 0 186.207 0.280 40 0 ACABRN COC(=O)[C@@H]1C=C[C@H](NC(C)=O)C1 5712950 168109418 /nfs/dbraw/zinc/10/94/18/168109418.db2.gz NEJBWENICROWTO-SFYZADRCSA-N 0 0 183.207 0.240 40 0 in-vitro ACABRN COC(=O)c1c2[nH]cccc-2[nH]c1=O 100853675 168109518 /nfs/dbraw/zinc/10/95/18/168109518.db2.gz PVSMCLKUEUJZQS-LURJTMIESA-N 0 0 192.174 0.290 40 0 ACABRN COC(=O)[C@@H](O)[C@@H]1CCCCC1=O 38312527 168109529 /nfs/dbraw/zinc/10/95/29/168109529.db2.gz LUCPXGZDATXHHD-SVRRBLITSA-N 0 0 186.207 0.280 40 0 ACABRN COC(=O)[C@@H]1C=CC[C@@H](C(=O)OC)C1 5046493 168109588 /nfs/dbraw/zinc/10/95/88/168109588.db2.gz FMEGVOCGASPFSX-HTQZYQBOSA-N 0 0 198.218 0.915 40 0 ACABRN COC(=O)[C@@H]1C=C[C@H](CO)C1 79036522 168109592 /nfs/dbraw/zinc/10/95/92/168109592.db2.gz VBQMHKQWJRMQIP-NKWVEPMBSA-N 0 0 156.181 0.344 40 0 ACABRN COC(=O)[C@@H]1CCC(=O)N(C2CC2)C1 218289244 168109688 /nfs/dbraw/zinc/10/96/88/168109688.db2.gz QFVIQZDSEQICHA-SSDOTTSWSA-N 0 0 197.234 0.560 40 0 ACABRN COC(=O)[C@@H](O)c1ccco1 5700983 168109728 /nfs/dbraw/zinc/10/97/28/168109728.db2.gz AOCNXXRNLGYQJO-LURJTMIESA-N 0 0 156.137 0.486 40 0 ACABRN COC(=O)[C@@H]1CC2(CC2)CN1 97463437 168109766 /nfs/dbraw/zinc/10/97/66/168109766.db2.gz FOLZIMOUVNPNOZ-LURJTMIESA-N 0 0 155.197 0.302 40 0 ACABRN COC(=O)[C@@H]1C(=O)[C@H]2CCN1C[C@@H]2C 257197750 168109876 /nfs/dbraw/zinc/10/98/76/168109876.db2.gz IKIWWXKIIVIYBS-FXQIFTODSA-N 0 0 197.234 0.069 40 0 ACABRN COC(=O)[C@@H]1C(=O)[C@H]2CCN1C[C@H]2C 257197749 168109913 /nfs/dbraw/zinc/10/99/13/168109913.db2.gz IKIWWXKIIVIYBS-CSMHCCOUSA-N 0 0 197.234 0.069 40 0 ACABRN COC(=O)[C@@H]1CCC(=O)N(C(C)C)C1 218288836 168110093 /nfs/dbraw/zinc/11/00/93/168110093.db2.gz OJJSUSSGWMDSMJ-MRVPVSSYSA-N 0 0 199.250 0.806 40 0 ACABRN COC(=O)[C@@H](O)c1cccs1 34122929 168110217 /nfs/dbraw/zinc/11/02/17/168110217.db2.gz JVILUIPLJQOKFK-LURJTMIESA-N 0 0 172.205 0.955 40 0 ACABRN COC(=O)[C@@H](O)c1ccc(OC)cc1 32161153 168110229 /nfs/dbraw/zinc/11/02/29/168110229.db2.gz RXVKSXZEZOODTF-VIFPVBQESA-N 0 0 196.202 0.902 40 0 ACABRN COC(=O)[C@@H]1C(C)[C@H]1C(=O)OC 164045 168110354 /nfs/dbraw/zinc/11/03/54/168110354.db2.gz RXDPFIPAMAIMFJ-PHDIDXHHSA-N 0 0 172.180 0.215 40 0 ACABRN COC(=O)[C@@H]1CCCCN1C(C)=O 34213634 168110805 /nfs/dbraw/zinc/11/08/05/168110805.db2.gz IDJFVBXPQZUPDR-QMMMGPOBSA-N 0 0 185.223 0.560 40 0 ACABRN COC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2 39194120 168111222 /nfs/dbraw/zinc/11/12/22/168111222.db2.gz XHNOTHJTHRGVSI-DSYKOEDSSA-N 0 0 168.192 0.775 40 0 in-vitro ACABRN COC(=O)[C@@H]1C[C@@H](C)O1 104842559 168111262 /nfs/dbraw/zinc/11/12/62/168111262.db2.gz RAZMZZIJJUZYCG-UHNVWZDZSA-N 0 0 130.143 0.337 40 0 ACABRN COC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1 32915223 168111321 /nfs/dbraw/zinc/11/13/21/168111321.db2.gz FCOMFAAEZRWCKY-POYBYMJQSA-N 0 0 187.239 0.520 40 0 ACABRN COC(=O)[C@H]1C[C@@H](CO)C1 100055361 168111353 /nfs/dbraw/zinc/11/13/53/168111353.db2.gz LQUXXSRNBCFGDV-IZLXSQMJSA-N 0 0 144.170 0.178 40 0 ACABRN COC(=O)C1=C(O)C[C@@H](C)C1 26895530 168111448 /nfs/dbraw/zinc/11/14/48/168111448.db2.gz PMNNPLSKWIHMAT-NTSWFWBYSA-N 0 0 156.181 0.775 40 0 ACABRN COC(=O)[C@@H]1C[C@@H](C)C1(OC)OC 1585171 168111540 /nfs/dbraw/zinc/11/15/40/168111540.db2.gz BXIKLYHPKXOHRI-RQJHMYQMSA-N 0 0 188.223 0.805 40 0 ACABRN COC(=O)[C@@H]1CO[C@@H](C(C)(C)C)N1 32915219 168111544 /nfs/dbraw/zinc/11/15/44/168111544.db2.gz FCOMFAAEZRWCKY-XPUUQOCRSA-N 0 0 187.239 0.520 40 0 ACABRN COC(=O)C1=C(O)C[C@H](C)C1 26895524 168111793 /nfs/dbraw/zinc/11/17/93/168111793.db2.gz PMNNPLSKWIHMAT-PHDIDXHHSA-N 0 0 156.181 0.775 40 0 ACABRN COC(=O)[C@@H]1C[C@H](C)C1(OC)OC 1585170 168111851 /nfs/dbraw/zinc/11/18/51/168111851.db2.gz BXIKLYHPKXOHRI-BQBZGAKWSA-N 0 0 188.223 0.805 40 0 ACABRN COC(=O)[C@@H]1C[C@@]1(C)C(=O)OC 160359 168111863 /nfs/dbraw/zinc/11/18/63/168111863.db2.gz NDRULFBEMISCLM-YLWLKBPMSA-N 0 0 172.180 0.359 40 0 ACABRN COC(=O)[C@H]1C[C@@H](CO)C1 247832857 168111868 /nfs/dbraw/zinc/11/18/68/168111868.db2.gz LQUXXSRNBCFGDV-OLQVQODUSA-N 0 0 144.170 0.178 40 0 ACABRN COC(=O)[C@@H]1C[C@@]1(Cl)OC 1571541 168111905 /nfs/dbraw/zinc/11/19/05/168111905.db2.gz DUXBZAFTZOOLAN-UJURSFKZSA-N 0 0 164.588 0.761 40 0 ACABRN COC(=O)[C@@H]1C[C@H](OC)O[C@@H]1OC 116553816 168111987 /nfs/dbraw/zinc/11/19/87/168111987.db2.gz KOTZIJSZRBWTCM-BBVRLYRLSA-N 0 0 190.195 0.141 40 0 ACABRN COC(=O)[C@@H]1C[C@H]1c1c[nH]cn1 225756132 168112004 /nfs/dbraw/zinc/11/20/04/168112004.db2.gz WCDZMUGDPXWHCG-PHDIDXHHSA-N 0 0 166.180 0.686 40 0 ACABRN COC(=O)[C@@H]1CSC[C@H](C)N1 39318562 168112011 /nfs/dbraw/zinc/11/20/11/168112011.db2.gz DJIRIALYBGHFSB-WDSKDSINSA-N 0 0 175.253 0.253 40 0 ACABRN COC(=O)[C@@H]1CSC[C@@H](C)N1 39318561 168112161 /nfs/dbraw/zinc/11/21/61/168112161.db2.gz DJIRIALYBGHFSB-RITPCOANSA-N 0 0 175.253 0.253 40 0 ACABRN COC(=O)[C@@H]1C[C@H](C)O1 104842564 168112431 /nfs/dbraw/zinc/11/24/31/168112431.db2.gz RAZMZZIJJUZYCG-WHFBIAKZSA-N 0 0 130.143 0.337 40 0 ACABRN COC(=O)[C@@H]1CSC(C)=N1 5767790 168112434 /nfs/dbraw/zinc/11/24/34/168112434.db2.gz GRNYICVXEZMNSA-YFKPBYRVSA-N 0 0 159.210 0.693 40 0 ACABRN COC(=O)[C@@H]1C[C@@H]2CC(=O)N[C@H]1C2 217617319 168112624 /nfs/dbraw/zinc/11/26/24/168112624.db2.gz VSBISYKRJJGXGA-XVMARJQXSA-N 0 0 183.207 0.074 40 0 ACABRN COC(=O)[C@@H]1C[C@@H](OC)O[C@@H]1OC 116553814 168112649 /nfs/dbraw/zinc/11/26/49/168112649.db2.gz KOTZIJSZRBWTCM-HAFWLYHUSA-N 0 0 190.195 0.141 40 0 ACABRN COC(=O)[C@@H]1[C@@H]2CCCC[C@H]1C(=O)O2 5029941 168113369 /nfs/dbraw/zinc/11/33/69/168113369.db2.gz QNGYNLNQBVPUBQ-CSMHCCOUSA-N 0 0 198.218 0.891 40 0 ACABRN COC(=O)[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 165217746 168113468 /nfs/dbraw/zinc/11/34/68/168113468.db2.gz VHNIZIZEEWIZLK-FKSUSPILSA-N 0 0 170.208 0.566 40 0 ACABRN COC(=O)[C@@H]1[C@H]2CC[C@@H]1C(=O)C2 196551100 168113494 /nfs/dbraw/zinc/11/34/94/168113494.db2.gz KXQJZHQSNZGYQM-SHYZEUOFSA-N 0 0 168.192 0.775 40 0 ACABRN COC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 39087421 168113561 /nfs/dbraw/zinc/11/35/61/168113561.db2.gz GXZWDGVVQCYWMR-JKUQZMGJSA-N 0 0 142.154 0.194 40 0 ACABRN COC(=O)[C@@H]1NCCC[C@H]1C 147889663 168113591 /nfs/dbraw/zinc/11/35/91/168113591.db2.gz XLUMYCGNCPXPIY-RNFRBKRXSA-N 0 0 157.213 0.548 40 0 ACABRN COC(=O)[C@@H]1C[C@H]2C[C@@H](O)[C@@H]1C2 118096583 168113660 /nfs/dbraw/zinc/11/36/60/168113660.db2.gz QSRVENCBHBYUQC-LXGUWJNJSA-N 0 0 170.208 0.566 40 0 ACABRN COC(=O)[C@@H]1C[C@]1(Cl)OC 1571543 168113856 /nfs/dbraw/zinc/11/38/56/168113856.db2.gz DUXBZAFTZOOLAN-NJGYIYPDSA-N 0 0 164.588 0.761 40 0 ACABRN COC(=O)[C@@H]1C[C@]1(C)C(=O)OC 160360 168113858 /nfs/dbraw/zinc/11/38/58/168113858.db2.gz NDRULFBEMISCLM-XNCJUZBTSA-N 0 0 172.180 0.359 40 0 ACABRN COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 215965250 168113868 /nfs/dbraw/zinc/11/38/68/168113868.db2.gz XHNOTHJTHRGVSI-RRKCRQDMSA-N 0 0 168.192 0.775 40 0 ACABRN COC(=O)[C@@H]1Cc2c[nH]nc2C1 217918121 168113955 /nfs/dbraw/zinc/11/39/55/168113955.db2.gz HNHHQCSMWFPQSN-RXMQYKEDSA-N 0 0 166.180 0.298 40 0 ACABRN COC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 5218049 168114005 /nfs/dbraw/zinc/11/40/05/168114005.db2.gz UYMKMUZNHJKUQB-QYNIQEEDSA-N 0 0 156.181 0.727 40 0 ACABRN COC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C 95079897 168114020 /nfs/dbraw/zinc/11/40/20/168114020.db2.gz KCIDWDVSBWPHLH-FSDSQADBSA-N 0 0 169.224 0.403 40 0 ACABRN COC(=O)[C@@H]1NCCn2cc(C)nc21 217728088 168114152 /nfs/dbraw/zinc/11/41/52/168114152.db2.gz NDSAJOOMSJWOKS-SSDOTTSWSA-N 0 0 195.222 0.009 40 0 ACABRN COC(=O)[C@@H]1NCCC[C@@H]1C 147889272 168114463 /nfs/dbraw/zinc/11/44/63/168114463.db2.gz XLUMYCGNCPXPIY-NKWVEPMBSA-N 0 0 157.213 0.548 40 0 ACABRN COC(=O)[C@@H]1Cc2nc(N)sc2C1 217900735 168114566 /nfs/dbraw/zinc/11/45/66/168114566.db2.gz WMJDIINUHXPDMK-SCSAIBSYSA-N 0 0 198.247 0.613 40 0 ACABRN COC(=O)[C@@]1(C)CC[C@H](C)C(=O)O1 1681478 168114877 /nfs/dbraw/zinc/11/48/77/168114877.db2.gz NHAQTKQIRLGWEQ-IMTBSYHQSA-N 0 0 186.207 0.891 40 0 ACABRN COC(=O)[C@@]1(C)CC[C@@H](O)C1 202046475 168115194 /nfs/dbraw/zinc/11/51/94/168115194.db2.gz XVJANIDHZGJFDQ-SVRRBLITSA-N 0 0 158.197 0.711 40 0 ACABRN COC(=O)[C@@]1(OC)CC[C@H](OC)O1 38654864 168115279 /nfs/dbraw/zinc/11/52/79/168115279.db2.gz YUDUYCUJCQMCCJ-HTRCEHHLSA-N 0 0 190.195 0.285 40 0 in-vitro ACABRN COC(=O)[C@@](C)(OC)SC 6482051 168115476 /nfs/dbraw/zinc/11/54/76/168115476.db2.gz LHOYFSISQKYEHS-LURJTMIESA-N 0 0 164.226 0.885 40 0 ACABRN COC(=O)[C@@]1(O)CCSC1 50974855 168115532 /nfs/dbraw/zinc/11/55/32/168115532.db2.gz KHMKIZOOAXYORP-ZCFIWIBFSA-N 0 0 162.210 0.027 40 0 ACABRN COC(=O)[C@@]1(C)CC[C@@H](C)C(=O)O1 1681479 168115579 /nfs/dbraw/zinc/11/55/79/168115579.db2.gz NHAQTKQIRLGWEQ-HZGVNTEJSA-N 0 0 186.207 0.891 40 0 ACABRN COC(=O)[C@@]1(N)C[C@@H]1C(F)(F)F 43642236 168115625 /nfs/dbraw/zinc/11/56/25/168115625.db2.gz YCXQXNNGBFIGHN-WVZVXSGGSA-N 0 0 183.129 0.439 40 0 ACABRN COC(=O)[C@@]1(N)C[C@@H]1C(C)C 210182038 168115700 /nfs/dbraw/zinc/11/57/00/168115700.db2.gz WUSFTPRVCOZISP-HTRCEHHLSA-N 0 0 157.213 0.533 40 0 ACABRN COC(=O)[C@@]1(C)CC[C@H](O)C1 149295525 168115770 /nfs/dbraw/zinc/11/57/70/168115770.db2.gz XVJANIDHZGJFDQ-XPUUQOCRSA-N 0 0 158.197 0.711 40 0 ACABRN COC(=O)[C@@]1(N)CCc2ccccc21 34195873 168115785 /nfs/dbraw/zinc/11/57/85/168115785.db2.gz LMEYOVHVNJPYHW-LLVKDONJSA-N 0 0 191.230 0.960 40 0 ACABRN COC(=O)[C@@]1(C)CCC(=O)C1 32215256 168115880 /nfs/dbraw/zinc/11/58/80/168115880.db2.gz RXEOOQFWZVQHTR-QMMMGPOBSA-N 0 0 156.181 0.919 40 0 ACABRN COC(=O)[C@@]1(N)CC1(C)C 84325751 168115899 /nfs/dbraw/zinc/11/58/99/168115899.db2.gz GQIMUGKTLQYUKA-ZETCQYMHSA-N 0 0 143.186 0.287 40 0 ACABRN COC(=O)[C@@]1(N)CC12CCCC2 39058745 168115984 /nfs/dbraw/zinc/11/59/84/168115984.db2.gz JBDCSYPSAMOEKX-VIFPVBQESA-N 0 0 169.224 0.821 40 0 ACABRN COC(=O)[C@H](C)C(C(C)=O)C(C)=O 26544774 168116103 /nfs/dbraw/zinc/11/61/03/168116103.db2.gz PCVBQDLFGVKDNJ-RXMQYKEDSA-N 0 0 186.207 0.590 40 0 ACABRN COC(=O)[C@@]1(N)CC12CCC2 39135466 168116130 /nfs/dbraw/zinc/11/61/30/168116130.db2.gz FVOGRNQYJSGESU-QMMMGPOBSA-N 0 0 155.197 0.431 40 0 ACABRN COC(=O)[C@@]1(OC)CC[C@@H](OC)O1 38654860 168116212 /nfs/dbraw/zinc/11/62/12/168116212.db2.gz YUDUYCUJCQMCCJ-POYBYMJQSA-N 0 0 190.195 0.285 40 0 in-vitro ACABRN COC(=O)[C@@]1(C)C[C@@]1(C)C(=O)OC 39336410 168116281 /nfs/dbraw/zinc/11/62/81/168116281.db2.gz OALVQGVETNDHAP-DTORHVGOSA-N 0 0 186.207 0.749 40 0 ACABRN COC(=O)[C@H](C)N(C)C 22122920 168116626 /nfs/dbraw/zinc/11/66/26/168116626.db2.gz YQALCVILRBWLNX-YFKPBYRVSA-N 0 0 131.175 0.110 40 0 ACABRN COC(=O)[C@H](C)NC[C@H]1CCCO1 22123036 168117123 /nfs/dbraw/zinc/11/71/23/168117123.db2.gz DEISGJZWVOGAGZ-JGVFFNPUSA-N 0 0 187.239 0.317 40 0 ACABRN COC(=O)[C@H](C)NCc1ccco1 22123044 168118054 /nfs/dbraw/zinc/11/80/54/168118054.db2.gz BNXMIGJLWBMNHT-ZETCQYMHSA-N 0 0 183.207 0.931 40 0 ACABRN COC(=O)[C@H](C)NC[C@@H]1CCCO1 22123029 168118124 /nfs/dbraw/zinc/11/81/24/168118124.db2.gz DEISGJZWVOGAGZ-YUMQZZPRSA-N 0 0 187.239 0.317 40 0 ACABRN COC(=O)[C@H](C)n1ccc(N)n1 43628424 168118247 /nfs/dbraw/zinc/11/82/47/168118247.db2.gz FNJZBNBQRISJPR-YFKPBYRVSA-N 0 0 169.184 0.199 40 0 ACABRN COC(=O)[C@H](C)n1cccn1 39057751 168118543 /nfs/dbraw/zinc/11/85/43/168118543.db2.gz VHMXKYNLPIQAGJ-LURJTMIESA-N 0 0 154.169 0.617 40 0 ACABRN COC(=O)[C@H](N)C(=O)C1CCCCC1 59184607 168118580 /nfs/dbraw/zinc/11/85/80/168118580.db2.gz QUCVSLWSGANQOQ-MRVPVSSYSA-N 0 0 199.250 0.636 40 0 ACABRN COC(=O)[C@H](N)CSCSC 31947828 168118627 /nfs/dbraw/zinc/11/86/27/168118627.db2.gz STLCDFOOYSQECA-RXMQYKEDSA-N 0 0 195.309 0.540 40 0 ACABRN COC(=O)[C@H](C)n1cc(N)cn1 43628386 168118740 /nfs/dbraw/zinc/11/87/40/168118740.db2.gz LUVSYYUWHMOOOT-YFKPBYRVSA-N 0 0 169.184 0.199 40 0 ACABRN COC(=O)[C@H](CO)n1cccc1 226032101 168118816 /nfs/dbraw/zinc/11/88/16/168118816.db2.gz OIPXAMLFTNJIOA-ZETCQYMHSA-N 0 0 169.180 0.195 40 0 ACABRN COC(=O)[C@H](F)C(OC)OC 95611783 168118906 /nfs/dbraw/zinc/11/89/06/168118906.db2.gz AYPFYXOOTLANGP-BYPYZUCNSA-N 0 0 166.148 0.116 40 0 ACABRN COC(=O)[C@H](N)C12CC(F)(C1)C2 258833813 168118996 /nfs/dbraw/zinc/11/89/96/168118996.db2.gz LZLLNTPWKQSELP-JADALISFSA-N 0 0 173.187 0.379 40 0 ACABRN COC(=O)[C@H](CO)Nc1ccccc1 1610107 168119015 /nfs/dbraw/zinc/11/90/15/168119015.db2.gz IOCACIPHKLRGID-VIFPVBQESA-N 0 0 195.218 0.632 40 0 ACABRN COC(=O)[C@H](N)Cc1nccs1 44327695 168119020 /nfs/dbraw/zinc/11/90/20/168119020.db2.gz WAUXFATTYFOAHS-RXMQYKEDSA-N 0 0 186.236 0.186 40 0 ACABRN COC(=O)[C@H](F)C(C)=O 100218283 168119040 /nfs/dbraw/zinc/11/90/40/168119040.db2.gz FXZAMEPLYGXHJI-SCSAIBSYSA-N 0 0 134.106 0.087 40 0 ACABRN COC(=O)[C@H](N)CCOC(C)C 62544427 168119109 /nfs/dbraw/zinc/11/91/09/168119109.db2.gz WGUUMOLIOYHOJK-SSDOTTSWSA-N 0 0 175.228 0.302 40 0 ACABRN COC(=O)[C@H](N)Cc1cncs1 44329098 168119161 /nfs/dbraw/zinc/11/91/61/168119161.db2.gz GZQDISOEIGTEIY-ZCFIWIBFSA-N 0 0 186.236 0.186 40 0 ACABRN COC(=O)[C@H](C)[C@H](O)C(C)C 39224700 168119265 /nfs/dbraw/zinc/11/92/65/168119265.db2.gz MXWOUIHOPZWBDL-RNFRBKRXSA-N 0 0 160.213 0.812 40 0 ACABRN COC(=O)[C@H](N)Cn1nc(C)cc1C 45433533 168119407 /nfs/dbraw/zinc/11/94/07/168119407.db2.gz JAMBHJDNRBBRNU-MRVPVSSYSA-N 0 0 197.238 0.000 40 0 ACABRN COC(=O)[C@H](C)n1nc(C)c(N)c1C 43628393 168119712 /nfs/dbraw/zinc/11/97/12/168119712.db2.gz GEKJOTHUBJQXPQ-ZETCQYMHSA-N 0 0 197.238 0.816 40 0 ACABRN COC(=O)[C@H](O)c1ccco1 5700954 168120067 /nfs/dbraw/zinc/12/00/67/168120067.db2.gz AOCNXXRNLGYQJO-ZCFIWIBFSA-N 0 0 156.137 0.486 40 0 ACABRN COC(=O)[C@H]1C(=O)[C@H]2C=C[C@]1(C)O2 68603734 168120277 /nfs/dbraw/zinc/12/02/77/168120277.db2.gz QYSBLDMBACXAQP-KCRUCZTKSA-N 0 0 182.175 0.072 40 0 ACABRN COC(=O)[C@H]1C=C[C@@H](NC(C)=O)C1 1617776 168120352 /nfs/dbraw/zinc/12/03/52/168120352.db2.gz NEJBWENICROWTO-JGVFFNPUSA-N 0 0 183.207 0.240 40 0 in-vitro ACABRN COC(=O)[C@H]1CC=C[C@H](C(=O)OC)C1 5046492 168120453 /nfs/dbraw/zinc/12/04/53/168120453.db2.gz FMEGVOCGASPFSX-YUMQZZPRSA-N 0 0 198.218 0.915 40 0 ACABRN COC(=O)[C@H]1C=C[C@H](NC(C)=O)C1 8655923 168120620 /nfs/dbraw/zinc/12/06/20/168120620.db2.gz NEJBWENICROWTO-YUMQZZPRSA-N 0 0 183.207 0.240 40 0 in-vitro ACABRN COC(=O)[C@H]1C(=O)[C@H]2CCN1C[C@@H]2C 257197748 168120623 /nfs/dbraw/zinc/12/06/23/168120623.db2.gz IKIWWXKIIVIYBS-BIIVOSGPSA-N 0 0 197.234 0.069 40 0 ACABRN COC(=O)[C@H]1C=C[C@H](CO)C1 79036512 168120650 /nfs/dbraw/zinc/12/06/50/168120650.db2.gz VBQMHKQWJRMQIP-BQBZGAKWSA-N 0 0 156.181 0.344 40 0 ACABRN COC(=O)[C@H](O)c1cccs1 34122928 168120668 /nfs/dbraw/zinc/12/06/68/168120668.db2.gz JVILUIPLJQOKFK-ZCFIWIBFSA-N 0 0 172.205 0.955 40 0 ACABRN COC(=O)[C@H]1C(=O)[C@@H]2C=C[C@@]1(C)O2 68603742 168120677 /nfs/dbraw/zinc/12/06/77/168120677.db2.gz QYSBLDMBACXAQP-CCGCGBOQSA-N 0 0 182.175 0.072 40 0 ACABRN COC(=O)[C@H]1C(C)[C@H]1C(=O)OC 18213236 168120684 /nfs/dbraw/zinc/12/06/84/168120684.db2.gz RXDPFIPAMAIMFJ-GOHHTPAQSA-N 0 0 172.180 0.215 40 0 ACABRN COC(=O)[C@H](OC)C(C)C 22123406 168120707 /nfs/dbraw/zinc/12/07/07/168120707.db2.gz SKLJCKZESWZYFG-ZCFIWIBFSA-N 0 0 146.186 0.830 40 0 ACABRN COC(=O)[C@H]1C(=O)[C@H]2CCN1C[C@H]2C 257197751 168120802 /nfs/dbraw/zinc/12/08/02/168120802.db2.gz IKIWWXKIIVIYBS-GJMOJQLCSA-N 0 0 197.234 0.069 40 0 ACABRN COC(=O)[C@H](O)[C@H]1CCCCC1=O 38312529 168120827 /nfs/dbraw/zinc/12/08/27/168120827.db2.gz LUCPXGZDATXHHD-POYBYMJQSA-N 0 0 186.207 0.280 40 0 ACABRN COC(=O)[C@H]1CCC(=O)N(C)C1 218288602 168121036 /nfs/dbraw/zinc/12/10/36/168121036.db2.gz BUQFLKAWOTXCPX-LURJTMIESA-N 0 0 171.196 0.028 40 0 ACABRN COC(=O)[C@H](N)c1ccco1 22013462 168121081 /nfs/dbraw/zinc/12/10/81/168121081.db2.gz FEHASYZONKCPOM-ZCFIWIBFSA-N 0 0 155.153 0.452 40 0 ACABRN COC(=O)[C@H]1CCC(=O)N(C2CC2)C1 218289288 168121147 /nfs/dbraw/zinc/12/11/47/168121147.db2.gz QFVIQZDSEQICHA-ZETCQYMHSA-N 0 0 197.234 0.560 40 0 ACABRN COC(=O)[C@H]1C(C)[C@@H]1C(=O)OC 164046 168121200 /nfs/dbraw/zinc/12/12/00/168121200.db2.gz RXDPFIPAMAIMFJ-WDSKDSINSA-N 0 0 172.180 0.215 40 0 ACABRN COC(=O)c1c2[nH]cccc-2[nH]c1=O 72233907 168121282 /nfs/dbraw/zinc/12/12/82/168121282.db2.gz PVSMCLKUEUJZQS-ZCFIWIBFSA-N 0 0 192.174 0.290 40 0 ACABRN COC(=O)[C@H]1CCC(=O)N(C(C)C)C1 218288890 168121412 /nfs/dbraw/zinc/12/14/12/168121412.db2.gz OJJSUSSGWMDSMJ-QMMMGPOBSA-N 0 0 199.250 0.806 40 0 ACABRN COC(=O)[C@H]1C=CC[C@@H](C(=O)OC)C1 1669150 168121442 /nfs/dbraw/zinc/12/14/42/168121442.db2.gz FMEGVOCGASPFSX-JGVFFNPUSA-N 0 0 198.218 0.915 40 0 ACABRN COC(=O)[C@H](O)[C@@H]1CCCCC1=O 38312525 168121570 /nfs/dbraw/zinc/12/15/70/168121570.db2.gz LUCPXGZDATXHHD-HTRCEHHLSA-N 0 0 186.207 0.280 40 0 ACABRN COC(=O)[C@H]1CCCCN1C(C)=O 34213633 168121903 /nfs/dbraw/zinc/12/19/03/168121903.db2.gz IDJFVBXPQZUPDR-MRVPVSSYSA-N 0 0 185.223 0.560 40 0 ACABRN COC(=O)[C@H]1C[C@H]1c1c[nH]cn1 225756154 168122166 /nfs/dbraw/zinc/12/21/66/168122166.db2.gz WCDZMUGDPXWHCG-RITPCOANSA-N 0 0 166.180 0.686 40 0 ACABRN COC(=O)C1=C(O)C[C@@H](C)C1 26895533 168122186 /nfs/dbraw/zinc/12/21/86/168122186.db2.gz PMNNPLSKWIHMAT-WDSKDSINSA-N 0 0 156.181 0.775 40 0 ACABRN COC(=O)[C@H]1C[C@H](O)[C@@H](F)C1 118834175 168122242 /nfs/dbraw/zinc/12/22/42/168122242.db2.gz RCABWLOYEULSPO-SRQIZXRXSA-N 0 0 162.160 0.268 40 0 ACABRN COC(=O)[C@H]1C[C@@H]1c1c[nH]cn1 225756106 168122271 /nfs/dbraw/zinc/12/22/71/168122271.db2.gz WCDZMUGDPXWHCG-WDSKDSINSA-N 0 0 166.180 0.686 40 0 ACABRN COC(=O)[C@H]1C[C@]1(C)C(=O)OC 160364 168122432 /nfs/dbraw/zinc/12/24/32/168122432.db2.gz NDRULFBEMISCLM-XRGYYRRGSA-N 0 0 172.180 0.359 40 0 ACABRN COC(=O)[C@H]1C[C@H](OC)O[C@@H]1OC 116553812 168122436 /nfs/dbraw/zinc/12/24/36/168122436.db2.gz KOTZIJSZRBWTCM-JKMUOGBPSA-N 0 0 190.195 0.141 40 0 ACABRN COC(=O)[C@H]1C[C@@]1(Cl)OC 1571540 168122452 /nfs/dbraw/zinc/12/24/52/168122452.db2.gz DUXBZAFTZOOLAN-INEUFUBQSA-N 0 0 164.588 0.761 40 0 ACABRN COC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 215965299 168122460 /nfs/dbraw/zinc/12/24/60/168122460.db2.gz XHNOTHJTHRGVSI-XVMARJQXSA-N 0 0 168.192 0.775 40 0 ACABRN COC(=O)[C@H]1C[C@@H](C)O1 104842552 168122503 /nfs/dbraw/zinc/12/25/03/168122503.db2.gz RAZMZZIJJUZYCG-RFZPGFLSSA-N 0 0 130.143 0.337 40 0 ACABRN COC(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2 39194121 168122577 /nfs/dbraw/zinc/12/25/77/168122577.db2.gz XHNOTHJTHRGVSI-VQVTYTSYSA-N 0 0 168.192 0.775 40 0 ACABRN COC(=O)[C@H]1CSC(C)=N1 5767797 168122591 /nfs/dbraw/zinc/12/25/91/168122591.db2.gz GRNYICVXEZMNSA-RXMQYKEDSA-N 0 0 159.210 0.693 40 0 ACABRN COC(=O)[C@H]1Cc2c[nH]nc2C1 217918190 168122622 /nfs/dbraw/zinc/12/26/22/168122622.db2.gz HNHHQCSMWFPQSN-YFKPBYRVSA-N 0 0 166.180 0.298 40 0 ACABRN COC(=O)[C@H]1C[C@@H]1CCO 79064283 168122672 /nfs/dbraw/zinc/12/26/72/168122672.db2.gz MQNJPIDNFCSASL-WDSKDSINSA-N 0 0 144.170 0.178 40 0 ACABRN COC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2 4277030 168122720 /nfs/dbraw/zinc/12/27/20/168122720.db2.gz HFIRAHKXIVJIBZ-XGEHTFHBSA-N 0 0 184.235 0.957 40 0 ACABRN COC(=O)[C@H]1Cc2nc(N)sc2C1 217900665 168122762 /nfs/dbraw/zinc/12/27/62/168122762.db2.gz WMJDIINUHXPDMK-BYPYZUCNSA-N 0 0 198.247 0.613 40 0 ACABRN COC(=O)[C@H]1C[C@H](C)O1 104842556 168122837 /nfs/dbraw/zinc/12/28/37/168122837.db2.gz RAZMZZIJJUZYCG-CRCLSJGQSA-N 0 0 130.143 0.337 40 0 ACABRN COC(=O)[C@H]1C[C@H]2CC[C@@H]1O2 5218050 168122958 /nfs/dbraw/zinc/12/29/58/168122958.db2.gz UYMKMUZNHJKUQB-VQVTYTSYSA-N 0 0 156.181 0.727 40 0 ACABRN COC(=O)[C@H]1CSC[C@H](C)N1 39318560 168122964 /nfs/dbraw/zinc/12/29/64/168122964.db2.gz DJIRIALYBGHFSB-NTSWFWBYSA-N 0 0 175.253 0.253 40 0 ACABRN COC(=O)[C@H]1C[C@H]2C[C@@H](O)[C@@H]1C2 118096585 168122983 /nfs/dbraw/zinc/12/29/83/168122983.db2.gz QSRVENCBHBYUQC-FKSUSPILSA-N 0 0 170.208 0.566 40 0 ACABRN COC(=O)[C@H]1C[C@@H]2CC[C@H]1[C@@H](O)C2 4277031 168123043 /nfs/dbraw/zinc/12/30/43/168123043.db2.gz HFIRAHKXIVJIBZ-KZVJFYERSA-N 0 0 184.235 0.957 40 0 ACABRN COC(=O)[C@H]1C[C@@H](C)C1(OC)OC 1585173 168123083 /nfs/dbraw/zinc/12/30/83/168123083.db2.gz BXIKLYHPKXOHRI-RNFRBKRXSA-N 0 0 188.223 0.805 40 0 ACABRN COC(=O)[C@H]1C[C@@H](OC)O[C@@H]1OC 116553809 168123176 /nfs/dbraw/zinc/12/31/76/168123176.db2.gz KOTZIJSZRBWTCM-CHKWXVPMSA-N 0 0 190.195 0.141 40 0 ACABRN COC(=O)[C@H]1C[C@]1(Cl)OC 1571542 168123203 /nfs/dbraw/zinc/12/32/03/168123203.db2.gz DUXBZAFTZOOLAN-XINAWCOVSA-N 0 0 164.588 0.761 40 0 ACABRN COC(=O)[C@H]1C[C@@]1(C)C(=O)OC 160362 168123246 /nfs/dbraw/zinc/12/32/46/168123246.db2.gz NDRULFBEMISCLM-SVGQVSJJSA-N 0 0 172.180 0.359 40 0 ACABRN COC(=O)C1=C(O)C[C@H](C)C1 26895527 168123324 /nfs/dbraw/zinc/12/33/24/168123324.db2.gz PMNNPLSKWIHMAT-RITPCOANSA-N 0 0 156.181 0.775 40 0 ACABRN COC(=O)[C@H]1C[C@@H]2CC(=O)N[C@H]1C2 217617420 168123392 /nfs/dbraw/zinc/12/33/92/168123392.db2.gz VSBISYKRJJGXGA-ACZMJKKPSA-N 0 0 183.207 0.074 40 0 ACABRN COC(=O)[C@H]1CSC[C@@H](C)N1 39318559 168123509 /nfs/dbraw/zinc/12/35/09/168123509.db2.gz DJIRIALYBGHFSB-PHDIDXHHSA-N 0 0 175.253 0.253 40 0 ACABRN COC(=O)[C@H]1C[C@H](C)C1(OC)OC 1585172 168123522 /nfs/dbraw/zinc/12/35/22/168123522.db2.gz BXIKLYHPKXOHRI-NKWVEPMBSA-N 0 0 188.223 0.805 40 0 ACABRN COC(=O)[C@H]1[C@@H]2CCCC[C@H]1C(=O)O2 1709087 168123703 /nfs/dbraw/zinc/12/37/03/168123703.db2.gz QNGYNLNQBVPUBQ-GJMOJQLCSA-N 0 0 198.218 0.891 40 0 ACABRN COC(=O)[C@](C)(OC)SC 1591520 168123742 /nfs/dbraw/zinc/12/37/42/168123742.db2.gz LHOYFSISQKYEHS-ZCFIWIBFSA-N 0 0 164.226 0.885 40 0 ACABRN COC(=O)[C@H]1NCCn2cc(C)nc21 217728172 168123950 /nfs/dbraw/zinc/12/39/50/168123950.db2.gz NDSAJOOMSJWOKS-ZETCQYMHSA-N 0 0 195.222 0.009 40 0 ACABRN COC(=O)[C@H]1NC[C@@H]2[C@H]1C2(C)C 95079898 168124127 /nfs/dbraw/zinc/12/41/27/168124127.db2.gz KCIDWDVSBWPHLH-QYNIQEEDSA-N 0 0 169.224 0.403 40 0 ACABRN COC(=O)[C@H]1[C@H]2CC[C@@H]2[C@H]1C(=O)OC 45027735 168124164 /nfs/dbraw/zinc/12/41/64/168124164.db2.gz IRWZCJORYRHNJA-DKXJUACHSA-N 0 0 198.218 0.605 40 0 ACABRN COC(=O)[C@H]1[C@H]2C=C[C@H]2[C@@H]1C(=O)OC 45027730 168124199 /nfs/dbraw/zinc/12/41/99/168124199.db2.gz BHTZSGIDPNEUGW-YWIQKCBGSA-N 0 0 196.202 0.381 40 0 ACABRN COC(=O)[C@H]1[C@H]2CC[C@H]2[C@@H]1C(=O)OC 45027734 168124340 /nfs/dbraw/zinc/12/43/40/168124340.db2.gz IRWZCJORYRHNJA-YWIQKCBGSA-N 0 0 198.218 0.605 40 0 ACABRN COC(=O)[C@H]1[C@H](C)[C@H]1C(=O)OC 100664185 168124391 /nfs/dbraw/zinc/12/43/91/168124391.db2.gz RXDPFIPAMAIMFJ-STNDOWJSSA-N 0 0 172.180 0.215 40 0 ACABRN COC(=O)[C@H]1[C@H]2C=C[C@@H]2[C@@H]1C(=O)OC 45027732 168124521 /nfs/dbraw/zinc/12/45/21/168124521.db2.gz BHTZSGIDPNEUGW-XAMCCFCMSA-N 0 0 196.202 0.381 40 0 ACABRN COC(=O)[C@H]1[C@H]2C=C[C@@H]2[C@H]1C(=O)OC 45027731 168124610 /nfs/dbraw/zinc/12/46/10/168124610.db2.gz BHTZSGIDPNEUGW-DKXJUACHSA-N 0 0 196.202 0.381 40 0 ACABRN COC(=O)[C@H]1NCCC[C@@H]1C 147889476 168124622 /nfs/dbraw/zinc/12/46/22/168124622.db2.gz XLUMYCGNCPXPIY-BQBZGAKWSA-N 0 0 157.213 0.548 40 0 ACABRN COC(=O)[C@H]1[C@H]2CC[C@@H]1C(=O)C2 196551108 168124715 /nfs/dbraw/zinc/12/47/15/168124715.db2.gz KXQJZHQSNZGYQM-BBVRLYRLSA-N 0 0 168.192 0.775 40 0 ACABRN COC(=O)[C@H]1[C@H]2CC[C@@H]2[C@@H]1C(=O)OC 45027736 168124973 /nfs/dbraw/zinc/12/49/73/168124973.db2.gz IRWZCJORYRHNJA-XAMCCFCMSA-N 0 0 198.218 0.605 40 0 ACABRN COC(=O)[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 165217867 168125015 /nfs/dbraw/zinc/12/50/15/168125015.db2.gz VHNIZIZEEWIZLK-YWIQKCBGSA-N 0 0 170.208 0.566 40 0 ACABRN COC(=O)[C@]1(C)CCC(=O)C1 32215259 168125058 /nfs/dbraw/zinc/12/50/58/168125058.db2.gz RXEOOQFWZVQHTR-MRVPVSSYSA-N 0 0 156.181 0.919 40 0 ACABRN COC(=O)[C@]1(C)CC[C@H](C)C(=O)O1 1681480 168125182 /nfs/dbraw/zinc/12/51/82/168125182.db2.gz NHAQTKQIRLGWEQ-RCOVLWMOSA-N 0 0 186.207 0.891 40 0 ACABRN COC(=O)[C@]1(C)CC[C@@H](C)C(=O)O1 4720677 168125307 /nfs/dbraw/zinc/12/53/07/168125307.db2.gz NHAQTKQIRLGWEQ-MUWHJKNJSA-N 0 0 186.207 0.891 40 0 ACABRN COC(=O)[C@]1(N)CCc2ccccc21 34195871 168125331 /nfs/dbraw/zinc/12/53/31/168125331.db2.gz LMEYOVHVNJPYHW-NSHDSACASA-N 0 0 191.230 0.960 40 0 ACABRN COC(=O)[C@]1(N)CC12CCC2 39135465 168125344 /nfs/dbraw/zinc/12/53/44/168125344.db2.gz FVOGRNQYJSGESU-MRVPVSSYSA-N 0 0 155.197 0.431 40 0 ACABRN COC(=O)[C@]1(OC)CC[C@@H](OC)O1 38654867 168125443 /nfs/dbraw/zinc/12/54/43/168125443.db2.gz YUDUYCUJCQMCCJ-XPUUQOCRSA-N 0 0 190.195 0.285 40 0 in-vitro ACABRN COC(=O)[C@]1(C)CC[C@H](O)C1 149295732 168125494 /nfs/dbraw/zinc/12/54/94/168125494.db2.gz XVJANIDHZGJFDQ-POYBYMJQSA-N 0 0 158.197 0.711 40 0 ACABRN COC(=O)[C@]1(N)CC1(C)C 84325754 168125517 /nfs/dbraw/zinc/12/55/17/168125517.db2.gz GQIMUGKTLQYUKA-SSDOTTSWSA-N 0 0 143.186 0.287 40 0 ACABRN COC(=O)[C@]1(O)CCSC1 50974852 168125538 /nfs/dbraw/zinc/12/55/38/168125538.db2.gz KHMKIZOOAXYORP-LURJTMIESA-N 0 0 162.210 0.027 40 0 ACABRN COC(=O)[C@]1(N)C[C@@H]1C(C)C 39057949 168125641 /nfs/dbraw/zinc/12/56/41/168125641.db2.gz WUSFTPRVCOZISP-SVRRBLITSA-N 0 0 157.213 0.533 40 0 ACABRN COC(=O)[C@]1(C)CC[C@@H](O)C1 202046499 168125646 /nfs/dbraw/zinc/12/56/46/168125646.db2.gz XVJANIDHZGJFDQ-HTRCEHHLSA-N 0 0 158.197 0.711 40 0 ACABRN COC(=O)[C@]1(OC)CC[C@H](OC)O1 2554888 168125802 /nfs/dbraw/zinc/12/58/02/168125802.db2.gz YUDUYCUJCQMCCJ-SVRRBLITSA-N 0 0 190.195 0.285 40 0 in-vitro ACABRN COC(=O)[C@]1(N)CC12CCCC2 39058744 168125828 /nfs/dbraw/zinc/12/58/28/168125828.db2.gz JBDCSYPSAMOEKX-SECBINFHSA-N 0 0 169.224 0.821 40 0 ACABRN COC(=O)c1cc(C)c[nH]c1=O 75554986 168126194 /nfs/dbraw/zinc/12/61/94/168126194.db2.gz BPZYSEKARXIMMX-UHFFFAOYSA-N 0 0 167.164 0.470 40 0 ACABRN COC(=O)c1c(O)cc(OC)cc1O 1654250 168126237 /nfs/dbraw/zinc/12/62/37/168126237.db2.gz JSZHZLWKXWFJCG-UHFFFAOYSA-N 0 0 198.174 0.893 40 0 ACABRN COC(=O)c1c(O)c[nH]c1C 5023212 168126322 /nfs/dbraw/zinc/12/63/22/168126322.db2.gz IUGQOOPLYYESJT-UHFFFAOYSA-N 0 0 155.153 0.815 40 0 ACABRN COC(=O)c1c[n+]([O-])ccc1OC 1581714 168126437 /nfs/dbraw/zinc/12/64/37/168126437.db2.gz RGSKCQUFHPAMIE-UHFFFAOYSA-N 0 0 183.163 0.115 40 0 ACABRN COC(=O)c1c[nH]c(C=O)c1 26898241 168126754 /nfs/dbraw/zinc/12/67/54/168126754.db2.gz YXBYTBKDUXJEPP-UHFFFAOYSA-N 0 0 153.137 0.614 40 0 ACABRN COC(=O)c1cc(C)cc(=O)[nH]1 68675283 168126810 /nfs/dbraw/zinc/12/68/10/168126810.db2.gz NYUABOLLRLJEDP-UHFFFAOYSA-N 0 0 167.164 0.470 40 0 ACABRN COC(=O)c1c[nH]nc1Cl 259799121 168126915 /nfs/dbraw/zinc/12/69/15/168126915.db2.gz JRXOEEUOYWFKHF-UHFFFAOYSA-N 0 0 160.560 0.850 40 0 ACABRN COC(=O)c1c(N)cncc1OC 75575850 168127098 /nfs/dbraw/zinc/12/70/98/168127098.db2.gz HXVFZNRTQYCZQV-UHFFFAOYSA-N 0 0 182.179 0.459 40 0 in-vitro ACABRN COC(=O)c1c(OC)[nH]ccc1=O 44713439 168127103 /nfs/dbraw/zinc/12/71/03/168127103.db2.gz ULLSDTCWMVMWGT-UHFFFAOYSA-N 0 0 183.163 0.582 40 0 ACABRN COC(=O)c1cc(C)n2ncnc2n1 72207481 168127261 /nfs/dbraw/zinc/12/72/61/168127261.db2.gz JZYIYAXBEVYNTB-UHFFFAOYSA-N 0 0 192.178 0.219 40 0 ACABRN COC(=O)c1c[nH]c(C(=O)OC)c1C 39206190 168127438 /nfs/dbraw/zinc/12/74/38/168127438.db2.gz QUIWKVDFKYXEFF-UHFFFAOYSA-N 0 0 197.190 0.896 40 0 ACABRN COC(=O)c1cc(F)c[nH]c1=O 47202381 168127890 /nfs/dbraw/zinc/12/78/90/168127890.db2.gz HQKZCWTVJUJYQO-UHFFFAOYSA-N 0 0 171.127 0.301 40 0 ACABRN COC(=O)c1cc(N)cc(N)c1C 139677876 168127967 /nfs/dbraw/zinc/12/79/67/168127967.db2.gz NMWNWXDDKRCUCS-UHFFFAOYSA-N 0 0 180.207 0.946 40 0 ACABRN COC(=O)c1cc(OC)nc(C)n1 96524167 168127981 /nfs/dbraw/zinc/12/79/81/168127981.db2.gz PLYUIICLTQITBK-UHFFFAOYSA-N 0 0 182.179 0.580 40 0 ACABRN COC(=O)c1cc(=O)cc2[nH]ccn12 89202336 168128205 /nfs/dbraw/zinc/12/82/05/168128205.db2.gz NVFQXKCAYGLVOC-UHFFFAOYSA-N 0 0 192.174 0.827 40 0 ACABRN COC(=O)c1cc(C)nc(N(C)C)n1 62711042 168128413 /nfs/dbraw/zinc/12/84/13/168128413.db2.gz ITZGBIVNMWZEIV-UHFFFAOYSA-N 0 0 195.222 0.638 40 0 ACABRN COC(=O)c1cc(N)c(OC)c(N)c1 26508489 168128522 /nfs/dbraw/zinc/12/85/22/168128522.db2.gz UESVZFVINOARJB-UHFFFAOYSA-N 0 0 196.206 0.646 40 0 ACABRN COC(=O)c1cc(N)nc(N)c1 38350344 168128569 /nfs/dbraw/zinc/12/85/69/168128569.db2.gz ZTXQOPYHQAOGKZ-UHFFFAOYSA-N 0 0 167.168 0.033 40 0 ACABRN COC(=O)c1cc(N)c(N)c(F)c1N 90513248 168128586 /nfs/dbraw/zinc/12/85/86/168128586.db2.gz RADQVYGLIBGGAP-UHFFFAOYSA-N 0 0 199.185 0.359 40 0 ACABRN COC(=O)c1cc(N)sn1 66345497 168128604 /nfs/dbraw/zinc/12/86/04/168128604.db2.gz YRGYIZCDBMJMGM-UHFFFAOYSA-N 0 0 158.182 0.512 40 0 ACABRN COC(=O)c1cc(Cl)cc(=O)[nH]1 95761366 168128761 /nfs/dbraw/zinc/12/87/61/168128761.db2.gz FNUVFUDZZWXUBB-UHFFFAOYSA-N 0 0 187.582 0.815 40 0 ACABRN COC(=O)c1cc(N)c(C)cn1 89157613 168128774 /nfs/dbraw/zinc/12/87/74/168128774.db2.gz GIBDALIONVCQAL-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 ACABRN COC(=O)c1cc(C)nn1C(=O)OC 3848349 168129043 /nfs/dbraw/zinc/12/90/43/168129043.db2.gz OWWUJOBYKWCCOQ-UHFFFAOYSA-N 0 0 198.178 0.593 40 0 ACABRN COC(=O)c1cc(C)nc(OC)n1 62711072 168129047 /nfs/dbraw/zinc/12/90/47/168129047.db2.gz AYQBMLAKXZCYOM-UHFFFAOYSA-N 0 0 182.179 0.580 40 0 in-vitro ACABRN COC(=O)c1cc(N)c(C)c(N)c1 72207489 168129154 /nfs/dbraw/zinc/12/91/54/168129154.db2.gz FAIUQQCVIWGFGU-UHFFFAOYSA-N 0 0 180.207 0.946 40 0 ACABRN COC(=O)c1cc(OC)cc(N)n1 33358873 168129242 /nfs/dbraw/zinc/12/92/42/168129242.db2.gz DXUGLSRHVYZMJI-UHFFFAOYSA-N 0 0 182.179 0.459 40 0 ACABRN COC(=O)c1cc(C=O)[nH]n1 66339096 168129276 /nfs/dbraw/zinc/12/92/76/168129276.db2.gz CCJLAYQZMSHUJW-UHFFFAOYSA-N 0 0 154.125 0.009 40 0 ACABRN COC(=O)c1cc(F)cc(N)c1O 113305677 168129317 /nfs/dbraw/zinc/12/93/17/168129317.db2.gz LGFAAMHFQJIALQ-UHFFFAOYSA-N 0 0 185.154 0.900 40 0 ACABRN COC(=O)c1cc(Cl)nc(N)n1 1677179 168129456 /nfs/dbraw/zinc/12/94/56/168129456.db2.gz FLKRTPIQMUGYRO-UHFFFAOYSA-N 0 0 187.586 0.499 40 0 ACABRN COC(=O)c1cc(F)cc(N)c1N 113982636 168129463 /nfs/dbraw/zinc/12/94/63/168129463.db2.gz ADEDGAKMZOCLDK-UHFFFAOYSA-N 0 0 184.170 0.777 40 0 ACABRN COC(=O)c1cc(N)ncc1F 168536525 168129510 /nfs/dbraw/zinc/12/95/10/168129510.db2.gz GXSMXRUOAVEHMS-UHFFFAOYSA-N 0 0 170.143 0.590 40 0 ACABRN COC(=O)c1cc(C)nc(N)c1 95830678 168129566 /nfs/dbraw/zinc/12/95/66/168129566.db2.gz XXFVJWCKNWSTCY-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 ACABRN COC(=O)c1cc2[nH]cc(N)cc-2n1 37593694 168129734 /nfs/dbraw/zinc/12/97/34/168129734.db2.gz FLUWEDMGPYMKGI-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN COC(=O)c1cc(=S)[nH]cn1 27795835 168129756 /nfs/dbraw/zinc/12/97/56/168129756.db2.gz BHEWRVZXCLVAFD-UHFFFAOYSA-N 0 0 170.193 0.552 40 0 ACABRN COC(=O)c1cc[n+]([O-])c(C)c1 96544534 168129834 /nfs/dbraw/zinc/12/98/34/168129834.db2.gz SEFRVFKXDRPVPX-UHFFFAOYSA-N 0 0 167.164 0.415 40 0 ACABRN COC(=O)c1ccc(C(N)=S)cn1 58041702 168129873 /nfs/dbraw/zinc/12/98/73/168129873.db2.gz IOOKWWPTQZJRSY-UHFFFAOYSA-N 0 0 196.231 0.502 40 0 ACABRN COC(=O)c1ccc(CCO)nc1 44381478 168129937 /nfs/dbraw/zinc/12/99/37/168129937.db2.gz DWNSMSJAICRYNF-UHFFFAOYSA-N 0 0 181.191 0.403 40 0 ACABRN COC(=O)c1cc[nH]c(=O)c1Cl 47202593 168130134 /nfs/dbraw/zinc/13/01/34/168130134.db2.gz CVXVCTIWDHOAOG-UHFFFAOYSA-N 0 0 187.582 0.815 40 0 ACABRN COC(=O)c1ccc(C=O)cc1O 113652881 168130192 /nfs/dbraw/zinc/13/01/92/168130192.db2.gz QHYZSTPHHGRZIS-UHFFFAOYSA-N 0 0 180.159 0.991 40 0 ACABRN COC(=O)c1ccc(CCCO)nc1 199824048 168130205 /nfs/dbraw/zinc/13/02/05/168130205.db2.gz PWQPZOUNCNHLEN-UHFFFAOYSA-N 0 0 195.218 0.793 40 0 ACABRN COC(=O)c1cc2c(cn1)OCCO2 66346914 168130485 /nfs/dbraw/zinc/13/04/85/168130485.db2.gz JIVCFASCQPHPEL-UHFFFAOYSA-N 0 0 195.174 0.639 40 0 ACABRN COC(=O)c1ccc(C)nc1N 34195708 168130720 /nfs/dbraw/zinc/13/07/20/168130720.db2.gz PUQVMSHLTBZBKX-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 ACABRN COC(=O)c1cc2[nH]nc(N)c2s1 40448355 168130975 /nfs/dbraw/zinc/13/09/75/168130975.db2.gz BZTKCTZKSHFJDY-UHFFFAOYSA-N 0 0 197.219 0.993 40 0 ACABRN COC(=O)c1ccc(C=O)c(OC)n1 21987820 168131315 /nfs/dbraw/zinc/13/13/15/168131315.db2.gz ALLQYZZOVMXXLZ-UHFFFAOYSA-N 0 0 195.174 0.689 40 0 ACABRN COC(=O)c1ccc(CCCO)cn1 115218239 168131379 /nfs/dbraw/zinc/13/13/79/168131379.db2.gz LFLYCKIMPZIVOE-UHFFFAOYSA-N 0 0 195.218 0.793 40 0 ACABRN COC(=O)c1cc2n(n1)CCCCO2 258830320 168131436 /nfs/dbraw/zinc/13/14/36/168131436.db2.gz FRZYFPLSQAEMSW-UHFFFAOYSA-N 0 0 196.206 0.842 40 0 ACABRN COC(=O)c1ccc(C)nc1C=O 225384316 168131485 /nfs/dbraw/zinc/13/14/85/168131485.db2.gz DAISSGCHSFIRMV-UHFFFAOYSA-N 0 0 179.175 0.989 40 0 ACABRN COC(=O)c1ccc(O)cc1C=O 238395722 168132008 /nfs/dbraw/zinc/13/20/08/168132008.db2.gz DJJFRPQSYDJWQP-UHFFFAOYSA-N 0 0 180.159 0.991 40 0 ACABRN COC(=O)c1ccc(OC)nc1C=O 96511182 168132373 /nfs/dbraw/zinc/13/23/73/168132373.db2.gz YMOXPWKFDARZKZ-UHFFFAOYSA-N 0 0 195.174 0.689 40 0 ACABRN COC(=O)c1ccc(N)[nH]1 84325574 168132396 /nfs/dbraw/zinc/13/23/96/168132396.db2.gz FOMMUHAHRMAFSW-UHFFFAOYSA-N 0 0 140.142 0.384 40 0 ACABRN COC(=O)c1ccc(OC)c(O)c1N 42964641 168132624 /nfs/dbraw/zinc/13/26/24/168132624.db2.gz QBGAIEVOBDWSRU-UHFFFAOYSA-N 0 0 197.190 0.770 40 0 ACABRN COC(=O)c1ccc2nc(C)nn2c1 82750087 168132639 /nfs/dbraw/zinc/13/26/39/168132639.db2.gz VKPSRLINAGVRIW-UHFFFAOYSA-N 0 0 191.190 0.824 40 0 ACABRN COC(=O)c1ccc(CO)cn1 89228917 168133033 /nfs/dbraw/zinc/13/30/33/168133033.db2.gz AXEJHIXDOVLEFC-UHFFFAOYSA-N 0 0 167.164 0.361 40 0 ACABRN COC(=O)c1ccc2nn(C)nc2c1 95933431 168133157 /nfs/dbraw/zinc/13/31/57/168133157.db2.gz MAAVUXWJWSJSQD-UHFFFAOYSA-N 0 0 191.190 0.755 40 0 ACABRN COC(=O)c1cccnc1CO 59235842 168133583 /nfs/dbraw/zinc/13/35/83/168133583.db2.gz WKIMDXSTGOQVOQ-UHFFFAOYSA-N 0 0 167.164 0.361 40 0 ACABRN COC(=O)c1cccc2nc(N)nn12 82729102 168133660 /nfs/dbraw/zinc/13/36/60/168133660.db2.gz AFCPXIWBBSGHAO-UHFFFAOYSA-N 0 0 192.178 0.098 40 0 ACABRN COC(=O)c1cccc2ncnn12 30677884 168133713 /nfs/dbraw/zinc/13/37/13/168133713.db2.gz POXZQTIWHPDEKV-UHFFFAOYSA-N 0 0 177.163 0.516 40 0 ACABRN COC(=O)c1cccc2[nH]nc(N)c12 44185199 168133929 /nfs/dbraw/zinc/13/39/29/168133929.db2.gz JAMTVIKEAFEJBA-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 in-vitro ACABRN COC(=O)c1ccccc1CO 22011168 168134300 /nfs/dbraw/zinc/13/43/00/168134300.db2.gz CPWIWKDXZSJHHG-UHFFFAOYSA-N 0 0 166.176 0.966 40 0 ACABRN COC(=O)c1cccc(=O)o1 4972839 168134403 /nfs/dbraw/zinc/13/44/03/168134403.db2.gz DXPRWQHGCIFHHO-UHFFFAOYSA-N 0 0 154.121 0.426 40 0 ACABRN COC(=O)c1cccc2c1CNC2=O 95763619 168134535 /nfs/dbraw/zinc/13/45/35/168134535.db2.gz BMRZRLGPOMISSJ-UHFFFAOYSA-N 0 0 191.186 0.717 40 0 ACABRN COC(=O)c1cccc2c1C(=O)NC2 40411061 168134622 /nfs/dbraw/zinc/13/46/22/168134622.db2.gz XWWXOIXNLPEQDH-UHFFFAOYSA-N 0 0 191.186 0.717 40 0 in-vitro ACABRN COC(=O)c1cccn1-n1cnnc1 223721353 168134623 /nfs/dbraw/zinc/13/46/23/168134623.db2.gz SJGDHQMHCJPPQM-UHFFFAOYSA-N 0 0 192.178 0.178 40 0 ACABRN COC(=O)c1ccccc1C(N)=O 90513521 168134653 /nfs/dbraw/zinc/13/46/53/168134653.db2.gz ZZOHVJNFBQBFNG-UHFFFAOYSA-N 0 0 179.175 0.572 40 0 ACABRN COC(=O)c1ccn2ncnc2c1 82749958 168134687 /nfs/dbraw/zinc/13/46/87/168134687.db2.gz ODVWJXKVVRMYQJ-UHFFFAOYSA-N 0 0 177.163 0.516 40 0 ACABRN COC(=O)c1ccccc1OCCO 20216274 168134694 /nfs/dbraw/zinc/13/46/94/168134694.db2.gz JOBHEGVWWCJZPO-UHFFFAOYSA-N 0 0 196.202 0.844 40 0 ACABRN COC(=O)c1cccc2n[nH]nc12 22115537 168134925 /nfs/dbraw/zinc/13/49/25/168134925.db2.gz DSQFYUWSAZEJBL-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN COC(=O)c1cccn2ncnc12 66348823 168134936 /nfs/dbraw/zinc/13/49/36/168134936.db2.gz VTODVBWCOSDQQC-UHFFFAOYSA-N 0 0 177.163 0.516 40 0 ACABRN COC(=O)c1cccc[n+]1[O-] 15781189 168134991 /nfs/dbraw/zinc/13/49/91/168134991.db2.gz XGHWESXDIVXZKH-UHFFFAOYSA-N 0 0 153.137 0.107 40 0 ACABRN COC(=O)c1c[nH]c2cc(=O)ccn12 66346745 168135290 /nfs/dbraw/zinc/13/52/90/168135290.db2.gz MVRIXIFKJXRMAU-UHFFFAOYSA-N 0 0 192.174 0.827 40 0 ACABRN COC(=O)c1cnccc1CO 225736402 168135455 /nfs/dbraw/zinc/13/54/55/168135455.db2.gz KQRSASBYWOOGEW-UHFFFAOYSA-N 0 0 167.164 0.361 40 0 ACABRN COC(=O)c1cn(C)nc1Cl 38973382 168135540 /nfs/dbraw/zinc/13/55/40/168135540.db2.gz OFJONVVSTNCLRM-UHFFFAOYSA-N 0 0 174.587 0.860 40 0 ACABRN COC(=O)c1ccoc1C(=O)OC 5997576 168135623 /nfs/dbraw/zinc/13/56/23/168135623.db2.gz FXJUUMGKLWHCNZ-UHFFFAOYSA-N 0 0 184.147 0.853 40 0 ACABRN COC(=O)c1cnc(N(C)C)s1 16186638 168135661 /nfs/dbraw/zinc/13/56/61/168135661.db2.gz TVSUOLWZEWGZOZ-UHFFFAOYSA-N 0 0 186.236 0.996 40 0 ACABRN COC(=O)c1cnc(OC)nc1C 8700147 168135731 /nfs/dbraw/zinc/13/57/31/168135731.db2.gz TYMRDCPEPGUYNV-UHFFFAOYSA-N 0 0 182.179 0.580 40 0 ACABRN COC(=O)c1cnn(C)c1C 12395972 168135782 /nfs/dbraw/zinc/13/57/82/168135782.db2.gz IFTFDQGCTIBBPM-UHFFFAOYSA-N 0 0 154.169 0.515 40 0 ACABRN COC(=O)c1ccncc1CO 225736440 168135814 /nfs/dbraw/zinc/13/58/14/168135814.db2.gz YPUHXPUBXONHIK-UHFFFAOYSA-N 0 0 167.164 0.361 40 0 ACABRN COC(=O)c1cncc(NN)c1 225740642 168135854 /nfs/dbraw/zinc/13/58/54/168135854.db2.gz UQFDGOGKVAATDE-UHFFFAOYSA-N 0 0 167.168 0.154 40 0 ACABRN COC(=O)c1cn(C)cc1C(=O)OC 34562782 168135874 /nfs/dbraw/zinc/13/58/74/168135874.db2.gz WPXUSBYDMJGHPL-UHFFFAOYSA-N 0 0 197.190 0.598 40 0 ACABRN COC(=O)c1cnccc1C=O 85400362 168135899 /nfs/dbraw/zinc/13/58/99/168135899.db2.gz KSCBDGFMNZSRLY-UHFFFAOYSA-N 0 0 165.148 0.681 40 0 ACABRN COC(=O)c1cnc(N(C)C)nc1 39120892 168135931 /nfs/dbraw/zinc/13/59/31/168135931.db2.gz BYADUJKTISUFAG-UHFFFAOYSA-N 0 0 181.195 0.329 40 0 ACABRN COC(=O)c1cn(C)c(=O)cc1OC 206582678 168136072 /nfs/dbraw/zinc/13/60/72/168136072.db2.gz HRAVVLNTBNAOCW-UHFFFAOYSA-N 0 0 197.190 0.181 40 0 ACABRN COC(=O)c1cnc(N)c(OC)c1 33358730 168136095 /nfs/dbraw/zinc/13/60/95/168136095.db2.gz BUEPHLMDJNETDF-UHFFFAOYSA-N 0 0 182.179 0.459 40 0 ACABRN COC(=O)c1cnc(C)nc1C 45956988 168136386 /nfs/dbraw/zinc/13/63/86/168136386.db2.gz GCNXMOPYTWVVQA-UHFFFAOYSA-N 0 0 166.180 0.880 40 0 ACABRN COC(=O)c1cnn(CCF)c1 95094081 168136398 /nfs/dbraw/zinc/13/63/98/168136398.db2.gz WNRVXRXXLVGRLF-UHFFFAOYSA-N 0 0 172.159 0.639 40 0 ACABRN COC(=O)c1ccncc1C=O 85400365 168136491 /nfs/dbraw/zinc/13/64/91/168136491.db2.gz PDCJLPZZVYXQJK-UHFFFAOYSA-N 0 0 165.148 0.681 40 0 ACABRN COC(=O)c1nc(N)oc1C1CC1 238353536 168136819 /nfs/dbraw/zinc/13/68/19/168136819.db2.gz HEQAUMRXPLOMJW-UHFFFAOYSA-N 0 0 182.179 0.921 40 0 ACABRN COC(=O)c1nccnc1NC(C)=O 71255908 168136894 /nfs/dbraw/zinc/13/68/94/168136894.db2.gz HTBWRPNYWQZOBA-UHFFFAOYSA-N 0 0 195.178 0.222 40 0 ACABRN COC(=O)c1nc(C)cnc1C 39058529 168136919 /nfs/dbraw/zinc/13/69/19/168136919.db2.gz NHHGPPUQNKMNAS-UHFFFAOYSA-N 0 0 166.180 0.880 40 0 in-vitro ACABRN COC(=O)c1ncc(N)cc1C 142303792 168137162 /nfs/dbraw/zinc/13/71/62/168137162.db2.gz BAAYWSUJOPSLOR-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 ACABRN COC(=O)c1nn(C(C)C)cc1N 96511799 168137245 /nfs/dbraw/zinc/13/72/45/168137245.db2.gz KSJWXPZJXVVVMO-UHFFFAOYSA-N 0 0 183.211 0.833 40 0 ACABRN COC(=O)c1ncn(C(C)C)c1N 107345480 168137577 /nfs/dbraw/zinc/13/75/77/168137577.db2.gz ADEZBTVJLHDTAM-UHFFFAOYSA-N 0 0 183.211 0.833 40 0 ACABRN COC(=O)c1ncn(C2CC2)c1N 107341870 168137660 /nfs/dbraw/zinc/13/76/60/168137660.db2.gz IGKNYCYXQUATOL-UHFFFAOYSA-N 0 0 181.195 0.587 40 0 ACABRN COC(=O)c1ncccc1CO 95764021 168137791 /nfs/dbraw/zinc/13/77/91/168137791.db2.gz CYHLZFVNJWXQOT-UHFFFAOYSA-N 0 0 167.164 0.361 40 0 ACABRN COC(=O)c1n[nH]c2cc(N)ccc12 16677985 168137931 /nfs/dbraw/zinc/13/79/31/168137931.db2.gz MAHOTWJZRCUWPM-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN COC(=O)c1nc2ccc[nH]c-2n1 11736393 168138145 /nfs/dbraw/zinc/13/81/45/168138145.db2.gz RORSGSORXUSZGW-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 in-vitro ACABRN COC(=O)c1nc(C)c(C)nc1N 1700081 168138179 /nfs/dbraw/zinc/13/81/79/168138179.db2.gz UJVSGFCWQWRGPO-UHFFFAOYSA-N 0 0 181.195 0.462 40 0 ACABRN COC(=O)c1nc(O)c(C)o1 95933475 168138255 /nfs/dbraw/zinc/13/82/55/168138255.db2.gz LQYNEFCIDRTWDO-UHFFFAOYSA-N 0 0 157.125 0.475 40 0 ACABRN COC(=O)c1nc2cc[nH]cc-2n1 97758642 168138279 /nfs/dbraw/zinc/13/82/79/168138279.db2.gz WHHFXCZPABOCAC-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN COC(=O)c1ncnc2cc[nH]c12 89223717 168138326 /nfs/dbraw/zinc/13/83/26/168138326.db2.gz AXMXEVBWSOKBAX-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN COC(=O)c1nnc2n1CCCC2 96509938 168138481 /nfs/dbraw/zinc/13/84/81/168138481.db2.gz LGAVBPOTJVTEBD-UHFFFAOYSA-N 0 0 181.195 0.401 40 0 ACABRN COC(=O)c1ocnc1C 66345399 168138551 /nfs/dbraw/zinc/13/85/51/168138551.db2.gz KVFDVYINMDSCGE-UHFFFAOYSA-N 0 0 141.126 0.770 40 0 ACABRN COC(=O)c1nnn(C(C)(C)C)c1N 257197823 168138666 /nfs/dbraw/zinc/13/86/66/168138666.db2.gz KEZARABRJVZIHI-UHFFFAOYSA-N 0 0 198.226 0.402 40 0 ACABRN COC(=O)c1nnc2n1CCCCC2 96509947 168138684 /nfs/dbraw/zinc/13/86/84/168138684.db2.gz HTQVQDXHHBDBKM-UHFFFAOYSA-N 0 0 195.222 0.791 40 0 ACABRN COC(=O)c1nnc2ccnn2c1C 38700996 168138699 /nfs/dbraw/zinc/13/86/99/168138699.db2.gz USHQORRYEYSKTG-UHFFFAOYSA-N 0 0 192.178 0.219 40 0 ACABRN COC(=O)c1occc1NC(N)=O 77028389 168138742 /nfs/dbraw/zinc/13/87/42/168138742.db2.gz YEAKSTBMLMFFMD-UHFFFAOYSA-N 0 0 184.151 0.557 40 0 ACABRN COC(=S)C(=S)OC 1565515 168138851 /nfs/dbraw/zinc/13/88/51/168138851.db2.gz KZVYJHMTZFDJEM-UHFFFAOYSA-N 0 0 150.224 0.934 40 0 ACABRN COC(=O)c1nnc2n1CCC2 72206972 168138874 /nfs/dbraw/zinc/13/88/74/168138874.db2.gz OAERYTZKTFOCQW-UHFFFAOYSA-N 0 0 167.168 0.011 40 0 ACABRN COC(=O)n1nccc1C 3848401 168139347 /nfs/dbraw/zinc/13/93/47/168139347.db2.gz IDMDHYKMOTWIOF-UHFFFAOYSA-N 0 0 140.142 0.806 40 0 ACABRN COC(=O)n1ccc(C)n1 3848326 168139443 /nfs/dbraw/zinc/13/94/43/168139443.db2.gz PDGLOGDQXWJWLH-UHFFFAOYSA-N 0 0 140.142 0.806 40 0 ACABRN COC(=O)c1nnc2ccccn12 75852348 168139705 /nfs/dbraw/zinc/13/97/05/168139705.db2.gz POZJPFITQYKFED-UHFFFAOYSA-N 0 0 177.163 0.516 40 0 ACABRN COC(=O)c1noc(C)n1 19999531 168139887 /nfs/dbraw/zinc/13/98/87/168139887.db2.gz VTVKCTLIAIEYQX-UHFFFAOYSA-N 0 0 142.114 0.165 40 0 ACABRN COC(=O)c1nncs1 72206964 168139906 /nfs/dbraw/zinc/13/99/06/168139906.db2.gz GDMNLJCWQVTSFB-UHFFFAOYSA-N 0 0 144.155 0.325 40 0 ACABRN COC(C)(C)[C@@H]1CCCN1N 19169075 168140372 /nfs/dbraw/zinc/14/03/72/168140372.db2.gz IPFWMHRLLPDMCC-ZETCQYMHSA-N 0 0 158.245 0.750 40 0 ACABRN COC(CC(=O)n1ccnc1)OC 95951527 168140970 /nfs/dbraw/zinc/14/09/70/168140970.db2.gz HYNSWADVRIUEGB-UHFFFAOYSA-N 0 0 184.195 0.532 40 0 ACABRN COC(CCN(C)C(C)=O)OC 10861509 168141049 /nfs/dbraw/zinc/14/10/49/168141049.db2.gz IYUMQBMVHWQMTG-UHFFFAOYSA-N 0 0 175.228 0.474 40 0 ACABRN COC(C)(C)C[NH2+]CC(=O)[O-] 17622008 168141134 /nfs/dbraw/zinc/14/11/34/168141134.db2.gz FLYBICQAOIIUGC-UHFFFAOYSA-N 0 0 161.201 0.086 40 0 ACABRN COC(C)(C)[C@H]1CCCN1N 19168364 168141184 /nfs/dbraw/zinc/14/11/84/168141184.db2.gz IPFWMHRLLPDMCC-SSDOTTSWSA-N 0 0 158.245 0.750 40 0 ACABRN COC(CCO)(OC)C(F)(F)F 2568192 168141554 /nfs/dbraw/zinc/14/15/54/168141554.db2.gz HRPKOTYDSMDAJA-UHFFFAOYSA-N 0 0 188.145 0.920 40 0 ACABRN COC(C)(C)O[C@H](CO)CCO 2581352 168141588 /nfs/dbraw/zinc/14/15/88/168141588.db2.gz MCHRQXPNDZLAFR-ZETCQYMHSA-N 0 0 178.228 0.129 40 0 ACABRN COC(OC)N1CCCC1 39401607 168141923 /nfs/dbraw/zinc/14/19/23/168141923.db2.gz BCMOEKZVKFIWCA-UHFFFAOYSA-N 0 0 145.202 0.659 40 0 ACABRN COC(F)F 8698363 168142028 /nfs/dbraw/zinc/14/20/28/168142028.db2.gz CGZAMBNIGLUBRY-UHFFFAOYSA-N 0 0 82.049 0.855 40 0 ACABRN COC(OC)c1ccnn1C 72190446 168142033 /nfs/dbraw/zinc/14/20/33/168142033.db2.gz SQGZMHCVKOJHNL-UHFFFAOYSA-N 0 0 156.185 0.712 40 0 ACABRN COC/C=C(\COC)OC 17313023 168142186 /nfs/dbraw/zinc/14/21/86/168142186.db2.gz GDUBNMHYTGXDCU-QPJJXVBHSA-N 0 0 146.186 0.810 40 0 ACABRN COC/C=C(/COC)OC 4721703 168142223 /nfs/dbraw/zinc/14/22/23/168142223.db2.gz GDUBNMHYTGXDCU-DAXSKMNVSA-N 0 0 146.186 0.810 40 0 ACABRN COC(OC)c1ccnnc1 225756660 168142691 /nfs/dbraw/zinc/14/26/91/168142691.db2.gz MMKSTOUDZMSKAW-UHFFFAOYSA-N 0 0 154.169 0.768 40 0 ACABRN COC(OC)c1nnc2n1CCC2 72206969 168142854 /nfs/dbraw/zinc/14/28/54/168142854.db2.gz KBLRNPKCYWNKPG-UHFFFAOYSA-N 0 0 183.211 0.516 40 0 ACABRN COC(OC)c1nncs1 72206962 168142862 /nfs/dbraw/zinc/14/28/62/168142862.db2.gz NSNXDCLEJXQFBR-UHFFFAOYSA-N 0 0 160.198 0.830 40 0 ACABRN COC1(OC)CC(OC)(OC)C1 391951 168143493 /nfs/dbraw/zinc/14/34/93/168143493.db2.gz JZVULSQIDDDMGK-UHFFFAOYSA-N 0 0 176.212 0.758 40 0 ACABRN COC1(OC)C(C)=NC(C)(C)N1O 104429505 168143543 /nfs/dbraw/zinc/14/35/43/168143543.db2.gz RWHIRYNPFDFZBA-UHFFFAOYSA-N 0 0 187.219 0.791 40 0 ACABRN COC1(OC)CC[C@H](CO)C1 39089450 168143546 /nfs/dbraw/zinc/14/35/46/168143546.db2.gz AOJSAFIEHWLKCG-ZETCQYMHSA-N 0 0 160.213 0.768 40 0 ACABRN COC1(OC)NC(=N)c2ccccc21 26461092 168143765 /nfs/dbraw/zinc/14/37/65/168143765.db2.gz ATMYSTFCQICLBS-UHFFFAOYSA-N 0 0 192.218 0.809 40 0 ACABRN COC1(OC)CC[C@@H](CO)C1 39089451 168144071 /nfs/dbraw/zinc/14/40/71/168144071.db2.gz AOJSAFIEHWLKCG-SSDOTTSWSA-N 0 0 160.213 0.768 40 0 ACABRN COC1(OC)CN=Nc2nccn21 8655435 168144135 /nfs/dbraw/zinc/14/41/35/168144135.db2.gz HVLHEFZWBDIWCB-UHFFFAOYSA-N 0 0 182.183 0.198 40 0 ACABRN COC1CCC2(CC1)NC(=O)NC2=O 81991306 168145143 /nfs/dbraw/zinc/14/51/43/168145143.db2.gz UXORSOFXUKJTFE-UHFFFAOYSA-N 0 0 198.222 0.154 40 0 ACABRN COC1=NO[C@H]2C=CO[C@H]12 6169743 168145608 /nfs/dbraw/zinc/14/56/08/168145608.db2.gz ICJYCDKZSNOCGV-WHFBIAKZSA-N 0 0 141.126 0.258 40 0 ACABRN COC1CCC([NH2+]CC(=O)[O-])CC1 79390460 168145660 /nfs/dbraw/zinc/14/56/60/168145660.db2.gz VUPGTNVTBIOSNK-UHFFFAOYSA-N 0 0 187.239 0.618 40 0 ACABRN COC1=NO[C@@H]2C=CO[C@H]12 1608231 168145775 /nfs/dbraw/zinc/14/57/75/168145775.db2.gz ICJYCDKZSNOCGV-UHNVWZDZSA-N 0 0 141.126 0.258 40 0 ACABRN COC1=NO[C@@H]2C=CO[C@@H]12 6169745 168146093 /nfs/dbraw/zinc/14/60/93/168146093.db2.gz ICJYCDKZSNOCGV-RFZPGFLSSA-N 0 0 141.126 0.258 40 0 ACABRN COC1CCC([NH3+])(C(=O)[O-])CC1 38324954 168146221 /nfs/dbraw/zinc/14/62/21/168146221.db2.gz CZDTYMLTDRWGBJ-UHFFFAOYSA-N 0 0 173.212 0.358 40 0 ACABRN COC1=NCN=C2SC=C(N)N=C12 1753302 168146328 /nfs/dbraw/zinc/14/63/28/168146328.db2.gz BPRCATDTZPAZAN-UHFFFAOYSA-N 0 0 196.235 0.346 40 0 ACABRN COC1=NO[C@H]2C=CO[C@@H]12 6169744 168146534 /nfs/dbraw/zinc/14/65/34/168146534.db2.gz ICJYCDKZSNOCGV-CRCLSJGQSA-N 0 0 141.126 0.258 40 0 ACABRN COC1COC1 39073973 168146792 /nfs/dbraw/zinc/14/67/92/168146792.db2.gz WCPLWTYNTSHPIU-UHFFFAOYSA-N 0 0 88.106 0.032 40 0 ACABRN COCC(=O)N1CC[C@@]2(CCOC2)C1 96051067 168148007 /nfs/dbraw/zinc/14/80/07/168148007.db2.gz YYXQWYCJWSKQEI-SNVBAGLBSA-N 0 0 199.250 0.272 40 0 ACABRN COCC(=O)NCc1cccnc1 341783 168148111 /nfs/dbraw/zinc/14/81/11/168148111.db2.gz AEBRKHYCHNUZNM-UHFFFAOYSA-N 0 0 180.207 0.344 40 0 ACABRN COCC(=O)N1CC[C@]2(CCOC2)C1 96051066 168148117 /nfs/dbraw/zinc/14/81/17/168148117.db2.gz YYXQWYCJWSKQEI-JTQLQIEISA-N 0 0 199.250 0.272 40 0 ACABRN COCC(=O)NCCCOC(C)C 59241713 168148446 /nfs/dbraw/zinc/14/84/46/168148446.db2.gz DNEMQSUCWVYKLG-UHFFFAOYSA-N 0 0 189.255 0.564 40 0 ACABRN COCC(=O)NC(C)C 70218527 168148610 /nfs/dbraw/zinc/14/86/10/168148610.db2.gz DJALWYUGTGGHDC-UHFFFAOYSA-N 0 0 131.175 0.157 40 0 ACABRN COCC(=O)N1CCSCC1 70226981 168148618 /nfs/dbraw/zinc/14/86/18/168148618.db2.gz KQOQPDTXGGHHDZ-UHFFFAOYSA-N 0 0 175.253 0.208 40 0 ACABRN COCC(=O)NCc1ccco1 40870144 168148723 /nfs/dbraw/zinc/14/87/23/168148723.db2.gz LWSXZEVZSJFRSQ-UHFFFAOYSA-N 0 0 169.180 0.542 40 0 ACABRN COCC(=O)NC(C)(C)C 59014325 168148769 /nfs/dbraw/zinc/14/87/69/168148769.db2.gz NSDAHTDQJNTXHA-UHFFFAOYSA-N 0 0 145.202 0.548 40 0 ACABRN COCC(=O)NCC(C)C 70223308 168148999 /nfs/dbraw/zinc/14/89/99/168148999.db2.gz RDNKXAXKFRMVDI-UHFFFAOYSA-N 0 0 145.202 0.405 40 0 ACABRN COCC(=O)NCc1ccccn1 70223001 168149045 /nfs/dbraw/zinc/14/90/45/168149045.db2.gz IAHQTOUPOSYOIZ-UHFFFAOYSA-N 0 0 180.207 0.344 40 0 ACABRN COCC(=O)NC1CCCC1 5355684 168149054 /nfs/dbraw/zinc/14/90/54/168149054.db2.gz BLMAIVKQGZKSBC-UHFFFAOYSA-N 0 0 157.213 0.692 40 0 ACABRN COCC(=O)NCCCc1ccco1 224858615 168149103 /nfs/dbraw/zinc/14/91/03/168149103.db2.gz HMBREPQCEYDGFI-UHFFFAOYSA-N 0 0 197.234 0.975 40 0 ACABRN COCC(=O)N1[C@H]2CC[C@@H]1COC2 75166490 168149200 /nfs/dbraw/zinc/14/92/00/168149200.db2.gz OVKCCHOGWOQQBD-OCAPTIKFSA-N 0 0 185.223 0.023 40 0 ACABRN COCC(=O)NCc1ccncc1 1017016 168149243 /nfs/dbraw/zinc/14/92/43/168149243.db2.gz AJRXNELAZILPKQ-UHFFFAOYSA-N 0 0 180.207 0.344 40 0 ACABRN COCC(=O)N[C@H](C)C(C)C 70224941 168149311 /nfs/dbraw/zinc/14/93/11/168149311.db2.gz GBJNIQRCJOGWML-SSDOTTSWSA-N 0 0 159.229 0.794 40 0 ACABRN COCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2 81566376 168149403 /nfs/dbraw/zinc/14/94/03/168149403.db2.gz OHYLHZKYVNNVDC-DJLDLDEBSA-N 0 0 183.251 0.938 40 0 ACABRN COCC(=O)NCCC(C)C 14589614 168149417 /nfs/dbraw/zinc/14/94/17/168149417.db2.gz WPGZTQQQQZTGEC-UHFFFAOYSA-N 0 0 159.229 0.795 40 0 ACABRN COCC(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 81566378 168149515 /nfs/dbraw/zinc/14/95/15/168149515.db2.gz OHYLHZKYVNNVDC-YIZRAAEISA-N 0 0 183.251 0.938 40 0 ACABRN COCC(=O)N[C@@H](C)C(C)C 70224942 168149678 /nfs/dbraw/zinc/14/96/78/168149678.db2.gz GBJNIQRCJOGWML-ZETCQYMHSA-N 0 0 159.229 0.794 40 0 ACABRN COCC1CC[NH+](CC(=O)[O-])CC1 78439052 168149875 /nfs/dbraw/zinc/14/98/75/168149875.db2.gz NSUAYYQTKBHSGE-UHFFFAOYSA-N 0 0 187.239 0.429 40 0 ACABRN COCC1(C(N)=S)CCOCC1 85390593 168149935 /nfs/dbraw/zinc/14/99/35/168149935.db2.gz QNGSLRUTQDWCJM-UHFFFAOYSA-N 0 0 189.280 0.716 40 0 ACABRN COCC(=O)Nc1ccc(N)cc1F 20157272 168149961 /nfs/dbraw/zinc/14/99/61/168149961.db2.gz CBWJCGYBYRACMW-UHFFFAOYSA-N 0 0 198.197 0.993 40 0 ACABRN COCC1CCN(N)CC1 71478525 168150068 /nfs/dbraw/zinc/15/00/68/168150068.db2.gz BOOHKOHXUGUCGE-UHFFFAOYSA-N 0 0 144.218 0.219 40 0 ACABRN COCC(=O)c1nccs1 45206240 168150128 /nfs/dbraw/zinc/15/01/28/168150128.db2.gz JQMLYCFNECGXJJ-UHFFFAOYSA-N 0 0 157.194 0.972 40 0 ACABRN COCC(F)F 72265691 168150152 /nfs/dbraw/zinc/15/01/52/168150152.db2.gz CRGZRXUKXVTRNO-UHFFFAOYSA-N 0 0 96.076 0.898 40 0 ACABRN COCC(=O)Nc1cc(=O)cc[nH]1 98175308 168150272 /nfs/dbraw/zinc/15/02/72/168150272.db2.gz APARTNVTEDZHHU-UHFFFAOYSA-N 0 0 182.179 0.372 40 0 ACABRN COCC1=CC(C)=NC2N=NC(N)=C12 17064482 168151020 /nfs/dbraw/zinc/15/10/20/168151020.db2.gz PPXKHCHEYRENKN-SSDOTTSWSA-N 0 0 192.222 0.334 40 0 ACABRN COCC(=O)Nc1ccc(F)cc1N 20157345 168151146 /nfs/dbraw/zinc/15/11/46/168151146.db2.gz DWEOSAKVUDEEQI-UHFFFAOYSA-N 0 0 198.197 0.993 40 0 ACABRN COCC(=O)Nc1cccnc1 5329506 168151151 /nfs/dbraw/zinc/15/11/51/168151151.db2.gz PTVHRRYVTCIVRG-UHFFFAOYSA-N 0 0 166.180 0.667 40 0 ACABRN COCC1=CC(C)=NC2N=NC(N)=C12 105369775 168151305 /nfs/dbraw/zinc/15/13/05/168151305.db2.gz PPXKHCHEYRENKN-ZETCQYMHSA-N 0 0 192.222 0.334 40 0 ACABRN COCCC(=O)OCC[C@@H](C)OC 1711237 168151901 /nfs/dbraw/zinc/15/19/01/168151901.db2.gz MVGQTFDWKAKTDW-MRVPVSSYSA-N 0 0 190.239 0.991 40 0 ACABRN COCCC(=O)OCC[C@H](C)OC 2042340 168152922 /nfs/dbraw/zinc/15/29/22/168152922.db2.gz MVGQTFDWKAKTDW-QMMMGPOBSA-N 0 0 190.239 0.991 40 0 ACABRN COCCCNC(=O)CC(C)=O 3163266 168153825 /nfs/dbraw/zinc/15/38/25/168153825.db2.gz ZYEZXNRGMWSQOH-UHFFFAOYSA-N 0 0 173.212 0.118 40 0 ACABRN COCCCN1CCCC1=O 95891329 168153992 /nfs/dbraw/zinc/15/39/92/168153992.db2.gz OIKFIOGYFGWPAB-UHFFFAOYSA-N 0 0 157.213 0.645 40 0 ACABRN COCCCNC(=S)NC(C)C 13818769 168154261 /nfs/dbraw/zinc/15/42/61/168154261.db2.gz NWYOSZMCRLYDTM-UHFFFAOYSA-N 0 0 190.312 0.895 40 0 ACABRN COCCCNC(=O)C1CC1 6126460 168154625 /nfs/dbraw/zinc/15/46/25/168154625.db2.gz GOOQPJRVJOLIMJ-UHFFFAOYSA-N 0 0 157.213 0.549 40 0 ACABRN COCCCF 72265688 168154718 /nfs/dbraw/zinc/15/47/18/168154718.db2.gz DLWJCJGOUGICLT-UHFFFAOYSA-N 0 0 92.113 0.992 40 0 ACABRN COCCCNC(=O)C(C)C 5380283 168154837 /nfs/dbraw/zinc/15/48/37/168154837.db2.gz NOHUVRYIPUYVTB-UHFFFAOYSA-N 0 0 159.229 0.795 40 0 ACABRN COCCCNC(=O)c1cccnc1 2054454 168155230 /nfs/dbraw/zinc/15/52/30/168155230.db2.gz WJVQBHDCDPZAFA-UHFFFAOYSA-N 0 0 194.234 0.848 40 0 ACABRN COCCCNc1nn(C)cc1N 95836766 168156248 /nfs/dbraw/zinc/15/62/48/168156248.db2.gz ZKEWDRKTIBAAKT-UHFFFAOYSA-N 0 0 184.243 0.451 40 0 ACABRN COCCCc1cc(=O)[nH]c(CO)n1 217786260 168157632 /nfs/dbraw/zinc/15/76/32/168157632.db2.gz JSNUYUMNONSBEA-UHFFFAOYSA-N 0 0 198.222 0.254 40 0 ACABRN COCCCSc1nc(N)n[nH]1 37506382 168157968 /nfs/dbraw/zinc/15/79/68/168157968.db2.gz KBKOTEWNVWOVGK-UHFFFAOYSA-N 0 0 188.256 0.516 40 0 ACABRN COCCCc1cc(=O)[nH]c(=O)[nH]1 142658806 168158085 /nfs/dbraw/zinc/15/80/85/168158085.db2.gz SMLRPLIVALWPEQ-UHFFFAOYSA-N 0 0 184.195 0.467 40 0 ACABRN COCCCn1cccc(C=O)c1=O 82664578 168158527 /nfs/dbraw/zinc/15/85/27/168158527.db2.gz XYRCQNJXMIOTBR-UHFFFAOYSA-N 0 0 195.218 0.697 40 0 ACABRN COCCCn1c(C)cc(O)cc1=O 95098140 168158946 /nfs/dbraw/zinc/15/89/46/168158946.db2.gz ZAPDVTXOLHQAFG-UHFFFAOYSA-N 0 0 197.234 0.899 40 0 ACABRN COCCN(C)c1nc(N)cs1 103694456 168160017 /nfs/dbraw/zinc/16/00/17/168160017.db2.gz QNNRFVQZLHOSGA-UHFFFAOYSA-N 0 0 187.268 0.808 40 0 ACABRN COCCN1CCCC1=O 5997847 168162075 /nfs/dbraw/zinc/16/20/75/168162075.db2.gz QKGBRANQIWBMED-UHFFFAOYSA-N 0 0 143.186 0.255 40 0 ACABRN COCCNC(=O)C1CCCC1 6126549 168163973 /nfs/dbraw/zinc/16/39/73/168163973.db2.gz CERNTGBCGFDODK-UHFFFAOYSA-N 0 0 171.240 0.939 40 0 ACABRN COCCNC(=O)CCc1ccco1 36140148 168164120 /nfs/dbraw/zinc/16/41/20/168164120.db2.gz QUDCXGNXRISDQC-UHFFFAOYSA-N 0 0 197.234 0.975 40 0 ACABRN COCCNC(=O)C(C)C 5380285 168164625 /nfs/dbraw/zinc/16/46/25/168164625.db2.gz ACAFANYJBHBLHW-UHFFFAOYSA-N 0 0 145.202 0.405 40 0 ACABRN COCCNC(=O)c1ccc(C)o1 6278929 168165186 /nfs/dbraw/zinc/16/51/86/168165186.db2.gz RMVWEHUBJDWRJV-UHFFFAOYSA-N 0 0 183.207 0.964 40 0 ACABRN COCCNC(=S)NC(C)(C)C 13820549 168165628 /nfs/dbraw/zinc/16/56/28/168165628.db2.gz PIONGDWNCCJVRZ-UHFFFAOYSA-N 0 0 190.312 0.895 40 0 ACABRN COCCNC(=O)c1ccoc1C 6254719 168165792 /nfs/dbraw/zinc/16/57/92/168165792.db2.gz VEWLNBLWSAOLPY-UHFFFAOYSA-N 0 0 183.207 0.964 40 0 ACABRN COCCNC(=S)N1CCCC1 13825777 168166374 /nfs/dbraw/zinc/16/63/74/168166374.db2.gz SINYEXBUXFEYQX-UHFFFAOYSA-N 0 0 188.296 0.603 40 0 ACABRN COCCNC(=S)NC(C)C 13818768 168166464 /nfs/dbraw/zinc/16/64/64/168166464.db2.gz TUTILAQZVVYREY-UHFFFAOYSA-N 0 0 176.285 0.505 40 0 ACABRN COCCNC(=O)c1ccco1 5355800 168166592 /nfs/dbraw/zinc/16/65/92/168166592.db2.gz SELMEVHIFNSNDG-UHFFFAOYSA-N 0 0 169.180 0.656 40 0 ACABRN COCCNC(=O)c1cc(C)n(C)n1 28575596 168166920 /nfs/dbraw/zinc/16/69/20/168166920.db2.gz UPUUEFAQKCKKFM-UHFFFAOYSA-N 0 0 197.238 0.105 40 0 ACABRN COCCNc1nn(C)cc1N 95836699 168169669 /nfs/dbraw/zinc/16/96/69/168169669.db2.gz PZQZTXNQJOMMLI-UHFFFAOYSA-N 0 0 170.216 0.061 40 0 ACABRN COCCOC(=O)OCCOC 1683473 168169970 /nfs/dbraw/zinc/16/99/70/168169970.db2.gz STLGQBDVSTWGIP-UHFFFAOYSA-N 0 0 178.184 0.432 40 0 ACABRN COCCOC(=O)CCC(C)=O 1597128 168169999 /nfs/dbraw/zinc/16/99/99/168169999.db2.gz YBNZECRQZMMBOB-UHFFFAOYSA-N 0 0 174.196 0.545 40 0 ACABRN COCCNc1ncncc1N 86918998 168170297 /nfs/dbraw/zinc/17/02/97/168170297.db2.gz QKJXZLZOCJYYCP-UHFFFAOYSA-N 0 0 168.200 0.117 40 0 ACABRN COCCOc1ncc(N)cn1 40455994 168170873 /nfs/dbraw/zinc/17/08/73/168170873.db2.gz RMMKRBISZJYJEX-UHFFFAOYSA-N 0 0 169.184 0.084 40 0 in-vitro ACABRN COCCONc1[nH]c(=O)ncc1C 85221267 168171354 /nfs/dbraw/zinc/17/13/54/168171354.db2.gz KNYQCJJWZZCAGS-UHFFFAOYSA-N 0 0 199.210 0.068 40 0 in-vitro ACABRN COCCOc1nn(C)cc1N 95836588 168171448 /nfs/dbraw/zinc/17/14/48/168171448.db2.gz NRTSLSMJVKEJRL-UHFFFAOYSA-N 0 0 171.200 0.028 40 0 ACABRN COCCOc1ncc(N)cc1C 52813647 168171503 /nfs/dbraw/zinc/17/15/03/168171503.db2.gz VSMVNJOINUPEIE-UHFFFAOYSA-N 0 0 182.223 0.997 40 0 ACABRN COCCOc1ncc(C)cc1N 85426355 168171573 /nfs/dbraw/zinc/17/15/73/168171573.db2.gz PVHXRXIRFFJZMY-UHFFFAOYSA-N 0 0 182.223 0.997 40 0 ACABRN COCCOc1nccc(N)n1 1749220 168171720 /nfs/dbraw/zinc/17/17/20/168171720.db2.gz UDLFNLQBTQFIPY-UHFFFAOYSA-N 0 0 169.184 0.084 40 0 ACABRN COCCOc1cc[n+]([O-])c(C)c1C 34480647 168172188 /nfs/dbraw/zinc/17/21/88/168172188.db2.gz DMJGXKKAVLNEJQ-UHFFFAOYSA-N 0 0 197.234 0.962 40 0 ACABRN COCCOc1ccnc(CO)c1C 39117605 168172208 /nfs/dbraw/zinc/17/22/08/168172208.db2.gz OJXBKDFFQFGLTF-UHFFFAOYSA-N 0 0 197.234 0.908 40 0 ACABRN COCC[C@@H]1CCOC1=O 34253226 168173825 /nfs/dbraw/zinc/17/38/25/168173825.db2.gz LMGMJSPRCREGSD-ZCFIWIBFSA-N 0 0 144.170 0.586 40 0 ACABRN COCCSc1nsc(N)n1 35316201 168173900 /nfs/dbraw/zinc/17/39/00/168173900.db2.gz OCUXQJRQJBTIBL-UHFFFAOYSA-N 0 0 191.281 0.859 40 0 ACABRN COCCc1cccc[n+]1[O-] 15781596 168174432 /nfs/dbraw/zinc/17/44/32/168174432.db2.gz ZBDSSFWDMQCWBI-UHFFFAOYSA-N 0 0 153.181 0.509 40 0 ACABRN COCCc1ccc(CO)n1C 226030106 168174481 /nfs/dbraw/zinc/17/44/81/168174481.db2.gz XCQXRGHYGPTVPD-UHFFFAOYSA-N 0 0 169.224 0.706 40 0 ACABRN COCCc1cnc(N(C)C)[nH]c1=O 85396364 168174587 /nfs/dbraw/zinc/17/45/87/168174587.db2.gz GTQNBUIKQIGGTJ-UHFFFAOYSA-N 0 0 197.238 0.025 40 0 ACABRN COCCc1cc(N)on1 34960932 168174769 /nfs/dbraw/zinc/17/47/69/168174769.db2.gz OZBIEWBJDXIVAN-UHFFFAOYSA-N 0 0 142.158 0.446 40 0 in-vitro ACABRN COCCc1c[nH][nH]c1=O 218788862 168175184 /nfs/dbraw/zinc/17/51/84/168175184.db2.gz ZGBNTMBWGKPZNM-UHFFFAOYSA-N 0 0 142.158 0.304 40 0 ACABRN COCCc1ccc(CO)[nH]1 226031029 168175378 /nfs/dbraw/zinc/17/53/78/168175378.db2.gz JCHMNEWVLTXZGW-UHFFFAOYSA-N 0 0 155.197 0.696 40 0 ACABRN COCCc1nc(C)cc(N)n1 50845230 168175387 /nfs/dbraw/zinc/17/53/87/168175387.db2.gz VZTVSUKTMWSTOG-UHFFFAOYSA-N 0 0 167.212 0.556 40 0 ACABRN COCCc1cnc(C)[nH]c1=O 85396636 168175412 /nfs/dbraw/zinc/17/54/12/168175412.db2.gz LGKNNDSYSBIQJY-UHFFFAOYSA-N 0 0 168.196 0.267 40 0 ACABRN COCCc1ccc(C(=O)OC)[nH]1 226031063 168175510 /nfs/dbraw/zinc/17/55/10/168175510.db2.gz JASKUHVJNLBOAI-UHFFFAOYSA-N 0 0 183.207 0.990 40 0 ACABRN COCCc1c[nH]c(=O)cc1O 96528274 168175700 /nfs/dbraw/zinc/17/57/00/168175700.db2.gz PSSPTWCLEONKGH-UHFFFAOYSA-N 0 0 169.180 0.269 40 0 ACABRN COCCc1cncc(N)c1 96528281 168175731 /nfs/dbraw/zinc/17/57/31/168175731.db2.gz UJDYESVNMSMSIC-UHFFFAOYSA-N 0 0 152.197 0.853 40 0 ACABRN COCC[C@H]1CCOC1=O 34253227 168175763 /nfs/dbraw/zinc/17/57/63/168175763.db2.gz LMGMJSPRCREGSD-LURJTMIESA-N 0 0 144.170 0.586 40 0 ACABRN COCCn1nccc1C=O 72219965 168176407 /nfs/dbraw/zinc/17/64/07/168176407.db2.gz UWRBLRHGGRXZOG-UHFFFAOYSA-N 0 0 154.169 0.342 40 0 ACABRN COCCn1cc(C(C)(C)O)nn1 165978413 168176550 /nfs/dbraw/zinc/17/65/50/168176550.db2.gz CPMQDFWGGCLJNB-UHFFFAOYSA-N 0 0 185.227 0.152 40 0 ACABRN COCCn1c(C)cc(O)c(N)c1=O 242750542 168176689 /nfs/dbraw/zinc/17/66/89/168176689.db2.gz ZRGIMUAYANKDMV-UHFFFAOYSA-N 0 0 198.222 0.091 40 0 ACABRN COCCn1cc(N)c(C)n1 95094082 168176954 /nfs/dbraw/zinc/17/69/54/168176954.db2.gz VMVMLAPJMPSWAT-UHFFFAOYSA-N 0 0 155.201 0.420 40 0 ACABRN COCCn1ccc(CO)n1 72219974 168176957 /nfs/dbraw/zinc/17/69/57/168176957.db2.gz GDHBHLBAUAJULF-UHFFFAOYSA-N 0 0 156.185 0.022 40 0 ACABRN COCCn1cccc(C=O)c1=O 82664216 168177013 /nfs/dbraw/zinc/17/70/13/168177013.db2.gz CQVWKLZCYKAFCC-UHFFFAOYSA-N 0 0 181.191 0.307 40 0 ACABRN COCCn1c(C)ccc1CO 223746046 168177117 /nfs/dbraw/zinc/17/71/17/168177117.db2.gz OQUGKWYKXJKBFA-UHFFFAOYSA-N 0 0 169.224 0.935 40 0 ACABRN COCCn1c(=O)[nH]c2ncccc21 19594198 168177762 /nfs/dbraw/zinc/17/77/62/168177762.db2.gz GUURXTGXHPNGIE-UHFFFAOYSA-N 0 0 193.206 0.371 40 0 ACABRN COCCn1cccc1C(=O)OC 85346150 168177849 /nfs/dbraw/zinc/17/78/49/168177849.db2.gz KUARQIVEAVSUJP-UHFFFAOYSA-N 0 0 183.207 0.921 40 0 ACABRN COCOC(C)=O 1688094 168178431 /nfs/dbraw/zinc/17/84/31/168178431.db2.gz MDEDOIDXVJXDBW-UHFFFAOYSA-N 0 0 104.105 0.153 40 0 ACABRN COCOCOCOCOCOC 98181708 168178668 /nfs/dbraw/zinc/17/86/68/168178668.db2.gz VBVRQNRIUBCFDL-UHFFFAOYSA-N 0 0 196.199 0.133 40 0 ACABRN COCOCOCOCOC 98181707 168179013 /nfs/dbraw/zinc/17/90/13/168179013.db2.gz ZWVWZUHELWJLMG-UHFFFAOYSA-N 0 0 166.173 0.159 40 0 ACABRN COC[C@@H](C)NC(=O)C1CC1 22251134 168180337 /nfs/dbraw/zinc/18/03/37/168180337.db2.gz DOZRHJWNRNKCDP-ZCFIWIBFSA-N 0 0 157.213 0.548 40 0 ACABRN COC[C@@H](C)NC(C)=O 5674525 168180342 /nfs/dbraw/zinc/18/03/42/168180342.db2.gz DEMOIIRMYCGHMZ-RXMQYKEDSA-N 0 0 131.175 0.157 40 0 ACABRN COC[C@@H](C)NC(=O)c1cnco1 224062855 168181528 /nfs/dbraw/zinc/18/15/28/168181528.db2.gz YUNFYIPRBGYWJK-ZCFIWIBFSA-N 0 0 184.195 0.439 40 0 ACABRN COC[C@@H](O)C1(CO)CCCC1 96527345 168183091 /nfs/dbraw/zinc/18/30/91/168183091.db2.gz IOBJDLDGNMXGKS-MRVPVSSYSA-N 0 0 174.240 0.546 40 0 ACABRN COC[C@@H](O)COC(C)(C)C 4214407 168183178 /nfs/dbraw/zinc/18/31/78/168183178.db2.gz KCCPBJDUXBCOSN-SSDOTTSWSA-N 0 0 162.229 0.809 40 0 in-man ACABRN COC[C@@H](N)c1noc(C)n1 96509476 168183333 /nfs/dbraw/zinc/18/33/33/168183333.db2.gz WDYFRIHJGNJFLA-RXMQYKEDSA-N 0 0 157.173 0.024 40 0 ACABRN COC[C@@H](O)C1(CO)CCC1 96527296 168183647 /nfs/dbraw/zinc/18/36/47/168183647.db2.gz LAXGNIVYACLMIU-SSDOTTSWSA-N 0 0 160.213 0.156 40 0 ACABRN COC[C@@H](C)Oc1cc(N)[nH]n1 85224177 168183652 /nfs/dbraw/zinc/18/36/52/168183652.db2.gz AMARPLDTYHEUNQ-RXMQYKEDSA-N 0 0 171.200 0.406 40 0 ACABRN COC[C@@H](C)Nc1ccn(C)n1 53195333 168184078 /nfs/dbraw/zinc/18/40/78/168184078.db2.gz IRSCHWJMXFZINC-SSDOTTSWSA-N 0 0 169.228 0.867 40 0 ACABRN COC[C@@]1(C)C[C@@H]1CO 88158582 168184502 /nfs/dbraw/zinc/18/45/02/168184502.db2.gz YGVIKDZRWZDGBD-RNFRBKRXSA-N 0 0 130.187 0.651 40 0 ACABRN COC[C@@H]1CCCC[N@@H+]1CC(=O)[O-] 79390454 168184531 /nfs/dbraw/zinc/18/45/31/168184531.db2.gz PYINVSNOSFWOLZ-QMMMGPOBSA-N 0 0 187.239 0.572 40 0 ACABRN COC[C@@H]1C[NH2+]Cc2ccnn2C1 105475565 168184748 /nfs/dbraw/zinc/18/47/48/168184748.db2.gz BTKZRGIGMQPSQD-MRVPVSSYSA-N 0 0 181.239 0.249 40 0 ACABRN COC[C@@H]1CC[N@H+](CC(=O)[O-])C1 79390450 168184826 /nfs/dbraw/zinc/18/48/26/168184826.db2.gz VGQPFDICEPFSME-SSDOTTSWSA-N 0 0 173.212 0.039 40 0 ACABRN COC[C@@H]1C[NH2+]Cc2nn(C)cc21 306139543 168184922 /nfs/dbraw/zinc/18/49/22/168184922.db2.gz SZWNXOBUCAWVTA-ZETCQYMHSA-N 0 0 181.239 0.253 40 0 ACABRN COC[C@@H]1CCC[N@H+](CC(=O)[O-])C1 79390457 168185028 /nfs/dbraw/zinc/18/50/28/168185028.db2.gz BNJKAULHLLVKPK-MRVPVSSYSA-N 0 0 187.239 0.429 40 0 ACABRN COC[C@@H]1CCCO1 388222 168185233 /nfs/dbraw/zinc/18/52/33/168185233.db2.gz IEOPZUMPHCZMCS-LURJTMIESA-N 0 0 116.160 0.812 40 0 ACABRN COC[C@@H]1CCC[N@@H+]1CC(=O)[O-] 79390447 168185333 /nfs/dbraw/zinc/18/53/33/168185333.db2.gz KXISAJQFLBAMKS-ZETCQYMHSA-N 0 0 173.212 0.182 40 0 ACABRN COC[C@@H]1C[NH2+]Cc2nccn2C1 107492381 168185339 /nfs/dbraw/zinc/18/53/39/168185339.db2.gz WMVKGATVSVFMMT-MRVPVSSYSA-N 0 0 181.239 0.249 40 0 ACABRN COC[C@@H]1C[NH2+]Cc2cn(C)nc21 306127534 168185551 /nfs/dbraw/zinc/18/55/51/168185551.db2.gz GAVVNGDSFZNJHB-QMMMGPOBSA-N 0 0 181.239 0.253 40 0 ACABRN COC[C@@]1(C)C[C@H]1CO 88158584 168185964 /nfs/dbraw/zinc/18/59/64/168185964.db2.gz YGVIKDZRWZDGBD-NKWVEPMBSA-N 0 0 130.187 0.651 40 0 ACABRN COC[C@H](C)NC(C)=O 5671490 168186760 /nfs/dbraw/zinc/18/67/60/168186760.db2.gz DEMOIIRMYCGHMZ-YFKPBYRVSA-N 0 0 131.175 0.157 40 0 ACABRN COC[C@H](C)NC(=O)C1CC1 22251138 168188004 /nfs/dbraw/zinc/18/80/04/168188004.db2.gz DOZRHJWNRNKCDP-LURJTMIESA-N 0 0 157.213 0.548 40 0 ACABRN COC[C@H](C)NC(=O)c1cnco1 224062907 168188034 /nfs/dbraw/zinc/18/80/34/168188034.db2.gz YUNFYIPRBGYWJK-LURJTMIESA-N 0 0 184.195 0.439 40 0 ACABRN COC[C@H](C)Oc1cc(N)[nH]n1 85224174 168189158 /nfs/dbraw/zinc/18/91/58/168189158.db2.gz AMARPLDTYHEUNQ-YFKPBYRVSA-N 0 0 171.200 0.406 40 0 ACABRN COC[C@H](C)Nc1ccn(C)n1 53195332 168190075 /nfs/dbraw/zinc/19/00/75/168190075.db2.gz IRSCHWJMXFZINC-ZETCQYMHSA-N 0 0 169.228 0.867 40 0 ACABRN COC[C@H](O)COC(C)(C)C 72266789 168190685 /nfs/dbraw/zinc/19/06/85/168190685.db2.gz KCCPBJDUXBCOSN-ZETCQYMHSA-N 0 0 162.229 0.809 40 0 in-man ACABRN COC[C@H]1CC[N@H+](CC(=O)[O-])C1 79390451 168190710 /nfs/dbraw/zinc/19/07/10/168190710.db2.gz VGQPFDICEPFSME-ZETCQYMHSA-N 0 0 173.212 0.039 40 0 ACABRN COC[C@H](N)c1noc(C)n1 96509477 168191060 /nfs/dbraw/zinc/19/10/60/168191060.db2.gz WDYFRIHJGNJFLA-YFKPBYRVSA-N 0 0 157.173 0.024 40 0 ACABRN COC[C@H](O)C1(CO)CCCC1 96527343 168191274 /nfs/dbraw/zinc/19/12/74/168191274.db2.gz IOBJDLDGNMXGKS-QMMMGPOBSA-N 0 0 174.240 0.546 40 0 ACABRN COC[C@H]1CCCO1 388221 168191434 /nfs/dbraw/zinc/19/14/34/168191434.db2.gz IEOPZUMPHCZMCS-ZCFIWIBFSA-N 0 0 116.160 0.812 40 0 ACABRN COC[C@H]1CCC[N@H+](CC(=O)[O-])C1 79390459 168191445 /nfs/dbraw/zinc/19/14/45/168191445.db2.gz BNJKAULHLLVKPK-QMMMGPOBSA-N 0 0 187.239 0.429 40 0 ACABRN COC[C@H]1CCCC[N@@H+]1CC(=O)[O-] 79390456 168191642 /nfs/dbraw/zinc/19/16/42/168191642.db2.gz PYINVSNOSFWOLZ-MRVPVSSYSA-N 0 0 187.239 0.572 40 0 ACABRN COC[C@H]1CCC[N@@H+]1CC(=O)[O-] 79390448 168191859 /nfs/dbraw/zinc/19/18/59/168191859.db2.gz KXISAJQFLBAMKS-SSDOTTSWSA-N 0 0 173.212 0.182 40 0 ACABRN COC[C@H](O)C1(CO)CCC1 96527294 168191938 /nfs/dbraw/zinc/19/19/38/168191938.db2.gz LAXGNIVYACLMIU-ZETCQYMHSA-N 0 0 160.213 0.156 40 0 ACABRN COCc1cc(C)cc(=O)[nH]1 17301768 168192515 /nfs/dbraw/zinc/19/25/15/168192515.db2.gz LYGBEHLNVOLLAO-UHFFFAOYSA-N 0 0 153.181 0.830 40 0 ACABRN COC[C@]1(C)C[C@@H]1CO 88158583 168192794 /nfs/dbraw/zinc/19/27/94/168192794.db2.gz YGVIKDZRWZDGBD-RQJHMYQMSA-N 0 0 130.187 0.651 40 0 ACABRN COCc1cc(=O)[nH]c(COC)n1 39297595 168193090 /nfs/dbraw/zinc/19/30/90/168193090.db2.gz VOGSVUQENSCLHU-UHFFFAOYSA-N 0 0 184.195 0.063 40 0 ACABRN COCc1cc(=O)[nH]c(C2CC2)n1 51700024 168193332 /nfs/dbraw/zinc/19/33/32/168193332.db2.gz GECBLGDGARIYSP-UHFFFAOYSA-N 0 0 180.207 0.794 40 0 ACABRN COC[C@]1(C)C[C@H]1CO 88158585 168193520 /nfs/dbraw/zinc/19/35/20/168193520.db2.gz YGVIKDZRWZDGBD-BQBZGAKWSA-N 0 0 130.187 0.651 40 0 ACABRN COCc1cc(C(N)=O)ccc1OC 34925249 168193582 /nfs/dbraw/zinc/19/35/82/168193582.db2.gz UHVBCNNTACOPDM-UHFFFAOYSA-N 0 0 195.218 0.941 40 0 ACABRN COCc1cc(=O)n2c(n1)SCC2 10382089 168193596 /nfs/dbraw/zinc/19/35/96/168193596.db2.gz OTRVDCZBEGLKHL-UHFFFAOYSA-N 0 0 198.247 0.495 40 0 ACABRN COCc1cc(N)n(C)n1 26512024 168194142 /nfs/dbraw/zinc/19/41/42/168194142.db2.gz KJASFPYFMYPMHS-UHFFFAOYSA-N 0 0 141.174 0.149 40 0 ACABRN COCc1cc(CO)[nH]n1 72226151 168194159 /nfs/dbraw/zinc/19/41/59/168194159.db2.gz MHWXQEPTCMWOMR-UHFFFAOYSA-N 0 0 142.158 0.048 40 0 ACABRN COCc1cc(N)nc([C@H](C)OC)n1 86590768 168194281 /nfs/dbraw/zinc/19/42/81/168194281.db2.gz IPFXNWFMMFFFCP-LURJTMIESA-N 0 0 197.238 0.913 40 0 ACABRN COCc1cnc2n1CCN[C@@H]2C 306124817 168194423 /nfs/dbraw/zinc/19/44/23/168194423.db2.gz CAGGCIGZVMVKQB-SSDOTTSWSA-N 0 0 181.239 0.694 40 0 ACABRN COCc1ccc(N)cc1C(N)=O 72209212 168194783 /nfs/dbraw/zinc/19/47/83/168194783.db2.gz PRTWBZMNNCQRRJ-UHFFFAOYSA-N 0 0 180.207 0.514 40 0 ACABRN COCc1cc(N)on1 26512604 168194824 /nfs/dbraw/zinc/19/48/24/168194824.db2.gz AHVPKQBVXKQCOK-UHFFFAOYSA-N 0 0 128.131 0.403 40 0 ACABRN COCc1cncnc1N 26440874 168194859 /nfs/dbraw/zinc/19/48/59/168194859.db2.gz BKIFZZIRSOCVGG-UHFFFAOYSA-N 0 0 139.158 0.205 40 0 ACABRN COCc1cc(N)nc(COC)n1 51697322 168194944 /nfs/dbraw/zinc/19/49/44/168194944.db2.gz JZMYXVUTBKQFPS-UHFFFAOYSA-N 0 0 183.211 0.352 40 0 in-vitro ACABRN COCc1cccc(N)c1N 39118221 168194994 /nfs/dbraw/zinc/19/49/94/168194994.db2.gz NALYLNXLDCVXJX-UHFFFAOYSA-N 0 0 152.197 0.997 40 0 ACABRN COCc1cnccn1 5997972 168195062 /nfs/dbraw/zinc/19/50/62/168195062.db2.gz DXLUAQMRYDUZCJ-UHFFFAOYSA-N 0 0 124.143 0.623 40 0 ACABRN COCc1cc(N)nc([C@@H](C)OC)n1 86590769 168195101 /nfs/dbraw/zinc/19/51/01/168195101.db2.gz IPFXNWFMMFFFCP-ZCFIWIBFSA-N 0 0 197.238 0.913 40 0 ACABRN COCc1cnc2n1CCN[C@H]2C 306124818 168195127 /nfs/dbraw/zinc/19/51/27/168195127.db2.gz CAGGCIGZVMVKQB-ZETCQYMHSA-N 0 0 181.239 0.694 40 0 ACABRN COCc1cnc(C)nc1N 3133995 168195201 /nfs/dbraw/zinc/19/52/01/168195201.db2.gz NQHSRVYHHWWPCZ-UHFFFAOYSA-N 0 0 153.185 0.514 40 0 ACABRN COCc1cc(CO)nn1C 72226159 168195240 /nfs/dbraw/zinc/19/52/40/168195240.db2.gz OYTNERSCJWTAAJ-UHFFFAOYSA-N 0 0 156.185 0.059 40 0 ACABRN COCc1nc(C2CC2)cc(=O)[nH]1 71003507 168196210 /nfs/dbraw/zinc/19/62/10/168196210.db2.gz KHUQPJARXXHKQS-UHFFFAOYSA-N 0 0 180.207 0.794 40 0 ACABRN COCc1nnc([C@@H](C)N)o1 50284275 168196898 /nfs/dbraw/zinc/19/68/98/168196898.db2.gz JDRLZVMHKIKAIQ-SCSAIBSYSA-N 0 0 157.173 0.236 40 0 ACABRN COCc1nn(C)c(N)c1C 26511986 168197066 /nfs/dbraw/zinc/19/70/66/168197066.db2.gz OWLGJFIKESROSW-UHFFFAOYSA-N 0 0 155.201 0.457 40 0 ACABRN COCc1nc2c(N)cccn2n1 65284178 168197486 /nfs/dbraw/zinc/19/74/86/168197486.db2.gz BWEQLVHFHARVQM-UHFFFAOYSA-N 0 0 178.195 0.458 40 0 ACABRN COCn1cnc2c(F)ncnc21 1872981 168198329 /nfs/dbraw/zinc/19/83/29/168198329.db2.gz VPVDIAOUMBIZQE-UHFFFAOYSA-N 0 0 182.158 0.569 40 0 ACABRN COCn1ccc(C=O)n1 66347178 168198457 /nfs/dbraw/zinc/19/84/57/168198457.db2.gz QNUINGUWIGWHOH-UHFFFAOYSA-N 0 0 140.142 0.300 40 0 ACABRN CON(C)C(=O)Cc1cccnc1 113751659 168198496 /nfs/dbraw/zinc/19/84/96/168198496.db2.gz CVMOWVBFAGMXJB-UHFFFAOYSA-N 0 0 180.207 0.644 40 0 ACABRN COCc1noc(N)c1C 26512578 168198934 /nfs/dbraw/zinc/19/89/34/168198934.db2.gz COCSBCKCJKIMSS-UHFFFAOYSA-N 0 0 142.158 0.712 40 0 ACABRN CON(C)C(=O)C1=CCC1 217791930 168198953 /nfs/dbraw/zinc/19/89/53/168198953.db2.gz MSHYIPNDLDDNEL-UHFFFAOYSA-N 0 0 141.170 0.726 40 0 ACABRN CON1C(=O)c2ccccc2S1=O 1725168 168199571 /nfs/dbraw/zinc/19/95/71/168199571.db2.gz UJBHKTAWGJNRKH-UHFFFAOYSA-N 0 0 197.215 0.726 40 0 ACABRN CON=O 64858416 168199583 /nfs/dbraw/zinc/19/95/83/168199583.db2.gz BLLFVUPNHCTMSV-UHFFFAOYSA-N 0 0 61.040 0.314 40 0 in-vitro ACABRN CON(C)C(=O)c1cc(C)on1 39113350 168199621 /nfs/dbraw/zinc/19/96/21/168199621.db2.gz HTBHHCWUGFRTMB-UHFFFAOYSA-N 0 0 170.168 0.616 40 0 ACABRN CON(C)C(=O)[C@@H]1CC1(F)F 115927903 168199637 /nfs/dbraw/zinc/19/96/37/168199637.db2.gz FYLMKTMZAFPDQJ-BYPYZUCNSA-N 0 0 165.139 0.661 40 0 ACABRN CON(C)C(=O)c1ccn(C)n1 66348692 168199726 /nfs/dbraw/zinc/19/97/26/168199726.db2.gz WFPRMBBULIQPAQ-UHFFFAOYSA-N 0 0 169.184 0.054 40 0 ACABRN CON(C)C(=O)[C@H]1C[C@@H]1C 45795772 168199957 /nfs/dbraw/zinc/19/99/57/168199957.db2.gz LNBSKUKOUFBCTO-WDSKDSINSA-N 0 0 143.186 0.662 40 0 ACABRN CON(C)C(=O)c1cncnc1 80443504 168199985 /nfs/dbraw/zinc/19/99/85/168199985.db2.gz MSEDKFGMGPCVAF-UHFFFAOYSA-N 0 0 167.168 0.110 40 0 in-vitro ACABRN CON(C)C(=O)c1ccc(F)cn1 98175423 168200015 /nfs/dbraw/zinc/20/00/15/168200015.db2.gz PNCQADGCPAWJJM-UHFFFAOYSA-N 0 0 184.170 0.854 40 0 in-vitro ACABRN CON(C)C(=O)[C@@H]1CCC(=O)C1 107270262 168200092 /nfs/dbraw/zinc/20/00/92/168200092.db2.gz DHFFXBUMUIIWNB-ZCFIWIBFSA-N 0 0 171.196 0.375 40 0 ACABRN CON(C)C(=O)c1ncccn1 118607529 168200190 /nfs/dbraw/zinc/20/01/90/168200190.db2.gz FUGJLHFTIKRNSG-UHFFFAOYSA-N 0 0 167.168 0.110 40 0 ACABRN CON(C)C(=O)c1ccnn1C 70158290 168200300 /nfs/dbraw/zinc/20/03/00/168200300.db2.gz MZOZKKGHPNKCAI-UHFFFAOYSA-N 0 0 169.184 0.054 40 0 ACABRN CON(C)C(=O)[C@@H]1C[C@H]1C 45795773 168200475 /nfs/dbraw/zinc/20/04/75/168200475.db2.gz LNBSKUKOUFBCTO-PHDIDXHHSA-N 0 0 143.186 0.662 40 0 ACABRN CON(C)C(=O)c1ccc(C)[nH]c1=O 238347651 168200498 /nfs/dbraw/zinc/20/04/98/168200498.db2.gz BPWZJJMJLFRGMS-UHFFFAOYSA-N 0 0 196.206 0.317 40 0 ACABRN CON(C)C(=O)c1cccnc1F 88189900 168200535 /nfs/dbraw/zinc/20/05/35/168200535.db2.gz IJFAVSQQUDKQDH-UHFFFAOYSA-N 0 0 184.170 0.854 40 0 ACABRN CON(C)C(=O)c1nccs1 90556484 168200550 /nfs/dbraw/zinc/20/05/50/168200550.db2.gz ARILZOAFLUMHJC-UHFFFAOYSA-N 0 0 172.209 0.777 40 0 in-vitro ACABRN CON(C)C(=O)c1cn[nH]c1 40438133 168200553 /nfs/dbraw/zinc/20/05/53/168200553.db2.gz ZQQDUGSZDNPOTN-UHFFFAOYSA-N 0 0 155.157 0.043 40 0 ACABRN CON(C)C(=O)[C@@H]1C[C@@H]1C 45795774 168200589 /nfs/dbraw/zinc/20/05/89/168200589.db2.gz LNBSKUKOUFBCTO-NTSWFWBYSA-N 0 0 143.186 0.662 40 0 ACABRN CON(C)C(=O)[C@H]1CC1(F)F 115927906 168200683 /nfs/dbraw/zinc/20/06/83/168200683.db2.gz FYLMKTMZAFPDQJ-SCSAIBSYSA-N 0 0 165.139 0.661 40 0 ACABRN CON(C)C(=O)[C@H]1C[C@H]1C 45795771 168200725 /nfs/dbraw/zinc/20/07/25/168200725.db2.gz LNBSKUKOUFBCTO-RITPCOANSA-N 0 0 143.186 0.662 40 0 ACABRN CON(C)C(=O)[C@H]1CCC(=O)C1 107270265 168200751 /nfs/dbraw/zinc/20/07/51/168200751.db2.gz DHFFXBUMUIIWNB-LURJTMIESA-N 0 0 171.196 0.375 40 0 ACABRN CON(C)C(=O)c1ccc[nH]c1=O 115217399 168200923 /nfs/dbraw/zinc/20/09/23/168200923.db2.gz GWPGJOHZRNCZJN-UHFFFAOYSA-N 0 0 182.179 0.421 40 0 ACABRN CON(C)C(=O)c1ccnc(F)c1 41039471 168200931 /nfs/dbraw/zinc/20/09/31/168200931.db2.gz XGSPKFDDCSLJQT-UHFFFAOYSA-N 0 0 184.170 0.854 40 0 ACABRN CON(C)C(=O)c1cc2n(n1)CCC2 141057288 168200968 /nfs/dbraw/zinc/20/09/68/168200968.db2.gz FWHHOSCDELSADD-UHFFFAOYSA-N 0 0 195.222 0.463 40 0 ACABRN CON(C)C(=O)c1ccncn1 118603214 168201166 /nfs/dbraw/zinc/20/11/66/168201166.db2.gz AZOOOOYRFMRYFE-UHFFFAOYSA-N 0 0 167.168 0.110 40 0 ACABRN COP(=O)(CC1=NCCO1)OC 5511816 168201536 /nfs/dbraw/zinc/20/15/36/168201536.db2.gz QTIVQVIKUHOMRZ-UHFFFAOYSA-N 0 0 193.139 0.901 40 0 ACABRN COP(=O)(CC(=O)CCO)OC 5511810 168201947 /nfs/dbraw/zinc/20/19/47/168201947.db2.gz XTOZSTZEHNEICM-UHFFFAOYSA-N 0 0 196.139 0.424 40 0 ACABRN CONC(=O)Cc1ccccc1 1869939 168201990 /nfs/dbraw/zinc/20/19/90/168201990.db2.gz GGLGESNCXBFOSN-UHFFFAOYSA-N 0 0 165.192 0.907 40 0 ACABRN COP(=O)(C[C@@H](C)NN)OC 104561008 168202166 /nfs/dbraw/zinc/20/21/66/168202166.db2.gz AQBKHEQEXUYFJI-RXMQYKEDSA-N 0 0 182.160 0.324 40 0 ACABRN CONC1CC1 40448586 168202355 /nfs/dbraw/zinc/20/23/55/168202355.db2.gz LWDPMXFZVKVKGZ-UHFFFAOYSA-N 0 0 87.122 0.300 40 0 ACABRN CONC(=O)Cc1cccc(OC)c1 1869941 168202626 /nfs/dbraw/zinc/20/26/26/168202626.db2.gz LYJGDAMWOLDEPK-UHFFFAOYSA-N 0 0 195.218 0.915 40 0 ACABRN CONC(C)=S 2531038 168202649 /nfs/dbraw/zinc/20/26/49/168202649.db2.gz YQLHUYWGEFKDJY-UHFFFAOYSA-N 0 0 105.162 0.485 40 0 ACABRN COP(=O)(C[C@H](C)NN)OC 104561004 168202888 /nfs/dbraw/zinc/20/28/88/168202888.db2.gz AQBKHEQEXUYFJI-YFKPBYRVSA-N 0 0 182.160 0.324 40 0 ACABRN CONS(=O)(=O)c1ccccc1 1704264 168202903 /nfs/dbraw/zinc/20/29/03/168202903.db2.gz ARFKGONNPZNFOM-UHFFFAOYSA-N 0 0 187.220 0.526 40 0 in-vitro ACABRN COP(N)(=O)OC 5997993 168203151 /nfs/dbraw/zinc/20/31/51/168203151.db2.gz IPZOLVGIGPKBJL-UHFFFAOYSA-N 0 0 125.064 0.346 40 0 ACABRN COP(=O)(OC)N(C)C 1846017 168203168 /nfs/dbraw/zinc/20/31/68/168203168.db2.gz NEVPGZLSKXATIM-UHFFFAOYSA-N 0 0 153.118 0.949 40 0 ACABRN COP(=O)(OC)C1CC(O)C1 96509183 168203337 /nfs/dbraw/zinc/20/33/37/168203337.db2.gz OZTQJVMKIKZTDV-UHFFFAOYSA-N 0 0 180.140 0.996 40 0 ACABRN CO[C@@H](O)C(F)(F)Cl 72265681 168203791 /nfs/dbraw/zinc/20/37/91/168203791.db2.gz XZJQWLAQMFMXTC-UWTATZPHSA-N 0 0 146.520 0.783 40 0 ACABRN CO[C@@H](C)c1noc(CN)n1 72417680 168203891 /nfs/dbraw/zinc/20/38/91/168203891.db2.gz NMQGVCOWNSRMSZ-BYPYZUCNSA-N 0 0 157.173 0.236 40 0 ACABRN CO[C@@H]1C(=O)C[C@H](OC)O[C@H]1C 5431157 168203979 /nfs/dbraw/zinc/20/39/79/168203979.db2.gz KOQNSXZGLJKKNF-ARDNSNSESA-N 0 0 174.196 0.352 40 0 ACABRN CO[C@@H](C)c1noc([C@H](C)N)n1 86573902 168204120 /nfs/dbraw/zinc/20/41/20/168204120.db2.gz MBGLYKNVQICAKL-WHFBIAKZSA-N 0 0 171.200 0.797 40 0 ACABRN CO[C@@H](C)c1noc([C@@H](C)N)n1 86573900 168204219 /nfs/dbraw/zinc/20/42/19/168204219.db2.gz MBGLYKNVQICAKL-UHNVWZDZSA-N 0 0 171.200 0.797 40 0 ACABRN CO[C@@H](CO)NC(=O)OC(C)(C)C 39091147 168204450 /nfs/dbraw/zinc/20/44/50/168204450.db2.gz WOUPEUOOKULCDC-LURJTMIESA-N 0 0 191.227 0.476 40 0 ACABRN CO[C@@H](C)c1nsc(N)n1 86574246 168204697 /nfs/dbraw/zinc/20/46/97/168204697.db2.gz MWIYSNQRZYVAFA-VKHMYHEASA-N 0 0 159.214 0.828 40 0 in-vitro ACABRN CO[C@@H]1C(=O)C[C@H](OC)O[C@@H]1C 5431154 168204764 /nfs/dbraw/zinc/20/47/64/168204764.db2.gz KOQNSXZGLJKKNF-NJUXHZRNSA-N 0 0 174.196 0.352 40 0 ACABRN CO[C@@H](C)c1cnn(CCO)c1C 72219898 168204806 /nfs/dbraw/zinc/20/48/06/168204806.db2.gz XUMUELUXCKZYTC-QMMMGPOBSA-N 0 0 184.239 0.891 40 0 ACABRN CO[C@@H](CCO)C(=O)N1CCCC1 217610125 168204980 /nfs/dbraw/zinc/20/49/80/168204980.db2.gz XAGRWLKAFPFQJU-QMMMGPOBSA-N 0 0 187.239 0.006 40 0 ACABRN CO[C@@H](C)c1nccc(N)n1 86590681 168205088 /nfs/dbraw/zinc/20/50/88/168205088.db2.gz UAPNIJQMNHSPOA-YFKPBYRVSA-N 0 0 153.185 0.766 40 0 ACABRN CO[C@@H]1CCC1=O 39234847 168205334 /nfs/dbraw/zinc/20/53/34/168205334.db2.gz MUXSJXRJPCNHLM-RXMQYKEDSA-N 0 0 100.117 0.364 40 0 ACABRN CO[C@@H]1CCC(=O)CO1 5998161 168205466 /nfs/dbraw/zinc/20/54/66/168205466.db2.gz FTXYSBCGJOVRMJ-LURJTMIESA-N 0 0 130.143 0.338 40 0 ACABRN CO[C@@H]1CCCN1C=O 14684421 168205536 /nfs/dbraw/zinc/20/55/36/168205536.db2.gz DIMCOLKYJNAEQA-ZCFIWIBFSA-N 0 0 129.159 0.211 40 0 ACABRN CO[C@@H]1CCCC[C@H]1[NH2+]CC(=O)[O-] 37251111 168205726 /nfs/dbraw/zinc/20/57/26/168205726.db2.gz KDJGKZQHINAHKY-HTQZYQBOSA-N 0 0 187.239 0.618 40 0 ACABRN CO[C@@H]1CCCC[C@H]1NN 104567845 168206229 /nfs/dbraw/zinc/20/62/29/168206229.db2.gz PMAQRYZQTSYBCT-RNFRBKRXSA-N 0 0 144.218 0.407 40 0 ACABRN CO[C@@H]1CCCC[C@@H]1NN 104567836 168206283 /nfs/dbraw/zinc/20/62/83/168206283.db2.gz PMAQRYZQTSYBCT-NKWVEPMBSA-N 0 0 144.218 0.407 40 0 ACABRN CO[C@@H]1CCCC[C@H]1[C@H]([NH3+])C(=O)[O-] 5464004 168206370 /nfs/dbraw/zinc/20/63/70/168206370.db2.gz IEXKLDGSEOHRLK-PRJMDXOYSA-N 0 0 187.239 0.604 40 0 ACABRN CO[C@@H]1CCCCN1C=O 3860551 168206388 /nfs/dbraw/zinc/20/63/88/168206388.db2.gz GMXVFNHJKDDELJ-SSDOTTSWSA-N 0 0 143.186 0.601 40 0 ACABRN CO[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)[O-] 37251107 168206583 /nfs/dbraw/zinc/20/65/83/168206583.db2.gz KDJGKZQHINAHKY-JGVFFNPUSA-N 0 0 187.239 0.618 40 0 ACABRN CO[C@@H]1CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 5463999 168206689 /nfs/dbraw/zinc/20/66/89/168206689.db2.gz IEXKLDGSEOHRLK-RNJXMRFFSA-N 0 0 187.239 0.604 40 0 ACABRN CO[C@@H]1CCC[C@@H]1[NH2+]CC(=O)[O-] 50373448 168206810 /nfs/dbraw/zinc/20/68/10/168206810.db2.gz SFSHWKIUVAGAGS-NKWVEPMBSA-N 0 0 173.212 0.228 40 0 ACABRN CO[C@@H]1CCC[N@H+](CC(=O)[O-])C1 79390452 168206842 /nfs/dbraw/zinc/20/68/42/168206842.db2.gz AUOYFSPNDUPIBC-SSDOTTSWSA-N 0 0 173.212 0.182 40 0 ACABRN CO[C@@H]1CCN(c2nc(N)cs2)C1 103694695 168207203 /nfs/dbraw/zinc/20/72/03/168207203.db2.gz BYACMRSTELWUOS-ZCFIWIBFSA-N 0 0 199.279 0.950 40 0 ACABRN CO[C@@H]1CC[C@@H](CO)O1 1852105 168208013 /nfs/dbraw/zinc/20/80/13/168208013.db2.gz RPEIVOIQDNFJSY-WDSKDSINSA-N 0 0 132.159 0.130 40 0 ACABRN CO[C@@H]1CCC[C@H]1[NH2+]CC(=O)[O-] 50373450 168208819 /nfs/dbraw/zinc/20/88/19/168208819.db2.gz SFSHWKIUVAGAGS-RNFRBKRXSA-N 0 0 173.212 0.228 40 0 ACABRN CO[C@@H]1CC[C@H](CO)O1 2022774 168208910 /nfs/dbraw/zinc/20/89/10/168208910.db2.gz RPEIVOIQDNFJSY-RITPCOANSA-N 0 0 132.159 0.130 40 0 ACABRN CO[C@@H]1CNCC1(F)F 238330174 168209938 /nfs/dbraw/zinc/20/99/38/168209938.db2.gz XXXYMMDZKGHQBT-SCSAIBSYSA-N 0 0 137.129 0.240 40 0 ACABRN CO[C@@H]1C[NH2+]C[C@H](CCC(=O)[O-])C1 95347932 168210067 /nfs/dbraw/zinc/21/00/67/168210067.db2.gz ALLFEUSEIXVTKM-SFYZADRCSA-N 0 0 187.239 0.476 40 0 ACABRN CO[C@@H]1CS[C@H](CO)O1 39089104 168210166 /nfs/dbraw/zinc/21/01/66/168210166.db2.gz LHBJRSXVTINARH-CRCLSJGQSA-N 0 0 150.199 0.041 40 0 in-vitro ACABRN CO[C@@H]1C[NH2+]C[C@@H](CCC(=O)[O-])C1 95347930 168210758 /nfs/dbraw/zinc/21/07/58/168210758.db2.gz ALLFEUSEIXVTKM-YUMQZZPRSA-N 0 0 187.239 0.476 40 0 ACABRN CO[C@@H]1[C@@H](C(=O)[O-])[NH2+][C@H]2CCC[C@@H]21 26899313 168211044 /nfs/dbraw/zinc/21/10/44/168211044.db2.gz JDFKNYRBBHGRDI-XAMCCFCMSA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@@]12CCC[C@@H]1S(=O)(=O)C2 5052415 168211477 /nfs/dbraw/zinc/21/14/77/168211477.db2.gz CQRHCLRPZLRCPK-NKWVEPMBSA-N 0 0 176.237 0.353 40 0 ACABRN CO[C@@]12CCC[C@H]1S(=O)(=O)C2 1725393 168212465 /nfs/dbraw/zinc/21/24/65/168212465.db2.gz CQRHCLRPZLRCPK-RNFRBKRXSA-N 0 0 176.237 0.353 40 0 ACABRN CO[C@@]1(C)CCC(=O)O1 5369658 168212622 /nfs/dbraw/zinc/21/26/22/168212622.db2.gz UFWOAJCTIVFURG-ZCFIWIBFSA-N 0 0 130.143 0.686 40 0 ACABRN CO[C@H](C)COC[C@@H](C)O 2019638 168213292 /nfs/dbraw/zinc/21/32/92/168213292.db2.gz FOLPKOWCPVGUCA-RNFRBKRXSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CO[C@H](C)c1nsc(N)n1 86574247 168213454 /nfs/dbraw/zinc/21/34/54/168213454.db2.gz MWIYSNQRZYVAFA-GSVOUGTGSA-N 0 0 159.214 0.828 40 0 in-vitro ACABRN CO[C@H](C)CO[C@H](C)CO 2009600 168213473 /nfs/dbraw/zinc/21/34/73/168213473.db2.gz CUDYYMUUJHLCGZ-RNFRBKRXSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CO[C@H](CO)NC(=O)OC(C)(C)C 39091146 168213807 /nfs/dbraw/zinc/21/38/07/168213807.db2.gz WOUPEUOOKULCDC-ZCFIWIBFSA-N 0 0 191.227 0.476 40 0 ACABRN CO[C@H](C)COC[C@H](C)O 2019637 168213859 /nfs/dbraw/zinc/21/38/59/168213859.db2.gz FOLPKOWCPVGUCA-NKWVEPMBSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CO[C@H](C)c1nccc(N)n1 86590688 168214110 /nfs/dbraw/zinc/21/41/10/168214110.db2.gz UAPNIJQMNHSPOA-RXMQYKEDSA-N 0 0 153.185 0.766 40 0 ACABRN CO[C@H](C)c1noc([C@@H](C)N)n1 86573901 168214204 /nfs/dbraw/zinc/21/42/04/168214204.db2.gz MBGLYKNVQICAKL-RFZPGFLSSA-N 0 0 171.200 0.797 40 0 ACABRN CO[C@H](CCO)C(=O)N1CCCC1 217610201 168214219 /nfs/dbraw/zinc/21/42/19/168214219.db2.gz XAGRWLKAFPFQJU-MRVPVSSYSA-N 0 0 187.239 0.006 40 0 ACABRN CO[C@H](C)c1noc(CN)n1 72417681 168214254 /nfs/dbraw/zinc/21/42/54/168214254.db2.gz NMQGVCOWNSRMSZ-SCSAIBSYSA-N 0 0 157.173 0.236 40 0 ACABRN CO[C@H](C)c1noc([C@H](C)N)n1 86573903 168214496 /nfs/dbraw/zinc/21/44/96/168214496.db2.gz MBGLYKNVQICAKL-CRCLSJGQSA-N 0 0 171.200 0.797 40 0 ACABRN CO[C@H](C)CO[C@@H](C)CO 2009598 168214524 /nfs/dbraw/zinc/21/45/24/168214524.db2.gz CUDYYMUUJHLCGZ-NKWVEPMBSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CO[C@H](C)c1cnn(CCO)c1C 72219897 168214553 /nfs/dbraw/zinc/21/45/53/168214553.db2.gz XUMUELUXCKZYTC-MRVPVSSYSA-N 0 0 184.239 0.891 40 0 ACABRN CO[C@H]1CCCC[C@@H]1[NH2+]CC(=O)[O-] 37251109 168214665 /nfs/dbraw/zinc/21/46/65/168214665.db2.gz KDJGKZQHINAHKY-YUMQZZPRSA-N 0 0 187.239 0.618 40 0 ACABRN CO[C@H]1CCCC[C@@H]1NN 104567841 168214694 /nfs/dbraw/zinc/21/46/94/168214694.db2.gz PMAQRYZQTSYBCT-BQBZGAKWSA-N 0 0 144.218 0.407 40 0 ACABRN CO[C@H]1CCCC[C@H]1NN 104567849 168214727 /nfs/dbraw/zinc/21/47/27/168214727.db2.gz PMAQRYZQTSYBCT-RQJHMYQMSA-N 0 0 144.218 0.407 40 0 ACABRN CO[C@H]1CCCC[C@H]1[C@H]([NH3+])C(=O)[O-] 5464005 168214824 /nfs/dbraw/zinc/21/48/24/168214824.db2.gz IEXKLDGSEOHRLK-CSMHCCOUSA-N 0 0 187.239 0.604 40 0 ACABRN CO[C@H]1CCC[N@H+](CC(=O)[O-])C1 79390453 168215037 /nfs/dbraw/zinc/21/50/37/168215037.db2.gz AUOYFSPNDUPIBC-ZETCQYMHSA-N 0 0 173.212 0.182 40 0 ACABRN CO[C@H](O)C(F)(F)Cl 72265680 168215082 /nfs/dbraw/zinc/21/50/82/168215082.db2.gz XZJQWLAQMFMXTC-REOHCLBHSA-N 0 0 146.520 0.783 40 0 ACABRN CO[C@H]1CC(O)C[C@@H](OC)C1 95347545 168215465 /nfs/dbraw/zinc/21/54/65/168215465.db2.gz LGSMLWJSCSQCNV-IEESLHIDSA-N 0 0 160.213 0.561 40 0 ACABRN CO[C@H]1CC(=O)[C@H](OC)[C@@H](C)O1 5431160 168215486 /nfs/dbraw/zinc/21/54/86/168215486.db2.gz KOQNSXZGLJKKNF-LPBLVHEISA-N 0 0 174.196 0.352 40 0 ACABRN CO[C@H]1CCC1=O 39234848 168215504 /nfs/dbraw/zinc/21/55/04/168215504.db2.gz MUXSJXRJPCNHLM-YFKPBYRVSA-N 0 0 100.117 0.364 40 0 ACABRN CO[C@H]1CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 5464002 168215649 /nfs/dbraw/zinc/21/56/49/168215649.db2.gz IEXKLDGSEOHRLK-FXQIFTODSA-N 0 0 187.239 0.604 40 0 ACABRN CO[C@H]1CCCC[C@H]1[NH2+]CC(=O)[O-] 37251113 168215663 /nfs/dbraw/zinc/21/56/63/168215663.db2.gz KDJGKZQHINAHKY-SFYZADRCSA-N 0 0 187.239 0.618 40 0 ACABRN CO[C@H]1CCCCN1C=O 2539406 168215808 /nfs/dbraw/zinc/21/58/08/168215808.db2.gz GMXVFNHJKDDELJ-ZETCQYMHSA-N 0 0 143.186 0.601 40 0 ACABRN CO[C@H]1CCC(=O)CO1 5998286 168215929 /nfs/dbraw/zinc/21/59/29/168215929.db2.gz FTXYSBCGJOVRMJ-ZCFIWIBFSA-N 0 0 130.143 0.338 40 0 ACABRN CO[C@H]1CC(=O)[C@H](OC)[C@H](C)O1 5431163 168215942 /nfs/dbraw/zinc/21/59/42/168215942.db2.gz KOQNSXZGLJKKNF-UIISKDMLSA-N 0 0 174.196 0.352 40 0 ACABRN CO[C@H]1CCN(c2nc(N)cs2)C1 103694699 168216343 /nfs/dbraw/zinc/21/63/43/168216343.db2.gz BYACMRSTELWUOS-LURJTMIESA-N 0 0 199.279 0.950 40 0 ACABRN CO[C@H]1CCC[C@H]1[NH2+]CC(=O)[O-] 50373451 168216858 /nfs/dbraw/zinc/21/68/58/168216858.db2.gz SFSHWKIUVAGAGS-RQJHMYQMSA-N 0 0 173.212 0.228 40 0 ACABRN CO[C@H]1CCCN1C=O 2539405 168217551 /nfs/dbraw/zinc/21/75/51/168217551.db2.gz DIMCOLKYJNAEQA-LURJTMIESA-N 0 0 129.159 0.211 40 0 ACABRN CO[C@H]1CCC[C@@H]1[NH2+]CC(=O)[O-] 50373449 168217791 /nfs/dbraw/zinc/21/77/91/168217791.db2.gz SFSHWKIUVAGAGS-BQBZGAKWSA-N 0 0 173.212 0.228 40 0 ACABRN CO[C@H]1CC[C@H](CO)O1 1852107 168218202 /nfs/dbraw/zinc/21/82/02/168218202.db2.gz RPEIVOIQDNFJSY-PHDIDXHHSA-N 0 0 132.159 0.130 40 0 ACABRN CO[C@H]1C[NH2+][C@@H](c2nnc(C)[nH]2)C1 48630563 168218328 /nfs/dbraw/zinc/21/83/28/168218328.db2.gz HIGXKPGKAUHKNF-RNFRBKRXSA-N 0 0 182.227 0.163 40 0 ACABRN CO[C@H]1CS[C@H](CO)O1 39089105 168218783 /nfs/dbraw/zinc/21/87/83/168218783.db2.gz LHBJRSXVTINARH-RFZPGFLSSA-N 0 0 150.199 0.041 40 0 in-vitro ACABRN CO[C@H]1CNCC1(F)F 238358459 168218856 /nfs/dbraw/zinc/21/88/56/168218856.db2.gz XXXYMMDZKGHQBT-BYPYZUCNSA-N 0 0 137.129 0.240 40 0 ACABRN CO[C@H]1CC[C@@H](CO)O1 1852102 168218937 /nfs/dbraw/zinc/21/89/37/168218937.db2.gz RPEIVOIQDNFJSY-NTSWFWBYSA-N 0 0 132.159 0.130 40 0 ACABRN CO[C@H]1C[NH2+]C[C@@H](CCC(=O)[O-])C1 95347929 168219284 /nfs/dbraw/zinc/21/92/84/168219284.db2.gz ALLFEUSEIXVTKM-JGVFFNPUSA-N 0 0 187.239 0.476 40 0 ACABRN CO[C@H]1CC[C@@]([NH3+])(C(=O)[O-])CC1 100021791 168219450 /nfs/dbraw/zinc/21/94/50/168219450.db2.gz CZDTYMLTDRWGBJ-FKQCQYRASA-N 0 0 173.212 0.358 40 0 ACABRN CO[C@H]1C[NH2+]C[C@H](CCC(=O)[O-])C1 95347931 168219473 /nfs/dbraw/zinc/21/94/73/168219473.db2.gz ALLFEUSEIXVTKM-HTQZYQBOSA-N 0 0 187.239 0.476 40 0 ACABRN CO[C@H]1[C@H](CO)C1(C)C 96509572 168219789 /nfs/dbraw/zinc/21/97/89/168219789.db2.gz ZVCCFCGRBGACDR-WDSKDSINSA-N 0 0 130.187 0.650 40 0 ACABRN CO[C@H]1[C@@H](C(=O)[O-])[NH2+][C@H]2CCC[C@H]21 26899302 168219812 /nfs/dbraw/zinc/21/98/12/168219812.db2.gz JDFKNYRBBHGRDI-VGRMVHKJSA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@H]1[C@@H](C(=O)[O-])[NH2+][C@H]2CCC[C@@H]21 26899311 168219971 /nfs/dbraw/zinc/21/99/71/168219971.db2.gz JDFKNYRBBHGRDI-DKXJUACHSA-N 0 0 185.223 0.227 40 0 ACABRN CO[C@H]1[C@@H](CO)C1(C)C 96509571 168220056 /nfs/dbraw/zinc/22/00/56/168220056.db2.gz ZVCCFCGRBGACDR-RITPCOANSA-N 0 0 130.187 0.650 40 0 ACABRN CO[C@H]1OCC=C2OC(=O)C=C21 34567204 168220106 /nfs/dbraw/zinc/22/01/06/168220106.db2.gz VPGCSEQPAOOVGQ-QMMMGPOBSA-N 0 0 168.148 0.356 40 0 in-vitro ACABRN CO[C@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]12 40434451 168220325 /nfs/dbraw/zinc/22/03/25/168220325.db2.gz RNHBZJGMAYMLBE-XUTVFYLZSA-N 0 0 188.223 0.898 40 0 ACABRN CO[C@H]1[C@H](CO)C12CCOCC2 96509560 168220348 /nfs/dbraw/zinc/22/03/48/168220348.db2.gz CWMQEWNAKBANOG-YUMQZZPRSA-N 0 0 172.224 0.420 40 0 ACABRN CO[C@H]1[C@@H](CO)C12CCOCC2 96509562 168220524 /nfs/dbraw/zinc/22/05/24/168220524.db2.gz CWMQEWNAKBANOG-SFYZADRCSA-N 0 0 172.224 0.420 40 0 ACABRN CO[C@]12CCC[C@@H]1S(=O)(=O)C2 1725394 168221333 /nfs/dbraw/zinc/22/13/33/168221333.db2.gz CQRHCLRPZLRCPK-BQBZGAKWSA-N 0 0 176.237 0.353 40 0 ACABRN CO[C@]12CCC[C@H]1S(=O)(=O)C2 5052416 168221338 /nfs/dbraw/zinc/22/13/38/168221338.db2.gz CQRHCLRPZLRCPK-RQJHMYQMSA-N 0 0 176.237 0.353 40 0 ACABRN CO[C@]1(C)CCC(=O)O1 6482136 168221860 /nfs/dbraw/zinc/22/18/60/168221860.db2.gz UFWOAJCTIVFURG-LURJTMIESA-N 0 0 130.143 0.686 40 0 ACABRN COc1c(C)n(CCO)ccc1=O 1582373 168223296 /nfs/dbraw/zinc/22/32/96/168223296.db2.gz DRIHXDIRNKVFMV-UHFFFAOYSA-N 0 0 183.207 0.158 40 0 ACABRN COc1c(C)ccc[n+]1[O-] 79058000 168224002 /nfs/dbraw/zinc/22/40/02/168224002.db2.gz LETGPJBUDGPASO-UHFFFAOYSA-N 0 0 139.154 0.637 40 0 ACABRN COc1c(C)c(CO)nn1C 96509313 168224344 /nfs/dbraw/zinc/22/43/44/168224344.db2.gz FDZXBVNIIPNMET-UHFFFAOYSA-N 0 0 156.185 0.229 40 0 ACABRN COc1c(N)cnn1C 82836152 168224911 /nfs/dbraw/zinc/22/49/11/168224911.db2.gz IYHZZSYZWZWDGR-UHFFFAOYSA-N 0 0 127.147 0.011 40 0 ACABRN COc1c(F)[nH]ccc1=O 90411260 168225492 /nfs/dbraw/zinc/22/54/92/168225492.db2.gz PHSWJSDXCJXFTL-UHFFFAOYSA-N 0 0 143.117 0.523 40 0 ACABRN COc1c(N)cc(C)cc1C(N)=O 57339218 168225908 /nfs/dbraw/zinc/22/59/08/168225908.db2.gz PHUACTQLKJUCSG-UHFFFAOYSA-N 0 0 180.207 0.685 40 0 ACABRN COc1c(CO)cnc(CO)c1C 44136234 168225924 /nfs/dbraw/zinc/22/59/24/168225924.db2.gz CMWLUTITIFTTKX-UHFFFAOYSA-N 0 0 183.207 0.383 40 0 in-vitro ACABRN COc1c(Cl)c(CO)nn1C 96509315 168226071 /nfs/dbraw/zinc/22/60/71/168226071.db2.gz XMKTVHDDJZIFEI-UHFFFAOYSA-N 0 0 176.603 0.574 40 0 ACABRN COc1c(CO)c[n+]([O-])c(C)c1C 44136382 168226111 /nfs/dbraw/zinc/22/61/11/168226111.db2.gz UGPLRGVWLVUBSL-UHFFFAOYSA-N 0 0 183.207 0.438 40 0 in-vitro ACABRN COc1cc(-n2cc(N)cn2)ccn1 72193427 168226438 /nfs/dbraw/zinc/22/64/38/168226438.db2.gz TXJPZBKHKUCJPZ-UHFFFAOYSA-N 0 0 190.206 0.858 40 0 ACABRN COc1cc(=O)[nH]c(=S)[nH]1 5285608 168226461 /nfs/dbraw/zinc/22/64/61/168226461.db2.gz SIKAJJQKWYQANL-UHFFFAOYSA-N 0 0 158.182 0.441 40 0 ACABRN COc1cc(=O)cc2n(c1=O)CCC2 1592881 168227033 /nfs/dbraw/zinc/22/70/33/168227033.db2.gz WKMWQVXDXJGKKN-UHFFFAOYSA-N 0 0 193.202 0.163 40 0 ACABRN COc1c(O)ccccc1=O 3851553 168227462 /nfs/dbraw/zinc/22/74/62/168227462.db2.gz BIDFQZFXUARDQG-UHFFFAOYSA-N 0 0 152.149 0.761 40 0 ACABRN COc1c[nH]c(=O)c(C(C)=O)c1 95773818 168228124 /nfs/dbraw/zinc/22/81/24/168228124.db2.gz CAXLRDPNJVIABK-UHFFFAOYSA-N 0 0 167.164 0.586 40 0 ACABRN COc1cc(C)c(CCO)cn1 44380227 168228681 /nfs/dbraw/zinc/22/86/81/168228681.db2.gz ZHOCZWLFLORQTD-UHFFFAOYSA-N 0 0 167.208 0.933 40 0 ACABRN COc1cc(C(=O)[O-])ccc1C[NH3+] 2540035 168229502 /nfs/dbraw/zinc/22/95/02/168229502.db2.gz OXWDLXLTUXWUIN-UHFFFAOYSA-N 0 0 181.191 0.852 40 0 ACABRN COc1cc(C)c(CO)cn1 72222971 168230286 /nfs/dbraw/zinc/23/02/86/168230286.db2.gz IXLZOYFVAISVSD-UHFFFAOYSA-N 0 0 153.181 0.891 40 0 in-vitro ACABRN COc1cc(C)c(OC)nn1 26506915 168230326 /nfs/dbraw/zinc/23/03/26/168230326.db2.gz FODLXNPPUWRDEJ-UHFFFAOYSA-N 0 0 154.169 0.802 40 0 in-vitro ACABRN COc1cc(C)nc(N(C)C#N)n1 27532494 168232024 /nfs/dbraw/zinc/23/20/24/168232024.db2.gz UQEHIWXZLOVDTL-UHFFFAOYSA-N 0 0 178.195 0.711 40 0 ACABRN COc1cc(C2CC2)nc(N)n1 78404595 168232324 /nfs/dbraw/zinc/23/23/24/168232324.db2.gz ZTYQFBWAJFVDHX-UHFFFAOYSA-N 0 0 165.196 0.945 40 0 ACABRN COc1cc(C)nc(C=O)n1 75539366 168232540 /nfs/dbraw/zinc/23/25/40/168232540.db2.gz TWPNLDYHOSMRLY-UHFFFAOYSA-N 0 0 152.153 0.606 40 0 ACABRN COc1cc(C)nn2cnnc12 75838502 168232547 /nfs/dbraw/zinc/23/25/47/168232547.db2.gz WULIDLRKUMKMLO-UHFFFAOYSA-N 0 0 164.168 0.441 40 0 ACABRN COc1cc(C=O)c(O)cn1 95642456 168232974 /nfs/dbraw/zinc/23/29/74/168232974.db2.gz GRJJLRLFOQLVKR-UHFFFAOYSA-N 0 0 153.137 0.608 40 0 in-vitro ACABRN COc1cc(CC(OC)OC)no1 1608230 168232984 /nfs/dbraw/zinc/23/29/84/168232984.db2.gz UWQNOWBQCFTYFU-UHFFFAOYSA-N 0 0 187.195 0.845 40 0 ACABRN COc1cc(C=O)cc(N)c1O 36225080 168233048 /nfs/dbraw/zinc/23/30/48/168233048.db2.gz VQSNHRSCLVSFPN-UHFFFAOYSA-N 0 0 167.164 0.796 40 0 ACABRN COc1cc(C)nc(N2NC2=S)n1 16856736 168233136 /nfs/dbraw/zinc/23/31/36/168233136.db2.gz FESCSUCGXWDTEU-UHFFFAOYSA-N 0 0 196.235 0.814 40 0 ACABRN COc1cc(CCO)cc(OC)c1O 91365355 168233927 /nfs/dbraw/zinc/23/39/27/168233927.db2.gz BZMWVTKTSDHGBF-UHFFFAOYSA-N 0 0 198.218 0.944 40 0 in-vitro ACABRN COc1cc(CO)oc(=O)c1 14455311 168233935 /nfs/dbraw/zinc/23/39/35/168233935.db2.gz LQJXQKKJSKMSHO-UHFFFAOYSA-N 0 0 156.137 0.141 40 0 biogenic,in-vitro ACABRN COc1cc(CO)c(CO)cc1OC 398931 168233958 /nfs/dbraw/zinc/23/39/58/168233958.db2.gz FADGZQFGPHEKLU-UHFFFAOYSA-N 0 0 198.218 0.688 40 0 ACABRN COc1cc(CO)cc(O)c1OC 2561224 168234103 /nfs/dbraw/zinc/23/41/03/168234103.db2.gz YEROGNXNQJEQDX-UHFFFAOYSA-N 0 0 184.191 0.902 40 0 ACABRN COc1cc(CCNN)cc(OC)c1 104461586 168234124 /nfs/dbraw/zinc/23/41/24/168234124.db2.gz QDPFWZLWEBRNTA-UHFFFAOYSA-N 0 0 196.250 0.710 40 0 ACABRN COc1cc(CNN)ccc1C 19277859 168234165 /nfs/dbraw/zinc/23/41/65/168234165.db2.gz LXHHATJLMGMQTD-UHFFFAOYSA-N 0 0 166.224 0.967 40 0 ACABRN COc1cc(CNN)cc2c1OCO2 95934481 168234304 /nfs/dbraw/zinc/23/43/04/168234304.db2.gz QZOIQTHHERQCON-UHFFFAOYSA-N 0 0 196.206 0.387 40 0 ACABRN COc1cc(CNN)cc(OC)c1O 96125838 168234357 /nfs/dbraw/zinc/23/43/57/168234357.db2.gz NRRPLFULOPVXKA-UHFFFAOYSA-N 0 0 198.222 0.373 40 0 ACABRN COc1cc(F)ccc1CNN 104456955 168234913 /nfs/dbraw/zinc/23/49/13/168234913.db2.gz WEYLTDBWWXYIHZ-UHFFFAOYSA-N 0 0 170.187 0.798 40 0 ACABRN COc1cc(N)c(O)cc1OC 39643402 168235281 /nfs/dbraw/zinc/23/52/81/168235281.db2.gz DSRNAJDVFNETPG-UHFFFAOYSA-N 0 0 169.180 0.992 40 0 ACABRN COc1cc(N)c(OC)nn1 13284945 168235476 /nfs/dbraw/zinc/23/54/76/168235476.db2.gz YLMFMYQWOHTXPS-UHFFFAOYSA-N 0 0 155.157 0.076 40 0 ACABRN COc1cc(N)c(CO)cc1OC 168043204 168235872 /nfs/dbraw/zinc/23/58/72/168235872.db2.gz XDHUFDMFQZPLSG-UHFFFAOYSA-N 0 0 183.207 0.778 40 0 ACABRN COc1cc(N)c(OC)c(C(N)=O)c1 57340026 168235916 /nfs/dbraw/zinc/23/59/16/168235916.db2.gz TVKDZZVBKCZVRR-UHFFFAOYSA-N 0 0 196.206 0.385 40 0 ACABRN COc1cc(N)c(OC)cc1N 243875 168236175 /nfs/dbraw/zinc/23/61/75/168236175.db2.gz FOVOBTLEKSQTFG-UHFFFAOYSA-N 0 0 168.196 0.868 40 0 ACABRN COc1cc(F)ncn1 39053178 168236196 /nfs/dbraw/zinc/23/61/96/168236196.db2.gz AWTUHMFGXGFDQW-UHFFFAOYSA-N 0 0 128.106 0.624 40 0 ACABRN COc1cc(F)nc(OC)n1 39053 168236201 /nfs/dbraw/zinc/23/62/01/168236201.db2.gz YBMDMEPRJDUZMI-UHFFFAOYSA-N 0 0 158.132 0.633 40 0 ACABRN COc1cc(O)ccc1[C@@H]([NH3+])C(=O)[O-] 95931917 168236545 /nfs/dbraw/zinc/23/65/45/168236545.db2.gz XLYKOYCJLKZBIA-MRVPVSSYSA-N 0 0 197.190 0.485 40 0 ACABRN COc1cc(N)cc(N)c1 39333583 168236719 /nfs/dbraw/zinc/23/67/19/168236719.db2.gz FLDIDKTWHOYFMG-UHFFFAOYSA-N 0 0 138.170 0.860 40 0 ACABRN COc1cc(N)ccc1C(N)=O 69764551 168236738 /nfs/dbraw/zinc/23/67/38/168236738.db2.gz XQYMMLVVTQMENS-UHFFFAOYSA-N 0 0 166.180 0.376 40 0 ACABRN COc1cc(N)ccc1NC(N)=S 226238093 168236849 /nfs/dbraw/zinc/23/68/49/168236849.db2.gz ZULIEPIVHLAPPS-UHFFFAOYSA-N 0 0 197.263 0.933 40 0 ACABRN COc1cc(N)ccc1-n1cnnc1 54405056 168236926 /nfs/dbraw/zinc/23/69/26/168236926.db2.gz ZFHANHRIWNEYOZ-UHFFFAOYSA-N 0 0 190.206 0.858 40 0 ACABRN COc1cc(N)nc(SC)n1 2576353 168237101 /nfs/dbraw/zinc/23/71/01/168237101.db2.gz FBAYMIJHPUCRMU-UHFFFAOYSA-N 0 0 171.225 0.789 40 0 in-vitro ACABRN COc1cc(N2CC[C@H](O)C2)ncn1 79438922 168237197 /nfs/dbraw/zinc/23/71/97/168237197.db2.gz SRRBFBVDEVTJOA-ZETCQYMHSA-N 0 0 195.222 0.056 40 0 ACABRN COc1cc(N)on1 40537843 168237236 /nfs/dbraw/zinc/23/72/36/168237236.db2.gz DRJHZHSGIGOPPN-UHFFFAOYSA-N 0 0 114.104 0.265 40 0 ACABRN COc1cc(O)ccc1[C@H]([NH3+])C(=O)[O-] 72191125 168237243 /nfs/dbraw/zinc/23/72/43/168237243.db2.gz XLYKOYCJLKZBIA-QMMMGPOBSA-N 0 0 197.190 0.485 40 0 ACABRN COc1cc(N)cc(F)n1 220491740 168237517 /nfs/dbraw/zinc/23/75/17/168237517.db2.gz NSMXXDYRZZBOIH-UHFFFAOYSA-N 0 0 142.133 0.812 40 0 ACABRN COc1cc(NN)cc(OC)c1 40448759 168237607 /nfs/dbraw/zinc/23/76/07/168237607.db2.gz RGLPVYJFWZYCLZ-UHFFFAOYSA-N 0 0 168.196 0.989 40 0 ACABRN COc1cc(N)ccc1CO 75844587 168237650 /nfs/dbraw/zinc/23/76/50/168237650.db2.gz MUWKADCGWOJZEM-UHFFFAOYSA-N 0 0 153.181 0.770 40 0 ACABRN COc1cc(N)nnc1OC 79052110 168237705 /nfs/dbraw/zinc/23/77/05/168237705.db2.gz TXNANHICRAXQLV-UHFFFAOYSA-N 0 0 155.157 0.076 40 0 ACABRN COc1cc(NN)cc(OC)c1OC 39642338 168237738 /nfs/dbraw/zinc/23/77/38/168237738.db2.gz DEEDXIVCNOOEAV-UHFFFAOYSA-N 0 0 198.222 0.998 40 0 ACABRN COc1cc(N2CC[C@@H](O)C2)ncn1 79438926 168237952 /nfs/dbraw/zinc/23/79/52/168237952.db2.gz SRRBFBVDEVTJOA-SSDOTTSWSA-N 0 0 195.222 0.056 40 0 ACABRN COc1cc(N)cc(C(N)=O)c1OC 57339931 168237992 /nfs/dbraw/zinc/23/79/92/168237992.db2.gz HWSFLWONBLRJTO-UHFFFAOYSA-N 0 0 196.206 0.385 40 0 ACABRN COc1cc(N)cnn1 84312344 168238040 /nfs/dbraw/zinc/23/80/40/168238040.db2.gz RMXQTKHPBXYBAP-UHFFFAOYSA-N 0 0 125.131 0.067 40 0 ACABRN COc1cc(OC)c(OC)nn1 71255742 168238567 /nfs/dbraw/zinc/23/85/67/168238567.db2.gz HAZXUAWBUJFSEJ-UHFFFAOYSA-N 0 0 170.168 0.502 40 0 ACABRN COc1cc(OC)[nH]c(=O)c1 196290170 168238602 /nfs/dbraw/zinc/23/86/02/168238602.db2.gz YUESERZNSVKPSJ-UHFFFAOYSA-N 0 0 155.153 0.392 40 0 ACABRN COc1cc([C@H](C)NN)ccc1O 19274578 168238819 /nfs/dbraw/zinc/23/88/19/168238819.db2.gz ZVGZXBIDJOXPNJ-LURJTMIESA-N 0 0 182.223 0.925 40 0 ACABRN COc1cc(OC)c2c(=O)c(=O)c2c1 3847886 168239032 /nfs/dbraw/zinc/23/90/32/168239032.db2.gz KKRKPAQPVJRGHA-UHFFFAOYSA-N 0 0 192.170 0.453 40 0 ACABRN COc1cc([C@@H](C)NN)ccc1O 19274576 168239310 /nfs/dbraw/zinc/23/93/10/168239310.db2.gz ZVGZXBIDJOXPNJ-ZCFIWIBFSA-N 0 0 182.223 0.925 40 0 ACABRN COc1cc(OC)c(CO)cc1CO 96509958 168239724 /nfs/dbraw/zinc/23/97/24/168239724.db2.gz IPHFECISGLOJCS-UHFFFAOYSA-N 0 0 198.218 0.688 40 0 ACABRN COc1cc2cccnc2[nH]c1=O 32915161 168240293 /nfs/dbraw/zinc/24/02/93/168240293.db2.gz NUKIDQDARZRTAB-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN COc1cc2c(cc1CO)OCO2 8727766 168240382 /nfs/dbraw/zinc/24/03/82/168240382.db2.gz IQXQQVAWSZMZLW-UHFFFAOYSA-N 0 0 182.175 0.916 40 0 ACABRN COc1cc2c(cn1)NC(=O)C2 38276385 168240674 /nfs/dbraw/zinc/24/06/74/168240674.db2.gz VTELTVJTWGAXDM-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 ACABRN COc1cc2c(cc1N)CN(C)C2=O 95835562 168241116 /nfs/dbraw/zinc/24/11/16/168241116.db2.gz KBVXGZCQPWQYNG-UHFFFAOYSA-N 0 0 192.218 0.863 40 0 ACABRN COc1cc2c(=O)cc[nH]c2cn1 44138576 168241451 /nfs/dbraw/zinc/24/14/51/168241451.db2.gz IZNOIEBRRPDYSG-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 in-vitro ACABRN COc1cc2nc[nH]c2cn1 66322781 168241881 /nfs/dbraw/zinc/24/18/81/168241881.db2.gz KDCBSGMLZJGPMW-UHFFFAOYSA-N 0 0 149.153 0.967 40 0 ACABRN COc1ccc(/C=C/C(N)=O)cc1N 226345721 168242344 /nfs/dbraw/zinc/24/23/44/168242344.db2.gz IRGKBNYUDNRAFF-HWKANZROSA-N 0 0 192.218 0.776 40 0 ACABRN COc1cc[n+]([O-])c(C)c1C 36056291 168242482 /nfs/dbraw/zinc/24/24/82/168242482.db2.gz JSQFDZRGFDNEHX-UHFFFAOYSA-N 0 0 153.181 0.945 40 0 ACABRN COc1ccc(-c2cn(N)nn2)cc1 16217455 168242503 /nfs/dbraw/zinc/24/25/03/168242503.db2.gz KLKWPDNPGUKFHD-UHFFFAOYSA-N 0 0 190.206 0.668 40 0 ACABRN COc1cc2n[nH]nc2cc1OC 40538882 168242994 /nfs/dbraw/zinc/24/29/94/168242994.db2.gz LDOWCTGCDBYSFD-UHFFFAOYSA-N 0 0 179.179 0.975 40 0 ACABRN COc1cc[nH]c1C=O 75521337 168243227 /nfs/dbraw/zinc/24/32/27/168243227.db2.gz LTQYGSKNLPUXKR-UHFFFAOYSA-N 0 0 125.127 0.836 40 0 ACABRN COc1ccc(-n2cnnc2)c(N)c1 54405050 168243412 /nfs/dbraw/zinc/24/34/12/168243412.db2.gz NKDTTXHZKXKDOI-UHFFFAOYSA-N 0 0 190.206 0.858 40 0 ACABRN COc1cc2nc[nH]c(=O)c2cc1N 35383298 168243538 /nfs/dbraw/zinc/24/35/38/168243538.db2.gz LDAFKKJLCAHBBB-UHFFFAOYSA-N 0 0 191.190 0.514 40 0 in-vitro ACABRN COc1cc[n+]([O-])c(C)c1 3165606 168243552 /nfs/dbraw/zinc/24/35/52/168243552.db2.gz IKGYHDYAMVNSLP-UHFFFAOYSA-N 0 0 139.154 0.637 40 0 ACABRN COc1ccc(C(=O)NCO)cc1 350605 168244249 /nfs/dbraw/zinc/24/42/49/168244249.db2.gz UFEJBJDMZBIZLV-UHFFFAOYSA-N 0 0 181.191 0.375 40 0 ACABRN COc1ccc(C(=O)CN)cc1F 36156423 168244289 /nfs/dbraw/zinc/24/42/89/168244289.db2.gz HXEVODRVIKMIQX-UHFFFAOYSA-N 0 0 183.182 0.976 40 0 ACABRN COc1ccc(C(=O)CN)c(OC)c1 58114594 168244411 /nfs/dbraw/zinc/24/44/11/168244411.db2.gz PYQZHWGHYDTNJK-UHFFFAOYSA-N 0 0 195.218 0.845 40 0 ACABRN COc1ccc(C(=O)CO)cc1OC 14774651 168244480 /nfs/dbraw/zinc/24/44/80/168244480.db2.gz HVISIXHIKFRIHH-UHFFFAOYSA-N 0 0 196.202 0.879 40 0 ACABRN COc1ccc(/C=C\C(N)=O)cc1N 57899115 168245162 /nfs/dbraw/zinc/24/51/62/168245162.db2.gz IRGKBNYUDNRAFF-HYXAFXHYSA-N 0 0 192.218 0.776 40 0 ACABRN COc1ccc(C)c(N)n1 82046902 168245458 /nfs/dbraw/zinc/24/54/58/168245458.db2.gz XUOIQKBHKHOJGN-UHFFFAOYSA-N 0 0 138.170 0.981 40 0 ACABRN COc1ccc(C(C)=O)nn1 95761776 168246170 /nfs/dbraw/zinc/24/61/70/168246170.db2.gz CPTGBBNUPNXHEW-UHFFFAOYSA-N 0 0 152.153 0.688 40 0 ACABRN COc1ccc(C(=O)[O-])cc1C[NH3+] 22200826 168246714 /nfs/dbraw/zinc/24/67/14/168246714.db2.gz QMVCGICZFGDQEM-UHFFFAOYSA-N 0 0 181.191 0.852 40 0 ACABRN COc1ccc(C2(O)COC2)cc1 84335244 168247728 /nfs/dbraw/zinc/24/77/28/168247728.db2.gz TXYOCRYGTYCMGO-UHFFFAOYSA-N 0 0 180.203 0.913 40 0 ACABRN COc1ccc(CCNN)cc1OC 19403281 168248630 /nfs/dbraw/zinc/24/86/30/168248630.db2.gz UKZWZFZMTHTUMR-UHFFFAOYSA-N 0 0 196.250 0.710 40 0 ACABRN COc1ccc(CCO)c(C)n1 44382264 168248968 /nfs/dbraw/zinc/24/89/68/168248968.db2.gz LFHXKLIDHQQAOA-UHFFFAOYSA-N 0 0 167.208 0.933 40 0 ACABRN COc1ccc(CC(CO)CO)cc1 34599699 168249178 /nfs/dbraw/zinc/24/91/78/168249178.db2.gz PPLPWTINDIVJDC-UHFFFAOYSA-N 0 0 196.246 0.839 40 0 ACABRN COc1ccc(CCO)nn1 217569645 168249204 /nfs/dbraw/zinc/24/92/04/168249204.db2.gz BKDFOOSKGLYKPN-UHFFFAOYSA-N 0 0 154.169 0.020 40 0 ACABRN COc1ccc(CCNN)cc1F 58520308 168249713 /nfs/dbraw/zinc/24/97/13/168249713.db2.gz DGHDWPRAUAMHHV-UHFFFAOYSA-N 0 0 184.214 0.840 40 0 ACABRN COc1ccc(CCNN)c(OC)c1 57489981 168250115 /nfs/dbraw/zinc/25/01/15/168250115.db2.gz TVXMCUPMRDRQPK-UHFFFAOYSA-N 0 0 196.250 0.710 40 0 ACABRN COc1ccc(CN2CC(O)C2)cc1 34161151 168250857 /nfs/dbraw/zinc/25/08/57/168250857.db2.gz GDVPFRRDMUZZTR-UHFFFAOYSA-N 0 0 193.246 0.872 40 0 ACABRN COc1ccc(C[NH3+])cc1CC(=O)[O-] 16124441 168251421 /nfs/dbraw/zinc/25/14/21/168251421.db2.gz JSRFUKSIBMQNKP-UHFFFAOYSA-N 0 0 195.218 0.781 40 0 ACABRN COc1ccc(CNN)cc1F 34974952 168251432 /nfs/dbraw/zinc/25/14/32/168251432.db2.gz HJCBISRWAGCWNP-UHFFFAOYSA-N 0 0 170.187 0.798 40 0 ACABRN COc1ccc(CNN)cc1C 50597242 168251799 /nfs/dbraw/zinc/25/17/99/168251799.db2.gz NCLCWDMBBPIOTL-UHFFFAOYSA-N 0 0 166.224 0.967 40 0 ACABRN COc1ccc(N2N=C(N)ON2)cc1 17063702 168254262 /nfs/dbraw/zinc/25/42/62/168254262.db2.gz QTSSFKTWKBTCEO-UHFFFAOYSA-N 0 0 194.194 0.391 40 0 ACABRN COc1ccc(N)cc1-n1cnnc1 54405049 168254377 /nfs/dbraw/zinc/25/43/77/168254377.db2.gz ZODIPVCPWOIOGC-UHFFFAOYSA-N 0 0 190.206 0.858 40 0 ACABRN COc1ccc(N)cc1NC=O 22062155 168254422 /nfs/dbraw/zinc/25/44/22/168254422.db2.gz GAPCMYIHVRFISC-UHFFFAOYSA-N 0 0 166.180 0.846 40 0 in-vitro ACABRN COc1ccc(N)nc1C 21982008 168255115 /nfs/dbraw/zinc/25/51/15/168255115.db2.gz WYHJSBYUEPREHU-UHFFFAOYSA-N 0 0 138.170 0.981 40 0 in-vitro ACABRN COc1ccc(OC)c(CNN)c1 19166829 168255642 /nfs/dbraw/zinc/25/56/42/168255642.db2.gz IBHNUZWYEWPYTM-UHFFFAOYSA-N 0 0 182.223 0.667 40 0 ACABRN COC1OCCCO1 1590518 168147735 /nfs/dbraw/zinc/14/77/35/168147735.db2.gz HBXGNXZEVLXHSB-UHFFFAOYSA-N 0 0 118.132 0.353 40 0 ACABRN COc1ccc(OC)c(NN)c1 32006488 168255959 /nfs/dbraw/zinc/25/59/59/168255959.db2.gz VTLHVSRCNDQMFQ-UHFFFAOYSA-N 0 0 168.196 0.989 40 0 ACABRN COc1ccc(S(C)(=O)=O)cn1 39647315 168256008 /nfs/dbraw/zinc/25/60/08/168256008.db2.gz XPNAEADWDCOONK-UHFFFAOYSA-N 0 0 187.220 0.494 40 0 in-vitro ACABRN COc1ccc(OC)c(CC(N)=O)c1 1720028 168256226 /nfs/dbraw/zinc/25/62/26/168256226.db2.gz ZIKPHGJVHWZEFH-UHFFFAOYSA-N 0 0 195.218 0.732 40 0 ACABRN COc1ccc([C@@H](O)CO)cc1OC 13340448 168257511 /nfs/dbraw/zinc/25/75/11/168257511.db2.gz KFMXFWBXSCYUCM-QMMMGPOBSA-N 0 0 198.218 0.730 40 0 in-vitro ACABRN COc1ccc([C@@H](C)NN)cc1O 104565755 168257792 /nfs/dbraw/zinc/25/77/92/168257792.db2.gz STAYETUVOCPUQY-ZCFIWIBFSA-N 0 0 182.223 0.925 40 0 ACABRN COc1ccc([C@@H](C)NN)cn1 104561026 168257992 /nfs/dbraw/zinc/25/79/92/168257992.db2.gz YBZOXCCPQOZKCD-ZCFIWIBFSA-N 0 0 167.212 0.615 40 0 ACABRN COc1ccc([C@@H]([NH3+])C(=O)[O-])cc1O 19437028 168258335 /nfs/dbraw/zinc/25/83/35/168258335.db2.gz UFVHTOWUNQNZHP-MRVPVSSYSA-N 0 0 197.190 0.485 40 0 ACABRN COc1ccc([C@H](C)NN)cn1 104561022 168259317 /nfs/dbraw/zinc/25/93/17/168259317.db2.gz YBZOXCCPQOZKCD-LURJTMIESA-N 0 0 167.212 0.615 40 0 ACABRN COc1ccc([C@H]([NH3+])C(=O)[O-])cc1O 19437030 168259610 /nfs/dbraw/zinc/25/96/10/168259610.db2.gz UFVHTOWUNQNZHP-QMMMGPOBSA-N 0 0 197.190 0.485 40 0 ACABRN COc1ccc([C@H](C)NN)cc1O 104565751 168260066 /nfs/dbraw/zinc/26/00/66/168260066.db2.gz STAYETUVOCPUQY-LURJTMIESA-N 0 0 182.223 0.925 40 0 ACABRN COc1ccc2c(c1)C[C@@H](O)C(=O)N2 337770 168261034 /nfs/dbraw/zinc/26/10/34/168261034.db2.gz VHOCCPRJVNDFAC-SECBINFHSA-N 0 0 193.202 0.551 40 0 ACABRN COc1ccc2c(c1)CC(=O)NC2 26895597 168262070 /nfs/dbraw/zinc/26/20/70/168262070.db2.gz NYTWDTKDEQPNEN-UHFFFAOYSA-N 0 0 177.203 0.868 40 0 ACABRN COc1ccc2c(c1)=NC(=O)N=2 22129878 168262136 /nfs/dbraw/zinc/26/21/36/168262136.db2.gz JHUMWWAHWXZFIV-UHFFFAOYSA-N 0 0 162.148 0.068 40 0 ACABRN COc1ccc2c(c1)C[C@@H](CO)O2 62714194 168262451 /nfs/dbraw/zinc/26/24/51/168262451.db2.gz LRIFROSFCQJXFN-VIFPVBQESA-N 0 0 180.203 0.991 40 0 ACABRN COc1ccc2c(c1)CC(=O)NC2=O 36244053 168262522 /nfs/dbraw/zinc/26/25/22/168262522.db2.gz KAVCBBBSOBGCLE-UHFFFAOYSA-N 0 0 191.186 0.508 40 0 ACABRN COc1ccc2c(c1)C[C@H](CO)O2 62714192 168262657 /nfs/dbraw/zinc/26/26/57/168262657.db2.gz LRIFROSFCQJXFN-SECBINFHSA-N 0 0 180.203 0.991 40 0 ACABRN COc1ccc2c(c1)C[C@H](O)C(=O)N2 337771 168263172 /nfs/dbraw/zinc/26/31/72/168263172.db2.gz VHOCCPRJVNDFAC-VIFPVBQESA-N 0 0 193.202 0.551 40 0 ACABRN COc1ccc2c(c1)[C@@H](O)NC(=O)O2 5665145 168263808 /nfs/dbraw/zinc/26/38/08/168263808.db2.gz INWUCQWNEMPBPY-MRVPVSSYSA-N 0 0 195.174 0.788 40 0 ACABRN COc1ccc2c(c1)[C@@H](O)OC2=O 3847617 168263976 /nfs/dbraw/zinc/26/39/76/168263976.db2.gz KZIXGEBNIHRZHI-VIFPVBQESA-N 0 0 180.159 0.857 40 0 ACABRN COc1ccc2c(n1)NC(=O)C2 44712844 168264134 /nfs/dbraw/zinc/26/41/34/168264134.db2.gz KAZZZPINMIUNCS-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 in-vitro ACABRN COc1ccc2c(c1)oc(=O)n2C=O 16227831 168264164 /nfs/dbraw/zinc/26/41/64/168264164.db2.gz QMUUFAPGPDIPDJ-UHFFFAOYSA-N 0 0 193.158 0.641 40 0 ACABRN COc1ccc2c(n1)NC(=O)CN2 88315070 168264400 /nfs/dbraw/zinc/26/44/00/168264400.db2.gz QBANBRWELABETG-UHFFFAOYSA-N 0 0 179.179 0.454 40 0 ACABRN COc1ccc2c(c1)[C@H](O)NC(=O)O2 1574703 168264687 /nfs/dbraw/zinc/26/46/87/168264687.db2.gz INWUCQWNEMPBPY-QMMMGPOBSA-N 0 0 195.174 0.788 40 0 ACABRN COc1ccc2c(c1)[C@H](O)OC2=O 3847616 168265595 /nfs/dbraw/zinc/26/55/95/168265595.db2.gz KZIXGEBNIHRZHI-SECBINFHSA-N 0 0 180.159 0.857 40 0 ACABRN COc1ccc2[nH]c(=NN)nnc2c1 162428 168266146 /nfs/dbraw/zinc/26/61/46/168266146.db2.gz OXMIZPFVOATHOH-UHFFFAOYSA-N 0 0 191.194 0.319 40 0 ACABRN COc1cccc(-n2cnnn2)c1 411422 168267508 /nfs/dbraw/zinc/26/75/08/168267508.db2.gz MDTADZVGCMQTQW-UHFFFAOYSA-N 0 0 176.179 0.671 40 0 ACABRN COc1cccc(CC(N)=O)c1OC 1731089 168267677 /nfs/dbraw/zinc/26/76/77/168267677.db2.gz GWVFRLKPEBWSFS-UHFFFAOYSA-N 0 0 195.218 0.732 40 0 ACABRN COc1cccc(CC(CO)CO)c1 38866416 168267681 /nfs/dbraw/zinc/26/76/81/168267681.db2.gz YSLVMLTVQUWEJV-UHFFFAOYSA-N 0 0 196.246 0.839 40 0 in-vitro ACABRN COc1cccc(C(N)=O)c1F 39116354 168267849 /nfs/dbraw/zinc/26/78/49/168267849.db2.gz LYVBJVKUMUKIQD-UHFFFAOYSA-N 0 0 169.155 0.933 40 0 ACABRN COc1cccc(C(=O)NCCO)c1 4838801 168268578 /nfs/dbraw/zinc/26/85/78/168268578.db2.gz GUZIXPSMUBIRPX-UHFFFAOYSA-N 0 0 195.218 0.417 40 0 ACABRN COc1cccc(N)c1CO 39089246 168268909 /nfs/dbraw/zinc/26/89/09/168268909.db2.gz RSSICPKUBLFYGE-UHFFFAOYSA-N 0 0 153.181 0.770 40 0 ACABRN COc1cccc(CCO)n1 39089231 168268966 /nfs/dbraw/zinc/26/89/66/168268966.db2.gz MTRANQHMPYZYPN-UHFFFAOYSA-N 0 0 153.181 0.625 40 0 in-vitro ACABRN COc1cccc(NC(N)=S)n1 79058117 168269016 /nfs/dbraw/zinc/26/90/16/168269016.db2.gz WVMROAFZNDGOTQ-UHFFFAOYSA-N 0 0 183.236 0.746 40 0 ACABRN COc1cccc(N(C)N)n1 199546885 168269169 /nfs/dbraw/zinc/26/91/69/168269169.db2.gz DNBJMPRQYMCRGN-UHFFFAOYSA-N 0 0 153.185 0.400 40 0 ACABRN COc1cccc(CNN)c1OC 19387016 168269178 /nfs/dbraw/zinc/26/91/78/168269178.db2.gz AYYRMTIGXJSIRY-UHFFFAOYSA-N 0 0 182.223 0.667 40 0 ACABRN COc1cccc(CCNN)c1 19172811 168269285 /nfs/dbraw/zinc/26/92/85/168269285.db2.gz OXMOCFWBZRTEHE-UHFFFAOYSA-N 0 0 166.224 0.701 40 0 ACABRN COc1cccc(OC[C@H](O)CO)c1 868716 168270674 /nfs/dbraw/zinc/27/06/74/168270674.db2.gz PVXJBKOQPCPILX-MRVPVSSYSA-N 0 0 198.218 0.427 40 0 ACABRN COc1cccc(NCCC(N)=O)c1 34958951 168270969 /nfs/dbraw/zinc/27/09/69/168270969.db2.gz XFVSYZCLKKQBHA-UHFFFAOYSA-N 0 0 194.234 0.983 40 0 ACABRN COc1cccc(OC[C@@H](O)CO)c1 868717 168271323 /nfs/dbraw/zinc/27/13/23/168271323.db2.gz PVXJBKOQPCPILX-QMMMGPOBSA-N 0 0 198.218 0.427 40 0 ACABRN COc1cccc(OC)c1CNN 19399559 168271581 /nfs/dbraw/zinc/27/15/81/168271581.db2.gz NLKWZMQOPZKCOG-UHFFFAOYSA-N 0 0 182.223 0.667 40 0 ACABRN COc1cccc([C@@H](C)NN)n1 104560138 168271682 /nfs/dbraw/zinc/27/16/82/168271682.db2.gz GBEIHCQBTJSDCW-ZCFIWIBFSA-N 0 0 167.212 0.615 40 0 ACABRN COc1cccc2[nH]c(=O)c(N)nc12 40448357 168272237 /nfs/dbraw/zinc/27/22/37/168272237.db2.gz PVGOSBITZLKULZ-UHFFFAOYSA-N 0 0 191.190 0.514 40 0 ACABRN COc1cccc([C@@](C)([NH3+])C(=O)[O-])c1 3677031 168272254 /nfs/dbraw/zinc/27/22/54/168272254.db2.gz HFOMZMYXPRFWHU-SNVBAGLBSA-N 0 0 195.218 0.954 40 0 ACABRN COc1cccc2[nH]c(=O)cnc12 39268600 168272271 /nfs/dbraw/zinc/27/22/71/168272271.db2.gz QIUSQJFYMAMRJZ-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN COc1cccc([C@H](C)NN)n1 104560134 168272628 /nfs/dbraw/zinc/27/26/28/168272628.db2.gz GBEIHCQBTJSDCW-LURJTMIESA-N 0 0 167.212 0.615 40 0 ACABRN COc1cccc2c(=O)c(=O)c12 3847885 168272893 /nfs/dbraw/zinc/27/28/93/168272893.db2.gz OXRKIXVLGCKTOE-UHFFFAOYSA-N 0 0 162.144 0.444 40 0 ACABRN COc1cccc([C@](C)([NH3+])C(=O)[O-])c1 3677032 168273030 /nfs/dbraw/zinc/27/30/30/168273030.db2.gz HFOMZMYXPRFWHU-JTQLQIEISA-N 0 0 195.218 0.954 40 0 ACABRN COc1cccc2c1C(=O)O[C@@H]2O 3847618 168273630 /nfs/dbraw/zinc/27/36/30/168273630.db2.gz URTPDSARMPGSPA-QMMMGPOBSA-N 0 0 180.159 0.857 40 0 biogenic,in-vitro ACABRN COc1cccc2c1NC(=O)[C@H]2O 42062202 168273730 /nfs/dbraw/zinc/27/37/30/168273730.db2.gz HQCFWZAHTPHDTN-QMMMGPOBSA-N 0 0 179.175 0.681 40 0 ACABRN COc1cccc2c1C(=O)NC2 80443275 168274031 /nfs/dbraw/zinc/27/40/31/168274031.db2.gz JHEBWQWNBLZBSG-UHFFFAOYSA-N 0 0 163.176 0.939 40 0 ACABRN COc1cccc2c1C(=O)O[C@H]2O 3847619 168274069 /nfs/dbraw/zinc/27/40/69/168274069.db2.gz URTPDSARMPGSPA-MRVPVSSYSA-N 0 0 180.159 0.857 40 0 biogenic,in-vitro ACABRN COc1cccc2c1OC(=O)N[C@H]2O 5461618 168274205 /nfs/dbraw/zinc/27/42/05/168274205.db2.gz VILYVLNZTOZPAU-QMMMGPOBSA-N 0 0 195.174 0.788 40 0 ACABRN COc1cccc2c1NC(=O)[C@H]2N 42063185 168274430 /nfs/dbraw/zinc/27/44/30/168274430.db2.gz BMGJTVSVNIIPMF-ZETCQYMHSA-N 0 0 178.191 0.647 40 0 ACABRN COc1cccc2c1OC(=O)N[C@@H]2O 1579861 168274632 /nfs/dbraw/zinc/27/46/32/168274632.db2.gz VILYVLNZTOZPAU-MRVPVSSYSA-N 0 0 195.174 0.788 40 0 ACABRN COc1cccc2c1NC(=O)[C@@H]2N 104839859 168274713 /nfs/dbraw/zinc/27/47/13/168274713.db2.gz BMGJTVSVNIIPMF-SSDOTTSWSA-N 0 0 178.191 0.647 40 0 ACABRN COc1cccc2nc(N)c(=O)[nH]c12 40448362 168275193 /nfs/dbraw/zinc/27/51/93/168275193.db2.gz NAWBWSWMWIAHFG-UHFFFAOYSA-N 0 0 191.190 0.514 40 0 ACABRN COc1cccc2nc(N)nn12 82729919 168275299 /nfs/dbraw/zinc/27/52/99/168275299.db2.gz RVVUKPZMRXADGH-UHFFFAOYSA-N 0 0 164.168 0.320 40 0 ACABRN COc1cccc[n+]1[O-] 330920 168275557 /nfs/dbraw/zinc/27/55/57/168275557.db2.gz NYWWLAGHUMTSBB-UHFFFAOYSA-N 0 0 125.127 0.329 40 0 ACABRN COc1ccccc1-n1cc(N)nn1 74274803 168276789 /nfs/dbraw/zinc/27/67/89/168276789.db2.gz YRVHERNHFPCMEI-UHFFFAOYSA-N 0 0 190.206 0.858 40 0 ACABRN COc1ccn2nc(N)nc2c1 82729893 168277762 /nfs/dbraw/zinc/27/77/62/168277762.db2.gz MGIXALWFXBQXRE-UHFFFAOYSA-N 0 0 164.168 0.320 40 0 ACABRN COc1ccccc1[C@@](C)([NH3+])C(=O)[O-] 3677025 168277779 /nfs/dbraw/zinc/27/77/79/168277779.db2.gz LCDDAMLEUWMYQY-SNVBAGLBSA-N 0 0 195.218 0.954 40 0 ACABRN COc1ccn([C@H]2CCCO2)c(=O)n1 1686183 168277829 /nfs/dbraw/zinc/27/78/29/168277829.db2.gz BRDWXTRXKRHTSJ-MRVPVSSYSA-N 0 0 196.206 0.561 40 0 ACABRN COc1ccccc1[C@](C)([NH3+])C(=O)[O-] 3677026 168277900 /nfs/dbraw/zinc/27/79/00/168277900.db2.gz LCDDAMLEUWMYQY-JTQLQIEISA-N 0 0 195.218 0.954 40 0 ACABRN COc1ccccc1[C@H](N)C(N)=O 37460200 168278382 /nfs/dbraw/zinc/27/83/82/168278382.db2.gz FEEIMMYEPGMJEM-QMMMGPOBSA-N 0 0 180.207 0.180 40 0 ACABRN COc1ccn([C@@H]2CCCO2)c(=O)n1 4946627 168278870 /nfs/dbraw/zinc/27/88/70/168278870.db2.gz BRDWXTRXKRHTSJ-QMMMGPOBSA-N 0 0 196.206 0.561 40 0 ACABRN COc1ccnc(C(C)=O)n1 39069810 168278930 /nfs/dbraw/zinc/27/89/30/168278930.db2.gz GKOXITHQVTZTSR-UHFFFAOYSA-N 0 0 152.153 0.688 40 0 ACABRN COc1ccncc1S(C)(=O)=O 21982034 168279375 /nfs/dbraw/zinc/27/93/75/168279375.db2.gz HAOCTZQYDMYMCJ-UHFFFAOYSA-N 0 0 187.220 0.494 40 0 ACABRN COc1ccncc1NN 34260166 168279553 /nfs/dbraw/zinc/27/95/53/168279553.db2.gz VSTJBEBZZRAUDL-UHFFFAOYSA-N 0 0 139.158 0.376 40 0 ACABRN COc1cnc(C)cn1 1840969 168279920 /nfs/dbraw/zinc/27/99/20/168279920.db2.gz OHQNWZNVCSEVEQ-UHFFFAOYSA-N 0 0 124.143 0.794 40 0 endogenous,in-man ACABRN COc1ccnc2c1c(N)nn2C 44551999 168280374 /nfs/dbraw/zinc/28/03/74/168280374.db2.gz REGYULXJGDJGBJ-UHFFFAOYSA-N 0 0 178.195 0.559 40 0 ACABRN COc1ccnc2c1CC(=O)N2 44712588 168280580 /nfs/dbraw/zinc/28/05/80/168280580.db2.gz XJBHWDCXWOGDQW-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 ACABRN COc1cnc(F)c(CO)c1 209811592 168280920 /nfs/dbraw/zinc/28/09/20/168280920.db2.gz BUMYBEARDBBQQD-UHFFFAOYSA-N 0 0 157.144 0.722 40 0 in-vitro ACABRN COc1cncc(F)n1 91252384 168280927 /nfs/dbraw/zinc/28/09/27/168280927.db2.gz GRDRPADGHPQVQR-UHFFFAOYSA-N 0 0 128.106 0.624 40 0 ACABRN COc1cnc2c(=O)cc[nH]c2c1 71256133 168281124 /nfs/dbraw/zinc/28/11/24/168281124.db2.gz MAXNVVCSSXOOGI-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN COc1cnc(N)c(C)n1 95929615 168281137 /nfs/dbraw/zinc/28/11/37/168281137.db2.gz NFZYPCHQMXSTDX-UHFFFAOYSA-N 0 0 139.158 0.376 40 0 ACABRN COc1cncc(O)c1C=O 95773904 168281157 /nfs/dbraw/zinc/28/11/57/168281157.db2.gz XZGYPJCLQDTRAS-UHFFFAOYSA-N 0 0 153.137 0.608 40 0 ACABRN COc1cncc(C)n1 26673320 168281221 /nfs/dbraw/zinc/28/12/21/168281221.db2.gz MYDVJLOKNIAHPH-UHFFFAOYSA-N 0 0 124.143 0.794 40 0 endogenous,in-man ACABRN COc1cncc(C(N)=O)c1 45795783 168281343 /nfs/dbraw/zinc/28/13/43/168281343.db2.gz VAVBQKDSJNIPNI-UHFFFAOYSA-N 0 0 152.153 0.189 40 0 ACABRN COc1cncc(CCO)c1 44380011 168281422 /nfs/dbraw/zinc/28/14/22/168281422.db2.gz KTVLFQDCRYFNPX-UHFFFAOYSA-N 0 0 153.181 0.625 40 0 ACABRN COc1cnc(SC)nc1NN 332630 168281424 /nfs/dbraw/zinc/28/14/24/168281424.db2.gz UETNMJZAZXGQLE-UHFFFAOYSA-N 0 0 186.240 0.493 40 0 ACABRN COc1cnc2c(c1)CC(=O)N2 44712760 168281538 /nfs/dbraw/zinc/28/15/38/168281538.db2.gz XTBGCESLLRZCBB-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 ACABRN COc1cncn2c(C)nnc12 1612735 168281733 /nfs/dbraw/zinc/28/17/33/168281733.db2.gz UUHKQXSQHFXTCN-UHFFFAOYSA-N 0 0 164.168 0.441 40 0 ACABRN COc1cnc(N)c(N)c1 34361451 168281979 /nfs/dbraw/zinc/28/19/79/168281979.db2.gz QQEYMWZZKHKJGZ-UHFFFAOYSA-N 0 0 139.158 0.255 40 0 in-vitro ACABRN COc1cnc(N)nc1OC 39365636 168281997 /nfs/dbraw/zinc/28/19/97/168281997.db2.gz FNCVECQZXCCHJM-UHFFFAOYSA-N 0 0 155.157 0.076 40 0 ACABRN COc1cnc(N)c(OC)c1 59216160 168282014 /nfs/dbraw/zinc/28/20/14/168282014.db2.gz TXVOSEINOBERAQ-UHFFFAOYSA-N 0 0 154.169 0.681 40 0 ACABRN COc1c[nH]c(=O)[nH]c1=S 5424874 168282046 /nfs/dbraw/zinc/28/20/46/168282046.db2.gz ZMNCGLVUUBDUOV-UHFFFAOYSA-N 0 0 158.182 0.480 40 0 ACABRN COc1cscc1C(N)=O 95821 168282602 /nfs/dbraw/zinc/28/26/02/168282602.db2.gz NYYTVZAHSFIFFN-UHFFFAOYSA-N 0 0 157.194 0.856 40 0 ACABRN COc1nc(C)c(O)c(C)n1 33966046 168282792 /nfs/dbraw/zinc/28/27/92/168282792.db2.gz GFHMFYQZOGTSKG-UHFFFAOYSA-N 0 0 154.169 0.808 40 0 ACABRN COc1nc(C)c(N)c(C)n1 84236055 168282794 /nfs/dbraw/zinc/28/27/94/168282794.db2.gz VGNLULREMZSULK-UHFFFAOYSA-N 0 0 153.185 0.684 40 0 ACABRN COc1nc(C)nc(OC)n1 2038194 168282841 /nfs/dbraw/zinc/28/28/41/168282841.db2.gz SSJOYUWBJVZCJV-UHFFFAOYSA-N 0 0 155.157 0.197 40 0 ACABRN COc1nc(C)c(N)c(OC)n1 39390781 168282902 /nfs/dbraw/zinc/28/29/02/168282902.db2.gz UAQPUSUAOMKEHI-UHFFFAOYSA-N 0 0 169.184 0.384 40 0 ACABRN COc1nc(C)cc(C)c1C(N)=O 52684 168283469 /nfs/dbraw/zinc/28/34/69/168283469.db2.gz BMAYYMBLHFWNII-UHFFFAOYSA-N 0 0 180.207 0.806 40 0 ACABRN COc1nc(C)ccc1CO 39089196 168283590 /nfs/dbraw/zinc/28/35/90/168283590.db2.gz OWDFCQPJTQLELB-UHFFFAOYSA-N 0 0 153.181 0.891 40 0 ACABRN COc1nc(C)c(C=O)c(C)n1 95830045 168283599 /nfs/dbraw/zinc/28/35/99/168283599.db2.gz RHWWIHVZXGXSPM-UHFFFAOYSA-N 0 0 166.180 0.915 40 0 ACABRN COc1nc(OC)c2[nH]cnc2n1 8579912 168284327 /nfs/dbraw/zinc/28/43/27/168284327.db2.gz PRTFLKXSYUGRCK-UHFFFAOYSA-N 0 0 180.167 0.370 40 0 ACABRN COc1nc(N)nc(NC(C)C)n1 4293753 168284802 /nfs/dbraw/zinc/28/48/02/168284802.db2.gz YLWDRDHNCCNLDV-UHFFFAOYSA-N 0 0 183.215 0.283 40 0 ACABRN COc1nc(OC)c2c[nH]nc2n1 44138061 168285268 /nfs/dbraw/zinc/28/52/68/168285268.db2.gz UTCPXICNROSCSK-UHFFFAOYSA-N 0 0 180.167 0.370 40 0 in-vitro ACABRN COc1nc(N)nc2[nH]ccc12 39307405 168285291 /nfs/dbraw/zinc/28/52/91/168285291.db2.gz CNPURSDMOWDNOQ-UHFFFAOYSA-N 0 0 164.168 0.549 40 0 ACABRN COc1nc2[nH]ccc2c(=O)n1C 1617010 168285396 /nfs/dbraw/zinc/28/53/96/168285396.db2.gz KDRGWXUADIRGKJ-UHFFFAOYSA-N 0 0 179.179 0.270 40 0 ACABRN COc1nc(N)nc2nccnc12 1689478 168285506 /nfs/dbraw/zinc/28/55/06/168285506.db2.gz BPBWGGWVUHSHJW-UHFFFAOYSA-N 0 0 177.167 0.011 40 0 ACABRN COc1ncc(N)c(Cl)n1 228975472 168285666 /nfs/dbraw/zinc/28/56/66/168285666.db2.gz CBAQWXMWWMTGSS-UHFFFAOYSA-N 0 0 159.576 0.721 40 0 ACABRN COc1ncc2c(n1)CNC2 42784267 168285690 /nfs/dbraw/zinc/28/56/90/168285690.db2.gz RJOIPLYQYPCIKX-UHFFFAOYSA-N 0 0 151.169 0.088 40 0 ACABRN COc1ncc(C(C)=O)c(O)n1 14982001 168285859 /nfs/dbraw/zinc/28/58/59/168285859.db2.gz LZDHJYIQNHJFJB-UHFFFAOYSA-N 0 0 168.152 0.393 40 0 ACABRN COc1ncc(NC(=O)C2CC2)cn1 75172098 168285980 /nfs/dbraw/zinc/28/59/80/168285980.db2.gz ZZMYBEVAQKGVKD-UHFFFAOYSA-N 0 0 193.206 0.834 40 0 ACABRN COc1ncc(N)c(N2CCCC2)n1 211361885 168286051 /nfs/dbraw/zinc/28/60/51/168286051.db2.gz TVQULFIBVGYICG-UHFFFAOYSA-N 0 0 194.238 0.668 40 0 ACABRN COc1ncc(CCO)cc1C 44381079 168286379 /nfs/dbraw/zinc/28/63/79/168286379.db2.gz POEICEOOKBWXPK-UHFFFAOYSA-N 0 0 167.208 0.933 40 0 ACABRN COc1ncc(Cl)nc1N 116958044 168287097 /nfs/dbraw/zinc/28/70/97/168287097.db2.gz HGTDGVGWVOGYRN-UHFFFAOYSA-N 0 0 159.576 0.721 40 0 ACABRN COc1ncc(C)cc1CO 39089195 168287312 /nfs/dbraw/zinc/28/73/12/168287312.db2.gz WYOSXNJXIYQWEO-UHFFFAOYSA-N 0 0 153.181 0.891 40 0 ACABRN COc1ncnc2ncn(C)c12 1562318 168287354 /nfs/dbraw/zinc/28/73/54/168287354.db2.gz DWASFGYCBLNRDY-UHFFFAOYSA-N 0 0 164.168 0.372 40 0 ACABRN COc1ncccc1-c1nc(N)n[nH]1 40163948 168287401 /nfs/dbraw/zinc/28/74/01/168287401.db2.gz UQPHCMZMQIZRMD-UHFFFAOYSA-N 0 0 191.194 0.458 40 0 ACABRN COc1nccc(N)c1C 95935203 168287418 /nfs/dbraw/zinc/28/74/18/168287418.db2.gz RLHJQLRYCNBQLL-UHFFFAOYSA-N 0 0 138.170 0.981 40 0 ACABRN COc1ncnc2c1cnn2C 116874 168287743 /nfs/dbraw/zinc/28/77/43/168287743.db2.gz XBCWBPFCXQJNMD-UHFFFAOYSA-N 0 0 164.168 0.372 40 0 ACABRN COc1nccc2c1NC(=O)C2 44713167 168288005 /nfs/dbraw/zinc/28/80/05/168288005.db2.gz BVOVTTVDRGATMI-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 in-vitro ACABRN COc1ncc2nc(N)sc2n1 114086922 168288077 /nfs/dbraw/zinc/28/80/77/168288077.db2.gz KFKXUFHFJAKEKI-UHFFFAOYSA-N 0 0 182.208 0.677 40 0 ACABRN COc1ncnc(N2CCCC2)c1N 87202710 168288251 /nfs/dbraw/zinc/28/82/51/168288251.db2.gz GXHLXJAYGPCUNF-UHFFFAOYSA-N 0 0 194.238 0.668 40 0 ACABRN COc1nccc2c1CC(=O)N2 14985696 168288358 /nfs/dbraw/zinc/28/83/58/168288358.db2.gz IKSGJTZFSSJDNP-UHFFFAOYSA-N 0 0 164.164 0.585 40 0 ACABRN COc1nccc2nc[nH]c12 66322794 168288676 /nfs/dbraw/zinc/28/86/76/168288676.db2.gz BKIMMFTWEHKPPL-UHFFFAOYSA-N 0 0 149.153 0.967 40 0 ACABRN COc1ncnc2c1ccc(=O)n2C 225548618 168288722 /nfs/dbraw/zinc/28/87/22/168288722.db2.gz JEWWHGKKENLGEK-UHFFFAOYSA-N 0 0 191.190 0.337 40 0 ACABRN COc1ncnc(C)c1N 39053752 168289013 /nfs/dbraw/zinc/28/90/13/168289013.db2.gz LQFUPLFHVHGUDA-UHFFFAOYSA-N 0 0 139.158 0.376 40 0 ACABRN COc1ncnc(NC(C)C)c1N 82488129 168289057 /nfs/dbraw/zinc/28/90/57/168289057.db2.gz NTOAUWBJXDSPMQ-UHFFFAOYSA-N 0 0 182.227 0.888 40 0 ACABRN COc1nn(C)cc1C(C)=O 82843108 168289161 /nfs/dbraw/zinc/28/91/61/168289161.db2.gz WVMOJXXTTNNREB-UHFFFAOYSA-N 0 0 154.169 0.631 40 0 ACABRN COc1nnc(C)cc1N 1695387 168289501 /nfs/dbraw/zinc/28/95/01/168289501.db2.gz RJGYNLPBOWRZGL-UHFFFAOYSA-N 0 0 139.158 0.376 40 0 ACABRN COn1nnc2ccc(N)cc21 1574015 168289564 /nfs/dbraw/zinc/28/95/64/168289564.db2.gz BGAPFMOVCMYSLP-UHFFFAOYSA-N 0 0 164.168 0.072 40 0 ACABRN COc1nnc2c(n1)c(C)nn2C 68602637 168289722 /nfs/dbraw/zinc/28/97/22/168289722.db2.gz UYASAMOGGNJIDS-UHFFFAOYSA-N 0 0 179.183 0.075 40 0 ACABRN COc1nonc1NC(C)=O 1052723 168289811 /nfs/dbraw/zinc/28/98/11/168289811.db2.gz FIHWPQLHSMWEQR-UHFFFAOYSA-N 0 0 157.129 0.037 40 0 ACABRN COc1nncc2c1cnn2C 39629750 168290616 /nfs/dbraw/zinc/29/06/16/168290616.db2.gz NDUZCJXEFBBLOH-UHFFFAOYSA-N 0 0 164.168 0.372 40 0 ACABRN COc1nn(C)c(=O)c2cccnc12 1717960 168290656 /nfs/dbraw/zinc/29/06/56/168290656.db2.gz LCVULEDQBWMSFG-UHFFFAOYSA-N 0 0 191.190 0.337 40 0 ACABRN COn1nnc2ccccc21 1865819 168290911 /nfs/dbraw/zinc/29/09/11/168290911.db2.gz ZHPSBMQVLQEIIC-UHFFFAOYSA-N 0 0 149.153 0.490 40 0 ACABRN CS(=O)(=O)C1(CO)CCCC1 217923641 168291202 /nfs/dbraw/zinc/29/12/02/168291202.db2.gz AHIMOZJKYDGOOB-UHFFFAOYSA-N 0 0 178.253 0.336 40 0 ACABRN CS(=O)(=O)C1(Br)CC1 217751010 168291520 /nfs/dbraw/zinc/29/15/20/168291520.db2.gz ODQMSZWQMPOGPL-UHFFFAOYSA-N 0 0 199.069 0.916 40 0 ACABRN CS(=O)(=O)Cc1cnc(N)s1 95097907 168291558 /nfs/dbraw/zinc/29/15/58/168291558.db2.gz DVRMBBVEWLAZPI-UHFFFAOYSA-N 0 0 192.265 0.270 40 0 ACABRN CS(=O)(=O)CC1(CO)CCCC1 96532083 168291559 /nfs/dbraw/zinc/29/15/59/168291559.db2.gz CDZHGTKHSSANEY-UHFFFAOYSA-N 0 0 192.280 0.584 40 0 ACABRN CS(=O)(=O)Cc1cccc(O)c1 72209360 168291608 /nfs/dbraw/zinc/29/16/08/168291608.db2.gz JKFODVXALQMAEG-UHFFFAOYSA-N 0 0 186.232 0.937 40 0 ACABRN CS(=O)(=O)N(CCF)CCF 1621275 168291617 /nfs/dbraw/zinc/29/16/17/168291617.db2.gz PUFGWUPFRCMTQQ-UHFFFAOYSA-N 0 0 187.211 0.187 40 0 ACABRN CS(=O)(=O)C1(Cl)CC1 217750550 168291758 /nfs/dbraw/zinc/29/17/58/168291758.db2.gz XAWCTDGVFBKSJE-UHFFFAOYSA-N 0 0 154.618 0.760 40 0 ACABRN CS(=O)(=O)CC1(CO)CCC1 96532061 168291847 /nfs/dbraw/zinc/29/18/47/168291847.db2.gz UNLSSFWZRAUQNY-UHFFFAOYSA-N 0 0 178.253 0.194 40 0 ACABRN CS(=O)(=O)CCc1ccccc1N 52919228 168291943 /nfs/dbraw/zinc/29/19/43/168291943.db2.gz KINOHEHSGYTXCC-UHFFFAOYSA-N 0 0 199.275 0.856 40 0 ACABRN CS(=O)(=O)N(C=O)c1ccccc1 1574122 168291953 /nfs/dbraw/zinc/29/19/53/168291953.db2.gz SZQMYECQSIEIGO-UHFFFAOYSA-N 0 0 199.231 0.609 40 0 ACABRN CS(=O)(=O)C1(CO)CC2(CC2)C1 96526991 168292014 /nfs/dbraw/zinc/29/20/14/168292014.db2.gz IOHNYBTXMGZNKI-UHFFFAOYSA-N 0 0 190.264 0.336 40 0 ACABRN CS(=O)(=O)C1(C(N)=S)CCC1 96531922 168292030 /nfs/dbraw/zinc/29/20/30/168292030.db2.gz OSSPNMSYOYGOHQ-UHFFFAOYSA-N 0 0 193.293 0.240 40 0 ACABRN CS(=O)(=O)CC1(C(N)=S)CC1 96532029 168292046 /nfs/dbraw/zinc/29/20/46/168292046.db2.gz AQVGSBGSSAZUPK-UHFFFAOYSA-N 0 0 193.293 0.097 40 0 ACABRN CS(=O)(=O)CC(=O)C1CC1 68911472 168292277 /nfs/dbraw/zinc/29/22/77/168292277.db2.gz CKXWAOHLUAHKIE-UHFFFAOYSA-N 0 0 162.210 0.010 40 0 in-vitro ACABRN CS(=O)(=O)Cc1ccsc1N 110771068 168292536 /nfs/dbraw/zinc/29/25/36/168292536.db2.gz KSDUUNVWWRDDCJ-UHFFFAOYSA-N 0 0 191.277 0.875 40 0 ACABRN CS(=O)(=O)C(F)(F)F 73739163 168292576 /nfs/dbraw/zinc/29/25/76/168292576.db2.gz ARUIMKUOHIINGI-UHFFFAOYSA-N 0 0 148.105 0.551 40 0 in-vitro ACABRN CS(=O)(=O)NCc1ccsc1 38586493 168292986 /nfs/dbraw/zinc/29/29/86/168292986.db2.gz ZYXPWCHAUMABDJ-UHFFFAOYSA-N 0 0 191.277 0.797 40 0 ACABRN CS(=O)(=O)Oc1ccccn1 6500251 168293010 /nfs/dbraw/zinc/29/30/10/168293010.db2.gz CTQCXFVXBNJCTE-UHFFFAOYSA-N 0 0 173.193 0.420 40 0 ACABRN CS(=O)(=O)N1O[C@@H]1c1ccccc1 6485192 168293109 /nfs/dbraw/zinc/29/31/09/168293109.db2.gz MQLZOPXMXAGMJH-VEDVMXKPSA-N 0 0 199.231 0.892 40 0 ACABRN CS(=O)(=O)[C@@H]1CCCCC(=O)N1 169274620 168293200 /nfs/dbraw/zinc/29/32/00/168293200.db2.gz JAZUOIQMODKXCC-SSDOTTSWSA-N 0 0 191.252 0.047 40 0 ACABRN CS(=O)(=O)[C@@H](CO)C1CCCC1 96526862 168293204 /nfs/dbraw/zinc/29/32/04/168293204.db2.gz OFXJPIWLGRPNPF-QMMMGPOBSA-N 0 0 192.280 0.582 40 0 ACABRN CS(=O)(=O)[C@@H]1CC[C@H](CO)C1 217939752 168293482 /nfs/dbraw/zinc/29/34/82/168293482.db2.gz HUSPVNIGZODPBC-NKWVEPMBSA-N 0 0 178.253 0.192 40 0 ACABRN CS(=O)(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 14186071 168293501 /nfs/dbraw/zinc/29/35/01/168293501.db2.gz VOJDCHSWESIWMR-RNJXMRFFSA-N 0 0 189.280 0.724 40 0 ACABRN CS(=O)(=O)[C@@H]1CC[C@@H](CO)C1 217939598 168293584 /nfs/dbraw/zinc/29/35/84/168293584.db2.gz HUSPVNIGZODPBC-RNFRBKRXSA-N 0 0 178.253 0.192 40 0 ACABRN CS(=O)(=O)N1Cc2ccccc2C1 39206255 168293613 /nfs/dbraw/zinc/29/36/13/168293613.db2.gz FMTMHUHSJGPFNW-UHFFFAOYSA-N 0 0 197.259 0.962 40 0 ACABRN CS(=O)(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2 14186069 168293698 /nfs/dbraw/zinc/29/36/98/168293698.db2.gz VOJDCHSWESIWMR-XLPZGREQSA-N 0 0 189.280 0.724 40 0 ACABRN CS(=O)(=O)N1O[C@H]1c1ccccc1 5553130 168293918 /nfs/dbraw/zinc/29/39/18/168293918.db2.gz MQLZOPXMXAGMJH-IENPIDJESA-N 0 0 199.231 0.892 40 0 ACABRN CS(=O)(=O)c1cc(N)cc(F)c1 40222778 168294476 /nfs/dbraw/zinc/29/44/76/168294476.db2.gz YGJDIAPCMQSWTJ-UHFFFAOYSA-N 0 0 189.211 0.811 40 0 ACABRN CS(=O)(=O)c1c[nH]nc1C1CC1 95097871 168294479 /nfs/dbraw/zinc/29/44/79/168294479.db2.gz NPNUIFGYGCSBRE-UHFFFAOYSA-N 0 0 186.236 0.691 40 0 ACABRN CS(=O)(=O)[C@H]1CCCCC(=O)N1 169274709 168294614 /nfs/dbraw/zinc/29/46/14/168294614.db2.gz JAZUOIQMODKXCC-ZETCQYMHSA-N 0 0 191.252 0.047 40 0 ACABRN CS(=O)(=O)c1cccc(F)n1 202827740 168295377 /nfs/dbraw/zinc/29/53/77/168295377.db2.gz YJWIRKXKZZIIOA-UHFFFAOYSA-N 0 0 175.184 0.624 40 0 ACABRN CS(=O)(=O)c1nsc(Cl)n1 4290471 168295494 /nfs/dbraw/zinc/29/54/94/168295494.db2.gz OJHNOEXAECSREP-UHFFFAOYSA-N 0 0 198.656 0.595 40 0 ACABRN CS(=O)(=O)[C@H]1CC[C@H](CO)C1 217939826 168295729 /nfs/dbraw/zinc/29/57/29/168295729.db2.gz HUSPVNIGZODPBC-BQBZGAKWSA-N 0 0 178.253 0.192 40 0 ACABRN CS(=O)(=O)[C@H](CO)C1CCCC1 96526863 168295798 /nfs/dbraw/zinc/29/57/98/168295798.db2.gz OFXJPIWLGRPNPF-MRVPVSSYSA-N 0 0 192.280 0.582 40 0 ACABRN CS(=O)(=O)[C@H]1CC[C@@H](CO)C1 217939671 168295875 /nfs/dbraw/zinc/29/58/75/168295875.db2.gz HUSPVNIGZODPBC-RQJHMYQMSA-N 0 0 178.253 0.192 40 0 ACABRN CSC(=O)N1CCN(C)CC1 31638056 168296359 /nfs/dbraw/zinc/29/63/59/168296359.db2.gz UTUARDKINWECTA-UHFFFAOYSA-N 0 0 174.269 0.717 40 0 ACABRN CSC(C)(C)[C@@H]([NH3+])C(=O)[O-] 38522838 168297119 /nfs/dbraw/zinc/29/71/19/168297119.db2.gz XSMLYGQTOGLZDA-BYPYZUCNSA-N 0 0 163.242 0.540 40 0 in-vitro ACABRN CSC(=O)N1CCOCC1 1689356 168297176 /nfs/dbraw/zinc/29/71/76/168297176.db2.gz GFGJXFMKWXUIMS-UHFFFAOYSA-N 0 0 161.226 0.802 40 0 ACABRN CSC(=N)NN=C(N)SC 6425100 168297422 /nfs/dbraw/zinc/29/74/22/168297422.db2.gz FMAOSPKGSOCLQK-UHFFFAOYSA-N 0 0 178.286 0.676 40 0 ACABRN CSc1nc(=O)cc[nH]1 100190794 168297543 /nfs/dbraw/zinc/29/75/43/168297543.db2.gz NGNHEBHDAMZDFA-UHFFFAOYSA-N 0 0 142.183 0.707 40 0 ACABRN CSC1=NNC(SC)=NN1 6425163 168297566 /nfs/dbraw/zinc/29/75/66/168297566.db2.gz LNYJEPPVBXMFNT-UHFFFAOYSA-N 0 0 176.270 0.447 40 0 ACABRN CSCC[C@@H](C(=O)[O-])[NH+](C)C 1677421 168299866 /nfs/dbraw/zinc/29/98/66/168299866.db2.gz FLEXUHXAXRFRAU-LURJTMIESA-N 0 0 177.269 0.754 40 0 in-vitro ACABRN CSCCCC[C@H]([NH3+])C(=O)[O-] 2046370 168299972 /nfs/dbraw/zinc/29/99/72/168299972.db2.gz FBWIRBFZWNIGJC-LURJTMIESA-N 0 0 177.269 0.932 40 0 in-vitro ACABRN CSCC[NH+](C)C 2145023 168300433 /nfs/dbraw/zinc/30/04/33/168300433.db2.gz OTMMCRBCJDEJKA-UHFFFAOYSA-N 0 0 119.233 0.911 40 0 ACABRN CSCCCC(N)=O 1595592 168300499 /nfs/dbraw/zinc/30/04/99/168300499.db2.gz JCERQDSYEXAYTH-UHFFFAOYSA-N 0 0 133.216 0.615 40 0 ACABRN CSCC[C@@H](C)NN 104561015 168301077 /nfs/dbraw/zinc/30/10/77/168301077.db2.gz SJFSNZAPNKJAOC-RXMQYKEDSA-N 0 0 134.248 0.591 40 0 ACABRN CSCCCC[C@@H]([NH3+])C(=O)[O-] 1577246 168301544 /nfs/dbraw/zinc/30/15/44/168301544.db2.gz FBWIRBFZWNIGJC-ZCFIWIBFSA-N 0 0 177.269 0.932 40 0 in-vitro ACABRN CSCC[C@H](NC(C)=O)C(C)=O 2028421 168301811 /nfs/dbraw/zinc/30/18/11/168301811.db2.gz PVLSTCFPIWBMAQ-QMMMGPOBSA-N 0 0 189.280 0.833 40 0 ACABRN CSCSC[C@@H]([NH3+])C(=O)[O-] 1614703 168301899 /nfs/dbraw/zinc/30/18/99/168301899.db2.gz VHYPETWOECSQQP-SCSAIBSYSA-N 0 0 181.282 0.452 40 0 ACABRN CSCS(C)(=O)=O 1659426 168301981 /nfs/dbraw/zinc/30/19/81/168301981.db2.gz MPHBIACXKTZAFW-UHFFFAOYSA-N 0 0 140.229 0.352 40 0 ACABRN CSCC[C@H](C)NN 104561012 168302081 /nfs/dbraw/zinc/30/20/81/168302081.db2.gz SJFSNZAPNKJAOC-YFKPBYRVSA-N 0 0 134.248 0.591 40 0 ACABRN CSCC[C@H]([NH3+])[P@@H](=O)[O-] 29326788 168302117 /nfs/dbraw/zinc/30/21/17/168302117.db2.gz CZRBNMUARBZMHQ-SCSAIBSYSA-N 0 0 169.186 0.491 40 0 in-vivo ACABRN CSC[C@@H](C)[C@H]([NH3+])C(=O)[O-] 1763739 168302269 /nfs/dbraw/zinc/30/22/69/168302269.db2.gz JNHATNWAMGXQJQ-UHNVWZDZSA-N 0 0 163.242 0.397 40 0 ACABRN CSCN(C)C 5957997 168302359 /nfs/dbraw/zinc/30/23/59/168302359.db2.gz MWNLDNCXYVZDHX-UHFFFAOYSA-N 0 0 105.206 0.869 40 0 ACABRN CSCC[C@@H](NC(C)=O)C(C)=O 1563585 168302470 /nfs/dbraw/zinc/30/24/70/168302470.db2.gz PVLSTCFPIWBMAQ-MRVPVSSYSA-N 0 0 189.280 0.833 40 0 ACABRN CSC[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 1763742 168302498 /nfs/dbraw/zinc/30/24/98/168302498.db2.gz JNHATNWAMGXQJQ-RFZPGFLSSA-N 0 0 163.242 0.397 40 0 ACABRN CSCC[C@@H]([NH3+])[P@@H](=O)[O-] 29326783 168302586 /nfs/dbraw/zinc/30/25/86/168302586.db2.gz CZRBNMUARBZMHQ-BYPYZUCNSA-N 0 0 169.186 0.491 40 0 in-vivo ACABRN CSCCn1cc(N)cn1 50615278 168302766 /nfs/dbraw/zinc/30/27/66/168302766.db2.gz WMMYHPLXJGMXIN-UHFFFAOYSA-N 0 0 157.242 0.828 40 0 ACABRN CSCC[C@H]([NH3+])[P@@](C)(=O)[O-] 31861403 168302839 /nfs/dbraw/zinc/30/28/39/168302839.db2.gz OUQYPJOGYALLBV-RXMQYKEDSA-N 0 0 183.213 0.925 40 0 in-vitro ACABRN CSCC[C@@H]([NH3+])[P@@](C)(=O)[O-] 31861401 168302933 /nfs/dbraw/zinc/30/29/33/168302933.db2.gz OUQYPJOGYALLBV-YFKPBYRVSA-N 0 0 183.213 0.925 40 0 in-vitro ACABRN CSCC[C@H](C(=O)[O-])[NH+](C)C 2045309 168303613 /nfs/dbraw/zinc/30/36/13/168303613.db2.gz FLEXUHXAXRFRAU-ZCFIWIBFSA-N 0 0 177.269 0.754 40 0 in-vitro ACABRN CSC[C@@H](C)NN 104560980 168303642 /nfs/dbraw/zinc/30/36/42/168303642.db2.gz ZKLZOKIAGQHBPA-SCSAIBSYSA-N 0 0 120.221 0.201 40 0 ACABRN CSCN1CCOCC1 31669951 168303653 /nfs/dbraw/zinc/30/36/53/168303653.db2.gz RHSNOMFQRADHAB-UHFFFAOYSA-N 0 0 147.243 0.639 40 0 ACABRN CSC[C@H](C)NN 104560978 168304481 /nfs/dbraw/zinc/30/44/81/168304481.db2.gz ZKLZOKIAGQHBPA-BYPYZUCNSA-N 0 0 120.221 0.201 40 0 ACABRN CSC[C@H](C)[C@H]([NH3+])C(=O)[O-] 1763738 168304961 /nfs/dbraw/zinc/30/49/61/168304961.db2.gz JNHATNWAMGXQJQ-WHFBIAKZSA-N 0 0 163.242 0.397 40 0 ACABRN CSC[C@H](C)[C@@H]([NH3+])C(=O)[O-] 1763740 168305202 /nfs/dbraw/zinc/30/52/02/168305202.db2.gz JNHATNWAMGXQJQ-CRCLSJGQSA-N 0 0 163.242 0.397 40 0 ACABRN CSNC(C)=O 1870004 168306279 /nfs/dbraw/zinc/30/62/79/168306279.db2.gz GGQQANJFYSLXPI-UHFFFAOYSA-N 0 0 105.162 0.401 40 0 ACABRN CS[C@H]1CCS(=O)(=O)C1 5676565 168307301 /nfs/dbraw/zinc/30/73/01/168307301.db2.gz XHLGKFGGHZLAMS-YFKPBYRVSA-N 0 0 166.267 0.537 40 0 ACABRN CS[C@@H]1CCS(=O)(=O)C1 5676564 168307344 /nfs/dbraw/zinc/30/73/44/168307344.db2.gz XHLGKFGGHZLAMS-RXMQYKEDSA-N 0 0 166.267 0.537 40 0 ACABRN CS[C@@H]1OC(C)(C)OC1=O 5496893 168307606 /nfs/dbraw/zinc/30/76/06/168307606.db2.gz PGAQFJZRGLYUSX-YFKPBYRVSA-N 0 0 162.210 0.985 40 0 ACABRN CSc1cc(C=O)[nH]n1 39061050 168308682 /nfs/dbraw/zinc/30/86/82/168308682.db2.gz AFSVGHNXPKVXNV-UHFFFAOYSA-N 0 0 142.183 0.944 40 0 ACABRN CSc1c(C(=O)[O-])ccc[n+]1C 334934 168308729 /nfs/dbraw/zinc/30/87/29/168308729.db2.gz FDNATJWJFBXLEE-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1cc(N)n(C)n1 87584225 168309113 /nfs/dbraw/zinc/30/91/13/168309113.db2.gz HHPFNXZFTOGONT-UHFFFAOYSA-N 0 0 143.215 0.724 40 0 in-vitro ACABRN CSc1cc(=O)[nH]c(N)n1 17301567 168309154 /nfs/dbraw/zinc/30/91/54/168309154.db2.gz YRUSLGRCVKHFAP-UHFFFAOYSA-N 0 0 157.198 0.074 40 0 ACABRN CSc1cc(N)nc(=O)[nH]1 1677537 168309160 /nfs/dbraw/zinc/30/91/60/168309160.db2.gz JNCLHAIJSNQOCT-UHFFFAOYSA-N 0 0 157.198 0.074 40 0 ACABRN CSc1cc(C(=O)[O-])cc[n+]1C 335026 168309224 /nfs/dbraw/zinc/30/92/24/168309224.db2.gz RPKXXDJTZFITOQ-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1cc[n+](C)cc1C(=O)[O-] 335000 168309264 /nfs/dbraw/zinc/30/92/64/168309264.db2.gz DHSARIBETSFBEG-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1cc(=O)[nH]cn1 18178935 168309394 /nfs/dbraw/zinc/30/93/94/168309394.db2.gz BTIAVKOUWHGNFD-UHFFFAOYSA-N 0 0 142.183 0.492 40 0 ACABRN CSc1cc(C)n2nnnc2n1 1557823 168309646 /nfs/dbraw/zinc/30/96/46/168309646.db2.gz GNUFUKRIKIRYJR-UHFFFAOYSA-N 0 0 181.224 0.550 40 0 ACABRN CS[C@H]1OC(C)(C)OC1=O 4958302 168309683 /nfs/dbraw/zinc/30/96/83/168309683.db2.gz PGAQFJZRGLYUSX-RXMQYKEDSA-N 0 0 162.210 0.985 40 0 ACABRN CSc1c[n+](C)ccc1C(=O)[O-] 335007 168309752 /nfs/dbraw/zinc/30/97/52/168309752.db2.gz CXXGSYCMPLKVEG-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1c[nH]c(=O)nc1N 1685875 168310018 /nfs/dbraw/zinc/31/00/18/168310018.db2.gz NIDNGLFVCJOXBU-UHFFFAOYSA-N 0 0 157.198 0.074 40 0 ACABRN CSc1ccc(C(=O)[O-])c[n+]1C 335032 168310418 /nfs/dbraw/zinc/31/04/18/168310418.db2.gz BUSBDPZJXLWBNH-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1ccc(N)nn1 15021754 168310791 /nfs/dbraw/zinc/31/07/91/168310791.db2.gz ZDISBPCSJYBKFJ-UHFFFAOYSA-N 0 0 141.199 0.781 40 0 ACABRN CSc1ccc(C(=O)[O-])[n+](C)c1 335017 168311288 /nfs/dbraw/zinc/31/12/88/168311288.db2.gz SGGZWURFLWEEPY-UHFFFAOYSA-O 0 0 184.240 0.931 40 0 ACABRN CSc1ccc(C(=O)C(O)O)cc1 33756209 168311401 /nfs/dbraw/zinc/31/14/01/168311401.db2.gz RYGIEWYRFFTBDD-UHFFFAOYSA-N 0 0 198.243 0.902 40 0 ACABRN CSc1ccc(C(N)=O)cn1 1697334 168311458 /nfs/dbraw/zinc/31/14/58/168311458.db2.gz ZVDPECSGNIQOCM-UHFFFAOYSA-N 0 0 168.221 0.902 40 0 ACABRN CSc1nc(N)n2nc(C)cc2n1 16942429 168313475 /nfs/dbraw/zinc/31/34/75/168313475.db2.gz SHUSXPMWXKJAEY-UHFFFAOYSA-N 0 0 195.251 0.737 40 0 ACABRN CSc1nc(N)nc2c1ncn2C 1669586 168313523 /nfs/dbraw/zinc/31/35/23/168313523.db2.gz JSZRTOHSZPQKJZ-UHFFFAOYSA-N 0 0 195.251 0.667 40 0 ACABRN CSc1nc(CO)c(CO)n1C 13216794 168313684 /nfs/dbraw/zinc/31/36/84/168313684.db2.gz UOMQKJDFWKVMSV-UHFFFAOYSA-N 0 0 188.252 0.127 40 0 ACABRN CSc1nc2[nH]ncc2c(=O)[nH]1 8684092 168313764 /nfs/dbraw/zinc/31/37/64/168313764.db2.gz PDEMJBQWVFOIGO-UHFFFAOYSA-N 0 0 182.208 0.780 40 0 ACABRN CSc1nc(N)c(C)c(=O)n1C 330419 168313958 /nfs/dbraw/zinc/31/39/58/168313958.db2.gz NORZOCSYIXODJH-UHFFFAOYSA-N 0 0 185.252 0.393 40 0 ACABRN CSc1[nH]c(=O)ncc1F 16952036 168313994 /nfs/dbraw/zinc/31/39/94/168313994.db2.gz ZNQJXXSIFASBGD-UHFFFAOYSA-N 0 0 160.173 0.631 40 0 ACABRN CSc1nc2c(N)ncnc2n1C 1642736 168314015 /nfs/dbraw/zinc/31/40/15/168314015.db2.gz KXBLJZGZRLZVLE-UHFFFAOYSA-N 0 0 195.251 0.667 40 0 ACABRN CSc1nc2ccccc2[n+]([O-])n1 162442 168314128 /nfs/dbraw/zinc/31/41/28/168314128.db2.gz KBZCEKVTVNZKSW-UHFFFAOYSA-N 0 0 193.231 0.985 40 0 ACABRN CSc1nc(C)cc(NC(N)=O)n1 375494 168314157 /nfs/dbraw/zinc/31/41/57/168314157.db2.gz VXOZXIUKVMCNBE-UHFFFAOYSA-N 0 0 198.251 0.998 40 0 ACABRN CSc1nc(N)nc2nc(N)[nH]c12 1676897 168314222 /nfs/dbraw/zinc/31/42/22/168314222.db2.gz RQZNPTOABBPGGU-UHFFFAOYSA-N 0 0 196.239 0.239 40 0 ACABRN CSc1n[nH]c(=O)c2[nH]cnc12 1692107 168314247 /nfs/dbraw/zinc/31/42/47/168314247.db2.gz RTGVGYBMQVNBMV-UHFFFAOYSA-N 0 0 182.208 0.368 40 0 ACABRN CSc1nc(N)nc2nc(C)[nH]c12 4430599 168314325 /nfs/dbraw/zinc/31/43/25/168314325.db2.gz DGNGCHDQCOSKLS-UHFFFAOYSA-N 0 0 195.251 0.965 40 0 ACABRN CSc1nc(N)nc(SC)n1 1662262 168314422 /nfs/dbraw/zinc/31/44/22/168314422.db2.gz BZPFCRITPBZODE-UHFFFAOYSA-N 0 0 188.281 0.898 40 0 ACABRN CSc1nc(N)n2nccc2n1 8659452 168314553 /nfs/dbraw/zinc/31/45/53/168314553.db2.gz YMCJUUUSDWYSOI-UHFFFAOYSA-N 0 0 181.224 0.428 40 0 ACABRN CSc1nc(C(N)=O)cc(=O)[nH]1 13467786 168314612 /nfs/dbraw/zinc/31/46/12/168314612.db2.gz MQSSLXZDMDJZTR-UHFFFAOYSA-N 0 0 185.208 0.003 40 0 ACABRN CSc1cnc[nH]c1=O 76575313 168314629 /nfs/dbraw/zinc/31/46/29/168314629.db2.gz WVUXZQFESGOSIM-UHFFFAOYSA-N 0 0 142.183 0.492 40 0 ACABRN CSc1nc(O)cc(=O)n1C 1683991 168314636 /nfs/dbraw/zinc/31/46/36/168314636.db2.gz GSRVGERUVCNBSG-UHFFFAOYSA-N 0 0 172.209 0.208 40 0 ACABRN CSc1nc(N)c(N=O)c(N)n1 4085851 168314698 /nfs/dbraw/zinc/31/46/98/168314698.db2.gz QHDIORZOMVHNGS-UHFFFAOYSA-N 0 0 185.212 0.761 40 0 ACABRN CSc1nc(N)n(C)n1 17024981 168314747 /nfs/dbraw/zinc/31/47/47/168314747.db2.gz IPNJAXGQPBLGQA-UHFFFAOYSA-N 0 0 144.203 0.119 40 0 ACABRN CSc1cnnc(N)c1 30678126 168314897 /nfs/dbraw/zinc/31/48/97/168314897.db2.gz MTBKONLQXIFBGB-UHFFFAOYSA-N 0 0 141.199 0.781 40 0 ACABRN CSc1nc2c(C)[nH]nc2c(=O)[nH]1 8628645 168315181 /nfs/dbraw/zinc/31/51/81/168315181.db2.gz IXTODJVWZCXXER-UHFFFAOYSA-N 0 0 196.235 0.677 40 0 ACABRN CSc1[nH]c(=O)nnc1C 162706 168315190 /nfs/dbraw/zinc/31/51/90/168315190.db2.gz QAUDRLYWVFASED-UHFFFAOYSA-N 0 0 157.198 0.195 40 0 ACABRN CSc1nc(N)nc2n[nH]nc12 4430676 168315196 /nfs/dbraw/zinc/31/51/96/168315196.db2.gz QPNHQBKEVKPIOS-UHFFFAOYSA-N 0 0 182.212 0.052 40 0 ACABRN CSc1nc(N)c2n[nH]nc2n1 4964046 168315225 /nfs/dbraw/zinc/31/52/25/168315225.db2.gz WPLZVUBPBZYUIV-UHFFFAOYSA-N 0 0 182.212 0.052 40 0 ACABRN CSc1nc2c(=O)[nH]cnc2[nH]1 8581267 168315239 /nfs/dbraw/zinc/31/52/39/168315239.db2.gz JUWSXVHEVARMGZ-UHFFFAOYSA-N 0 0 182.208 0.368 40 0 ACABRN CSc1nc(NN)n2nccc2n1 1580000 168315266 /nfs/dbraw/zinc/31/52/66/168315266.db2.gz AEMYSEGRNTZEMS-UHFFFAOYSA-N 0 0 196.239 0.132 40 0 ACABRN CSc1nc2c(cnn2C)c(=O)[nH]1 16890092 168315293 /nfs/dbraw/zinc/31/52/93/168315293.db2.gz KKNUNGSOSYWDFL-UHFFFAOYSA-N 0 0 196.235 0.379 40 0 ACABRN CSc1nc(C)cc(NCCO)n1 11849570 168315421 /nfs/dbraw/zinc/31/54/21/168315421.db2.gz JUILMOAIAHXNNE-UHFFFAOYSA-N 0 0 199.279 0.911 40 0 ACABRN CSc1nc2c(c(=O)[nH]1)CC(=O)N2 16939869 168315434 /nfs/dbraw/zinc/31/54/34/168315434.db2.gz GAYIRLQQBAYKGG-UHFFFAOYSA-N 0 0 197.219 0.399 40 0 ACABRN CSc1nc(=O)cc(N)n1C 1723412 168315451 /nfs/dbraw/zinc/31/54/51/168315451.db2.gz LNBXCBUTLDMJIO-UHFFFAOYSA-N 0 0 171.225 0.084 40 0 ACABRN CSc1ncncc1N 1559181 168315728 /nfs/dbraw/zinc/31/57/28/168315728.db2.gz PNPSRJCHNORKJY-UHFFFAOYSA-N 0 0 141.199 0.781 40 0 ACABRN CSc1ncnc2c1nnn2C 1671950 168316334 /nfs/dbraw/zinc/31/63/34/168316334.db2.gz RTJGCPZHRASTEJ-UHFFFAOYSA-N 0 0 181.224 0.480 40 0 ACABRN CSc1nc2n[nH]c(=O)c-2c[nH]1 26441038 168316531 /nfs/dbraw/zinc/31/65/31/168316531.db2.gz AERITGXHLJUXPT-UHFFFAOYSA-N 0 0 182.208 0.780 40 0 ACABRN CSc1ncc(N)c(=O)[nH]1 17315889 168316644 /nfs/dbraw/zinc/31/66/44/168316644.db2.gz QTTKCUGUBUQSFB-UHFFFAOYSA-N 0 0 157.198 0.074 40 0 ACABRN CSc1ncc(F)c(NN)n1 34534100 168316651 /nfs/dbraw/zinc/31/66/51/168316651.db2.gz KOKYQPMHXPZOJC-UHFFFAOYSA-N 0 0 174.204 0.623 40 0 ACABRN CSc1ncc2c(N)[nH]nc2n1 202234827 168316798 /nfs/dbraw/zinc/31/67/98/168316798.db2.gz YQLAXTBLCLWUIX-UHFFFAOYSA-N 0 0 181.224 0.657 40 0 ACABRN CSc1ncc(CO)c(C)n1 34451276 168316838 /nfs/dbraw/zinc/31/68/38/168316838.db2.gz KZDAADJPBWUPQK-UHFFFAOYSA-N 0 0 170.237 0.999 40 0 ACABRN CSc1ncc(CO)c(N2CC2)n1 1682712 168316840 /nfs/dbraw/zinc/31/68/40/168316840.db2.gz PEHYLHDLMNLXGX-UHFFFAOYSA-N 0 0 197.263 0.511 40 0 ACABRN CSc1ncc2c(=O)[nH]cnc2n1 13466439 168316843 /nfs/dbraw/zinc/31/68/43/168316843.db2.gz QSYONTNEHMOPDC-UHFFFAOYSA-N 0 0 194.219 0.847 40 0 ACABRN CSc1ncnc(N)c1N 330865 168316907 /nfs/dbraw/zinc/31/69/07/168316907.db2.gz HDOUAJIVCCNRFP-UHFFFAOYSA-N 0 0 156.214 0.363 40 0 ACABRN CSc1ncn(C)c1C(N)=O 13207630 168316942 /nfs/dbraw/zinc/31/69/42/168316942.db2.gz CMTNXTWOENMQFR-UHFFFAOYSA-N 0 0 171.225 0.241 40 0 ACABRN CSc1ncnc2n[nH]nc12 1670201 168317002 /nfs/dbraw/zinc/31/70/02/168317002.db2.gz AOBKOFZESRGVBW-UHFFFAOYSA-N 0 0 167.197 0.470 40 0 ACABRN CSc1nnc(CO)n1CC1CC1 96530455 168317294 /nfs/dbraw/zinc/31/72/94/168317294.db2.gz APRWUCPCPZKTMW-UHFFFAOYSA-N 0 0 199.279 0.902 40 0 ACABRN CSc1nncn1C 6480099 168317520 /nfs/dbraw/zinc/31/75/20/168317520.db2.gz XBLSDCLXSAHQJS-UHFFFAOYSA-N 0 0 129.188 0.537 40 0 ACABRN CSc1nnc2[nH]cnn12 6425475 168317890 /nfs/dbraw/zinc/31/78/90/168317890.db2.gz CSPQAFCNTBGPAI-UHFFFAOYSA-N 0 0 155.186 0.174 40 0 ACABRN CSc1nncc(C(C)=O)n1 26441220 168318077 /nfs/dbraw/zinc/31/80/77/168318077.db2.gz QFJZXJMDGPMYLI-UHFFFAOYSA-N 0 0 169.209 0.796 40 0 ACABRN CSc1nnc(C)n1C 4966597 168318177 /nfs/dbraw/zinc/31/81/77/168318177.db2.gz AYCWKAFDLXEDFP-UHFFFAOYSA-N 0 0 143.215 0.845 40 0 ACABRN CSc1nncc(N)n1 104632400 168318235 /nfs/dbraw/zinc/31/82/35/168318235.db2.gz FJOVULRKUUUYPP-UHFFFAOYSA-N 0 0 142.187 0.176 40 0 ACABRN CSc1nnc2[nH]c(=O)cc(C)n12 4249833 168318307 /nfs/dbraw/zinc/31/83/07/168318307.db2.gz JLIFYMAJYSQNSZ-UHFFFAOYSA-N 0 0 196.235 0.860 40 0 ACABRN CSc1nnc2n[nH]c(C)c2n1 1013219 168318351 /nfs/dbraw/zinc/31/83/51/168318351.db2.gz YYHYJRPYVRQKHO-UHFFFAOYSA-N 0 0 181.224 0.778 40 0 ACABRN CSc1nnc(CO)n1C1CC1 75844713 168318455 /nfs/dbraw/zinc/31/84/55/168318455.db2.gz RJDOENCFFVMFFR-UHFFFAOYSA-N 0 0 185.252 0.827 40 0 ACABRN CSc1nnc(C)n1N 2536944 168318718 /nfs/dbraw/zinc/31/87/18/168318718.db2.gz RCNIVPWINMSHOV-UHFFFAOYSA-N 0 0 144.203 0.022 40 0 ACABRN C[C@@H](C(=O)NC1CC1)n1cccn1 70162622 168326061 /nfs/dbraw/zinc/32/60/61/168326061.db2.gz AMXHICNERSOENR-ZETCQYMHSA-N 0 0 179.223 0.723 40 0 ACABRN C[C@@H](C(=O)C1CC1)S(C)(=O)=O 96518001 168326182 /nfs/dbraw/zinc/32/61/82/168326182.db2.gz SSBUZQNZRGMHPJ-YFKPBYRVSA-N 0 0 176.237 0.399 40 0 ACABRN C[C@@H](C(N)=O)N1CCC=C(F)C1 307308302 168329016 /nfs/dbraw/zinc/32/90/16/168329016.db2.gz AAAQHBWKQNRSJZ-LURJTMIESA-N 0 0 172.203 0.419 40 0 ACABRN C[C@@H](C1(C)CC1)S(N)(=O)=O 50350518 168329081 /nfs/dbraw/zinc/32/90/81/168329081.db2.gz NOWYTCZMDRORSJ-YFKPBYRVSA-N 0 0 163.242 0.464 40 0 ACABRN C[C@@H](C(N)=O)C1CC1 72209839 168330000 /nfs/dbraw/zinc/33/00/00/168330000.db2.gz DEBJDLHESNGTQT-SCSAIBSYSA-N 0 0 113.160 0.518 40 0 ACABRN C[C@@H](C1CC1)n1ncnc1N 54404576 168330819 /nfs/dbraw/zinc/33/08/19/168330819.db2.gz UZTJXIMHFYJKSE-YFKPBYRVSA-N 0 0 152.201 0.831 40 0 in-vitro ACABRN C[C@@H](C1CC1)S(N)(=O)=O 50350340 168331265 /nfs/dbraw/zinc/33/12/65/168331265.db2.gz CXNSKBMIKJOBIN-BYPYZUCNSA-N 0 0 149.215 0.073 40 0 ACABRN C[C@@H](CC(=O)[O-])[C@@H]1CCC[NH2+]1 72208186 168334840 /nfs/dbraw/zinc/33/48/40/168334840.db2.gz ONEBMMNDSHTUTR-BQBZGAKWSA-N 0 0 157.213 0.849 40 0 ACABRN C[C@@H](CC(N)=O)n1cccc1 96515829 168334935 /nfs/dbraw/zinc/33/49/35/168334935.db2.gz PTCZJABDOAWRHM-ZETCQYMHSA-N 0 0 152.197 0.925 40 0 ACABRN C[C@@H](CC(=O)[O-])[C@@H](C)[NH3+] 72208144 168336019 /nfs/dbraw/zinc/33/60/19/168336019.db2.gz CGHPFTQVVBLEBK-CRCLSJGQSA-N 0 0 131.175 0.444 40 0 ACABRN C[C@@H](CC(=O)[O-])[C@H]1CCC[NH2+]1 72208188 168336432 /nfs/dbraw/zinc/33/64/32/168336432.db2.gz ONEBMMNDSHTUTR-NKWVEPMBSA-N 0 0 157.213 0.849 40 0 ACABRN C[C@@H](CCF)[C@@H]([NH3+])C(=O)[O-] 1743352 168338342 /nfs/dbraw/zinc/33/83/42/168338342.db2.gz OWFHUNKSJOHTHB-CRCLSJGQSA-N 0 0 149.165 0.394 40 0 ACABRN C[C@@H](CCF)[C@H]([NH3+])C(=O)[O-] 1743346 168338357 /nfs/dbraw/zinc/33/83/57/168338357.db2.gz OWFHUNKSJOHTHB-WHFBIAKZSA-N 0 0 149.165 0.394 40 0 ACABRN C[C@@H](CCO)CCCO 6442996 168339275 /nfs/dbraw/zinc/33/92/75/168339275.db2.gz SQAJRDHPLTWZQT-SSDOTTSWSA-N 0 0 132.203 0.777 40 0 ACABRN C[C@@H](CSCCO)SCCO 5515622 168352413 /nfs/dbraw/zinc/35/24/13/168352413.db2.gz CHXNAPONCKOVJP-ZETCQYMHSA-N 0 0 196.337 0.826 40 0 ACABRN C[C@@H](CON)NC(=O)OC(C)(C)C 32008227 168353216 /nfs/dbraw/zinc/35/32/16/168353216.db2.gz SWALAYUOXONVQW-LURJTMIESA-N 0 0 190.243 0.790 40 0 in-vitro ACABRN C[C@@H](Cc1ccco1)C(=O)NC(N)=O 2041824 168353996 /nfs/dbraw/zinc/35/39/96/168353996.db2.gz QYQXJCIYEBTWQU-LURJTMIESA-N 0 0 196.206 0.653 40 0 ACABRN C[C@@H](Cc1ccc(O)cc1)NN 96125952 168354063 /nfs/dbraw/zinc/35/40/63/168354063.db2.gz HMOJXDBYJNHQPA-ZETCQYMHSA-N 0 0 166.224 0.787 40 0 ACABRN C[C@@H](Cc1ccc2c(c1)OCO2)NN 19167165 168354443 /nfs/dbraw/zinc/35/44/43/168354443.db2.gz ZTBPMPNPJPKIHB-ZETCQYMHSA-N 0 0 194.234 0.810 40 0 ACABRN C[C@@H](F)c1cc(=O)[nH]cn1 19615724 168355948 /nfs/dbraw/zinc/35/59/48/168355948.db2.gz JDOIUIUOQJNADX-SCSAIBSYSA-N 0 0 142.133 0.800 40 0 ACABRN C[C@@H](F)CCO 34227194 168356511 /nfs/dbraw/zinc/35/65/11/168356511.db2.gz YSAZHINBXCWZTE-SCSAIBSYSA-N 0 0 92.113 0.727 40 0 ACABRN C[C@@H](F)[C@H](C)[C@H]([NH3+])C(=O)[O-] 2025534 168356592 /nfs/dbraw/zinc/35/65/92/168356592.db2.gz OBENHMXGKAZGKQ-LMVFSUKVSA-N 0 0 149.165 0.392 40 0 ACABRN C[C@@H]([NH3+])C(=O)CCCCCC(=O)[O-] 1532844 168358412 /nfs/dbraw/zinc/35/84/12/168358412.db2.gz GUAHPAJOXVYFON-SSDOTTSWSA-N 0 0 187.239 0.938 40 0 endogenous,world ACABRN C[C@@H]([NH3+])[C@H](C)CC(=O)[O-] 72208145 168368539 /nfs/dbraw/zinc/36/85/39/168368539.db2.gz CGHPFTQVVBLEBK-RFZPGFLSSA-N 0 0 131.175 0.444 40 0 ACABRN C[C@@H]([NH2+]CC(=O)[O-])c1ccccn1 36722680 168378307 /nfs/dbraw/zinc/37/83/07/168378307.db2.gz YIJSZRAFGSCOCM-SSDOTTSWSA-N 0 0 180.207 0.817 40 0 ACABRN C[C@@H](NC=O)c1ccccn1 6732151 168378465 /nfs/dbraw/zinc/37/84/65/168378465.db2.gz WDQHLUIFRDFEMM-SSDOTTSWSA-N 0 0 150.181 0.889 40 0 ACABRN C[C@@H](NC=O)c1cccnc1 6732147 168378958 /nfs/dbraw/zinc/37/89/58/168378958.db2.gz VXOPFWHGVDOZIX-SSDOTTSWSA-N 0 0 150.181 0.889 40 0 ACABRN C[C@@H](NC=O)c1ccncc1 6732144 168379046 /nfs/dbraw/zinc/37/90/46/168379046.db2.gz OEJSQNUOOVMQGH-SSDOTTSWSA-N 0 0 150.181 0.889 40 0 ACABRN C[C@@H]([NH2+]CC(=O)[O-])c1cnccn1 70024888 168379178 /nfs/dbraw/zinc/37/91/78/168379178.db2.gz IXBCWYQXQSISRJ-ZCFIWIBFSA-N 0 0 181.195 0.212 40 0 ACABRN C[C@@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 22122464 168382039 /nfs/dbraw/zinc/38/20/39/168382039.db2.gz UYRRLWCTYDIUOL-RQJHMYQMSA-N 0 0 173.212 0.228 40 0 ACABRN C[C@@H](NN)c1ccc2c(c1)OCO2 19277420 168382771 /nfs/dbraw/zinc/38/27/71/168382771.db2.gz RPRMBSIIYSQVCB-ZCFIWIBFSA-N 0 0 180.207 0.940 40 0 ACABRN C[C@@H](NN)c1ccc2c(c1)OCCO2 19391280 168382785 /nfs/dbraw/zinc/38/27/85/168382785.db2.gz ZHDNTHXWWWXNLD-SSDOTTSWSA-N 0 0 194.234 0.982 40 0 ACABRN C[C@@H](NN)c1cc(O)cc(O)c1 104570139 168382838 /nfs/dbraw/zinc/38/28/38/168382838.db2.gz SRBKMTKDEDLJED-RXMQYKEDSA-N 0 0 168.196 0.622 40 0 ACABRN C[C@@H](NN)c1ccco1 19402553 168382855 /nfs/dbraw/zinc/38/28/55/168382855.db2.gz IQUWKHHFHMOVKD-RXMQYKEDSA-N 0 0 126.159 0.804 40 0 ACABRN C[C@@H](NN)c1cccc(O)c1 19399360 168383135 /nfs/dbraw/zinc/38/31/35/168383135.db2.gz DHCIEOLMZMJEQR-ZCFIWIBFSA-N 0 0 152.197 0.917 40 0 ACABRN C[C@@H](NN)c1cccn1C 104558860 168383156 /nfs/dbraw/zinc/38/31/56/168383156.db2.gz AKUKFNJTHDGNLR-ZCFIWIBFSA-N 0 0 139.202 0.549 40 0 ACABRN C[C@@H](NN)c1ccc(O)cc1 19392236 168383891 /nfs/dbraw/zinc/38/38/91/168383891.db2.gz ZJKNRQDAQZLYRR-ZCFIWIBFSA-N 0 0 152.197 0.917 40 0 ACABRN C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-] 20216489 168384318 /nfs/dbraw/zinc/38/43/18/168384318.db2.gz VUBJFICSUDBNJD-ZCFIWIBFSA-N 0 0 169.180 0.842 40 0 ACABRN C[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 22122472 168384550 /nfs/dbraw/zinc/38/45/50/168384550.db2.gz UYRRLWCTYDIUOL-RNFRBKRXSA-N 0 0 173.212 0.228 40 0 ACABRN C[C@@H](NN)c1ccc[nH]1 104558899 168384668 /nfs/dbraw/zinc/38/46/68/168384668.db2.gz ZYNHAVHOHNPACO-RXMQYKEDSA-N 0 0 125.175 0.539 40 0 ACABRN C[C@@H](Nc1ccccc1)C(N)=O 20307399 168386134 /nfs/dbraw/zinc/38/61/34/168386134.db2.gz PGBIPKRJYRBDCT-SSDOTTSWSA-N 0 0 164.208 0.972 40 0 ACABRN C[C@@H](O)C(=O)N[C@H]1CSC1(C)C 306391752 168386856 /nfs/dbraw/zinc/38/68/56/168386856.db2.gz DJKZVUYEPIRJKK-RITPCOANSA-N 0 0 189.280 0.377 40 0 ACABRN C[C@@H](O)/C=C\[C@@H](C)O 4743007 168387077 /nfs/dbraw/zinc/38/70/77/168387077.db2.gz AQSWYJHDAKIVIM-BIVJQQCZSA-N 0 0 116.160 0.304 40 0 ACABRN C[C@@H](O)C(=O)N1CCCCCC1 36757521 168387084 /nfs/dbraw/zinc/38/70/84/168387084.db2.gz UMVSNQCZRLAJLT-MRVPVSSYSA-N 0 0 171.240 0.770 40 0 ACABRN C[C@@H](O)C(=O)N[C@@H]1CSC1(C)C 306391747 168387835 /nfs/dbraw/zinc/38/78/35/168387835.db2.gz DJKZVUYEPIRJKK-PHDIDXHHSA-N 0 0 189.280 0.377 40 0 ACABRN C[C@@H](O)C(=O)Oc1ccccc1 17020101 168387964 /nfs/dbraw/zinc/38/79/64/168387964.db2.gz VJKGUHZEQQUQNR-SSDOTTSWSA-N 0 0 166.176 0.973 40 0 ACABRN C[C@@H](O)C(=O)NC1CCCCC1 11536301 168387967 /nfs/dbraw/zinc/38/79/67/168387967.db2.gz FPJMAEADNCPSRH-SSDOTTSWSA-N 0 0 171.240 0.816 40 0 ACABRN C[C@@H](O)C1(CO)CC1 32218184 168389109 /nfs/dbraw/zinc/38/91/09/168389109.db2.gz NGOMCXBCZJZKQB-RXMQYKEDSA-N 0 0 116.160 0.140 40 0 ACABRN C[C@@H](O)C1(CO)CCC1 96527251 168389167 /nfs/dbraw/zinc/38/91/67/168389167.db2.gz PKCJNHGXDWUISW-ZCFIWIBFSA-N 0 0 130.187 0.530 40 0 ACABRN C[C@@H](O)CC[C@@H](O)CCCO 1769353 168389277 /nfs/dbraw/zinc/38/92/77/168389277.db2.gz VPJIDASIZYCWGX-SFYZADRCSA-N 0 0 162.229 0.281 40 0 ACABRN C[C@@H](O)C1(CO)CCCC1 96527300 168389666 /nfs/dbraw/zinc/38/96/66/168389666.db2.gz OSCGSWQPAKUOEZ-SSDOTTSWSA-N 0 0 144.214 0.920 40 0 ACABRN C[C@@H](O)CC(N)=S 48249507 168390020 /nfs/dbraw/zinc/39/00/20/168390020.db2.gz GVKGVMXQVZHJID-GSVOUGTGSA-N 0 0 119.189 0.043 40 0 ACABRN C[C@@H](O)CC(C)(C)NC(=O)[C@@H](C)O 1712698 168390035 /nfs/dbraw/zinc/39/00/35/168390035.db2.gz WZROOTHWRPLSTR-RNFRBKRXSA-N 0 0 189.255 0.033 40 0 ACABRN C[C@@H](O)CC[C@H](O)CCCO 1769346 168390588 /nfs/dbraw/zinc/39/05/88/168390588.db2.gz VPJIDASIZYCWGX-HTQZYQBOSA-N 0 0 162.229 0.281 40 0 ACABRN C[C@@H](O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 37688188 168392492 /nfs/dbraw/zinc/39/24/92/168392492.db2.gz NNYOABTZLCYYDN-SFYZADRCSA-N 0 0 187.239 0.164 40 0 ACABRN C[C@@H](O)CN1C[C@H]1C 1684946 168393077 /nfs/dbraw/zinc/39/30/77/168393077.db2.gz CJOCKSGVKIOKFQ-CQMSUOBXSA-N 0 0 115.176 0.071 40 0 ACABRN C[C@@H](O)CNc1ncnc2n[nH]cc12 11856469 168395482 /nfs/dbraw/zinc/39/54/82/168395482.db2.gz LASGPOXTDUGHKD-RXMQYKEDSA-N 0 0 193.210 0.146 40 0 ACABRN C[C@@H](O)C[C@@H](C)CO 1648169 168395487 /nfs/dbraw/zinc/39/54/87/168395487.db2.gz PNJNLCNHYSWUPT-PHDIDXHHSA-N 0 0 118.176 0.386 40 0 ACABRN C[C@@H](O)CSC[C@@H](C)O 1712619 168395561 /nfs/dbraw/zinc/39/55/61/168395561.db2.gz WGLYLHNRGWWZMW-PHDIDXHHSA-N 0 0 150.243 0.481 40 0 ACABRN C[C@@H](O)CNc1nccnc1Cl 39310811 168395942 /nfs/dbraw/zinc/39/59/42/168395942.db2.gz KYWKDSCKDVEWCK-RXMQYKEDSA-N 0 0 187.630 0.923 40 0 ACABRN C[C@@H](O)CSCCO 6036731 168396104 /nfs/dbraw/zinc/39/61/04/168396104.db2.gz WNNRUOPGOIGERJ-RXMQYKEDSA-N 0 0 136.216 0.093 40 0 in-vitro ACABRN C[C@@H](O)COC(F)(F)F 16159289 168396443 /nfs/dbraw/zinc/39/64/43/168396443.db2.gz MKYMZVXJKBOGLV-GSVOUGTGSA-N 0 0 144.092 0.904 40 0 ACABRN C[C@@H](O)C[NH2+][C@H](C)c1cnn(C)c1 44495901 168396499 /nfs/dbraw/zinc/39/64/99/168396499.db2.gz GJKGLYZHOYTOTJ-HTQZYQBOSA-N 0 0 183.255 0.452 40 0 ACABRN C[C@@H](O)C[C@H]1CC(=O)CCC1=O 1744429 168396765 /nfs/dbraw/zinc/39/67/65/168396765.db2.gz XVXYQQCIFJZOLO-RQJHMYQMSA-N 0 0 170.208 0.696 40 0 ACABRN C[C@@H](O)[C@@H](C(=O)[O-])[NH+]1CCCCC1 1690366 168396942 /nfs/dbraw/zinc/39/69/42/168396942.db2.gz KMPRGPQPBOQTKH-SFYZADRCSA-N 0 0 187.239 0.306 40 0 ACABRN C[C@@H](O)[C@@H](O)/C=C/c1cccc(=O)o1 31166456 168396962 /nfs/dbraw/zinc/39/69/62/168396962.db2.gz HAMNKHJHOZJTEE-FLHCDVKPSA-N 0 0 196.202 0.395 40 0 biogenic,in-vitro ACABRN C[C@@H](O)[C@@H](O)OCc1ccccc1 35626972 168397251 /nfs/dbraw/zinc/39/72/51/168397251.db2.gz FZBNYQKFWNXXPP-SCZZXKLOSA-N 0 0 182.219 0.902 40 0 ACABRN C[C@@H](O)[C@@H]1CCCCO1 162113636 168397401 /nfs/dbraw/zinc/39/74/01/168397401.db2.gz JSTOTKFHZZYCBV-RQJHMYQMSA-N 0 0 130.187 0.936 40 0 ACABRN C[C@@H](O)OC(F)(F)F 16159293 168397525 /nfs/dbraw/zinc/39/75/25/168397525.db2.gz SAJLUSFPPABEGS-REOHCLBHSA-N 0 0 130.065 0.861 40 0 ACABRN C[C@@H](O)C[C@@H](O)C[C@@H]1CCCO1 4683450 168397577 /nfs/dbraw/zinc/39/75/77/168397577.db2.gz UMLZIRVYKWDEPM-HLTSFMKQSA-N 0 0 174.240 0.687 40 0 ACABRN C[C@@H](O)C[C@@H]1CC(=O)CCC1=O 1744433 168397793 /nfs/dbraw/zinc/39/77/93/168397793.db2.gz XVXYQQCIFJZOLO-RNFRBKRXSA-N 0 0 170.208 0.696 40 0 ACABRN C[C@@H](O)[C@@H]1CCCC[C@@H]1O 4578407 168397885 /nfs/dbraw/zinc/39/78/85/168397885.db2.gz MVYIQVQYQBTWRR-CSMHCCOUSA-N 0 0 144.214 0.918 40 0 ACABRN C[C@@H](O)[C@@H](O)c1ccc(O)cc1 14504429 168397988 /nfs/dbraw/zinc/39/79/88/168397988.db2.gz PIYCCGIPUXJHIW-HZGVNTEJSA-N 0 0 168.192 0.806 40 0 biogenic,in-vitro ACABRN C[C@@H](O)C[C@H](O)C[C@@H]1CCCO1 4683448 168398115 /nfs/dbraw/zinc/39/81/15/168398115.db2.gz UMLZIRVYKWDEPM-VGMNWLOBSA-N 0 0 174.240 0.687 40 0 ACABRN C[C@@H](O)c1ccc(=O)[nH]c1 72225653 168398448 /nfs/dbraw/zinc/39/84/48/168398448.db2.gz ZQHKZUNROUYLIY-RXMQYKEDSA-N 0 0 139.154 0.428 40 0 ACABRN C[C@@H](O)[C@H](C(=O)[O-])[NH+]1CCCCC1 1690368 168398455 /nfs/dbraw/zinc/39/84/55/168398455.db2.gz KMPRGPQPBOQTKH-HTQZYQBOSA-N 0 0 187.239 0.306 40 0 ACABRN C[C@@H](O)[C@@](C)(Cl)S(C)(=O)=O 96520342 168398832 /nfs/dbraw/zinc/39/88/32/168398832.db2.gz PFQPBVYKFTWDHX-UHNVWZDZSA-N 0 0 186.660 0.367 40 0 ACABRN C[C@@H](O)[C@H]1CCCC[C@@H]1O 2566228 168398897 /nfs/dbraw/zinc/39/88/97/168398897.db2.gz MVYIQVQYQBTWRR-PRJMDXOYSA-N 0 0 144.214 0.918 40 0 ACABRN C[C@@H](O)[C@H](O)c1ccc(O)cc1 14504434 168398959 /nfs/dbraw/zinc/39/89/59/168398959.db2.gz PIYCCGIPUXJHIW-MUWHJKNJSA-N 0 0 168.192 0.806 40 0 biogenic,in-vitro ACABRN C[C@@H](O)[C@@H]1CCC[C@@H]1O 5031337 168399017 /nfs/dbraw/zinc/39/90/17/168399017.db2.gz QOYBYXKCKQUFQO-VQVTYTSYSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@@H](O)[C@](C)(Cl)S(C)(=O)=O 96520339 168399257 /nfs/dbraw/zinc/39/92/57/168399257.db2.gz PFQPBVYKFTWDHX-RFZPGFLSSA-N 0 0 186.660 0.367 40 0 ACABRN C[C@@H](O)[C@H]1CCCCO1 162113898 168399328 /nfs/dbraw/zinc/39/93/28/168399328.db2.gz JSTOTKFHZZYCBV-RNFRBKRXSA-N 0 0 130.187 0.936 40 0 ACABRN C[C@@H](O)[C@H](O)/C=C/c1cccc(=O)o1 31166463 168399341 /nfs/dbraw/zinc/39/93/41/168399341.db2.gz HAMNKHJHOZJTEE-VZRAIFRISA-N 0 0 196.202 0.395 40 0 biogenic,in-vitro ACABRN C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)O 17111347 168399453 /nfs/dbraw/zinc/39/94/53/168399453.db2.gz KJWYPJHLSVXIRM-XUTVFYLZSA-N 0 0 190.239 0.268 40 0 ACABRN C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)O 4099948 168399464 /nfs/dbraw/zinc/39/94/64/168399464.db2.gz KJWYPJHLSVXIRM-NGJRWZKOSA-N 0 0 190.239 0.268 40 0 ACABRN C[C@@H](O)[C@H](O)OCc1ccccc1 35626974 168399511 /nfs/dbraw/zinc/39/95/11/168399511.db2.gz FZBNYQKFWNXXPP-PSASIEDQSA-N 0 0 182.219 0.902 40 0 ACABRN C[C@@H](O)c1cc(=O)[nH][nH]1 5387056 168399616 /nfs/dbraw/zinc/39/96/16/168399616.db2.gz BFUJGWFOEGPVKS-GSVOUGTGSA-N 0 0 128.131 0.169 40 0 ACABRN C[C@@H](O)[C@H]1CCC[C@@H]1O 5031341 168399977 /nfs/dbraw/zinc/39/99/77/168399977.db2.gz QOYBYXKCKQUFQO-QYNIQEEDSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@@H](O)n1ncc2[nH]c(=O)cnc21 71625207 168401191 /nfs/dbraw/zinc/40/11/91/168401191.db2.gz CQJRGNZXDDLXPT-SCSAIBSYSA-N 0 0 180.167 0.043 40 0 ACABRN C[C@@H](O)c1ncccc1N 103191759 168401363 /nfs/dbraw/zinc/40/13/63/168401363.db2.gz ICOLWMCUJDUGFP-RXMQYKEDSA-N 0 0 138.170 0.717 40 0 ACABRN C[C@@H](Oc1cccc(C=O)c1)C(N)=O 20297423 168402598 /nfs/dbraw/zinc/40/25/98/168402598.db2.gz PEYDQVCVQWNRRK-SSDOTTSWSA-N 0 0 193.202 0.752 40 0 ACABRN C[C@@H]([C@@H](O)C1CC1)S(C)(=O)=O 96519370 168403977 /nfs/dbraw/zinc/40/39/77/168403977.db2.gz LDZFVEVFPCSESG-CAHLUQPWSA-N 0 0 178.253 0.190 40 0 ACABRN C[C@@H]([C@H](O)C1CC1)S(C)(=O)=O 96519368 168405598 /nfs/dbraw/zinc/40/55/98/168405598.db2.gz LDZFVEVFPCSESG-FSPLSTOPSA-N 0 0 178.253 0.190 40 0 ACABRN C[C@@H]([C@H](O)C(C)(C)C)S(C)(=O)=O 96519364 168405750 /nfs/dbraw/zinc/40/57/50/168405750.db2.gz JFNDRZCMTXDWNK-BQBZGAKWSA-N 0 0 194.296 0.827 40 0 ACABRN C[C@@H](c1ccc(O)cc1)[C@H]([NH3+])C(=O)[O-] 5671883 168405771 /nfs/dbraw/zinc/40/57/71/168405771.db2.gz CSKLNJOBXITXRM-RCOVLWMOSA-N 0 0 195.218 0.908 40 0 ACABRN C[C@@H]1C=C[C@@H](C)N(C(N)=O)N1C(N)=O 1564265 168409142 /nfs/dbraw/zinc/40/91/42/168409142.db2.gz CLUCKSSFDAZVFO-PHDIDXHHSA-N 0 0 198.226 0.010 40 0 ACABRN C[C@@H]1C=CCS1(=O)=O 5735541 168409245 /nfs/dbraw/zinc/40/92/45/168409245.db2.gz GQKSMJWYXJEVRA-RXMQYKEDSA-N 0 0 132.184 0.360 40 0 ACABRN C[C@@H]1CC(=O)Nc2ncnc(N)c21 1611956 168410188 /nfs/dbraw/zinc/41/01/88/168410188.db2.gz UNSUEBMSRFIJOT-SCSAIBSYSA-N 0 0 178.195 0.505 40 0 ACABRN C[C@@H]1CC(C(=O)[O-])C[C@@H](C)[NH2+]1 72206934 168412404 /nfs/dbraw/zinc/41/24/04/168412404.db2.gz ZFUAHVNAKAJLAL-PHDIDXHHSA-N 0 0 157.213 0.848 40 0 ACABRN C[C@@H]1CCCC[C@H]1S(N)(=O)=O 50350047 168417459 /nfs/dbraw/zinc/41/74/59/168417459.db2.gz HHYQPFTZIQGSHI-RNFRBKRXSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@@H]1CCC[C@@]12NC(=O)NC2=O 4769436 168427052 /nfs/dbraw/zinc/42/70/52/168427052.db2.gz BLUBYZQXVVYGLV-SVGQVSJJSA-N 0 0 168.196 0.385 40 0 ACABRN C[C@@H]1CCC[C@H]1[C@H]([NH3+])C(=O)[O-] 4792097 168427737 /nfs/dbraw/zinc/42/77/37/168427737.db2.gz LWJMUVKUZWQFOY-QYNIQEEDSA-N 0 0 157.213 0.835 40 0 ACABRN C[C@@H]1CCNc2nc[nH]c(=O)c21 96517530 168434604 /nfs/dbraw/zinc/43/46/04/168434604.db2.gz UNJVAHNRXRWGOJ-RXMQYKEDSA-N 0 0 165.196 0.689 40 0 ACABRN C[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1 1733833 168436931 /nfs/dbraw/zinc/43/69/31/168436931.db2.gz YNSYWEFVEIFJPZ-UHNVWZDZSA-N 0 0 129.159 0.212 40 0 in-vitro ACABRN C[C@@H]1CN(C)C(=O)N1C 14989375 168449565 /nfs/dbraw/zinc/44/95/65/168449565.db2.gz JJNFHWKVZWAKEB-RXMQYKEDSA-N 0 0 128.175 0.372 40 0 ACABRN C[C@@H]1CN(c2nc(N)cs2)CCO1 103694652 168453801 /nfs/dbraw/zinc/45/38/01/168453801.db2.gz HXWXSSZBEIPOTM-ZCFIWIBFSA-N 0 0 199.279 0.950 40 0 ACABRN C[C@@H]1C[NH2+]CC[C@@H]1CC(=O)[O-] 21986772 168456701 /nfs/dbraw/zinc/45/67/01/168456701.db2.gz GFBDQTKDCVNTTR-RNFRBKRXSA-N 0 0 157.213 0.707 40 0 ACABRN C[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 1605763 168458675 /nfs/dbraw/zinc/45/86/75/168458675.db2.gz KKJQZEWNZXRJFG-CRCLSJGQSA-N 0 0 129.159 0.069 40 0 endogenous,in-man ACABRN C[C@@H]1COCCO1 34101870 168459689 /nfs/dbraw/zinc/45/96/89/168459689.db2.gz IRTCJFCIQKNFPP-RXMQYKEDSA-N 0 0 102.133 0.422 40 0 ACABRN C[C@@H]1COc2c(CO)cnn2C1 217693272 168463118 /nfs/dbraw/zinc/46/31/18/168463118.db2.gz MFZBLSNMENHBCL-LURJTMIESA-N 0 0 168.196 0.404 40 0 ACABRN C[C@@H]1C[C@@H](C(=O)[O-])[NH2+][C@@H]1C 4683408 168464229 /nfs/dbraw/zinc/46/42/29/168464229.db2.gz KXOFWLUIYMOGME-PBXRRBTRSA-N 0 0 143.186 0.458 40 0 ACABRN C[C@@H]1C[C@@H](C)C(=O)NC1=O 1657462 168465242 /nfs/dbraw/zinc/46/52/42/168465242.db2.gz ZEXPHTSQVNXUCZ-RFZPGFLSSA-N 0 0 141.170 0.305 40 0 ACABRN C[C@@H]1C[C@@H](C)OC(CO)O1 393325 168465795 /nfs/dbraw/zinc/46/57/95/168465795.db2.gz JDXMZSMWSDZIFX-PHDIDXHHSA-N 0 0 146.186 0.519 40 0 ACABRN C[C@@H]1C[C@@H](O)/C=C/[C@H](O)/C=C\C(=O)O1 35458095 168466726 /nfs/dbraw/zinc/46/67/26/168466726.db2.gz MKPZLFSGCUYQEY-ITIVWUPMSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN C[C@@H]1C[C@@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1 14594567 168466915 /nfs/dbraw/zinc/46/69/15/168466915.db2.gz MKPZLFSGCUYQEY-FCOVNKKWSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN C[C@@H]1C[C@@H]1CNN 19278887 168470855 /nfs/dbraw/zinc/47/08/55/168470855.db2.gz PEMSSOFWUSHKLU-RFZPGFLSSA-N 0 0 100.165 0.106 40 0 in-vitro ACABRN C[C@@H]1C[C@@](C)(CO)C[C@@H]1O 217889979 168471546 /nfs/dbraw/zinc/47/15/46/168471546.db2.gz KABUWTLLELAVLS-GJMOJQLCSA-N 0 0 144.214 0.776 40 0 ACABRN C[C@@H]1C[C@@](C)(CO)CC1=O 217889597 168472563 /nfs/dbraw/zinc/47/25/63/168472563.db2.gz ZZGFLLWTXPLCPW-HTRCEHHLSA-N 0 0 142.198 0.984 40 0 ACABRN C[C@@H]1C[C@H](O)CC(=O)O1 4706056 168473452 /nfs/dbraw/zinc/47/34/52/168473452.db2.gz KKZQBMBBMJKIRQ-UHNVWZDZSA-N 0 0 130.143 0.073 40 0 endogenous,in-man ACABRN C[C@@H]1N(C(N)=O)CCOC1(C)C 307525226 168480848 /nfs/dbraw/zinc/48/08/48/168480848.db2.gz DNPSWTQNPKLTSQ-LURJTMIESA-N 0 0 172.228 0.564 40 0 ACABRN C[C@@H]1[C@@H](C(N)=O)C(=O)OC1(C)C 1701143 168490833 /nfs/dbraw/zinc/49/08/33/168490833.db2.gz FTTNAEMJRWNKHM-UHNVWZDZSA-N 0 0 171.196 0.059 40 0 ACABRN C[C@@H]1Oc2ncccc2[C@@H]1O 97463371 168491919 /nfs/dbraw/zinc/49/19/19/168491919.db2.gz XMAKKSZPTPYUKA-CAHLUQPWSA-N 0 0 151.165 0.896 40 0 ACABRN C[C@@H]1[C@H](C(N)=O)C(=O)OC1(C)C 1701145 168493459 /nfs/dbraw/zinc/49/34/59/168493459.db2.gz FTTNAEMJRWNKHM-RFZPGFLSSA-N 0 0 171.196 0.059 40 0 ACABRN C[C@@](C(=O)[O-])(C1CC1)[NH+]1CCOCC1 37358891 168495085 /nfs/dbraw/zinc/49/50/85/168495085.db2.gz ROSDTZUMKRXTSP-JTQLQIEISA-N 0 0 199.250 0.572 40 0 ACABRN C[C@@]1(C(=O)C(N)=O)CC1(Cl)Cl 104508234 168497468 /nfs/dbraw/zinc/49/74/68/168497468.db2.gz ZRUTYWGJKZWINV-YFKPBYRVSA-N 0 0 196.033 0.625 40 0 ACABRN C[C@@]1(C(=O)[O-])C[NH2+]C[C@H]1C(F)(F)F 83294599 168499067 /nfs/dbraw/zinc/49/90/67/168499067.db2.gz NAGICEHQYRMULB-INEUFUBQSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@@]1(CC(=O)[O-])CCC[NH2+]1 228975277 168499357 /nfs/dbraw/zinc/49/93/57/168499357.db2.gz CXUOHJMYKSBRJC-ZETCQYMHSA-N 0 0 143.186 0.603 40 0 ACABRN C[C@@]1(C(N)=O)CC1(F)F 34347235 168500014 /nfs/dbraw/zinc/50/00/14/168500014.db2.gz AFXQGQXDNQXECC-BYPYZUCNSA-N 0 0 135.113 0.517 40 0 ACABRN C[C@@]1(CO)C[C@@]1(C)CO 1669200 168501111 /nfs/dbraw/zinc/50/11/11/168501111.db2.gz JGVOYNDMSZTGRV-BQBZGAKWSA-N 0 0 130.187 0.387 40 0 ACABRN C[C@@]1(O)C[C@@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@@H]32 43761833 168503851 /nfs/dbraw/zinc/50/38/51/168503851.db2.gz FTNVZTMUYHTWIL-OJHQEIPXSA-N 0 0 180.247 0.940 40 0 ACABRN C[C@@]12CC(=O)NC(=O)N1CCS2 5640577 168504879 /nfs/dbraw/zinc/50/48/79/168504879.db2.gz LZSHQGPLCVZKEV-SSDOTTSWSA-N 0 0 186.236 0.391 40 0 ACABRN C[C@@]12CC[C@@H](O)[C@@H](C1)C(=O)N2 242722861 168505535 /nfs/dbraw/zinc/50/55/35/168505535.db2.gz XXHUIIKOCGONGK-ATRFCDNQSA-N 0 0 155.197 0.036 40 0 ACABRN C[C@@]12OCC[C@H]1CC(=O)O2 1721540 168505550 /nfs/dbraw/zinc/50/55/50/168505550.db2.gz VXZDWZVYCGMRHB-FSPLSTOPSA-N 0 0 142.154 0.686 40 0 ACABRN C[C@@]12C[C@@H](O)C[C@@H](C1)C(=O)N2 242575110 168505933 /nfs/dbraw/zinc/50/59/33/168505933.db2.gz NSKNRBKEAHNQAJ-HAFWLYHUSA-N 0 0 155.197 0.036 40 0 ACABRN C[C@H](C(=O)C1CC1)S(C)(=O)=O 96518002 168513202 /nfs/dbraw/zinc/51/32/02/168513202.db2.gz SSBUZQNZRGMHPJ-RXMQYKEDSA-N 0 0 176.237 0.399 40 0 ACABRN C[C@H](C(N)=O)C1CC1 72209838 168517246 /nfs/dbraw/zinc/51/72/46/168517246.db2.gz DEBJDLHESNGTQT-BYPYZUCNSA-N 0 0 113.160 0.518 40 0 ACABRN C[C@H](CC(=O)[O-])[C@@H]1CCC[NH2+]1 72208187 168523206 /nfs/dbraw/zinc/52/32/06/168523206.db2.gz ONEBMMNDSHTUTR-RQJHMYQMSA-N 0 0 157.213 0.849 40 0 ACABRN C[C@H](Cc1ccco1)C(=O)NC(N)=O 1641384 168538846 /nfs/dbraw/zinc/53/88/46/168538846.db2.gz QYQXJCIYEBTWQU-ZCFIWIBFSA-N 0 0 196.206 0.653 40 0 ACABRN C[C@H](F)CCO 34227193 168539731 /nfs/dbraw/zinc/53/97/31/168539731.db2.gz YSAZHINBXCWZTE-BYPYZUCNSA-N 0 0 92.113 0.727 40 0 ACABRN C[C@H](F)[C@H](C)[C@H]([NH3+])C(=O)[O-] 5493328 168543026 /nfs/dbraw/zinc/54/30/26/168543026.db2.gz OBENHMXGKAZGKQ-YUPRTTJUSA-N 0 0 149.165 0.392 40 0 ACABRN C[C@H]([NH2+]C1CCC1)C(=O)[O-] 44481940 168562753 /nfs/dbraw/zinc/56/27/53/168562753.db2.gz BURVSCKWRUZTPY-YFKPBYRVSA-N 0 0 143.186 0.602 40 0 ACABRN C[C@H](NC=O)c1cccnc1 6732145 168564468 /nfs/dbraw/zinc/56/44/68/168564468.db2.gz VXOPFWHGVDOZIX-ZETCQYMHSA-N 0 0 150.181 0.889 40 0 ACABRN C[C@H](NC=O)c1ccccn1 6732149 168564665 /nfs/dbraw/zinc/56/46/65/168564665.db2.gz WDQHLUIFRDFEMM-ZETCQYMHSA-N 0 0 150.181 0.889 40 0 ACABRN C[C@H]([NH2+]CC(=O)[O-])c1cnccn1 70024885 168565212 /nfs/dbraw/zinc/56/52/12/168565212.db2.gz IXBCWYQXQSISRJ-LURJTMIESA-N 0 0 181.195 0.212 40 0 ACABRN C[C@H](NN)c1ccco1 19402556 168570176 /nfs/dbraw/zinc/57/01/76/168570176.db2.gz IQUWKHHFHMOVKD-YFKPBYRVSA-N 0 0 126.159 0.804 40 0 ACABRN C[C@H](O)C(=O)NC(C)(C)C[C@@H](C)O 1712700 168573186 /nfs/dbraw/zinc/57/31/86/168573186.db2.gz WZROOTHWRPLSTR-RQJHMYQMSA-N 0 0 189.255 0.033 40 0 ACABRN C[C@H](O)C(=O)NC1CCCCC1 1712695 168573464 /nfs/dbraw/zinc/57/34/64/168573464.db2.gz FPJMAEADNCPSRH-ZETCQYMHSA-N 0 0 171.240 0.816 40 0 ACABRN C[C@H](O)CCC[C@H](C)O 1571614 168574479 /nfs/dbraw/zinc/57/44/79/168574479.db2.gz OZIMXLFSRSPFAS-BQBZGAKWSA-N 0 0 132.203 0.918 40 0 ACABRN C[C@H](O)CC[C@@H](O)CCCO 1769349 168576637 /nfs/dbraw/zinc/57/66/37/168576637.db2.gz VPJIDASIZYCWGX-YUMQZZPRSA-N 0 0 162.229 0.281 40 0 ACABRN C[C@H](O)CNc1ncnc2n[nH]cc12 11856470 168581389 /nfs/dbraw/zinc/58/13/89/168581389.db2.gz LASGPOXTDUGHKD-YFKPBYRVSA-N 0 0 193.210 0.146 40 0 ACABRN C[C@H](O)[C@@H]1CCCCO1 162113511 168582477 /nfs/dbraw/zinc/58/24/77/168582477.db2.gz JSTOTKFHZZYCBV-BQBZGAKWSA-N 0 0 130.187 0.936 40 0 ACABRN C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)O 17111349 168582931 /nfs/dbraw/zinc/58/29/31/168582931.db2.gz KJWYPJHLSVXIRM-KVFPUHGPSA-N 0 0 190.239 0.268 40 0 ACABRN C[C@H](O)[C@@H]1[C@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H]1C 242592427 168583101 /nfs/dbraw/zinc/58/31/01/168583101.db2.gz OUGUROIBXKNTGI-IMFYSGRJSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@H](O)[C@@H](C(=O)[O-])[NH+]1CCCCC1 1690365 168583694 /nfs/dbraw/zinc/58/36/94/168583694.db2.gz KMPRGPQPBOQTKH-YUMQZZPRSA-N 0 0 187.239 0.306 40 0 ACABRN C[C@H](O)[C@H](C(=O)[O-])[NH+]1CCCCC1 1690367 168584329 /nfs/dbraw/zinc/58/43/29/168584329.db2.gz KMPRGPQPBOQTKH-JGVFFNPUSA-N 0 0 187.239 0.306 40 0 ACABRN C[C@H](O)[C@](C)(Cl)S(C)(=O)=O 96520337 168584343 /nfs/dbraw/zinc/58/43/43/168584343.db2.gz PFQPBVYKFTWDHX-CRCLSJGQSA-N 0 0 186.660 0.367 40 0 ACABRN C[C@H](O)[C@H]1CCCCO1 162113751 168584802 /nfs/dbraw/zinc/58/48/02/168584802.db2.gz JSTOTKFHZZYCBV-NKWVEPMBSA-N 0 0 130.187 0.936 40 0 ACABRN C[C@H](O)[C@H](O)OCc1ccccc1 35626978 168584809 /nfs/dbraw/zinc/58/48/09/168584809.db2.gz FZBNYQKFWNXXPP-WCBMZHEXSA-N 0 0 182.219 0.902 40 0 ACABRN C[C@H](O)[C@H]1CCC[C@@H]1O 5031339 168585504 /nfs/dbraw/zinc/58/55/04/168585504.db2.gz QOYBYXKCKQUFQO-XVMARJQXSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@H](O)c1cccc(C(N)=O)c1 5763344 168586654 /nfs/dbraw/zinc/58/66/54/168586654.db2.gz FNBVZXZMVMBERL-LURJTMIESA-N 0 0 165.192 0.839 40 0 ACABRN C[C@H]([C@H](O)C(C)(C)C)S(C)(=O)=O 96519365 168590262 /nfs/dbraw/zinc/59/02/62/168590262.db2.gz JFNDRZCMTXDWNK-RQJHMYQMSA-N 0 0 194.296 0.827 40 0 ACABRN C[C@H]1C=C[C@@H](C)N(C(N)=O)N1C(N)=O 17104970 168592472 /nfs/dbraw/zinc/59/24/72/168592472.db2.gz CLUCKSSFDAZVFO-OLQVQODUSA-N 0 0 198.226 0.010 40 0 ACABRN C[C@H]1C=C[C@H](C)[C@H]2C(=O)N[C@H]12 45069790 168593801 /nfs/dbraw/zinc/59/38/01/168593801.db2.gz PBSLTWLFGSEETL-RULNZFCNSA-N 0 0 151.209 0.943 40 0 ACABRN C[C@H]1CC(=O)Nc2nc(N)ncc21 5766299 168594113 /nfs/dbraw/zinc/59/41/13/168594113.db2.gz LZDKGTQQOOORPW-BYPYZUCNSA-N 0 0 178.195 0.505 40 0 ACABRN C[C@H]1CCC(=O)c2nccc(=O)n21 34099510 168596355 /nfs/dbraw/zinc/59/63/55/168596355.db2.gz YQGXEDNTJHSGRK-LURJTMIESA-N 0 0 178.191 0.781 40 0 ACABRN C[C@H]1CCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 1671920 168610425 /nfs/dbraw/zinc/61/04/25/168610425.db2.gz LWJMUVKUZWQFOY-ACZMJKKPSA-N 0 0 157.213 0.835 40 0 ACABRN C[C@H]1CC[C@@H](CC(=O)[O-])[NH2+]1 21986759 168621203 /nfs/dbraw/zinc/62/12/03/168621203.db2.gz KIZLMSXUEMECGH-WDSKDSINSA-N 0 0 143.186 0.602 40 0 ACABRN C[C@H]1CC[C@@]1([NH3+])C(=O)[O-] 38301559 168622579 /nfs/dbraw/zinc/62/25/79/168622579.db2.gz OZUDURPARMOLKB-NJGYIYPDSA-N 0 0 129.159 0.198 40 0 ACABRN C[C@H]1CC[C@@]1(C[NH3+])C(=O)[O-] 85630383 168623110 /nfs/dbraw/zinc/62/31/10/168623110.db2.gz BVWWIXJRVLPJEU-FSPLSTOPSA-N 0 0 143.186 0.446 40 0 in-vitro ACABRN C[C@H]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 100857329 168624022 /nfs/dbraw/zinc/62/40/22/168624022.db2.gz YUNIXGFUHWNUIZ-LYFYHCNISA-N 0 0 167.208 0.695 40 0 ACABRN C[C@H]1CCc2c([nH]n(C)c2=O)N1 242437305 168626312 /nfs/dbraw/zinc/62/63/12/168626312.db2.gz BXROZDBIIRXVGL-YFKPBYRVSA-N 0 0 167.212 0.872 40 0 ACABRN C[C@H]1CN(C)C(=O)N1C 14989378 168629488 /nfs/dbraw/zinc/62/94/88/168629488.db2.gz JJNFHWKVZWAKEB-YFKPBYRVSA-N 0 0 128.175 0.372 40 0 ACABRN C[C@H]1CN(C(N)=O)C[C@H](C)S1 1698420 168630215 /nfs/dbraw/zinc/63/02/15/168630215.db2.gz XHYWYTPNTHEWKQ-WDSKDSINSA-N 0 0 174.269 0.891 40 0 ACABRN C[C@H]1CN1C(=O)N(C)C 34598898 168637544 /nfs/dbraw/zinc/63/75/44/168637544.db2.gz VGGNVBNNVSIGKG-NTFOPCPOSA-N 0 0 128.175 0.372 40 0 ACABRN C[C@H]1CNC(=S)O1 6202384 168639368 /nfs/dbraw/zinc/63/93/68/168639368.db2.gz MFXKJBZEEFHOQH-VKHMYHEASA-N 0 0 117.173 0.280 40 0 ACABRN C[C@H]1C[NH2+]C[C@]1(C(=O)[O-])C(F)(F)F 83332801 168642226 /nfs/dbraw/zinc/64/22/26/168642226.db2.gz IQNGTZBOOIJWQE-NJGYIYPDSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@H]1COC[C@@H](C)OCO1 16954389 168644854 /nfs/dbraw/zinc/64/48/54/168644854.db2.gz IRRABYCEHSEWRH-KNVOCYPGSA-N 0 0 146.186 0.784 40 0 ACABRN C[C@H]1COc2ccnn2C1 18554886 168645412 /nfs/dbraw/zinc/64/54/12/168645412.db2.gz IMMKANYCMSJHMF-ZCFIWIBFSA-N 0 0 138.170 0.912 40 0 ACABRN C[C@H]1C[C@@H](C)C(=O)NC1=O 17380062 168647605 /nfs/dbraw/zinc/64/76/05/168647605.db2.gz ZEXPHTSQVNXUCZ-SYDPRGILSA-N 0 0 141.170 0.305 40 0 ACABRN C[C@H]1C[C@@H](C)NC(=O)N1 17020049 168650382 /nfs/dbraw/zinc/65/03/82/168650382.db2.gz YTWZJNJZONMQCK-SYDPRGILSA-N 0 0 128.175 0.466 40 0 ACABRN C[C@H]1C[C@@H](O)/C=C/[C@H](O)/C=C\C(=O)O1 35458099 168652004 /nfs/dbraw/zinc/65/20/04/168652004.db2.gz MKPZLFSGCUYQEY-WYKLRKJWSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN C[C@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CO 96532640 168653942 /nfs/dbraw/zinc/65/39/42/168653942.db2.gz UWOQHJOWIRJPKS-XLPZGREQSA-N 0 0 192.280 0.438 40 0 ACABRN C[C@H]1C[C@@H]1CNN 19278889 168655241 /nfs/dbraw/zinc/65/52/41/168655241.db2.gz PEMSSOFWUSHKLU-CRCLSJGQSA-N 0 0 100.165 0.106 40 0 in-vitro ACABRN C[C@H]1C[C@H](C)NC(=S)N1 6481484 168658012 /nfs/dbraw/zinc/65/80/12/168658012.db2.gz CYAIPFCCRKIPBA-WHFBIAKZSA-N 0 0 144.243 0.631 40 0 ACABRN C[C@H]1C[C@H](C)NC(=O)N1 1730161 168658468 /nfs/dbraw/zinc/65/84/68/168658468.db2.gz YTWZJNJZONMQCK-WHFBIAKZSA-N 0 0 128.175 0.466 40 0 ACABRN C[C@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CO 96532636 168662877 /nfs/dbraw/zinc/66/28/77/168662877.db2.gz UWOQHJOWIRJPKS-RNJXMRFFSA-N 0 0 192.280 0.438 40 0 ACABRN C[C@H]1C[C@](C)(CO)C[C@@H]1O 217890218 168665252 /nfs/dbraw/zinc/66/52/52/168665252.db2.gz KABUWTLLELAVLS-FXQIFTODSA-N 0 0 144.214 0.776 40 0 ACABRN C[C@H]1C[C@](C)(CO)CC1=O 217889864 168666294 /nfs/dbraw/zinc/66/62/94/168666294.db2.gz ZZGFLLWTXPLCPW-XPUUQOCRSA-N 0 0 142.198 0.984 40 0 ACABRN C[C@H]1N(C(N)=O)CCOC1(C)C 307525229 168666852 /nfs/dbraw/zinc/66/68/52/168666852.db2.gz DNPSWTQNPKLTSQ-ZCFIWIBFSA-N 0 0 172.228 0.564 40 0 ACABRN C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1O 4775260 168673583 /nfs/dbraw/zinc/67/35/83/168673583.db2.gz HYOYQXZPKDHEAF-GBNDHIKLSA-N 0 0 174.196 0.244 40 0 ACABRN C[C@H]1Oc2ccc(N)nc2NC1=O 76750253 168674063 /nfs/dbraw/zinc/67/40/63/168674063.db2.gz DIVXJECEIQWBLH-SCSAIBSYSA-N 0 0 179.179 0.383 40 0 ACABRN C[C@H]1SCC[C@@H]1NN 104557701 168674926 /nfs/dbraw/zinc/67/49/26/168674926.db2.gz BPJRVIPEWQMIGZ-UHNVWZDZSA-N 0 0 132.232 0.344 40 0 ACABRN C[C@H]1S[C@H](C)C(=O)NC1=O 11919886 168675340 /nfs/dbraw/zinc/67/53/40/168675340.db2.gz ZIYLSVGYVXYZTA-QWWZWVQMSA-N 0 0 159.210 0.153 40 0 ACABRN C[C@]1(C(=O)C(N)=O)CC1(Cl)Cl 104508229 168682482 /nfs/dbraw/zinc/68/24/82/168682482.db2.gz ZRUTYWGJKZWINV-RXMQYKEDSA-N 0 0 196.033 0.625 40 0 ACABRN C[C@](O)(C(N)=O)C1CCCCC1 96171628 168683018 /nfs/dbraw/zinc/68/30/18/168683018.db2.gz FBAKYQNQKAOYCM-SECBINFHSA-N 0 0 171.240 0.803 40 0 ACABRN C[C@]1(C(=O)[O-])C[NH2+]C[C@H]1C(F)(F)F 83294598 168684273 /nfs/dbraw/zinc/68/42/73/168684273.db2.gz NAGICEHQYRMULB-XINAWCOVSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@]1(CO)C[C@@]1(C)CO 16999794 168686813 /nfs/dbraw/zinc/68/68/13/168686813.db2.gz JGVOYNDMSZTGRV-KNVOCYPGSA-N 0 0 130.187 0.387 40 0 ACABRN C[C@]1(O)COCC[C@@]12CCCO2 242688567 168689503 /nfs/dbraw/zinc/68/95/03/168689503.db2.gz VSWYXMDMEPRAKO-IUCAKERBSA-N 0 0 172.224 0.707 40 0 ACABRN C[C@]12OCC[C@H]1CC(=O)O2 1721541 168692513 /nfs/dbraw/zinc/69/25/13/168692513.db2.gz VXZDWZVYCGMRHB-CAHLUQPWSA-N 0 0 142.154 0.686 40 0 ACABRN C[S@](=O)c1ccncc1 39050830 168694386 /nfs/dbraw/zinc/69/43/86/168694386.db2.gz HYVLELBIMWJSDS-SECBINFHSA-N 0 0 141.195 0.819 40 0 ACABRN Cc1[nH]c(=O)ccc1C=O 72224792 168696513 /nfs/dbraw/zinc/69/65/13/168696513.db2.gz QLXPFQCSBMOUNX-UHFFFAOYSA-N 0 0 137.138 0.496 40 0 ACABRN Cc1[nH]c(=O)ccc1O 39116651 168697511 /nfs/dbraw/zinc/69/75/11/168697511.db2.gz UBHMBGUQMBSHGY-UHFFFAOYSA-N 0 0 125.127 0.389 40 0 ACABRN Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1C 43473 168697698 /nfs/dbraw/zinc/69/76/98/168697698.db2.gz WZQFWTOYCMPGPF-UHFFFAOYSA-N 0 0 196.250 0.908 40 0 ACABRN Cc1c(=O)n(C)c2ccccc2[n+]1[O-] 1607742 168706220 /nfs/dbraw/zinc/70/62/20/168706220.db2.gz CXHHIDIHPLHRCF-UHFFFAOYSA-N 0 0 190.202 0.480 40 0 ACABRN Cc1c(C)[n+]([O-])c2c([n+]1[O-])CCC2 1786148 168706638 /nfs/dbraw/zinc/70/66/38/168706638.db2.gz YMXGIAFUTSUAEB-UHFFFAOYSA-N 0 0 180.207 0.059 40 0 ACABRN Cc1c(CCO)c(=O)n2n1CCCC2 1709810 168709582 /nfs/dbraw/zinc/70/95/82/168709582.db2.gz ORJKQXRTOUWWQR-UHFFFAOYSA-N 0 0 196.250 0.287 40 0 ACABRN Cc1c(N)c2c([nH]c1=O)CCC2 8614575 168713982 /nfs/dbraw/zinc/71/39/82/168713982.db2.gz PSTOBDGUBPPQBF-UHFFFAOYSA-N 0 0 164.208 0.754 40 0 ACABRN Cc1c(N)c(OCC(F)F)nn1C 72209411 168714300 /nfs/dbraw/zinc/71/43/00/168714300.db2.gz RJRVBKHDSZFJJE-UHFFFAOYSA-N 0 0 191.181 0.955 40 0 ACABRN Cc1c[nH]c([C@@H]2COCCN2)n1 39132675 168720134 /nfs/dbraw/zinc/72/01/34/168720134.db2.gz FDVULODKUUAYRY-ZETCQYMHSA-N 0 0 167.212 0.379 40 0 ACABRN Cc1c[n+]([O-])c(C)cn1 2556460 168720326 /nfs/dbraw/zinc/72/03/26/168720326.db2.gz JXYUJHIUMUUOJM-UHFFFAOYSA-N 0 0 124.143 0.332 40 0 ACABRN Cc1c[nH]c(=O)c(Br)n1 95093282 168720523 /nfs/dbraw/zinc/72/05/23/168720523.db2.gz JBLGBOZCFLXPBV-UHFFFAOYSA-N 0 0 189.012 0.841 40 0 ACABRN Cc1cc(-c2cc(N)n[nH]2)no1 144708166 168722531 /nfs/dbraw/zinc/72/25/31/168722531.db2.gz GXLNTPSGPOOMEF-UHFFFAOYSA-N 0 0 164.168 0.955 40 0 ACABRN Cc1cc(=O)[nH]cc1[C@@H](C)O 72223757 168724761 /nfs/dbraw/zinc/72/47/61/168724761.db2.gz PAIYSANORKYJQB-ZCFIWIBFSA-N 0 0 153.181 0.737 40 0 ACABRN Cc1cc(=O)[nH]cc1[C@H](C)O 72223758 168724766 /nfs/dbraw/zinc/72/47/66/168724766.db2.gz PAIYSANORKYJQB-LURJTMIESA-N 0 0 153.181 0.737 40 0 ACABRN Cc1cc(=O)[nH]c2c1CCO2 16951267 168724853 /nfs/dbraw/zinc/72/48/53/168724853.db2.gz IVBKRUDIWDASEH-UHFFFAOYSA-N 0 0 151.165 0.618 40 0 ACABRN Cc1cc(=O)[nH]c(C)c1N 34925590 168725921 /nfs/dbraw/zinc/72/59/21/168725921.db2.gz OZQSLDXQKZUTME-UHFFFAOYSA-N 0 0 138.170 0.574 40 0 ACABRN Cc1cc(=O)[nH]cc1O 35569800 168725930 /nfs/dbraw/zinc/72/59/30/168725930.db2.gz STWBNDIDUFGEBO-UHFFFAOYSA-N 0 0 125.127 0.389 40 0 ACABRN Cc1cc(=O)[nH]c(=O)n1C(C)C 145124056 168725965 /nfs/dbraw/zinc/72/59/65/168725965.db2.gz GERPVHJPPWJEPH-UHFFFAOYSA-N 0 0 168.196 0.426 40 0 ACABRN Cc1cc(C(=O)NC2CC2)n(C)n1 28575533 168731428 /nfs/dbraw/zinc/73/14/28/168731428.db2.gz PNDIMHCXTIMKFE-UHFFFAOYSA-N 0 0 179.223 0.621 40 0 ACABRN Cc1cc(C(=O)N2CCCC2)n(C)n1 40427825 168731766 /nfs/dbraw/zinc/73/17/66/168731766.db2.gz MRZACLCWKXTNDD-UHFFFAOYSA-N 0 0 193.250 0.965 40 0 ACABRN Cc1cc(C)n(C)c(=O)n1 401963 168746731 /nfs/dbraw/zinc/74/67/31/168746731.db2.gz DFIRQBAOBSARLW-UHFFFAOYSA-N 0 0 138.170 0.397 40 0 ACABRN Cc1cc(C)n(-c2ncc(N)cn2)n1 40455886 168747261 /nfs/dbraw/zinc/74/72/61/168747261.db2.gz AAKBJXUXXKHMPL-UHFFFAOYSA-N 0 0 189.222 0.861 40 0 ACABRN Cc1cc(C)n([C@@H](C)C(N)=O)n1 12398414 168747949 /nfs/dbraw/zinc/74/79/49/168747949.db2.gz GDIUWLNYBTZGOS-ZETCQYMHSA-N 0 0 167.212 0.546 40 0 ACABRN Cc1cc(C)nc(N2CC[C@H](O)C2)n1 61707330 168749503 /nfs/dbraw/zinc/74/95/03/168749503.db2.gz JZNYEGZKDNSKKS-VIFPVBQESA-N 0 0 193.250 0.664 40 0 ACABRN Cc1cc(C)nc(C=O)n1 38891448 168749762 /nfs/dbraw/zinc/74/97/62/168749762.db2.gz WCSKIGHLQNUCNV-UHFFFAOYSA-N 0 0 136.154 0.906 40 0 in-vitro ACABRN Cc1cc(C)n2c(=O)[nH]nc2c1 1702503 168749866 /nfs/dbraw/zinc/74/98/66/168749866.db2.gz ONLSPZUKGVNLAT-UHFFFAOYSA-N 0 0 163.180 0.639 40 0 ACABRN Cc1cc(CCCO)n(C)n1 44396053 168752691 /nfs/dbraw/zinc/75/26/91/168752691.db2.gz BGCCNQRVAWWAKT-UHFFFAOYSA-N 0 0 154.213 0.653 40 0 ACABRN Cc1cc(CNN)ccn1 49581946 168755695 /nfs/dbraw/zinc/75/56/95/168755695.db2.gz RIKMSCWREYJNKE-UHFFFAOYSA-N 0 0 137.186 0.353 40 0 ACABRN Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccn1 44294759 168758648 /nfs/dbraw/zinc/75/86/48/168758648.db2.gz WMRZJBHFDXVYCU-QMMMGPOBSA-N 0 0 180.207 0.344 40 0 ACABRN Cc1cc(F)c[n+]([O-])c1 8698184 168760721 /nfs/dbraw/zinc/76/07/21/168760721.db2.gz WKDHNNDMEXLPTF-UHFFFAOYSA-N 0 0 127.118 0.768 40 0 ACABRN Cc1cc(F)n(C)n1 95098455 168763628 /nfs/dbraw/zinc/76/36/28/168763628.db2.gz YBSBUXVXUOXKOR-UHFFFAOYSA-N 0 0 114.123 0.868 40 0 ACABRN Cc1cc(N)ccc1-n1nnnc1C 4171040 168765508 /nfs/dbraw/zinc/76/55/08/168765508.db2.gz XCNVUMGXGSVBQM-UHFFFAOYSA-N 0 0 189.222 0.861 40 0 ACABRN Cc1cc(N)cc(CO)c1O 226233387 168766036 /nfs/dbraw/zinc/76/60/36/168766036.db2.gz BMTGYUQPSAHSLI-UHFFFAOYSA-N 0 0 153.181 0.775 40 0 ACABRN Cc1cc(N)cc(-n2cnnc2)c1O 216752432 168766207 /nfs/dbraw/zinc/76/62/07/168766207.db2.gz BTLKJJJOSLYCPO-UHFFFAOYSA-N 0 0 190.206 0.864 40 0 ACABRN Cc1cc(N)cnc1[C@H]1CNC(=O)C1 199780577 168767400 /nfs/dbraw/zinc/76/74/00/168767400.db2.gz REDNEAHALGDLGR-SSDOTTSWSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc(NO)cc(C)[n+]1[O-] 1575228 168772631 /nfs/dbraw/zinc/77/26/31/168772631.db2.gz VIQIOHNBJYZJFQ-UHFFFAOYSA-N 0 0 154.169 0.738 40 0 ACABRN Cc1cc(O)c[nH]c1=O 39116642 168773863 /nfs/dbraw/zinc/77/38/63/168773863.db2.gz HHHSDALINJTNBE-UHFFFAOYSA-N 0 0 125.127 0.389 40 0 ACABRN Cc1cc(O)ccc1C[C@@H]([NH3+])C(=O)[O-] 4064107 168775207 /nfs/dbraw/zinc/77/52/07/168775207.db2.gz AXEOMQHKTSGLGS-SECBINFHSA-N 0 0 195.218 0.655 40 0 ACABRN Cc1cc(=O)cc2[nH]c(O)cc(=O)n12 53944072 168775288 /nfs/dbraw/zinc/77/52/88/168775288.db2.gz HPYZVUIZAVGUBM-UHFFFAOYSA-N 0 0 192.174 0.414 40 0 ACABRN Cc1cc(=O)[nH]c2nnc(C)n12 35538286 168775570 /nfs/dbraw/zinc/77/55/70/168775570.db2.gz HPWSYAFZNNTZMQ-UHFFFAOYSA-N 0 0 164.168 0.447 40 0 ACABRN Cc1cc(P(O)O)ccc1N(C)C 2163548 168777329 /nfs/dbraw/zinc/77/73/29/168777329.db2.gz XZOHHEIWELSJFI-UHFFFAOYSA-N 0 0 199.190 0.983 40 0 ACABRN Cc1cc([C@@H](O)CCO)nn1C 242495156 168779074 /nfs/dbraw/zinc/77/90/74/168779074.db2.gz FXFQFUYVXFKUSD-QMMMGPOBSA-N 0 0 170.212 0.144 40 0 ACABRN Cc1cc2c(=O)[nH]c(N)nc2nc1C 8616984 168785730 /nfs/dbraw/zinc/78/57/30/168785730.db2.gz VLGXRMWBVZVJDP-UHFFFAOYSA-N 0 0 190.206 0.517 40 0 in-vitro ACABRN Cc1cc2c(c(C)n1)C(=O)NNC2 6787652 168786248 /nfs/dbraw/zinc/78/62/48/168786248.db2.gz FYTLYKIUXQMKIH-UHFFFAOYSA-N 0 0 177.207 0.446 40 0 ACABRN Cc1cc2ncn(CCO)c2cc1N 223769496 168792294 /nfs/dbraw/zinc/79/22/94/168792294.db2.gz DVFLOUNGONWORL-UHFFFAOYSA-N 0 0 191.234 0.919 40 0 ACABRN Cc1ccc(C)c(NC(=O)C(N)=O)c1 3072922 168804142 /nfs/dbraw/zinc/80/41/42/168804142.db2.gz XXPCXWVMPPPCIS-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN Cc1ccc(C=O)c(=O)[nH]1 20443891 168809039 /nfs/dbraw/zinc/80/90/39/168809039.db2.gz DGRLFJFWFJNPDX-UHFFFAOYSA-N 0 0 137.138 0.496 40 0 ACABRN Cc1ccc(CO)cc1NN 2546196 168815578 /nfs/dbraw/zinc/81/55/78/168815578.db2.gz FIGPQRDZBVLCQV-UHFFFAOYSA-N 0 0 152.197 0.773 40 0 ACABRN Cc1ccc(N)[n+]([O-])c1 5379795 168822613 /nfs/dbraw/zinc/82/26/13/168822613.db2.gz XLJIMLCBTAHRQO-UHFFFAOYSA-N 0 0 124.143 0.211 40 0 ACABRN Cc1ccc(NC(=O)C(N)=O)cc1F 336352977 168823952 /nfs/dbraw/zinc/82/39/52/168823952.db2.gz MMBOLYDZVNZFLQ-UHFFFAOYSA-N 0 0 196.181 0.558 40 0 ACABRN Cc1ccc(NC(=O)C(N)=O)cc1 37388234 168823961 /nfs/dbraw/zinc/82/39/61/168823961.db2.gz YFXJEZQUJMISRI-UHFFFAOYSA-N 0 0 178.191 0.419 40 0 ACABRN Cc1ccc(NN)c(O)c1 36462382 168826775 /nfs/dbraw/zinc/82/67/75/168826775.db2.gz BPDADWUVQQSHCA-UHFFFAOYSA-N 0 0 138.170 0.986 40 0 ACABRN Cc1ccc(OCC(N)=O)c(CO)c1 70955805 168830874 /nfs/dbraw/zinc/83/08/74/168830874.db2.gz DEKVHTQJRUMECM-UHFFFAOYSA-N 0 0 195.218 0.351 40 0 ACABRN Cc1ccc(OCC(N)=O)c(C=O)c1 70955377 168831486 /nfs/dbraw/zinc/83/14/86/168831486.db2.gz IWOSKQIRYXRPLP-UHFFFAOYSA-N 0 0 193.202 0.672 40 0 ACABRN Cc1ccc(OCCO)cn1 39089214 168831534 /nfs/dbraw/zinc/83/15/34/168831534.db2.gz ZVJVJRIIHWLXEH-UHFFFAOYSA-N 0 0 153.181 0.761 40 0 ACABRN Cc1ccc([C@@H](C)NN)cn1 104557717 168834718 /nfs/dbraw/zinc/83/47/18/168834718.db2.gz LOYBGAATPXFGDC-SSDOTTSWSA-N 0 0 151.213 0.914 40 0 ACABRN Cc1ccc([C@H](O)C(N)=O)s1 50977600 168842904 /nfs/dbraw/zinc/84/29/04/168842904.db2.gz KWLFFYUEVWLGSP-LURJTMIESA-N 0 0 171.221 0.575 40 0 ACABRN Cc1ccc([C@H]2C[C@]2([NH3+])C(=O)[O-])o1 62713308 168844033 /nfs/dbraw/zinc/84/40/33/168844033.db2.gz SNGCERIPRMFZBM-HZGVNTEJSA-N 0 0 181.191 0.857 40 0 ACABRN Cc1cccc(-n2ncc(N)n2)n1 74308787 168861106 /nfs/dbraw/zinc/86/11/06/168861106.db2.gz YLTWSPQLKYILMI-UHFFFAOYSA-N 0 0 175.195 0.553 40 0 ACABRN Cc1cccc(N2N=C(N)ON2)c1 5373188 168868431 /nfs/dbraw/zinc/86/84/31/168868431.db2.gz ADBDTSFFZIYXCJ-UHFFFAOYSA-N 0 0 178.195 0.691 40 0 ACABRN Cc1cccc(NC=O)n1 23993724 168869659 /nfs/dbraw/zinc/86/96/59/168869659.db2.gz WJDONERCJCNCPI-UHFFFAOYSA-N 0 0 136.154 0.958 40 0 ACABRN Cc1cccc2c(=O)c(=O)c12 3847883 168875920 /nfs/dbraw/zinc/87/59/20/168875920.db2.gz RJJLSKXWSJWUEZ-UHFFFAOYSA-N 0 0 146.145 0.744 40 0 ACABRN Cc1cccn[n+]1[O-] 39191462 168883752 /nfs/dbraw/zinc/88/37/52/168883752.db2.gz OYFQXUXAMCCWAG-UHFFFAOYSA-N 0 0 110.116 0.023 40 0 ACABRN Cc1cccn2c(N)nnc12 8616243 168884357 /nfs/dbraw/zinc/88/43/57/168884357.db2.gz YUSBOEQSJFYXBL-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN Cc1cccnc1S(C)(=O)=O 21981979 168885473 /nfs/dbraw/zinc/88/54/73/168885473.db2.gz VYHONYCTCCUKDU-UHFFFAOYSA-N 0 0 171.221 0.794 40 0 ACABRN Cc1ccn(C(N)=S)n1 394946 168887229 /nfs/dbraw/zinc/88/72/29/168887229.db2.gz JOZFNUDIGNJDSC-UHFFFAOYSA-N 0 0 141.199 0.283 40 0 ACABRN Cc1ccn2c(=O)cc(O)nc2c1 96592383 168888996 /nfs/dbraw/zinc/88/89/96/168888996.db2.gz VDZFJXXJFXMJJO-UHFFFAOYSA-N 0 0 176.175 0.709 40 0 ACABRN Cc1ccnc([C@@H]2COCCN2)n1 19686707 168889967 /nfs/dbraw/zinc/88/99/67/168889967.db2.gz HUNQCLSCUREBLH-QMMMGPOBSA-N 0 0 179.223 0.446 40 0 ACABRN Cc1ccnc([C@@H]2COCCN2C)n1 72382219 168890220 /nfs/dbraw/zinc/89/02/20/168890220.db2.gz KSBSHZJIAAMIBZ-VIFPVBQESA-N 0 0 193.250 0.788 40 0 ACABRN Cc1ccnc2c1CC(=O)N2 44713365 168891173 /nfs/dbraw/zinc/89/11/73/168891173.db2.gz DLMKQZZIWOJLSJ-UHFFFAOYSA-N 0 0 148.165 0.885 40 0 ACABRN Cc1ccnn1[N+](=O)[O-] 32155289 168893306 /nfs/dbraw/zinc/89/33/06/168893306.db2.gz IRZTWMHSCHJVCF-UHFFFAOYSA-N 0 0 127.103 0.231 40 0 ACABRN Cc1cn(C)nc1C=O 20443647 168896891 /nfs/dbraw/zinc/89/68/91/168896891.db2.gz LKBYTIDNKQGSAN-UHFFFAOYSA-N 0 0 124.143 0.541 40 0 in-vitro ACABRN Cc1cn(C(C)C)c(=O)[nH]c1=O 1674966 168897265 /nfs/dbraw/zinc/89/72/65/168897265.db2.gz BFHWWEDAJGPMSA-UHFFFAOYSA-N 0 0 168.196 0.426 40 0 ACABRN Cc1cn([C@H]2CCCO2)c(=O)nc1N 17419793 168898319 /nfs/dbraw/zinc/89/83/19/168898319.db2.gz GUSZQTIIJIPCLX-SSDOTTSWSA-N 0 0 195.222 0.443 40 0 ACABRN Cc1cnc(C)c(S(N)(=O)=O)c1 98175550 168901961 /nfs/dbraw/zinc/90/19/61/168901961.db2.gz ZEUIDFLQVDOYGL-UHFFFAOYSA-N 0 0 186.236 0.346 40 0 ACABRN Cc1cnc(C)c(OCCN2CC2)n1 1701205 168903831 /nfs/dbraw/zinc/90/38/31/168903831.db2.gz QRANCLLHTPZEDI-UHFFFAOYSA-N 0 0 193.250 0.788 40 0 ACABRN Cc1cnc2c(C)cnn2c1N 39311347 168907935 /nfs/dbraw/zinc/90/79/35/168907935.db2.gz GJYPOUWCAHWNAL-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 in-vitro ACABRN Cc1cnc2c(c1)c(N)nn2C 35655687 168908213 /nfs/dbraw/zinc/90/82/13/168908213.db2.gz HOHBJCJIJUCUOM-UHFFFAOYSA-N 0 0 162.196 0.859 40 0 ACABRN Cc1cnc2n[nH]nc2c1 72231228 168910828 /nfs/dbraw/zinc/91/08/28/168910828.db2.gz QTMOLNVMXBQKSP-UHFFFAOYSA-N 0 0 134.142 0.661 40 0 ACABRN Cc1cnc2nc(C=O)nn2c1 82404901 168910834 /nfs/dbraw/zinc/91/08/34/168910834.db2.gz SEDKPQNOXDKIDR-UHFFFAOYSA-N 0 0 162.152 0.245 40 0 ACABRN Cc1csc(C(N)=O)c1N 39953735 168919016 /nfs/dbraw/zinc/91/90/16/168919016.db2.gz ZFGFLOCZPBIGGJ-UHFFFAOYSA-N 0 0 156.210 0.738 40 0 ACABRN Cc1csc(C[C@H]([NH3+])C(=O)[O-])n1 44286395 168921034 /nfs/dbraw/zinc/92/10/34/168921034.db2.gz IPAWCHKAOLUINX-YFKPBYRVSA-N 0 0 186.236 0.406 40 0 ACABRN Cc1n[nH]c(=O)n1-c1cccnc1 15879894 168923696 /nfs/dbraw/zinc/92/36/96/168923696.db2.gz OFJYEVPNPKDNFI-UHFFFAOYSA-N 0 0 176.179 0.264 40 0 ACABRN Cc1n[nH]c(=O)n1C1CCCC1 1647028 168923973 /nfs/dbraw/zinc/92/39/73/168923973.db2.gz XNILONKCNMYXMA-UHFFFAOYSA-N 0 0 167.212 0.995 40 0 ACABRN Cc1n[nH]c(CN2CCOCC2)c1N 45921818 168925236 /nfs/dbraw/zinc/92/52/36/168925236.db2.gz BJIGSRMBQWIQMS-UHFFFAOYSA-N 0 0 196.254 0.133 40 0 ACABRN Cc1n[nH]c2nc3n(c(=O)c12)CCC3 96530729 168929314 /nfs/dbraw/zinc/92/93/14/168929314.db2.gz DFKABMFWUXVHEK-UHFFFAOYSA-N 0 0 190.206 0.374 40 0 ACABRN Cc1nc(C=O)no1 20440053 168936960 /nfs/dbraw/zinc/93/69/60/168936960.db2.gz BZTWTWNMQUXTGY-UHFFFAOYSA-N 0 0 112.088 0.191 40 0 ACABRN Cc1nc(N)ccc1CO 72224118 168946017 /nfs/dbraw/zinc/94/60/17/168946017.db2.gz AKCHPQGGINJKPS-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 ACABRN Cc1nc(N)sc1N 37594143 168946473 /nfs/dbraw/zinc/94/64/73/168946473.db2.gz LOKDVMWTEJZRAV-UHFFFAOYSA-N 0 0 129.188 0.616 40 0 ACABRN Cc1nc2[nH]cc(C)c2c(=O)[nH]1 8652629 168953862 /nfs/dbraw/zinc/95/38/62/168953862.db2.gz IDIRAVCQZUCWOF-UHFFFAOYSA-N 0 0 163.180 0.868 40 0 ACABRN Cc1nc2c([nH]1)CNC2 82411593 168954643 /nfs/dbraw/zinc/95/46/43/168954643.db2.gz VIPJPNIEHGEJOE-UHFFFAOYSA-N 0 0 123.159 0.321 40 0 ACABRN Cc1nc2cc(C(N)=O)ccc2[nH]1 32198429 168956140 /nfs/dbraw/zinc/95/61/40/168956140.db2.gz PQIDOPJNWRKXSZ-UHFFFAOYSA-N 0 0 175.191 0.970 40 0 ACABRN Cc1nc2cc(=O)nc(C)n2nc1C 223830965 168957155 /nfs/dbraw/zinc/95/71/55/168957155.db2.gz FUKJYZMIVSRYAP-UHFFFAOYSA-N 0 0 190.206 0.410 40 0 ACABRN Cc1nc2cc(C(N)=O)ccc2n1C 82588283 168957221 /nfs/dbraw/zinc/95/72/21/168957221.db2.gz BGSUYFNREGIXKN-UHFFFAOYSA-N 0 0 189.218 0.981 40 0 ACABRN Cc1nc2ccc(N)cc2[nH]c1=O 16958012 168958602 /nfs/dbraw/zinc/95/86/02/168958602.db2.gz DFHAAEQYIMWJIZ-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN Cc1nc2cccnc2nc1N 57218958 168958849 /nfs/dbraw/zinc/95/88/49/168958849.db2.gz UJMINANKXSUKBJ-UHFFFAOYSA-N 0 0 160.180 0.915 40 0 ACABRN Cc1nc2ccncc2[nH]c1=O 146569148 168959280 /nfs/dbraw/zinc/95/92/80/168959280.db2.gz GGEXEBXTVZDTRN-UHFFFAOYSA-N 0 0 161.164 0.627 40 0 ACABRN Cc1nc2n(c1CO)CCS2 3850551 168959801 /nfs/dbraw/zinc/95/98/01/168959801.db2.gz RMAPGOINYDGVCA-UHFFFAOYSA-N 0 0 170.237 0.790 40 0 ACABRN Cc1nc2n(c(=O)c1C)CCS2 14608411 168960952 /nfs/dbraw/zinc/96/09/52/168960952.db2.gz SUKQOCBIAGKDRQ-UHFFFAOYSA-N 0 0 182.248 0.966 40 0 ACABRN Cc1nc2sccc2c(N)[n+]1[O-] 334216 168962074 /nfs/dbraw/zinc/96/20/74/168962074.db2.gz QMRXIWCFNREXOP-UHFFFAOYSA-N 0 0 181.220 0.820 40 0 ACABRN Cc1ncc(C(N)=O)c(C)n1 1701038 168963190 /nfs/dbraw/zinc/96/31/90/168963190.db2.gz RNITZDKHJGIGOW-UHFFFAOYSA-N 0 0 151.169 0.192 40 0 ACABRN Cc1nc(S(C)(=O)=O)c[nH]1 39168198 168966269 /nfs/dbraw/zinc/96/62/69/168966269.db2.gz FOLDOTRVHQHDLL-UHFFFAOYSA-N 0 0 160.198 0.122 40 0 ACABRN Cc1ncccc1[C@@H]1CNC(=O)C1 217518964 168971464 /nfs/dbraw/zinc/97/14/64/168971464.db2.gz RBDJUTADHPDOMQ-QMMMGPOBSA-N 0 0 176.219 0.994 40 0 ACABRN Cc1nccn1CCn1ccc(N)n1 49330490 168974514 /nfs/dbraw/zinc/97/45/14/168974514.db2.gz SRRISPPCAFLRKV-UHFFFAOYSA-N 0 0 191.238 0.670 40 0 ACABRN Cc1nccnc1N1CCC[C@H]1CO 95090574 168975898 /nfs/dbraw/zinc/97/58/98/168975898.db2.gz OOOXSNTVOGBLCB-VIFPVBQESA-N 0 0 193.250 0.746 40 0 ACABRN Cc1nccnc1[C@@H](C)NN 104568995 168977026 /nfs/dbraw/zinc/97/70/26/168977026.db2.gz KKXOCAUBBMASOW-ZCFIWIBFSA-N 0 0 152.201 0.309 40 0 ACABRN Cc1ncncc1C=O 20443760 168978107 /nfs/dbraw/zinc/97/81/07/168978107.db2.gz WVJQNZDDJVKNTJ-UHFFFAOYSA-N 0 0 122.127 0.598 40 0 in-vitro ACABRN Cc1ncsc1C[C@@H]([NH3+])C(=O)[O-] 44287167 168979648 /nfs/dbraw/zinc/97/96/48/168979648.db2.gz SWIVOHPEBLNTMO-RXMQYKEDSA-N 0 0 186.236 0.406 40 0 ACABRN Cc1nn(C)c(=S)n(C)c1=O 1687719 168981530 /nfs/dbraw/zinc/98/15/30/168981530.db2.gz GVELGZSFVZANIL-UHFFFAOYSA-N 0 0 171.225 0.157 40 0 ACABRN Cc1nn(C)c(C)c1C(=O)NC1CC1 70225332 168982429 /nfs/dbraw/zinc/98/24/29/168982429.db2.gz POQYMCGNODZXHB-UHFFFAOYSA-N 0 0 193.250 0.929 40 0 ACABRN Cc1nn(C(N)=S)c2c1CCO2 40216559 168982456 /nfs/dbraw/zinc/98/24/56/168982456.db2.gz KILCMIOOFVUAQR-UHFFFAOYSA-N 0 0 183.236 0.218 40 0 ACABRN Cc1nn(C)c(C)c1[C@H](O)CCO 242547692 168983020 /nfs/dbraw/zinc/98/30/20/168983020.db2.gz KSMNWZGBYXDPJZ-MRVPVSSYSA-N 0 0 184.239 0.453 40 0 ACABRN Cc1nn(C)c(Cl)c1N 88189480 168984205 /nfs/dbraw/zinc/98/42/05/168984205.db2.gz WLXPOBMZOSWCKB-UHFFFAOYSA-N 0 0 145.593 0.964 40 0 ACABRN Cc1nn([C@H](C)C(N)=O)cc1Cl 12398404 168988016 /nfs/dbraw/zinc/98/80/16/168988016.db2.gz OFVNSPAKRBIDEA-RXMQYKEDSA-N 0 0 187.630 0.891 40 0 ACABRN Cc1nn2c(=O)c(C)nnc2s1 27299324 168988018 /nfs/dbraw/zinc/98/80/18/168988018.db2.gz JESBGYLETMAAKJ-UHFFFAOYSA-N 0 0 182.208 0.163 40 0 ACABRN Cc1nnc(Cc2nnc(C)o2)o1 13608858 168992053 /nfs/dbraw/zinc/99/20/53/168992053.db2.gz NHRSMGGOHROAFA-UHFFFAOYSA-N 0 0 180.167 0.660 40 0 ACABRN Cc1nnc2n1NC(=O)CCS2 45920975 168995322 /nfs/dbraw/zinc/99/53/22/168995322.db2.gz XEQUXEWHUMZDRW-UHFFFAOYSA-N 0 0 184.224 0.152 40 0 ACABRN Cc1nnc2cc(N)nn2c1C 75545679 168995479 /nfs/dbraw/zinc/99/54/79/168995479.db2.gz PVGNUWCMPQXJFL-UHFFFAOYSA-N 0 0 163.184 0.323 40 0 ACABRN Cc1nnc2n1CCN[C@@H]2C 55352016 168995818 /nfs/dbraw/zinc/99/58/18/168995818.db2.gz WJXSFSALUZCCJQ-RXMQYKEDSA-N 0 0 152.201 0.251 40 0 in-vitro ACABRN Cc1noc(C)c1CON 1722747 168998683 /nfs/dbraw/zinc/99/86/83/168998683.db2.gz LRAAGTPHMNJDIF-UHFFFAOYSA-N 0 0 142.158 0.682 40 0 ACABRN Cc1noc(C=O)n1 20440058 168999884 /nfs/dbraw/zinc/99/98/84/168999884.db2.gz VGAOANULFATMLJ-UHFFFAOYSA-N 0 0 112.088 0.191 40 0 ACABRN Cc1noc(CN2CCSCC2)n1 334736908 169000853 /nfs/dbraw/zinc/00/08/53/169000853.db2.gz VKZCTILNIRDBIR-UHFFFAOYSA-N 0 0 199.279 0.927 40 0 ACABRN Cc1noc(CNC(=O)C2CC2)n1 44226770 169001536 /nfs/dbraw/zinc/00/15/36/169001536.db2.gz JNTKEOBOJHSFER-UHFFFAOYSA-N 0 0 181.195 0.404 40 0 ACABRN Cc1noc([C@@H]2CCCN2CCO)n1 72356886 169001703 /nfs/dbraw/zinc/00/17/03/169001703.db2.gz QXIDGOGDQPTYKI-QMMMGPOBSA-N 0 0 197.238 0.507 40 0 ACABRN Cc1noc(N2CCC(O)CC2)n1 199543590 169001783 /nfs/dbraw/zinc/00/17/83/169001783.db2.gz UTKBNEGXKFYTBJ-UHFFFAOYSA-N 0 0 183.211 0.339 40 0 ACABRN Cc1noc(NC2CC2)n1 53750645 169002041 /nfs/dbraw/zinc/00/20/41/169002041.db2.gz MSVTZZJHTMOVKK-UHFFFAOYSA-N 0 0 139.158 0.952 40 0 ACABRN Cc1noc([C@H]2C[NH2+]CCO2)n1 43705219 169002909 /nfs/dbraw/zinc/00/29/09/169002909.db2.gz HNKZDNYVECSROR-ZCFIWIBFSA-N 0 0 169.184 0.039 40 0 ACABRN Cc1noc2c1cc(C=O)c(=O)n2C 72220522 169003367 /nfs/dbraw/zinc/00/33/67/169003367.db2.gz SRLSOOWYJYWJIO-UHFFFAOYSA-N 0 0 192.174 0.647 40 0 ACABRN Cc1noc2c1cc(CO)c(=O)n2C 72220523 169003473 /nfs/dbraw/zinc/00/34/73/169003473.db2.gz SKMTUUGAFDJLAC-UHFFFAOYSA-N 0 0 194.190 0.327 40 0 ACABRN Cc1noc([C@H]2C[C@H](F)CN2)n1 307059426 169003491 /nfs/dbraw/zinc/00/34/91/169003491.db2.gz MPCPLUYCUPHVMZ-NTSWFWBYSA-N 0 0 171.175 0.751 40 0 ACABRN Cc1noc2c1C1=NCCN1C(=O)N2 72397500 169003523 /nfs/dbraw/zinc/00/35/23/169003523.db2.gz UULBAEDNXXPSHE-UHFFFAOYSA-N 0 0 192.178 0.591 40 0 ACABRN Cc1nocc1CO 40435234 169004209 /nfs/dbraw/zinc/00/42/09/169004209.db2.gz IKGIRSAMZDRLHN-UHFFFAOYSA-N 0 0 113.116 0.475 40 0 in-vitro ACABRN Cc1nsc(C(=O)NC2CC2)n1 96098482 169004762 /nfs/dbraw/zinc/00/47/62/169004762.db2.gz VPQZTGGHCGUZSZ-UHFFFAOYSA-N 0 0 183.236 0.739 40 0 ACABRN Cc1no[nH]c1=NN=c1[nH]onc1C 3173968 169005332 /nfs/dbraw/zinc/00/53/32/169005332.db2.gz YSZJIDLLPNVXHP-UHFFFAOYSA-N 0 0 196.170 0.508 40 0 ACABRN Cc1no[nH]c1=O 5721361 169006031 /nfs/dbraw/zinc/00/60/31/169006031.db2.gz YSWCOZLKVYMBMP-UHFFFAOYSA-N 0 0 100.077 0.084 40 0 ACABRN Cc1occ(O)c(=O)c1O 2004458 169008642 /nfs/dbraw/zinc/00/86/42/169008642.db2.gz SSSNQLHKSUJJTE-UHFFFAOYSA-N 0 0 142.110 0.359 40 0 endogenous,in-man ACABRN Cc1oc(CO)cc(=O)c1O 1708705 169009518 /nfs/dbraw/zinc/00/95/18/169009518.db2.gz SMOQZWPZQZGNRU-UHFFFAOYSA-N 0 0 156.137 0.146 40 0 ACABRN Cc1oc(N)c(C(N)=O)c1C 128732 169009834 /nfs/dbraw/zinc/00/98/34/169009834.db2.gz BQXCDXMEUBIDFH-UHFFFAOYSA-N 0 0 154.169 0.578 40 0 ACABRN Cc1occc1CNN 19279085 169011126 /nfs/dbraw/zinc/01/11/26/169011126.db2.gz NOZKYGGRYXMBKT-UHFFFAOYSA-N 0 0 126.159 0.551 40 0 ACABRN Cc1oncc1C(=O)N1CCOCC1 34088547 169012458 /nfs/dbraw/zinc/01/24/58/169012458.db2.gz MCJKEIQDVUIFSI-UHFFFAOYSA-N 0 0 196.206 0.455 40 0 ACABRN Cc1oncc1CN1CCOCC1 306307105 169012903 /nfs/dbraw/zinc/01/29/03/169012903.db2.gz JRTYTVDVKIMTOM-UHFFFAOYSA-N 0 0 182.223 0.815 40 0 ACABRN Cc1ocnc1C=O 20443731 169013442 /nfs/dbraw/zinc/01/34/42/169013442.db2.gz QRSJREWBZNZGGU-UHFFFAOYSA-N 0 0 111.100 0.796 40 0 ACABRN CC1SC(N)=NC1=O 13822639 169015279 /nfs/dbraw/zinc/01/52/79/169015279.db2.gz QBPZNHKHMOLXFR-UHFFFAOYSA-N 0 0 130.172 0.739 40 0 in-vitro ACABRN Cc1scnc1C(N)=O 57354284 169016036 /nfs/dbraw/zinc/01/60/36/169016036.db2.gz YTCHKORYSPXNPZ-UHFFFAOYSA-N 0 0 142.183 0.550 40 0 ACABRN ClC1=NCCN1 1670679 169017805 /nfs/dbraw/zinc/01/78/05/169017805.db2.gz BFYRXCWLDJORHM-UHFFFAOYSA-N 0 0 104.540 0.184 40 0 ACABRN ClN1CC1 95793243 169020589 /nfs/dbraw/zinc/02/05/89/169020589.db2.gz VJVCZFNMCHLMKC-UHFFFAOYSA-N 0 0 77.514 0.456 40 0 ACABRN Clc1ccc(-n2cnnn2)nn1 40163943 169021592 /nfs/dbraw/zinc/02/15/92/169021592.db2.gz JHYKDZBYDDXXGD-UHFFFAOYSA-N 0 0 182.574 0.106 40 0 ACABRN Clc1cc(N2CC2)nc(N2CC2)n1 1679676 169021770 /nfs/dbraw/zinc/02/17/70/169021770.db2.gz CUINYHNUVZSCAS-UHFFFAOYSA-N 0 0 196.641 0.770 40 0 ACABRN Clc1ccc(-n2ncnn2)nn1 257197917 169021902 /nfs/dbraw/zinc/02/19/02/169021902.db2.gz NGFOYBIYGLHRSY-UHFFFAOYSA-N 0 0 182.574 0.106 40 0 ACABRN Clc1ccc(-n2cnnn2)nc1 96529947 169021916 /nfs/dbraw/zinc/02/19/16/169021916.db2.gz KRJWDMTUKHXWOC-UHFFFAOYSA-N 0 0 181.586 0.711 40 0 ACABRN Clc1ccn2nnnc2c1 71255397 169024610 /nfs/dbraw/zinc/02/46/10/169024610.db2.gz UMABNYICCDAQCZ-UHFFFAOYSA-N 0 0 154.560 0.778 40 0 ACABRN Clc1cncc2ncnn12 98179135 169026326 /nfs/dbraw/zinc/02/63/26/169026326.db2.gz PUCLGURGEZEJHF-UHFFFAOYSA-N 0 0 154.560 0.778 40 0 ACABRN Clc1nccnc1OC1COC1 96529990 169027527 /nfs/dbraw/zinc/02/75/27/169027527.db2.gz FPWFWVCLKKWYMV-UHFFFAOYSA-N 0 0 186.598 0.908 40 0 ACABRN Cn1[nH]c(=O)c2c1CCCC2 16363698 169027844 /nfs/dbraw/zinc/02/78/44/169027844.db2.gz LKEDPSHRLNXPDH-UHFFFAOYSA-N 0 0 152.197 0.592 40 0 ACABRN Cn1[nH]c(N)c2ccc(=O)cc1-2 100316451 169028438 /nfs/dbraw/zinc/02/84/38/169028438.db2.gz UCWVFOBEHYNPIB-UHFFFAOYSA-N 0 0 163.180 0.400 40 0 ACABRN Cn1c(=O)[nH]c2c(c1=O)CCCS2 1709801 169028675 /nfs/dbraw/zinc/02/86/75/169028675.db2.gz MOEZZLDCCMSHOU-UHFFFAOYSA-N 0 0 198.247 0.112 40 0 ACABRN Cn1c(=O)ccc2c(N)nccc21 26460251 169029076 /nfs/dbraw/zinc/02/90/76/169029076.db2.gz MZIOPSROCDQGOR-UHFFFAOYSA-N 0 0 175.191 0.516 40 0 ACABRN Cn1c(=O)ccc2c(=O)[nH]ccc21 26459771 169029136 /nfs/dbraw/zinc/02/91/36/169029136.db2.gz MNDNOLMFGILJIO-UHFFFAOYSA-N 0 0 176.175 0.227 40 0 ACABRN Cn1c(=O)c(Cl)nc2ncccc21 95097716 169029234 /nfs/dbraw/zinc/02/92/34/169029234.db2.gz DUTLBQTZVOGKMR-UHFFFAOYSA-N 0 0 195.609 0.982 40 0 ACABRN Cn1c(=O)c(N)cc2cccnc21 242687459 169029251 /nfs/dbraw/zinc/02/92/51/169029251.db2.gz UGSHOERSGJTYGS-UHFFFAOYSA-N 0 0 175.191 0.516 40 0 ACABRN Cn1c(=O)ccc2c1ccc(=O)n2C 6320590 169029927 /nfs/dbraw/zinc/02/99/27/169029927.db2.gz HJGFQDYJNIJTSE-UHFFFAOYSA-N 0 0 190.202 0.237 40 0 ACABRN Cn1c(=O)ccc2cnccc21 62720606 169030101 /nfs/dbraw/zinc/03/01/01/169030101.db2.gz OWWCLOSSLOIRMJ-UHFFFAOYSA-N 0 0 160.176 0.934 40 0 ACABRN Cn1c(=O)n2n(c1=O)C1CCC2CC1 1580541 169030174 /nfs/dbraw/zinc/03/01/74/169030174.db2.gz XRSXMDMGYWLSDH-UHFFFAOYSA-N 0 0 195.222 0.018 40 0 ACABRN Cn1c(=O)cnc2c(Cl)ncnc21 96510691 169030310 /nfs/dbraw/zinc/03/03/10/169030310.db2.gz DMLDKKGVSLOQDZ-UHFFFAOYSA-N 0 0 196.597 0.377 40 0 ACABRN Cn1c(C=O)nnc1C(F)(F)F 96509951 169030576 /nfs/dbraw/zinc/03/05/76/169030576.db2.gz GPYANCSROIBTHM-UHFFFAOYSA-N 0 0 179.101 0.646 40 0 ACABRN Cn1c(C=O)nc2cccnc21 82405169 169031350 /nfs/dbraw/zinc/03/13/50/169031350.db2.gz RIXQJVMZVHFQNY-UHFFFAOYSA-N 0 0 161.164 0.781 40 0 ACABRN Cn1c(C(C)(C)C)nc(N)nc1=O 58147 169031529 /nfs/dbraw/zinc/03/15/29/169031529.db2.gz YJLLEGOOZBYGMX-UHFFFAOYSA-N 0 0 182.227 0.055 40 0 ACABRN Cn1c(C=O)ccc1C=O 36455600 169031717 /nfs/dbraw/zinc/03/17/17/169031717.db2.gz HMGXRGDTHQEUAO-UHFFFAOYSA-N 0 0 137.138 0.650 40 0 ACABRN Cn1c(C=O)nc2ncccc21 79062092 169031764 /nfs/dbraw/zinc/03/17/64/169031764.db2.gz SYNGMNQXTCULHW-UHFFFAOYSA-N 0 0 161.164 0.781 40 0 ACABRN Cn1c(C(=O)[O-])cc2c1CC[NH2+]C2 76603948 169031788 /nfs/dbraw/zinc/03/17/88/169031788.db2.gz MSPMDNDNEBVQPW-UHFFFAOYSA-N 0 0 180.207 0.369 40 0 ACABRN Cn1c(CO)nc2cc(N)cnc21 97463361 169032053 /nfs/dbraw/zinc/03/20/53/169032053.db2.gz XLDTZYAXUPGUMQ-UHFFFAOYSA-N 0 0 178.195 0.043 40 0 ACABRN Cn1c(N)cc(=O)n(C)c1=S 1621495 169032069 /nfs/dbraw/zinc/03/20/69/169032069.db2.gz YSCSFOCIVLPFQL-UHFFFAOYSA-N 0 0 171.225 0.035 40 0 ACABRN Cn1c(N)nc2nc[nH]c2c1=S 17302234 169032530 /nfs/dbraw/zinc/03/25/30/169032530.db2.gz FBUTXZSKZCQABC-UHFFFAOYSA-N 0 0 181.224 0.608 40 0 in-vitro ACABRN Cn1c(Cl)nc2c(cnn2C)c1=O 96511369 169032947 /nfs/dbraw/zinc/03/29/47/169032947.db2.gz RTOOZLZNNJFZSC-UHFFFAOYSA-N 0 0 198.613 0.320 40 0 ACABRN Cn1c(CO)cc2cncnc21 238532858 169033190 /nfs/dbraw/zinc/03/31/90/169033190.db2.gz DFLDPMFFOBIGJU-UHFFFAOYSA-N 0 0 163.180 0.461 40 0 ACABRN Cn1c(N)nc(=S)c2[nH]cnc21 1691259 169033355 /nfs/dbraw/zinc/03/33/55/169033355.db2.gz YGBPMNYZOMEJFA-UHFFFAOYSA-N 0 0 181.224 0.608 40 0 ACABRN Cn1c(N)ccnc1=S 402062 169033644 /nfs/dbraw/zinc/03/36/44/169033644.db2.gz MCRNXSFNUQWYOS-UHFFFAOYSA-N 0 0 141.199 0.732 40 0 ACABRN Cn1c(N)ccc1N 39118340 169033975 /nfs/dbraw/zinc/03/39/75/169033975.db2.gz TZHRDFVYXJWVQB-UHFFFAOYSA-N 0 0 111.148 0.190 40 0 ACABRN Cn1cc(-c2cc(CO)no2)cn1 26545399 169034607 /nfs/dbraw/zinc/03/46/07/169034607.db2.gz QORSPABEMGNNSK-UHFFFAOYSA-N 0 0 179.179 0.567 40 0 ACABRN Cn1c(=O)[nH]c2csnc2c1=O 70451401 169034636 /nfs/dbraw/zinc/03/46/36/169034636.db2.gz JQIRDWLQOMEJEW-UHFFFAOYSA-N 0 0 183.192 0.096 40 0 ACABRN Cn1cc(-c2ccc(C[NH3+])cn2)cn1 215688003 169035156 /nfs/dbraw/zinc/03/51/56/169035156.db2.gz QAJUGBYUONHRNH-UHFFFAOYSA-N 0 0 188.234 0.941 40 0 ACABRN Cn1cc(-c2cc(C[NH3+])no2)cn1 26545426 169035310 /nfs/dbraw/zinc/03/53/10/169035310.db2.gz QDTMUSJMUIACGC-UHFFFAOYSA-N 0 0 178.195 0.534 40 0 ACABRN Cn1c2c(sc1=O)CCC2 1656003 169035356 /nfs/dbraw/zinc/03/53/56/169035356.db2.gz RTAMLVYLICXSPG-UHFFFAOYSA-N 0 0 155.222 0.936 40 0 ACABRN Cn1c2c(cc(N)c1=O)CCCC2 82521218 169035444 /nfs/dbraw/zinc/03/54/44/169035444.db2.gz KOEGMQOBXONXJT-UHFFFAOYSA-N 0 0 178.235 0.846 40 0 ACABRN Cn1c(=O)cc[nH]c1=S 255003824 169035504 /nfs/dbraw/zinc/03/55/04/169035504.db2.gz BMJDWXIJHBBANB-UHFFFAOYSA-N 0 0 142.183 0.855 40 0 ACABRN Cn1cc(-c2cc(N)n[nH]2)cn1 75879906 169035623 /nfs/dbraw/zinc/03/56/23/169035623.db2.gz SVIXUOVTHSLVNQ-UHFFFAOYSA-N 0 0 163.184 0.392 40 0 ACABRN Cn1cc(-c2nccc(N)n2)cn1 50867227 169036110 /nfs/dbraw/zinc/03/61/10/169036110.db2.gz JKOPUKSGHPCYDF-UHFFFAOYSA-N 0 0 175.195 0.459 40 0 ACABRN Cn1cc(-c2ncc[nH]2)cn1 72226264 169036139 /nfs/dbraw/zinc/03/61/39/169036139.db2.gz ZUOORXLHAJKTBB-UHFFFAOYSA-N 0 0 148.169 0.810 40 0 ACABRN Cn1cc(C(=O)C(F)F)cn1 35655553 169036180 /nfs/dbraw/zinc/03/61/80/169036180.db2.gz VBEPRYRQRBOKGI-UHFFFAOYSA-N 0 0 160.123 0.868 40 0 ACABRN Cn1cc(-c2nccc(=O)[nH]2)cn1 36882137 169036209 /nfs/dbraw/zinc/03/62/09/169036209.db2.gz HEZJDGSUWVUXMY-UHFFFAOYSA-N 0 0 176.179 0.170 40 0 ACABRN Cn1cc(C(=O)NC(C)(C)C)cn1 40040840 169036255 /nfs/dbraw/zinc/03/62/55/169036255.db2.gz PFGUBWUUHIIDPL-UHFFFAOYSA-N 0 0 181.239 0.948 40 0 ACABRN Cn1cc(-c2nnc(N)s2)cn1 20216213 169036285 /nfs/dbraw/zinc/03/62/85/169036285.db2.gz WJFATENNQBSBGK-UHFFFAOYSA-N 0 0 181.224 0.521 40 0 ACABRN Cn1cc(-c2ncc(N)cn2)cn1 36895551 169036773 /nfs/dbraw/zinc/03/67/73/169036773.db2.gz BJKCWXRBGGWFDM-UHFFFAOYSA-N 0 0 175.195 0.459 40 0 ACABRN Cn1cc(C(=O)NC2CC2)cn1 70224717 169036947 /nfs/dbraw/zinc/03/69/47/169036947.db2.gz XFUIVPJXERWMQH-UHFFFAOYSA-N 0 0 165.196 0.312 40 0 ACABRN Cn1cc(C(=O)NC2CCCC2)nn1 42381444 169037036 /nfs/dbraw/zinc/03/70/36/169037036.db2.gz QABPXJCBPZWCFQ-UHFFFAOYSA-N 0 0 194.238 0.488 40 0 ACABRN Cn1cc(C=O)c2nccnc21 1733229 169037848 /nfs/dbraw/zinc/03/78/48/169037848.db2.gz XDZWQDUHDGBHME-UHFFFAOYSA-N 0 0 161.164 0.781 40 0 ACABRN Cn1cc(CC2CC(CO)C2)cn1 242649056 169038499 /nfs/dbraw/zinc/03/84/99/169038499.db2.gz RTCLQWZDNWSHHR-UHFFFAOYSA-N 0 0 180.251 0.981 40 0 ACABRN Cn1cc(C=O)c(F)n1 218733292 169038514 /nfs/dbraw/zinc/03/85/14/169038514.db2.gz FFIKIAXDPVQEFR-UHFFFAOYSA-N 0 0 128.106 0.372 40 0 ACABRN Cn1cc(CCCNC(N)=O)cn1 72209889 169038577 /nfs/dbraw/zinc/03/85/77/169038577.db2.gz ZRJSJCREWAMEPO-UHFFFAOYSA-N 0 0 182.227 0.021 40 0 ACABRN Cn1cc(CO)c(F)n1 218733395 169039297 /nfs/dbraw/zinc/03/92/97/169039297.db2.gz IKWNKGYEHWROOY-UHFFFAOYSA-N 0 0 130.122 0.052 40 0 ACABRN Cn1cc(Cl)c(C(N)=O)n1 95098489 169039316 /nfs/dbraw/zinc/03/93/16/169039316.db2.gz LXWXEBNKKZONJI-UHFFFAOYSA-N 0 0 159.576 0.172 40 0 ACABRN Cn1cc(N)c(NC[C@H]2CCCO2)n1 95836709 169039461 /nfs/dbraw/zinc/03/94/61/169039461.db2.gz MIGLKHQRASFNEW-SSDOTTSWSA-N 0 0 196.254 0.593 40 0 ACABRN Cn1cc(Cl)nc(N)c1=O 39384810 169039493 /nfs/dbraw/zinc/03/94/93/169039493.db2.gz IHQBWCUUPJGLDM-UHFFFAOYSA-N 0 0 159.576 0.016 40 0 ACABRN Cn1cc(N)c(NC[C@@H]2CCCO2)n1 95836707 169039510 /nfs/dbraw/zinc/03/95/10/169039510.db2.gz MIGLKHQRASFNEW-ZETCQYMHSA-N 0 0 196.254 0.593 40 0 ACABRN Cn1cc(N)c(N2CCCCC2)n1 72339714 169039742 /nfs/dbraw/zinc/03/97/42/169039742.db2.gz AGSABRJWZQWJIL-UHFFFAOYSA-N 0 0 180.255 0.993 40 0 ACABRN Cn1cc(CNc2ccn(C)n2)cn1 20350896 169039823 /nfs/dbraw/zinc/03/98/23/169039823.db2.gz VAZVVRDYPFHOEA-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1cc(N)c(=O)c(Cl)c1 242688016 169039972 /nfs/dbraw/zinc/03/99/72/169039972.db2.gz VCTXAOIXTXUMCZ-UHFFFAOYSA-N 0 0 158.588 0.621 40 0 ACABRN Cn1cc(N)c(NC2CC2)n1 95836692 169040118 /nfs/dbraw/zinc/04/01/18/169040118.db2.gz WLYVQRZUTSCPSO-UHFFFAOYSA-N 0 0 152.201 0.577 40 0 ACABRN Cn1cc(NC(=O)C2CC2)cn1 70226291 169040582 /nfs/dbraw/zinc/04/05/82/169040582.db2.gz BIFOSIUCQULTPJ-UHFFFAOYSA-N 0 0 165.196 0.769 40 0 ACABRN Cn1cc(CNc2cnn(C)c2)cn1 20350897 169040625 /nfs/dbraw/zinc/04/06/25/169040625.db2.gz ZLAOHPXZOWZFEX-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1cc(N)c(N2CCCC2)n1 72339713 169040764 /nfs/dbraw/zinc/04/07/64/169040764.db2.gz GYPVTYIWNZLODS-UHFFFAOYSA-N 0 0 166.228 0.603 40 0 ACABRN Cn1cc(NCc2ncc[nH]2)cn1 49714848 169041265 /nfs/dbraw/zinc/04/12/65/169041265.db2.gz LKZQHXSIRVPJEY-UHFFFAOYSA-N 0 0 177.211 0.755 40 0 ACABRN Cn1cc([C@@H]2C[C@H]2CO)cn1 62720243 169041584 /nfs/dbraw/zinc/04/15/84/169041584.db2.gz URIYOLNFVQZPCW-POYBYMJQSA-N 0 0 152.197 0.516 40 0 ACABRN Cn1cc(Nc2cnccn2)cn1 35781702 169041660 /nfs/dbraw/zinc/04/16/60/169041660.db2.gz NSVCPSQWUFJVRP-UHFFFAOYSA-N 0 0 175.195 0.954 40 0 ACABRN Cn1cc(Nc2ncccn2)cn1 35781698 169041831 /nfs/dbraw/zinc/04/18/31/169041831.db2.gz XEYYVTMUBFQQGM-UHFFFAOYSA-N 0 0 175.195 0.954 40 0 ACABRN Cn1cc(NCc2ccnn2C)cn1 20350987 169042017 /nfs/dbraw/zinc/04/20/17/169042017.db2.gz OGDHGDZROWWLJT-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1cc(NCc2ccn(C)n2)cn1 20350817 169042027 /nfs/dbraw/zinc/04/20/27/169042027.db2.gz HVVJYTXEKDVOIU-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1cc([C@@H]2C[C@@H]2CO)cn1 62720237 169042120 /nfs/dbraw/zinc/04/21/20/169042120.db2.gz URIYOLNFVQZPCW-HTRCEHHLSA-N 0 0 152.197 0.516 40 0 ACABRN Cn1ccc(-c2cc(N)on2)n1 96524298 169043011 /nfs/dbraw/zinc/04/30/11/169043011.db2.gz SUUXGWCURHDZPH-UHFFFAOYSA-N 0 0 164.168 0.657 40 0 ACABRN Cn1cc2ncnc(N)c2c1 96524200 169043124 /nfs/dbraw/zinc/04/31/24/169043124.db2.gz JSXZJAIOLOXNHZ-UHFFFAOYSA-N 0 0 148.169 0.551 40 0 ACABRN Cn1ccc(-c2cc(N)n[nH]2)c1 82522589 169043505 /nfs/dbraw/zinc/04/35/05/169043505.db2.gz QHTYKGOGQIEJQL-UHFFFAOYSA-N 0 0 162.196 0.997 40 0 ACABRN Cn1cc([C@H]2C[C@H]2CO)cn1 62720246 169043609 /nfs/dbraw/zinc/04/36/09/169043609.db2.gz URIYOLNFVQZPCW-XPUUQOCRSA-N 0 0 152.197 0.516 40 0 ACABRN Cn1cc([C@H]2C[C@@H]2CO)cn1 62720240 169043610 /nfs/dbraw/zinc/04/36/10/169043610.db2.gz URIYOLNFVQZPCW-SVRRBLITSA-N 0 0 152.197 0.516 40 0 ACABRN Cn1ccc(-c2cc(N)n[nH]2)n1 20417565 169043662 /nfs/dbraw/zinc/04/36/62/169043662.db2.gz GJVKZMJWCKNAHJ-UHFFFAOYSA-N 0 0 163.184 0.392 40 0 ACABRN Cn1ccc(-c2cc(N)n(C)n2)n1 96524410 169043749 /nfs/dbraw/zinc/04/37/49/169043749.db2.gz ZWHBSJCCVARLEC-UHFFFAOYSA-N 0 0 177.211 0.403 40 0 ACABRN Cn1ccc(-c2cc[nH]n2)n1 96528264 169043769 /nfs/dbraw/zinc/04/37/69/169043769.db2.gz QHPZJGNCDSGVSF-UHFFFAOYSA-N 0 0 148.169 0.810 40 0 ACABRN Cn1ccc(=O)[nH]c1=S 6072409 169044408 /nfs/dbraw/zinc/04/44/08/169044408.db2.gz NHYBHTWIHXJICP-UHFFFAOYSA-N 0 0 142.183 0.443 40 0 ACABRN Cn1ccc(=O)cc1 5425095 169044675 /nfs/dbraw/zinc/04/46/75/169044675.db2.gz OYPBUQASUUMJKG-UHFFFAOYSA-N 0 0 109.128 0.385 40 0 in-vitro ACABRN Cn1ccc(CCCO)n1 36644186 169044696 /nfs/dbraw/zinc/04/46/96/169044696.db2.gz RVBDEQDGWJMTNW-UHFFFAOYSA-N 0 0 140.186 0.345 40 0 ACABRN Cn1ccc(C(=O)n2cccn2)n1 3164299 169045627 /nfs/dbraw/zinc/04/56/27/169045627.db2.gz ODIFOMGQZKDPOQ-UHFFFAOYSA-N 0 0 176.179 0.305 40 0 ACABRN Cn1ccc(NCc2ncc[nH]2)n1 49715465 169045995 /nfs/dbraw/zinc/04/59/95/169045995.db2.gz WDCNXAIUOPGRPV-UHFFFAOYSA-N 0 0 177.211 0.755 40 0 ACABRN Cn1ccc(NCc2ccnn2C)n1 20350985 169046131 /nfs/dbraw/zinc/04/61/31/169046131.db2.gz VQISYZWJUORURX-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1ccc(NC(N)=S)n1 37471691 169046259 /nfs/dbraw/zinc/04/62/59/169046259.db2.gz HEVBYYYVYXQHSS-UHFFFAOYSA-N 0 0 156.214 0.076 40 0 ACABRN Cn1ccc2c(C=O)ncnc21 238550807 169047055 /nfs/dbraw/zinc/04/70/55/169047055.db2.gz VNDJWGQXOMGBQQ-UHFFFAOYSA-N 0 0 161.164 0.781 40 0 ACABRN Cn1ccc(CNc2ccn(C)n2)n1 20350816 169047213 /nfs/dbraw/zinc/04/72/13/169047213.db2.gz CIVYIHJZOQERSK-UHFFFAOYSA-N 0 0 191.238 0.766 40 0 ACABRN Cn1ccc(Cl)c(N)c1=O 95098118 169047218 /nfs/dbraw/zinc/04/72/18/169047218.db2.gz JHFVLOLFQHWZCR-UHFFFAOYSA-N 0 0 158.588 0.621 40 0 ACABRN Cn1ccc(F)n1 39234723 169047232 /nfs/dbraw/zinc/04/72/32/169047232.db2.gz AYEPFBZMLHFDRM-UHFFFAOYSA-N 0 0 100.096 0.559 40 0 ACABRN Cn1cccc1-c1nc(CN)no1 96511459 169047392 /nfs/dbraw/zinc/04/73/92/169047392.db2.gz PWZILDSXCCGBOX-UHFFFAOYSA-N 0 0 178.195 0.534 40 0 ACABRN Cn1ccc2nc(=O)n(C)c-2c1 391438 169047494 /nfs/dbraw/zinc/04/74/94/169047494.db2.gz ZOEQBFWMWIFAFR-UHFFFAOYSA-N 0 0 163.180 0.224 40 0 ACABRN Cn1ccc2cnc(CO)nc21 238552218 169048031 /nfs/dbraw/zinc/04/80/31/169048031.db2.gz BDBHJYXOHYBNHC-UHFFFAOYSA-N 0 0 163.180 0.461 40 0 ACABRN Cn1cccc1-c1cc(N)n[nH]1 83962880 169048520 /nfs/dbraw/zinc/04/85/20/169048520.db2.gz ZTSNTRIQWUHICB-UHFFFAOYSA-N 0 0 162.196 0.997 40 0 ACABRN Cn1ccc2cnc(C=O)nc21 238552175 169048694 /nfs/dbraw/zinc/04/86/94/169048694.db2.gz UDUYCARSGBPRCL-UHFFFAOYSA-N 0 0 161.164 0.781 40 0 ACABRN Cn1cccc1[C@H]([NH3+])CC(=O)[O-] 20520752 169048916 /nfs/dbraw/zinc/04/89/16/169048916.db2.gz BPSVUPTYMNDSTR-ZCFIWIBFSA-N 0 0 168.196 0.500 40 0 ACABRN Cn1cccc1[C@@H]([NH3+])CC(=O)[O-] 20520751 169048943 /nfs/dbraw/zinc/04/89/43/169048943.db2.gz BPSVUPTYMNDSTR-LURJTMIESA-N 0 0 168.196 0.500 40 0 ACABRN Cn1cccc1CCNC=O 39080340 169049209 /nfs/dbraw/zinc/04/92/09/169049209.db2.gz UXWOTGHTWSOTSI-UHFFFAOYSA-N 0 0 152.197 0.314 40 0 ACABRN Cn1cccc1CNc1nnnn1C 7601254 169049217 /nfs/dbraw/zinc/04/92/17/169049217.db2.gz KLKPKIFEPNBSOP-UHFFFAOYSA-N 0 0 192.226 0.161 40 0 ACABRN Cn1cccc1CN1CCOCC1 31623570 169049775 /nfs/dbraw/zinc/04/97/75/169049775.db2.gz ZPPCOAPTXYJLTG-UHFFFAOYSA-N 0 0 180.251 0.857 40 0 ACABRN Cn1cccc1CNn1cnnc1 7601986 169050073 /nfs/dbraw/zinc/05/00/73/169050073.db2.gz PPUGTDBYMLHXAO-UHFFFAOYSA-N 0 0 177.211 0.360 40 0 ACABRN Cn1ccnc1-c1nccn1C 21991321 169051470 /nfs/dbraw/zinc/05/14/70/169051470.db2.gz KMRPQHUALQQSPI-UHFFFAOYSA-N 0 0 162.196 0.821 40 0 ACABRN Cn1ccnc1CF 38234568 169051883 /nfs/dbraw/zinc/05/18/83/169051883.db2.gz AVGZLZPDHPUPHK-UHFFFAOYSA-N 0 0 114.123 0.890 40 0 ACABRN Cn1ccnc1CN1CCC[C@H](O)C1 19291492 169052009 /nfs/dbraw/zinc/05/20/09/169052009.db2.gz DWKTUJFZKADFFC-VIFPVBQESA-N 0 0 195.266 0.377 40 0 ACABRN Cn1ccnc1-c1ncc[nH]1 34745120 169052287 /nfs/dbraw/zinc/05/22/87/169052287.db2.gz ARMMGWZEBIQBPD-UHFFFAOYSA-N 0 0 148.169 0.810 40 0 ACABRN Cn1ccnc1CN1CCC[C@@H](O)C1 19291491 169052426 /nfs/dbraw/zinc/05/24/26/169052426.db2.gz DWKTUJFZKADFFC-SECBINFHSA-N 0 0 195.266 0.377 40 0 ACABRN Cn1cnc(C(=O)NC(C)(C)CF)c1 336058888 169054273 /nfs/dbraw/zinc/05/42/73/169054273.db2.gz UVGKLPRVBCVWHL-UHFFFAOYSA-N 0 0 199.229 0.898 40 0 ACABRN Cn1ccnc1SCCO 2570333 169054346 /nfs/dbraw/zinc/05/43/46/169054346.db2.gz XMHVEJIITNFCBG-UHFFFAOYSA-N 0 0 158.226 0.505 40 0 ACABRN Cn1cnc2c(F)ncnc21 1694923 169054879 /nfs/dbraw/zinc/05/48/79/169054879.db2.gz ZFUSMAOAYYFSFY-UHFFFAOYSA-N 0 0 152.132 0.502 40 0 ACABRN Cn1cnc2cc(C(N)=O)ccc21 577488 169054943 /nfs/dbraw/zinc/05/49/43/169054943.db2.gz GCDGCOQSXIVIMI-UHFFFAOYSA-N 0 0 175.191 0.672 40 0 ACABRN Cn1cnc2c(N3CC3)ncnc21 1671962 169055365 /nfs/dbraw/zinc/05/53/65/169055365.db2.gz NZQYOLSSIJADAR-UHFFFAOYSA-N 0 0 175.195 0.183 40 0 ACABRN Cn1cnc2c(=O)[nH]ccc21 517188 169055391 /nfs/dbraw/zinc/05/53/91/169055391.db2.gz ISKLLPWUCLEBGF-UHFFFAOYSA-N 0 0 149.153 0.262 40 0 ACABRN Cn1cnc2c(=S)[nH]c(N)nc21 1628315 169056222 /nfs/dbraw/zinc/05/62/22/169056222.db2.gz VXSWGJDRVXNRKE-UHFFFAOYSA-N 0 0 181.224 0.608 40 0 ACABRN Cn1cnc2c(C(F)F)nc(N)nc21 217640508 169056853 /nfs/dbraw/zinc/05/68/53/169056853.db2.gz LRRFPGVVQAKLGT-UHFFFAOYSA-N 0 0 199.164 0.883 40 0 ACABRN Cn1cncc1C(=O)NC(C)(C)CF 335751502 169057154 /nfs/dbraw/zinc/05/71/54/169057154.db2.gz QQLRTHIGMMSNNK-UHFFFAOYSA-N 0 0 199.229 0.898 40 0 ACABRN Cn1cnc2cnc(Cl)cc2c1=O 40448824 169057532 /nfs/dbraw/zinc/05/75/32/169057532.db2.gz DQKOTOCNDNDSCM-UHFFFAOYSA-N 0 0 195.609 0.982 40 0 ACABRN Cn1cnc2ncnn2c1=S 1728304 169057758 /nfs/dbraw/zinc/05/77/58/169057758.db2.gz ATUNNTPMYDCPAZ-UHFFFAOYSA-N 0 0 167.197 0.192 40 0 ACABRN Cn1cnc2nc3ncn(C)c3cc21 13284228 169057800 /nfs/dbraw/zinc/05/78/00/169057800.db2.gz UQZJJRUYHHCWBZ-UHFFFAOYSA-N 0 0 187.206 0.855 40 0 ACABRN Cn1cncc1[Si](C)(C)C 195812225 169057805 /nfs/dbraw/zinc/05/78/05/169057805.db2.gz LJACCJJLRUZKSZ-UHFFFAOYSA-N 0 0 154.289 0.965 40 0 ACABRN Cn1cnc2nc(Cl)nc(N)c21 1562302 169057826 /nfs/dbraw/zinc/05/78/26/169057826.db2.gz COUCYQIHVPHAEM-UHFFFAOYSA-N 0 0 183.602 0.599 40 0 ACABRN Cn1nc(C(=O)N2CCCC2)cc1N 62198631 169059071 /nfs/dbraw/zinc/05/90/71/169059071.db2.gz ALNNCYUOQMELMY-UHFFFAOYSA-N 0 0 194.238 0.238 40 0 ACABRN Cn1nc(-c2ccnn2C)cc1N 96524408 169059836 /nfs/dbraw/zinc/05/98/36/169059836.db2.gz IOTCZKRZMYOSAZ-UHFFFAOYSA-N 0 0 177.211 0.403 40 0 ACABRN Cn1nc(-c2cnccn2)cc1N 96525885 169060080 /nfs/dbraw/zinc/06/00/80/169060080.db2.gz WIRBXKCRUGPGEV-UHFFFAOYSA-N 0 0 175.195 0.459 40 0 ACABRN Cn1nc(N)cc1COCC(F)F 72209671 169060957 /nfs/dbraw/zinc/06/09/57/169060957.db2.gz YFUDZAYEGHUYPS-UHFFFAOYSA-N 0 0 191.181 0.784 40 0 ACABRN Cn1nc(N)c2c1NCCC2 96515722 169060977 /nfs/dbraw/zinc/06/09/77/169060977.db2.gz BUIOACKYVDOLKB-UHFFFAOYSA-N 0 0 152.201 0.360 40 0 ACABRN Cn1[n-]c(C2CC[NH2+]CC2)cc1=O 100379789 169061142 /nfs/dbraw/zinc/06/11/42/169061142.db2.gz VWRAHSKARZBQOY-UHFFFAOYSA-N 0 0 181.239 0.593 40 0 ACABRN Cn1nc(N)[nH]c1=S 15022151 169061605 /nfs/dbraw/zinc/06/16/05/169061605.db2.gz VHROJGUDAHQRLS-UHFFFAOYSA-N 0 0 130.176 0.060 40 0 ACABRN Cn1nc(C2CC2)cc1C(N)=O 12397031 169061641 /nfs/dbraw/zinc/06/16/41/169061641.db2.gz HJHMNVAAOJNHMV-UHFFFAOYSA-N 0 0 165.196 0.396 40 0 ACABRN CN1N=C(C(F)F)C(C=O)C1=O 44831831 169062050 /nfs/dbraw/zinc/06/20/50/169062050.db2.gz UPWGIWVSXCOSDB-UHFFFAOYSA-N 0 0 176.122 0.876 40 0 in-vitro ACABRN Cn1nc(Cl)cc1C=O 103167351 169062079 /nfs/dbraw/zinc/06/20/79/169062079.db2.gz FXOGXCXWXNBDKJ-UHFFFAOYSA-N 0 0 144.561 0.886 40 0 ACABRN Cn1nc(C(C)(C)C)c(N)c1N 34380720 169062102 /nfs/dbraw/zinc/06/21/02/169062102.db2.gz NYEINRQDXMWWDE-UHFFFAOYSA-N 0 0 168.244 0.882 40 0 ACABRN Cn1nc(C2CC2)c(N)c1N 96527786 169062147 /nfs/dbraw/zinc/06/21/47/169062147.db2.gz NHWCHORZQHLCMK-UHFFFAOYSA-N 0 0 152.201 0.462 40 0 ACABRN Cn1nc(C(F)(F)F)cc1NN 252493125 169062159 /nfs/dbraw/zinc/06/21/59/169062159.db2.gz MZQPBMLJBUOQKC-UHFFFAOYSA-N 0 0 180.133 0.725 40 0 ACABRN Cn1[n-]c2c(c1=O)[C@H]1CC[C@@H](C2)[NH2+]1 74305151 169062442 /nfs/dbraw/zinc/06/24/42/169062442.db2.gz RENYOKZQMLUIFX-NTSWFWBYSA-N 0 0 179.223 0.475 40 0 ACABRN Cn1[nH]c2c(c1=O)CCCN2 110751764 169063049 /nfs/dbraw/zinc/06/30/49/169063049.db2.gz ZLHWTYGCLQPLMF-UHFFFAOYSA-N 0 0 153.185 0.484 40 0 ACABRN Cn1[nH]c(=O)c2ccc(CO)cc21 225773164 169063273 /nfs/dbraw/zinc/06/32/73/169063273.db2.gz BEEJWWDDLBZPSZ-UHFFFAOYSA-N 0 0 178.191 0.771 40 0 ACABRN Cn1[n-]c2c(c1=O)[C@@H]1CC[C@H](C2)[NH2+]1 74305149 169063438 /nfs/dbraw/zinc/06/34/38/169063438.db2.gz RENYOKZQMLUIFX-RITPCOANSA-N 0 0 179.223 0.475 40 0 ACABRN Cn1[nH]c(=O)c2cc(N)ccc21 76191381 169063521 /nfs/dbraw/zinc/06/35/21/169063521.db2.gz PZCNZZIAHFPXHZ-UHFFFAOYSA-N 0 0 163.180 0.861 40 0 ACABRN Cn1ncc(C(=O)N2CCCC2)c1N 20388764 169063547 /nfs/dbraw/zinc/06/35/47/169063547.db2.gz RBLGSDMUCXAQRE-UHFFFAOYSA-N 0 0 194.238 0.238 40 0 ACABRN Cn1[n-]c([C@@H]2CCC[NH2+]2)cc1=O 100652380 169063881 /nfs/dbraw/zinc/06/38/81/169063881.db2.gz WZXYJMKSPAGAHR-LURJTMIESA-N 0 0 167.212 0.550 40 0 ACABRN Cn1[n-]c([C@H]2CCC[NH2+]2)cc1=O 100652381 169064114 /nfs/dbraw/zinc/06/41/14/169064114.db2.gz WZXYJMKSPAGAHR-ZCFIWIBFSA-N 0 0 167.212 0.550 40 0 ACABRN Cn1ncc(N)c(Cl)c1=O 32197864 169064338 /nfs/dbraw/zinc/06/43/38/169064338.db2.gz XNSGCNYTNLWRKM-UHFFFAOYSA-N 0 0 159.576 0.016 40 0 in-vitro ACABRN Cn1ncc2c(=S)[nH]c(=O)[nH]c21 16969106 169064476 /nfs/dbraw/zinc/06/44/76/169064476.db2.gz OERORTGYHQFBHM-UHFFFAOYSA-N 0 0 182.208 0.731 40 0 ACABRN Cn1ncc2c(N3CC3)ncnc21 1668439 169064491 /nfs/dbraw/zinc/06/44/91/169064491.db2.gz KNCBNXOPWSBQKU-UHFFFAOYSA-N 0 0 175.195 0.183 40 0 ACABRN Cn1ncc2c(c1=O)NCCC2 95098015 169064545 /nfs/dbraw/zinc/06/45/45/169064545.db2.gz DRFHPPKJMFEQBB-UHFFFAOYSA-N 0 0 165.196 0.138 40 0 ACABRN Cn1ncc2c1CCC[C@@H]2O 35598584 169064555 /nfs/dbraw/zinc/06/45/55/169064555.db2.gz ZMTBCFICMIVLDB-QMMMGPOBSA-N 0 0 152.197 0.790 40 0 in-vitro ACABRN Cn1ncc(CO)c1OCCF 242495397 169064593 /nfs/dbraw/zinc/06/45/93/169064593.db2.gz GDVYXRAKOQDWMW-UHFFFAOYSA-N 0 0 174.175 0.261 40 0 ACABRN Cn1ncc2c(NN)nc(Cl)nc21 1718410 169064635 /nfs/dbraw/zinc/06/46/35/169064635.db2.gz GYRZMTXBEUHCLG-UHFFFAOYSA-N 0 0 198.617 0.302 40 0 ACABRN Cn1ncc2ccc(=O)[nH]c21 95096541 169064884 /nfs/dbraw/zinc/06/48/84/169064884.db2.gz HNJHSJSDXFLFGU-UHFFFAOYSA-N 0 0 149.153 0.262 40 0 ACABRN Cn1ncc2c1CCC[C@H]2O 35598583 169064985 /nfs/dbraw/zinc/06/49/85/169064985.db2.gz ZMTBCFICMIVLDB-MRVPVSSYSA-N 0 0 152.197 0.790 40 0 in-vitro ACABRN Cn1ncc2c1CCC[C@@H]2NC=O 72398243 169065107 /nfs/dbraw/zinc/06/51/07/169065107.db2.gz DHCNSVLQHFHDNF-QMMMGPOBSA-N 0 0 179.223 0.544 40 0 ACABRN Cn1ncc(Cl)c1[C@H](O)CCO 242543540 169065201 /nfs/dbraw/zinc/06/52/01/169065201.db2.gz KEUAGAUVYADHQW-ZCFIWIBFSA-N 0 0 190.630 0.489 40 0 ACABRN Cn1ncc2c(c1=O)CCCN2 95098000 169065343 /nfs/dbraw/zinc/06/53/43/169065343.db2.gz YWMOUFAOSWYEDD-UHFFFAOYSA-N 0 0 165.196 0.138 40 0 ACABRN Cn1ncc2c1CCC[C@H]2NC=O 72398242 169065838 /nfs/dbraw/zinc/06/58/38/169065838.db2.gz DHCNSVLQHFHDNF-MRVPVSSYSA-N 0 0 179.223 0.544 40 0 ACABRN Cn1ncc(Cl)c(N)c1=O 39643690 169065858 /nfs/dbraw/zinc/06/58/58/169065858.db2.gz MIUZAYWFJNXFNQ-UHFFFAOYSA-N 0 0 159.576 0.016 40 0 ACABRN Cn1ncc(Cl)c1[C@@H](O)CCO 242543539 169065952 /nfs/dbraw/zinc/06/59/52/169065952.db2.gz KEUAGAUVYADHQW-LURJTMIESA-N 0 0 190.630 0.489 40 0 ACABRN Cn1ncc2c1CCC2=O 18740324 169066044 /nfs/dbraw/zinc/06/60/44/169066044.db2.gz GSAMEEHCCNXVQT-UHFFFAOYSA-N 0 0 136.154 0.549 40 0 ACABRN Cn1ncc2c(N)ccnc21 84229521 169066084 /nfs/dbraw/zinc/06/60/84/169066084.db2.gz OXNIAWBEIAVSBX-UHFFFAOYSA-N 0 0 148.169 0.551 40 0 ACABRN Cn1ncc2c1CC[C@@H](O)C2 75945108 169066166 /nfs/dbraw/zinc/06/61/66/169066166.db2.gz BGAIJZKUULIPQH-SSDOTTSWSA-N 0 0 152.197 0.270 40 0 ACABRN Cn1ncc(N)c1C(=O)OCC1CC1 83745353 169066214 /nfs/dbraw/zinc/06/62/14/169066214.db2.gz JSJIMYVMERJTGB-UHFFFAOYSA-N 0 0 195.222 0.569 40 0 ACABRN Cn1ncc2c1CC[C@H](O)C2 75945109 169066285 /nfs/dbraw/zinc/06/62/85/169066285.db2.gz BGAIJZKUULIPQH-ZETCQYMHSA-N 0 0 152.197 0.270 40 0 ACABRN Cn1ncc(N)nc1=S 1689465 169066287 /nfs/dbraw/zinc/06/62/87/169066287.db2.gz BVARQAILVSQSDQ-UHFFFAOYSA-N 0 0 142.187 0.127 40 0 ACABRN Cn1ncc2cc(Cl)c(=O)[nH]c21 96511243 169066336 /nfs/dbraw/zinc/06/63/36/169066336.db2.gz DHYTYSWQZASYHY-UHFFFAOYSA-N 0 0 183.598 0.915 40 0 ACABRN Cn1nccc1-c1nnc(N)s1 61665567 169066566 /nfs/dbraw/zinc/06/65/66/169066566.db2.gz QADZIRWWWAZFSC-UHFFFAOYSA-N 0 0 181.224 0.521 40 0 ACABRN Cn1nccc1-c1cc(N)on1 96524297 169066606 /nfs/dbraw/zinc/06/66/06/169066606.db2.gz CXSFLCWFZRXQKC-UHFFFAOYSA-N 0 0 164.168 0.657 40 0 ACABRN Cn1nccc1-c1cc(N)n[nH]1 20417562 169066611 /nfs/dbraw/zinc/06/66/11/169066611.db2.gz FZXURVYFPRRNKF-UHFFFAOYSA-N 0 0 163.184 0.392 40 0 ACABRN Cn1nccc(Cl)c1=O 104458278 169066645 /nfs/dbraw/zinc/06/66/45/169066645.db2.gz JXIFEBCWAJUBPN-UHFFFAOYSA-N 0 0 144.561 0.434 40 0 ACABRN Cn1ncc2ccccc2c1=O 144108 169066745 /nfs/dbraw/zinc/06/67/45/169066745.db2.gz ZXMPSTMIJQZYLV-UHFFFAOYSA-N 0 0 160.176 0.934 40 0 ACABRN Cn1ncc2ccc[n+]([O-])c21 3852610 169066831 /nfs/dbraw/zinc/06/68/31/169066831.db2.gz GTKRYXQKNGAQRM-UHFFFAOYSA-N 0 0 149.153 0.207 40 0 ACABRN Cn1nnc(NC(=O)C(C)(C)C)n1 558123 169067370 /nfs/dbraw/zinc/06/73/70/169067370.db2.gz BWEITVYQBUFIMV-UHFFFAOYSA-N 0 0 183.215 0.195 40 0 ACABRN Cn1nnc(-c2ccccc2)n1 1570762 169068091 /nfs/dbraw/zinc/06/80/91/169068091.db2.gz BARMWGRHJNLIAC-UHFFFAOYSA-N 0 0 160.180 0.877 40 0 ACABRN Cn1ncnc1CN1CCC=C(F)C1 334469170 169068621 /nfs/dbraw/zinc/06/86/21/169068621.db2.gz ZAJFNBRTAPZOGO-UHFFFAOYSA-N 0 0 196.229 0.874 40 0 ACABRN Cn1nnnc1NCc1ccco1 7601757 169069144 /nfs/dbraw/zinc/06/91/44/169069144.db2.gz BJYZJMNQGHYVIB-UHFFFAOYSA-N 0 0 179.183 0.415 40 0 ACABRN Cn1nnnc1NCc1ccsc1 7602228 169069197 /nfs/dbraw/zinc/06/91/97/169069197.db2.gz NNLSYQRFNDQIBJ-UHFFFAOYSA-N 0 0 195.251 0.884 40 0 ACABRN Cn1nnnc1-c1ccccc1 1602198 169069342 /nfs/dbraw/zinc/06/93/42/169069342.db2.gz UIEGWLAONRMBOG-UHFFFAOYSA-N 0 0 160.180 0.877 40 0 ACABRN Cn1nnnc1NCc1cccs1 22111956 169069520 /nfs/dbraw/zinc/06/95/20/169069520.db2.gz NBXZNHPWXITCRT-UHFFFAOYSA-N 0 0 195.251 0.884 40 0 ACABRN Cn1nnnc1-c1ccc(O)cc1 26467262 169070267 /nfs/dbraw/zinc/07/02/67/169070267.db2.gz RKAMXWSMTGSYLN-UHFFFAOYSA-N 0 0 176.179 0.583 40 0 ACABRN FC(F)(F)[C@H]1[C@@H]2OCCN[C@@H]21 100408867 169072401 /nfs/dbraw/zinc/07/24/01/169072401.db2.gz XZVIYSKMCODTKK-WDCZJNDASA-N 0 0 167.130 0.536 40 0 ACABRN FC(F)(F)[C@H]1[C@@H]2NCCO[C@@H]21 47845008 169072654 /nfs/dbraw/zinc/07/26/54/169072654.db2.gz XZVIYSKMCODTKK-VAYJURFESA-N 0 0 167.130 0.536 40 0 ACABRN FC(F)(F)[C@H]1CCN1 20380772 169073076 /nfs/dbraw/zinc/07/30/76/169073076.db2.gz LIIQGGQFRCUFCZ-GSVOUGTGSA-N 0 0 125.093 0.911 40 0 in-vitro ACABRN FC(F)(F)[C@@H]1[C@@H]2NCCO[C@@H]21 47845007 169073117 /nfs/dbraw/zinc/07/31/17/169073117.db2.gz XZVIYSKMCODTKK-MROZADKFSA-N 0 0 167.130 0.536 40 0 ACABRN FC(F)c1cn2c(n1)CNCC2 212541574 169073754 /nfs/dbraw/zinc/07/37/54/169073754.db2.gz GSJVXPHFDUKARK-UHFFFAOYSA-N 0 0 173.166 0.924 40 0 ACABRN FC(F)c1nc[nH]n1 199766046 169073982 /nfs/dbraw/zinc/07/39/82/169073982.db2.gz IRWSFBDNSXHTLT-UHFFFAOYSA-N 0 0 119.074 0.742 40 0 ACABRN FC1(F)CNC12CCOCC2 306145972 169075602 /nfs/dbraw/zinc/07/56/02/169075602.db2.gz XRIWPTCCRSMSPV-UHFFFAOYSA-N 0 0 163.167 0.774 40 0 ACABRN FC1(F)CNCCO1 238666689 169076908 /nfs/dbraw/zinc/07/69/08/169076908.db2.gz ZERXODVGLXYBTH-UHFFFAOYSA-N 0 0 123.102 0.199 40 0 ACABRN FCOCF 16082609 169078564 /nfs/dbraw/zinc/07/85/64/169078564.db2.gz SGAMQLNREKTWEK-UHFFFAOYSA-N 0 0 82.049 0.857 40 0 in-vitro ACABRN FCC1(F)CNC1 97758349 169079082 /nfs/dbraw/zinc/07/90/82/169079082.db2.gz KBGBGVPRIMCNDI-UHFFFAOYSA-N 0 0 107.103 0.267 40 0 ACABRN FN(F)F 256056021 169079807 /nfs/dbraw/zinc/07/98/07/169079807.db2.gz GVGCUCJTUSOZKP-UHFFFAOYSA-N 0 0 71.001 0.942 40 0 in-vitro ACABRN F[C@H]1OCCOC1(F)F 68591158 169080795 /nfs/dbraw/zinc/08/07/95/169080795.db2.gz RYNFEJDFWOWJHY-VKHMYHEASA-N 0 0 142.076 0.922 40 0 ACABRN Fc1ccc(-n2cnnn2)cc1 345088 169081417 /nfs/dbraw/zinc/08/14/17/169081417.db2.gz SRYSZGDWCLIPNV-UHFFFAOYSA-N 0 0 164.143 0.801 40 0 ACABRN Fc1ccc(-n2cnnn2)c(F)c1 371327 169082206 /nfs/dbraw/zinc/08/22/06/169082206.db2.gz URAHLQBRZPVZOD-UHFFFAOYSA-N 0 0 182.133 0.941 40 0 ACABRN Fc1ccc(=S)[nH]n1 91252549 169084012 /nfs/dbraw/zinc/08/40/12/169084012.db2.gz VBKCIWUOTRDWHB-UHFFFAOYSA-N 0 0 130.147 0.904 40 0 ACABRN Fc1ccncn1 37594120 169089181 /nfs/dbraw/zinc/08/91/81/169089181.db2.gz ZBCSZYVDLLOFMU-UHFFFAOYSA-N 0 0 98.080 0.616 40 0 ACABRN Fc1cncc(=S)[nH]1 95221350 169089525 /nfs/dbraw/zinc/08/95/25/169089525.db2.gz CHLXKLSQHPHGTG-UHFFFAOYSA-N 0 0 130.147 0.904 40 0 ACABRN Fc1cnc2ncnn2c1 18556071 169089880 /nfs/dbraw/zinc/08/98/80/169089880.db2.gz HYKYBFYUOSQFTI-UHFFFAOYSA-N 0 0 138.105 0.263 40 0 ACABRN Cc1nc(-c2n[nH]c(C)n2)n[nH]1 121187 168931358 /nfs/dbraw/zinc/93/13/58/168931358.db2.gz NQXJMLFCHKPLMF-UHFFFAOYSA-N 0 0 164.172 0.207 40 0 ACABRN N#CNC(=N)N1CCCCC1 71774110 169106488 /nfs/dbraw/zinc/10/64/88/169106488.db2.gz LZKSWZRZWNGNOC-UHFFFAOYSA-N 0 0 152.201 0.478 40 0 ACABRN N#CNc1nnnn1-c1ccccc1 6575964 169106904 /nfs/dbraw/zinc/10/69/04/169106904.db2.gz GZUHIBCGQAFIHR-UHFFFAOYSA-N 0 0 186.178 0.555 40 0 ACABRN N#CNc1ncc2c(n1)CCCC2=O 20636327 169106983 /nfs/dbraw/zinc/10/69/83/169106983.db2.gz OHJSEHMHOBFCNW-UHFFFAOYSA-N 0 0 188.190 0.889 40 0 ACABRN NC(N)=CC(=O)NCc1ccccc1 203784282 169136160 /nfs/dbraw/zinc/13/61/60/169136160.db2.gz KTXODRPQPIMYHF-UHFFFAOYSA-N 0 0 191.234 0.629 40 0 ACABRN NC(N)=CC(=O)NC1CCCCC1 143778566 169136491 /nfs/dbraw/zinc/13/64/91/169136491.db2.gz HBMAQVXBFTVZKS-UHFFFAOYSA-N 0 0 183.255 0.761 40 0 ACABRN NC(N)=CC(=O)Nc1ccccc1 203821631 169136830 /nfs/dbraw/zinc/13/68/30/169136830.db2.gz MCEVSHVAYWXZFY-UHFFFAOYSA-N 0 0 177.207 0.951 40 0 ACABRN NC(=[NH2+])N1CCCC[C@@H]1CC(=O)[O-] 28235990 169137522 /nfs/dbraw/zinc/13/75/22/169137522.db2.gz ZDDYCVKUXCEOJQ-ZCFIWIBFSA-N 0 0 185.227 0.209 40 0 ACABRN NC(=[NH2+])N1CCCC[C@H]1CC(=O)[O-] 28235995 169137672 /nfs/dbraw/zinc/13/76/72/169137672.db2.gz ZDDYCVKUXCEOJQ-LURJTMIESA-N 0 0 185.227 0.209 40 0 ACABRN NC(=[NH2+])Cc1ccc(C(=O)[O-])cc1 2599207 169137702 /nfs/dbraw/zinc/13/77/02/169137702.db2.gz GGCKUCMVMPYSEE-UHFFFAOYSA-N 0 0 178.191 0.863 40 0 ACABRN NC(=[NH2+])Cc1cccc(C(=O)[O-])c1 2599212 169137921 /nfs/dbraw/zinc/13/79/21/169137921.db2.gz JQCBHVKQBLOSBD-UHFFFAOYSA-N 0 0 178.191 0.863 40 0 ACABRN NC(=[NH2+])Nc1ccc(C(=O)[O-])cn1 257197467 169138814 /nfs/dbraw/zinc/13/88/14/169138814.db2.gz AGFJCZPSJZKBTM-UHFFFAOYSA-N 0 0 180.167 0.085 40 0 ACABRN NC(=[NH2+])Nc1cnccc1C(=O)[O-] 257198210 169139283 /nfs/dbraw/zinc/13/92/83/169139283.db2.gz WGGCPCCASGHIER-UHFFFAOYSA-N 0 0 180.167 0.085 40 0 ACABRN NC(=[NH2+])c1cc(F)c(F)cc1[O-] 107333179 169139721 /nfs/dbraw/zinc/13/97/21/169139721.db2.gz LHEPGUBPDDTNGS-UHFFFAOYSA-N 0 0 172.134 0.954 40 0 ACABRN NC(=[NH2+])c1cc(F)cc(C(=O)[O-])c1 75847685 169139829 /nfs/dbraw/zinc/13/98/29/169139829.db2.gz SJUWABBREZDHKK-UHFFFAOYSA-N 0 0 182.154 0.808 40 0 ACABRN NC(=[NH2+])c1ccc(C(=O)[O-])cc1F 199561731 169139841 /nfs/dbraw/zinc/13/98/41/169139841.db2.gz LDDZNFWRKPAPJQ-UHFFFAOYSA-N 0 0 182.154 0.808 40 0 ACABRN NC(=[NH2+])Nc1cncc(C(=O)[O-])c1 38575738 169139907 /nfs/dbraw/zinc/13/99/07/169139907.db2.gz KELOEMONGKDWGK-UHFFFAOYSA-N 0 0 180.167 0.085 40 0 ACABRN NC(=[NH2+])S/C=C/C(=O)[O-] 30728176 169140129 /nfs/dbraw/zinc/14/01/29/169140129.db2.gz QEYNZJBVNYDZKZ-OWOJBTEDSA-N 0 0 146.171 0.211 40 0 ACABRN NC(=[NH2+])c1ccc(C(=O)[O-])c(F)c1 38803771 169140242 /nfs/dbraw/zinc/14/02/42/169140242.db2.gz KDIIYJQRFVKANU-UHFFFAOYSA-N 0 0 182.154 0.808 40 0 ACABRN NC(=[NH2+])c1ccc([O-])c(F)c1 36888140 169140626 /nfs/dbraw/zinc/14/06/26/169140626.db2.gz MNHDTTNKQKEOKY-UHFFFAOYSA-N 0 0 154.144 0.815 40 0 ACABRN [NH2+]=C(NCC(=O)[O-])Nc1ccccc1 19851280 169140705 /nfs/dbraw/zinc/14/07/05/169140705.db2.gz FOXIJYIBIRNALI-UHFFFAOYSA-N 0 0 193.206 0.707 40 0 ACABRN NC(=[NH2+])c1ccc([O-])cc1F 1443053 169140939 /nfs/dbraw/zinc/14/09/39/169140939.db2.gz KQUSXFRXPBFKGC-UHFFFAOYSA-N 0 0 154.144 0.815 40 0 ACABRN N=C(N)c1coc(Cl)n1 211873167 169141128 /nfs/dbraw/zinc/14/11/28/169141128.db2.gz GDUZEIYATIIDCE-UHFFFAOYSA-N 0 0 145.549 0.612 40 0 ACABRN NC(=[NH2+])n1[n-]c2c(c1=O)CCCC2 102946788 169141497 /nfs/dbraw/zinc/14/14/97/169141497.db2.gz NOVOQACVBCZOJO-UHFFFAOYSA-N 0 0 180.211 0.209 40 0 ACABRN NC(=[NH2+])c1cccc(CC(=O)[O-])c1 2599211 169141901 /nfs/dbraw/zinc/14/19/01/169141901.db2.gz NOZKXRAMTCYCHH-UHFFFAOYSA-N 0 0 178.191 0.598 40 0 ACABRN N=C1C(=O)NC(=O)[C@H]1c1ccccc1 4877406 169142412 /nfs/dbraw/zinc/14/24/12/169142412.db2.gz TZPXVAQEZCGNBR-ZETCQYMHSA-N 0 0 188.186 0.446 40 0 ACABRN Nc1cc(=O)n2ccccc2n1 100232266 169142857 /nfs/dbraw/zinc/14/28/57/169142857.db2.gz IIVPIQHCNMXQFW-UHFFFAOYSA-N 0 0 161.164 0.678 40 0 ACABRN NC(=N[N+](=O)[O-])Nc1cccnc1 1731726 169143048 /nfs/dbraw/zinc/14/30/48/169143048.db2.gz JIYMLCFKQXQYEE-UHFFFAOYSA-N 0 0 181.155 0.210 40 0 ACABRN NC(=O)c1cc2nonc2cc1N 5670199 169143386 /nfs/dbraw/zinc/14/33/86/169143386.db2.gz WBYKVFQJYQFDPD-UHFFFAOYSA-N 0 0 178.151 0.688 40 0 ACABRN N=NC(N)NC1CCCCC1 1577957 169143470 /nfs/dbraw/zinc/14/34/70/169143470.db2.gz GYOATRRGSXQXCN-UHFFFAOYSA-N 0 0 156.233 0.307 40 0 ACABRN Nc1nc2nc[nH]c(=S)c2[nH]1 8637456 169144671 /nfs/dbraw/zinc/14/46/71/169144671.db2.gz BAJCLRIKDFCTCM-UHFFFAOYSA-N 0 0 167.197 0.054 40 0 ACABRN N=c1nc(N)ss1 5783684 169144681 /nfs/dbraw/zinc/14/46/81/169144681.db2.gz QPSYHHIECOGOHR-UHFFFAOYSA-N 0 0 133.201 0.266 40 0 ACABRN N=c1nc(N)ncn1-c1ccccc1 16153085 169144916 /nfs/dbraw/zinc/14/49/16/169144916.db2.gz XVWKUOUMDSJGMF-UHFFFAOYSA-N 0 0 187.206 0.329 40 0 ACABRN N=c1c2ccccc2ccn1N 100018252 169144931 /nfs/dbraw/zinc/14/49/31/169144931.db2.gz ATUGDGFZGYEDHH-UHFFFAOYSA-N 0 0 159.192 0.835 40 0 ACABRN N=c1ccc2ccccc2n1N 100018258 169145045 /nfs/dbraw/zinc/14/50/45/169145045.db2.gz WDRONSIUETVCRF-UHFFFAOYSA-N 0 0 159.192 0.835 40 0 ACABRN [NH3+]C[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1 26987298 169216802 /nfs/dbraw/zinc/21/68/02/169216802.db2.gz RKFHJXBVMPGLRG-MWLCHTKSSA-N 0 0 191.230 0.988 40 0 in-vitro ACABRN N=c1nc2c(=O)c3ccccc3c-2n1 5669038 169145171 /nfs/dbraw/zinc/14/51/71/169145171.db2.gz IFLYZGMZZIPCQE-UHFFFAOYSA-N 0 0 183.170 0.450 40 0 ACABRN Nc1csc(N2CCOCC2)n1 16138181 169145250 /nfs/dbraw/zinc/14/52/50/169145250.db2.gz PFGDZRUPIXCRJG-UHFFFAOYSA-N 0 0 185.252 0.399 40 0 ACABRN NC1=N[C@H]2CSC[C@H]2O1 72398227 169145396 /nfs/dbraw/zinc/14/53/96/169145396.db2.gz PWCKYOOIXMSKLF-IUYQGCFVSA-N 0 0 144.199 0.025 40 0 ACABRN N=c1ccccn1O 34064270 169145453 /nfs/dbraw/zinc/14/54/53/169145453.db2.gz KTPMVZCGIJJWCD-UHFFFAOYSA-N 0 0 110.116 0.205 40 0 ACABRN NC1=N[C@@H]2CSC[C@H]2O1 72398226 169145555 /nfs/dbraw/zinc/14/55/55/169145555.db2.gz PWCKYOOIXMSKLF-QWWZWVQMSA-N 0 0 144.199 0.025 40 0 ACABRN NC(=O)/C=C\c1ccccc1N 44279302 169145847 /nfs/dbraw/zinc/14/58/47/169145847.db2.gz BBKOTRDCONUNLC-WAYWQWQTSA-N 0 0 162.192 0.767 40 0 ACABRN NC(=O)C(=Cc1cccs1)C(N)=O 5945339 169145947 /nfs/dbraw/zinc/14/59/47/169145947.db2.gz OHPOYXZAYSVLCS-UHFFFAOYSA-N 0 0 196.231 0.102 40 0 ACABRN NC(=O)/C=C/c1ccccc1N 90585284 169146027 /nfs/dbraw/zinc/14/60/27/169146027.db2.gz BBKOTRDCONUNLC-AATRIKPKSA-N 0 0 162.192 0.767 40 0 ACABRN NC(=O)C(F)(F)c1ccccn1 36533704 169146667 /nfs/dbraw/zinc/14/66/67/169146667.db2.gz QUGNNEWGNCWYCR-UHFFFAOYSA-N 0 0 172.134 0.659 40 0 ACABRN NC(=O)C1(Br)CCC1 1717777 169146694 /nfs/dbraw/zinc/14/66/94/169146694.db2.gz NWTUHUOQBOFSPL-UHFFFAOYSA-N 0 0 178.029 0.789 40 0 in-vitro ACABRN NC(=O)C(=O)OCc1ccccc1 1707303 169146988 /nfs/dbraw/zinc/14/69/88/169146988.db2.gz BOPFOJCWLWGJQX-UHFFFAOYSA-N 0 0 179.175 0.215 40 0 ACABRN NC(=O)C(=Cc1ccccc1)C(N)=O 5946778 169147009 /nfs/dbraw/zinc/14/70/09/169147009.db2.gz LKTLEYCJPYRTRI-UHFFFAOYSA-N 0 0 190.202 0.041 40 0 ACABRN NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O 26441690 169147330 /nfs/dbraw/zinc/14/73/30/169147330.db2.gz NVWREIBHEUALOQ-MEKDEQNOSA-N 0 0 167.208 0.477 40 0 ACABRN NC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 20160198 169147395 /nfs/dbraw/zinc/14/73/95/169147395.db2.gz NJJBRFXBZFKQPJ-JZVMUCMXSA-N 0 0 195.262 0.803 40 0 ACABRN NC(=O)C12CC(C1)C2 104558108 169147399 /nfs/dbraw/zinc/14/73/99/169147399.db2.gz AWXXNEOTLRMFKW-UHFFFAOYSA-N 0 0 111.144 0.272 40 0 ACABRN NC(=O)C1(c2ccncc2)CC1 82046580 169147469 /nfs/dbraw/zinc/14/74/69/169147469.db2.gz JVPMPKVKHAAUHD-UHFFFAOYSA-N 0 0 162.192 0.599 40 0 ACABRN NC(=O)C1=CCCCO1 104638313 169147615 /nfs/dbraw/zinc/14/76/15/169147615.db2.gz HWRMYUGGZPRSRD-UHFFFAOYSA-N 0 0 127.143 0.166 40 0 ACABRN NC(=O)C12CCC(C1)C2 104650085 169147655 /nfs/dbraw/zinc/14/76/55/169147655.db2.gz PPKKDAMYZDDHQE-UHFFFAOYSA-N 0 0 125.171 0.662 40 0 ACABRN NC(=O)CCCCCCO 34414523 169147827 /nfs/dbraw/zinc/14/78/27/169147827.db2.gz FBOYCYMZFCPELD-UHFFFAOYSA-N 0 0 145.202 0.415 40 0 ACABRN NC(=O)C=C1NCCc2ccccc21 4896030 169147879 /nfs/dbraw/zinc/14/78/79/169147879.db2.gz HFAWQWOCJFNGDB-UHFFFAOYSA-N 0 0 188.230 0.907 40 0 ACABRN NC(=O)C1=CNCC[C@H]1C(F)(F)F 100042028 169147918 /nfs/dbraw/zinc/14/79/18/169147918.db2.gz RHDMRIZGZOMHBQ-RXMQYKEDSA-N 0 0 194.156 0.527 40 0 ACABRN NC(=O)C12C[C@@H]3CC(C[C@@H](C3)C1)C2=O 12416870 169147963 /nfs/dbraw/zinc/14/79/63/169147963.db2.gz VZKFGHWXBWYJAH-MHMPNKDASA-N 0 0 193.246 0.867 40 0 ACABRN NC(=O)C1=CCCC1 1706729 169148072 /nfs/dbraw/zinc/14/80/72/169148072.db2.gz DSLSPCZKJILYBT-UHFFFAOYSA-N 0 0 111.144 0.582 40 0 in-vitro ACABRN NC(=O)C1=CNCC[C@@H]1C(F)(F)F 100042031 169148149 /nfs/dbraw/zinc/14/81/49/169148149.db2.gz RHDMRIZGZOMHBQ-YFKPBYRVSA-N 0 0 194.156 0.527 40 0 ACABRN NC(=O)C1(c2ccc(N)cc2)CC1 144594058 169148183 /nfs/dbraw/zinc/14/81/83/169148183.db2.gz NSVJFSZQMCVBFC-UHFFFAOYSA-N 0 0 176.219 0.786 40 0 ACABRN NC(=O)C12CC(F)(C1)C2 104637827 169148235 /nfs/dbraw/zinc/14/82/35/169148235.db2.gz AVYKNSITTCDSIA-UHFFFAOYSA-N 0 0 129.134 0.364 40 0 ACABRN NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 16711668 169148263 /nfs/dbraw/zinc/14/82/63/169148263.db2.gz IKSVBHFBVRRLIV-DHBOJHSNSA-N 0 0 181.235 0.867 40 0 ACABRN NC(=O)CCc1ccccn1 34224770 169149357 /nfs/dbraw/zinc/14/93/57/169149357.db2.gz IYOIBZYIRXERTL-UHFFFAOYSA-N 0 0 150.181 0.500 40 0 ACABRN NC(=O)CNC(=O)c1ccccc1F 37387360 169150773 /nfs/dbraw/zinc/15/07/73/169150773.db2.gz WOODDVJIQDGCOJ-UHFFFAOYSA-N 0 0 196.181 0.041 40 0 ACABRN NC(=O)CNC(=O)c1ccc(F)cc1 37485839 169150796 /nfs/dbraw/zinc/15/07/96/169150796.db2.gz BZHIDAQHGPDUGS-UHFFFAOYSA-N 0 0 196.181 0.041 40 0 ACABRN NC(=O)CN1CCCC[C@H]1C(F)F 306252486 169151265 /nfs/dbraw/zinc/15/12/65/169151265.db2.gz MKYYBSVGBCMEAP-LURJTMIESA-N 0 0 192.209 0.591 40 0 ACABRN NC(=O)CN1C(=O)Cc2ccccc21 369141 169151428 /nfs/dbraw/zinc/15/14/28/169151428.db2.gz VNMTZLQZNOJMHW-UHFFFAOYSA-N 0 0 190.202 0.061 40 0 ACABRN NC(=O)CN1CCCC[C@@H]1C(F)F 306252487 169152170 /nfs/dbraw/zinc/15/21/70/169152170.db2.gz MKYYBSVGBCMEAP-ZCFIWIBFSA-N 0 0 192.209 0.591 40 0 ACABRN NC(=O)COc1ccc2c(c1)OCO2 3344586 169152627 /nfs/dbraw/zinc/15/26/27/169152627.db2.gz LDENUWVDTLYIAD-UHFFFAOYSA-N 0 0 195.174 0.279 40 0 ACABRN NC(=O)C[C@@H](N)c1cncs1 44255211 169152786 /nfs/dbraw/zinc/15/27/86/169152786.db2.gz DFVCTSFSBYSPGH-SCSAIBSYSA-N 0 0 171.225 0.018 40 0 ACABRN NC(=O)CNc1ccccc1O 1680922 169152845 /nfs/dbraw/zinc/15/28/45/169152845.db2.gz UNRPDIJNCGJBHO-UHFFFAOYSA-N 0 0 166.180 0.289 40 0 ACABRN NC(=O)C[C@@H](C(N)=O)c1ccccc1 34108299 169152925 /nfs/dbraw/zinc/15/29/25/169152925.db2.gz OBYJDJWWBHWUHO-MRVPVSSYSA-N 0 0 192.218 0.131 40 0 ACABRN NC(=O)COC(=O)c1ccccc1F 6473654 169153026 /nfs/dbraw/zinc/15/30/26/169153026.db2.gz MTDDHTASRQDZOC-UHFFFAOYSA-N 0 0 197.165 0.468 40 0 ACABRN NC(=O)C[C@H](C(N)=O)c1ccccc1 34108300 169153060 /nfs/dbraw/zinc/15/30/60/169153060.db2.gz OBYJDJWWBHWUHO-QMMMGPOBSA-N 0 0 192.218 0.131 40 0 ACABRN NC(=O)CNc1ccc(F)cc1 20051902 169153073 /nfs/dbraw/zinc/15/30/73/169153073.db2.gz XFNITYDLAJLCMW-UHFFFAOYSA-N 0 0 168.171 0.723 40 0 ACABRN NC(=O)CSc1ncccn1 8334534 169153238 /nfs/dbraw/zinc/15/32/38/169153238.db2.gz YHDGSAOXXHFKSQ-UHFFFAOYSA-N 0 0 169.209 0.054 40 0 ACABRN NC(=O)CSc1ccccn1 11535845 169153248 /nfs/dbraw/zinc/15/32/48/169153248.db2.gz CJHDWLOBMRHGCA-UHFFFAOYSA-N 0 0 168.221 0.659 40 0 ACABRN NC(=O)COc1ccc(F)c(F)c1 48274833 169153283 /nfs/dbraw/zinc/15/32/83/169153283.db2.gz PCICJIGMKIYFBJ-UHFFFAOYSA-N 0 0 187.145 0.829 40 0 ACABRN NC(=O)COC1CCCCC1 48193460 169153550 /nfs/dbraw/zinc/15/35/50/169153550.db2.gz OLBRFWVXEPAIHC-UHFFFAOYSA-N 0 0 157.213 0.821 40 0 ACABRN NC(=O)COCc1cccc(N)c1 72220904 169153674 /nfs/dbraw/zinc/15/36/74/169153674.db2.gz IQMAWUPVAKSRHK-UHFFFAOYSA-N 0 0 180.207 0.271 40 0 ACABRN NC(=O)COC(=O)c1ccc(F)cc1 6863201 169153701 /nfs/dbraw/zinc/15/37/01/169153701.db2.gz AQGKQPBFOHFBQD-UHFFFAOYSA-N 0 0 197.165 0.468 40 0 ACABRN NC(=O)COC1CCCC1 48193462 169153707 /nfs/dbraw/zinc/15/37/07/169153707.db2.gz KCEPUSMOAOVWHS-UHFFFAOYSA-N 0 0 143.186 0.431 40 0 ACABRN NC(=O)C[C@@H](N)c1nccs1 44252919 169153722 /nfs/dbraw/zinc/15/37/22/169153722.db2.gz YYENZRBFQSMLJL-SCSAIBSYSA-N 0 0 171.225 0.018 40 0 ACABRN NC(=O)CSC1=NCCS1 8554415 169153823 /nfs/dbraw/zinc/15/38/23/169153823.db2.gz OPTUXQVWWVJTLI-UHFFFAOYSA-N 0 0 176.266 0.308 40 0 ACABRN NC(=O)CSCc1ccco1 48101668 169153912 /nfs/dbraw/zinc/15/39/12/169153912.db2.gz PEAQWSOVDCXQCW-UHFFFAOYSA-N 0 0 171.221 0.998 40 0 ACABRN NC(=O)COc1ccc(CO)cc1 505520 169154207 /nfs/dbraw/zinc/15/42/07/169154207.db2.gz DCDFOWDJQPLENL-UHFFFAOYSA-N 0 0 181.191 0.043 40 0 ACABRN NC(=O)C[C@@H]1C=CCC1 2044101 169154232 /nfs/dbraw/zinc/15/42/32/169154232.db2.gz XAXWNGSRJOPLSP-ZCFIWIBFSA-N 0 0 125.171 0.828 40 0 ACABRN NC(=O)Cc1ccc2cccnc2n1 72191332 169154570 /nfs/dbraw/zinc/15/45/70/169154570.db2.gz NHRCLSBTSMNCJE-UHFFFAOYSA-N 0 0 187.202 0.658 40 0 ACABRN NC(=O)Cc1nccs1 26439195 169154770 /nfs/dbraw/zinc/15/47/70/169154770.db2.gz YMRBSBDRTKGFBG-UHFFFAOYSA-N 0 0 142.183 0.171 40 0 ACABRN NC(=O)Cc1c[nH]c2cc(O)ccc12 1728129 169154780 /nfs/dbraw/zinc/15/47/80/169154780.db2.gz PGXXGODNTPWQHZ-UHFFFAOYSA-N 0 0 190.202 0.901 40 0 endogenous,in-man ACABRN NC(=O)C[C@H]1C=CCC1 1690618 169154914 /nfs/dbraw/zinc/15/49/14/169154914.db2.gz XAXWNGSRJOPLSP-LURJTMIESA-N 0 0 125.171 0.828 40 0 ACABRN NC(=O)Cn1ccc2c1CCCC2 226086457 169155157 /nfs/dbraw/zinc/15/51/57/169155157.db2.gz DKRVRXLXUUBCTJ-UHFFFAOYSA-N 0 0 178.235 0.852 40 0 ACABRN NC(=O)Cc1c[nH]c2ccc(O)cc12 1562126 169155183 /nfs/dbraw/zinc/15/51/83/169155183.db2.gz XBRZQRWKBWNBEZ-UHFFFAOYSA-N 0 0 190.202 0.901 40 0 ACABRN NC(=O)Cc1cncs1 26441286 169155421 /nfs/dbraw/zinc/15/54/21/169155421.db2.gz BKOGAZSNJDQTTC-UHFFFAOYSA-N 0 0 142.183 0.171 40 0 ACABRN NC(=O)C[C@H](N)c1nccs1 44252922 169155459 /nfs/dbraw/zinc/15/54/59/169155459.db2.gz YYENZRBFQSMLJL-BYPYZUCNSA-N 0 0 171.225 0.018 40 0 ACABRN NC(=O)Cc1ccc(Cl)nn1 261507463 169155537 /nfs/dbraw/zinc/15/55/37/169155537.db2.gz IWCUAWLZTRBOAN-UHFFFAOYSA-N 0 0 171.587 0.158 40 0 ACABRN NC(=O)C[C@H](N)c1cncs1 44255214 169155682 /nfs/dbraw/zinc/15/56/82/169155682.db2.gz DFVCTSFSBYSPGH-BYPYZUCNSA-N 0 0 171.225 0.018 40 0 ACABRN NC(=O)Cn1ccc(C(F)(F)F)n1 1028018 169155716 /nfs/dbraw/zinc/15/57/16/169155716.db2.gz JFFGSRXGWHLWAK-UHFFFAOYSA-N 0 0 193.128 0.387 40 0 ACABRN NC(=O)N1CCC[C@H]2CCC[C@@H](O)[C@H]21 5029363 169156108 /nfs/dbraw/zinc/15/61/08/169156108.db2.gz AHNPFTBRIMHNNG-HLTSFMKQSA-N 0 0 198.266 0.691 40 0 ACABRN NC(=O)N1CCC[C@@H]2CCC[C@@H](O)[C@@H]21 1708839 169156658 /nfs/dbraw/zinc/15/66/58/169156658.db2.gz AHNPFTBRIMHNNG-DJLDLDEBSA-N 0 0 198.266 0.691 40 0 ACABRN NC(=O)N1CCC[C@H]2CCC[C@@H](O)[C@@H]21 5029367 169156879 /nfs/dbraw/zinc/15/68/79/169156879.db2.gz AHNPFTBRIMHNNG-IWSPIJDZSA-N 0 0 198.266 0.691 40 0 ACABRN NC(=O)NC(=O)NCc1ccccc1 1646607 169156915 /nfs/dbraw/zinc/15/69/15/169156915.db2.gz VHZFQGVFPZEVFG-UHFFFAOYSA-N 0 0 193.206 0.565 40 0 ACABRN NC(=O)NC(=O)NCc1ccco1 1707932 169156971 /nfs/dbraw/zinc/15/69/71/169156971.db2.gz DKGPHWMICMKXFE-UHFFFAOYSA-N 0 0 183.167 0.158 40 0 ACABRN NC(=O)N1CCC[C@@H]2CCC[C@@H](O)[C@H]21 5029365 169157031 /nfs/dbraw/zinc/15/70/31/169157031.db2.gz AHNPFTBRIMHNNG-YIZRAAEISA-N 0 0 198.266 0.691 40 0 ACABRN NC(=O)N1CCc2ccc(N)cc2C1 62702394 169157125 /nfs/dbraw/zinc/15/71/25/169157125.db2.gz LRIYPWGMOVKQMY-UHFFFAOYSA-N 0 0 191.234 0.706 40 0 ACABRN [NH3+]C[C@H]1C[C@@]1(C(=O)[O-])C(F)(F)F 57218883 169216863 /nfs/dbraw/zinc/21/68/63/169216863.db2.gz QOOLRFAADJQSLZ-NQXXGFSBSA-N 0 0 183.129 0.598 40 0 ACABRN NC(=O)N[C@H](CO)c1ccc(F)cc1 336391382 169157819 /nfs/dbraw/zinc/15/78/19/169157819.db2.gz JJWVICMWXWEBED-MRVPVSSYSA-N 0 0 198.197 0.527 40 0 ACABRN NC(=O)N[C@@H](CO)c1cccc(F)c1 336625175 169157923 /nfs/dbraw/zinc/15/79/23/169157923.db2.gz IICXRHAHROUADX-QMMMGPOBSA-N 0 0 198.197 0.527 40 0 ACABRN NC(=O)NCC(=O)Nc1ccccc1 1638358 169158015 /nfs/dbraw/zinc/15/80/15/169158015.db2.gz VQRFLAGOGOYOAB-UHFFFAOYSA-N 0 0 193.206 0.293 40 0 ACABRN NC(=O)N[C@H](CO)c1cccc(F)c1 336625174 169158314 /nfs/dbraw/zinc/15/83/14/169158314.db2.gz IICXRHAHROUADX-MRVPVSSYSA-N 0 0 198.197 0.527 40 0 ACABRN NC(=O)N[C@@H](CO)c1ccc(F)cc1 336391383 169158489 /nfs/dbraw/zinc/15/84/89/169158489.db2.gz JJWVICMWXWEBED-QMMMGPOBSA-N 0 0 198.197 0.527 40 0 ACABRN NC(=O)NC(=O)c1ccco1 1591989 169158664 /nfs/dbraw/zinc/15/86/64/169158664.db2.gz QSDKVRKKTVEOKO-UHFFFAOYSA-N 0 0 154.125 0.088 40 0 ACABRN NC(=O)NOCc1cscn1 1705603 169158668 /nfs/dbraw/zinc/15/86/68/169158668.db2.gz WYMYWRRJBGGVLG-UHFFFAOYSA-N 0 0 173.197 0.243 40 0 ACABRN NC(=O)NC1(CO)CCCCC1 1672568 169158722 /nfs/dbraw/zinc/15/87/22/169158722.db2.gz FPKFKBVQYAJWIG-UHFFFAOYSA-N 0 0 172.228 0.350 40 0 ACABRN NC(=O)S[C@H]1C=CS(=O)(=O)C1 12175999 169158919 /nfs/dbraw/zinc/15/89/19/169158919.db2.gz QLHFNXSANWYYTM-BYPYZUCNSA-N 0 0 193.249 0.109 40 0 ACABRN NC(=O)[C@@H](N)c1ccc(F)c(F)c1 37870602 169159068 /nfs/dbraw/zinc/15/90/68/169159068.db2.gz ULJCDUWMXXMGOA-ZETCQYMHSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)[C@@H](O)C1CCCCC1 2042525 169159118 /nfs/dbraw/zinc/15/91/18/169159118.db2.gz MWYCEGYVPYAVBR-ZETCQYMHSA-N 0 0 157.213 0.413 40 0 ACABRN NC(=O)Nc1cc(=O)[nH]c(=S)[nH]1 17287901 169159136 /nfs/dbraw/zinc/15/91/36/169159136.db2.gz FXEVPWHVNOZFHA-UHFFFAOYSA-N 0 0 186.196 0.335 40 0 ACABRN NC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2 1668089 169159142 /nfs/dbraw/zinc/15/91/42/169159142.db2.gz XUFVQYYHZUXUKV-VQVTYTSYSA-N 0 0 154.213 0.843 40 0 ACABRN NC(=O)Oc1cccc(OC(N)=O)c1 1761347 169159195 /nfs/dbraw/zinc/15/91/95/169159195.db2.gz LGTAQQIPYHCXID-UHFFFAOYSA-N 0 0 196.162 0.602 40 0 ACABRN NC(=O)[C@@H](N)[C@@H](F)c1ccccc1 1589463 169159241 /nfs/dbraw/zinc/15/92/41/169159241.db2.gz BSQAAMJFMNZUMZ-YUMQZZPRSA-N 0 0 182.198 0.510 40 0 ACABRN NC(=O)[C@@H](N)c1c(F)cccc1F 37460174 169159305 /nfs/dbraw/zinc/15/93/05/169159305.db2.gz WDXYXEUSVDBSKH-ZETCQYMHSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)Nc1nccs1 22164117 169159334 /nfs/dbraw/zinc/15/93/34/169159334.db2.gz YTQDJZOARIHJGS-UHFFFAOYSA-N 0 0 143.171 0.634 40 0 ACABRN NC(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 4945811 169159400 /nfs/dbraw/zinc/15/94/00/169159400.db2.gz XUFVQYYHZUXUKV-XVMARJQXSA-N 0 0 154.213 0.843 40 0 ACABRN NC(=O)Nc1ccncc1 13538948 169159450 /nfs/dbraw/zinc/15/94/50/169159450.db2.gz ICJVRPQWEPOSOL-UHFFFAOYSA-N 0 0 137.142 0.572 40 0 in-vitro ACABRN NC(=O)[C@@H](N)c1cccs1 48701883 169159515 /nfs/dbraw/zinc/15/95/15/169159515.db2.gz CLGOOMFGIZCGTC-YFKPBYRVSA-N 0 0 156.210 0.233 40 0 ACABRN NC(=O)S[C@@H]1C=CS(=O)(=O)C1 12176001 169159572 /nfs/dbraw/zinc/15/95/72/169159572.db2.gz QLHFNXSANWYYTM-SCSAIBSYSA-N 0 0 193.249 0.109 40 0 ACABRN NC(=O)[C@@H](N)[C@H](F)c1ccccc1 1589464 169159702 /nfs/dbraw/zinc/15/97/02/169159702.db2.gz BSQAAMJFMNZUMZ-SFYZADRCSA-N 0 0 182.198 0.510 40 0 ACABRN NC(=O)[C@@H](N)c1cccc(F)c1 37460164 169159779 /nfs/dbraw/zinc/15/97/79/169159779.db2.gz GHODXRVUQXBHRM-ZETCQYMHSA-N 0 0 168.171 0.311 40 0 ACABRN NC(=O)[C@@H](N)c1ccc(F)cc1F 37870618 169159849 /nfs/dbraw/zinc/15/98/49/169159849.db2.gz PYHYYQWLXJQIOZ-ZETCQYMHSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)Nc1ccc(NC(N)=O)cc1 3187031 169160254 /nfs/dbraw/zinc/16/02/54/169160254.db2.gz DPRNGQDPBFKLCK-UHFFFAOYSA-N 0 0 194.194 0.668 40 0 ACABRN NC(=O)[C@@H]1CCO[C@H]1C(F)F 225755234 169160620 /nfs/dbraw/zinc/16/06/20/169160620.db2.gz YCDOLUCSKSODAN-QWWZWVQMSA-N 0 0 165.139 0.142 40 0 ACABRN NC(=O)[C@@H]1Cc2ccccc2NC1=O 218700801 169160709 /nfs/dbraw/zinc/16/07/09/169160709.db2.gz IFLILSGKLSCQPP-ZETCQYMHSA-N 0 0 190.202 0.283 40 0 ACABRN NC(=O)[C@@H](O)c1ccc(Cl)cc1 1620940 169160719 /nfs/dbraw/zinc/16/07/19/169160719.db2.gz LDVLVMRFNCMVLS-ZETCQYMHSA-N 0 0 185.610 0.859 40 0 ACABRN NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 21351189 169160725 /nfs/dbraw/zinc/16/07/25/169160725.db2.gz RAVIVYHUYHDADD-SSDOTTSWSA-N 0 0 196.250 0.263 40 0 ACABRN NC(=O)[C@@H]1CN1Cc1ccccc1 2048686 169160728 /nfs/dbraw/zinc/16/07/28/169160728.db2.gz OBOFDUNTFQIVGD-QHGLUPRGSA-N 0 0 176.219 0.356 40 0 ACABRN NC(=O)[C@@H]1CN1C1CCCCC1 2042511 169160863 /nfs/dbraw/zinc/16/08/63/169160863.db2.gz SDGJMRVBFHZXAH-YMNIQAILSA-N 0 0 168.240 0.489 40 0 ACABRN NC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@H]21 1701120 169160916 /nfs/dbraw/zinc/16/09/16/169160916.db2.gz VNELTPNAGLOGGS-DSYKOEDSSA-N 0 0 183.207 0.204 40 0 ACABRN NC(=O)[C@@H]1CCO[C@@H]1C(F)F 225755190 169161039 /nfs/dbraw/zinc/16/10/39/169161039.db2.gz YCDOLUCSKSODAN-DMTCNVIQSA-N 0 0 165.139 0.142 40 0 ACABRN NC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21 4990954 169161065 /nfs/dbraw/zinc/16/10/65/169161065.db2.gz VNELTPNAGLOGGS-FSDSQADBSA-N 0 0 183.207 0.204 40 0 ACABRN NC(=O)[C@@H]1C=CCC1 5217616 169161224 /nfs/dbraw/zinc/16/12/24/169161224.db2.gz PGPGBZHKWQKWQO-RXMQYKEDSA-N 0 0 111.144 0.438 40 0 ACABRN NC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21 4990957 169161401 /nfs/dbraw/zinc/16/14/01/169161401.db2.gz VNELTPNAGLOGGS-LYFYHCNISA-N 0 0 183.207 0.204 40 0 ACABRN NC(=O)[C@@H]1CCCC[C@H]1O 1081407 169161477 /nfs/dbraw/zinc/16/14/77/169161477.db2.gz ZYAHCVLOLCHGMC-PHDIDXHHSA-N 0 0 143.186 0.023 40 0 ACABRN NC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21 4990955 169161510 /nfs/dbraw/zinc/16/15/10/169161510.db2.gz VNELTPNAGLOGGS-RRKCRQDMSA-N 0 0 183.207 0.204 40 0 ACABRN NC(=O)[C@@H](O)c1c[nH]c2ccccc12 16929987 169161537 /nfs/dbraw/zinc/16/15/37/169161537.db2.gz ZUIWKPOKYDLMIX-VIFPVBQESA-N 0 0 190.202 0.687 40 0 ACABRN NC(=O)[C@H]1CC[C@@H](O)CC1 104635640 169161764 /nfs/dbraw/zinc/16/17/64/169161764.db2.gz UCUHQXIAXJMZRI-IZLXSQMJSA-N 0 0 143.186 0.023 40 0 ACABRN NC(=O)[C@@](F)(Cl)C(F)(F)F 16159132 169162038 /nfs/dbraw/zinc/16/20/38/169162038.db2.gz UMFJSFJYSGJYFW-REOHCLBHSA-N 0 0 179.500 0.939 40 0 ACABRN NC(=O)[C@H](N)c1cccs1 48701884 169162128 /nfs/dbraw/zinc/16/21/28/169162128.db2.gz CLGOOMFGIZCGTC-RXMQYKEDSA-N 0 0 156.210 0.233 40 0 ACABRN NC(=O)[C@H]1C=CCC1 1732795 169162172 /nfs/dbraw/zinc/16/21/72/169162172.db2.gz PGPGBZHKWQKWQO-YFKPBYRVSA-N 0 0 111.144 0.438 40 0 ACABRN NC(=O)[C@H](N)c1c(F)cccc1F 37460175 169162176 /nfs/dbraw/zinc/16/21/76/169162176.db2.gz WDXYXEUSVDBSKH-SSDOTTSWSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)[C@H](N)[C@@H](F)c1ccccc1 1589465 169162268 /nfs/dbraw/zinc/16/22/68/169162268.db2.gz BSQAAMJFMNZUMZ-JGVFFNPUSA-N 0 0 182.198 0.510 40 0 ACABRN NC(=O)[C@H](N)c1ccc(F)c(F)c1 37870603 169162373 /nfs/dbraw/zinc/16/23/73/169162373.db2.gz ULJCDUWMXXMGOA-SSDOTTSWSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)[C@@H]1[C@H]2CC[C@@H]1C(=O)C2 39064898 169162399 /nfs/dbraw/zinc/16/23/99/169162399.db2.gz WIDBCEHXNVPFNW-HBPOCXIASA-N 0 0 153.181 0.087 40 0 ACABRN NC(=O)[C@H](O)c1ccc(Cl)cc1 2017272 169162420 /nfs/dbraw/zinc/16/24/20/169162420.db2.gz LDVLVMRFNCMVLS-SSDOTTSWSA-N 0 0 185.610 0.859 40 0 ACABRN NC(=O)[C@H](N)[C@H](F)c1ccccc1 1589466 169162453 /nfs/dbraw/zinc/16/24/53/169162453.db2.gz BSQAAMJFMNZUMZ-HTQZYQBOSA-N 0 0 182.198 0.510 40 0 ACABRN NC(=O)[C@H]1CCCC[C@@H]1CO 34234396 169162491 /nfs/dbraw/zinc/16/24/91/169162491.db2.gz OEVOZNQMEGBPOA-RQJHMYQMSA-N 0 0 157.213 0.270 40 0 ACABRN NC(=O)[C@H]1CCO[C@H]1C(F)F 225755258 169162645 /nfs/dbraw/zinc/16/26/45/169162645.db2.gz YCDOLUCSKSODAN-IUYQGCFVSA-N 0 0 165.139 0.142 40 0 ACABRN NC(=O)[C@H](N)c1cccc(F)c1 37460165 169162703 /nfs/dbraw/zinc/16/27/03/169162703.db2.gz GHODXRVUQXBHRM-SSDOTTSWSA-N 0 0 168.171 0.311 40 0 ACABRN NC(=O)[C@H](O)c1c[nH]c2ccccc12 1716914 169162767 /nfs/dbraw/zinc/16/27/67/169162767.db2.gz ZUIWKPOKYDLMIX-SECBINFHSA-N 0 0 190.202 0.687 40 0 ACABRN NC(=O)[C@H](N)c1ccc(F)cc1F 37870619 169162873 /nfs/dbraw/zinc/16/28/73/169162873.db2.gz PYHYYQWLXJQIOZ-SSDOTTSWSA-N 0 0 186.161 0.450 40 0 ACABRN NC(=O)[C@H]1CCO[C@@H]1C(F)F 225755213 169163085 /nfs/dbraw/zinc/16/30/85/169163085.db2.gz YCDOLUCSKSODAN-IMJSIDKUSA-N 0 0 165.139 0.142 40 0 ACABRN NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 21351181 169163155 /nfs/dbraw/zinc/16/31/55/169163155.db2.gz RAVIVYHUYHDADD-ZETCQYMHSA-N 0 0 196.250 0.263 40 0 ACABRN NC(=O)[C@H](O)C1CCCCC1 1671210 169163197 /nfs/dbraw/zinc/16/31/97/169163197.db2.gz MWYCEGYVPYAVBR-SSDOTTSWSA-N 0 0 157.213 0.413 40 0 ACABRN NC(=O)[C@@]12CC=C[C@@H](CCC1)C2=O 1709083 169163247 /nfs/dbraw/zinc/16/32/47/169163247.db2.gz PBXQOCQDNXTTQE-XVKPBYJWSA-N 0 0 179.219 0.787 40 0 ACABRN NC(=O)[C@H]1C[C@@H]1c1ccncc1 39065659 169163404 /nfs/dbraw/zinc/16/34/04/169163404.db2.gz YSJLPGPHADQCRP-SFYZADRCSA-N 0 0 162.192 0.670 40 0 ACABRN NC(=O)c1c(N)cc(F)cc1F 95930669 169163538 /nfs/dbraw/zinc/16/35/38/169163538.db2.gz DQQQRPHXKFTQOB-UHFFFAOYSA-N 0 0 172.134 0.646 40 0 ACABRN NC(=O)[C@H]1Cc2ccccc2NC1=O 218700892 169163622 /nfs/dbraw/zinc/16/36/22/169163622.db2.gz IFLILSGKLSCQPP-SSDOTTSWSA-N 0 0 190.202 0.283 40 0 ACABRN NC(=O)[C@H]1C[C@H]1c1ccncc1 39065658 169163635 /nfs/dbraw/zinc/16/36/35/169163635.db2.gz YSJLPGPHADQCRP-YUMQZZPRSA-N 0 0 162.192 0.670 40 0 ACABRN NC(=O)[C@](F)(Cl)C(F)(F)F 16159134 169163724 /nfs/dbraw/zinc/16/37/24/169163724.db2.gz UMFJSFJYSGJYFW-UWTATZPHSA-N 0 0 179.500 0.939 40 0 ACABRN NC(=O)[C@H]1Cc2ccccc2CO1 96102795 169163730 /nfs/dbraw/zinc/16/37/30/169163730.db2.gz OWSXFDAVKFWNIJ-SECBINFHSA-N 0 0 177.203 0.613 40 0 ACABRN NC(=O)c1c(C2CC2)c[nH]c1N 257198166 169163784 /nfs/dbraw/zinc/16/37/84/169163784.db2.gz VEFKZEVUQWPEEP-UHFFFAOYSA-N 0 0 165.196 0.573 40 0 ACABRN NC(=O)[C@H]1[C@H]2CC[C@@H]1C(=O)C2 39064899 169163804 /nfs/dbraw/zinc/16/38/04/169163804.db2.gz WIDBCEHXNVPFNW-BFHQHQDPSA-N 0 0 153.181 0.087 40 0 ACABRN NC(=O)c1cc(-c2cccnc2)n[nH]1 20479445 169163867 /nfs/dbraw/zinc/16/38/67/169163867.db2.gz MSLYJWXUPOESJB-UHFFFAOYSA-N 0 0 188.190 0.571 40 0 in-vitro ACABRN NC(=O)[C@H]1C[C@@H]2CC[C@H]1C2 1598147 169163962 /nfs/dbraw/zinc/16/39/62/169163962.db2.gz SLOPJPLJISGXPG-VQVTYTSYSA-N 0 0 139.198 0.908 40 0 ACABRN NC(=O)[C@H]1CN1C1CCCCC1 1671322 169164181 /nfs/dbraw/zinc/16/41/81/169164181.db2.gz SDGJMRVBFHZXAH-RZZZFEHKSA-N 0 0 168.240 0.489 40 0 ACABRN NC(=O)[C@]12CC=C[C@H](CCC1)C2=O 1709084 169164365 /nfs/dbraw/zinc/16/43/65/169164365.db2.gz PBXQOCQDNXTTQE-GMSGAONNSA-N 0 0 179.219 0.787 40 0 ACABRN NC(=O)[C@H]1CN1Cc1ccccc1 1646341 169164468 /nfs/dbraw/zinc/16/44/68/169164468.db2.gz OBOFDUNTFQIVGD-PKEIRNPWSA-N 0 0 176.219 0.356 40 0 ACABRN NC(=O)c1c(F)ccnc1Cl 211501518 169164542 /nfs/dbraw/zinc/16/45/42/169164542.db2.gz ZVYMZXFIPVHMHK-UHFFFAOYSA-N 0 0 174.562 0.973 40 0 ACABRN NC(=O)c1c(F)c(N)nc(F)c1F 2524979 169164550 /nfs/dbraw/zinc/16/45/50/169164550.db2.gz QPNDGATZXOVQDL-UHFFFAOYSA-N 0 0 191.112 0.180 40 0 ACABRN NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 1598148 169164553 /nfs/dbraw/zinc/16/45/53/169164553.db2.gz SLOPJPLJISGXPG-XVMARJQXSA-N 0 0 139.198 0.908 40 0 ACABRN NC(=O)c1cc(-c2cccnc2)no1 266280 169164569 /nfs/dbraw/zinc/16/45/69/169164569.db2.gz YXEDYPCDYBFRLT-UHFFFAOYSA-N 0 0 189.174 0.836 40 0 ACABRN NC(=O)c1cc(C2CCC2)n[nH]1 242538965 169164826 /nfs/dbraw/zinc/16/48/26/169164826.db2.gz JJZOGKDLIFGMHE-UHFFFAOYSA-N 0 0 165.196 0.776 40 0 ACABRN NC(=O)c1ccc(=S)[nH]c1 1697331 169165207 /nfs/dbraw/zinc/16/52/07/169165207.db2.gz PWSJCBQLHHENIG-UHFFFAOYSA-N 0 0 154.194 0.469 40 0 ACABRN NC(=O)c1sc2nnccc2c1N 3847009 169165719 /nfs/dbraw/zinc/16/57/19/169165719.db2.gz FDZZBIMAFOTVMT-UHFFFAOYSA-N 0 0 194.219 0.372 40 0 ACABRN NC(=O)n1cccc1 1674962 169165748 /nfs/dbraw/zinc/16/57/48/169165748.db2.gz LDNSHTVNGGHGQJ-UHFFFAOYSA-N 0 0 110.116 0.415 40 0 ACABRN NC(=S)c1cc2ccccn2n1 2527292 169166171 /nfs/dbraw/zinc/16/61/71/169166171.db2.gz LCEBCBUBVSMFKU-UHFFFAOYSA-N 0 0 177.232 0.969 40 0 ACABRN NC(=S)Nc1cc[nH]n1 6953622 169166184 /nfs/dbraw/zinc/16/61/84/169166184.db2.gz WNAOBNBWVHDICC-UHFFFAOYSA-N 0 0 142.187 0.065 40 0 ACABRN NC(=S)NNc1cccnc1 1769127 169166291 /nfs/dbraw/zinc/16/62/91/169166291.db2.gz XGFCHSKKTOWRCB-UHFFFAOYSA-N 0 0 168.225 0.242 40 0 ACABRN NC(=S)NN=c1cccc[nH]1 13281580 169166406 /nfs/dbraw/zinc/16/64/06/169166406.db2.gz GWXJJPUVJRAAPC-UHFFFAOYSA-N 0 0 168.225 0.242 40 0 ACABRN NC(=S)NNc1ccc(O)cc1 1657381 169166440 /nfs/dbraw/zinc/16/64/40/169166440.db2.gz VGMRXROBQKFKHL-UHFFFAOYSA-N 0 0 183.236 0.552 40 0 ACABRN NC(=S)NN1CCCCC1 16124475 169166510 /nfs/dbraw/zinc/16/65/10/169166510.db2.gz AGXIQMNTYTZQLU-UHFFFAOYSA-N 0 0 159.258 0.221 40 0 ACABRN NC(=S)Nc1ncccc1O 6756455 169166748 /nfs/dbraw/zinc/16/67/48/169166748.db2.gz ZQGWLTCIEXUCJU-UHFFFAOYSA-N 0 0 169.209 0.443 40 0 ACABRN [NH3+]C1(C2(C(=O)[O-])CC2)CC1 82410086 169169464 /nfs/dbraw/zinc/16/94/64/169169464.db2.gz FKDMJQJPCBYKSU-UHFFFAOYSA-N 0 0 141.170 0.343 40 0 ACABRN [NH3+]C1(C(=O)[O-])CC2(CC2)C1 104588542 169169527 /nfs/dbraw/zinc/16/95/27/169169527.db2.gz FBVUPDDWFXPCTI-UHFFFAOYSA-N 0 0 141.170 0.343 40 0 ACABRN Nc1n[nH]c2cccc(F)c12 100042876 169170678 /nfs/dbraw/zinc/17/06/78/169170678.db2.gz KHBNMZVBAARWRK-LURJTMIESA-N 0 0 151.144 0.753 40 0 in-vitro ACABRN Nc1n[nH]c2cccc(F)c12 100042873 169171068 /nfs/dbraw/zinc/17/10/68/169171068.db2.gz KHBNMZVBAARWRK-ZCFIWIBFSA-N 0 0 151.144 0.753 40 0 in-vitro ACABRN [NH3+]C1CCC([P@@](=O)([O-])O)CC1 31689064 169171877 /nfs/dbraw/zinc/17/18/77/169171877.db2.gz ATDOVLWYNBAMGA-UHFFFAOYSA-N 0 0 179.156 0.434 40 0 ACABRN [NH3+]C1CCC(CC(=O)[O-])CC1 1716235 169172180 /nfs/dbraw/zinc/17/21/80/169172180.db2.gz XVDSFSRMHSDHGJ-UHFFFAOYSA-N 0 0 157.213 0.979 40 0 ACABRN [NH3+]C1CCC(F)(C(=O)[O-])CC1 88613797 169172885 /nfs/dbraw/zinc/17/28/85/169172885.db2.gz VXFWYRVVJRNVNW-UHFFFAOYSA-N 0 0 161.176 0.681 40 0 ACABRN NCC(=O)c1ccnc(Cl)c1 83271570 169176311 /nfs/dbraw/zinc/17/63/11/169176311.db2.gz FWJRHGSZFPJUTK-UHFFFAOYSA-N 0 0 170.599 0.876 40 0 ACABRN NCC(=O)c1ccc2c(c1)OCO2 58114580 169176948 /nfs/dbraw/zinc/17/69/48/169176948.db2.gz JERKFMHQQAOPMW-UHFFFAOYSA-N 0 0 179.175 0.557 40 0 ACABRN NCC(=O)c1ccc[nH]1 37624343 169177354 /nfs/dbraw/zinc/17/73/54/169177354.db2.gz LLELYGIIKARBLO-UHFFFAOYSA-N 0 0 124.143 0.156 40 0 ACABRN NCC(=O)c1ccc2[nH]c(=O)oc2c1 49806801 169177365 /nfs/dbraw/zinc/17/73/65/169177365.db2.gz AMJVTWRLIMEEPG-UHFFFAOYSA-N 0 0 192.174 0.263 40 0 ACABRN [NH3+]CCC/C=C/C(=O)[O-] 77271185 169178587 /nfs/dbraw/zinc/17/85/87/169178587.db2.gz SNACICYKKILLEK-DUXPYHPUSA-N 0 0 129.159 0.366 40 0 in-vitro ACABRN [NH3+]CCCC(=S)[S-] 31439296 169179956 /nfs/dbraw/zinc/17/99/56/169179956.db2.gz PCKJMNJMCGLUNH-UHFFFAOYSA-N 0 0 135.257 0.983 40 0 ACABRN [NH3+]CCCCCCNC(=O)[O-] 31357026 169181262 /nfs/dbraw/zinc/18/12/62/169181262.db2.gz HDIHOAXFFROQHR-UHFFFAOYSA-N 0 0 160.217 0.773 40 0 in-vitro ACABRN [NH3+]CCCNc1ncccc1C(=O)[O-] 6732127 169183192 /nfs/dbraw/zinc/18/31/92/169183192.db2.gz HTITYDAUGKFYIG-UHFFFAOYSA-N 0 0 195.222 0.541 40 0 ACABRN [NH3+]CCC[N-]C(=O)C(F)(F)F 62810276 169184087 /nfs/dbraw/zinc/18/40/87/169184087.db2.gz BRIDGNCRQRZYHZ-UHFFFAOYSA-N 0 0 170.134 0.014 40 0 in-vitro ACABRN [NH3+]CCNc1ccccc1C(=O)[O-] 1702158 169190256 /nfs/dbraw/zinc/19/02/56/169190256.db2.gz HURDEDXDUKZIPA-UHFFFAOYSA-N 0 0 180.207 0.755 40 0 ACABRN Nc1cccc(C(=O)[O-])c1NCC[NH3+] 12356942 169191070 /nfs/dbraw/zinc/19/10/70/169191070.db2.gz SWSKNWWEQFLJIL-UHFFFAOYSA-N 0 0 195.222 0.338 40 0 ACABRN [NH3+]CCO[C@@H](C(=O)[O-])c1ccccc1 72417734 169191675 /nfs/dbraw/zinc/19/16/75/169191675.db2.gz XWTFTXOZJDAXRO-SECBINFHSA-N 0 0 195.218 0.788 40 0 ACABRN [NH3+]CCO[C@H](C(=O)[O-])c1ccccc1 72417733 169192065 /nfs/dbraw/zinc/19/20/65/169192065.db2.gz XWTFTXOZJDAXRO-VIFPVBQESA-N 0 0 195.218 0.788 40 0 ACABRN [NH3+]CCOc1ccc(C(=O)[O-])cn1 85391651 169192371 /nfs/dbraw/zinc/19/23/71/169192371.db2.gz CFXQQHVJGLNWBY-UHFFFAOYSA-N 0 0 182.179 0.117 40 0 ACABRN [NH3+]CC[P@](=O)([O-])c1ccccc1 31719915 169196181 /nfs/dbraw/zinc/19/61/81/169196181.db2.gz LOGDWFQPIWPPMI-UHFFFAOYSA-N 0 0 185.163 0.541 40 0 ACABRN [NH3+]CCc1cc(C(=O)[O-])co1 217703519 169196397 /nfs/dbraw/zinc/19/63/97/169196397.db2.gz JJGJCNAFAQMCQR-UHFFFAOYSA-N 0 0 155.153 0.479 40 0 ACABRN [NH3+]CCc1c[nH]c(=S)[nH]1 1698301 169196484 /nfs/dbraw/zinc/19/64/84/169196484.db2.gz SFZYNXNLAHPVSL-UHFFFAOYSA-N 0 0 143.215 0.200 40 0 ACABRN [NH3+]C[C@@H](CC1CCOCC1)C(=O)[O-] 52175735 169201147 /nfs/dbraw/zinc/20/11/47/169201147.db2.gz MFSGRTBIYFKOKF-MRVPVSSYSA-N 0 0 187.239 0.463 40 0 ACABRN [NH3+]C[C@@H](C(=O)[O-])C1CCC1 76575873 169201317 /nfs/dbraw/zinc/20/13/17/169201317.db2.gz OBOXWJPGIYSPDW-ZCFIWIBFSA-N 0 0 143.186 0.446 40 0 ACABRN [NH3+]C[C@@H](CC(=O)[O-])c1ccco1 13823753 169201705 /nfs/dbraw/zinc/20/17/05/169201705.db2.gz PNVONHQAGBQVCW-ZCFIWIBFSA-N 0 0 169.180 0.797 40 0 ACABRN [NH3+]C[C@@H](C(=O)[O-])c1ccccc1F 44196514 169201855 /nfs/dbraw/zinc/20/18/55/169201855.db2.gz WGELWTWHDRIGOT-SSDOTTSWSA-N 0 0 183.182 0.953 40 0 ACABRN [NH3+]C[C@@H](C(=O)[O-])c1cccs1 44196394 169202134 /nfs/dbraw/zinc/20/21/34/169202134.db2.gz PVIPINTXOJRWLG-RXMQYKEDSA-N 0 0 171.221 0.875 40 0 ACABRN [NH3+]C[C@@H](O)c1cc(F)ccc1F 37115651 169204944 /nfs/dbraw/zinc/20/49/44/169204944.db2.gz UDCMGTBJSZKHID-MRVPVSSYSA-N 0 0 173.162 0.957 40 0 ACABRN [NH3+]C[C@@H]1C[C@@]1(C(=O)[O-])C(F)(F)F 57218884 169210524 /nfs/dbraw/zinc/21/05/24/169210524.db2.gz QOOLRFAADJQSLZ-WVZVXSGGSA-N 0 0 183.129 0.598 40 0 ACABRN [NH3+]C[C@@H]1C[C@]1(C(=O)[O-])C(F)(F)F 57218882 169210791 /nfs/dbraw/zinc/21/07/91/169210791.db2.gz QOOLRFAADJQSLZ-UCORVYFPSA-N 0 0 183.129 0.598 40 0 ACABRN [NH3+]C[C@H](C(=O)[O-])C1CCC1 76575877 169211641 /nfs/dbraw/zinc/21/16/41/169211641.db2.gz OBOXWJPGIYSPDW-LURJTMIESA-N 0 0 143.186 0.446 40 0 ACABRN [NH3+]C[C@H](CC(=O)[O-])c1ccco1 13823755 169211697 /nfs/dbraw/zinc/21/16/97/169211697.db2.gz PNVONHQAGBQVCW-LURJTMIESA-N 0 0 169.180 0.797 40 0 ACABRN [NH3+]C[C@H](CC1CCOCC1)C(=O)[O-] 52175733 169211895 /nfs/dbraw/zinc/21/18/95/169211895.db2.gz MFSGRTBIYFKOKF-QMMMGPOBSA-N 0 0 187.239 0.463 40 0 ACABRN [NH3+]C[C@H](C(=O)[O-])c1ccccc1F 44196518 169212049 /nfs/dbraw/zinc/21/20/49/169212049.db2.gz WGELWTWHDRIGOT-ZETCQYMHSA-N 0 0 183.182 0.953 40 0 ACABRN [NH3+]Cc1c([O-])[nH]c(=O)c2c1CCCC2 72226590 169218467 /nfs/dbraw/zinc/21/84/67/169218467.db2.gz IUWQJSYLSORMPA-UHFFFAOYSA-N 0 0 194.234 0.418 40 0 ACABRN [NH3+]Cc1c([O-])c2ccc[nH]c-2nc1=O 33693598 169218496 /nfs/dbraw/zinc/21/84/96/169218496.db2.gz SDODMIJECQVYQO-UHFFFAOYSA-N 0 0 191.190 0.087 40 0 ACABRN [NH3+]Cc1ccc(C(=O)[O-])cc1F 44250039 169222406 /nfs/dbraw/zinc/22/24/06/169222406.db2.gz DNLOESNUVYZAPR-UHFFFAOYSA-N 0 0 169.155 0.983 40 0 ACABRN [NH3+]Cc1ccc(O)c(CC(=O)[O-])c1 144590353 169223276 /nfs/dbraw/zinc/22/32/76/169223276.db2.gz SIKSHTCAMZKGJQ-UHFFFAOYSA-N 0 0 181.191 0.478 40 0 ACABRN [NH3+]Cc1ccn2ncc(C(=O)[O-])c2c1 82889105 169225515 /nfs/dbraw/zinc/22/55/15/169225515.db2.gz KALHKFPPRPBPNW-UHFFFAOYSA-N 0 0 191.190 0.491 40 0 ACABRN NCc1nc2ccc(N)cc2o1 75844957 169229370 /nfs/dbraw/zinc/22/93/70/169229370.db2.gz IXZMPAVGNGTXEZ-UHFFFAOYSA-N 0 0 163.180 0.869 40 0 ACABRN NCc1nc2ccncc2o1 82408668 169230288 /nfs/dbraw/zinc/23/02/88/169230288.db2.gz OCHRBUMCEQTZSN-UHFFFAOYSA-N 0 0 149.153 0.682 40 0 ACABRN NCc1nc2cccnc2o1 71485436 169230508 /nfs/dbraw/zinc/23/05/08/169230508.db2.gz PCUBSLUYJWWHGH-UHFFFAOYSA-N 0 0 149.153 0.682 40 0 ACABRN NCc1nc2cnccc2o1 82840131 169230745 /nfs/dbraw/zinc/23/07/45/169230745.db2.gz PCWWGHJKLXHBKR-UHFFFAOYSA-N 0 0 149.153 0.682 40 0 ACABRN NCc1nc2cncnc2o1 84252287 169231919 /nfs/dbraw/zinc/23/19/19/169231919.db2.gz YJTICKAAEAADNR-UHFFFAOYSA-N 0 0 150.141 0.077 40 0 ACABRN NCc1noc(-c2ccccn2)n1 19682191 169233067 /nfs/dbraw/zinc/23/30/67/169233067.db2.gz AKZVPWSWCHSOIH-UHFFFAOYSA-N 0 0 176.179 0.590 40 0 ACABRN NN1CCO[C@@H](c2ccccc2)C1 19167678 169233504 /nfs/dbraw/zinc/23/35/04/169233504.db2.gz IKCWRYFGKAKWBM-SNVBAGLBSA-N 0 0 178.235 0.934 40 0 ACABRN NN1CCN(Cc2cccnc2)CC1 75442932 169233592 /nfs/dbraw/zinc/23/35/92/169233592.db2.gz LPSJELIEIGEVPH-UHFFFAOYSA-N 0 0 192.266 0.073 40 0 ACABRN NN1CCCC(F)(F)C1 79033401 169233801 /nfs/dbraw/zinc/23/38/01/169233801.db2.gz QIFZYYCRZCRTFA-UHFFFAOYSA-N 0 0 136.145 0.591 40 0 ACABRN NN1CCC[C@H](F)C1 79033391 169233812 /nfs/dbraw/zinc/23/38/12/169233812.db2.gz NITPPSSHSNSDOU-YFKPBYRVSA-N 0 0 118.155 0.294 40 0 ACABRN NN1CCO[C@H](c2ccccc2)C1 19167137 169233851 /nfs/dbraw/zinc/23/38/51/169233851.db2.gz IKCWRYFGKAKWBM-JTQLQIEISA-N 0 0 178.235 0.934 40 0 ACABRN NN1CCC(=O)Nc2ccccc21 5948498 169233968 /nfs/dbraw/zinc/23/39/68/169233968.db2.gz WCUJEIJYLUNNKS-UHFFFAOYSA-N 0 0 177.207 0.709 40 0 ACABRN NN1CCC(F)CC1 95935612 169234023 /nfs/dbraw/zinc/23/40/23/169234023.db2.gz JJLSOJXMRXGVOD-UHFFFAOYSA-N 0 0 118.155 0.294 40 0 ACABRN NN1CCC(F)(F)CC1 90612880 169234062 /nfs/dbraw/zinc/23/40/62/169234062.db2.gz ITVFCJREXKUDDU-UHFFFAOYSA-N 0 0 136.145 0.591 40 0 ACABRN NN1CCC[C@@H](F)C1 79033398 169234075 /nfs/dbraw/zinc/23/40/75/169234075.db2.gz NITPPSSHSNSDOU-RXMQYKEDSA-N 0 0 118.155 0.294 40 0 ACABRN NN1Cc2ccccc2CC1=O 3602110 169234210 /nfs/dbraw/zinc/23/42/10/169234210.db2.gz LQEZHGBVYXDFBJ-UHFFFAOYSA-N 0 0 162.192 0.445 40 0 ACABRN NNC1=Nc2ccccc2C1=O 5668451 169236502 /nfs/dbraw/zinc/23/65/02/169236502.db2.gz JJEWCHZOBMLTMC-UHFFFAOYSA-N 0 0 161.164 0.376 40 0 ACABRN NNCCc1ccccn1 19168741 169236545 /nfs/dbraw/zinc/23/65/45/169236545.db2.gz WWKALNAVPDQUTG-UHFFFAOYSA-N 0 0 137.186 0.087 40 0 ACABRN NNCCc1cccs1 19265147 169236597 /nfs/dbraw/zinc/23/65/97/169236597.db2.gz HSXPNHYBYAGGRG-UHFFFAOYSA-N 0 0 142.227 0.754 40 0 ACABRN NNCCc1cc(F)cc(F)c1 58518483 169236619 /nfs/dbraw/zinc/23/66/19/169236619.db2.gz MIAKWZMMXONFCA-UHFFFAOYSA-N 0 0 172.178 0.971 40 0 ACABRN NNCc1cccc(F)c1F 36888483 169236621 /nfs/dbraw/zinc/23/66/21/169236621.db2.gz YNOWKXTYDMQPLR-UHFFFAOYSA-N 0 0 158.151 0.928 40 0 ACABRN NNCc1cccc2c1OCO2 90613332 169236640 /nfs/dbraw/zinc/23/66/40/169236640.db2.gz XXZDEAWLCUEBEN-UHFFFAOYSA-N 0 0 166.180 0.379 40 0 ACABRN NNCc1ccc2c(c1)OCCO2 20429602 169236648 /nfs/dbraw/zinc/23/66/48/169236648.db2.gz OUJFGTIJJZPUCS-UHFFFAOYSA-N 0 0 180.207 0.421 40 0 ACABRN NNCc1ccc(O)cc1 19172835 169236655 /nfs/dbraw/zinc/23/66/55/169236655.db2.gz DFKKJQABUJCNLE-UHFFFAOYSA-N 0 0 138.170 0.356 40 0 ACABRN NNCc1cnn(-c2ccccc2)c1 20285767 169236690 /nfs/dbraw/zinc/23/66/90/169236690.db2.gz CDPJSSZUGYMYTC-UHFFFAOYSA-N 0 0 188.234 0.836 40 0 ACABRN NNC(=S)c1ccccc1O 104534259 169236697 /nfs/dbraw/zinc/23/66/97/169236697.db2.gz DYMRCANNPJLUJQ-UHFFFAOYSA-N 0 0 168.221 0.531 40 0 ACABRN NNCc1ccoc1 19275663 169236706 /nfs/dbraw/zinc/23/67/06/169236706.db2.gz XJYYDKZYOIPDII-UHFFFAOYSA-N 0 0 112.132 0.243 40 0 ACABRN NNC(=S)NNc1ccccc1 1555391 169236707 /nfs/dbraw/zinc/23/67/07/169236707.db2.gz SUSBRIALKDOCCS-UHFFFAOYSA-N 0 0 182.252 0.351 40 0 ACABRN NNC[C@H]1Cc2ccccc2O1 19272959 169236815 /nfs/dbraw/zinc/23/68/15/169236815.db2.gz OGHOJGHGIKGEPH-MRVPVSSYSA-N 0 0 164.208 0.453 40 0 ACABRN NNC[C@@H]1Cc2ccccc2O1 19272957 169236835 /nfs/dbraw/zinc/23/68/35/169236835.db2.gz OGHOJGHGIKGEPH-QMMMGPOBSA-N 0 0 164.208 0.453 40 0 ACABRN NNCCCc1cccnc1 75539288 169236871 /nfs/dbraw/zinc/23/68/71/169236871.db2.gz OQRVCPIUDQFFFY-UHFFFAOYSA-N 0 0 151.213 0.478 40 0 ACABRN NNCCc1ccc(F)cc1 19274091 169236901 /nfs/dbraw/zinc/23/69/01/169236901.db2.gz PZPIDYGFBLVMTA-UHFFFAOYSA-N 0 0 154.188 0.832 40 0 ACABRN NNC(=S)N[C@H]1C=CCCC1 5373764 169236912 /nfs/dbraw/zinc/23/69/12/169236912.db2.gz NYERIILAIOHSQK-LURJTMIESA-N 0 0 171.269 0.433 40 0 ACABRN NNC1CCC2(CC1)OCCO2 95080072 169236920 /nfs/dbraw/zinc/23/69/20/169236920.db2.gz QEPOUWFTAJMFDQ-UHFFFAOYSA-N 0 0 172.228 0.135 40 0 ACABRN NNCC(=O)COc1ccc(F)cc1 19172726 169236932 /nfs/dbraw/zinc/23/69/32/169236932.db2.gz LSVDEGSVPOZWMB-UHFFFAOYSA-N 0 0 198.197 0.237 40 0 ACABRN NNCCCc1ccncc1 83596872 169236935 /nfs/dbraw/zinc/23/69/35/169236935.db2.gz IPNAXBQBFHMJGS-UHFFFAOYSA-N 0 0 151.213 0.478 40 0 ACABRN NNC1CN(Cc2ccccc2)C1 85343213 169236960 /nfs/dbraw/zinc/23/69/60/169236960.db2.gz JZHLNSMKZZYNDM-UHFFFAOYSA-N 0 0 177.251 0.334 40 0 ACABRN NNC(=S)N[C@@H]1C=CCCC1 5373887 169236964 /nfs/dbraw/zinc/23/69/64/169236964.db2.gz NYERIILAIOHSQK-ZCFIWIBFSA-N 0 0 171.269 0.433 40 0 ACABRN NNCc1ccc2c(c1)OCCCO2 37675212 169237000 /nfs/dbraw/zinc/23/70/00/169237000.db2.gz OEDOMQAEZQMMRJ-UHFFFAOYSA-N 0 0 194.234 0.811 40 0 ACABRN NNCC1CC(F)C1 72208880 169237011 /nfs/dbraw/zinc/23/70/11/169237011.db2.gz JAIVSBFDMMKMIG-UHFFFAOYSA-N 0 0 118.155 0.198 40 0 ACABRN NNC(=S)Nc1ccc(O)cc1 8418958 169237042 /nfs/dbraw/zinc/23/70/42/169237042.db2.gz NKAJTGKICCOHQD-UHFFFAOYSA-N 0 0 183.236 0.552 40 0 ACABRN NNCc1nccn1C(F)F 20285765 169237063 /nfs/dbraw/zinc/23/70/63/169237063.db2.gz BGSVRLMAKZBQIM-UHFFFAOYSA-N 0 0 162.143 0.242 40 0 ACABRN NNCc1ccc(CO)cc1 39090953 169237066 /nfs/dbraw/zinc/23/70/66/169237066.db2.gz NIDUHRRYGGOSIS-UHFFFAOYSA-N 0 0 152.197 0.142 40 0 ACABRN NNCCCCc1ccccn1 19172753 169237073 /nfs/dbraw/zinc/23/70/73/169237073.db2.gz NNZJKEZVTQKEQS-UHFFFAOYSA-N 0 0 165.240 0.868 40 0 ACABRN NNCCc1cccnc1 63222137 169237084 /nfs/dbraw/zinc/23/70/84/169237084.db2.gz SDYSHKDMWRNQER-UHFFFAOYSA-N 0 0 137.186 0.087 40 0 ACABRN NNCCc1cccc(F)c1 19398558 169237120 /nfs/dbraw/zinc/23/71/20/169237120.db2.gz AQSMCGBZLIQROZ-UHFFFAOYSA-N 0 0 154.188 0.832 40 0 ACABRN N=NC1NCCN1Cc1ccccc1 159766 169237126 /nfs/dbraw/zinc/23/71/26/169237126.db2.gz OCYXMWOUUKDNKA-UHFFFAOYSA-N 0 0 190.250 0.322 40 0 ACABRN NNCCc1c[nH]nc1C(F)(F)F 257197530 169237147 /nfs/dbraw/zinc/23/71/47/169237147.db2.gz CBYGUOXRXWZPNF-UHFFFAOYSA-N 0 0 194.160 0.434 40 0 ACABRN NNCc1ccco1 19278843 169237148 /nfs/dbraw/zinc/23/71/48/169237148.db2.gz LPGSAKMKTGSLER-UHFFFAOYSA-N 0 0 112.132 0.243 40 0 ACABRN NNCCCc1ccccn1 83596869 169237161 /nfs/dbraw/zinc/23/71/61/169237161.db2.gz MPEFWJPOQVZPEM-UHFFFAOYSA-N 0 0 151.213 0.478 40 0 ACABRN NN[C@H]1CCCc2ncccc21 104565760 169237276 /nfs/dbraw/zinc/23/72/76/169237276.db2.gz BOONFLXOAARKKJ-VIFPVBQESA-N 0 0 163.224 0.922 40 0 ACABRN NNc1cc(=O)[nH]c2ncccc12 8672893 169237351 /nfs/dbraw/zinc/23/73/51/169237351.db2.gz QCMHRADDWLKWTK-UHFFFAOYSA-N 0 0 176.179 0.209 40 0 in-vitro ACABRN NNc1ccc(CO)cc1 901891 169237423 /nfs/dbraw/zinc/23/74/23/169237423.db2.gz BBJOGQWGYPHPCA-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 in-vitro ACABRN NN[C@H]1CCCc2cccnc21 104564585 169237440 /nfs/dbraw/zinc/23/74/40/169237440.db2.gz DWZZFZGWKBMQBB-QMMMGPOBSA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@H]1CCc2cc(O)ccc21 104558882 169237520 /nfs/dbraw/zinc/23/75/20/169237520.db2.gz GCJWCRLCUGOTAZ-VIFPVBQESA-N 0 0 164.208 0.843 40 0 ACABRN NN[C@H]1COc2cc(O)ccc21 19396611 169237548 /nfs/dbraw/zinc/23/75/48/169237548.db2.gz JTPBGFFQVGUICK-ZETCQYMHSA-N 0 0 166.180 0.289 40 0 ACABRN NN[C@@H]1CCc2cc(O)ccc21 104558888 169237552 /nfs/dbraw/zinc/23/75/52/169237552.db2.gz GCJWCRLCUGOTAZ-SECBINFHSA-N 0 0 164.208 0.843 40 0 ACABRN NN[C@H]1CCCc2cnccc21 104564602 169237567 /nfs/dbraw/zinc/23/75/67/169237567.db2.gz GJZVNYQFRDEVKV-VIFPVBQESA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@H]1CCCc2ccncc21 104564589 169237624 /nfs/dbraw/zinc/23/76/24/169237624.db2.gz XWVQAWDWSJZGMI-VIFPVBQESA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@@H]1CCCc2ncccc21 104565766 169237642 /nfs/dbraw/zinc/23/76/42/169237642.db2.gz BOONFLXOAARKKJ-SECBINFHSA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@@H]1CCCc2cnccc21 104564597 169237659 /nfs/dbraw/zinc/23/76/59/169237659.db2.gz GJZVNYQFRDEVKV-SECBINFHSA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@H]1COc2ccccc21 104562327 169237663 /nfs/dbraw/zinc/23/76/63/169237663.db2.gz JCYMXDQDBXINML-ZETCQYMHSA-N 0 0 150.181 0.583 40 0 ACABRN NNc1cc[n+]([O-])c2ccccc12 3180039 169237741 /nfs/dbraw/zinc/23/77/41/169237741.db2.gz BAPFHNHOCHZYGS-UHFFFAOYSA-N 0 0 175.191 0.759 40 0 ACABRN NN[C@H]1C[C@@H]2CC[C@H]1C2 19170062 169237835 /nfs/dbraw/zinc/23/78/35/169237835.db2.gz LVNOTBRXUIUZQB-VQVTYTSYSA-N 0 0 126.203 0.638 40 0 ACABRN NN[C@H]1CCOc2ccccc21 19402028 169237854 /nfs/dbraw/zinc/23/78/54/169237854.db2.gz GYCHIMDQSUSDIM-QMMMGPOBSA-N 0 0 164.208 0.974 40 0 ACABRN NN[C@@H]1CCCc2ccncc21 104564592 169237855 /nfs/dbraw/zinc/23/78/55/169237855.db2.gz XWVQAWDWSJZGMI-SECBINFHSA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@@H]1COc2cc(O)ccc21 19396609 169237880 /nfs/dbraw/zinc/23/78/80/169237880.db2.gz JTPBGFFQVGUICK-SSDOTTSWSA-N 0 0 166.180 0.289 40 0 ACABRN NN[C@@H]1CCCc2cccnc21 104564580 169238023 /nfs/dbraw/zinc/23/80/23/169238023.db2.gz DWZZFZGWKBMQBB-MRVPVSSYSA-N 0 0 163.224 0.922 40 0 ACABRN NN[C@H]1C[C@H]2CC[C@@H]1C2 19170066 169238032 /nfs/dbraw/zinc/23/80/32/169238032.db2.gz LVNOTBRXUIUZQB-XVMARJQXSA-N 0 0 126.203 0.638 40 0 ACABRN NNc1cc(F)cc(F)n1 21990761 169238053 /nfs/dbraw/zinc/23/80/53/169238053.db2.gz QAOLSEWSDLEITH-UHFFFAOYSA-N 0 0 145.112 0.645 40 0 ACABRN NN[C@@H]1CCOc2ccccc21 19402026 169238063 /nfs/dbraw/zinc/23/80/63/169238063.db2.gz GYCHIMDQSUSDIM-MRVPVSSYSA-N 0 0 164.208 0.974 40 0 ACABRN NN[C@@H]1COc2ccccc21 104562323 169238073 /nfs/dbraw/zinc/23/80/73/169238073.db2.gz JCYMXDQDBXINML-SSDOTTSWSA-N 0 0 150.181 0.583 40 0 ACABRN NNc1ccc(C(F)F)nn1 217642438 169238078 /nfs/dbraw/zinc/23/80/78/169238078.db2.gz GRHXFIHNLDSEOO-UHFFFAOYSA-N 0 0 160.127 0.700 40 0 ACABRN NNc1ccc2cn[nH]c2c1 89197317 169238165 /nfs/dbraw/zinc/23/81/65/169238165.db2.gz JEUOXVBPTOLXDQ-UHFFFAOYSA-N 0 0 148.169 0.849 40 0 in-vitro ACABRN NNc1ncc(C(F)(F)F)cn1 2243249 169238207 /nfs/dbraw/zinc/23/82/07/169238207.db2.gz FCEDZRGBKSZJOZ-UHFFFAOYSA-N 0 0 178.117 0.781 40 0 ACABRN NNc1cccc(O)c1 34276250 169238265 /nfs/dbraw/zinc/23/82/65/169238265.db2.gz GWQIHHJJAXBWAO-UHFFFAOYSA-N 0 0 124.143 0.678 40 0 in-vitro ACABRN NNc1ccccc1CO 104565631 169238291 /nfs/dbraw/zinc/23/82/91/169238291.db2.gz CIQVTGTYPWWZBD-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 ACABRN NNc1[nH]c(=O)nc2ccccc12 72236084 169238347 /nfs/dbraw/zinc/23/83/47/169238347.db2.gz GTRILPUYZFUVNY-UHFFFAOYSA-N 0 0 176.179 0.209 40 0 ACABRN NNc1ccccc1CCO 104567874 169238424 /nfs/dbraw/zinc/23/84/24/169238424.db2.gz JXJNHADVPQSCLY-UHFFFAOYSA-N 0 0 152.197 0.507 40 0 ACABRN NNc1nc(F)c(F)cc1F 90610054 169238575 /nfs/dbraw/zinc/23/85/75/169238575.db2.gz ATANSMRLEKOJCL-UHFFFAOYSA-N 0 0 163.102 0.785 40 0 ACABRN NNc1ccc2nccnc2c1 37898355 169238660 /nfs/dbraw/zinc/23/86/60/169238660.db2.gz UUILQGKAGPTADK-UHFFFAOYSA-N 0 0 160.180 0.915 40 0 ACABRN NNc1ccnc2n[nH]cc12 4771838 169238761 /nfs/dbraw/zinc/23/87/61/169238761.db2.gz RSYXRFWGQHXTOS-UHFFFAOYSA-N 0 0 149.157 0.244 40 0 ACABRN NN=c1[nH]c2c(s1)CCC2 7881333 169238774 /nfs/dbraw/zinc/23/87/74/169238774.db2.gz VWBIUOCADPUWNU-UHFFFAOYSA-N 0 0 155.226 0.917 40 0 ACABRN NNc1ccnc(C(F)(F)F)n1 26440881 169238821 /nfs/dbraw/zinc/23/88/21/169238821.db2.gz SSFLNLSDIUDELG-UHFFFAOYSA-N 0 0 178.117 0.781 40 0 ACABRN NNc1cncc(F)c1 123220591 169238910 /nfs/dbraw/zinc/23/89/10/169238910.db2.gz IHHNDUYMTXYTBB-UHFFFAOYSA-N 0 0 127.122 0.506 40 0 ACABRN NNc1cccc(CO)c1 38522623 169238986 /nfs/dbraw/zinc/23/89/86/169238986.db2.gz KVJJRXXOXCJIJO-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 ACABRN NNc1cnc2c(c1)CCCN2 104570163 169239228 /nfs/dbraw/zinc/23/92/28/169239228.db2.gz FOVWJRLQAFXLDD-UHFFFAOYSA-N 0 0 164.212 0.725 40 0 ACABRN NOCc1ccc(-n2cccn2)nc1 38811911 169239426 /nfs/dbraw/zinc/23/94/26/169239426.db2.gz GHOSFAKZZYSFCX-UHFFFAOYSA-N 0 0 190.206 0.658 40 0 ACABRN NOCc1ccccn1 38889849 169239533 /nfs/dbraw/zinc/23/95/33/169239533.db2.gz PMPPBLLDPIXDRE-UHFFFAOYSA-N 0 0 124.143 0.472 40 0 in-vitro ACABRN NOCc1ccc(CON)cc1 1713188 169239535 /nfs/dbraw/zinc/23/95/35/169239535.db2.gz XEUNJWRLKTZPMH-UHFFFAOYSA-N 0 0 168.196 0.467 40 0 ACABRN NNc1nncc2occc12 21017897 169239595 /nfs/dbraw/zinc/23/95/95/169239595.db2.gz LQTNSCYXZRWYRN-UHFFFAOYSA-N 0 0 150.141 0.508 40 0 ACABRN NN=c1[nH]nnc2ccccc12 16954070 169239602 /nfs/dbraw/zinc/23/96/02/169239602.db2.gz KWPVCMKSTQEYCL-UHFFFAOYSA-N 0 0 161.168 0.310 40 0 ACABRN NNc1nnc(=O)c2c[nH]ccc1-2 16942006 169239843 /nfs/dbraw/zinc/23/98/43/169239843.db2.gz OBURZGDGGFZYGZ-UHFFFAOYSA-N 0 0 177.167 0.016 40 0 ACABRN NN=c1nnc2ccccc2[nH]1 162422 169239919 /nfs/dbraw/zinc/23/99/19/169239919.db2.gz YBCXKCPCOHBZIO-UHFFFAOYSA-N 0 0 161.168 0.310 40 0 ACABRN NOC/C=C\Cl 85473466 169239975 /nfs/dbraw/zinc/23/99/75/169239975.db2.gz XGNHRRHYGMFKAQ-UPHRSURJSA-N 0 0 107.540 0.629 40 0 ACABRN NOCc1cccc(CON)c1 1713187 169240071 /nfs/dbraw/zinc/24/00/71/169240071.db2.gz NUTYZBNTMHUIRB-UHFFFAOYSA-N 0 0 168.196 0.467 40 0 ACABRN NOCc1ccccc1CON 1713186 169240116 /nfs/dbraw/zinc/24/01/16/169240116.db2.gz UCGXFUMZBITAEO-UHFFFAOYSA-N 0 0 168.196 0.467 40 0 ACABRN NNc1nccnc1N1CCCC1 96530646 169240179 /nfs/dbraw/zinc/24/01/79/169240179.db2.gz LKOORRAPRNNFNB-UHFFFAOYSA-N 0 0 179.227 0.362 40 0 ACABRN NOC1CC1 72338695 169240278 /nfs/dbraw/zinc/24/02/78/169240278.db2.gz XWQOMZOQTMWNND-UHFFFAOYSA-N 0 0 73.095 0.039 40 0 ACABRN NS(=O)(=O)c1cccc2nc[nH]c12 85385896 169240418 /nfs/dbraw/zinc/24/04/18/169240418.db2.gz CVWSFHOJTJWNQM-UHFFFAOYSA-N 0 0 197.219 0.210 40 0 ACABRN NS(=O)(=O)c1ccc(NO)cc1 1594776 169240476 /nfs/dbraw/zinc/24/04/76/169240476.db2.gz JLGHCFNZJKVXAE-UHFFFAOYSA-N 0 0 188.208 0.135 40 0 ACABRN NS(=O)(=O)C1CCCCCC1 50350026 169240488 /nfs/dbraw/zinc/24/04/88/169240488.db2.gz YEJJFGYKPOEVPJ-UHFFFAOYSA-N 0 0 177.269 0.998 40 0 ACABRN NS(=O)(=O)Nc1ccccc1 13488090 169240642 /nfs/dbraw/zinc/24/06/42/169240642.db2.gz DEVUYWTZRXOMSI-UHFFFAOYSA-N 0 0 172.209 0.302 40 0 in-vivo ACABRN NS(=O)(=O)c1cc(O)ccc1F 95721330 169240650 /nfs/dbraw/zinc/24/06/50/169240650.db2.gz GODJXVDZHMKEEF-UHFFFAOYSA-N 0 0 191.183 0.179 40 0 ACABRN NS(=O)(=O)c1cc2ccccc2[nH]1 27852974 169240843 /nfs/dbraw/zinc/24/08/43/169240843.db2.gz RYMYQAMZUWJAEO-UHFFFAOYSA-N 0 0 196.231 0.815 40 0 ACABRN NS(=O)(=O)c1cccc2c1OCC2 39054601 169240894 /nfs/dbraw/zinc/24/08/94/169240894.db2.gz RMRBCZATYGOCTR-UHFFFAOYSA-N 0 0 199.231 0.269 40 0 ACABRN NS(=O)(=O)c1cccc2cc[nH]c12 34276457 169240924 /nfs/dbraw/zinc/24/09/24/169240924.db2.gz OZEDQORHGRJQAF-UHFFFAOYSA-N 0 0 196.231 0.815 40 0 in-vitro ACABRN NP1(=O)CC=CC1 12760069 169241050 /nfs/dbraw/zinc/24/10/50/169241050.db2.gz FZURUMSQDHFEFA-UHFFFAOYSA-N 0 0 117.088 0.793 40 0 ACABRN NS(=O)(=O)c1cccc(O)c1F 95719609 169241094 /nfs/dbraw/zinc/24/10/94/169241094.db2.gz BDVDJTCZVKQZHV-UHFFFAOYSA-N 0 0 191.183 0.179 40 0 ACABRN NS(=O)(=O)c1c[nH]ccc1=S 5630743 169241142 /nfs/dbraw/zinc/24/11/42/169241142.db2.gz ZVITWKPUEIOZGX-UHFFFAOYSA-N 0 0 190.249 0.392 40 0 ACABRN NS(=O)(=O)/C=C\c1ccccc1 31659471 169241205 /nfs/dbraw/zinc/24/12/05/169241205.db2.gz SHPHBMZZXHFXDF-SREVYHEPSA-N 0 0 183.232 0.946 40 0 ACABRN NOCc1ccncc1 14986311 169241226 /nfs/dbraw/zinc/24/12/26/169241226.db2.gz GGJNRSIKHOXICL-UHFFFAOYSA-N 0 0 124.143 0.472 40 0 in-vitro ACABRN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1 1615740 169241396 /nfs/dbraw/zinc/24/13/96/169241396.db2.gz YSNNRQFRXBIYIZ-HTQZYQBOSA-N 0 0 199.181 0.271 40 0 in-vitro ACABRN NSC(=S)N1CCCC1 3871575 169241581 /nfs/dbraw/zinc/24/15/81/169241581.db2.gz ZXRVVSPLKXIMMD-UHFFFAOYSA-N 0 0 162.283 0.974 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])c1c[nH]c2ncccc12 22049272 169241686 /nfs/dbraw/zinc/24/16/86/169241686.db2.gz JAOJSANZQPPJLZ-SSDOTTSWSA-N 0 0 191.190 0.647 40 0 in-vitro ACABRN [NH3+][C@@H](C(=O)[O-])[C@H]1C=CCC1 1582334 169241796 /nfs/dbraw/zinc/24/17/96/169241796.db2.gz KFVUAKHYONEENV-NTSWFWBYSA-N 0 0 141.170 0.365 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])c1ccc[nH]1 59743626 169241880 /nfs/dbraw/zinc/24/18/80/169241880.db2.gz XMDZSQGDOLXEQU-RXMQYKEDSA-N 0 0 140.142 0.099 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])c1cccc2c1OCO2 82895245 169241909 /nfs/dbraw/zinc/24/19/09/169241909.db2.gz QSWQFCBVUXTILZ-SSDOTTSWSA-N 0 0 195.174 0.500 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])C12CC(F)(C1)C2 258839704 169241926 /nfs/dbraw/zinc/24/19/26/169241926.db2.gz WHYWSVCITOXRSF-ISGODVSSSA-N 0 0 159.160 0.291 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])[C@@H]1C=CCC1 1582335 169241971 /nfs/dbraw/zinc/24/19/71/169241971.db2.gz KFVUAKHYONEENV-PHDIDXHHSA-N 0 0 141.170 0.365 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])C1=CCCC1 1580449 169241972 /nfs/dbraw/zinc/24/19/72/169241972.db2.gz IBKAAQVFRPAZHK-ZCFIWIBFSA-N 0 0 141.170 0.509 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])c1ccoc1 967486 169242088 /nfs/dbraw/zinc/24/20/88/169242088.db2.gz PGRLXLPRSSHTCN-RXMQYKEDSA-N 0 0 141.126 0.364 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])C1SCCS1 1699830 169242214 /nfs/dbraw/zinc/24/22/14/169242214.db2.gz MQUMNKDULYGRPJ-VKHMYHEASA-N 0 0 179.266 0.204 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])c1ccc(Cl)nc1 39928003 169242284 /nfs/dbraw/zinc/24/22/84/169242284.db2.gz YYXOJQXQBFEODV-ZCFIWIBFSA-N 0 0 186.598 0.819 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1 1615739 169242314 /nfs/dbraw/zinc/24/23/14/169242314.db2.gz YSNNRQFRXBIYIZ-SFYZADRCSA-N 0 0 199.181 0.271 40 0 in-vitro ACABRN [NH3+][C@@H](C(=O)[O-])c1ccncc1 4204131 169242388 /nfs/dbraw/zinc/24/23/88/169242388.db2.gz BPTCAQMPNJVACB-ZCFIWIBFSA-N 0 0 152.153 0.166 40 0 ACABRN NS(=O)(=O)c1ncccc1Cl 34336899 169242464 /nfs/dbraw/zinc/24/24/64/169242464.db2.gz GKUCJXBCPCCSDU-UHFFFAOYSA-N 0 0 192.627 0.382 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])c1ccc(CO)o1 44195968 169242767 /nfs/dbraw/zinc/24/27/67/169242767.db2.gz FIJDZTGKISHNGJ-LURJTMIESA-N 0 0 185.179 0.246 40 0 ACABRN [NH3+][C@@H](C/C=C/Cl)C(=O)[O-] 1584104 169242825 /nfs/dbraw/zinc/24/28/25/169242825.db2.gz QAHGWXYRQRKWSN-REJIZHKJSA-N 0 0 149.577 0.541 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])c1ccoc1 2511659 169242980 /nfs/dbraw/zinc/24/29/80/169242980.db2.gz DWJKCGVVFLNGRV-LURJTMIESA-N 0 0 155.153 0.754 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])c1ccc[nH]1 44215048 169242985 /nfs/dbraw/zinc/24/29/85/169242985.db2.gz IKNYWOPBXDMUJV-YFKPBYRVSA-N 0 0 154.169 0.489 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])c1cncs1 44218812 169242997 /nfs/dbraw/zinc/24/29/97/169242997.db2.gz KQNQTOWUBAHLBK-BYPYZUCNSA-N 0 0 172.209 0.618 40 0 ACABRN [NH3+][C@@H](C=C(Cl)Cl)C(=O)[O-] 2584417 169243132 /nfs/dbraw/zinc/24/31/32/169243132.db2.gz VESBKASINHSCET-REOHCLBHSA-N 0 0 169.995 0.717 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])C1CC=CC1 26896303 169243175 /nfs/dbraw/zinc/24/31/75/169243175.db2.gz VLYOLIQXMLIIHK-ZETCQYMHSA-N 0 0 155.197 0.755 40 0 ACABRN [NH3+][C@@H](C/C=C\Cl)C(=O)[O-] 17283835 169243213 /nfs/dbraw/zinc/24/32/13/169243213.db2.gz QAHGWXYRQRKWSN-HNHRSYQESA-N 0 0 149.577 0.541 40 0 ACABRN [NH3+][C@@H](C/C=C\Br)C(=O)[O-] 17283830 169243352 /nfs/dbraw/zinc/24/33/52/169243352.db2.gz XVYWAQBLYWQUNU-HNHRSYQESA-N 0 0 194.028 0.697 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])C1CCC1 26896308 169243513 /nfs/dbraw/zinc/24/35/13/169243513.db2.gz BKTGHCWCUCSXIV-LURJTMIESA-N 0 0 143.186 0.589 40 0 ACABRN [NH3+][C@@H](C/C=C/Br)C(=O)[O-] 1584098 169243537 /nfs/dbraw/zinc/24/35/37/169243537.db2.gz XVYWAQBLYWQUNU-REJIZHKJSA-N 0 0 194.028 0.697 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])C(F)F 39439655 169243615 /nfs/dbraw/zinc/24/36/15/169243615.db2.gz OLFYIMZVBDNOOK-REOHCLBHSA-N 0 0 139.101 0.054 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])[C@H]1CCCOC1 26896469 169243695 /nfs/dbraw/zinc/24/36/95/169243695.db2.gz GRAWQBBFVHXKLG-BQBZGAKWSA-N 0 0 173.212 0.215 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])[C@@H]1CCCOC1 26896466 169243826 /nfs/dbraw/zinc/24/38/26/169243826.db2.gz GRAWQBBFVHXKLG-RQJHMYQMSA-N 0 0 173.212 0.215 40 0 ACABRN [NH3+][C@@H](CC1=CCCC1)C(=O)[O-] 2560973 169243859 /nfs/dbraw/zinc/24/38/59/169243859.db2.gz MNHWYCRCODAGAH-ZETCQYMHSA-N 0 0 155.197 0.899 40 0 ACABRN [NH3+][C@@H](CCC(=O)[O-])C(F)F 39381765 169243864 /nfs/dbraw/zinc/24/38/64/169243864.db2.gz OONKUSOSFMPOHE-VKHMYHEASA-N 0 0 153.128 0.444 40 0 ACABRN [NH3+][C@@H](CCc1cccnc1)C(=O)[O-] 21984214 169244165 /nfs/dbraw/zinc/24/41/65/169244165.db2.gz DKDFDEKVGHBVIX-QMMMGPOBSA-N 0 0 180.207 0.426 40 0 ACABRN [NH3+][C@@H](CNc1ccc(O)cc1)C(=O)[O-] 5933406 169244315 /nfs/dbraw/zinc/24/43/15/169244315.db2.gz KTNPVPWRISZNFI-QMMMGPOBSA-N 0 0 196.206 0.216 40 0 ACABRN [NH3+][C@@H](COC1CCCCC1)C(=O)[O-] 45505136 169245854 /nfs/dbraw/zinc/24/58/54/169245854.db2.gz VCCHBJSBZQMJEF-QMMMGPOBSA-N 0 0 187.239 0.748 40 0 ACABRN [NH3+][C@@H](COc1ccccc1)C(=O)[O-] 13545726 169246127 /nfs/dbraw/zinc/24/61/27/169246127.db2.gz JQBDLDSXPJLCFK-QMMMGPOBSA-N 0 0 181.191 0.477 40 0 in-vitro ACABRN N[C@@H](CO)c1nccs1 82839714 169246772 /nfs/dbraw/zinc/24/67/72/169246772.db2.gz PQHIWASNKXZJSS-BYPYZUCNSA-N 0 0 144.199 0.135 40 0 ACABRN [NH3+][C@@H](C[C@@H]1C=CC=CC1)C(=O)[O-] 4962979 169246979 /nfs/dbraw/zinc/24/69/79/169246979.db2.gz NERHMBQVWZSJPY-SFYZADRCSA-N 0 0 167.208 0.921 40 0 ACABRN [NH3+][C@@H](Cc1ccc(O)cc1O)C(=O)[O-] 2045187 169247576 /nfs/dbraw/zinc/24/75/76/169247576.db2.gz UTIMIHJZXIJZKZ-ZETCQYMHSA-N 0 0 197.190 0.052 40 0 in-vitro ACABRN [NH3+][C@@H](Cc1cccc(CO)c1)C(=O)[O-] 13353697 169247937 /nfs/dbraw/zinc/24/79/37/169247937.db2.gz OGLFMTLLZNGZPP-VIFPVBQESA-N 0 0 195.218 0.133 40 0 ACABRN [NH3+][C@@H](C[C@H]1C=CC=CC1)C(=O)[O-] 4962977 169248026 /nfs/dbraw/zinc/24/80/26/169248026.db2.gz NERHMBQVWZSJPY-YUMQZZPRSA-N 0 0 167.208 0.921 40 0 ACABRN [NH3+][C@@H](CSC(F)(F)F)C(=O)[O-] 3216119 169248261 /nfs/dbraw/zinc/24/82/61/169248261.db2.gz KQKODVYODWEMMF-REOHCLBHSA-N 0 0 189.158 0.651 40 0 ACABRN N[C@@H](c1ccc(F)cc1)c1nc[nH]n1 75871878 169249249 /nfs/dbraw/zinc/24/92/49/169249249.db2.gz YMYLNNQRZVJSSV-QMMMGPOBSA-N 0 0 192.197 0.992 40 0 ACABRN [NH3+][C@@H]1C=C(C(=O)[O-])CC1 13802237 169250188 /nfs/dbraw/zinc/25/01/88/169250188.db2.gz RQYHWGCBMDDOAS-YFKPBYRVSA-N 0 0 127.143 0.119 40 0 ACABRN [NH3+][C@@H]1C/C(=C\F)C[C@H]1C(=O)[O-] 199747538 169250288 /nfs/dbraw/zinc/25/02/88/169250288.db2.gz LDLRKFDRJNCENP-BIVJQQCZSA-N 0 0 159.160 0.662 40 0 ACABRN N[C@@H]1CC(=O)N(C2CCCCC2)C1=O 54903 169250471 /nfs/dbraw/zinc/25/04/71/169250471.db2.gz ATQMVJGUXSTOCZ-MRVPVSSYSA-N 0 0 196.250 0.405 40 0 ACABRN Nc1c[nH]c2[nH]c(=S)[nH]c2c1=O 19202003 169250658 /nfs/dbraw/zinc/25/06/58/169250658.db2.gz RCFVYXOWPPGRET-UWTATZPHSA-N 0 0 182.208 0.298 40 0 ACABRN [NH3+][C@@H]1C/C(=C\F)C[C@@H]1C(=O)[O-] 100426704 169251250 /nfs/dbraw/zinc/25/12/50/169251250.db2.gz LDLRKFDRJNCENP-MDQSYURESA-N 0 0 159.160 0.662 40 0 ACABRN [NH3+][C@@H]1CCC[C@](F)(C(=O)[O-])C1 88613801 169252681 /nfs/dbraw/zinc/25/26/81/169252681.db2.gz IXRFMWUWIIPPMI-IYSWYEEDSA-N 0 0 161.176 0.681 40 0 ACABRN [NH3+][C@@H]1CCC[C@@H]1CC(=O)[O-] 4202468 169252769 /nfs/dbraw/zinc/25/27/69/169252769.db2.gz IMDAVSSIQLXONL-PHDIDXHHSA-N 0 0 143.186 0.589 40 0 ACABRN [NH3+][C@@H]1CCC[C@@](F)(C(=O)[O-])C1 88613799 169252880 /nfs/dbraw/zinc/25/28/80/169252880.db2.gz IXRFMWUWIIPPMI-VDTYLAMSSA-N 0 0 161.176 0.681 40 0 ACABRN [NH3+][C@@H]1COCC[C@@H]1F 95932416 169256621 /nfs/dbraw/zinc/25/66/21/169256621.db2.gz NMAXCYNKJLHMPY-CRCLSJGQSA-N 0 0 119.139 0.072 40 0 ACABRN [NH3+][C@@H]1COC[C@@H]1Oc1ccccc1 218679044 169256756 /nfs/dbraw/zinc/25/67/56/169256756.db2.gz ZZOFILMOPYGNSQ-ZJUUUORDSA-N 0 0 179.219 0.792 40 0 ACABRN [NH3+][C@@H]1COC[C@H]1Oc1ccc(F)cc1 218680862 169257005 /nfs/dbraw/zinc/25/70/05/169257005.db2.gz GZFLQWFPXRXPTE-NXEZZACHSA-N 0 0 197.209 0.931 40 0 ACABRN [NH3+][C@@H]1COCC[C@H]1F 95932414 169257153 /nfs/dbraw/zinc/25/71/53/169257153.db2.gz NMAXCYNKJLHMPY-RFZPGFLSSA-N 0 0 119.139 0.072 40 0 ACABRN [NH3+][C@@H]1COC[C@H]1Oc1ccccc1 218679214 169257186 /nfs/dbraw/zinc/25/71/86/169257186.db2.gz ZZOFILMOPYGNSQ-NXEZZACHSA-N 0 0 179.219 0.792 40 0 ACABRN [NH3+][C@@H]1COc2ccccc2NC1=O 39627946 169257365 /nfs/dbraw/zinc/25/73/65/169257365.db2.gz ZHNDGCJXEHFSRM-ZCFIWIBFSA-N 0 0 178.191 0.345 40 0 ACABRN [NH3+][C@@H]1COC[C@@H]1Oc1ccc(F)cc1 218680704 169257654 /nfs/dbraw/zinc/25/76/54/169257654.db2.gz GZFLQWFPXRXPTE-ZJUUUORDSA-N 0 0 197.209 0.931 40 0 ACABRN [NH3+][C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])[C@H]1C2 39066464 169258103 /nfs/dbraw/zinc/25/81/03/169258103.db2.gz FDKRNUDLJGQKFB-BDVNFPICSA-N 0 0 155.197 0.444 40 0 ACABRN [NH3+][C@@H]1C[C@@H]2C[C@H](C(=O)[O-])[C@H]1C2 39066462 169258881 /nfs/dbraw/zinc/25/88/81/169258881.db2.gz FDKRNUDLJGQKFB-BNHYGAARSA-N 0 0 155.197 0.444 40 0 ACABRN [NH3+][C@@H]1C[C@H]2CC[C@@H]1[C@@H]2C(=O)[O-] 216499222 169259656 /nfs/dbraw/zinc/25/96/56/169259656.db2.gz ADRXIUGRBQVNBG-XZBKPIIZSA-N 0 0 155.197 0.444 40 0 ACABRN N[C@@H]1Nc2ccccc2NC1=O 1870439 169260324 /nfs/dbraw/zinc/26/03/24/169260324.db2.gz GZDSZDOPAYSIFQ-SSDOTTSWSA-N 0 0 163.180 0.335 40 0 ACABRN [NH3+][C@@](CO)(Cc1ccccc1)C(=O)[O-] 4282990 169260509 /nfs/dbraw/zinc/26/05/09/169260509.db2.gz ZMNNAJIBOJDHAF-SNVBAGLBSA-N 0 0 195.218 0.004 40 0 ACABRN [NH3+][C@@H]1[C@@H](C(=O)[O-])[C@H]1C(F)(F)F 47845121 169260526 /nfs/dbraw/zinc/26/05/26/169260526.db2.gz VFCOHCKZQKQOQP-ZVHKOUPVSA-N 0 0 169.102 0.207 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])C[C@H]1C(F)(F)F 12506683 169260587 /nfs/dbraw/zinc/26/05/87/169260587.db2.gz XYADPSWBCYPNKY-FONMRSAGSA-N 0 0 169.102 0.351 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])C[C@@H](CF)C1 101247158 169260613 /nfs/dbraw/zinc/26/06/13/169260613.db2.gz POMHUWAQEADJGB-SJEUGXSHSA-N 0 0 147.149 0.148 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])C[C@@H]2CCC[C@@](O)(C2)C1 217620767 169260743 /nfs/dbraw/zinc/26/07/43/169260743.db2.gz UGUCGIPNCJLENC-QNSHHTMESA-N 0 0 199.250 0.484 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1c1ccco1 62713278 169260830 /nfs/dbraw/zinc/26/08/30/169260830.db2.gz YCPRVMISNDOCQH-XRGYYRRGSA-N 0 0 167.164 0.549 40 0 ACABRN [NH3+][C@@H]1[C@H](C(=O)[O-])[C@H]1C(F)(F)F 47845119 169260863 /nfs/dbraw/zinc/26/08/63/169260863.db2.gz VFCOHCKZQKQOQP-ADNNCPOWSA-N 0 0 169.102 0.207 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1C(F)(F)F 12506685 169260881 /nfs/dbraw/zinc/26/08/81/169260881.db2.gz XYADPSWBCYPNKY-OKKQSCSOSA-N 0 0 169.102 0.351 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])C[C@H](CF)C1 102923669 169261293 /nfs/dbraw/zinc/26/12/93/169261293.db2.gz POMHUWAQEADJGB-DTXYKFKXSA-N 0 0 147.149 0.148 40 0 ACABRN [NH3+][C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)[O-] 4827995 169261352 /nfs/dbraw/zinc/26/13/52/169261352.db2.gz VFQPATLMWOXSLQ-FKSUSPILSA-N 0 0 167.208 0.611 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])C[C@H]1c1ccco1 62713275 169261361 /nfs/dbraw/zinc/26/13/61/169261361.db2.gz YCPRVMISNDOCQH-XNCJUZBTSA-N 0 0 167.164 0.549 40 0 ACABRN [NH3+][C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[O-] 32628504 169261363 /nfs/dbraw/zinc/26/13/63/169261363.db2.gz JSYLGUSANAWARQ-BDVNFPICSA-N 0 0 155.197 0.444 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])[C@@H]2[C@H]1CCC2(F)F 75772449 169261413 /nfs/dbraw/zinc/26/14/13/169261413.db2.gz LLKQOWKAHGZCIO-XAQAVTJOSA-N 0 0 177.150 0.444 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1ccc[nH]1 59743623 169261752 /nfs/dbraw/zinc/26/17/52/169261752.db2.gz XMDZSQGDOLXEQU-YFKPBYRVSA-N 0 0 140.142 0.099 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(F)(F)F 47845044 169261791 /nfs/dbraw/zinc/26/17/91/169261791.db2.gz BGBDUIBQMMKKLW-HZLVTQRSSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@H](C(=O)[O-])C1=CCC=CC1 4977640 169261818 /nfs/dbraw/zinc/26/18/18/169261818.db2.gz JBJJTCGQCRGNOL-ZETCQYMHSA-N 0 0 153.181 0.675 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@@H]1C=CCC1 1582333 169261825 /nfs/dbraw/zinc/26/18/25/169261825.db2.gz KFVUAKHYONEENV-RITPCOANSA-N 0 0 141.170 0.365 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1c[nH]c2ncccc12 22049278 169262027 /nfs/dbraw/zinc/26/20/27/169262027.db2.gz JAOJSANZQPPJLZ-ZETCQYMHSA-N 0 0 191.190 0.647 40 0 in-vitro ACABRN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1 1615738 169262251 /nfs/dbraw/zinc/26/22/51/169262251.db2.gz YSNNRQFRXBIYIZ-JGVFFNPUSA-N 0 0 199.181 0.271 40 0 in-vitro ACABRN [NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(F)(F)F 47845041 169262329 /nfs/dbraw/zinc/26/23/29/169262329.db2.gz BGBDUIBQMMKKLW-NUNKFHFFSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1ccc(Cl)nc1 39928002 169262338 /nfs/dbraw/zinc/26/23/38/169262338.db2.gz YYXOJQXQBFEODV-LURJTMIESA-N 0 0 186.598 0.819 40 0 ACABRN [NH3+][C@H](C(=O)[O-])C12CC(F)(C1)C2 258839722 169262441 /nfs/dbraw/zinc/26/24/41/169262441.db2.gz WHYWSVCITOXRSF-SIZQZZMJSA-N 0 0 159.160 0.291 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(F)(F)F 47845042 169262470 /nfs/dbraw/zinc/26/24/70/169262470.db2.gz BGBDUIBQMMKKLW-JJYYJPOSSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(F)(F)F 47845045 169262494 /nfs/dbraw/zinc/26/24/94/169262494.db2.gz BGBDUIBQMMKKLW-UZBSEBFBSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@H]1C=CCC1 1582332 169262495 /nfs/dbraw/zinc/26/24/95/169262495.db2.gz KFVUAKHYONEENV-WDSKDSINSA-N 0 0 141.170 0.365 40 0 ACABRN [NH3+][C@H](C(=O)[O-])C1SCCS1 5426096 169262647 /nfs/dbraw/zinc/26/26/47/169262647.db2.gz MQUMNKDULYGRPJ-GSVOUGTGSA-N 0 0 179.266 0.204 40 0 ACABRN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1 1615737 169262871 /nfs/dbraw/zinc/26/28/71/169262871.db2.gz YSNNRQFRXBIYIZ-YUMQZZPRSA-N 0 0 199.181 0.271 40 0 in-vitro ACABRN [NH3+][C@H](C(=O)[O-])C1=CCCC1 3590918 169262885 /nfs/dbraw/zinc/26/28/85/169262885.db2.gz IBKAAQVFRPAZHK-LURJTMIESA-N 0 0 141.170 0.509 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])c1cncs1 44218808 169263140 /nfs/dbraw/zinc/26/31/40/169263140.db2.gz KQNQTOWUBAHLBK-SCSAIBSYSA-N 0 0 172.209 0.618 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])c1ccc(CO)o1 2597514 169263252 /nfs/dbraw/zinc/26/32/52/169263252.db2.gz FIJDZTGKISHNGJ-ZCFIWIBFSA-N 0 0 185.179 0.246 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1ccncc1 4202358 169263345 /nfs/dbraw/zinc/26/33/45/169263345.db2.gz BPTCAQMPNJVACB-LURJTMIESA-N 0 0 152.153 0.166 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1cccc2c1OCO2 72191108 169263530 /nfs/dbraw/zinc/26/35/30/169263530.db2.gz QSWQFCBVUXTILZ-ZETCQYMHSA-N 0 0 195.174 0.500 40 0 ACABRN [NH3+][C@H](CC1=CCCC1)C(=O)[O-] 4899743 169263581 /nfs/dbraw/zinc/26/35/81/169263581.db2.gz MNHWYCRCODAGAH-SSDOTTSWSA-N 0 0 155.197 0.899 40 0 ACABRN [NH3+][C@H](C/C=C/Br)C(=O)[O-] 1584100 169263606 /nfs/dbraw/zinc/26/36/06/169263606.db2.gz XVYWAQBLYWQUNU-JBGILVFVSA-N 0 0 194.028 0.697 40 0 ACABRN [NH3+][C@H](C=C(Cl)Cl)C(=O)[O-] 4521352 169263661 /nfs/dbraw/zinc/26/36/61/169263661.db2.gz VESBKASINHSCET-UWTATZPHSA-N 0 0 169.995 0.717 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])[C@H]1CCCOC1 26896470 169263758 /nfs/dbraw/zinc/26/37/58/169263758.db2.gz GRAWQBBFVHXKLG-NKWVEPMBSA-N 0 0 173.212 0.215 40 0 ACABRN [NH3+][C@H](C(=O)[O-])c1ccoc1 967485 169263768 /nfs/dbraw/zinc/26/37/68/169263768.db2.gz PGRLXLPRSSHTCN-YFKPBYRVSA-N 0 0 141.126 0.364 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])C1CCC1 26896311 169263822 /nfs/dbraw/zinc/26/38/22/169263822.db2.gz BKTGHCWCUCSXIV-ZCFIWIBFSA-N 0 0 143.186 0.589 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])c1ccoc1 2387376 169263888 /nfs/dbraw/zinc/26/38/88/169263888.db2.gz DWJKCGVVFLNGRV-ZCFIWIBFSA-N 0 0 155.153 0.754 40 0 ACABRN [NH3+][C@H](C/C=C\Cl)C(=O)[O-] 17283837 169263898 /nfs/dbraw/zinc/26/38/98/169263898.db2.gz QAHGWXYRQRKWSN-ROHFWCKQSA-N 0 0 149.577 0.541 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])C(F)F 34621624 169263964 /nfs/dbraw/zinc/26/39/64/169263964.db2.gz OLFYIMZVBDNOOK-UWTATZPHSA-N 0 0 139.101 0.054 40 0 ACABRN [NH3+][C@H](C/C=C/Cl)C(=O)[O-] 1584106 169263990 /nfs/dbraw/zinc/26/39/90/169263990.db2.gz QAHGWXYRQRKWSN-JBGILVFVSA-N 0 0 149.577 0.541 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])c1ccc[nH]1 44215045 169264051 /nfs/dbraw/zinc/26/40/51/169264051.db2.gz IKNYWOPBXDMUJV-RXMQYKEDSA-N 0 0 154.169 0.489 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])C1CC=CC1 26896306 169264061 /nfs/dbraw/zinc/26/40/61/169264061.db2.gz VLYOLIQXMLIIHK-SSDOTTSWSA-N 0 0 155.197 0.755 40 0 ACABRN [NH3+][C@H](C/C=C\Br)C(=O)[O-] 17283832 169264085 /nfs/dbraw/zinc/26/40/85/169264085.db2.gz XVYWAQBLYWQUNU-ROHFWCKQSA-N 0 0 194.028 0.697 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])[C@@H]1CCCOC1 26896467 169264366 /nfs/dbraw/zinc/26/43/66/169264366.db2.gz GRAWQBBFVHXKLG-RNFRBKRXSA-N 0 0 173.212 0.215 40 0 ACABRN [NH3+][C@H](CCc1cccnc1)C(=O)[O-] 21984216 169264666 /nfs/dbraw/zinc/26/46/66/169264666.db2.gz DKDFDEKVGHBVIX-MRVPVSSYSA-N 0 0 180.207 0.426 40 0 ACABRN [NH3+][C@H](CNc1ccc(O)cc1)C(=O)[O-] 1577744 169265128 /nfs/dbraw/zinc/26/51/28/169265128.db2.gz KTNPVPWRISZNFI-MRVPVSSYSA-N 0 0 196.206 0.216 40 0 ACABRN [NH3+][C@H](CCC(=O)[O-])C(F)F 39381766 169265767 /nfs/dbraw/zinc/26/57/67/169265767.db2.gz OONKUSOSFMPOHE-GSVOUGTGSA-N 0 0 153.128 0.444 40 0 ACABRN [NH3+][C@H](CSC(F)(F)F)C(=O)[O-] 3216120 169267926 /nfs/dbraw/zinc/26/79/26/169267926.db2.gz KQKODVYODWEMMF-UWTATZPHSA-N 0 0 189.158 0.651 40 0 ACABRN [NH3+][C@H](Cc1cccc(CO)c1)C(=O)[O-] 13353701 169268261 /nfs/dbraw/zinc/26/82/61/169268261.db2.gz OGLFMTLLZNGZPP-SECBINFHSA-N 0 0 195.218 0.133 40 0 ACABRN [NH3+][C@H](Cc1ccc(O)cc1O)C(=O)[O-] 1697292 169268309 /nfs/dbraw/zinc/26/83/09/169268309.db2.gz UTIMIHJZXIJZKZ-SSDOTTSWSA-N 0 0 197.190 0.052 40 0 in-vitro ACABRN [NH3+][C@H](COc1ccccc1)C(=O)[O-] 13545728 169268468 /nfs/dbraw/zinc/26/84/68/169268468.db2.gz JQBDLDSXPJLCFK-MRVPVSSYSA-N 0 0 181.191 0.477 40 0 in-vitro ACABRN [NH3+][C@H](C[C@@H]1C=CC=CC1)C(=O)[O-] 4962981 169268809 /nfs/dbraw/zinc/26/88/09/169268809.db2.gz NERHMBQVWZSJPY-HTQZYQBOSA-N 0 0 167.208 0.921 40 0 ACABRN [NH3+][C@H](C[C@H]1C=CC=CC1)C(=O)[O-] 4962980 169268889 /nfs/dbraw/zinc/26/88/89/169268889.db2.gz NERHMBQVWZSJPY-JGVFFNPUSA-N 0 0 167.208 0.921 40 0 ACABRN N[C@H](c1ccc(F)cc1)c1nc[nH]n1 75871879 169269698 /nfs/dbraw/zinc/26/96/98/169269698.db2.gz YMYLNNQRZVJSSV-MRVPVSSYSA-N 0 0 192.197 0.992 40 0 ACABRN [NH3+][C@H]1C/C(=C\F)C[C@@H]1C(=O)[O-] 100426710 169270438 /nfs/dbraw/zinc/27/04/38/169270438.db2.gz LDLRKFDRJNCENP-CREQNIJZSA-N 0 0 159.160 0.662 40 0 ACABRN [NH3+][C@H]1C=C(C(=O)[O-])CC1 13802235 169270538 /nfs/dbraw/zinc/27/05/38/169270538.db2.gz RQYHWGCBMDDOAS-RXMQYKEDSA-N 0 0 127.143 0.119 40 0 ACABRN N[C@H]1CC(=O)N(C2CCCCC2)C1=O 12363185 169271134 /nfs/dbraw/zinc/27/11/34/169271134.db2.gz ATQMVJGUXSTOCZ-QMMMGPOBSA-N 0 0 196.250 0.405 40 0 ACABRN [NH3+][C@H]1CC(F)(F)C[C@H]1C(=O)[O-] 27433880 169271587 /nfs/dbraw/zinc/27/15/87/169271587.db2.gz SOBKXLAGVGFGCU-DMTCNVIQSA-N 0 0 165.139 0.444 40 0 ACABRN [NH3+][C@H]1CCC[C@H]1CC(=O)[O-] 4202471 169273234 /nfs/dbraw/zinc/27/32/34/169273234.db2.gz IMDAVSSIQLXONL-WDSKDSINSA-N 0 0 143.186 0.589 40 0 ACABRN [NH3+][C@H]1CCC[C@](F)(C(=O)[O-])C1 88613800 169273309 /nfs/dbraw/zinc/27/33/09/169273309.db2.gz IXRFMWUWIIPPMI-CAHLUQPWSA-N 0 0 161.176 0.681 40 0 ACABRN [NH3+][C@H]1CCC[C@@](F)(C(=O)[O-])C1 88613798 169273413 /nfs/dbraw/zinc/27/34/13/169273413.db2.gz IXRFMWUWIIPPMI-FSPLSTOPSA-N 0 0 161.176 0.681 40 0 ACABRN [NH3+][C@H]1CCC[C@@H]1CC(=O)[O-] 4202470 169273454 /nfs/dbraw/zinc/27/34/54/169273454.db2.gz IMDAVSSIQLXONL-RITPCOANSA-N 0 0 143.186 0.589 40 0 ACABRN [NH3+][C@H]1CC[C@H](CC(=O)[O-])CC1 100055182 169275568 /nfs/dbraw/zinc/27/55/68/169275568.db2.gz XVDSFSRMHSDHGJ-KNVOCYPGSA-N 0 0 157.213 0.979 40 0 ACABRN [NH3+][C@H]1C[C@@H](C(=O)[O-])CC1(F)F 13805303 169277184 /nfs/dbraw/zinc/27/71/84/169277184.db2.gz BHPZNWIEWYKMGT-DMTCNVIQSA-N 0 0 165.139 0.444 40 0 ACABRN [NH3+][C@H]1C[C@H]2CC[C@@H]1[C@@H]2C(=O)[O-] 216499273 169279081 /nfs/dbraw/zinc/27/90/81/169279081.db2.gz ADRXIUGRBQVNBG-JRTVQGFMSA-N 0 0 155.197 0.444 40 0 ACABRN N[C@H]1Nc2ccccc2NC1=O 4830928 169279830 /nfs/dbraw/zinc/27/98/30/169279830.db2.gz GZDSZDOPAYSIFQ-ZETCQYMHSA-N 0 0 163.180 0.335 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])[C@H]2CCC(F)(F)[C@H]21 75772452 169281042 /nfs/dbraw/zinc/28/10/42/169281042.db2.gz LLKQOWKAHGZCIO-VJJSXZLQSA-N 0 0 177.150 0.444 40 0 ACABRN [NH3+][C@H]1[C@@H](CCC(=O)[O-])[C@@H]1C(F)(F)F 57218992 169281083 /nfs/dbraw/zinc/28/10/83/169281083.db2.gz MRUIBHFBXNZNPC-FUTKDDECSA-N 0 0 197.156 0.987 40 0 ACABRN [NH3+][C@H]1[C@@H](CC(=O)[O-])[C@H]1C(F)(F)F 57218989 169281338 /nfs/dbraw/zinc/28/13/38/169281338.db2.gz SZYHSWNETPABDR-RMXLIXJLSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@](CO)(Cc1ccccc1)C(=O)[O-] 2387089 169281341 /nfs/dbraw/zinc/28/13/41/169281341.db2.gz ZMNNAJIBOJDHAF-JTQLQIEISA-N 0 0 195.218 0.004 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])C[C@@H]2CCC[C@@](O)(C2)C1 217620682 169281372 /nfs/dbraw/zinc/28/13/72/169281372.db2.gz UGUCGIPNCJLENC-SZEHBUNVSA-N 0 0 199.250 0.484 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])C[C@@H]1c1ccco1 62713273 169281539 /nfs/dbraw/zinc/28/15/39/169281539.db2.gz YCPRVMISNDOCQH-SVGQVSJJSA-N 0 0 167.164 0.549 40 0 ACABRN [NH3+][C@H]1[C@@H](CCC(=O)[O-])[C@H]1C(F)(F)F 57218991 169281601 /nfs/dbraw/zinc/28/16/01/169281601.db2.gz MRUIBHFBXNZNPC-LFRDXLMFSA-N 0 0 197.156 0.987 40 0 ACABRN [NH3+][C@H]1[C@@H](CC(=O)[O-])[C@@H]1C(F)(F)F 57218990 169281878 /nfs/dbraw/zinc/28/18/78/169281878.db2.gz SZYHSWNETPABDR-SMYKQSBYSA-N 0 0 183.129 0.597 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])C[C@H]1c1ccco1 62713270 169281883 /nfs/dbraw/zinc/28/18/83/169281883.db2.gz YCPRVMISNDOCQH-YLWLKBPMSA-N 0 0 167.164 0.549 40 0 ACABRN [NH3+][C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)[O-] 3953846 169281943 /nfs/dbraw/zinc/28/19/43/169281943.db2.gz FCYFJGGJCJDCPB-UCROKIRRSA-N 0 0 153.181 0.220 40 0 in-vitro ACABRN Nc1c(O)nc2sccn12 98090162 169282675 /nfs/dbraw/zinc/28/26/75/169282675.db2.gz KTTCEGQEWMOUIM-UHFFFAOYSA-N 0 0 155.182 0.684 40 0 ACABRN Nc1c(O)ccc2[nH]c(=O)ccc12 85399958 169282836 /nfs/dbraw/zinc/28/28/36/169282836.db2.gz MDISKXQWQYXGCA-UHFFFAOYSA-N 0 0 176.175 0.816 40 0 ACABRN Nc1c(OC2CCC2)nc[nH]c1=O 236361733 169282910 /nfs/dbraw/zinc/28/29/10/169282910.db2.gz YECCYCZORHMXJH-UHFFFAOYSA-N 0 0 181.195 0.283 40 0 ACABRN Nc1c(F)cccc1S(N)(=O)=O 70191435 169282946 /nfs/dbraw/zinc/28/29/46/169282946.db2.gz UZOLOTOICIUMRH-UHFFFAOYSA-N 0 0 190.199 0.055 40 0 in-vitro ACABRN Nc1c2c([nH]c(=O)c1N)CCC2 16969068 169283185 /nfs/dbraw/zinc/28/31/85/169283185.db2.gz QPWPZWYLTQAIGF-UHFFFAOYSA-N 0 0 165.196 0.028 40 0 ACABRN Nc1c(O)cccc1C=O 82410838 169283202 /nfs/dbraw/zinc/28/32/02/169283202.db2.gz TZTQYDXLYLAILR-UHFFFAOYSA-N 0 0 137.138 0.787 40 0 ACABRN Nc1c2c([nH]c(=O)c1N=O)CCC2 17420293 169283319 /nfs/dbraw/zinc/28/33/19/169283319.db2.gz HZGRSQZLLKYNJN-UHFFFAOYSA-N 0 0 179.179 0.844 40 0 ACABRN Nc1c(C(F)F)nc[nH]c1=O 217640949 169283446 /nfs/dbraw/zinc/28/34/46/169283446.db2.gz AUQOYFFNHRZQED-UHFFFAOYSA-N 0 0 161.111 0.702 40 0 ACABRN Nc1cc(=O)[nH]c(-c2ccccn2)n1 13469750 169283659 /nfs/dbraw/zinc/28/36/59/169283659.db2.gz GLIITTLXUIDKLK-UHFFFAOYSA-N 0 0 188.190 0.414 40 0 ACABRN Nc1cc(=O)c2cc(O)ccc2[nH]1 71255517 169283970 /nfs/dbraw/zinc/28/39/70/169283970.db2.gz TXCSYWBXIXHATE-UHFFFAOYSA-N 0 0 176.175 0.816 40 0 ACABRN Nc1cc(-c2ncccn2)[nH]n1 75880032 169283983 /nfs/dbraw/zinc/28/39/83/169283983.db2.gz IOTJRFVNPGWSDJ-UHFFFAOYSA-N 0 0 161.168 0.449 40 0 ACABRN Nc1cc(=O)[nH]nc1Cl 45069200 169283990 /nfs/dbraw/zinc/28/39/90/169283990.db2.gz PEDIULUGMVUZGG-UHFFFAOYSA-N 0 0 145.549 0.006 40 0 ACABRN Nc1cc(=O)[nH]c(-c2ccncc2)n1 402087 169284033 /nfs/dbraw/zinc/28/40/33/169284033.db2.gz JMDXPMYETBVHIN-UHFFFAOYSA-N 0 0 188.190 0.414 40 0 ACABRN Nc1cc(=O)[nH]c(=O)n1C1CCCC1 20078591 169284175 /nfs/dbraw/zinc/28/41/75/169284175.db2.gz QQVPYWWVYAEKFS-UHFFFAOYSA-N 0 0 195.222 0.234 40 0 ACABRN N=c1c2ccccc2ccn1N 162424 169284254 /nfs/dbraw/zinc/28/42/54/169284254.db2.gz ATUGDGFZGYEDHH-UHFFFAOYSA-O 0 0 160.200 0.423 40 0 ACABRN Nc1c[nH]nc1C(=O)NCC1CC1 62810521 169284271 /nfs/dbraw/zinc/28/42/71/169284271.db2.gz WCDCNEDCPGGTQX-UHFFFAOYSA-N 0 0 180.211 0.132 40 0 ACABRN Nc1cc(-n2ccnc2)ncn1 72192631 169284327 /nfs/dbraw/zinc/28/43/27/169284327.db2.gz HUPCLYFAVVDMRB-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1cc(-c2cnccn2)[nH]n1 96525883 169284338 /nfs/dbraw/zinc/28/43/38/169284338.db2.gz UQAWLGFAXHSYPC-UHFFFAOYSA-N 0 0 161.168 0.449 40 0 ACABRN Nc1cc(-c2ccco2)n[nH]c1=O 19342440 169284355 /nfs/dbraw/zinc/28/43/55/169284355.db2.gz HVPBVUZTMBMPTQ-UHFFFAOYSA-N 0 0 177.163 0.612 40 0 ACABRN Nc1c[nH]cc(Cl)c1=O 95773645 169284408 /nfs/dbraw/zinc/28/44/08/169284408.db2.gz NKYMBBVMGOYKJJ-UHFFFAOYSA-N 0 0 144.561 0.611 40 0 ACABRN Nc1c[nH]nc1C(=O)NCC1CCC1 62810841 169284487 /nfs/dbraw/zinc/28/44/87/169284487.db2.gz FHUAZNUPDPSUPI-UHFFFAOYSA-N 0 0 194.238 0.522 40 0 ACABRN Nc1cc(-c2cnccn2)no1 96525880 169284503 /nfs/dbraw/zinc/28/45/03/169284503.db2.gz WAPHWBJGBGGLNO-UHFFFAOYSA-N 0 0 162.152 0.714 40 0 ACABRN Nc1cc(=O)[nH]c(-c2ccco2)n1 54445478 169284505 /nfs/dbraw/zinc/28/45/05/169284505.db2.gz HEHNLOYMBNTESC-UHFFFAOYSA-N 0 0 177.163 0.612 40 0 in-vitro ACABRN Nc1cc(-c2cncnc2)[nH]n1 75879904 169284570 /nfs/dbraw/zinc/28/45/70/169284570.db2.gz UYPDCCPUNINMIO-UHFFFAOYSA-N 0 0 161.168 0.449 40 0 ACABRN Nc1cc(C2CC2)n(CCO)n1 95094086 169284631 /nfs/dbraw/zinc/28/46/31/169284631.db2.gz CGNVBGRTHITTMS-UHFFFAOYSA-N 0 0 167.212 0.335 40 0 ACABRN Nc1cc(C2CCC2)n(CCO)n1 95094087 169284812 /nfs/dbraw/zinc/28/48/12/169284812.db2.gz PNEJLCCLRRDMNN-UHFFFAOYSA-N 0 0 181.239 0.725 40 0 ACABRN Nc1cc(C(F)F)ncn1 217582640 169284909 /nfs/dbraw/zinc/28/49/09/169284909.db2.gz ILCQLABRJGVROZ-UHFFFAOYSA-N 0 0 145.112 0.996 40 0 ACABRN Nc1cc(=S)[nH]nc1N 6090981 169285031 /nfs/dbraw/zinc/28/50/31/169285031.db2.gz GIHQAVKQYIFLAN-UHFFFAOYSA-N 0 0 142.187 0.304 40 0 ACABRN Nc1cc(C2COC2)ccn1 95643059 169285080 /nfs/dbraw/zinc/28/50/80/169285080.db2.gz URJGHBSTAQVGPK-UHFFFAOYSA-N 0 0 150.181 0.778 40 0 ACABRN Nc1cc(C2CC2)nn1CCO 37400167 169285114 /nfs/dbraw/zinc/28/51/14/169285114.db2.gz UVDFKTGJKRQWLM-UHFFFAOYSA-N 0 0 167.212 0.335 40 0 ACABRN Nc1cc(C(=O)N2CCCC2)[nH]n1 70646769 169285244 /nfs/dbraw/zinc/28/52/44/169285244.db2.gz BJKVSUIDKXKMLJ-UHFFFAOYSA-N 0 0 180.211 0.228 40 0 ACABRN Nc1cc(C=O)ccc1O 36225078 169285419 /nfs/dbraw/zinc/28/54/19/169285419.db2.gz LMGGPKYAWHDOLR-UHFFFAOYSA-N 0 0 137.138 0.787 40 0 in-vitro ACABRN Nc1cc(C(=O)NC2CCCC2)[nH]n1 70646788 169285623 /nfs/dbraw/zinc/28/56/23/169285623.db2.gz QVXLCWDCPPKORQ-UHFFFAOYSA-N 0 0 194.238 0.664 40 0 ACABRN Nc1cc(CO)cnc1Cl 38973080 169285636 /nfs/dbraw/zinc/28/56/36/169285636.db2.gz WCUMYTNCDWNIHS-UHFFFAOYSA-N 0 0 158.588 0.810 40 0 ACABRN Nc1cc(=S)[nH]cn1 1589996 169285685 /nfs/dbraw/zinc/28/56/85/169285685.db2.gz XDIZJOWPBYQONT-UHFFFAOYSA-N 0 0 127.172 0.721 40 0 ACABRN Nc1cc(Cl)nn2ccnc12 200505020 169285815 /nfs/dbraw/zinc/28/58/15/169285815.db2.gz BTHAQNBCDQRTKN-UHFFFAOYSA-N 0 0 168.587 0.965 40 0 ACABRN Nc1cc(F)c(OCCO)c(F)c1 38040337 169285820 /nfs/dbraw/zinc/28/58/20/169285820.db2.gz QTOMLGVZFWAXON-UHFFFAOYSA-N 0 0 189.161 0.918 40 0 ACABRN Nc1cc(F)c2c(c1)C(=O)NC2 80443307 169285952 /nfs/dbraw/zinc/28/59/52/169285952.db2.gz HIRGFZNFRSWZPP-UHFFFAOYSA-N 0 0 166.155 0.651 40 0 ACABRN Nc1cc(F)cc2c1CNC2=O 80443319 169286281 /nfs/dbraw/zinc/28/62/81/169286281.db2.gz VNYPAFNRKZFPTD-UHFFFAOYSA-N 0 0 166.155 0.651 40 0 in-vitro ACABRN Nc1cc(Cl)nnc1N 104658671 169286629 /nfs/dbraw/zinc/28/66/29/169286629.db2.gz KUXKXCXMIJJFIZ-UHFFFAOYSA-N 0 0 144.565 0.294 40 0 ACABRN Nc1cc(N)c(C=O)cc1C=O 3845039 169287029 /nfs/dbraw/zinc/28/70/29/169287029.db2.gz LELGUVBHBRZDJH-UHFFFAOYSA-N 0 0 164.164 0.476 40 0 ACABRN Nc1cc(N)c(O)c(N)c1 1622217 169287221 /nfs/dbraw/zinc/28/72/21/169287221.db2.gz SUYLOMATYCPVFT-UHFFFAOYSA-N 0 0 139.158 0.139 40 0 ACABRN Nc1cc([C@@H]2CCOC2)[nH]n1 72226772 169287548 /nfs/dbraw/zinc/28/75/48/169287548.db2.gz IFFLWHXSAKIHCW-RXMQYKEDSA-N 0 0 153.185 0.496 40 0 ACABRN Nc1cc(N)nc(SC(F)F)n1 41023895 169287563 /nfs/dbraw/zinc/28/75/63/169287563.db2.gz XCKZBRBHSGFFMF-UHFFFAOYSA-N 0 0 192.194 0.956 40 0 ACABRN Nc1cc([C@H]2CCOC2)[nH]n1 72226773 169287568 /nfs/dbraw/zinc/28/75/68/169287568.db2.gz IFFLWHXSAKIHCW-YFKPBYRVSA-N 0 0 153.185 0.496 40 0 ACABRN Nc1cc(=O)c2nc[nH]c2[nH]1 4879032 169288013 /nfs/dbraw/zinc/28/80/13/169288013.db2.gz GEOBINKVBHUYJQ-UHFFFAOYSA-N 0 0 150.141 0.246 40 0 ACABRN Nc1cc2c([nH]c1=O)CCC2 26441344 169288415 /nfs/dbraw/zinc/28/84/15/169288415.db2.gz HHFNMNJFEINGMN-UHFFFAOYSA-N 0 0 150.181 0.446 40 0 ACABRN Nc1cc2c(cc1N)NCC2 39615241 169288525 /nfs/dbraw/zinc/28/85/25/169288525.db2.gz BXDMBVPCCNLDGT-UHFFFAOYSA-N 0 0 149.197 0.819 40 0 ACABRN Nc1cc2c(cc1F)CNC2=O 89211417 169288696 /nfs/dbraw/zinc/28/86/96/169288696.db2.gz RCTISGMYSBVFPB-UHFFFAOYSA-N 0 0 166.155 0.651 40 0 ACABRN Nc1cc2[nH]ccc2c(=O)[nH]1 17126043 169288733 /nfs/dbraw/zinc/28/87/33/169288733.db2.gz SVLJCVIOWYHDGS-UHFFFAOYSA-N 0 0 149.153 0.438 40 0 ACABRN Nc1cc2[nH]c(=O)sc2cc1N 2525886 169288909 /nfs/dbraw/zinc/28/89/09/169288909.db2.gz MVNQBUYZEFYXCF-UHFFFAOYSA-N 0 0 181.220 0.754 40 0 in-vitro ACABRN Nc1cc2nc(C(=O)[O-])ccc2cn1 104394375 169289247 /nfs/dbraw/zinc/28/92/47/169289247.db2.gz NHCQRIUKQVWSRQ-UHFFFAOYSA-N 0 0 189.174 0.910 40 0 ACABRN Nc1cc2cccnc2nc1N 40165647 169289432 /nfs/dbraw/zinc/28/94/32/169289432.db2.gz QEWDENQWDBOZJR-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 ACABRN Nc1cc2c(cc1Cl)C(=O)NC2=O 93540 169289436 /nfs/dbraw/zinc/28/94/36/169289436.db2.gz IQKKTRRHCGJXKQ-UHFFFAOYSA-N 0 0 196.593 0.806 40 0 ACABRN Nc1cc2nc[nH]c2cn1 18544032 169289487 /nfs/dbraw/zinc/28/94/87/169289487.db2.gz SLKBJTSZBVISAO-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 ACABRN Nc1cc2n[nH]cc2cc1O 39048345 169289539 /nfs/dbraw/zinc/28/95/39/169289539.db2.gz NJLWAEKUAVYKDC-UHFFFAOYSA-N 0 0 149.153 0.851 40 0 in-vitro ACABRN Nc1ccc(=O)n(C[C@@H]2CCCO2)c1 54622278 169289779 /nfs/dbraw/zinc/28/97/79/169289779.db2.gz KYXCRGJLXRSGBD-VIFPVBQESA-N 0 0 194.234 0.610 40 0 ACABRN Nc1cc[nH]c(=O)c1Cl 14982027 169289788 /nfs/dbraw/zinc/28/97/88/169289788.db2.gz NZLGHNWBBDTVDK-UHFFFAOYSA-N 0 0 144.561 0.611 40 0 ACABRN Nc1ccc(-n2cccn2)cn1 19868833 169289809 /nfs/dbraw/zinc/28/98/09/169289809.db2.gz AMVJVIUMELWNLT-UHFFFAOYSA-N 0 0 160.180 0.850 40 0 in-vitro ACABRN Nc1cc[nH]c1 100048694 169289813 /nfs/dbraw/zinc/28/98/13/169289813.db2.gz WAUGGYPDCQZJKK-UHFFFAOYSA-N 0 0 82.106 0.597 40 0 ACABRN Nc1ccc(-n2cnnn2)c(Cl)c1 22141540 169289903 /nfs/dbraw/zinc/28/99/03/169289903.db2.gz BFVLBGZNTWAWMN-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN Nc1ccc(=O)n(C[C@@H]2CCOC2)c1 41045978 169289907 /nfs/dbraw/zinc/28/99/07/169289907.db2.gz JUYPHXZUVZSHDM-QMMMGPOBSA-N 0 0 194.234 0.467 40 0 ACABRN Nc1ccc(-n2ccnc2)nn1 72192538 169289941 /nfs/dbraw/zinc/28/99/41/169289941.db2.gz XIKAUIGZYGGGEA-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1cc[nH]c(=O)c1F 27100502 169289965 /nfs/dbraw/zinc/28/99/65/169289965.db2.gz AILAIIIKPAXPHN-UHFFFAOYSA-N 0 0 128.106 0.096 40 0 ACABRN Nc1cc[nH]c(=O)c1Br 14982016 169290116 /nfs/dbraw/zinc/29/01/16/169290116.db2.gz RBRLANDXJKWOLB-UHFFFAOYSA-N 0 0 189.012 0.720 40 0 in-vitro ACABRN Nc1ccc(-n2cnnc2)c(O)c1 66111175 169290297 /nfs/dbraw/zinc/29/02/97/169290297.db2.gz WQCAHBCTUGXFMJ-UHFFFAOYSA-N 0 0 176.179 0.555 40 0 ACABRN Nc1ccc(=O)n(C[C@H]2CCOC2)c1 41045979 169290323 /nfs/dbraw/zinc/29/03/23/169290323.db2.gz JUYPHXZUVZSHDM-MRVPVSSYSA-N 0 0 194.234 0.467 40 0 ACABRN Nc1ccc(=O)n(C[C@H]2CCCO2)c1 54622279 169290434 /nfs/dbraw/zinc/29/04/34/169290434.db2.gz KYXCRGJLXRSGBD-SECBINFHSA-N 0 0 194.234 0.610 40 0 ACABRN Nc1cc[n+]([O-])cc1Cl 39050544 169290644 /nfs/dbraw/zinc/29/06/44/169290644.db2.gz XXGQGEMQXYEPSS-UHFFFAOYSA-N 0 0 144.561 0.556 40 0 ACABRN Nc1ccc(C(F)F)[nH]c1=O 95097768 169290983 /nfs/dbraw/zinc/29/09/83/169290983.db2.gz OCDABSPEOSFAOY-UHFFFAOYSA-N 0 0 160.123 0.895 40 0 ACABRN Nc1ccc(C2NC=CN2)cc1 104065921 169291023 /nfs/dbraw/zinc/29/10/23/169291023.db2.gz CWVGQOVBAQSZLP-UHFFFAOYSA-N 0 0 161.208 0.931 40 0 ACABRN Nc1ccc(CO)c(F)c1 39118650 169291097 /nfs/dbraw/zinc/29/10/97/169291097.db2.gz QXWJNSZYNRUFPK-UHFFFAOYSA-N 0 0 141.145 0.900 40 0 ACABRN Nc1ccc(CCO)c(N)c1 34333791 169291298 /nfs/dbraw/zinc/29/12/98/169291298.db2.gz VQUSUEWNKVODST-UHFFFAOYSA-N 0 0 152.197 0.386 40 0 ACABRN Nc1ccc(C=O)nc1 95761319 169291613 /nfs/dbraw/zinc/29/16/13/169291613.db2.gz BTFMHQIHSPAMMW-UHFFFAOYSA-N 0 0 122.127 0.476 40 0 ACABRN Nc1ccc(C=O)cc1O 71610895 169291954 /nfs/dbraw/zinc/29/19/54/169291954.db2.gz UFXJZUOIUBJPLK-UHFFFAOYSA-N 0 0 137.138 0.787 40 0 ACABRN Nc1ccc([C@@H]2CNC(=O)C2)cn1 199782584 169293529 /nfs/dbraw/zinc/29/35/29/169293529.db2.gz UOAYDEWOKDQDSW-ZETCQYMHSA-N 0 0 177.207 0.267 40 0 ACABRN Nc1ccc([C@@H]2CCNC(=O)C2)nc1 199781230 169293545 /nfs/dbraw/zinc/29/35/45/169293545.db2.gz HWVAMRWUVYUULI-SSDOTTSWSA-N 0 0 191.234 0.657 40 0 ACABRN Nc1ccc([C@H]2CCCN2C=O)cn1 72212350 169293601 /nfs/dbraw/zinc/29/36/01/169293601.db2.gz GWULEBKEZNFDEO-SECBINFHSA-N 0 0 191.234 0.957 40 0 ACABRN Nc1ccc([C@H]2CCNC(=O)C2)nc1 199781247 169293663 /nfs/dbraw/zinc/29/36/63/169293663.db2.gz HWVAMRWUVYUULI-ZETCQYMHSA-N 0 0 191.234 0.657 40 0 ACABRN Nc1ccc([C@@H]2CNC(=O)C2)nc1 199781300 169293842 /nfs/dbraw/zinc/29/38/42/169293842.db2.gz DCYKSVZSKJPCAN-LURJTMIESA-N 0 0 177.207 0.267 40 0 ACABRN Nc1ccc([C@@H]2CCCN2C=O)cn1 72212349 169293945 /nfs/dbraw/zinc/29/39/45/169293945.db2.gz GWULEBKEZNFDEO-VIFPVBQESA-N 0 0 191.234 0.957 40 0 ACABRN Nc1ccc([C@H]2CNC(=O)C2)cn1 199782567 169294031 /nfs/dbraw/zinc/29/40/31/169294031.db2.gz UOAYDEWOKDQDSW-SSDOTTSWSA-N 0 0 177.207 0.267 40 0 ACABRN Nc1ccc([C@H]2CNC(=O)C2)nc1 199781277 169294129 /nfs/dbraw/zinc/29/41/29/169294129.db2.gz DCYKSVZSKJPCAN-ZCFIWIBFSA-N 0 0 177.207 0.267 40 0 ACABRN Nc1ccc([C@H]2CCNC(=O)C2)cn1 199782545 169294136 /nfs/dbraw/zinc/29/41/36/169294136.db2.gz BXBGTWJRSXRFJP-ZETCQYMHSA-N 0 0 191.234 0.657 40 0 ACABRN Nc1ccc([C@@H]2CCNC(=O)C2)cn1 199782529 169294182 /nfs/dbraw/zinc/29/41/82/169294182.db2.gz BXBGTWJRSXRFJP-SSDOTTSWSA-N 0 0 191.234 0.657 40 0 ACABRN Nc1ccc2c(c1)CCNC21COC1 238650504 169294422 /nfs/dbraw/zinc/29/44/22/169294422.db2.gz GFVIDAYBKVQGJI-UHFFFAOYSA-N 0 0 190.246 0.640 40 0 ACABRN Nc1ccc2c(c1)C(=O)NC(=O)C2 21994327 169294443 /nfs/dbraw/zinc/29/44/43/169294443.db2.gz PDHSRMSTMSFHQQ-UHFFFAOYSA-N 0 0 176.175 0.081 40 0 ACABRN Nc1ccc2c(c1)oc(=O)n2CCO 41046373 169294494 /nfs/dbraw/zinc/29/44/94/169294494.db2.gz CRZQOCGLVSYLDV-UHFFFAOYSA-N 0 0 194.190 0.169 40 0 ACABRN N=c1ccc2ccccc2n1N 162425 169294540 /nfs/dbraw/zinc/29/45/40/169294540.db2.gz WDRONSIUETVCRF-UHFFFAOYSA-O 0 0 160.200 0.423 40 0 ACABRN Nc1ccc2c(c1)C(=O)N(CCO)C2 72209242 169294686 /nfs/dbraw/zinc/29/46/86/169294686.db2.gz FYJRCRIPVDMJKI-UHFFFAOYSA-N 0 0 192.218 0.217 40 0 ACABRN Nc1ccc2c(c1)S(=O)(=O)N=CN2 85223755 169294726 /nfs/dbraw/zinc/29/47/26/169294726.db2.gz VYELVDIXBRKOMJ-UHFFFAOYSA-N 0 0 197.219 0.411 40 0 ACABRN Nc1ccc2c(c1)C[C@]([NH3+])(C(=O)[O-])C2 4202845 169294859 /nfs/dbraw/zinc/29/48/59/169294859.db2.gz NGAQLBGINSJLFL-JTQLQIEISA-N 0 0 192.218 0.150 40 0 ACABRN Nc1ccc2c(c1)C[C@@]([NH3+])(C(=O)[O-])C2 4202846 169294976 /nfs/dbraw/zinc/29/49/76/169294976.db2.gz NGAQLBGINSJLFL-SNVBAGLBSA-N 0 0 192.218 0.150 40 0 ACABRN Nc1ccc2c(c1F)C(=O)NC2 82049844 169295148 /nfs/dbraw/zinc/29/51/48/169295148.db2.gz LGFBJXHYYVVUNM-UHFFFAOYSA-N 0 0 166.155 0.651 40 0 ACABRN Nc1ccc2cnn(CCO)c2c1 11757162 169295370 /nfs/dbraw/zinc/29/53/70/169295370.db2.gz BMCWDEPZFRKGKB-UHFFFAOYSA-N 0 0 177.207 0.611 40 0 ACABRN Nc1ccc2oc(N)nc2c1 16970335 169295382 /nfs/dbraw/zinc/29/53/82/169295382.db2.gz KGVVXUNDDIZWEL-UHFFFAOYSA-N 0 0 149.153 0.992 40 0 ACABRN Nc1ccc2cncnc2n1 39052874 169295507 /nfs/dbraw/zinc/29/55/07/169295507.db2.gz SZWAMIJZBXMYDW-UHFFFAOYSA-N 0 0 146.153 0.607 40 0 ACABRN Nc1ccc2ncnc(N)c2c1 6257760 169295714 /nfs/dbraw/zinc/29/57/14/169295714.db2.gz RNWDENXDCQXZLH-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 in-vitro ACABRN Nc1cccc(-n2cc(CO)nn2)c1 62430683 169295825 /nfs/dbraw/zinc/29/58/25/169295825.db2.gz XPFIHLROYAKRIM-UHFFFAOYSA-N 0 0 190.206 0.342 40 0 ACABRN Nc1cccc(-n2ncc(N)n2)c1 5589073 169295937 /nfs/dbraw/zinc/29/59/37/169295937.db2.gz MRQAYKOPIVUEMU-UHFFFAOYSA-N 0 0 175.195 0.432 40 0 ACABRN Nc1ccc2ncn(CCO)c2c1 223767408 169296019 /nfs/dbraw/zinc/29/60/19/169296019.db2.gz NZLXLBWPWBRATQ-UHFFFAOYSA-N 0 0 177.207 0.611 40 0 ACABRN Nc1cccc(-n2nncc2CO)c1 225766801 169296139 /nfs/dbraw/zinc/29/61/39/169296139.db2.gz LZOCRIIZRHLZJX-UHFFFAOYSA-N 0 0 190.206 0.342 40 0 ACABRN Nc1ccc2nccnc2c1N 378411 169296141 /nfs/dbraw/zinc/29/61/41/169296141.db2.gz WSXWWSVHGUNCAF-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 ACABRN Nc1cccc(P(N)(N)=O)c1 1683209 169296313 /nfs/dbraw/zinc/29/63/13/169296313.db2.gz MRHMGYYQHFADBB-UHFFFAOYSA-N 0 0 171.140 0.005 40 0 ACABRN Nc1cccc(Cn2ccnn2)c1 72226080 169296539 /nfs/dbraw/zinc/29/65/39/169296539.db2.gz HUPWURLXXFQEKJ-UHFFFAOYSA-N 0 0 174.207 0.909 40 0 ACABRN Nc1cccc(N2C(=O)C=CC2=O)c1 5898807 169296583 /nfs/dbraw/zinc/29/65/83/169296583.db2.gz TZRNBHFCAHXUFB-UHFFFAOYSA-N 0 0 188.186 0.698 40 0 ACABRN Nc1cccc(N2CC(O)C2)c1 107120373 169296633 /nfs/dbraw/zinc/29/66/33/169296633.db2.gz QYUOZRXWQSJSGF-UHFFFAOYSA-N 0 0 164.208 0.450 40 0 ACABRN Nc1cccc2c1C(=O)C(=O)N2 66338945 169297294 /nfs/dbraw/zinc/29/72/94/169297294.db2.gz MQRCEPSCJLYNKO-UHFFFAOYSA-N 0 0 162.148 0.404 40 0 ACABRN Nc1cccc2c(=O)[nH]cnc12 34363712 169297300 /nfs/dbraw/zinc/29/73/00/169297300.db2.gz PYVNSJBGHICCFN-UHFFFAOYSA-N 0 0 161.164 0.505 40 0 ACABRN Nc1cccc2c1CCOC2=O 95933099 169297426 /nfs/dbraw/zinc/29/74/26/169297426.db2.gz AMUHXYUXPWMUHU-UHFFFAOYSA-N 0 0 163.176 0.982 40 0 ACABRN Nc1cccc2[nH]c(=O)cnc12 45823639 169297594 /nfs/dbraw/zinc/29/75/94/169297594.db2.gz UNKJKGPIDUUPDM-UHFFFAOYSA-N 0 0 161.164 0.505 40 0 ACABRN Nc1cccc2c1O[C@@H](CO)CC2 57348679 169297632 /nfs/dbraw/zinc/29/76/32/169297632.db2.gz BSOSDEWIHMYVGP-MRVPVSSYSA-N 0 0 179.219 0.955 40 0 ACABRN Nc1cccc2c1O[C@H](CO)CC2 57348675 169297842 /nfs/dbraw/zinc/29/78/42/169297842.db2.gz BSOSDEWIHMYVGP-QMMMGPOBSA-N 0 0 179.219 0.955 40 0 ACABRN Nc1cccc2[nH][nH]c(=O)c12 14985566 169297863 /nfs/dbraw/zinc/29/78/63/169297863.db2.gz WXOHKLHBFVRPFS-UHFFFAOYSA-N 0 0 149.153 0.851 40 0 in-vitro ACABRN Nc1cccc2c(=O)cn[nH]c12 225743779 169298026 /nfs/dbraw/zinc/29/80/26/169298026.db2.gz UTHUWCXWBBGGIV-UHFFFAOYSA-N 0 0 161.164 0.918 40 0 ACABRN Nc1ccccc1N1CCNC1=O 20213175 169298400 /nfs/dbraw/zinc/29/84/00/169298400.db2.gz VOHCFTKQSBOKET-UHFFFAOYSA-N 0 0 177.207 0.798 40 0 ACABRN Nc1ccccc1C[C@@H]([NH3+])C(=O)[O-] 1594971 169298412 /nfs/dbraw/zinc/29/84/12/169298412.db2.gz DJZAVKNBQZFEAL-MRVPVSSYSA-N 0 0 180.207 0.223 40 0 ACABRN Nc1ccccc1C[C@H]([NH3+])C(=O)[O-] 5933912 169298791 /nfs/dbraw/zinc/29/87/91/169298791.db2.gz DJZAVKNBQZFEAL-QMMMGPOBSA-N 0 0 180.207 0.223 40 0 ACABRN Nc1ccccc1C(=O)n1cnnc1 22127179 169298892 /nfs/dbraw/zinc/29/88/92/169298892.db2.gz SMSVYMXBZXDEJV-UHFFFAOYSA-N 0 0 188.190 0.549 40 0 ACABRN Nc1ccccc1-n1cnc(CO)c1 217749005 169298931 /nfs/dbraw/zinc/29/89/31/169298931.db2.gz LHLXBIYFOKZXEZ-UHFFFAOYSA-N 0 0 189.218 0.947 40 0 ACABRN Nc1ccnc(F)c1N 39116705 169299154 /nfs/dbraw/zinc/29/91/54/169299154.db2.gz IPXZXBOPZPVJHP-UHFFFAOYSA-N 0 0 127.122 0.385 40 0 ACABRN Nc1ccn(Cn2cc(Cl)cn2)n1 2535114 169299200 /nfs/dbraw/zinc/29/92/00/169299200.db2.gz PNJUDAUIINDGRD-UHFFFAOYSA-N 0 0 197.629 0.821 40 0 ACABRN Nc1ccn(C[C@H]2CCCO2)n1 37418644 169299217 /nfs/dbraw/zinc/29/92/17/169299217.db2.gz FHQGSEBZDFRYSB-SSDOTTSWSA-N 0 0 167.212 0.644 40 0 ACABRN Nc1ccn(C[C@@H]2CCCO2)n1 37418642 169299227 /nfs/dbraw/zinc/29/92/27/169299227.db2.gz FHQGSEBZDFRYSB-ZETCQYMHSA-N 0 0 167.212 0.644 40 0 ACABRN Nc1ccn([C@H]2CCCO2)c(=O)n1 17419789 169299264 /nfs/dbraw/zinc/29/92/64/169299264.db2.gz CTIVCNGEHALOLD-SSDOTTSWSA-N 0 0 181.195 0.135 40 0 ACABRN Nc1ccn(CCCF)n1 88025216 169299310 /nfs/dbraw/zinc/29/93/10/169299310.db2.gz JSEAWODBBKUKNQ-UHFFFAOYSA-N 0 0 143.165 0.825 40 0 ACABRN Nc1ccnc(C2CCOCC2)n1 44122314 169299312 /nfs/dbraw/zinc/29/93/12/169299312.db2.gz HUFXKJVKRFXSCU-UHFFFAOYSA-N 0 0 179.223 0.953 40 0 in-vitro ACABRN Nc1ccn(CCCCO)n1 43445736 169299328 /nfs/dbraw/zinc/29/93/28/169299328.db2.gz NEFWLIASUHITTM-UHFFFAOYSA-N 0 0 155.201 0.238 40 0 ACABRN Nc1ccco1 6093512 169299513 /nfs/dbraw/zinc/29/95/13/169299513.db2.gz UTVVREMVDJTZAC-UHFFFAOYSA-N 0 0 83.090 0.862 40 0 ACABRN Nc1cccn(CC(F)F)c1=O 50445422 169299574 /nfs/dbraw/zinc/29/95/74/169299574.db2.gz ZHPOARJZMDPNJO-UHFFFAOYSA-N 0 0 174.150 0.696 40 0 ACABRN Nc1cccn(C[C@H]2CCOC2)c1=O 50445651 169299599 /nfs/dbraw/zinc/29/95/99/169299599.db2.gz XQWWDJARETYTRM-MRVPVSSYSA-N 0 0 194.234 0.467 40 0 ACABRN Nc1ccn(CC2CCOCC2)n1 52172753 169299635 /nfs/dbraw/zinc/29/96/35/169299635.db2.gz QEPILCRKOIFUEX-UHFFFAOYSA-N 0 0 181.239 0.892 40 0 ACABRN Nc1cccn(C[C@H]2CCCO2)c1=O 50445500 169299674 /nfs/dbraw/zinc/29/96/74/169299674.db2.gz DWPLWNMNCIOMMO-MRVPVSSYSA-N 0 0 194.234 0.610 40 0 ACABRN Nc1cccn(C[C@@H]2CCOC2)c1=O 50445649 169299846 /nfs/dbraw/zinc/29/98/46/169299846.db2.gz XQWWDJARETYTRM-QMMMGPOBSA-N 0 0 194.234 0.467 40 0 ACABRN Nc1ccnc(C=O)c1 59682427 169299913 /nfs/dbraw/zinc/29/99/13/169299913.db2.gz ZYUBKKLABNQIDE-UHFFFAOYSA-N 0 0 122.127 0.476 40 0 ACABRN Nc1ccn(Cc2ncccn2)n1 54459862 169299966 /nfs/dbraw/zinc/29/99/66/169299966.db2.gz VVHPFQMSFKQDBI-UHFFFAOYSA-N 0 0 175.195 0.304 40 0 in-vitro ACABRN Nc1ccn(C(F)F)c(=O)c1 96510667 169299969 /nfs/dbraw/zinc/29/99/69/169299969.db2.gz MLROLQMSAHRFGA-UHFFFAOYSA-N 0 0 160.123 0.826 40 0 ACABRN Nc1cccn(C[C@@H]2CCCO2)c1=O 50445499 169300022 /nfs/dbraw/zinc/30/00/22/169300022.db2.gz DWPLWNMNCIOMMO-QMMMGPOBSA-N 0 0 194.234 0.610 40 0 ACABRN Nc1ccn(CCn2cccn2)n1 49314518 169300154 /nfs/dbraw/zinc/30/01/54/169300154.db2.gz QSCDEFSEMSBXFB-UHFFFAOYSA-N 0 0 177.211 0.362 40 0 ACABRN Nc1cccnc1C1OCCO1 13207555 169300173 /nfs/dbraw/zinc/30/01/73/169300173.db2.gz YXLUXWLWICUJCY-UHFFFAOYSA-N 0 0 166.180 0.709 40 0 ACABRN Nc1ccn([C@@H]2CCCO2)c(=O)n1 17419786 169300174 /nfs/dbraw/zinc/30/01/74/169300174.db2.gz CTIVCNGEHALOLD-ZETCQYMHSA-N 0 0 181.195 0.135 40 0 ACABRN Nc1ccnnc1Br 71255740 169300212 /nfs/dbraw/zinc/30/02/12/169300212.db2.gz QYOMPWRHTAMYFX-UHFFFAOYSA-N 0 0 174.001 0.821 40 0 ACABRN Nc1cn(CC(F)F)nn1 86491404 169300219 /nfs/dbraw/zinc/30/02/19/169300219.db2.gz SVRPESGMNBVOQD-UHFFFAOYSA-N 0 0 148.116 0.125 40 0 ACABRN Nc1cn(CC2CC2)ccc1=O 133137731 169300291 /nfs/dbraw/zinc/30/02/91/169300291.db2.gz YYTZNPWQEOOZLP-UHFFFAOYSA-N 0 0 164.208 0.841 40 0 ACABRN Nc1cn2cccnc2n1 3218662 169300326 /nfs/dbraw/zinc/30/03/26/169300326.db2.gz BEXLKMIMUNHYTP-UHFFFAOYSA-N 0 0 134.142 0.312 40 0 ACABRN Nc1cn2ccnc2cn1 18555976 169300393 /nfs/dbraw/zinc/30/03/93/169300393.db2.gz UMJRHBACOXVNSV-UHFFFAOYSA-N 0 0 134.142 0.312 40 0 ACABRN Nc1c[nH]nc1C1CC1 42415341 169300396 /nfs/dbraw/zinc/30/03/96/169300396.db2.gz KIFCKADBPUQWKZ-UHFFFAOYSA-N 0 0 123.159 0.869 40 0 in-vitro ACABRN Nc1cn(-c2cccnc2)nn1 82405109 169300442 /nfs/dbraw/zinc/30/04/42/169300442.db2.gz DDXRFYDNRJTYDB-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1cn(CC(F)(F)F)nc1N 72339723 169300451 /nfs/dbraw/zinc/30/04/51/169300451.db2.gz RRWZEZGPZSDOJF-UHFFFAOYSA-N 0 0 180.133 0.610 40 0 ACABRN Nc1cn(CC(F)F)nc1N 72339724 169300652 /nfs/dbraw/zinc/30/06/52/169300652.db2.gz LAANYDXEGIGUEW-UHFFFAOYSA-N 0 0 162.143 0.313 40 0 ACABRN Nc1ccnn(CC2CC2)c1=O 96517608 169300665 /nfs/dbraw/zinc/30/06/65/169300665.db2.gz MQPULJHHCJAXIR-UHFFFAOYSA-N 0 0 165.196 0.236 40 0 ACABRN Nc1cn2ncsc2n1 39118503 169300771 /nfs/dbraw/zinc/30/07/71/169300771.db2.gz QFMJXNCOFUYYSP-UHFFFAOYSA-N 0 0 140.171 0.373 40 0 ACABRN Nc1ccoc1 100443285 169300778 /nfs/dbraw/zinc/30/07/78/169300778.db2.gz MUGLENOZWVKNRY-UHFFFAOYSA-N 0 0 83.090 0.862 40 0 ACABRN Nc1cc[nH+]c2cc(=O)[n-]n12 39133753 169300780 /nfs/dbraw/zinc/30/07/80/169300780.db2.gz JIRUUVRZUUVEGV-UHFFFAOYSA-N 0 0 150.141 0.017 40 0 ACABRN Nc1cn(-c2cccc(F)c2)nn1 86454080 169300990 /nfs/dbraw/zinc/30/09/90/169300990.db2.gz QAXQEJCLLAWAEK-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1cn(C2CCOCC2)nn1 86491481 169301147 /nfs/dbraw/zinc/30/11/47/169301147.db2.gz IXKUIIZFHZZSSZ-UHFFFAOYSA-N 0 0 168.200 0.212 40 0 ACABRN Nc1cn(-c2ccc(F)cc2)nn1 74306638 169301181 /nfs/dbraw/zinc/30/11/81/169301181.db2.gz WVSGTABKUZAKPY-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1cn(-c2ccccc2F)nn1 74306640 169301191 /nfs/dbraw/zinc/30/11/91/169301191.db2.gz JSJXZPWGSHKTJN-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1ccnn(C2CCOCC2)c1=O 95097630 169301226 /nfs/dbraw/zinc/30/12/26/169301226.db2.gz WSSVGDVJNDKSDX-UHFFFAOYSA-N 0 0 195.222 0.177 40 0 ACABRN Nc1cnc2nc(N)sc2c1 79052132 169301353 /nfs/dbraw/zinc/30/13/53/169301353.db2.gz RBSKGDBJNAUICC-UHFFFAOYSA-N 0 0 166.209 0.856 40 0 ACABRN Nc1cnc(OC2CCC2)nc1 50519054 169301555 /nfs/dbraw/zinc/30/15/55/169301555.db2.gz PEMJAWOSINNXOR-UHFFFAOYSA-N 0 0 165.196 0.990 40 0 ACABRN Nc1cnc2[nH]cnc2c1 18544363 169301647 /nfs/dbraw/zinc/30/16/47/169301647.db2.gz CMFKCHQBIAIHMH-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 in-vitro ACABRN Nc1cnc2ccccc2[n+]1[O-] 39134399 169301651 /nfs/dbraw/zinc/30/16/51/169301651.db2.gz ITWIHJBRZJSFPM-UHFFFAOYSA-N 0 0 161.164 0.450 40 0 ACABRN Nc1c[nH]c2ccncc2c1=O 238579422 169301761 /nfs/dbraw/zinc/30/17/61/169301761.db2.gz FHVHLQSJEKERMX-UHFFFAOYSA-N 0 0 161.164 0.918 40 0 ACABRN Nc1cnc(F)nc1 39053099 169301839 /nfs/dbraw/zinc/30/18/39/169301839.db2.gz LWQRIXAJNVYZEX-UHFFFAOYSA-N 0 0 113.095 0.198 40 0 ACABRN Nc1cnc(N)c(F)c1 71255993 169301898 /nfs/dbraw/zinc/30/18/98/169301898.db2.gz BHHJFNBTTPSMHY-UHFFFAOYSA-N 0 0 127.122 0.385 40 0 ACABRN Nc1cnc(C(F)F)nc1 258541327 169302120 /nfs/dbraw/zinc/30/21/20/169302120.db2.gz OKQAOTANEFVRIR-UHFFFAOYSA-N 0 0 145.112 0.996 40 0 ACABRN Nc1cnc2c(N)cncc2c1 253472939 169302152 /nfs/dbraw/zinc/30/21/52/169302152.db2.gz QRRLFLVKNZMNJD-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 ACABRN Nc1cnc(-n2ccnc2)nc1 40455882 169302249 /nfs/dbraw/zinc/30/22/49/169302249.db2.gz VARDYVYNVNMVON-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1cnn(-c2ccc(Cl)cn2)n1 74242940 169302324 /nfs/dbraw/zinc/30/23/24/169302324.db2.gz BOMNXZQOMNTJNT-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN Nc1cncnc1NCC1CC1 86919015 169302329 /nfs/dbraw/zinc/30/23/29/169302329.db2.gz HKFLDHQZNOLXDS-UHFFFAOYSA-N 0 0 164.212 0.881 40 0 ACABRN Nc1cnn(CCCCO)c1 43445725 169302330 /nfs/dbraw/zinc/30/23/30/169302330.db2.gz OBSUEHAJQAHGEC-UHFFFAOYSA-N 0 0 155.201 0.238 40 0 ACABRN Nc1cnccc1C(=O)NC1CC1 82299177 169302436 /nfs/dbraw/zinc/30/24/36/169302436.db2.gz IVMQAJZSSGCSBQ-UHFFFAOYSA-N 0 0 177.207 0.556 40 0 ACABRN Nc1cnccc1C(=O)c1ncc[nH]1 199711140 169302456 /nfs/dbraw/zinc/30/24/56/169302456.db2.gz CDEXKFSTTWDWJO-UHFFFAOYSA-N 0 0 188.190 0.618 40 0 ACABRN Nc1cnn(-c2ccc(F)cc2)n1 74306644 169302490 /nfs/dbraw/zinc/30/24/90/169302490.db2.gz OBYIMLBIYCXHJL-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1cncc(C(=O)NCC2CC2)c1 217726711 169302572 /nfs/dbraw/zinc/30/25/72/169302572.db2.gz MZWXXAAMYHOWSD-UHFFFAOYSA-N 0 0 191.234 0.804 40 0 ACABRN Nc1cncnc1OCC1CC1 86926640 169302590 /nfs/dbraw/zinc/30/25/90/169302590.db2.gz PTZOXRZQLQBFPE-UHFFFAOYSA-N 0 0 165.196 0.848 40 0 ACABRN Nc1cnccc1OC1COC1 95098367 169302605 /nfs/dbraw/zinc/30/26/05/169302605.db2.gz GNILDBPJTYEHKX-UHFFFAOYSA-N 0 0 166.180 0.441 40 0 ACABRN Nc1cncnc1NC1CC1 86919006 169302617 /nfs/dbraw/zinc/30/26/17/169302617.db2.gz IILBMASNFBVKTC-UHFFFAOYSA-N 0 0 150.185 0.633 40 0 ACABRN Nc1cnn(CCCF)c1 88025205 169302627 /nfs/dbraw/zinc/30/26/27/169302627.db2.gz DIJCDICQSAZRDI-UHFFFAOYSA-N 0 0 143.165 0.825 40 0 ACABRN Nc1cnc2ncncc2n1 39053769 169302645 /nfs/dbraw/zinc/30/26/45/169302645.db2.gz YJYIDNNTUMEKSG-UHFFFAOYSA-N 0 0 147.141 0.002 40 0 ACABRN Nc1cnn(CCn2cccn2)c1 49314495 169302650 /nfs/dbraw/zinc/30/26/50/169302650.db2.gz HCTZSKGMAADCKO-UHFFFAOYSA-N 0 0 177.211 0.362 40 0 ACABRN Nc1cnn(CCn2ccnc2)c1 50614941 169302684 /nfs/dbraw/zinc/30/26/84/169302684.db2.gz UBUQQWXFFICLQF-UHFFFAOYSA-N 0 0 177.211 0.362 40 0 ACABRN Nc1cnn(-c2ncccc2Cl)n1 74242941 169302689 /nfs/dbraw/zinc/30/26/89/169302689.db2.gz KTWKWBMRCSNGGD-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN Nc1cncnc1OCC(F)(F)F 86926539 169302708 /nfs/dbraw/zinc/30/27/08/169302708.db2.gz APKKPCCUYSUMHT-UHFFFAOYSA-N 0 0 193.128 1.000 40 0 ACABRN Nc1cnn(CCF)c1 87775416 169302751 /nfs/dbraw/zinc/30/27/51/169302751.db2.gz QYDRCDBDMYJZQQ-UHFFFAOYSA-N 0 0 129.138 0.435 40 0 ACABRN Nc1cncnc1OCC(F)F 95097781 169302776 /nfs/dbraw/zinc/30/27/76/169302776.db2.gz QMIRIIVRXRTJOT-UHFFFAOYSA-N 0 0 175.138 0.703 40 0 ACABRN Nc1cncc(CN2CCOCC2)c1 113892687 169302786 /nfs/dbraw/zinc/30/27/86/169302786.db2.gz QRXQWTCXGAIXTB-UHFFFAOYSA-N 0 0 193.250 0.496 40 0 ACABRN Nc1cnco1 82828774 169302827 /nfs/dbraw/zinc/30/28/27/169302827.db2.gz YBEAMOBHNFDQMM-UHFFFAOYSA-N 0 0 84.078 0.257 40 0 ACABRN Nc1c[nH]cc2ncnc1-2 39270821 169302881 /nfs/dbraw/zinc/30/28/81/169302881.db2.gz CNGXOLQQMVWLOM-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 in-vitro ACABRN Nc1cncc(C(=O)N2CCCC2)c1 77276187 169302882 /nfs/dbraw/zinc/30/28/82/169302882.db2.gz YVYNGSLMQBCIJI-UHFFFAOYSA-N 0 0 191.234 0.900 40 0 ACABRN Nc1cncnc1C(F)F 95097709 169302951 /nfs/dbraw/zinc/30/29/51/169302951.db2.gz FLIPVJAIDGCIOI-UHFFFAOYSA-N 0 0 145.112 0.996 40 0 ACABRN Nc1cnn(-c2ccccn2)n1 74341745 169303018 /nfs/dbraw/zinc/30/30/18/169303018.db2.gz QSFNUBCKVGVSDS-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1cnn(-c2ccccc2F)n1 74306642 169303051 /nfs/dbraw/zinc/30/30/51/169303051.db2.gz AJMSGTYMGCSJFB-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1cncc(F)c1N 71256154 169303079 /nfs/dbraw/zinc/30/30/79/169303079.db2.gz YJYSBVMCRWXDFP-UHFFFAOYSA-N 0 0 127.122 0.385 40 0 ACABRN Nc1cncc(C(=O)NC2CC2)c1 77266685 169303084 /nfs/dbraw/zinc/30/30/84/169303084.db2.gz HITDWKYOZVTVDX-UHFFFAOYSA-N 0 0 177.207 0.556 40 0 ACABRN Nc1cnn(-c2ccnc(F)c2)c1 72193424 169303098 /nfs/dbraw/zinc/30/30/98/169303098.db2.gz DFSBZISPABHKEW-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1csc(N2CC[C@H](O)C2)n1 103694686 169303338 /nfs/dbraw/zinc/30/33/38/169303338.db2.gz RDBKYHVSBNJNCM-YFKPBYRVSA-N 0 0 185.252 0.296 40 0 ACABRN Nc1n[nH]c2ccccc2c1=O 60116636 169303379 /nfs/dbraw/zinc/30/33/79/169303379.db2.gz VHYBSCQYICDUBD-UHFFFAOYSA-N 0 0 161.164 0.505 40 0 ACABRN Nc1csc(N2CC[C@@H](O)C2)n1 103694691 169303470 /nfs/dbraw/zinc/30/34/70/169303470.db2.gz RDBKYHVSBNJNCM-RXMQYKEDSA-N 0 0 185.252 0.296 40 0 ACABRN Nc1cnn(Cn2cc(Cl)cn2)c1 2535132 169303533 /nfs/dbraw/zinc/30/35/33/169303533.db2.gz RVRLAGSICFKOMV-UHFFFAOYSA-N 0 0 197.629 0.821 40 0 ACABRN Nc1n[nH]c2cnc(Cl)nc12 108288507 169303572 /nfs/dbraw/zinc/30/35/72/169303572.db2.gz IANFDJWAITXNJD-UHFFFAOYSA-N 0 0 169.575 0.589 40 0 ACABRN Nc1cnnc(Cl)c1N 39270590 169303609 /nfs/dbraw/zinc/30/36/09/169303609.db2.gz SAHWCNYANVMMER-UHFFFAOYSA-N 0 0 144.565 0.294 40 0 in-vitro ACABRN Nc1cnnc(Cl)n1 51039737 169303687 /nfs/dbraw/zinc/30/36/87/169303687.db2.gz LIBTZVQBVMGTQA-UHFFFAOYSA-N 0 0 130.538 0.107 40 0 ACABRN Nc1c[nH][nH]c(=S)c1=S 8616365 169303734 /nfs/dbraw/zinc/30/37/34/169303734.db2.gz FUPZEXIPARLOFH-UHFFFAOYSA-N 0 0 159.239 0.636 40 0 ACABRN Nc1[nH][nH]c2cccc(=O)c1-2 39423065 169303833 /nfs/dbraw/zinc/30/38/33/169303833.db2.gz PGBXYVFBYTUTLP-UHFFFAOYSA-N 0 0 149.153 0.851 40 0 ACABRN Nc1nc(C=O)cs1 4198792 169304290 /nfs/dbraw/zinc/30/42/90/169304290.db2.gz HFRQSYYNLPNUKI-UHFFFAOYSA-N 0 0 128.156 0.538 40 0 ACABRN Nc1nc(C(F)F)cc(=O)[nH]1 61630018 169304398 /nfs/dbraw/zinc/30/43/98/169304398.db2.gz YNJJQWGRRCQTPU-UHFFFAOYSA-N 0 0 161.111 0.290 40 0 ACABRN Nc1nc(=O)[nH]c2c1CCCC2 48564106 169304454 /nfs/dbraw/zinc/30/44/54/169304454.db2.gz HHLFUIZKSPWSPE-UHFFFAOYSA-N 0 0 165.196 0.231 40 0 ACABRN Nc1nc(=O)[nH]cc1-c1ccco1 334034 169304494 /nfs/dbraw/zinc/30/44/94/169304494.db2.gz VIKMJHVQLHZSKD-UHFFFAOYSA-N 0 0 177.163 0.612 40 0 ACABRN Nc1nc(C(F)F)c2[nH]cnc2n1 217639593 169304512 /nfs/dbraw/zinc/30/45/12/169304512.db2.gz OFHYBNIXPAYEGO-UHFFFAOYSA-N 0 0 185.137 0.873 40 0 ACABRN Nc1nc(-c2cccnc2)cc(=O)[nH]1 72417270 169304532 /nfs/dbraw/zinc/30/45/32/169304532.db2.gz NNUASXGCHDIEJA-UHFFFAOYSA-N 0 0 188.190 0.414 40 0 ACABRN Nc1nc(-c2ccc(F)cc2)cn1N 5614127 169304568 /nfs/dbraw/zinc/30/45/68/169304568.db2.gz NAHOENQRRFVZSM-UHFFFAOYSA-N 0 0 192.197 0.985 40 0 ACABRN Nc1nc(-c2ccncc2)cc(=O)[nH]1 25651 169304571 /nfs/dbraw/zinc/30/45/71/169304571.db2.gz IOKLRUQDALYCPZ-UHFFFAOYSA-N 0 0 188.190 0.414 40 0 ACABRN Nc1nc(=O)ss1 8737721 169304702 /nfs/dbraw/zinc/30/47/02/169304702.db2.gz XEDZVTRVAYFLRL-UHFFFAOYSA-N 0 0 134.185 0.147 40 0 ACABRN Nc1[nH]c(=S)nc2nc[nH]c12 4353400 169304797 /nfs/dbraw/zinc/30/47/97/169304797.db2.gz LQJZZLRZEPKRRQ-UHFFFAOYSA-N 0 0 167.197 0.598 40 0 in-vitro ACABRN Nc1nccc(=S)[nH]1 6476968 169304945 /nfs/dbraw/zinc/30/49/45/169304945.db2.gz GFVZMGHCWGEFQF-UHFFFAOYSA-N 0 0 127.172 0.721 40 0 ACABRN Nc1nc(C(F)(F)F)nc(N)c1N 1599611 169304961 /nfs/dbraw/zinc/30/49/61/169304961.db2.gz VTUKRNCUVXBFJT-UHFFFAOYSA-N 0 0 193.132 0.242 40 0 ACABRN Nc1nc(N)c2cc(C=O)ccc2n1 1872285 169305299 /nfs/dbraw/zinc/30/52/99/169305299.db2.gz DGBLFFZFXKTSMW-UHFFFAOYSA-N 0 0 188.190 0.607 40 0 ACABRN Nc1nc(N)c2nc(Cl)ccc2n1 39630465 169305325 /nfs/dbraw/zinc/30/53/25/169305325.db2.gz GNENAHOTYMCVSR-UHFFFAOYSA-N 0 0 195.613 0.843 40 0 ACABRN Nc1nc(N)nc([C@H]2C=CCCC2)n1 1673374 169305354 /nfs/dbraw/zinc/30/53/54/169305354.db2.gz YRTUTIAAXFGSAM-LURJTMIESA-N 0 0 191.238 0.860 40 0 ACABRN Nc1nc(N)nc(-c2cccnc2)n1 73282 169305412 /nfs/dbraw/zinc/30/54/12/169305412.db2.gz FVYBKHNQSAHYGJ-UHFFFAOYSA-N 0 0 188.194 0.098 40 0 ACABRN Nc1nc(Cl)ns1 104568494 169305518 /nfs/dbraw/zinc/30/55/18/169305518.db2.gz NNSYXNGGEUCWKL-UHFFFAOYSA-N 0 0 135.579 0.774 40 0 ACABRN Nc1nc2nnc(Cl)cc2c(=O)[nH]1 17111471 169305527 /nfs/dbraw/zinc/30/55/27/169305527.db2.gz HRZVNPOAYDJXRS-UHFFFAOYSA-N 0 0 197.585 0.361 40 0 ACABRN Nc1nc(N)nc([C@H]2CC=CCC2)n1 5612996 169305576 /nfs/dbraw/zinc/30/55/76/169305576.db2.gz PAHZSJACSRPPOI-LURJTMIESA-N 0 0 191.238 0.860 40 0 ACABRN Nc1nc(N)c(N)c(C(F)(F)F)n1 26438788 169305584 /nfs/dbraw/zinc/30/55/84/169305584.db2.gz ANSWIGOQAOKLRO-UHFFFAOYSA-N 0 0 193.132 0.242 40 0 ACABRN Nc1nc(Cl)cc(CO)n1 137126931 169305624 /nfs/dbraw/zinc/30/56/24/169305624.db2.gz OXNCJDVMZXVRRY-UHFFFAOYSA-N 0 0 159.576 0.205 40 0 ACABRN Nc1nc(Cl)c2n[nH]cc2n1 44137919 169305633 /nfs/dbraw/zinc/30/56/33/169305633.db2.gz VDEKWYOMNWUSOI-UHFFFAOYSA-N 0 0 169.575 0.589 40 0 ACABRN Nc1nc(N)nc(-c2ccco2)n1 1666713 169305718 /nfs/dbraw/zinc/30/57/18/169305718.db2.gz ZIXSZSGPTZTMBU-UHFFFAOYSA-N 0 0 177.167 0.296 40 0 ACABRN Nc1nc(Cl)c(Cl)nc1N 1754748 169305736 /nfs/dbraw/zinc/30/57/36/169305736.db2.gz AARIMSUCMQEYOO-UHFFFAOYSA-N 0 0 179.010 0.948 40 0 ACABRN Nc1nc(N)nc([C@@H]2C=CCCC2)n1 3654408 169305758 /nfs/dbraw/zinc/30/57/58/169305758.db2.gz YRTUTIAAXFGSAM-ZCFIWIBFSA-N 0 0 191.238 0.860 40 0 ACABRN Nc1n[nH]c(CN2CCCCC2)n1 225970479 169305811 /nfs/dbraw/zinc/30/58/11/169305811.db2.gz AITXYISQJQBVCV-UHFFFAOYSA-N 0 0 181.243 0.373 40 0 ACABRN Nc1nc(Cl)ccc1CO 75543902 169305830 /nfs/dbraw/zinc/30/58/30/169305830.db2.gz FJGSHZIXUIHUFP-UHFFFAOYSA-N 0 0 158.588 0.810 40 0 ACABRN Nc1nc(N)c2cc(F)ccc2n1 5974325 169305883 /nfs/dbraw/zinc/30/58/83/169305883.db2.gz MFEFVGSUKKCJMU-UHFFFAOYSA-N 0 0 178.170 0.933 40 0 ACABRN Nc1nc(N)c2ccc(F)cc2n1 5974326 169305903 /nfs/dbraw/zinc/30/59/03/169305903.db2.gz CGOMDINHOSZLAP-UHFFFAOYSA-N 0 0 178.170 0.933 40 0 ACABRN Nc1nc(F)cc(F)c1N 71255779 169305921 /nfs/dbraw/zinc/30/59/21/169305921.db2.gz ASCPXWLJHXAGFP-UHFFFAOYSA-N 0 0 145.112 0.524 40 0 ACABRN Nc1nc(Cl)c(Cl)c(N)[n+]1[O-] 1722931 169305931 /nfs/dbraw/zinc/30/59/31/169305931.db2.gz LCFOJGXDPUIIQP-UHFFFAOYSA-N 0 0 195.009 0.186 40 0 ACABRN Nc1nc(N)c(N)c(C(F)F)n1 217639474 169305953 /nfs/dbraw/zinc/30/59/53/169305953.db2.gz ZFFYGPXWEFBDET-UHFFFAOYSA-N 0 0 175.142 0.161 40 0 ACABRN Nc1nc(=O)cc(NC2CCCC2)[nH]1 17316566 169305967 /nfs/dbraw/zinc/30/59/67/169305967.db2.gz XQYIBHPUKPFWDA-UHFFFAOYSA-N 0 0 194.238 0.707 40 0 ACABRN Nc1nc(Cl)ncc1C=O 95764141 169306121 /nfs/dbraw/zinc/30/61/21/169306121.db2.gz OECXFKRCZAGHDF-UHFFFAOYSA-N 0 0 157.560 0.525 40 0 ACABRN Nc1nc(N)nc([C@@H]2CC=CCC2)n1 5612981 169306157 /nfs/dbraw/zinc/30/61/57/169306157.db2.gz PAHZSJACSRPPOI-ZCFIWIBFSA-N 0 0 191.238 0.860 40 0 ACABRN Nc1nc(N)sc(=S)n1 18182268 169306189 /nfs/dbraw/zinc/30/61/89/169306189.db2.gz WNRBYKQZZRSEDI-UHFFFAOYSA-N 0 0 160.227 0.432 40 0 ACABRN Nc1nc(Cl)nc(Cl)c1N 1677683 169306198 /nfs/dbraw/zinc/30/61/98/169306198.db2.gz VJVAQTIZGIIBCM-UHFFFAOYSA-N 0 0 179.010 0.948 40 0 ACABRN Nc1nc(N)c(C=O)c(Cl)n1 1680342 169306237 /nfs/dbraw/zinc/30/62/37/169306237.db2.gz FJRYLFSXNGBELH-UHFFFAOYSA-N 0 0 172.575 0.107 40 0 ACABRN Nc1n[nH]c([C@@H](O)c2ccccc2)n1 40163925 169306505 /nfs/dbraw/zinc/30/65/05/169306505.db2.gz HQSCIANPQWDEFX-ZETCQYMHSA-N 0 0 190.206 0.469 40 0 ACABRN Nc1n[nH]c([C@H](N)c2ccccc2)n1 41050706 169306535 /nfs/dbraw/zinc/30/65/35/169306535.db2.gz FKFZOEBSCVGUEC-SSDOTTSWSA-N 0 0 189.222 0.435 40 0 ACABRN Nc1n[nH]c([C@H](O)c2ccccc2)n1 40163926 169306600 /nfs/dbraw/zinc/30/66/00/169306600.db2.gz HQSCIANPQWDEFX-SSDOTTSWSA-N 0 0 190.206 0.469 40 0 ACABRN Nc1nc2cc(Cl)ccc2n1N 8652769 169306648 /nfs/dbraw/zinc/30/66/48/169306648.db2.gz BWPDDCOWXFNALZ-UHFFFAOYSA-N 0 0 182.614 0.986 40 0 ACABRN Nc1nc2nc(N)[nH]c2c(=S)[nH]1 17289229 169306659 /nfs/dbraw/zinc/30/66/59/169306659.db2.gz BJIUPQWGYKDQNO-UHFFFAOYSA-N 0 0 182.212 0.180 40 0 ACABRN Nc1n[nH]c([C@@H](N)c2ccccc2)n1 41050705 169306829 /nfs/dbraw/zinc/30/68/29/169306829.db2.gz FKFZOEBSCVGUEC-ZETCQYMHSA-N 0 0 189.222 0.435 40 0 ACABRN Nc1nc2c(Cl)nccn2n1 112958502 169306927 /nfs/dbraw/zinc/30/69/27/169306927.db2.gz AKEJQBRNKKIWIQ-UHFFFAOYSA-N 0 0 169.575 0.360 40 0 ACABRN Nc1n[nH]c(SC(F)F)n1 37037691 169307147 /nfs/dbraw/zinc/30/71/47/169307147.db2.gz WEQSENNXWGUIAC-UHFFFAOYSA-N 0 0 166.156 0.702 40 0 ACABRN Nc1nc(O)cc(=S)[nH]1 8615481 169307275 /nfs/dbraw/zinc/30/72/75/169307275.db2.gz DANMWFUINURCJB-UHFFFAOYSA-N 0 0 143.171 0.053 40 0 ACABRN Nc1nc2c(O)cccn2n1 82729121 169307369 /nfs/dbraw/zinc/30/73/69/169307369.db2.gz DHZJZGXTSGNISR-UHFFFAOYSA-N 0 0 150.141 0.017 40 0 ACABRN Nc1nc2c(O)cccc2[nH]c1=O 40448356 169307379 /nfs/dbraw/zinc/30/73/79/169307379.db2.gz XAHSYCVRKXYTQU-UHFFFAOYSA-N 0 0 177.163 0.211 40 0 ACABRN Nc1nc2sccn2c1N 90588059 169307472 /nfs/dbraw/zinc/30/74/72/169307472.db2.gz WBESVFNRHDMHBS-UHFFFAOYSA-N 0 0 154.198 0.560 40 0 ACABRN Nc1nc2cccc(F)n2n1 238611138 169307491 /nfs/dbraw/zinc/30/74/91/169307491.db2.gz AZYWKGMQTJBPBN-UHFFFAOYSA-N 0 0 152.132 0.451 40 0 ACABRN Nc1ncc(C=O)c(Cl)n1 40448288 169307519 /nfs/dbraw/zinc/30/75/19/169307519.db2.gz HQPIRYBQWBFUSV-UHFFFAOYSA-N 0 0 157.560 0.525 40 0 ACABRN Nc1[nH]c(CCCC(=O)[O-])c[nH+]1 39132691 169307535 /nfs/dbraw/zinc/30/75/35/169307535.db2.gz YRSKJEDJLMFDRH-UHFFFAOYSA-N 0 0 169.184 0.399 40 0 ACABRN Nc1nc2cccc(O)c2[nH]c1=O 40448361 169307596 /nfs/dbraw/zinc/30/75/96/169307596.db2.gz SJJYQFMKSQCRIY-UHFFFAOYSA-N 0 0 177.163 0.211 40 0 ACABRN Nc1nc2ncnc(N)c2s1 25503104 169307672 /nfs/dbraw/zinc/30/76/72/169307672.db2.gz GUAFRDFLFKZWEG-UHFFFAOYSA-N 0 0 167.197 0.251 40 0 ACABRN Nc1ncc(CCCO)s1 44396019 169307756 /nfs/dbraw/zinc/30/77/56/169307756.db2.gz PIHPJQDSCKYATK-UHFFFAOYSA-N 0 0 158.226 0.650 40 0 ACABRN Nc1nc2ncncc2s1 90602051 169307881 /nfs/dbraw/zinc/30/78/81/169307881.db2.gz CXBFPLGYOUJUKC-UHFFFAOYSA-N 0 0 152.182 0.669 40 0 ACABRN Nc1nc(=O)c2sccc2[nH]1 44628874 169308056 /nfs/dbraw/zinc/30/80/56/169308056.db2.gz JWPXRGTYKVODRC-UHFFFAOYSA-N 0 0 167.193 0.567 40 0 ACABRN Nc1nc2nonc2nc1Cl 3121914 169308078 /nfs/dbraw/zinc/30/80/78/169308078.db2.gz FROWCIZOWJECDC-UHFFFAOYSA-N 0 0 171.547 0.248 40 0 ACABRN Nc1[nH]c2c(C(=O)[O-])cccc2[nH+]1 45821087 169308086 /nfs/dbraw/zinc/30/80/86/169308086.db2.gz ORQYHFUZYZIZKG-UHFFFAOYSA-N 0 0 177.163 0.843 40 0 ACABRN Nc1nc[nH]c(=S)c1NC=O 1692278 169308097 /nfs/dbraw/zinc/30/80/97/169308097.db2.gz AAOWNUIHRMLOAX-UHFFFAOYSA-N 0 0 170.197 0.290 40 0 ACABRN Nc1nc[nH]c1C(=O)N1CCCC1 1696775 169308201 /nfs/dbraw/zinc/30/82/01/169308201.db2.gz BCTKLWHOWGYBFD-UHFFFAOYSA-N 0 0 180.211 0.228 40 0 ACABRN Nc1nc2n(n1)CCCCS2 137641337 169308337 /nfs/dbraw/zinc/30/83/37/169308337.db2.gz SCUCYKCVRGQOIL-UHFFFAOYSA-N 0 0 170.241 0.746 40 0 ACABRN Nc1ncc2[nH]c(=S)[nH]c2n1 1693117 169308646 /nfs/dbraw/zinc/30/86/46/169308646.db2.gz LBQXTJSCTWFWNY-UHFFFAOYSA-N 0 0 167.197 0.224 40 0 ACABRN Nc1ncc2c(n1)SCC2 1703705 169308765 /nfs/dbraw/zinc/30/87/65/169308765.db2.gz ODGPJWHSJJPIMH-UHFFFAOYSA-N 0 0 153.210 0.707 40 0 ACABRN Nc1ncc2c(n1)OCCC2 39415196 169308846 /nfs/dbraw/zinc/30/88/46/169308846.db2.gz HEXMKDMJESAIEX-UHFFFAOYSA-N 0 0 151.169 0.384 40 0 ACABRN Nc1ncc(F)c(F)c1O 21981831 169308925 /nfs/dbraw/zinc/30/89/25/169308925.db2.gz GBGDJDUQWKADHB-UHFFFAOYSA-N 0 0 146.096 0.648 40 0 ACABRN Nc1nccc2c[nH]nc12 34408015 169308949 /nfs/dbraw/zinc/30/89/49/169308949.db2.gz SGFRUQZYZBPQCJ-UHFFFAOYSA-N 0 0 134.142 0.540 40 0 in-vitro ACABRN Nc1ncc2c(n1)CSCC2=O 106617 169309038 /nfs/dbraw/zinc/30/90/38/169309038.db2.gz DZICRCXDUGFNSG-UHFFFAOYSA-N 0 0 181.220 0.488 40 0 ACABRN Nc1[nH]ccc2nc(C=O)cc1-2 95935516 169309040 /nfs/dbraw/zinc/30/90/40/169309040.db2.gz YTJSCLQGTFKMGJ-UHFFFAOYSA-N 0 0 161.164 0.958 40 0 ACABRN Nc1ncccc1-c1nnco1 114752884 169309194 /nfs/dbraw/zinc/30/91/94/169309194.db2.gz WXHUTGNEPROUKK-UHFFFAOYSA-N 0 0 162.152 0.714 40 0 ACABRN Nc1nccc(N2CCCC2)n1 40543256 169309361 /nfs/dbraw/zinc/30/93/61/169309361.db2.gz LKQBPINQCZDQBX-UHFFFAOYSA-N 0 0 164.212 0.659 40 0 ACABRN Nc1nccnc1N1CCCC1 15864704 169309554 /nfs/dbraw/zinc/30/95/54/169309554.db2.gz ZHZCCBLCVMEAPB-UHFFFAOYSA-N 0 0 164.212 0.659 40 0 ACABRN Nc1ncnc2nccnc12 1691172 169309575 /nfs/dbraw/zinc/30/95/75/169309575.db2.gz VFATYAVSACUHHG-UHFFFAOYSA-N 0 0 147.141 0.002 40 0 ACABRN Nc1ncnn1-c1cccc(F)c1 54404563 169309606 /nfs/dbraw/zinc/30/96/06/169309606.db2.gz KRIIGALVKKBUGZ-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN Nc1ncccc1[C@@H]1CCCN1C=O 72212405 169309762 /nfs/dbraw/zinc/30/97/62/169309762.db2.gz MUOQCVDVLBTQFO-VIFPVBQESA-N 0 0 191.234 0.957 40 0 ACABRN Nc1ncnc2ccncc12 20981115 169309843 /nfs/dbraw/zinc/30/98/43/169309843.db2.gz GTLNHEXHXYAMKA-UHFFFAOYSA-N 0 0 146.153 0.607 40 0 ACABRN Nc1ncn(-c2ncccc2F)n1 54701158 169309861 /nfs/dbraw/zinc/30/98/61/169309861.db2.gz OFBREVGULAOKJQ-UHFFFAOYSA-N 0 0 179.158 0.384 40 0 in-vitro ACABRN Nc1ncnc2snnc12 1674122 169309947 /nfs/dbraw/zinc/30/99/47/169309947.db2.gz ZPUBWKZQTAXUPN-UHFFFAOYSA-N 0 0 153.170 0.064 40 0 ACABRN Nc1ncnc2c1NC(=O)CS2 217467624 169310052 /nfs/dbraw/zinc/31/00/52/169310052.db2.gz UTGWUHDOBVSEAX-UHFFFAOYSA-N 0 0 182.208 0.103 40 0 ACABRN Nc1ncnc2c1CN(C1CC1)CC2 72221041 169310159 /nfs/dbraw/zinc/31/01/59/169310159.db2.gz INMPDPDPJZHEGU-UHFFFAOYSA-N 0 0 190.250 0.579 40 0 ACABRN Nc1ncn2c3c(nc2n1)CCC3 40175501 169310234 /nfs/dbraw/zinc/31/02/34/169310234.db2.gz BLCKQEJKDPMHSW-UHFFFAOYSA-N 0 0 175.195 0.195 40 0 ACABRN Nc1ncnc2[nH]cc(F)c12 95930409 169310264 /nfs/dbraw/zinc/31/02/64/169310264.db2.gz UCGRFJIOSICVNN-UHFFFAOYSA-N 0 0 152.132 0.679 40 0 ACABRN Nc1ncnc2ocnc12 1615910 169310300 /nfs/dbraw/zinc/31/03/00/169310300.db2.gz GJDZQWVZICYPIT-UHFFFAOYSA-N 0 0 136.114 0.200 40 0 ACABRN Nc1ncn(CC2CCOCC2)n1 52172756 169310372 /nfs/dbraw/zinc/31/03/72/169310372.db2.gz KPKIJCFWPSEILB-UHFFFAOYSA-N 0 0 182.227 0.287 40 0 ACABRN Nc1ncccc1[C@H]1CCCN1C=O 72212406 169310387 /nfs/dbraw/zinc/31/03/87/169310387.db2.gz MUOQCVDVLBTQFO-SECBINFHSA-N 0 0 191.234 0.957 40 0 ACABRN Nc1ncnc(N)c1Br 1020105 169310392 /nfs/dbraw/zinc/31/03/92/169310392.db2.gz WEQDWMONNXSLMK-UHFFFAOYSA-N 0 0 189.016 0.404 40 0 ACABRN Nc1ncnc(N)c1N=O 4558794 169310403 /nfs/dbraw/zinc/31/04/03/169310403.db2.gz XOUCPTSENBHIRW-UHFFFAOYSA-N 0 0 139.118 0.039 40 0 ACABRN Nc1ncn2c1CCCC2 26046794 169310406 /nfs/dbraw/zinc/31/04/06/169310406.db2.gz LKIDTXAPPFZFBP-UHFFFAOYSA-N 0 0 137.186 0.802 40 0 ACABRN Nc1ncnc(C(F)F)c1N 217642214 169310410 /nfs/dbraw/zinc/31/04/10/169310410.db2.gz FYHFETWAVOZNQC-UHFFFAOYSA-N 0 0 160.127 0.579 40 0 ACABRN Nc1nnn2c1CCCC2 26047110 169310641 /nfs/dbraw/zinc/31/06/41/169310641.db2.gz RPGBCBFXPNYJQU-UHFFFAOYSA-N 0 0 138.174 0.197 40 0 ACABRN Nc1nn(CC(F)F)c2nccnc12 95097573 169310710 /nfs/dbraw/zinc/31/07/10/169310710.db2.gz WUUFDNFIMQRJFL-UHFFFAOYSA-N 0 0 199.164 0.674 40 0 ACABRN Nc1nnc(Cc2ccccc2)n1N 16952811 169310726 /nfs/dbraw/zinc/31/07/26/169310726.db2.gz QREFEUAJVQZHRI-UHFFFAOYSA-N 0 0 189.222 0.165 40 0 ACABRN Nc1nn(-c2ccccn2)nc1Cl 89262602 169310743 /nfs/dbraw/zinc/31/07/43/169310743.db2.gz QYZSMRICSOWBRH-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN Nc1nnc2ccc(Cl)cc2[n+]1[O-] 1613451 169310784 /nfs/dbraw/zinc/31/07/84/169310784.db2.gz RMSPNCFFXZAZGI-UHFFFAOYSA-N 0 0 196.597 0.499 40 0 ACABRN Nc1[nH+][n-]c(Cl)c2ncnc1-2 45821170 169310889 /nfs/dbraw/zinc/31/08/89/169310889.db2.gz JEJJYFAFEJXLLV-UHFFFAOYSA-N 0 0 169.575 0.589 40 0 ACABRN Nc1nnc(Cl)c2nccnc12 40538777 169310923 /nfs/dbraw/zinc/31/09/23/169310923.db2.gz NHGUMABOTRZDSC-UHFFFAOYSA-N 0 0 181.586 0.655 40 0 ACABRN Nc1nn2nnnc2c2ccccc12 17063210 169310933 /nfs/dbraw/zinc/31/09/33/169310933.db2.gz YJIJBAZOBFQSPK-UHFFFAOYSA-N 0 0 186.178 0.255 40 0 ACABRN Nc1ncnn1C1CCCC1 54404582 169310961 /nfs/dbraw/zinc/31/09/61/169310961.db2.gz FZKLTKOUEAYICH-UHFFFAOYSA-N 0 0 152.201 0.975 40 0 ACABRN Nc1nnc2[nH]c3ccccc3n12 33373815 169310997 /nfs/dbraw/zinc/31/09/97/169310997.db2.gz YWSZTLIOGISVFW-UHFFFAOYSA-N 0 0 173.179 0.793 40 0 ACABRN Nc1nnc2cc(F)ccc2n1 1557543 169311069 /nfs/dbraw/zinc/31/10/69/169311069.db2.gz GESXCEBKIYUDJL-UHFFFAOYSA-N 0 0 164.143 0.746 40 0 ACABRN Nc1nnc(-c2ccccc2)nn1 1585246 169311102 /nfs/dbraw/zinc/31/11/02/169311102.db2.gz SRKIOURBMJJDMZ-UHFFFAOYSA-N 0 0 173.179 0.516 40 0 ACABRN Nc1nnc2ccc(Cl)cn12 107320578 169311309 /nfs/dbraw/zinc/31/13/09/169311309.db2.gz ARWKEXIWIQDXOG-UHFFFAOYSA-N 0 0 168.587 0.965 40 0 ACABRN Nc1nc(OCc2ccccc2)n[nH]1 225970233 169311379 /nfs/dbraw/zinc/31/13/79/169311379.db2.gz FDQBQSNAUDKFPK-UHFFFAOYSA-N 0 0 190.206 0.966 40 0 ACABRN Nc1n[n-]c2cc(=O)ccc-2[nH+]1 40435214 169311382 /nfs/dbraw/zinc/31/13/82/169311382.db2.gz HUJVEXOUCQWRFM-UHFFFAOYSA-N 0 0 162.152 0.313 40 0 ACABRN Nc1nnn(-c2ccccc2)n1 17105037 169311384 /nfs/dbraw/zinc/31/13/84/169311384.db2.gz CCGRYVAYKAMETC-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN Nc1nncc2occc12 225756693 169311393 /nfs/dbraw/zinc/31/13/93/169311393.db2.gz BMUOCWHMAVCCNI-UHFFFAOYSA-N 0 0 135.126 0.805 40 0 ACABRN Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 62522420 169311556 /nfs/dbraw/zinc/31/15/56/169311556.db2.gz KMCUIAXPPVWBTF-UHFFFAOYSA-N 0 0 198.247 0.674 40 0 in-vitro ACABRN Nc1nonc1N[C@H]1CCCC(=O)C1 19973996 169311913 /nfs/dbraw/zinc/31/19/13/169311913.db2.gz MGJRRSPJJXOCSY-YFKPBYRVSA-N 0 0 196.210 0.575 40 0 ACABRN Nc1nonc1-c1noc(C2CC2)n1 89263563 169311980 /nfs/dbraw/zinc/31/19/80/169311980.db2.gz YSAGOZOSKQVUJC-UHFFFAOYSA-N 0 0 193.166 0.579 40 0 ACABRN Nc1nsc(Cl)n1 17061322 169312055 /nfs/dbraw/zinc/31/20/55/169312055.db2.gz NFTFDFKYEZGUFM-UHFFFAOYSA-N 0 0 135.579 0.774 40 0 ACABRN Nc1nonc1N[C@@H]1CCCC(=O)C1 19973995 169312082 /nfs/dbraw/zinc/31/20/82/169312082.db2.gz MGJRRSPJJXOCSY-RXMQYKEDSA-N 0 0 196.210 0.575 40 0 ACABRN Nc1nnnn1NCc1ccsc1 7601449 169312089 /nfs/dbraw/zinc/31/20/89/169312089.db2.gz DVTXATXFMBEGQQ-UHFFFAOYSA-N 0 0 196.239 0.061 40 0 ACABRN Nc1nnnn1C1CCCCC1 8642346 169312150 /nfs/dbraw/zinc/31/21/50/169312150.db2.gz WZIGNHMHBWERIQ-UHFFFAOYSA-N 0 0 167.216 0.761 40 0 ACABRN Nc1nonc1[C@H](O)c1ccccc1 368800 169312196 /nfs/dbraw/zinc/31/21/96/169312196.db2.gz XMJDQQVVTRVSRN-MRVPVSSYSA-N 0 0 191.190 0.734 40 0 ACABRN Nc1nnnn1-c1cccc(Cl)c1 8642345 169312220 /nfs/dbraw/zinc/31/22/20/169312220.db2.gz FKGBDTAREVJBGX-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN Nc1noc(-c2ccco2)n1 82539281 169312269 /nfs/dbraw/zinc/31/22/69/169312269.db2.gz ANLUPWJFEWKAJU-UHFFFAOYSA-N 0 0 151.125 0.912 40 0 in-vitro ACABRN Nc1nonc1N1CCCCC1 322796 169312292 /nfs/dbraw/zinc/31/22/92/169312292.db2.gz RVSIGDHRHURXCQ-UHFFFAOYSA-N 0 0 168.200 0.642 40 0 ACABRN Nc1nonc1[C@@H](O)c1ccccc1 368799 169312345 /nfs/dbraw/zinc/31/23/45/169312345.db2.gz XMJDQQVVTRVSRN-QMMMGPOBSA-N 0 0 191.190 0.734 40 0 ACABRN Nc1nonc1C1CC1 67173013 169312377 /nfs/dbraw/zinc/31/23/77/169312377.db2.gz DQFNVMXJZWPRNQ-UHFFFAOYSA-N 0 0 125.131 0.529 40 0 ACABRN Nc1nnnc2ccccc12 20981139 169312415 /nfs/dbraw/zinc/31/24/15/169312415.db2.gz KFTFNTPGDZCQSP-UHFFFAOYSA-N 0 0 146.153 0.607 40 0 ACABRN Nc1nnnn1NCc1cccs1 7601746 169312429 /nfs/dbraw/zinc/31/24/29/169312429.db2.gz DLRDBOYBMLYOHR-UHFFFAOYSA-N 0 0 196.239 0.061 40 0 ACABRN Nc1nnnn1CCc1ccccc1 1712723 169312460 /nfs/dbraw/zinc/31/24/60/169312460.db2.gz JPARUEJWUXBHAC-UHFFFAOYSA-N 0 0 189.222 0.498 40 0 ACABRN Nc1nnn2ccccc12 26049865 169312512 /nfs/dbraw/zinc/31/25/12/169312512.db2.gz OKYJIZUTFNEELS-UHFFFAOYSA-N 0 0 134.142 0.312 40 0 ACABRN Nn1c([C@H]2CCOC2)n[nH]c1=S 48628121 169312742 /nfs/dbraw/zinc/31/27/42/169312742.db2.gz XSXPABGEYJXEDG-BYPYZUCNSA-N 0 0 186.240 0.158 40 0 ACABRN Nn1c([C@@H]2CCOC2)n[nH]c1=S 48628119 169312855 /nfs/dbraw/zinc/31/28/55/169312855.db2.gz XSXPABGEYJXEDG-SCSAIBSYSA-N 0 0 186.240 0.158 40 0 ACABRN Nn1cc(-c2ccccc2)nn1 3190882 169312868 /nfs/dbraw/zinc/31/28/68/169312868.db2.gz NBWJADJGFOTPOK-UHFFFAOYSA-N 0 0 160.180 0.659 40 0 ACABRN Nn1c(C2CC2)nnc1C1CC1 225148530 169312930 /nfs/dbraw/zinc/31/29/30/169312930.db2.gz NWBQXQDLYPIPAU-UHFFFAOYSA-N 0 0 164.212 0.747 40 0 ACABRN Nn1nnc(-c2ccccc2)n1 1564373 169312954 /nfs/dbraw/zinc/31/29/54/169312954.db2.gz SAMZJHKVTAZLPV-UHFFFAOYSA-N 0 0 161.168 0.054 40 0 ACABRN Nn1c(NCCO)nc2ccccc21 2066486 169312967 /nfs/dbraw/zinc/31/29/67/169312967.db2.gz WEPSBBLMZSEJNU-UHFFFAOYSA-N 0 0 192.222 0.154 40 0 ACABRN O=CCCCO 100329703 169313078 /nfs/dbraw/zinc/31/30/78/169313078.db2.gz OZCRKDNRAAKDAN-HNQUOIGGSA-N 0 0 88.106 0.441 40 0 ACABRN Nn1nnnc1-c1ccccc1 1564374 169313093 /nfs/dbraw/zinc/31/30/93/169313093.db2.gz NWOANCZCVIUCTG-UHFFFAOYSA-N 0 0 161.168 0.054 40 0 ACABRN Nn1cc2sccc2n1 334093 169313241 /nfs/dbraw/zinc/31/32/41/169313241.db2.gz DCSTXMVVMJUPMR-UHFFFAOYSA-N 0 0 139.183 0.812 40 0 ACABRN Nn1cc(-c2ccc(F)cc2)nn1 16429602 169313503 /nfs/dbraw/zinc/31/35/03/169313503.db2.gz RQMNIWGPTMNXLX-UHFFFAOYSA-N 0 0 178.170 0.798 40 0 ACABRN O=C(C1CC1)N1CCC(O)CC1 19780627 169315785 /nfs/dbraw/zinc/31/57/85/169315785.db2.gz PGYJQTDVXDWHTC-UHFFFAOYSA-N 0 0 169.224 0.380 40 0 ACABRN O=C(C1CC1)N1CCC[C@@H](O)C1 35186903 169315789 /nfs/dbraw/zinc/31/57/89/169315789.db2.gz SQMPLOHSELXRBH-MRVPVSSYSA-N 0 0 169.224 0.380 40 0 ACABRN O=C(C1CC1)N1CCC[C@@H](CO)C1 19780944 169315808 /nfs/dbraw/zinc/31/58/08/169315808.db2.gz YAEKDGNZUQBZDY-MRVPVSSYSA-N 0 0 183.251 0.627 40 0 ACABRN O=C(C1CC1)N1CC[C@H]2O[C@H]2C1 95097610 169315940 /nfs/dbraw/zinc/31/59/40/169315940.db2.gz AFQUGFZOWPOSBR-SFYZADRCSA-N 0 0 167.208 0.396 40 0 ACABRN O=C(C1CC1)N1CCSCC1 70226980 169315944 /nfs/dbraw/zinc/31/59/44/169315944.db2.gz JATRMCJFJFVNCF-UHFFFAOYSA-N 0 0 171.265 0.972 40 0 ACABRN O=C(C1CC1)N1CCC[C@H](O)C1 35186902 169316043 /nfs/dbraw/zinc/31/60/43/169316043.db2.gz SQMPLOHSELXRBH-QMMMGPOBSA-N 0 0 169.224 0.380 40 0 ACABRN O=C(C1CC1)N1CCC[C@H](CO)C1 19780945 169316049 /nfs/dbraw/zinc/31/60/49/169316049.db2.gz YAEKDGNZUQBZDY-QMMMGPOBSA-N 0 0 183.251 0.627 40 0 ACABRN O=C(C1CC1)N1CCC(CO)CC1 19780837 169316541 /nfs/dbraw/zinc/31/65/41/169316541.db2.gz HJNFSJVIXSZFEC-UHFFFAOYSA-N 0 0 183.251 0.627 40 0 ACABRN O=C(C1CC1)N1Cc2cncnc2C1 96098258 169316652 /nfs/dbraw/zinc/31/66/52/169316652.db2.gz NBZPVGFBZWFJIE-UHFFFAOYSA-N 0 0 189.218 0.729 40 0 ACABRN O=C(C1CC1)N1CC[C@@H]2O[C@@H]2C1 95097609 169316703 /nfs/dbraw/zinc/31/67/03/169316703.db2.gz AFQUGFZOWPOSBR-JGVFFNPUSA-N 0 0 167.208 0.396 40 0 ACABRN O=C(CO)Cc1ccccc1F 50161291 169319939 /nfs/dbraw/zinc/31/99/39/169319939.db2.gz SCRBFIAXKXVJHD-UHFFFAOYSA-N 0 0 168.167 0.930 40 0 ACABRN O=C(CNc1ccccc1)N1CC1 1682669 169319969 /nfs/dbraw/zinc/31/99/69/169319969.db2.gz JMYVPEIOUVXYOK-UHFFFAOYSA-N 0 0 176.219 0.941 40 0 ACABRN O=C(CNCCO)c1ccco1 79436026 169320186 /nfs/dbraw/zinc/32/01/86/169320186.db2.gz KAJFPRQWGGRFAI-UHFFFAOYSA-N 0 0 169.180 0.044 40 0 ACABRN O=C(CN1CCCC1=O)N1CCCC1 34801174 169320255 /nfs/dbraw/zinc/32/02/55/169320255.db2.gz JMLOSNBBHGEQED-UHFFFAOYSA-N 0 0 196.250 0.231 40 0 ACABRN O=C(CNC1CC1)c1cnccn1 79438477 169320491 /nfs/dbraw/zinc/32/04/91/169320491.db2.gz PLHJKMJUWCQIAS-UHFFFAOYSA-N 0 0 177.207 0.411 40 0 ACABRN O=C(CNCCO)c1cccs1 95628124 169320576 /nfs/dbraw/zinc/32/05/76/169320576.db2.gz WBULAHGRSRXXNR-UHFFFAOYSA-N 0 0 185.248 0.513 40 0 ACABRN O=C(CN1CCC=C(F)C1)N1CCC1 334227168 169320639 /nfs/dbraw/zinc/32/06/39/169320639.db2.gz FJLDSFCNYJDVQA-UHFFFAOYSA-N 0 0 198.241 0.778 40 0 ACABRN O=C(CNCc1ccco1)NC1CC1 4894553 169320710 /nfs/dbraw/zinc/32/07/10/169320710.db2.gz HUYOGUQLYREWKM-UHFFFAOYSA-N 0 0 194.234 0.648 40 0 ACABRN O=C(CO)c1ccccn1 34069399 169321453 /nfs/dbraw/zinc/32/14/53/169321453.db2.gz BQQLUQRZQOODGQ-UHFFFAOYSA-N 0 0 137.138 0.257 40 0 ACABRN O=C(CO)c1cccc(C(=O)CO)c1 3845172 169321491 /nfs/dbraw/zinc/32/14/91/169321491.db2.gz VBFCHMCVAZSGHA-UHFFFAOYSA-N 0 0 194.186 0.037 40 0 ACABRN O=C(CO)c1ccncc1 2524970 169321507 /nfs/dbraw/zinc/32/15/07/169321507.db2.gz GVONKSJMCMQBFG-UHFFFAOYSA-N 0 0 137.138 0.257 40 0 ACABRN O=C(CO)c1ccc(O)cc1 13542648 169321516 /nfs/dbraw/zinc/32/15/16/169321516.db2.gz KLAKIAVEMQMVBT-UHFFFAOYSA-N 0 0 152.149 0.567 40 0 endogenous,in-man ACABRN O=C(CO)c1cccnc1 45787087 169321652 /nfs/dbraw/zinc/32/16/52/169321652.db2.gz APHOGJYLIQFYOL-UHFFFAOYSA-N 0 0 137.138 0.257 40 0 ACABRN O=C(CO)OC1CCCCC1 1695291 169321691 /nfs/dbraw/zinc/32/16/91/169321691.db2.gz SYNLVXCQXYVPOA-UHFFFAOYSA-N 0 0 158.197 0.855 40 0 ACABRN O=C(CO)[C@H]1C[C@@H]2CC[C@H]1C2 1585931 169321816 /nfs/dbraw/zinc/32/18/16/169321816.db2.gz JNYDFCWVCLIBDF-CSMHCCOUSA-N 0 0 154.209 0.984 40 0 ACABRN O=C(CO)[C@@H]1C[C@H]2C=C[C@@H]1C2 5600774 169321928 /nfs/dbraw/zinc/32/19/28/169321928.db2.gz ZLNQXDOEGPAEBF-XLPZGREQSA-N 0 0 152.193 0.760 40 0 ACABRN O=C(CO)[C@H]1C[C@H]2C=C[C@@H]1C2 1618344 169321999 /nfs/dbraw/zinc/32/19/99/169321999.db2.gz ZLNQXDOEGPAEBF-RNJXMRFFSA-N 0 0 152.193 0.760 40 0 ACABRN O=C(CO)[C@H]1C[C@H]2CC[C@@H]1C2 5552410 169322053 /nfs/dbraw/zinc/32/20/53/169322053.db2.gz JNYDFCWVCLIBDF-RNJXMRFFSA-N 0 0 154.209 0.984 40 0 ACABRN O=C(CSCCO)N1CCCC1 35113144 169322105 /nfs/dbraw/zinc/32/21/05/169322105.db2.gz RALBHBYBOYKLCZ-UHFFFAOYSA-N 0 0 189.280 0.334 40 0 ACABRN O=C(CO)c1cccs1 105284067 169322238 /nfs/dbraw/zinc/32/22/38/169322238.db2.gz RWYQCSIKKZSICV-UHFFFAOYSA-N 0 0 142.179 0.923 40 0 ACABRN O=C(Cc1cccs1)NCCCO 19780781 169323176 /nfs/dbraw/zinc/32/31/76/169323176.db2.gz WJPHOBPBGUYYPY-UHFFFAOYSA-N 0 0 199.275 0.789 40 0 ACABRN O=C(Cc1cccc(F)c1)NCCO 19934872 169323334 /nfs/dbraw/zinc/32/33/34/169323334.db2.gz OSRNXSKPKBTHGF-UHFFFAOYSA-N 0 0 197.209 0.477 40 0 ACABRN O=C(N1CCCC1)N1CC1 329788162 169325169 /nfs/dbraw/zinc/32/51/69/169325169.db2.gz VEUGCWFDXXTORP-UHFFFAOYSA-N 0 0 140.186 0.518 40 0 ACABRN O=C(NC1CC1)c1ccc[n+]([O-])c1 46085425 169325700 /nfs/dbraw/zinc/32/57/00/169325700.db2.gz BDRUKDZNKWUWRB-UHFFFAOYSA-N 0 0 178.191 0.212 40 0 ACABRN O=C(NC1=NCCS1)c1ccn[nH]1 51331141 169325759 /nfs/dbraw/zinc/32/57/59/169325759.db2.gz JDYJOSWEVMGNOQ-UHFFFAOYSA-N 0 0 196.235 0.242 40 0 ACABRN O=C(NC1CC1)C1CC1 390968 169325793 /nfs/dbraw/zinc/32/57/93/169325793.db2.gz HCCHMKIFYLZSOQ-UHFFFAOYSA-N 0 0 125.171 0.675 40 0 ACABRN O=C(NC/C=C\CO)c1ccccc1 17176785 169325820 /nfs/dbraw/zinc/32/58/20/169325820.db2.gz RMVHXXQSKYWSDW-PLNGDYQASA-N 0 0 191.230 0.965 40 0 ACABRN O=C(NC1CC1)c1cccc[n+]1[O-] 46085428 169325832 /nfs/dbraw/zinc/32/58/32/169325832.db2.gz LMVOOFUMHZXEGZ-UHFFFAOYSA-N 0 0 178.191 0.212 40 0 ACABRN O=C(NC(=O)C1CC1)C1CC1 1727756 169325932 /nfs/dbraw/zinc/32/59/32/169325932.db2.gz RLPDHOAILQJTHX-UHFFFAOYSA-N 0 0 153.181 0.449 40 0 ACABRN O=C(NC/C=C/CO)c1ccccc1 1614423 169326138 /nfs/dbraw/zinc/32/61/38/169326138.db2.gz RMVHXXQSKYWSDW-SNAWJCMRSA-N 0 0 191.230 0.965 40 0 ACABRN O=C(NC1CC1)C(=O)N1CCCCC1 6295593 169326293 /nfs/dbraw/zinc/32/62/93/169326293.db2.gz GSDVDWUTUUMHPZ-UHFFFAOYSA-N 0 0 196.250 0.278 40 0 ACABRN O=C(NC1CC1)c1[nH]ncc1Cl 32611214 169326323 /nfs/dbraw/zinc/32/63/23/169326323.db2.gz UBWDDLQBTYZNHK-UHFFFAOYSA-N 0 0 185.614 0.955 40 0 ACABRN O=C(NC1CC1)c1cnco1 82298957 169326344 /nfs/dbraw/zinc/32/63/44/169326344.db2.gz VJJKJRGEWUYLPI-UHFFFAOYSA-N 0 0 152.153 0.567 40 0 ACABRN O=C(NC1CC1)c1cc[n+]([O-])cc1 46085424 169326365 /nfs/dbraw/zinc/32/63/65/169326365.db2.gz QDNKULSVIVUTLS-UHFFFAOYSA-N 0 0 178.191 0.212 40 0 ACABRN O=C(NC1CC1)c1cn[nH]c1 36164861 169326431 /nfs/dbraw/zinc/32/64/31/169326431.db2.gz PTLBEXZFXKJPNC-UHFFFAOYSA-N 0 0 151.169 0.302 40 0 ACABRN O=C(NC1CCCC1)N1CC[C@@H](O)C1 82432432 169326708 /nfs/dbraw/zinc/32/67/08/169326708.db2.gz ZCIPUVKLFWAZCN-SECBINFHSA-N 0 0 198.266 0.705 40 0 ACABRN O=C(NC1CCCC1)N1CC[C@H](O)C1 82432427 169326717 /nfs/dbraw/zinc/32/67/17/169326717.db2.gz ZCIPUVKLFWAZCN-VIFPVBQESA-N 0 0 198.266 0.705 40 0 ACABRN O=C(NC1CCCC1)C(=O)NC1CC1 8737286 169327276 /nfs/dbraw/zinc/32/72/76/169327276.db2.gz PRZSVKDQWGEXSI-UHFFFAOYSA-N 0 0 196.250 0.324 40 0 ACABRN O=C(NCC1CC1)NC1CCOCC1 253472279 169327640 /nfs/dbraw/zinc/32/76/40/169327640.db2.gz LESBUMHWHDZWAA-UHFFFAOYSA-N 0 0 198.266 0.875 40 0 ACABRN O=C(NCC1CC1)[C@@H]1CCOC1 306401070 169327841 /nfs/dbraw/zinc/32/78/41/169327841.db2.gz PMJTZWZMSNRJLP-MRVPVSSYSA-N 0 0 169.224 0.549 40 0 ACABRN O=C(NCC1(CO)CC1)c1ccco1 49029941 169327854 /nfs/dbraw/zinc/32/78/54/169327854.db2.gz CKZCZQHPIQYREV-UHFFFAOYSA-N 0 0 195.218 0.782 40 0 ACABRN O=C(NCC1CC1)[C@H]1CCOC1 306401071 169327996 /nfs/dbraw/zinc/32/79/96/169327996.db2.gz PMJTZWZMSNRJLP-QMMMGPOBSA-N 0 0 169.224 0.549 40 0 ACABRN O=C(NCC1CC1)N1CCOCC1 135909683 169328529 /nfs/dbraw/zinc/32/85/29/169328529.db2.gz HYSHYHDACWSWPV-UHFFFAOYSA-N 0 0 184.239 0.438 40 0 ACABRN O=C(NCO)c1ccc(O)cc1 35585935 169328577 /nfs/dbraw/zinc/32/85/77/169328577.db2.gz SUKYINQMCMORSG-UHFFFAOYSA-N 0 0 167.164 0.072 40 0 ACABRN O=C(NCCCO)c1cccc(F)c1 6224947 169328642 /nfs/dbraw/zinc/32/86/42/169328642.db2.gz BEIFCYRNPPWGJO-UHFFFAOYSA-N 0 0 197.209 0.938 40 0 ACABRN O=C(NCCO)c1cccs1 19780723 169328651 /nfs/dbraw/zinc/32/86/51/169328651.db2.gz PAFNNSFZSJSSEY-UHFFFAOYSA-N 0 0 171.221 0.470 40 0 ACABRN O=C(NCCO)c1ccccc1F 5583663 169328670 /nfs/dbraw/zinc/32/86/70/169328670.db2.gz ASAALTBFTYNVBS-UHFFFAOYSA-N 0 0 183.182 0.548 40 0 ACABRN O=C(NCCCO)c1ccccc1F 12020056 169328713 /nfs/dbraw/zinc/32/87/13/169328713.db2.gz CLQRSNAFKLDCMI-UHFFFAOYSA-N 0 0 197.209 0.938 40 0 ACABRN O=C(NCCO)c1ccco1 6093491 169328760 /nfs/dbraw/zinc/32/87/60/169328760.db2.gz XKWFESAEHWOKSH-UHFFFAOYSA-N 0 0 155.153 0.002 40 0 ACABRN O=C(NCCO)c1ccc(F)cc1 6321903 169328784 /nfs/dbraw/zinc/32/87/84/169328784.db2.gz IAZWUUAUGQPWHG-UHFFFAOYSA-N 0 0 183.182 0.548 40 0 ACABRN O=C(NCCCO)c1cccnc1 2665458 169328828 /nfs/dbraw/zinc/32/88/28/169328828.db2.gz DXFBTJMJKOUGFE-UHFFFAOYSA-N 0 0 180.207 0.194 40 0 ACABRN O=C(NCCCn1ccnc1)C1CC1 5942418 169329002 /nfs/dbraw/zinc/32/90/02/169329002.db2.gz GIUCTBSOLWHNRS-UHFFFAOYSA-N 0 0 193.250 0.799 40 0 ACABRN O=C(NCCO)c1cccc(F)c1 5428317 169329020 /nfs/dbraw/zinc/32/90/20/169329020.db2.gz HXBJFGKEUHGRLN-UHFFFAOYSA-N 0 0 183.182 0.548 40 0 ACABRN O=C(NCCCO)c1ccco1 6889223 169329095 /nfs/dbraw/zinc/32/90/95/169329095.db2.gz KZRKJOUTZRVZQZ-UHFFFAOYSA-N 0 0 169.180 0.392 40 0 ACABRN O=C(NCCO)Nc1ccccc1F 1640282 169329441 /nfs/dbraw/zinc/32/94/41/169329441.db2.gz FXVGSVZBSONMPB-UHFFFAOYSA-N 0 0 198.197 0.940 40 0 ACABRN O=C(NC[C@@H]1CO1)C1CCC1 95096978 169329776 /nfs/dbraw/zinc/32/97/76/169329776.db2.gz GCPPVLBBPFGAEG-SSDOTTSWSA-N 0 0 155.197 0.302 40 0 ACABRN O=C(NC[C@@H]1CCCO1)NC1CC1 36178858 169329951 /nfs/dbraw/zinc/32/99/51/169329951.db2.gz JIQBPKRQYFZCRL-QMMMGPOBSA-N 0 0 184.239 0.627 40 0 ACABRN O=C(NC[C@H]1CCCO1)NC1CC1 36178855 169330051 /nfs/dbraw/zinc/33/00/51/169330051.db2.gz JIQBPKRQYFZCRL-MRVPVSSYSA-N 0 0 184.239 0.627 40 0 ACABRN O=C(NC[C@H]1CO1)C1CCC1 95096979 169330066 /nfs/dbraw/zinc/33/00/66/169330066.db2.gz GCPPVLBBPFGAEG-ZETCQYMHSA-N 0 0 155.197 0.302 40 0 ACABRN O=C(NC[C@@H]1CCCO1)C1CC1 5898562 169330071 /nfs/dbraw/zinc/33/00/71/169330071.db2.gz XWRJJSNRJZLSKA-QMMMGPOBSA-N 0 0 169.224 0.692 40 0 ACABRN O=C(NC[C@H]1CCCO1)c1cnco1 82302529 169330158 /nfs/dbraw/zinc/33/01/58/169330158.db2.gz DQGSGIILZPQTMG-SSDOTTSWSA-N 0 0 196.206 0.583 40 0 ACABRN O=C(NC[C@H]1CCCO1)C1CC1 5898350 169330179 /nfs/dbraw/zinc/33/01/79/169330179.db2.gz XWRJJSNRJZLSKA-MRVPVSSYSA-N 0 0 169.224 0.692 40 0 ACABRN O=C(NC[C@@H]1CCCO1)c1cnco1 82302527 169330193 /nfs/dbraw/zinc/33/01/93/169330193.db2.gz DQGSGIILZPQTMG-ZETCQYMHSA-N 0 0 196.206 0.583 40 0 ACABRN O=C(N[C@@H]1CCCC[C@H]1O)C1CC1 6158142 169331159 /nfs/dbraw/zinc/33/11/59/169331159.db2.gz ZHUHARNVVYTXJY-RKDXNWHRSA-N 0 0 183.251 0.816 40 0 ACABRN O=C(N[C@@H]1CCCC[C@@H]1O)C1CC1 6158136 169331340 /nfs/dbraw/zinc/33/13/40/169331340.db2.gz ZHUHARNVVYTXJY-BDAKNGLRSA-N 0 0 183.251 0.816 40 0 ACABRN O=C(N[C@H]1CCCC[C@@H]1O)C1CC1 6158139 169332227 /nfs/dbraw/zinc/33/22/27/169332227.db2.gz ZHUHARNVVYTXJY-IUCAKERBSA-N 0 0 183.251 0.816 40 0 ACABRN O=C(N[C@H]1CCCC[C@H]1O)C1CC1 6158145 169332630 /nfs/dbraw/zinc/33/26/30/169332630.db2.gz ZHUHARNVVYTXJY-DTWKUNHWSA-N 0 0 183.251 0.816 40 0 ACABRN O=C(Nc1nccs1)c1nc[nH]n1 5605231 169332935 /nfs/dbraw/zinc/33/29/35/169332935.db2.gz ACIFMVMFPWEOPJ-UHFFFAOYSA-N 0 0 195.207 0.514 40 0 ACABRN O=C(Nn1cnnc1)C1CCCCC1 5522137 169333189 /nfs/dbraw/zinc/33/31/89/169333189.db2.gz QYXUBODTDGBNQC-UHFFFAOYSA-N 0 0 194.238 0.929 40 0 ACABRN O=C(Nc1nc[nH]n1)C(F)(F)F 5510755 169333524 /nfs/dbraw/zinc/33/35/24/169333524.db2.gz YZJAOMRBFRWXNC-UHFFFAOYSA-N 0 0 180.089 0.306 40 0 ACABRN O=C(Nc1nc[nH]n1)c1ccco1 6221989 169333585 /nfs/dbraw/zinc/33/35/85/169333585.db2.gz GNJFSZCYTUBPDS-UHFFFAOYSA-N 0 0 178.151 0.650 40 0 ACABRN O=C(Nc1nccnc1F)C1CC1 91252469 169333654 /nfs/dbraw/zinc/33/36/54/169333654.db2.gz HBTXFYOXQXBZFL-UHFFFAOYSA-N 0 0 181.170 0.964 40 0 ACABRN O=C(Nc1cnccn1)C(F)(F)F 1698216 169333710 /nfs/dbraw/zinc/33/37/10/169333710.db2.gz KDOPMJSLFQNWGE-UHFFFAOYSA-N 0 0 191.112 0.977 40 0 in-vitro ACABRN O=C([O-])/C=C/Cn1ccnc1 49934301 169334008 /nfs/dbraw/zinc/33/40/08/169334008.db2.gz VXWSRTMTHBTIOJ-OWOJBTEDSA-N 0 0 152.153 0.524 40 0 ACABRN O=C([O-])/C=C/[n+]1ccccc1 5678436 169334498 /nfs/dbraw/zinc/33/44/98/169334498.db2.gz GBPHRCOPOBJOJR-QPJJXVBHSA-O 0 0 150.157 0.529 40 0 ACABRN O=C([O-])/C=C1/C[NH+]2CCC1CC2 87000833 169335144 /nfs/dbraw/zinc/33/51/44/169335144.db2.gz HMBAIVPRKWEZCY-YVMONPNESA-N 0 0 167.208 0.723 40 0 ACABRN O=C([O-])/C=C1\C[NH+]2CCC1CC2 20440273 169335427 /nfs/dbraw/zinc/33/54/27/169335427.db2.gz HMBAIVPRKWEZCY-VMPITWQZSA-N 0 0 167.208 0.723 40 0 in-vitro ACABRN O=C([O-])C12CCC(CC1)[NH2+]C2 75772410 169335711 /nfs/dbraw/zinc/33/57/11/169335711.db2.gz XDGLNYVLTDUSHG-UHFFFAOYSA-N 0 0 155.197 0.603 40 0 ACABRN O=C([O-])C12CCC(CC1)[NH2+]2 11804135 169335824 /nfs/dbraw/zinc/33/58/24/169335824.db2.gz DXJLLSBTGVSGQP-UHFFFAOYSA-N 0 0 141.170 0.356 40 0 ACABRN O=C([O-])C12CC(C(F)(F)F)(C[NH2+]1)C2 47844955 169336087 /nfs/dbraw/zinc/33/60/87/169336087.db2.gz XRVRWZGQQKRCEH-UHFFFAOYSA-N 0 0 195.140 0.756 40 0 ACABRN O=C([O-])C1C[C@@H]2CC[C@H](C1)[NH2+]2 84310660 169336383 /nfs/dbraw/zinc/33/63/83/169336383.db2.gz VVZNPWRETVLXPA-DGUCWDHESA-N 0 0 155.197 0.602 40 0 ACABRN O=C([O-])C1CC2(CC[NH2+]C2)C1 76590632 169336873 /nfs/dbraw/zinc/33/68/73/169336873.db2.gz JQCRUNOOEZBCLL-UHFFFAOYSA-N 0 0 155.197 0.461 40 0 ACABRN O=C([O-])CCC[NH2+]C[C@H]1CCCO1 22122909 169337228 /nfs/dbraw/zinc/33/72/28/169337228.db2.gz WNEOITJEJNJZIL-MRVPVSSYSA-N 0 0 187.239 0.620 40 0 ACABRN O=C([O-])CCC[NH2+]C[C@@H]1CCCO1 22122905 169337701 /nfs/dbraw/zinc/33/77/01/169337701.db2.gz WNEOITJEJNJZIL-QMMMGPOBSA-N 0 0 187.239 0.620 40 0 ACABRN O=C([O-])CCNC1=[NH+]CCCC1 40163968 169338439 /nfs/dbraw/zinc/33/84/39/169338439.db2.gz ZUHSOPWTJOHOCI-UHFFFAOYSA-N 0 0 170.212 0.633 40 0 ACABRN O=C([O-])CCSC1=[NH+]CCN1 31924832 169338864 /nfs/dbraw/zinc/33/88/64/169338864.db2.gz KSMUGJQFOMFNHC-UHFFFAOYSA-N 0 0 174.225 0.154 40 0 in-vitro ACABRN O=C([O-])CC[C@H]1[NH2+]CCCO1 1619143 169339626 /nfs/dbraw/zinc/33/96/26/169339626.db2.gz ZISUKBGPMJZWRO-LURJTMIESA-N 0 0 159.185 0.187 40 0 ACABRN O=C([O-])CCc1cc2c(o1)CC[NH2+]C2 96509845 169339641 /nfs/dbraw/zinc/33/96/41/169339641.db2.gz HMSWVDSOMQTBLW-UHFFFAOYSA-N 0 0 195.218 0.943 40 0 ACABRN O=C([O-])CC[C@@H]1[NH2+]CCCO1 5160985 169339649 /nfs/dbraw/zinc/33/96/49/169339649.db2.gz ZISUKBGPMJZWRO-ZCFIWIBFSA-N 0 0 159.185 0.187 40 0 ACABRN O=C([O-])C[N@@H+]1CCN2CCCC[C@H]2C1 39321262 169339838 /nfs/dbraw/zinc/33/98/38/169339838.db2.gz OZGBQDAQVJWCNU-VIFPVBQESA-N 0 0 198.266 0.241 40 0 ACABRN O=C([O-])C[NH+]1C2CCC1CC2 64874281 169340587 /nfs/dbraw/zinc/34/05/87/169340587.db2.gz WVMVUCYGRXQROF-UHFFFAOYSA-N 0 0 155.197 0.698 40 0 ACABRN O=C([O-])C[N@@H+]1C[C@H]2CC[C@@H]1C2 19093620 169340644 /nfs/dbraw/zinc/34/06/44/169340644.db2.gz UUDNITWWYBIYOX-NKWVEPMBSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])C[NH2+]Cc1ccc(O)cc1 36723310 169340909 /nfs/dbraw/zinc/34/09/09/169340909.db2.gz BUOQVRZPWJORPW-UHFFFAOYSA-N 0 0 181.191 0.566 40 0 ACABRN O=C([O-])C[NH2+]Cc1ccccc1F 4670114 169340981 /nfs/dbraw/zinc/34/09/81/169340981.db2.gz IHEGXQRJGUZMSF-UHFFFAOYSA-N 0 0 183.182 1.000 40 0 ACABRN O=C([O-])C[NH2+]C1CCC(=O)CC1 79390299 169340996 /nfs/dbraw/zinc/34/09/96/169340996.db2.gz NUHBVWKTEJNULY-UHFFFAOYSA-N 0 0 171.196 0.172 40 0 ACABRN O=C([O-])C[NH2+]Cc1ccsc1 36723229 169341175 /nfs/dbraw/zinc/34/11/75/169341175.db2.gz NYJPCMJQMRPDTI-UHFFFAOYSA-N 0 0 171.221 0.922 40 0 ACABRN O=C([O-])C[NH2+]Cc1cncs1 54770454 169341460 /nfs/dbraw/zinc/34/14/60/169341460.db2.gz SGPDTHLRKTTYLH-UHFFFAOYSA-N 0 0 172.209 0.317 40 0 ACABRN O=C([O-])C[NH2+]C1=CCC=CC1 100497510 169341471 /nfs/dbraw/zinc/34/14/71/169341471.db2.gz NWQBGEWGSWGNHQ-UHFFFAOYSA-N 0 0 153.181 0.895 40 0 ACABRN O=C([O-])Cc1[nH+]cn2ccccc12 82398874 169345275 /nfs/dbraw/zinc/34/52/75/169345275.db2.gz JEMDEAVAGNHCJX-UHFFFAOYSA-N 0 0 176.175 0.961 40 0 ACABRN O=C([O-])[C@@H]1CCC2(CCC2)[NH2+]1 84304493 169346664 /nfs/dbraw/zinc/34/66/64/169346664.db2.gz FWDYSHUATQNBEN-LURJTMIESA-N 0 0 155.197 0.746 40 0 ACABRN O=C([O-])[C@@H]1CCC2(CCOCC2)[NH2+]1 82392800 169347054 /nfs/dbraw/zinc/34/70/54/169347054.db2.gz XXPMSRKJQZYENR-ZETCQYMHSA-N 0 0 185.223 0.372 40 0 ACABRN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCC[C@H]21 107457357 169347640 /nfs/dbraw/zinc/34/76/40/169347640.db2.gz KARONYXSIZOSBJ-XLPZGREQSA-N 0 0 169.224 0.849 40 0 ACABRN O=C([O-])[C@@H]1CC[N@@H+](C2CC2)C1 61989268 169347784 /nfs/dbraw/zinc/34/77/84/169347784.db2.gz JHMCPKJOECQNOB-ZCFIWIBFSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@@H]1CC[N@@H+]1C1CC1 6185551 169348029 /nfs/dbraw/zinc/34/80/29/169348029.db2.gz QDRPFOSMXOKQSS-LURJTMIESA-N 0 0 141.170 0.308 40 0 ACABRN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCC[C@H]21 216594973 169348040 /nfs/dbraw/zinc/34/80/40/169348040.db2.gz KARONYXSIZOSBJ-RNJXMRFFSA-N 0 0 169.224 0.849 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H](F)CC[NH2+]1 39065948 169348449 /nfs/dbraw/zinc/34/84/49/169348449.db2.gz OLYSVYSYOXVFEP-WHFBIAKZSA-N 0 0 147.149 0.161 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H](N2CCCCC2)C[NH2+]1 59480849 169348615 /nfs/dbraw/zinc/34/86/15/169348615.db2.gz NPZYGMDQFMWGGJ-BDAKNGLRSA-N 0 0 198.266 0.287 40 0 ACABRN O=C([O-])[C@@H]1C[NH2+]C[C@H](F)C1 39088289 169348776 /nfs/dbraw/zinc/34/87/76/169348776.db2.gz ABCIBAVERQIFAT-CRCLSJGQSA-N 0 0 147.149 0.019 40 0 ACABRN O=C([O-])[C@@H]1C[NH2+]C[C@@H](F)C1 79036299 169348992 /nfs/dbraw/zinc/34/89/92/169348992.db2.gz ABCIBAVERQIFAT-WHFBIAKZSA-N 0 0 147.149 0.019 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H](OC(F)(F)F)C[NH2+]1 71792890 169348994 /nfs/dbraw/zinc/34/89/94/169348994.db2.gz KNQAAVYPDKAZPC-DMTCNVIQSA-N 0 0 199.128 0.338 40 0 ACABRN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccco1 70184872 169349010 /nfs/dbraw/zinc/34/90/10/169349010.db2.gz KMTSLALPZKTAJM-NKWVEPMBSA-N 0 0 181.191 0.667 40 0 ACABRN O=C([O-])[C@@H]1C[C@H]2CCC[C@H](C2)[NH2+]1 2579345 169349472 /nfs/dbraw/zinc/34/94/72/169349472.db2.gz QRAVQKXXNYVRHI-RNJXMRFFSA-N 0 0 169.224 0.992 40 0 ACABRN O=C([O-])[C@@H]1C[C@H]2CCC[C@@H]2[NH2+]1 14983341 169349504 /nfs/dbraw/zinc/34/95/04/169349504.db2.gz OQHKEWIEKYQINX-VQVTYTSYSA-N 0 0 155.197 0.602 40 0 in-vitro ACABRN O=C([O-])[C@@H]1C[C@H]2CCC[N@@H+]2C1 20443493 169349564 /nfs/dbraw/zinc/34/95/64/169349564.db2.gz PWYVGBXGOHIGEA-RNFRBKRXSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@@H]1C[C@H](F)CC[NH2+]1 39065946 169349607 /nfs/dbraw/zinc/34/96/07/169349607.db2.gz OLYSVYSYOXVFEP-UHNVWZDZSA-N 0 0 147.149 0.161 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2CCC[C@H]2[NH2+]1 21984130 169349622 /nfs/dbraw/zinc/34/96/22/169349622.db2.gz OQHKEWIEKYQINX-XVMARJQXSA-N 0 0 155.197 0.602 40 0 in-vitro ACABRN O=C([O-])[C@@H]1C[C@H]2[C@@H]([NH2+]1)[C@@H]2C(F)(F)F 12506127 169349641 /nfs/dbraw/zinc/34/96/41/169349641.db2.gz AUALRSWGZMNLIB-KKQCNMDGSA-N 0 0 195.140 0.610 40 0 ACABRN O=C([O-])[C@@H]1C[C@H]2C(=O)CCCC[C@@H]2[NH2+]1 85344353 169349711 /nfs/dbraw/zinc/34/97/11/169349711.db2.gz BFNMYWGGLKWBGS-CSMHCCOUSA-N 0 0 197.234 0.561 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2[NH2+]1 82169930 169349810 /nfs/dbraw/zinc/34/98/10/169349810.db2.gz BFNMYWGGLKWBGS-FXQIFTODSA-N 0 0 197.234 0.561 40 0 biogenic ACABRN O=C([O-])[C@@H]1C[C@H](N2CCCCC2)C[NH2+]1 59480850 169349812 /nfs/dbraw/zinc/34/98/12/169349812.db2.gz NPZYGMDQFMWGGJ-IUCAKERBSA-N 0 0 198.266 0.287 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2CCC[N@@H+]2C1 20443483 169349873 /nfs/dbraw/zinc/34/98/73/169349873.db2.gz PWYVGBXGOHIGEA-RQJHMYQMSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 39057805 169349968 /nfs/dbraw/zinc/34/99/68/169349968.db2.gz KWRNCAUXSJOYQO-RRKCRQDMSA-N 0 0 155.197 0.459 40 0 in-vitro ACABRN O=C([O-])[C@@H]1C[C@H]2CC[NH2+]C[C@H]21 95496188 169349986 /nfs/dbraw/zinc/34/99/86/169349986.db2.gz KIYLOHWSTSEQQB-FSDSQADBSA-N 0 0 155.197 0.317 40 0 ACABRN O=C([O-])[C@@H]1[NH2+]CCc2[nH]ccc21 100910366 169349995 /nfs/dbraw/zinc/34/99/95/169349995.db2.gz OREARXYGJUDTIW-SSDOTTSWSA-N 0 0 166.180 0.286 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2[C@H]([NH2+]1)[C@H]2C(F)(F)F 12506129 169350050 /nfs/dbraw/zinc/35/00/50/169350050.db2.gz AUALRSWGZMNLIB-FCAWWPLPSA-N 0 0 195.140 0.610 40 0 ACABRN O=C([O-])[C@@H]1C[C@H](OC(F)(F)F)C[NH2+]1 71792889 169350144 /nfs/dbraw/zinc/35/01/44/169350144.db2.gz KNQAAVYPDKAZPC-IMJSIDKUSA-N 0 0 199.128 0.338 40 0 ACABRN O=C([O-])[C@@H]1[NH2+]C[C@H]2CCC[C@@H]21 102142312 169350427 /nfs/dbraw/zinc/35/04/27/169350427.db2.gz KWRNCAUXSJOYQO-DSYKOEDSSA-N 0 0 155.197 0.459 40 0 in-vitro ACABRN O=C([O-])[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 39057804 169350485 /nfs/dbraw/zinc/35/04/85/169350485.db2.gz KWRNCAUXSJOYQO-FSDSQADBSA-N 0 0 155.197 0.459 40 0 in-vitro ACABRN O=C([O-])[C@@]12C[C@@H]1CCC[NH2+]2 95532263 169351230 /nfs/dbraw/zinc/35/12/30/169351230.db2.gz CTEJCUWWERYECB-CAHLUQPWSA-N 0 0 141.170 0.213 40 0 ACABRN O=C([O-])[C@@]12C[NH2+]C[C@]1(C(F)(F)F)C2 57218843 169351298 /nfs/dbraw/zinc/35/12/98/169351298.db2.gz MGYCWFDCTCGUMV-PHDIDXHHSA-N 0 0 195.140 0.613 40 0 ACABRN O=C([O-])[C@H]1CCC2(CCOCC2)[NH2+]1 82392801 169352125 /nfs/dbraw/zinc/35/21/25/169352125.db2.gz XXPMSRKJQZYENR-SSDOTTSWSA-N 0 0 185.223 0.372 40 0 ACABRN O=C([O-])[C@H]1CCC[N@@H+]1CC1CC1 8699066 169352224 /nfs/dbraw/zinc/35/22/24/169352224.db2.gz JZKXCORAHHXBTE-MRVPVSSYSA-N 0 0 169.224 0.945 40 0 ACABRN O=C([O-])[C@H]1CCC2(CCC2)[NH2+]1 84304487 169352266 /nfs/dbraw/zinc/35/22/66/169352266.db2.gz FWDYSHUATQNBEN-ZCFIWIBFSA-N 0 0 155.197 0.746 40 0 ACABRN O=C([O-])[C@H]1CCN[C@@H]1C(F)(F)F 75422030 169352569 /nfs/dbraw/zinc/35/25/69/169352569.db2.gz ZNSRLKAYJUJFGW-IMJSIDKUSA-N 0 0 183.129 0.611 40 0 ACABRN O=C([O-])[C@H]1CC[N@@H+](C2CC2)C1 61989266 169352571 /nfs/dbraw/zinc/35/25/71/169352571.db2.gz JHMCPKJOECQNOB-LURJTMIESA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@H]1CCN[C@H]1C(F)(F)F 75422031 169352666 /nfs/dbraw/zinc/35/26/66/169352666.db2.gz ZNSRLKAYJUJFGW-IUYQGCFVSA-N 0 0 183.129 0.611 40 0 ACABRN O=C([O-])[C@H]1CC[N@@H+]1C1CC1 2525581 169353110 /nfs/dbraw/zinc/35/31/10/169353110.db2.gz QDRPFOSMXOKQSS-ZCFIWIBFSA-N 0 0 141.170 0.308 40 0 ACABRN [NH3+]C[C@H]1C[C@]1(C(=O)[O-])c1ccccc1 33882585 169218010 /nfs/dbraw/zinc/21/80/10/169218010.db2.gz RKFHJXBVMPGLRG-KOLCDFICSA-N 0 0 191.230 0.988 40 0 in-vitro ACABRN [NH3+]C[C@H]1C[C@]1(C(=O)[O-])C(F)(F)F 57218881 169218077 /nfs/dbraw/zinc/21/80/77/169218077.db2.gz QOOLRFAADJQSLZ-WUJLRWPWSA-N 0 0 183.129 0.598 40 0 ACABRN O=C([O-])[C@H]1C[C@@H](F)CC[NH2+]1 107262240 169353363 /nfs/dbraw/zinc/35/33/63/169353363.db2.gz OLYSVYSYOXVFEP-CRCLSJGQSA-N 0 0 147.149 0.161 40 0 ACABRN O=C([O-])[C@H]1C[C@@H]2CCC[C@@H]2[NH2+]1 14983340 169353442 /nfs/dbraw/zinc/35/34/42/169353442.db2.gz OQHKEWIEKYQINX-LYFYHCNISA-N 0 0 155.197 0.602 40 0 ACABRN O=C([O-])[C@H]1C[C@@H]2CCC[N@@H+]2C1 20443489 169353500 /nfs/dbraw/zinc/35/35/00/169353500.db2.gz PWYVGBXGOHIGEA-BQBZGAKWSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@H]1C[NH2+]C[C@@H](F)C1 39065960 169353582 /nfs/dbraw/zinc/35/35/82/169353582.db2.gz ABCIBAVERQIFAT-UHNVWZDZSA-N 0 0 147.149 0.019 40 0 ACABRN O=C([O-])[C@H]1C[C@@H]2CCC[C@H]2[NH2+]1 21984132 169353768 /nfs/dbraw/zinc/35/37/68/169353768.db2.gz OQHKEWIEKYQINX-RRKCRQDMSA-N 0 0 155.197 0.602 40 0 ACABRN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccco1 70184870 169354077 /nfs/dbraw/zinc/35/40/77/169354077.db2.gz KMTSLALPZKTAJM-RQJHMYQMSA-N 0 0 181.191 0.667 40 0 ACABRN O=C([O-])[C@H]1C[NH2+]C[C@H](F)C1 79036295 169354083 /nfs/dbraw/zinc/35/40/83/169354083.db2.gz ABCIBAVERQIFAT-RFZPGFLSSA-N 0 0 147.149 0.019 40 0 ACABRN O=C([O-])[C@H]1C[C@H]2CCC[C@H](C2)[NH2+]1 26893122 169354344 /nfs/dbraw/zinc/35/43/44/169354344.db2.gz QRAVQKXXNYVRHI-XLPZGREQSA-N 0 0 169.224 0.992 40 0 ACABRN O=C([O-])[C@H]1[NH2+]C[C@H]2CCC[C@@H]21 90677718 169354384 /nfs/dbraw/zinc/35/43/84/169354384.db2.gz KWRNCAUXSJOYQO-VQVTYTSYSA-N 0 0 155.197 0.459 40 0 ACABRN O=C([O-])[C@H]1C[C@H]2CCC[N@@H+]2C1 20443498 169354394 /nfs/dbraw/zinc/35/43/94/169354394.db2.gz PWYVGBXGOHIGEA-NKWVEPMBSA-N 0 0 155.197 0.555 40 0 ACABRN O=C([O-])[C@H]1C[C@H](F)CC[NH2+]1 107262235 169354493 /nfs/dbraw/zinc/35/44/93/169354493.db2.gz OLYSVYSYOXVFEP-RFZPGFLSSA-N 0 0 147.149 0.161 40 0 ACABRN O=C([O-])[C@H]1C[C@H]2C(=O)CCC[C@H]2[NH2+]1 95951333 169354501 /nfs/dbraw/zinc/35/45/01/169354501.db2.gz CNALBBGKYSDUIL-FSDSQADBSA-N 0 0 183.207 0.171 40 0 ACABRN O=C([O-])[C@H]1C[C@H](OC(F)(F)F)C[NH2+]1 71792891 169354589 /nfs/dbraw/zinc/35/45/89/169354589.db2.gz KNQAAVYPDKAZPC-IUYQGCFVSA-N 0 0 199.128 0.338 40 0 ACABRN O=C([O-])c1cc2c(o1)CC[NH2+]C2 82326781 169356240 /nfs/dbraw/zinc/35/62/40/169356240.db2.gz FBLIAQIESWJTSS-UHFFFAOYSA-N 0 0 167.164 0.624 40 0 ACABRN O=C([O-])c1cc([C@H]2CCC[NH2+]C2)[nH]n1 96516118 169356427 /nfs/dbraw/zinc/35/64/27/169356427.db2.gz NTBPBTDPDYEPEM-LURJTMIESA-N 0 0 195.222 0.575 40 0 ACABRN O=C([O-])c1cc([C@@H]2CCC[NH2+]C2)[nH]n1 96516117 169356611 /nfs/dbraw/zinc/35/66/11/169356611.db2.gz NTBPBTDPDYEPEM-ZCFIWIBFSA-N 0 0 195.222 0.575 40 0 ACABRN O=C([O-])c1ccc(C[NH2+]CCO)cc1 10473834 169357627 /nfs/dbraw/zinc/35/76/27/169357627.db2.gz TVRUEJGLPHUYKB-UHFFFAOYSA-N 0 0 195.218 0.467 40 0 ACABRN O=C([O-])c1cn(C[C@H]2CCCO2)cn1 82530988 169359452 /nfs/dbraw/zinc/35/94/52/169359452.db2.gz VJXNJZAUMPVCRY-SSDOTTSWSA-N 0 0 196.206 0.760 40 0 ACABRN O=C([O-])c1cn(C[C@@H]2CCCO2)cn1 82530987 169359746 /nfs/dbraw/zinc/35/97/46/169359746.db2.gz VJXNJZAUMPVCRY-ZETCQYMHSA-N 0 0 196.206 0.760 40 0 ACABRN O=C([O-])c1conc1[C@@H]1CCC[NH2+]1 72208418 169360431 /nfs/dbraw/zinc/36/04/31/169360431.db2.gz GHLOQFAFULVDQH-LURJTMIESA-N 0 0 182.179 0.797 40 0 ACABRN O=C([O-])c1conc1[C@H]1CCC[NH2+]1 72208419 169360768 /nfs/dbraw/zinc/36/07/68/169360768.db2.gz GHLOQFAFULVDQH-ZCFIWIBFSA-N 0 0 182.179 0.797 40 0 ACABRN O=C([O-])c1conc1[C@@H]1CCC[NH2+]C1 72208442 169360772 /nfs/dbraw/zinc/36/07/72/169360772.db2.gz QPMJHFCDXYSCHU-ZCFIWIBFSA-N 0 0 196.206 0.840 40 0 ACABRN O=C([O-])c1conc1[C@H]1CCC[NH2+]C1 72208443 169360792 /nfs/dbraw/zinc/36/07/92/169360792.db2.gz QPMJHFCDXYSCHU-LURJTMIESA-N 0 0 196.206 0.840 40 0 ACABRN O=C(OCc1ccccc1)[C@H]1CN1 44563803 169361511 /nfs/dbraw/zinc/36/15/11/169361511.db2.gz DYTLUPYGICQKHJ-SECBINFHSA-N 0 0 177.203 0.702 40 0 ACABRN O=C(Oc1ccc[nH]c1=O)C1CC1 17104594 169361613 /nfs/dbraw/zinc/36/16/13/169361613.db2.gz UORPJQWKOAMNIH-UHFFFAOYSA-N 0 0 179.175 0.690 40 0 ACABRN O=C(OCc1ccccc1)[C@@H]1CN1 44563805 169362092 /nfs/dbraw/zinc/36/20/92/169362092.db2.gz DYTLUPYGICQKHJ-VIFPVBQESA-N 0 0 177.203 0.702 40 0 ACABRN O=C(c1cc[nH]n1)N1CCC[C@H]1CF 334305209 169362469 /nfs/dbraw/zinc/36/24/69/169362469.db2.gz GGHJPUXZEVTMGX-ZETCQYMHSA-N 0 0 197.213 0.984 40 0 ACABRN O=C(c1ccc(=O)[nH]n1)N1CCCC1 70222916 169362591 /nfs/dbraw/zinc/36/25/91/169362591.db2.gz LKWPHRALGXQZLK-UHFFFAOYSA-N 0 0 193.206 0.418 40 0 ACABRN O=C(c1ccc(Cl)cc1)C(O)O 34622267 169362659 /nfs/dbraw/zinc/36/26/59/169362659.db2.gz PNGIKVGACZYRGZ-UHFFFAOYSA-N 0 0 186.594 0.833 40 0 in-vitro ACABRN O=C(c1cc[nH]n1)N1CCC[C@@H]1CF 334305208 169362718 /nfs/dbraw/zinc/36/27/18/169362718.db2.gz GGHJPUXZEVTMGX-SSDOTTSWSA-N 0 0 197.213 0.984 40 0 ACABRN O=C(c1ccc(F)c(F)c1)C(O)O 95092853 169363063 /nfs/dbraw/zinc/36/30/63/169363063.db2.gz FOTGXRPUJGWVLN-UHFFFAOYSA-N 0 0 188.129 0.458 40 0 ACABRN O=C(c1ccoc1)N1CCC[C@H]1CO 38973975 169363691 /nfs/dbraw/zinc/36/36/91/169363691.db2.gz MPMRGIZZZJPKQO-VIFPVBQESA-N 0 0 195.218 0.877 40 0 ACABRN O=C(c1ccco1)N1CCC[C@H]1CO 19781100 169363717 /nfs/dbraw/zinc/36/37/17/169363717.db2.gz JHXYQFZDRRZQHX-QMMMGPOBSA-N 0 0 195.218 0.877 40 0 ACABRN O=C(c1cccs1)N1CC[C@H](O)C1 61704275 169363725 /nfs/dbraw/zinc/36/37/25/169363725.db2.gz PEKIRRREXNBQOQ-ZETCQYMHSA-N 0 0 197.259 0.955 40 0 ACABRN O=C(c1ccco1)N1CCC[C@@H]1CO 31870192 169363826 /nfs/dbraw/zinc/36/38/26/169363826.db2.gz JHXYQFZDRRZQHX-MRVPVSSYSA-N 0 0 195.218 0.877 40 0 ACABRN O=C(c1cccs1)N1CC[C@@H](O)C1 61704276 169364025 /nfs/dbraw/zinc/36/40/25/169364025.db2.gz PEKIRRREXNBQOQ-SSDOTTSWSA-N 0 0 197.259 0.955 40 0 ACABRN O=C(c1cn[nH]c1)N1CCC[C@H]1CF 334473602 169364026 /nfs/dbraw/zinc/36/40/26/169364026.db2.gz JOTSNMABWMIDNI-QMMMGPOBSA-N 0 0 197.213 0.984 40 0 ACABRN O=C(c1ccoc1)N1CCC(O)CC1 35187645 169364079 /nfs/dbraw/zinc/36/40/79/169364079.db2.gz ZZRRNMKPXYYNBE-UHFFFAOYSA-N 0 0 195.218 0.877 40 0 ACABRN O=C(c1cn[nH]c1)n1cccn1 72209721 169364092 /nfs/dbraw/zinc/36/40/92/169364092.db2.gz CNANKLASRPTSSA-UHFFFAOYSA-N 0 0 162.152 0.295 40 0 ACABRN O=C(c1cn[nH]c1)N1CCC[C@@H]1CF 334473601 169364112 /nfs/dbraw/zinc/36/41/12/169364112.db2.gz JOTSNMABWMIDNI-MRVPVSSYSA-N 0 0 197.213 0.984 40 0 ACABRN O=C(c1ccoc1)N1CCC[C@@H]1CO 42433578 169364236 /nfs/dbraw/zinc/36/42/36/169364236.db2.gz MPMRGIZZZJPKQO-SECBINFHSA-N 0 0 195.218 0.877 40 0 ACABRN O=C(c1cnco1)N1CCOCC1 82302202 169364553 /nfs/dbraw/zinc/36/45/53/169364553.db2.gz DQKBJYJDSNDEDF-UHFFFAOYSA-N 0 0 182.179 0.147 40 0 ACABRN O=C(c1cncnc1)[C@H]1CCCO1 83710862 169364730 /nfs/dbraw/zinc/36/47/30/169364730.db2.gz KNXVLTIKHVQKLY-MRVPVSSYSA-N 0 0 178.191 0.838 40 0 ACABRN O=C(c1ncccn1)N1CCCC1 70642228 169364829 /nfs/dbraw/zinc/36/48/29/169364829.db2.gz DPOWVQHUYFOCTD-UHFFFAOYSA-N 0 0 177.207 0.713 40 0 ACABRN O=C(c1cnco1)N1CCCC1 82300525 169364906 /nfs/dbraw/zinc/36/49/06/169364906.db2.gz RJDJZDQZVMSAKY-UHFFFAOYSA-N 0 0 166.180 0.911 40 0 ACABRN O=C(c1cncnc1)[C@@H]1CCCO1 83710861 169365020 /nfs/dbraw/zinc/36/50/20/169365020.db2.gz KNXVLTIKHVQKLY-QMMMGPOBSA-N 0 0 178.191 0.838 40 0 ACABRN O=C1C=CC(=O)N1Nc1ccccc1 191216 169366341 /nfs/dbraw/zinc/36/63/41/169366341.db2.gz FIAOPFPKXNGUNA-UHFFFAOYSA-N 0 0 188.186 0.939 40 0 ACABRN O=C1C=CC(=O)N1c1ccccn1 11535753 169366665 /nfs/dbraw/zinc/36/66/65/169366665.db2.gz NNXKHUXDXSVBTB-UHFFFAOYSA-N 0 0 174.159 0.511 40 0 ACABRN O=C1C=CC(=O)N1Cc1ccncc1 13205156 169366901 /nfs/dbraw/zinc/36/69/01/169366901.db2.gz DLCDGDBHDUBEPC-UHFFFAOYSA-N 0 0 188.186 0.507 40 0 ACABRN O=C1C=CC(=O)N1Cc1ccccn1 11535754 169367103 /nfs/dbraw/zinc/36/71/03/169367103.db2.gz ADFKONUNMDNABY-UHFFFAOYSA-N 0 0 188.186 0.507 40 0 ACABRN O=C1C=CN=N1 34604143 169367600 /nfs/dbraw/zinc/36/76/00/169367600.db2.gz JEXVQSWXXUJEMA-UHFFFAOYSA-N 0 0 82.062 0.493 40 0 ACABRN O=C1C=C[C@H](c2ccccc2)NN1 62716029 169367628 /nfs/dbraw/zinc/36/76/28/169367628.db2.gz HRYSSOWUYGHHTO-SECBINFHSA-N 0 0 174.203 0.918 40 0 ACABRN O=C1C=C[C@@H](c2ccccc2)NN1 62716028 169367974 /nfs/dbraw/zinc/36/79/74/169367974.db2.gz HRYSSOWUYGHHTO-VIFPVBQESA-N 0 0 174.203 0.918 40 0 ACABRN O=c1cc(O)nc(-c2ccccc2)[nH]1 16477992 169368171 /nfs/dbraw/zinc/36/81/71/169368171.db2.gz BXXMMIMXZYATIO-UHFFFAOYSA-N 0 0 188.186 0.480 40 0 ACABRN O=C1CC2(C1)CC(CO)(CO)C2 96528021 169368233 /nfs/dbraw/zinc/36/82/33/169368233.db2.gz HTYMTEACMMPRRZ-UHFFFAOYSA-N 0 0 170.208 0.101 40 0 ACABRN O=C1CC(c2ccncc2)CC(=O)N1 58521195 169368333 /nfs/dbraw/zinc/36/83/33/169368333.db2.gz XYXAEJLMEHWHJM-UHFFFAOYSA-N 0 0 190.202 0.602 40 0 ACABRN O=C1CC2(C1)CC(=O)C2 139913835 169368404 /nfs/dbraw/zinc/36/84/04/169368404.db2.gz SPMIAKLTMJWZDX-UHFFFAOYSA-N 0 0 124.139 0.699 40 0 ACABRN O=C1CC(CF)C1 95617080 169368701 /nfs/dbraw/zinc/36/87/01/169368701.db2.gz JFJKSGPEXHPCNC-UHFFFAOYSA-N 0 0 102.108 0.935 40 0 ACABRN Oc1cc(=S)[nH]c(=S)[nH]1 5413072 169368757 /nfs/dbraw/zinc/36/87/57/169368757.db2.gz QKELQLDEOHJSHB-UHFFFAOYSA-N 0 0 160.223 0.531 40 0 ACABRN O=C1C=C(c2ccccc2)NCCN1 5105604 169369017 /nfs/dbraw/zinc/36/90/17/169369017.db2.gz ZRQNIFBRAMYXBT-UHFFFAOYSA-N 0 0 188.230 0.996 40 0 ACABRN O=C1CC2(CCC2)CC(=O)N1 62950932 169369050 /nfs/dbraw/zinc/36/90/50/169369050.db2.gz IJCMKTBWSPSWHM-UHFFFAOYSA-N 0 0 153.181 0.593 40 0 in-vitro ACABRN O=C1CC2(CN1)CSC2 306145750 169369111 /nfs/dbraw/zinc/36/91/11/169369111.db2.gz PBICQNLSDASZGQ-UHFFFAOYSA-N 0 0 143.211 0.240 40 0 ACABRN O=C1CCC(=O)C1(F)F 95933014 169369214 /nfs/dbraw/zinc/36/92/14/169369214.db2.gz KDFJPHWELBEPJS-UHFFFAOYSA-N 0 0 134.081 0.554 40 0 ACABRN O=C1CCC(=O)N1c1nncs1 5877243 169369303 /nfs/dbraw/zinc/36/93/03/169369303.db2.gz VNBJDBSMFMWICG-UHFFFAOYSA-N 0 0 183.192 0.192 40 0 ACABRN O=C1CCC12COC2 95831347 169369357 /nfs/dbraw/zinc/36/93/57/169369357.db2.gz PGASCTHRZLZYTE-UHFFFAOYSA-N 0 0 112.128 0.366 40 0 ACABRN O=C1CC=COC1 49582039 169369358 /nfs/dbraw/zinc/36/93/58/169369358.db2.gz MALOBWMOORWUQW-UHFFFAOYSA-N 0 0 98.101 0.490 40 0 ACABRN O=C1CC=CCN1 34582193 169369385 /nfs/dbraw/zinc/36/93/85/169369385.db2.gz GCRNUVFNHLFBRI-UHFFFAOYSA-N 0 0 97.117 0.063 40 0 ACABRN O=C1CC=C2C=CN=C2N1 18544021 169369531 /nfs/dbraw/zinc/36/95/31/169369531.db2.gz JEJWEAAVBPDPMD-UHFFFAOYSA-N 0 0 134.138 0.359 40 0 ACABRN O=C1CCC(=O)c2cccnc2N1 104404515 169369539 /nfs/dbraw/zinc/36/95/39/169369539.db2.gz MMRNZOSYBOQWME-UHFFFAOYSA-N 0 0 176.175 0.997 40 0 ACABRN O=C1CCC(=O)N2CCCCN12 1623840 169369923 /nfs/dbraw/zinc/36/99/23/169369923.db2.gz RRDKWTABYARDHG-UHFFFAOYSA-N 0 0 168.196 0.146 40 0 ACABRN O=C1CCC(=O)c2cnccc2N1 104404506 169369985 /nfs/dbraw/zinc/36/99/85/169369985.db2.gz JLJMSJITZYJEFM-UHFFFAOYSA-N 0 0 176.175 0.997 40 0 ACABRN O=c1cc[nH]c(=S)[nH]1 5413164 169370014 /nfs/dbraw/zinc/37/00/14/169370014.db2.gz WVEPMFMDHQBYNO-UHFFFAOYSA-N 0 0 128.156 0.273 40 0 ACABRN O=C1CCC2(C1)OCCO2 34143884 169370095 /nfs/dbraw/zinc/37/00/95/169370095.db2.gz CAJRFMICEAJKGW-UHFFFAOYSA-N 0 0 142.154 0.483 40 0 ACABRN O=C1CCCC(=S)N1 5188120 169370228 /nfs/dbraw/zinc/37/02/28/169370228.db2.gz JTZRBPSHQZOCBU-UHFFFAOYSA-N 0 0 129.184 0.614 40 0 ACABRN O=C1CCCC[C@@H]1O 4095559 169370660 /nfs/dbraw/zinc/37/06/60/169370660.db2.gz ODZTXUXIYGJLMC-YFKPBYRVSA-N 0 0 114.144 0.490 40 0 in-vitro ACABRN O=C1CCCCN1CN1CCOCC1 33380916 169370786 /nfs/dbraw/zinc/37/07/86/169370786.db2.gz NEDSEXCXEDYYMP-UHFFFAOYSA-N 0 0 198.266 0.289 40 0 ACABRN O=C1CCCCC12OCCO2 39212410 169370908 /nfs/dbraw/zinc/37/09/08/169370908.db2.gz FGXQQTSLFAVOCN-UHFFFAOYSA-N 0 0 156.181 0.873 40 0 ACABRN O=C1CCCCn2cnnc21 96509921 169371378 /nfs/dbraw/zinc/37/13/78/169371378.db2.gz WWKVWOUFDBXAFC-UHFFFAOYSA-N 0 0 151.169 0.645 40 0 ACABRN O=C1CCCN1CN1CCCC1=O 5125462 169372027 /nfs/dbraw/zinc/37/20/27/169372027.db2.gz CGGQYPNGNKEBLE-UHFFFAOYSA-N 0 0 182.223 0.189 40 0 ACABRN O=C1CCCC[C@H]1O 404422 169372112 /nfs/dbraw/zinc/37/21/12/169372112.db2.gz ODZTXUXIYGJLMC-RXMQYKEDSA-N 0 0 114.144 0.490 40 0 in-vitro ACABRN O=C1CCCS(=O)(=O)CCC1 1621722 169372144 /nfs/dbraw/zinc/37/21/44/169372144.db2.gz PVNJHJLDXZOLSF-UHFFFAOYSA-N 0 0 176.237 0.544 40 0 ACABRN O=C1CCCc2[nH]c(=O)ncc21 72207370 169372614 /nfs/dbraw/zinc/37/26/14/169372614.db2.gz GKVDLBDKFSAZPT-UHFFFAOYSA-N 0 0 164.164 0.289 40 0 ACABRN O=C1CCC[C@@H]1N1CCOCC1 34588666 169372751 /nfs/dbraw/zinc/37/27/51/169372751.db2.gz VBQJTCZQSIGOBF-QMMMGPOBSA-N 0 0 169.224 0.440 40 0 ACABRN O=C1CCCc2[nH]ccc(=O)c21 196759744 169372896 /nfs/dbraw/zinc/37/28/96/169372896.db2.gz RCYRGXOFTDOXQZ-UHFFFAOYSA-N 0 0 163.176 0.894 40 0 ACABRN O=C1CCC[C@H]1N1CCOCC1 34588668 169373138 /nfs/dbraw/zinc/37/31/38/169373138.db2.gz VBQJTCZQSIGOBF-MRVPVSSYSA-N 0 0 169.224 0.440 40 0 ACABRN O=C1CCN(Cl)C(=O)N1Cl 5567011 169373329 /nfs/dbraw/zinc/37/33/29/169373329.db2.gz NMHACRFZNUVSAE-UHFFFAOYSA-N 0 0 182.994 0.948 40 0 ACABRN O=C1CCN2CCOC[C@H]2C1 39136744 169373462 /nfs/dbraw/zinc/37/34/62/169373462.db2.gz WLCSDSAYSPJYMD-SSDOTTSWSA-N 0 0 155.197 0.050 40 0 ACABRN O=C1CCN[C@@H](c2ccccc2)N1 210305899 169373815 /nfs/dbraw/zinc/37/38/15/169373815.db2.gz JMBNOOZLGDKBBZ-SNVBAGLBSA-N 0 0 176.219 0.795 40 0 ACABRN O=C1CCCn2cnnc21 96509910 169373872 /nfs/dbraw/zinc/37/38/72/169373872.db2.gz SIUXDNBRQVBOML-UHFFFAOYSA-N 0 0 137.142 0.255 40 0 ACABRN O=C1CCN2C=CSC2=N1 1655490 169374173 /nfs/dbraw/zinc/37/41/73/169374173.db2.gz LUWDQQNQDGUSIW-UHFFFAOYSA-N 0 0 154.194 0.793 40 0 ACABRN O=C1CCN2CCOC[C@@H]2C1 39136743 169374252 /nfs/dbraw/zinc/37/42/52/169374252.db2.gz WLCSDSAYSPJYMD-ZETCQYMHSA-N 0 0 155.197 0.050 40 0 ACABRN O=C1CCN(Cc2ccco2)C(=O)N1 1674969 169374287 /nfs/dbraw/zinc/37/42/87/169374287.db2.gz MLGFGKCPUCRSRU-UHFFFAOYSA-N 0 0 194.190 0.722 40 0 ACABRN O=C1CCN(c2ccncc2)C1 95098145 169374295 /nfs/dbraw/zinc/37/42/95/169374295.db2.gz JJRJGOTYKLDQJJ-UHFFFAOYSA-N 0 0 162.192 0.861 40 0 ACABRN O=C1CCN[C@H](c2ccccc2)N1 210305924 169375193 /nfs/dbraw/zinc/37/51/93/169375193.db2.gz JMBNOOZLGDKBBZ-JTQLQIEISA-N 0 0 176.219 0.795 40 0 ACABRN O=C1CC[C@@H]2C(=O)CCC[C@@H]2N1 34086107 169375318 /nfs/dbraw/zinc/37/53/18/169375318.db2.gz HFEFQDQYSAAVJY-BQBZGAKWSA-N 0 0 167.208 0.634 40 0 ACABRN O=C1CC[C@@H]2[C@@H](O)c3ccoc3CN12 62702359 169375431 /nfs/dbraw/zinc/37/54/31/169375431.db2.gz GGYSUOHHSLYSHY-XCBNKYQSSA-N 0 0 193.202 0.818 40 0 ACABRN O=C1CC[C@@H]2C(=O)CCC[C@H]2N1 34086105 169375541 /nfs/dbraw/zinc/37/55/41/169375541.db2.gz HFEFQDQYSAAVJY-NKWVEPMBSA-N 0 0 167.208 0.634 40 0 ACABRN O=C1CC[C@@H]2CC(O)=C1C2 196367947 169375544 /nfs/dbraw/zinc/37/55/44/169375544.db2.gz ULKIHERAAUHXMJ-WDSKDSINSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@@H]2C[C@H]1O2 45069864 169375562 /nfs/dbraw/zinc/37/55/62/169375562.db2.gz YXLQQLFSEGOUQJ-INEUFUBQSA-N 0 0 112.128 0.507 40 0 ACABRN O=C1CC[C@@H]2[C@H](O)c3ccoc3CN12 62702361 169375566 /nfs/dbraw/zinc/37/55/66/169375566.db2.gz GGYSUOHHSLYSHY-GMSGAONNSA-N 0 0 193.202 0.818 40 0 ACABRN O=C1CC[C@@H]1N1CCOCC1 15042703 169375617 /nfs/dbraw/zinc/37/56/17/169375617.db2.gz NEHQCHQTFZBRJU-ZETCQYMHSA-N 0 0 155.197 0.050 40 0 ACABRN O=C1CC[C@@H]2C(=O)CC[C@H]12 164025 169375667 /nfs/dbraw/zinc/37/56/67/169375667.db2.gz CRNNTLZNPCCYDD-WDSKDSINSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@@H]2C[C@H]1CC2=O 1674643 169375783 /nfs/dbraw/zinc/37/57/83/169375783.db2.gz IYXWSYFRYKEOTB-RITPCOANSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@@]2(CC[C@@]23CCC(=O)O3)O1 33974999 169375844 /nfs/dbraw/zinc/37/58/44/169375844.db2.gz IBEXXSHFTDNRIV-UWVGGRQHSA-N 0 0 196.202 0.932 40 0 ACABRN O=C1CC[C@@H]2CC(O)=C1C2 196367954 169375858 /nfs/dbraw/zinc/37/58/58/169375858.db2.gz ULKIHERAAUHXMJ-NTSWFWBYSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@@H]2O[C@H]12 1681824 169375871 /nfs/dbraw/zinc/37/58/71/169375871.db2.gz FDSYWIWRUBJSDE-CRCLSJGQSA-N 0 0 98.101 0.117 40 0 in-vitro ACABRN O=C1CC[C@H](C(F)F)N1 104692571 169375881 /nfs/dbraw/zinc/37/58/81/169375881.db2.gz WGNSOJGVTADYSE-GSVOUGTGSA-N 0 0 135.113 0.530 40 0 ACABRN O=C1CC[C@@H]2CCCN12 37630805 169375979 /nfs/dbraw/zinc/37/59/79/169375979.db2.gz KSSXTPBFMJHPIR-LURJTMIESA-N 0 0 125.171 0.771 40 0 in-vitro ACABRN O=C1CC[C@@H](c2ccc[n+]([O-])c2)N1 65748241 169376009 /nfs/dbraw/zinc/37/60/09/169376009.db2.gz QLOVMRAJVDCTAF-QMMMGPOBSA-N 0 0 178.191 0.271 40 0 in-vitro ACABRN O=C1CC[C@H]2O[C@@H]12 1681823 169376165 /nfs/dbraw/zinc/37/61/65/169376165.db2.gz FDSYWIWRUBJSDE-UHNVWZDZSA-N 0 0 98.101 0.117 40 0 in-vitro ACABRN O=C1CC[C@H]2[C@@H](O)c3ccoc3CN12 62702356 169376190 /nfs/dbraw/zinc/37/61/90/169376190.db2.gz GGYSUOHHSLYSHY-XVKPBYJWSA-N 0 0 193.202 0.818 40 0 ACABRN O=C1CC[C@]2(CC[C@@]23CCC(=O)O3)O1 33974998 169376231 /nfs/dbraw/zinc/37/62/31/169376231.db2.gz IBEXXSHFTDNRIV-AOOOYVTPSA-N 0 0 196.202 0.932 40 0 ACABRN O=C1CC[C@H]2C(=O)CC[C@@H]12 164028 169376286 /nfs/dbraw/zinc/37/62/86/169376286.db2.gz CRNNTLZNPCCYDD-PHDIDXHHSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@H]1N1CCOCC1 15042706 169376301 /nfs/dbraw/zinc/37/63/01/169376301.db2.gz NEHQCHQTFZBRJU-SSDOTTSWSA-N 0 0 155.197 0.050 40 0 ACABRN O=C1CC[C@H](c2ccc[n+]([O-])c2)N1 65748243 169376305 /nfs/dbraw/zinc/37/63/05/169376305.db2.gz QLOVMRAJVDCTAF-MRVPVSSYSA-N 0 0 178.191 0.271 40 0 in-vitro ACABRN O=C1CC[C@H]2C(=O)CCC[C@H]2N1 34086101 169376313 /nfs/dbraw/zinc/37/63/13/169376313.db2.gz HFEFQDQYSAAVJY-RNFRBKRXSA-N 0 0 167.208 0.634 40 0 ACABRN O=C1CC[C@H]2CCCN12 37630803 169376430 /nfs/dbraw/zinc/37/64/30/169376430.db2.gz KSSXTPBFMJHPIR-ZCFIWIBFSA-N 0 0 125.171 0.771 40 0 in-vitro ACABRN O=C1CCc2[nH]c(=O)ccc2C1 95642232 169376447 /nfs/dbraw/zinc/37/64/47/169376447.db2.gz SKBSXYHEEPFNEA-UHFFFAOYSA-N 0 0 163.176 0.433 40 0 ACABRN O=C1CC[C@]2(CC[C@]23CCC(=O)O3)O1 33974997 169376455 /nfs/dbraw/zinc/37/64/55/169376455.db2.gz IBEXXSHFTDNRIV-NXEZZACHSA-N 0 0 196.202 0.932 40 0 ACABRN O=C1CC[C@H]2CC(O)=C1C2 196367930 169376475 /nfs/dbraw/zinc/37/64/75/169376475.db2.gz ULKIHERAAUHXMJ-RITPCOANSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@H]2C(=O)CC[C@H]12 17059647 169376536 /nfs/dbraw/zinc/37/65/36/169376536.db2.gz CRNNTLZNPCCYDD-OLQVQODUSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CCc2[nH]ncc21 38701049 169376621 /nfs/dbraw/zinc/37/66/21/169376621.db2.gz FBAMWFMIJZIVKS-UHFFFAOYSA-N 0 0 122.127 0.539 40 0 in-vitro ACABRN O=C1CC[C@H]2CC(O)=C1C2 196367938 169376726 /nfs/dbraw/zinc/37/67/26/169376726.db2.gz ULKIHERAAUHXMJ-PHDIDXHHSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1CC[C@H]2C[C@@H]1O2 45069867 169376790 /nfs/dbraw/zinc/37/67/90/169376790.db2.gz YXLQQLFSEGOUQJ-NJGYIYPDSA-N 0 0 112.128 0.507 40 0 ACABRN O=C1CC[C@H]2C(=O)CCC[C@@H]2N1 34086103 169376853 /nfs/dbraw/zinc/37/68/53/169376853.db2.gz HFEFQDQYSAAVJY-RQJHMYQMSA-N 0 0 167.208 0.634 40 0 ACABRN O=C1CN(c2ccc(F)cc2)C(=O)N1 5674271 169376923 /nfs/dbraw/zinc/37/69/23/169376923.db2.gz NRVKTZGNDCCPSV-UHFFFAOYSA-N 0 0 194.165 0.882 40 0 ACABRN O=C1CCc2ncncc2C1 38540971 169376979 /nfs/dbraw/zinc/37/69/79/169376979.db2.gz GZYJHRSBGTWWBK-UHFFFAOYSA-N 0 0 148.165 0.534 40 0 ACABRN O=C1CN(Cc2ccsc2)CCN1 239808044 169376993 /nfs/dbraw/zinc/37/69/93/169376993.db2.gz KFBGQUXSGZARQO-UHFFFAOYSA-N 0 0 196.275 0.680 40 0 ACABRN O=C1CN1c1ccc2c(c1)OCCO2 35310944 169377163 /nfs/dbraw/zinc/37/71/63/169377163.db2.gz UOGZBXJHLPKZSD-UHFFFAOYSA-N 0 0 191.186 0.804 40 0 ACABRN O=C1CCc2ccncc2N1 71624276 169377209 /nfs/dbraw/zinc/37/72/09/169377209.db2.gz PWCQRUXZWPUNBG-UHFFFAOYSA-N 0 0 148.165 0.966 40 0 ACABRN O=C1CCc2ccc(O)cc2CN1 1420665 169377348 /nfs/dbraw/zinc/37/73/48/169377348.db2.gz AQBDILJOXHUQSR-UHFFFAOYSA-N 0 0 177.203 0.955 40 0 ACABRN O=C1CN2[C@@H]3CC(O)C[C@@H]2CC1C3 100040057 169377384 /nfs/dbraw/zinc/37/73/84/169377384.db2.gz NEDMCWSHHDYQAJ-QXNPHUFVSA-N 0 0 181.235 0.173 40 0 ACABRN O=C1CN(C(=O)c2ccccc2)C1 13375233 169377463 /nfs/dbraw/zinc/37/74/63/169377463.db2.gz FCWANJOYOGQLDS-UHFFFAOYSA-N 0 0 175.187 0.712 40 0 ACABRN O=C1CN2[C@H]3CC(O)C[C@H]2CC1C3 2689 169377490 /nfs/dbraw/zinc/37/74/90/169377490.db2.gz NEDMCWSHHDYQAJ-OMRMXDSLSA-N 0 0 181.235 0.173 40 0 ACABRN O=C1CN(Cc2ccccc2)C=NN1 255188568 169377604 /nfs/dbraw/zinc/37/76/04/169377604.db2.gz KKHTVMCOACHVEC-UHFFFAOYSA-N 0 0 189.218 0.562 40 0 ACABRN O=C1CN[C@@H]2CCC[C@H]2O1 18505482 169378017 /nfs/dbraw/zinc/37/80/17/169378017.db2.gz QKOCDEKAQBAHFQ-PHDIDXHHSA-N 0 0 141.170 0.054 40 0 ACABRN O=C1CN[C@H]2CCCC[C@@H]2O1 95618949 169378104 /nfs/dbraw/zinc/37/81/04/169378104.db2.gz RSUIWLHVBMPSKB-BQBZGAKWSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CN[C@H]2CCC[C@H]2O1 18505484 169378226 /nfs/dbraw/zinc/37/82/26/169378226.db2.gz QKOCDEKAQBAHFQ-NTSWFWBYSA-N 0 0 141.170 0.054 40 0 ACABRN O=C1CNC(=O)N1c1ccc(F)cc1 527179 169378229 /nfs/dbraw/zinc/37/82/29/169378229.db2.gz ZPPIVGJCKVCGBK-UHFFFAOYSA-N 0 0 194.165 0.882 40 0 ACABRN O=C1CN[C@@H]2CCC[C@@H]2O1 18505478 169378258 /nfs/dbraw/zinc/37/82/58/169378258.db2.gz QKOCDEKAQBAHFQ-RITPCOANSA-N 0 0 141.170 0.054 40 0 ACABRN O=C1CNC[C@@H](c2ccccc2)O1 70453771 169378328 /nfs/dbraw/zinc/37/83/28/169378328.db2.gz RAUHWUKJZXPDMA-VIFPVBQESA-N 0 0 177.203 0.874 40 0 ACABRN O=C1CN[C@@H]2CCCC[C@@H]2O1 95618947 169378337 /nfs/dbraw/zinc/37/83/37/169378337.db2.gz RSUIWLHVBMPSKB-RQJHMYQMSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CN[C@H]2CCC[C@@H]2O1 18505480 169378351 /nfs/dbraw/zinc/37/83/51/169378351.db2.gz QKOCDEKAQBAHFQ-WDSKDSINSA-N 0 0 141.170 0.054 40 0 ACABRN O=C1CN[C@H]2CCCC[C@H]2O1 95618948 169378443 /nfs/dbraw/zinc/37/84/43/169378443.db2.gz RSUIWLHVBMPSKB-NKWVEPMBSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CNC[C@H](c2ccccc2)O1 70453772 169378633 /nfs/dbraw/zinc/37/86/33/169378633.db2.gz RAUHWUKJZXPDMA-SECBINFHSA-N 0 0 177.203 0.874 40 0 ACABRN O=C1CN[C@@H]2CCCC[C@H]2O1 95618946 169378642 /nfs/dbraw/zinc/37/86/42/169378642.db2.gz RSUIWLHVBMPSKB-RNFRBKRXSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CNC(=O)n2cccc21 39080107 169378675 /nfs/dbraw/zinc/37/86/75/169378675.db2.gz FTUDALZDGLETTH-UHFFFAOYSA-N 0 0 150.137 0.242 40 0 ACABRN O=C1CNC(=O)N1Nc1ccccc1 1593793 169378741 /nfs/dbraw/zinc/37/87/41/169378741.db2.gz SVVSNFUAOGDDMG-UHFFFAOYSA-N 0 0 191.190 0.565 40 0 ACABRN Oc1c[nH]c(-c2ccccc2)n1 24716902 169378859 /nfs/dbraw/zinc/37/88/59/169378859.db2.gz KFBMCKOKEPUGSN-UHFFFAOYSA-N 0 0 160.176 0.563 40 0 ACABRN O=C1CO[C@@H](c2cccs2)CN1 85210541 169379146 /nfs/dbraw/zinc/37/91/46/169379146.db2.gz DJFCDWXCPJYHJJ-ZCFIWIBFSA-N 0 0 183.232 0.936 40 0 ACABRN O=C1CO[C@H]2CCCC[C@H]2O1 1704532 169379162 /nfs/dbraw/zinc/37/91/62/169379162.db2.gz HZRVTVILNBLFQI-NKWVEPMBSA-N 0 0 156.181 0.871 40 0 ACABRN O=C1CSC(=O)CS1 1558011 169379219 /nfs/dbraw/zinc/37/92/19/169379219.db2.gz JISRAAJAPNOYFD-UHFFFAOYSA-N 0 0 148.208 0.520 40 0 ACABRN O=C1COc2ccncc21 25924345 169379346 /nfs/dbraw/zinc/37/93/46/169379346.db2.gz QXOMUBDULVFFBM-UHFFFAOYSA-N 0 0 135.122 0.657 40 0 ACABRN O=C1CO[C@@H]2CCCC[C@@H]2O1 1704533 169379379 /nfs/dbraw/zinc/37/93/79/169379379.db2.gz HZRVTVILNBLFQI-RQJHMYQMSA-N 0 0 156.181 0.871 40 0 ACABRN O=C1CO[C@@H]2CCCC[C@H]2O1 1704531 169379425 /nfs/dbraw/zinc/37/94/25/169379425.db2.gz HZRVTVILNBLFQI-RNFRBKRXSA-N 0 0 156.181 0.871 40 0 ACABRN O=C1COc2cnc(Cl)nc2N1 115884600 169379446 /nfs/dbraw/zinc/37/94/46/169379446.db2.gz BJFLSQFORMFAAP-UHFFFAOYSA-N 0 0 185.570 0.461 40 0 ACABRN O=C1CO[C@H]2CCCC[C@H]2N1 34611343 169379515 /nfs/dbraw/zinc/37/95/15/169379515.db2.gz YPAXNOSCMMBZTF-RQJHMYQMSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CO[C@H](c2cccs2)CN1 85210540 169379536 /nfs/dbraw/zinc/37/95/36/169379536.db2.gz DJFCDWXCPJYHJJ-LURJTMIESA-N 0 0 183.232 0.936 40 0 ACABRN O=C1CO[C@@H]1C(F)(F)F 242718345 169379545 /nfs/dbraw/zinc/37/95/45/169379545.db2.gz XKEYPDQAHCFBHF-VKHMYHEASA-N 0 0 140.060 0.517 40 0 ACABRN O=C1CSC(N2CCCC2)=N1 5375234 169379644 /nfs/dbraw/zinc/37/96/44/169379644.db2.gz VCGSSAGNGZCUPJ-UHFFFAOYSA-N 0 0 170.237 0.712 40 0 ACABRN O=C1CO[C@H]1C(F)(F)F 242718343 169379711 /nfs/dbraw/zinc/37/97/11/169379711.db2.gz XKEYPDQAHCFBHF-GSVOUGTGSA-N 0 0 140.060 0.517 40 0 ACABRN O=C1COc2ncnc(Cl)c2N1 217466994 169379740 /nfs/dbraw/zinc/37/97/40/169379740.db2.gz RNPWYVDIKXJOJZ-UHFFFAOYSA-N 0 0 185.570 0.461 40 0 ACABRN O=C1CSCCO1 1604633 169379757 /nfs/dbraw/zinc/37/97/57/169379757.db2.gz NTQWRATXYSFYJX-UHFFFAOYSA-N 0 0 118.157 0.276 40 0 ACABRN O=C1COc2c(O)cccc2N1 79057886 169379840 /nfs/dbraw/zinc/37/98/40/169379840.db2.gz VBDWCFSXXMYRCQ-UHFFFAOYSA-N 0 0 165.148 0.723 40 0 in-vitro ACABRN O=C1COc2cc(CO)ccc2N1 71742146 169379845 /nfs/dbraw/zinc/37/98/45/169379845.db2.gz GWVPOHCHOSLYSA-UHFFFAOYSA-N 0 0 179.175 0.510 40 0 ACABRN O=C1COC12CCCC2 238607221 169379846 /nfs/dbraw/zinc/37/98/46/169379846.db2.gz VVCREGISBSCWOM-UHFFFAOYSA-N 0 0 126.155 0.899 40 0 ACABRN O=C1CO[C@@H]2CCCC[C@H]2N1 34611342 169379924 /nfs/dbraw/zinc/37/99/24/169379924.db2.gz YPAXNOSCMMBZTF-RNFRBKRXSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1COC2(CCC2)C1 334163924 169379957 /nfs/dbraw/zinc/37/99/57/169379957.db2.gz YYVWDWZUPGJNBO-UHFFFAOYSA-N 0 0 126.155 0.899 40 0 ACABRN O=C1CO[C@H]2CCCC[C@@H]2N1 34611345 169379966 /nfs/dbraw/zinc/37/99/66/169379966.db2.gz YPAXNOSCMMBZTF-BQBZGAKWSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1CO[C@H]2CCCC[C@@H]2O1 1704534 169380006 /nfs/dbraw/zinc/38/00/06/169380006.db2.gz HZRVTVILNBLFQI-BQBZGAKWSA-N 0 0 156.181 0.871 40 0 ACABRN O=C1CO[C@@H]2CCCC[C@@H]2N1 34611344 169380028 /nfs/dbraw/zinc/38/00/28/169380028.db2.gz YPAXNOSCMMBZTF-NKWVEPMBSA-N 0 0 155.197 0.444 40 0 ACABRN O=C1C[C@@H](CC(F)(F)F)N1 71373336 169380152 /nfs/dbraw/zinc/38/01/52/169380152.db2.gz UOLROHFRRRKKNV-VKHMYHEASA-N 0 0 153.103 0.827 40 0 ACABRN O=C1C[C@@H](O)C(=O)N1c1ccccc1 136254475 169380341 /nfs/dbraw/zinc/38/03/41/169380341.db2.gz QNDRHEMEDHNOMU-MRVPVSSYSA-N 0 0 191.186 0.311 40 0 ACABRN O=C1C[C@@H](Nc2ccccc2)C(=O)N1 102653784 169380500 /nfs/dbraw/zinc/38/05/00/169380500.db2.gz BUXMOFUBRLIEHQ-MRVPVSSYSA-N 0 0 190.202 0.514 40 0 ACABRN O=C1C[C@@H](O)[C@H](Cc2ccccc2)N1 1584320 169380536 /nfs/dbraw/zinc/38/05/36/169380536.db2.gz AFEUCARVKFDANA-VHSXEESVSA-N 0 0 191.230 0.479 40 0 ACABRN O=C1C[C@@H](C=C(F)F)CN1 34959800 169380549 /nfs/dbraw/zinc/38/05/49/169380549.db2.gz KQXJEHBTFCCXGK-SCSAIBSYSA-N 0 0 147.124 0.903 40 0 ACABRN O=C1C[C@@H](C(F)(F)F)N1 38540178 169380574 /nfs/dbraw/zinc/38/05/74/169380574.db2.gz QPVHHOHJONKYIO-REOHCLBHSA-N 0 0 139.076 0.437 40 0 ACABRN O=C1C[C@@H](O)[C@@H](Cc2ccccc2)N1 1584321 169380802 /nfs/dbraw/zinc/38/08/02/169380802.db2.gz AFEUCARVKFDANA-NXEZZACHSA-N 0 0 191.230 0.479 40 0 ACABRN O=C1CSc2nc[nH]c(=S)c2N1 217467520 169380806 /nfs/dbraw/zinc/38/08/06/169380806.db2.gz PGCVCUDRGFWQCQ-UHFFFAOYSA-N 0 0 199.260 0.810 40 0 ACABRN O=C1C[C@@H](CF)CO1 71624661 169381009 /nfs/dbraw/zinc/38/10/09/169381009.db2.gz SNOBQHSFTVYKRO-BYPYZUCNSA-N 0 0 118.107 0.519 40 0 ACABRN O=C1C[C@@H]2CC[C@H](C1)C2=O 39240897 169381106 /nfs/dbraw/zinc/38/11/06/169381106.db2.gz GLUULYCPFODBLV-OLQVQODUSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1C[C@@H](c2ccc(F)cc2)C(=O)N1 104359564 169381130 /nfs/dbraw/zinc/38/11/30/169381130.db2.gz TXFBLEPUUKYKDS-QMMMGPOBSA-N 0 0 193.177 0.956 40 0 ACABRN O=C1C[C@@H](c2ccco2)N1 44256524 169381166 /nfs/dbraw/zinc/38/11/66/169381166.db2.gz FKUZVINMGOPMSM-YFKPBYRVSA-N 0 0 137.138 0.841 40 0 ACABRN O=C1C[C@@H]2COC[C@H]2C1 39429011 169381206 /nfs/dbraw/zinc/38/12/06/169381206.db2.gz YNDZEULKVPLNDE-PHDIDXHHSA-N 0 0 126.155 0.612 40 0 ACABRN O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@H]2C1 2389948 169381224 /nfs/dbraw/zinc/38/12/24/169381224.db2.gz DODKXOYMNRSIRA-YDKYIBAVSA-N 0 0 138.166 0.753 40 0 ACABRN O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@@H]2C1 8100902 169381337 /nfs/dbraw/zinc/38/13/37/169381337.db2.gz DODKXOYMNRSIRA-CCXZUQQUSA-N 0 0 138.166 0.753 40 0 ACABRN O=C1C[C@@H](c2ccccc2)NN1 1702041 169381508 /nfs/dbraw/zinc/38/15/08/169381508.db2.gz QSCDISPKCBTNDK-QMMMGPOBSA-N 0 0 162.192 0.752 40 0 in-vitro ACABRN O=C1C[C@@H](c2nc(C3CC3)no2)CN1 96530759 169381558 /nfs/dbraw/zinc/38/15/58/169381558.db2.gz SKDIQMQGDJRXSC-ZCFIWIBFSA-N 0 0 193.206 0.551 40 0 ACABRN O=C1C[C@@H]2CC[C@H](C1)N2O 164132 169381569 /nfs/dbraw/zinc/38/15/69/169381569.db2.gz IHBAYRYWEQNTGU-OLQVQODUSA-N 0 0 141.170 0.572 40 0 ACABRN O=C1C[C@@H](c2ccccc2)NCN1 31820837 169381612 /nfs/dbraw/zinc/38/16/12/169381612.db2.gz QCKRAMDNVJZRBF-VIFPVBQESA-N 0 0 176.219 0.795 40 0 ACABRN O=C1C[C@@H]2C(=O)C[C@@H]3C(=O)C[C@H]1C32 247787943 169381640 /nfs/dbraw/zinc/38/16/40/169381640.db2.gz AIVBTFLUSREYRO-JTEMNFJHSA-N 0 0 178.187 0.370 40 0 ACABRN O=C1C[C@@H]2C[C@H](O)C[C@@H]2O1 6855329 169381653 /nfs/dbraw/zinc/38/16/53/169381653.db2.gz HKRINOUVJKXKIQ-ZLUOBGJFSA-N 0 0 142.154 0.073 40 0 ACABRN O=C1C[C@@H](c2ccncc2)CN1 58517890 169381663 /nfs/dbraw/zinc/38/16/63/169381663.db2.gz NGECHVBQXAJIFW-MRVPVSSYSA-N 0 0 162.192 0.685 40 0 ACABRN O=C1C[C@@H](c2cccc(F)c2)C(=O)N1 101111768 169381669 /nfs/dbraw/zinc/38/16/69/169381669.db2.gz HUFFTFLPALHYFP-QMMMGPOBSA-N 0 0 193.177 0.956 40 0 ACABRN O=C1C[C@@H](c2ccc(O)cc2)C(=O)N1 100370126 169381672 /nfs/dbraw/zinc/38/16/72/169381672.db2.gz HFKWGSAUBYZFSE-QMMMGPOBSA-N 0 0 191.186 0.522 40 0 ACABRN O=C1C[C@@H](c2ccco2)C(=O)N1 22113327 169381682 /nfs/dbraw/zinc/38/16/82/169381682.db2.gz XVRLJTRVKUZFHQ-YFKPBYRVSA-N 0 0 165.148 0.410 40 0 ACABRN O=C1C[C@@H]2NC(=O)[C@H]1C=C[C@@H]1C[C@@H]12 71785476 169381700 /nfs/dbraw/zinc/38/17/00/169381700.db2.gz IKDZJTGKNAVWBA-KVPKETBZSA-N 0 0 177.203 0.266 40 0 ACABRN O=C1C[C@@H]2COC[C@@H]2C1 39429009 169381799 /nfs/dbraw/zinc/38/17/99/169381799.db2.gz YNDZEULKVPLNDE-OLQVQODUSA-N 0 0 126.155 0.612 40 0 ACABRN O=C1C[C@@H]2C=CC[C@H]2O1 391834 169381826 /nfs/dbraw/zinc/38/18/26/169381826.db2.gz RYBPGUMSFWGGLP-NTSWFWBYSA-N 0 0 124.139 0.878 40 0 ACABRN O=C1C[C@H](c2ccc(O)cc2)C(=O)N1 95934943 169381949 /nfs/dbraw/zinc/38/19/49/169381949.db2.gz HFKWGSAUBYZFSE-MRVPVSSYSA-N 0 0 191.186 0.522 40 0 ACABRN O=C1C[C@H](C(F)(F)F)N1 38540176 169382195 /nfs/dbraw/zinc/38/21/95/169382195.db2.gz QPVHHOHJONKYIO-UWTATZPHSA-N 0 0 139.076 0.437 40 0 ACABRN O=C1C[C@H](c2ccccc2)NCN1 31820842 169382197 /nfs/dbraw/zinc/38/21/97/169382197.db2.gz QCKRAMDNVJZRBF-SECBINFHSA-N 0 0 176.219 0.795 40 0 ACABRN O=C1C[C@H](c2ccc(F)cc2)C(=O)N1 41206124 169382212 /nfs/dbraw/zinc/38/22/12/169382212.db2.gz TXFBLEPUUKYKDS-MRVPVSSYSA-N 0 0 193.177 0.956 40 0 ACABRN O=C1C[C@H](O)C(=O)N1c1ccccc1 34295338 169382243 /nfs/dbraw/zinc/38/22/43/169382243.db2.gz QNDRHEMEDHNOMU-QMMMGPOBSA-N 0 0 191.186 0.311 40 0 ACABRN O=C1C[C@H](CC(F)(F)F)N1 71373334 169382288 /nfs/dbraw/zinc/38/22/88/169382288.db2.gz UOLROHFRRRKKNV-GSVOUGTGSA-N 0 0 153.103 0.827 40 0 ACABRN O=C1C[C@H](CF)CO1 71624659 169382305 /nfs/dbraw/zinc/38/23/05/169382305.db2.gz SNOBQHSFTVYKRO-SCSAIBSYSA-N 0 0 118.107 0.519 40 0 ACABRN O=C1C[C@H](O)[C@H](Cc2ccccc2)N1 1584318 169382322 /nfs/dbraw/zinc/38/23/22/169382322.db2.gz AFEUCARVKFDANA-UWVGGRQHSA-N 0 0 191.230 0.479 40 0 ACABRN O=C1C[C@H](c2cccc(F)c2)C(=O)N1 33824608 169382425 /nfs/dbraw/zinc/38/24/25/169382425.db2.gz HUFFTFLPALHYFP-MRVPVSSYSA-N 0 0 193.177 0.956 40 0 ACABRN O=C1C[C@H](C(F)(F)F)C(=O)N1 110749183 169382439 /nfs/dbraw/zinc/38/24/39/169382439.db2.gz RXCNHBZNSDGPRB-REOHCLBHSA-N 0 0 167.086 0.211 40 0 ACABRN O=C1C[C@H](O)[C@@H](Cc2ccccc2)N1 1584319 169382495 /nfs/dbraw/zinc/38/24/95/169382495.db2.gz AFEUCARVKFDANA-ZJUUUORDSA-N 0 0 191.230 0.479 40 0 ACABRN O=C1C[C@H](O)Cc2cc(O)cc(O)c21 5510929 169382539 /nfs/dbraw/zinc/38/25/39/169382539.db2.gz RTWVXIIKUFSDJB-SSDOTTSWSA-N 0 0 194.186 0.588 40 0 in-vitro ACABRN O=C1C[C@H](C=C(F)F)CN1 88387576 169382560 /nfs/dbraw/zinc/38/25/60/169382560.db2.gz KQXJEHBTFCCXGK-BYPYZUCNSA-N 0 0 147.124 0.903 40 0 ACABRN O=C1C[C@@](O)(C(F)F)CCO1 32628948 169382653 /nfs/dbraw/zinc/38/26/53/169382653.db2.gz QGYFVANOISWUQI-ZCFIWIBFSA-N 0 0 166.123 0.320 40 0 ACABRN O=C1C[C@@](O)(C(F)(F)F)CCO1 12505915 169382667 /nfs/dbraw/zinc/38/26/67/169382667.db2.gz VYHQZPKSTHSAFN-RXMQYKEDSA-N 0 0 184.113 0.617 40 0 ACABRN O=C1C[C@H](Nc2ccccc2)C(=O)N1 15084354 169382691 /nfs/dbraw/zinc/38/26/91/169382691.db2.gz BUXMOFUBRLIEHQ-QMMMGPOBSA-N 0 0 190.202 0.514 40 0 ACABRN O=C1C[C@H](c2ccccc2)NN1 3183632 169382721 /nfs/dbraw/zinc/38/27/21/169382721.db2.gz QSCDISPKCBTNDK-MRVPVSSYSA-N 0 0 162.192 0.752 40 0 in-vitro ACABRN O=C1C[C@H]2COC[C@@H]2C1 39429010 169382865 /nfs/dbraw/zinc/38/28/65/169382865.db2.gz YNDZEULKVPLNDE-WDSKDSINSA-N 0 0 126.155 0.612 40 0 ACABRN O=C1C[C@H]2C=CC[C@H]2O1 391836 169382967 /nfs/dbraw/zinc/38/29/67/169382967.db2.gz RYBPGUMSFWGGLP-PHDIDXHHSA-N 0 0 124.139 0.878 40 0 ACABRN O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@@H]1C32 39278001 169383110 /nfs/dbraw/zinc/38/31/10/169383110.db2.gz AIVBTFLUSREYRO-KDTFCQPRSA-N 0 0 178.187 0.370 40 0 ACABRN O=C1C[C@H](c2ccco2)N1 44256527 169383153 /nfs/dbraw/zinc/38/31/53/169383153.db2.gz FKUZVINMGOPMSM-RXMQYKEDSA-N 0 0 137.138 0.841 40 0 ACABRN O=C1C[C@H]2C[C@@H]1CCC2=O 1674642 169383157 /nfs/dbraw/zinc/38/31/57/169383157.db2.gz IYXWSYFRYKEOTB-NTSWFWBYSA-N 0 0 138.166 0.945 40 0 ACABRN O=C1C[S@@](=O)c2ccccc2N1 6576152 169383173 /nfs/dbraw/zinc/38/31/73/169383173.db2.gz ZMXXJTYWZJLIKV-LBPRGKRZSA-N 0 0 181.216 0.746 40 0 ACABRN O=C1C[C@](O)(C(F)(F)F)CCO1 12505914 169383230 /nfs/dbraw/zinc/38/32/30/169383230.db2.gz VYHQZPKSTHSAFN-YFKPBYRVSA-N 0 0 184.113 0.617 40 0 ACABRN O=C1C[C@H]2C(=O)C[C@@H]3C(=O)C[C@H]1C32 39278000 169383234 /nfs/dbraw/zinc/38/32/34/169383234.db2.gz AIVBTFLUSREYRO-WDVXCGPYSA-N 0 0 178.187 0.370 40 0 ACABRN O=C1C[C@H]2CC[C@@H](CN1)O2 104624971 169383253 /nfs/dbraw/zinc/38/32/53/169383253.db2.gz MBHRDVAZLPWLJP-RITPCOANSA-N 0 0 141.170 0.054 40 0 ACABRN O=C1C[C@H]2CCC[C@H]2N1 39094773 169383323 /nfs/dbraw/zinc/38/33/23/169383323.db2.gz PMGSPDVTAKHCLW-PHDIDXHHSA-N 0 0 125.171 0.675 40 0 ACABRN O=C1C[C@H](c2nc(C3CC3)no2)CN1 96530761 169383324 /nfs/dbraw/zinc/38/33/24/169383324.db2.gz SKDIQMQGDJRXSC-LURJTMIESA-N 0 0 193.206 0.551 40 0 ACABRN O=C1C[C@H](c2ccco2)C(=O)N1 100038010 169383325 /nfs/dbraw/zinc/38/33/25/169383325.db2.gz XVRLJTRVKUZFHQ-RXMQYKEDSA-N 0 0 165.148 0.410 40 0 ACABRN O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@@H]2C1 8100901 169383336 /nfs/dbraw/zinc/38/33/36/169383336.db2.gz DODKXOYMNRSIRA-VXUIKNBNSA-N 0 0 138.166 0.753 40 0 ACABRN O=C1C[C@](O)(C(F)F)CCO1 32628946 169383342 /nfs/dbraw/zinc/38/33/42/169383342.db2.gz QGYFVANOISWUQI-LURJTMIESA-N 0 0 166.123 0.320 40 0 ACABRN O=C1C[S@](=O)c2ccccc2N1 5810022 169383357 /nfs/dbraw/zinc/38/33/57/169383357.db2.gz ZMXXJTYWZJLIKV-GFCCVEGCSA-N 0 0 181.216 0.746 40 0 ACABRN O=C1Cc2c(CO)ccnc2N1 89221912 169383427 /nfs/dbraw/zinc/38/34/27/169383427.db2.gz HETSJTGQAWZIDO-UHFFFAOYSA-N 0 0 164.164 0.069 40 0 in-vitro ACABRN O=C1C[C@H]2[C@@H](C1)C[C@@H]1O[C@@H]12 8100900 169383435 /nfs/dbraw/zinc/38/34/35/169383435.db2.gz DODKXOYMNRSIRA-YDLFOAGRSA-N 0 0 138.166 0.753 40 0 ACABRN O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@H]1C23 39277999 169383438 /nfs/dbraw/zinc/38/34/38/169383438.db2.gz AIVBTFLUSREYRO-KCWPSCHHSA-N 0 0 178.187 0.370 40 0 ACABRN O=C1C[C@H]2OC[C@@H](C1)O2 38948605 169383465 /nfs/dbraw/zinc/38/34/65/169383465.db2.gz HCXQQQLFLDDUNB-RITPCOANSA-N 0 0 128.127 0.091 40 0 ACABRN O=C1C[C@H](c2ccncc2)CN1 58517891 169383479 /nfs/dbraw/zinc/38/34/79/169383479.db2.gz NGECHVBQXAJIFW-QMMMGPOBSA-N 0 0 162.192 0.685 40 0 ACABRN O=C1C[C@H]2NC(=O)[C@@H]1C=C[C@@H]1C[C@@H]12 71785475 169383492 /nfs/dbraw/zinc/38/34/92/169383492.db2.gz IKDZJTGKNAVWBA-OOJXKGFFSA-N 0 0 177.203 0.266 40 0 ACABRN O=C1C[C@H]2C=CC[C@@H]2O1 391837 169383514 /nfs/dbraw/zinc/38/35/14/169383514.db2.gz RYBPGUMSFWGGLP-RITPCOANSA-N 0 0 124.139 0.878 40 0 ACABRN O=C1C[C@H]2C(=O)C[C@@H]3C(=O)C[C@H]1[C@H]32 247787945 169383540 /nfs/dbraw/zinc/38/35/40/169383540.db2.gz AIVBTFLUSREYRO-XTWHOAMZSA-N 0 0 178.187 0.370 40 0 ACABRN O=C1C[C@H]2C=C[C@H]3CC(=O)C1C23 45027921 169383551 /nfs/dbraw/zinc/38/35/51/169383551.db2.gz HCFCEGBTMHZQQI-XQWDCPGCSA-N 0 0 162.188 0.967 40 0 ACABRN O=C1Cc2cccc(O)c2N1 66338874 169383700 /nfs/dbraw/zinc/38/37/00/169383700.db2.gz JHVZKSRFHWHETG-UHFFFAOYSA-N 0 0 149.149 0.887 40 0 ACABRN O=C1Cc2cc3c(cc2N1)CC(=O)N3 3845565 169383736 /nfs/dbraw/zinc/38/37/36/169383736.db2.gz ZOCPSXXNXGAUMR-UHFFFAOYSA-N 0 0 188.186 0.676 40 0 ACABRN O=C1Cc2ccc(O)cc2O1 39136340 169383756 /nfs/dbraw/zinc/38/37/56/169383756.db2.gz TYKJBKYXUNXYFS-UHFFFAOYSA-N 0 0 150.133 0.854 40 0 biogenic ACABRN O=C1Cc2cc3c(cc2N1)NC(=O)C3 3845090 169383821 /nfs/dbraw/zinc/38/38/21/169383821.db2.gz VUVAREQTYNKVCH-UHFFFAOYSA-N 0 0 188.186 0.676 40 0 ACABRN O=C1Cc2ccccc2OC1=O 100177636 169383858 /nfs/dbraw/zinc/38/38/58/169383858.db2.gz CDSULTPOCMWJCM-UHFFFAOYSA-N 0 0 162.144 0.717 40 0 ACABRN O=c1cc2[nH]c(F)ccc-2[nH]1 14984294 169383980 /nfs/dbraw/zinc/38/39/80/169383980.db2.gz AKOFNVDLPKFGAH-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 in-vitro ACABRN O=C1Cc2c(O)cccc2O1 39136339 169384093 /nfs/dbraw/zinc/38/40/93/169384093.db2.gz ACOGZBZRKJIOGL-UHFFFAOYSA-N 0 0 150.133 0.854 40 0 ACABRN O=C1Cc2ccc(F)nc2N1 44712813 169384119 /nfs/dbraw/zinc/38/41/19/169384119.db2.gz BTZNXQFEMDUYHT-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 ACABRN O=C1Cc2c(F)cncc2N1 44713273 169384147 /nfs/dbraw/zinc/38/41/47/169384147.db2.gz YVGMRSFTRRCISC-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 ACABRN O=C1Cc2cccnc2CN1 97758531 169384164 /nfs/dbraw/zinc/38/41/64/169384164.db2.gz XYLHYWKYZKPDRD-UHFFFAOYSA-N 0 0 148.165 0.254 40 0 ACABRN O=C1Cc2ccccc2CCN1 3632989 169384189 /nfs/dbraw/zinc/38/41/89/169384189.db2.gz GYIYVTGAOWHWRI-UHFFFAOYSA-N 0 0 161.204 0.901 40 0 in-vitro ACABRN O=C1N/C(=C/c2ccccc2)OC1=O 1752443 169384200 /nfs/dbraw/zinc/38/42/00/169384200.db2.gz XOBNTJDSZFNXMG-VURMDHGXSA-N 0 0 189.170 0.658 40 0 ACABRN O=C1Cc2cccn2C1 39073501 169384268 /nfs/dbraw/zinc/38/42/68/169384268.db2.gz KQGYZHCCNMWIRO-UHFFFAOYSA-N 0 0 121.139 0.613 40 0 ACABRN O=C1Cc2ccccc2CNN1 1703316 169384269 /nfs/dbraw/zinc/38/42/69/169384269.db2.gz YJUIVQLWJDRHIP-UHFFFAOYSA-N 0 0 162.192 0.364 40 0 ACABRN O=c1[nH][nH]c2cnccc12 71785227 169384304 /nfs/dbraw/zinc/38/43/04/169384304.db2.gz NQYUOIWVPHQJNT-CRCLSJGQSA-N 0 0 135.126 0.562 40 0 ACABRN O=c1[nH][nH]c2cnccc12 71785226 169384318 /nfs/dbraw/zinc/38/43/18/169384318.db2.gz NQYUOIWVPHQJNT-UHNVWZDZSA-N 0 0 135.126 0.562 40 0 ACABRN O=C1N=N[C@@H]2NC=CN3C=CC=C1[C@H]23 5662642 169384330 /nfs/dbraw/zinc/38/43/30/169384330.db2.gz GUHYQRDBUMLYAM-SFYZADRCSA-N 0 0 188.190 0.504 40 0 ACABRN O=C1N=N[C@H]2NC=CN3C=CC=C1[C@@H]23 5662641 169384355 /nfs/dbraw/zinc/38/43/55/169384355.db2.gz GUHYQRDBUMLYAM-JGVFFNPUSA-N 0 0 188.190 0.504 40 0 ACABRN O=c1[nH][nH]c2cnccc12 71785225 169384361 /nfs/dbraw/zinc/38/43/61/169384361.db2.gz NQYUOIWVPHQJNT-RFZPGFLSSA-N 0 0 135.126 0.562 40 0 ACABRN O=C1N=N[C@H]2NC=CN3C=CC=C1[C@H]23 5662643 169384392 /nfs/dbraw/zinc/38/43/92/169384392.db2.gz GUHYQRDBUMLYAM-HTQZYQBOSA-N 0 0 188.190 0.504 40 0 ACABRN O=C1N=c2cc(F)cc(F)c2=N1 65337127 169384407 /nfs/dbraw/zinc/38/44/07/169384407.db2.gz NKGPQTHFXYPYTE-UHFFFAOYSA-N 0 0 168.102 0.338 40 0 ACABRN O=C1N=N[C@@H]2NC=CN3C=CC=C1[C@@H]23 5662640 169384413 /nfs/dbraw/zinc/38/44/13/169384413.db2.gz GUHYQRDBUMLYAM-YUMQZZPRSA-N 0 0 188.190 0.504 40 0 ACABRN O=c1[nH][nH]c2cnccc12 71785228 169384477 /nfs/dbraw/zinc/38/44/77/169384477.db2.gz NQYUOIWVPHQJNT-WHFBIAKZSA-N 0 0 135.126 0.562 40 0 ACABRN O=C1NC2(CCCCC2)C(=O)N1CO 5758682 169384782 /nfs/dbraw/zinc/38/47/82/169384782.db2.gz FGVDKIGUEQOVMW-UHFFFAOYSA-N 0 0 198.222 0.191 40 0 ACABRN O=C1NC2C=C[C@H]3C1[C@@H]3C=C2 100067424 169385194 /nfs/dbraw/zinc/38/51/94/169385194.db2.gz LMFOHXXABAIJCQ-MIDKJMSJSA-N 0 0 147.177 0.473 40 0 ACABRN O=C1NC2C=C[C@@H]3C1[C@H]3C=C2 100067427 169385273 /nfs/dbraw/zinc/38/52/73/169385273.db2.gz LMFOHXXABAIJCQ-BWWPFHEWSA-N 0 0 147.177 0.473 40 0 ACABRN O=C1NCC12CCCC2 104618583 169385283 /nfs/dbraw/zinc/38/52/83/169385283.db2.gz GJEZPIAPRYPIKJ-UHFFFAOYSA-N 0 0 125.171 0.677 40 0 ACABRN O=C1NCC2(CCCC2)N1 35653679 169385294 /nfs/dbraw/zinc/38/52/94/169385294.db2.gz STDAKZWKFBEQBX-UHFFFAOYSA-N 0 0 140.186 0.612 40 0 ACABRN O=C1NCCC[C@@]1(O)c1ccccc1 26172286 169385343 /nfs/dbraw/zinc/38/53/43/169385343.db2.gz WHSXWARBKAFMCU-LLVKDONJSA-N 0 0 191.230 0.784 40 0 ACABRN O=C1NC(=S)N[C@@H]1c1ccccc1 1507231 169385512 /nfs/dbraw/zinc/38/55/12/169385512.db2.gz CCYQZZAKDLYLFP-SSDOTTSWSA-N 0 0 192.243 0.732 40 0 ACABRN O=C1NC(=S)N[C@H]1c1ccccc1 1507229 169385544 /nfs/dbraw/zinc/38/55/44/169385544.db2.gz CCYQZZAKDLYLFP-ZETCQYMHSA-N 0 0 192.243 0.732 40 0 ACABRN O=C1NCCOC12CCCC2 242649309 169386317 /nfs/dbraw/zinc/38/63/17/169386317.db2.gz SAMKEDNWLJCOTA-UHFFFAOYSA-N 0 0 155.197 0.446 40 0 ACABRN O=C1NCCC[C@]1(O)c1ccccc1 26172290 169386576 /nfs/dbraw/zinc/38/65/76/169386576.db2.gz WHSXWARBKAFMCU-NSHDSACASA-N 0 0 191.230 0.784 40 0 ACABRN O=C1NCC[C@@]12C[NH2+]CCC2(F)F 79036062 169386611 /nfs/dbraw/zinc/38/66/11/169386611.db2.gz ALRAUTOZNBVFQT-SSDOTTSWSA-N 0 0 190.193 0.121 40 0 ACABRN O=C1NCCN1c1ccccn1 13281441 169386620 /nfs/dbraw/zinc/38/66/20/169386620.db2.gz QNTITXYHUMSSKB-UHFFFAOYSA-N 0 0 163.180 0.611 40 0 ACABRN O=C1NC[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12 42750814 169387320 /nfs/dbraw/zinc/38/73/20/169387320.db2.gz WKXVMLDGXPRZRY-LXGUWJNJSA-N 0 0 151.209 0.779 40 0 ACABRN O=C1NC[C@@H]2CCC[C@H]1C2 1653152 169387337 /nfs/dbraw/zinc/38/73/37/169387337.db2.gz FQGRBOKULBNSIK-RQJHMYQMSA-N 0 0 139.198 0.923 40 0 ACABRN O=C1NC[C@H]2CC[C@H]12 104628542 169387341 /nfs/dbraw/zinc/38/73/41/169387341.db2.gz HZOXLGTZNQCUPO-UHNVWZDZSA-N 0 0 111.144 0.142 40 0 ACABRN O=C1NCc2cc(F)c(O)cc21 39128089 169387424 /nfs/dbraw/zinc/38/74/24/169387424.db2.gz XDCZVYFOCSBMCW-UHFFFAOYSA-N 0 0 167.139 0.775 40 0 in-vitro ACABRN O=C1NC[C@H]2CC[C@@H]12 104628537 169387436 /nfs/dbraw/zinc/38/74/36/169387436.db2.gz HZOXLGTZNQCUPO-RFZPGFLSSA-N 0 0 111.144 0.142 40 0 ACABRN O=C1NCCn2nc3c(c21)CCCC3 39115508 169387446 /nfs/dbraw/zinc/38/74/46/169387446.db2.gz NXJXUHCZSOACBW-UHFFFAOYSA-N 0 0 191.234 0.505 40 0 ACABRN O=C1NC[C@@H](c2ccccn2)N1 77261416 169387449 /nfs/dbraw/zinc/38/74/49/169387449.db2.gz VZRYDWZSEUDDGR-ZETCQYMHSA-N 0 0 163.180 0.436 40 0 ACABRN O=C1NCN(C2CCCCC2)CN1 31342831 169387457 /nfs/dbraw/zinc/38/74/57/169387457.db2.gz DPSJAAHDUCUUOC-UHFFFAOYSA-N 0 0 183.255 0.849 40 0 ACABRN O=C1NCc2ccc(Cl)nc21 89212288 169387458 /nfs/dbraw/zinc/38/74/58/169387458.db2.gz YWVRQJYBHYCBBF-UHFFFAOYSA-N 0 0 168.583 0.978 40 0 ACABRN O=C1NCC[C@]12C[NH2+]CCC2(F)F 79036058 169387495 /nfs/dbraw/zinc/38/74/95/169387495.db2.gz ALRAUTOZNBVFQT-ZETCQYMHSA-N 0 0 190.193 0.121 40 0 ACABRN O=C1NC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 42750812 169387507 /nfs/dbraw/zinc/38/75/07/169387507.db2.gz WKXVMLDGXPRZRY-ULAWRXDQSA-N 0 0 151.209 0.779 40 0 ACABRN O=C1NCCc2cnccc21 20975247 169387557 /nfs/dbraw/zinc/38/75/57/169387557.db2.gz YIMGABIUPXCLKI-UHFFFAOYSA-N 0 0 148.165 0.368 40 0 ACABRN O=C1NC[C@@H]2CC[C@@H]12 104628529 169387583 /nfs/dbraw/zinc/38/75/83/169387583.db2.gz HZOXLGTZNQCUPO-CRCLSJGQSA-N 0 0 111.144 0.142 40 0 ACABRN O=C1NCCc2ccccc2NC1=O 6535945 169387587 /nfs/dbraw/zinc/38/75/87/169387587.db2.gz IETFEZHQJCWQNO-UHFFFAOYSA-N 0 0 190.202 0.297 40 0 ACABRN O=C1NCCn2c(Cl)ccc21 72414133 169387601 /nfs/dbraw/zinc/38/76/01/169387601.db2.gz ZFHLETWVIUZYMD-UHFFFAOYSA-N 0 0 170.599 0.885 40 0 ACABRN O=C1NC[C@H]2CCC[C@@H]1C2 1653153 169387619 /nfs/dbraw/zinc/38/76/19/169387619.db2.gz FQGRBOKULBNSIK-NKWVEPMBSA-N 0 0 139.198 0.923 40 0 ACABRN O=C1NC[C@H](c2ccccn2)N1 77261418 169387708 /nfs/dbraw/zinc/38/77/08/169387708.db2.gz VZRYDWZSEUDDGR-SSDOTTSWSA-N 0 0 163.180 0.436 40 0 ACABRN O=C1NC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 139669549 169387793 /nfs/dbraw/zinc/38/77/93/169387793.db2.gz WKXVMLDGXPRZRY-VGRMVHKJSA-N 0 0 151.209 0.779 40 0 ACABRN O=C1NCc2cc(CO)ccc21 80443237 169387798 /nfs/dbraw/zinc/38/77/98/169387798.db2.gz SCSGVDRDPKNSIW-UHFFFAOYSA-N 0 0 163.176 0.422 40 0 in-vitro ACABRN O=C1N[C@@H](O)c2cccc(F)c2O1 5461616 169387992 /nfs/dbraw/zinc/38/79/92/169387992.db2.gz AYKIXHPWJJDOKU-ZETCQYMHSA-N 0 0 183.138 0.919 40 0 ACABRN O=C1N[C@@H](O)c2ccccc2O1 2025849 169388054 /nfs/dbraw/zinc/38/80/54/169388054.db2.gz VKDPWSRLHGLVEX-ZETCQYMHSA-N 0 0 165.148 0.780 40 0 ACABRN O=C1NN[C@H]2CCCC[C@H]2O1 1563079 169388063 /nfs/dbraw/zinc/38/80/63/169388063.db2.gz CWAXWNITFMJFSY-NTSWFWBYSA-N 0 0 156.185 0.542 40 0 ACABRN O=C1N[C@@H]2[C@@H]3C=CC=C[C@@H](C3)[C@@H]12 45027822 169388069 /nfs/dbraw/zinc/38/80/69/169388069.db2.gz BEIQTEOUJQTISS-JQCXWYLXSA-N 0 0 161.204 0.863 40 0 ACABRN O=C1N[C@@H]2CCC[C@H]1C2 38888247 169388102 /nfs/dbraw/zinc/38/81/02/169388102.db2.gz BRGPSZFYMOKYSJ-NTSWFWBYSA-N 0 0 125.171 0.675 40 0 ACABRN O=C1N[C@@H](c2ccccc2)C[C@@H]1CO 218687383 169388128 /nfs/dbraw/zinc/38/81/28/169388128.db2.gz SFYCKSQZOPPITL-NXEZZACHSA-N 0 0 191.230 0.856 40 0 ACABRN O=C1N[C@@H]2CC[C@H]1C2 39390141 169388152 /nfs/dbraw/zinc/38/81/52/169388152.db2.gz UIVLZOWDXYXITH-CRCLSJGQSA-N 0 0 111.144 0.285 40 0 ACABRN O=C1N[C@@H](c2ccccc2)C[C@H]1CO 218687307 169388237 /nfs/dbraw/zinc/38/82/37/169388237.db2.gz SFYCKSQZOPPITL-VHSXEESVSA-N 0 0 191.230 0.856 40 0 ACABRN O=c1[nH][nH]c2c1CSCC2 169323434 169388337 /nfs/dbraw/zinc/38/83/37/169388337.db2.gz QNFWVOAVWAATCH-SCSAIBSYSA-N 0 0 156.210 0.225 40 0 ACABRN O=C1N[C@@H](O)c2c(F)cccc2O1 5664468 169388340 /nfs/dbraw/zinc/38/83/40/169388340.db2.gz YZGCYQLVTCYORX-ZETCQYMHSA-N 0 0 183.138 0.919 40 0 ACABRN O=C1NN[C@@H]2CCCC[C@@H]2O1 1563080 169388353 /nfs/dbraw/zinc/38/83/53/169388353.db2.gz CWAXWNITFMJFSY-RITPCOANSA-N 0 0 156.185 0.542 40 0 ACABRN O=C1N[C@@H](c2ccccc2)[C@@H]1O 34370192 169388428 /nfs/dbraw/zinc/38/84/28/169388428.db2.gz FBZSDKXFQUKDLD-YUMQZZPRSA-N 0 0 163.176 0.218 40 0 ACABRN O=C1N[C@@H](O)c2cc(O)ccc2O1 1574702 169388644 /nfs/dbraw/zinc/38/86/44/169388644.db2.gz IVCULHCNRCZORR-ZETCQYMHSA-N 0 0 181.147 0.485 40 0 ACABRN O=C1NN2CCN=C2c2ccccc21 1589266 169388683 /nfs/dbraw/zinc/38/86/83/169388683.db2.gz MCGYDKAPRZBLFV-UHFFFAOYSA-N 0 0 187.202 0.407 40 0 ACABRN O=C1NN[C@@H]2CCCC[C@H]2O1 1563078 169388709 /nfs/dbraw/zinc/38/87/09/169388709.db2.gz CWAXWNITFMJFSY-PHDIDXHHSA-N 0 0 156.185 0.542 40 0 ACABRN O=C1N[C@@H]2C=C[C@H]1C=C/C=C\2 104281149 169388718 /nfs/dbraw/zinc/38/87/18/169388718.db2.gz OTDUKMQLDZYJCD-MXNJPJAXSA-N 0 0 147.177 0.783 40 0 ACABRN O=C1N[C@@H]2C3[C@H]4C=CC(C=C[C@H]34)[C@@H]12 104278863 169388723 /nfs/dbraw/zinc/38/87/23/169388723.db2.gz MWRCOYWVZAPHAG-MLFANAJASA-N 0 0 173.215 0.719 40 0 ACABRN O=C1N[C@@H]2C=C[C@H]1C=C[C@@H]1C[C@@H]12 71785483 169388758 /nfs/dbraw/zinc/38/87/58/169388758.db2.gz UWBUMLKEJIIIDS-LURQLKTLSA-N 0 0 161.204 0.863 40 0 ACABRN O=C1N[C@@H](O)c2cc(CO)ccc2O1 5640055 169388773 /nfs/dbraw/zinc/38/87/73/169388773.db2.gz KHZZWJLGCACCTR-QMMMGPOBSA-N 0 0 195.174 0.272 40 0 ACABRN O=c1[nH][nH]c2c1CSCC2 169323435 169388787 /nfs/dbraw/zinc/38/87/87/169388787.db2.gz QNFWVOAVWAATCH-BYPYZUCNSA-N 0 0 156.210 0.225 40 0 ACABRN O=C1NN[C@H]2CCCC[C@@H]2O1 1563081 169388818 /nfs/dbraw/zinc/38/88/18/169388818.db2.gz CWAXWNITFMJFSY-WDSKDSINSA-N 0 0 156.185 0.542 40 0 ACABRN O=c1[nH]cc2[nH]cc(Cl)cc1-2 89212320 169388853 /nfs/dbraw/zinc/38/88/53/169388853.db2.gz DEIJFACUGWLVHU-UHFFFAOYSA-N 0 0 168.583 0.978 40 0 ACABRN O=C1N[C@@H]2CC=C[C@H]1C2 39094671 169388854 /nfs/dbraw/zinc/38/88/54/169388854.db2.gz MAXOBECCTHQVBS-NTSWFWBYSA-N 0 0 123.155 0.451 40 0 ACABRN O=C1N[S@](=O)Nc2sccc21 257198328 169389122 /nfs/dbraw/zinc/38/91/22/169389122.db2.gz ZCLYHVPITYKERB-NSHDSACASA-N 0 0 188.233 0.482 40 0 ACABRN O=C1N[C@H]2C=C[C@@H]1C=C[C@@H]1C[C@@H]12 71785484 169389151 /nfs/dbraw/zinc/38/91/51/169389151.db2.gz UWBUMLKEJIIIDS-KZVJFYERSA-N 0 0 161.204 0.863 40 0 ACABRN O=C1N[C@H]2C=C[C@@H]1C=C/C=C\2 104281145 169389166 /nfs/dbraw/zinc/38/91/66/169389166.db2.gz OTDUKMQLDZYJCD-WPZQOAMOSA-N 0 0 147.177 0.783 40 0 ACABRN O=C1N[C@@H]2[C@H]3CC[C@@H]3C[C@@H]12 45069969 169389194 /nfs/dbraw/zinc/38/91/94/169389194.db2.gz LNAQANQCWJQPIO-XZBKPIIZSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1N[C@H]2[C@H]1C[C@H]1CC[C@H]12 45069966 169389219 /nfs/dbraw/zinc/38/92/19/169389219.db2.gz LNAQANQCWJQPIO-DBRKOABJSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1N[S@@](=O)Nc2sccc21 257198327 169389228 /nfs/dbraw/zinc/38/92/28/169389228.db2.gz ZCLYHVPITYKERB-LLVKDONJSA-N 0 0 188.233 0.482 40 0 ACABRN O=C1N[C@H](c2ccccc2)[C@@H]1O 34370191 169389256 /nfs/dbraw/zinc/38/92/56/169389256.db2.gz FBZSDKXFQUKDLD-SFYZADRCSA-N 0 0 163.176 0.218 40 0 ACABRN O=C1N[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 4262075 169389296 /nfs/dbraw/zinc/38/92/96/169389296.db2.gz NPAUQPZSOILENA-BDVNFPICSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1Nc2c(F)ccc(F)c2[C@H]1O 42041520 169389338 /nfs/dbraw/zinc/38/93/38/169389338.db2.gz RRCDDFXWGFLXBL-SSDOTTSWSA-N 0 0 185.129 0.950 40 0 ACABRN O=C1N[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 1733344 169389367 /nfs/dbraw/zinc/38/93/67/169389367.db2.gz NPAUQPZSOILENA-WNJXEPBRSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1Nc2cc(F)c(F)cc2[C@@H]1O 42041544 169389383 /nfs/dbraw/zinc/38/93/83/169389383.db2.gz ALPFMOVKCKJATL-ZETCQYMHSA-N 0 0 185.129 0.950 40 0 ACABRN O=C1N[C@H](c2ccccc2)C[C@@H]1CO 218687549 169389402 /nfs/dbraw/zinc/38/94/02/169389402.db2.gz SFYCKSQZOPPITL-ZJUUUORDSA-N 0 0 191.230 0.856 40 0 ACABRN O=C1N[C@H](O)c2ccccc2O1 1851952 169389454 /nfs/dbraw/zinc/38/94/54/169389454.db2.gz VKDPWSRLHGLVEX-SSDOTTSWSA-N 0 0 165.148 0.780 40 0 ACABRN O=C1N[C@H](O)c2c(F)cccc2O1 1592815 169389531 /nfs/dbraw/zinc/38/95/31/169389531.db2.gz YZGCYQLVTCYORX-SSDOTTSWSA-N 0 0 183.138 0.919 40 0 ACABRN O=C1N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12 36072244 169389537 /nfs/dbraw/zinc/38/95/37/169389537.db2.gz NPAUQPZSOILENA-XZBKPIIZSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1N[C@H]2CC=C[C@@H]1C2 39094673 169389605 /nfs/dbraw/zinc/38/96/05/169389605.db2.gz MAXOBECCTHQVBS-RITPCOANSA-N 0 0 123.155 0.451 40 0 ACABRN O=C1N[C@H]2[C@H]1C[C@@H]1CC[C@H]12 45069961 169389671 /nfs/dbraw/zinc/38/96/71/169389671.db2.gz LNAQANQCWJQPIO-BDVNFPICSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1N[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 32098934 169389720 /nfs/dbraw/zinc/38/97/20/169389720.db2.gz WBZQHVKGKQXWMW-WNJXEPBRSA-N 0 0 135.166 0.307 40 0 ACABRN O=C1N[C@H](c2ccccc2)C[C@H]1CO 218687478 169389801 /nfs/dbraw/zinc/38/98/01/169389801.db2.gz SFYCKSQZOPPITL-UWVGGRQHSA-N 0 0 191.230 0.856 40 0 ACABRN O=C1N[C@@H]2[C@H]3CC[C@H]3C[C@@H]12 45069964 169389807 /nfs/dbraw/zinc/38/98/07/169389807.db2.gz LNAQANQCWJQPIO-VWDOSNQTSA-N 0 0 137.182 0.531 40 0 ACABRN O=C1N[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 4262076 169389816 /nfs/dbraw/zinc/38/98/16/169389816.db2.gz WBZQHVKGKQXWMW-XZBKPIIZSA-N 0 0 135.166 0.307 40 0 ACABRN O=C1Nc2c(ccc(F)c2F)[C@H]1O 42062220 169389847 /nfs/dbraw/zinc/38/98/47/169389847.db2.gz LYLVQOXHLOPVMN-SSDOTTSWSA-N 0 0 185.129 0.950 40 0 ACABRN O=C1N[C@@H]2[C@H]3C=CC=C[C@H](C3)[C@@H]12 45027821 169389864 /nfs/dbraw/zinc/38/98/64/169389864.db2.gz BEIQTEOUJQTISS-BZNPZCIMSA-N 0 0 161.204 0.863 40 0 ACABRN O=C1Nc2c(F)cccc2[C@@H]1O 42041508 169389866 /nfs/dbraw/zinc/38/98/66/169389866.db2.gz YTPPVSWZKCQRPQ-ZETCQYMHSA-N 0 0 167.139 0.811 40 0 ACABRN O=C1N[C@H](O)c2cc(O)ccc2O1 5665144 169389868 /nfs/dbraw/zinc/38/98/68/169389868.db2.gz IVCULHCNRCZORR-SSDOTTSWSA-N 0 0 181.147 0.485 40 0 ACABRN O=C1N[C@H](O)c2cccc(F)c2O1 1579860 169389899 /nfs/dbraw/zinc/38/98/99/169389899.db2.gz AYKIXHPWJJDOKU-SSDOTTSWSA-N 0 0 183.138 0.919 40 0 ACABRN O=C1N[C@H](c2cccnc2)C[C@H]1O 8419463 169389902 /nfs/dbraw/zinc/38/99/02/169389902.db2.gz FSKXGZNNGSEMFP-JGVFFNPUSA-N 0 0 178.191 0.004 40 0 ACABRN O=C1N[C@H](O)c2cc(CO)ccc2O1 1568231 169389905 /nfs/dbraw/zinc/38/99/05/169389905.db2.gz KHZZWJLGCACCTR-MRVPVSSYSA-N 0 0 195.174 0.272 40 0 ACABRN O=C1N[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 36072246 169389927 /nfs/dbraw/zinc/38/99/27/169389927.db2.gz WBZQHVKGKQXWMW-BDVNFPICSA-N 0 0 135.166 0.307 40 0 ACABRN O=C1N[C@H](c2ccccc2)[C@H]1O 34370193 169389953 /nfs/dbraw/zinc/38/99/53/169389953.db2.gz FBZSDKXFQUKDLD-HTQZYQBOSA-N 0 0 163.176 0.218 40 0 ACABRN O=C1OCC/C1=C1\CCCO1 5064272 169389977 /nfs/dbraw/zinc/38/99/77/169389977.db2.gz MWJVQZAHRZBCMH-SREVYHEPSA-N 0 0 154.165 0.998 40 0 ACABRN O=C1OCC/C1=C/[C@@H]1CO1 104165922 169390034 /nfs/dbraw/zinc/39/00/34/169390034.db2.gz GGDFWICLZVXAER-CWVDAHFDSA-N 0 0 140.138 0.259 40 0 ACABRN O=C1OCC=C1Br 30677954 169390073 /nfs/dbraw/zinc/39/00/73/169390073.db2.gz QSYHSDNIQZDYGF-UHFFFAOYSA-N 0 0 162.970 0.822 40 0 in-vitro ACABRN O=C1OCC/C1=C1/CCOC1 5339821 169390081 /nfs/dbraw/zinc/39/00/81/169390081.db2.gz YHKVAQGJEMAZMW-VOTSOKGWSA-N 0 0 154.165 0.650 40 0 ACABRN O=C1OCCC12CCC(O)CC2 91302038 169390102 /nfs/dbraw/zinc/39/01/02/169390102.db2.gz HHXRASSKCGPAQL-UHFFFAOYSA-N 0 0 170.208 0.855 40 0 ACABRN O=C1Nc2ncccc2C(=O)C1(F)F 6528412 169390117 /nfs/dbraw/zinc/39/01/17/169390117.db2.gz YPUQLOGTQFTPSG-UHFFFAOYSA-N 0 0 198.128 0.852 40 0 ACABRN O=C1Nc2ccccc2N[C@@H]1CCO 38700827 169390121 /nfs/dbraw/zinc/39/01/21/169390121.db2.gz DKYZVMRHGRTQAF-SECBINFHSA-N 0 0 192.218 0.802 40 0 ACABRN O=C1OCC/C1=C1\CCOC1 17044544 169390254 /nfs/dbraw/zinc/39/02/54/169390254.db2.gz YHKVAQGJEMAZMW-SREVYHEPSA-N 0 0 154.165 0.650 40 0 ACABRN O=C1Nc2ccccc2N2C(=O)C[C@H]12 20533735 169390258 /nfs/dbraw/zinc/39/02/58/169390258.db2.gz KQDBFSGEEIDNOV-MRVPVSSYSA-N 0 0 188.186 0.744 40 0 ACABRN O=C1OCC/C1=C/[C@H]1CO1 104165927 169390275 /nfs/dbraw/zinc/39/02/75/169390275.db2.gz GGDFWICLZVXAER-LMXCLXGDSA-N 0 0 140.138 0.259 40 0 ACABRN O=C1Nc2ccc3n[nH]cc3c2C1=O 5478755 169390321 /nfs/dbraw/zinc/39/03/21/169390321.db2.gz UMGWLVKMHWAVJS-UHFFFAOYSA-N 0 0 187.158 0.698 40 0 ACABRN O=C1Nc2ccccc2N[C@H]1CCO 38700829 169390474 /nfs/dbraw/zinc/39/04/74/169390474.db2.gz DKYZVMRHGRTQAF-VIFPVBQESA-N 0 0 192.218 0.802 40 0 ACABRN O=C1OCC/C1=C\[C@@H]1CO1 16037740 169390624 /nfs/dbraw/zinc/39/06/24/169390624.db2.gz GGDFWICLZVXAER-MXTDHUQFSA-N 0 0 140.138 0.259 40 0 ACABRN O=C1OCC/C1=C\[C@H]1CO1 16037739 169390678 /nfs/dbraw/zinc/39/06/78/169390678.db2.gz GGDFWICLZVXAER-QVQDZQDPSA-N 0 0 140.138 0.259 40 0 ACABRN O=C1OCC/C1=C1/CCCO1 12495516 169390811 /nfs/dbraw/zinc/39/08/11/169390811.db2.gz MWJVQZAHRZBCMH-VOTSOKGWSA-N 0 0 154.165 0.998 40 0 ACABRN O=C1Nc2ccccc2N2C(=O)C[C@@H]12 20533734 169390849 /nfs/dbraw/zinc/39/08/49/169390849.db2.gz KQDBFSGEEIDNOV-QMMMGPOBSA-N 0 0 188.186 0.744 40 0 ACABRN O=C1OCC2(CCCC2)[C@@H]1O 39059767 169390891 /nfs/dbraw/zinc/39/08/91/169390891.db2.gz WKCZDDXNJWASQB-ZCFIWIBFSA-N 0 0 156.181 0.465 40 0 ACABRN O=C1OCC[C@H]1Sc1nc[nH]n1 256028046 169391083 /nfs/dbraw/zinc/39/10/83/169391083.db2.gz QETBIUVTCAZLJD-SCSAIBSYSA-N 0 0 185.208 0.212 40 0 ACABRN O=C1OC[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 4974288 169391139 /nfs/dbraw/zinc/39/11/39/169391139.db2.gz WOJWXGGCIZZKFQ-ULAWRXDQSA-N 0 0 150.177 0.982 40 0 ACABRN O=C1OCCN(CCO)C12CCCC2 1677904 169391153 /nfs/dbraw/zinc/39/11/53/169391153.db2.gz QRHROEZTWXUCKW-UHFFFAOYSA-N 0 0 199.250 0.150 40 0 ACABRN O=C1OC[C@H]2C[C@@H]12 107114222 169391166 /nfs/dbraw/zinc/39/11/66/169391166.db2.gz PNEPXIIVGHYESL-QWWZWVQMSA-N 0 0 98.101 0.179 40 0 ACABRN O=C1OC[C@H]2[C@H]1[C@@H]1CC[C@H]2O1 409577 169391293 /nfs/dbraw/zinc/39/12/93/169391293.db2.gz ZMBDOIYQGZHKEU-JWXFUTCRSA-N 0 0 154.165 0.337 40 0 ACABRN O=C1OC[C@H]([C@H]2COC(=O)O2)O1 402875 169391310 /nfs/dbraw/zinc/39/13/10/169391310.db2.gz ZWGIZHOZSXFSNW-QWWZWVQMSA-N 0 0 174.108 0.057 40 0 ACABRN O=C1OC[C@@H]2[C@H]3C=C[C@H](O3)[C@H]12 1573023 169391317 /nfs/dbraw/zinc/39/13/17/169391317.db2.gz KIAQKKYOUVIGII-MVIOUDGNSA-N 0 0 152.149 0.113 40 0 ACABRN O=C1OC[C@H](C(F)F)O1 96308327 169391474 /nfs/dbraw/zinc/39/14/74/169391474.db2.gz ZMECTHNQTVQYSB-UWTATZPHSA-N 0 0 138.069 0.787 40 0 ACABRN O=C1OC[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 2518774 169391539 /nfs/dbraw/zinc/39/15/39/169391539.db2.gz ZMBDOIYQGZHKEU-MVIOUDGNSA-N 0 0 154.165 0.337 40 0 ACABRN O=C1OC[C@@H](C(F)F)O1 96308328 169391550 /nfs/dbraw/zinc/39/15/50/169391550.db2.gz ZMECTHNQTVQYSB-REOHCLBHSA-N 0 0 138.069 0.787 40 0 ACABRN O=C1OC[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 4974289 169391568 /nfs/dbraw/zinc/39/15/68/169391568.db2.gz WOJWXGGCIZZKFQ-LXGUWJNJSA-N 0 0 150.177 0.982 40 0 ACABRN O=C1OCN(c2ccccc2)C1=O 104507620 169391609 /nfs/dbraw/zinc/39/16/09/169391609.db2.gz NCUNABGMFJSDGB-UHFFFAOYSA-N 0 0 177.159 0.534 40 0 ACABRN O=C1OC[C@@H]([C@@H]2COC(=O)O2)O1 402876 169391658 /nfs/dbraw/zinc/39/16/58/169391658.db2.gz ZWGIZHOZSXFSNW-IMJSIDKUSA-N 0 0 174.108 0.057 40 0 ACABRN O=C1OCCc2ccncc21 4098449 169391719 /nfs/dbraw/zinc/39/17/19/169391719.db2.gz SIIDHCZFMSEKDS-UHFFFAOYSA-N 0 0 149.149 0.795 40 0 biogenic,in-vitro ACABRN O=C1OCC[C@@H]1Sc1nc[nH]n1 256028045 169391776 /nfs/dbraw/zinc/39/17/76/169391776.db2.gz QETBIUVTCAZLJD-BYPYZUCNSA-N 0 0 185.208 0.212 40 0 ACABRN O=C1OC[C@@H]2C[C@H]12 34545539 169391834 /nfs/dbraw/zinc/39/18/34/169391834.db2.gz PNEPXIIVGHYESL-IMJSIDKUSA-N 0 0 98.101 0.179 40 0 ACABRN O=C1OC[C@@H]([C@H]2COC(=O)O2)O1 402874 169391894 /nfs/dbraw/zinc/39/18/94/169391894.db2.gz ZWGIZHOZSXFSNW-ZXZARUISSA-N 0 0 174.108 0.057 40 0 ACABRN O=C1OCc2cnccc21 1592491 169392225 /nfs/dbraw/zinc/39/22/25/169392225.db2.gz GSVGNTLLELAQEF-UHFFFAOYSA-N 0 0 135.122 0.752 40 0 ACABRN O=C1OC[C@H]2[C@H]3C=C[C@H](O3)[C@H]12 5600784 169392253 /nfs/dbraw/zinc/39/22/53/169392253.db2.gz KIAQKKYOUVIGII-BNHYGAARSA-N 0 0 152.149 0.113 40 0 ACABRN O=C1OCc2ccccc2[C@H]1O 1698218 169392292 /nfs/dbraw/zinc/39/22/92/169392292.db2.gz DCLANZFOLYMUPC-MRVPVSSYSA-N 0 0 164.160 0.777 40 0 ACABRN O=C1OCc2ccccc2[C@@H]1O 4963693 169392304 /nfs/dbraw/zinc/39/23/04/169392304.db2.gz DCLANZFOLYMUPC-QMMMGPOBSA-N 0 0 164.160 0.777 40 0 ACABRN O=C1[C@@H]2CCO[C@@H]2N=C2CCCN12 31687585 169392444 /nfs/dbraw/zinc/39/24/44/169392444.db2.gz BCPSKROMGNVHJZ-SVRRBLITSA-N 0 0 180.207 0.384 40 0 ACABRN O=C1SC(=O)[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1 5134579 169392448 /nfs/dbraw/zinc/39/24/48/169392448.db2.gz CKSGDNACNWITHQ-GUCUJZIJSA-N 0 0 184.216 0.580 40 0 ACABRN O=C1[C@@H](O)CCN1CC(F)(F)F 225522376 169392461 /nfs/dbraw/zinc/39/24/61/169392461.db2.gz YYUJHPARFSMYDE-BYPYZUCNSA-N 0 0 183.129 0.142 40 0 ACABRN O=C1O[C@H]2CC=C[C@@H]1C2 1615913 169392513 /nfs/dbraw/zinc/39/25/13/169392513.db2.gz LEPIIFKETJFCNZ-RITPCOANSA-N 0 0 124.139 0.878 40 0 ACABRN O=C1O[C@H]2CSC[C@@H]2O1 5574452 169392568 /nfs/dbraw/zinc/39/25/68/169392568.db2.gz HCBUMJUGIHKWQZ-IMJSIDKUSA-N 0 0 146.167 0.637 40 0 ACABRN O=C1[C@@H]2CCO[C@H]2N=C2CCCN12 31687592 169392573 /nfs/dbraw/zinc/39/25/73/169392573.db2.gz BCPSKROMGNVHJZ-HTRCEHHLSA-N 0 0 180.207 0.384 40 0 ACABRN O=C1SC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12 2558189 169392595 /nfs/dbraw/zinc/39/25/95/169392595.db2.gz CKSGDNACNWITHQ-FBXFSONDSA-N 0 0 184.216 0.580 40 0 ACABRN O=C1O[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2O1 18024296 169392607 /nfs/dbraw/zinc/39/26/07/169392607.db2.gz INYLBMCGXTVFRW-FBXFSONDSA-N 0 0 154.121 0.228 40 0 ACABRN O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@@H]1[C@@H]23 4831103 169392623 /nfs/dbraw/zinc/39/26/23/169392623.db2.gz VTDYBGTVRNKWAL-MBXMOIHESA-N 0 0 192.214 0.651 40 0 ACABRN O=C1SCC[C@H]1CO 5600173 169392642 /nfs/dbraw/zinc/39/26/42/169392642.db2.gz NNBGFRABULEDJS-BYPYZUCNSA-N 0 0 132.184 0.258 40 0 ACABRN O=C1SCC[C@@H]1CO 5371686 169392669 /nfs/dbraw/zinc/39/26/69/169392669.db2.gz NNBGFRABULEDJS-SCSAIBSYSA-N 0 0 132.184 0.258 40 0 ACABRN O=C1O[C@H]2CCC[C@@H]1O2 394836 169392783 /nfs/dbraw/zinc/39/27/83/169392783.db2.gz FDTQYEHORIQWRC-WHFBIAKZSA-N 0 0 128.127 0.438 40 0 ACABRN O=C1O[C@H]2CCCC[C@@H]2OC1=O 1700355 169392806 /nfs/dbraw/zinc/39/28/06/169392806.db2.gz KCNYLOFBEOEEGA-WDSKDSINSA-N 0 0 170.164 0.398 40 0 ACABRN O=C1[C@@H](O)CCN1Cc1ccccc1 4352984 169392840 /nfs/dbraw/zinc/39/28/40/169392840.db2.gz ZFKSGLSXEGBCIH-JTQLQIEISA-N 0 0 191.230 0.780 40 0 ACABRN O=C1SC(=O)[C@H]2[C@H]1[C@@H]1CC[C@H]2O1 35024637 169392895 /nfs/dbraw/zinc/39/28/95/169392895.db2.gz CKSGDNACNWITHQ-JGWLITMVSA-N 0 0 184.216 0.580 40 0 ACABRN O=C1SC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]12 95883216 169392907 /nfs/dbraw/zinc/39/29/07/169392907.db2.gz CKSGDNACNWITHQ-FSIIMWSLSA-N 0 0 184.216 0.580 40 0 ACABRN O=C1O[C@H]2CC[C@@H]1C2 1676523 169392908 /nfs/dbraw/zinc/39/29/08/169392908.db2.gz PXIPIYIAXWNZCU-UHNVWZDZSA-N 0 0 112.128 0.712 40 0 ACABRN O=C1[C@@H]2O[C@@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 140048942 169392978 /nfs/dbraw/zinc/39/29/78/169392978.db2.gz CDIVHOHRKOWDBQ-AQGYCGNHSA-N 0 0 190.198 0.344 40 0 ACABRN O=C1O[C@H]2CCCC[C@H]2OC1=O 12403010 169393003 /nfs/dbraw/zinc/39/30/03/169393003.db2.gz KCNYLOFBEOEEGA-OLQVQODUSA-N 0 0 170.164 0.398 40 0 ACABRN O=C1C[C@@](O)(c2ccccc2)OC1=O 5604297 169393010 /nfs/dbraw/zinc/39/30/10/169393010.db2.gz OVLHDKVRFKOHPW-JTQLQIEISA-N 0 0 192.170 0.830 40 0 ACABRN O=C1[C@@H](O)CCN1C1CCCCC1 4352985 169393037 /nfs/dbraw/zinc/39/30/37/169393037.db2.gz DOYJWZYLOQTRFQ-VIFPVBQESA-N 0 0 183.251 0.912 40 0 ACABRN O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)[C@H]2O 5185550 169393229 /nfs/dbraw/zinc/39/32/29/169393229.db2.gz MDHZLHGRJCMNLA-QKCLAQEOSA-N 0 0 166.220 0.982 40 0 ACABRN O=C1[C@H](O)CCN1CC(F)(F)F 225522350 169393243 /nfs/dbraw/zinc/39/32/43/169393243.db2.gz YYUJHPARFSMYDE-SCSAIBSYSA-N 0 0 183.129 0.142 40 0 ACABRN O=C1c2ccccc2C(=O)N1[N+](=O)[O-] 1555493 169393290 /nfs/dbraw/zinc/39/32/90/169393290.db2.gz JKLDLZVPEFRPLS-UHFFFAOYSA-N 0 0 192.130 0.474 40 0 ACABRN O=C1[C@H](O)CCN1C1CCCCC1 5413342 169393321 /nfs/dbraw/zinc/39/33/21/169393321.db2.gz DOYJWZYLOQTRFQ-SECBINFHSA-N 0 0 183.251 0.912 40 0 ACABRN O=C1[C@H](O)CCN1Cc1ccccc1 100357896 169393433 /nfs/dbraw/zinc/39/34/33/169393433.db2.gz ZFKSGLSXEGBCIH-SNVBAGLBSA-N 0 0 191.230 0.780 40 0 ACABRN O=C1[C@H]2CCO[C@@H]2N=C2CCCN12 31687589 169393438 /nfs/dbraw/zinc/39/34/38/169393438.db2.gz BCPSKROMGNVHJZ-XPUUQOCRSA-N 0 0 180.207 0.384 40 0 ACABRN O=C1[C@H]2CCO[C@H]2N=C2CCCN12 31687598 169393572 /nfs/dbraw/zinc/39/35/72/169393572.db2.gz BCPSKROMGNVHJZ-POYBYMJQSA-N 0 0 180.207 0.384 40 0 ACABRN O=C1[C@H]2O[C@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 140049247 169393587 /nfs/dbraw/zinc/39/35/87/169393587.db2.gz CDIVHOHRKOWDBQ-VKSUTUQISA-N 0 0 190.198 0.344 40 0 ACABRN O=C1[C@H]2CC[C@@H]1CC(CO)C2 85385960 169393600 /nfs/dbraw/zinc/39/36/00/169393600.db2.gz JPYKIRBDXUDDGO-IEESLHIDSA-N 0 0 154.209 0.984 40 0 ACABRN O=C1[C@H]2O[C@H]2C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 34114989 169393659 /nfs/dbraw/zinc/39/36/59/169393659.db2.gz CDIVHOHRKOWDBQ-LDGYJWSESA-N 0 0 190.198 0.344 40 0 ACABRN O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)[C@@H]2O 5185544 169393858 /nfs/dbraw/zinc/39/38/58/169393858.db2.gz MDHZLHGRJCMNLA-DMAGGPPCSA-N 0 0 166.220 0.982 40 0 ACABRN O=C1[C@H]2CC[C@@H]1[C@H]1C=C[C@@H]2O1 3851548 169393901 /nfs/dbraw/zinc/39/39/01/169393901.db2.gz FHOHBNNKNDJQNB-KVFPUHGPSA-N 0 0 150.177 0.919 40 0 ACABRN O=c1c2ccc[nH]c-2cn1CCO 89157553 169394093 /nfs/dbraw/zinc/39/40/93/169394093.db2.gz JTHRNOWMFUAHJA-UHFFFAOYSA-N 0 0 178.191 0.030 40 0 in-vitro ACABRN O=C1c2ccccc2[C@H]2NCCN12 39184965 169394117 /nfs/dbraw/zinc/39/41/17/169394117.db2.gz BHTOLNUCTNDTDU-VIFPVBQESA-N 0 0 174.203 0.744 40 0 ACABRN O=C1c2ccccc2[C@@H]2NCCN12 39184964 169394237 /nfs/dbraw/zinc/39/42/37/169394237.db2.gz BHTOLNUCTNDTDU-SECBINFHSA-N 0 0 174.203 0.744 40 0 ACABRN O=CC(=O)C1CC1 5133470 169394405 /nfs/dbraw/zinc/39/44/05/169394405.db2.gz PHGZFKPNFFEOIR-UHFFFAOYSA-N 0 0 98.101 0.164 40 0 ACABRN O=CC(=O)c1ccncc1 72230695 169394494 /nfs/dbraw/zinc/39/44/94/169394494.db2.gz TZFYLDICGWHVGE-UHFFFAOYSA-N 0 0 135.122 0.463 40 0 ACABRN O=CC(=O)c1ccccn1 72230696 169394664 /nfs/dbraw/zinc/39/46/64/169394664.db2.gz OKFDXTIEYZZMOM-UHFFFAOYSA-N 0 0 135.122 0.463 40 0 ACABRN O=CC(=O)c1ccc[nH]1 77260027 169394899 /nfs/dbraw/zinc/39/48/99/169394899.db2.gz CNLAIUTUOLJNDC-UHFFFAOYSA-N 0 0 123.111 0.396 40 0 ACABRN O=CC(=O)c1ccc2c(c1)OCCO2 83224059 169395111 /nfs/dbraw/zinc/39/51/11/169395111.db2.gz SZVCRJJUZLMPDH-UHFFFAOYSA-N 0 0 192.170 0.839 40 0 ACABRN O=CC(=O)c1cccnc1 38409849 169395116 /nfs/dbraw/zinc/39/51/16/169395116.db2.gz WWWQVIHKOJBDHJ-UHFFFAOYSA-N 0 0 135.122 0.463 40 0 ACABRN O=CC(=O)c1cncs1 98175578 169395190 /nfs/dbraw/zinc/39/51/90/169395190.db2.gz UVMWYDALNVIVGU-UHFFFAOYSA-N 0 0 141.151 0.525 40 0 ACABRN O=CC1=C[C@H](C(F)(F)F)NN1 217738526 169395938 /nfs/dbraw/zinc/39/59/38/169395938.db2.gz KZIRLSISPQDRBH-SCSAIBSYSA-N 0 0 166.102 0.466 40 0 ACABRN O=CC1=C[C@@H](C(F)(F)F)NN1 217738451 169396024 /nfs/dbraw/zinc/39/60/24/169396024.db2.gz KZIRLSISPQDRBH-BYPYZUCNSA-N 0 0 166.102 0.466 40 0 ACABRN O=CN/C=C/c1cc(O)ccc1O 100304497 169397320 /nfs/dbraw/zinc/39/73/20/169397320.db2.gz SIHZWGODIRRSRA-ONEGZZNKSA-N 0 0 179.175 0.815 40 0 in-vitro ACABRN O=CN/C=C\c1cc(O)ccc1O 13115350 169397986 /nfs/dbraw/zinc/39/79/86/169397986.db2.gz SIHZWGODIRRSRA-ARJAWSKDSA-N 0 0 179.175 0.815 40 0 ACABRN O=CNC1(CO)CCCCC1 1723233 169398237 /nfs/dbraw/zinc/39/82/37/169398237.db2.gz PEDDUVBRQPECOW-UHFFFAOYSA-N 0 0 157.213 0.428 40 0 ACABRN O=CNCCCCCCNC=O 1621027 169398255 /nfs/dbraw/zinc/39/82/55/169398255.db2.gz LVDFMQLCDCNNKK-UHFFFAOYSA-N 0 0 172.228 0.039 40 0 ACABRN O=CN1CCC[C@H]1c1ccc[nH]c1=O 72212293 169398291 /nfs/dbraw/zinc/39/82/91/169398291.db2.gz GGOITUFZWWOUMT-VIFPVBQESA-N 0 0 192.218 0.668 40 0 ACABRN O=CN1CCC[C@H]1c1ccc(=O)[nH]c1 72212243 169398346 /nfs/dbraw/zinc/39/83/46/169398346.db2.gz XUQDQNCFBYCPIV-VIFPVBQESA-N 0 0 192.218 0.668 40 0 ACABRN O=CNCS(=O)(=O)c1ccccc1 95890299 169398442 /nfs/dbraw/zinc/39/84/42/169398442.db2.gz BMTTYUJPCJVXEU-UHFFFAOYSA-N 0 0 199.231 0.164 40 0 ACABRN O=CNCc1cccnc1 8701028 169398819 /nfs/dbraw/zinc/39/88/19/169398819.db2.gz MTZSCSUNHLJVTD-UHFFFAOYSA-N 0 0 136.154 0.328 40 0 ACABRN O=CN1CCC[C@@H]1c1ccc[nH]c1=O 72212294 169398872 /nfs/dbraw/zinc/39/88/72/169398872.db2.gz GGOITUFZWWOUMT-SECBINFHSA-N 0 0 192.218 0.668 40 0 ACABRN O=CN1CCC[C@@H]1c1ccc(=O)[nH]c1 72212244 169398882 /nfs/dbraw/zinc/39/88/82/169398882.db2.gz XUQDQNCFBYCPIV-SECBINFHSA-N 0 0 192.218 0.668 40 0 ACABRN O=CNCC(=O)Nc1ccccc1 1871218 169398979 /nfs/dbraw/zinc/39/89/79/169398979.db2.gz AXZFINGICKCIHO-UHFFFAOYSA-N 0 0 178.191 0.371 40 0 ACABRN O=CN1CCN(c2nccs2)CC1 57469799 169399015 /nfs/dbraw/zinc/39/90/15/169399015.db2.gz OYWOQCCTDFSVCY-UHFFFAOYSA-N 0 0 197.263 0.422 40 0 ACABRN O=CNc1ccncc1 23993715 169399150 /nfs/dbraw/zinc/39/91/50/169399150.db2.gz GSBXXONXMOZQSW-UHFFFAOYSA-N 0 0 122.127 0.650 40 0 ACABRN O=CO[C@H]1CCC[C@@H]1OC=O 1677855 169399157 /nfs/dbraw/zinc/39/91/57/169399157.db2.gz PKJYGZGNBLPKOM-BQBZGAKWSA-N 0 0 158.153 0.254 40 0 ACABRN O=COCC(F)F 72265745 169399293 /nfs/dbraw/zinc/39/92/93/169399293.db2.gz VAXZXQURAFVHFF-UHFFFAOYSA-N 0 0 110.059 0.425 40 0 ACABRN O=CO[C@@H]1CCC[C@H]1OC=O 1677854 169399347 /nfs/dbraw/zinc/39/93/47/169399347.db2.gz PKJYGZGNBLPKOM-RNFRBKRXSA-N 0 0 158.153 0.254 40 0 ACABRN O=CNc1ncccn1 393958 169399369 /nfs/dbraw/zinc/39/93/69/169399369.db2.gz ANCSTOBSCOWSPF-UHFFFAOYSA-N 0 0 123.115 0.045 40 0 in-vitro ACABRN O=COCCCF 72265733 169399410 /nfs/dbraw/zinc/39/94/10/169399410.db2.gz BGYKNOPQMVSSJU-UHFFFAOYSA-N 0 0 106.096 0.519 40 0 ACABRN O=CO[C@H]1CCC[C@H]1OC=O 15881958 169399456 /nfs/dbraw/zinc/39/94/56/169399456.db2.gz PKJYGZGNBLPKOM-KNVOCYPGSA-N 0 0 158.153 0.254 40 0 ACABRN O=CNc1cccnc1C1OCCO1 15858184 169399510 /nfs/dbraw/zinc/39/95/10/169399510.db2.gz SIANTIYTOQJCIK-UHFFFAOYSA-N 0 0 194.190 0.695 40 0 ACABRN O=CNc1cccc(NC=O)n1 62701875 169399539 /nfs/dbraw/zinc/39/95/39/169399539.db2.gz SAXTZMGRTZKLBT-UHFFFAOYSA-N 0 0 165.152 0.218 40 0 ACABRN O=CNc1ccc(NC=O)cc1 39252147 169399622 /nfs/dbraw/zinc/39/96/22/169399622.db2.gz KDLCQMBNDVZRKM-UHFFFAOYSA-N 0 0 164.164 0.823 40 0 ACABRN O=COCCCCCOC=O 1583798 169399631 /nfs/dbraw/zinc/39/96/31/169399631.db2.gz UFUBXBNNMWIXNH-UHFFFAOYSA-N 0 0 160.169 0.503 40 0 ACABRN O=Cc1c[nH]cc(Cl)c1=O 95773647 169402474 /nfs/dbraw/zinc/40/24/74/169402474.db2.gz ALPNVENFFWNYPU-UHFFFAOYSA-N 0 0 157.556 0.841 40 0 ACABRN O=Cc1c(O)ccc2c1OCCO2 36448248 169402515 /nfs/dbraw/zinc/40/25/15/169402515.db2.gz UKSCFPMGORNPMF-UHFFFAOYSA-N 0 0 180.159 0.976 40 0 ACABRN O=Cc1c[nH]c2ccc(=O)[nH]c12 38916073 169402803 /nfs/dbraw/zinc/40/28/03/169402803.db2.gz AXNMCDFZDRNVMZ-UHFFFAOYSA-N 0 0 162.148 0.669 40 0 in-vitro ACABRN O=Cc1cc(Cl)ncn1 26461796 169403076 /nfs/dbraw/zinc/40/30/76/169403076.db2.gz VFORWTKKMGPWFM-UHFFFAOYSA-N 0 0 142.545 0.943 40 0 ACABRN O=Cc1ccc2nc[nH]c(=O)c2c1 91301807 169404547 /nfs/dbraw/zinc/40/45/47/169404547.db2.gz DLOKNBKFOURBEQ-UHFFFAOYSA-N 0 0 174.159 0.736 40 0 ACABRN O=CC1=CCC(=O)O1 14452868 169405019 /nfs/dbraw/zinc/40/50/19/169405019.db2.gz QVYAWBLDJPTXHS-UHFFFAOYSA-N 0 0 112.084 0.798 40 0 ACABRN O=Cc1ccc2[nH]c(CO)nc2c1 45238573 169405298 /nfs/dbraw/zinc/40/52/98/169405298.db2.gz AYLLGDTXYDIBQC-UHFFFAOYSA-N 0 0 176.175 0.868 40 0 ACABRN O=Cc1cccn2ncnc12 82408905 169406281 /nfs/dbraw/zinc/40/62/81/169406281.db2.gz FJCUWKXNQUGVPH-UHFFFAOYSA-N 0 0 147.137 0.542 40 0 ACABRN O=Cc1cncnc1Cl 82409553 169406623 /nfs/dbraw/zinc/40/66/23/169406623.db2.gz LXURCICIRYXVQX-UHFFFAOYSA-N 0 0 142.545 0.943 40 0 ACABRN O=Cc1[nH]nc2c1COCC2 24732346 169406706 /nfs/dbraw/zinc/40/67/06/169406706.db2.gz LQRAJZOJRAQCMZ-UHFFFAOYSA-N 0 0 152.153 0.295 40 0 in-vitro ACABRN O=Cc1csc(CO)n1 20446533 169407133 /nfs/dbraw/zinc/40/71/33/169407133.db2.gz NDRDKDPVRCEBSU-UHFFFAOYSA-N 0 0 143.167 0.448 40 0 ACABRN O=Cc1nnc(C(F)(F)F)o1 95642138 169407568 /nfs/dbraw/zinc/40/75/68/169407568.db2.gz MOXNJYNUHNGYNE-UHFFFAOYSA-N 0 0 166.058 0.901 40 0 ACABRN O=Cc1nc2ccccc2[nH]c1=O 34203949 169407932 /nfs/dbraw/zinc/40/79/32/169407932.db2.gz OAFKMALNLWUEHO-UHFFFAOYSA-N 0 0 174.159 0.736 40 0 ACABRN O=Cc1nnc2n1CCC2 24398276 169408178 /nfs/dbraw/zinc/40/81/78/169408178.db2.gz GUUXIRCMORKOCO-UHFFFAOYSA-N 0 0 137.142 0.037 40 0 ACABRN O=Cn1c(=O)[nH]c2ccccc21 1510334 169408739 /nfs/dbraw/zinc/40/87/39/169408739.db2.gz BXSVSPGIIKCJHA-UHFFFAOYSA-N 0 0 162.148 0.368 40 0 ACABRN O=NNc1cncc(NN=O)n1 6524484 169408897 /nfs/dbraw/zinc/40/88/97/169408897.db2.gz YYFBJYIQOGOONU-UHFFFAOYSA-N 0 0 168.116 0.663 40 0 ACABRN O=S(=O)(C1CC1)N1CCCC1 34115612 169410102 /nfs/dbraw/zinc/41/01/02/169410102.db2.gz RTPJLHFUSKYLND-UHFFFAOYSA-N 0 0 175.253 0.574 40 0 ACABRN O=S(=O)(CC1CC1)NC1CC1 83140097 169410449 /nfs/dbraw/zinc/41/04/49/169410449.db2.gz HTWLXTJRTIIGDN-UHFFFAOYSA-N 0 0 175.253 0.478 40 0 ACABRN O=[N+]([O-])C=C1NCCS1 38196188 169412749 /nfs/dbraw/zinc/41/27/49/169412749.db2.gz IDEZECZCLMOIJN-ARJAWSKDSA-N 0 0 146.171 0.398 40 0 ACABRN O=[S@@]1Cc2c[nH]nc2C1 242687754 169415190 /nfs/dbraw/zinc/41/51/90/169415190.db2.gz UUXZHVAMANDAPE-SECBINFHSA-N 0 0 142.183 0.172 40 0 ACABRN O=[S@]1CCCO1 5051739 169415391 /nfs/dbraw/zinc/41/53/91/169415391.db2.gz YGHWXJJKYJXSAY-LURJTMIESA-N 0 0 106.146 0.070 40 0 ACABRN O=c1[nH]c2c(c(=O)[nH]1)CCCCC2 1757939 169416177 /nfs/dbraw/zinc/41/61/77/169416177.db2.gz PXILTEYPVYROAH-UHFFFAOYSA-N 0 0 180.207 0.332 40 0 ACABRN O=c1[nH]c2cc3[nH]c(=O)[nH]c3cc2[nH]1 17087286 169416387 /nfs/dbraw/zinc/41/63/87/169416387.db2.gz CSAVCSGHAVQOGS-UHFFFAOYSA-N 0 0 190.162 0.026 40 0 ACABRN O=c1[nH]c2cccnc2s1 39134854 169416819 /nfs/dbraw/zinc/41/68/19/169416819.db2.gz HXNDHWLIFLZUKR-UHFFFAOYSA-N 0 0 152.178 0.985 40 0 ACABRN O=c1[nH]ccn2nc3c(c12)COCC3 96516333 169417129 /nfs/dbraw/zinc/41/71/29/169417129.db2.gz ICTNKCPBHZYNHY-UHFFFAOYSA-N 0 0 191.190 0.095 40 0 ACABRN O=c1[nH]ccc2c1CCCN2 18291 169417203 /nfs/dbraw/zinc/41/72/03/169417203.db2.gz NXLIAWQPRVOLPK-UHFFFAOYSA-N 0 0 150.181 0.733 40 0 ACABRN O=c1[nH]ccc2oc(CO)cc12 217471846 169417554 /nfs/dbraw/zinc/41/75/54/169417554.db2.gz YPHFBNZBIHDHBT-UHFFFAOYSA-N 0 0 165.148 0.613 40 0 ACABRN O=c1cc[nH]c2c1CCC2 39052035 169418609 /nfs/dbraw/zinc/41/86/09/169418609.db2.gz UTXPJLWOBZZOAL-UHFFFAOYSA-N 0 0 135.166 0.864 40 0 ACABRN O=c1ccc2c([nH]1)CCOC2 167792359 169419866 /nfs/dbraw/zinc/41/98/66/169419866.db2.gz ZBSLYFFCCULPLP-UHFFFAOYSA-N 0 0 151.165 0.448 40 0 ACABRN O=c1ccc2c[nH]nc2[nH]1 18543190 169420176 /nfs/dbraw/zinc/42/01/76/169420176.db2.gz USFSKUQFHBPJNW-UHFFFAOYSA-N 0 0 135.126 0.251 40 0 ACABRN O=c1cnc2ccccc2cn1 44563909 169420709 /nfs/dbraw/zinc/42/07/09/169420709.db2.gz VGERIVJMRIOZET-UHFFFAOYSA-N 0 0 158.160 0.990 40 0 ACABRN OCC(CO)Cc1ccc(F)cc1 58520301 169423132 /nfs/dbraw/zinc/42/31/32/169423132.db2.gz MWBJSKKPIQOXMU-UHFFFAOYSA-N 0 0 184.210 0.969 40 0 ACABRN OCC(CO)Cc1cccs1 85395382 169423281 /nfs/dbraw/zinc/42/32/81/169423281.db2.gz BNBYLEAAXUKLDU-UHFFFAOYSA-N 0 0 172.249 0.891 40 0 ACABRN OC1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2 100259800 169423471 /nfs/dbraw/zinc/42/34/71/169423471.db2.gz AUKWRHADVIQZRJ-GQDYVDLUSA-N 0 0 168.236 0.918 40 0 ACABRN OC1C[C@@H]2CC[C@H](C1)C21OCCO1 39185192 169423533 /nfs/dbraw/zinc/42/35/33/169423533.db2.gz FPZARQSEVWGCES-JVHMLUBASA-N 0 0 184.235 0.910 40 0 ACABRN OCC1(c2cccnc2)OCCO1 13208348 169423676 /nfs/dbraw/zinc/42/36/76/169423676.db2.gz HITIBZBAAGALCE-UHFFFAOYSA-N 0 0 181.191 0.274 40 0 ACABRN OCC1CN(CC(F)(F)F)C1 84989689 169423713 /nfs/dbraw/zinc/42/37/13/169423713.db2.gz VPBVSAYYNXJADB-UHFFFAOYSA-N 0 0 169.146 0.473 40 0 ACABRN OCC1([C@@H](O)C2CCC2)CC1 96527225 169423726 /nfs/dbraw/zinc/42/37/26/169423726.db2.gz YXOKWHYBCKBKDV-QMMMGPOBSA-N 0 0 156.225 0.920 40 0 ACABRN OCC1=NC(c2ccccc2)=NC1 103603275 169423828 /nfs/dbraw/zinc/42/38/28/169423828.db2.gz OUJNYUNBIFFVBM-UHFFFAOYSA-N 0 0 174.203 0.880 40 0 ACABRN OCC12CC(CO)(C1)C2 87493182 169424105 /nfs/dbraw/zinc/42/41/05/169424105.db2.gz JYAXTAAJBSRXMB-UHFFFAOYSA-N 0 0 128.171 0.141 40 0 ACABRN OCC12CC(F)(C1)C2 142730220 169424131 /nfs/dbraw/zinc/42/41/31/169424131.db2.gz XDKHOYUFVZFMBS-UHFFFAOYSA-N 0 0 116.135 0.871 40 0 ACABRN OCCCC1COC1 39017082 169424526 /nfs/dbraw/zinc/42/45/26/169424526.db2.gz WBFRPUZTMGJPDQ-UHFFFAOYSA-N 0 0 116.160 0.405 40 0 ACABRN OCCCNc1ncnc2n[nH]cc12 3953968 169425947 /nfs/dbraw/zinc/42/59/47/169425947.db2.gz NVGYTYGABQMFNU-UHFFFAOYSA-N 0 0 193.210 0.147 40 0 in-vitro ACABRN OCCN1CCSC1=S 4748261 169426990 /nfs/dbraw/zinc/42/69/90/169426990.db2.gz XHLZMAZEZRGAQO-UHFFFAOYSA-N 0 0 163.267 0.312 40 0 ACABRN OCCNc1ccc(O)cc1 13517940 169428764 /nfs/dbraw/zinc/42/87/64/169428764.db2.gz SOVXTYUYJRFSOG-UHFFFAOYSA-N 0 0 153.181 0.796 40 0 ACABRN OCCc1ncccn1 39052620 169430360 /nfs/dbraw/zinc/43/03/60/169430360.db2.gz YYIWCGLAEFPUFI-UHFFFAOYSA-N 0 0 124.143 0.011 40 0 in-vitro ACABRN OCCn1nc(CO)c2ccccc21 72219991 169430534 /nfs/dbraw/zinc/43/05/34/169430534.db2.gz SPLSQAODOQETLS-UHFFFAOYSA-N 0 0 192.218 0.521 40 0 ACABRN OCCc1ccc(CCO)nc1 44379710 169430965 /nfs/dbraw/zinc/43/09/65/169430965.db2.gz ZAARSEJOINDRMU-UHFFFAOYSA-N 0 0 167.208 0.151 40 0 in-vitro ACABRN OC[C@@H](O)Cc1ccccc1 3581280 169431672 /nfs/dbraw/zinc/43/16/72/169431672.db2.gz JHWQMXKQJVAWKI-VIFPVBQESA-N 0 0 152.193 0.582 40 0 in-vivo ACABRN OC[C@@H]1CCCCC12OCCO2 6021913 169432151 /nfs/dbraw/zinc/43/21/51/169432151.db2.gz PEAQWZZFHDUADY-QMMMGPOBSA-N 0 0 172.224 0.912 40 0 ACABRN OC[C@@H]1CCO[C@@H]1C(F)(F)F 217609203 169432251 /nfs/dbraw/zinc/43/22/51/169432251.db2.gz WWOIRWKNGJBNCS-WHFBIAKZSA-N 0 0 170.130 0.946 40 0 ACABRN OC[C@@H]1CCC[C@H]1CO 1577873 169432893 /nfs/dbraw/zinc/43/28/93/169432893.db2.gz NXKFMUFJMLNJOB-BQBZGAKWSA-N 0 0 130.187 0.387 40 0 in-vitro ACABRN OC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 18865988 169433570 /nfs/dbraw/zinc/43/35/70/169433570.db2.gz PJHFJPQXWVYPRM-HSNKUXOKSA-N 0 0 142.198 0.386 40 0 ACABRN OC[C@@H]1OCCS1 66055205 169433899 /nfs/dbraw/zinc/43/38/99/169433899.db2.gz CHFYSOCPHBZWAG-SCSAIBSYSA-N 0 0 120.173 0.068 40 0 ACABRN OC[C@H](O)COc1ccc(F)cc1 1624736 169434088 /nfs/dbraw/zinc/43/40/88/169434088.db2.gz AKWLXYPVWJFZMG-QMMMGPOBSA-N 0 0 186.182 0.558 40 0 ACABRN OC[C@H]1CC=C[C@H](O)C1 21987200 169434115 /nfs/dbraw/zinc/43/41/15/169434115.db2.gz JMVASHRLICGBHU-BQBZGAKWSA-N 0 0 128.171 0.306 40 0 in-vitro ACABRN OC[C@H](O)Cc1ccccc1 1673124 169434639 /nfs/dbraw/zinc/43/46/39/169434639.db2.gz JHWQMXKQJVAWKI-SECBINFHSA-N 0 0 152.193 0.582 40 0 ACABRN OC[C@H]1CCO[C@@H]1C(F)(F)F 217609283 169435902 /nfs/dbraw/zinc/43/59/02/169435902.db2.gz WWOIRWKNGJBNCS-UHNVWZDZSA-N 0 0 170.130 0.946 40 0 ACABRN OC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1CO 17783502 169436872 /nfs/dbraw/zinc/43/68/72/169436872.db2.gz FYTVZXRDKATZTF-FIRGSJFUSA-N 0 0 168.236 0.799 40 0 ACABRN OC[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 18865990 169437308 /nfs/dbraw/zinc/43/73/08/169437308.db2.gz PJHFJPQXWVYPRM-XAMCCFCMSA-N 0 0 142.198 0.386 40 0 ACABRN OC[C@]1(O)CCOc2cccnc21 75629399 169437370 /nfs/dbraw/zinc/43/73/70/169437370.db2.gz GUDCDFDMUCDACA-SECBINFHSA-N 0 0 181.191 0.044 40 0 ACABRN OC[C@H]1[C@H]2CCCO[C@@H]12 85397185 169437620 /nfs/dbraw/zinc/43/76/20/169437620.db2.gz HPEMQBFOENIWMH-DSYKOEDSSA-N 0 0 128.171 0.404 40 0 ACABRN OCc1cc(F)nc(F)c1F 96102738 169437720 /nfs/dbraw/zinc/43/77/20/169437720.db2.gz ADIUJVOFSWZKOP-UHFFFAOYSA-N 0 0 163.098 0.991 40 0 ACABRN OCc1cc(O)c2c(c1)OCO2 16968 169437756 /nfs/dbraw/zinc/43/77/56/169437756.db2.gz AIYCYODHXFCZMR-UHFFFAOYSA-N 0 0 168.148 0.613 40 0 ACABRN OCc1ccc2c(c1)OCCN2 36238444 169438417 /nfs/dbraw/zinc/43/84/17/169438417.db2.gz JQVWLJMVVVEKNS-UHFFFAOYSA-N 0 0 165.192 0.983 40 0 ACABRN OCc1ccc(N2CCOCC2)o1 8727672 169438505 /nfs/dbraw/zinc/43/85/05/169438505.db2.gz GQAXCIQPIXHMNQ-UHFFFAOYSA-N 0 0 183.207 0.609 40 0 ACABRN OCc1cc[nH]c1 57340980 169438884 /nfs/dbraw/zinc/43/88/84/169438884.db2.gz KQBJJBPSKBSJTM-UHFFFAOYSA-N 0 0 97.117 0.507 40 0 in-vitro ACABRN OCc1ccnc(C2CC2)n1 54792972 169439161 /nfs/dbraw/zinc/43/91/61/169439161.db2.gz IXZQCHBBQDRTJI-UHFFFAOYSA-N 0 0 150.181 0.846 40 0 ACABRN OCc1cnnn1-c1ccc(F)cc1 62238712 169439226 /nfs/dbraw/zinc/43/92/26/169439226.db2.gz JNLZLAJTDPIYAJ-UHFFFAOYSA-N 0 0 193.181 0.899 40 0 ACABRN OCc1cccc2c1OCCN2 95933234 169439277 /nfs/dbraw/zinc/43/92/77/169439277.db2.gz GSURNYPPLQBIFT-UHFFFAOYSA-N 0 0 165.192 0.983 40 0 ACABRN OCc1cnc2c[nH]nc2c1 238699723 169439381 /nfs/dbraw/zinc/43/93/81/169439381.db2.gz JGLKQEHLLNGAMY-UHFFFAOYSA-N 0 0 149.153 0.450 40 0 ACABRN OCc1ccn(-c2ccccn2)n1 72219978 169439449 /nfs/dbraw/zinc/43/94/49/169439449.db2.gz UZUDYVWFKIQZPM-UHFFFAOYSA-N 0 0 175.191 0.760 40 0 ACABRN OCc1cnnn1Cc1ccco1 225766661 169439794 /nfs/dbraw/zinc/43/97/94/169439794.db2.gz BYZHAFKUXUZBII-UHFFFAOYSA-N 0 0 179.179 0.412 40 0 ACABRN OCc1cnn(CC(F)(F)F)c1 40544227 169439806 /nfs/dbraw/zinc/43/98/06/169439806.db2.gz UJYFXPDZQGCXPH-UHFFFAOYSA-N 0 0 180.129 0.938 40 0 in-vitro ACABRN OCc1cnc2[nH]cnc2c1 80441786 169439901 /nfs/dbraw/zinc/43/99/01/169439901.db2.gz NENVDBFDYHORDZ-UHFFFAOYSA-N 0 0 149.153 0.450 40 0 in-vitro ACABRN OCc1cn(-c2cccnc2)cn1 217749628 169439983 /nfs/dbraw/zinc/43/99/83/169439983.db2.gz YDJWELLNODFLGN-UHFFFAOYSA-N 0 0 175.191 0.760 40 0 ACABRN O=NC=C1C=CCN1 8618515 169440146 /nfs/dbraw/zinc/44/01/46/169440146.db2.gz WJMIDGRLWRUSSN-SNAWJCMRSA-N 0 0 110.116 0.447 40 0 ACABRN ONCc1ccc(O)cc1 82837377 169441737 /nfs/dbraw/zinc/44/17/37/169441737.db2.gz AVGJXEUILZPLQO-UHFFFAOYSA-N 0 0 139.154 0.871 40 0 ACABRN ONc1ncnc2nccnc12 217469855 169442138 /nfs/dbraw/zinc/44/21/38/169442138.db2.gz YWAUXZPHPCSFRH-UHFFFAOYSA-N 0 0 163.140 0.221 40 0 ACABRN O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@H]([C@@H]3O)[C@H]12 43761728 169443063 /nfs/dbraw/zinc/44/30/63/169443063.db2.gz FKBOWALOYJKNSP-TYKPCOJTSA-N 0 0 164.204 0.326 40 0 ACABRN O[C@@H]1CC(F)(F)C[C@H]1O 95774681 169443209 /nfs/dbraw/zinc/44/32/09/169443209.db2.gz RQJNPJXCMOLSSC-QWWZWVQMSA-N 0 0 138.113 0.137 40 0 ACABRN O[C@@H]1CCC12COC2 95831345 169443565 /nfs/dbraw/zinc/44/35/65/169443565.db2.gz ZBULFKRXPLCLNR-RXMQYKEDSA-N 0 0 114.144 0.158 40 0 ACABRN O[C@@H]1CCCN[C@H]1C(F)(F)F 82401642 169443600 /nfs/dbraw/zinc/44/36/00/169443600.db2.gz HRXOCFAASSUVGL-RFZPGFLSSA-N 0 0 169.146 0.662 40 0 ACABRN O[C@@H]1CCCCn2cnnc21 96509920 169444192 /nfs/dbraw/zinc/44/41/92/169444192.db2.gz NKEIENFAPPVCPB-ZCFIWIBFSA-N 0 0 153.185 0.495 40 0 ACABRN O[C@@H]1CCC[C@H]2O[C@@H]12 5369669 169445106 /nfs/dbraw/zinc/44/51/06/169445106.db2.gz NTUQPJNKERXQPA-PBXRRBTRSA-N 0 0 114.144 0.299 40 0 ACABRN O[C@@H]1CCCn2cnnc21 96509909 169445428 /nfs/dbraw/zinc/44/54/28/169445428.db2.gz MVCKCFNBLYFTSC-RXMQYKEDSA-N 0 0 139.158 0.105 40 0 ACABRN O[C@@H]1CC[C@H](F)C1 76570104 169446231 /nfs/dbraw/zinc/44/62/31/169446231.db2.gz PYHNSBDAZSAIRU-CRCLSJGQSA-N 0 0 104.124 0.869 40 0 ACABRN O[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]2O 37263080 169446310 /nfs/dbraw/zinc/44/63/10/169446310.db2.gz ZAQZPNNBRRVLSI-ULAWRXDQSA-N 0 0 142.198 0.528 40 0 ACABRN O[C@@H]1C[C@@H]2CCC[C@@H]2C[C@H]1O 18125003 169446793 /nfs/dbraw/zinc/44/67/93/169446793.db2.gz DRSQPFOPSKFTLI-BZNPZCIMSA-N 0 0 156.225 0.918 40 0 ACABRN O[C@@H]1CO[C@@]2(CCCCO2)[C@H](O)C1 3845443 169446996 /nfs/dbraw/zinc/44/69/96/169446996.db2.gz RFLIXNYJMWZEMM-YIZRAAEISA-N 0 0 188.223 0.025 40 0 ACABRN O[C@@H]1COC[C@H]1Nc1cccc(F)c1 37878748 169447188 /nfs/dbraw/zinc/44/71/88/169447188.db2.gz IHVBLEKVRFRKKG-NXEZZACHSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@H]2C1 45071426 169447714 /nfs/dbraw/zinc/44/77/14/169447714.db2.gz CHKGQWQNECUXJI-OAJPDZBQSA-N 0 0 168.236 0.774 40 0 ACABRN O[C@@H]1[C@H](O)[C@@H]2CCCC[C@@H]12 16918629 169447774 /nfs/dbraw/zinc/44/77/74/169447774.db2.gz XFMLLODQZCGFEU-XUTVFYLZSA-N 0 0 142.198 0.528 40 0 ACABRN O[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@@H]3O)[C@H]2C1 45071424 169447829 /nfs/dbraw/zinc/44/78/29/169447829.db2.gz CHKGQWQNECUXJI-FOVGZEBNSA-N 0 0 168.236 0.774 40 0 ACABRN O[C@@H]1C[C@H]2C=C[C@@H]3C[C@@H](O)C1C23 45027913 169448018 /nfs/dbraw/zinc/44/80/18/169448018.db2.gz KMEWXMMVQQNLKQ-OUUZFZCISA-N 0 0 166.220 0.550 40 0 ACABRN O[C@H](CF)COCC(F)(F)F 2540333 169448359 /nfs/dbraw/zinc/44/83/59/169448359.db2.gz YQAQUAKNUBQELU-SCSAIBSYSA-N 0 0 176.109 0.896 40 0 ACABRN O[C@H]1C2CCC(CC2)[C@@H]1O 1721871 169449540 /nfs/dbraw/zinc/44/95/40/169449540.db2.gz CAAYXBDSDAWZJZ-GHNGIAPOSA-N 0 0 142.198 0.528 40 0 ACABRN O[C@H]1CCC12COC2 95831346 169449893 /nfs/dbraw/zinc/44/98/93/169449893.db2.gz ZBULFKRXPLCLNR-YFKPBYRVSA-N 0 0 114.144 0.158 40 0 ACABRN O[C@H]1CCN(c2cccnc2)C1 76594855 169451756 /nfs/dbraw/zinc/45/17/56/169451756.db2.gz JODCYFSRILIGHF-VIFPVBQESA-N 0 0 164.208 0.653 40 0 ACABRN O[C@H]1CCN(c2cnccn2)C1 61707542 169452358 /nfs/dbraw/zinc/45/23/58/169452358.db2.gz ZUFKVTACICNZEH-ZETCQYMHSA-N 0 0 165.196 0.048 40 0 ACABRN O[C@H]1CCCn2cnnc21 96509908 169452401 /nfs/dbraw/zinc/45/24/01/169452401.db2.gz MVCKCFNBLYFTSC-YFKPBYRVSA-N 0 0 139.158 0.105 40 0 ACABRN O[C@H]1CCN(c2ncccn2)C1 61707546 169452527 /nfs/dbraw/zinc/45/25/27/169452527.db2.gz PAWYWIHTCUNNDP-ZETCQYMHSA-N 0 0 165.196 0.048 40 0 ACABRN O[C@H]1CC[C@@H](O)C1(Cl)Cl 12402989 169453124 /nfs/dbraw/zinc/45/31/24/169453124.db2.gz CXQAMTQEGSVLDJ-ZXZARUISSA-N 0 0 171.023 0.676 40 0 ACABRN O[C@H]1CCO[C@H](C2CCOCC2)C1 69850765 169453214 /nfs/dbraw/zinc/45/32/14/169453214.db2.gz JYBCACTYSAAUPM-UWVGGRQHSA-N 0 0 186.251 0.953 40 0 ACABRN O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2O 18178883 169453584 /nfs/dbraw/zinc/45/35/84/169453584.db2.gz ZAFAKOTZLSQTTI-XSPKLOCKSA-N 0 0 156.225 0.918 40 0 ACABRN O[C@H]1COC[C@H]1c1ccccn1 85398622 169454199 /nfs/dbraw/zinc/45/41/99/169454199.db2.gz LHBWBYFEMCDXMW-CBAPKCEASA-N 0 0 165.192 0.556 40 0 ACABRN O[C@H]1C[C@@H]2CCC[C@H]2C[C@H]1O 18089411 169454677 /nfs/dbraw/zinc/45/46/77/169454677.db2.gz DRSQPFOPSKFTLI-XSPKLOCKSA-N 0 0 156.225 0.918 40 0 ACABRN O[C@H]1COC[C@@H]1c1ccco1 85398603 169454697 /nfs/dbraw/zinc/45/46/97/169454697.db2.gz SWKCMSYLHLXADV-BQBZGAKWSA-N 0 0 154.165 0.754 40 0 ACABRN O[C@H]1COc2cnccc21 25922232 169454779 /nfs/dbraw/zinc/45/47/79/169454779.db2.gz PPTDIKMUCVBKQJ-LURJTMIESA-N 0 0 137.138 0.507 40 0 in-vitro ACABRN Oc1cnc(N2CCCC2)nc1 96515777 169460754 /nfs/dbraw/zinc/46/07/54/169460754.db2.gz SOMPLQAPJWHFQJ-UHFFFAOYSA-N 0 0 165.196 0.782 40 0 ACABRN O=c1cnc2c(Cl)ncnc2[nH]1 96511278 169460899 /nfs/dbraw/zinc/46/08/99/169460899.db2.gz QDIPDHVJCSMOEI-UHFFFAOYSA-N 0 0 182.570 0.779 40 0 ACABRN S=C1CSC(=S)N1 6855074 169461815 /nfs/dbraw/zinc/46/18/15/169461815.db2.gz VIYJCVXSZKYVBL-UHFFFAOYSA-N 0 0 149.265 0.935 40 0 ACABRN S=C1OCCO1 1765074 169462111 /nfs/dbraw/zinc/46/21/11/169462111.db2.gz NLLOEPZYASPYON-UHFFFAOYSA-N 0 0 104.130 0.318 40 0 ACABRN c1cn2cc[nH]c2n1 34437961 169482076 /nfs/dbraw/zinc/48/20/76/169482076.db2.gz WWWMWOWPAWAERK-UHFFFAOYSA-N 0 0 107.116 0.662 40 0 ACABRN c1cnon1 4994469 169483761 /nfs/dbraw/zinc/48/37/61/169483761.db2.gz JKFAIQOWCVVSKC-UHFFFAOYSA-N 0 0 70.051 0.070 40 0 ACABRN c1nc2c([nH]1)NON2 40174017 169487256 /nfs/dbraw/zinc/48/72/56/169487256.db2.gz PXHJPXOCVUWFIT-UHFFFAOYSA-N 0 0 112.092 0.094 40 0 ACABRN c1nc2c(s1)CCNC2 39134594 169487628 /nfs/dbraw/zinc/48/76/28/169487628.db2.gz NDYHLSOVAPQOPI-UHFFFAOYSA-N 0 0 140.211 0.789 40 0 ACABRN CCCNc1cc(C(N)=O)n(C)n1 140204322 343998970 /nfs/dbraw/zinc/99/89/70/343998970.db2.gz IWFLOFCIEJSYTA-UHFFFAOYSA-N 0 0 182.227 0.341 40 0 ACABRN O=C1NC[C@H](O)c2cccn21 140820458 344002067 /nfs/dbraw/zinc/00/20/67/344002067.db2.gz MTCVDNWGJYZOSK-LURJTMIESA-N 0 0 152.153 0.093 40 0 ACABRN O=C([C@H](O)C(F)(F)F)N1CCCC1 142611651 344013501 /nfs/dbraw/zinc/01/35/01/344013501.db2.gz RQZXYWVKRSVBQX-YFKPBYRVSA-N 0 0 197.156 0.532 40 0 ACABRN CC(C)[C@H]1OCC1=O 144166124 344024935 /nfs/dbraw/zinc/02/49/35/344024935.db2.gz VUZMYKBMBIIEIL-ZCFIWIBFSA-N 0 0 114.144 0.610 40 0 ACABRN COC(=O)[C@H]1CC[C@@H]2O[C@@H]2C1 39283043 171078469 /nfs/dbraw/zinc/07/84/69/171078469.db2.gz QCGKUFZYSPBMAY-LYFYHCNISA-N 0 0 156.181 0.727 40 0 ACABRN C[C@H]1CC(O)(C(=O)[O-])C[C@@H](C)[N@@H+]1C 105167 170991711 /nfs/dbraw/zinc/99/17/11/170991711.db2.gz KIIIHZXVQXRPEX-AVSFMBPQSA-N 0 0 187.239 0.305 40 0 ACABRN O=c1c(Cl)c(Cl)cnn1CO 1031354 170996011 /nfs/dbraw/zinc/99/60/11/170996011.db2.gz IUNZCCKUTRMPSF-UHFFFAOYSA-N 0 0 195.005 0.500 40 0 ACABRN Cc1ccccc1NC(=O)C(N)=O 3072904 170997107 /nfs/dbraw/zinc/99/71/07/170997107.db2.gz XFTCTIUGPXKKMJ-UHFFFAOYSA-N 0 0 178.191 0.419 40 0 ACABRN C/C=C/C(=O)OC[C@@H]1CO1 1632705 170998929 /nfs/dbraw/zinc/99/89/29/170998929.db2.gz CXAGJEAEALGNNB-SZKDQXIBSA-N 0 0 142.154 0.505 40 0 ACABRN CC(C)=C1CC(=O)NC1=O 1643376 170999084 /nfs/dbraw/zinc/99/90/84/170999084.db2.gz AYWJVFYFWUYCTB-UHFFFAOYSA-N 0 0 139.154 0.369 40 0 ACABRN O=[N+]([O-])NCc1ccccc1 1668645 170999506 /nfs/dbraw/zinc/99/95/06/170999506.db2.gz FJCCWUVWFDOSAU-UHFFFAOYSA-N 0 0 152.153 0.968 40 0 in-vitro ACABRN CCCOC(=O)C(=O)OCCC 1680433 171000066 /nfs/dbraw/zinc/00/00/66/171000066.db2.gz HZHMMLIMOUNKCK-UHFFFAOYSA-N 0 0 174.196 0.893 40 0 ACABRN CCCOC(=O)CCC(=O)N(C)C 1687987 171000233 /nfs/dbraw/zinc/00/02/33/171000233.db2.gz NSVZGXOBRHRJCT-UHFFFAOYSA-N 0 0 187.239 0.808 40 0 ACABRN [O-][n+]1cc[n+]([O-])c2cc(Cl)ccc21 1681116 171000295 /nfs/dbraw/zinc/00/02/95/171000295.db2.gz WNUHANLEJDTRNV-UHFFFAOYSA-N 0 0 196.593 0.760 40 0 ACABRN O=C1O[C@@H]2CC[C@H]1C2 1676522 171000412 /nfs/dbraw/zinc/00/04/12/171000412.db2.gz PXIPIYIAXWNZCU-CRCLSJGQSA-N 0 0 112.128 0.712 40 0 ACABRN OC1(C2(O)CCC2)CCC1 1674676 171000489 /nfs/dbraw/zinc/00/04/89/171000489.db2.gz DMEVUVXQRRRPKW-UHFFFAOYSA-N 0 0 142.198 0.816 40 0 ACABRN CCc1[nH]c(=O)[nH]c(=O)c1Cl 1689131 171000752 /nfs/dbraw/zinc/00/07/52/171000752.db2.gz DPRBRTSBQKTHJV-UHFFFAOYSA-N 0 0 174.587 0.279 40 0 ACABRN CC(=O)Nc1cc(NC(C)=O)ncn1 1688752 171000761 /nfs/dbraw/zinc/00/07/61/171000761.db2.gz PTEMGJSNACOECE-UHFFFAOYSA-N 0 0 194.194 0.393 40 0 ACABRN C/C=C(/C(=O)NC(N)=O)C(C)C 1692729 171000795 /nfs/dbraw/zinc/00/07/95/171000795.db2.gz JWLVVNRQYDFQGA-GQCTYLIASA-N 0 0 170.212 0.784 40 0 ACABRN NC(=O)c1nnsc1-c1ccco1 1689770 171000931 /nfs/dbraw/zinc/00/09/31/171000931.db2.gz JVBJCTDZLAGDTF-UHFFFAOYSA-N 0 0 195.203 0.897 40 0 ACABRN C[n+]1[n-]c(=O)oc1-c1ccccc1 1711853 171001310 /nfs/dbraw/zinc/00/13/10/171001310.db2.gz XPMSBWFTJCFHQU-UHFFFAOYSA-O 0 0 177.183 0.459 40 0 ACABRN O=C1NC(=O)[C@H]2CCCC[C@@H]2N1 1718523 171001395 /nfs/dbraw/zinc/00/13/95/171001395.db2.gz RHSYECGMHASHCW-WDSKDSINSA-N 0 0 168.196 0.385 40 0 ACABRN CC(C)=C(CO)CO 1714654 171001419 /nfs/dbraw/zinc/00/14/19/171001419.db2.gz DYNYKDIWPROIAO-UHFFFAOYSA-N 0 0 116.160 0.307 40 0 ACABRN O=C1NC(=O)[C@@H]2CCCC[C@@H]2N1 1718522 171001449 /nfs/dbraw/zinc/00/14/49/171001449.db2.gz RHSYECGMHASHCW-RITPCOANSA-N 0 0 168.196 0.385 40 0 ACABRN NOCc1cscn1 1704689 171001521 /nfs/dbraw/zinc/00/15/21/171001521.db2.gz DQJUWSOZRIKHQI-UHFFFAOYSA-N 0 0 130.172 0.533 40 0 ACABRN O=C1NC(=O)[C@@H]2CCCC[C@H]2N1 1718520 171001632 /nfs/dbraw/zinc/00/16/32/171001632.db2.gz RHSYECGMHASHCW-PHDIDXHHSA-N 0 0 168.196 0.385 40 0 ACABRN [O-][n+]1ccccc1F 1703851 171001639 /nfs/dbraw/zinc/00/16/39/171001639.db2.gz REEQLUWLFOEMLN-UHFFFAOYSA-N 0 0 113.091 0.459 40 0 ACABRN O=C1NC(=O)[C@H]2CCCC[C@H]2N1 1718521 171001643 /nfs/dbraw/zinc/00/16/43/171001643.db2.gz RHSYECGMHASHCW-NTSWFWBYSA-N 0 0 168.196 0.385 40 0 ACABRN NOCc1csc(N)n1 1704688 171001689 /nfs/dbraw/zinc/00/16/89/171001689.db2.gz DEDTXRUPCFIUAD-UHFFFAOYSA-N 0 0 145.187 0.116 40 0 ACABRN CC(=O)CCC(=O)NC(C)C 1720463 171001897 /nfs/dbraw/zinc/00/18/97/171001897.db2.gz JOHQJLIFNCTNKN-UHFFFAOYSA-N 0 0 157.213 0.880 40 0 ACABRN O=C1NC(=O)[C@H](Cc2ccco2)N1 1747087 171002089 /nfs/dbraw/zinc/00/20/89/171002089.db2.gz QQJIYYYTWUDJTM-LURJTMIESA-N 0 0 180.163 0.030 40 0 ACABRN O=S1(=O)CCNc2ccccc2O1 1725483 171002195 /nfs/dbraw/zinc/00/21/95/171002195.db2.gz NMLURRBPUUYYAF-UHFFFAOYSA-N 0 0 199.231 0.821 40 0 ACABRN O=c1nc(-c2ccc[nH]2)[nH][nH]1 1735761 171002197 /nfs/dbraw/zinc/00/21/97/171002197.db2.gz OTJZPOCUDQJCFI-UHFFFAOYSA-N 0 0 150.141 0.093 40 0 ACABRN CC(=O)C[C@H](O)C(C)C 1730611 171002402 /nfs/dbraw/zinc/00/24/02/171002402.db2.gz BXQODTBLKZARFD-ZETCQYMHSA-N 0 0 130.187 0.982 40 0 ACABRN CCN1C(=O)C(=O)C(CC)(CC)C1=O 1751855 171002567 /nfs/dbraw/zinc/00/25/67/171002567.db2.gz QYCHPTNLWDNOLF-UHFFFAOYSA-N 0 0 197.234 0.751 40 0 ACABRN O=c1nc([O-])sc(-c2ccco2)n1 1766908 171002951 /nfs/dbraw/zinc/00/29/51/171002951.db2.gz QBLTVSLHHZFXGR-UHFFFAOYSA-N 0 0 196.187 0.452 40 0 ACABRN C/C=C(/C)C1(C)C(=O)NC(=O)NC1=O 1844715 171002965 /nfs/dbraw/zinc/00/29/65/171002965.db2.gz ITHOKDWHQRDSAG-PLNGDYQASA-N 0 0 196.206 0.325 40 0 ACABRN NC(=S)Cc1ccncc1 1769148 171003083 /nfs/dbraw/zinc/00/30/83/171003083.db2.gz YDWBSELKNDFNQZ-UHFFFAOYSA-N 0 0 152.222 0.910 40 0 in-vitro ACABRN CO[C@@H](C)CO[C@H](C)CO 2009604 171003337 /nfs/dbraw/zinc/00/33/37/171003337.db2.gz CUDYYMUUJHLCGZ-RQJHMYQMSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CCCCc1c[nH]c(=O)[nH]c1=O 1871331 171003387 /nfs/dbraw/zinc/00/33/87/171003387.db2.gz CFGDUDUEDQSSKF-UHFFFAOYSA-N 0 0 168.196 0.406 40 0 ACABRN CO[C@@H](C)CO[C@@H](C)CO 2009601 171003618 /nfs/dbraw/zinc/00/36/18/171003618.db2.gz CUDYYMUUJHLCGZ-BQBZGAKWSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN O=C1NC(=O)[C@@H](Cc2ccco2)N1 2042205 171003972 /nfs/dbraw/zinc/00/39/72/171003972.db2.gz QQJIYYYTWUDJTM-ZCFIWIBFSA-N 0 0 180.163 0.030 40 0 ACABRN O=C1NC(=O)[C@@H](C2CCCC2)N1 2042566 171004017 /nfs/dbraw/zinc/00/40/17/171004017.db2.gz OLDBTMQAAPCHCX-ZCFIWIBFSA-N 0 0 168.196 0.385 40 0 ACABRN CC(=O)C[C@@H](O)C(C)C 2036144 171004270 /nfs/dbraw/zinc/00/42/70/171004270.db2.gz BXQODTBLKZARFD-SSDOTTSWSA-N 0 0 130.187 0.982 40 0 ACABRN CC1(C)COC1=O 2039071 171004326 /nfs/dbraw/zinc/00/43/26/171004326.db2.gz ULKFLOVGORAZDI-UHFFFAOYSA-N 0 0 100.117 0.569 40 0 in-vitro ACABRN CC(=O)O[C@@H](C)C(=O)N(C)C 2041789 171004426 /nfs/dbraw/zinc/00/44/26/171004426.db2.gz REUPEIPRASIZOF-YFKPBYRVSA-N 0 0 159.185 0.026 40 0 ACABRN O=C(/C=C/c1ccco1)NCCCO 35102159 171004870 /nfs/dbraw/zinc/00/48/70/171004870.db2.gz NLCODQMJQIUKDI-SNAWJCMRSA-N 0 0 195.218 0.791 40 0 ACABRN O=C(/C=C/c1ccco1)NCCO 35100896 171005045 /nfs/dbraw/zinc/00/50/45/171005045.db2.gz ANWLVWFTVLSXAH-ONEGZZNKSA-N 0 0 181.191 0.401 40 0 ACABRN NC(=S)NC(=O)c1ccncc1 2524921 171005957 /nfs/dbraw/zinc/00/59/57/171005957.db2.gz VBILJGURWVPYOF-UHFFFAOYSA-N 0 0 181.220 0.055 40 0 ACABRN OC(O)C(F)(F)C(F)F 2530902 171006867 /nfs/dbraw/zinc/00/68/67/171006867.db2.gz BGEPRBXRFZQFDR-UHFFFAOYSA-N 0 0 148.055 0.198 40 0 ACABRN Nc1ccc(Cl)cc1-n1cnnn1 2538736 171006869 /nfs/dbraw/zinc/00/68/69/171006869.db2.gz NJZRFLQESUEINN-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN COc1ccccc1C(=O)C(O)O 2548088 171006921 /nfs/dbraw/zinc/00/69/21/171006921.db2.gz QNLYKMNDYXXHCT-UHFFFAOYSA-N 0 0 182.175 0.189 40 0 ACABRN O=c1[nH]cnc2c(O)cccc12 2547012 171007053 /nfs/dbraw/zinc/00/70/53/171007053.db2.gz MQDRJIKLAZSSLF-UHFFFAOYSA-N 0 0 162.148 0.629 40 0 ACABRN OC[C@H]1CO[C@H](Cc2ccccc2)O1 2559095 171007599 /nfs/dbraw/zinc/00/75/99/171007599.db2.gz ZPENOSKWEKGDCX-QWRGUYRKSA-N 0 0 194.230 0.963 40 0 endogenous,in-man ACABRN O=Cc1ccc(C=O)[nH]1 2559042 171007612 /nfs/dbraw/zinc/00/76/12/171007612.db2.gz MKVBQBLIGAFRIY-UHFFFAOYSA-N 0 0 123.111 0.640 40 0 in-vitro ACABRN Nc1ccc2c(c1)C(=O)C(=O)N2 2575252 171008014 /nfs/dbraw/zinc/00/80/14/171008014.db2.gz NJTNUMGNMGRBNP-UHFFFAOYSA-N 0 0 162.148 0.404 40 0 in-vitro ACABRN CN(C)C(=O)CCCC(=O)N(C)C 2579190 171008369 /nfs/dbraw/zinc/00/83/69/171008369.db2.gz WFXSOGZBNQWNIV-UHFFFAOYSA-N 0 0 186.255 0.333 40 0 ACABRN CC(=O)OCCOC(C)C 2572132 171008392 /nfs/dbraw/zinc/00/83/92/171008392.db2.gz HCDJVEYJSSTYSW-UHFFFAOYSA-N 0 0 146.186 0.975 40 0 ACABRN CC(=O)CSc1nc(C)cc(=O)[nH]1 2622230 171008576 /nfs/dbraw/zinc/00/85/76/171008576.db2.gz SVUUYQJCKFMOIW-UHFFFAOYSA-N 0 0 198.247 0.759 40 0 ACABRN CCCCCC(=O)NC(N)=S 3598414 171009062 /nfs/dbraw/zinc/00/90/62/171009062.db2.gz YNRXRRMQCMANTF-UHFFFAOYSA-N 0 0 174.269 0.927 40 0 ACABRN NC(=O)c1cc(Cl)cc(C(N)=O)c1 3843364 171010238 /nfs/dbraw/zinc/01/02/38/171010238.db2.gz HWDSSRXXCAHFEA-UHFFFAOYSA-N 0 0 198.609 0.538 40 0 ACABRN Nc1c(C=O)cc(C=O)c(N)c1N=O 3845118 171010291 /nfs/dbraw/zinc/01/02/91/171010291.db2.gz MHEGDFALRXCHGE-UHFFFAOYSA-N 0 0 193.162 0.874 40 0 ACABRN Nc1c(C=O)cc(C=O)c(N)c1N 3845552 171010478 /nfs/dbraw/zinc/01/04/78/171010478.db2.gz XSLZXBKTAFPZSC-UHFFFAOYSA-N 0 0 179.179 0.058 40 0 ACABRN COc1ccc(O)c(OC)n1 4204222 171010882 /nfs/dbraw/zinc/01/08/82/171010882.db2.gz LUPAAWVWFNJEAU-UHFFFAOYSA-N 0 0 155.153 0.804 40 0 in-vitro ACABRN O=C([O-])[C@]12CCCC[C@H]1C[NH2+]C2 4203765 171011139 /nfs/dbraw/zinc/01/11/39/171011139.db2.gz OYGHXKZRQIOTKL-CBAPKCEASA-N 0 0 169.224 0.851 40 0 ACABRN O=C([O-])[C@]12CCCC[C@@H]1C[NH2+]C2 4203767 171011154 /nfs/dbraw/zinc/01/11/54/171011154.db2.gz OYGHXKZRQIOTKL-APPZFPTMSA-N 0 0 169.224 0.851 40 0 ACABRN O=C([O-])[C@@]12CCCC[C@@H]1C[NH2+]C2 4203768 171011312 /nfs/dbraw/zinc/01/13/12/171011312.db2.gz OYGHXKZRQIOTKL-VXNVDRBHSA-N 0 0 169.224 0.851 40 0 ACABRN O=C([O-])[C@@]12CCCC[C@H]1C[NH2+]C2 4203766 171011345 /nfs/dbraw/zinc/01/13/45/171011345.db2.gz OYGHXKZRQIOTKL-IONNQARKSA-N 0 0 169.224 0.851 40 0 ACABRN O=C([O-])[C@]12CCC[C@H](CC1)[NH2+]2 4243455 171011611 /nfs/dbraw/zinc/01/16/11/171011611.db2.gz NLGVWWXDDJKQPK-SVRRBLITSA-N 0 0 155.197 0.746 40 0 ACABRN C[C@H]1OC(=O)C(=O)[C@@H]1C 4291208 171011845 /nfs/dbraw/zinc/01/18/45/171011845.db2.gz JYTLIKVWYWOQTK-QWWZWVQMSA-N 0 0 128.127 0.137 40 0 ACABRN C[C@@H]1OC(=O)C(=O)[C@@H]1C 4291209 171012004 /nfs/dbraw/zinc/01/20/04/171012004.db2.gz JYTLIKVWYWOQTK-DMTCNVIQSA-N 0 0 128.127 0.137 40 0 ACABRN NC(=S)Cn1ccccc1=O 4228175 171012145 /nfs/dbraw/zinc/01/21/45/171012145.db2.gz OGACHYMVEYRDDM-UHFFFAOYSA-N 0 0 168.221 0.134 40 0 ACABRN CN(C)c1nc(N)c(N=O)c(N)n1 4430156 171012616 /nfs/dbraw/zinc/01/26/16/171012616.db2.gz XLOFRICNVUHKOF-UHFFFAOYSA-N 0 0 182.187 0.105 40 0 ACABRN OCCSc1ncnc2[nH]cnc12 4429289 171013108 /nfs/dbraw/zinc/01/31/08/171013108.db2.gz SHRKKWGQANDMND-UHFFFAOYSA-N 0 0 196.235 0.437 40 0 ACABRN O=C1O[C@@H]2C[C@@H]3C[C@H]1[C@H]2C3 4532557 171013255 /nfs/dbraw/zinc/01/32/55/171013255.db2.gz ARGGOKUVIPUXPJ-BNHYGAARSA-N 0 0 138.166 0.958 40 0 ACABRN N#[N+]c1nc2[n-]cnc(N)c-2n1 4522716 171013317 /nfs/dbraw/zinc/01/33/17/171013317.db2.gz FWEJUMQWQBZYLH-UHFFFAOYSA-O 0 0 162.136 0.420 40 0 ACABRN O=C1NC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2O1 4705874 171013610 /nfs/dbraw/zinc/01/36/10/171013610.db2.gz BSEKZMOBPPOFFB-JGWLITMVSA-N 0 0 165.148 0.053 40 0 ACABRN C[C@@H]1CN2SN1C[C@H]2C 4783009 171013628 /nfs/dbraw/zinc/01/36/28/171013628.db2.gz JEJYCWGLAZJVTL-PHDIDXHHSA-N 0 0 144.243 0.958 40 0 ACABRN O=S1(=O)CCCCC1 4760486 171014205 /nfs/dbraw/zinc/01/42/05/171014205.db2.gz BUGOPWGPQGYYGR-UHFFFAOYSA-N 0 0 134.200 0.585 40 0 ACABRN CC[C@@H]1CCC[C@]12NC(=O)NC2=O 4769438 171014251 /nfs/dbraw/zinc/01/42/51/171014251.db2.gz VJXHIENFTGBOEC-MUWHJKNJSA-N 0 0 182.223 0.775 40 0 ACABRN OC[C@@H]1C[C@@H]2C=C[C@H]1O2 4976365 171014458 /nfs/dbraw/zinc/01/44/58/171014458.db2.gz FUCCKJSLKAHDNQ-LYFYHCNISA-N 0 0 126.155 0.322 40 0 ACABRN OCC1(CO)CCC=CO1 4975104 171014483 /nfs/dbraw/zinc/01/44/83/171014483.db2.gz QDGIAYURMHFNHL-UHFFFAOYSA-N 0 0 144.170 0.034 40 0 ACABRN C/C=C\[C@@H](O)[C@](C)(O)C(C)=O 4945970 171014520 /nfs/dbraw/zinc/01/45/20/171014520.db2.gz WWRAVKUBQUCXMU-ILFIBXKGSA-N 0 0 158.197 0.263 40 0 ACABRN O=c1c2cn[nH]c2nc2n1CCC2 4880043 171014540 /nfs/dbraw/zinc/01/45/40/171014540.db2.gz ACMBPVSLFBMRMT-UHFFFAOYSA-N 0 0 176.179 0.066 40 0 ACABRN O=C1NC(=O)[C@@H](c2cccc(F)c2)N1 4945755 171015003 /nfs/dbraw/zinc/01/50/03/171015003.db2.gz TWBWZNDMRYTCAD-SSDOTTSWSA-N 0 0 194.165 0.706 40 0 ACABRN CCN1C(=O)CC(C(=O)OC)=C1C 5023215 171015065 /nfs/dbraw/zinc/01/50/65/171015065.db2.gz PTOBSMRPBZWVCO-UHFFFAOYSA-N 0 0 183.207 0.686 40 0 ACABRN [O-][n+]1onc2c1CCCC2 5134054 171015603 /nfs/dbraw/zinc/01/56/03/171015603.db2.gz QGKVXABSCOHTLN-UHFFFAOYSA-N 0 0 140.142 0.187 40 0 ACABRN CN1C(=O)CCSC1=S 5328635 171016434 /nfs/dbraw/zinc/01/64/34/171016434.db2.gz CVMMZBDJORXNGR-UHFFFAOYSA-N 0 0 161.251 0.867 40 0 ACABRN OCC1(CO)C[C@@H]2CC[C@H]1C2 5191648 171016591 /nfs/dbraw/zinc/01/65/91/171016591.db2.gz RGXKKPWZFFCHNE-SFYZADRCSA-N 0 0 156.225 0.777 40 0 ACABRN OCC1(CO)C[C@H]2CC[C@@H]1C2 5191386 171016616 /nfs/dbraw/zinc/01/66/16/171016616.db2.gz RGXKKPWZFFCHNE-JGVFFNPUSA-N 0 0 156.225 0.777 40 0 ACABRN O=c1c2c(nc3[nH]ccn13)CCC2 5647546 171017244 /nfs/dbraw/zinc/01/72/44/171017244.db2.gz BCDLEKMDBUUAFT-UHFFFAOYSA-N 0 0 175.191 0.511 40 0 ACABRN O=c1[nH]cnc2cc3c[nH]nc3cc12 5580417 171017271 /nfs/dbraw/zinc/01/72/71/171017271.db2.gz WXYJDTNMVJAMSW-UHFFFAOYSA-N 0 0 186.174 0.799 40 0 ACABRN O=C1O[C@@H]2CSC[C@H]2O1 5574446 171017306 /nfs/dbraw/zinc/01/73/06/171017306.db2.gz HCBUMJUGIHKWQZ-QWWZWVQMSA-N 0 0 146.167 0.637 40 0 ACABRN CCSC(N)=S 5598930 171017411 /nfs/dbraw/zinc/01/74/11/171017411.db2.gz PBRXDWOPIKZYOJ-UHFFFAOYSA-N 0 0 121.230 0.983 40 0 ACABRN NC(=S)N1CC=CCC1 5567022 171017431 /nfs/dbraw/zinc/01/74/31/171017431.db2.gz HYRXWBPFHNLAHQ-UHFFFAOYSA-N 0 0 142.227 0.492 40 0 ACABRN [O-][n+]1ccccc1[C@H]1CO1 5664219 171017435 /nfs/dbraw/zinc/01/74/35/171017435.db2.gz NPGSNHCTEMFXEJ-SSDOTTSWSA-N 0 0 137.138 0.391 40 0 ACABRN O=C1C[C@](O)(c2ccccc2)OC1=O 5604415 171017439 /nfs/dbraw/zinc/01/74/39/171017439.db2.gz OVLHDKVRFKOHPW-SNVBAGLBSA-N 0 0 192.170 0.830 40 0 ACABRN O=c1[nH]oc2ncccc12 5636149 171017461 /nfs/dbraw/zinc/01/74/61/171017461.db2.gz VHMSVJIBCHFSKU-UHFFFAOYSA-N 0 0 136.110 0.928 40 0 ACABRN O=c1c2c(nc3[nH]ccn13)CCCC2 5647548 171017478 /nfs/dbraw/zinc/01/74/78/171017478.db2.gz KCYDHLHOCYCEFK-UHFFFAOYSA-N 0 0 189.218 0.901 40 0 ACABRN c1cncc(C2=NNCC2)c1 5580386 171017487 /nfs/dbraw/zinc/01/74/87/171017487.db2.gz BWFGNDMFZPDNSO-UHFFFAOYSA-N 0 0 147.181 0.779 40 0 ACABRN OC[C@@H]1COC(c2ccccc2)=N1 5519392 171017540 /nfs/dbraw/zinc/01/75/40/171017540.db2.gz NRVMSFKEGIGIHL-SECBINFHSA-N 0 0 177.203 0.824 40 0 ACABRN O=c1[nH]cnc2ccc3n[nH]cc3c12 5581320 171017612 /nfs/dbraw/zinc/01/76/12/171017612.db2.gz WRNIUKHYQMFUJV-UHFFFAOYSA-N 0 0 186.174 0.799 40 0 ACABRN [O-]c1cc(O)ccc1C1=[NH+]CCN1 5568253 171017629 /nfs/dbraw/zinc/01/76/29/171017629.db2.gz GFNPELRHYAMVCB-UHFFFAOYSA-N 0 0 178.191 0.448 40 0 ACABRN CCOC(=O)C[C@@H](C)N1CC1 5574889 171017715 /nfs/dbraw/zinc/01/77/15/171017715.db2.gz QTFXPUSOHNEUAS-SSDOTTSWSA-N 0 0 157.213 0.644 40 0 ACABRN COC/C=C\COC 5808185 171017905 /nfs/dbraw/zinc/01/79/05/171017905.db2.gz RXNMLQHZBCJMBA-ARJAWSKDSA-N 0 0 116.160 0.835 40 0 ACABRN O=C1NC(=O)[C@@H](c2cccs2)N1 5770629 171018053 /nfs/dbraw/zinc/01/80/53/171018053.db2.gz XQZQMAOUAIJWOX-RXMQYKEDSA-N 0 0 182.204 0.629 40 0 ACABRN O=C1N=CN[C@@H]1c1ccccc1 5743056 171018119 /nfs/dbraw/zinc/01/81/19/171018119.db2.gz YHZWDSADTNUAOZ-MRVPVSSYSA-N 0 0 160.176 0.886 40 0 ACABRN C[C@H]1CCOC(=O)C1 5751999 171018300 /nfs/dbraw/zinc/01/83/00/171018300.db2.gz YHTLGFCVBKENTE-YFKPBYRVSA-N 0 0 114.144 0.960 40 0 ACABRN C[C@@H]1CNC(=S)O1 5763781 171018429 /nfs/dbraw/zinc/01/84/29/171018429.db2.gz MFXKJBZEEFHOQH-GSVOUGTGSA-N 0 0 117.173 0.280 40 0 ACABRN C[C@H]1CC2(CC[C@@H]1O)OCCO2 5810161 171018434 /nfs/dbraw/zinc/01/84/34/171018434.db2.gz LCTPUJDUSKCUMZ-YUMQZZPRSA-N 0 0 172.224 0.910 40 0 ACABRN O=c1c2ccccc2n2n1C[C@H](O)C2 5885534 171018834 /nfs/dbraw/zinc/01/88/34/171018834.db2.gz KEWOROKNYKKUFU-SSDOTTSWSA-N 0 0 190.202 0.178 40 0 ACABRN C[C@@H]1OC(=O)N[C@@H]1C 6031702 171018920 /nfs/dbraw/zinc/01/89/20/171018920.db2.gz DXRZFYKVFKAPCE-DMTCNVIQSA-N 0 0 115.132 0.503 40 0 in-vitro ACABRN OC[C@@H]1CO[C@H](Cc2ccccc2)O1 5933671 171018995 /nfs/dbraw/zinc/01/89/95/171018995.db2.gz ZPENOSKWEKGDCX-MNOVXSKESA-N 0 0 194.230 0.963 40 0 endogenous,in-man ACABRN OC[C@@H]1CO[C@@H](Cc2ccccc2)O1 5933622 171019235 /nfs/dbraw/zinc/01/92/35/171019235.db2.gz ZPENOSKWEKGDCX-GHMZBOCLSA-N 0 0 194.230 0.963 40 0 endogenous,in-man ACABRN OC[C@H]1CO[C@@H](Cc2ccccc2)O1 5933618 171019261 /nfs/dbraw/zinc/01/92/61/171019261.db2.gz ZPENOSKWEKGDCX-WDEREUQCSA-N 0 0 194.230 0.963 40 0 endogenous,in-man ACABRN O=C1NC(=S)NC1O 6219534 171019554 /nfs/dbraw/zinc/01/95/54/171019554.db2.gz CWMONBJPZZSHNH-UHFFFAOYSA-N 0 0 132.144 0.483 40 0 ACABRN COC/C=C/COC 6385258 171019623 /nfs/dbraw/zinc/01/96/23/171019623.db2.gz RXNMLQHZBCJMBA-ONEGZZNKSA-N 0 0 116.160 0.835 40 0 ACABRN O=c1[nH]c(=S)c2c[nH]nc2[nH]1 6091448 171019826 /nfs/dbraw/zinc/01/98/26/171019826.db2.gz KDAAPQIIYTZQEZ-UHFFFAOYSA-N 0 0 168.181 0.721 40 0 ACABRN Cc1ccccc1N1N=C(N)ON1 6234589 171020021 /nfs/dbraw/zinc/02/00/21/171020021.db2.gz AOZDCNZXHZNOJX-UHFFFAOYSA-N 0 0 178.195 0.481 40 0 ACABRN O=c1c[n+](CCc2ccccc2)[n-]o1 6579656 171020347 /nfs/dbraw/zinc/02/03/47/171020347.db2.gz WVYNJTKAJBEXRO-UHFFFAOYSA-O 0 0 191.210 0.498 40 0 ACABRN C/C=C\COC(=O)CO[N+](=O)[O-] 8655933 171021776 /nfs/dbraw/zinc/02/17/76/171021776.db2.gz IBIDBNNQYWLDDG-IHWYPQMZSA-N 0 0 175.140 0.314 40 0 ACABRN NC(=O)c1nc(NC2CC2)sc1N 8783119 171021834 /nfs/dbraw/zinc/02/18/34/171021834.db2.gz JLHATEXUBCASIZ-UHFFFAOYSA-N 0 0 198.251 0.399 40 0 ACABRN C/C=C/C(=O)Oc1ccc[nH]c1=O 8652632 171022188 /nfs/dbraw/zinc/02/21/88/171022188.db2.gz QSPCLLJHCWKKHL-DUXPYHPUSA-N 0 0 179.175 0.856 40 0 ACABRN O=c1[nH]c(=S)[nH]c(=S)[nH]1 8616986 171022314 /nfs/dbraw/zinc/02/23/14/171022314.db2.gz IDYUFXLSXUPQOY-UHFFFAOYSA-N 0 0 161.211 0.155 40 0 ACABRN CC(=O)Nc1cc(C)c(N)cn1 8698150 171022335 /nfs/dbraw/zinc/02/23/35/171022335.db2.gz IHZJIMFVFYNPMM-UHFFFAOYSA-N 0 0 165.196 0.931 40 0 ACABRN O=C1O[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2O1 11564803 171024162 /nfs/dbraw/zinc/02/41/62/171024162.db2.gz INYLBMCGXTVFRW-JGWLITMVSA-N 0 0 154.121 0.228 40 0 ACABRN S=c1[nH]cnc2nccnc12 11919481 171024745 /nfs/dbraw/zinc/02/47/45/171024745.db2.gz GTLUQRDIJWHQGF-UHFFFAOYSA-N 0 0 164.193 0.709 40 0 ACABRN C/C=C\CO 12358664 171024749 /nfs/dbraw/zinc/02/47/49/171024749.db2.gz WCASXYBKJHWFMY-IHWYPQMZSA-N 0 0 72.107 0.555 40 0 endogenous,in-man ACABRN O=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 12417254 171025719 /nfs/dbraw/zinc/02/57/19/171025719.db2.gz RIVOBMOBWMOLDJ-XZBKPIIZSA-N 0 0 165.192 0.305 40 0 ACABRN C[C@H]1CC2(C[C@@H](C)OC2=O)C(=O)O1 12410497 171025841 /nfs/dbraw/zinc/02/58/41/171025841.db2.gz QAMHNBFRAXJYEI-SFJPZXRQSA-N 0 0 184.191 0.644 40 0 ACABRN CCCCc1c(O)nc[nH]c1=O 12654397 171026214 /nfs/dbraw/zinc/02/62/14/171026214.db2.gz HRZKELYGCGVSLJ-UHFFFAOYSA-N 0 0 168.196 0.818 40 0 ACABRN [O-][n+]1c[nH]c(=S)c2[nH]cnc21 13219625 171026469 /nfs/dbraw/zinc/02/64/69/171026469.db2.gz ICTLMLWIYODPNV-UHFFFAOYSA-N 0 0 168.181 0.254 40 0 ACABRN C/C=C\C(=O)OC 13380319 171027356 /nfs/dbraw/zinc/02/73/56/171027356.db2.gz MCVVUJPXSBQTRZ-ARJAWSKDSA-N 0 0 100.117 0.736 40 0 ACABRN C/C=C\[C@@H](C)O 13549965 171028454 /nfs/dbraw/zinc/02/84/54/171028454.db2.gz GJYMQFMQRRNLCY-CLBPYYFESA-N 0 0 86.134 0.943 40 0 ACABRN COC(=O)[C@@H]1CCCN1CC(C)=O 36612269 171028740 /nfs/dbraw/zinc/02/87/40/171028740.db2.gz PLCQEQOZKMUFPT-QMMMGPOBSA-N 0 0 185.223 0.213 40 0 ACABRN CC1(C)OC2(C)[C@@H](O)CC1C[C@H]2O 15169356 171028748 /nfs/dbraw/zinc/02/87/48/171028748.db2.gz JSNQSLSBBZFGBM-VZCHMASFSA-N 0 0 186.251 0.686 40 0 endogenous,in-man ACABRN CN1C(=O)CC[C@H]1c1cccc[n+]1[O-] 15022273 171028907 /nfs/dbraw/zinc/02/89/07/171028907.db2.gz VQHNHDIVWDVPNB-QMMMGPOBSA-N 0 0 192.218 0.613 40 0 ACABRN COC(=O)[C@H]1CCCN1CC(C)=O 36612268 171029080 /nfs/dbraw/zinc/02/90/80/171029080.db2.gz PLCQEQOZKMUFPT-MRVPVSSYSA-N 0 0 185.223 0.213 40 0 ACABRN O[C@@H](CF)COCC(F)(F)F 15443470 171029958 /nfs/dbraw/zinc/02/99/58/171029958.db2.gz YQAQUAKNUBQELU-BYPYZUCNSA-N 0 0 176.109 0.896 40 0 ACABRN S=c1ccnc2[nH]cnn12 16546101 171030161 /nfs/dbraw/zinc/03/01/61/171030161.db2.gz KYLIBWWDVNDRRK-UHFFFAOYSA-N 0 0 152.182 0.413 40 0 ACABRN CCCCc1c(OC)nc(N)[nH]c1=O 16125221 171030178 /nfs/dbraw/zinc/03/01/78/171030178.db2.gz RVFKKNKVXKHESH-UHFFFAOYSA-N 0 0 197.238 0.703 40 0 ACABRN CCCCOC(=O)CN(C)C 16638933 171030349 /nfs/dbraw/zinc/03/03/49/171030349.db2.gz PFMFULUTMUJMMV-UHFFFAOYSA-N 0 0 159.229 0.891 40 0 ACABRN O=c1oc2ccccc2oc1=O 16545711 171030587 /nfs/dbraw/zinc/03/05/87/171030587.db2.gz RFECNLMBVTZYCH-UHFFFAOYSA-N 0 0 164.116 0.746 40 0 ACABRN O=c1oc2ccccc2n(O)c1=O 16545129 171030600 /nfs/dbraw/zinc/03/06/00/171030600.db2.gz KRAHOMRDNAPXMQ-UHFFFAOYSA-N 0 0 179.131 0.192 40 0 ACABRN O=c1c2c(nc3[nH]cnn13)CCCC2 16546192 171030703 /nfs/dbraw/zinc/03/07/03/171030703.db2.gz BIRGAALYNBUWCV-UHFFFAOYSA-N 0 0 190.206 0.709 40 0 ACABRN [O-][n+]1onc2c3nsnc3ccc21 17083464 171030869 /nfs/dbraw/zinc/03/08/69/171030869.db2.gz FSSXIMMEQIXNDM-UHFFFAOYSA-N 0 0 194.175 0.466 40 0 ACABRN COC(/C=C\C(OC)OC)OC 16974883 171030970 /nfs/dbraw/zinc/03/09/70/171030970.db2.gz ZFGVCDSFRAMNMT-WAYWQWQTSA-N 0 0 176.212 0.780 40 0 ACABRN CC(=O)Nc1c(C)nc[nH]c1=O 17003045 171031116 /nfs/dbraw/zinc/03/11/16/171031116.db2.gz DUZGNGQABFBAHP-UHFFFAOYSA-N 0 0 167.168 0.037 40 0 ACABRN CC(=O)Nc1cc(=O)[nH]c2c1CCC2 16969073 171031256 /nfs/dbraw/zinc/03/12/56/171031256.db2.gz KXSIHOGLYOOZMO-UHFFFAOYSA-N 0 0 192.218 0.822 40 0 ACABRN O=c1nc2[nH]c(=S)[nH]c2c[nH]1 17002536 171031458 /nfs/dbraw/zinc/03/14/58/171031458.db2.gz DZZLCZMLEUOGER-UHFFFAOYSA-N 0 0 168.181 0.309 40 0 ACABRN O=C1O[C@@H]2CSC[C@@H]2O1 17108772 171031568 /nfs/dbraw/zinc/03/15/68/171031568.db2.gz HCBUMJUGIHKWQZ-ZXZARUISSA-N 0 0 146.167 0.637 40 0 ACABRN COC(=O)[C@H]1CC[C@H](O)C1 17302424 171032140 /nfs/dbraw/zinc/03/21/40/171032140.db2.gz ASZRODBLMORHAR-WDSKDSINSA-N 0 0 144.170 0.320 40 0 ACABRN C[C@H]1CN2SN1C[C@H]2C 17299877 171032229 /nfs/dbraw/zinc/03/22/29/171032229.db2.gz JEJYCWGLAZJVTL-OLQVQODUSA-N 0 0 144.243 0.958 40 0 ACABRN Cc1ccccc1S(=O)(=O)NN 18194111 171032603 /nfs/dbraw/zinc/03/26/03/171032603.db2.gz OCVODYGWTBCBRL-UHFFFAOYSA-N 0 0 186.236 0.147 40 0 ACABRN O=C1NC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2 18044188 171032664 /nfs/dbraw/zinc/03/26/64/171032664.db2.gz HJXSRFATLWUXRN-ULAWRXDQSA-N 0 0 189.214 0.471 40 0 ACABRN O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C12CC2 18154314 171032794 /nfs/dbraw/zinc/03/27/94/171032794.db2.gz HJXSRFATLWUXRN-KVFPUHGPSA-N 0 0 189.214 0.471 40 0 ACABRN O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C12CC2 18066415 171032993 /nfs/dbraw/zinc/03/29/93/171032993.db2.gz HJXSRFATLWUXRN-YWIQKCBGSA-N 0 0 189.214 0.471 40 0 ACABRN O=c1nc2[nH]ccc2c[nH]1 18554479 171033093 /nfs/dbraw/zinc/03/30/93/171033093.db2.gz MXQACMJEKYMFOM-UHFFFAOYSA-N 0 0 135.126 0.251 40 0 in-vitro ACABRN O=c1[nH]c2ccccc2c2nncn12 20178043 171037521 /nfs/dbraw/zinc/03/75/21/171037521.db2.gz JDBCZZKGQKZETI-UHFFFAOYSA-N 0 0 186.174 0.983 40 0 ACABRN NC(=S)Cc1nccs1 20217453 171037647 /nfs/dbraw/zinc/03/76/47/171037647.db2.gz MTZYMXAMCTVAOX-UHFFFAOYSA-N 0 0 158.251 0.972 40 0 ACABRN O=C([O-])[C@]12CC[C@H](C[NH2+]1)C2 20284283 171038575 /nfs/dbraw/zinc/03/85/75/171038575.db2.gz HKUIKOCWQUWKQK-CAHLUQPWSA-N 0 0 141.170 0.213 40 0 ACABRN CNc1ccc(N)nc1 20381664 171038660 /nfs/dbraw/zinc/03/86/60/171038660.db2.gz WNNUIWOPXNLOIP-UHFFFAOYSA-N 0 0 123.159 0.706 40 0 in-vitro ACABRN NC(=O)c1ccc(NC(N)=S)cc1 20367856 171038687 /nfs/dbraw/zinc/03/86/87/171038687.db2.gz XTYKBSFGAWPGRS-UHFFFAOYSA-N 0 0 195.247 0.441 40 0 ACABRN O=C([O-])[C@@]12CC[C@@H](C[NH2+]1)C2 20284279 171038718 /nfs/dbraw/zinc/03/87/18/171038718.db2.gz HKUIKOCWQUWKQK-VDTYLAMSSA-N 0 0 141.170 0.213 40 0 ACABRN FC(F)(F)[C@@H]1CCN1 20380768 171038817 /nfs/dbraw/zinc/03/88/17/171038817.db2.gz LIIQGGQFRCUFCZ-VKHMYHEASA-N 0 0 125.093 0.911 40 0 in-vitro ACABRN O=C([O-])[C@]12CCC[C@H](C[NH2+]1)C2 20284287 171038833 /nfs/dbraw/zinc/03/88/33/171038833.db2.gz JMZDITNNFGJZLT-POYBYMJQSA-N 0 0 155.197 0.603 40 0 ACABRN C[N@@H+]1CCCC[C@@H](C(=O)[O-])C1 20441753 171039379 /nfs/dbraw/zinc/03/93/79/171039379.db2.gz VSGJMHVCXDXAEB-SSDOTTSWSA-N 0 0 157.213 0.803 40 0 ACABRN CC(=O)OC(C)(C)C(C)=O 22004557 171041152 /nfs/dbraw/zinc/04/11/52/171041152.db2.gz GLJOZIJFBJYYHE-UHFFFAOYSA-N 0 0 144.170 0.917 40 0 ACABRN COC(=O)c1c(C)ccnc1N 21982056 171041422 /nfs/dbraw/zinc/04/14/22/171041422.db2.gz LEZPWOSVPDIICC-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 in-vitro ACABRN CC(=O)OC(C)(C)CO 22047013 171041784 /nfs/dbraw/zinc/04/17/84/171041784.db2.gz GWOKHTMCBUZSOP-UHFFFAOYSA-N 0 0 132.159 0.320 40 0 in-vitro ACABRN O=c1occc2c1cnc1ncnn12 22126299 171041880 /nfs/dbraw/zinc/04/18/80/171041880.db2.gz OUVAMKBCUDQJPM-UHFFFAOYSA-N 0 0 188.146 0.231 40 0 ACABRN CC1(C)OC(=O)c2c1cc[nH]c2=O 22054189 171042029 /nfs/dbraw/zinc/04/20/29/171042029.db2.gz KHMVIOWJEDISGR-UHFFFAOYSA-N 0 0 179.175 0.780 40 0 in-vitro ACABRN COc1ccc2c(=O)[nH]c(=O)oc2c1 22116324 171042098 /nfs/dbraw/zinc/04/20/98/171042098.db2.gz YFURRWKTIKKJEF-UHFFFAOYSA-N 0 0 193.158 0.490 40 0 ACABRN c1cnc2c(n1)NCCN2 24190266 171043175 /nfs/dbraw/zinc/04/31/75/171043175.db2.gz BOIPKLGJDCZHIR-UHFFFAOYSA-N 0 0 136.158 0.314 40 0 ACABRN O=c1[nH]ncc2nccnc12 24601200 171044277 /nfs/dbraw/zinc/04/42/77/171044277.db2.gz PMAXBQOLIUDQFF-UHFFFAOYSA-N 0 0 148.125 0.125 40 0 ACABRN O=c1nc2ccncc2c[nH]1 26460376 171045175 /nfs/dbraw/zinc/04/51/75/171045175.db2.gz SXAJXHQRSSZHPP-UHFFFAOYSA-N 0 0 147.137 0.730 40 0 ACABRN C[C@@H]1OC(=O)C(=O)[C@H]1C 38482041 171045284 /nfs/dbraw/zinc/04/52/84/171045284.db2.gz JYTLIKVWYWOQTK-IMJSIDKUSA-N 0 0 128.127 0.137 40 0 ACABRN O=c1[nH]c(=O)c2cccc(Cl)c2[nH]1 26894381 171045924 /nfs/dbraw/zinc/04/59/24/171045924.db2.gz AKXWCWNEEZHWFL-UHFFFAOYSA-N 0 0 196.593 0.870 40 0 in-vitro ACABRN CO[C@@H]1[C@@H](C(=O)[O-])[NH2+][C@H]2CCC[C@H]21 26899306 171045972 /nfs/dbraw/zinc/04/59/72/171045972.db2.gz JDFKNYRBBHGRDI-KVPKETBZSA-N 0 0 185.223 0.227 40 0 ACABRN NC(=O)c1ccc(N2CCCC2)nc1 31667181 171048352 /nfs/dbraw/zinc/04/83/52/171048352.db2.gz RGTWWBHGZOOBSQ-UHFFFAOYSA-N 0 0 191.234 0.781 40 0 ACABRN C/C=C\CCO 31297787 171048682 /nfs/dbraw/zinc/04/86/82/171048682.db2.gz FSUXYWPILZJGCC-IHWYPQMZSA-N 0 0 86.134 0.945 40 0 ACABRN C[NH+](C)CCOC(=S)[S-] 31923268 171049289 /nfs/dbraw/zinc/04/92/89/171049289.db2.gz TUPIVDPSAJVWKD-UHFFFAOYSA-N 0 0 165.283 0.779 40 0 ACABRN COc1ccc(NN)c(OC)c1 32006490 171049654 /nfs/dbraw/zinc/04/96/54/171049654.db2.gz KYRYAEGIUORORQ-UHFFFAOYSA-N 0 0 168.196 0.989 40 0 in-vitro ACABRN CN(C)c1cncnc1 32146700 171049986 /nfs/dbraw/zinc/04/99/86/171049986.db2.gz JWVNPUBYKCSIKR-UHFFFAOYSA-N 0 0 123.159 0.543 40 0 ACABRN O=C([O-])[C@@]12CCC[NH2+][C@@H]1C2 32629498 171050514 /nfs/dbraw/zinc/05/05/14/171050514.db2.gz NMVZOHZFNGIUTJ-IYSWYEEDSA-N 0 0 141.170 0.213 40 0 ACABRN c1cc(CCN2CCOCC2)ccn1 32250375 171050646 /nfs/dbraw/zinc/05/06/46/171050646.db2.gz VUNYIINLDWHUNJ-UHFFFAOYSA-N 0 0 192.262 0.956 40 0 ACABRN O=C([O-])[C@@]12CC[C@@H](C1)[NH2+]C2 32629514 171050869 /nfs/dbraw/zinc/05/08/69/171050869.db2.gz GSEADFBJEDRQEZ-FSPLSTOPSA-N 0 0 141.170 0.213 40 0 ACABRN O=C([O-])[C@]12CCC[NH2+][C@H]1C2 32629500 171050901 /nfs/dbraw/zinc/05/09/01/171050901.db2.gz NMVZOHZFNGIUTJ-FSPLSTOPSA-N 0 0 141.170 0.213 40 0 ACABRN CC(=O)OCCC(=O)COC(C)=O 33823014 171051631 /nfs/dbraw/zinc/05/16/31/171051631.db2.gz UNADEJREIUXXMI-UHFFFAOYSA-N 0 0 188.179 0.072 40 0 ACABRN CC1(C)OC(=O)[C@H](CCO)O1 33614232 171051758 /nfs/dbraw/zinc/05/17/58/171051758.db2.gz VOPYJHZPEZETOG-YFKPBYRVSA-N 0 0 160.169 0.047 40 0 ACABRN O=c1[nH]nc2c3ccccc3ncn12 34076111 171052902 /nfs/dbraw/zinc/05/29/02/171052902.db2.gz ZIFGHZKQEPXMIQ-UHFFFAOYSA-N 0 0 186.174 0.571 40 0 ACABRN CCOC(=O)C[C@@H](O)C(F)F 34286281 171054047 /nfs/dbraw/zinc/05/40/47/171054047.db2.gz AVOIWRHEAKPCCW-SCSAIBSYSA-N 0 0 168.139 0.566 40 0 ACABRN COc1ccccc1C(=O)CO 34518973 171055557 /nfs/dbraw/zinc/05/55/57/171055557.db2.gz ZUHXADCMYFAQEY-UHFFFAOYSA-N 0 0 166.176 0.870 40 0 ACABRN C[C@H]1CC(O)C[C@@H](C)O1 34493945 171055975 /nfs/dbraw/zinc/05/59/75/171055975.db2.gz BHFMWPOZZNNSRV-MEKDEQNOSA-N 0 0 130.187 0.935 40 0 ACABRN Nc1[nH]c(=O)ccc1Br 34624090 171056471 /nfs/dbraw/zinc/05/64/71/171056471.db2.gz IRLSARFYDLKHPS-UHFFFAOYSA-N 0 0 189.012 0.720 40 0 ACABRN C[S@@](=O)c1ccc(CO)cc1 34567323 171056834 /nfs/dbraw/zinc/05/68/34/171056834.db2.gz WNEWOXDCIZAOTR-NSHDSACASA-N 0 0 170.233 0.916 40 0 ACABRN OC[C@@H]1COc2ncccc2O1 35962240 171059691 /nfs/dbraw/zinc/05/96/91/171059691.db2.gz SRRMBVYNKSMVGO-ZCFIWIBFSA-N 0 0 167.164 0.214 40 0 ACABRN O=C(OCCO)[C@@H]1C[C@@H]2C=C[C@H]1C2 36377984 171060432 /nfs/dbraw/zinc/06/04/32/171060432.db2.gz PHSXOZKMZYKHLY-HRDYMLBCSA-N 0 0 182.219 0.734 40 0 ACABRN O=C(OCCO)[C@H]1C[C@@H]2C=C[C@H]1C2 36377983 171061030 /nfs/dbraw/zinc/06/10/30/171061030.db2.gz PHSXOZKMZYKHLY-VGMNWLOBSA-N 0 0 182.219 0.734 40 0 ACABRN NC(=O)c1cccc(-n2cnnc2)c1 70461698 171062561 /nfs/dbraw/zinc/06/25/61/171062561.db2.gz WGFDXFCNBFXMNN-UHFFFAOYSA-N 0 0 188.190 0.366 40 0 ACABRN NC(=O)c1ccc(-n2cnnc2)cc1 70461743 171062628 /nfs/dbraw/zinc/06/26/28/171062628.db2.gz PKSGTENJRHWCFV-UHFFFAOYSA-N 0 0 188.190 0.366 40 0 ACABRN Nc1ccc(F)c(S(N)(=O)=O)c1 37052605 171063126 /nfs/dbraw/zinc/06/31/26/171063126.db2.gz JVBQDBDKURHTCM-UHFFFAOYSA-N 0 0 190.199 0.055 40 0 ACABRN COc1ccccc1[C@@H](N)C(N)=O 37460201 171064247 /nfs/dbraw/zinc/06/42/47/171064247.db2.gz FEEIMMYEPGMJEM-MRVPVSSYSA-N 0 0 180.207 0.180 40 0 ACABRN CCNc1ccc(C(=O)OC)nn1 37404320 171064373 /nfs/dbraw/zinc/06/43/73/171064373.db2.gz NBQPFMOREIBSRS-UHFFFAOYSA-N 0 0 181.195 0.695 40 0 ACABRN O=c1[nH]c2cccnc2o1 71483236 171065798 /nfs/dbraw/zinc/06/57/98/171065798.db2.gz XHYAKZQOCMEICX-UHFFFAOYSA-N 0 0 136.110 0.928 40 0 ACABRN NC(=O)c1cc(Cl)cc2n[nH]nc12 73633850 171066381 /nfs/dbraw/zinc/06/63/81/171066381.db2.gz SOMHJJBXBUHPCX-UHFFFAOYSA-N 0 0 196.597 0.710 40 0 ACABRN CC(C)(C)[C@@H](C[NH3+])C(=O)[O-] 77028791 171067792 /nfs/dbraw/zinc/06/77/92/171067792.db2.gz MVGZPYGHSNPXQQ-YFKPBYRVSA-N 0 0 145.202 0.692 40 0 ACABRN CC(=O)OCCCN1CCOC1=O 38266327 171068691 /nfs/dbraw/zinc/06/86/91/171068691.db2.gz HWJSMGMTPGFFHF-UHFFFAOYSA-N 0 0 187.195 0.392 40 0 in-vitro ACABRN O=C1O[C@@H](F)[C@@H](F)O1 38462353 171069050 /nfs/dbraw/zinc/06/90/50/171069050.db2.gz DSMUTQTWFHVVGQ-XIXRPRMCSA-N 0 0 124.042 0.744 40 0 in-vitro ACABRN COC(=O)[C@@H]1CCCN(C(C)=O)C1 38539973 171069906 /nfs/dbraw/zinc/06/99/06/171069906.db2.gz OWSGPYSADALYKH-MRVPVSSYSA-N 0 0 185.223 0.418 40 0 ACABRN COC(=O)[C@H]1CCCN(C(C)=O)C1 38539971 171069987 /nfs/dbraw/zinc/06/99/87/171069987.db2.gz OWSGPYSADALYKH-QMMMGPOBSA-N 0 0 185.223 0.418 40 0 ACABRN O=Cc1ccc(C=O)nc1 38881653 171070772 /nfs/dbraw/zinc/07/07/72/171070772.db2.gz GVWYIGSUECJNRM-UHFFFAOYSA-N 0 0 135.122 0.707 40 0 ACABRN [O-]c1ccc(Cl)[n+]([O-])c1 39050017 171071033 /nfs/dbraw/zinc/07/10/33/171071033.db2.gz CKBHOYNUAQHPHH-UHFFFAOYSA-N 0 0 145.545 0.679 40 0 ACABRN [O-][n+]1cccc2c1CCO2 39038099 171071212 /nfs/dbraw/zinc/07/12/12/171071212.db2.gz AWFXFIHJBRWEAV-UHFFFAOYSA-N 0 0 137.138 0.255 40 0 ACABRN C[S@@](=O)c1ccncc1 39050828 171071259 /nfs/dbraw/zinc/07/12/59/171071259.db2.gz HYVLELBIMWJSDS-VIFPVBQESA-N 0 0 141.195 0.819 40 0 ACABRN COC(=O)c1c(C)ccn1N 39057704 171071823 /nfs/dbraw/zinc/07/18/23/171071823.db2.gz MIRQWDOOQFQVQJ-UHFFFAOYSA-N 0 0 154.169 0.297 40 0 ACABRN NC(=O)c1cnn2ccccc12 39065587 171072427 /nfs/dbraw/zinc/07/24/27/171072427.db2.gz JVOGPCAZHXALIS-UHFFFAOYSA-N 0 0 161.164 0.433 40 0 ACABRN O=C([O-])[C@]1(F)CCC[NH2+]C1 39065962 171072479 /nfs/dbraw/zinc/07/24/79/171072479.db2.gz KSIRIZKXXISPRE-LURJTMIESA-N 0 0 147.149 0.163 40 0 ACABRN O=C([O-])[C@@]1(F)CCC[NH2+]C1 39065954 171072530 /nfs/dbraw/zinc/07/25/30/171072530.db2.gz KSIRIZKXXISPRE-ZCFIWIBFSA-N 0 0 147.149 0.163 40 0 ACABRN COC(=O)c1n[nH]c2c(N)cccc12 39083624 171073310 /nfs/dbraw/zinc/07/33/10/171073310.db2.gz DMTABFYHMWUSHD-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 in-vitro ACABRN O=S1(=O)CCC(F)(F)C1 39088660 171074352 /nfs/dbraw/zinc/07/43/52/171074352.db2.gz VRYOEMBHJGNZTI-UHFFFAOYSA-N 0 0 156.153 0.440 40 0 ACABRN COc1ccccc1CC(CO)CO 39117523 171075567 /nfs/dbraw/zinc/07/55/67/171075567.db2.gz ZTCWCPDTMXDOPY-UHFFFAOYSA-N 0 0 196.246 0.839 40 0 ACABRN O=C1CC[C@@H](CO)C1 39115642 171075780 /nfs/dbraw/zinc/07/57/80/171075780.db2.gz ZUDJASYMJNCZKF-RXMQYKEDSA-N 0 0 114.144 0.348 40 0 ACABRN NC1=NC(=O)[C@H](c2ccccc2)N1 39136864 171076683 /nfs/dbraw/zinc/07/66/83/171076683.db2.gz MVGIWZSDTZCPMJ-ZETCQYMHSA-N 0 0 175.191 0.172 40 0 in-vitro ACABRN NC1=NC(=O)[C@@H](c2ccccc2)N1 39136863 171077071 /nfs/dbraw/zinc/07/70/71/171077071.db2.gz MVGIWZSDTZCPMJ-SSDOTTSWSA-N 0 0 175.191 0.172 40 0 in-vitro ACABRN O=C1CC[C@@H](CF)N1 39251316 171077373 /nfs/dbraw/zinc/07/73/73/171077373.db2.gz WQNMHLGUIXQTED-BYPYZUCNSA-N 0 0 117.123 0.235 40 0 ACABRN COCC(=O)N1CCCCC1 39319306 171078056 /nfs/dbraw/zinc/07/80/56/171078056.db2.gz DTZGIEPOXONIFT-UHFFFAOYSA-N 0 0 157.213 0.645 40 0 ACABRN CC1(C)OCC[C@@H](CO)O1 39284589 171078156 /nfs/dbraw/zinc/07/81/56/171078156.db2.gz VHFPDSDOOGPPBS-LURJTMIESA-N 0 0 146.186 0.520 40 0 ACABRN CCN1C(=O)CCCC1=O 39279016 171078196 /nfs/dbraw/zinc/07/81/96/171078196.db2.gz RBMFXCRKRCRFAR-UHFFFAOYSA-N 0 0 141.170 0.545 40 0 in-vitro ACABRN O=c1[nH]nccc1Br 39396631 171079063 /nfs/dbraw/zinc/07/90/63/171079063.db2.gz NGHYNQXIQNWYLA-UHFFFAOYSA-N 0 0 174.985 0.945 40 0 ACABRN CC(C)CC(=O)CO 39475602 171079250 /nfs/dbraw/zinc/07/92/50/171079250.db2.gz ARVGGOVEVYSUPQ-UHFFFAOYSA-N 0 0 116.160 0.594 40 0 ACABRN S=C1NNC2(CCCC2)NN1 39986957 171079266 /nfs/dbraw/zinc/07/92/66/171079266.db2.gz CDFJTGQOHRLKRN-UHFFFAOYSA-N 0 0 172.257 0.155 40 0 ACABRN [NH3+]C[C@@](O)(c1cc[nH]c1)C(F)(F)F 39947684 171079533 /nfs/dbraw/zinc/07/95/33/171079533.db2.gz IZBJXAQMSZIKAG-ZCFIWIBFSA-N 0 0 194.156 0.723 40 0 ACABRN [NH3+]C[C@](O)(c1cc[nH]c1)C(F)(F)F 39947683 171079548 /nfs/dbraw/zinc/07/95/48/171079548.db2.gz IZBJXAQMSZIKAG-LURJTMIESA-N 0 0 194.156 0.723 40 0 ACABRN Oc1cccc2c1OC[C@H](O)C2 39598223 171079578 /nfs/dbraw/zinc/07/95/78/171079578.db2.gz UANJXJQTNXYKEN-SSDOTTSWSA-N 0 0 166.176 0.688 40 0 ACABRN O=C1O[C@H](O)c2cccc(F)c21 39644524 171079691 /nfs/dbraw/zinc/07/96/91/171079691.db2.gz YZRBEOHYVNOOHA-ZETCQYMHSA-N 0 0 168.123 0.987 40 0 ACABRN Oc1cccc2c1OC[C@@H](O)C2 39598225 171079781 /nfs/dbraw/zinc/07/97/81/171079781.db2.gz UANJXJQTNXYKEN-ZETCQYMHSA-N 0 0 166.176 0.688 40 0 ACABRN O=C1O[C@@H](O)c2cccc(F)c21 39644525 171079861 /nfs/dbraw/zinc/07/98/61/171079861.db2.gz YZRBEOHYVNOOHA-SSDOTTSWSA-N 0 0 168.123 0.987 40 0 ACABRN COC(=O)[C@H]1CC[C@@H](CO)C1 39646261 171079915 /nfs/dbraw/zinc/07/99/15/171079915.db2.gz QFZTZFHLMOJRBN-RQJHMYQMSA-N 0 0 158.197 0.568 40 0 ACABRN NC(=O)c1cccc2c1C(=O)NC2 40379255 171080125 /nfs/dbraw/zinc/08/01/25/171080125.db2.gz LTNBJPASIMOEQG-UHFFFAOYSA-N 0 0 176.175 0.029 40 0 in-vitro ACABRN C[N@@H+]1CCC[C@@H](COCC(=O)[O-])C1 79390294 171080142 /nfs/dbraw/zinc/08/01/42/171080142.db2.gz RPBCDDBMYXAZHE-MRVPVSSYSA-N 0 0 187.239 0.429 40 0 ACABRN COC(=O)[C@@H]1CCc2c(cnn2C)C1 40434122 171080582 /nfs/dbraw/zinc/08/05/82/171080582.db2.gz SCEGGRYGCHYCGE-SSDOTTSWSA-N 0 0 194.234 0.698 40 0 ACABRN C[NH+]1CCC(COCC(=O)[O-])CC1 79390297 171080614 /nfs/dbraw/zinc/08/06/14/171080614.db2.gz CLUHQTVUGOBJOK-UHFFFAOYSA-N 0 0 187.239 0.429 40 0 ACABRN COC(=O)[C@H]1CCc2c(cnn2C)C1 40434124 171080679 /nfs/dbraw/zinc/08/06/79/171080679.db2.gz SCEGGRYGCHYCGE-ZETCQYMHSA-N 0 0 194.234 0.698 40 0 ACABRN S=c1ccc(-n2cncn2)n[nH]1 40163947 171080847 /nfs/dbraw/zinc/08/08/47/171080847.db2.gz XQUNOSQWVDIKHJ-UHFFFAOYSA-N 0 0 179.208 0.346 40 0 ACABRN Nc1ccc(N)c2n[nH]cc12 40762769 171081640 /nfs/dbraw/zinc/08/16/40/171081640.db2.gz HPDUOIDFHRYULE-UHFFFAOYSA-N 0 0 148.169 0.727 40 0 ACABRN NC(=O)c1cc(N)ccc1NC1CC1 41046119 171082537 /nfs/dbraw/zinc/08/25/37/171082537.db2.gz IADPFGMKBLHMEY-UHFFFAOYSA-N 0 0 191.234 0.942 40 0 ACABRN O=c1[nH]nc2c3ccccc3cnn12 13119670 171082599 /nfs/dbraw/zinc/08/25/99/171082599.db2.gz IHHAPVALGHCBMX-UHFFFAOYSA-N 0 0 186.174 0.571 40 0 ACABRN NC(=O)c1cc(O)ccc1N 41046269 171082616 /nfs/dbraw/zinc/08/26/16/171082616.db2.gz XFIDBHAYACHAFV-UHFFFAOYSA-N 0 0 152.153 0.073 40 0 ACABRN Nc1ccc2[nH]c(O)cc(=O)c2c1 82868803 171087342 /nfs/dbraw/zinc/08/73/42/171087342.db2.gz PYVUIEPFAOUBMG-UHFFFAOYSA-N 0 0 176.175 0.816 40 0 ACABRN COC1(C(=O)[O-])CC[NH+](C)CC1 43220625 171087496 /nfs/dbraw/zinc/08/74/96/171087496.db2.gz REVIRQHWYXIURT-UHFFFAOYSA-N 0 0 173.212 0.182 40 0 ACABRN Nc1ccc(Cl)c(-n2cnnn2)c1 43493316 171088059 /nfs/dbraw/zinc/08/80/59/171088059.db2.gz NTWYWKKVJLGTDT-UHFFFAOYSA-N 0 0 195.613 0.898 40 0 ACABRN CC(C)OC(=O)Cn1ccnc1 43446963 171088072 /nfs/dbraw/zinc/08/80/72/171088072.db2.gz JRSASDCPDKHIFR-UHFFFAOYSA-N 0 0 168.196 0.835 40 0 ACABRN Nc1ccc2[nH]nc(CO)c2c1 44185063 171089854 /nfs/dbraw/zinc/08/98/54/171089854.db2.gz JQJZZHXZNOCXEA-UHFFFAOYSA-N 0 0 163.180 0.637 40 0 ACABRN CN1CCCC[C@H]1C[NH2+]CC(=O)[O-] 44562594 171090148 /nfs/dbraw/zinc/09/01/48/171090148.db2.gz VEKMGTNBUSSQAD-QMMMGPOBSA-N 0 0 186.255 0.145 40 0 ACABRN CN1CCCC[C@@H]1C[NH2+]CC(=O)[O-] 44562592 171090490 /nfs/dbraw/zinc/09/04/90/171090490.db2.gz VEKMGTNBUSSQAD-MRVPVSSYSA-N 0 0 186.255 0.145 40 0 ACABRN O=S1(=O)[C@H]2C=CC=C[C@@H]1C=C2 45027850 171091159 /nfs/dbraw/zinc/09/11/59/171091159.db2.gz OVZVXDPTHHIKNE-OCAPTIKFSA-N 0 0 168.217 0.834 40 0 ACABRN COc1ccc2c(=O)cn[nH]c2c1 45166746 171092582 /nfs/dbraw/zinc/09/25/82/171092582.db2.gz FUFVKEWWUMEGRO-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN NC(=O)c1ccc(F)c(C=O)c1 45328608 171092745 /nfs/dbraw/zinc/09/27/45/171092745.db2.gz QRDXPJDKBLBYAZ-UHFFFAOYSA-N 0 0 167.139 0.737 40 0 ACABRN NC(=O)c1ccnc2[nH]cnc12 45795815 171093073 /nfs/dbraw/zinc/09/30/73/171093073.db2.gz NGNCLFMILGRPPP-UHFFFAOYSA-N 0 0 162.152 0.057 40 0 in-vitro ACABRN CCOC(=O)Cc1ccon1 45814002 171093512 /nfs/dbraw/zinc/09/35/12/171093512.db2.gz UBUOGYCODWVHOI-UHFFFAOYSA-N 0 0 155.153 0.780 40 0 ACABRN NC(=O)c1cc[nH]c1 45817414 171093564 /nfs/dbraw/zinc/09/35/64/171093564.db2.gz AKWIAIDKXNKXDI-UHFFFAOYSA-N 0 0 110.116 0.114 40 0 ACABRN Cc1ccccc1C1=NNC(N)=NN1 49474221 171094052 /nfs/dbraw/zinc/09/40/52/171094052.db2.gz UIHJRIOIEQCDBE-UHFFFAOYSA-N 0 0 189.222 0.079 40 0 ACABRN S=C1NN=C(C2CC2)NN1 49474183 171094148 /nfs/dbraw/zinc/09/41/48/171094148.db2.gz VJENEXSXOCKQOX-UHFFFAOYSA-N 0 0 156.214 0.104 40 0 ACABRN S=C1NN=C(c2ccccc2)NN1 49474189 171094242 /nfs/dbraw/zinc/09/42/42/171094242.db2.gz QMWDWMWGQYRDPO-UHFFFAOYSA-N 0 0 192.247 0.742 40 0 ACABRN O=C1C=C(c2ccc(F)cc2)C(=O)N1 49806629 171095035 /nfs/dbraw/zinc/09/50/35/171095035.db2.gz XKAFZELDPZXFSI-UHFFFAOYSA-N 0 0 191.161 0.866 40 0 ACABRN Nc1ccc(F)c(-n2cnnc2)c1 51332665 171096402 /nfs/dbraw/zinc/09/64/02/171096402.db2.gz WJYOWRYGUWKGSA-UHFFFAOYSA-N 0 0 178.170 0.989 40 0 ACABRN NC(=O)c1cc(N)nc(Cl)c1 50700082 171096763 /nfs/dbraw/zinc/09/67/63/171096763.db2.gz MGIPOIDJDPUONG-UHFFFAOYSA-N 0 0 171.587 0.416 40 0 ACABRN NC(=O)c1[nH]nc2ncccc12 51971901 171097883 /nfs/dbraw/zinc/09/78/83/171097883.db2.gz VQEHZPGBDDJXAO-UHFFFAOYSA-N 0 0 162.152 0.057 40 0 ACABRN CN1CCC[C@@H]([N@H+](C)CC(=O)[O-])C1 53245856 171098459 /nfs/dbraw/zinc/09/84/59/171098459.db2.gz JOTOEDNXURJBQE-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN Nc1ccc(F)c(F)c1OCCO 53168210 171098556 /nfs/dbraw/zinc/09/85/56/171098556.db2.gz UCKOCVUVLMQSNO-UHFFFAOYSA-N 0 0 189.161 0.918 40 0 ACABRN [NH3+]C[C@@H]1[C@H](C(=O)[O-])[C@H]1C(F)(F)F 57218805 171100184 /nfs/dbraw/zinc/10/01/84/171100184.db2.gz QRMRUBQKONXROC-UZBSEBFBSA-N 0 0 183.129 0.454 40 0 ACABRN O=c1[nH]nc(S)n2cccc12 57217738 171100203 /nfs/dbraw/zinc/10/02/03/171100203.db2.gz KWCOMGMOSLLKRK-UHFFFAOYSA-N 0 0 167.193 0.311 40 0 in-vitro ACABRN CC1(C)OC(=N)C=C1N 55125023 171100364 /nfs/dbraw/zinc/10/03/64/171100364.db2.gz GYYYDHSYEVQVIU-UHFFFAOYSA-N 0 0 126.159 0.615 40 0 ACABRN O=C([O-])[C@@]12CCC[C@@H](C[NH2+]C1)C2 57218864 171100458 /nfs/dbraw/zinc/10/04/58/171100458.db2.gz JRTABUQUPPIJJN-VXNVDRBHSA-N 0 0 169.224 0.851 40 0 ACABRN CCOC(=O)Cc1cc(=O)[nH][nH]1 59607089 171101547 /nfs/dbraw/zinc/10/15/47/171101547.db2.gz PQKVTISYHNBZSE-UHFFFAOYSA-N 0 0 170.168 0.221 40 0 ACABRN COCC(=O)N1CCCC1 60265290 171102332 /nfs/dbraw/zinc/10/23/32/171102332.db2.gz CFLBWBNKHWRLND-UHFFFAOYSA-N 0 0 143.186 0.255 40 0 ACABRN N#CC#N 60189668 171102333 /nfs/dbraw/zinc/10/23/33/171102333.db2.gz JMANVNJQNLATNU-UHFFFAOYSA-N 0 0 52.036 0.034 40 0 in-vitro ACABRN Cc1ccnc(N2CC[C@@H](O)C2)n1 61859801 171102721 /nfs/dbraw/zinc/10/27/21/171102721.db2.gz CUVDBTRUDYXDNK-MRVPVSSYSA-N 0 0 179.223 0.356 40 0 ACABRN CC(C)CC(=O)N1CC[NH2+][C@@H](C)C1 62567016 171103029 /nfs/dbraw/zinc/10/30/29/171103029.db2.gz LHRIUZVIKDLLPN-VIFPVBQESA-N 0 0 184.283 0.853 40 0 ACABRN Cc1ccnc(N2CC[C@H](O)C2)n1 61859799 171103119 /nfs/dbraw/zinc/10/31/19/171103119.db2.gz CUVDBTRUDYXDNK-QMMMGPOBSA-N 0 0 179.223 0.356 40 0 ACABRN COC(=O)[C@H]1CCc2nnc(CF)n21 62709422 171103485 /nfs/dbraw/zinc/10/34/85/171103485.db2.gz GYNDJCZQMUENHJ-RXMQYKEDSA-N 0 0 199.185 0.408 40 0 ACABRN COC(=O)[C@@H]1CCc2nnc(CF)n21 62709420 171103629 /nfs/dbraw/zinc/10/36/29/171103629.db2.gz GYNDJCZQMUENHJ-YFKPBYRVSA-N 0 0 199.185 0.408 40 0 ACABRN F[C@@H]1OCCOC1(F)F 68591156 171104862 /nfs/dbraw/zinc/10/48/62/171104862.db2.gz RYNFEJDFWOWJHY-GSVOUGTGSA-N 0 0 142.076 0.922 40 0 ACABRN COc1ccc(O)c(C(C)=O)n1 66327877 171105032 /nfs/dbraw/zinc/10/50/32/171105032.db2.gz WZXMHLFLZSKEGK-UHFFFAOYSA-N 0 0 167.164 0.998 40 0 ACABRN COCC(=O)N1CCC(C)CC1 70223360 171105469 /nfs/dbraw/zinc/10/54/69/171105469.db2.gz IMTUWBPPHCRJTK-UHFFFAOYSA-N 0 0 171.240 0.891 40 0 ACABRN C[NH+](C)[C@@H](C(=O)[O-])c1ccncc1 70453176 171105718 /nfs/dbraw/zinc/10/57/18/171105718.db2.gz IARSHNWRCPTAHF-MRVPVSSYSA-N 0 0 180.207 0.769 40 0 ACABRN NC(=O)c1ccc(N2CCC2)nc1 70453833 171105763 /nfs/dbraw/zinc/10/57/63/171105763.db2.gz NQZFUIBRJPEBGM-UHFFFAOYSA-N 0 0 177.207 0.391 40 0 ACABRN NC(=O)c1ccc(-n2cccn2)nc1 70162572 171105900 /nfs/dbraw/zinc/10/59/00/171105900.db2.gz HNKLBFNOCAQMDR-UHFFFAOYSA-N 0 0 188.190 0.366 40 0 ACABRN Nc1ccc2c(N)ncnc2c1 71255758 171106753 /nfs/dbraw/zinc/10/67/53/171106753.db2.gz TUNAEQJUVKPZRK-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 ACABRN NC(=O)c1coc(NC(=O)C2CC2)n1 70638773 171106776 /nfs/dbraw/zinc/10/67/76/171106776.db2.gz LQEILSLBRBYSTQ-UHFFFAOYSA-N 0 0 195.178 0.122 40 0 ACABRN COc1ccc2c(=O)ccnc-2[nH]1 71256915 171106813 /nfs/dbraw/zinc/10/68/13/171106813.db2.gz YKLVNVPLNYIFCF-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN CC(=O)Nc1cc(N)no1 71260985 171107214 /nfs/dbraw/zinc/10/72/14/171107214.db2.gz LZWKIUDDYIAKPC-UHFFFAOYSA-N 0 0 141.130 0.215 40 0 ACABRN COC(=O)[C@@H]1CCc2c[nH]nc2C1 71790287 171108600 /nfs/dbraw/zinc/10/86/00/171108600.db2.gz VCXZEBSPOSHKAN-ZCFIWIBFSA-N 0 0 180.207 0.688 40 0 in-vitro ACABRN COC(=O)[C@H]1CCc2c[nH]nc2C1 71790288 171108818 /nfs/dbraw/zinc/10/88/18/171108818.db2.gz VCXZEBSPOSHKAN-LURJTMIESA-N 0 0 180.207 0.688 40 0 in-vitro ACABRN CC(C)CC(=O)CNC=O 72206818 171109907 /nfs/dbraw/zinc/10/99/07/171109907.db2.gz WJZCJIDFRFUGPY-UHFFFAOYSA-N 0 0 143.186 0.348 40 0 ACABRN NC(=S)c1ccnc(=S)[nH]1 72206910 171110052 /nfs/dbraw/zinc/11/00/52/171110052.db2.gz AEYHYVJAAXWDDJ-UHFFFAOYSA-N 0 0 171.250 0.773 40 0 ACABRN COC(=O)[C@H]1CC[C@@H](O)C1(C)C 72207074 171110109 /nfs/dbraw/zinc/11/01/09/171110109.db2.gz RTLVMNUNRIGUDL-RNFRBKRXSA-N 0 0 172.224 0.957 40 0 ACABRN CNc1ccc(CCO)cn1 72225118 171110114 /nfs/dbraw/zinc/11/01/14/171110114.db2.gz MDHDIWQFAQSQMI-UHFFFAOYSA-N 0 0 152.197 0.658 40 0 ACABRN CC(C)(C)C(=O)CNC=O 72206824 171110142 /nfs/dbraw/zinc/11/01/42/171110142.db2.gz QLJHIPLBRMPRCL-UHFFFAOYSA-N 0 0 143.186 0.348 40 0 ACABRN COC(=O)[C@@H]1CC[C@H](O)C1(C)C 72207071 171110204 /nfs/dbraw/zinc/11/02/04/171110204.db2.gz RTLVMNUNRIGUDL-BQBZGAKWSA-N 0 0 172.224 0.957 40 0 ACABRN Cc1ccnc(C(N)=S)n1 72206909 171110208 /nfs/dbraw/zinc/11/02/08/171110208.db2.gz PTKRXBZKFCINQN-UHFFFAOYSA-N 0 0 153.210 0.419 40 0 ACABRN Cc1ccnc(C(=N)NO)n1 72206906 171110212 /nfs/dbraw/zinc/11/02/12/171110212.db2.gz LLPJFKZHNMKJMR-UHFFFAOYSA-N 0 0 152.157 0.089 40 0 ACABRN COC1=C[C@H](O)CSC1 72220187 171110382 /nfs/dbraw/zinc/11/03/82/171110382.db2.gz HNMQSWYIKUNRJE-YFKPBYRVSA-N 0 0 146.211 0.624 40 0 ACABRN COC1=C[C@@H](O)CSC1 72220188 171110456 /nfs/dbraw/zinc/11/04/56/171110456.db2.gz HNMQSWYIKUNRJE-RXMQYKEDSA-N 0 0 146.211 0.624 40 0 ACABRN COC(=O)[C@@H]1CC[C@@H](O)C1(C)C 72207073 171110470 /nfs/dbraw/zinc/11/04/70/171110470.db2.gz RTLVMNUNRIGUDL-NKWVEPMBSA-N 0 0 172.224 0.957 40 0 ACABRN CCCc1nnc(CO)s1 72206858 171110501 /nfs/dbraw/zinc/11/05/01/171110501.db2.gz NRWAMGBJDHBDQC-UHFFFAOYSA-N 0 0 158.226 0.983 40 0 ACABRN O=c1cc(-c2ccco2)nc(CO)[nH]1 72209922 171110504 /nfs/dbraw/zinc/11/05/04/171110504.db2.gz CHARTJNINZSYCV-UHFFFAOYSA-N 0 0 192.174 0.522 40 0 ACABRN CNc1ccc(CO)c(C)n1 72224091 171110521 /nfs/dbraw/zinc/11/05/21/171110521.db2.gz WIKVAMJXSJQGHE-UHFFFAOYSA-N 0 0 152.197 0.924 40 0 ACABRN COC(=O)[C@H]1CC[C@H](O)C1(C)C 72207072 171110534 /nfs/dbraw/zinc/11/05/34/171110534.db2.gz RTLVMNUNRIGUDL-RQJHMYQMSA-N 0 0 172.224 0.957 40 0 ACABRN CC(=O)OCCCF 72265731 171110838 /nfs/dbraw/zinc/11/08/38/171110838.db2.gz XGCZQQKWWLJHEE-UHFFFAOYSA-N 0 0 120.123 0.909 40 0 ACABRN COC(=O)c1c(C)cc[nH]c1=O 72416584 171111266 /nfs/dbraw/zinc/11/12/66/171111266.db2.gz QNMRYVHJMCXZLY-UHFFFAOYSA-N 0 0 167.164 0.470 40 0 ACABRN COC(=O)[C@H]1CCC[C@@H](C)N1 75543076 171112606 /nfs/dbraw/zinc/11/26/06/171112606.db2.gz WGKRYIOBFNLMBX-RNFRBKRXSA-N 0 0 157.213 0.690 40 0 ACABRN COC(=O)[C@@H]1CCC[C@H](C)N1 75543079 171112973 /nfs/dbraw/zinc/11/29/73/171112973.db2.gz WGKRYIOBFNLMBX-BQBZGAKWSA-N 0 0 157.213 0.690 40 0 ACABRN COC(=O)[C@H]1CCC[C@H](C)N1 75543077 171112980 /nfs/dbraw/zinc/11/29/80/171112980.db2.gz WGKRYIOBFNLMBX-NKWVEPMBSA-N 0 0 157.213 0.690 40 0 ACABRN COC(=O)[C@@H]1CCC[C@@H](C)N1 75543078 171113071 /nfs/dbraw/zinc/11/30/71/171113071.db2.gz WGKRYIOBFNLMBX-RQJHMYQMSA-N 0 0 157.213 0.690 40 0 ACABRN O=C([O-])[C@@]12CCC[C@@H](C1)[NH2+]C2 75772412 171114263 /nfs/dbraw/zinc/11/42/63/171114263.db2.gz SJEIZCZCWNOYFV-XPUUQOCRSA-N 0 0 155.197 0.603 40 0 ACABRN O=C([O-])[C@@]12CCC(F)(F)[C@@H](C[NH2+]1)C2 75772421 171115077 /nfs/dbraw/zinc/11/50/77/171115077.db2.gz VTJOANZXKHXTIO-VDTYLAMSSA-N 0 0 191.177 0.848 40 0 ACABRN NC(=O)c1cccc2ocnc12 80443499 171121277 /nfs/dbraw/zinc/12/12/77/171121277.db2.gz HZIDLPHYFPKXIE-UHFFFAOYSA-N 0 0 162.148 0.927 40 0 in-vitro ACABRN CCOC(=O)Cc1cn[nH]c1 79514566 171121429 /nfs/dbraw/zinc/12/14/29/171121429.db2.gz PBZOICMRSLBUCV-UHFFFAOYSA-N 0 0 154.169 0.515 40 0 in-vitro ACABRN O=C([O-])CC1C[C@@H]2CC[C@H](C1)[NH2+]2 83822568 171130655 /nfs/dbraw/zinc/13/06/55/171130655.db2.gz NONWVHGVOWJDBN-IEESLHIDSA-N 0 0 169.224 0.992 40 0 ACABRN OCCSc1nc(Cl)n[nH]1 85343304 171131644 /nfs/dbraw/zinc/13/16/44/171131644.db2.gz NNJMNSCFJGZMID-UHFFFAOYSA-N 0 0 179.632 0.543 40 0 ACABRN CCCc1nn(C)c(N)c1N 85021564 171131781 /nfs/dbraw/zinc/13/17/81/171131781.db2.gz KNDQMBLCHBQXDY-UHFFFAOYSA-N 0 0 154.217 0.537 40 0 ACABRN NC1(c2ccccn2)COC1 84328158 171131951 /nfs/dbraw/zinc/13/19/51/171131951.db2.gz JQBFKBADOCVRJL-UHFFFAOYSA-N 0 0 150.181 0.266 40 0 ACABRN COCC(=O)C(F)(F)F 85703206 171132154 /nfs/dbraw/zinc/13/21/54/171132154.db2.gz VFHWOFWWKNIJIX-UHFFFAOYSA-N 0 0 142.076 0.764 40 0 ACABRN CCCc1ncc(CCOC)c(=O)[nH]1 85396374 171132336 /nfs/dbraw/zinc/13/23/36/171132336.db2.gz QOWVSMQHGSJBEG-UHFFFAOYSA-N 0 0 196.250 0.911 40 0 ACABRN Nc1ccc2[nH]c(=O)ccc2c1N 85386116 171132455 /nfs/dbraw/zinc/13/24/55/171132455.db2.gz VLJKQRSVXRDHQM-UHFFFAOYSA-N 0 0 175.191 0.693 40 0 ACABRN [NH3+]CC1(C(=O)[O-])Cc2ccccc2C1 85920919 171132520 /nfs/dbraw/zinc/13/25/20/171132520.db2.gz YBECVMKYYRWNKD-UHFFFAOYSA-N 0 0 191.230 0.815 40 0 in-vitro ACABRN CN(C)C(=O)C1C[C@@H]2CC[C@H](C1)C2O 85398750 171132534 /nfs/dbraw/zinc/13/25/34/171132534.db2.gz KGFRTMHKRJBBPK-BQKDNTBBSA-N 0 0 197.278 0.872 40 0 ACABRN COC(=O)c1c(C(N)=O)coc1C 85385847 171132561 /nfs/dbraw/zinc/13/25/61/171132561.db2.gz GWDKQNRHOOPKEB-UHFFFAOYSA-N 0 0 183.163 0.474 40 0 ACABRN OC1(C(F)F)CCOCC1 87686830 171133326 /nfs/dbraw/zinc/13/33/26/171133326.db2.gz GUAWCBYFFLBLHY-UHFFFAOYSA-N 0 0 152.140 0.793 40 0 in-vitro ACABRN Nc1ccc(F)c2c1CNC2=O 89211198 171133754 /nfs/dbraw/zinc/13/37/54/171133754.db2.gz SPKQCTXTQBPPEG-UHFFFAOYSA-N 0 0 166.155 0.651 40 0 ACABRN NC(=O)c1ccc2c(c1)NCC2 89209784 171133831 /nfs/dbraw/zinc/13/38/31/171133831.db2.gz MCZOAPSTTZIFQS-UHFFFAOYSA-N 0 0 162.192 0.754 40 0 in-vitro ACABRN O=c1ccc(F)n[nH]1 91252468 171134618 /nfs/dbraw/zinc/13/46/18/171134618.db2.gz HBXHZKJSJOZGDW-UHFFFAOYSA-N 0 0 114.079 0.321 40 0 ACABRN CC(=O)Nc1cc(C)cnn1 90759792 171134863 /nfs/dbraw/zinc/13/48/63/171134863.db2.gz POVHAQRJWOWXJB-UHFFFAOYSA-N 0 0 151.169 0.743 40 0 ACABRN O=C1C=C(Br)CN1 94568701 171135142 /nfs/dbraw/zinc/13/51/42/171135142.db2.gz VEEZQOWDCYDLEF-UHFFFAOYSA-N 0 0 161.986 0.395 40 0 ACABRN C[C@H]1CC[C@@H](C)S1(=O)=O 16676935 171135301 /nfs/dbraw/zinc/13/53/01/171135301.db2.gz SHTXSOQYINWPDN-OLQVQODUSA-N 0 0 148.227 0.972 40 0 ACABRN COC(=O)[C@H]1CC[C@H](C)NC1=O 95096550 171135922 /nfs/dbraw/zinc/13/59/22/171135922.db2.gz AUTKYARKJOXHJY-WDSKDSINSA-N 0 0 171.196 0.074 40 0 ACABRN COC(=O)[C@@H]1CC[C@@H](C)NC1=O 95096551 171135935 /nfs/dbraw/zinc/13/59/35/171135935.db2.gz AUTKYARKJOXHJY-PHDIDXHHSA-N 0 0 171.196 0.074 40 0 ACABRN COC(=O)[C@H]1CC[C@@H](C)NC1=O 95096549 171135952 /nfs/dbraw/zinc/13/59/52/171135952.db2.gz AUTKYARKJOXHJY-RITPCOANSA-N 0 0 171.196 0.074 40 0 ACABRN OC/C=C\I 95093922 171136171 /nfs/dbraw/zinc/13/61/71/171136171.db2.gz QPQXCZGFJJMKHH-UPHRSURJSA-N 0 0 183.976 0.927 40 0 ACABRN NC(=O)c1cn(-c2cccnc2)cn1 95094119 171136195 /nfs/dbraw/zinc/13/61/95/171136195.db2.gz AZSJFKXCXGUIEW-UHFFFAOYSA-N 0 0 188.190 0.366 40 0 ACABRN C[NH+]1CCC(n2cc(N)nn2)CC1 95097701 171136211 /nfs/dbraw/zinc/13/62/11/171136211.db2.gz LUNCMWQWHJOMCP-UHFFFAOYSA-N 0 0 181.243 0.127 40 0 ACABRN O=[N+]([O-])NNc1ccccc1 95101111 171136255 /nfs/dbraw/zinc/13/62/55/171136255.db2.gz LYJANKGJLVGJAV-UHFFFAOYSA-N 0 0 153.141 0.795 40 0 ACABRN COC(=O)[C@@H]1CC[C@H](C)NC1=O 95096552 171136358 /nfs/dbraw/zinc/13/63/58/171136358.db2.gz AUTKYARKJOXHJY-NTSWFWBYSA-N 0 0 171.196 0.074 40 0 ACABRN NC(=O)c1coc(Cl)n1 95644138 171136686 /nfs/dbraw/zinc/13/66/86/171136686.db2.gz WZUJLANUVXHIOP-UHFFFAOYSA-N 0 0 146.533 0.427 40 0 ACABRN O=c1[nH]nc2cc(Cl)ccn12 95616398 171136806 /nfs/dbraw/zinc/13/68/06/171136806.db2.gz RJGCGYRBLODQEG-UHFFFAOYSA-N 0 0 169.571 0.676 40 0 in-vitro ACABRN Oc1cccc(C2(O)COC2)c1 95627024 171136899 /nfs/dbraw/zinc/13/68/99/171136899.db2.gz FRSAKNMAOMQTQZ-UHFFFAOYSA-N 0 0 166.176 0.610 40 0 ACABRN COC(=O)c1c(C)ccc[n+]1[O-] 95635118 171136930 /nfs/dbraw/zinc/13/69/30/171136930.db2.gz YSRBMUMDFAGAAD-UHFFFAOYSA-N 0 0 167.164 0.415 40 0 in-vitro ACABRN O=c1c(F)c[nH]cc1F 95627764 171137000 /nfs/dbraw/zinc/13/70/00/171137000.db2.gz HRCZASSCYKBJMD-UHFFFAOYSA-N 0 0 131.081 0.653 40 0 ACABRN Oc1ccc(C2(O)COC2)cc1 95627023 171137008 /nfs/dbraw/zinc/13/70/08/171137008.db2.gz BJAUHDWUFDAPOE-UHFFFAOYSA-N 0 0 166.176 0.610 40 0 ACABRN O=Cc1ccc(C2OCCO2)cn1 95762298 171139248 /nfs/dbraw/zinc/13/92/48/171139248.db2.gz GDNYXSYBRVRZLB-UHFFFAOYSA-N 0 0 179.175 0.940 40 0 ACABRN CCOC(=O)Cc1ccnnc1 145391192 171139587 /nfs/dbraw/zinc/13/95/87/171139587.db2.gz LAOCYWLLNPUDDV-UHFFFAOYSA-N 0 0 166.180 0.582 40 0 ACABRN NC(=O)c1c[nH]nc1C(F)(F)F 95830448 171139741 /nfs/dbraw/zinc/13/97/41/171139741.db2.gz KWZDGXNAUOZDOT-UHFFFAOYSA-N 0 0 179.101 0.527 40 0 ACABRN CCCc1nn(C)c(NC=O)c1N 95882028 171139748 /nfs/dbraw/zinc/13/97/48/171139748.db2.gz OMPYFQMPNBWRII-UHFFFAOYSA-N 0 0 182.227 0.523 40 0 ACABRN NC(=O)c1nc(Br)c[nH]1 95830265 171139972 /nfs/dbraw/zinc/13/99/72/171139972.db2.gz CWUROIGURLVKRG-UHFFFAOYSA-N 0 0 190.000 0.271 40 0 ACABRN NC(=O)c1cnc(Cl)nc1 95932997 171140332 /nfs/dbraw/zinc/14/03/32/171140332.db2.gz CMBRIPQIRNNMEA-UHFFFAOYSA-N 0 0 157.560 0.229 40 0 ACABRN NC(=O)c1cc(Cl)cnc1N 95935075 171140347 /nfs/dbraw/zinc/14/03/47/171140347.db2.gz JFNZMPQWXSLMHC-UHFFFAOYSA-N 0 0 171.587 0.416 40 0 ACABRN NC(=O)c1noc2ccccc12 95930850 171140646 /nfs/dbraw/zinc/14/06/46/171140646.db2.gz KORMEWQCUWNSMF-UHFFFAOYSA-N 0 0 162.148 0.927 40 0 ACABRN CC1(C)O[C@@H]1S(C)(=O)=O 96532735 171141483 /nfs/dbraw/zinc/14/14/83/171141483.db2.gz NUABOKLYEKSLDL-SCSAIBSYSA-N 0 0 150.199 0.166 40 0 ACABRN CC(C)c1ccnc(N)c1C(N)=O 96517496 171141511 /nfs/dbraw/zinc/14/15/11/171141511.db2.gz ZHNVYLLZLKTIPA-UHFFFAOYSA-N 0 0 179.223 0.886 40 0 ACABRN COC(=O)[C@H]1CCCn2cnnc21 96509916 171141529 /nfs/dbraw/zinc/14/15/29/171141529.db2.gz YMUWKQMZRXVJPW-LURJTMIESA-N 0 0 181.195 0.329 40 0 ACABRN O=C([O-])[C@@]1(C2CC2)CCC[NH2+]1 96509608 171141570 /nfs/dbraw/zinc/14/15/70/171141570.db2.gz XNFHHGCNPHOQGW-QMMMGPOBSA-N 0 0 155.197 0.603 40 0 ACABRN CO[C@@H]1[C@@H](CO)C1(C)C 96509573 171141585 /nfs/dbraw/zinc/14/15/85/171141585.db2.gz ZVCCFCGRBGACDR-PHDIDXHHSA-N 0 0 130.187 0.650 40 0 ACABRN CC1(C)O[C@H]1S(C)(=O)=O 96532732 171141644 /nfs/dbraw/zinc/14/16/44/171141644.db2.gz NUABOKLYEKSLDL-BYPYZUCNSA-N 0 0 150.199 0.166 40 0 ACABRN COC(=O)[C@@H]1CCCn2cnnc21 96509915 171141653 /nfs/dbraw/zinc/14/16/53/171141653.db2.gz YMUWKQMZRXVJPW-ZCFIWIBFSA-N 0 0 181.195 0.329 40 0 ACABRN NC(=O)c1cncnc1C(F)F 96529433 171141660 /nfs/dbraw/zinc/14/16/60/171141660.db2.gz VAJXERNGELYRHL-UHFFFAOYSA-N 0 0 173.122 0.513 40 0 ACABRN c1cnc2c(NC3CC3)ncnc2n1 96515771 171141695 /nfs/dbraw/zinc/14/16/95/171141695.db2.gz ZQNIPQYGKLTSRI-UHFFFAOYSA-N 0 0 187.206 0.994 40 0 ACABRN CC(C)c1ccnn1CCO 96527593 171141715 /nfs/dbraw/zinc/14/17/15/171141715.db2.gz FMPJNGJCYBYXAN-UHFFFAOYSA-N 0 0 154.213 0.999 40 0 ACABRN O=C([O-])[C@@]1(C2CC2)CCCC[NH2+]1 96509609 171141759 /nfs/dbraw/zinc/14/17/59/171141759.db2.gz DAECXAVCZKBOBQ-VIFPVBQESA-N 0 0 169.224 0.993 40 0 ACABRN O=c1c2cn[nH]c2nc2n1CCCC2 96530732 171141802 /nfs/dbraw/zinc/14/18/02/171141802.db2.gz XBAYGMQIZSIFQO-UHFFFAOYSA-N 0 0 190.206 0.456 40 0 ACABRN O=C1C=C(C(F)(F)F)C(=O)N1 96509645 171141812 /nfs/dbraw/zinc/14/18/12/171141812.db2.gz PPEDISKVZOUUOY-UHFFFAOYSA-N 0 0 165.070 0.132 40 0 ACABRN O=C([O-])[C@]1(C2CC2)CCC[NH2+]1 96509607 171141824 /nfs/dbraw/zinc/14/18/24/171141824.db2.gz XNFHHGCNPHOQGW-MRVPVSSYSA-N 0 0 155.197 0.603 40 0 ACABRN CO[C@@H]1[C@H](CO)C1(C)C 96509574 171141832 /nfs/dbraw/zinc/14/18/32/171141832.db2.gz ZVCCFCGRBGACDR-NTSWFWBYSA-N 0 0 130.187 0.650 40 0 ACABRN CCOC(=O)C[C@@H](N)C(F)F 96529568 171141834 /nfs/dbraw/zinc/14/18/34/171141834.db2.gz ANIRNWHKJHODFG-SCSAIBSYSA-N 0 0 167.155 0.532 40 0 ACABRN CN(C)C(=O)C1CC(=O)C1 96528045 171141859 /nfs/dbraw/zinc/14/18/59/171141859.db2.gz DPEBMGXYUWHZAU-UHFFFAOYSA-N 0 0 141.170 0.054 40 0 ACABRN CO[C@@H]1[C@@H](CO)C12CCOCC2 96509561 171141875 /nfs/dbraw/zinc/14/18/75/171141875.db2.gz CWMQEWNAKBANOG-HTQZYQBOSA-N 0 0 172.224 0.420 40 0 ACABRN CO[C@@H]1[C@H](CO)C12CCOCC2 96509559 171141877 /nfs/dbraw/zinc/14/18/77/171141877.db2.gz CWMQEWNAKBANOG-JGVFFNPUSA-N 0 0 172.224 0.420 40 0 ACABRN O=C([O-])[C@]1(C2CC2)CCCC[NH2+]1 96509610 171142004 /nfs/dbraw/zinc/14/20/04/171142004.db2.gz DAECXAVCZKBOBQ-SECBINFHSA-N 0 0 169.224 0.993 40 0 ACABRN O=C1C[C@@](O)(C(F)(F)F)C(=O)N1 96509643 171142009 /nfs/dbraw/zinc/14/20/09/171142009.db2.gz UHKFFBOLWWTCNP-BYPYZUCNSA-N 0 0 183.085 0.167 40 0 ACABRN CCc1[nH]c(=O)ccc1C(=O)OC 96510658 171142020 /nfs/dbraw/zinc/14/20/20/171142020.db2.gz BTEKMVNOLHIBRS-UHFFFAOYSA-N 0 0 181.191 0.724 40 0 ACABRN Nc1n[nH]c(C2CC2)c1N 96527713 171142074 /nfs/dbraw/zinc/14/20/74/171142074.db2.gz DPJYIAVXRZHRKQ-UHFFFAOYSA-N 0 0 138.174 0.452 40 0 ACABRN O=C1C[C@](O)(C(F)(F)F)C(=O)N1 96509644 171142126 /nfs/dbraw/zinc/14/21/26/171142126.db2.gz UHKFFBOLWWTCNP-SCSAIBSYSA-N 0 0 183.085 0.167 40 0 ACABRN NC(=O)c1oc2ncccc2c1N 97673586 171142598 /nfs/dbraw/zinc/14/25/98/171142598.db2.gz LVWBABZPEYKTGG-UHFFFAOYSA-N 0 0 177.163 0.509 40 0 ACABRN O=C1NC(=O)[C@@H]2C=CCC[C@H]12 100025182 171143384 /nfs/dbraw/zinc/14/33/84/171143384.db2.gz SPAMRUYRVYMHPV-RITPCOANSA-N 0 0 151.165 0.225 40 0 ACABRN O=c1[nH]nc2[nH]c3ccccc3nc1-2 100283810 171144723 /nfs/dbraw/zinc/14/47/23/171144723.db2.gz PYBOWKRHRSYSBL-UHFFFAOYSA-N 0 0 186.174 0.799 40 0 ACABRN O=C1NC(=O)[C@H](c2ccco2)N1 100394513 171145099 /nfs/dbraw/zinc/14/50/99/171145099.db2.gz FRUPUSOXGOBUQA-YFKPBYRVSA-N 0 0 166.136 0.160 40 0 ACABRN NC(=O)c1cnc(N)c2ccsc12 103234553 171146736 /nfs/dbraw/zinc/14/67/36/171146736.db2.gz HJRDTJWMWFIQBH-UHFFFAOYSA-N 0 0 193.231 0.977 40 0 ACABRN O=S1(=O)[C@H]2CCC[C@@H]1[C@@H](O)CC2 44143871 171152258 /nfs/dbraw/zinc/15/22/58/171152258.db2.gz UJHKHCFLDHUSLW-BIIVOSGPSA-N 0 0 190.264 0.477 40 0 ACABRN O=C1C2[C@H]3C4C5[C@H](C1[C@H]43)[C@H]25 45071006 171152680 /nfs/dbraw/zinc/15/26/80/171152680.db2.gz FDUXMPPITMPOKI-DRSAOQORSA-N 0 0 132.162 0.553 40 0 ACABRN CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@H]21 110929002 171153264 /nfs/dbraw/zinc/15/32/64/171153264.db2.gz RNHBZJGMAYMLBE-ULAWRXDQSA-N 0 0 188.223 0.898 40 0 ACABRN O=c1c2c([n-]n1CC1CC1)C[NH2+]CC2 110751850 171153765 /nfs/dbraw/zinc/15/37/65/171153765.db2.gz KCUQRZFJZBVOFM-UHFFFAOYSA-N 0 0 193.250 0.644 40 0 ACABRN O=c1c2c([n-]n1CC1CC1)CC[NH2+]C2 110752011 171153801 /nfs/dbraw/zinc/15/38/01/171153801.db2.gz IQZZWXYYOUYBOZ-UHFFFAOYSA-N 0 0 193.250 0.644 40 0 ACABRN c1c[nH]c(CN2CCOCC2)c1 113425827 171154054 /nfs/dbraw/zinc/15/40/54/171154054.db2.gz NNYCWQQBERZJMP-UHFFFAOYSA-N 0 0 166.224 0.847 40 0 ACABRN O=C1CC(=O)C2(CCC2)CN1 113809495 171154323 /nfs/dbraw/zinc/15/43/23/171154323.db2.gz OEWQUGOOTSUQIS-UHFFFAOYSA-N 0 0 153.181 0.246 40 0 ACABRN O=C1CC2CCC1=C(O)C2 114500293 171154713 /nfs/dbraw/zinc/15/47/13/171154713.db2.gz VXBMHPUAHFEJAV-UHFFFAOYSA-N 0 0 138.166 0.945 40 0 in-vitro ACABRN NC(=O)c1cc2occc2[nH]1 115386988 171155177 /nfs/dbraw/zinc/15/51/77/171155177.db2.gz ORDGRVHYBUSPJN-UHFFFAOYSA-N 0 0 150.137 0.860 40 0 ACABRN O=C([O-])C1(C(F)(F)F)C[NH2+]C1 238679749 171156469 /nfs/dbraw/zinc/15/64/69/171156469.db2.gz QIOJAYORNUJRGJ-UHFFFAOYSA-N 0 0 169.102 0.223 40 0 ACABRN [NH3+]C12CCC(C(=O)[O-])(C1)C2 238609862 171156898 /nfs/dbraw/zinc/15/68/98/171156898.db2.gz FSVJDTHJJYLEEQ-UHFFFAOYSA-N 0 0 141.170 0.343 40 0 ACABRN O=c1[nH]ncc2occc12 225756777 171157550 /nfs/dbraw/zinc/15/75/50/171157550.db2.gz UCNRPUQVGPKREM-UHFFFAOYSA-N 0 0 136.110 0.928 40 0 ACABRN Cc1cc[nH+]c(N(C)N)c1 199550481 171158523 /nfs/dbraw/zinc/15/85/23/171158523.db2.gz QNOMUQGRFQXQOW-UHFFFAOYSA-N 0 0 137.186 0.700 40 0 ACABRN NC(=O)c1cc2nc[nH]c2cc1F 306760586 171158917 /nfs/dbraw/zinc/15/89/17/171158917.db2.gz WNEKXUJILXRHGD-UHFFFAOYSA-N 0 0 179.154 0.801 40 0 ACABRN Nc1c(C(F)(F)F)cc[nH]c1=O 142304186 171159509 /nfs/dbraw/zinc/15/95/09/171159509.db2.gz SJXJEMYJLUPVJX-UHFFFAOYSA-N 0 0 178.113 0.976 40 0 ACABRN Nc1ccc2[nH]ncc(=O)c2c1 144061508 171159540 /nfs/dbraw/zinc/15/95/40/171159540.db2.gz OBRLCWKNRMVRQQ-UHFFFAOYSA-N 0 0 161.164 0.505 40 0 ACABRN OC[C@H]1COc2ncccc2O1 139034282 171159772 /nfs/dbraw/zinc/15/97/72/171159772.db2.gz SRRMBVYNKSMVGO-LURJTMIESA-N 0 0 167.164 0.214 40 0 ACABRN O=C1CCC(=O)O1 138916910 171159817 /nfs/dbraw/zinc/15/98/17/171159817.db2.gz FNKQFBWKNIGIOS-UHFFFAOYSA-N 0 0 100.073 0.691 40 0 ACABRN COC1=CC(=O)O[C@@]1(O)C(C)C 5761484 171161509 /nfs/dbraw/zinc/16/15/09/171161509.db2.gz XMLBVCBGTUQJHY-QMMMGPOBSA-N 0 0 172.180 0.418 40 0 biogenic,in-vitro ACABRN COC1=CC(=O)O[C@]1(O)C(C)C 5761259 171161515 /nfs/dbraw/zinc/16/15/15/171161515.db2.gz XMLBVCBGTUQJHY-MRVPVSSYSA-N 0 0 172.180 0.418 40 0 biogenic,in-vitro ACABRN CC(=O)CSc1nnc(C)n1C 1332993 171161551 /nfs/dbraw/zinc/16/15/51/171161551.db2.gz AKRYKVQZKUZEMH-UHFFFAOYSA-N 0 0 185.252 0.805 40 0 ACABRN O=c1nc2n(c3ncccc13)CCC2 3198693 171161572 /nfs/dbraw/zinc/16/15/72/171161572.db2.gz PAQBMXVPXRLAPE-UHFFFAOYSA-N 0 0 187.202 0.738 40 0 ACABRN c1ccc(CCn2cnnn2)cc1 1425954 171161988 /nfs/dbraw/zinc/16/19/88/171161988.db2.gz QXVKJBYYEMLXFP-UHFFFAOYSA-N 0 0 174.207 0.916 40 0 ACABRN COC(=O)[C@@H]1CCN1CC(F)(F)F 158759565 171162302 /nfs/dbraw/zinc/16/23/02/171162302.db2.gz ALXWMMSELAKYLB-YFKPBYRVSA-N 0 0 197.156 0.796 40 0 ACABRN COC(=O)[C@H]1CCN1CC(F)(F)F 158759697 171162347 /nfs/dbraw/zinc/16/23/47/171162347.db2.gz ALXWMMSELAKYLB-RXMQYKEDSA-N 0 0 197.156 0.796 40 0 ACABRN COCC(=O)CP(=O)(OC)OC 1615934 171162771 /nfs/dbraw/zinc/16/27/71/171162771.db2.gz SMGURJQPNXWSTL-UHFFFAOYSA-N 0 0 196.139 0.688 40 0 ACABRN O=Cc1ccc(COCCO)o1 1614155 171162810 /nfs/dbraw/zinc/16/28/10/171162810.db2.gz JWBVUBRHNPJPOJ-UHFFFAOYSA-N 0 0 170.164 0.601 40 0 ACABRN CCCCCC(=O)NCC(=O)OC 1584525 171163033 /nfs/dbraw/zinc/16/30/33/171163033.db2.gz ALDGTFMBPHWBRK-UHFFFAOYSA-N 0 0 187.239 0.856 40 0 ACABRN CCCOC(=O)CC(=O)OCC 1694434 171163150 /nfs/dbraw/zinc/16/31/50/171163150.db2.gz OLGXVKQPZBFKBA-UHFFFAOYSA-N 0 0 174.196 0.893 40 0 ACABRN CCO/C=C/C(=O)NC(=O)OCC 1683766 171163152 /nfs/dbraw/zinc/16/31/52/171163152.db2.gz IHMRIFRCXHQWKY-AATRIKPKSA-N 0 0 187.195 0.809 40 0 ACABRN CC(=O)O[C@@H](C(N)=O)c1ccccc1 2042164 171163739 /nfs/dbraw/zinc/16/37/39/171163739.db2.gz FCZWNTWSYOQRRZ-SECBINFHSA-N 0 0 193.202 0.776 40 0 ACABRN CCOC(=N)CN1CCOCC1 104517618 171163950 /nfs/dbraw/zinc/16/39/50/171163950.db2.gz HPQVBLVZLGTSAG-UHFFFAOYSA-N 0 0 172.228 0.332 40 0 ACABRN COc1ccc(NN)cc1O 104570080 171163979 /nfs/dbraw/zinc/16/39/79/171163979.db2.gz INZNDVBFDCJSNS-UHFFFAOYSA-N 0 0 154.169 0.686 40 0 ACABRN CCO/C=C\C(=O)NC(=O)OCC 5063764 171164489 /nfs/dbraw/zinc/16/44/89/171164489.db2.gz IHMRIFRCXHQWKY-WAYWQWQTSA-N 0 0 187.195 0.809 40 0 ACABRN CCOC(=O)Cc1ccc(N)cc1N 3845247 171164498 /nfs/dbraw/zinc/16/44/98/171164498.db2.gz FGLBFRCLOKRWGU-UHFFFAOYSA-N 0 0 194.234 0.957 40 0 ACABRN CCOC(=O)C[C@@H](C)CCO 5829242 171164680 /nfs/dbraw/zinc/16/46/80/171164680.db2.gz GVLLHACXVBFTRV-ZETCQYMHSA-N 0 0 160.213 0.958 40 0 ACABRN [O-][n+]1cn(O)c2c1CCCC2 5605234 171164908 /nfs/dbraw/zinc/16/49/08/171164908.db2.gz JXTVMHYRNXXNFU-UHFFFAOYSA-N 0 0 154.169 0.238 40 0 ACABRN [O-][n+]1ccn(O)c1-c1ccco1 5677090 171165042 /nfs/dbraw/zinc/16/50/42/171165042.db2.gz WKECHNGQVCRRAM-UHFFFAOYSA-N 0 0 166.136 0.619 40 0 ACABRN CC1(C)OC(=N)C=C1NCCCO 6257460 171165086 /nfs/dbraw/zinc/16/50/86/171165086.db2.gz OZSUICDPDJLTQM-UHFFFAOYSA-N 0 0 184.239 0.628 40 0 ACABRN CC1(C)COC(=O)CC1=O 166863210 171165405 /nfs/dbraw/zinc/16/54/05/171165405.db2.gz BSHMHJKIVNWRTM-UHFFFAOYSA-N 0 0 142.154 0.529 40 0 ACABRN NC(=O)c1ccnn1CC(F)F 306190255 171165522 /nfs/dbraw/zinc/16/55/22/171165522.db2.gz FSVFFTSPXJJTPW-UHFFFAOYSA-N 0 0 175.138 0.247 40 0 ACABRN CC(C)O[C@H](CO)CCO 167461093 171165524 /nfs/dbraw/zinc/16/55/24/171165524.db2.gz PWAMBVGDDJJKDR-ZETCQYMHSA-N 0 0 148.202 0.155 40 0 ACABRN CC(C)O[C@@H](CO)CCO 167460989 171165555 /nfs/dbraw/zinc/16/55/55/171165555.db2.gz PWAMBVGDDJJKDR-SSDOTTSWSA-N 0 0 148.202 0.155 40 0 ACABRN N#[N+]c1nc2nc[nH]c(=O)c2[n-]1 8615384 171165573 /nfs/dbraw/zinc/16/55/73/171165573.db2.gz FPUHXOALOZPZQS-UHFFFAOYSA-O 0 0 163.120 0.131 40 0 ACABRN COC(=O)c1c(C)nc(N)nc1C 40543933 171166630 /nfs/dbraw/zinc/16/66/30/171166630.db2.gz UZXXIYLXXTZTQN-UHFFFAOYSA-N 0 0 181.195 0.462 40 0 ACABRN S=c1[n-][n+]2cccnc2s1 12493616 171167024 /nfs/dbraw/zinc/16/70/24/171167024.db2.gz XQWAJJZQBBXLPX-UHFFFAOYSA-O 0 0 170.242 0.566 40 0 ACABRN O=c1c2c(nc3n1CCS3)CCC2 14608405 171167601 /nfs/dbraw/zinc/16/76/01/171167601.db2.gz QWQLKPWTOOWFSJ-UHFFFAOYSA-N 0 0 194.259 0.838 40 0 ACABRN C[NH+](C)CC(=O)NCc1ccccc1 14218197 171167814 /nfs/dbraw/zinc/16/78/14/171167814.db2.gz OXCIYKRGQKBKTL-UHFFFAOYSA-N 0 0 192.262 0.864 40 0 ACABRN O=C(/C=C\c1ccccc1)NCCO 14451080 171167855 /nfs/dbraw/zinc/16/78/55/171167855.db2.gz OSCTXCOERRNGLW-SREVYHEPSA-N 0 0 191.230 0.808 40 0 ACABRN C/C=C\[C@@H](O)C(=O)OCC 17146710 171167886 /nfs/dbraw/zinc/16/78/86/171167886.db2.gz OOKBAXPMOCTNAM-CWVDAHFDSA-N 0 0 144.170 0.487 40 0 ACABRN C[NH+](C)CC(=O)NC1CCCCC1 14218180 171167890 /nfs/dbraw/zinc/16/78/90/171167890.db2.gz BWFCJWFQFTYIHH-UHFFFAOYSA-N 0 0 184.283 0.997 40 0 ACABRN C[Si](C)(C)COC(N)=O 195770016 171170105 /nfs/dbraw/zinc/17/01/05/171170105.db2.gz RMFZFEIVKKQDDB-UHFFFAOYSA-N 0 0 147.250 0.959 40 0 ACABRN O=c1[nH]nc(CCO)c2ccccc12 196430438 171170817 /nfs/dbraw/zinc/17/08/17/171170817.db2.gz NFEVNQWRVUNGBF-UHFFFAOYSA-N 0 0 190.202 0.458 40 0 ACABRN C[N@@H+]1CCCC[C@H]1COCC(=O)[O-] 20440783 171171359 /nfs/dbraw/zinc/17/13/59/171171359.db2.gz SDRRESHOLYVGFP-QMMMGPOBSA-N 0 0 187.239 0.572 40 0 ACABRN C[N@@H+]1CCCC[C@@H]1COCC(=O)[O-] 20440779 171171457 /nfs/dbraw/zinc/17/14/57/171171457.db2.gz SDRRESHOLYVGFP-MRVPVSSYSA-N 0 0 187.239 0.572 40 0 ACABRN CC[C@@H](C)C(=O)N1CCC[NH2+]CC1 22162392 171171986 /nfs/dbraw/zinc/17/19/86/171171986.db2.gz OTUUVXZGTJVNFC-SECBINFHSA-N 0 0 184.283 0.854 40 0 ACABRN CN(C)c1nc(N)cs1 26444129 171172224 /nfs/dbraw/zinc/17/22/24/171172224.db2.gz YGNAWCMPWLXVSX-UHFFFAOYSA-N 0 0 143.215 0.791 40 0 ACABRN CC[C@@H](C)C(=O)N1CC[NH2+]CC1 22219543 171172567 /nfs/dbraw/zinc/17/25/67/171172567.db2.gz SOBUKBHFURYFHK-MRVPVSSYSA-N 0 0 170.256 0.464 40 0 ACABRN c1c/c(=[NH+]/C2CC2)cn[n-]1 18859075 171174315 /nfs/dbraw/zinc/17/43/15/171174315.db2.gz KJFIXSMKFCIZJS-UHFFFAOYSA-N 0 0 135.170 0.473 40 0 ACABRN COC1=CCC(=O)O1 204195506 171174899 /nfs/dbraw/zinc/17/48/99/171174899.db2.gz IORGJNYAUIEMCT-UHFFFAOYSA-N 0 0 114.100 0.994 40 0 ACABRN O=C([O-])Cc1cc2c(o1)CC[NH2+]C2 214257933 171180048 /nfs/dbraw/zinc/18/00/48/171180048.db2.gz GCUGIWXZEKJPSU-UHFFFAOYSA-N 0 0 181.191 0.552 40 0 ACABRN O=c1cc(C(F)F)[nH]c(=O)[nH]1 217587755 171181343 /nfs/dbraw/zinc/18/13/43/171181343.db2.gz JUGVZFBXORDQBK-UHFFFAOYSA-N 0 0 162.095 0.001 40 0 ACABRN O=c1[nH][nH]c2c1[C@@H]1CCC[C@](O)(C2)C1 217618547 171181378 /nfs/dbraw/zinc/18/13/78/171181378.db2.gz IYSDURCGAGUCMM-LHLIQPBNSA-N 0 0 194.234 0.648 40 0 ACABRN O=C([O-])C(F)(F)[C@@H]1CCC[NH2+]C1 217481208 171181390 /nfs/dbraw/zinc/18/13/90/171181390.db2.gz RNQWONMXDVCHSO-RXMQYKEDSA-N 0 0 179.166 0.706 40 0 ACABRN NC(=O)c1cncc(N)c1Cl 217534311 171181410 /nfs/dbraw/zinc/18/14/10/171181410.db2.gz RBSKRAUNKSDWHR-UHFFFAOYSA-N 0 0 171.587 0.416 40 0 ACABRN COC(=O)[C@@H]1CC[C@@H](C2CC2)NC1=O 217681694 171181420 /nfs/dbraw/zinc/18/14/20/171181420.db2.gz ZBJHKFNRIHGEQZ-SFYZADRCSA-N 0 0 197.234 0.464 40 0 ACABRN COC(=O)[C@@H]1CC[C@H](C2CC2)NC1=O 217681518 171181499 /nfs/dbraw/zinc/18/14/99/171181499.db2.gz ZBJHKFNRIHGEQZ-HTQZYQBOSA-N 0 0 197.234 0.464 40 0 ACABRN COC(=O)[C@H]1CCO[C@H]1C(F)F 217643716 171181507 /nfs/dbraw/zinc/18/15/07/171181507.db2.gz BEGLURATSGTIAO-CRCLSJGQSA-N 0 0 180.150 0.830 40 0 ACABRN COC(=O)[C@H]1CCO[C@@H]1C(F)F 217643534 171181543 /nfs/dbraw/zinc/18/15/43/171181543.db2.gz BEGLURATSGTIAO-WHFBIAKZSA-N 0 0 180.150 0.830 40 0 ACABRN COC(=O)[C@@H]1CCO[C@H]1C(F)F 217643623 171181585 /nfs/dbraw/zinc/18/15/85/171181585.db2.gz BEGLURATSGTIAO-RFZPGFLSSA-N 0 0 180.150 0.830 40 0 ACABRN COC(=O)[C@H]1CC[C@H](C2CC2)NC1=O 217681611 171181636 /nfs/dbraw/zinc/18/16/36/171181636.db2.gz ZBJHKFNRIHGEQZ-JGVFFNPUSA-N 0 0 197.234 0.464 40 0 ACABRN COC(=O)[C@@H]1CCO[C@@H]1C(F)F 217643461 171181665 /nfs/dbraw/zinc/18/16/65/171181665.db2.gz BEGLURATSGTIAO-UHNVWZDZSA-N 0 0 180.150 0.830 40 0 ACABRN NC(=O)c1cncc(F)c1Cl 217534539 171181682 /nfs/dbraw/zinc/18/16/82/171181682.db2.gz LNPAQBUHUSHPMB-UHFFFAOYSA-N 0 0 174.562 0.973 40 0 ACABRN O=C([O-])C(F)(F)[C@H]1CCC[NH2+]C1 217481297 171181737 /nfs/dbraw/zinc/18/17/37/171181737.db2.gz RNQWONMXDVCHSO-YFKPBYRVSA-N 0 0 179.166 0.706 40 0 ACABRN COC(=O)[C@H]1CCc2ncncc2C1 217779691 171181787 /nfs/dbraw/zinc/18/17/87/171181787.db2.gz ZUHBTAQLIFORQE-ZETCQYMHSA-N 0 0 192.218 0.755 40 0 ACABRN COC(=O)[C@H]1CC[C@@H](C2CC2)NC1=O 217681771 171181833 /nfs/dbraw/zinc/18/18/33/171181833.db2.gz ZBJHKFNRIHGEQZ-YUMQZZPRSA-N 0 0 197.234 0.464 40 0 ACABRN O=c1[nH][nH]c2c1[C@H]1CCC[C@@](O)(C2)C1 217618315 171181864 /nfs/dbraw/zinc/18/18/64/171181864.db2.gz IYSDURCGAGUCMM-WKEGUHRASA-N 0 0 194.234 0.648 40 0 ACABRN COC(=O)[C@@H]1CCc2ncncc2C1 217779622 171181944 /nfs/dbraw/zinc/18/19/44/171181944.db2.gz ZUHBTAQLIFORQE-SSDOTTSWSA-N 0 0 192.218 0.755 40 0 ACABRN CN(C)c1nc(CO)c2n1CCCC2 218890627 171182089 /nfs/dbraw/zinc/18/20/89/171182089.db2.gz RIRMVVDTSYAFBD-UHFFFAOYSA-N 0 0 195.266 0.778 40 0 ACABRN COC(=N)C1=NN[C@@H]2C=CC=CN12 218888862 171182102 /nfs/dbraw/zinc/18/21/02/171182102.db2.gz FXVSEMJVMDJEPP-LURJTMIESA-N 0 0 178.195 0.238 40 0 ACABRN CCN1C(=O)CC[C@H]1CCC(N)=O 218287596 171182112 /nfs/dbraw/zinc/18/21/12/171182112.db2.gz RWZMLOLITKETQR-SSDOTTSWSA-N 0 0 184.239 0.263 40 0 ACABRN CCN1C(=O)CC[C@H]1CCC(=O)OC 218286520 171182161 /nfs/dbraw/zinc/18/21/61/171182161.db2.gz GWAVQATZQUTTQR-QMMMGPOBSA-N 0 0 199.250 0.951 40 0 ACABRN CCN1C(=O)CC[C@@H]1CCC(=O)OC 218286473 171182317 /nfs/dbraw/zinc/18/23/17/171182317.db2.gz GWAVQATZQUTTQR-MRVPVSSYSA-N 0 0 199.250 0.951 40 0 ACABRN CN(C)c1nc(CO)c2ccccn12 218890184 171182371 /nfs/dbraw/zinc/18/23/71/171182371.db2.gz YYSSKHPERBKIBJ-UHFFFAOYSA-N 0 0 191.234 0.893 40 0 ACABRN COC(=N)C1=NN[C@H]2C=CC=CN12 218888933 171182427 /nfs/dbraw/zinc/18/24/27/171182427.db2.gz FXVSEMJVMDJEPP-ZCFIWIBFSA-N 0 0 178.195 0.238 40 0 ACABRN CCN1C(=O)CC[C@@H]1CCC(N)=O 218287528 171182486 /nfs/dbraw/zinc/18/24/86/171182486.db2.gz RWZMLOLITKETQR-ZETCQYMHSA-N 0 0 184.239 0.263 40 0 ACABRN Nc1ccc(N)c(-n2cnnc2)c1 218716762 171182534 /nfs/dbraw/zinc/18/25/34/171182534.db2.gz URRQRWCQNNGQIP-UHFFFAOYSA-N 0 0 175.195 0.432 40 0 ACABRN CCCc1nnc(CO)o1 223764985 171182777 /nfs/dbraw/zinc/18/27/77/171182777.db2.gz LFZKNGXQYMZPGL-UHFFFAOYSA-N 0 0 142.158 0.514 40 0 ACABRN S=C1NNC(c2ccccc2)NN1 26507596 171182887 /nfs/dbraw/zinc/18/28/87/171182887.db2.gz WDJUUSNTJLWIDW-UHFFFAOYSA-N 0 0 194.263 0.583 40 0 ACABRN c1cncc(CN2CCOCC2)c1 31319293 171183478 /nfs/dbraw/zinc/18/34/78/171183478.db2.gz FQCOLPHEJORHTE-UHFFFAOYSA-N 0 0 178.235 0.914 40 0 ACABRN CC(=O)OC/C=C/CN1CCOCC1 31947083 171183504 /nfs/dbraw/zinc/18/35/04/171183504.db2.gz DTCLHOGJXBEUAG-NSCUHMNNSA-N 0 0 199.250 0.438 40 0 ACABRN CC(=O)OC/C=C\CN1CCOCC1 31947081 171183747 /nfs/dbraw/zinc/18/37/47/171183747.db2.gz DTCLHOGJXBEUAG-IHWYPQMZSA-N 0 0 199.250 0.438 40 0 ACABRN CCOC(=O)Cc1cccnc1N 31670163 171183946 /nfs/dbraw/zinc/18/39/46/171183946.db2.gz MTDPORXYJPWNQZ-UHFFFAOYSA-N 0 0 180.207 0.769 40 0 ACABRN O=Cc1cccn1-n1cnnc1 225153994 171183978 /nfs/dbraw/zinc/18/39/78/171183978.db2.gz AYGOXJGIZOFCTM-UHFFFAOYSA-N 0 0 162.152 0.204 40 0 ACABRN CC(=O)CSc1nccc(=O)[nH]1 32191293 171184501 /nfs/dbraw/zinc/18/45/01/171184501.db2.gz RMXCAFQUMVZKDD-UHFFFAOYSA-N 0 0 184.220 0.451 40 0 ACABRN O=Cc1ccc(C(=O)NCCO)cc1 59684143 171185103 /nfs/dbraw/zinc/18/51/03/171185103.db2.gz HCDVMSPQYBPRJD-UHFFFAOYSA-N 0 0 193.202 0.221 40 0 ACABRN CN(C)[C@@H](C(N)=O)c1ccccc1 58491944 171185207 /nfs/dbraw/zinc/18/52/07/171185207.db2.gz ZKOHREWPLJVEKY-SECBINFHSA-N 0 0 178.235 0.775 40 0 ACABRN COc1ccc2c(=O)[nH]ccc2n1 95763471 171185863 /nfs/dbraw/zinc/18/58/63/171185863.db2.gz MPLJWVKJXJLRAO-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN Cn1nccc1C(=O)N1CCCC1 13655888 171186076 /nfs/dbraw/zinc/18/60/76/171186076.db2.gz LARSAWNACGXSLD-UHFFFAOYSA-N 0 0 179.223 0.656 40 0 ACABRN COC(=O)c1c(C)nn(C)c1F 238853045 171186388 /nfs/dbraw/zinc/18/63/88/171186388.db2.gz ICFQMELSCIWNGW-UHFFFAOYSA-N 0 0 172.159 0.654 40 0 ACABRN NC(=O)c1cc(Cl)c2n[nH]nc2c1 73633867 171186404 /nfs/dbraw/zinc/18/64/04/171186404.db2.gz PMVMOMCNMOJACD-UHFFFAOYSA-N 0 0 196.597 0.710 40 0 ACABRN O=C([O-])[C@@]12CC[C@@H]1C[NH2+]C2 238854987 171186652 /nfs/dbraw/zinc/18/66/52/171186652.db2.gz QAEZUUMPFWMZRI-IYSWYEEDSA-N 0 0 141.170 0.071 40 0 in-vitro ACABRN O=C([O-])[C@]12CC[C@@H]1C[NH2+]C2 238854988 171186705 /nfs/dbraw/zinc/18/67/05/171186705.db2.gz QAEZUUMPFWMZRI-VDTYLAMSSA-N 0 0 141.170 0.071 40 0 in-vitro ACABRN O=C([O-])[C@@]12CC[C@H]1C[NH2+]C2 238854985 171186836 /nfs/dbraw/zinc/18/68/36/171186836.db2.gz QAEZUUMPFWMZRI-CAHLUQPWSA-N 0 0 141.170 0.071 40 0 in-vitro ACABRN Nc1c(C=O)cnn1CC(F)F 242648743 171187278 /nfs/dbraw/zinc/18/72/78/171187278.db2.gz RFRXAPWZIIHRHU-UHFFFAOYSA-N 0 0 175.138 0.543 40 0 ACABRN [O-][n+]1cccc2c1C[C@@H]1CCO[C@@H]1O2 242581680 171187282 /nfs/dbraw/zinc/18/72/82/171187282.db2.gz OBKIUZJHQMACRQ-OIBJUYFYSA-N 0 0 193.202 0.618 40 0 ACABRN [O-][n+]1cccc2c1C[C@@H]1CCO[C@H]1O2 242581683 171187349 /nfs/dbraw/zinc/18/73/49/171187349.db2.gz OBKIUZJHQMACRQ-XVKPBYJWSA-N 0 0 193.202 0.618 40 0 ACABRN Nc1c(C=O)cnn1CC(F)(F)F 242548885 171187435 /nfs/dbraw/zinc/18/74/35/171187435.db2.gz LYUVTPUZPQORIC-UHFFFAOYSA-N 0 0 193.128 0.840 40 0 ACABRN [O-][n+]1cccc2c1C[C@H]1CCO[C@@H]1O2 242581678 171187472 /nfs/dbraw/zinc/18/74/72/171187472.db2.gz OBKIUZJHQMACRQ-GMSGAONNSA-N 0 0 193.202 0.618 40 0 ACABRN [O-][n+]1cccc2c1C[C@H]1CCO[C@H]1O2 242581681 171187520 /nfs/dbraw/zinc/18/75/20/171187520.db2.gz OBKIUZJHQMACRQ-XCBNKYQSSA-N 0 0 193.202 0.618 40 0 ACABRN CN1CCC=CC1=O 84324750 171188677 /nfs/dbraw/zinc/18/86/77/171188677.db2.gz HZNHVKIJLRXCOQ-UHFFFAOYSA-N 0 0 111.144 0.405 40 0 ACABRN C1C[NH2+]C2(COC1)CSC2 306145869 171190757 /nfs/dbraw/zinc/19/07/57/171190757.db2.gz UENCMJSIOZLAOI-UHFFFAOYSA-N 0 0 159.254 0.482 40 0 ACABRN O=S1(=O)CCNC2(CCCC2)C1 306145377 171190866 /nfs/dbraw/zinc/19/08/66/171190866.db2.gz CUOJAHSYIOQVPV-UHFFFAOYSA-N 0 0 189.280 0.317 40 0 ACABRN COC(=O)[C@H]1CC[C@H](C(F)(F)F)N1 215490756 171192324 /nfs/dbraw/zinc/19/23/24/171192324.db2.gz OWASQPWJUSXWDO-RFZPGFLSSA-N 0 0 197.156 0.842 40 0 ACABRN COC(=O)[C@H]1CC[C@@H](C(F)(F)F)N1 215490852 171192477 /nfs/dbraw/zinc/19/24/77/171192477.db2.gz OWASQPWJUSXWDO-UHNVWZDZSA-N 0 0 197.156 0.842 40 0 ACABRN COC(=O)[C@@H]1CC[C@@H](C(F)(F)F)N1 215490804 171192499 /nfs/dbraw/zinc/19/24/99/171192499.db2.gz OWASQPWJUSXWDO-WHFBIAKZSA-N 0 0 197.156 0.842 40 0 ACABRN On1cc(Br)cn1 36404221 171192944 /nfs/dbraw/zinc/19/29/44/171192944.db2.gz DEYOPKJFCGBDHY-UHFFFAOYSA-N 0 0 162.974 0.883 40 0 ACABRN c1ccc(C2=NNCC2)nc1 77291962 171196322 /nfs/dbraw/zinc/19/63/22/171196322.db2.gz LOAAGDVVIHEJQR-UHFFFAOYSA-N 0 0 147.181 0.779 40 0 in-vitro ACABRN COC1=CC(=O)NCCC1 59360192 171196820 /nfs/dbraw/zinc/19/68/20/171196820.db2.gz YEALVHNCGQJEED-UHFFFAOYSA-N 0 0 141.170 0.427 40 0 ACABRN OCCCOCCCOCCCO 2545303 171197056 /nfs/dbraw/zinc/19/70/56/171197056.db2.gz SZXVPIADNSVGTK-UHFFFAOYSA-N 0 0 192.255 0.175 40 0 ACABRN CC(C)O[C@@H]1CCS(=O)(=O)C1 5189110 171197584 /nfs/dbraw/zinc/19/75/84/171197584.db2.gz YXPMOSSOTPVGRF-SSDOTTSWSA-N 0 0 178.253 0.599 40 0 ACABRN NC(=O)c1ccc(F)s1 95098498 171197632 /nfs/dbraw/zinc/19/76/32/171197632.db2.gz WDRGKUSGTRSWCD-UHFFFAOYSA-N 0 0 145.158 0.986 40 0 ACABRN OCCCSc1nc(Cl)n[nH]1 95116242 171197886 /nfs/dbraw/zinc/19/78/86/171197886.db2.gz PWXRRUBZNGEUEK-UHFFFAOYSA-N 0 0 193.659 0.933 40 0 ACABRN CC(C)O[C@H]1CCS(=O)(=O)C1 4934134 171197968 /nfs/dbraw/zinc/19/79/68/171197968.db2.gz YXPMOSSOTPVGRF-ZETCQYMHSA-N 0 0 178.253 0.599 40 0 ACABRN C[Si](C)(C)Cn1ccc(=O)[nH]c1=O 195759168 171199727 /nfs/dbraw/zinc/19/97/27/171199727.db2.gz IELWKRIOEGFSAI-UHFFFAOYSA-N 0 0 198.298 0.414 40 0 ACABRN C[Si](=O)c1ccccc1 195770897 171200309 /nfs/dbraw/zinc/20/03/09/171200309.db2.gz IXKNJYSAWNJQQY-UHFFFAOYSA-N 0 0 136.226 0.945 40 0 ACABRN CC/C=C/CN1C(=O)N[C@H](C)C1=O 335308646 171201612 /nfs/dbraw/zinc/20/16/12/171201612.db2.gz OPCAKTKJMYBRGL-SMMXGFFBSA-N 0 0 182.223 0.893 40 0 ACABRN CC/C=C/CN1C(=O)N[C@@H](C)C1=O 335308645 171201797 /nfs/dbraw/zinc/20/17/97/171201797.db2.gz OPCAKTKJMYBRGL-KPJROHGDSA-N 0 0 182.223 0.893 40 0 ACABRN O=c1ccc2c(O)[nH][nH]c-2c1 14985831 171202317 /nfs/dbraw/zinc/20/23/17/171202317.db2.gz UDSSAQIYPDEPMM-UHFFFAOYSA-N 0 0 150.137 0.562 40 0 in-vitro ACABRN CNc1ccc(C(=O)OC)cn1 34579929 171203920 /nfs/dbraw/zinc/20/39/20/171203920.db2.gz VKMCHHXESAHQBM-UHFFFAOYSA-N 0 0 166.180 0.910 40 0 ACABRN CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 580944 171206798 /nfs/dbraw/zinc/20/67/98/171206798.db2.gz BTIJJZBDTRBBBF-UHFFFAOYSA-N 0 0 191.190 0.815 40 0 ACABRN [O-][n+]1onc(-c2ccccc2)c1CO 1651324 171207570 /nfs/dbraw/zinc/20/75/70/171207570.db2.gz HSQJNPRERPSLPB-UHFFFAOYSA-N 0 0 192.174 0.467 40 0 ACABRN C/C=C/CCO 1845733 171208825 /nfs/dbraw/zinc/20/88/25/171208825.db2.gz FSUXYWPILZJGCC-NSCUHMNNSA-N 0 0 86.134 0.945 40 0 ACABRN OC1(Cn2cccn2)CCC1 336553059 171210976 /nfs/dbraw/zinc/21/09/76/171210976.db2.gz WGMNVCRRJYNAIF-UHFFFAOYSA-N 0 0 152.197 0.798 40 0 ACABRN OC1(Cn2ccnc2)CCC1 336552994 171210993 /nfs/dbraw/zinc/21/09/93/171210993.db2.gz AUKYZFJEBLCBFD-UHFFFAOYSA-N 0 0 152.197 0.798 40 0 ACABRN O=C1NC(=O)[C@H]2CCC=C[C@H]12 100025184 171211258 /nfs/dbraw/zinc/21/12/58/171211258.db2.gz SPAMRUYRVYMHPV-WDSKDSINSA-N 0 0 151.165 0.225 40 0 ACABRN O=C1NC(=O)[C@@H]2CCC=C[C@@H]12 100025178 171211383 /nfs/dbraw/zinc/21/13/83/171211383.db2.gz SPAMRUYRVYMHPV-PHDIDXHHSA-N 0 0 151.165 0.225 40 0 ACABRN O=C1NC(=O)[C@@H]2CCC=C[C@H]12 34515467 171212802 /nfs/dbraw/zinc/21/28/02/171212802.db2.gz SPAMRUYRVYMHPV-NTSWFWBYSA-N 0 0 151.165 0.225 40 0 ACABRN Cc1ccnc(N(C)N)c1F 199543247 171213124 /nfs/dbraw/zinc/21/31/24/171213124.db2.gz VNAPUEQNCSZWSA-UHFFFAOYSA-N 0 0 155.176 0.839 40 0 ACABRN O=C1CC(=O)C2CC1C2 168478928 171213193 /nfs/dbraw/zinc/21/31/93/171213193.db2.gz HMDIFMSHKYETRG-UHFFFAOYSA-N 0 0 124.139 0.555 40 0 ACABRN OC[C@H]1CS1 116082005 171213238 /nfs/dbraw/zinc/21/32/38/171213238.db2.gz RFTGJEJQDSTVSI-VKHMYHEASA-N 0 0 90.147 0.094 40 0 ACABRN OC[C@@H]1CS1 116082003 171213323 /nfs/dbraw/zinc/21/33/23/171213323.db2.gz RFTGJEJQDSTVSI-GSVOUGTGSA-N 0 0 90.147 0.094 40 0 ACABRN C/C=C(/C)CO 2037669 171213376 /nfs/dbraw/zinc/21/33/76/171213376.db2.gz NEJDKFPXHQRVMV-HYXAFXHYSA-N 0 0 86.134 0.945 40 0 ACABRN CO[C@@H](C)COC[C@@H](C)O 2019640 171213393 /nfs/dbraw/zinc/21/33/93/171213393.db2.gz FOLPKOWCPVGUCA-RQJHMYQMSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN CC1(C)O[C@@H]2C(=O)OC[C@H]2O1 154925 171213400 /nfs/dbraw/zinc/21/34/00/171213400.db2.gz WHPSMBYLYRPVGU-UHNVWZDZSA-N 0 0 158.153 0.063 40 0 ACABRN CC(=O)Nc1cc(N)cc(N)c1 39366771 171078547 /nfs/dbraw/zinc/07/85/47/171078547.db2.gz RRGZEHUZPQPARM-UHFFFAOYSA-N 0 0 165.196 0.809 40 0 ACABRN CC1(C)OC(=O)C(F)(F)C(=O)O1 39326166 171078661 /nfs/dbraw/zinc/07/86/61/171078661.db2.gz LOCAYNGHRZTWIG-UHFFFAOYSA-N 0 0 180.106 0.458 40 0 ACABRN Nc1c(=O)ccn2ccccc12 367610588 171214871 /nfs/dbraw/zinc/21/48/71/171214871.db2.gz MRPJDUAUPHDSDN-UHFFFAOYSA-N 0 0 160.176 0.882 40 0 ACABRN C[C@@H]1CCOC(=O)C1 4769345 171214914 /nfs/dbraw/zinc/21/49/14/171214914.db2.gz YHTLGFCVBKENTE-RXMQYKEDSA-N 0 0 114.144 0.960 40 0 ACABRN CCC1(C(C)C)C(=O)NC(=O)NC1=O 5651592 171214955 /nfs/dbraw/zinc/21/49/55/171214955.db2.gz HHLXJTDUHFBYAU-UHFFFAOYSA-N 0 0 198.222 0.405 40 0 in-man ACABRN C[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 1733832 171214961 /nfs/dbraw/zinc/21/49/61/171214961.db2.gz YNSYWEFVEIFJPZ-WHFBIAKZSA-N 0 0 129.159 0.212 40 0 in-vitro ACABRN C/C=C(/C)C(N)=O 1763171 171214968 /nfs/dbraw/zinc/21/49/68/171214968.db2.gz KFTHUBZIEMOORC-ARJAWSKDSA-N 0 0 99.133 0.438 40 0 ACABRN O=c1nc2nccnc2c[nH]1 26459879 171215961 /nfs/dbraw/zinc/21/59/61/171215961.db2.gz VWXIHLCLIOQWRA-UHFFFAOYSA-N 0 0 148.125 0.125 40 0 ACABRN Nc1ccc(N)c2cnncc12 28881789 171217169 /nfs/dbraw/zinc/21/71/69/171217169.db2.gz KPIVUFBRSUKPFI-UHFFFAOYSA-N 0 0 160.180 0.794 40 0 ACABRN O=c1[nH]c(Cl)nc2ncccc12 40448324 171217417 /nfs/dbraw/zinc/21/74/17/171217417.db2.gz DVTKOFMIBKSVCJ-UHFFFAOYSA-N 0 0 181.582 0.972 40 0 ACABRN O=C([O-])c1ccc2c(n1)CC[NH2+]C2 40433810 171217574 /nfs/dbraw/zinc/21/75/74/171217574.db2.gz ZRKPKRAJCNHPHO-UHFFFAOYSA-N 0 0 178.191 0.426 40 0 in-vitro ACABRN S=c1ccc(-n2ccnc2)n[nH]1 40163945 171217591 /nfs/dbraw/zinc/21/75/91/171217591.db2.gz MXKBUXIHKKSBDP-UHFFFAOYSA-N 0 0 178.220 0.951 40 0 ACABRN NC(=O)c1ccc2cccc(N)c2n1 45954303 171218216 /nfs/dbraw/zinc/21/82/16/171218216.db2.gz ZJCFXKIDPHPZNA-UHFFFAOYSA-N 0 0 187.202 0.916 40 0 ACABRN NC(=O)c1ccnc(OCC2CC2)c1 253400249 171219521 /nfs/dbraw/zinc/21/95/21/171219521.db2.gz KXHKXQPTHMGDPQ-UHFFFAOYSA-N 0 0 192.218 0.969 40 0 ACABRN [O-][n+]1cc2ccccc2cn1 5740159 171221760 /nfs/dbraw/zinc/22/17/60/171221760.db2.gz PRBHEDKMKAOBBP-UHFFFAOYSA-N 0 0 146.149 0.868 40 0 ACABRN [O-][n+]1cccc2ncccc21 13213211 171222346 /nfs/dbraw/zinc/22/23/46/171222346.db2.gz AYLMBHYYHDDFAT-UHFFFAOYSA-N 0 0 146.149 0.868 40 0 ACABRN O=C1O[C@H](O)c2cc(F)ccc21 82703141 171222611 /nfs/dbraw/zinc/22/26/11/171222611.db2.gz VXQQEZONSJDNGR-QMMMGPOBSA-N 0 0 168.123 0.987 40 0 ACABRN O=[P@@H]([O-])CC1=CC[NH2+]CC1 82058284 171222628 /nfs/dbraw/zinc/22/26/28/171222628.db2.gz TXSKAOWQHOJPTQ-UHFFFAOYSA-N 0 0 161.141 0.373 40 0 ACABRN O=C1O[C@@H](O)c2cc(F)ccc21 82703140 171222690 /nfs/dbraw/zinc/22/26/90/171222690.db2.gz VXQQEZONSJDNGR-MRVPVSSYSA-N 0 0 168.123 0.987 40 0 ACABRN COC(=O)[C@@H]1CCC[S@@]1=O 85399344 171222952 /nfs/dbraw/zinc/22/29/52/171222952.db2.gz MGHLOBWXAMHQQH-XUOSJQGZSA-N 0 0 162.210 0.071 40 0 ACABRN COC(=O)[C@H]1CCC[S@@]1=O 85399346 171223077 /nfs/dbraw/zinc/22/30/77/171223077.db2.gz MGHLOBWXAMHQQH-GPXNAGAYSA-N 0 0 162.210 0.071 40 0 ACABRN COC(=O)[C@@H]1CCC[S@]1=O 85399349 171223121 /nfs/dbraw/zinc/22/31/21/171223121.db2.gz MGHLOBWXAMHQQH-RRAGMBSWSA-N 0 0 162.210 0.071 40 0 ACABRN COC(=O)[C@H]1CCC[S@]1=O 85399353 171223340 /nfs/dbraw/zinc/22/33/40/171223340.db2.gz MGHLOBWXAMHQQH-FWOIEVBISA-N 0 0 162.210 0.071 40 0 ACABRN S=C1NCN=C2N=CN=C12 85343501 171223360 /nfs/dbraw/zinc/22/33/60/171223360.db2.gz CUZDKDJIGVUXCI-UHFFFAOYSA-N 0 0 152.182 0.167 40 0 ACABRN O=C1O[C@@H](F)[C@H](F)O1 34278501 171226330 /nfs/dbraw/zinc/22/63/30/171226330.db2.gz DSMUTQTWFHVVGQ-JCYAYHJZSA-N 0 0 124.042 0.744 40 0 in-vitro ACABRN COc1ccccc1CCNN 19168132 171213660 /nfs/dbraw/zinc/21/36/60/171213660.db2.gz SVQDAZZAJHNZML-UHFFFAOYSA-N 0 0 166.224 0.701 40 0 ACABRN CO[C@@H](C)COC[C@H](C)O 2019639 171213662 /nfs/dbraw/zinc/21/36/62/171213662.db2.gz FOLPKOWCPVGUCA-BQBZGAKWSA-N 0 0 148.202 0.419 40 0 in-vitro ACABRN NNc1cc(=O)cc[nH]1 162527015 344209571 /nfs/dbraw/zinc/20/95/71/344209571.db2.gz PTIMJNRNBLQZKE-UHFFFAOYSA-N 0 0 125.131 0.073 40 0 ACABRN CC(C)c1c(N)n[nH]c1N 167919283 344317215 /nfs/dbraw/zinc/31/72/15/344317215.db2.gz BJXUZGXTSPZPGA-UHFFFAOYSA-N 0 0 140.190 0.698 40 0 ACABRN C[C@H]1CCCC[C@H]1NC(=O)C(N)=O 170314657 344354211 /nfs/dbraw/zinc/35/42/11/344354211.db2.gz XNUXJNOUJDNCQZ-NKWVEPMBSA-N 0 0 184.239 0.167 40 0 ACABRN O=c1occ(Br)o1 196659580 344358413 /nfs/dbraw/zinc/35/84/13/344358413.db2.gz UUCOBUVUSYHNAX-UHFFFAOYSA-N 0 0 164.942 0.995 40 0 ACABRN Cc1cc([C@@H]2CNC(=O)C2)ncc1N 199780949 344361938 /nfs/dbraw/zinc/36/19/38/344361938.db2.gz SDTBLDTYYSYPKF-ZETCQYMHSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1ccc(F)c(N(C)N)n1 199543336 344361117 /nfs/dbraw/zinc/36/11/17/344361117.db2.gz LBDBDMHALAVPPO-UHFFFAOYSA-N 0 0 155.176 0.839 40 0 ACABRN O=C1C=N[C@@H]2CCCC[C@H]2N1 207421643 344376173 /nfs/dbraw/zinc/37/61/73/344376173.db2.gz LHRGOVPAWZDMDA-RNFRBKRXSA-N 0 0 152.197 0.498 40 0 ACABRN C[Si]1(C)C[NH2+][C@@H](C(=O)[O-])C1 210182748 344377046 /nfs/dbraw/zinc/37/70/46/344377046.db2.gz YEFNTQMXMYMTTQ-RXMQYKEDSA-N 0 0 159.261 0.290 40 0 ACABRN C[C@H]1COc2c(C=O)cnn2C1 212239680 344380014 /nfs/dbraw/zinc/38/00/14/344380014.db2.gz NZKLSKMPDHHGDG-ZCFIWIBFSA-N 0 0 166.180 0.724 40 0 ACABRN COC(=O)[C@H]1CCc2cnoc2C1 215344444 344388815 /nfs/dbraw/zinc/38/88/15/344388815.db2.gz VRXFBMGUBPVYLY-LURJTMIESA-N 0 0 181.191 0.953 40 0 ACABRN C[C@H]1C[C@@](C)(CO)CC1=O 217889690 344408129 /nfs/dbraw/zinc/40/81/29/344408129.db2.gz ZZGFLLWTXPLCPW-POYBYMJQSA-N 0 0 142.198 0.984 40 0 ACABRN CC[C@@]1(C(=O)[O-])CC[C@@H]([NH3+])C1 217903543 344408139 /nfs/dbraw/zinc/40/81/39/344408139.db2.gz BCFBBBKNSCXNBT-HTRCEHHLSA-N 0 0 157.213 0.979 40 0 ACABRN Cc1nn(CCCCO)cc1N 217692907 344405227 /nfs/dbraw/zinc/40/52/27/344405227.db2.gz CRUJDXUWAAKQIH-UHFFFAOYSA-N 0 0 169.228 0.546 40 0 ACABRN Cc1ncc(C[NH2+][C@@H](C)C(=O)[O-])cn1 218750056 344415715 /nfs/dbraw/zinc/41/57/15/344415715.db2.gz VMWAJWVCAFVBQA-LURJTMIESA-N 0 0 195.222 0.348 40 0 ACABRN CCc1ncc(C[NH2+]CC(=O)[O-])cn1 218749522 344415734 /nfs/dbraw/zinc/41/57/34/344415734.db2.gz FULFWEKBEHSHGW-UHFFFAOYSA-N 0 0 195.222 0.213 40 0 ACABRN CCn1ncc2c1CC[C@H](O)C2 219395960 344423489 /nfs/dbraw/zinc/42/34/89/344423489.db2.gz OBWBDSBXVWIWNA-QMMMGPOBSA-N 0 0 166.224 0.753 40 0 ACABRN CCn1ncc2c1CC[C@@H](O)C2 219395881 344423689 /nfs/dbraw/zinc/42/36/89/344423689.db2.gz OBWBDSBXVWIWNA-MRVPVSSYSA-N 0 0 166.224 0.753 40 0 ACABRN CNc1cncnc1N(C)C 221134516 344438227 /nfs/dbraw/zinc/43/82/27/344438227.db2.gz VBTHPZKFFAOFFK-UHFFFAOYSA-N 0 0 152.201 0.584 40 0 ACABRN Cc1cncc(N2CC[C@H](O)C2)n1 225221256 344478718 /nfs/dbraw/zinc/47/87/18/344478718.db2.gz NLXLOOWOKKKSSL-QMMMGPOBSA-N 0 0 179.223 0.356 40 0 ACABRN COC(=O)Cc1cc(C)nnc1C 225756355 344485724 /nfs/dbraw/zinc/48/57/24/344485724.db2.gz VPFCZRLYCLCFLC-UHFFFAOYSA-N 0 0 180.207 0.809 40 0 ACABRN C[C@@]12C[C@@H](C[C@@H](O)C1)C(=O)N2 225797473 344487516 /nfs/dbraw/zinc/48/75/16/344487516.db2.gz NSKNRBKEAHNQAJ-ATRFCDNQSA-N 0 0 155.197 0.036 40 0 ACABRN C[C@]12CC(=O)C[C@H](C1)C(=O)N2 225797733 344487527 /nfs/dbraw/zinc/48/75/27/344487527.db2.gz WPINBECUUSCHDY-SVGQVSJJSA-N 0 0 153.181 0.244 40 0 ACABRN CC(=O)N1C[C@@H]2C[C@H]1CC[C@@H]2O 225797339 344487560 /nfs/dbraw/zinc/48/75/60/344487560.db2.gz LBGXVTSSIXTWTH-YIZRAAEISA-N 0 0 169.224 0.378 40 0 ACABRN CN(C)C(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 225504613 344482144 /nfs/dbraw/zinc/48/21/44/344482144.db2.gz LABKFAMZIOXOAP-XLPZGREQSA-N 0 0 181.235 0.690 40 0 ACABRN [NH3+][C@@H]1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2 225505198 344482599 /nfs/dbraw/zinc/48/25/99/344482599.db2.gz FDKRNUDLJGQKFB-XZBKPIIZSA-N 0 0 155.197 0.444 40 0 ACABRN Cc1cccc(CNC(=O)C(N)=O)c1 226308303 344498590 /nfs/dbraw/zinc/49/85/90/344498590.db2.gz CAIGBCJFLMNQGR-UHFFFAOYSA-N 0 0 192.218 0.097 40 0 ACABRN Nc1cc(-c2cncnc2)no1 229807841 344616515 /nfs/dbraw/zinc/61/65/15/344616515.db2.gz SUBNRFUFDGILPX-UHFFFAOYSA-N 0 0 162.152 0.714 40 0 ACABRN O=C1NCC[C@H]2C=CC([N+](=O)[O-])=C[C@@H]12 230477769 344636491 /nfs/dbraw/zinc/63/64/91/344636491.db2.gz DMTMLBCHALXLBD-HTRCEHHLSA-N 0 0 194.190 0.469 40 0 ACABRN O=C1NCC[C@@H]2C=CC([N+](=O)[O-])=C[C@H]12 230477805 344636519 /nfs/dbraw/zinc/63/65/19/344636519.db2.gz DMTMLBCHALXLBD-XPUUQOCRSA-N 0 0 194.190 0.469 40 0 ACABRN O=C1NCC[C@@H]2C=CC([N+](=O)[O-])=C[C@@H]12 230477848 344636525 /nfs/dbraw/zinc/63/65/25/344636525.db2.gz DMTMLBCHALXLBD-POYBYMJQSA-N 0 0 194.190 0.469 40 0 ACABRN COC(=O)[C@H]1C(=O)CCO[C@@H]1C 231190567 344649584 /nfs/dbraw/zinc/64/95/84/344649584.db2.gz IBIYLCSKIMLZCD-IYSWYEEDSA-N 0 0 172.180 0.154 40 0 ACABRN COC(=O)[C@H]1C(=O)CCO[C@H]1C 231190580 344649599 /nfs/dbraw/zinc/64/95/99/344649599.db2.gz IBIYLCSKIMLZCD-CAHLUQPWSA-N 0 0 172.180 0.154 40 0 ACABRN Oc1cccc2c1C[C@H](O)[C@H](O)C2 32201457 190610530 /nfs/dbraw/zinc/61/05/30/190610530.db2.gz AUKZSCHMOAPNEN-ZJUUUORDSA-N 0 0 180.203 0.213 40 0 ACABRN C[C@H](NC(=O)C(N)=O)c1ccccc1 59391861 190610824 /nfs/dbraw/zinc/61/08/24/190610824.db2.gz GONPQKPUEZNGNG-ZETCQYMHSA-N 0 0 192.218 0.349 40 0 ACABRN CCCCNC(=O)c1cc(N)nn1C 72338227 190610972 /nfs/dbraw/zinc/61/09/72/190610972.db2.gz WOYFCXMPZIYYEN-UHFFFAOYSA-N 0 0 196.254 0.532 40 0 ACABRN O=C([O-])[C@H]1[C@@H]2CC[C@H]1C[NH2+]C2 100638569 190611963 /nfs/dbraw/zinc/61/19/63/190611963.db2.gz JRALIEYOLZNWNV-ZMONIFLSSA-N 0 0 155.197 0.317 40 0 ACABRN O=C([O-])[C@@H]1[C@@H]2CCC[C@H]1C[NH2+]C2 100638572 190611975 /nfs/dbraw/zinc/61/19/75/190611975.db2.gz VLRYOFORWCUUGY-RNLVFQAGSA-N 0 0 169.224 0.707 40 0 ACABRN O=c1c2ccccc2[n-]c[n+]1O 101114768 190612525 /nfs/dbraw/zinc/61/25/25/190612525.db2.gz NUHDTRSXARZPHK-UHFFFAOYSA-N 0 0 162.148 0.574 40 0 ACABRN Cc1cc2cnc(C[NH3+])nc2[nH]1 238514847 344810167 /nfs/dbraw/zinc/81/01/67/344810167.db2.gz LBXYYIMFBXGCDE-UHFFFAOYSA-N 0 0 162.196 0.725 40 0 ACABRN Nc1nc2cc(F)ccn2n1 238608765 344815719 /nfs/dbraw/zinc/81/57/19/344815719.db2.gz RDARJSNGROMZAO-UHFFFAOYSA-N 0 0 152.132 0.451 40 0 ACABRN OC1CC2(C1)CC(O)C2 238643745 344816694 /nfs/dbraw/zinc/81/66/94/344816694.db2.gz GUPPBIZDTBVHEI-UHFFFAOYSA-N 0 0 128.171 0.282 40 0 ACABRN O=c1[nH]cc(-c2cccnc2)[nH]1 238633875 344816708 /nfs/dbraw/zinc/81/67/08/344816708.db2.gz RJBGXPFSHQEGSC-UHFFFAOYSA-N 0 0 161.164 0.765 40 0 ACABRN OC[C@@H]1C[C@H]1[C@H]1CCOC1 250833125 344841935 /nfs/dbraw/zinc/84/19/35/344841935.db2.gz JUDJYAKENOLQAP-FXQIFTODSA-N 0 0 142.198 0.651 40 0 ACABRN OC[C@@H]1C[C@@H]1[C@H]1CCOC1 250833123 344841960 /nfs/dbraw/zinc/84/19/60/344841960.db2.gz JUDJYAKENOLQAP-BIIVOSGPSA-N 0 0 142.198 0.651 40 0 ACABRN CCNc1cncc2cn[nH]c(=O)c12 252490087 344899864 /nfs/dbraw/zinc/89/98/64/344899864.db2.gz KIVKOWPIXZPGRP-UHFFFAOYSA-N 0 0 190.206 0.750 40 0 ACABRN COC(=O)[C@@]1(NC(C)=O)CC1(C)C 256049612 344937206 /nfs/dbraw/zinc/93/72/06/344937206.db2.gz AQQGUGPXWDWPBA-VIFPVBQESA-N 0 0 185.223 0.464 40 0 ACABRN CCOC(=O)[C@H]1CC2(CC2)CN1 256050887 344937650 /nfs/dbraw/zinc/93/76/50/344937650.db2.gz GWUNCPVCIYBRIV-SSDOTTSWSA-N 0 0 169.224 0.692 40 0 ACABRN CC[C@]1(C)CC1(CO)CO 256050435 344937654 /nfs/dbraw/zinc/93/76/54/344937654.db2.gz FABGWQMSQVAMNG-SSDOTTSWSA-N 0 0 144.214 0.777 40 0 ACABRN CCOC(=O)[C@]1(C(N)=O)C[C@@]1(C)CC 256051649 344938051 /nfs/dbraw/zinc/93/80/51/344938051.db2.gz KAPLRLOFKOGGDD-NXEZZACHSA-N 0 0 199.250 0.841 40 0 ACABRN Cc1cn2c(C(N)=O)cnc2s1 256051269 344938052 /nfs/dbraw/zinc/93/80/52/344938052.db2.gz ILYJGUJBPUYUSA-UHFFFAOYSA-N 0 0 181.220 0.803 40 0 ACABRN CC[C@]1(C)C[C@]12NC(=O)NC2=O 256051588 344938053 /nfs/dbraw/zinc/93/80/53/344938053.db2.gz JTULRJNSOWQMND-HTQZYQBOSA-N 0 0 168.196 0.385 40 0 ACABRN CC[C@@]1(C)C[C@@]1(N)C(=O)OC 256051232 344938056 /nfs/dbraw/zinc/93/80/56/344938056.db2.gz IIGPNXATCIXAKG-JGVFFNPUSA-N 0 0 157.213 0.677 40 0 ACABRN CC[C@]1(C)C[C@@]1(N)C(=O)OC 256051231 344938058 /nfs/dbraw/zinc/93/80/58/344938058.db2.gz IIGPNXATCIXAKG-HTQZYQBOSA-N 0 0 157.213 0.677 40 0 ACABRN COCCn1ccc(C(C)=O)n1 256051332 344938061 /nfs/dbraw/zinc/93/80/61/344938061.db2.gz ISSRGNBYBWQTJB-UHFFFAOYSA-N 0 0 168.196 0.732 40 0 ACABRN CN1C(=O)[C@H](N)[C@@]1(C)c1cccs1 256051514 344938064 /nfs/dbraw/zinc/93/80/64/344938064.db2.gz JLFQTLDGYDZUEU-IONNQARKSA-N 0 0 196.275 0.763 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@]1(C)c1cccs1 256051515 344938067 /nfs/dbraw/zinc/93/80/67/344938067.db2.gz JLFQTLDGYDZUEU-VXNVDRBHSA-N 0 0 196.275 0.763 40 0 ACABRN CON(C)C(=O)[C@@H]1CCC(C)(C)O1 256054715 344939911 /nfs/dbraw/zinc/93/99/11/344939911.db2.gz XMBXYBUVOZBJJI-ZETCQYMHSA-N 0 0 187.239 0.964 40 0 ACABRN CN(C)c1nc2ncccc2c(=O)[nH]1 257198305 344941470 /nfs/dbraw/zinc/94/14/70/344941470.db2.gz YQEQJJDQGOXHSA-UHFFFAOYSA-N 0 0 190.206 0.796 40 0 ACABRN Cc1cc(-c2cc(N)n(C)n2)nn1C 300929114 345014282 /nfs/dbraw/zinc/01/42/82/345014282.db2.gz QTIUREMXWNNECY-UHFFFAOYSA-N 0 0 191.238 0.711 40 0 ACABRN CC(C)c1nccn1[C@@H]1COC[C@@H]1O 306253674 345145358 /nfs/dbraw/zinc/14/53/58/345145358.db2.gz KUACLYJQEWHOFB-BDAKNGLRSA-N 0 0 196.250 0.939 40 0 ACABRN CC[C@H](O)C(=O)Nc1ccncc1 306276366 345164142 /nfs/dbraw/zinc/16/41/42/345164142.db2.gz DVVYEIKENQNJCB-QMMMGPOBSA-N 0 0 180.207 0.791 40 0 in-vitro ACABRN O[C@@H]1C=C[C@H](F)C1 307059785 345785001 /nfs/dbraw/zinc/78/50/01/345785001.db2.gz CLVDAZFXWBIYEJ-CRCLSJGQSA-N 0 0 102.108 0.645 40 0 ACABRN O=c1nc2c(=O)c3ccccc3c-2n1 3163076 204019736 /nfs/dbraw/zinc/01/97/36/204019736.db2.gz IFEQWSOCEIIUTE-UHFFFAOYSA-N 0 0 184.154 0.331 40 0 ACABRN CCCn1nccc1NN 130974297 204020787 /nfs/dbraw/zinc/02/07/87/204020787.db2.gz GHFCYNJPLNNDIN-UHFFFAOYSA-N 0 0 140.190 0.579 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])C12CC(C1)C2 307177852 345867963 /nfs/dbraw/zinc/86/79/63/345867963.db2.gz IPZOLHVNGOSCLN-DGLNKRQFSA-N 0 0 141.170 0.198 40 0 ACABRN Nc1cc(F)c(O)cn1 307555739 346110582 /nfs/dbraw/zinc/11/05/82/346110582.db2.gz ISFGRSLCFPNYBK-UHFFFAOYSA-N 0 0 128.106 0.509 40 0 ACABRN CC1(C)O[C@@H](COC(N)=O)CS1 5425770 207350628 /nfs/dbraw/zinc/35/06/28/207350628.db2.gz KIEMLELKWVOVIA-YFKPBYRVSA-N 0 0 191.252 0.950 40 0 ACABRN NC(=S)NNC1CCCCC1 5413338 207350697 /nfs/dbraw/zinc/35/06/97/207350697.db2.gz MRGAVUWHIBNMAA-UHFFFAOYSA-N 0 0 173.285 0.657 40 0 ACABRN CCSC1=NCC(=O)[C@H](C)N1 5467488 207350980 /nfs/dbraw/zinc/35/09/80/207350980.db2.gz ISKMHTOCPNQUMX-YFKPBYRVSA-N 0 0 172.253 0.656 40 0 ACABRN CCSC1=NCC(=O)[C@@H](C)N1 5467484 207351017 /nfs/dbraw/zinc/35/10/17/207351017.db2.gz ISKMHTOCPNQUMX-RXMQYKEDSA-N 0 0 172.253 0.656 40 0 ACABRN CC1(C)O[C@H](COC(N)=O)CS1 5425701 207351321 /nfs/dbraw/zinc/35/13/21/207351321.db2.gz KIEMLELKWVOVIA-RXMQYKEDSA-N 0 0 191.252 0.950 40 0 ACABRN O=S1(=O)[C@H]2CCC[C@@H]1[C@H](O)CC2 44143873 207352252 /nfs/dbraw/zinc/35/22/52/207352252.db2.gz UJHKHCFLDHUSLW-XLPZGREQSA-N 0 0 190.264 0.477 40 0 ACABRN CS(=O)(=O)[C@H]1CCCC[C@@H]1O 54930668 207352973 /nfs/dbraw/zinc/35/29/73/207352973.db2.gz GTUNVOKPLWUIGH-BQBZGAKWSA-N 0 0 178.253 0.335 40 0 ACABRN CS(=O)(=O)[C@H]1CCCC[C@H]1O 54930670 207353163 /nfs/dbraw/zinc/35/31/63/207353163.db2.gz GTUNVOKPLWUIGH-RQJHMYQMSA-N 0 0 178.253 0.335 40 0 ACABRN CS(=O)(=O)[C@@H]1CCCC[C@@H]1O 54930667 207353243 /nfs/dbraw/zinc/35/32/43/207353243.db2.gz GTUNVOKPLWUIGH-NKWVEPMBSA-N 0 0 178.253 0.335 40 0 ACABRN O=C(c1cnsn1)N1CCCC1 70227088 207353572 /nfs/dbraw/zinc/35/35/72/207353572.db2.gz YSZZPAWWTWROPO-UHFFFAOYSA-N 0 0 183.236 0.774 40 0 ACABRN CC(=O)Nc1c(C)nn(C)c1C 70223971 207353708 /nfs/dbraw/zinc/35/37/08/207353708.db2.gz IHCULUJACYLIQL-UHFFFAOYSA-N 0 0 167.212 0.995 40 0 ACABRN O=C(NC1CC1)c1cnsn1 70227078 207353719 /nfs/dbraw/zinc/35/37/19/207353719.db2.gz IMZDVFQZJSGYFW-UHFFFAOYSA-N 0 0 169.209 0.430 40 0 ACABRN O=C(c1cnsn1)N1CCOCC1 70227090 207353752 /nfs/dbraw/zinc/35/37/52/207353752.db2.gz KAIMUQNLVZHIFH-UHFFFAOYSA-N 0 0 199.235 0.011 40 0 ACABRN CCSCN1COCN(C)C1=O 96675107 207354258 /nfs/dbraw/zinc/35/42/58/207354258.db2.gz LVNUKYTWAFEACF-UHFFFAOYSA-N 0 0 190.268 0.996 40 0 ACABRN CCN1COCN(COC)C1=O 96675108 207354283 /nfs/dbraw/zinc/35/42/83/207354283.db2.gz ONTSMPLCDCSYJT-UHFFFAOYSA-N 0 0 174.200 0.279 40 0 ACABRN Cc1cc(C(=O)N2CC(CF)C2)[nH]n1 390827297 346573063 /nfs/dbraw/zinc/57/30/63/346573063.db2.gz WJPUEMKGFWMIGY-UHFFFAOYSA-N 0 0 197.213 0.760 40 0 ACABRN CC(C)C(=O)NC(N)=S 5452614 351344710 /nfs/dbraw/zinc/34/47/10/351344710.db2.gz QDAGIMDDJUTAFV-UHFFFAOYSA-N 0 0 146.215 0.002 40 0 ACABRN OCc1cn2ccncc2n1 26250186 351418322 /nfs/dbraw/zinc/41/83/22/351418322.db2.gz ZNHGROLXDKZFPH-UHFFFAOYSA-N 0 0 149.153 0.222 40 0 ACABRN OC[C@H]1[C@@H]2C=C[C@@H]3[C@H]1[C@@H]3C=C[C@H]2O 43761596 351533069 /nfs/dbraw/zinc/53/30/69/351533069.db2.gz NEXMZJXVUAYNDM-IMHINIOTSA-N 0 0 178.231 0.574 40 0 ACABRN OCc1ccc(N2CCC2)nc1 70453863 351603921 /nfs/dbraw/zinc/60/39/21/351603921.db2.gz ZECIATDJVQTIKK-UHFFFAOYSA-N 0 0 164.208 0.784 40 0 ACABRN C[C@@H]1CN(CC(N)=O)CCC1(F)F 307729347 352036338 /nfs/dbraw/zinc/03/63/38/352036338.db2.gz FVXZVDCSJVVKLV-ZCFIWIBFSA-N 0 0 192.209 0.449 40 0 ACABRN CCOC(=O)C1CC(OCCO)C1 575440856 352205417 /nfs/dbraw/zinc/20/54/17/352205417.db2.gz PBTAZSBCDDQGLL-UHFFFAOYSA-N 0 0 188.223 0.337 40 0 ACABRN CC1=CC[C@@H]([S-](=O)=O)C=C1 64219780 119221916 /nfs/dbraw/zinc/22/19/16/119221916.db2.gz UYVUDGVQNGFCMP-ZETCQYMHSA-N 0 0 158.222 0.873 40 0 ACABRN CC1=CC[C@H]([S-](=O)=O)C=C1 64219778 119222062 /nfs/dbraw/zinc/22/20/62/119222062.db2.gz UYVUDGVQNGFCMP-SSDOTTSWSA-N 0 0 158.222 0.873 40 0 ACABRN CCC1=C(C)C(=O)O[C@@]1(C)O 149700305 290700032 /nfs/dbraw/zinc/70/00/32/290700032.db2.gz XBEZGQMLBRJUGB-MRVPVSSYSA-N 0 0 156.181 0.978 40 0 biogenic,in-vitro ACABRN C=CC(=C)S(C)(=O)=O 145453546 325624159 /nfs/dbraw/zinc/62/41/59/325624159.db2.gz PTNFILLRHCVPKZ-UHFFFAOYSA-N 0 0 132.184 0.731 40 0 ACABRN O[C@H]1CCC[C@@H]1n1ccnc1 37490119 325600159 /nfs/dbraw/zinc/60/01/59/325600159.db2.gz UFWXFQBIQIVZOP-YUMQZZPRSA-N 0 0 152.197 0.969 40 0 ACABRN COC(=O)C12CCC(CC1)C(=O)N2 167036692 325625846 /nfs/dbraw/zinc/62/58/46/325625846.db2.gz KVFFDMZQDNBPLW-UHFFFAOYSA-N 0 0 183.207 0.218 40 0 ACABRN Cn1cc2c(n1)CC[C@@H]2CO 225796079 325630182 /nfs/dbraw/zinc/63/01/82/325630182.db2.gz IXMWLFLNNYRYNU-ZCFIWIBFSA-N 0 0 152.197 0.442 40 0 ACABRN CCOC(=O)[C@H]1CC[C@H](O)CS1 225799787 325630214 /nfs/dbraw/zinc/63/02/14/325630214.db2.gz SBAHOLYMMKXUIG-NKWVEPMBSA-N 0 0 190.264 0.806 40 0 ACABRN COC(=O)[C@@H]1Cc2cnoc2C1 225795895 325630215 /nfs/dbraw/zinc/63/02/15/325630215.db2.gz NHLMSJDIFWFKAU-RXMQYKEDSA-N 0 0 167.164 0.562 40 0 ACABRN NC(=O)[C@H]1CCCN[C@@H]1C(F)(F)F 252487302 325635451 /nfs/dbraw/zinc/63/54/51/325635451.db2.gz HTXWAGXPKJLORS-WHFBIAKZSA-N 0 0 196.172 0.402 40 0 ACABRN OCC1(CO)C[C@@H]2C=C[C@H]1C2 388316 325595112 /nfs/dbraw/zinc/59/51/12/325595112.db2.gz DSHXMENPUICESR-SFYZADRCSA-N 0 0 154.209 0.553 40 0 ACABRN OC[C@H]1COC(c2ccccc2)=N1 1584588 325595438 /nfs/dbraw/zinc/59/54/38/325595438.db2.gz NRVMSFKEGIGIHL-VIFPVBQESA-N 0 0 177.203 0.824 40 0 ACABRN O=S1(=O)C=C(Cl)C1 1575061 325595444 /nfs/dbraw/zinc/59/54/44/325595444.db2.gz GVIPOINQUFIKHQ-UHFFFAOYSA-N 0 0 138.575 0.495 40 0 ACABRN O=C1O[C@@H]2CCCC[C@H]2OC1=O 1700352 325595983 /nfs/dbraw/zinc/59/59/83/325595983.db2.gz KCNYLOFBEOEEGA-PHDIDXHHSA-N 0 0 170.164 0.398 40 0 ACABRN COC(C)=S 15204647 325597847 /nfs/dbraw/zinc/59/78/47/325597847.db2.gz DTOZRCOCJVVION-UHFFFAOYSA-N 0 0 90.147 0.980 40 0 in-vitro ACABRN Fc1ccc2ncnn2c1 18556063 325598051 /nfs/dbraw/zinc/59/80/51/325598051.db2.gz CMRMDXQHVKMVBY-UHFFFAOYSA-N 0 0 137.117 0.868 40 0 ACABRN Cc1ncc(CCO)s1 32167703 325598362 /nfs/dbraw/zinc/59/83/62/325598362.db2.gz MAVHUYMYIPOYCL-UHFFFAOYSA-N 0 0 143.211 0.986 40 0 ACABRN O[C@H]1CCC[C@H]1n1ccnc1 37490118 325599825 /nfs/dbraw/zinc/59/98/25/325599825.db2.gz UFWXFQBIQIVZOP-SFYZADRCSA-N 0 0 152.197 0.969 40 0 ACABRN O[C@@H]1CCC[C@@H]1n1ccnc1 37490121 325600324 /nfs/dbraw/zinc/60/03/24/325600324.db2.gz UFWXFQBIQIVZOP-JGVFFNPUSA-N 0 0 152.197 0.969 40 0 ACABRN Nc1nc2n(n1)CCCS2 38338393 325600575 /nfs/dbraw/zinc/60/05/75/325600575.db2.gz AHTYXJVGCQWXTE-UHFFFAOYSA-N 0 0 156.214 0.356 40 0 ACABRN CCC(=O)CF 39245019 325601460 /nfs/dbraw/zinc/60/14/60/325601460.db2.gz FHNBVEYDTSGFGE-UHFFFAOYSA-N 0 0 90.097 0.935 40 0 ACABRN COc1nscc1C(N)=O 39219987 325601553 /nfs/dbraw/zinc/60/15/53/325601553.db2.gz YTNBPVOMMSNEAL-UHFFFAOYSA-N 0 0 158.182 0.251 40 0 ACABRN O=C1CC[C@H](C(F)(F)F)NN1 40546665 325601740 /nfs/dbraw/zinc/60/17/40/325601740.db2.gz MQCQOBMFMBLOMI-GSVOUGTGSA-N 0 0 168.118 0.332 40 0 ACABRN Nc1ncnc(C(F)(F)F)c1N 40538021 325601745 /nfs/dbraw/zinc/60/17/45/325601745.db2.gz YAXKIFNIFDLLLI-UHFFFAOYSA-N 0 0 178.117 0.660 40 0 ACABRN O=C1CC[C@@H](C(F)(F)F)NN1 40546663 325601887 /nfs/dbraw/zinc/60/18/87/325601887.db2.gz MQCQOBMFMBLOMI-VKHMYHEASA-N 0 0 168.118 0.332 40 0 ACABRN CNc1ccc(CO)cn1 40538694 325601948 /nfs/dbraw/zinc/60/19/48/325601948.db2.gz MTUJVASOOFXVQU-UHFFFAOYSA-N 0 0 138.170 0.616 40 0 ACABRN NC(=O)Cc1ccnc(Cl)n1 40546588 325602019 /nfs/dbraw/zinc/60/20/19/325602019.db2.gz HRAQCCAJQSNSNZ-UHFFFAOYSA-N 0 0 171.587 0.158 40 0 ACABRN CCOC(=O)c1nn(C)c(OC)c1C 45929939 325602909 /nfs/dbraw/zinc/60/29/09/325602909.db2.gz NLAYNQZOCODFEP-UHFFFAOYSA-N 0 0 198.222 0.914 40 0 in-vitro ACABRN CC(C)c1noc(CC(N)=O)n1 57340884 325603321 /nfs/dbraw/zinc/60/33/21/325603321.db2.gz SNSXKXUIWINRHH-UHFFFAOYSA-N 0 0 169.184 0.221 40 0 ACABRN C1CO[C@H](c2nnc3n2CCNC3)C1 53709414 325603333 /nfs/dbraw/zinc/60/33/33/325603333.db2.gz RWMTWLXTHIAHNS-ZETCQYMHSA-N 0 0 194.238 0.233 40 0 ACABRN O=C1NCc2scnc21 57354283 325603665 /nfs/dbraw/zinc/60/36/65/325603665.db2.gz TZZMYQJDRORIRP-UHFFFAOYSA-N 0 0 140.167 0.387 40 0 ACABRN Cc1ccnc(N2CC[C@H](O)C2)c1 61707404 325604358 /nfs/dbraw/zinc/60/43/58/325604358.db2.gz OLQDNNYXSSLBQJ-VIFPVBQESA-N 0 0 178.235 0.961 40 0 ACABRN Cc1ccnc(N2CC[C@@H](O)C2)c1 61707405 325604409 /nfs/dbraw/zinc/60/44/09/325604409.db2.gz OLQDNNYXSSLBQJ-SECBINFHSA-N 0 0 178.235 0.961 40 0 ACABRN Cc1nccc(N2CC[C@@H](O)C2)n1 61707593 325604479 /nfs/dbraw/zinc/60/44/79/325604479.db2.gz PPWZYOPDBFZNPX-MRVPVSSYSA-N 0 0 179.223 0.356 40 0 ACABRN COCC(C)COC 78446307 325606836 /nfs/dbraw/zinc/60/68/36/325606836.db2.gz HOQQNQIKEFTTKA-UHFFFAOYSA-N 0 0 118.176 0.915 40 0 ACABRN CC(C)(C)C([N+]#N)C(=O)[O-] 80396291 325607058 /nfs/dbraw/zinc/60/70/58/325607058.db2.gz YNSGXOKZAMNSCR-UHFFFAOYSA-N 0 0 142.158 0.788 40 0 ACABRN COCc1ccn(C)n1 80171918 325607066 /nfs/dbraw/zinc/60/70/66/325607066.db2.gz RFHQLJNVBSNHSA-UHFFFAOYSA-N 0 0 126.159 0.567 40 0 ACABRN CCS(=O)(=O)CC(=O)C1CC1 81907196 325607082 /nfs/dbraw/zinc/60/70/82/325607082.db2.gz PQBCLHAHNVMORQ-UHFFFAOYSA-N 0 0 176.237 0.400 40 0 ACABRN CCS(=O)(=O)[C@@H](C)C(C)=O 81907153 325607345 /nfs/dbraw/zinc/60/73/45/325607345.db2.gz QASMULZAWYJJEY-LURJTMIESA-N 0 0 164.226 0.399 40 0 ACABRN C[C@@H](O)[C@H]1CCCOC1 82678311 325608056 /nfs/dbraw/zinc/60/80/56/325608056.db2.gz AOPALUZHZDSZTL-RQJHMYQMSA-N 0 0 130.187 0.794 40 0 ACABRN C[C@H](O)[C@H]1CCCOC1 82678309 325608082 /nfs/dbraw/zinc/60/80/82/325608082.db2.gz AOPALUZHZDSZTL-BQBZGAKWSA-N 0 0 130.187 0.794 40 0 ACABRN C[C@@H](O)[C@@H]1CCCOC1 82678306 325608199 /nfs/dbraw/zinc/60/81/99/325608199.db2.gz AOPALUZHZDSZTL-RNFRBKRXSA-N 0 0 130.187 0.794 40 0 ACABRN COC(=O)/C=C/COC(C)=O 83319082 325608564 /nfs/dbraw/zinc/60/85/64/325608564.db2.gz CLHZAAANKSXSEL-ONEGZZNKSA-N 0 0 158.153 0.279 40 0 ACABRN CC(=O)N1C[C@@H]2[C@@H](C[C@H](F)[C@@H]2O)C1 96261803 325612913 /nfs/dbraw/zinc/61/29/13/325612913.db2.gz ZEBJBROMBCYTQC-UYXSQOIJSA-N 0 0 187.214 0.184 40 0 ACABRN NNc1cccnc1F 104555027 325617330 /nfs/dbraw/zinc/61/73/30/325617330.db2.gz AXNULJBXZBUIQI-UHFFFAOYSA-N 0 0 127.122 0.506 40 0 in-vitro ACABRN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCC[C@@H]21 107457356 325620045 /nfs/dbraw/zinc/62/00/45/325620045.db2.gz KARONYXSIZOSBJ-BWZBUEFSSA-N 0 0 169.224 0.849 40 0 ACABRN COC(=O)/C=C(\C)NC(C)=O 107790550 325620143 /nfs/dbraw/zinc/62/01/43/325620143.db2.gz LZHSHKSQRPIMMV-SNAWJCMRSA-N 0 0 157.169 0.199 40 0 ACABRN Cn1nnc(-c2cccc(O)c2)n1 116710588 325621737 /nfs/dbraw/zinc/62/17/37/325621737.db2.gz HNKNITPIISXRIV-UHFFFAOYSA-N 0 0 176.179 0.583 40 0 ACABRN CNc1cncc(N2CC[C@H](O)C2)c1 122307696 325622029 /nfs/dbraw/zinc/62/20/29/325622029.db2.gz JZFUCQVVZDEYLC-JTQLQIEISA-N 0 0 193.250 0.694 40 0 ACABRN CNc1cncc(N2CC[C@@H](O)C2)c1 122307916 325622108 /nfs/dbraw/zinc/62/21/08/325622108.db2.gz JZFUCQVVZDEYLC-SNVBAGLBSA-N 0 0 193.250 0.694 40 0 ACABRN Nc1cncc(N2CCC[C@@H](O)C2)c1 122129296 325622116 /nfs/dbraw/zinc/62/21/16/325622116.db2.gz ZYEFTPKZSLXHLY-SNVBAGLBSA-N 0 0 193.250 0.625 40 0 ACABRN COCCNc1cncc(N)c1 122057121 325622167 /nfs/dbraw/zinc/62/21/67/325622167.db2.gz JFQWUMYGJCHOSW-UHFFFAOYSA-N 0 0 167.212 0.722 40 0 ACABRN COC(=O)[C@@H](O)CC1CC1 163148870 325625549 /nfs/dbraw/zinc/62/55/49/325625549.db2.gz VXLNSAWLGBKTEO-LURJTMIESA-N 0 0 144.170 0.320 40 0 ACABRN COc1cnc(F)c(O)c1 209811673 325626954 /nfs/dbraw/zinc/62/69/54/325626954.db2.gz KLIJKVHPBURIRJ-UHFFFAOYSA-N 0 0 143.117 0.935 40 0 ACABRN O=CC1=C[C@@H](C(F)F)NN1 217740258 325628160 /nfs/dbraw/zinc/62/81/60/325628160.db2.gz AHNBVNLWVBKXPU-BYPYZUCNSA-N 0 0 148.112 0.168 40 0 ACABRN O=CC1=C[C@H](C(F)F)NN1 217740351 325628220 /nfs/dbraw/zinc/62/82/20/325628220.db2.gz AHNBVNLWVBKXPU-SCSAIBSYSA-N 0 0 148.112 0.168 40 0 ACABRN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCC[C@@H]21 225673033 325629407 /nfs/dbraw/zinc/62/94/07/325629407.db2.gz KARONYXSIZOSBJ-PRJMDXOYSA-N 0 0 169.224 0.849 40 0 ACABRN COc1cc2ncc(CO)c(C)n2n1 225725807 325629851 /nfs/dbraw/zinc/62/98/51/325629851.db2.gz QXKNKNADYAUXLE-UHFFFAOYSA-N 0 0 193.206 0.539 40 0 ACABRN NC(=S)c1ncn2ccccc12 225744643 325629881 /nfs/dbraw/zinc/62/98/81/325629881.db2.gz DOVVHWWOTGJQRJ-UHFFFAOYSA-N 0 0 177.232 0.969 40 0 ACABRN COC(=O)[C@H]1CCc2nn(C)cc21 225796051 325630136 /nfs/dbraw/zinc/63/01/36/325630136.db2.gz PUVYTSSJKURBLL-LURJTMIESA-N 0 0 180.207 0.623 40 0 ACABRN [NH3+][C@H]1CC[C@@H](C(=O)[O-])SC1 225799912 325630167 /nfs/dbraw/zinc/63/01/67/325630167.db2.gz WACQAMFGZQBHGU-WHFBIAKZSA-N 0 0 161.226 0.294 40 0 ACABRN C[C@@]12C[C@H](O)C[C@@H](C1)C(=O)N2 225797532 325630177 /nfs/dbraw/zinc/63/01/77/325630177.db2.gz NSKNRBKEAHNQAJ-BBVRLYRLSA-N 0 0 155.197 0.036 40 0 ACABRN C[C@@]12CC=C[C@@H](C1)C(=O)N2 225796847 325630194 /nfs/dbraw/zinc/63/01/94/325630194.db2.gz GQZFPJCEBAWPSK-POYBYMJQSA-N 0 0 137.182 0.841 40 0 ACABRN C[C@@]12CC[C@H](O)[C@@H](C1)C(=O)N2 225796435 325630198 /nfs/dbraw/zinc/63/01/98/325630198.db2.gz XXHUIIKOCGONGK-GKROBHDKSA-N 0 0 155.197 0.036 40 0 ACABRN COC(=O)[C@@H]1CCc2oncc21 225795842 325630206 /nfs/dbraw/zinc/63/02/06/325630206.db2.gz WDOHPSVNEUDXPQ-RXMQYKEDSA-N 0 0 167.164 0.877 40 0 ACABRN COC(=O)[C@@H]1Cc2cn(C)nc2C1 225795999 325630218 /nfs/dbraw/zinc/63/02/18/325630218.db2.gz KABJOKRWRXDUOC-ZCFIWIBFSA-N 0 0 180.207 0.308 40 0 ACABRN OCC[C@H](n1ccnn1)C(F)(F)F 225806081 325630235 /nfs/dbraw/zinc/63/02/35/325630235.db2.gz UFFBDQWIMGIDSV-YFKPBYRVSA-N 0 0 195.144 0.764 40 0 ACABRN CCOC(=O)Cn1cc(CF)nn1 225808414 325630239 /nfs/dbraw/zinc/63/02/39/325630239.db2.gz KASBVRJLDROKBE-UHFFFAOYSA-N 0 0 187.174 0.311 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@@H](O)CS1 225799745 325630243 /nfs/dbraw/zinc/63/02/43/325630243.db2.gz SBAHOLYMMKXUIG-RQJHMYQMSA-N 0 0 190.264 0.806 40 0 ACABRN COC(=O)[C@H]1Cc2cnn(C)c2C1 225795958 325630249 /nfs/dbraw/zinc/63/02/49/325630249.db2.gz QUJOVVGQSIRSHV-LURJTMIESA-N 0 0 180.207 0.308 40 0 ACABRN CCOC(=O)[C@H]1CC[C@@H](O)CS1 225799759 325630255 /nfs/dbraw/zinc/63/02/55/325630255.db2.gz SBAHOLYMMKXUIG-RNFRBKRXSA-N 0 0 190.264 0.806 40 0 ACABRN [NH3+][C@@H]1CC[C@@H](C(=O)[O-])SC1 225799900 325630288 /nfs/dbraw/zinc/63/02/88/325630288.db2.gz WACQAMFGZQBHGU-UHNVWZDZSA-N 0 0 161.226 0.294 40 0 ACABRN COC(=O)[C@@]12CC[C@@H](CC(=O)N1)C2 225802516 325630290 /nfs/dbraw/zinc/63/02/90/325630290.db2.gz YREWDFATJGPKHR-RCOVLWMOSA-N 0 0 183.207 0.218 40 0 ACABRN COC(=O)[C@H]1CCc2oncc21 225795864 325630293 /nfs/dbraw/zinc/63/02/93/325630293.db2.gz WDOHPSVNEUDXPQ-YFKPBYRVSA-N 0 0 167.164 0.877 40 0 ACABRN [NH3+][C@H]1CC[C@H](C(=O)[O-])SC1 225799945 325630295 /nfs/dbraw/zinc/63/02/95/325630295.db2.gz WACQAMFGZQBHGU-CRCLSJGQSA-N 0 0 161.226 0.294 40 0 ACABRN NNc1ccc2c(c1)OCC2 225812557 325630461 /nfs/dbraw/zinc/63/04/61/325630461.db2.gz XJPYIHHOKGBNAB-UHFFFAOYSA-N 0 0 150.181 0.907 40 0 ACABRN COC(=O)[C@@H](C)n1cc(CF)nn1 225808473 325630468 /nfs/dbraw/zinc/63/04/68/325630468.db2.gz BLJWAGOCBNOTIP-RXMQYKEDSA-N 0 0 187.174 0.482 40 0 ACABRN C[C@@H]1C[C@H](CO)c2cnn(C)c2N1 225812718 325630492 /nfs/dbraw/zinc/63/04/92/325630492.db2.gz VKOHPTCOTGYEIE-RNFRBKRXSA-N 0 0 181.239 0.700 40 0 ACABRN C[C@@H]1C[C@@H](CO)c2cnn(C)c2N1 225812685 325630587 /nfs/dbraw/zinc/63/05/87/325630587.db2.gz VKOHPTCOTGYEIE-RQJHMYQMSA-N 0 0 181.239 0.700 40 0 ACABRN C[C@H]1C[C@H](CO)c2cnn(C)c2N1 225812738 325630603 /nfs/dbraw/zinc/63/06/03/325630603.db2.gz VKOHPTCOTGYEIE-NKWVEPMBSA-N 0 0 181.239 0.700 40 0 ACABRN C[C@H]1C[C@@H](CO)c2cnn(C)c2N1 225812704 325630608 /nfs/dbraw/zinc/63/06/08/325630608.db2.gz VKOHPTCOTGYEIE-BQBZGAKWSA-N 0 0 181.239 0.700 40 0 ACABRN Nc1ccc([C@@H]2CNC(=O)C2)c(F)n1 238594164 325632440 /nfs/dbraw/zinc/63/24/40/325632440.db2.gz IMEJMDWDYVKRAB-YFKPBYRVSA-N 0 0 195.197 0.406 40 0 ACABRN O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@H]1[C@@H]23 247787947 325634175 /nfs/dbraw/zinc/63/41/75/325634175.db2.gz AIVBTFLUSREYRO-YGWYGLMTSA-N 0 0 178.187 0.370 40 0 ACABRN CCn1c(C)cc(O)c(N)c1=O 252484178 325635442 /nfs/dbraw/zinc/63/54/42/325635442.db2.gz FQNIRARIJOSNBN-UHFFFAOYSA-N 0 0 168.196 0.464 40 0 ACABRN COC(=O)c1ccc2c(n1)CCO2 252479990 325635181 /nfs/dbraw/zinc/63/51/81/325635181.db2.gz BRGOVSGXRNRRKH-UHFFFAOYSA-N 0 0 179.175 0.803 40 0 ACABRN Nc1c(C=O)cnn1CC1CC1 252508678 325635858 /nfs/dbraw/zinc/63/58/58/325635858.db2.gz XQRYAXPVPJLIEN-UHFFFAOYSA-N 0 0 165.196 0.688 40 0 ACABRN CCNc1ncncc1C=O 252496699 325635886 /nfs/dbraw/zinc/63/58/86/325635886.db2.gz PPCODUXECVJVKI-UHFFFAOYSA-N 0 0 151.169 0.721 40 0 ACABRN CN(C)Cc1cc(N)nn1C 257866228 325637433 /nfs/dbraw/zinc/63/74/33/325637433.db2.gz DHEINHAUYGHBFJ-UHFFFAOYSA-N 0 0 154.217 0.064 40 0 ACABRN CCn1nc(C(=O)NC(C)C)cc1N 257963862 325637488 /nfs/dbraw/zinc/63/74/88/325637488.db2.gz UTOGIOFBVPPBFT-UHFFFAOYSA-N 0 0 196.254 0.623 40 0 ACABRN CCNC(=O)c1cc(N)n(CC)n1 257934516 325637628 /nfs/dbraw/zinc/63/76/28/325637628.db2.gz PPTRMYIQELLCJX-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN CCn1nc(N)cc1COC 257963731 325637652 /nfs/dbraw/zinc/63/76/52/325637652.db2.gz URSGXEIMTYQTHB-UHFFFAOYSA-N 0 0 155.201 0.632 40 0 ACABRN CCn1nc(N)cc1C(=O)NC1CC1 258111068 325637656 /nfs/dbraw/zinc/63/76/56/325637656.db2.gz LPYCZUZHUMGBHG-UHFFFAOYSA-N 0 0 194.238 0.377 40 0 ACABRN COC(=O)c1cnn(C)c1CN(C)C 260095206 325638428 /nfs/dbraw/zinc/63/84/28/325638428.db2.gz JHQMBGAKJKELLP-UHFFFAOYSA-N 0 0 197.238 0.268 40 0 ACABRN COC(=O)[C@H]1CCn2c(C)nnc2C1 259862982 325638485 /nfs/dbraw/zinc/63/84/85/325638485.db2.gz SPJBFMCXNCZLOS-ZETCQYMHSA-N 0 0 195.222 0.322 40 0 ACABRN COC(=O)[C@H]1CC[C@H](NN)CC1 306219947 325638949 /nfs/dbraw/zinc/63/89/49/325638949.db2.gz GXRJTIXTOSUEMD-LJGSYFOKSA-N 0 0 172.228 0.182 40 0 ACABRN Cc1nc2n(n1)CC(=O)N[C@@H]2C 328578385 325641855 /nfs/dbraw/zinc/64/18/55/325641855.db2.gz JVHSTEANIQIQDW-SCSAIBSYSA-N 0 0 166.184 0.618 40 0 ACABRN CNC(=O)CCCCC(=O)NC 1605306 342951682 /nfs/dbraw/zinc/95/16/82/342951682.db2.gz XBXOTDRZQLRKDY-UHFFFAOYSA-N 0 0 172.228 0.039 40 0 ACABRN CC1(C)[C@H](O)O[C@@H](O)C1(C)C 1612673 342951821 /nfs/dbraw/zinc/95/18/21/342951821.db2.gz JYWHYWCFYNRFPE-PHDIDXHHSA-N 0 0 160.213 0.706 40 0 ACABRN C/C=C/C(=O)OC[C@H]1CO1 1632703 342952969 /nfs/dbraw/zinc/95/29/69/342952969.db2.gz CXAGJEAEALGNNB-YRFDSLTASA-N 0 0 142.154 0.505 40 0 ACABRN CCC(CC)C(=O)NC(N)=O 1641267 342953915 /nfs/dbraw/zinc/95/39/15/342953915.db2.gz JIOUJVPLJOQUFD-UHFFFAOYSA-N 0 0 158.201 0.618 40 0 ACABRN CC(C)N1C(=O)C=CC1=O 1758968 342964205 /nfs/dbraw/zinc/96/42/05/342964205.db2.gz NQDOCLXQTQYUDH-UHFFFAOYSA-N 0 0 139.154 0.320 40 0 ACABRN CN(C)c1cnccn1 936 342923691 /nfs/dbraw/zinc/92/36/91/342923691.db2.gz UUINNXPPLPDRQX-UHFFFAOYSA-N 0 0 123.159 0.543 40 0 in-man ACABRN CNC(=S)NCc1cccnc1 71940 342925796 /nfs/dbraw/zinc/92/57/96/342925796.db2.gz URWMUZYZVWFMIM-UHFFFAOYSA-N 0 0 181.264 0.676 40 0 ACABRN CC1CCN(S(C)(=O)=O)CC1 93598 342926357 /nfs/dbraw/zinc/92/63/57/342926357.db2.gz GPHUVXVNXOIZLF-UHFFFAOYSA-N 0 0 177.269 0.678 40 0 ACABRN Cc1cc(=N)n2c(n1)SCC2 93626 342926505 /nfs/dbraw/zinc/92/65/05/342926505.db2.gz MZVFWUJVTBUWIA-UHFFFAOYSA-O 0 0 168.245 0.365 40 0 ACABRN Cc1ncnc2c1c(C)nn2C 98688 342926732 /nfs/dbraw/zinc/92/67/32/342926732.db2.gz RPSBAYBHOHZGAM-UHFFFAOYSA-N 0 0 162.196 0.980 40 0 ACABRN Cc1cc(N2C(=O)CCC2=O)no1 100646 342926911 /nfs/dbraw/zinc/92/69/11/342926911.db2.gz SGOMWSIPGKOLIG-UHFFFAOYSA-N 0 0 180.163 0.636 40 0 ACABRN CC(=O)OCC(=O)NC1CCCCC1 115932 342926966 /nfs/dbraw/zinc/92/69/66/342926966.db2.gz BVSBKVLAMWLLNP-UHFFFAOYSA-N 0 0 199.250 0.998 40 0 ACABRN CCn1ccccc1=N 124384 342927495 /nfs/dbraw/zinc/92/74/95/342927495.db2.gz NRLXPVZIUXKQNM-UHFFFAOYSA-O 0 0 123.179 0.576 40 0 ACABRN c1cc(C2=NCCN2)co1 152432 342928191 /nfs/dbraw/zinc/92/81/91/342928191.db2.gz OUFQQOBXUHXSPB-UHFFFAOYSA-N 0 0 136.154 0.629 40 0 ACABRN CC1(C)O[C@H]2COC(=O)[C@H]2O1 154921 342928971 /nfs/dbraw/zinc/92/89/71/342928971.db2.gz WHPSMBYLYRPVGU-WHFBIAKZSA-N 0 0 158.153 0.063 40 0 ACABRN O=c1c(=O)c2ccccc12 158295 342929364 /nfs/dbraw/zinc/92/93/64/342929364.db2.gz NFYYUUJYMWILSY-UHFFFAOYSA-N 0 0 132.118 0.436 40 0 ACABRN CC1(C)C[C@H](C(N)=O)C(C)(C)N1O 156924 342929404 /nfs/dbraw/zinc/92/94/04/342929404.db2.gz UXDLYVBMRUIQCX-ZCFIWIBFSA-N 0 0 186.255 0.740 40 0 in-vitro ACABRN Cc1noc(C)c1C(N)=O 158486 342929704 /nfs/dbraw/zinc/92/97/04/342929704.db2.gz GHJOYRMAYLLOIO-UHFFFAOYSA-N 0 0 140.142 0.390 40 0 ACABRN CC1([C@@H]2CCOC2=O)OCCO1 163401 342930338 /nfs/dbraw/zinc/93/03/38/342930338.db2.gz NKWSNJKDBPIKDZ-ZCFIWIBFSA-N 0 0 172.180 0.313 40 0 ACABRN CNC(=S)NCC1CC1 164168 342930493 /nfs/dbraw/zinc/93/04/93/342930493.db2.gz KSASFWLPRDGFFA-UHFFFAOYSA-N 0 0 144.243 0.490 40 0 ACABRN Cc1ccn(CO)n1 254464 342932515 /nfs/dbraw/zinc/93/25/15/342932515.db2.gz WXHDUCRTLZRAEA-UHFFFAOYSA-N 0 0 112.132 0.141 40 0 ACABRN Cc1cccc(N)[n+]1[O-] 332659 342933539 /nfs/dbraw/zinc/93/35/39/342933539.db2.gz NQADKACVZBARIW-UHFFFAOYSA-N 0 0 124.143 0.211 40 0 ACABRN Cc1cc(N(C)C)cc[n+]1[O-] 332786 342933550 /nfs/dbraw/zinc/93/35/50/342933550.db2.gz AOWBRVNHISDXHC-UHFFFAOYSA-N 0 0 152.197 0.694 40 0 ACABRN Cc1cc(C)[n+]([O-])c(C)n1 331033 342933595 /nfs/dbraw/zinc/93/35/95/342933595.db2.gz XPGUJKBPBPLKEG-UHFFFAOYSA-N 0 0 138.170 0.640 40 0 ACABRN CN(C)c1cc(F)nc(N)n1 333481 342933847 /nfs/dbraw/zinc/93/38/47/342933847.db2.gz OMRWFPPROQPSOT-UHFFFAOYSA-N 0 0 156.164 0.264 40 0 ACABRN C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O 336005 342934004 /nfs/dbraw/zinc/93/40/04/342934004.db2.gz KJWYPJHLSVXIRM-XAMCCFCMSA-N 0 0 190.239 0.268 40 0 ACABRN CC1=CC[C@@H](C(=O)[O-])C[NH2+]1 336738 342934012 /nfs/dbraw/zinc/93/40/12/342934012.db2.gz DPTLXNUULKTIPG-ZCFIWIBFSA-N 0 0 141.170 0.584 40 0 ACABRN CC[C@@H](CC(N)=O)OC 334419 342934013 /nfs/dbraw/zinc/93/40/13/342934013.db2.gz IKVXNKHIFTYIPU-YFKPBYRVSA-N 0 0 131.175 0.287 40 0 ACABRN Cc1nn(N)c(=O)c2ccccc12 335293 342934108 /nfs/dbraw/zinc/93/41/08/342934108.db2.gz ZNWHSIDSAQJBFH-UHFFFAOYSA-N 0 0 175.191 0.419 40 0 ACABRN Cc1cc(CO)c(CO)c(C)n1 336715 342934111 /nfs/dbraw/zinc/93/41/11/342934111.db2.gz JOZLOBAQECRDQI-UHFFFAOYSA-N 0 0 167.208 0.683 40 0 ACABRN CCC(=O)Nc1ncnc2[nH]cnc12 337089 342934315 /nfs/dbraw/zinc/93/43/15/342934315.db2.gz XNMMXEJBSBKSSG-UHFFFAOYSA-N 0 0 191.194 0.701 40 0 ACABRN CNC(=O)OCc1nccn1C 337587 342934539 /nfs/dbraw/zinc/93/45/39/342934539.db2.gz NQQKLDSCGJOCEF-UHFFFAOYSA-N 0 0 169.184 0.276 40 0 ACABRN Cc1[nH]c(C)c2c(=O)[nH][nH]c(=O)c12 367524 342935241 /nfs/dbraw/zinc/93/52/41/342935241.db2.gz HXSKFERRZBDPLK-UHFFFAOYSA-N 0 0 179.179 0.161 40 0 ACABRN CC(C)OC(=O)[C@H](C)O 391797 342936646 /nfs/dbraw/zinc/93/66/46/342936646.db2.gz KIWATKANDHUUOB-YFKPBYRVSA-N 0 0 132.159 0.319 40 0 ACABRN C[C@H]1C[C@H](C)OC(CO)O1 393326 342936833 /nfs/dbraw/zinc/93/68/33/342936833.db2.gz JDXMZSMWSDZIFX-WDSKDSINSA-N 0 0 146.186 0.519 40 0 ACABRN Cc1nc2nc(N)nc(N)c2nc1C 394310 342937097 /nfs/dbraw/zinc/93/70/97/342937097.db2.gz NBGMCAGDMQPEBF-UHFFFAOYSA-N 0 0 190.210 0.201 40 0 biogenic,in-vitro ACABRN Cc1ccc2nc(N)nnc2c1 395145 342937403 /nfs/dbraw/zinc/93/74/03/342937403.db2.gz HZTIYQFBWQXWDO-UHFFFAOYSA-N 0 0 160.180 0.915 40 0 ACABRN Cc1nc(NC#N)nc(C)c1CCO 394928 342937552 /nfs/dbraw/zinc/93/75/52/342937552.db2.gz CDQYJKGPJLRIRD-UHFFFAOYSA-N 0 0 192.222 0.521 40 0 ACABRN CC1(C)CNC(=O)N1 407940 342939197 /nfs/dbraw/zinc/93/91/97/342939197.db2.gz IRLLLHYGMMQKFU-UHFFFAOYSA-N 0 0 114.148 0.078 40 0 ACABRN Cc1cnc(C(=O)NC(C)C)cn1 412889 342939698 /nfs/dbraw/zinc/93/96/98/342939698.db2.gz KCEUCVZHIHBSNF-UHFFFAOYSA-N 0 0 179.223 0.923 40 0 ACABRN Cc1nc2cnc(N)nc2nc1C 489576 342939878 /nfs/dbraw/zinc/93/98/78/342939878.db2.gz QDEJQTTZZROSHU-UHFFFAOYSA-N 0 0 175.195 0.619 40 0 ACABRN CCC(=O)N1CCN(C(=O)CC)CC1 493162 342940063 /nfs/dbraw/zinc/94/00/63/342940063.db2.gz QEKXDZCHBZODIX-UHFFFAOYSA-N 0 0 198.266 0.477 40 0 ACABRN CCn1nnc(NC(=O)CC(C)C)n1 557570 342940733 /nfs/dbraw/zinc/94/07/33/342940733.db2.gz NVEBQXAXTPFIKI-UHFFFAOYSA-N 0 0 197.242 0.678 40 0 ACABRN CCC(=O)Nc1nnn(CC)n1 557561 342940750 /nfs/dbraw/zinc/94/07/50/342940750.db2.gz QUXLBAMRMHKCIF-UHFFFAOYSA-N 0 0 169.188 0.042 40 0 ACABRN CC(C)Nc1nc2nonc2nc1N 548882 342940804 /nfs/dbraw/zinc/94/08/04/342940804.db2.gz MSILKUOQVWGQJR-UHFFFAOYSA-N 0 0 194.198 0.415 40 0 ACABRN Cc1nn(C)cc1C(=O)n1cccn1 730698 342941143 /nfs/dbraw/zinc/94/11/43/342941143.db2.gz LTYVSBKJSVXKOZ-UHFFFAOYSA-N 0 0 190.206 0.614 40 0 ACABRN CCCC(=O)Nc1nnnn1CCC 569477 342941207 /nfs/dbraw/zinc/94/12/07/342941207.db2.gz IWYGHYJEMLQYGE-UHFFFAOYSA-N 0 0 197.242 0.822 40 0 ACABRN Cc1ncc2c(c1O)COC2=O 896001 342941975 /nfs/dbraw/zinc/94/19/75/342941975.db2.gz PPAXBSPBIWBREI-UHFFFAOYSA-N 0 0 165.148 0.766 40 0 endogenous,in-man ACABRN O=NC1=CNNC(=O)C1Cl 967201 342942479 /nfs/dbraw/zinc/94/24/79/342942479.db2.gz NGNYUVPNBAQMFQ-UHFFFAOYSA-N 0 0 161.548 0.224 40 0 ACABRN O=[N+]([O-])Nc1ccc(Cl)nn1 967197 342942495 /nfs/dbraw/zinc/94/24/95/342942495.db2.gz UJGJMUKTKKWYGW-UHFFFAOYSA-N 0 0 174.547 0.734 40 0 ACABRN CC[C@H](CO)NC(=O)c1cccnc1 1003595 342942704 /nfs/dbraw/zinc/94/27/04/342942704.db2.gz PTCOCKGFYCCEDU-SECBINFHSA-N 0 0 194.234 0.582 40 0 ACABRN CC(C)=C1CC(=O)N(C)C1=O 1069172 342943051 /nfs/dbraw/zinc/94/30/51/342943051.db2.gz OVGIYEHMHVSZOG-UHFFFAOYSA-N 0 0 153.181 0.712 40 0 ACABRN Cc1nc(-c2ncon2)no1 1052720 342943302 /nfs/dbraw/zinc/94/33/02/342943302.db2.gz ATAUEJQWRCGVEG-UHFFFAOYSA-N 0 0 152.113 0.428 40 0 ACABRN Cn1ccsc1=N 1083872 342943510 /nfs/dbraw/zinc/94/35/10/342943510.db2.gz YGUHKHFHVUKJQH-UHFFFAOYSA-O 0 0 115.181 0.155 40 0 ACABRN Cc1ccc(-c2n[nH]c(=O)n2N)cc1 1082212 342943582 /nfs/dbraw/zinc/94/35/82/342943582.db2.gz XBTQMVNOVUGQPW-UHFFFAOYSA-N 0 0 190.206 0.261 40 0 ACABRN CCN1C(=O)CSC1=O 1319370 342944409 /nfs/dbraw/zinc/94/44/09/342944409.db2.gz IKQROFBYABVNTB-UHFFFAOYSA-N 0 0 145.183 0.702 40 0 ACABRN CC[C@@H](CO)NC(=O)c1ccncc1 1470204 342945666 /nfs/dbraw/zinc/94/56/66/342945666.db2.gz OEGABZGNRSXQBU-VIFPVBQESA-N 0 0 194.234 0.582 40 0 ACABRN CC[C@H](CO)NC(=O)c1ccncc1 1470205 342945722 /nfs/dbraw/zinc/94/57/22/342945722.db2.gz OEGABZGNRSXQBU-SECBINFHSA-N 0 0 194.234 0.582 40 0 ACABRN CC1=CC=C[C@@H](O)[C@H]1O 1530005 342946565 /nfs/dbraw/zinc/94/65/65/342946565.db2.gz FTZZKLFGNQOODA-RQJHMYQMSA-N 0 0 126.155 0.224 40 0 ACABRN Cc1csc2[nH]c(=O)[nH]c(=O)c12 1560362 342947414 /nfs/dbraw/zinc/94/74/14/342947414.db2.gz GKMPAIVLIOXQSS-UHFFFAOYSA-N 0 0 182.204 0.586 40 0 ACABRN CNC(=O)n1cccc(OC)c1=O 1563930 342947332 /nfs/dbraw/zinc/94/73/32/342947332.db2.gz OKQANIBDKMBXQL-UHFFFAOYSA-N 0 0 182.179 0.044 40 0 ACABRN CNC(=O)n1cc(Cl)ccc1=O 1565777 342947784 /nfs/dbraw/zinc/94/77/84/342947784.db2.gz CNQDYKWZROUJSO-UHFFFAOYSA-N 0 0 186.598 0.689 40 0 ACABRN CN(C)C(=O)NC1(N(C)C)CC1 1567070 342947910 /nfs/dbraw/zinc/94/79/10/342947910.db2.gz WIXPGKQZAWEYEN-UHFFFAOYSA-N 0 0 171.244 0.309 40 0 ACABRN C[C@]12CC(=O)NC(=O)N1CCS2 1568745 342947863 /nfs/dbraw/zinc/94/78/63/342947863.db2.gz LZSHQGPLCVZKEV-ZETCQYMHSA-N 0 0 186.236 0.391 40 0 ACABRN CCc1nnc2ncccn12 1566956 342947876 /nfs/dbraw/zinc/94/78/76/342947876.db2.gz SNBJOKHIGONAOW-UHFFFAOYSA-N 0 0 148.169 0.687 40 0 ACABRN O=c1c2ccccc2nc2n1OCC2 1566744 342947877 /nfs/dbraw/zinc/94/78/77/342947877.db2.gz ZHIKRYZUZNUZFQ-UHFFFAOYSA-N 0 0 188.186 0.381 40 0 ACABRN CN1C(=O)NNC(=O)c2ccccc21 1568659 342947895 /nfs/dbraw/zinc/94/78/95/342947895.db2.gz GBKSVTSETRUISK-UHFFFAOYSA-N 0 0 191.190 0.491 40 0 ACABRN Cc1cncn2c(C)nnc12 1571367 342948136 /nfs/dbraw/zinc/94/81/36/342948136.db2.gz PGKIAPKTVDHXSM-UHFFFAOYSA-N 0 0 148.169 0.741 40 0 ACABRN Cc1cc(=O)c(O)c(C)o1 1571223 342948161 /nfs/dbraw/zinc/94/81/61/342948161.db2.gz XDEZVFBBUCLCGZ-UHFFFAOYSA-N 0 0 140.138 0.962 40 0 ACABRN C[C@H]1Cn2c(nccc2=O)S1 1569492 342948218 /nfs/dbraw/zinc/94/82/18/342948218.db2.gz ORGOHTXOGSBJPA-YFKPBYRVSA-N 0 0 168.221 0.738 40 0 ACABRN CN(C)Cc1nsc(N(C)C)n1 1574838 342948391 /nfs/dbraw/zinc/94/83/91/342948391.db2.gz BRPCUNWSXFDLON-UHFFFAOYSA-N 0 0 186.284 0.666 40 0 in-vitro ACABRN Cc1nn(C)c2ncnc(N)c12 1576937 342948534 /nfs/dbraw/zinc/94/85/34/342948534.db2.gz BSFPYHUDKOOLBM-UHFFFAOYSA-N 0 0 163.184 0.254 40 0 ACABRN [O-][n+]1ccncc1Cl 1581402 342948723 /nfs/dbraw/zinc/94/87/23/342948723.db2.gz WMFVTBWTDDQNRO-UHFFFAOYSA-N 0 0 130.534 0.368 40 0 ACABRN CNC(=O)SCCC(=O)OC 1580514 342948756 /nfs/dbraw/zinc/94/87/56/342948756.db2.gz MGDNXEHXEMVQPE-UHFFFAOYSA-N 0 0 177.225 0.622 40 0 ACABRN Cc1c[n+]([O-])n(-c2ccccc2)n1 1581755 342948828 /nfs/dbraw/zinc/94/88/28/342948828.db2.gz RHDDSMYWBSVLBS-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN CC[C@H]([C@@H]([NH3+])C(=O)[O-])C(F)(F)F 1578610 342948831 /nfs/dbraw/zinc/94/88/31/342948831.db2.gz JEKWFJBBRBTZMQ-QWWZWVQMSA-N 0 0 185.145 0.987 40 0 ACABRN CC[C@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F 1578608 342948851 /nfs/dbraw/zinc/94/88/51/342948851.db2.gz JEKWFJBBRBTZMQ-DMTCNVIQSA-N 0 0 185.145 0.987 40 0 ACABRN O=c1[nH]ncn2nc3ccccc3c12 1579279 342948921 /nfs/dbraw/zinc/94/89/21/342948921.db2.gz SNQBYLSIZSLTGG-UHFFFAOYSA-N 0 0 186.174 0.571 40 0 ACABRN CC[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F 1578607 342948927 /nfs/dbraw/zinc/94/89/27/342948927.db2.gz JEKWFJBBRBTZMQ-IMJSIDKUSA-N 0 0 185.145 0.987 40 0 ACABRN Cc1cnn(-c2ccccc2)[n+]1[O-] 1581779 342948944 /nfs/dbraw/zinc/94/89/44/342948944.db2.gz HWXALAPGLQBHOP-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN CC[C@@H]([C@@H]([NH3+])C(=O)[O-])C(F)(F)F 1578609 342948953 /nfs/dbraw/zinc/94/89/53/342948953.db2.gz JEKWFJBBRBTZMQ-IUYQGCFVSA-N 0 0 185.145 0.987 40 0 ACABRN CNC(=O)n1nc(C)cc1C 1579689 342948958 /nfs/dbraw/zinc/94/89/58/342948958.db2.gz DSGQPVNEUVDLHM-UHFFFAOYSA-N 0 0 153.185 0.687 40 0 ACABRN CC1=C(C)C(=O)OC1 1585192 342949390 /nfs/dbraw/zinc/94/93/90/342949390.db2.gz QHQDWCHELGHSTO-UHFFFAOYSA-N 0 0 112.128 0.880 40 0 ACABRN CC(C)[C@@H]1CC(N(C)C)=CC(=O)N1 1588842 342949826 /nfs/dbraw/zinc/94/98/26/342949826.db2.gz IMDCMFVXRKUVAZ-VIFPVBQESA-N 0 0 182.267 0.976 40 0 ACABRN CCc1nc(CC(N)=O)cs1 1593003 342949932 /nfs/dbraw/zinc/94/99/32/342949932.db2.gz AKGZWAWDURFIAT-UHFFFAOYSA-N 0 0 170.237 0.733 40 0 ACABRN CC1(C)CC(=O)[C@H]2O[C@H]21 1590702 342949951 /nfs/dbraw/zinc/94/99/51/342949951.db2.gz DSMNTAYOVMLXSY-PHDIDXHHSA-N 0 0 126.155 0.753 40 0 ACABRN Cc1nc2c(=O)[nH]c(=S)[nH]c2[nH]1 1595900 342950381 /nfs/dbraw/zinc/95/03/81/342950381.db2.gz ICGMMQGRQXARHG-UHFFFAOYSA-N 0 0 182.208 0.617 40 0 ACABRN CN(C)C(=S)SCC(N)=O 1600099 342950711 /nfs/dbraw/zinc/95/07/11/342950711.db2.gz YVDBHZMPCSXUHG-UHFFFAOYSA-N 0 0 178.282 0.051 40 0 ACABRN CCCCOCCOC(=O)[C@H](C)O 1599038 342950808 /nfs/dbraw/zinc/95/08/08/342950808.db2.gz PMIKHDLPQRZRRR-QMMMGPOBSA-N 0 0 190.239 0.727 40 0 ACABRN CN1N=NN2CC=CC=C12 1598330 342950817 /nfs/dbraw/zinc/95/08/17/342950817.db2.gz JHFIWCTXESKYAB-UHFFFAOYSA-N 0 0 136.158 0.927 40 0 ACABRN [NH3+]CC(=O)Nc1ccc(C(=O)[O-])cc1 1597993 342950882 /nfs/dbraw/zinc/95/08/82/342950882.db2.gz BAWQXMLVKPUULE-UHFFFAOYSA-N 0 0 194.190 0.282 40 0 ACABRN O=C1N=CN[C@H]1c1ccccc1 1600183 342951124 /nfs/dbraw/zinc/95/11/24/342951124.db2.gz YHZWDSADTNUAOZ-QMMMGPOBSA-N 0 0 160.176 0.886 40 0 ACABRN CCC(=O)NCCCOC 1600946 342951222 /nfs/dbraw/zinc/95/12/22/342951222.db2.gz NZMBRCOAFKHMGL-UHFFFAOYSA-N 0 0 145.202 0.549 40 0 ACABRN CNC(=O)NC(C)(C)C 1602385 342951320 /nfs/dbraw/zinc/95/13/20/342951320.db2.gz DFIFVMZOFMQSAG-UHFFFAOYSA-N 0 0 130.191 0.714 40 0 ACABRN CC[C@@H]1OC(=O)[C@H](CC)OC1=O 1600482 342951330 /nfs/dbraw/zinc/95/13/30/342951330.db2.gz ISCAXHDGLQCSEG-WDSKDSINSA-N 0 0 172.180 0.644 40 0 ACABRN CNC(=O)c1ccccc1OC(C)=O 1605214 342951556 /nfs/dbraw/zinc/95/15/56/342951556.db2.gz HMNLBQZCXMPNEW-UHFFFAOYSA-N 0 0 193.202 0.972 40 0 ACABRN CC(=O)OCCCCOC(N)=O 1609024 342951840 /nfs/dbraw/zinc/95/18/40/342951840.db2.gz CKNFXJHJJIDQBU-UHFFFAOYSA-N 0 0 175.184 0.425 40 0 ACABRN CC1(C)[C@@H](O)O[C@H](O)C1(C)C 1612672 342951873 /nfs/dbraw/zinc/95/18/73/342951873.db2.gz JYWHYWCFYNRFPE-WDSKDSINSA-N 0 0 160.213 0.706 40 0 ACABRN CC[C@@H]1CCC(=O)NC1=O 1612013 342952051 /nfs/dbraw/zinc/95/20/51/342952051.db2.gz SZQUNAOZNFKTHM-RXMQYKEDSA-N 0 0 141.170 0.449 40 0 ACABRN C[C@H](O)c1nc(C(N)=O)cs1 1611898 342952109 /nfs/dbraw/zinc/95/21/09/342952109.db2.gz HACFHTFGKGFYDM-VKHMYHEASA-N 0 0 172.209 0.295 40 0 ACABRN C[C@H](CCO)CCCO 1613077 342952273 /nfs/dbraw/zinc/95/22/73/342952273.db2.gz SQAJRDHPLTWZQT-ZETCQYMHSA-N 0 0 132.203 0.777 40 0 ACABRN O=C1O[C@@H]2CC=C[C@H]1C2 1615914 342952331 /nfs/dbraw/zinc/95/23/31/342952331.db2.gz LEPIIFKETJFCNZ-NTSWFWBYSA-N 0 0 124.139 0.878 40 0 ACABRN CC(=O)CCCCO 1615933 342952345 /nfs/dbraw/zinc/95/23/45/342952345.db2.gz UALYCKSVHDYQRP-UHFFFAOYSA-N 0 0 116.160 0.738 40 0 ACABRN CCOC(=O)C[C@@H](O)CF 1614536 342952381 /nfs/dbraw/zinc/95/23/81/342952381.db2.gz BDJOWUSSQPQXSW-RXMQYKEDSA-N 0 0 150.149 0.270 40 0 ACABRN Cc1ncc2c[n+]([O-])ccn12 1615060 342952389 /nfs/dbraw/zinc/95/23/89/342952389.db2.gz LJUMTPTYRJUYBR-UHFFFAOYSA-N 0 0 149.153 0.276 40 0 ACABRN CN(C)c1nc(N)c2nccnc2n1 1614497 342952434 /nfs/dbraw/zinc/95/24/34/342952434.db2.gz BEUOAZQMTOKUSK-UHFFFAOYSA-N 0 0 190.210 0.068 40 0 ACABRN CN(C)C(=O)OCOC(=O)N(C)C 1617790 342952447 /nfs/dbraw/zinc/95/24/47/342952447.db2.gz QERHPSLHPVIYLU-UHFFFAOYSA-N 0 0 190.199 0.340 40 0 ACABRN CC1=N[C@H](C(C)C)C(=O)O1 1624609 342952541 /nfs/dbraw/zinc/95/25/41/342952541.db2.gz VSYHWTNTZROWMJ-ZCFIWIBFSA-N 0 0 141.170 0.986 40 0 ACABRN O=c1c2ccccc2n2n1C[C@@H](O)C2 1619977 342952645 /nfs/dbraw/zinc/95/26/45/342952645.db2.gz KEWOROKNYKKUFU-ZETCQYMHSA-N 0 0 190.202 0.178 40 0 ACABRN Cc1cccc(OC[C@@H](O)CO)c1 1621836 342952703 /nfs/dbraw/zinc/95/27/03/342952703.db2.gz GIIBAUDXEXFBHL-VIFPVBQESA-N 0 0 182.219 0.727 40 0 ACABRN C[C@H]1CC(=O)N(c2cccc(N)c2)N1 1628460 342952980 /nfs/dbraw/zinc/95/29/80/342952980.db2.gz BNKIEHGYZYBDOL-ZETCQYMHSA-N 0 0 191.234 0.899 40 0 ACABRN NC(=O)c1cccc(NC=O)c1 1632603 342953056 /nfs/dbraw/zinc/95/30/56/342953056.db2.gz WXYAXNJJSMYZGM-UHFFFAOYSA-N 0 0 164.164 0.354 40 0 ACABRN NC(=O)c1ccc(NC=O)cc1 1632604 342953117 /nfs/dbraw/zinc/95/31/17/342953117.db2.gz MEEUIUBGDYVLCV-UHFFFAOYSA-N 0 0 164.164 0.354 40 0 ACABRN CCCCOC(=O)[C@@H](O)CF 1627119 342953140 /nfs/dbraw/zinc/95/31/40/342953140.db2.gz RBBWJRYTJUGTFY-LURJTMIESA-N 0 0 164.176 0.660 40 0 ACABRN CCCCCNC(=O)[C@@H](C)O 1641143 342953789 /nfs/dbraw/zinc/95/37/89/342953789.db2.gz CBHYPXXMQKAMNM-SSDOTTSWSA-N 0 0 159.229 0.674 40 0 ACABRN CC1(C)OC[C@H](CCCO)O1 1641746 342953895 /nfs/dbraw/zinc/95/38/95/342953895.db2.gz BSLDYXOPGSOQGZ-ZETCQYMHSA-N 0 0 160.213 0.910 40 0 ACABRN COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2=O 1642128 342953897 /nfs/dbraw/zinc/95/38/97/342953897.db2.gz JSISJOWGBCKCEN-VOQCIKJUSA-N 0 0 166.176 0.240 40 0 ACABRN C[C@H](O)C[C@@H](C)CO 1648171 342953999 /nfs/dbraw/zinc/95/39/99/342953999.db2.gz PNJNLCNHYSWUPT-RITPCOANSA-N 0 0 118.176 0.386 40 0 ACABRN CC1(C)OC(=O)C(C)(C)OC1=O 1643551 342954024 /nfs/dbraw/zinc/95/40/24/342954024.db2.gz GZYXPXGNODDCBD-UHFFFAOYSA-N 0 0 172.180 0.644 40 0 ACABRN Cc1n[nH]c(=O)n1C1CC1 1645401 342954081 /nfs/dbraw/zinc/95/40/81/342954081.db2.gz OLMQFIGUQCDKMI-UHFFFAOYSA-N 0 0 139.158 0.215 40 0 ACABRN C[C@H](O)C[C@H](C)CO 1648170 342954089 /nfs/dbraw/zinc/95/40/89/342954089.db2.gz PNJNLCNHYSWUPT-WDSKDSINSA-N 0 0 118.176 0.386 40 0 ACABRN C[C@H](CO)C[C@@H](C)O 1648168 342954112 /nfs/dbraw/zinc/95/41/12/342954112.db2.gz PNJNLCNHYSWUPT-NTSWFWBYSA-N 0 0 118.176 0.386 40 0 ACABRN Cc1n[nH]c(=O)n1Nc1ccccc1 1645404 342954124 /nfs/dbraw/zinc/95/41/24/342954124.db2.gz UKYSDDJUIYHEHO-UHFFFAOYSA-N 0 0 190.206 0.755 40 0 ACABRN CNC(=O)OC(C)C 1652023 342954334 /nfs/dbraw/zinc/95/43/34/342954334.db2.gz ZLQUUMARLOVRLO-UHFFFAOYSA-N 0 0 117.148 0.751 40 0 ACABRN CCn1cnc2cncnc21 1653120 342954414 /nfs/dbraw/zinc/95/44/14/342954414.db2.gz LXOLKJDDCPMPIO-UHFFFAOYSA-N 0 0 148.169 0.846 40 0 ACABRN CC(C)Nc1n[nH]c(=O)n1C(C)C 1652589 342954478 /nfs/dbraw/zinc/95/44/78/342954478.db2.gz GHWBEQHKDWCYSR-UHFFFAOYSA-N 0 0 184.243 0.973 40 0 ACABRN O=c1onc2c3ccccc3ncn12 1650457 342954553 /nfs/dbraw/zinc/95/45/53/342954553.db2.gz IPISHVIJAOGTDA-UHFFFAOYSA-N 0 0 187.158 0.836 40 0 ACABRN Cc1nnc2scnn12 1657455 342954755 /nfs/dbraw/zinc/95/47/55/342954755.db2.gz JWHXNUPDCVKZNT-UHFFFAOYSA-N 0 0 140.171 0.494 40 0 ACABRN C[C@H]1C[C@H](C)C(=O)NC1=O 1657463 342954777 /nfs/dbraw/zinc/95/47/77/342954777.db2.gz ZEXPHTSQVNXUCZ-WHFBIAKZSA-N 0 0 141.170 0.305 40 0 ACABRN CC1(C(N)=O)CCC1 1661093 342954779 /nfs/dbraw/zinc/95/47/79/342954779.db2.gz WTDXUNSUFAVZIX-UHFFFAOYSA-N 0 0 113.160 0.662 40 0 ACABRN Cc1nn2cnnc2s1 1657454 342954792 /nfs/dbraw/zinc/95/47/92/342954792.db2.gz BCCIKPWVOWPMOH-UHFFFAOYSA-N 0 0 140.171 0.494 40 0 ACABRN CC1(C)C[C@H](O)C[C@@H](O)C1 1662506 342955127 /nfs/dbraw/zinc/95/51/27/342955127.db2.gz LDJFUTSVFHJIAC-RNFRBKRXSA-N 0 0 144.214 0.918 40 0 ACABRN CNC(=O)Oc1cc(C)c[n+]([O-])c1 1665386 342955140 /nfs/dbraw/zinc/95/51/40/342955140.db2.gz MQHTYCJHYMLJSU-UHFFFAOYSA-N 0 0 182.179 0.347 40 0 ACABRN CC[C@H]1CCC[C@@]12NC(=O)NC2=O 1665158 342955148 /nfs/dbraw/zinc/95/51/48/342955148.db2.gz VJXHIENFTGBOEC-IMTBSYHQSA-N 0 0 182.223 0.775 40 0 ACABRN Cc1nc2nc(N)[nH]c(=S)c2[nH]1 1670866 342956427 /nfs/dbraw/zinc/95/64/27/342956427.db2.gz VFPBXHBKDUKYRE-UHFFFAOYSA-N 0 0 181.224 0.906 40 0 ACABRN Cc1nc(C)c(C(N)=O)s1 1671164 342956432 /nfs/dbraw/zinc/95/64/32/342956432.db2.gz BEVWMRQFVUOPJT-UHFFFAOYSA-N 0 0 156.210 0.859 40 0 ACABRN CC(C)OC(=O)NCCO 1675243 342956736 /nfs/dbraw/zinc/95/67/36/342956736.db2.gz KPWMXNWYTJLSTC-UHFFFAOYSA-N 0 0 147.174 0.113 40 0 ACABRN CC(C)c1nc(N)nc(N)n1 1673373 342956762 /nfs/dbraw/zinc/95/67/62/342956762.db2.gz OOEGQLPPMITCBZ-UHFFFAOYSA-N 0 0 153.189 0.159 40 0 ACABRN CC(C)OCCOCCO 1673346 342956876 /nfs/dbraw/zinc/95/68/76/342956876.db2.gz HRWADRITRNUCIY-UHFFFAOYSA-N 0 0 148.202 0.420 40 0 ACABRN CCCCCc1cc(=O)[nH]c(=O)[nH]1 1674539 342956907 /nfs/dbraw/zinc/95/69/07/342956907.db2.gz CPIVDBMTUAMXRD-UHFFFAOYSA-N 0 0 182.223 0.796 40 0 ACABRN CC(C)OC(=O)N1CCOCC1 1675241 342956917 /nfs/dbraw/zinc/95/69/17/342956917.db2.gz MEDWVADLUJVVPN-UHFFFAOYSA-N 0 0 173.212 0.864 40 0 in-vitro ACABRN CC(C)SC[C@@H]([NH3+])C(=O)[O-] 1675883 342957118 /nfs/dbraw/zinc/95/71/18/342957118.db2.gz RYSXZQIOOACQRG-RXMQYKEDSA-N 0 0 163.242 0.540 40 0 ACABRN CN(C)c1ccnc(N(C)C)n1 1677581 342957138 /nfs/dbraw/zinc/95/71/38/342957138.db2.gz FUZLRTGGPPIBJQ-UHFFFAOYSA-N 0 0 166.228 0.609 40 0 ACABRN CC[C@]1(C)C(=O)NC(=O)N1C(C)=O 1678993 342957628 /nfs/dbraw/zinc/95/76/28/342957628.db2.gz TUPNGYUJARITCA-MRVPVSSYSA-N 0 0 184.195 0.253 40 0 ACABRN CCC(C)(C)NC(N)=O 1680024 342957660 /nfs/dbraw/zinc/95/76/60/342957660.db2.gz OVUWGANMOQIFHZ-UHFFFAOYSA-N 0 0 130.191 0.843 40 0 ACABRN C[C@H]1C[C@@H](O)CC(=O)O1 1679584 342957684 /nfs/dbraw/zinc/95/76/84/342957684.db2.gz KKZQBMBBMJKIRQ-CRCLSJGQSA-N 0 0 130.143 0.073 40 0 endogenous,in-man ACABRN CN(C)c1ncnc2c1ncn2C 1680633 342957701 /nfs/dbraw/zinc/95/77/01/342957701.db2.gz GQKLJZOIXKFFQC-UHFFFAOYSA-N 0 0 177.211 0.429 40 0 ACABRN Cc1cc(C)n2nnnc2c1 1683875 342957852 /nfs/dbraw/zinc/95/78/52/342957852.db2.gz NONKMRCMXQOWPT-UHFFFAOYSA-N 0 0 148.169 0.741 40 0 ACABRN CCc1c(N)nc(N)nc1Cl 1681575 342957875 /nfs/dbraw/zinc/95/78/75/342957875.db2.gz UCDQDJHCMHTYQI-UHFFFAOYSA-N 0 0 172.619 0.857 40 0 ACABRN C[C@H]1CS(=O)(=O)C[C@H](C)O1 1682815 342957881 /nfs/dbraw/zinc/95/78/81/342957881.db2.gz BYFBUKDTCFHYTP-WDSKDSINSA-N 0 0 164.226 0.208 40 0 ACABRN CCC(=O)C(OC)OC 1681745 342958074 /nfs/dbraw/zinc/95/80/74/342958074.db2.gz VPNPSLGQCITHEP-UHFFFAOYSA-N 0 0 132.159 0.584 40 0 ACABRN CCCN1C(=O)CCC1=O 1681904 342958076 /nfs/dbraw/zinc/95/80/76/342958076.db2.gz BTNMOVUCMBMKNZ-UHFFFAOYSA-N 0 0 141.170 0.545 40 0 ACABRN CCCCn1ccc(=O)[nH]c1=O 1685634 342958247 /nfs/dbraw/zinc/95/82/47/342958247.db2.gz MUEKJTHBUFFNQY-UHFFFAOYSA-N 0 0 168.196 0.337 40 0 ACABRN CCCCCOC(=O)NCCO 1686351 342958294 /nfs/dbraw/zinc/95/82/94/342958294.db2.gz NVXQKGYKQTXVCL-UHFFFAOYSA-N 0 0 175.228 0.895 40 0 ACABRN Cc1nn(C)c(=S)[nH]c1=O 1686838 342958493 /nfs/dbraw/zinc/95/84/93/342958493.db2.gz CMWCHDNPDHNJGM-UHFFFAOYSA-N 0 0 157.198 0.146 40 0 ACABRN CCCNC=O 1687323 342958722 /nfs/dbraw/zinc/95/87/22/342958722.db2.gz SUUDTPGCUKBECW-UHFFFAOYSA-N 0 0 87.122 0.142 40 0 ACABRN CC(C)c1cc(=O)[nH]c(=O)[nH]1 1689130 342958735 /nfs/dbraw/zinc/95/87/35/342958735.db2.gz QPIMNPVKIBHLPU-UHFFFAOYSA-N 0 0 154.169 0.187 40 0 ACABRN CN(C=O)c1ccc(N(C)C=O)cc1 1688174 342958740 /nfs/dbraw/zinc/95/87/40/342958740.db2.gz LVCDBHZOCHRHCQ-UHFFFAOYSA-N 0 0 192.218 0.872 40 0 ACABRN CCCCC[NH2+]CC(=O)[O-] 1687624 342958824 /nfs/dbraw/zinc/95/88/24/342958824.db2.gz AHLFJIALFLSDAQ-UHFFFAOYSA-N 0 0 145.202 0.851 40 0 ACABRN CC(C)c1[nH]c(=O)[nH]c(=O)c1Cl 1689133 342958826 /nfs/dbraw/zinc/95/88/26/342958826.db2.gz OXHLDKBZNVYAHH-UHFFFAOYSA-N 0 0 188.614 0.840 40 0 ACABRN Cc1cc(C)c2cnnn2n1 1690429 342959032 /nfs/dbraw/zinc/95/90/32/342959032.db2.gz BCCHDJFWZYQIES-UHFFFAOYSA-N 0 0 148.169 0.741 40 0 ACABRN CN(C)C(=O)O[C@H]1CCC[N@H+](C)C1 1693000 342959413 /nfs/dbraw/zinc/95/94/13/342959413.db2.gz AOZLXUSJCLULOD-QMMMGPOBSA-N 0 0 186.255 0.779 40 0 ACABRN Cc1nc(CON)cs1 1692721 342959252 /nfs/dbraw/zinc/95/92/52/342959252.db2.gz HNXXZLPFZCYZNE-UHFFFAOYSA-N 0 0 144.199 0.842 40 0 ACABRN CC([C@H](C)O)[C@H](C)O 1693929 342959320 /nfs/dbraw/zinc/95/93/20/342959320.db2.gz RBQLGIKHSXQZTB-WDSKDSINSA-N 0 0 118.176 0.384 40 0 ACABRN CC([C@@H](C)O)[C@@H](C)O 1693926 342959446 /nfs/dbraw/zinc/95/94/46/342959446.db2.gz RBQLGIKHSXQZTB-PHDIDXHHSA-N 0 0 118.176 0.384 40 0 ACABRN CCCCCN1C(=O)CNC1=O 1695290 342959685 /nfs/dbraw/zinc/95/96/85/342959685.db2.gz YBHLHTLUDCGLJV-UHFFFAOYSA-N 0 0 170.212 0.728 40 0 ACABRN Cc1cn([C@H]2CCCO2)c(=O)[nH]c1=O 1697911 342960006 /nfs/dbraw/zinc/96/00/06/342960006.db2.gz RAAYJODWWOGQAU-SSDOTTSWSA-N 0 0 196.206 0.154 40 0 ACABRN CCCCN(C)C=O 1698908 342960023 /nfs/dbraw/zinc/96/00/23/342960023.db2.gz MCZIJQYYIXXDDA-UHFFFAOYSA-N 0 0 115.176 0.875 40 0 ACABRN C[C@H](O)C(=O)Oc1ccccc1 1698261 342960078 /nfs/dbraw/zinc/96/00/78/342960078.db2.gz VJKGUHZEQQUQNR-ZETCQYMHSA-N 0 0 166.176 0.973 40 0 ACABRN CC(C)[C@@H]1[C@H](C(N)=O)C(=O)OC1(C)C 1701149 342960219 /nfs/dbraw/zinc/96/02/19/342960219.db2.gz YBXQYFMVYQQARJ-RNFRBKRXSA-N 0 0 199.250 0.696 40 0 ACABRN CC(C)[C@@H]1[C@@H](C(N)=O)C(=O)OC1(C)C 1701147 342960271 /nfs/dbraw/zinc/96/02/71/342960271.db2.gz YBXQYFMVYQQARJ-NKWVEPMBSA-N 0 0 199.250 0.696 40 0 ACABRN CC(C)[C@H]1[C@@H](C(N)=O)C(=O)OC1(C)C 1701146 342960328 /nfs/dbraw/zinc/96/03/28/342960328.db2.gz YBXQYFMVYQQARJ-BQBZGAKWSA-N 0 0 199.250 0.696 40 0 ACABRN C[C@H]1[C@H](C(N)=O)C(=O)OC1(C)C 1701144 342960426 /nfs/dbraw/zinc/96/04/26/342960426.db2.gz FTTNAEMJRWNKHM-CRCLSJGQSA-N 0 0 171.196 0.059 40 0 ACABRN C[C@H]1[C@@H](C(N)=O)C(=O)OC1(C)C 1701142 342960429 /nfs/dbraw/zinc/96/04/29/342960429.db2.gz FTTNAEMJRWNKHM-WHFBIAKZSA-N 0 0 171.196 0.059 40 0 ACABRN CC(C)[C@H]1[C@H](C(N)=O)C(=O)OC1(C)C 1701148 342960434 /nfs/dbraw/zinc/96/04/34/342960434.db2.gz YBXQYFMVYQQARJ-RQJHMYQMSA-N 0 0 199.250 0.696 40 0 ACABRN Cc1nnc2ccnn2c1C 1705111 342960659 /nfs/dbraw/zinc/96/06/59/342960659.db2.gz JHCGJBGPFZGLDQ-UHFFFAOYSA-N 0 0 148.169 0.741 40 0 ACABRN C[C@@]1(CO)CCCC1=O 1709953 342960858 /nfs/dbraw/zinc/96/08/58/342960858.db2.gz AUALHRBQAJTKPR-ZETCQYMHSA-N 0 0 128.171 0.738 40 0 ACABRN CC[C@H](C)[C@H]([NH3+])P(=O)([O-])[O-] 1707649 342960913 /nfs/dbraw/zinc/96/09/13/342960913.db2.gz NOQKPEWLSMCOFU-CRCLSJGQSA-N 0 0 167.145 0.495 40 0 ACABRN CC[C@H](C)[C@@H]([NH3+])P(=O)([O-])[O-] 1707647 342961054 /nfs/dbraw/zinc/96/10/54/342961054.db2.gz NOQKPEWLSMCOFU-WHFBIAKZSA-N 0 0 167.145 0.495 40 0 ACABRN CC(C)[C@@H]([NH3+])P(=O)([O-])[O-] 1707644 342961061 /nfs/dbraw/zinc/96/10/61/342961061.db2.gz DGSLPJDIFKVSIB-BYPYZUCNSA-N 0 0 153.118 0.105 40 0 ACABRN CNC(=[NH2+])Nc1ccc(C(=O)[O-])cc1 1711372 342961270 /nfs/dbraw/zinc/96/12/70/342961270.db2.gz PENAWPNXAHVARH-UHFFFAOYSA-N 0 0 193.206 0.951 40 0 ACABRN C[C@H](O)CC(C)(C)NC(=O)[C@H](C)O 1712699 342961304 /nfs/dbraw/zinc/96/13/04/342961304.db2.gz WZROOTHWRPLSTR-BQBZGAKWSA-N 0 0 189.255 0.033 40 0 ACABRN CCCCNC(=O)[C@@H](C)O 1712685 342961310 /nfs/dbraw/zinc/96/13/10/342961310.db2.gz YYPXVBKQCDCNCD-ZCFIWIBFSA-N 0 0 145.202 0.284 40 0 ACABRN C[C@H](O)CC(C)(C)NC(=O)[C@@H](C)O 1712697 342961376 /nfs/dbraw/zinc/96/13/76/342961376.db2.gz WZROOTHWRPLSTR-NKWVEPMBSA-N 0 0 189.255 0.033 40 0 ACABRN C[C@H](O)CSC[C@H](C)O 1712620 342961427 /nfs/dbraw/zinc/96/14/27/342961427.db2.gz WGLYLHNRGWWZMW-WDSKDSINSA-N 0 0 150.243 0.481 40 0 ACABRN CC[C@H](C)NC(=O)[C@H](C)O 1712689 342961437 /nfs/dbraw/zinc/96/14/37/342961437.db2.gz XTJWSVJLAUEUCQ-WDSKDSINSA-N 0 0 145.202 0.282 40 0 ACABRN CC1(C2OCCO2)OCCO1 1717542 342961890 /nfs/dbraw/zinc/96/18/90/342961890.db2.gz JCQGXDIZUJDVNB-UHFFFAOYSA-N 0 0 160.169 0.122 40 0 ACABRN CC1(C)C(=O)N[C@]2(O)CCC[C@@H]12 1721083 342961975 /nfs/dbraw/zinc/96/19/75/342961975.db2.gz LEFDYJPVOYDZDZ-RCOVLWMOSA-N 0 0 169.224 0.631 40 0 ACABRN C[C@@]12OCC[C@@H]1CC(=O)O2 1721538 342962290 /nfs/dbraw/zinc/96/22/90/342962290.db2.gz VXZDWZVYCGMRHB-VDTYLAMSSA-N 0 0 142.154 0.686 40 0 ACABRN CC(C)[N@@H+]1CC[C@@H]1C(=O)[O-] 1722220 342962335 /nfs/dbraw/zinc/96/23/35/342962335.db2.gz QXSMFOUJZBBPIV-ZCFIWIBFSA-N 0 0 143.186 0.554 40 0 ACABRN CC1(C)C(=O)N[C@]2(O)CCC[C@H]12 1721085 342962356 /nfs/dbraw/zinc/96/23/56/342962356.db2.gz LEFDYJPVOYDZDZ-MUWHJKNJSA-N 0 0 169.224 0.631 40 0 ACABRN CC1(C)C(=O)N[C@@]2(O)CCC[C@H]12 1721086 342962398 /nfs/dbraw/zinc/96/23/98/342962398.db2.gz LEFDYJPVOYDZDZ-HZGVNTEJSA-N 0 0 169.224 0.631 40 0 ACABRN CCc1nc2c(N)ncnc2o1 1723115 342962413 /nfs/dbraw/zinc/96/24/13/342962413.db2.gz WSCPSTMILVUWJZ-UHFFFAOYSA-N 0 0 164.168 0.762 40 0 ACABRN C[C@]12OCC[C@@H]1CC(=O)O2 1721539 342962439 /nfs/dbraw/zinc/96/24/39/342962439.db2.gz VXZDWZVYCGMRHB-IYSWYEEDSA-N 0 0 142.154 0.686 40 0 ACABRN CCn1c(=O)oc2ccccc2c1=O 1724297 342962460 /nfs/dbraw/zinc/96/24/60/342962460.db2.gz NQWCQSBMFZDDIJ-UHFFFAOYSA-N 0 0 191.186 0.975 40 0 ACABRN CN(Cc1ccccc1)C(N)N=N 1723328 342962468 /nfs/dbraw/zinc/96/24/68/342962468.db2.gz IAMWIRZHUAYUCW-UHFFFAOYSA-N 0 0 178.239 0.516 40 0 ACABRN Cc1nc2c(N)ncnc2o1 1723114 342962514 /nfs/dbraw/zinc/96/25/14/342962514.db2.gz NEVSXJRPMXLBPO-UHFFFAOYSA-N 0 0 150.141 0.508 40 0 ACABRN CCCCSC[C@H]([NH3+])C(=O)[O-] 1724846 342962797 /nfs/dbraw/zinc/96/27/97/342962797.db2.gz FFGXHYXBEDRCNM-LURJTMIESA-N 0 0 177.269 0.932 40 0 ACABRN Cc1cc(=O)c(O)c(N(C)C)o1 1730224 342962801 /nfs/dbraw/zinc/96/28/01/342962801.db2.gz NYRONUWDHYJIKK-UHFFFAOYSA-N 0 0 169.180 0.720 40 0 ACABRN Cc1nc(Cl)c(C(N)=O)nc1C 1724922 342962874 /nfs/dbraw/zinc/96/28/74/342962874.db2.gz XFAUBPWLRHIBBQ-UHFFFAOYSA-N 0 0 185.614 0.846 40 0 ACABRN CN(C)CSCCO 1733724 342962962 /nfs/dbraw/zinc/96/29/62/342962962.db2.gz PSXQPTBGOQHFNP-UHFFFAOYSA-N 0 0 135.232 0.231 40 0 ACABRN Cc1cc(=O)ncn1C 1733143 342963100 /nfs/dbraw/zinc/96/31/00/342963100.db2.gz YYVFIMAAXDJQCD-UHFFFAOYSA-N 0 0 124.143 0.089 40 0 ACABRN C[NH+](C)/C=C/C(=O)[O-] 1732818 342963107 /nfs/dbraw/zinc/96/31/07/342963107.db2.gz NKNBYFBSHOGEKE-ONEGZZNKSA-N 0 0 115.132 0.146 40 0 ACABRN CN(C)/C=C1\CCOC1=O 1735077 342963160 /nfs/dbraw/zinc/96/31/60/342963160.db2.gz TVGHSXBYKSMSHY-AATRIKPKSA-N 0 0 141.170 0.379 40 0 ACABRN C[C@H](O)C[C@@H]1CC(=O)CCC1=O 1744431 342963296 /nfs/dbraw/zinc/96/32/96/342963296.db2.gz XVXYQQCIFJZOLO-NKWVEPMBSA-N 0 0 170.208 0.696 40 0 ACABRN Cc1ccc(C(=O)NC(N)=O)cc1 1737720 342963328 /nfs/dbraw/zinc/96/33/28/342963328.db2.gz BPHRPPOQCQPNMB-UHFFFAOYSA-N 0 0 178.191 0.804 40 0 ACABRN C[C@H](CCF)[C@H]([NH3+])C(=O)[O-] 1743349 342963352 /nfs/dbraw/zinc/96/33/52/342963352.db2.gz OWFHUNKSJOHTHB-UHNVWZDZSA-N 0 0 149.165 0.394 40 0 ACABRN C[C@H](O)C[C@H]1CC(=O)CCC1=O 1744428 342963392 /nfs/dbraw/zinc/96/33/92/342963392.db2.gz XVXYQQCIFJZOLO-BQBZGAKWSA-N 0 0 170.208 0.696 40 0 ACABRN CN(C)P1OCCO1 1737332 342963431 /nfs/dbraw/zinc/96/34/31/342963431.db2.gz HVISNWPSAWHOMX-UHFFFAOYSA-N 0 0 135.103 0.822 40 0 ACABRN C[C@H](CCF)[C@@H]([NH3+])C(=O)[O-] 1743354 342963521 /nfs/dbraw/zinc/96/35/21/342963521.db2.gz OWFHUNKSJOHTHB-RFZPGFLSSA-N 0 0 149.165 0.394 40 0 ACABRN CNC(=O)Oc1ccccc1C(N)=O 1739416 342963547 /nfs/dbraw/zinc/96/35/47/342963547.db2.gz ZSHISDKLDKCVIO-UHFFFAOYSA-N 0 0 194.190 0.504 40 0 ACABRN CC[C@H]1S[C@H](C)C(=O)NC1=O 1751595 342963735 /nfs/dbraw/zinc/96/37/35/342963735.db2.gz BKYQVICWYFBILE-RFZPGFLSSA-N 0 0 173.237 0.543 40 0 ACABRN C[C@H](O)C[C@@H](O)C[C@@H]1CCCO1 1758773 342964092 /nfs/dbraw/zinc/96/40/92/342964092.db2.gz UMLZIRVYKWDEPM-YIZRAAEISA-N 0 0 174.240 0.687 40 0 ACABRN Cc1nc2nccnc2[nH]1 1761937 342964108 /nfs/dbraw/zinc/96/41/08/342964108.db2.gz JIHDDMXKBQBWHG-UHFFFAOYSA-N 0 0 134.142 0.661 40 0 ACABRN C[C@@]1(O)CCC[C@@]1(C)O 1758762 342964159 /nfs/dbraw/zinc/96/41/59/342964159.db2.gz IICHVFLQUNQPON-RNFRBKRXSA-N 0 0 130.187 0.672 40 0 ACABRN CCCNC(=O)/C=C/C(=O)NCCC 1763844 342964186 /nfs/dbraw/zinc/96/41/86/342964186.db2.gz LGGLBESHUDPAEE-AATRIKPKSA-N 0 0 198.266 0.595 40 0 ACABRN O=c1occ(Cl)o1 1760795 342964200 /nfs/dbraw/zinc/96/42/00/342964200.db2.gz RRWXPLXCOVOCBQ-UHFFFAOYSA-N 0 0 120.491 0.886 40 0 ACABRN C[C@]1(O)CCC[C@]1(C)O 1758760 342964225 /nfs/dbraw/zinc/96/42/25/342964225.db2.gz IICHVFLQUNQPON-BQBZGAKWSA-N 0 0 130.187 0.672 40 0 ACABRN C[C@]1(O)CCC[C@H]1O 1758766 342964244 /nfs/dbraw/zinc/96/42/44/342964244.db2.gz CVZBNRSGTBIHPO-RITPCOANSA-N 0 0 116.160 0.282 40 0 ACABRN C[C@@]1(O)CCC[C@@H]1O 1758768 342964251 /nfs/dbraw/zinc/96/42/51/342964251.db2.gz CVZBNRSGTBIHPO-NTSWFWBYSA-N 0 0 116.160 0.282 40 0 ACABRN CCC1(CC)N=C2OCCN2C1=O 1766997 342964422 /nfs/dbraw/zinc/96/44/22/342964422.db2.gz QSHLXRKSJURKNO-UHFFFAOYSA-N 0 0 182.223 0.774 40 0 ACABRN CC(C)n1ncc2c(N)ncnc21 1769034 342964431 /nfs/dbraw/zinc/96/44/31/342964431.db2.gz SATDXXCPAMBXAH-UHFFFAOYSA-N 0 0 177.211 0.989 40 0 ACABRN C[C@H](O)CC[C@H](O)CCCO 1769344 342964435 /nfs/dbraw/zinc/96/44/35/342964435.db2.gz VPJIDASIZYCWGX-JGVFFNPUSA-N 0 0 162.229 0.281 40 0 ACABRN CCCCCC(=O)Nc1nnn(C)n1 1841726 342964893 /nfs/dbraw/zinc/96/48/93/342964893.db2.gz DUGSHONLBCGPIY-UHFFFAOYSA-N 0 0 197.242 0.729 40 0 ACABRN Cc1c(C)[n+]([O-])c(C)c(C)[n+]1[O-] 1842822 342964919 /nfs/dbraw/zinc/96/49/19/342964919.db2.gz JGDKFQZZRSSDPH-UHFFFAOYSA-N 0 0 168.196 0.187 40 0 ACABRN CCCCNC(=O)[C@H](C)OC(C)=O 1845609 342964962 /nfs/dbraw/zinc/96/49/62/342964962.db2.gz WCNCPOAGGIARED-ZETCQYMHSA-N 0 0 187.239 0.854 40 0 ACABRN CCCCC(=O)Nc1nnn(C)n1 1858099 342965083 /nfs/dbraw/zinc/96/50/83/342965083.db2.gz BCVYIYDYDYYTKU-UHFFFAOYSA-N 0 0 183.215 0.339 40 0 ACABRN CC(C)SC[C@H]([NH3+])C(=O)[O-] 1868595 342965618 /nfs/dbraw/zinc/96/56/18/342965618.db2.gz RYSXZQIOOACQRG-YFKPBYRVSA-N 0 0 163.242 0.540 40 0 ACABRN Cc1ccnc(NC(N)=O)n1 1852068 342965273 /nfs/dbraw/zinc/96/52/73/342965273.db2.gz KLSWIDXOYICEJH-UHFFFAOYSA-N 0 0 152.157 0.276 40 0 ACABRN CN(C)C1=NC1(C)C 1872110 342965402 /nfs/dbraw/zinc/96/54/02/342965402.db2.gz OQEINIBVOPRVOG-UHFFFAOYSA-N 0 0 112.176 0.739 40 0 ACABRN CC1OCC(C)(CO)CO1 1871763 342965429 /nfs/dbraw/zinc/96/54/29/342965429.db2.gz FBLMWUZHKAKZGG-UHFFFAOYSA-N 0 0 146.186 0.378 40 0 ACABRN C[C@H]1COC[C@H](C)OCO1 1871770 342965513 /nfs/dbraw/zinc/96/55/13/342965513.db2.gz IRRABYCEHSEWRH-BQBZGAKWSA-N 0 0 146.186 0.784 40 0 ACABRN CC(C)c1nsc(N)c1C(N)=O 1866184 342965647 /nfs/dbraw/zinc/96/56/47/342965647.db2.gz XHGVDHOYORGAQN-UHFFFAOYSA-N 0 0 185.252 0.948 40 0 ACABRN CNC(=O)Nc1nccs1 2024849 342967238 /nfs/dbraw/zinc/96/72/38/342967238.db2.gz WQGNGYZSNIXOHK-UHFFFAOYSA-N 0 0 157.198 0.894 40 0 ACABRN Cc1c(N)nc(F)nc1F 2025696 342967317 /nfs/dbraw/zinc/96/73/17/342967317.db2.gz IMYRPCPDMYXOIC-UHFFFAOYSA-N 0 0 145.112 0.645 40 0 ACABRN CN(C)C(=O)OCn1ccnc1 2029305 342967559 /nfs/dbraw/zinc/96/75/59/342967559.db2.gz NWQCSLYBHXHLMI-UHFFFAOYSA-N 0 0 169.184 0.539 40 0 ACABRN CC1=CC[C@H](C(=O)[O-])C[NH2+]1 2028899 342967610 /nfs/dbraw/zinc/96/76/10/342967610.db2.gz DPTLXNUULKTIPG-LURJTMIESA-N 0 0 141.170 0.584 40 0 ACABRN Cc1nc(N)nc2c1CC[C@@H](O)S2 2035545 342967993 /nfs/dbraw/zinc/96/79/93/342967993.db2.gz PIHUGIWDQMUROZ-LURJTMIESA-N 0 0 197.263 0.724 40 0 ACABRN CC[C@@H]1C=CC(=O)O1 2038651 342968170 /nfs/dbraw/zinc/96/81/70/342968170.db2.gz GOUILHYTHSOMQJ-RXMQYKEDSA-N 0 0 112.128 0.878 40 0 in-vitro ACABRN C[C@H]1CCO1 2038831 342968319 /nfs/dbraw/zinc/96/83/19/342968319.db2.gz FZIIBDOXPQOKBP-BYPYZUCNSA-N 0 0 72.107 0.795 40 0 in-vitro ACABRN CC[C@H]1C=CC(=O)O1 2038650 342968347 /nfs/dbraw/zinc/96/83/47/342968347.db2.gz GOUILHYTHSOMQJ-YFKPBYRVSA-N 0 0 112.128 0.878 40 0 in-vitro ACABRN CC[C@@]1(C)C(=O)NC(=O)N1C(C)=O 2045019 342969324 /nfs/dbraw/zinc/96/93/24/342969324.db2.gz TUPNGYUJARITCA-QMMMGPOBSA-N 0 0 184.195 0.253 40 0 ACABRN Cc1cccc(OC[C@H](O)CO)c1 2045746 342969418 /nfs/dbraw/zinc/96/94/18/342969418.db2.gz GIIBAUDXEXFBHL-SECBINFHSA-N 0 0 182.219 0.727 40 0 ACABRN C[C@H]1OC(C)(C)NC1=O 2048374 342969566 /nfs/dbraw/zinc/96/95/66/342969566.db2.gz KTJRPRZOBUEZNL-SCSAIBSYSA-N 0 0 129.159 0.257 40 0 ACABRN C[C@H]1CCC[NH2+][C@H]1C(=O)[O-] 2244279 342971160 /nfs/dbraw/zinc/97/11/60/342971160.db2.gz BGYDRACYCBSXEE-NTSWFWBYSA-N 0 0 143.186 0.459 40 0 in-vitro ACABRN CCCCOC(=O)C(C)=O 2507111 342973062 /nfs/dbraw/zinc/97/30/62/342973062.db2.gz ZAZUOXBHFXAWMD-UHFFFAOYSA-N 0 0 144.170 0.919 40 0 ACABRN CC(C)[C@@H]1COC(=S)N1 2510148 342973407 /nfs/dbraw/zinc/97/34/07/342973407.db2.gz CIRDXQWBLPPFPN-YFKPBYRVSA-N 0 0 145.227 0.916 40 0 ACABRN Cc1[nH]c(=S)nc2nc[nH]c12 2524736 342974267 /nfs/dbraw/zinc/97/42/67/342974267.db2.gz RETZWTMHXMVXSV-UHFFFAOYSA-N 0 0 166.209 0.950 40 0 ACABRN Cc1cc(C)n(Cn2ccc(N)n2)n1 2535111 342975025 /nfs/dbraw/zinc/97/50/25/342975025.db2.gz NGEKDFBVZGYBAC-UHFFFAOYSA-N 0 0 191.238 0.784 40 0 ACABRN CCCNC(=O)c1nn(C)cc1N 2537281 342975079 /nfs/dbraw/zinc/97/50/79/342975079.db2.gz MTZHIXYAVHPCBS-UHFFFAOYSA-N 0 0 182.227 0.142 40 0 ACABRN Cc1cnn(Cn2ccc(N)n2)c1 2535113 342975109 /nfs/dbraw/zinc/97/51/09/342975109.db2.gz FOEWCYQHZUEJKL-UHFFFAOYSA-N 0 0 177.211 0.476 40 0 ACABRN Cc1nn(Cn2cccn2)c(C)c1N 2535134 342975177 /nfs/dbraw/zinc/97/51/77/342975177.db2.gz JRRBFDLQTGANCK-UHFFFAOYSA-N 0 0 191.238 0.784 40 0 ACABRN Cc1cc(C)n(Cn2cc(N)cn2)n1 2535129 342975179 /nfs/dbraw/zinc/97/51/79/342975179.db2.gz NGYOLWNPNGNEAL-UHFFFAOYSA-N 0 0 191.238 0.784 40 0 ACABRN CC1(C)CO[C@@H]1CO 2540702 342975763 /nfs/dbraw/zinc/97/57/63/342975763.db2.gz RRGZEWCTGRLQTQ-RXMQYKEDSA-N 0 0 116.160 0.404 40 0 ACABRN CC(O)(CF)CF 2540271 342975781 /nfs/dbraw/zinc/97/57/81/342975781.db2.gz IPZWMUKQYSFOOD-UHFFFAOYSA-N 0 0 110.103 0.676 40 0 in-vitro ACABRN CCc1ccc(C(=O)C(O)O)cc1 2559762 342976693 /nfs/dbraw/zinc/97/66/93/342976693.db2.gz NXKKOTOAKVTNIN-UHFFFAOYSA-N 0 0 180.203 0.742 40 0 ACABRN Cc1cc[n+](F)c(S(=O)(=O)[O-])c1 2560098 342976880 /nfs/dbraw/zinc/97/68/80/342976880.db2.gz CZLMNRIAOUVXNU-UHFFFAOYSA-O 0 0 192.191 0.262 40 0 ACABRN CN(C)c1cc(F)nc(N(C)C)n1 2565600 342977351 /nfs/dbraw/zinc/97/73/51/342977351.db2.gz XEDAIGWIUSOOIC-UHFFFAOYSA-N 0 0 184.218 0.748 40 0 ACABRN Cc1ncoc1C(N)=O 2565730 342977387 /nfs/dbraw/zinc/97/73/87/342977387.db2.gz HBKBZJZRIWAICY-UHFFFAOYSA-N 0 0 126.115 0.082 40 0 ACABRN C[N@@H+]1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2 2569741 342977789 /nfs/dbraw/zinc/97/77/89/342977789.db2.gz HZGRVVUQEIBCMS-HTRCEHHLSA-N 0 0 167.208 0.864 40 0 biogenic,in-vitro ACABRN CCn1cc(C)c(=O)n(CC)c1=O 2571653 342978085 /nfs/dbraw/zinc/97/80/85/342978085.db2.gz UZYUKPJXAMAIRU-UHFFFAOYSA-N 0 0 182.223 0.358 40 0 ACABRN CC1CCN(C=O)CC1 2582061 342978726 /nfs/dbraw/zinc/97/87/26/342978726.db2.gz WCKITLGQGJSRBV-UHFFFAOYSA-N 0 0 127.187 0.875 40 0 ACABRN CC[C@@H](CC(=O)OC)C(=O)OC 2598098 342979004 /nfs/dbraw/zinc/97/90/04/342979004.db2.gz RZZLQHQXWZLBCJ-LURJTMIESA-N 0 0 174.196 0.749 40 0 ACABRN C[P@]1(=O)CCC(=O)O1 2584578 342979215 /nfs/dbraw/zinc/97/92/15/342979215.db2.gz LFMAOMQWCSTELR-MRVPVSSYSA-N 0 0 134.071 0.841 40 0 in-vitro ACABRN Cc1nn(C(F)F)c(C)c1C(N)=O 2785963 342980093 /nfs/dbraw/zinc/98/00/93/342980093.db2.gz VBZLTSYAKIIJBP-UHFFFAOYSA-N 0 0 189.165 0.994 40 0 ACABRN Cc1nn(CO)c2c1C(=O)CCC2 3172012 342981312 /nfs/dbraw/zinc/98/13/12/342981312.db2.gz MALUUDVNPCCLHX-UHFFFAOYSA-N 0 0 180.207 0.660 40 0 ACABRN CC1=NC(=O)C(C)(C)O1 3169830 342981438 /nfs/dbraw/zinc/98/14/38/342981438.db2.gz VEHMNUDPUBNUSF-UHFFFAOYSA-N 0 0 127.143 0.740 40 0 ACABRN CCCCNS(C)(=O)=O 3165208 342981544 /nfs/dbraw/zinc/98/15/44/342981544.db2.gz XXXZQWGEVVOWFW-UHFFFAOYSA-N 0 0 151.231 0.336 40 0 ACABRN Cc1csc(=N)n1C 3168181 342981572 /nfs/dbraw/zinc/98/15/72/342981572.db2.gz FXGYKMQCOANANN-UHFFFAOYSA-O 0 0 129.208 0.463 40 0 ACABRN Cc1ccsc1C(=O)OCC(N)=O 3270440 342981829 /nfs/dbraw/zinc/98/18/29/342981829.db2.gz LAGYDRPIGVPGSI-UHFFFAOYSA-N 0 0 199.231 0.699 40 0 ACABRN CCCNC(=O)NC 3603109 342982451 /nfs/dbraw/zinc/98/24/51/342982451.db2.gz XEQNRQBTAKVTJE-UHFFFAOYSA-N 0 0 116.164 0.325 40 0 ACABRN CCCC[C@@H](O)CCO 3616370 342982813 /nfs/dbraw/zinc/98/28/13/342982813.db2.gz HTXVEEVTGGCUNC-SSDOTTSWSA-N 0 0 132.203 0.920 40 0 ACABRN Cc1cc(C)c(N)nn1 3631901 342982869 /nfs/dbraw/zinc/98/28/69/342982869.db2.gz XYAZKWZBYYIWQY-UHFFFAOYSA-N 0 0 123.159 0.676 40 0 ACABRN CCCC[C@H](O)CCO 3616368 342982968 /nfs/dbraw/zinc/98/29/68/342982968.db2.gz HTXVEEVTGGCUNC-ZETCQYMHSA-N 0 0 132.203 0.920 40 0 ACABRN CC[C@H](C)c1nc(N)n[nH]1 3723206 342984046 /nfs/dbraw/zinc/98/40/46/342984046.db2.gz MSLQHPCPTQDLBO-BYPYZUCNSA-N 0 0 140.190 0.900 40 0 ACABRN Cc1cc[n+]([O-])cc1CO 3847500 342984658 /nfs/dbraw/zinc/98/46/58/342984658.db2.gz OWKUDMGNJLWMHN-UHFFFAOYSA-N 0 0 139.154 0.121 40 0 ACABRN CC1=C(C)[C@@H](O)OC1=O 3847997 342985018 /nfs/dbraw/zinc/98/50/18/342985018.db2.gz NVXHBLAEBCZZHH-YFKPBYRVSA-N 0 0 128.127 0.198 40 0 ACABRN Cc1cccc(O)c(O)c1=O 3851563 342984954 /nfs/dbraw/zinc/98/49/54/342984954.db2.gz CPNSHCHMSWIIAF-UHFFFAOYSA-N 0 0 152.149 0.766 40 0 ACABRN CC1=C(C)[C@H](O)OC1=O 3847998 342985026 /nfs/dbraw/zinc/98/50/26/342985026.db2.gz NVXHBLAEBCZZHH-RXMQYKEDSA-N 0 0 128.127 0.198 40 0 ACABRN CCc1no[n+]([O-])c1CC 3851477 342985091 /nfs/dbraw/zinc/98/50/91/342985091.db2.gz CEOKJCAWNSPOND-UHFFFAOYSA-N 0 0 142.158 0.433 40 0 ACABRN Cc1nn2c(C)nnc2s1 3848413 342985113 /nfs/dbraw/zinc/98/51/13/342985113.db2.gz YNPPBCSRZDSPHF-UHFFFAOYSA-N 0 0 154.198 0.803 40 0 ACABRN Cc1ccc(O)c(O)c(=O)c1 3851562 342985179 /nfs/dbraw/zinc/98/51/79/342985179.db2.gz LTYPWDAORXWBGR-UHFFFAOYSA-N 0 0 152.149 0.766 40 0 ACABRN Cc1ccnn1C(N)=O 3848319 342985195 /nfs/dbraw/zinc/98/51/95/342985195.db2.gz AXPDLWRIJDQUBT-UHFFFAOYSA-N 0 0 125.131 0.118 40 0 ACABRN Cc1cc(O)ccc1C[C@H]([NH3+])C(=O)[O-] 3881549 342985803 /nfs/dbraw/zinc/98/58/03/342985803.db2.gz AXEOMQHKTSGLGS-VIFPVBQESA-N 0 0 195.218 0.655 40 0 ACABRN C[C@@]1(O)C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O 4085776 342986925 /nfs/dbraw/zinc/98/69/25/342986925.db2.gz IFPNLJNFJQPXDA-CRVLAJNOSA-N 0 0 180.247 0.940 40 0 ACABRN C[C@@]1(O)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O 4085775 342987001 /nfs/dbraw/zinc/98/70/01/342987001.db2.gz IFPNLJNFJQPXDA-QFLRJNDWSA-N 0 0 180.247 0.940 40 0 ACABRN C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)O 4099947 342987384 /nfs/dbraw/zinc/98/73/84/342987384.db2.gz KJWYPJHLSVXIRM-YWIQKCBGSA-N 0 0 190.239 0.268 40 0 ACABRN CC1=C[C@@](O)(C(F)(F)F)NN1 4100298 342987401 /nfs/dbraw/zinc/98/74/01/342987401.db2.gz GMEGKYOTGGQNMZ-SCSAIBSYSA-N 0 0 168.118 0.607 40 0 ACABRN CNC(=O)c1ccco1 4099604 342987428 /nfs/dbraw/zinc/98/74/28/342987428.db2.gz MXGRCIBAPXPYMA-UHFFFAOYSA-N 0 0 125.127 0.639 40 0 ACABRN CC1=C[C@](O)(C(F)(F)F)NN1 4100299 342987536 /nfs/dbraw/zinc/98/75/36/342987536.db2.gz GMEGKYOTGGQNMZ-BYPYZUCNSA-N 0 0 168.118 0.607 40 0 ACABRN CCC(=O)N1CCN=C1SC 4119729 342987557 /nfs/dbraw/zinc/98/75/57/342987557.db2.gz FOVIGSYZYGZUDB-UHFFFAOYSA-N 0 0 172.253 0.958 40 0 ACABRN C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@@H](C)O 4099945 342987709 /nfs/dbraw/zinc/98/77/09/342987709.db2.gz KJWYPJHLSVXIRM-SOSBWXJGSA-N 0 0 190.239 0.268 40 0 ACABRN CC(C)[C@@H]1C[C@H](CO)NC1=O 4203200 342987882 /nfs/dbraw/zinc/98/78/82/342987882.db2.gz MZARDIUTIFMTSJ-RQJHMYQMSA-N 0 0 157.213 0.139 40 0 ACABRN CC(C)[C@@H]1C[C@@H](CO)NC1=O 4203202 342987916 /nfs/dbraw/zinc/98/79/16/342987916.db2.gz MZARDIUTIFMTSJ-BQBZGAKWSA-N 0 0 157.213 0.139 40 0 ACABRN CC(C)[C@H]1C[C@H](CO)NC1=O 4203201 342987950 /nfs/dbraw/zinc/98/79/50/342987950.db2.gz MZARDIUTIFMTSJ-RNFRBKRXSA-N 0 0 157.213 0.139 40 0 ACABRN CC(C)[C@H]1C[C@@H](CO)NC1=O 4203203 342987953 /nfs/dbraw/zinc/98/79/53/342987953.db2.gz MZARDIUTIFMTSJ-NKWVEPMBSA-N 0 0 157.213 0.139 40 0 ACABRN Cc1cccc([C@H]([NH3+])C(=O)[O-])n1 4202357 342988105 /nfs/dbraw/zinc/98/81/05/342988105.db2.gz MUCHIQLOMRSBSC-ZETCQYMHSA-N 0 0 166.180 0.474 40 0 ACABRN CC[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[O-] 4204080 342988364 /nfs/dbraw/zinc/98/83/64/342988364.db2.gz BLZJBHSEVGRBAJ-HTRCEHHLSA-N 0 0 157.213 0.707 40 0 ACABRN Cc1cccc([C@@H]([NH3+])C(=O)[O-])n1 4204130 342988612 /nfs/dbraw/zinc/98/86/12/342988612.db2.gz MUCHIQLOMRSBSC-SSDOTTSWSA-N 0 0 166.180 0.474 40 0 ACABRN CC[C@@H]1C[NH2+]C[C@]1(C)C(=O)[O-] 4204082 342988688 /nfs/dbraw/zinc/98/86/88/342988688.db2.gz BLZJBHSEVGRBAJ-SVRRBLITSA-N 0 0 157.213 0.707 40 0 ACABRN Cc1nc2ncnc(N)c2nc1C 4243472 342989334 /nfs/dbraw/zinc/98/93/34/342989334.db2.gz GRMUOCOPYREGEW-UHFFFAOYSA-N 0 0 175.195 0.619 40 0 ACABRN CN(C)c1ncnc2n[nH]cc12 4353395 342990930 /nfs/dbraw/zinc/99/09/30/342990930.db2.gz QWQODLSLHIZPTE-UHFFFAOYSA-N 0 0 163.184 0.419 40 0 ACABRN CN(C)P(C)(=O)N(C)C 4352582 342990854 /nfs/dbraw/zinc/99/08/54/342990854.db2.gz YRWJRJCUZYGLPN-UHFFFAOYSA-N 0 0 150.162 0.933 40 0 ACABRN Cc1[nH]nc2c(N)ncnc12 4353390 342990907 /nfs/dbraw/zinc/99/09/07/342990907.db2.gz CKQUGJFXOKFYKJ-UHFFFAOYSA-N 0 0 149.157 0.244 40 0 ACABRN Cc1[nH]nc2c(N(C)C)ncnc12 4353392 342990921 /nfs/dbraw/zinc/99/09/21/342990921.db2.gz JVWZMIBHARTBJO-UHFFFAOYSA-N 0 0 177.211 0.727 40 0 ACABRN CCCCN(N=O)C(N)=N[N+](=O)[O-] 4430180 342991913 /nfs/dbraw/zinc/99/19/13/342991913.db2.gz FJNCPBNCTRDXFB-UHFFFAOYSA-N 0 0 189.175 0.486 40 0 ACABRN CN1C(=O)NC2(CCCC2)C1=O 4429781 342991737 /nfs/dbraw/zinc/99/17/37/342991737.db2.gz HUNUBQWRKXDKMX-UHFFFAOYSA-N 0 0 168.196 0.481 40 0 ACABRN C[C@H](O)COC[C@H](C)OC[C@@H](C)O 4521900 342992173 /nfs/dbraw/zinc/99/21/73/342992173.db2.gz LEQCJROTXBYLEU-YIZRAAEISA-N 0 0 192.255 0.170 40 0 ACABRN CCCN(N=O)C(N)=N[N+](=O)[O-] 4522798 342992460 /nfs/dbraw/zinc/99/24/60/342992460.db2.gz PVVCHFOAZOVDRK-UHFFFAOYSA-N 0 0 175.148 0.096 40 0 in-vitro ACABRN CC1=NN(C(N)=O)C(C)(C)C1 4530442 342992622 /nfs/dbraw/zinc/99/26/22/342992622.db2.gz CXBWZJMJUREABJ-UHFFFAOYSA-N 0 0 155.201 0.925 40 0 ACABRN C[C@H]1C[C@H](C(=O)[O-])[NH2+][C@@H]1C 4683407 342994033 /nfs/dbraw/zinc/99/40/33/342994033.db2.gz KXOFWLUIYMOGME-KVQBGUIXSA-N 0 0 143.186 0.458 40 0 ACABRN C[C@H]1C[C@H](O)CC(=O)O1 4706057 342994051 /nfs/dbraw/zinc/99/40/51/342994051.db2.gz KKZQBMBBMJKIRQ-WHFBIAKZSA-N 0 0 130.143 0.073 40 0 endogenous,in-man ACABRN C[C@H](O)C[C@H](O)C[C@@H]1CCCO1 4683447 342994113 /nfs/dbraw/zinc/99/41/13/342994113.db2.gz UMLZIRVYKWDEPM-CIUDSAMLSA-N 0 0 174.240 0.687 40 0 ACABRN C[C@H]1C[C@@H](C(=O)[O-])[NH2+][C@@H]1C 4683409 342994145 /nfs/dbraw/zinc/99/41/45/342994145.db2.gz KXOFWLUIYMOGME-JKUQZMGJSA-N 0 0 143.186 0.458 40 0 ACABRN C[C@H]1CS[C@@H](C)C(=O)N1 4683510 342994261 /nfs/dbraw/zinc/99/42/61/342994261.db2.gz NSTLWQIRFPUZJP-WHFBIAKZSA-N 0 0 145.227 0.626 40 0 ACABRN CCC(=O)N1CCCC1=O 4720895 342994573 /nfs/dbraw/zinc/99/45/73/342994573.db2.gz MNRCYXHUPGJXOS-UHFFFAOYSA-N 0 0 141.170 0.545 40 0 ACABRN C[C@H]1CN1C[C@@H](C)O 4722624 342994600 /nfs/dbraw/zinc/99/46/00/342994600.db2.gz CJOCKSGVKIOKFQ-GFCOJPQKSA-N 0 0 115.176 0.071 40 0 ACABRN CCCC(=O)N1CCCC1=O 4720896 342994664 /nfs/dbraw/zinc/99/46/64/342994664.db2.gz JTDHUAGBXUTEAW-UHFFFAOYSA-N 0 0 155.197 0.936 40 0 ACABRN C[C@H](O)/C=C\[C@@H](C)O 4743006 342994824 /nfs/dbraw/zinc/99/48/24/342994824.db2.gz AQSWYJHDAKIVIM-PECPCILYSA-N 0 0 116.160 0.304 40 0 ACABRN CN1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)CC[C@H]2O1 4759576 342995033 /nfs/dbraw/zinc/99/50/33/342995033.db2.gz PUSDAQCRYSQTSB-IBNKKVAHSA-N 0 0 195.218 0.169 40 0 ACABRN C[C@H](O)/C=C\[C@H](C)O 4743008 342995038 /nfs/dbraw/zinc/99/50/38/342995038.db2.gz AQSWYJHDAKIVIM-CREQNIJZSA-N 0 0 116.160 0.304 40 0 ACABRN CC[C@@H]1CCC[C@@]12NC(=O)NC2=O 4769439 342995229 /nfs/dbraw/zinc/99/52/29/342995229.db2.gz VJXHIENFTGBOEC-HZGVNTEJSA-N 0 0 182.223 0.775 40 0 ACABRN CNC=C1CCOC1=O 4771842 342995320 /nfs/dbraw/zinc/99/53/20/342995320.db2.gz JWLLZZHOXWKUDO-PLNGDYQASA-N 0 0 127.143 0.037 40 0 ACABRN CC(C)N1C[C@H](C)C(=O)NC1=S 4803780 342995650 /nfs/dbraw/zinc/99/56/50/342995650.db2.gz BQRHPWZILBKWFY-LURJTMIESA-N 0 0 186.280 0.748 40 0 ACABRN C[C@H]1CC[C@@H](O)[C@H](O)C1 4803804 342995697 /nfs/dbraw/zinc/99/56/97/342995697.db2.gz GAASGTOOMWIDNB-RRKCRQDMSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@H]1CC[C@H](O)[C@H](O)C1 4803801 342995751 /nfs/dbraw/zinc/99/57/51/342995751.db2.gz GAASGTOOMWIDNB-LYFYHCNISA-N 0 0 130.187 0.528 40 0 ACABRN CCC1(CC)CNC(=O)NC1=O 4803782 342995819 /nfs/dbraw/zinc/99/58/19/342995819.db2.gz HYQROIDKNBIVDJ-UHFFFAOYSA-N 0 0 170.212 0.632 40 0 ACABRN CC(C)N1CCOC1=O 4792122 342995866 /nfs/dbraw/zinc/99/58/66/342995866.db2.gz GOEGYHBXKPIDJE-UHFFFAOYSA-N 0 0 129.159 0.847 40 0 ACABRN C[n+]1cn(-c2ccccc2)c(=S)[n-]1 4824038 342996102 /nfs/dbraw/zinc/99/61/02/342996102.db2.gz CGDXPNXNQKZJOX-UHFFFAOYSA-O 0 0 192.267 0.986 40 0 ACABRN C[C@H]1NCc2c(N)ncnc21 4823111 342996277 /nfs/dbraw/zinc/99/62/77/342996277.db2.gz PTVQCMGWHUOTOQ-SCSAIBSYSA-N 0 0 150.185 0.223 40 0 ACABRN Cc1[nH]n(C)c2c(N)nnc1-2 4880238 342996533 /nfs/dbraw/zinc/99/65/33/342996533.db2.gz NRFSAUPFSVGCRI-UHFFFAOYSA-N 0 0 151.173 0.187 40 0 ACABRN C[N@@H+]1[C@H]2CC[C@H](C(=O)[O-])[C@@H]1CC2 4887022 342996602 /nfs/dbraw/zinc/99/66/02/342996602.db2.gz TXSARNVUDNBDKR-FXQIFTODSA-N 0 0 169.224 0.944 40 0 ACABRN CN1C(=O)N(C)C2(CCCC2)C1=O 4962163 342996945 /nfs/dbraw/zinc/99/69/45/342996945.db2.gz YRCOAQOCUVXWRU-UHFFFAOYSA-N 0 0 182.223 0.823 40 0 ACABRN Cc1cn([C@@H]2CCCO2)c(=O)[nH]c1=O 4963160 342997314 /nfs/dbraw/zinc/99/73/14/342997314.db2.gz RAAYJODWWOGQAU-ZETCQYMHSA-N 0 0 196.206 0.154 40 0 ACABRN C[C@]12CCCC[C@@H]1[C@H](C(N)=O)C(=O)O2 4990960 342997815 /nfs/dbraw/zinc/99/78/15/342997815.db2.gz QMEOPURJUMOBSX-XSSZXYGBSA-N 0 0 197.234 0.594 40 0 ACABRN C[C@@]12CCCC[C@H]1[C@H](C(N)=O)C(=O)O2 4990961 342997832 /nfs/dbraw/zinc/99/78/32/342997832.db2.gz QMEOPURJUMOBSX-NYNCVSEMSA-N 0 0 197.234 0.594 40 0 ACABRN C[C@@]12CCCC[C@@H]1[C@H](C(N)=O)C(=O)O2 4990958 342997836 /nfs/dbraw/zinc/99/78/36/342997836.db2.gz QMEOPURJUMOBSX-BRDIYROLSA-N 0 0 197.234 0.594 40 0 ACABRN C[C@H]1CCC[C@@H]2OC(=O)[C@@H](C(N)=O)[C@H]12 4990968 342997863 /nfs/dbraw/zinc/99/78/63/342997863.db2.gz GTXBTFSAUWIGKI-RULNZFCNSA-N 0 0 197.234 0.450 40 0 ACABRN C[C@H]1CCC[C@H]2OC(=O)[C@@H](C(N)=O)[C@H]12 4990966 342997874 /nfs/dbraw/zinc/99/78/74/342997874.db2.gz GTXBTFSAUWIGKI-LXGUWJNJSA-N 0 0 197.234 0.450 40 0 ACABRN C[C@]1(C(=O)[O-])[NH2+]CCS1 4994800 342997928 /nfs/dbraw/zinc/99/79/28/342997928.db2.gz VSLZHFWGCVPVOO-YFKPBYRVSA-N 0 0 147.199 0.124 40 0 ACABRN CC1=NNC(=O)C12CC2 5031154 342998153 /nfs/dbraw/zinc/99/81/53/342998153.db2.gz DUZXHXOJMPMPFV-UHFFFAOYSA-N 0 0 124.143 0.272 40 0 ACABRN CC[S@](=O)c1ncc2cnccn12 5012594 342998197 /nfs/dbraw/zinc/99/81/97/342998197.db2.gz ZGCZDUXYVMOMDZ-CYBMUJFWSA-N 0 0 195.247 0.857 40 0 ACABRN C[C@H](O)[C@@H]1CCC[C@@H]1O 5031335 342998204 /nfs/dbraw/zinc/99/82/04/342998204.db2.gz QOYBYXKCKQUFQO-ACZMJKKPSA-N 0 0 130.187 0.528 40 0 ACABRN C[C@]1(CO)CCCC12OCCO2 5031394 342998266 /nfs/dbraw/zinc/99/82/66/342998266.db2.gz RIJUNJAKFNPXJF-MRVPVSSYSA-N 0 0 172.224 0.912 40 0 ACABRN CCC(O)=C1CCOC1=O 5015142 342998345 /nfs/dbraw/zinc/99/83/45/342998345.db2.gz NMBNELUCVZVUCO-YFKPBYRVSA-N 0 0 142.154 0.529 40 0 ACABRN CC1CCS(=O)(=O)CC1 5106456 342998598 /nfs/dbraw/zinc/99/85/98/342998598.db2.gz HZXPDQRNVWNKOY-UHFFFAOYSA-N 0 0 148.227 0.831 40 0 ACABRN CCn1cnc2ncnc(N)c21 5140387 342999145 /nfs/dbraw/zinc/99/91/45/342999145.db2.gz HCTWNRRHYBYREK-UHFFFAOYSA-N 0 0 163.184 0.428 40 0 in-vitro ACABRN CC1=COCCO1 5217915 342999792 /nfs/dbraw/zinc/99/97/92/342999792.db2.gz DGZFPEFJNUNGAL-UHFFFAOYSA-N 0 0 100.117 0.895 40 0 ACABRN CN=c1[n-][n+]2c(s1)CCCC2 5202204 342999976 /nfs/dbraw/zinc/99/99/76/342999976.db2.gz IYXJCYPGAACMOI-LURJTMIESA-N 0 0 170.261 0.817 40 0 ACABRN CCn1nnc2c(N(C)C)ncnc21 5250384 343000138 /nfs/dbraw/zinc/00/01/38/343000138.db2.gz AZDJFVYJBHDTRO-UHFFFAOYSA-N 0 0 192.226 0.307 40 0 ACABRN CC(C)NN1C(=S)NNC1(C)C 5294409 343000794 /nfs/dbraw/zinc/00/07/94/343000794.db2.gz GSFNDGCUVGIOIM-UHFFFAOYSA-N 0 0 188.300 0.330 40 0 ACABRN Cc1nn2c(=O)cc(O)nc2s1 5306539 343000823 /nfs/dbraw/zinc/00/08/23/343000823.db2.gz OIADDWVYJUDTDW-UHFFFAOYSA-N 0 0 183.192 0.182 40 0 ACABRN Cc1nn(C)c(N)c1N=O 5410892 343002134 /nfs/dbraw/zinc/00/21/34/343002134.db2.gz BFDHFTPYXYUYFL-UHFFFAOYSA-N 0 0 140.146 0.709 40 0 ACABRN CC1=CC[C@@H](NC(=O)NCCO)CC1 5416345 343002292 /nfs/dbraw/zinc/00/22/92/343002292.db2.gz DBFWKHJSKNKVCC-SECBINFHSA-N 0 0 198.266 0.777 40 0 ACABRN CC1=NN(C(=O)C(C)C)[C@@](C)(O)C1 5416538 343002295 /nfs/dbraw/zinc/00/22/95/343002295.db2.gz OOYGEKINOLPTPJ-VIFPVBQESA-N 0 0 184.239 0.959 40 0 ACABRN CCCCNC(=O)NC(N)=O 5419717 343002339 /nfs/dbraw/zinc/00/23/39/343002339.db2.gz QMGKCLMOOWKQMM-UHFFFAOYSA-N 0 0 159.189 0.164 40 0 ACABRN CC1=NN(C(=O)C(C)C)[C@](C)(O)C1 5416572 343002364 /nfs/dbraw/zinc/00/23/64/343002364.db2.gz OOYGEKINOLPTPJ-SECBINFHSA-N 0 0 184.239 0.959 40 0 ACABRN CC1=CC[C@H](NC(=O)NCCO)CC1 5416319 343002375 /nfs/dbraw/zinc/00/23/75/343002375.db2.gz DBFWKHJSKNKVCC-VIFPVBQESA-N 0 0 198.266 0.777 40 0 ACABRN CN1NC(C)(C)N(C)C1=S 5415312 343002382 /nfs/dbraw/zinc/00/23/82/343002382.db2.gz DBKIGYJIJSFQDX-UHFFFAOYSA-N 0 0 159.258 0.389 40 0 ACABRN CN(C/C=C/CN(C)N=O)N=O 5437318 343002617 /nfs/dbraw/zinc/00/26/17/343002617.db2.gz CDKNZBDDXQWOKZ-ONEGZZNKSA-N 0 0 172.188 0.769 40 0 ACABRN CCCCOCCOC[C@H](O)CO 5420357 343002686 /nfs/dbraw/zinc/00/26/86/343002686.db2.gz MXYFKCXJUTWHLU-SECBINFHSA-N 0 0 192.255 0.173 40 0 ACABRN CC[C@H](C)NS(C)(=O)=O 5468675 343003415 /nfs/dbraw/zinc/00/34/15/343003415.db2.gz MOPHSBUFMIZNRY-YFKPBYRVSA-N 0 0 151.231 0.334 40 0 ACABRN Cc1n[nH]c2c1NC(=O)OCC2 5462682 343003431 /nfs/dbraw/zinc/00/34/31/343003431.db2.gz KMBUBFZYSQSCDL-UHFFFAOYSA-N 0 0 167.168 0.823 40 0 ACABRN C[C@H](F)[C@@H](C)[C@H]([NH3+])C(=O)[O-] 5493329 343003446 /nfs/dbraw/zinc/00/34/46/343003446.db2.gz OBENHMXGKAZGKQ-WISUUJSJSA-N 0 0 149.165 0.392 40 0 ACABRN C[C@H](O)c1cc(=O)[nH][nH]1 5503437 343003819 /nfs/dbraw/zinc/00/38/19/343003819.db2.gz BFUJGWFOEGPVKS-VKHMYHEASA-N 0 0 128.131 0.169 40 0 ACABRN CN1C[C@H](F)OC(F)(F)C1 5520169 343004109 /nfs/dbraw/zinc/00/41/09/343004109.db2.gz FMECCKSNDVPEII-SCSAIBSYSA-N 0 0 155.119 0.837 40 0 ACABRN Cc1cc(C[C@@H](C)O)n[nH]1 5503943 343004220 /nfs/dbraw/zinc/00/42/20/343004220.db2.gz KYCMNNIDFRQYSG-ZCFIWIBFSA-N 0 0 140.186 0.641 40 0 ACABRN CCC1(CC)C(=O)NC(=O)N(C)C1=O 5508997 343004278 /nfs/dbraw/zinc/00/42/78/343004278.db2.gz FWJKNZONDWOGMI-UHFFFAOYSA-N 0 0 198.222 0.501 40 0 world ACABRN CNC(=O)Cc1ccc(OC)cc1 5510425 343004280 /nfs/dbraw/zinc/00/42/80/343004280.db2.gz JKUARWCJTQQYQC-UHFFFAOYSA-N 0 0 179.219 0.984 40 0 ACABRN C[NH2+]CCCCCC(=O)[O-] 5535450 343004515 /nfs/dbraw/zinc/00/45/15/343004515.db2.gz XRUDAAKPTLVBMB-UHFFFAOYSA-N 0 0 145.202 0.851 40 0 ACABRN C[C@H](CSCCO)SCCO 5532467 343004691 /nfs/dbraw/zinc/00/46/91/343004691.db2.gz CHXNAPONCKOVJP-SSDOTTSWSA-N 0 0 196.337 0.826 40 0 ACABRN CCCCCNC(=O)[C@H](C)O 5524390 343004695 /nfs/dbraw/zinc/00/46/95/343004695.db2.gz CBHYPXXMQKAMNM-ZETCQYMHSA-N 0 0 159.229 0.674 40 0 ACABRN Cc1cc(=S)[nH]n2cnnc12 5541605 343004752 /nfs/dbraw/zinc/00/47/52/343004752.db2.gz ZVVYSRBCWWTVML-UHFFFAOYSA-N 0 0 166.209 0.721 40 0 ACABRN CC1CCC2(CC1)CC(=O)N(N)C2=O 5567669 343004882 /nfs/dbraw/zinc/00/48/82/343004882.db2.gz LATHGHBWRSWQSE-UHFFFAOYSA-N 0 0 196.250 0.816 40 0 ACABRN CCCN1CCC(=O)NC1=S 5555020 343004975 /nfs/dbraw/zinc/00/49/75/343004975.db2.gz SOOBNDGDTQFVDL-UHFFFAOYSA-N 0 0 172.253 0.503 40 0 ACABRN CNC(=S)Nc1nnc(C)s1 5553054 343004985 /nfs/dbraw/zinc/00/49/85/343004985.db2.gz DDIRWCLAPMMABS-UHFFFAOYSA-N 0 0 188.281 0.763 40 0 ACABRN CNC(=S)ON1CCCCC1 5566433 343005092 /nfs/dbraw/zinc/00/50/92/343005092.db2.gz NZFRYIJIFINMLX-UHFFFAOYSA-N 0 0 174.269 0.908 40 0 ACABRN CCCCOC(=O)[C@H](O)CF 5552672 343005124 /nfs/dbraw/zinc/00/51/24/343005124.db2.gz RBBWJRYTJUGTFY-ZCFIWIBFSA-N 0 0 164.176 0.660 40 0 ACABRN CC[C@H]1CCOC1=O 5599400 343005390 /nfs/dbraw/zinc/00/53/90/343005390.db2.gz DFEMJYIRAXUQQB-YFKPBYRVSA-N 0 0 114.144 0.960 40 0 in-vitro ACABRN CC[C@H](CC(=O)OC)C(=O)OC 5651447 343005702 /nfs/dbraw/zinc/00/57/02/343005702.db2.gz RZZLQHQXWZLBCJ-ZCFIWIBFSA-N 0 0 174.196 0.749 40 0 ACABRN Cc1ccc2c(N)nc(N)nc2n1 5641976 343005718 /nfs/dbraw/zinc/00/57/18/343005718.db2.gz JPCGUPPPGMKILG-UHFFFAOYSA-N 0 0 175.195 0.498 40 0 ACABRN C[C@H](c1ccc(O)cc1)[C@@H]([NH3+])C(=O)[O-] 5675171 343006048 /nfs/dbraw/zinc/00/60/48/343006048.db2.gz CSKLNJOBXITXRM-HZGVNTEJSA-N 0 0 195.218 0.908 40 0 ACABRN C[C@H](c1ccc(O)cc1)[C@H]([NH3+])C(=O)[O-] 5675166 343006186 /nfs/dbraw/zinc/00/61/86/343006186.db2.gz CSKLNJOBXITXRM-MUWHJKNJSA-N 0 0 195.218 0.908 40 0 ACABRN CCn1ncc(NN)c(Cl)c1=O 5658760 343006262 /nfs/dbraw/zinc/00/62/62/343006262.db2.gz DXIQTGWQYCGXTN-UHFFFAOYSA-N 0 0 188.618 0.202 40 0 ACABRN COc1ccccc1OC(CO)CO 5734379 343007045 /nfs/dbraw/zinc/00/70/45/343007045.db2.gz DTADPBLDQSWASV-UHFFFAOYSA-N 0 0 198.218 0.427 40 0 in-vitro ACABRN CC1=CNc2nonc2NC1=O 5730832 343007106 /nfs/dbraw/zinc/00/71/06/343007106.db2.gz XVIDEBAPXBKWSM-UHFFFAOYSA-N 0 0 166.140 0.337 40 0 ACABRN CC(C)OC(=O)Nc1nc[nH]n1 5732762 343007140 /nfs/dbraw/zinc/00/71/40/343007140.db2.gz NXZHWQDFRIMMGR-UHFFFAOYSA-N 0 0 170.172 0.762 40 0 ACABRN CC1(C)CC(N)=CC(=S)N1 5734380 343007142 /nfs/dbraw/zinc/00/71/42/343007142.db2.gz UXTDNVHBTAMOTD-UHFFFAOYSA-N 0 0 156.254 0.928 40 0 ACABRN CC1=N[C@@H](C(C)C)C(=O)O1 5722634 343007189 /nfs/dbraw/zinc/00/71/89/343007189.db2.gz VSYHWTNTZROWMJ-LURJTMIESA-N 0 0 141.170 0.986 40 0 ACABRN C[C@H]1C=CCS1(=O)=O 5751816 343007694 /nfs/dbraw/zinc/00/76/94/343007694.db2.gz GQKSMJWYXJEVRA-YFKPBYRVSA-N 0 0 132.184 0.360 40 0 ACABRN CC(C)[C@@](C)(O)CO 5761465 343007872 /nfs/dbraw/zinc/00/78/72/343007872.db2.gz SQLSBTNINKQQPG-LURJTMIESA-N 0 0 118.176 0.386 40 0 ACABRN C[P@@]1(=O)CCC(=O)O1 5764894 343008053 /nfs/dbraw/zinc/00/80/53/343008053.db2.gz LFMAOMQWCSTELR-QMMMGPOBSA-N 0 0 134.071 0.841 40 0 in-vitro ACABRN CC1(C)CNC(=S)O1 5762377 343008088 /nfs/dbraw/zinc/00/80/88/343008088.db2.gz KQFUFUCGYCUHEV-UHFFFAOYSA-N 0 0 131.200 0.670 40 0 ACABRN CC1(C)NC(=S)NC1=S 5761995 343008092 /nfs/dbraw/zinc/00/80/92/343008092.db2.gz NLEGOBBGDOATPO-UHFFFAOYSA-N 0 0 160.267 0.570 40 0 ACABRN CCCCSC[C@@H]([NH3+])C(=O)[O-] 5784168 343008240 /nfs/dbraw/zinc/00/82/40/343008240.db2.gz FFGXHYXBEDRCNM-ZCFIWIBFSA-N 0 0 177.269 0.932 40 0 in-vitro ACABRN CC1OCCCO1 5767864 343008296 /nfs/dbraw/zinc/00/82/96/343008296.db2.gz HDGHQFQMWUTHKL-UHFFFAOYSA-N 0 0 102.133 0.769 40 0 ACABRN CCCCOCCOC(=O)[C@@H](C)O 5783912 343008326 /nfs/dbraw/zinc/00/83/26/343008326.db2.gz PMIKHDLPQRZRRR-MRVPVSSYSA-N 0 0 190.239 0.727 40 0 ACABRN CC[C@H]1CCC(=O)NC1=O 5766410 343008374 /nfs/dbraw/zinc/00/83/74/343008374.db2.gz SZQUNAOZNFKTHM-YFKPBYRVSA-N 0 0 141.170 0.449 40 0 ACABRN C[C@@]1(O)C=C[C@H]2CC[C@@H]1[C@@H]2O 5812317 343008445 /nfs/dbraw/zinc/00/84/45/343008445.db2.gz MBCSIIFDOIVMMX-FNCVBFRFSA-N 0 0 154.209 0.694 40 0 ACABRN CC[C@H]1CNC(=O)C[C@H]1CC(=O)OC 5809771 343008542 /nfs/dbraw/zinc/00/85/42/343008542.db2.gz NEELWIRTFMLGCA-YUMQZZPRSA-N 0 0 199.250 0.712 40 0 ACABRN C[C@]1(O)C=C[C@H]2CC[C@@H]1[C@@H]2O 5812315 343008556 /nfs/dbraw/zinc/00/85/56/343008556.db2.gz MBCSIIFDOIVMMX-BGZDPUMWSA-N 0 0 154.209 0.694 40 0 ACABRN CNC(=S)Nc1ccncc1 5798177 343008571 /nfs/dbraw/zinc/00/85/71/343008571.db2.gz XHEDXCHBELLKIH-UHFFFAOYSA-N 0 0 167.237 0.998 40 0 ACABRN CC[C@H]1CNC(=O)C[C@@H]1CC(=O)OC 5809767 343008703 /nfs/dbraw/zinc/00/87/03/343008703.db2.gz NEELWIRTFMLGCA-JGVFFNPUSA-N 0 0 199.250 0.712 40 0 ACABRN CC[C@@H]1CNC(=O)C[C@H]1CC(=O)OC 5809770 343008705 /nfs/dbraw/zinc/00/87/05/343008705.db2.gz NEELWIRTFMLGCA-SFYZADRCSA-N 0 0 199.250 0.712 40 0 ACABRN CCC(=O)NCCOC 5916212 343009613 /nfs/dbraw/zinc/00/96/13/343009613.db2.gz CVKMCTKUFWPCBY-UHFFFAOYSA-N 0 0 131.175 0.159 40 0 ACABRN CCC(=O)NC1CC1 5916152 343009708 /nfs/dbraw/zinc/00/97/08/343009708.db2.gz UITGLCUULOSTEG-UHFFFAOYSA-N 0 0 113.160 0.675 40 0 ACABRN CC[C@@H]1COC(=S)N1 5923385 343009728 /nfs/dbraw/zinc/00/97/28/343009728.db2.gz IUQNMFMYZBLMEV-SCSAIBSYSA-N 0 0 131.200 0.670 40 0 ACABRN Cc1cc2c(c(C)n1)C(=O)NC2 5926734 343009999 /nfs/dbraw/zinc/00/99/99/343009999.db2.gz WBBXWXZRFKBZBZ-UHFFFAOYSA-N 0 0 162.192 0.942 40 0 ACABRN CCCNC(=O)NC[C@@H]1CCCO1 5951889 343010251 /nfs/dbraw/zinc/01/02/51/343010251.db2.gz TZYIDOANROPTSC-QMMMGPOBSA-N 0 0 186.255 0.875 40 0 ACABRN CC1=CC(=O)Nc2nonc2N1 5956989 343010458 /nfs/dbraw/zinc/01/04/58/343010458.db2.gz GSNOOOLELCUXTQ-UHFFFAOYSA-N 0 0 166.140 0.987 40 0 ACABRN CC[C@H]1COC(=S)N1 5954460 343010475 /nfs/dbraw/zinc/01/04/75/343010475.db2.gz IUQNMFMYZBLMEV-BYPYZUCNSA-N 0 0 131.200 0.670 40 0 ACABRN CCCNC(=O)NC[C@H]1CCCO1 5951890 343010544 /nfs/dbraw/zinc/01/05/44/343010544.db2.gz TZYIDOANROPTSC-MRVPVSSYSA-N 0 0 186.255 0.875 40 0 ACABRN CN1COCN(C)C1=S 5966997 343010832 /nfs/dbraw/zinc/01/08/32/343010832.db2.gz SDWKXMBJXPQCJU-UHFFFAOYSA-N 0 0 146.215 0.080 40 0 ACABRN CCCCC[n+]1cc(=O)o[n-]1 5973375 343010895 /nfs/dbraw/zinc/01/08/95/343010895.db2.gz ANMXZHUKCVUFPD-UHFFFAOYSA-O 0 0 157.193 0.446 40 0 ACABRN C[C@H](O)CSCCO 6020914 343011206 /nfs/dbraw/zinc/01/12/06/343011206.db2.gz WNNRUOPGOIGERJ-YFKPBYRVSA-N 0 0 136.216 0.093 40 0 in-vitro ACABRN C[C@H]1NC(=O)O[C@@H]1C 6031814 343011507 /nfs/dbraw/zinc/01/15/07/343011507.db2.gz DXRZFYKVFKAPCE-QWWZWVQMSA-N 0 0 115.132 0.503 40 0 in-vitro ACABRN CCCNS(=O)(=O)CC 6043322 343011961 /nfs/dbraw/zinc/01/19/61/343011961.db2.gz IBMVWPYCKNHSRA-UHFFFAOYSA-N 0 0 151.231 0.336 40 0 ACABRN Cc1ccnnn1 6072002 343012552 /nfs/dbraw/zinc/01/25/52/343012552.db2.gz FXKQPQOOZSXQAG-UHFFFAOYSA-N 0 0 95.105 0.180 40 0 ACABRN CN(CCO)C(=O)c1ccccc1 6169302 343013355 /nfs/dbraw/zinc/01/33/55/343013355.db2.gz NRERZMANNBLBLG-UHFFFAOYSA-N 0 0 179.219 0.751 40 0 ACABRN CC[C@H](C)NC(=O)[C@H]1CCC(=O)N1 6358290 343013479 /nfs/dbraw/zinc/01/34/79/343013479.db2.gz YYXVKJDCKWHFQN-NKWVEPMBSA-N 0 0 184.239 0.180 40 0 ACABRN CC(C)NC(=O)c1cnsn1 6327659 343013546 /nfs/dbraw/zinc/01/35/46/343013546.db2.gz MJBQKFIYSGBBJK-UHFFFAOYSA-N 0 0 171.225 0.676 40 0 ACABRN CC(C)OCCCNS(C)(=O)=O 6307155 343013574 /nfs/dbraw/zinc/01/35/74/343013574.db2.gz QKTVLXRKDLFFLU-UHFFFAOYSA-N 0 0 195.284 0.351 40 0 ACABRN Cc1nccnc1-c1ccnc(N)n1 6280120 343013688 /nfs/dbraw/zinc/01/36/88/343013688.db2.gz WAULEGQUIOBFPA-UHFFFAOYSA-N 0 0 187.206 0.824 40 0 ACABRN Cc1cn2[nH]c(=S)[nH]c2nc1=O 6420922 343014174 /nfs/dbraw/zinc/01/41/74/343014174.db2.gz KAQPBLQQHJAHOC-UHFFFAOYSA-N 0 0 182.208 0.015 40 0 ACABRN CN(C)C(=O)NC(=S)N(C)C 6371798 343014214 /nfs/dbraw/zinc/01/42/14/343014214.db2.gz QDQACASBAIWXJJ-UHFFFAOYSA-N 0 0 175.257 0.104 40 0 ACABRN CC(C)CSc1nncn1N 6364532 343014311 /nfs/dbraw/zinc/01/43/11/343014311.db2.gz SXDGLRTZSVMTCW-UHFFFAOYSA-N 0 0 172.257 0.740 40 0 ACABRN Cc1ncnc2[nH]c(=S)[nH]c12 6483849 343014456 /nfs/dbraw/zinc/01/44/56/343014456.db2.gz VGAINZIYXKPPDS-UHFFFAOYSA-N 0 0 166.209 0.902 40 0 ACABRN C[C@H]1N=NNN1C 6481676 343014486 /nfs/dbraw/zinc/01/44/86/343014486.db2.gz MKBCQQNIHAUPNB-VKHMYHEASA-N 0 0 100.125 0.150 40 0 ACABRN CCCNC(=O)C(=O)NC(C)C 6430395 343014496 /nfs/dbraw/zinc/01/44/96/343014496.db2.gz ZAMRCCBATWCASO-UHFFFAOYSA-N 0 0 172.228 0.037 40 0 ACABRN C[C@@H]1CC2(CC[C@@H]1O)OCCO2 6437675 343014516 /nfs/dbraw/zinc/01/45/16/343014516.db2.gz LCTPUJDUSKCUMZ-SFYZADRCSA-N 0 0 172.224 0.910 40 0 ACABRN Cc1nc(N)nc2c1CCC(=O)N2 6483985 343014621 /nfs/dbraw/zinc/01/46/21/343014621.db2.gz BKSIDUKMFWCHDF-UHFFFAOYSA-N 0 0 178.195 0.252 40 0 ACABRN CCCNC(=O)C(=O)NC1CCCC1 6430402 343014664 /nfs/dbraw/zinc/01/46/64/343014664.db2.gz AXYCRBKGDBIEHI-UHFFFAOYSA-N 0 0 198.266 0.571 40 0 ACABRN C[C@H]1CCNC(=O)O1 6481134 343014786 /nfs/dbraw/zinc/01/47/86/343014786.db2.gz VRKYYVMHRNLUCM-BYPYZUCNSA-N 0 0 115.132 0.505 40 0 ACABRN Cc1nnc(NC2=NCCO2)s1 6494229 343014950 /nfs/dbraw/zinc/01/49/50/343014950.db2.gz HMNYRMQALFFIGT-UHFFFAOYSA-N 0 0 184.224 0.645 40 0 ACABRN [NH3+][C@@H](Cc1ccc(F)c(O)c1)C(=O)[O-] 6525102 343015173 /nfs/dbraw/zinc/01/51/73/343015173.db2.gz MJDXVMZMAJGVLY-ZETCQYMHSA-N 0 0 199.181 0.486 40 0 ACABRN CC(C)Sc1nc(N)cc(=O)[nH]1 6493115 343015176 /nfs/dbraw/zinc/01/51/76/343015176.db2.gz FGDANRYLLKOHPV-UHFFFAOYSA-N 0 0 185.252 0.853 40 0 ACABRN Cc1[nH]c(=O)nc2ccc(O)cc12 6493707 343015233 /nfs/dbraw/zinc/01/52/33/343015233.db2.gz BSYBFHUHAVEHHE-UHFFFAOYSA-N 0 0 176.175 0.937 40 0 ACABRN CCCc1nc(CNC(C)=O)no1 6593817 343015570 /nfs/dbraw/zinc/01/55/70/343015570.db2.gz KMZHNLXILAPRIW-UHFFFAOYSA-N 0 0 183.211 0.658 40 0 ACABRN CCCCNC(=O)C(=O)N1CCCC1 6647970 343015664 /nfs/dbraw/zinc/01/56/64/343015664.db2.gz IZIUKPWDXMQTLS-UHFFFAOYSA-N 0 0 198.266 0.525 40 0 ACABRN C[C@]1(C(F)(F)F)NC(=O)NC1=O 6668074 343015900 /nfs/dbraw/zinc/01/59/00/343015900.db2.gz NUTFDISMZVUEBO-BYPYZUCNSA-N 0 0 182.101 0.147 40 0 ACABRN C[C@H](NC=O)c1ccncc1 6732143 343015931 /nfs/dbraw/zinc/01/59/31/343015931.db2.gz OEJSQNUOOVMQGH-ZETCQYMHSA-N 0 0 150.181 0.889 40 0 ACABRN Cc1n[nH]c(=O)c2cccn12 6751300 343016364 /nfs/dbraw/zinc/01/63/64/343016364.db2.gz BQFOJSPOYXYXEP-UHFFFAOYSA-N 0 0 149.153 0.331 40 0 ACABRN CCCNC(=O)C(=O)N[C@H](C)CC 6757330 343016404 /nfs/dbraw/zinc/01/64/04/343016404.db2.gz MJKPHHLXOAZBQM-SSDOTTSWSA-N 0 0 186.255 0.427 40 0 ACABRN CCCNC(=O)C(=O)N[C@@H](C)CC 6757324 343016477 /nfs/dbraw/zinc/01/64/77/343016477.db2.gz MJKPHHLXOAZBQM-ZETCQYMHSA-N 0 0 186.255 0.427 40 0 ACABRN CC1=Nc2nonc2N=NC1C 6764041 343016479 /nfs/dbraw/zinc/01/64/79/343016479.db2.gz FYLIOQLJPGERBD-UHFFFAOYSA-N 0 0 165.156 0.963 40 0 ACABRN CCCNC(=O)C(=O)NC(C)(C)C 6879517 343016832 /nfs/dbraw/zinc/01/68/32/343016832.db2.gz FUZPWYMCXCPAQQ-UHFFFAOYSA-N 0 0 186.255 0.427 40 0 ACABRN CCCNC(=O)C(=O)N(CC)CC 6879422 343016841 /nfs/dbraw/zinc/01/68/41/343016841.db2.gz DUPAHIYHYTVVJD-UHFFFAOYSA-N 0 0 186.255 0.381 40 0 ACABRN CCCNC(=O)C(=O)N1CCCCC1 6879513 343016862 /nfs/dbraw/zinc/01/68/62/343016862.db2.gz WBBSXPAFTZSUPR-UHFFFAOYSA-N 0 0 198.266 0.525 40 0 ACABRN CNC(=O)C(=O)NCCC1CCCC1 8091899 343017573 /nfs/dbraw/zinc/01/75/73/343017573.db2.gz WFESRTKLGFGMMQ-UHFFFAOYSA-N 0 0 198.266 0.429 40 0 ACABRN CCn1nnnc1NCc1ccco1 7601762 343017629 /nfs/dbraw/zinc/01/76/29/343017629.db2.gz KABYZEYUBIIVSH-UHFFFAOYSA-N 0 0 193.210 0.898 40 0 ACABRN CNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 8222054 343017669 /nfs/dbraw/zinc/01/76/69/343017669.db2.gz ZDCNECAFCITFQJ-HTQZYQBOSA-N 0 0 198.266 0.427 40 0 ACABRN C[N@@H+]1CCC[C@H](OCC(=O)[O-])C1 8216012 343017802 /nfs/dbraw/zinc/01/78/02/343017802.db2.gz MAYLSTDSVPBFHK-ZETCQYMHSA-N 0 0 173.212 0.182 40 0 ACABRN CNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 8268206 343018119 /nfs/dbraw/zinc/01/81/19/343018119.db2.gz ZDCNECAFCITFQJ-YUMQZZPRSA-N 0 0 198.266 0.427 40 0 ACABRN C[C@H]1CCC[NH2+][C@@H]1C(=O)[O-] 8298335 343018191 /nfs/dbraw/zinc/01/81/91/343018191.db2.gz BGYDRACYCBSXEE-WDSKDSINSA-N 0 0 143.186 0.459 40 0 ACABRN CNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 8268578 343018306 /nfs/dbraw/zinc/01/83/06/343018306.db2.gz ZDCNECAFCITFQJ-JGVFFNPUSA-N 0 0 198.266 0.427 40 0 ACABRN Cc1nc(N(C)C)[nH]c(=O)c1C 8576395 343018636 /nfs/dbraw/zinc/01/86/36/343018636.db2.gz MUEHLDAHWSCFAG-UHFFFAOYSA-N 0 0 167.212 0.453 40 0 in-vitro ACABRN Cc1cc(=O)[nH]c(N(C)C)n1 8468584 343018662 /nfs/dbraw/zinc/01/86/62/343018662.db2.gz KREIGOYUONNOJE-UHFFFAOYSA-N 0 0 153.185 0.144 40 0 ACABRN O=C1CCC(=O)N1C[C@H]1CCCO1 8434743 343018695 /nfs/dbraw/zinc/01/86/95/343018695.db2.gz NJRGWHMSPXIAQZ-SSDOTTSWSA-N 0 0 183.207 0.314 40 0 ACABRN Cc1nnc(N2C(=O)CCC2=O)s1 8474066 343018715 /nfs/dbraw/zinc/01/87/15/343018715.db2.gz TUDAPVHPMYDABG-UHFFFAOYSA-N 0 0 197.219 0.500 40 0 ACABRN O=C1CCC(=O)N1C[C@@H]1CCCO1 8434744 343018732 /nfs/dbraw/zinc/01/87/32/343018732.db2.gz NJRGWHMSPXIAQZ-ZETCQYMHSA-N 0 0 183.207 0.314 40 0 ACABRN Cc1cc(C)n2c(N)nnc2c1 8616244 343019058 /nfs/dbraw/zinc/01/90/58/343019058.db2.gz QFOUSMNQTZIUTC-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 ACABRN CCc1nc2c(=O)[nH]cnc2o1 8628527 343019109 /nfs/dbraw/zinc/01/91/09/343019109.db2.gz QJKCOMNKPMKLCL-UHFFFAOYSA-N 0 0 165.152 0.474 40 0 ACABRN Cc1nc2[nH]c(C)nc2c(=O)[nH]1 8581288 343019123 /nfs/dbraw/zinc/01/91/23/343019123.db2.gz BXUQSUDRIOVPQD-UHFFFAOYSA-N 0 0 164.168 0.263 40 0 ACABRN Cc1[nH]nc2c(NO)ncnc12 8627268 343019175 /nfs/dbraw/zinc/01/91/75/343019175.db2.gz VGIYNAGGMUICFN-UHFFFAOYSA-N 0 0 165.156 0.462 40 0 ACABRN CC(C)[NH2+]C1(C(=O)[O-])CCOCC1 8698563 343019548 /nfs/dbraw/zinc/01/95/48/343019548.db2.gz NKBQUDLNFGGEQU-UHFFFAOYSA-N 0 0 187.239 0.618 40 0 ACABRN Cc1nc2oc(=O)cc(C)c2c(=O)[nH]1 8651692 343019661 /nfs/dbraw/zinc/01/96/61/343019661.db2.gz LDWRCKVIXHOGQE-UHFFFAOYSA-N 0 0 192.174 0.905 40 0 ACABRN CC1(C)OC[C@@H](/C=C/CO)O1 8699999 343019808 /nfs/dbraw/zinc/01/98/08/343019808.db2.gz OZYZQEWPEYGVRU-KGGZQZJCSA-N 0 0 158.197 0.686 40 0 ACABRN CNC(=O)C(=O)NC1CCCCC1 8737337 343020582 /nfs/dbraw/zinc/02/05/82/343020582.db2.gz ZPJSQTVSAXFFGJ-UHFFFAOYSA-N 0 0 184.239 0.181 40 0 ACABRN CSc1nc2nc(C)cc(N)n2n1 8730792 343020617 /nfs/dbraw/zinc/02/06/17/343020617.db2.gz QMBMCMYMCPUINK-UHFFFAOYSA-N 0 0 195.251 0.737 40 0 ACABRN CCn1c(=S)[nH]c2c(=O)[nH]cnc21 8783124 343021359 /nfs/dbraw/zinc/02/13/59/343021359.db2.gz QRYRYCNAVUBRCN-UHFFFAOYSA-N 0 0 196.235 0.428 40 0 ACABRN C=Cn1nnc(NC(=O)CC)n1 10119587 343022100 /nfs/dbraw/zinc/02/21/00/343022100.db2.gz KVKATRYDYIGGPO-UHFFFAOYSA-N 0 0 167.172 0.122 40 0 ACABRN C=Cn1nnc(NC(=O)CCCC)n1 10119589 343022033 /nfs/dbraw/zinc/02/20/33/343022033.db2.gz VTAXCQLXKKWOFE-UHFFFAOYSA-N 0 0 195.226 0.902 40 0 ACABRN CC[C@H](C)NC(=O)C(=O)NC(C)C 9994551 343022146 /nfs/dbraw/zinc/02/21/46/343022146.db2.gz AKMMTZPEPPBTRD-ZETCQYMHSA-N 0 0 186.255 0.426 40 0 ACABRN C=Cn1nnc(NC(=O)C(C)C)n1 10119592 343022151 /nfs/dbraw/zinc/02/21/51/343022151.db2.gz WZFZFCSSPDRSEP-UHFFFAOYSA-N 0 0 181.199 0.368 40 0 ACABRN CNC(=O)NCc1ccco1 9875485 343022160 /nfs/dbraw/zinc/02/21/60/343022160.db2.gz LTWTZLKSYJZNME-UHFFFAOYSA-N 0 0 154.169 0.709 40 0 ACABRN C=Cn1nnc(NC(=O)CC(C)C)n1 10119591 343022199 /nfs/dbraw/zinc/02/21/99/343022199.db2.gz NUUWOJKOLJYWJK-UHFFFAOYSA-N 0 0 195.226 0.758 40 0 ACABRN CNC(=O)Nc1ccncc1 11535877 343022446 /nfs/dbraw/zinc/02/24/46/343022446.db2.gz ONMJSOWGSDMZBC-UHFFFAOYSA-N 0 0 151.169 0.833 40 0 ACABRN Cc1cccc2[nH]c(=O)[nH]c(=O)c12 11919442 343026400 /nfs/dbraw/zinc/02/64/00/343026400.db2.gz OVLVVBLYTQYCCS-UHFFFAOYSA-N 0 0 176.175 0.525 40 0 ACABRN CC1=C2C(=O)NC(=O)N[C@@H]2SC1 11919407 343026522 /nfs/dbraw/zinc/02/65/22/343026522.db2.gz FKIVEMWRSUTCIR-INEUFUBQSA-N 0 0 184.220 0.419 40 0 ACABRN Cc1nnc(Cl)c(C(N)=O)c1C 11919509 343026745 /nfs/dbraw/zinc/02/67/45/343026745.db2.gz HQOGOISWPBGLAA-UHFFFAOYSA-N 0 0 185.614 0.846 40 0 ACABRN CC1=C2C(=O)NC(=O)N[C@@H]2SC1 11919405 343026755 /nfs/dbraw/zinc/02/67/55/343026755.db2.gz FKIVEMWRSUTCIR-UJURSFKZSA-N 0 0 184.220 0.419 40 0 ACABRN CN1C=C2C=C([N+](=O)[O-])C=C[C@H]2N1 11919364 343026775 /nfs/dbraw/zinc/02/67/75/343026775.db2.gz PNEHSKYAKRYCBT-MRVPVSSYSA-N 0 0 179.179 0.419 40 0 ACABRN CC1=C2C(=O)NC(=O)N[C@H]2SC1 11919406 343026826 /nfs/dbraw/zinc/02/68/26/343026826.db2.gz FKIVEMWRSUTCIR-XINAWCOVSA-N 0 0 184.220 0.419 40 0 ACABRN CC1=C2C(=O)NC(=O)N[C@H]2SC1 11919404 343026830 /nfs/dbraw/zinc/02/68/30/343026830.db2.gz FKIVEMWRSUTCIR-NJGYIYPDSA-N 0 0 184.220 0.419 40 0 ACABRN CC(C)Oc1ccc(NN)nn1 11920603 343027044 /nfs/dbraw/zinc/02/70/44/343027044.db2.gz FXKANDWBDARDBX-UHFFFAOYSA-N 0 0 168.200 0.549 40 0 ACABRN C[C@H]1CC[C@H](C)S1(=O)=O 12173683 343028180 /nfs/dbraw/zinc/02/81/80/343028180.db2.gz SHTXSOQYINWPDN-WDSKDSINSA-N 0 0 148.227 0.972 40 0 ACABRN CC(C)Cc1ncc[nH]c1=O 12357062 343028662 /nfs/dbraw/zinc/02/86/62/343028662.db2.gz HDLZGLIOVZJBEE-UHFFFAOYSA-N 0 0 152.197 0.968 40 0 in-vitro ACABRN CCc1cnc(N)nc1N 12344009 343028799 /nfs/dbraw/zinc/02/87/99/343028799.db2.gz FBWGRMITXCRRGD-UHFFFAOYSA-N 0 0 138.174 0.203 40 0 ACABRN CCC(=O)Oc1c(N)n[nH]c1C 12359147 343029202 /nfs/dbraw/zinc/02/92/02/343029202.db2.gz YLLVNRWLGNAEQV-UHFFFAOYSA-N 0 0 169.184 0.616 40 0 ACABRN Cc1cc(C)n([C@H](C)C(N)=O)n1 12398416 343030374 /nfs/dbraw/zinc/03/03/74/343030374.db2.gz GDIUWLNYBTZGOS-SSDOTTSWSA-N 0 0 167.212 0.546 40 0 ACABRN C[C@H]1CS(=O)(=O)C[C@@H](C)O1 12402981 343030414 /nfs/dbraw/zinc/03/04/14/343030414.db2.gz BYFBUKDTCFHYTP-OLQVQODUSA-N 0 0 164.226 0.208 40 0 ACABRN C[C@@]12CC[C@@]3(C)OCC(CO)(CO1)N23 12402595 343030422 /nfs/dbraw/zinc/03/04/22/343030422.db2.gz WOKUYHJTKOEMBG-ULKQDVFKSA-N 0 0 199.250 0.306 40 0 ACABRN Cc1c(Cl)cnn1CC(N)=O 12398383 343030481 /nfs/dbraw/zinc/03/04/81/343030481.db2.gz CCTQDMOCOSOTGO-UHFFFAOYSA-N 0 0 173.603 0.330 40 0 ACABRN CC[C@H](C(N)=O)n1cc(Cl)cn1 12398424 343030496 /nfs/dbraw/zinc/03/04/96/343030496.db2.gz XXJFZGKYPUFKJP-ZCFIWIBFSA-N 0 0 187.630 0.973 40 0 ACABRN Cc1nn([C@@H](C)C(N)=O)cc1Cl 12398402 343030528 /nfs/dbraw/zinc/03/05/28/343030528.db2.gz OFVNSPAKRBIDEA-YFKPBYRVSA-N 0 0 187.630 0.891 40 0 ACABRN C[C@H]1CN(C(N)=O)C[C@@H](C)S1 12403007 343030628 /nfs/dbraw/zinc/03/06/28/343030628.db2.gz XHYWYTPNTHEWKQ-OLQVQODUSA-N 0 0 174.269 0.891 40 0 ACABRN CC[C@@H]1OC(=O)[C@@H](CC)OC1=O 12432952 343030966 /nfs/dbraw/zinc/03/09/66/343030966.db2.gz ISCAXHDGLQCSEG-OLQVQODUSA-N 0 0 172.180 0.644 40 0 ACABRN CC[C@H]1[C@@H](CC)N1S(C)(=O)=O 12410193 343031043 /nfs/dbraw/zinc/03/10/43/343031043.db2.gz FYNFYDHNKCLFQO-DHBOJHSNSA-N 0 0 177.269 0.819 40 0 ACABRN C[C@]1(O)CCC(=O)O1 12953943 343032372 /nfs/dbraw/zinc/03/23/72/343032372.db2.gz WUZOFVDPWQGWAU-RXMQYKEDSA-N 0 0 116.116 0.032 40 0 ACABRN C[C@@]1(O)CCC(=O)O1 12953937 343032407 /nfs/dbraw/zinc/03/24/07/343032407.db2.gz WUZOFVDPWQGWAU-YFKPBYRVSA-N 0 0 116.116 0.032 40 0 ACABRN Cc1ncc(CCO)c(CO)c1O 12914279 343032648 /nfs/dbraw/zinc/03/26/48/343032648.db2.gz OIPBLXQZDPFSMD-UHFFFAOYSA-N 0 0 183.207 0.123 40 0 ACABRN Cn1ccccc1=N 13129802 343032976 /nfs/dbraw/zinc/03/29/76/343032976.db2.gz SSDQZFNBHWFLIZ-UHFFFAOYSA-O 0 0 109.152 0.093 40 0 ACABRN Cc1nc2sccn2c1C(N)=O 13207685 343033135 /nfs/dbraw/zinc/03/31/35/343033135.db2.gz UJMIGFGAFXZFKU-UHFFFAOYSA-N 0 0 181.220 0.803 40 0 ACABRN Cc1ncc(O)c(CO)c1O 13212551 343033557 /nfs/dbraw/zinc/03/35/57/343033557.db2.gz GZGVRQIAKSKZIJ-UHFFFAOYSA-N 0 0 155.153 0.294 40 0 ACABRN Cc1ncc(N)c(CO)c1N 13282780 343033599 /nfs/dbraw/zinc/03/35/99/343033599.db2.gz NJDHXRMZWKTBKK-UHFFFAOYSA-N 0 0 153.185 0.047 40 0 ACABRN Cc1ncccc1CCO 13283264 343033637 /nfs/dbraw/zinc/03/36/37/343033637.db2.gz MFPDJTXHKIFPNP-UHFFFAOYSA-N 0 0 137.182 0.925 40 0 in-vitro ACABRN Cc1ccc(N[N+](=O)[O-])nc1 13214339 343033656 /nfs/dbraw/zinc/03/36/56/343033656.db2.gz YUWXJDHMCNCPNX-UHFFFAOYSA-N 0 0 153.141 0.994 40 0 ACABRN Cc1nc2c(N)cccc2c(=O)[nH]1 13514985 343035672 /nfs/dbraw/zinc/03/56/72/343035672.db2.gz XBMZQMYLSDNXHE-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN Cc1ncc(O)c(N)n1 13517859 343035740 /nfs/dbraw/zinc/03/57/40/343035740.db2.gz APMWJVUIUZNXCZ-UHFFFAOYSA-N 0 0 125.131 0.073 40 0 ACABRN Cn1ccc(C(=O)N2CCCC2)n1 13667872 343036980 /nfs/dbraw/zinc/03/69/80/343036980.db2.gz OLVQSXCDMUBLRV-UHFFFAOYSA-N 0 0 179.223 0.656 40 0 ACABRN CNC(=S)Nc1cnccn1 13784812 343037516 /nfs/dbraw/zinc/03/75/16/343037516.db2.gz DQEJMXPKCHSHQA-UHFFFAOYSA-N 0 0 168.225 0.393 40 0 ACABRN COC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C2 13884430 343037652 /nfs/dbraw/zinc/03/76/52/343037652.db2.gz LVBCACDXSOCLCG-RQJHMYQMSA-N 0 0 155.197 0.111 40 0 ACABRN CNC(=S)NC(C)C 13818759 343037715 /nfs/dbraw/zinc/03/77/15/343037715.db2.gz FOQGRRCSZSDSPW-UHFFFAOYSA-N 0 0 132.232 0.489 40 0 ACABRN CCCCNC(=S)NCCOC 13818837 343037735 /nfs/dbraw/zinc/03/77/35/343037735.db2.gz IEDIEFRTJQVDED-UHFFFAOYSA-N 0 0 190.312 0.897 40 0 ACABRN Oc1ccc2ncnn2c1 18555700 343048850 /nfs/dbraw/zinc/04/88/50/343048850.db2.gz BKACGNZMGNZVIM-UHFFFAOYSA-N 0 0 135.126 0.435 40 0 ACABRN C[C@H](O)[C@H](O)c1ccc(O)cc1 14504437 343039289 /nfs/dbraw/zinc/03/92/89/343039289.db2.gz PIYCCGIPUXJHIW-RCOVLWMOSA-N 0 0 168.192 0.806 40 0 biogenic,in-vitro ACABRN C[C@H](O)[C@@H](O)c1ccc(O)cc1 14504432 343039299 /nfs/dbraw/zinc/03/92/99/343039299.db2.gz PIYCCGIPUXJHIW-IMTBSYHQSA-N 0 0 168.192 0.806 40 0 biogenic,in-vitro ACABRN Cc1nc2ccncc2c(=O)o1 14983201 343040576 /nfs/dbraw/zinc/04/05/76/343040576.db2.gz QALUXOLGOFZLHV-UHFFFAOYSA-N 0 0 162.148 0.891 40 0 ACABRN Cc1c(CO)cncc1CO 14983281 343040627 /nfs/dbraw/zinc/04/06/27/343040627.db2.gz ADQHNAKBHAWHHO-UHFFFAOYSA-N 0 0 153.181 0.375 40 0 ACABRN Cc1ncncc1O 14982946 343040712 /nfs/dbraw/zinc/04/07/12/343040712.db2.gz WPXHBJUNZGWFJD-UHFFFAOYSA-N 0 0 110.116 0.491 40 0 ACABRN CC1(C)OC[C@H](CON)O1 14985546 343041020 /nfs/dbraw/zinc/04/10/20/343041020.db2.gz DCIKEGMDLASJHI-RXMQYKEDSA-N 0 0 147.174 0.028 40 0 in-vitro ACABRN CCc1ccc([C@@H](O)CO)nc1 14989444 343041068 /nfs/dbraw/zinc/04/10/68/343041068.db2.gz ZJVGMMAPYXDZNE-VIFPVBQESA-N 0 0 167.208 0.670 40 0 ACABRN CCc1n[nH]c(=O)n1-c1ccncc1 15879895 343042904 /nfs/dbraw/zinc/04/29/04/343042904.db2.gz OSZLIPPSZHTEIX-UHFFFAOYSA-N 0 0 190.206 0.518 40 0 ACABRN CC1(C)[C@@H](O)O[C@@H](O)C1(C)C 15869092 343042975 /nfs/dbraw/zinc/04/29/75/343042975.db2.gz JYWHYWCFYNRFPE-OLQVQODUSA-N 0 0 160.213 0.706 40 0 ACABRN Cc1ccncc1NC=O 15884417 343043091 /nfs/dbraw/zinc/04/30/91/343043091.db2.gz MXZVQXWMXOJGHV-UHFFFAOYSA-N 0 0 136.154 0.958 40 0 ACABRN Cc1n[nH]c(=S)[nH]c1=O 16039605 343043136 /nfs/dbraw/zinc/04/31/36/343043136.db2.gz XDWRDBJEIRLTFD-UWTATZPHSA-N 0 0 143.171 0.242 40 0 ACABRN CC1(C)C[C@H](O)C[C@H](O)C1 15880088 343043263 /nfs/dbraw/zinc/04/32/63/343043263.db2.gz LDJFUTSVFHJIAC-KNVOCYPGSA-N 0 0 144.214 0.918 40 0 ACABRN CNC(=O)c1ccc(NC)c(N)c1 15864715 343043266 /nfs/dbraw/zinc/04/32/66/343043266.db2.gz SPYSOOZWMLSYMT-UHFFFAOYSA-N 0 0 179.223 0.670 40 0 ACABRN CNC(=S)n1nnc2ccccc21 16189368 343043534 /nfs/dbraw/zinc/04/35/34/343043534.db2.gz VPDRQRDYFOYOQJ-UHFFFAOYSA-N 0 0 192.247 0.784 40 0 ACABRN Cc1ccnc2sc(=S)[n-][n+]12 16363124 343043666 /nfs/dbraw/zinc/04/36/66/343043666.db2.gz QYIADEIMEHQGMP-UHFFFAOYSA-O 0 0 184.269 0.874 40 0 ACABRN Cc1cc(=O)n2c(n1)SCC2=O 16266731 343043735 /nfs/dbraw/zinc/04/37/35/343043735.db2.gz GAHNWRAEFGPGHB-UHFFFAOYSA-N 0 0 182.204 0.298 40 0 ACABRN C[C@H](O)COC(F)(F)F 16159291 343043782 /nfs/dbraw/zinc/04/37/82/343043782.db2.gz MKYMZVXJKBOGLV-VKHMYHEASA-N 0 0 144.092 0.904 40 0 ACABRN CN(C)/C=C/C(=S)N(C)C 16163015 343043808 /nfs/dbraw/zinc/04/38/08/343043808.db2.gz HZUKNCQGFLXMLZ-AATRIKPKSA-N 0 0 158.270 0.951 40 0 ACABRN CC[C@@H]1C(=O)NC[C@@H]1C 16696624 343044251 /nfs/dbraw/zinc/04/42/51/343044251.db2.gz BQFBBOGYICCLDL-WDSKDSINSA-N 0 0 127.187 0.779 40 0 ACABRN CC[C@@H]1C(=O)NC[C@H]1C 16696628 343044263 /nfs/dbraw/zinc/04/42/63/343044263.db2.gz BQFBBOGYICCLDL-RITPCOANSA-N 0 0 127.187 0.779 40 0 ACABRN CC[C@H]1C(=O)NC[C@@H]1C 16696622 343044276 /nfs/dbraw/zinc/04/42/76/343044276.db2.gz BQFBBOGYICCLDL-NTSWFWBYSA-N 0 0 127.187 0.779 40 0 ACABRN CC[C@H]1C(=O)NC[C@H]1C 16696626 343044281 /nfs/dbraw/zinc/04/42/81/343044281.db2.gz BQFBBOGYICCLDL-PHDIDXHHSA-N 0 0 127.187 0.779 40 0 ACABRN CCc1n[nH]c(=S)[nH]c1=O 16887340 343044714 /nfs/dbraw/zinc/04/47/14/343044714.db2.gz NBZOSCCFHLYVDE-UHFFFAOYSA-N 0 0 157.198 0.802 40 0 ACABRN CN1[C@@H]2CSC[C@H]1CC(=O)C2 16952599 343045007 /nfs/dbraw/zinc/04/50/07/343045007.db2.gz NYRXKNVUTSUPFL-KNVOCYPGSA-N 0 0 171.265 0.765 40 0 ACABRN C[C@H]1C[C@@H](C)OC(CO)O1 16942329 343045046 /nfs/dbraw/zinc/04/50/46/343045046.db2.gz JDXMZSMWSDZIFX-MEKDEQNOSA-N 0 0 146.186 0.519 40 0 ACABRN Cc1c2ncnc(N)c2nn1C 16955437 343045068 /nfs/dbraw/zinc/04/50/68/343045068.db2.gz KHQCXJXNFNFLHR-UHFFFAOYSA-N 0 0 163.184 0.254 40 0 ACABRN Cc1nc(N)c(N=O)c(=O)[nH]1 16951967 343045196 /nfs/dbraw/zinc/04/51/96/343045196.db2.gz DRDJDNORXOOBHR-UHFFFAOYSA-N 0 0 154.129 0.058 40 0 in-vitro ACABRN Cc1cc(=O)n2[nH]c(N)cc2n1 16939752 343045230 /nfs/dbraw/zinc/04/52/30/343045230.db2.gz LJLVVSKRGQBAIN-UHFFFAOYSA-N 0 0 164.168 0.602 40 0 ACABRN CN(C)/C=C1/CCOC1=O 17022666 343045449 /nfs/dbraw/zinc/04/54/49/343045449.db2.gz TVGHSXBYKSMSHY-WAYWQWQTSA-N 0 0 141.170 0.379 40 0 ACABRN Cc1nn2c(=O)nc[nH]c2c1Cl 17003086 343045451 /nfs/dbraw/zinc/04/54/51/343045451.db2.gz ODGMVZCTBOALGK-UHFFFAOYSA-N 0 0 184.586 0.792 40 0 ACABRN CC[C@H](C)c1c(N)[nH]c(N)nc1=O 17039667 343045506 /nfs/dbraw/zinc/04/55/06/343045506.db2.gz UYJMOBXSLDCXBL-BYPYZUCNSA-N 0 0 182.227 0.448 40 0 ACABRN Cc1ncc2c(=O)[nH]cnc2n1 16977279 343045542 /nfs/dbraw/zinc/04/55/42/343045542.db2.gz UVSVQMRTTNIEEM-UHFFFAOYSA-N 0 0 162.152 0.434 40 0 ACABRN C[C@H]1CC=CC(=O)N1 16990416 343045556 /nfs/dbraw/zinc/04/55/56/343045556.db2.gz PKDBCYDTRARLME-YFKPBYRVSA-N 0 0 111.144 0.451 40 0 ACABRN Cc1nc2c(N)nn(C)c2nc1C 16980624 343045628 /nfs/dbraw/zinc/04/56/28/343045628.db2.gz ZAIXOXIGSRZYOF-UHFFFAOYSA-N 0 0 177.211 0.562 40 0 ACABRN Cc1c(CO)[nH]c(=S)[nH]c1=O 16978416 343045643 /nfs/dbraw/zinc/04/56/43/343045643.db2.gz RNUYIILNINUSPP-UHFFFAOYSA-N 0 0 172.209 0.233 40 0 ACABRN Cc1cc(C)n2c(N)nnc2n1 17014109 343045669 /nfs/dbraw/zinc/04/56/69/343045669.db2.gz MCPFJJGUBJPZQH-UHFFFAOYSA-N 0 0 163.184 0.323 40 0 ACABRN Cc1nc2[nH]nc(N)c2nc1C 16981628 343045682 /nfs/dbraw/zinc/04/56/82/343045682.db2.gz PACRXBIRSBYZHI-UHFFFAOYSA-N 0 0 163.184 0.552 40 0 ACABRN Cc1cc(O)c2c(=O)[nH]nc-2[nH]1 16982916 343045685 /nfs/dbraw/zinc/04/56/85/343045685.db2.gz KVVBXGWVNVZOTF-UHFFFAOYSA-N 0 0 165.152 0.265 40 0 in-vitro ACABRN C[C@]1(O)CCC[C@@]1(C)O 17147987 343045892 /nfs/dbraw/zinc/04/58/92/343045892.db2.gz IICHVFLQUNQPON-KNVOCYPGSA-N 0 0 130.187 0.672 40 0 ACABRN CCC(=O)Oc1ccc[nH]c1=O 17062605 343045862 /nfs/dbraw/zinc/04/58/62/343045862.db2.gz UDKIWOLJDMSVCN-UHFFFAOYSA-N 0 0 167.164 0.690 40 0 ACABRN C[C@H](O)CCC[C@@H](C)O 17121382 343045872 /nfs/dbraw/zinc/04/58/72/343045872.db2.gz OZIMXLFSRSPFAS-KNVOCYPGSA-N 0 0 132.203 0.918 40 0 ACABRN C[C@@]12CCC[C@H](O)[C@@H]1O2 17124828 343045890 /nfs/dbraw/zinc/04/58/90/343045890.db2.gz YXTCGMZRVAMAJM-LYFYHCNISA-N 0 0 128.171 0.689 40 0 ACABRN Cc1[nH]nc(-c2ccon2)c1N 17122630 343045923 /nfs/dbraw/zinc/04/59/23/343045923.db2.gz TVQSSAUWTFQCSE-UHFFFAOYSA-N 0 0 164.168 0.955 40 0 ACABRN C[C@@]12CCC[C@@H](O)[C@@H]1O2 17124826 343045986 /nfs/dbraw/zinc/04/59/86/343045986.db2.gz YXTCGMZRVAMAJM-DSYKOEDSSA-N 0 0 128.171 0.689 40 0 ACABRN C[C@H](O)CSC[C@@H](C)O 17145777 343045988 /nfs/dbraw/zinc/04/59/88/343045988.db2.gz WGLYLHNRGWWZMW-OLQVQODUSA-N 0 0 150.243 0.481 40 0 ACABRN CC[C@H](C)c1c(O)nc(N)[nH]c1=O 17111584 343046046 /nfs/dbraw/zinc/04/60/46/343046046.db2.gz OIOCSEBEOUVFGB-BYPYZUCNSA-N 0 0 183.211 0.571 40 0 ACABRN CCCC[C@](C)([NH3+])C(=O)[O-] 17288888 343046304 /nfs/dbraw/zinc/04/63/04/343046304.db2.gz LKZQHZQXROBVOO-ZETCQYMHSA-N 0 0 145.202 0.979 40 0 in-vitro ACABRN C[C@H]1CN(N=O)[C@H](C)CN1N=O 17355086 343046319 /nfs/dbraw/zinc/04/63/19/343046319.db2.gz ZDRKXNMKZRFCCW-OLQVQODUSA-N 0 0 172.188 0.744 40 0 ACABRN CC(C)[C@@H]1CO[C@H]2CCC(=O)N21 17197450 343046344 /nfs/dbraw/zinc/04/63/44/343046344.db2.gz VYIYATUSPBZBPH-CBAPKCEASA-N 0 0 169.224 0.990 40 0 ACABRN C[C@H]1CC2(CC[C@H]1O)OCCO2 17187512 343046414 /nfs/dbraw/zinc/04/64/14/343046414.db2.gz LCTPUJDUSKCUMZ-JGVFFNPUSA-N 0 0 172.224 0.910 40 0 ACABRN C[C@@H]1CC2(CC[C@H]1O)OCCO2 17187509 343046419 /nfs/dbraw/zinc/04/64/19/343046419.db2.gz LCTPUJDUSKCUMZ-HTQZYQBOSA-N 0 0 172.224 0.910 40 0 ACABRN Cc1nnc(=NN)c2ccc[nH]c1-2 17327445 343046423 /nfs/dbraw/zinc/04/64/23/343046423.db2.gz RBRDDTSGRGDOBN-UHFFFAOYSA-N 0 0 175.195 0.619 40 0 ACABRN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O 17353378 343046424 /nfs/dbraw/zinc/04/64/24/343046424.db2.gz MQHLULPKDLJASZ-MRVPVSSYSA-N 0 0 195.218 0.655 40 0 ACABRN Cc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1 17298998 343046427 /nfs/dbraw/zinc/04/64/27/343046427.db2.gz IJMNCEKDBNAZCF-UHFFFAOYSA-N 0 0 182.208 0.617 40 0 ACABRN Cc1nc(CF)cc(=O)[nH]1 17289394 343046434 /nfs/dbraw/zinc/04/64/34/343046434.db2.gz BFOODGFSIMOOBW-UHFFFAOYSA-N 0 0 142.133 0.548 40 0 ACABRN Cc1cn([C@@H]2CCCO2)c(=O)nc1N 17419791 343046646 /nfs/dbraw/zinc/04/66/46/343046646.db2.gz GUSZQTIIJIPCLX-ZETCQYMHSA-N 0 0 195.222 0.443 40 0 ACABRN C[C@H]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 17724827 343047289 /nfs/dbraw/zinc/04/72/89/343047289.db2.gz YUNIXGFUHWNUIZ-RRKCRQDMSA-N 0 0 167.208 0.695 40 0 ACABRN CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18045256 343047658 /nfs/dbraw/zinc/04/76/58/343047658.db2.gz WHRYLXXHLFPFNZ-YWIQKCBGSA-N 0 0 177.203 0.423 40 0 ACABRN Cc1cc(C)n(-c2n[nH]c(C)n2)n1 18077152 343047798 /nfs/dbraw/zinc/04/77/98/343047798.db2.gz JNNKHLRQMIUAPS-UHFFFAOYSA-N 0 0 177.211 0.916 40 0 ACABRN CCCCn1cnc2c(=O)[nH]cnc21 18153755 343047930 /nfs/dbraw/zinc/04/79/30/343047930.db2.gz PYQRTVFFAKSPAO-UHFFFAOYSA-N 0 0 192.222 0.920 40 0 ACABRN CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 18038162 343047975 /nfs/dbraw/zinc/04/79/75/343047975.db2.gz WHRYLXXHLFPFNZ-KVFPUHGPSA-N 0 0 177.203 0.423 40 0 ACABRN CC1=NS(C)(=O)=c2ccccc2=N1 18069273 343047988 /nfs/dbraw/zinc/04/79/88/343047988.db2.gz LDYUFDMXAIAHNY-CYBMUJFWSA-N 0 0 194.259 0.818 40 0 ACABRN Cc1nc2nc[nH]c(=O)c2nc1C 18031420 343047993 /nfs/dbraw/zinc/04/79/93/343047993.db2.gz YZZHLQUXFAOLAA-UHFFFAOYSA-N 0 0 176.179 0.742 40 0 ACABRN Cc1nc2[nH]cnn2c(=O)c1C 18221916 343048528 /nfs/dbraw/zinc/04/85/28/343048528.db2.gz MZDJWAYBZILCHS-UHFFFAOYSA-N 0 0 164.168 0.447 40 0 ACABRN O[C@H]1CCc2oncc2C1 18615965 343048960 /nfs/dbraw/zinc/04/89/60/343048960.db2.gz YEWAZSQJGGXMSF-LURJTMIESA-N 0 0 139.154 0.524 40 0 ACABRN CCn1ncc(C)c1CO 19039783 343049450 /nfs/dbraw/zinc/04/94/50/343049450.db2.gz VQHKGOWSJNRTBP-UHFFFAOYSA-N 0 0 140.186 0.704 40 0 ACABRN CCCN(N)CCC 19167541 343051503 /nfs/dbraw/zinc/05/15/03/343051503.db2.gz ZHHHDUSWMATTFE-UHFFFAOYSA-N 0 0 116.208 0.982 40 0 ACABRN CN(C)NCCCCCNN(C)C 19167594 343051574 /nfs/dbraw/zinc/05/15/74/343051574.db2.gz BDKJMFBJCMBWTB-UHFFFAOYSA-N 0 0 188.319 0.289 40 0 ACABRN Cc1ccc(OCCNN)cc1 19168103 343051579 /nfs/dbraw/zinc/05/15/79/343051579.db2.gz ZNXUPGYQQGUCID-UHFFFAOYSA-N 0 0 166.224 0.837 40 0 ACABRN CCC(C)(C)NN 19170831 343052082 /nfs/dbraw/zinc/05/20/82/343052082.db2.gz VJHLHGFTPAGQSG-UHFFFAOYSA-N 0 0 102.181 0.638 40 0 ACABRN CN(C)CN1CCCC1=O 19203836 343052120 /nfs/dbraw/zinc/05/21/20/343052120.db2.gz YSYKIOUQYSXIPZ-UHFFFAOYSA-N 0 0 142.202 0.128 40 0 ACABRN C[C@H](NN)c1ccc2c(c1)OCO2 19277422 343052505 /nfs/dbraw/zinc/05/25/05/343052505.db2.gz RPRMBSIIYSQVCB-LURJTMIESA-N 0 0 180.207 0.940 40 0 ACABRN C[C@H]1C[C@H]1CNN 19278894 343052957 /nfs/dbraw/zinc/05/29/57/343052957.db2.gz PEMSSOFWUSHKLU-WHFBIAKZSA-N 0 0 100.165 0.106 40 0 in-vitro ACABRN CCCCN1CN=C(NC#N)NC1 19329621 343053305 /nfs/dbraw/zinc/05/33/05/343053305.db2.gz XTVATQPSDLEFCP-UHFFFAOYSA-N 0 0 181.243 0.033 40 0 ACABRN C[C@H](NN)c1cccc(O)c1 19399362 343053855 /nfs/dbraw/zinc/05/38/55/343053855.db2.gz DHCIEOLMZMJEQR-LURJTMIESA-N 0 0 152.197 0.917 40 0 ACABRN C[C@H](NN)c1ccc(O)cc1 19392239 343053869 /nfs/dbraw/zinc/05/38/69/343053869.db2.gz ZJKNRQDAQZLYRR-LURJTMIESA-N 0 0 152.197 0.917 40 0 ACABRN C[C@H](NN)c1ccc2c(c1)OCCO2 19391283 343054045 /nfs/dbraw/zinc/05/40/45/343054045.db2.gz ZHDNTHXWWWXNLD-ZETCQYMHSA-N 0 0 194.234 0.982 40 0 ACABRN Cc1ccc(CNN)o1 19399672 343054085 /nfs/dbraw/zinc/05/40/85/343054085.db2.gz LBNOVXCBLWKXTG-UHFFFAOYSA-N 0 0 126.159 0.551 40 0 ACABRN Cc1ncsc1CNN 19413306 343054489 /nfs/dbraw/zinc/05/44/89/343054489.db2.gz BSOQMKRVSSSYIS-UHFFFAOYSA-N 0 0 143.215 0.415 40 0 ACABRN CC[C@H](C)NC(=O)CC(C)=O 19412955 343054561 /nfs/dbraw/zinc/05/45/61/343054561.db2.gz CTOICXZEEXECEK-LURJTMIESA-N 0 0 157.213 0.880 40 0 ACABRN Cc1cc(CN2CCOCC2)[nH]n1 19419559 343054838 /nfs/dbraw/zinc/05/48/38/343054838.db2.gz FWSVXLAQDWUTBY-UHFFFAOYSA-N 0 0 181.239 0.550 40 0 ACABRN CNC(=O)COc1cccc(C=O)c1 19432736 343055188 /nfs/dbraw/zinc/05/51/88/343055188.db2.gz CPUAYRUYCAEGCU-UHFFFAOYSA-N 0 0 193.202 0.624 40 0 ACABRN CNC(=O)COc1ccc(C=O)cc1 19478086 343056334 /nfs/dbraw/zinc/05/63/34/343056334.db2.gz OMBQRGCYHSVMHE-UHFFFAOYSA-N 0 0 193.202 0.624 40 0 ACABRN C[C@H](F)c1cc(=O)[nH]cn1 19615728 343057417 /nfs/dbraw/zinc/05/74/17/343057417.db2.gz JDOIUIUOQJNADX-BYPYZUCNSA-N 0 0 142.133 0.800 40 0 ACABRN CN1CCN(C(=O)C2CC2)CC1 19681164 343058064 /nfs/dbraw/zinc/05/80/64/343058064.db2.gz SNEVDKGEMJSGQL-UHFFFAOYSA-N 0 0 168.240 0.170 40 0 ACABRN CCCCCCS(=O)(=O)NN 19690983 343058539 /nfs/dbraw/zinc/05/85/39/343058539.db2.gz YOSRAPGXBADCSA-UHFFFAOYSA-N 0 0 180.273 0.360 40 0 ACABRN Cc1ccnc([C@H]2COCCN2)n1 19686709 343058577 /nfs/dbraw/zinc/05/85/77/343058577.db2.gz HUNQCLSCUREBLH-MRVPVSSYSA-N 0 0 179.223 0.446 40 0 ACABRN CNC(=O)c1cnc(C)nc1C 19936897 343064472 /nfs/dbraw/zinc/06/44/72/343064472.db2.gz QGASUXPVGADQAO-UHFFFAOYSA-N 0 0 165.196 0.453 40 0 ACABRN Cc1ncc(C(=O)NC2CC2)c(C)n1 19936907 343064563 /nfs/dbraw/zinc/06/45/63/343064563.db2.gz QNXODRNISSVSMB-UHFFFAOYSA-N 0 0 191.234 0.986 40 0 ACABRN CNC(=O)COc1ccc(F)cc1 19935016 343064581 /nfs/dbraw/zinc/06/45/81/343064581.db2.gz MDLVFULIVFYGIH-UHFFFAOYSA-N 0 0 183.182 0.951 40 0 ACABRN Cc1nccc(C=O)c1O 20443391 343073616 /nfs/dbraw/zinc/07/36/16/343073616.db2.gz DVFATWQSLSDUTH-UHFFFAOYSA-N 0 0 137.138 0.908 40 0 ACABRN Cc1c(N)cc(C(N)=O)cc1N 20154675 343068236 /nfs/dbraw/zinc/06/82/36/343068236.db2.gz LJLAEPKHBZVOFG-UHFFFAOYSA-N 0 0 165.196 0.258 40 0 ACABRN Cc1cc(C=O)c(C)n1NC(N)=O 20216374 343069489 /nfs/dbraw/zinc/06/94/89/343069489.db2.gz USVQXZZOXPHLPR-UHFFFAOYSA-N 0 0 181.195 0.540 40 0 ACABRN C[C@H]([NH2+]Cc1ccco1)C(=O)[O-] 20216490 343069586 /nfs/dbraw/zinc/06/95/86/343069586.db2.gz VUBJFICSUDBNJD-LURJTMIESA-N 0 0 169.180 0.842 40 0 ACABRN Cc1ccc(C(N)=O)c(N)n1 20272877 343070993 /nfs/dbraw/zinc/07/09/93/343070993.db2.gz LPXQDHBKGPBRMI-UHFFFAOYSA-N 0 0 151.169 0.071 40 0 ACABRN C[C@H](Oc1ccc(C=O)cc1)C(N)=O 20297639 343071396 /nfs/dbraw/zinc/07/13/96/343071396.db2.gz DUDNGQXUMJEXMR-ZETCQYMHSA-N 0 0 193.202 0.752 40 0 ACABRN C[C@H](Oc1cccc(C=O)c1)C(N)=O 20297424 343071424 /nfs/dbraw/zinc/07/14/24/343071424.db2.gz PEYDQVCVQWNRRK-ZETCQYMHSA-N 0 0 193.202 0.752 40 0 ACABRN CC(C)N1CCS(=O)(=O)CC1 20421246 343072635 /nfs/dbraw/zinc/07/26/35/343072635.db2.gz SBGPTVPFOZMRNV-UHFFFAOYSA-N 0 0 177.269 0.125 40 0 ACABRN C[C@H](Oc1cccc(N)c1)C(N)=O 20388333 343072748 /nfs/dbraw/zinc/07/27/48/343072748.db2.gz QHVAEUSDENYBOO-LURJTMIESA-N 0 0 180.207 0.521 40 0 ACABRN CNC(=O)[C@H](C)Oc1cccc(N)c1 20388305 343072853 /nfs/dbraw/zinc/07/28/53/343072853.db2.gz BQJXWCMPBHCEIJ-ZETCQYMHSA-N 0 0 194.234 0.782 40 0 ACABRN CCc1noc(C=O)n1 20441104 343073115 /nfs/dbraw/zinc/07/31/15/343073115.db2.gz WPUVIBWDYJUHQW-UHFFFAOYSA-N 0 0 126.115 0.445 40 0 ACABRN COC(=O)COCC(F)(F)F 20431374 343073319 /nfs/dbraw/zinc/07/33/19/343073319.db2.gz OJCLWGJVTBMCFT-UHFFFAOYSA-N 0 0 172.102 0.738 40 0 ACABRN Cc1cc(C)n(CN2CCOCC2)n1 20789949 343074605 /nfs/dbraw/zinc/07/46/05/343074605.db2.gz YZZQOIYGHDBSIB-UHFFFAOYSA-N 0 0 195.266 0.790 40 0 ACABRN Cc1nnc(SC(C)C)n1N 20842429 343074623 /nfs/dbraw/zinc/07/46/23/343074623.db2.gz OVVPPNILSAKXAR-UHFFFAOYSA-N 0 0 172.257 0.801 40 0 ACABRN CCCCN1C[C@@H](C(N)=O)CC1=O 21450860 343075544 /nfs/dbraw/zinc/07/55/44/343075544.db2.gz XJFFSRRMZQMOON-ZETCQYMHSA-N 0 0 184.239 0.120 40 0 ACABRN CCCCN1C[C@H](C(N)=O)CC1=O 21450861 343075636 /nfs/dbraw/zinc/07/56/36/343075636.db2.gz XJFFSRRMZQMOON-SSDOTTSWSA-N 0 0 184.239 0.120 40 0 ACABRN Cc1c(F)cnc(N)c1O 21981856 343076695 /nfs/dbraw/zinc/07/66/95/343076695.db2.gz CCFWIARDCWRFIB-UHFFFAOYSA-N 0 0 142.133 0.817 40 0 ACABRN Cc1cnc(N)c(O)c1F 21981848 343076751 /nfs/dbraw/zinc/07/67/51/343076751.db2.gz HGWDBYSJCQGLEB-UHFFFAOYSA-N 0 0 142.133 0.817 40 0 ACABRN Cc1ccnc(S(C)(=O)=O)c1 21981981 343076950 /nfs/dbraw/zinc/07/69/50/343076950.db2.gz SUWLYJOIXOWQAO-UHFFFAOYSA-N 0 0 171.221 0.794 40 0 ACABRN Cc1ccc(S(C)(=O)=O)nc1 21981984 343076983 /nfs/dbraw/zinc/07/69/83/343076983.db2.gz JXSMDKCYNPJOFK-UHFFFAOYSA-N 0 0 171.221 0.794 40 0 ACABRN CC(C)c1nc(=O)[nH]o1 21984655 343077023 /nfs/dbraw/zinc/07/70/23/343077023.db2.gz HEZFWGBIUWUHAG-UHFFFAOYSA-N 0 0 128.131 0.899 40 0 ACABRN C[C@H]1C[NH2+]CC[C@H]1CC(=O)[O-] 21986778 343077274 /nfs/dbraw/zinc/07/72/74/343077274.db2.gz GFBDQTKDCVNTTR-BQBZGAKWSA-N 0 0 157.213 0.707 40 0 ACABRN C[C@H]1C[NH2+]CC[C@@H]1CC(=O)[O-] 21986774 343077344 /nfs/dbraw/zinc/07/73/44/343077344.db2.gz GFBDQTKDCVNTTR-NKWVEPMBSA-N 0 0 157.213 0.707 40 0 ACABRN C[C@H]1CC[C@H](CC(=O)[O-])[NH2+]1 21986763 343077376 /nfs/dbraw/zinc/07/73/76/343077376.db2.gz KIZLMSXUEMECGH-NTSWFWBYSA-N 0 0 143.186 0.602 40 0 ACABRN CCOC(=O)[C@@H](CC)N1CCCC1=O 22005965 343077542 /nfs/dbraw/zinc/07/75/42/343077542.db2.gz SHDMCZAXOGVTRN-MRVPVSSYSA-N 0 0 199.250 0.951 40 0 in-vitro ACABRN Cc1cc2c(nc1C)[nH]c(=O)n2C 22061290 343078051 /nfs/dbraw/zinc/07/80/51/343078051.db2.gz RNIWKAXDCMVXKQ-UHFFFAOYSA-N 0 0 177.207 0.878 40 0 in-vitro ACABRN CCC(CC)[C@@H]1NC(=O)NC1=O 22065701 343078133 /nfs/dbraw/zinc/07/81/33/343078133.db2.gz VZJBLSZIXFZMPD-LURJTMIESA-N 0 0 170.212 0.631 40 0 in-vitro ACABRN CCC(CC)[C@H]1NC(=O)NC1=O 22065704 343078184 /nfs/dbraw/zinc/07/81/84/343078184.db2.gz VZJBLSZIXFZMPD-ZCFIWIBFSA-N 0 0 170.212 0.631 40 0 in-vitro ACABRN CCc1cnc(C)[nH]c1=O 22115018 343078654 /nfs/dbraw/zinc/07/86/54/343078654.db2.gz WCNJJKNTPOYTQD-UHFFFAOYSA-N 0 0 138.170 0.641 40 0 ACABRN CC[C@H](C(=O)[O-])[NH+]1CCN(C)CC1 22122557 343078681 /nfs/dbraw/zinc/07/86/81/343078681.db2.gz PXEAKXXKLRWSAI-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN CC[C@](C)(C(=O)[O-])[NH+](C)C 22122762 343078717 /nfs/dbraw/zinc/07/87/17/343078717.db2.gz IFDSFNMOLBXVNC-SSDOTTSWSA-N 0 0 145.202 0.801 40 0 ACABRN C[C@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 22122475 343078737 /nfs/dbraw/zinc/07/87/37/343078737.db2.gz UYRRLWCTYDIUOL-NKWVEPMBSA-N 0 0 173.212 0.228 40 0 ACABRN CC[C@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 22122590 343078847 /nfs/dbraw/zinc/07/88/47/343078847.db2.gz VMTSSXIRXWSENI-SFYZADRCSA-N 0 0 187.239 0.618 40 0 ACABRN CC[C@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 22122582 343078853 /nfs/dbraw/zinc/07/88/53/343078853.db2.gz VMTSSXIRXWSENI-YUMQZZPRSA-N 0 0 187.239 0.618 40 0 ACABRN C[C@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 22122468 343078865 /nfs/dbraw/zinc/07/88/65/343078865.db2.gz UYRRLWCTYDIUOL-BQBZGAKWSA-N 0 0 173.212 0.228 40 0 ACABRN CC[C@@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 22122579 343078898 /nfs/dbraw/zinc/07/88/98/343078898.db2.gz VMTSSXIRXWSENI-JGVFFNPUSA-N 0 0 187.239 0.618 40 0 ACABRN CC[C@H](C(=O)OC)N(C)C 22123145 343079247 /nfs/dbraw/zinc/07/92/47/343079247.db2.gz BRBDXQKDWYTBSM-ZCFIWIBFSA-N 0 0 145.202 0.500 40 0 ACABRN CC[C@H](OC)C(=O)OC 22123272 343079402 /nfs/dbraw/zinc/07/94/02/343079402.db2.gz UJBNVYLBVGMXPI-YFKPBYRVSA-N 0 0 132.159 0.584 40 0 ACABRN Cc1ccc(S(=O)(=O)CN)cc1 22123957 343079406 /nfs/dbraw/zinc/07/94/06/343079406.db2.gz HELAGCGZPSHHKZ-UHFFFAOYSA-N 0 0 185.248 0.685 40 0 ACABRN Cc1ccnc(NC=O)c1 23993722 343085492 /nfs/dbraw/zinc/08/54/92/343085492.db2.gz ZGQMHGRVSDEWMO-UHFFFAOYSA-N 0 0 136.154 0.958 40 0 ACABRN Cc1ncnc2nccnc12 24602686 343085855 /nfs/dbraw/zinc/08/58/55/343085855.db2.gz WESDBLALURHRDL-UHFFFAOYSA-N 0 0 146.153 0.728 40 0 ACABRN OC[C@H]1COc2cnccc21 24320111 343085916 /nfs/dbraw/zinc/08/59/16/343085916.db2.gz UFIVYMCHSGNVMF-LURJTMIESA-N 0 0 151.165 0.550 40 0 in-vitro ACABRN OCc1noc2ncccc12 24781339 343086612 /nfs/dbraw/zinc/08/66/12/343086612.db2.gz MQHHCIJDCSCGAH-UHFFFAOYSA-N 0 0 150.137 0.715 40 0 ACABRN C[C@H]1CN2CCO[C@@]2(C)O1 25624011 343086992 /nfs/dbraw/zinc/08/69/92/343086992.db2.gz AFRVEOQRRBJDRI-BQBZGAKWSA-N 0 0 143.186 0.411 40 0 in-vitro ACABRN Cc1[nH]nc2ncncc12 26042954 343087552 /nfs/dbraw/zinc/08/75/52/343087552.db2.gz WJRKUGVFONLDHK-UHFFFAOYSA-N 0 0 134.142 0.661 40 0 ACABRN Cc1nc(C=O)cn1C 26461323 343088290 /nfs/dbraw/zinc/08/82/90/343088290.db2.gz MDHCPCYBLAMKAG-UHFFFAOYSA-N 0 0 124.143 0.541 40 0 ACABRN Cc1nc2nccnc2c(=O)[nH]1 26466228 343088427 /nfs/dbraw/zinc/08/84/27/343088427.db2.gz POBQDCSDWWGADK-UHFFFAOYSA-N 0 0 162.152 0.434 40 0 ACABRN CN(C)Cc1cc(N)n(C)n1 26511964 343089150 /nfs/dbraw/zinc/08/91/50/343089150.db2.gz NSPYWSNPROLRSK-UHFFFAOYSA-N 0 0 154.217 0.064 40 0 ACABRN Cc1c(CN(C)C)noc1N 26512527 343089280 /nfs/dbraw/zinc/08/92/80/343089280.db2.gz KBSSQZLFVLGEHO-UHFFFAOYSA-N 0 0 155.201 0.627 40 0 ACABRN CCc1c(COC)noc1N 26512580 343089294 /nfs/dbraw/zinc/08/92/94/343089294.db2.gz JZERQRJPQZFHRU-UHFFFAOYSA-N 0 0 156.185 0.966 40 0 ACABRN CN(C)Cc1cc(N)n[nH]1 26511515 343089338 /nfs/dbraw/zinc/08/93/38/343089338.db2.gz OUPDPRBBXCQCRZ-UHFFFAOYSA-N 0 0 140.190 0.054 40 0 ACABRN CCc1c(COC)nn(C)c1N 26511989 343089348 /nfs/dbraw/zinc/08/93/48/343089348.db2.gz QYOLWQMOQFZANZ-UHFFFAOYSA-N 0 0 169.228 0.711 40 0 ACABRN CCc1c(CN(C)C)noc1N 26512529 343089354 /nfs/dbraw/zinc/08/93/54/343089354.db2.gz GJCSLAYOMPXAEH-UHFFFAOYSA-N 0 0 169.228 0.881 40 0 ACABRN CCc1cc(CO)nn1C 26545300 343089655 /nfs/dbraw/zinc/08/96/55/343089655.db2.gz VUXBCYRZWBSZND-UHFFFAOYSA-N 0 0 140.186 0.475 40 0 ACABRN Cc1ccc2c(=O)[nH]c(=O)oc2c1 26893350 343090357 /nfs/dbraw/zinc/09/03/57/343090357.db2.gz HQUVXRFXGBZDNB-UHFFFAOYSA-N 0 0 177.159 0.790 40 0 ACABRN Cc1cc2[nH]c(=O)[nH]c(=O)c2cc1C 26893433 343090364 /nfs/dbraw/zinc/09/03/64/343090364.db2.gz UERXEKFINUZCRF-UHFFFAOYSA-N 0 0 190.202 0.833 40 0 ACABRN CCc1nc(CO)c[nH]1 26895972 343090764 /nfs/dbraw/zinc/09/07/64/343090764.db2.gz FTWATMWYBQVYGG-UHFFFAOYSA-N 0 0 126.159 0.464 40 0 ACABRN CC1(C)O[C@H]2CCC(=O)[C@H]2O1 26896281 343090777 /nfs/dbraw/zinc/09/07/77/343090777.db2.gz NVWKQINXZFLZPL-NKWVEPMBSA-N 0 0 156.181 0.869 40 0 ACABRN CNC(=O)OCC(C)(C)CO 26898434 343090800 /nfs/dbraw/zinc/09/08/00/343090800.db2.gz NWWNKQSSEGYLTE-UHFFFAOYSA-N 0 0 161.201 0.361 40 0 ACABRN Cc1cc(-c2nc(N)n[nH]2)ccn1 29395679 343092385 /nfs/dbraw/zinc/09/23/85/343092385.db2.gz UPSVCCMMTFCUNK-UHFFFAOYSA-N 0 0 175.195 0.757 40 0 ACABRN Cc1cc(C(=O)NC2CC2)nn1C 28575506 343092406 /nfs/dbraw/zinc/09/24/06/343092406.db2.gz JINSDVUTKNSFGB-UHFFFAOYSA-N 0 0 179.223 0.621 40 0 ACABRN CC[C@H](C)NC(=O)c1ccnn1C 28576854 343092502 /nfs/dbraw/zinc/09/25/02/343092502.db2.gz RGGFIROVNXINIF-ZETCQYMHSA-N 0 0 181.239 0.948 40 0 ACABRN C[C@H](O)[C@@H](O)/C=C/c1cccc(=O)o1 31166460 343092947 /nfs/dbraw/zinc/09/29/47/343092947.db2.gz HAMNKHJHOZJTEE-PCAUVNBSSA-N 0 0 196.202 0.395 40 0 biogenic,in-vitro ACABRN CC[C@@](C)(OC)C(=O)OC 30769400 343092970 /nfs/dbraw/zinc/09/29/70/343092970.db2.gz PDWYLKIRWBBQJM-SSDOTTSWSA-N 0 0 146.186 0.975 40 0 ACABRN C[C@H](O)[C@H](O)/C=C/c1cccc(=O)o1 31166467 343093092 /nfs/dbraw/zinc/09/30/92/343093092.db2.gz HAMNKHJHOZJTEE-LHFUQYOZSA-N 0 0 196.202 0.395 40 0 biogenic,in-vitro ACABRN CNC(=O)c1ccc(NC)nc1 31342879 343093182 /nfs/dbraw/zinc/09/31/82/343093182.db2.gz AQBFVAQUIGFUHX-UHFFFAOYSA-N 0 0 165.196 0.483 40 0 ACABRN CN(C)c1ccc(C(N)=O)cn1 31342787 343093256 /nfs/dbraw/zinc/09/32/56/343093256.db2.gz HLUIYGVTAGXCRZ-UHFFFAOYSA-N 0 0 165.196 0.247 40 0 ACABRN C[C@H]1CN(C(=S)[S-])[C@H](C)C[NH2+]1 31302420 343093266 /nfs/dbraw/zinc/09/32/66/343093266.db2.gz WZGAXFZTASRQJD-NTSWFWBYSA-N 0 0 190.337 0.883 40 0 ACABRN C[C@H](CON)NC(=O)OC(C)(C)C 32008229 343096442 /nfs/dbraw/zinc/09/64/42/343096442.db2.gz SWALAYUOXONVQW-ZCFIWIBFSA-N 0 0 190.243 0.790 40 0 in-vitro ACABRN C[C@H]1C[NH2+]CCN1C(=S)[S-] 31302418 343093478 /nfs/dbraw/zinc/09/34/78/343093478.db2.gz HLYCTXRRGDDBOW-YFKPBYRVSA-N 0 0 176.310 0.495 40 0 ACABRN C[C@H]1CN(C(=S)[S-])[C@@H](C)C[NH2+]1 31624001 343093832 /nfs/dbraw/zinc/09/38/32/343093832.db2.gz WZGAXFZTASRQJD-WDSKDSINSA-N 0 0 190.337 0.883 40 0 ACABRN C[C@H]1C[NH2+][C@H](C)CN1C(=S)[S-] 31623999 343093869 /nfs/dbraw/zinc/09/38/69/343093869.db2.gz WZGAXFZTASRQJD-RITPCOANSA-N 0 0 190.337 0.883 40 0 ACABRN CC1(C)NC(=O)C(C)(C)N1 31891523 343094156 /nfs/dbraw/zinc/09/41/56/343094156.db2.gz GOZUKDFGVNBSAZ-UHFFFAOYSA-N 0 0 142.202 0.221 40 0 ACABRN Cc1cc(C)nc(C(N)=O)c1 32134080 343097846 /nfs/dbraw/zinc/09/78/46/343097846.db2.gz HRWSRGPWDJADIS-UHFFFAOYSA-N 0 0 150.181 0.797 40 0 ACABRN Cc1cccc(N[N+](=O)[O-])n1 32133562 343097890 /nfs/dbraw/zinc/09/78/90/343097890.db2.gz HAHKPSSJIPXVRQ-UHFFFAOYSA-N 0 0 153.141 0.994 40 0 ACABRN Cc1ccc(C)c(=O)[nH]1 32148141 343098189 /nfs/dbraw/zinc/09/81/89/343098189.db2.gz MDKBXYPRMUMUME-UHFFFAOYSA-N 0 0 123.155 0.992 40 0 ACABRN CC1(C)CC(C(N)=O)C1 32156405 343098974 /nfs/dbraw/zinc/09/89/74/343098974.db2.gz KLXFVGBJERPUNU-UHFFFAOYSA-N 0 0 127.187 0.908 40 0 ACABRN Cc1nc2cnccn2n1 32170577 343099720 /nfs/dbraw/zinc/09/97/20/343099720.db2.gz PRRJKUPWAKHCOO-UHFFFAOYSA-N 0 0 134.142 0.433 40 0 ACABRN On1cccc2ncnc1-2 32172155 343099733 /nfs/dbraw/zinc/09/97/33/343099733.db2.gz REMGQFLUKHNBEN-UHFFFAOYSA-N 0 0 135.126 0.620 40 0 ACABRN Cc1ncc2nccnc2n1 32189010 343100149 /nfs/dbraw/zinc/10/01/49/343100149.db2.gz BIGRRCHSUAXSEE-UHFFFAOYSA-N 0 0 146.153 0.728 40 0 ACABRN Oc1cccc2c1C[C@@H](O)[C@@H](O)C2 32201467 343100521 /nfs/dbraw/zinc/10/05/21/343100521.db2.gz AUKZSCHMOAPNEN-VHSXEESVSA-N 0 0 180.203 0.213 40 0 ACABRN CCCC[C@H](O)C(=O)OC 32215685 343101313 /nfs/dbraw/zinc/10/13/13/343101313.db2.gz IJQZYNRJICMGLS-LURJTMIESA-N 0 0 146.186 0.711 40 0 ACABRN C[C@H](O)C1(CO)CC1 32218185 343101319 /nfs/dbraw/zinc/10/13/19/343101319.db2.gz NGOMCXBCZJZKQB-YFKPBYRVSA-N 0 0 116.160 0.140 40 0 ACABRN CCCC[C@@H](O)C(=O)OC 32215682 343101347 /nfs/dbraw/zinc/10/13/47/343101347.db2.gz IJQZYNRJICMGLS-ZCFIWIBFSA-N 0 0 146.186 0.711 40 0 ACABRN CC(C)[C@H](O)C1(CO)CC1 32227404 343101614 /nfs/dbraw/zinc/10/16/14/343101614.db2.gz ZMQPBAKSPGTRII-ZETCQYMHSA-N 0 0 144.214 0.776 40 0 ACABRN CCc1cc(CO)n[nH]1 32302999 343102160 /nfs/dbraw/zinc/10/21/60/343102160.db2.gz BPJLSYGANNQDOB-UHFFFAOYSA-N 0 0 126.159 0.464 40 0 ACABRN CC[C@@H]1NC(=O)O[C@H]1C 32302121 343102322 /nfs/dbraw/zinc/10/23/22/343102322.db2.gz YBSOFYRXTUQFMN-WHFBIAKZSA-N 0 0 129.159 0.893 40 0 ACABRN CC(C)N1CCC(=O)C1=O 32500789 343102403 /nfs/dbraw/zinc/10/24/03/343102403.db2.gz SVZCEKSXNZLEHC-UHFFFAOYSA-N 0 0 141.170 0.196 40 0 in-vitro ACABRN CCn1nccc1CNC(=O)C1CC1 32648310 343102967 /nfs/dbraw/zinc/10/29/67/343102967.db2.gz OCZJMHNCMWAUON-UHFFFAOYSA-N 0 0 193.250 0.929 40 0 ACABRN CC[C@H](C)NC(=O)c1cnn(C)c1 32648184 343103192 /nfs/dbraw/zinc/10/31/92/343103192.db2.gz NBGWWENHIWWHST-ZETCQYMHSA-N 0 0 181.239 0.948 40 0 ACABRN C[C@H]1[C@@H](C)[NH2+]CCN1C(=S)[S-] 33371586 343104621 /nfs/dbraw/zinc/10/46/21/343104621.db2.gz MLENYZFKVAWVNB-RITPCOANSA-N 0 0 190.337 0.883 40 0 ACABRN C[C@H]1[NH2+]CCN(C(=S)[S-])[C@@H]1C 33371585 343104756 /nfs/dbraw/zinc/10/47/56/343104756.db2.gz MLENYZFKVAWVNB-PHDIDXHHSA-N 0 0 190.337 0.883 40 0 ACABRN O=Cc1cnc([N+](=O)[O-])s1 33494384 343105018 /nfs/dbraw/zinc/10/50/18/343105018.db2.gz XWEXAHYMHQLBHM-UHFFFAOYSA-N 0 0 158.138 0.864 40 0 ACABRN CCC1=C(C)[C@H](O)C(=O)O1 33611070 343105801 /nfs/dbraw/zinc/10/58/01/343105801.db2.gz ZZWOFATXVNKRIR-LURJTMIESA-N 0 0 142.154 0.588 40 0 ACABRN CCn1ccc(=O)c(O)c1 33638842 343105922 /nfs/dbraw/zinc/10/59/22/343105922.db2.gz KSFQNMZAJKFRIO-UHFFFAOYSA-N 0 0 139.154 0.574 40 0 ACABRN CC(C)Sc1nncn1N 33748284 343106123 /nfs/dbraw/zinc/10/61/23/343106123.db2.gz FGNBTHCCYLUEFN-UHFFFAOYSA-N 0 0 158.230 0.492 40 0 ACABRN CC[C@@H](O)OC 33649236 343106195 /nfs/dbraw/zinc/10/61/95/343106195.db2.gz LHENQXAPVKABON-BYPYZUCNSA-N 0 0 90.122 0.361 40 0 ACABRN CCc1nc(CNC(C)=O)no1 33661080 343106208 /nfs/dbraw/zinc/10/62/08/343106208.db2.gz ABHWGIPHWAPANO-UHFFFAOYSA-N 0 0 169.184 0.268 40 0 ACABRN CN(C)C(=O)c1cnsn1 33750662 343106231 /nfs/dbraw/zinc/10/62/31/343106231.db2.gz YLOMXQDVNKYLKF-UHFFFAOYSA-N 0 0 157.198 0.240 40 0 ACABRN CC[C@H](O)OC 33649238 343106275 /nfs/dbraw/zinc/10/62/75/343106275.db2.gz LHENQXAPVKABON-SCSAIBSYSA-N 0 0 90.122 0.361 40 0 ACABRN O=C(Nc1cnsn1)NC1CC1 33796862 343106478 /nfs/dbraw/zinc/10/64/78/343106478.db2.gz IHHMYGVCOIPRCD-UHFFFAOYSA-N 0 0 184.224 0.822 40 0 ACABRN CN1NC(C)(C)NC1=S 33824386 343107146 /nfs/dbraw/zinc/10/71/46/343107146.db2.gz ZQPPLTTUXRJVLP-UHFFFAOYSA-N 0 0 145.231 0.047 40 0 ACABRN CC[C@@H]1CNC(=O)N1 34027298 343108869 /nfs/dbraw/zinc/10/88/69/343108869.db2.gz MZPOVKMGAUDNQF-SCSAIBSYSA-N 0 0 114.148 0.078 40 0 ACABRN Cc1cc(N)ncc1CO 34049594 343108897 /nfs/dbraw/zinc/10/88/97/343108897.db2.gz PTMCCVMDENZESW-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 ACABRN CCc1nc(CCO)cnc1CCO 34017039 343109043 /nfs/dbraw/zinc/10/90/43/343109043.db2.gz GFRYXKSZINFSSE-UHFFFAOYSA-N 0 0 196.250 0.109 40 0 in-vitro ACABRN CC[C@H]1CNC(=O)N1 34027299 343109049 /nfs/dbraw/zinc/10/90/49/343109049.db2.gz MZPOVKMGAUDNQF-BYPYZUCNSA-N 0 0 114.148 0.078 40 0 ACABRN CCC(=O)Nc1n[nH]c(SC)n1 34091670 343110293 /nfs/dbraw/zinc/11/02/93/343110293.db2.gz PDLRWQHEDKKVLM-UHFFFAOYSA-N 0 0 186.240 0.875 40 0 ACABRN Cn1c2c(ccc1=O)CCC2 34102310 343110486 /nfs/dbraw/zinc/11/04/86/343110486.db2.gz ASZOSDBRLAKXIT-UHFFFAOYSA-N 0 0 149.193 0.874 40 0 ACABRN CC(C)n1ncnc1CO 34109198 343110647 /nfs/dbraw/zinc/11/06/47/343110647.db2.gz XIAOMTCYUPNRKB-UHFFFAOYSA-N 0 0 141.174 0.351 40 0 in-vitro ACABRN C[C@H]1COCCO1 34101871 343110678 /nfs/dbraw/zinc/11/06/78/343110678.db2.gz IRTCJFCIQKNFPP-YFKPBYRVSA-N 0 0 102.133 0.422 40 0 ACABRN CC[C@@H](O)CC(C)=O 34111567 343110921 /nfs/dbraw/zinc/11/09/21/343110921.db2.gz ODWYTDVNWFBCLV-ZCFIWIBFSA-N 0 0 116.160 0.736 40 0 ACABRN C[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 34119858 343111335 /nfs/dbraw/zinc/11/13/35/343111335.db2.gz CBDSIHCOUDRMMA-RITPCOANSA-N 0 0 143.186 0.317 40 0 ACABRN CC[C@@H]1CNC(=O)O1 34129499 343111388 /nfs/dbraw/zinc/11/13/88/343111388.db2.gz ZSIFASRPEVGACI-SCSAIBSYSA-N 0 0 115.132 0.505 40 0 ACABRN C[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 34119860 343111406 /nfs/dbraw/zinc/11/14/06/343111406.db2.gz CBDSIHCOUDRMMA-PHDIDXHHSA-N 0 0 143.186 0.317 40 0 ACABRN C[C@H]1CC[NH2+]C[C@H]1C(=O)[O-] 34119857 343111411 /nfs/dbraw/zinc/11/14/11/343111411.db2.gz WKOFYEXTIWYYNM-NTSWFWBYSA-N 0 0 143.186 0.317 40 0 ACABRN CC1(C)OC[C@H]2CCC(=O)N21 34141352 343111636 /nfs/dbraw/zinc/11/16/36/343111636.db2.gz YTXXRLXVAZGQAL-ZCFIWIBFSA-N 0 0 155.197 0.744 40 0 ACABRN Cc1nc(C2CC2)cc(=O)[nH]1 34131467 343111759 /nfs/dbraw/zinc/11/17/59/343111759.db2.gz YWUKTCXFPCHIBZ-UHFFFAOYSA-N 0 0 150.181 0.956 40 0 ACABRN CCCCNC(=O)COC 34129853 343111826 /nfs/dbraw/zinc/11/18/26/343111826.db2.gz JVIGKFIVTJYCNB-UHFFFAOYSA-N 0 0 145.202 0.549 40 0 ACABRN CC(C)(O)[C@H](F)CCO 34163973 343112428 /nfs/dbraw/zinc/11/24/28/343112428.db2.gz QLUGPYWTSBBCMO-RXMQYKEDSA-N 0 0 136.166 0.478 40 0 ACABRN OC1COc2ccccc2OC1 34184445 343112878 /nfs/dbraw/zinc/11/28/78/343112878.db2.gz QETZKHPIZAYADG-UHFFFAOYSA-N 0 0 166.176 0.819 40 0 ACABRN CO[C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@H]12 34198896 343113303 /nfs/dbraw/zinc/11/33/03/343113303.db2.gz RNHBZJGMAYMLBE-OOJXKGFFSA-N 0 0 188.223 0.898 40 0 ACABRN NC(CF)(CF)CF 34192601 343113346 /nfs/dbraw/zinc/11/33/46/343113346.db2.gz WWEFJBJIHJMDNB-UHFFFAOYSA-N 0 0 127.109 0.592 40 0 ACABRN Cc1cccc2no[n+]([O-])c12 34215938 343113610 /nfs/dbraw/zinc/11/36/10/343113610.db2.gz KQQHBJZOWUYLPF-UHFFFAOYSA-N 0 0 150.137 0.770 40 0 ACABRN Cn1ncc2c1CCC(=O)C2 34234718 343113969 /nfs/dbraw/zinc/11/39/69/343113969.db2.gz MROQHXYFRGTYHP-UHFFFAOYSA-N 0 0 150.181 0.478 40 0 ACABRN CN1C(=O)[C@H](N)[C@@H]1c1ccccc1 34223867 343113996 /nfs/dbraw/zinc/11/39/96/343113996.db2.gz WSZGYCUJTYMCTB-BDAKNGLRSA-N 0 0 176.219 0.527 40 0 ACABRN CN1C(=O)[C@H](N)[C@H]1c1ccccc1 34223866 343114011 /nfs/dbraw/zinc/11/40/11/343114011.db2.gz WSZGYCUJTYMCTB-RKDXNWHRSA-N 0 0 176.219 0.527 40 0 ACABRN CN1C(=O)[C@@H](N)[C@H]1c1ccccc1 34223864 343114150 /nfs/dbraw/zinc/11/41/50/343114150.db2.gz WSZGYCUJTYMCTB-DTWKUNHWSA-N 0 0 176.219 0.527 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@H]1c1ccccc1 34223865 343114193 /nfs/dbraw/zinc/11/41/93/343114193.db2.gz WSZGYCUJTYMCTB-IUCAKERBSA-N 0 0 176.219 0.527 40 0 ACABRN Cc1cc(C)nc(-n2ncnc2N)n1 34304357 343116016 /nfs/dbraw/zinc/11/60/16/343116016.db2.gz LUPUPGUFKGLLGG-UHFFFAOYSA-N 0 0 190.210 0.256 40 0 ACABRN COC(=O)C[C@@]1(C)CCC(=O)O1 34316816 343116265 /nfs/dbraw/zinc/11/62/65/343116265.db2.gz YBONZTCKXPZVAN-MRVPVSSYSA-N 0 0 172.180 0.645 40 0 ACABRN COC(=O)[C@H]1N[C@H]1c1ccccc1 34319203 343116329 /nfs/dbraw/zinc/11/63/29/343116329.db2.gz FCVUIWBWIUKGDX-IUCAKERBSA-N 0 0 177.203 0.873 40 0 ACABRN CN(C)Cc1cc[nH]n1 34368841 343117346 /nfs/dbraw/zinc/11/73/46/343117346.db2.gz LLKOZMHYQAXSJG-UHFFFAOYSA-N 0 0 125.175 0.471 40 0 in-vitro ACABRN CN(C)CC(=O)Nc1cccnc1 34413890 343118965 /nfs/dbraw/zinc/11/89/65/343118965.db2.gz GBVFBLISANEDJW-UHFFFAOYSA-N 0 0 179.223 0.582 40 0 ACABRN CCCCC(=[NH2+])NCC(=O)[O-] 34448599 343119371 /nfs/dbraw/zinc/11/93/71/343119371.db2.gz OKDCVNHVIRGSJZ-UHFFFAOYSA-N 0 0 158.201 0.828 40 0 ACABRN CN(C)C(=O)c1ccccc1CO 34499925 343120341 /nfs/dbraw/zinc/12/03/41/343120341.db2.gz YAJRYJSLJWFNJU-UHFFFAOYSA-N 0 0 179.219 0.881 40 0 ACABRN Cc1cnccc1N[N+](=O)[O-] 34518893 343120858 /nfs/dbraw/zinc/12/08/58/343120858.db2.gz PBUJIYKIDOXTJP-UHFFFAOYSA-N 0 0 153.141 0.416 40 0 ACABRN CN(CC(N)=O)C(=O)OC(C)(C)C 34537802 343121074 /nfs/dbraw/zinc/12/10/74/343121074.db2.gz KKKYGKPEODIFET-UHFFFAOYSA-N 0 0 188.227 0.339 40 0 ACABRN COC(=O)[C@@H]1N[C@@H]1c1ccccc1 34589292 343122392 /nfs/dbraw/zinc/12/23/92/343122392.db2.gz FCVUIWBWIUKGDX-RKDXNWHRSA-N 0 0 177.203 0.873 40 0 ACABRN COC(=O)[C@H]1N[C@@H]1c1ccccc1 34589291 343122638 /nfs/dbraw/zinc/12/26/38/343122638.db2.gz FCVUIWBWIUKGDX-BDAKNGLRSA-N 0 0 177.203 0.873 40 0 ACABRN COC(=O)[C@@H]1N[C@H]1c1ccccc1 34589290 343122539 /nfs/dbraw/zinc/12/25/39/343122539.db2.gz FCVUIWBWIUKGDX-DTWKUNHWSA-N 0 0 177.203 0.873 40 0 ACABRN NC(=[NH2+])N1CCC(CC(=O)[O-])CC1 34593459 343122802 /nfs/dbraw/zinc/12/28/02/343122802.db2.gz YTKMPUUPNPIZBX-UHFFFAOYSA-N 0 0 185.227 0.067 40 0 ACABRN CC[C@@H]1CC(=C(C)O)C(=O)O1 34617765 343123394 /nfs/dbraw/zinc/12/33/94/343123394.db2.gz KRCFMTREVNAMCY-RNFRBKRXSA-N 0 0 156.181 0.917 40 0 ACABRN CC[C@H]1CC(=C(C)O)C(=O)O1 34617766 343123467 /nfs/dbraw/zinc/12/34/67/343123467.db2.gz KRCFMTREVNAMCY-NKWVEPMBSA-N 0 0 156.181 0.917 40 0 ACABRN CC[C@@H]1CC(=C(C)O)C(=O)O1 34617767 343123574 /nfs/dbraw/zinc/12/35/74/343123574.db2.gz KRCFMTREVNAMCY-RQJHMYQMSA-N 0 0 156.181 0.917 40 0 ACABRN CC1(C)OCC[C@H](CO)O1 34621686 343123765 /nfs/dbraw/zinc/12/37/65/343123765.db2.gz VHFPDSDOOGPPBS-ZCFIWIBFSA-N 0 0 146.186 0.520 40 0 ACABRN CCOC(=O)C1C(=O)NN=C1CC 34618548 343123837 /nfs/dbraw/zinc/12/38/37/343123837.db2.gz RGVHOSRLNZCYSV-UHFFFAOYSA-N 0 0 184.195 0.854 40 0 ACABRN COC(=O)[C@@H]1[C@H]2CCO[C@H]21 34621652 343123852 /nfs/dbraw/zinc/12/38/52/343123852.db2.gz GXZWDGVVQCYWMR-HSUXUTPPSA-N 0 0 142.154 0.194 40 0 ACABRN CCCC[C@@H]([NH2+]C)C(=O)[O-] 34627050 343124051 /nfs/dbraw/zinc/12/40/51/343124051.db2.gz FPDYKABXINADKS-ZCFIWIBFSA-N 0 0 145.202 0.849 40 0 in-vitro ACABRN CCOC(=O)c1cn(C)nc1COC 34770560 343125260 /nfs/dbraw/zinc/12/52/60/343125260.db2.gz NAGUTTJCOWKKEZ-UHFFFAOYSA-N 0 0 198.222 0.743 40 0 ACABRN CN(C)CN1C(=O)CSC1=O 34863699 343125551 /nfs/dbraw/zinc/12/55/51/343125551.db2.gz AJIZVLLALNYGJB-UHFFFAOYSA-N 0 0 174.225 0.201 40 0 ACABRN CCn1ncc(C(N)=O)c1C 34925189 343125574 /nfs/dbraw/zinc/12/55/74/343125574.db2.gz ASQOAGSLLSWLMK-UHFFFAOYSA-N 0 0 153.185 0.310 40 0 ACABRN Cc1cccc(-n2cnnn2)n1 35000316 343127017 /nfs/dbraw/zinc/12/70/17/343127017.db2.gz WWJVZIUJMMIRQL-UHFFFAOYSA-N 0 0 161.168 0.366 40 0 ACABRN C[N@H+](CCC(=O)[O-])Cc1ccncc1 35207629 343130168 /nfs/dbraw/zinc/13/01/68/343130168.db2.gz UNVITKXYWWBWJQ-UHFFFAOYSA-N 0 0 194.234 0.988 40 0 ACABRN CN(C)c1nc2[nH]ccc2c(=O)[nH]1 35305516 343131650 /nfs/dbraw/zinc/13/16/50/343131650.db2.gz PCORIGLMCNREOE-UHFFFAOYSA-N 0 0 178.195 0.317 40 0 ACABRN Cc1cc2c(=O)[nH]c(N(C)C)nc2[nH]1 35305501 343131786 /nfs/dbraw/zinc/13/17/86/343131786.db2.gz MRATUVOJFUAVDQ-UHFFFAOYSA-N 0 0 192.222 0.626 40 0 ACABRN C[C@H](Nc1cc[nH+]cc1)C(=O)[O-] 35407240 343132546 /nfs/dbraw/zinc/13/25/46/343132546.db2.gz SAAQPSNNIOGFSQ-LURJTMIESA-N 0 0 166.180 0.967 40 0 ACABRN C[C@H]1C[C@H](O)/C=C/[C@H](O)/C=C\C(=O)O1 35458091 343132569 /nfs/dbraw/zinc/13/25/69/343132569.db2.gz MKPZLFSGCUYQEY-YIYNDRPXSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN CCc1cc2c(c(=O)[nH]1)CNC2=O 35572401 343133203 /nfs/dbraw/zinc/13/32/03/343133203.db2.gz RSBUABRFMGKECF-UHFFFAOYSA-N 0 0 178.191 0.181 40 0 ACABRN CNC(=S)n1cccn1 35585845 343133333 /nfs/dbraw/zinc/13/33/33/343133333.db2.gz XYKRDZSEPCZPOP-UHFFFAOYSA-N 0 0 141.199 0.236 40 0 ACABRN C[C@H](O)[C@@H](O)OCc1ccccc1 35626976 343135144 /nfs/dbraw/zinc/13/51/44/343135144.db2.gz FZBNYQKFWNXXPP-WPRPVWTQSA-N 0 0 182.219 0.902 40 0 ACABRN Cc1cnc2cc(N)nn2c1 35655685 343136172 /nfs/dbraw/zinc/13/61/72/343136172.db2.gz ZVTVOJZJNSVRHQ-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN C[C@H]1CN2CCO[C@]2(C)O1 35799624 343139549 /nfs/dbraw/zinc/13/95/49/343139549.db2.gz AFRVEOQRRBJDRI-NKWVEPMBSA-N 0 0 143.186 0.411 40 0 in-vitro ACABRN CCCNC(=O)c1cn[nH]c1 36164745 343141434 /nfs/dbraw/zinc/14/14/34/343141434.db2.gz NIEADRHTHWORFT-UHFFFAOYSA-N 0 0 153.185 0.550 40 0 ACABRN Cc1cc2c(=O)nc(N)[nH]c2s1 36222689 343141655 /nfs/dbraw/zinc/14/16/55/343141655.db2.gz JZPBGYVCJZLUQM-UHFFFAOYSA-N 0 0 181.220 0.875 40 0 ACABRN CCCNC(=O)NC1CC1 36178815 343141797 /nfs/dbraw/zinc/14/17/97/343141797.db2.gz NUCUGFMAOCBNBT-UHFFFAOYSA-N 0 0 142.202 0.858 40 0 ACABRN CC[C@H](C)[C@@H](NC(C)=O)C(=O)OC 36404594 343144738 /nfs/dbraw/zinc/14/47/38/343144738.db2.gz JPQWQTHLAKUOOA-POYBYMJQSA-N 0 0 187.239 0.710 40 0 ACABRN COC(=O)[C@H]1[C@H]2C[C@@H]3[C@H](C2=O)[C@@H]31 36404261 343144962 /nfs/dbraw/zinc/14/49/62/343144962.db2.gz JSISJOWGBCKCEN-XUVCUMPTSA-N 0 0 166.176 0.240 40 0 ACABRN O=S(n1ccnc1)n1ccnc1 36420117 343145362 /nfs/dbraw/zinc/14/53/62/343145362.db2.gz CNJBTSUNQWPABV-UHFFFAOYSA-N 0 0 182.208 0.055 40 0 ACABRN O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2O 36437610 343145751 /nfs/dbraw/zinc/14/57/51/343145751.db2.gz ZAQZPNNBRRVLSI-RULNZFCNSA-N 0 0 142.198 0.528 40 0 ACABRN CC1(C)OC[C@H](/C=C\CO)O1 36458722 343145938 /nfs/dbraw/zinc/14/59/38/343145938.db2.gz OZYZQEWPEYGVRU-AVALRIAPSA-N 0 0 158.197 0.686 40 0 ACABRN O=c1[nH]ncn2nc(C3CC3)cc12 36612326 343146549 /nfs/dbraw/zinc/14/65/49/343146549.db2.gz AGMUKKMIMFVGRU-UHFFFAOYSA-N 0 0 176.179 0.707 40 0 ACABRN CCc1nc(C)c(C)[nH]c1=O 36618543 343146884 /nfs/dbraw/zinc/14/68/84/343146884.db2.gz JLQKQIUTUSRDNF-UHFFFAOYSA-N 0 0 152.197 0.949 40 0 ACABRN C[C@H](O)C(=O)N1CCCCCC1 36757520 343148983 /nfs/dbraw/zinc/14/89/83/343148983.db2.gz UMVSNQCZRLAJLT-QMMMGPOBSA-N 0 0 171.240 0.770 40 0 ACABRN CCc1nnc(CO)o1 36757550 343149147 /nfs/dbraw/zinc/14/91/47/343149147.db2.gz IBEDFUMZEPUSBF-UHFFFAOYSA-N 0 0 128.131 0.124 40 0 ACABRN C[C@](C(=O)[O-])(C1CC1)[NH+]1CCOCC1 37358888 343166274 /nfs/dbraw/zinc/16/62/74/343166274.db2.gz ROSDTZUMKRXTSP-SNVBAGLBSA-N 0 0 199.250 0.572 40 0 ACABRN Cc1cc(=O)[nH]c(-c2cnn(C)c2)n1 37409066 343168174 /nfs/dbraw/zinc/16/81/74/343168174.db2.gz ZCFYHLSIKNXHBR-UHFFFAOYSA-N 0 0 190.206 0.479 40 0 ACABRN C[C@H](O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 37688187 343174274 /nfs/dbraw/zinc/17/42/74/343174274.db2.gz NNYOABTZLCYYDN-YUMQZZPRSA-N 0 0 187.239 0.164 40 0 ACABRN CC[C@H](C)[C@H](C)NN 37745360 343177249 /nfs/dbraw/zinc/17/72/49/343177249.db2.gz VMRUYIGRRYOIOC-WDSKDSINSA-N 0 0 116.208 0.884 40 0 ACABRN O[C@H]1COC[C@H]1Nc1cccc(F)c1 37878746 343179864 /nfs/dbraw/zinc/17/98/64/343179864.db2.gz IHVBLEKVRFRKKG-ZJUUUORDSA-N 0 0 197.209 0.997 40 0 ACABRN CC[C@H]1NC(=O)O[C@H]1C 38301398 343186976 /nfs/dbraw/zinc/18/69/76/343186976.db2.gz YBSOFYRXTUQFMN-CRCLSJGQSA-N 0 0 129.159 0.893 40 0 ACABRN CC(=O)[C@@]12C[C@@H]1COC2=O 38338332 343187230 /nfs/dbraw/zinc/18/72/30/343187230.db2.gz VZJKPQWOJIHVMU-VDTYLAMSSA-N 0 0 140.138 0.139 40 0 ACABRN CC(=O)[C@]12C[C@H]1COC2=O 38338333 343187404 /nfs/dbraw/zinc/18/74/04/343187404.db2.gz VZJKPQWOJIHVMU-CAHLUQPWSA-N 0 0 140.138 0.139 40 0 ACABRN Cc1nc(N(C)C)nc(C)c1O 38482099 343188735 /nfs/dbraw/zinc/18/87/35/343188735.db2.gz NCPSFAHJUGJPHA-UHFFFAOYSA-N 0 0 167.212 0.865 40 0 ACABRN CNCC1=NC(=O)N=N1 38526559 343188967 /nfs/dbraw/zinc/18/89/67/343188967.db2.gz AVOILJWZMYXYOO-UHFFFAOYSA-N 0 0 126.119 0.190 40 0 ACABRN Cc1cc(C)c(C=O)c(=O)[nH]1 38541152 343189219 /nfs/dbraw/zinc/18/92/19/343189219.db2.gz KQWMWTJSEYNCBC-UHFFFAOYSA-N 0 0 151.165 0.804 40 0 ACABRN CCc1cccc(N)c1C(N)=O 38540896 343189428 /nfs/dbraw/zinc/18/94/28/343189428.db2.gz RWMXYYDFQYGDIB-UHFFFAOYSA-N 0 0 164.208 0.930 40 0 ACABRN Cc1nc2c(o1)CNC2 38540541 343189440 /nfs/dbraw/zinc/18/94/40/343189440.db2.gz IRZLXFBTKJAMFO-UHFFFAOYSA-N 0 0 124.143 0.586 40 0 ACABRN Cc1nc2nc(N)nc(Cl)c2[nH]1 38841758 343191090 /nfs/dbraw/zinc/19/10/90/343191090.db2.gz XSQWTUFYGIMUNS-UHFFFAOYSA-N 0 0 183.602 0.897 40 0 ACABRN Cc1ccncc1NN 38883359 343191542 /nfs/dbraw/zinc/19/15/42/343191542.db2.gz LYEGMJXIVRGBRH-UHFFFAOYSA-N 0 0 123.159 0.676 40 0 ACABRN C[C@H]1CC[C@]1([NH3+])C(=O)[O-] 38880255 343191586 /nfs/dbraw/zinc/19/15/86/343191586.db2.gz OZUDURPARMOLKB-UJURSFKZSA-N 0 0 129.159 0.198 40 0 ACABRN CN1C(=O)Cc2ccncc21 39051204 343193625 /nfs/dbraw/zinc/19/36/25/343193625.db2.gz SAEFRGVZOLPPSQ-UHFFFAOYSA-N 0 0 148.165 0.601 40 0 ACABRN Cc1cc(C(N)=O)cc(C)n1 39051851 343193993 /nfs/dbraw/zinc/19/39/93/343193993.db2.gz NLNDQHXIAGZYOC-UHFFFAOYSA-N 0 0 150.181 0.797 40 0 ACABRN CCc1ncncc1N 39052447 343194029 /nfs/dbraw/zinc/19/40/29/343194029.db2.gz AWGWWGMPWQUJQH-UHFFFAOYSA-N 0 0 123.159 0.621 40 0 ACABRN CCc1ncc(C)c(=O)[nH]1 39052363 343194141 /nfs/dbraw/zinc/19/41/41/343194141.db2.gz VPLWQGMFSSWEIA-UHFFFAOYSA-N 0 0 138.170 0.641 40 0 ACABRN CCc1nc(C)cc(N)n1 39053301 343194319 /nfs/dbraw/zinc/19/43/19/343194319.db2.gz MKKZJLALSXXPJP-UHFFFAOYSA-N 0 0 137.186 0.930 40 0 ACABRN Cc1nc(N)cc(F)n1 39053539 343194496 /nfs/dbraw/zinc/19/44/96/343194496.db2.gz RBKLRUNYUDTOGT-UHFFFAOYSA-N 0 0 127.122 0.506 40 0 in-vitro ACABRN Cc1ccc(O)c(S(N)(=O)=O)c1 39054042 343194839 /nfs/dbraw/zinc/19/48/39/343194839.db2.gz NKJWGBDYMKUCMF-UHFFFAOYSA-N 0 0 187.220 0.348 40 0 ACABRN CC1(C)CCN(S(N)(=O)=O)CC1 39054549 343194848 /nfs/dbraw/zinc/19/48/48/343194848.db2.gz VHEKHXNHEHLUNT-UHFFFAOYSA-N 0 0 192.284 0.312 40 0 ACABRN CC(C)[C@H]1CC[C@]1([NH3+])C(=O)[O-] 39057987 343194869 /nfs/dbraw/zinc/19/48/69/343194869.db2.gz HNRQBBKTHMRMKN-HTRCEHHLSA-N 0 0 157.213 0.835 40 0 ACABRN CC(C)[C@@H]1CC[C@@]1([NH3+])C(=O)[O-] 39057988 343194876 /nfs/dbraw/zinc/19/48/76/343194876.db2.gz HNRQBBKTHMRMKN-XPUUQOCRSA-N 0 0 157.213 0.835 40 0 ACABRN CC[C@H]1CN(C)C[C@H](O)O1 39058913 343195171 /nfs/dbraw/zinc/19/51/71/343195171.db2.gz RWJXWCCWUUKXFX-NKWVEPMBSA-N 0 0 145.202 0.045 40 0 ACABRN Cc1ccc(C(N)=O)nc1 39063579 343195485 /nfs/dbraw/zinc/19/54/85/343195485.db2.gz VFNBCOKXIDBFOC-UHFFFAOYSA-N 0 0 136.154 0.489 40 0 in-vitro ACABRN CNC(=O)c1ccoc1C 39063800 343195499 /nfs/dbraw/zinc/19/54/99/343195499.db2.gz RCIZSFLNVWFUBF-UHFFFAOYSA-N 0 0 139.154 0.948 40 0 ACABRN Cc1ncc(C(N)=O)nc1C 39064698 343195505 /nfs/dbraw/zinc/19/55/05/343195505.db2.gz LWKNZCZUCZLNDI-UHFFFAOYSA-N 0 0 151.169 0.192 40 0 ACABRN CN(C)C(=O)c1nccn1C 39064856 343195876 /nfs/dbraw/zinc/19/58/76/343195876.db2.gz ZDEIHDBCDWPZOA-UHFFFAOYSA-N 0 0 153.185 0.122 40 0 ACABRN C[C@H](N)C(=O)OCC1CCC1 39072912 343196228 /nfs/dbraw/zinc/19/62/28/343196228.db2.gz WHCXJHSQQKXKSX-LURJTMIESA-N 0 0 157.213 0.677 40 0 ACABRN CCn1c(=O)[nH]c2cnccc21 39081881 343197059 /nfs/dbraw/zinc/19/70/59/343197059.db2.gz IZMHDQHLCXGLRH-UHFFFAOYSA-N 0 0 163.180 0.745 40 0 ACABRN CC(C)[C@H]1C[C@@]1([NH3+])C(=O)[O-] 39083150 343197295 /nfs/dbraw/zinc/19/72/95/343197295.db2.gz GFIRYOYQBKQVOL-VDTYLAMSSA-N 0 0 143.186 0.444 40 0 ACABRN C[C@@]1(C(=O)[O-])CCC[C@@H]1[NH3+] 39083172 343197305 /nfs/dbraw/zinc/19/73/05/343197305.db2.gz XAKRNSMEFCXCML-CAHLUQPWSA-N 0 0 143.186 0.589 40 0 in-vitro ACABRN CN1Cc2ccn(C)c2C1=O 39095043 343198209 /nfs/dbraw/zinc/19/82/09/343198209.db2.gz LRDKLXQTEYALST-UHFFFAOYSA-N 0 0 150.181 0.611 40 0 ACABRN Cc1nc2nonc2nc1C 39113393 343199652 /nfs/dbraw/zinc/19/96/52/343199652.db2.gz WVNQOIVVCCIIJR-UHFFFAOYSA-N 0 0 150.141 0.630 40 0 ACABRN CC[C@@H]1C[C@@H](C(=O)[O-])[N@H+](C)C1 39115651 343201255 /nfs/dbraw/zinc/20/12/55/343201255.db2.gz PGYZIEVASKOIHO-RQJHMYQMSA-N 0 0 157.213 0.801 40 0 in-vitro ACABRN Cc1ccc(F)c[n+]1[O-] 39116707 343201831 /nfs/dbraw/zinc/20/18/31/343201831.db2.gz RIUFOUJMGXWZCJ-UHFFFAOYSA-N 0 0 127.118 0.768 40 0 ACABRN CCc1oncc1CO 39119942 343202111 /nfs/dbraw/zinc/20/21/11/343202111.db2.gz NMZXDFYYMCZXOL-UHFFFAOYSA-N 0 0 127.143 0.729 40 0 ACABRN CCn1ncnc1Cl 39123486 343202527 /nfs/dbraw/zinc/20/25/27/343202527.db2.gz PSFKTYHTVOHGGP-UHFFFAOYSA-N 0 0 131.566 0.951 40 0 ACABRN Cc1nc(N)c(O)c(Cl)n1 39125576 343202641 /nfs/dbraw/zinc/20/26/41/343202641.db2.gz MGVGKXLLAPRYCC-UHFFFAOYSA-N 0 0 159.576 0.726 40 0 ACABRN Cc1nc(CO)ccc1O 39225542 343207162 /nfs/dbraw/zinc/20/71/62/343207162.db2.gz GCNVWKLOXABYCX-UHFFFAOYSA-N 0 0 139.154 0.588 40 0 ACABRN COC(=O)c1n[nH]c(C)c1C 39134095 343203489 /nfs/dbraw/zinc/20/34/89/343203489.db2.gz JUXFSTMNPMSURH-UHFFFAOYSA-N 0 0 154.169 0.813 40 0 ACABRN CCc1ncc(CO)c(N)n1 39134259 343203712 /nfs/dbraw/zinc/20/37/12/343203712.db2.gz FFFWVQIKQQWSPQ-UHFFFAOYSA-N 0 0 153.185 0.114 40 0 ACABRN CO[C@@H]1C=C[C@H](O)C1 39147337 343204717 /nfs/dbraw/zinc/20/47/17/343204717.db2.gz ABYAXJPWNDLTMQ-NTSWFWBYSA-N 0 0 114.144 0.322 40 0 ACABRN Cc1ccc(O)c(NN)c1 39157216 343205049 /nfs/dbraw/zinc/20/50/49/343205049.db2.gz UCGNEEMEEFEBNS-UHFFFAOYSA-N 0 0 138.170 0.986 40 0 ACABRN COC(=O)c1ccc(CO)cc1OC 39189683 343205511 /nfs/dbraw/zinc/20/55/11/343205511.db2.gz SWNXCYIWLNORMJ-UHFFFAOYSA-N 0 0 196.202 0.974 40 0 ACABRN Cn1nccc1F 39234726 343207129 /nfs/dbraw/zinc/20/71/29/343207129.db2.gz HRPGIUQCVKHIHK-UHFFFAOYSA-N 0 0 100.096 0.559 40 0 ACABRN CCCCC(=O)CO 39246416 343207970 /nfs/dbraw/zinc/20/79/70/343207970.db2.gz FDJJNIXWMAWMBP-UHFFFAOYSA-N 0 0 116.160 0.738 40 0 ACABRN Cc1c[nH]c(=O)cc1C 39245780 343208029 /nfs/dbraw/zinc/20/80/29/343208029.db2.gz FLKBNILXXMIRFX-UHFFFAOYSA-N 0 0 123.155 0.992 40 0 ACABRN Cc1cc(C)nc(C(N)=O)n1 39246988 343208156 /nfs/dbraw/zinc/20/81/56/343208156.db2.gz GQSYNOBFTDVBDM-UHFFFAOYSA-N 0 0 151.169 0.192 40 0 ACABRN O=C1OC[C@@H]2CCC[C@@H]12 39259014 343208764 /nfs/dbraw/zinc/20/87/64/343208764.db2.gz WAWXKXJCQYNDFY-NTSWFWBYSA-N 0 0 126.155 0.960 40 0 ACABRN CO[C@@H]1C=C[C@@H](O)C1 39259754 343208972 /nfs/dbraw/zinc/20/89/72/343208972.db2.gz ABYAXJPWNDLTMQ-PHDIDXHHSA-N 0 0 114.144 0.322 40 0 ACABRN CO[C@H]1C=C[C@@H](O)C1 39259753 343208988 /nfs/dbraw/zinc/20/89/88/343208988.db2.gz ABYAXJPWNDLTMQ-RITPCOANSA-N 0 0 114.144 0.322 40 0 ACABRN CCCCn1cc(CO)nn1 39259547 343209032 /nfs/dbraw/zinc/20/90/32/343209032.db2.gz BXBAADDDPIDOCA-UHFFFAOYSA-N 0 0 155.201 0.571 40 0 ACABRN CCCCn1nncc1CO 39259546 343209044 /nfs/dbraw/zinc/20/90/44/343209044.db2.gz YMICVJLGBPLPQG-UHFFFAOYSA-N 0 0 155.201 0.571 40 0 ACABRN CO[C@H]1C=C[C@H](O)C1 39259755 343209106 /nfs/dbraw/zinc/20/91/06/343209106.db2.gz ABYAXJPWNDLTMQ-WDSKDSINSA-N 0 0 114.144 0.322 40 0 ACABRN CC1(C)[C@H]2CC[C@](C(N)=O)(C2)[C@@H]1O 39281253 343209694 /nfs/dbraw/zinc/20/96/94/343209694.db2.gz UUBGCPAHCMEYAN-PJKMHFRUSA-N 0 0 183.251 0.659 40 0 ACABRN O=C1NCCN1C(=O)N1CCCC1 39283157 343209737 /nfs/dbraw/zinc/20/97/37/343209737.db2.gz WEIOLRFYPFTIIM-UHFFFAOYSA-N 0 0 183.211 0.227 40 0 ACABRN CC1=CC(=O)N=NC1=O 39944953 343214428 /nfs/dbraw/zinc/21/44/28/343214428.db2.gz KCFIRVDEKAERQV-UHFFFAOYSA-N 0 0 124.099 0.452 40 0 ACABRN COC(=O)[C@@H]1C[C@H](OC)O[C@H]1OC 39306810 343210104 /nfs/dbraw/zinc/21/01/04/343210104.db2.gz KOTZIJSZRBWTCM-SHYZEUOFSA-N 0 0 190.195 0.141 40 0 ACABRN COC(=O)[C@@H]1C[C@@H](OC)O[C@H]1OC 39306809 343210116 /nfs/dbraw/zinc/21/01/16/343210116.db2.gz KOTZIJSZRBWTCM-VMHSAVOQSA-N 0 0 190.195 0.141 40 0 ACABRN CCOC(=O)C12CC1C2 39319571 343210341 /nfs/dbraw/zinc/21/03/41/343210341.db2.gz FGTIQKGKVZKRJL-UHFFFAOYSA-N 0 0 126.155 0.960 40 0 ACABRN CC1(C)CCC[N@@H+]1CC(=O)[O-] 39321247 343210711 /nfs/dbraw/zinc/21/07/11/343210711.db2.gz NHXHCBFZYAUGNS-UHFFFAOYSA-N 0 0 157.213 0.945 40 0 ACABRN O=S1(=O)N=Cc2ccccc21 39391933 343211756 /nfs/dbraw/zinc/21/17/56/343211756.db2.gz BTNAZHHYONIOIV-UHFFFAOYSA-N 0 0 167.189 0.808 40 0 ACABRN CC(C)[C@H]1CCC(=O)N1 39390958 343211970 /nfs/dbraw/zinc/21/19/70/343211970.db2.gz IASLVFGXHJQWAB-ZCFIWIBFSA-N 0 0 127.187 0.921 40 0 in-vitro ACABRN Cc1ncc(N2CCOCC2)o1 39415718 343212120 /nfs/dbraw/zinc/21/21/20/343212120.db2.gz HLJBTFVTDNUCAJ-UHFFFAOYSA-N 0 0 168.196 0.820 40 0 ACABRN Cc1cc(=O)n2c(ccn2C)n1 39411550 343212174 /nfs/dbraw/zinc/21/21/74/343212174.db2.gz ZUEPCBKSCATASX-UHFFFAOYSA-N 0 0 163.180 0.341 40 0 ACABRN Cc1cc(=O)cc(N)[nH]1 39410240 343212252 /nfs/dbraw/zinc/21/22/52/343212252.db2.gz CGQOFJKJTMICBC-UHFFFAOYSA-N 0 0 124.143 0.678 40 0 ACABRN O=C1[C@H]2CC[C@@H]1CC(O)C2 39429644 343212527 /nfs/dbraw/zinc/21/25/27/343212527.db2.gz RFMMNOLMTJLPQJ-MEKDEQNOSA-N 0 0 140.182 0.736 40 0 ACABRN C=C1N=NC(=O)C1CCO 39565216 343213024 /nfs/dbraw/zinc/21/30/24/343213024.db2.gz HLFHHGZUYBOMNP-UHFFFAOYSA-N 0 0 140.142 0.635 40 0 ACABRN Cc1cc(C)c(CO)c(O)c1CO 39644127 343213521 /nfs/dbraw/zinc/21/35/21/343213521.db2.gz DHQDXPIEOYLUBK-UHFFFAOYSA-N 0 0 182.219 0.994 40 0 ACABRN CN(C)c1cnn(C)c(=O)c1Cl 39643693 343213550 /nfs/dbraw/zinc/21/35/50/343213550.db2.gz PYUWZEHPNWHXDA-UHFFFAOYSA-N 0 0 187.630 0.500 40 0 ACABRN CCc1coc(N)n1 39647099 343213803 /nfs/dbraw/zinc/21/38/03/343213803.db2.gz QUCPOTCGHLLGRZ-UHFFFAOYSA-N 0 0 112.132 0.819 40 0 ACABRN Cc1nc2c([nH]1)NON2 40174029 343215354 /nfs/dbraw/zinc/21/53/54/343215354.db2.gz FFERVVPESRSQRT-UHFFFAOYSA-N 0 0 126.119 0.402 40 0 ACABRN Cc1nc2nonc2[nH]1 40175438 343215646 /nfs/dbraw/zinc/21/56/46/343215646.db2.gz ULULJCANYCFWEI-UHFFFAOYSA-N 0 0 124.103 0.254 40 0 ACABRN Cc1nc2nonc2[nH]c1=O 40175440 343215732 /nfs/dbraw/zinc/21/57/32/343215732.db2.gz FFYCXDIKWNBACK-UHFFFAOYSA-N 0 0 152.113 0.027 40 0 ACABRN Cc1ncc2c(N)noc2n1 40350466 343216570 /nfs/dbraw/zinc/21/65/70/343216570.db2.gz CHLUYZPPSAYPDP-UHFFFAOYSA-N 0 0 150.141 0.508 40 0 ACABRN Cc1ccccc1-n1cnnn1 40350535 343216642 /nfs/dbraw/zinc/21/66/42/343216642.db2.gz NGLZJAJTKKMPHI-UHFFFAOYSA-N 0 0 160.180 0.971 40 0 ACABRN Cc1nc2c(o1)CCNC2 40434630 343217878 /nfs/dbraw/zinc/21/78/78/343217878.db2.gz PQIWEXROWQJDAS-UHFFFAOYSA-N 0 0 138.170 0.629 40 0 in-vitro ACABRN Cc1c[nH+]c(N)c(C(=O)[O-])c1C 40448620 343218606 /nfs/dbraw/zinc/21/86/06/343218606.db2.gz ZBMDLPDLKBEVRS-UHFFFAOYSA-N 0 0 166.180 0.979 40 0 ACABRN Cc1nccn1-c1ncc(N)cn1 40455885 343219290 /nfs/dbraw/zinc/21/92/90/343219290.db2.gz ASRXDKXNGCJQAB-UHFFFAOYSA-N 0 0 175.195 0.553 40 0 ACABRN CC(C)Oc1ncc(N)cn1 40456033 343219409 /nfs/dbraw/zinc/21/94/09/343219409.db2.gz MZYXOBFXZUGSPW-UHFFFAOYSA-N 0 0 153.185 0.846 40 0 ACABRN Cc1cc(-c2nnc(N)s2)nn1C 40538941 343219877 /nfs/dbraw/zinc/21/98/77/343219877.db2.gz BMGBRVUQEXKAJD-UHFFFAOYSA-N 0 0 195.251 0.829 40 0 ACABRN CC(C)Oc1nc[nH]c(=O)c1N 40795847 343223281 /nfs/dbraw/zinc/22/32/81/343223281.db2.gz ZNFJQEPKHUMSCN-UHFFFAOYSA-N 0 0 169.184 0.139 40 0 ACABRN CCCCn1ncc2c(=O)[nH]cnc21 40930607 343224561 /nfs/dbraw/zinc/22/45/61/343224561.db2.gz QBQFHEBZANAORE-UHFFFAOYSA-N 0 0 192.222 0.920 40 0 ACABRN C[C@H]1CCCCN1N 41166804 343230751 /nfs/dbraw/zinc/23/07/51/343230751.db2.gz UHHFUGFMQDIJKM-LURJTMIESA-N 0 0 114.192 0.735 40 0 in-vitro ACABRN CCc1ccc(N)nn1 43214521 343250606 /nfs/dbraw/zinc/25/06/06/343250606.db2.gz JVRXNCNTXAJARI-UHFFFAOYSA-N 0 0 123.159 0.621 40 0 in-vitro ACABRN CC(C)NC(=O)Cn1cccn1 41367165 343234545 /nfs/dbraw/zinc/23/45/45/343234545.db2.gz UINNMHZWFXRCKN-UHFFFAOYSA-N 0 0 167.212 0.408 40 0 ACABRN Cc1ccsc1[C@H](N)C(N)=O 41673418 343235369 /nfs/dbraw/zinc/23/53/69/343235369.db2.gz QIENIEYASRFEBF-YFKPBYRVSA-N 0 0 170.237 0.542 40 0 ACABRN Cc1ccsc1[C@@H](N)C(N)=O 41673421 343235474 /nfs/dbraw/zinc/23/54/74/343235474.db2.gz QIENIEYASRFEBF-RXMQYKEDSA-N 0 0 170.237 0.542 40 0 ACABRN Cc1cccc2c1NC(=O)[C@@H]2O 41663092 343235702 /nfs/dbraw/zinc/23/57/02/343235702.db2.gz XRSAYHLEVCFMLE-MRVPVSSYSA-N 0 0 163.176 0.981 40 0 ACABRN Cc1ccc([C@H](N)C(N)=O)s1 41675350 343235852 /nfs/dbraw/zinc/23/58/52/343235852.db2.gz LQLDNLNAECVXEJ-LURJTMIESA-N 0 0 170.237 0.542 40 0 ACABRN Cc1ccc([C@@H](N)C(N)=O)s1 41675354 343236076 /nfs/dbraw/zinc/23/60/76/343236076.db2.gz LQLDNLNAECVXEJ-ZCFIWIBFSA-N 0 0 170.237 0.542 40 0 ACABRN Cc1cc(N2CCC[C@H]2CO)ncn1 42434732 343242657 /nfs/dbraw/zinc/24/26/57/343242657.db2.gz MXAUDMYLKZFZHS-VIFPVBQESA-N 0 0 193.250 0.746 40 0 ACABRN Cc1cc(N2CCC[C@@H]2CO)ncn1 42434731 343242899 /nfs/dbraw/zinc/24/28/99/343242899.db2.gz MXAUDMYLKZFZHS-SECBINFHSA-N 0 0 193.250 0.746 40 0 ACABRN CC(C)Oc1cnc(N)cn1 44117781 343260567 /nfs/dbraw/zinc/26/05/67/343260567.db2.gz MPXRRMBMEVVNKE-UHFFFAOYSA-N 0 0 153.185 0.846 40 0 ACABRN Cc1nn(CCCO)c(C)c1N 43444282 343252406 /nfs/dbraw/zinc/25/24/06/343252406.db2.gz NXKHSGGVSUSHBA-UHFFFAOYSA-N 0 0 169.228 0.465 40 0 ACABRN Cc1ncc2c(n1)CCC(=O)C2 43464321 343252617 /nfs/dbraw/zinc/25/26/17/343252617.db2.gz DBXWCTSAJORLBN-UHFFFAOYSA-N 0 0 162.192 0.843 40 0 ACABRN CC[C@@H](OC)C(N)=S 43541374 343255191 /nfs/dbraw/zinc/25/51/91/343255191.db2.gz GLUWRNFDBCCOJH-SCSAIBSYSA-N 0 0 133.216 0.698 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2[C@H]([NH2+]1)[C@@H]2C(F)(F)F 43642011 343257814 /nfs/dbraw/zinc/25/78/14/343257814.db2.gz AUALRSWGZMNLIB-KLVWXMOXSA-N 0 0 195.140 0.610 40 0 ACABRN C[C@@]1(O)C[C@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@H]23 43761835 343259251 /nfs/dbraw/zinc/25/92/51/343259251.db2.gz FTNVZTMUYHTWIL-JGCWNDTHSA-N 0 0 180.247 0.940 40 0 ACABRN C[C@]1(O)C[C@@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@@H]32 43761832 343259370 /nfs/dbraw/zinc/25/93/70/343259370.db2.gz FTNVZTMUYHTWIL-CQZONYGUSA-N 0 0 180.247 0.940 40 0 ACABRN CCc1cc[nH]c(=O)c1 44119451 343260460 /nfs/dbraw/zinc/26/04/60/343260460.db2.gz XNPOEWPFEMDQDF-UHFFFAOYSA-N 0 0 123.155 0.937 40 0 ACABRN CCc1cc(=O)cc[nH]1 44118614 343260285 /nfs/dbraw/zinc/26/02/85/343260285.db2.gz IHNUWRCEHYCSOR-UHFFFAOYSA-N 0 0 123.155 0.937 40 0 ACABRN CCc1c[nH]c(=O)cn1 44117270 343260411 /nfs/dbraw/zinc/26/04/11/343260411.db2.gz ZHVKDEUNAMGLSA-UHFFFAOYSA-N 0 0 124.143 0.332 40 0 ACABRN Cc1c(C)n2c(=O)c(C)c(C)n2c1=O 44143701 343261514 /nfs/dbraw/zinc/26/15/14/343261514.db2.gz UFTNINGYFKRDGE-UHFFFAOYSA-N 0 0 192.218 0.431 40 0 ACABRN [NH3+][C@H](CC(=O)[O-])c1csnn1 44215889 343262380 /nfs/dbraw/zinc/26/23/80/343262380.db2.gz ZAEIYNOGIYRWLP-GSVOUGTGSA-N 0 0 173.197 0.013 40 0 ACABRN CCc1nc(C(=O)OC)c[nH]1 44199988 343262404 /nfs/dbraw/zinc/26/24/04/343262404.db2.gz YCTVWHJUXDNIDD-UHFFFAOYSA-N 0 0 154.169 0.759 40 0 ACABRN [NH3+][C@@H](CC(=O)[O-])c1csnn1 44215892 343262408 /nfs/dbraw/zinc/26/24/08/343262408.db2.gz ZAEIYNOGIYRWLP-VKHMYHEASA-N 0 0 173.197 0.013 40 0 ACABRN Cc1ncsc1C[C@H]([NH3+])C(=O)[O-] 44287163 343263231 /nfs/dbraw/zinc/26/32/31/343263231.db2.gz SWIVOHPEBLNTMO-YFKPBYRVSA-N 0 0 186.236 0.406 40 0 ACABRN Cc1cnc2c(c1)CC(=O)N2 44712670 343267929 /nfs/dbraw/zinc/26/79/29/343267929.db2.gz WLLXKYBSJUMKII-UHFFFAOYSA-N 0 0 148.165 0.885 40 0 ACABRN COC(=O)c1cc(=O)[nH]c2[nH]ccc12 44712620 343268067 /nfs/dbraw/zinc/26/80/67/343268067.db2.gz PIUPACLFYMBVNZ-UHFFFAOYSA-N 0 0 192.174 0.643 40 0 ACABRN O=Cc1c[nH]c2cc(=O)[nH]cc12 44713133 343268581 /nfs/dbraw/zinc/26/85/81/343268581.db2.gz DZOPRWRFJLQJCE-UHFFFAOYSA-N 0 0 162.148 0.669 40 0 ACABRN O=C1Cc2ccnc(F)c2N1 44713212 343268653 /nfs/dbraw/zinc/26/86/53/343268653.db2.gz NTCCXQKWGVIPDI-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 ACABRN O=C1Cc2cnc(F)cc2N1 44713118 343268685 /nfs/dbraw/zinc/26/86/85/343268685.db2.gz QSZQIRZFEKMKSW-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 ACABRN O=C1Cc2c(ccnc2F)N1 44713109 343268687 /nfs/dbraw/zinc/26/86/87/343268687.db2.gz UZEIPGVQAAJMOC-UHFFFAOYSA-N 0 0 152.128 0.715 40 0 ACABRN COC(=O)c1ccnc2[nH]cc(N)c12 44713357 343268907 /nfs/dbraw/zinc/26/89/07/343268907.db2.gz KUNUANQTBKCESP-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN Nc1c[nH]c2cc(=O)[nH]c-2c1 44713391 343269069 /nfs/dbraw/zinc/26/90/69/343269069.db2.gz PCNOHLWTIAMMBU-UHFFFAOYSA-N 0 0 149.153 0.158 40 0 in-vitro ACABRN C[C@H]1[C@H]2[C@@H]([C@@H]1O)S(=O)(=O)C2(C)C 45027677 343270517 /nfs/dbraw/zinc/27/05/17/343270517.db2.gz IDKDJUVQBOJVIU-YTLHQDLWSA-N 0 0 190.264 0.189 40 0 ACABRN C[C@H]1C(=O)[C@@H]2[C@H]1C(C)(C)S2(=O)=O 45027672 343270578 /nfs/dbraw/zinc/27/05/78/343270578.db2.gz MLAJVNIJHVOVTR-ZDLURKLDSA-N 0 0 188.248 0.397 40 0 ACABRN C[C@H]1C=C[C@@H](C)[C@H]2C(=O)N[C@H]12 45069789 343270773 /nfs/dbraw/zinc/27/07/73/343270773.db2.gz PBSLTWLFGSEETL-ULAWRXDQSA-N 0 0 151.209 0.943 40 0 ACABRN Cc1cc(C(=O)NC2CC2)no1 45814201 343272392 /nfs/dbraw/zinc/27/23/92/343272392.db2.gz DORGGWQHFLCDGO-UHFFFAOYSA-N 0 0 166.180 0.875 40 0 ACABRN CCc1nnc2n1NC(=O)CCS2 45920978 343272752 /nfs/dbraw/zinc/27/27/52/343272752.db2.gz UZBFTJLRSTVWOO-UHFFFAOYSA-N 0 0 198.251 0.406 40 0 ACABRN CCn1nc(C)c2nn[nH]c(=O)c21 45921371 343272763 /nfs/dbraw/zinc/27/27/63/343272763.db2.gz WOALBWPHLUHXMH-UHFFFAOYSA-N 0 0 179.183 0.255 40 0 ACABRN CCc1noc(-c2ccc(=O)[nH]n2)n1 45894129 343272795 /nfs/dbraw/zinc/27/27/95/343272795.db2.gz FAPIDJTVRZXGDD-UHFFFAOYSA-N 0 0 192.178 0.382 40 0 ACABRN CN(CCO)CC(=O)c1ccc[nH]1 48013372 343273703 /nfs/dbraw/zinc/27/37/03/343273703.db2.gz DSTIVSGVJFLFAX-UHFFFAOYSA-N 0 0 182.223 0.122 40 0 ACABRN CN(CCO)CC(=O)c1ccco1 48937277 343274925 /nfs/dbraw/zinc/27/49/25/343274925.db2.gz DPLYULQBPLQOIU-UHFFFAOYSA-N 0 0 183.207 0.386 40 0 ACABRN CN(CCO)CC(=O)c1cccs1 48937273 343275076 /nfs/dbraw/zinc/27/50/76/343275076.db2.gz NXIDFTOHKZHAAP-UHFFFAOYSA-N 0 0 199.275 0.855 40 0 ACABRN CC(C)OCCn1ccc(N)n1 49259639 343275130 /nfs/dbraw/zinc/27/51/30/343275130.db2.gz QDDOTKQLVWINHK-UHFFFAOYSA-N 0 0 169.228 0.890 40 0 ACABRN Cc1noc(C)c1Cc1nnc(N)o1 48981012 343275181 /nfs/dbraw/zinc/27/51/81/343275181.db2.gz SEEDKEVLDIGVPL-UHFFFAOYSA-N 0 0 194.194 0.847 40 0 ACABRN Cc1cccc(C2=NNC(N)=NN2)c1 49474219 343275360 /nfs/dbraw/zinc/27/53/60/343275360.db2.gz NEKDTIBIGBQXOJ-UHFFFAOYSA-N 0 0 189.222 0.079 40 0 ACABRN CCCCC1=NNC(=S)NN1 49474178 343275392 /nfs/dbraw/zinc/27/53/92/343275392.db2.gz CSNCRXMOIXVCCW-UHFFFAOYSA-N 0 0 172.257 0.884 40 0 ACABRN CC1=CC(C)=NC2=NNC=NN12 49474199 343275415 /nfs/dbraw/zinc/27/54/15/343275415.db2.gz HYHJACXQFRZSPT-UHFFFAOYSA-N 0 0 163.184 0.484 40 0 ACABRN CC[C@H](C)C1=NNC(=S)NN1 49474181 343275519 /nfs/dbraw/zinc/27/55/19/343275519.db2.gz LGSWTMRYIGYUGH-BYPYZUCNSA-N 0 0 172.257 0.740 40 0 ACABRN Cc1ccc(C2=NNC(N)=NN2)cc1 49474215 343275617 /nfs/dbraw/zinc/27/56/17/343275617.db2.gz RKQBQBXZENTLLO-UHFFFAOYSA-N 0 0 189.222 0.079 40 0 ACABRN Cc1cc(-n2cc(C=O)cn2)ncn1 49960716 343277280 /nfs/dbraw/zinc/27/72/80/343277280.db2.gz MJSKZPCAGWEAJI-UHFFFAOYSA-N 0 0 188.190 0.783 40 0 ACABRN CC(C)NC(=O)c1cccnc1N 50201062 343279666 /nfs/dbraw/zinc/27/96/66/343279666.db2.gz MHDZUNSQLCWGAE-UHFFFAOYSA-N 0 0 179.223 0.802 40 0 ACABRN Cc1[nH]nc(C(=O)N(C)C)c1N 50305386 343281057 /nfs/dbraw/zinc/28/10/57/343281057.db2.gz BSEXOWLJEXKYMT-UHFFFAOYSA-N 0 0 168.200 0.002 40 0 in-vitro ACABRN CC(C)[C@H](C)S(N)(=O)=O 50350268 343282209 /nfs/dbraw/zinc/28/22/09/343282209.db2.gz KOQHXNMBDWAPFO-YFKPBYRVSA-N 0 0 151.231 0.319 40 0 ACABRN C[C@H]1CCCC[C@@H]1S(N)(=O)=O 50350046 343282098 /nfs/dbraw/zinc/28/20/98/343282098.db2.gz HHYQPFTZIQGSHI-BQBZGAKWSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@H]1CCC[C@H](S(N)(=O)=O)C1 50350061 343282099 /nfs/dbraw/zinc/28/20/99/343282099.db2.gz GYWDRHYSRDVXLS-BQBZGAKWSA-N 0 0 177.269 0.854 40 0 ACABRN CC1CCC(S(N)(=O)=O)CC1 50350022 343282197 /nfs/dbraw/zinc/28/21/97/343282197.db2.gz GWRYNBJTZAHSDO-UHFFFAOYSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@H]1CCCC[C@H]1S(N)(=O)=O 50350049 343282220 /nfs/dbraw/zinc/28/22/20/343282220.db2.gz HHYQPFTZIQGSHI-NKWVEPMBSA-N 0 0 177.269 0.854 40 0 ACABRN CC(C)[C@@H](C)S(N)(=O)=O 50350266 343282228 /nfs/dbraw/zinc/28/22/28/343282228.db2.gz KOQHXNMBDWAPFO-RXMQYKEDSA-N 0 0 151.231 0.319 40 0 ACABRN CC(C)c1ncc(N)c(C(N)=O)n1 50700093 343285636 /nfs/dbraw/zinc/28/56/36/343285636.db2.gz ONFALOQKYMONOR-UHFFFAOYSA-N 0 0 180.211 0.281 40 0 ACABRN CN(C)C(=O)c1cccnc1N 50696733 343285837 /nfs/dbraw/zinc/28/58/37/343285837.db2.gz QNEALCOXEDLQNQ-UHFFFAOYSA-N 0 0 165.196 0.366 40 0 ACABRN CCC(CC)[C@H](O)C(=O)OC 50975093 343286985 /nfs/dbraw/zinc/28/69/85/343286985.db2.gz PAGWGTUDCQDVQD-ZETCQYMHSA-N 0 0 160.213 0.957 40 0 ACABRN CCC(CC)[C@@H](O)C(=O)OC 50975096 343286999 /nfs/dbraw/zinc/28/69/99/343286999.db2.gz PAGWGTUDCQDVQD-SSDOTTSWSA-N 0 0 160.213 0.957 40 0 ACABRN NNc1ccnc(-c2ccccn2)n1 51153482 343289049 /nfs/dbraw/zinc/28/90/49/343289049.db2.gz RXHIYTREJJYVOW-UHFFFAOYSA-N 0 0 187.206 0.824 40 0 ACABRN C[NH+](C)C[C@H]1CC[C@@H](C(=O)[O-])O1 51395227 343289881 /nfs/dbraw/zinc/28/98/81/343289881.db2.gz QHEPHCWTYRTHAJ-RQJHMYQMSA-N 0 0 173.212 0.180 40 0 ACABRN C[NH+](C)C[C@@H]1CC[C@@H](C(=O)[O-])O1 51395226 343289946 /nfs/dbraw/zinc/28/99/46/343289946.db2.gz QHEPHCWTYRTHAJ-BQBZGAKWSA-N 0 0 173.212 0.180 40 0 ACABRN C[NH+](C)C[C@H]1CC[C@H](C(=O)[O-])O1 51395225 343290144 /nfs/dbraw/zinc/29/01/44/343290144.db2.gz QHEPHCWTYRTHAJ-RNFRBKRXSA-N 0 0 173.212 0.180 40 0 ACABRN OCc1cn(CC(F)(F)F)nn1 52221667 343302626 /nfs/dbraw/zinc/30/26/26/343302626.db2.gz ONXVNPHIMXPQMI-UHFFFAOYSA-N 0 0 181.117 0.333 40 0 ACABRN CN1CCC[C@H]([N@H+](C)CC(=O)[O-])C1 53245855 343313772 /nfs/dbraw/zinc/31/37/72/343313772.db2.gz JOTOEDNXURJBQE-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN COCCC(=O)CCOC 53768007 343316234 /nfs/dbraw/zinc/31/62/34/343316234.db2.gz KPAJOFKZGBPVJO-UHFFFAOYSA-N 0 0 146.186 0.629 40 0 ACABRN Cc1cc(=O)[nH]c(NNC(C)C)n1 53944074 343317010 /nfs/dbraw/zinc/31/70/10/343317010.db2.gz ZXRJPUOIUHUQNS-UHFFFAOYSA-N 0 0 182.227 0.403 40 0 ACABRN C[C@H](C1CCCC1)S(N)(=O)=O 54082367 343317855 /nfs/dbraw/zinc/31/78/55/343317855.db2.gz LSQOCRZPGQRFOG-ZCFIWIBFSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@@H](C1CCCC1)S(N)(=O)=O 54082366 343317951 /nfs/dbraw/zinc/31/79/51/343317951.db2.gz LSQOCRZPGQRFOG-LURJTMIESA-N 0 0 177.269 0.854 40 0 ACABRN CCn1ncnc1Cn1cc(N)cn1 54498820 343325448 /nfs/dbraw/zinc/32/54/48/343325448.db2.gz BNOUKYWUEHCNIN-UHFFFAOYSA-N 0 0 192.226 0.125 40 0 ACABRN CC[C@H](O)c1cn[nH]c1 54741679 343328224 /nfs/dbraw/zinc/32/82/24/343328224.db2.gz ZZAXGNFTJFJYIG-LURJTMIESA-N 0 0 126.159 0.853 40 0 ACABRN CC[C@@H](O)c1cn[nH]c1 54741680 343328241 /nfs/dbraw/zinc/32/82/41/343328241.db2.gz ZZAXGNFTJFJYIG-ZCFIWIBFSA-N 0 0 126.159 0.853 40 0 ACABRN OCc1cnn(CC2CC2)c1 54724066 343328271 /nfs/dbraw/zinc/32/82/71/343328271.db2.gz APWROXBUWZZZRY-UHFFFAOYSA-N 0 0 152.197 0.785 40 0 ACABRN CCc1ncc(CO)cn1 54857028 343330703 /nfs/dbraw/zinc/33/07/03/343330703.db2.gz XDNQDKSAOOCLBA-UHFFFAOYSA-N 0 0 138.170 0.531 40 0 ACABRN CCc1n[nH]c(=O)cc1C 54930844 343331026 /nfs/dbraw/zinc/33/10/26/343331026.db2.gz MOWLRIXPJZXVQL-UHFFFAOYSA-N 0 0 138.170 0.641 40 0 ACABRN CCc1noc(-c2nonc2N)n1 55163537 343334109 /nfs/dbraw/zinc/33/41/09/343334109.db2.gz ZKHNNSOXOTWTCI-UHFFFAOYSA-N 0 0 181.155 0.264 40 0 ACABRN CC(C)c1noc(-c2nonc2N)n1 55163529 343334257 /nfs/dbraw/zinc/33/42/57/343334257.db2.gz YUSHCWUFWDRRNE-UHFFFAOYSA-N 0 0 195.182 0.825 40 0 ACABRN Cc1nnc2n1CCN[C@H]2C 55352019 343336156 /nfs/dbraw/zinc/33/61/56/343336156.db2.gz WJXSFSALUZCCJQ-YFKPBYRVSA-N 0 0 152.201 0.251 40 0 in-vitro ACABRN Cc1c[nH]cc1CO 57348556 343337005 /nfs/dbraw/zinc/33/70/05/343337005.db2.gz XNHXGNYPKAPLAB-UHFFFAOYSA-N 0 0 111.144 0.815 40 0 ACABRN CCc1cc(N)c(OC)c(C(N)=O)c1 57339215 343336815 /nfs/dbraw/zinc/33/68/15/343336815.db2.gz HQMILTQVBRBPLK-UHFFFAOYSA-N 0 0 194.234 0.939 40 0 ACABRN NC(=O)N[C@@H](CO)Cc1ccccc1 58118599 343339216 /nfs/dbraw/zinc/33/92/16/343339216.db2.gz NJVZDURTFWBXAM-SECBINFHSA-N 0 0 194.234 0.258 40 0 ACABRN CN(C)C(=O)c1cnn2cccnc12 58380670 343339413 /nfs/dbraw/zinc/33/94/13/343339413.db2.gz ZCUJGXGVNIGOHV-UHFFFAOYSA-N 0 0 190.206 0.431 40 0 ACABRN CC1([N-]C(=O)C(F)(F)F)C[NH2+]C1 59051313 343341969 /nfs/dbraw/zinc/34/19/69/343341969.db2.gz NAWFRNLBBNDEIW-UHFFFAOYSA-N 0 0 182.145 0.027 40 0 ACABRN O=[N+]([O-])n1ccc(Cl)n1 59355941 343344080 /nfs/dbraw/zinc/34/40/80/343344080.db2.gz RGRCXEAXRRNDOP-UHFFFAOYSA-N 0 0 147.521 0.576 40 0 ACABRN CCSc1nc(OC)cc(=O)[nH]1 59417354 343344384 /nfs/dbraw/zinc/34/43/84/343344384.db2.gz MHJFSXBWSIUFHS-UHFFFAOYSA-N 0 0 186.236 0.891 40 0 ACABRN CC1=NN(C(N)=S)[C@@](C)(O)C1 59392939 343344412 /nfs/dbraw/zinc/34/44/12/343344412.db2.gz QUYSUESSJDEPEA-LURJTMIESA-N 0 0 173.241 0.020 40 0 ACABRN CC(C)N1[C@H](C)C[C@@H](O)N1C=O 59366409 343344443 /nfs/dbraw/zinc/34/44/43/343344443.db2.gz IPOGODLIZKKCOM-HTQZYQBOSA-N 0 0 172.228 0.181 40 0 ACABRN C[C@@H](NC(=O)C(N)=O)c1ccccc1 59391862 343344449 /nfs/dbraw/zinc/34/44/49/343344449.db2.gz GONPQKPUEZNGNG-SSDOTTSWSA-N 0 0 192.218 0.349 40 0 ACABRN CC1=NN(C(N)=S)[C@](C)(O)C1 59392941 343344455 /nfs/dbraw/zinc/34/44/55/343344455.db2.gz QUYSUESSJDEPEA-ZCFIWIBFSA-N 0 0 173.241 0.020 40 0 ACABRN CC(C)N1[C@H](C)C[C@H](O)N1C=O 59366407 343344509 /nfs/dbraw/zinc/34/45/09/343344509.db2.gz IPOGODLIZKKCOM-SFYZADRCSA-N 0 0 172.228 0.181 40 0 ACABRN Cc1nnc(NC(=O)N(C)C)s1 59475036 343345043 /nfs/dbraw/zinc/34/50/43/343345043.db2.gz ZTUNEEXWCMQMBY-UHFFFAOYSA-N 0 0 186.240 0.940 40 0 ACABRN COc1ccn(C)n1 59674013 343346715 /nfs/dbraw/zinc/34/67/15/343346715.db2.gz NSLWGDABVLNWBH-UHFFFAOYSA-N 0 0 112.132 0.429 40 0 ACABRN COC(=O)c1cc(OC)c(O)cc1N 59686449 343346771 /nfs/dbraw/zinc/34/67/71/343346771.db2.gz KVKBPICSIFDGGR-UHFFFAOYSA-N 0 0 197.190 0.770 40 0 ACABRN COC(=O)[C@]1(C)CN(C)CCC1=O 60091311 343350451 /nfs/dbraw/zinc/35/04/51/343350451.db2.gz HOCCMCFPXFNQQT-SECBINFHSA-N 0 0 185.223 0.070 40 0 ACABRN COC(=O)[C@@]1(C)CN(C)CCC1=O 60091308 343350676 /nfs/dbraw/zinc/35/06/76/343350676.db2.gz HOCCMCFPXFNQQT-VIFPVBQESA-N 0 0 185.223 0.070 40 0 ACABRN Cc1nnsc1C(=O)NC1CC1 60300673 343353384 /nfs/dbraw/zinc/35/33/84/343353384.db2.gz NSNSYCMYOIFVJW-UHFFFAOYSA-N 0 0 183.236 0.739 40 0 ACABRN Cc1ccsc1[C@H]1NC(=O)NC1=O 60392908 343353836 /nfs/dbraw/zinc/35/38/36/343353836.db2.gz QQIAWYFWXYTOMK-RXMQYKEDSA-N 0 0 196.231 0.937 40 0 ACABRN Cc1ccc([C@H]2NC(=O)NC2=O)s1 61569580 343357415 /nfs/dbraw/zinc/35/74/15/343357415.db2.gz YPOUMSQSWCYMRQ-ZCFIWIBFSA-N 0 0 196.231 0.937 40 0 ACABRN CN(C)C[C@@H]1CCC[N@@H+]1CC(=O)[O-] 61645282 343358446 /nfs/dbraw/zinc/35/84/46/343358446.db2.gz PJJLZTXGKQRQQF-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN O=C(C1CCC1)N1CC[C@@H](O)C1 61704260 343360796 /nfs/dbraw/zinc/36/07/96/343360796.db2.gz FJMGYBCWBAKQLZ-MRVPVSSYSA-N 0 0 169.224 0.380 40 0 ACABRN O=C(C1CCC1)N1CC[C@H](O)C1 61704259 343360898 /nfs/dbraw/zinc/36/08/98/343360898.db2.gz FJMGYBCWBAKQLZ-QMMMGPOBSA-N 0 0 169.224 0.380 40 0 ACABRN Cc1cc(N2CC[C@@H](O)C2)nc(C)n1 61707625 343361140 /nfs/dbraw/zinc/36/11/40/343361140.db2.gz LSEGZZIRUXLZRG-SECBINFHSA-N 0 0 193.250 0.664 40 0 ACABRN Cc1cccc(N2CC[C@@H](O)C2)n1 61707369 343361406 /nfs/dbraw/zinc/36/14/06/343361406.db2.gz ZOOCBEPIAVAURS-SECBINFHSA-N 0 0 178.235 0.961 40 0 ACABRN Cc1cc(C)nc(N2CC[C@@H](O)C2)n1 61707331 343361434 /nfs/dbraw/zinc/36/14/34/343361434.db2.gz JZNYEGZKDNSKKS-SECBINFHSA-N 0 0 193.250 0.664 40 0 ACABRN Cc1cc(N2CC[C@H](O)C2)nc(C)n1 61707624 343361437 /nfs/dbraw/zinc/36/14/37/343361437.db2.gz LSEGZZIRUXLZRG-VIFPVBQESA-N 0 0 193.250 0.664 40 0 ACABRN CC(C)Nc1nccn(C)c1=O 61748303 343363102 /nfs/dbraw/zinc/36/31/02/343363102.db2.gz AMWQFZBNROKFBC-UHFFFAOYSA-N 0 0 167.212 0.601 40 0 ACABRN C[C@](O)(CNC(=O)C1CC1)C1CC1 62021548 343369613 /nfs/dbraw/zinc/36/96/13/343369613.db2.gz ZSMWYHWGGMVVMP-JTQLQIEISA-N 0 0 183.251 0.674 40 0 ACABRN Cc1nnc(CN2CCCC2)o1 62639301 343376940 /nfs/dbraw/zinc/37/69/40/343376940.db2.gz KVPUHCZUXYXCLJ-UHFFFAOYSA-N 0 0 167.212 0.974 40 0 ACABRN CC(C)c1cc(=O)[nH]c(CO)n1 62701766 343377216 /nfs/dbraw/zinc/37/72/16/343377216.db2.gz IGVIIUHTFPBSJO-UHFFFAOYSA-N 0 0 168.196 0.386 40 0 ACABRN Cc1ccn(Cn2cc(N)cn2)n1 62701553 343377346 /nfs/dbraw/zinc/37/73/46/343377346.db2.gz OMHWUJYTUNWXNB-UHFFFAOYSA-N 0 0 177.211 0.476 40 0 ACABRN Cc1cc(N)cc(OCC(N)=O)c1 62701999 343377359 /nfs/dbraw/zinc/37/73/59/343377359.db2.gz CJBGGZOJJGUPTL-UHFFFAOYSA-N 0 0 180.207 0.441 40 0 ACABRN Cc1ccc(OCC(N)=O)cc1N 62702007 343377466 /nfs/dbraw/zinc/37/74/66/343377466.db2.gz AINRCDMVZSSLAB-UHFFFAOYSA-N 0 0 180.207 0.441 40 0 ACABRN CCC[N@@H+]1CC[C@@H]1C(=O)[O-] 62710208 343377674 /nfs/dbraw/zinc/37/76/74/343377674.db2.gz ODBYTJNDVJFYSS-ZCFIWIBFSA-N 0 0 143.186 0.555 40 0 ACABRN Cc1ccc([C@@H]2C[C@]2([NH3+])C(=O)[O-])o1 62713305 343377770 /nfs/dbraw/zinc/37/77/70/343377770.db2.gz SNGCERIPRMFZBM-IMTBSYHQSA-N 0 0 181.191 0.857 40 0 ACABRN Cc1ccc([C@H]2C[C@@]2([NH3+])C(=O)[O-])o1 62713315 343377820 /nfs/dbraw/zinc/37/78/20/343377820.db2.gz SNGCERIPRMFZBM-MUWHJKNJSA-N 0 0 181.191 0.857 40 0 ACABRN CCn1cc(Cl)nc(N)c1=O 62714141 343377853 /nfs/dbraw/zinc/37/78/53/343377853.db2.gz AJCIIPUZZSAPQJ-UHFFFAOYSA-N 0 0 173.603 0.499 40 0 ACABRN Cc1ccc([C@@H]2C[C@@]2([NH3+])C(=O)[O-])o1 62713311 343377859 /nfs/dbraw/zinc/37/78/59/343377859.db2.gz SNGCERIPRMFZBM-RCOVLWMOSA-N 0 0 181.191 0.857 40 0 ACABRN CCn1cc(Cl)nc(NN)c1=O 62714165 343377868 /nfs/dbraw/zinc/37/78/68/343377868.db2.gz ZTOKOCMALDDKPW-UHFFFAOYSA-N 0 0 188.618 0.202 40 0 ACABRN O=C(NC1CCCCC1)N1CC(O)C1 62809457 343381181 /nfs/dbraw/zinc/38/11/81/343381181.db2.gz YJPLJNRFBJOWTO-UHFFFAOYSA-N 0 0 198.266 0.705 40 0 ACABRN CN(CC1CC1)C(=O)c1n[nH]cc1N 62811045 343381424 /nfs/dbraw/zinc/38/14/24/343381424.db2.gz AYRSRETXCUDEIJ-UHFFFAOYSA-N 0 0 194.238 0.474 40 0 ACABRN C[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 62876601 343384133 /nfs/dbraw/zinc/38/41/33/343384133.db2.gz DJLRPPHMJGMZJL-MRVPVSSYSA-N 0 0 157.213 0.803 40 0 ACABRN C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 62876600 343384273 /nfs/dbraw/zinc/38/42/73/343384273.db2.gz DJLRPPHMJGMZJL-QMMMGPOBSA-N 0 0 157.213 0.803 40 0 ACABRN CNC(=O)[C@H](C)F 64220329 343407025 /nfs/dbraw/zinc/40/70/25/343407025.db2.gz DXZUOIDVYWEBNO-VKHMYHEASA-N 0 0 105.112 0.090 40 0 ACABRN CC[C@H]1OC=C[C@@H](O)[C@H]1O 64219255 343407256 /nfs/dbraw/zinc/40/72/56/343407256.db2.gz HLLBWXVFCXJOPI-FSDSQADBSA-N 0 0 144.170 0.031 40 0 ACABRN CCOC(=O)c1ncc(N)cc1OC 66055038 343408896 /nfs/dbraw/zinc/40/88/96/343408896.db2.gz ZMHAZQHWYXRMSM-UHFFFAOYSA-N 0 0 196.206 0.849 40 0 ACABRN Cc1nc(Cn2ccnc2)no1 64543402 343407826 /nfs/dbraw/zinc/40/78/26/343407826.db2.gz VTKFTPDKXKJTCS-UHFFFAOYSA-N 0 0 164.168 0.623 40 0 ACABRN CC[C@@H](CO)N1CCCC1=O 65742941 343408832 /nfs/dbraw/zinc/40/88/32/343408832.db2.gz CTCWBXABZAYHTH-ZETCQYMHSA-N 0 0 157.213 0.380 40 0 in-vitro ACABRN Cc1ccc2c(=O)[nH]cnc2c1N 66348027 343410362 /nfs/dbraw/zinc/41/03/62/343410362.db2.gz GOROXGIVCVYEIN-UHFFFAOYSA-N 0 0 175.191 0.814 40 0 ACABRN Cc1nc2c(o1)CCN(C)C2 66354610 343410401 /nfs/dbraw/zinc/41/04/01/343410401.db2.gz UVUINWPRZKSAHB-UHFFFAOYSA-N 0 0 152.197 0.971 40 0 in-vitro ACABRN Cc1nc(-n2cncn2)ccc1N 68675324 343412686 /nfs/dbraw/zinc/41/26/86/343412686.db2.gz NDTMJXRRRUHBNL-UHFFFAOYSA-N 0 0 175.195 0.553 40 0 ACABRN Cc1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])o1 68949913 343416479 /nfs/dbraw/zinc/41/64/79/343416479.db2.gz PDYLVQVUSMVRCI-HTQZYQBOSA-N 0 0 195.218 0.976 40 0 ACABRN O=C([O-])[C@H]1C[NH2+]C[C@@H]1C1CC1 68949887 343416528 /nfs/dbraw/zinc/41/65/28/343416528.db2.gz FVSSNRDCBCSLGC-RQJHMYQMSA-N 0 0 155.197 0.317 40 0 ACABRN Cc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])o1 68949911 343416531 /nfs/dbraw/zinc/41/65/31/343416531.db2.gz PDYLVQVUSMVRCI-YUMQZZPRSA-N 0 0 195.218 0.976 40 0 ACABRN Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])o1 68949909 343416554 /nfs/dbraw/zinc/41/65/54/343416554.db2.gz PDYLVQVUSMVRCI-SFYZADRCSA-N 0 0 195.218 0.976 40 0 ACABRN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C1CC1 68949889 343416562 /nfs/dbraw/zinc/41/65/62/343416562.db2.gz FVSSNRDCBCSLGC-NKWVEPMBSA-N 0 0 155.197 0.317 40 0 ACABRN O=C([O-])[C@H]1C[NH2+]C[C@H]1C1CC1 68949886 343416587 /nfs/dbraw/zinc/41/65/87/343416587.db2.gz FVSSNRDCBCSLGC-BQBZGAKWSA-N 0 0 155.197 0.317 40 0 ACABRN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C1CC1 68949890 343416596 /nfs/dbraw/zinc/41/65/96/343416596.db2.gz FVSSNRDCBCSLGC-RNFRBKRXSA-N 0 0 155.197 0.317 40 0 ACABRN Cc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])o1 68949914 343416603 /nfs/dbraw/zinc/41/66/03/343416603.db2.gz PDYLVQVUSMVRCI-JGVFFNPUSA-N 0 0 195.218 0.976 40 0 ACABRN CC[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949755 343416714 /nfs/dbraw/zinc/41/67/14/343416714.db2.gz NDDVWSDMFBDMGI-NTSWFWBYSA-N 0 0 143.186 0.317 40 0 ACABRN OCc1cnn([C@@H]2CCOC2)c1 69625094 343427651 /nfs/dbraw/zinc/42/76/51/343427651.db2.gz CZISKWXQDDEJJJ-MRVPVSSYSA-N 0 0 168.196 0.337 40 0 ACABRN OCc1cnn([C@H]2CCOC2)c1 69625098 343427718 /nfs/dbraw/zinc/42/77/18/343427718.db2.gz CZISKWXQDDEJJJ-QMMMGPOBSA-N 0 0 168.196 0.337 40 0 ACABRN CNC(=O)c1ccc(N)cc1OC 69764754 343440459 /nfs/dbraw/zinc/44/04/59/343440459.db2.gz GTYXXHFWHCWIDY-UHFFFAOYSA-N 0 0 180.207 0.637 40 0 ACABRN CC[C@@]1(O)CCCOC1 70017240 343466931 /nfs/dbraw/zinc/46/69/31/343466931.db2.gz JAKZLLNDXJAZPB-SSDOTTSWSA-N 0 0 130.187 0.938 40 0 ACABRN CC[C@]1(O)CCCOC1 70017238 343467140 /nfs/dbraw/zinc/46/71/40/343467140.db2.gz JAKZLLNDXJAZPB-ZETCQYMHSA-N 0 0 130.187 0.938 40 0 ACABRN C[C@H](C(=O)NC1CC1)n1cccn1 70162623 343476239 /nfs/dbraw/zinc/47/62/39/343476239.db2.gz AMXHICNERSOENR-SSDOTTSWSA-N 0 0 179.223 0.723 40 0 ACABRN CCCNC(=O)COC 70186786 343477798 /nfs/dbraw/zinc/47/77/98/343477798.db2.gz CVAIVGIVFCRXML-UHFFFAOYSA-N 0 0 131.175 0.159 40 0 ACABRN CCCCCNC(=O)COC 70222877 343479498 /nfs/dbraw/zinc/47/94/98/343479498.db2.gz YSBLNCKFTUMGAZ-UHFFFAOYSA-N 0 0 159.229 0.939 40 0 ACABRN CCC(CC)NC(=O)COC 70223333 343479736 /nfs/dbraw/zinc/47/97/36/343479736.db2.gz HYKPXSQAZUHVKZ-UHFFFAOYSA-N 0 0 159.229 0.938 40 0 ACABRN CC(C)NC(=O)c1cnn(C)c1 70224687 343480187 /nfs/dbraw/zinc/48/01/87/343480187.db2.gz KPMGFMVUTQZSQX-UHFFFAOYSA-N 0 0 167.212 0.558 40 0 ACABRN O=C(C1CCOCC1)N1CCOCC1 70224447 343480191 /nfs/dbraw/zinc/48/01/91/343480191.db2.gz VRJLMUWTTZHUBT-UHFFFAOYSA-N 0 0 199.250 0.272 40 0 ACABRN O=C(NC1CC1)C1CCOCC1 70224460 343480225 /nfs/dbraw/zinc/48/02/25/343480225.db2.gz SHPOGOCGSXROGY-UHFFFAOYSA-N 0 0 169.224 0.692 40 0 ACABRN CC[C@H](C)NC(=O)CN1CCCC1=O 70224384 343480423 /nfs/dbraw/zinc/48/04/23/343480423.db2.gz UEURFNNEKZLKKU-QMMMGPOBSA-N 0 0 198.266 0.524 40 0 ACABRN CC(C)[C@H](C)NS(C)(=O)=O 70225016 343480715 /nfs/dbraw/zinc/48/07/15/343480715.db2.gz VLHOZPNDLXMSEH-LURJTMIESA-N 0 0 165.258 0.580 40 0 ACABRN CC(C)[C@@H](C)NS(C)(=O)=O 70225015 343480730 /nfs/dbraw/zinc/48/07/30/343480730.db2.gz VLHOZPNDLXMSEH-ZCFIWIBFSA-N 0 0 165.258 0.580 40 0 ACABRN COCC(=O)Nc1cnn(C)c1 70226395 343481223 /nfs/dbraw/zinc/48/12/23/343481223.db2.gz XHGCFYFYLCBYCA-UHFFFAOYSA-N 0 0 169.184 0.005 40 0 ACABRN O=C(NC1CCOCC1)C1CC1 70227267 343482287 /nfs/dbraw/zinc/48/22/87/343482287.db2.gz LQNCBXZIAHWUJF-UHFFFAOYSA-N 0 0 169.224 0.692 40 0 ACABRN CC[C@H](C)NC(=O)COC 70236056 343485647 /nfs/dbraw/zinc/48/56/47/343485647.db2.gz RTVMKKOLHQAOOG-LURJTMIESA-N 0 0 145.202 0.548 40 0 ACABRN CCn1c(=S)[nH]nc(C)c1=O 70451416 343487416 /nfs/dbraw/zinc/48/74/16/343487416.db2.gz CFGKEOHTENGQGO-UHFFFAOYSA-N 0 0 171.225 0.629 40 0 ACABRN C[NH+](C)[C@H](C(=O)[O-])c1ccncc1 70453175 343487627 /nfs/dbraw/zinc/48/76/27/343487627.db2.gz IARSHNWRCPTAHF-QMMMGPOBSA-N 0 0 180.207 0.769 40 0 ACABRN C[C@](N)(C(N)=O)c1cccs1 70453209 343487685 /nfs/dbraw/zinc/48/76/85/343487685.db2.gz UKJSTVLCDKUAAQ-SSDOTTSWSA-N 0 0 170.237 0.407 40 0 ACABRN Cc1nc([C@H](N)[C@H]2CCCO2)no1 70453714 343488032 /nfs/dbraw/zinc/48/80/32/343488032.db2.gz RDHRZNSMRZRJJO-RNFRBKRXSA-N 0 0 183.211 0.557 40 0 ACABRN Cc1nc([C@H](N)[C@@H]2CCCO2)no1 70453712 343488052 /nfs/dbraw/zinc/48/80/52/343488052.db2.gz RDHRZNSMRZRJJO-NKWVEPMBSA-N 0 0 183.211 0.557 40 0 ACABRN CC(C)Oc1ccc(C(N)=O)cn1 70453839 343488121 /nfs/dbraw/zinc/48/81/21/343488121.db2.gz KYDWMODIMVOUAO-UHFFFAOYSA-N 0 0 180.207 0.968 40 0 ACABRN Cc1nc([C@@H](N)[C@H]2CCCO2)no1 70453715 343488198 /nfs/dbraw/zinc/48/81/98/343488198.db2.gz RDHRZNSMRZRJJO-RQJHMYQMSA-N 0 0 183.211 0.557 40 0 ACABRN Cc1c2nc[nH]c(=O)c2nn1C 70453433 343488213 /nfs/dbraw/zinc/48/82/13/343488213.db2.gz GABGVSQCCZTEQK-UHFFFAOYSA-N 0 0 164.168 0.377 40 0 ACABRN Cc1nc([C@@H](N)[C@@H]2CCCO2)no1 70453713 343488218 /nfs/dbraw/zinc/48/82/18/343488218.db2.gz RDHRZNSMRZRJJO-BQBZGAKWSA-N 0 0 183.211 0.557 40 0 ACABRN CN1CC[C@@H](NCc2ccco2)C1=O 70582910 343496071 /nfs/dbraw/zinc/49/60/71/343496071.db2.gz QFNKDKOFXQFPAJ-SECBINFHSA-N 0 0 194.234 0.600 40 0 ACABRN CN1CC[C@H](NCc2ccco2)C1=O 70582909 343496091 /nfs/dbraw/zinc/49/60/91/343496091.db2.gz QFNKDKOFXQFPAJ-VIFPVBQESA-N 0 0 194.234 0.600 40 0 ACABRN CC(C)NC(=O)c1cc(N)n[nH]1 70646780 343517267 /nfs/dbraw/zinc/51/72/67/343517267.db2.gz RHWDZDKNCJZAGX-UHFFFAOYSA-N 0 0 168.200 0.130 40 0 ACABRN CCCNC(=O)c1cc(N)n[nH]1 70646772 343517421 /nfs/dbraw/zinc/51/74/21/343517421.db2.gz BECJXEADTNUXBR-UHFFFAOYSA-N 0 0 168.200 0.132 40 0 ACABRN CCC(CC)NC(=O)c1cc(N)n[nH]1 70646789 343517582 /nfs/dbraw/zinc/51/75/82/343517582.db2.gz WAUJGEPRBOEUPG-UHFFFAOYSA-N 0 0 196.254 0.910 40 0 ACABRN CCCCNC(=O)c1cc(N)n[nH]1 70646852 343517623 /nfs/dbraw/zinc/51/76/23/343517623.db2.gz QSGCEVFWPOVAFG-UHFFFAOYSA-N 0 0 182.227 0.522 40 0 ACABRN CCCCCNC(=O)c1cc(N)n[nH]1 70646845 343517626 /nfs/dbraw/zinc/51/76/26/343517626.db2.gz HBDLDJJJOFAASF-UHFFFAOYSA-N 0 0 196.254 0.912 40 0 ACABRN Cc1ccnn1CCN1CCOCC1 70688247 343525524 /nfs/dbraw/zinc/52/55/24/343525524.db2.gz DBOGPSSPSQGWJG-UHFFFAOYSA-N 0 0 195.266 0.524 40 0 ACABRN Cc1csc(N2CC(O)C2)n1 70838812 343536389 /nfs/dbraw/zinc/53/63/89/343536389.db2.gz SAGFLAUFNRRANQ-UHFFFAOYSA-N 0 0 170.237 0.632 40 0 ACABRN Cc1cc(N2CC(O)C2)nc(C)n1 70839079 343536895 /nfs/dbraw/zinc/53/68/95/343536895.db2.gz QXDGJODPOOIMGN-UHFFFAOYSA-N 0 0 179.223 0.274 40 0 ACABRN CC[C@H](O)c1ccc(=O)[nH]c1 72225654 343566631 /nfs/dbraw/zinc/56/66/31/343566631.db2.gz MPSSEDPWHXYFST-ZETCQYMHSA-N 0 0 153.181 0.818 40 0 ACABRN Cc1c(N)cc(=O)[nH]c1Cl 71255550 343551106 /nfs/dbraw/zinc/55/11/06/343551106.db2.gz SBKWKDRSUBCFAE-UHFFFAOYSA-N 0 0 158.588 0.919 40 0 ACABRN Cc1cc(CO)cc[n+]1[O-] 71256161 343551118 /nfs/dbraw/zinc/55/11/18/343551118.db2.gz BILNFNPANRMZQB-UHFFFAOYSA-N 0 0 139.154 0.121 40 0 ACABRN CC[C@H]1CCNC(=O)N1 71256454 343551152 /nfs/dbraw/zinc/55/11/52/343551152.db2.gz CJEOGXVBPSWOEN-YFKPBYRVSA-N 0 0 128.175 0.468 40 0 ACABRN Cc1cc(CO)c[nH]c1=O 71244776 343551261 /nfs/dbraw/zinc/55/12/61/343551261.db2.gz SXMDRBFGLICTJD-UHFFFAOYSA-N 0 0 139.154 0.176 40 0 ACABRN Cc1cc(N)cc(=O)[nH]1 71255546 343551366 /nfs/dbraw/zinc/55/13/66/343551366.db2.gz YSHIXXHBMJEWGK-UHFFFAOYSA-N 0 0 124.143 0.266 40 0 ACABRN CC[C@@H]1NC(=O)O[C@@H]1C 71256467 343551553 /nfs/dbraw/zinc/55/15/53/343551553.db2.gz YBSOFYRXTUQFMN-UHNVWZDZSA-N 0 0 129.159 0.893 40 0 ACABRN Cc1cc(=O)cc(F)[nH]1 71254522 343551402 /nfs/dbraw/zinc/55/14/02/343551402.db2.gz LADSKNVNWBCACR-UHFFFAOYSA-N 0 0 127.118 0.822 40 0 ACABRN Cc1cc(C)c2n[nH]nc2n1 71255535 343551448 /nfs/dbraw/zinc/55/14/48/343551448.db2.gz RMLOUEBLXMNXLY-UHFFFAOYSA-N 0 0 148.169 0.970 40 0 ACABRN Cc1c(N)cncc1N 71256355 343551503 /nfs/dbraw/zinc/55/15/03/343551503.db2.gz MEYBZLXAZHNWDW-UHFFFAOYSA-N 0 0 123.159 0.554 40 0 ACABRN CN(C)C(=O)N1CCC[C@H]1CO 71260658 343551989 /nfs/dbraw/zinc/55/19/89/343551989.db2.gz NKGYDHXWYCRGCT-ZETCQYMHSA-N 0 0 172.228 0.125 40 0 ACABRN N[C@@]1(Br)C=CC=CN1 71617369 343556982 /nfs/dbraw/zinc/55/69/82/343556982.db2.gz PZFDERGEFPLQDC-YFKPBYRVSA-N 0 0 175.029 0.667 40 0 ACABRN C[C@H](O)n1ncc2[nH]c(=O)cnc21 71625204 343557111 /nfs/dbraw/zinc/55/71/11/343557111.db2.gz CQJRGNZXDDLXPT-BYPYZUCNSA-N 0 0 180.167 0.043 40 0 ACABRN N[C@]1(Br)C=CC=CN1 71617371 343557185 /nfs/dbraw/zinc/55/71/85/343557185.db2.gz PZFDERGEFPLQDC-RXMQYKEDSA-N 0 0 175.029 0.667 40 0 ACABRN CC1(C)CC(=O)NO1 71973291 343559593 /nfs/dbraw/zinc/55/95/93/343559593.db2.gz LXZYXGPGJLIZKU-UHFFFAOYSA-N 0 0 115.132 0.217 40 0 in-vitro ACABRN Cc1cccc(C(=O)C(O)O)c1 72188069 343559934 /nfs/dbraw/zinc/55/99/34/343559934.db2.gz PYZRPDUYVRBPMI-UHFFFAOYSA-N 0 0 166.176 0.488 40 0 ACABRN Cc1c[nH]nc1[C@@]1(C)CN(C)CCO1 72187725 343559976 /nfs/dbraw/zinc/55/99/76/343559976.db2.gz JHDITQVUUPVUMN-SNVBAGLBSA-N 0 0 195.266 0.895 40 0 ACABRN CC1(C(=O)[O-])CCC([NH3+])CC1 72207297 343561878 /nfs/dbraw/zinc/56/18/78/343561878.db2.gz LCRWIRBJLQNMJT-UHFFFAOYSA-N 0 0 157.213 0.979 40 0 ACABRN O=C1NC(=O)[C@@]2(C[C@@H]3CC[C@H]2C3)N1 72207307 343561931 /nfs/dbraw/zinc/56/19/31/343561931.db2.gz WXMYOZGTBIDFEA-JHEQGTHGSA-N 0 0 180.207 0.385 40 0 ACABRN C[C@H]1CC(C(=O)[O-])C[C@H](C)[NH2+]1 72206933 343561952 /nfs/dbraw/zinc/56/19/52/343561952.db2.gz ZFUAHVNAKAJLAL-WDSKDSINSA-N 0 0 157.213 0.848 40 0 ACABRN C[C@H]1CNc2nc[nH]c(=O)c2C1 72206526 343561954 /nfs/dbraw/zinc/56/19/54/343561954.db2.gz JCQXTOMSNFBJPY-RXMQYKEDSA-N 0 0 165.196 0.374 40 0 ACABRN Cc1[nH]nc2nc(N)ncc12 72207110 343561991 /nfs/dbraw/zinc/56/19/91/343561991.db2.gz ZQUUJAWEPOSJSF-UHFFFAOYSA-N 0 0 149.157 0.244 40 0 ACABRN CCC(=O)CNC(C)=O 72206837 343562044 /nfs/dbraw/zinc/56/20/44/343562044.db2.gz HAPUMNHJBQZMBX-UHFFFAOYSA-N 0 0 129.159 0.102 40 0 ACABRN C[C@H]1CC(C(=O)[O-])C[C@@H](C)[NH2+]1 72206932 343562068 /nfs/dbraw/zinc/56/20/68/343562068.db2.gz ZFUAHVNAKAJLAL-MEKDEQNOSA-N 0 0 157.213 0.848 40 0 ACABRN Cc1nnc(N)c2cccnc12 72207338 343562424 /nfs/dbraw/zinc/56/24/24/343562424.db2.gz FMCDVFBPQXGFSR-UHFFFAOYSA-N 0 0 160.180 0.915 40 0 ACABRN CC[C@H](CC(=O)[O-])[C@H](C)[NH3+] 72208263 343562563 /nfs/dbraw/zinc/56/25/63/343562563.db2.gz SDTXZQOBHPZCPM-NTSWFWBYSA-N 0 0 145.202 0.835 40 0 ACABRN O=C1NC(=O)[C@@]2(C[C@H]3CC[C@@H]2C3)N1 72207308 343562576 /nfs/dbraw/zinc/56/25/76/343562576.db2.gz WXMYOZGTBIDFEA-MYINAIGISA-N 0 0 180.207 0.385 40 0 ACABRN C[C@H](CC(=O)[O-])[C@H]1CCC[NH2+]1 72208189 343562601 /nfs/dbraw/zinc/56/26/01/343562601.db2.gz ONEBMMNDSHTUTR-RNFRBKRXSA-N 0 0 157.213 0.849 40 0 ACABRN Cc1[nH]c(=O)c2ccc[nH]c1-2 72207343 343562606 /nfs/dbraw/zinc/56/26/06/343562606.db2.gz DVRGBTGMVPZQLB-RXMQYKEDSA-N 0 0 148.165 0.886 40 0 ACABRN C[C@H]([NH3+])[C@@H](C)CC(=O)[O-] 72208146 343562640 /nfs/dbraw/zinc/56/26/40/343562640.db2.gz CGHPFTQVVBLEBK-WHFBIAKZSA-N 0 0 131.175 0.444 40 0 ACABRN C[C@H]([NH3+])[C@H](C)CC(=O)[O-] 72208147 343562664 /nfs/dbraw/zinc/56/26/64/343562664.db2.gz CGHPFTQVVBLEBK-UHNVWZDZSA-N 0 0 131.175 0.444 40 0 ACABRN CC[C@@H](CC(=O)[O-])[C@@H](C)[NH3+] 72208260 343562694 /nfs/dbraw/zinc/56/26/94/343562694.db2.gz SDTXZQOBHPZCPM-RITPCOANSA-N 0 0 145.202 0.835 40 0 ACABRN CN(C)C(=O)c1cc(N)ccc1CO 72209230 343562852 /nfs/dbraw/zinc/56/28/52/343562852.db2.gz YVLBHMUMLHZJTJ-UHFFFAOYSA-N 0 0 194.234 0.463 40 0 ACABRN CCn1nc(N)cc1C(=O)OC 72209610 343562881 /nfs/dbraw/zinc/56/28/81/343562881.db2.gz HLZPTCYAOAVRLV-UHFFFAOYSA-N 0 0 169.184 0.272 40 0 ACABRN Cc1c(N)c(N2CCOCC2)nn1C 72209408 343562951 /nfs/dbraw/zinc/56/29/51/343562951.db2.gz ACPRWURFFDHZLN-UHFFFAOYSA-N 0 0 196.254 0.147 40 0 ACABRN CNC(=O)c1cc(N)ccc1COC 72209213 343563094 /nfs/dbraw/zinc/56/30/94/343563094.db2.gz DCEUALILRUEKNK-UHFFFAOYSA-N 0 0 194.234 0.775 40 0 ACABRN C[C@@H]1[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]1[C@@H](C)O 72210481 343563421 /nfs/dbraw/zinc/56/34/21/343563421.db2.gz OUGUROIBXKNTGI-RLMOJYMMSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@@H]1[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@H]1[C@@H](C)O 72210483 343563558 /nfs/dbraw/zinc/56/35/58/343563558.db2.gz OUGUROIBXKNTGI-TXXZRHAASA-N 0 0 187.239 0.064 40 0 ACABRN Cc1cnn(C(=O)c2cn[nH]c2)c1 72209722 343563580 /nfs/dbraw/zinc/56/35/80/343563580.db2.gz KFFJFCMFULAXBN-UHFFFAOYSA-N 0 0 176.179 0.603 40 0 ACABRN C[C@@H]1[NH2+][C@H](C(=O)[O-])[C@H](C)[C@H]1[C@@H](C)O 72210482 343563584 /nfs/dbraw/zinc/56/35/84/343563584.db2.gz OUGUROIBXKNTGI-UOLFYFMNSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@@H]1[NH2+][C@H](C(=O)[O-])[C@H](C)[C@@H]1[C@@H](C)O 72210480 343563660 /nfs/dbraw/zinc/56/36/60/343563660.db2.gz OUGUROIBXKNTGI-OMKQZNDVSA-N 0 0 187.239 0.064 40 0 ACABRN CCn1cc(CCCNC(N)=O)cn1 72209891 343563809 /nfs/dbraw/zinc/56/38/09/343563809.db2.gz BSGZMOCUQVQYBF-UHFFFAOYSA-N 0 0 196.254 0.504 40 0 ACABRN CC(C)N1CCc2ncnc(N)c2C1 72221040 343564738 /nfs/dbraw/zinc/56/47/38/343564738.db2.gz CZZYDRJSSZDFBR-UHFFFAOYSA-N 0 0 192.266 0.825 40 0 ACABRN CN1CCc2ncnc(N)c2C1 72221020 343564759 /nfs/dbraw/zinc/56/47/59/343564759.db2.gz HAOXUWHEHFHOMA-UHFFFAOYSA-N 0 0 164.212 0.047 40 0 ACABRN CCc1cc(C=O)n(C)n1 72219958 343564770 /nfs/dbraw/zinc/56/47/70/343564770.db2.gz UOGCZCWOHJGLSV-UHFFFAOYSA-N 0 0 138.170 0.795 40 0 ACABRN CCn1nc(C)c(N)c1CN(C)C 72220846 343564772 /nfs/dbraw/zinc/56/47/72/343564772.db2.gz FZEFIHQMGMOYNZ-UHFFFAOYSA-N 0 0 182.271 0.855 40 0 ACABRN CCc1cc(C=O)n(CCOC)n1 72219964 343564777 /nfs/dbraw/zinc/56/47/77/343564777.db2.gz ZNGNWXZZDVWKQU-UHFFFAOYSA-N 0 0 182.223 0.904 40 0 ACABRN Cc1nn(C)c(CN(C)C)c1N 72220845 343564855 /nfs/dbraw/zinc/56/48/55/343564855.db2.gz PNISAGCREHDGTI-UHFFFAOYSA-N 0 0 168.244 0.372 40 0 ACABRN CN(C)c1ccc(CCO)cn1 72221163 343564989 /nfs/dbraw/zinc/56/49/89/343564989.db2.gz YKWKTLYFDXZNDZ-UHFFFAOYSA-N 0 0 166.224 0.682 40 0 ACABRN Cc1cc(CCO)cnc1N(C)C 72222079 343565135 /nfs/dbraw/zinc/56/51/35/343565135.db2.gz CJOCGZIQYGIWGH-UHFFFAOYSA-N 0 0 180.251 0.991 40 0 ACABRN Cc1cc([C@@H](C)O)c[nH]c1=O 72222713 343565149 /nfs/dbraw/zinc/56/51/49/343565149.db2.gz DADMFWYEWRDLLL-ZCFIWIBFSA-N 0 0 153.181 0.737 40 0 ACABRN Cc1cc(CO)cnc1N(C)C 72222059 343565228 /nfs/dbraw/zinc/56/52/28/343565228.db2.gz ZYTNFEGHDGRHPT-UHFFFAOYSA-N 0 0 166.224 0.948 40 0 ACABRN Cc1cc(C=O)cnc1N 72222033 343565236 /nfs/dbraw/zinc/56/52/36/343565236.db2.gz WPQPRWXWDQXSBT-UHFFFAOYSA-N 0 0 136.154 0.785 40 0 ACABRN Cc1cc(CO)cnc1N 72222036 343565282 /nfs/dbraw/zinc/56/52/82/343565282.db2.gz GPBBLGWKSBXTQF-UHFFFAOYSA-N 0 0 138.170 0.465 40 0 ACABRN Cc1cc([C@H](C)O)c[nH]c1=O 72222714 343565312 /nfs/dbraw/zinc/56/53/12/343565312.db2.gz DADMFWYEWRDLLL-LURJTMIESA-N 0 0 153.181 0.737 40 0 ACABRN Cc1cc(N(C)C)ncc1CO 72223098 343565572 /nfs/dbraw/zinc/56/55/72/343565572.db2.gz XGKVJDOGLROSQJ-UHFFFAOYSA-N 0 0 166.224 0.948 40 0 ACABRN Cc1cc(N)ncc1C=O 72223072 343565626 /nfs/dbraw/zinc/56/56/26/343565626.db2.gz WFLAYVXSHGCZDS-UHFFFAOYSA-N 0 0 136.154 0.785 40 0 ACABRN Cc1cc(CCO)c[nH]c1=O 72222728 343565694 /nfs/dbraw/zinc/56/56/94/343565694.db2.gz OBUWWXVEXLXHCK-UHFFFAOYSA-N 0 0 153.181 0.218 40 0 ACABRN Cc1cc(=O)[nH]cc1CCO 72223772 343565739 /nfs/dbraw/zinc/56/57/39/343565739.db2.gz JQUOIEITQXDBQS-UHFFFAOYSA-N 0 0 153.181 0.218 40 0 ACABRN Cc1[nH]c(=O)ccc1CO 72224795 343566012 /nfs/dbraw/zinc/56/60/12/343566012.db2.gz MPQFPWUYZIPZLR-UHFFFAOYSA-N 0 0 139.154 0.176 40 0 ACABRN Cc1cc(=O)[nH]cc1CO 72223751 343565760 /nfs/dbraw/zinc/56/57/60/343565760.db2.gz HTQONTJLTQBKGU-UHFFFAOYSA-N 0 0 139.154 0.176 40 0 ACABRN Cc1[nH]c(=O)ccc1CCO 72224814 343565887 /nfs/dbraw/zinc/56/58/87/343565887.db2.gz ODFCLHQHUPRHBY-UHFFFAOYSA-N 0 0 153.181 0.218 40 0 ACABRN Cc1[nH]c(=O)ccc1[C@@H](C)O 72224799 343565987 /nfs/dbraw/zinc/56/59/87/343565987.db2.gz PJDSMJJUYCUTJM-ZCFIWIBFSA-N 0 0 153.181 0.737 40 0 ACABRN Cc1[nH]c(=O)ccc1[C@H](C)O 72224800 343566015 /nfs/dbraw/zinc/56/60/15/343566015.db2.gz PJDSMJJUYCUTJM-LURJTMIESA-N 0 0 153.181 0.737 40 0 ACABRN Cc1nc(N)ccc1C=O 72224114 343566092 /nfs/dbraw/zinc/56/60/92/343566092.db2.gz GDPMCZAVFWJCHU-UHFFFAOYSA-N 0 0 136.154 0.785 40 0 in-vitro ACABRN Cc1nc(N(C)C)ccc1CO 72224141 343566180 /nfs/dbraw/zinc/56/61/80/343566180.db2.gz BQPMDLNRVPITKI-UHFFFAOYSA-N 0 0 166.224 0.948 40 0 ACABRN CCC(=O)c1ccc(=O)[nH]c1 72225651 343566433 /nfs/dbraw/zinc/56/64/33/343566433.db2.gz AUZKZFDECOIIPU-UHFFFAOYSA-N 0 0 151.165 0.968 40 0 ACABRN Cc1cc([C@@H](C)O)nn1C 72226155 343566465 /nfs/dbraw/zinc/56/64/65/343566465.db2.gz RYDIKPRQABXLAG-ZCFIWIBFSA-N 0 0 140.186 0.782 40 0 ACABRN CC(C)OCc1cc(CO)[nH]n1 72226153 343566476 /nfs/dbraw/zinc/56/64/76/343566476.db2.gz YTAGFYNSZNGAAH-UHFFFAOYSA-N 0 0 170.212 0.827 40 0 ACABRN Cc1cc([C@H](C)O)nn1C 72226156 343566496 /nfs/dbraw/zinc/56/64/96/343566496.db2.gz RYDIKPRQABXLAG-LURJTMIESA-N 0 0 140.186 0.782 40 0 ACABRN CC[C@@H](O)c1ccc(=O)[nH]c1 72225655 343566500 /nfs/dbraw/zinc/56/65/00/343566500.db2.gz MPSSEDPWHXYFST-SSDOTTSWSA-N 0 0 153.181 0.818 40 0 ACABRN C[C@H](O)c1ccc(N)nc1 72225122 343566637 /nfs/dbraw/zinc/56/66/37/343566637.db2.gz LFMPKMMDRCQTGT-YFKPBYRVSA-N 0 0 138.170 0.717 40 0 ACABRN C[C@H](O)c1ccc(=O)[nH]c1 72225652 343566643 /nfs/dbraw/zinc/56/66/43/343566643.db2.gz ZQHKZUNROUYLIY-YFKPBYRVSA-N 0 0 139.154 0.428 40 0 ACABRN Cc1cncc(NN)c1 72230825 343566835 /nfs/dbraw/zinc/56/68/35/343566835.db2.gz DBYQBIXNSUAWJE-UHFFFAOYSA-N 0 0 123.159 0.676 40 0 ACABRN CC(C)Cn1sc(N)nc1=O 72226363 343566882 /nfs/dbraw/zinc/56/68/82/343566882.db2.gz INMQEHLLTVVWGQ-UHFFFAOYSA-N 0 0 173.241 0.543 40 0 ACABRN CC(C)n1sc(N)nc1=O 72226361 343566897 /nfs/dbraw/zinc/56/68/97/343566897.db2.gz BFLIGXVTJIKIEV-UHFFFAOYSA-N 0 0 159.214 0.468 40 0 ACABRN Cc1ccc([C@@H]2[C@@H](N)C(=O)N2C)cc1 72228256 343566909 /nfs/dbraw/zinc/56/69/09/343566909.db2.gz MEFDSTFMDYCNNX-NXEZZACHSA-N 0 0 190.246 0.835 40 0 ACABRN CCn1nnnc1Br 72226925 343566932 /nfs/dbraw/zinc/56/69/32/343566932.db2.gz SQTWGTRJXOVEMT-UHFFFAOYSA-N 0 0 177.005 0.456 40 0 ACABRN CCn1cc(-c2nccc(=O)[nH]2)cn1 72226209 343566967 /nfs/dbraw/zinc/56/69/67/343566967.db2.gz NDQNRPYVNCFNFR-UHFFFAOYSA-N 0 0 190.206 0.653 40 0 ACABRN CN1C(=O)[C@@H](N)[C@H]1c1ccccc1F 72228286 343566981 /nfs/dbraw/zinc/56/69/81/343566981.db2.gz XMCWSCUQKJEEJL-DTWKUNHWSA-N 0 0 194.209 0.666 40 0 ACABRN CCn1sc(NC)nc1=O 72226389 343567018 /nfs/dbraw/zinc/56/70/18/343567018.db2.gz SSWKMNSZCNXEHV-UHFFFAOYSA-N 0 0 159.214 0.366 40 0 ACABRN CN1C(=O)[C@H](N)[C@@H]1c1ccccc1F 72228289 343567040 /nfs/dbraw/zinc/56/70/40/343567040.db2.gz XMCWSCUQKJEEJL-BDAKNGLRSA-N 0 0 194.209 0.666 40 0 ACABRN CN1C(=O)[C@H](N)[C@H]1c1ccccc1F 72228288 343567090 /nfs/dbraw/zinc/56/70/90/343567090.db2.gz XMCWSCUQKJEEJL-RKDXNWHRSA-N 0 0 194.209 0.666 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@H]1c1ccccc1F 72228287 343567109 /nfs/dbraw/zinc/56/71/09/343567109.db2.gz XMCWSCUQKJEEJL-IUCAKERBSA-N 0 0 194.209 0.666 40 0 ACABRN CCCCn1sc(N)nc1=O 72226362 343567124 /nfs/dbraw/zinc/56/71/24/343567124.db2.gz INCLHZHLQKOJEX-UHFFFAOYSA-N 0 0 173.241 0.687 40 0 ACABRN Cc1ccc([C@H]2[C@H](N)C(=O)N2C)cc1 72228255 343567136 /nfs/dbraw/zinc/56/71/36/343567136.db2.gz MEFDSTFMDYCNNX-UWVGGRQHSA-N 0 0 190.246 0.835 40 0 ACABRN CNC(=O)c1cccc(OC)n1 72233905 343567516 /nfs/dbraw/zinc/56/75/16/343567516.db2.gz JCVGNLBYAPQHKG-UHFFFAOYSA-N 0 0 166.180 0.450 40 0 ACABRN Cc1nnc(-c2nc(C)oc2N)o1 72238761 343567611 /nfs/dbraw/zinc/56/76/11/343567611.db2.gz KOAORHALPPJMNF-UHFFFAOYSA-N 0 0 180.167 0.924 40 0 ACABRN O=C([O-])C1=CCN2C=[NH+]CC2=C1 72232764 343567650 /nfs/dbraw/zinc/56/76/50/343567650.db2.gz VPGSLDHEXMUSIS-UHFFFAOYSA-N 0 0 164.164 0.239 40 0 ACABRN Cc1nc(CO)nc2c1cnn2C 72265799 343568044 /nfs/dbraw/zinc/56/80/44/343568044.db2.gz IVJDDOOWWWCCRY-UHFFFAOYSA-N 0 0 178.195 0.164 40 0 ACABRN CC(=O)Cc1cnc(N)s1 72283936 343568670 /nfs/dbraw/zinc/56/86/70/343568670.db2.gz VPUUIFZTFGJPPX-UHFFFAOYSA-N 0 0 156.210 0.857 40 0 ACABRN CCCNC(=O)c1cc(N)nn1C 72338222 343568874 /nfs/dbraw/zinc/56/88/74/343568874.db2.gz RIPYKPRKHIJRLN-UHFFFAOYSA-N 0 0 182.227 0.142 40 0 ACABRN CC(C)n1cc(N)c(N)n1 72339722 343568980 /nfs/dbraw/zinc/56/89/80/343568980.db2.gz FKVMRLNYHWZXRZ-UHFFFAOYSA-N 0 0 140.190 0.628 40 0 ACABRN CCn1cc(N)c(N)n1 72339721 343569048 /nfs/dbraw/zinc/56/90/48/343569048.db2.gz SJIBBULYRPGCOV-UHFFFAOYSA-N 0 0 126.163 0.067 40 0 ACABRN CC(C)NC(=O)c1cc(N)nn1C 72338221 343569184 /nfs/dbraw/zinc/56/91/84/343569184.db2.gz QIOAAPWPIYYCHH-UHFFFAOYSA-N 0 0 182.227 0.141 40 0 ACABRN CC[C@@H](C)NC(=O)c1cc(N)nn1C 72338225 343569309 /nfs/dbraw/zinc/56/93/09/343569309.db2.gz WYKMBGHAUIGVFI-ZCFIWIBFSA-N 0 0 196.254 0.531 40 0 ACABRN CC[C@H](C)NC(=O)c1cc(N)nn1C 72338226 343569314 /nfs/dbraw/zinc/56/93/14/343569314.db2.gz WYKMBGHAUIGVFI-LURJTMIESA-N 0 0 196.254 0.531 40 0 ACABRN Cc1cnc(-c2nnc(CN)o2)cn1 72391948 343569402 /nfs/dbraw/zinc/56/94/02/343569402.db2.gz FLCRMCNVWLIXBA-UHFFFAOYSA-N 0 0 191.194 0.294 40 0 ACABRN CN1CCC[C@@H]1c1nncn1C 72381249 343569663 /nfs/dbraw/zinc/56/96/63/343569663.db2.gz OEWAAGZKMPNPEP-SSDOTTSWSA-N 0 0 166.228 0.582 40 0 ACABRN CN1CCC[C@H]1c1nncn1C 72381248 343569869 /nfs/dbraw/zinc/56/98/69/343569869.db2.gz OEWAAGZKMPNPEP-ZETCQYMHSA-N 0 0 166.228 0.582 40 0 ACABRN Cc1c(-c2ccnc(N)n2)cnn1C 74275851 343571609 /nfs/dbraw/zinc/57/16/09/343571609.db2.gz YSQIBEFWCQWKMQ-UHFFFAOYSA-N 0 0 189.222 0.768 40 0 ACABRN CC(C)NC(=O)c1ccno1 74713479 343573072 /nfs/dbraw/zinc/57/30/72/343573072.db2.gz PPKPUKDCLXFXCJ-UHFFFAOYSA-N 0 0 154.169 0.813 40 0 ACABRN CCCCNC(=O)c1cnn(C)c1 74716946 343573732 /nfs/dbraw/zinc/57/37/32/343573732.db2.gz UBKVTACQCFWUOV-UHFFFAOYSA-N 0 0 181.239 0.950 40 0 ACABRN CCC[NH2+]C1CC(C(=O)[O-])C1 74942216 343575363 /nfs/dbraw/zinc/57/53/63/343575363.db2.gz RNFKXTRZRIAKPQ-UHFFFAOYSA-N 0 0 157.213 0.849 40 0 ACABRN COC(=O)CC(=O)[C@@H]1CCCOC1 75086363 343575456 /nfs/dbraw/zinc/57/54/56/343575456.db2.gz QXCDVSJBZQWUQF-SSDOTTSWSA-N 0 0 186.207 0.545 40 0 ACABRN Cc1[nH]ccc1S(C)(=O)=O 75483801 343576628 /nfs/dbraw/zinc/57/66/28/343576628.db2.gz FKBKTMPPWWCGMC-UHFFFAOYSA-N 0 0 159.210 0.727 40 0 ACABRN C[C@]1(C(=O)[O-])CCC[C@@H]1[NH3+] 75528984 343577025 /nfs/dbraw/zinc/57/70/25/343577025.db2.gz XAKRNSMEFCXCML-FSPLSTOPSA-N 0 0 143.186 0.589 40 0 in-vitro ACABRN Cc1cc(Cl)nnc1NN 75543919 343577279 /nfs/dbraw/zinc/57/72/79/343577279.db2.gz DERJLPZSASYBIX-UHFFFAOYSA-N 0 0 158.592 0.724 40 0 ACABRN C[C@]1(C(=O)[O-])CCC[C@H]1[NH3+] 75528987 343577392 /nfs/dbraw/zinc/57/73/92/343577392.db2.gz XAKRNSMEFCXCML-VDTYLAMSSA-N 0 0 143.186 0.589 40 0 in-vitro ACABRN CNC(=O)c1ncccc1F 75852501 343578735 /nfs/dbraw/zinc/57/87/35/343578735.db2.gz NQOYIBPRYRLYIJ-UHFFFAOYSA-N 0 0 154.144 0.580 40 0 ACABRN CC(C)n1nccc1C(N)=O 75847563 343578988 /nfs/dbraw/zinc/57/89/88/343578988.db2.gz TZUNMYNSGZKAHU-UHFFFAOYSA-N 0 0 153.185 0.563 40 0 ACABRN Cc1cc(NN)n2nc(C)nc2n1 76500184 343579283 /nfs/dbraw/zinc/57/92/83/343579283.db2.gz RURZIBOSUYCRCX-UHFFFAOYSA-N 0 0 178.199 0.027 40 0 ACABRN CN(C)c1ccnc(C=O)c1 76578011 343579289 /nfs/dbraw/zinc/57/92/89/343579289.db2.gz NPBXBYZPUPHVCV-UHFFFAOYSA-N 0 0 150.181 0.960 40 0 ACABRN CC(C)[C@H]1COCC1=O 76572109 343579307 /nfs/dbraw/zinc/57/93/07/343579307.db2.gz KXHQTYQBODMDRE-ZCFIWIBFSA-N 0 0 128.171 0.858 40 0 ACABRN CC(C)[C@@H]1COCC1=O 76572104 343579636 /nfs/dbraw/zinc/57/96/36/343579636.db2.gz KXHQTYQBODMDRE-LURJTMIESA-N 0 0 128.171 0.858 40 0 ACABRN Cc1ncc(C(N)=O)c(Cl)n1 77015995 343580217 /nfs/dbraw/zinc/58/02/17/343580217.db2.gz YAIVCESDACWJCS-UHFFFAOYSA-N 0 0 171.587 0.537 40 0 ACABRN C[C@H](O)c1ncc(F)cn1 77028411 343580844 /nfs/dbraw/zinc/58/08/44/343580844.db2.gz QYBNANBJFUDNAI-BYPYZUCNSA-N 0 0 142.133 0.669 40 0 ACABRN CNC(=O)c1cncc(N)c1 77260621 343580663 /nfs/dbraw/zinc/58/06/63/343580663.db2.gz CSAYTNKUIPQFJF-UHFFFAOYSA-N 0 0 151.169 0.023 40 0 ACABRN O=C1NCC[C@@H]2C=CC=C[C@@H]12 77869075 343581033 /nfs/dbraw/zinc/58/10/33/343581033.db2.gz LKFYWEGWCBDTTB-JGVFFNPUSA-N 0 0 149.193 0.865 40 0 ACABRN O=C1NCC[C@H]2C=CC=C[C@@H]12 77869070 343581035 /nfs/dbraw/zinc/58/10/35/343581035.db2.gz LKFYWEGWCBDTTB-HTQZYQBOSA-N 0 0 149.193 0.865 40 0 ACABRN O=C1NCC[C@H]2C=CC=C[C@H]12 77869065 343581159 /nfs/dbraw/zinc/58/11/59/343581159.db2.gz LKFYWEGWCBDTTB-SFYZADRCSA-N 0 0 149.193 0.865 40 0 ACABRN O=C1NCC[C@@H]2C=CC=C[C@H]12 77869071 343581264 /nfs/dbraw/zinc/58/12/64/343581264.db2.gz LKFYWEGWCBDTTB-YUMQZZPRSA-N 0 0 149.193 0.865 40 0 ACABRN OCCC12C3C4C5C3C1C5C42 78446646 343583084 /nfs/dbraw/zinc/58/30/84/343583084.db2.gz FLDYZCGXVRDVFY-UHFFFAOYSA-N 0 0 148.205 0.737 40 0 ACABRN CCc1[nH]nc(N)c1N 79274836 343586766 /nfs/dbraw/zinc/58/67/66/343586766.db2.gz YCTNKZSHYVIRKI-UHFFFAOYSA-N 0 0 126.163 0.137 40 0 ACABRN C[N@@H+]1CCC[C@H](COCC(=O)[O-])C1 79390293 343586928 /nfs/dbraw/zinc/58/69/28/343586928.db2.gz RPBCDDBMYXAZHE-QMMMGPOBSA-N 0 0 187.239 0.429 40 0 ACABRN CN(CCO)Cc1cncs1 79421996 343588259 /nfs/dbraw/zinc/58/82/59/343588259.db2.gz UDFXSPVDWHWVGL-UHFFFAOYSA-N 0 0 172.253 0.567 40 0 ACABRN CN(C1CC1)[C@H]1CC[N@H+](CC(=O)[O-])C1 79419766 343588363 /nfs/dbraw/zinc/58/83/63/343588363.db2.gz RCKDDMWNMDGCNU-VIFPVBQESA-N 0 0 198.266 0.240 40 0 ACABRN CN(C1CC1)[C@@H]1CC[N@H+](CC(=O)[O-])C1 79419763 343588651 /nfs/dbraw/zinc/58/86/51/343588651.db2.gz RCKDDMWNMDGCNU-SECBINFHSA-N 0 0 198.266 0.240 40 0 ACABRN CNCC(=O)c1nccs1 79438300 343589074 /nfs/dbraw/zinc/58/90/74/343589074.db2.gz ZYCXXPCPWAHMHE-UHFFFAOYSA-N 0 0 156.210 0.545 40 0 ACABRN Cn1cc2[nH]cccc-2c1=O 80443283 343592097 /nfs/dbraw/zinc/59/20/97/343592097.db2.gz FOCYSKCIZCQTSR-UHFFFAOYSA-N 0 0 148.165 0.667 40 0 in-vitro ACABRN CC1=NN2C(=O)CC(=O)C[C@H]2C1 81217830 343592824 /nfs/dbraw/zinc/59/28/24/343592824.db2.gz UBPMCZAAGWFKCW-ZCFIWIBFSA-N 0 0 166.180 0.326 40 0 ACABRN CCc1nc(C(=O)OC)c(N)o1 81217773 343592829 /nfs/dbraw/zinc/59/28/29/343592829.db2.gz JXSKELWETJRTHK-UHFFFAOYSA-N 0 0 170.168 0.606 40 0 ACABRN CC1=NN2C(=O)CC(=O)C[C@@H]2C1 81217829 343593198 /nfs/dbraw/zinc/59/31/98/343593198.db2.gz UBPMCZAAGWFKCW-LURJTMIESA-N 0 0 166.180 0.326 40 0 ACABRN O[C@@H]1COCC1(F)F 81914671 343594418 /nfs/dbraw/zinc/59/44/18/343594418.db2.gz PVWAPSUNVVAGKE-GSVOUGTGSA-N 0 0 124.086 0.013 40 0 ACABRN OCC(CF)(CF)CF 81957167 343594602 /nfs/dbraw/zinc/59/46/02/343594602.db2.gz BIHOEWPVHXJXQM-UHFFFAOYSA-N 0 0 142.120 0.874 40 0 ACABRN Cc1nc2ccncc2c(=O)[nH]1 82048539 343594967 /nfs/dbraw/zinc/59/49/67/343594967.db2.gz QFIRLJWKTODOBH-UHFFFAOYSA-N 0 0 161.164 0.627 40 0 ACABRN COC(=O)C[C@H](O)C(C)C 82028071 343595140 /nfs/dbraw/zinc/59/51/40/343595140.db2.gz HIUDWDUEXPJHRR-LURJTMIESA-N 0 0 146.186 0.566 40 0 in-vitro ACABRN CC(=O)[C@H]1CCNC(=O)C1 82103085 343595558 /nfs/dbraw/zinc/59/55/58/343595558.db2.gz UTCHFKZCDUFRSE-LURJTMIESA-N 0 0 141.170 0.102 40 0 ACABRN CC(=O)[C@@H]1CCNC(=O)C1 82103084 343595654 /nfs/dbraw/zinc/59/56/54/343595654.db2.gz UTCHFKZCDUFRSE-ZCFIWIBFSA-N 0 0 141.170 0.102 40 0 ACABRN Cc1nnc2c(N)cc(Cl)nn12 82164226 343596019 /nfs/dbraw/zinc/59/60/19/343596019.db2.gz DPQWAJPMHCHEBY-UHFFFAOYSA-N 0 0 183.602 0.668 40 0 ACABRN O=C(c1csnn1)N1CCCC1 82238095 343596375 /nfs/dbraw/zinc/59/63/75/343596375.db2.gz DOVMGHUEYWDLLA-UHFFFAOYSA-N 0 0 183.236 0.774 40 0 ACABRN Cn1cncc1C(=O)N1CCCC1 82300711 343598438 /nfs/dbraw/zinc/59/84/38/343598438.db2.gz MCKZGHUBHKULKE-UHFFFAOYSA-N 0 0 179.223 0.656 40 0 ACABRN CN1CCN(C(=O)c2cnco2)CC1 82303363 343598522 /nfs/dbraw/zinc/59/85/22/343598522.db2.gz JUKPDNVOJLCJBM-UHFFFAOYSA-N 0 0 195.222 0.062 40 0 ACABRN CCn1nc(C)cc1C(=O)N(C)OC 82367165 343598890 /nfs/dbraw/zinc/59/88/90/343598890.db2.gz XSYREBSOCHJLTF-UHFFFAOYSA-N 0 0 197.238 0.845 40 0 ACABRN C[N@@H+]1CC[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 82406713 343601944 /nfs/dbraw/zinc/60/19/44/343601944.db2.gz MRZXXVOLZJSEDN-RRKCRQDMSA-N 0 0 155.197 0.269 40 0 ACABRN Nc1cn(-c2ccccn2)nn1 82405108 343601985 /nfs/dbraw/zinc/60/19/85/343601985.db2.gz UUXJTMWODCWTIY-UHFFFAOYSA-N 0 0 161.168 0.245 40 0 ACABRN CCn1cccc(C=O)c1=O 82408229 343602350 /nfs/dbraw/zinc/60/23/50/343602350.db2.gz WCLPHFRFJZGBKH-UHFFFAOYSA-N 0 0 151.165 0.681 40 0 ACABRN Cc1ccc2c(c1)NC(=O)[C@H]2N 82587577 343607009 /nfs/dbraw/zinc/60/70/09/343607009.db2.gz NDNSBBUGJCECSF-QMMMGPOBSA-N 0 0 162.192 0.947 40 0 ACABRN Cc1nnc(C2(N)CC2)o1 82837436 343613358 /nfs/dbraw/zinc/61/33/58/343613358.db2.gz ZUYGPMBABDHNGB-UHFFFAOYSA-N 0 0 139.158 0.326 40 0 ACABRN Cc1nccc(CNO)n1 82837411 343613470 /nfs/dbraw/zinc/61/34/70/343613470.db2.gz INHTYHTYGYJPOW-UHFFFAOYSA-N 0 0 139.158 0.264 40 0 ACABRN Cc1ncsc1[C@H]([NH3+])CC(=O)[O-] 82878918 343615032 /nfs/dbraw/zinc/61/50/32/343615032.db2.gz DEXQLZAOQLYUII-RXMQYKEDSA-N 0 0 186.236 0.926 40 0 ACABRN Cc1nc(C2CC2)[nH]c(=O)c1CCO 82923327 343615214 /nfs/dbraw/zinc/61/52/14/343615214.db2.gz DABGACIZCBEGKS-UHFFFAOYSA-N 0 0 194.234 0.491 40 0 ACABRN Cc1ncsc1[C@@H]([NH3+])CC(=O)[O-] 82878922 343615300 /nfs/dbraw/zinc/61/53/00/343615300.db2.gz DEXQLZAOQLYUII-YFKPBYRVSA-N 0 0 186.236 0.926 40 0 ACABRN CC[C@]([NH3+])(C(=O)[O-])C1CC1 83057731 343616910 /nfs/dbraw/zinc/61/69/10/343616910.db2.gz WQMWQPSZTDYVNB-SSDOTTSWSA-N 0 0 143.186 0.589 40 0 ACABRN C[C@]1(C(F)(F)F)C[NH2+]C[C@H]1C(=O)[O-] 83294602 343618145 /nfs/dbraw/zinc/61/81/45/343618145.db2.gz AKAMISPZMDFNEG-NJGYIYPDSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@@]1(C(=O)[O-])C[NH2+]C[C@@H]1C(F)(F)F 83294597 343618259 /nfs/dbraw/zinc/61/82/59/343618259.db2.gz NAGICEHQYRMULB-UJURSFKZSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@]1(C(=O)[O-])C[NH2+]C[C@@H]1C(F)(F)F 83294596 343618318 /nfs/dbraw/zinc/61/83/18/343618318.db2.gz NAGICEHQYRMULB-NJGYIYPDSA-N 0 0 197.156 0.859 40 0 ACABRN CN1CC[C@H]([N@H+](CC(=O)[O-])C2CC2)C1 83318599 343618579 /nfs/dbraw/zinc/61/85/79/343618579.db2.gz KLQOUAQSIFUAKE-VIFPVBQESA-N 0 0 198.266 0.240 40 0 ACABRN C[C@@]1(C(F)(F)F)C[NH2+]C[C@H]1C(=O)[O-] 83294604 343618461 /nfs/dbraw/zinc/61/84/61/343618461.db2.gz AKAMISPZMDFNEG-UJURSFKZSA-N 0 0 197.156 0.859 40 0 ACABRN CN1CCC[C@@H]1C[N@H+](C)CC(=O)[O-] 83318506 343618682 /nfs/dbraw/zinc/61/86/82/343618682.db2.gz CQVQVVGFUXXQDT-MRVPVSSYSA-N 0 0 186.255 0.097 40 0 ACABRN C[N@@H+]1CC[C@@H](COCC(=O)[O-])C1 83318331 343618774 /nfs/dbraw/zinc/61/87/74/343618774.db2.gz HUQIWINFUYRJEN-SSDOTTSWSA-N 0 0 173.212 0.039 40 0 ACABRN C[N@@H+]1CC[C@H](COCC(=O)[O-])C1 83318326 343618815 /nfs/dbraw/zinc/61/88/15/343618815.db2.gz HUQIWINFUYRJEN-ZETCQYMHSA-N 0 0 173.212 0.039 40 0 ACABRN CN1CCC[C@H]1C[N@H+](C)CC(=O)[O-] 83318509 343618827 /nfs/dbraw/zinc/61/88/27/343618827.db2.gz CQVQVVGFUXXQDT-QMMMGPOBSA-N 0 0 186.255 0.097 40 0 ACABRN CN1CC[C@@H]([N@H+](CC(=O)[O-])C2CC2)C1 83318601 343618880 /nfs/dbraw/zinc/61/88/80/343618880.db2.gz KLQOUAQSIFUAKE-SECBINFHSA-N 0 0 198.266 0.240 40 0 ACABRN C[C@H]1C[NH2+]C[C@@]1(C(=O)[O-])C(F)(F)F 83332798 343618917 /nfs/dbraw/zinc/61/89/17/343618917.db2.gz IQNGTZBOOIJWQE-UJURSFKZSA-N 0 0 197.156 0.859 40 0 ACABRN Cc1nnc(N2CC[C@@H](O)C2)s1 83584991 343621348 /nfs/dbraw/zinc/62/13/48/343621348.db2.gz FUSZNKVHPKBUKB-ZCFIWIBFSA-N 0 0 185.252 0.418 40 0 ACABRN Cc1nnc(N2CC[C@H](O)C2)s1 83584989 343621624 /nfs/dbraw/zinc/62/16/24/343621624.db2.gz FUSZNKVHPKBUKB-LURJTMIESA-N 0 0 185.252 0.418 40 0 ACABRN CCC[C@H]1CNC(=O)NC1=O 83603136 343621812 /nfs/dbraw/zinc/62/18/12/343621812.db2.gz UEBGVWSWGQQLDN-YFKPBYRVSA-N 0 0 156.185 0.242 40 0 ACABRN Cc1nsc(N2CC[C@@H](O)C2)n1 83649345 343623094 /nfs/dbraw/zinc/62/30/94/343623094.db2.gz PQKZKUDAKKZSBG-ZCFIWIBFSA-N 0 0 185.252 0.418 40 0 ACABRN Cc1nsc(N2CC[C@H](O)C2)n1 83649343 343623149 /nfs/dbraw/zinc/62/31/49/343623149.db2.gz PQKZKUDAKKZSBG-LURJTMIESA-N 0 0 185.252 0.418 40 0 ACABRN C[C@H](O)c1cnn(C)c1N 83747195 343624102 /nfs/dbraw/zinc/62/41/02/343624102.db2.gz XSNAGDHOYBICRO-BYPYZUCNSA-N 0 0 141.174 0.056 40 0 ACABRN OCc1cn(CC2CCC2)nn1 83841949 343625616 /nfs/dbraw/zinc/62/56/16/343625616.db2.gz YQMAMLYEAMYURF-UHFFFAOYSA-N 0 0 167.212 0.571 40 0 ACABRN CC(C)[C@@H]1COC(N)=N1 83964718 343628797 /nfs/dbraw/zinc/62/87/97/343628797.db2.gz RKTWYSWYCPYDJG-YFKPBYRVSA-N 0 0 128.175 0.356 40 0 ACABRN CC(C)[C@H]1COC(N)=N1 83964719 343628871 /nfs/dbraw/zinc/62/88/71/343628871.db2.gz RKTWYSWYCPYDJG-RXMQYKEDSA-N 0 0 128.175 0.356 40 0 ACABRN CC[C@H](C)[C@H]1COC(N)=N1 83964459 343629019 /nfs/dbraw/zinc/62/90/19/343629019.db2.gz VCTXFDDKPQYWRY-NTSWFWBYSA-N 0 0 142.202 0.746 40 0 ACABRN CC[C@H](C)[C@@H]1COC(N)=N1 83964455 343629032 /nfs/dbraw/zinc/62/90/32/343629032.db2.gz VCTXFDDKPQYWRY-WDSKDSINSA-N 0 0 142.202 0.746 40 0 ACABRN [NH3+][C@]1(C(=O)[O-])CC12CCCC2 84238896 343633116 /nfs/dbraw/zinc/63/31/16/343633116.db2.gz AGMLJNONHUPFPA-QMMMGPOBSA-N 0 0 155.197 0.733 40 0 ACABRN CC1(C)C[NH2+]CC[C@H]1C(=O)[O-] 84237893 343633168 /nfs/dbraw/zinc/63/31/68/343633168.db2.gz QMWYVKHPUYWFFV-LURJTMIESA-N 0 0 157.213 0.707 40 0 ACABRN [NH3+][C@@]1(C(=O)[O-])CC12CCCC2 84238898 343633286 /nfs/dbraw/zinc/63/32/86/343633286.db2.gz AGMLJNONHUPFPA-MRVPVSSYSA-N 0 0 155.197 0.733 40 0 ACABRN CC1(C)C[NH2+]CC[C@@H]1C(=O)[O-] 84237892 343633313 /nfs/dbraw/zinc/63/33/13/343633313.db2.gz QMWYVKHPUYWFFV-ZCFIWIBFSA-N 0 0 157.213 0.707 40 0 ACABRN CN1CC[C@@H](O)[C@H](F)C1 84309089 343633565 /nfs/dbraw/zinc/63/35/65/343633565.db2.gz HYJMPMKNCACNOC-PHDIDXHHSA-N 0 0 133.166 0.021 40 0 ACABRN CN1CC[C@H](O)[C@H](F)C1 84309086 343633777 /nfs/dbraw/zinc/63/37/77/343633777.db2.gz HYJMPMKNCACNOC-RITPCOANSA-N 0 0 133.166 0.021 40 0 ACABRN Cc1ccc2c(N)ncnn12 84324366 343634170 /nfs/dbraw/zinc/63/41/70/343634170.db2.gz RYMNMBJLMIJKAL-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN CNC(=O)C1CCC(O)CC1 84427193 343636633 /nfs/dbraw/zinc/63/66/33/343636633.db2.gz NBTNRVGBZVIQFB-UHFFFAOYSA-N 0 0 157.213 0.284 40 0 ACABRN O=C(NC1CC1)C1CCC(O)CC1 84448052 343636916 /nfs/dbraw/zinc/63/69/16/343636916.db2.gz XLUMPCDWMUBZKE-UHFFFAOYSA-N 0 0 183.251 0.816 40 0 ACABRN CCNC(=O)C1CCC(O)CC1 84443194 343637019 /nfs/dbraw/zinc/63/70/19/343637019.db2.gz MXZHVKLDMUJSST-UHFFFAOYSA-N 0 0 171.240 0.674 40 0 ACABRN C[NH+](C)[C@@H](Cc1ccccn1)C(=O)[O-] 84454850 343637475 /nfs/dbraw/zinc/63/74/75/343637475.db2.gz VVMYUKOXYYEWJU-VIFPVBQESA-N 0 0 194.234 0.639 40 0 ACABRN CC(C)Cn1nnc2c1CCNC2 85004580 343638406 /nfs/dbraw/zinc/63/84/06/343638406.db2.gz WCAYLHUGDPCYIM-UHFFFAOYSA-N 0 0 180.255 0.580 40 0 ACABRN CCc1nn(C)c(N)c1N 85020759 343639062 /nfs/dbraw/zinc/63/90/62/343639062.db2.gz GTZSQVYCKMOUNO-UHFFFAOYSA-N 0 0 140.190 0.147 40 0 ACABRN OCc1cncn1C[C@H]1CCCO1 85200006 343641162 /nfs/dbraw/zinc/64/11/62/343641162.db2.gz NFWKYZBMCITZGR-SECBINFHSA-N 0 0 182.223 0.554 40 0 ACABRN OCc1cncn1Cc1cccnc1 85200108 343641211 /nfs/dbraw/zinc/64/12/11/343641211.db2.gz CBJCYICDXWFWHC-UHFFFAOYSA-N 0 0 189.218 0.819 40 0 ACABRN OCc1cncn1Cc1ccncc1 85200111 343641218 /nfs/dbraw/zinc/64/12/18/343641218.db2.gz VQQPXCCQXVNEAO-UHFFFAOYSA-N 0 0 189.218 0.819 40 0 ACABRN Cc1cn2cccc2c(=O)[nH]1 85224168 343641765 /nfs/dbraw/zinc/64/17/65/343641765.db2.gz UFPFDAGNGQBOAF-UHFFFAOYSA-N 0 0 148.165 0.936 40 0 ACABRN Cc1c2c(N)ncnc2nn1C 85391702 343642551 /nfs/dbraw/zinc/64/25/51/343642551.db2.gz UUOPZLQUCAEAQD-UHFFFAOYSA-N 0 0 163.184 0.254 40 0 ACABRN CN(C)C(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2 85385522 343642574 /nfs/dbraw/zinc/64/25/74/343642574.db2.gz LABKFAMZIOXOAP-GJMOJQLCSA-N 0 0 181.235 0.690 40 0 ACABRN CNC(=O)[C@@]12CC[C@@H](C[C@H]1O)C2(C)C 85385744 343642638 /nfs/dbraw/zinc/64/26/38/343642638.db2.gz CGAYPKCQMAMDCV-VAOFZXAKSA-N 0 0 197.278 0.920 40 0 ACABRN Cc1nc(N)c2nn(C)c(C)c2n1 85391689 343642647 /nfs/dbraw/zinc/64/26/47/343642647.db2.gz IGCQTCGNMDTRAT-UHFFFAOYSA-N 0 0 177.211 0.562 40 0 ACABRN COC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2 85386079 343642650 /nfs/dbraw/zinc/64/26/50/343642650.db2.gz QSRVENCBHBYUQC-ULAWRXDQSA-N 0 0 170.208 0.566 40 0 ACABRN CNC(=O)[C@]12CC[C@H](C[C@H]1O)C2(C)C 85385749 343642663 /nfs/dbraw/zinc/64/26/63/343642663.db2.gz CGAYPKCQMAMDCV-XLDPMVHQSA-N 0 0 197.278 0.920 40 0 ACABRN CNC(=O)[C@]12CC[C@H](C1)C(C)(C)[C@H]2O 85385563 343642664 /nfs/dbraw/zinc/64/26/64/343642664.db2.gz ZAAFBPZHGNHDTO-SOCHQFKDSA-N 0 0 197.278 0.920 40 0 ACABRN NC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 85385502 343642666 /nfs/dbraw/zinc/64/26/66/343642666.db2.gz BTLCXFLVMVTXNO-JKUQZMGJSA-N 0 0 153.181 0.087 40 0 ACABRN NC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 85385506 343642672 /nfs/dbraw/zinc/64/26/72/343642672.db2.gz BTLCXFLVMVTXNO-KVQBGUIXSA-N 0 0 153.181 0.087 40 0 ACABRN COC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H](O)C2 85386083 343642681 /nfs/dbraw/zinc/64/26/81/343642681.db2.gz QSRVENCBHBYUQC-VGRMVHKJSA-N 0 0 170.208 0.566 40 0 ACABRN CN(C)C(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2 85385531 343642710 /nfs/dbraw/zinc/64/27/10/343642710.db2.gz LABKFAMZIOXOAP-CSMHCCOUSA-N 0 0 181.235 0.690 40 0 ACABRN CNC(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2 85385514 343642763 /nfs/dbraw/zinc/64/27/63/343642763.db2.gz WHQJQNXRFYMTCY-VQVTYTSYSA-N 0 0 167.208 0.348 40 0 ACABRN CNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O 85385570 343642766 /nfs/dbraw/zinc/64/27/66/343642766.db2.gz ZAAFBPZHGNHDTO-RNSXUZJQSA-N 0 0 197.278 0.920 40 0 ACABRN CC1CC(CO)(CO)C1 85394018 343643045 /nfs/dbraw/zinc/64/30/45/343643045.db2.gz GOMKXPJYFNBYKD-UHFFFAOYSA-N 0 0 130.187 0.387 40 0 ACABRN CC[C@H](CCOC)CNN 85396700 343643128 /nfs/dbraw/zinc/64/31/28/343643128.db2.gz GOJMMKZENLMFPY-SSDOTTSWSA-N 0 0 146.234 0.512 40 0 ACABRN CCc1ncc(CCOC)c(=O)[nH]1 85396525 343643147 /nfs/dbraw/zinc/64/31/47/343643147.db2.gz TXTRJBMVDLYUCH-UHFFFAOYSA-N 0 0 182.223 0.521 40 0 ACABRN CC[C@@H](CCOC)CNN 85396698 343643226 /nfs/dbraw/zinc/64/32/26/343643226.db2.gz GOJMMKZENLMFPY-ZETCQYMHSA-N 0 0 146.234 0.512 40 0 ACABRN CCc1nc(N)c2nn(C)c(C)c2n1 85394504 343643248 /nfs/dbraw/zinc/64/32/48/343643248.db2.gz SHTXNVXBOTULDN-UHFFFAOYSA-N 0 0 191.238 0.816 40 0 ACABRN CC1CC(CNC(N)=S)C1 85392701 343643255 /nfs/dbraw/zinc/64/32/55/343643255.db2.gz DBOPMIPQANLKMX-UHFFFAOYSA-N 0 0 158.270 0.866 40 0 ACABRN Cc1cnc(CC(N)=O)s1 85397219 343643597 /nfs/dbraw/zinc/64/35/97/343643597.db2.gz XSESOSFLKLLMCC-UHFFFAOYSA-N 0 0 156.210 0.479 40 0 ACABRN CC1CC(NC(N)=O)C1 85396714 343643612 /nfs/dbraw/zinc/64/36/12/343643612.db2.gz MTHBBGHSRCCWKX-UHFFFAOYSA-N 0 0 128.175 0.453 40 0 ACABRN C[C@H]1CCCN(c2n[nH]c(N)n2)C1 85420032 343644096 /nfs/dbraw/zinc/64/40/96/343644096.db2.gz KRUYOERZFOEKQI-LURJTMIESA-N 0 0 181.243 0.623 40 0 ACABRN CN(C)C(=O)c1cnn2c1OCCC2 85555285 343645211 /nfs/dbraw/zinc/64/52/11/343645211.db2.gz ULBUASDTRNVFPH-UHFFFAOYSA-N 0 0 195.222 0.367 40 0 ACABRN C[C@H]1CC[C@]1(C[NH3+])C(=O)[O-] 85630387 343645731 /nfs/dbraw/zinc/64/57/31/343645731.db2.gz BVWWIXJRVLPJEU-CAHLUQPWSA-N 0 0 143.186 0.446 40 0 in-vitro ACABRN CN1CCC(=O)Nc2cccnc21 86160210 343649828 /nfs/dbraw/zinc/64/98/28/343649828.db2.gz DPBAJOLREIJDLC-UHFFFAOYSA-N 0 0 177.207 0.860 40 0 ACABRN CC(C)(O)CCn1cc(N)cn1 86236355 343650618 /nfs/dbraw/zinc/65/06/18/343650618.db2.gz IMKDLFQVXDQAKA-UHFFFAOYSA-N 0 0 169.228 0.626 40 0 ACABRN CC(C)Oc1ncncc1N 86926621 343657307 /nfs/dbraw/zinc/65/73/07/343657307.db2.gz WRHKEYQYLWYHBL-UHFFFAOYSA-N 0 0 153.185 0.846 40 0 ACABRN Cc1ncccc1-c1nc(N)n[nH]1 87121576 343657825 /nfs/dbraw/zinc/65/78/25/343657825.db2.gz RXLTWECVELCLFF-UHFFFAOYSA-N 0 0 175.195 0.757 40 0 ACABRN Cc1cc(F)cc(=O)[nH]1 87493239 343661748 /nfs/dbraw/zinc/66/17/48/343661748.db2.gz CBKWGGPVIYDPHC-UHFFFAOYSA-N 0 0 127.118 0.822 40 0 ACABRN Cc1cc(F)[nH]c(=O)c1 87493238 343661862 /nfs/dbraw/zinc/66/18/62/343661862.db2.gz NBLRECVLXJWMQA-UHFFFAOYSA-N 0 0 127.118 0.822 40 0 ACABRN CCn1c(N)ccc1C(=O)OC 88189939 343668955 /nfs/dbraw/zinc/66/89/55/343668955.db2.gz KDQFBIVDSUJEMW-UHFFFAOYSA-N 0 0 168.196 0.877 40 0 in-vitro ACABRN Cn1nc(N)cc1C(=O)OC(C)(C)C 88190075 343669054 /nfs/dbraw/zinc/66/90/54/343669054.db2.gz JWYDUBDJABVOAE-UHFFFAOYSA-N 0 0 197.238 0.958 40 0 ACABRN CC(C)c1nc(-c2nonc2N)no1 89263560 343674456 /nfs/dbraw/zinc/67/44/56/343674456.db2.gz GIUXMUOWTHEKDC-UHFFFAOYSA-N 0 0 195.182 0.825 40 0 ACABRN Cc1cccc(-n2nc(C)c(N)n2)n1 89262613 343674512 /nfs/dbraw/zinc/67/45/12/343674512.db2.gz ZRSCQWDRWNKWAL-UHFFFAOYSA-N 0 0 189.222 0.861 40 0 ACABRN Cc1nn(-c2ccccn2)nc1N 89262599 343674552 /nfs/dbraw/zinc/67/45/52/343674552.db2.gz QNDHGZOLTBHPSQ-UHFFFAOYSA-N 0 0 175.195 0.553 40 0 ACABRN Cc1c2[nH]cc(O)cc-2c(=O)n1C 91305559 343677361 /nfs/dbraw/zinc/67/73/61/343677361.db2.gz XRCSACKTFYXDGY-YFKPBYRVSA-N 0 0 178.191 0.934 40 0 ACABRN Cc1cc2[nH]c(=O)[nH]c(=O)c2s1 91306019 343677374 /nfs/dbraw/zinc/67/73/74/343677374.db2.gz PIZHAUJWNOWGDX-UHFFFAOYSA-N 0 0 182.204 0.586 40 0 ACABRN CCc1ncc(C(O)=S)c(N)n1 91365976 343677950 /nfs/dbraw/zinc/67/79/50/343677950.db2.gz YVGSQQJHDABELZ-UHFFFAOYSA-N 0 0 183.236 0.855 40 0 ACABRN Cn1cc(C(=O)N2CCCCC2)nn1 92021323 343678640 /nfs/dbraw/zinc/67/86/40/343678640.db2.gz MUVXAMPBFOMACX-UHFFFAOYSA-N 0 0 194.238 0.441 40 0 ACABRN NC1=CC=C2OCOC[C@@H]2C1 95080306 343679481 /nfs/dbraw/zinc/67/94/81/343679481.db2.gz XKPQEUUUBKGPCX-LURJTMIESA-N 0 0 153.181 0.737 40 0 ACABRN CN[C@@H]1CC(Br)=NO1 95079912 343679573 /nfs/dbraw/zinc/67/95/73/343679573.db2.gz NSCZZOOSEYHLQE-BYPYZUCNSA-N 0 0 179.017 0.661 40 0 ACABRN NC1=CC=C2OCOC[C@H]2C1 95080305 343679581 /nfs/dbraw/zinc/67/95/81/343679581.db2.gz XKPQEUUUBKGPCX-ZCFIWIBFSA-N 0 0 153.181 0.737 40 0 ACABRN CN[C@H]1CC(Br)=NO1 95079913 343679625 /nfs/dbraw/zinc/67/96/25/343679625.db2.gz NSCZZOOSEYHLQE-SCSAIBSYSA-N 0 0 179.017 0.661 40 0 ACABRN Cc1cc(N)nn1CCF 95093814 343680522 /nfs/dbraw/zinc/68/05/22/343680522.db2.gz HEUWLTRHQYCDCB-UHFFFAOYSA-N 0 0 143.165 0.743 40 0 ACABRN Cc1cc(CO)nn1CCF 95093820 343681094 /nfs/dbraw/zinc/68/10/94/343681094.db2.gz YMRVBSYEGUYWPG-UHFFFAOYSA-N 0 0 158.176 0.653 40 0 ACABRN CC(C)OCc1cc(=O)[nH]c(CO)n1 95093988 343681144 /nfs/dbraw/zinc/68/11/44/343681144.db2.gz SUYXWBYYQROWCV-UHFFFAOYSA-N 0 0 198.222 0.187 40 0 ACABRN Cc1nn(CCF)cc1C=O 95093827 343681158 /nfs/dbraw/zinc/68/11/58/343681158.db2.gz KGIKDQYRTJFDFX-UHFFFAOYSA-N 0 0 156.160 0.974 40 0 ACABRN Cc1cccc(C=O)c1OCC(N)=O 95095119 343681377 /nfs/dbraw/zinc/68/13/77/343681377.db2.gz GCMDDARRZLSCDK-UHFFFAOYSA-N 0 0 193.202 0.672 40 0 ACABRN CCCCn1cnc(C(N)=O)c1 95094088 343681381 /nfs/dbraw/zinc/68/13/81/343681381.db2.gz ZUNFSRNEHMXIPN-UHFFFAOYSA-N 0 0 167.212 0.782 40 0 ACABRN CC1CC(c2cc(=O)[nH]c(CO)n2)C1 95093979 343681424 /nfs/dbraw/zinc/68/14/24/343681424.db2.gz STGZXSFNJGWRRB-UHFFFAOYSA-N 0 0 194.234 0.776 40 0 ACABRN Cc1cccc(CO)c1OCC(N)=O 95095179 343681461 /nfs/dbraw/zinc/68/14/61/343681461.db2.gz ZRBBIEAIWGLSAK-UHFFFAOYSA-N 0 0 195.218 0.351 40 0 ACABRN NC1(c2nncs2)CC1 95094248 343681470 /nfs/dbraw/zinc/68/14/70/343681470.db2.gz MIIKWFPOSKHANC-UHFFFAOYSA-N 0 0 141.199 0.486 40 0 ACABRN CCn1c(=O)c(=O)[nH]c2ncccc21 95097717 343681742 /nfs/dbraw/zinc/68/17/42/343681742.db2.gz BIFUWQFAJIWKPB-UHFFFAOYSA-N 0 0 191.190 0.105 40 0 ACABRN Cc1cnc(OC2COC2)c(N)c1 95098368 343681745 /nfs/dbraw/zinc/68/17/45/343681745.db2.gz VCSYESRKHAVDBQ-UHFFFAOYSA-N 0 0 180.207 0.750 40 0 ACABRN CC[C@H](C)C(=O)NC[C@@H]1CO1 95097082 343681788 /nfs/dbraw/zinc/68/17/88/343681788.db2.gz CQGKVQWHMFAJRA-NKWVEPMBSA-N 0 0 157.213 0.548 40 0 ACABRN CCn1ncc2c(c1=O)CCCN2 95098001 343681794 /nfs/dbraw/zinc/68/17/94/343681794.db2.gz WQBVDPYQCORCSJ-UHFFFAOYSA-N 0 0 179.223 0.621 40 0 ACABRN CC1(COc2ncncc2N)COC1 95097780 343681867 /nfs/dbraw/zinc/68/18/67/343681867.db2.gz DFHBPMOSWFVJND-UHFFFAOYSA-N 0 0 195.222 0.474 40 0 ACABRN CCCCS(=O)(=O)NC[C@@H]1CO1 95097009 343681883 /nfs/dbraw/zinc/68/18/83/343681883.db2.gz KRUPDYOPUIYEED-SSDOTTSWSA-N 0 0 193.268 0.105 40 0 ACABRN CC[C@H](C)C(=O)NC[C@H]1CO1 95097084 343681900 /nfs/dbraw/zinc/68/19/00/343681900.db2.gz CQGKVQWHMFAJRA-BQBZGAKWSA-N 0 0 157.213 0.548 40 0 ACABRN Cc1nn(C)c(F)c1C=O 95098472 343681945 /nfs/dbraw/zinc/68/19/45/343681945.db2.gz ZIBYBDIMFRIMQY-UHFFFAOYSA-N 0 0 142.133 0.680 40 0 ACABRN CN(C)c1ccc2nccn2n1 95098259 343681982 /nfs/dbraw/zinc/68/19/82/343681982.db2.gz MSBKHGWSBUOVDG-UHFFFAOYSA-N 0 0 162.196 0.795 40 0 ACABRN CCC(CC)C(=O)NC[C@H]1CO1 95097068 343682020 /nfs/dbraw/zinc/68/20/20/343682020.db2.gz PIISSCVQLIFUAZ-QMMMGPOBSA-N 0 0 171.240 0.938 40 0 ACABRN CNC(=O)c1ccncc1N 95096492 343682023 /nfs/dbraw/zinc/68/20/23/343682023.db2.gz RPBHWWDDKIEIFA-UHFFFAOYSA-N 0 0 151.169 0.023 40 0 ACABRN Cc1c(C=O)cnn1CCF 95098663 343682288 /nfs/dbraw/zinc/68/22/88/343682288.db2.gz WEKWTKGMOZXALP-UHFFFAOYSA-N 0 0 156.160 0.974 40 0 ACABRN Cc1cc(C=O)n(CCF)n1 95098656 343682291 /nfs/dbraw/zinc/68/22/91/343682291.db2.gz GTEDIHSWLNJNOG-UHFFFAOYSA-N 0 0 156.160 0.974 40 0 ACABRN Cc1cnn(CCF)c1C=O 95098583 343682616 /nfs/dbraw/zinc/68/26/16/343682616.db2.gz LPIXGNBKNDBYSP-UHFFFAOYSA-N 0 0 156.160 0.974 40 0 ACABRN CCn1ncc(C=O)c1F 95098473 343682631 /nfs/dbraw/zinc/68/26/31/343682631.db2.gz QFEBFLDYSBLNLY-UHFFFAOYSA-N 0 0 142.133 0.855 40 0 ACABRN CCOC(=O)C1(C)CC(O)C1 95742836 343687016 /nfs/dbraw/zinc/68/70/16/343687016.db2.gz QBOGWOWEVMVLTQ-UHFFFAOYSA-N 0 0 158.197 0.711 40 0 ACABRN Cc1ccn2c(C=O)cnc2n1 95756304 343687462 /nfs/dbraw/zinc/68/74/62/343687462.db2.gz JKOQIUYOPMDEND-UHFFFAOYSA-N 0 0 161.164 0.850 40 0 in-vitro ACABRN Cc1cc[nH]c(=O)c1C=O 95762033 343687601 /nfs/dbraw/zinc/68/76/01/343687601.db2.gz PZFVLLNNCXGQRE-UHFFFAOYSA-N 0 0 137.138 0.496 40 0 ACABRN CN(C)c1ccc(C=O)c(N)n1 95764073 343687806 /nfs/dbraw/zinc/68/78/06/343687806.db2.gz XTUVHSMGTQWALI-UHFFFAOYSA-N 0 0 165.196 0.542 40 0 ACABRN CCCC[C@@H]1NC(=S)N(C)C1=O 95863063 343688552 /nfs/dbraw/zinc/68/85/52/343688552.db2.gz LOKAZAAHJOOIAP-LURJTMIESA-N 0 0 186.280 0.892 40 0 ACABRN CC(C)Nc1nn(C)cc1N 95836697 343688602 /nfs/dbraw/zinc/68/86/02/343688602.db2.gz CQPWTYALQRULAR-UHFFFAOYSA-N 0 0 154.217 0.823 40 0 ACABRN CC[C@H](C)[C@H]1NC(=S)N(C)C1=O 95863064 343688674 /nfs/dbraw/zinc/68/86/74/343688674.db2.gz NCDYGAJOFCDLOS-NTSWFWBYSA-N 0 0 186.280 0.748 40 0 ACABRN CC[C@H](C)[C@@H]1NC(=S)N(C)C1=O 95863066 343688743 /nfs/dbraw/zinc/68/87/43/343688743.db2.gz NCDYGAJOFCDLOS-WDSKDSINSA-N 0 0 186.280 0.748 40 0 ACABRN CCn1cc(N)c(NCCOC)n1 95836773 343688749 /nfs/dbraw/zinc/68/87/49/343688749.db2.gz UNBUEYQQZPDMOA-UHFFFAOYSA-N 0 0 184.243 0.544 40 0 ACABRN Cc1ccnc2c(N)cnn12 95922578 343690258 /nfs/dbraw/zinc/69/02/58/343690258.db2.gz OWWGXZCLEHSPKY-UHFFFAOYSA-N 0 0 148.169 0.620 40 0 ACABRN CCn1ncc(N)c1N 95924255 343690661 /nfs/dbraw/zinc/69/06/61/343690661.db2.gz AZRJNIGLRLARGF-UHFFFAOYSA-N 0 0 126.163 0.067 40 0 ACABRN Cc1[nH]nc2ncc(O)cc12 95935363 343691562 /nfs/dbraw/zinc/69/15/62/343691562.db2.gz XSTKKCVBWNYRFY-UHFFFAOYSA-N 0 0 149.153 0.972 40 0 ACABRN C[C@@]12C[C@@H](C(=O)[O-])[NH2+][C@@H]1CCCC2=O 95951556 343692041 /nfs/dbraw/zinc/69/20/41/343692041.db2.gz OVBXFGSTJULYNF-NYNCVSEMSA-N 0 0 197.234 0.561 40 0 ACABRN C[C@@]12C[C@H](C(=O)[O-])[NH2+][C@@H]1CCCC2=O 95951551 343692232 /nfs/dbraw/zinc/69/22/32/343692232.db2.gz OVBXFGSTJULYNF-BRDIYROLSA-N 0 0 197.234 0.561 40 0 ACABRN CC(C)[C@H](CC[NH3+])C(=O)[O-] 96029362 343692908 /nfs/dbraw/zinc/69/29/08/343692908.db2.gz APXBRLYSUBVYIT-LURJTMIESA-N 0 0 145.202 0.692 40 0 ACABRN CC(=O)N1C[C@H]2C[C@H](F)[C@@H](O)[C@H]2C1 96205727 343694907 /nfs/dbraw/zinc/69/49/07/343694907.db2.gz ZEBJBROMBCYTQC-XGEHTFHBSA-N 0 0 187.214 0.184 40 0 ACABRN C[C@H](Cc1ccc(O)cc1)NN 96125953 343694970 /nfs/dbraw/zinc/69/49/70/343694970.db2.gz HMOJXDBYJNHQPA-SSDOTTSWSA-N 0 0 166.224 0.787 40 0 ACABRN CNC(=O)[C@@H]1Cc2ccccc2CO1 96118914 343694987 /nfs/dbraw/zinc/69/49/87/343694987.db2.gz JHANVJCSBVGCOI-JTQLQIEISA-N 0 0 191.230 0.874 40 0 ACABRN CN1Cc2cccc(C=O)c2[C@H](O)C1 96171899 343695006 /nfs/dbraw/zinc/69/50/06/343695006.db2.gz JEWQYNORGZAEBQ-SNVBAGLBSA-N 0 0 191.230 0.978 40 0 ACABRN C[C@](F)(C(N)=O)c1ccccn1 96171636 343695020 /nfs/dbraw/zinc/69/50/20/343695020.db2.gz NPDBMGWWTAPWEY-MRVPVSSYSA-N 0 0 168.171 0.752 40 0 ACABRN CN1Cc2cccc(C=O)c2[C@@H](O)C1 96171900 343695058 /nfs/dbraw/zinc/69/50/58/343695058.db2.gz JEWQYNORGZAEBQ-JTQLQIEISA-N 0 0 191.230 0.978 40 0 ACABRN CNC(=O)c1cc(Cl)nc(C)n1 96182614 343695102 /nfs/dbraw/zinc/69/51/02/343695102.db2.gz WMAXAYTWSICGCR-UHFFFAOYSA-N 0 0 185.614 0.798 40 0 ACABRN Cc1cc2c(c(=O)n1C)C(=O)OC2 96252969 343695172 /nfs/dbraw/zinc/69/51/72/343695172.db2.gz NFUBEORLPLJRPC-UHFFFAOYSA-N 0 0 179.175 0.364 40 0 ACABRN CC1=NNC(=O)[C@]1(C)Cl 96300080 343695374 /nfs/dbraw/zinc/69/53/74/343695374.db2.gz WUNZPENTCVRFHU-RXMQYKEDSA-N 0 0 146.577 0.490 40 0 in-vitro ACABRN CC1=NNC(=O)[C@@]1(C)Cl 96300079 343695491 /nfs/dbraw/zinc/69/54/91/343695491.db2.gz WUNZPENTCVRFHU-YFKPBYRVSA-N 0 0 146.577 0.490 40 0 in-vitro ACABRN CNC1(C(=O)OC)CCC1 96299021 343695605 /nfs/dbraw/zinc/69/56/05/343695605.db2.gz ULKQCHTVPMPZBP-UHFFFAOYSA-N 0 0 143.186 0.302 40 0 ACABRN Cc1nc2c(c(=O)[nH]1)CCN2 96509739 343697073 /nfs/dbraw/zinc/69/70/73/343697073.db2.gz NRDKIAXPGDCZQJ-UHFFFAOYSA-N 0 0 151.169 0.046 40 0 ACABRN CCc1c(CO)nn(C)c1OC 96509314 343697167 /nfs/dbraw/zinc/69/71/67/343697167.db2.gz RDRBODYVEBNESB-UHFFFAOYSA-N 0 0 170.212 0.483 40 0 ACABRN CCCC(=O)OCCOCCO 96503359 343697314 /nfs/dbraw/zinc/69/73/14/343697314.db2.gz JUMZOXDRQCCFOR-UHFFFAOYSA-N 0 0 176.212 0.339 40 0 ACABRN CN1CCCNc2nccnc21 96509949 343697378 /nfs/dbraw/zinc/69/73/78/343697378.db2.gz LOOCUZVWGPYBMI-UHFFFAOYSA-N 0 0 164.212 0.728 40 0 ACABRN CC[C@H](C(C)=O)S(=O)(=O)CC 96518094 343697564 /nfs/dbraw/zinc/69/75/64/343697564.db2.gz OPHOPAXIOZQLDG-SSDOTTSWSA-N 0 0 178.253 0.789 40 0 ACABRN CCn1nccc1-c1nc(CN)no1 96511452 343697630 /nfs/dbraw/zinc/69/76/30/343697630.db2.gz HSBNCWKCWMIUGX-UHFFFAOYSA-N 0 0 193.210 0.412 40 0 ACABRN C[C@H](CC(N)=O)n1cccc1 96515830 343697634 /nfs/dbraw/zinc/69/76/34/343697634.db2.gz PTCZJABDOAWRHM-SSDOTTSWSA-N 0 0 152.197 0.925 40 0 ACABRN CC[C@H](C(C)=O)S(C)(=O)=O 96518056 343697641 /nfs/dbraw/zinc/69/76/41/343697641.db2.gz UHZSZUOVOHBLTL-ZCFIWIBFSA-N 0 0 164.226 0.399 40 0 ACABRN CC(C)Cn1nccc(N)c1=O 96517607 343697716 /nfs/dbraw/zinc/69/77/16/343697716.db2.gz KMKWUFDZGLJCFR-UHFFFAOYSA-N 0 0 167.212 0.482 40 0 ACABRN CCn1ccc(-c2nc(CN)no2)n1 96511442 343697798 /nfs/dbraw/zinc/69/77/98/343697798.db2.gz VGKZQTHSKFRQRL-UHFFFAOYSA-N 0 0 193.210 0.412 40 0 ACABRN C[C@H]1CCc2c(nc[nH]c2=O)N1 96517529 343697816 /nfs/dbraw/zinc/69/78/16/343697816.db2.gz MAIBJWIKFBTBHC-YFKPBYRVSA-N 0 0 165.196 0.517 40 0 ACABRN C[C@H]([C@H](O)C1CC1)S(C)(=O)=O 96519369 343697831 /nfs/dbraw/zinc/69/78/31/343697831.db2.gz LDZFVEVFPCSESG-VDTYLAMSSA-N 0 0 178.253 0.190 40 0 ACABRN CC[C@H](C(=O)C1CC1)S(C)(=O)=O 96518062 343697834 /nfs/dbraw/zinc/69/78/34/343697834.db2.gz WARAVSSKFOHNLB-SSDOTTSWSA-N 0 0 190.264 0.789 40 0 ACABRN C[C@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O 96519367 343697873 /nfs/dbraw/zinc/69/78/73/343697873.db2.gz JFNDRZCMTXDWNK-RNFRBKRXSA-N 0 0 194.296 0.827 40 0 ACABRN C[C@H]([C@@H](O)C1CC1)S(C)(=O)=O 96519371 343697891 /nfs/dbraw/zinc/69/78/91/343697891.db2.gz LDZFVEVFPCSESG-IYSWYEEDSA-N 0 0 178.253 0.190 40 0 ACABRN CC[C@@H]([C@@H](C)O)S(C)(=O)=O 96519512 343697898 /nfs/dbraw/zinc/69/78/98/343697898.db2.gz LYLAROAOXNCCBF-RITPCOANSA-N 0 0 166.242 0.190 40 0 ACABRN CC[C@](Cl)(C(C)=O)S(C)(=O)=O 96518414 343697923 /nfs/dbraw/zinc/69/79/23/343697923.db2.gz GYCRVQYMONTQTA-ZCFIWIBFSA-N 0 0 198.671 0.965 40 0 ACABRN CCn1nccc(C(=O)OC)c1=O 96517601 343697955 /nfs/dbraw/zinc/69/79/55/343697955.db2.gz UYDAMAWXSBVKBW-UHFFFAOYSA-N 0 0 182.179 0.050 40 0 ACABRN CC[C@@H]([C@H](C)O)S(C)(=O)=O 96519514 343698160 /nfs/dbraw/zinc/69/81/60/343698160.db2.gz LYLAROAOXNCCBF-WDSKDSINSA-N 0 0 166.242 0.190 40 0 ACABRN CC[C@H]([C@@H](C)O)S(=O)(=O)CC 96519593 343698161 /nfs/dbraw/zinc/69/81/61/343698161.db2.gz GTDFUYUOAHZJGH-RNFRBKRXSA-N 0 0 180.269 0.581 40 0 ACABRN CCn1nccc1-c1cc(N)n[nH]1 96524301 343698245 /nfs/dbraw/zinc/69/82/45/343698245.db2.gz UAHJYCATWDLOJP-UHFFFAOYSA-N 0 0 177.211 0.875 40 0 ACABRN CC[C@@H]([C@@H](C)O)S(=O)(=O)CC 96519592 343698307 /nfs/dbraw/zinc/69/83/07/343698307.db2.gz GTDFUYUOAHZJGH-RQJHMYQMSA-N 0 0 180.269 0.581 40 0 ACABRN C[C@H](O)[C@@](C)(Cl)S(C)(=O)=O 96520341 343698325 /nfs/dbraw/zinc/69/83/25/343698325.db2.gz PFQPBVYKFTWDHX-WHFBIAKZSA-N 0 0 186.660 0.367 40 0 ACABRN CCn1ccc(-c2cc(N)n(C)n2)n1 96524411 343698334 /nfs/dbraw/zinc/69/83/34/343698334.db2.gz CGZQXYGTHHGMDH-UHFFFAOYSA-N 0 0 191.238 0.886 40 0 ACABRN CC[C@@H]([C@@H](O)C1CC1)S(C)(=O)=O 96519526 343698425 /nfs/dbraw/zinc/69/84/25/343698425.db2.gz OFBCIXKKEMSHRX-YUMQZZPRSA-N 0 0 192.280 0.581 40 0 ACABRN CCn1ccc(-c2cc(N)n[nH]2)n1 96524302 343698439 /nfs/dbraw/zinc/69/84/39/343698439.db2.gz PLKMCUOWIQOMEZ-UHFFFAOYSA-N 0 0 177.211 0.875 40 0 ACABRN CC[C@H]([C@@H](C)O)S(C)(=O)=O 96519513 343698474 /nfs/dbraw/zinc/69/84/74/343698474.db2.gz LYLAROAOXNCCBF-PHDIDXHHSA-N 0 0 166.242 0.190 40 0 ACABRN CC[C@@H]([C@H](C)O)S(=O)(=O)CC 96519594 343698513 /nfs/dbraw/zinc/69/85/13/343698513.db2.gz GTDFUYUOAHZJGH-BQBZGAKWSA-N 0 0 180.269 0.581 40 0 ACABRN CC[C@H]([C@@H](O)C1CC1)S(C)(=O)=O 96519527 343698579 /nfs/dbraw/zinc/69/85/79/343698579.db2.gz OFBCIXKKEMSHRX-SFYZADRCSA-N 0 0 192.280 0.581 40 0 ACABRN CC(C)n1cc(C(=O)CN)cn1 96525741 343698706 /nfs/dbraw/zinc/69/87/06/343698706.db2.gz PZSILRCMKOHUSL-UHFFFAOYSA-N 0 0 167.212 0.605 40 0 ACABRN CC[C@H](O)C1(CO)CCC1 96527253 343698717 /nfs/dbraw/zinc/69/87/17/343698717.db2.gz IKFASERVTZAJHI-ZETCQYMHSA-N 0 0 144.214 0.920 40 0 ACABRN CN1C(=O)[C@H](N)[C@H]1c1cccc(F)c1 96526111 343698727 /nfs/dbraw/zinc/69/87/27/343698727.db2.gz MOWKJDMCJAISNC-RKDXNWHRSA-N 0 0 194.209 0.666 40 0 ACABRN CC(C)c1[nH]nc(N)c1N 96527715 343698756 /nfs/dbraw/zinc/69/87/56/343698756.db2.gz OPTVLFJGNWYIRU-UHFFFAOYSA-N 0 0 140.190 0.698 40 0 ACABRN CN1C(=O)[C@@H](N)[C@H]1c1ccc(F)cc1 96526116 343698806 /nfs/dbraw/zinc/69/88/06/343698806.db2.gz ZBYRVAMORWQPFU-DTWKUNHWSA-N 0 0 194.209 0.666 40 0 ACABRN CN1C(=O)[C@@H](N)[C@H]1c1cccc(F)c1 96526108 343698824 /nfs/dbraw/zinc/69/88/24/343698824.db2.gz MOWKJDMCJAISNC-DTWKUNHWSA-N 0 0 194.209 0.666 40 0 ACABRN CC[C@@H](O)C1(CO)CCC1 96527255 343698835 /nfs/dbraw/zinc/69/88/35/343698835.db2.gz IKFASERVTZAJHI-SSDOTTSWSA-N 0 0 144.214 0.920 40 0 ACABRN CN1C(=O)[C@H](N)[C@@H]1c1ccc(F)cc1 96526121 343698838 /nfs/dbraw/zinc/69/88/38/343698838.db2.gz ZBYRVAMORWQPFU-BDAKNGLRSA-N 0 0 194.209 0.666 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@H]1c1ccc(F)cc1 96526117 343698884 /nfs/dbraw/zinc/69/88/84/343698884.db2.gz ZBYRVAMORWQPFU-IUCAKERBSA-N 0 0 194.209 0.666 40 0 ACABRN C[C@H](O)C1(CO)CCCC1 96527298 343698902 /nfs/dbraw/zinc/69/89/02/343698902.db2.gz OSCGSWQPAKUOEZ-ZETCQYMHSA-N 0 0 144.214 0.920 40 0 ACABRN CCCCc1nn(C)c(N)c1N 96527788 343698948 /nfs/dbraw/zinc/69/89/48/343698948.db2.gz OJSNMMHWENNKKD-UHFFFAOYSA-N 0 0 168.244 0.927 40 0 ACABRN CC[C@H](O)C1(CO)CC1 96527210 343698975 /nfs/dbraw/zinc/69/89/75/343698975.db2.gz MMIPXIHGULCROK-LURJTMIESA-N 0 0 130.187 0.530 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@H]1c1cccc(F)c1 96526110 343698990 /nfs/dbraw/zinc/69/89/90/343698990.db2.gz MOWKJDMCJAISNC-IUCAKERBSA-N 0 0 194.209 0.666 40 0 ACABRN C[C@H](O)C1(CO)CCC1 96527249 343699030 /nfs/dbraw/zinc/69/90/30/343699030.db2.gz PKCJNHGXDWUISW-LURJTMIESA-N 0 0 130.187 0.530 40 0 ACABRN CN1C(=O)[C@H](N)[C@@H]1c1cccc(F)c1 96526114 343699035 /nfs/dbraw/zinc/69/90/35/343699035.db2.gz MOWKJDMCJAISNC-BDAKNGLRSA-N 0 0 194.209 0.666 40 0 ACABRN CN1C(=O)[C@H](N)[C@H]1c1ccc(F)cc1 96526119 343699039 /nfs/dbraw/zinc/69/90/39/343699039.db2.gz ZBYRVAMORWQPFU-RKDXNWHRSA-N 0 0 194.209 0.666 40 0 ACABRN CCc1noc([C@H]2CNC(=O)C2)n1 96530749 343699164 /nfs/dbraw/zinc/69/91/64/343699164.db2.gz PRJANOYSCMDMES-RXMQYKEDSA-N 0 0 181.195 0.236 40 0 ACABRN CCc1noc([C@@H]2CNC(=O)C2)n1 96530752 343699369 /nfs/dbraw/zinc/69/93/69/343699369.db2.gz PRJANOYSCMDMES-YFKPBYRVSA-N 0 0 181.195 0.236 40 0 ACABRN C[C@H](O[C@@H]1CCC[NH2+]C1)C(=O)[O-] 96529891 343699389 /nfs/dbraw/zinc/69/93/89/343699389.db2.gz NPJQWJDCQRKUMQ-NKWVEPMBSA-N 0 0 173.212 0.228 40 0 ACABRN Cc1ncc(C(N)=O)c(C(F)F)n1 96529423 343699420 /nfs/dbraw/zinc/69/94/20/343699420.db2.gz BIQPRCSGNRRNQW-UHFFFAOYSA-N 0 0 187.149 0.822 40 0 ACABRN C[C@H](O[C@H]1CCC[NH2+]C1)C(=O)[O-] 96529896 343699463 /nfs/dbraw/zinc/69/94/63/343699463.db2.gz NPJQWJDCQRKUMQ-BQBZGAKWSA-N 0 0 173.212 0.228 40 0 ACABRN Cc1nc(N)sc1S(C)(=O)=O 96532988 343699466 /nfs/dbraw/zinc/69/94/66/343699466.db2.gz CEXFBTYVHVLIJW-UHFFFAOYSA-N 0 0 192.265 0.437 40 0 ACABRN CC(C)n1cnc(N)c1C(N)=O 96529545 343699522 /nfs/dbraw/zinc/69/95/22/343699522.db2.gz SJDRIWMKTPSRIL-UHFFFAOYSA-N 0 0 168.200 0.145 40 0 ACABRN C[C@H](CCNN)C(=O)OC(C)(C)C 96662579 343700310 /nfs/dbraw/zinc/70/03/10/343700310.db2.gz JMDGRTCHBQSTTP-SSDOTTSWSA-N 0 0 188.271 0.818 40 0 ACABRN C[C@H]1Oc2ncccc2[C@H]1O 97463368 343701768 /nfs/dbraw/zinc/70/17/68/343701768.db2.gz XMAKKSZPTPYUKA-VDTYLAMSSA-N 0 0 151.165 0.896 40 0 ACABRN CN1CC=CC1=O 97455126 343702016 /nfs/dbraw/zinc/70/20/16/343702016.db2.gz VHGGRTWHRJRQKU-UHFFFAOYSA-N 0 0 97.117 0.015 40 0 ACABRN C[C@H]1Oc2ncccc2[C@@H]1O 97463370 343702170 /nfs/dbraw/zinc/70/21/70/343702170.db2.gz XMAKKSZPTPYUKA-IYSWYEEDSA-N 0 0 151.165 0.896 40 0 ACABRN CN1[C@H](O)c2ccccc2S1(=O)=O 97757491 343703468 /nfs/dbraw/zinc/70/34/68/343703468.db2.gz PSZCXXSQZYJADH-MRVPVSSYSA-N 0 0 199.231 0.312 40 0 ACABRN Cc1cc(S(N)(=O)=O)ccn1 98175553 343705364 /nfs/dbraw/zinc/70/53/64/343705364.db2.gz XOBLVDDIURLHKR-UHFFFAOYSA-N 0 0 172.209 0.037 40 0 ACABRN CNC(=O)c1ccc(F)cn1 98175424 343705404 /nfs/dbraw/zinc/70/54/04/343705404.db2.gz VJRMBAFERXORIC-UHFFFAOYSA-N 0 0 154.144 0.580 40 0 ACABRN Cc1cc(S(N)(=O)=O)cnc1C 98175552 343705429 /nfs/dbraw/zinc/70/54/29/343705429.db2.gz BIIMLGIQAWOZBZ-UHFFFAOYSA-N 0 0 186.236 0.346 40 0 ACABRN Cc1cncc(S(N)(=O)=O)c1C 98175551 343705438 /nfs/dbraw/zinc/70/54/38/343705438.db2.gz LPYQBRNFCLGWQX-UHFFFAOYSA-N 0 0 186.236 0.346 40 0 ACABRN Cc1cc(C)c(S(N)(=O)=O)cn1 98175548 343705673 /nfs/dbraw/zinc/70/56/73/343705673.db2.gz MTVKYJOOQKEFOM-UHFFFAOYSA-N 0 0 186.236 0.346 40 0 ACABRN CN(C)C(=O)Oc1cc[nH+]c(N)c1 98175371 343705690 /nfs/dbraw/zinc/70/56/90/343705690.db2.gz RULZXMJSNJYVLF-UHFFFAOYSA-N 0 0 181.195 0.724 40 0 ACABRN Cc1ccc(S(N)(=O)=O)c(C)n1 98175547 343705717 /nfs/dbraw/zinc/70/57/17/343705717.db2.gz UFZUUGJTNXYMAA-UHFFFAOYSA-N 0 0 186.236 0.346 40 0 ACABRN CCCc1[nH][nH]c(=O)c1C 100020513 343708948 /nfs/dbraw/zinc/70/89/48/343708948.db2.gz AKKJMDKYKXLXAJ-YFKPBYRVSA-N 0 0 140.186 0.908 40 0 ACABRN CCCc1[nH][nH]c(=O)c1C 100020511 343708979 /nfs/dbraw/zinc/70/89/79/343708979.db2.gz AKKJMDKYKXLXAJ-RXMQYKEDSA-N 0 0 140.186 0.908 40 0 ACABRN CC[C@H]1C(=O)NN=C1C 100127023 343711448 /nfs/dbraw/zinc/71/14/48/343711448.db2.gz UXHVLIUKMCNXNV-RXMQYKEDSA-N 0 0 126.159 0.518 40 0 ACABRN Cc1ccc2c(c1)NC(=O)[C@@H]2N 100133906 343711524 /nfs/dbraw/zinc/71/15/24/343711524.db2.gz NDNSBBUGJCECSF-MRVPVSSYSA-N 0 0 162.192 0.947 40 0 ACABRN CC[C@@H]1C(=O)NN=C1C 100127026 343711548 /nfs/dbraw/zinc/71/15/48/343711548.db2.gz UXHVLIUKMCNXNV-YFKPBYRVSA-N 0 0 126.159 0.518 40 0 ACABRN CCn1c(O)cc(C)c(N)c1=O 100230299 343713238 /nfs/dbraw/zinc/71/32/38/343713238.db2.gz COPMTEVZBURYGH-UHFFFAOYSA-N 0 0 168.196 0.464 40 0 ACABRN Cc1cc2nc([C@@H](C)[NH3+])cc(=O)n2[n-]1 100224485 343713242 /nfs/dbraw/zinc/71/32/42/343713242.db2.gz MCLQGDUAIXPRDM-ZCFIWIBFSA-N 0 0 192.222 0.763 40 0 ACABRN [O-][n+]1cnc(Cl)c2nc[nH]c21 100257340 343714231 /nfs/dbraw/zinc/71/42/31/343714231.db2.gz SMGMVEMJQZNKLC-UHFFFAOYSA-N 0 0 170.559 0.245 40 0 ACABRN Cc1cccc2c1=NC(=O)N=2 100319665 343715376 /nfs/dbraw/zinc/71/53/76/343715376.db2.gz BVYCHIDQDVWEGU-UHFFFAOYSA-N 0 0 146.149 0.368 40 0 ACABRN CC(C)CC(=O)C=O 100363257 343715916 /nfs/dbraw/zinc/71/59/16/343715916.db2.gz OPIPDUFGXKXYLW-UHFFFAOYSA-N 0 0 114.144 0.801 40 0 ACABRN CC[C@]1(C)C[C@@H]1C(N)=O 104586721 343733441 /nfs/dbraw/zinc/73/34/41/343733441.db2.gz GTSKVWYFRKYSOD-IYSWYEEDSA-N 0 0 127.187 0.908 40 0 ACABRN Cc1c[nH]c(N)c1C(N)=O 104597117 343733706 /nfs/dbraw/zinc/73/37/06/343733706.db2.gz DTKCGDZFCLEWMF-UHFFFAOYSA-N 0 0 139.158 0.004 40 0 ACABRN O=c1[nH][nH]c2c1CCCN2 100549932 343718630 /nfs/dbraw/zinc/71/86/30/343718630.db2.gz JDIRDZIDLWZUIA-UHFFFAOYSA-N 0 0 139.158 0.061 40 0 in-vitro ACABRN O=C([O-])[C@@H]1[C@@H]2CC[C@H]1C[NH2+]C2 100638568 343719176 /nfs/dbraw/zinc/71/91/76/343719176.db2.gz JRALIEYOLZNWNV-KVSKUHBBSA-N 0 0 155.197 0.317 40 0 ACABRN O=C([O-])[C@H]1[C@@H]2CCC[C@H]1C[NH2+]C2 100638575 343719182 /nfs/dbraw/zinc/71/91/82/343719182.db2.gz VLRYOFORWCUUGY-JIGDXULJSA-N 0 0 169.224 0.707 40 0 ACABRN O=C1NC(=O)[C@H](c2cccs2)N1 100633572 343719185 /nfs/dbraw/zinc/71/91/85/343719185.db2.gz XQZQMAOUAIJWOX-YFKPBYRVSA-N 0 0 182.204 0.629 40 0 ACABRN CC(N)=C1C(=O)OC(C)(C)OC1=O 100713924 343720137 /nfs/dbraw/zinc/72/01/37/343720137.db2.gz ZPPFOYAYLKJGJW-UHFFFAOYSA-N 0 0 185.179 0.055 40 0 ACABRN CN1C(=O)[C@H](O)c2ccccc21 100715558 343720122 /nfs/dbraw/zinc/72/01/22/343720122.db2.gz KNLWAPGJCIOBDC-MRVPVSSYSA-N 0 0 163.176 0.696 40 0 ACABRN C[C@H](O)COC[C@@H](C)OC[C@H](C)O 100787141 343720596 /nfs/dbraw/zinc/72/05/96/343720596.db2.gz LEQCJROTXBYLEU-XHNCKOQMSA-N 0 0 192.255 0.170 40 0 ACABRN CC1=C(C(=N)N=O)NC=CC1 100800260 343720621 /nfs/dbraw/zinc/72/06/21/343720621.db2.gz YIBWTWSINGSDFJ-SREVYHEPSA-N 0 0 151.169 0.944 40 0 ACABRN CC1=C(C(=N)N=O)NC=CC1 100800259 343720627 /nfs/dbraw/zinc/72/06/27/343720627.db2.gz YIBWTWSINGSDFJ-VOTSOKGWSA-N 0 0 151.169 0.944 40 0 ACABRN C[C@H](O)COC[C@H](C)OC[C@H](C)O 100787144 343720634 /nfs/dbraw/zinc/72/06/34/343720634.db2.gz LEQCJROTXBYLEU-CIUDSAMLSA-N 0 0 192.255 0.170 40 0 ACABRN Cc1ccc([C@@H]2NC(=O)NC2=O)s1 100908168 343721096 /nfs/dbraw/zinc/72/10/96/343721096.db2.gz YPOUMSQSWCYMRQ-LURJTMIESA-N 0 0 196.231 0.937 40 0 ACABRN CC1=C[C@@H](O)n2ncnc2N1 100931384 343721170 /nfs/dbraw/zinc/72/11/70/343721170.db2.gz RWMGIWLOQYWCAD-RXMQYKEDSA-N 0 0 152.157 0.098 40 0 ACABRN CC1=C[C@H](O)n2ncnc2N1 100931382 343721189 /nfs/dbraw/zinc/72/11/89/343721189.db2.gz RWMGIWLOQYWCAD-YFKPBYRVSA-N 0 0 152.157 0.098 40 0 ACABRN Cc1ccsc1[C@@H]1NC(=O)NC1=O 100908175 343721201 /nfs/dbraw/zinc/72/12/01/343721201.db2.gz QQIAWYFWXYTOMK-YFKPBYRVSA-N 0 0 196.231 0.937 40 0 ACABRN CC12[C@H]3C=CC(C=C[C@H]31)S2(=O)=O 101037195 343721978 /nfs/dbraw/zinc/72/19/78/343721978.db2.gz ZSGOZKAWRKMKDJ-VGKQMMLZSA-N 0 0 182.244 0.914 40 0 ACABRN CC(C)(O)Cn1cc(N)cn1 107118034 343741106 /nfs/dbraw/zinc/74/11/06/343741106.db2.gz WJLKJRCGDXKJDQ-UHFFFAOYSA-N 0 0 155.201 0.236 40 0 ACABRN COc1cccc(C(=O)CO)c1 101855581 343725351 /nfs/dbraw/zinc/72/53/51/343725351.db2.gz FPRVEQAYURPPAI-UHFFFAOYSA-N 0 0 166.176 0.870 40 0 ACABRN C[C@H](O)c1ncccc1N 103191756 343726906 /nfs/dbraw/zinc/72/69/06/343726906.db2.gz ICOLWMCUJDUGFP-YFKPBYRVSA-N 0 0 138.170 0.717 40 0 ACABRN CN(CCO)c1nc(N)cs1 103694429 343727462 /nfs/dbraw/zinc/72/74/62/343727462.db2.gz BETFDWMMNHAROO-UHFFFAOYSA-N 0 0 173.241 0.154 40 0 ACABRN C[C@H]1CN(c2nc(N)cs2)CCO1 103694656 343727643 /nfs/dbraw/zinc/72/76/43/343727643.db2.gz HXWXSSZBEIPOTM-LURJTMIESA-N 0 0 199.279 0.950 40 0 ACABRN CCCNC(=O)NCCCOC 103785663 343728043 /nfs/dbraw/zinc/72/80/43/343728043.db2.gz DFFFUXMINNCVJV-UHFFFAOYSA-N 0 0 174.244 0.732 40 0 ACABRN CC1=NS(C)(=O)=c2ccccc2=N1 104197708 343729555 /nfs/dbraw/zinc/72/95/55/343729555.db2.gz LDYUFDMXAIAHNY-ZDUSSCGKSA-N 0 0 194.259 0.818 40 0 ACABRN CC1(C)CN=C(C2=C(O)C(=O)OC2)O1 104218826 343729827 /nfs/dbraw/zinc/72/98/27/343729827.db2.gz WFMQQXFTKGDLMA-UHFFFAOYSA-N 0 0 197.190 0.563 40 0 ACABRN Cc1cc2[nH]c(C)nn2c(=O)n1 104232288 343729837 /nfs/dbraw/zinc/72/98/37/343729837.db2.gz BLKLKVONQDFOTO-UHFFFAOYSA-N 0 0 164.168 0.034 40 0 ACABRN CCCNC=C1CC(=O)N(C)C1=O 104225954 343729845 /nfs/dbraw/zinc/72/98/45/343729845.db2.gz DOMIZIIXPOZYCQ-SREVYHEPSA-N 0 0 182.223 0.259 40 0 ACABRN O=C1NC(=O)[C@H](C2CCCC2)N1 104321329 343731063 /nfs/dbraw/zinc/73/10/63/343731063.db2.gz OLDBTMQAAPCHCX-LURJTMIESA-N 0 0 168.196 0.385 40 0 ACABRN OC[C@H]1CCc2n[nH]cc2C1 104396809 343731344 /nfs/dbraw/zinc/73/13/44/343731344.db2.gz UWAPRLRCJWSGAU-LURJTMIESA-N 0 0 152.197 0.507 40 0 ACABRN Cn1ncc2c1CC[C@@H](CO)C2 104396817 343731346 /nfs/dbraw/zinc/73/13/46/343731346.db2.gz IXLOOBUXHDGAEE-SSDOTTSWSA-N 0 0 166.224 0.517 40 0 ACABRN OC[C@@H]1CCc2n[nH]cc2C1 104396814 343731621 /nfs/dbraw/zinc/73/16/21/343731621.db2.gz UWAPRLRCJWSGAU-ZCFIWIBFSA-N 0 0 152.197 0.507 40 0 ACABRN Cn1ncc2c1CC[C@H](CO)C2 104396820 343731647 /nfs/dbraw/zinc/73/16/47/343731647.db2.gz IXLOOBUXHDGAEE-ZETCQYMHSA-N 0 0 166.224 0.517 40 0 ACABRN O=Cc1ccc(-n2cnnn2)cc1 104464317 343731843 /nfs/dbraw/zinc/73/18/43/343731843.db2.gz VEMCUKMTDNYGCY-UHFFFAOYSA-N 0 0 174.163 0.475 40 0 ACABRN CN(C)C(=O)SCCO 104505451 343732150 /nfs/dbraw/zinc/73/21/50/343732150.db2.gz GNQGRYVIDSMWJL-UHFFFAOYSA-N 0 0 149.215 0.394 40 0 ACABRN C[NH2+]CCCNC(=S)[S-] 104505456 343732159 /nfs/dbraw/zinc/73/21/59/343732159.db2.gz QSZCEKFLBJAUTI-UHFFFAOYSA-N 0 0 164.299 0.400 40 0 ACABRN C[C@H]1SCC[C@H]1NN 104557692 343732400 /nfs/dbraw/zinc/73/24/00/343732400.db2.gz BPJRVIPEWQMIGZ-RFZPGFLSSA-N 0 0 132.232 0.344 40 0 ACABRN Cc1ccc([C@H](C)NN)cn1 104557721 343732524 /nfs/dbraw/zinc/73/25/24/343732524.db2.gz LOYBGAATPXFGDC-ZETCQYMHSA-N 0 0 151.213 0.914 40 0 ACABRN C[C@H](NN)c1cccn1C 104558855 343732616 /nfs/dbraw/zinc/73/26/16/343732616.db2.gz AKUKFNJTHDGNLR-LURJTMIESA-N 0 0 139.202 0.549 40 0 ACABRN C[C@H](NN)c1ccc[nH]1 104558893 343732638 /nfs/dbraw/zinc/73/26/38/343732638.db2.gz ZYNHAVHOHNPACO-YFKPBYRVSA-N 0 0 125.175 0.539 40 0 ACABRN CC[C@H](NN)c1cccnc1 104561030 343732902 /nfs/dbraw/zinc/73/29/02/343732902.db2.gz BDWFTIXTNYYGDY-QMMMGPOBSA-N 0 0 151.213 0.996 40 0 ACABRN CC[C@@H](NN)c1ccncc1 104562277 343732997 /nfs/dbraw/zinc/73/29/97/343732997.db2.gz ZXYGKACNOSLUAV-MRVPVSSYSA-N 0 0 151.213 0.996 40 0 ACABRN C[C@H](NN)c1cc(O)cc(O)c1 104570134 343733067 /nfs/dbraw/zinc/73/30/67/343733067.db2.gz SRBKMTKDEDLJED-YFKPBYRVSA-N 0 0 168.196 0.622 40 0 ACABRN Cc1c(O)cccc1NN 104566804 343733076 /nfs/dbraw/zinc/73/30/76/343733076.db2.gz DQGYPRPCRACFPP-UHFFFAOYSA-N 0 0 138.170 0.986 40 0 ACABRN CC[C@H](NN)c1ccncc1 104562273 343733080 /nfs/dbraw/zinc/73/30/80/343733080.db2.gz ZXYGKACNOSLUAV-QMMMGPOBSA-N 0 0 151.213 0.996 40 0 ACABRN CC[C@@H](NN)c1cccnc1 104561034 343733117 /nfs/dbraw/zinc/73/31/17/343733117.db2.gz BDWFTIXTNYYGDY-MRVPVSSYSA-N 0 0 151.213 0.996 40 0 ACABRN Cc1nccnc1[C@H](C)NN 104568999 343733145 /nfs/dbraw/zinc/73/31/45/343733145.db2.gz KKXOCAUBBMASOW-LURJTMIESA-N 0 0 152.201 0.309 40 0 ACABRN CC[C@@]1(C)C[C@H]1C(N)=O 104586736 343733510 /nfs/dbraw/zinc/73/35/10/343733510.db2.gz GTSKVWYFRKYSOD-FSPLSTOPSA-N 0 0 127.187 0.908 40 0 ACABRN CC[C@@]1(C)C[C@@H]1C(N)=O 104586725 343733526 /nfs/dbraw/zinc/73/35/26/343733526.db2.gz GTSKVWYFRKYSOD-VDTYLAMSSA-N 0 0 127.187 0.908 40 0 ACABRN CC[C@]1(C)C[C@H]1C(N)=O 104586730 343733622 /nfs/dbraw/zinc/73/36/22/343733622.db2.gz GTSKVWYFRKYSOD-CAHLUQPWSA-N 0 0 127.187 0.908 40 0 ACABRN CC(=O)CCCNC(C)=O 104601156 343734039 /nfs/dbraw/zinc/73/40/39/343734039.db2.gz HJSYCVYFTIIOPM-UHFFFAOYSA-N 0 0 143.186 0.492 40 0 biogenic,in-vitro ACABRN CC[C@@H]1NC(=O)N[C@H]1C 104609140 343734079 /nfs/dbraw/zinc/73/40/79/343734079.db2.gz WBNUVPGJLHTDTD-WHFBIAKZSA-N 0 0 128.175 0.466 40 0 ACABRN CC[C@H]1NC(=O)N[C@H]1C 104609136 343734091 /nfs/dbraw/zinc/73/40/91/343734091.db2.gz WBNUVPGJLHTDTD-CRCLSJGQSA-N 0 0 128.175 0.466 40 0 ACABRN CC[C@@H]1NC(=O)N[C@@H]1C 104609148 343734155 /nfs/dbraw/zinc/73/41/55/343734155.db2.gz WBNUVPGJLHTDTD-UHNVWZDZSA-N 0 0 128.175 0.466 40 0 ACABRN CC[C@H]1NC(=O)N[C@@H]1C 104609143 343734232 /nfs/dbraw/zinc/73/42/32/343734232.db2.gz WBNUVPGJLHTDTD-RFZPGFLSSA-N 0 0 128.175 0.466 40 0 ACABRN Nc1ncnn2cc(Cl)cc12 104684238 343734458 /nfs/dbraw/zinc/73/44/58/343734458.db2.gz QVUPXJKWAPPSNF-UHFFFAOYSA-N 0 0 168.587 0.965 40 0 ACABRN CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC1=O 104647128 343734673 /nfs/dbraw/zinc/73/46/73/343734673.db2.gz JDRIJDPCYNFZIT-LYFYHCNISA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC1=O 104647124 343734567 /nfs/dbraw/zinc/73/45/67/343734567.db2.gz JDRIJDPCYNFZIT-ACZMJKKPSA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN CCn1ncc2c(=O)[nH]c(=O)[nH]c21 104675195 343734716 /nfs/dbraw/zinc/73/47/16/343734716.db2.gz PGTPONSEXUBFSF-UHFFFAOYSA-N 0 0 180.167 0.257 40 0 ACABRN O=Cc1cc(F)c[nH]c1=O 104706192 343735139 /nfs/dbraw/zinc/73/51/39/343735139.db2.gz UGUMDBIPWUSHGT-UHFFFAOYSA-N 0 0 141.101 0.327 40 0 ACABRN Nc1ccccc1N1CC(O)C1 107120371 343741575 /nfs/dbraw/zinc/74/15/75/343741575.db2.gz LGNUSWKZIGYTSP-UHFFFAOYSA-N 0 0 164.208 0.450 40 0 ACABRN Nc1nc(Cl)c[nH]c1=O 117183581 343772452 /nfs/dbraw/zinc/77/24/52/343772452.db2.gz FHDYLAMSIRNDDL-UHFFFAOYSA-N 0 0 145.549 0.418 40 0 ACABRN Nc1ccccc1N1C(=O)CNC1=O 107134910 343743687 /nfs/dbraw/zinc/74/36/87/343743687.db2.gz CHRUNKFCGLCNEF-UHFFFAOYSA-N 0 0 191.190 0.325 40 0 ACABRN C[NH2+]CC1(C(=O)[O-])CC1 107156106 343744479 /nfs/dbraw/zinc/74/44/79/343744479.db2.gz ZXWYAZUAPCOCRF-UHFFFAOYSA-N 0 0 129.159 0.071 40 0 ACABRN CC(C)c1cc(C[C@H]([NH3+])C(=O)[O-])no1 107188666 343747247 /nfs/dbraw/zinc/74/72/47/343747247.db2.gz CDDWJQBWKUYAAS-ZETCQYMHSA-N 0 0 198.222 0.752 40 0 ACABRN CC(C)c1cc(C[C@@H]([NH3+])C(=O)[O-])no1 107188668 343747384 /nfs/dbraw/zinc/74/73/84/343747384.db2.gz CDDWJQBWKUYAAS-SSDOTTSWSA-N 0 0 198.222 0.752 40 0 ACABRN [NH3+][C@@H](Cc1cc(C2CC2)on1)C(=O)[O-] 107186503 343747564 /nfs/dbraw/zinc/74/75/64/343747564.db2.gz CUUBVTCTVTZHCY-ZETCQYMHSA-N 0 0 196.206 0.506 40 0 ACABRN [NH3+][C@H](Cc1cc(C2CC2)on1)C(=O)[O-] 107186506 343747567 /nfs/dbraw/zinc/74/75/67/343747567.db2.gz CUUBVTCTVTZHCY-SSDOTTSWSA-N 0 0 196.206 0.506 40 0 ACABRN CN1CC[C@@H](C(=O)[O-])C(F)(F)C1 107266923 343748407 /nfs/dbraw/zinc/74/84/07/343748407.db2.gz VTYCVNXPYQHNFB-YFKPBYRVSA-N 0 0 179.166 0.658 40 0 ACABRN CN(C)[C@H]1CC[NH2+]C[C@@H]1F 107272496 343748476 /nfs/dbraw/zinc/74/84/76/343748476.db2.gz ZEHOSWZYOYLIAL-BQBZGAKWSA-N 0 0 146.209 0.248 40 0 ACABRN CN1CC[C@H](C(=O)[O-])C(F)(F)C1 107266919 343748500 /nfs/dbraw/zinc/74/85/00/343748500.db2.gz VTYCVNXPYQHNFB-RXMQYKEDSA-N 0 0 179.166 0.658 40 0 ACABRN CN(C)[C@@H]1CC[NH2+]C[C@@H]1F 107272492 343748525 /nfs/dbraw/zinc/74/85/25/343748525.db2.gz ZEHOSWZYOYLIAL-NKWVEPMBSA-N 0 0 146.209 0.248 40 0 ACABRN CC(C)n1[n-]c2c(c1=O)C[NH2+]CC2 107304629 343748867 /nfs/dbraw/zinc/74/88/67/343748867.db2.gz SGAAKCAQTANTSE-UHFFFAOYSA-N 0 0 181.239 0.815 40 0 ACABRN CC(C)n1[n-]c2c(c1=O)CC[NH2+]C2 107304624 343749267 /nfs/dbraw/zinc/74/92/67/343749267.db2.gz SFEXQXRYVOLXIR-UHFFFAOYSA-N 0 0 181.239 0.815 40 0 ACABRN O=C([O-])[C@H]1CC[NH2+][C@@H]2CCC[C@H]12 107457359 343749532 /nfs/dbraw/zinc/74/95/32/343749532.db2.gz KARONYXSIZOSBJ-GJMOJQLCSA-N 0 0 169.224 0.849 40 0 ACABRN Cc1cc(N2CCOCC2)cnc1N 107846393 343750009 /nfs/dbraw/zinc/75/00/09/343750009.db2.gz KYUXNVVEMYPUMU-UHFFFAOYSA-N 0 0 193.250 0.809 40 0 ACABRN CSc1nnc(C)n1NC(C)=O 107804184 343750106 /nfs/dbraw/zinc/75/01/06/343750106.db2.gz OUTUJGNEFNSPTC-UHFFFAOYSA-N 0 0 186.240 0.398 40 0 ACABRN CCCCSc1nncn1N 107590449 343750339 /nfs/dbraw/zinc/75/03/39/343750339.db2.gz AAHFWXLBQFSKLK-UHFFFAOYSA-N 0 0 172.257 0.884 40 0 ACABRN CCC1=CSc2nncn2N1 107909012 343750777 /nfs/dbraw/zinc/75/07/77/343750777.db2.gz SDGIGWNBBZIMDD-UHFFFAOYSA-N 0 0 168.225 0.998 40 0 ACABRN CN(C)C(=O)Nc1cnsn1 108018253 343750830 /nfs/dbraw/zinc/75/08/30/343750830.db2.gz CSPVIDLWYNHNQE-UHFFFAOYSA-N 0 0 172.213 0.632 40 0 ACABRN C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 108281814 343751020 /nfs/dbraw/zinc/75/10/20/343751020.db2.gz HGHVYINZHLJYJA-ZCFIWIBFSA-N 0 0 147.149 0.115 40 0 ACABRN C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 108281817 343751340 /nfs/dbraw/zinc/75/13/40/343751340.db2.gz HGHVYINZHLJYJA-LURJTMIESA-N 0 0 147.149 0.115 40 0 ACABRN CNC(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C 108624989 343752832 /nfs/dbraw/zinc/75/28/32/343752832.db2.gz CGAYPKCQMAMDCV-DKCNOQQISA-N 0 0 197.278 0.920 40 0 ACABRN CNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@@H]2O 108624832 343752882 /nfs/dbraw/zinc/75/28/82/343752882.db2.gz ZAAFBPZHGNHDTO-LAEOZQHASA-N 0 0 197.278 0.920 40 0 ACABRN CNC(=O)[C@]12CC[C@H](C[C@@H]1O)C2(C)C 108624986 343752945 /nfs/dbraw/zinc/75/29/45/343752945.db2.gz CGAYPKCQMAMDCV-FYBVGQRMSA-N 0 0 197.278 0.920 40 0 ACABRN CNC(=O)[C@]12CC[C@H](C1)C(C)(C)[C@@H]2O 108624843 343752963 /nfs/dbraw/zinc/75/29/63/343752963.db2.gz ZAAFBPZHGNHDTO-VHSKPIJISA-N 0 0 197.278 0.920 40 0 ACABRN CC(C)Cn1[n-]c2c(c1=O)C[NH2+]CC2 110752007 343753757 /nfs/dbraw/zinc/75/37/57/343753757.db2.gz ZDJPOSUPFQHHGZ-UHFFFAOYSA-N 0 0 195.266 0.890 40 0 ACABRN CCn1[n-]c2c(c1=O)C[NH2+]CC2 110752004 343753797 /nfs/dbraw/zinc/75/37/97/343753797.db2.gz JRJANMXLWXSMMU-UHFFFAOYSA-N 0 0 167.212 0.254 40 0 ACABRN CCn1[n-]c2c(c1=O)CC[NH2+]C2 110751862 343753824 /nfs/dbraw/zinc/75/38/24/343753824.db2.gz IXQVWOLORIVNKX-UHFFFAOYSA-N 0 0 167.212 0.254 40 0 ACABRN CN(C)Br 111328755 343754290 /nfs/dbraw/zinc/75/42/90/343754290.db2.gz WISBTQFQQVVPFL-UHFFFAOYSA-N 0 0 123.981 0.858 40 0 ACABRN Nc1ncnn2c(CCCO)ccc12 113021693 343756580 /nfs/dbraw/zinc/75/65/80/343756580.db2.gz DVHCXSVQJJMMNJ-UHFFFAOYSA-N 0 0 192.222 0.236 40 0 ACABRN Nc1ncnn2c(C=O)ccc12 113022170 343756700 /nfs/dbraw/zinc/75/67/00/343756700.db2.gz AUSIXBDHIDXLFK-UHFFFAOYSA-N 0 0 162.152 0.124 40 0 ACABRN Cc1ncc(C(=O)NC2CC2)cn1 113272174 343758191 /nfs/dbraw/zinc/75/81/91/343758191.db2.gz BLNRWNLEFDOEKL-UHFFFAOYSA-N 0 0 177.207 0.677 40 0 ACABRN CCCN1CCS(=O)(=O)CC1 113261448 343758322 /nfs/dbraw/zinc/75/83/22/343758322.db2.gz SZXQWBOAKLQLLG-UHFFFAOYSA-N 0 0 177.269 0.127 40 0 ACABRN CCOC(=O)c1c(N)ncn1C1CC1 113465805 343758647 /nfs/dbraw/zinc/75/86/47/343758647.db2.gz GYPPHDNSNKQBCH-UHFFFAOYSA-N 0 0 195.222 0.977 40 0 ACABRN C/C=C\C[NH2+]CC(=O)[O-] 113867247 343760357 /nfs/dbraw/zinc/76/03/57/343760357.db2.gz LKQSFPOXQAQZJB-IHWYPQMZSA-N 0 0 129.159 0.237 40 0 ACABRN O=C1CC=C[C@@]2(O)S[C@@H]12 114095041 343761452 /nfs/dbraw/zinc/76/14/52/343761452.db2.gz XJNHUSFVTDWFFU-NTSWFWBYSA-N 0 0 142.179 0.802 40 0 ACABRN O=C1CC=C[C@]2(O)S[C@H]12 114095047 343761660 /nfs/dbraw/zinc/76/16/60/343761660.db2.gz XJNHUSFVTDWFFU-RITPCOANSA-N 0 0 142.179 0.802 40 0 ACABRN CCc1nc2nccnc2c(=O)[nH]1 114398811 343762577 /nfs/dbraw/zinc/76/25/77/343762577.db2.gz LGPQRQCYEQNQJV-UHFFFAOYSA-N 0 0 176.179 0.688 40 0 ACABRN CCC(=O)OCOC(=O)CC 114381123 343762669 /nfs/dbraw/zinc/76/26/69/343762669.db2.gz RYFCKWOMDKDLEZ-UHFFFAOYSA-N 0 0 160.169 0.850 40 0 ACABRN NC(=O)C(=O)CCc1ccccc1 114338049 343762820 /nfs/dbraw/zinc/76/28/20/343762820.db2.gz MPGWWSYGESGILI-UHFFFAOYSA-N 0 0 177.203 0.674 40 0 ACABRN COC(=O)C(F)(F)[C@@H](O)C(C)C 114793085 343764236 /nfs/dbraw/zinc/76/42/36/343764236.db2.gz XZGXWOVQBUPWBF-YFKPBYRVSA-N 0 0 182.166 0.812 40 0 ACABRN CCOC(=O)C(=O)C1CCC1 114745274 343764301 /nfs/dbraw/zinc/76/43/01/343764301.db2.gz DLOVMSMGNBGMLS-UHFFFAOYSA-N 0 0 156.181 0.919 40 0 ACABRN COC(=O)C(F)(F)[C@H](O)C(C)C 114793087 343764362 /nfs/dbraw/zinc/76/43/62/343764362.db2.gz XZGXWOVQBUPWBF-RXMQYKEDSA-N 0 0 182.166 0.812 40 0 ACABRN CCn1c(=O)[nH]c2ncnc(Cl)c21 115007323 343765447 /nfs/dbraw/zinc/76/54/47/343765447.db2.gz FKMGLNYKCUEHNV-UHFFFAOYSA-N 0 0 198.613 0.793 40 0 ACABRN CC(C)(C)OC(=O)[C@@H]1COC[C@H]1O 115704495 343767084 /nfs/dbraw/zinc/76/70/84/343767084.db2.gz KSFWORQWMLHPPN-RNFRBKRXSA-N 0 0 188.223 0.335 40 0 ACABRN CC1(C)COC[C@H](CO)O1 115457685 343767361 /nfs/dbraw/zinc/76/73/61/343767361.db2.gz VDHPCUZQKVYRPU-LURJTMIESA-N 0 0 146.186 0.173 40 0 ACABRN CC(C)(C)OC(=O)[C@H]1COC[C@H]1O 115704498 343767386 /nfs/dbraw/zinc/76/73/86/343767386.db2.gz KSFWORQWMLHPPN-NKWVEPMBSA-N 0 0 188.223 0.335 40 0 ACABRN CC(C)(C)OC(=O)[C@H]1COC[C@@H]1O 115704493 343767424 /nfs/dbraw/zinc/76/74/24/343767424.db2.gz KSFWORQWMLHPPN-BQBZGAKWSA-N 0 0 188.223 0.335 40 0 ACABRN CC(C)(C)OC(=O)[C@@H]1COC[C@@H]1O 115704491 343767433 /nfs/dbraw/zinc/76/74/33/343767433.db2.gz KSFWORQWMLHPPN-RQJHMYQMSA-N 0 0 188.223 0.335 40 0 ACABRN Cc1ccc(CC(N)=O)c(N)c1 115947268 343767674 /nfs/dbraw/zinc/76/76/74/343767674.db2.gz GZDLRSZHAFJNQV-UHFFFAOYSA-N 0 0 164.208 0.605 40 0 ACABRN Nc1nc(Cl)ncc1O 115888881 343767778 /nfs/dbraw/zinc/76/77/78/343767778.db2.gz VNMOXVXRYNMFCI-UHFFFAOYSA-N 0 0 145.549 0.418 40 0 in-vitro ACABRN CC(F)(F)c1nc[nH]n1 116496235 343769459 /nfs/dbraw/zinc/76/94/59/343769459.db2.gz GILMJNWIVUWBPY-UHFFFAOYSA-N 0 0 133.101 0.916 40 0 ACABRN CC[C@]1(C(=O)[O-])CC[C@@H]([NH3+])C1 116474981 343769651 /nfs/dbraw/zinc/76/96/51/343769651.db2.gz BCFBBBKNSCXNBT-SVRRBLITSA-N 0 0 157.213 0.979 40 0 ACABRN CN1N=C2CCCC2C1=O 116396570 343769671 /nfs/dbraw/zinc/76/96/71/343769671.db2.gz DATJMXUPCFGGKN-UHFFFAOYSA-N 0 0 138.170 0.614 40 0 ACABRN COc1ncc(O)c(C)n1 118074044 343774285 /nfs/dbraw/zinc/77/42/85/343774285.db2.gz BLVFGGNBDAPBQF-UHFFFAOYSA-N 0 0 140.142 0.499 40 0 ACABRN Nc1ccc(OCC(F)(F)F)nn1 126230709 343792779 /nfs/dbraw/zinc/79/27/79/343792779.db2.gz ITGXVIZPXUBMLI-UHFFFAOYSA-N 0 0 193.128 1.000 40 0 ACABRN COCCOC1CCC(O)CC1 128491310 343832937 /nfs/dbraw/zinc/83/29/37/343832937.db2.gz IBXBQBMCXJGCDS-UHFFFAOYSA-N 0 0 174.240 0.953 40 0 ACABRN Nc1cc(-c2ncccn2)no1 130060827 343861000 /nfs/dbraw/zinc/86/10/00/343861000.db2.gz UNNPTMVNMJPGTH-UHFFFAOYSA-N 0 0 162.152 0.714 40 0 ACABRN COC(=O)COCC(F)F 130410945 343867855 /nfs/dbraw/zinc/86/78/55/343867855.db2.gz PYIAOLKWLMNALD-UHFFFAOYSA-N 0 0 154.112 0.441 40 0 ACABRN CCn1nccc1NN 130967169 343878259 /nfs/dbraw/zinc/87/82/59/343878259.db2.gz VMXCARGISNNMJN-UHFFFAOYSA-N 0 0 126.163 0.189 40 0 ACABRN Nc1cc(-c2ccnnc2)[nH]n1 132497829 343899046 /nfs/dbraw/zinc/89/90/46/343899046.db2.gz RMQMFQHIKFPFSV-UHFFFAOYSA-N 0 0 161.168 0.449 40 0 ACABRN Nc1cc(-c2ccnnc2)no1 132503266 343899505 /nfs/dbraw/zinc/89/95/05/343899505.db2.gz FBLQRYBLXKCOSV-UHFFFAOYSA-N 0 0 162.152 0.714 40 0 ACABRN OC[C@@H](O)C1CCC1 132820742 343905192 /nfs/dbraw/zinc/90/51/92/343905192.db2.gz LIIVVUDHEOLCEK-ZCFIWIBFSA-N 0 0 116.160 0.140 40 0 ACABRN OC[C@H](O)C1CCC1 132820969 343905308 /nfs/dbraw/zinc/90/53/08/343905308.db2.gz LIIVVUDHEOLCEK-LURJTMIESA-N 0 0 116.160 0.140 40 0 ACABRN O=C1CCCN(CC(F)F)C1 134188039 343936175 /nfs/dbraw/zinc/93/61/75/343936175.db2.gz PNKGCMPQEOVMGB-UHFFFAOYSA-N 0 0 163.167 0.916 40 0 ACABRN Cc1cccc(F)c1S(N)(=O)=O 135064213 343954274 /nfs/dbraw/zinc/95/42/74/343954274.db2.gz NPMUFPNBUHGQOL-UHFFFAOYSA-N 0 0 189.211 0.782 40 0 ACABRN CCNC(=O)NCc1ccncc1 135730080 343967081 /nfs/dbraw/zinc/96/70/81/343967081.db2.gz WZFIHFBLNJSGNB-UHFFFAOYSA-N 0 0 179.223 0.901 40 0 ACABRN CCOCCNC(=S)NC(C)C 135792132 343967845 /nfs/dbraw/zinc/96/78/45/343967845.db2.gz UPBPGZLYXLWTNB-UHFFFAOYSA-N 0 0 190.312 0.895 40 0 ACABRN OCCCCC1COC1 138487545 343988749 /nfs/dbraw/zinc/98/87/49/343988749.db2.gz GRTIGISECOEBKA-UHFFFAOYSA-N 0 0 130.187 0.795 40 0 ACABRN C[n+]1cccc([O-])c1C=O 138405136 343989101 /nfs/dbraw/zinc/98/91/01/343989101.db2.gz FCIQXBNFGAKOAK-UHFFFAOYSA-O 0 0 138.146 0.029 40 0 ACABRN COC(=O)[C@H]1C[C@@H](CO)C1(C)C 138771326 343990498 /nfs/dbraw/zinc/99/04/98/343990498.db2.gz HGNLPBSEBMGOKI-NKWVEPMBSA-N 0 0 172.224 0.814 40 0 ACABRN COP(=O)(OC)N1CC1 139183977 343993668 /nfs/dbraw/zinc/99/36/68/343993668.db2.gz DMHKOPVTCRQVON-UHFFFAOYSA-N 0 0 151.102 0.703 40 0 ACABRN CC(C)n1ccc(C(N)=O)n1 140556262 344000460 /nfs/dbraw/zinc/00/04/60/344000460.db2.gz OCPOIRMFQOHQMG-UHFFFAOYSA-N 0 0 153.185 0.563 40 0 ACABRN CC(=O)N1CC(Oc2cccnc2)C1 140550841 344000584 /nfs/dbraw/zinc/00/05/84/344000584.db2.gz OIBSVUZRFPUBAJ-UHFFFAOYSA-N 0 0 192.218 0.691 40 0 ACABRN OCn1ccc(Br)n1 140779325 344001767 /nfs/dbraw/zinc/00/17/67/344001767.db2.gz QSYLNQAACHKFFR-UHFFFAOYSA-N 0 0 177.001 0.595 40 0 ACABRN O=C1NC[C@@H](O)c2cccn21 140820619 344002197 /nfs/dbraw/zinc/00/21/97/344002197.db2.gz MTCVDNWGJYZOSK-ZCFIWIBFSA-N 0 0 152.153 0.093 40 0 ACABRN Cc1cc(C(N)=O)co1 140914427 344002570 /nfs/dbraw/zinc/00/25/70/344002570.db2.gz JTYANDMCWCBSQR-UHFFFAOYSA-N 0 0 125.127 0.687 40 0 ACABRN COC(C)(OC)c1ccncn1 141023137 344002894 /nfs/dbraw/zinc/00/28/94/344002894.db2.gz JIDQHIJXVQWXEG-UHFFFAOYSA-N 0 0 168.196 0.942 40 0 ACABRN NC(=O)[C@@H]1CCCN1CC(F)(F)F 141037947 344003096 /nfs/dbraw/zinc/00/30/96/344003096.db2.gz RHLFDYJSVAYXRE-YFKPBYRVSA-N 0 0 196.172 0.498 40 0 ACABRN CC[C@H]1OCC1=O 141182040 344004072 /nfs/dbraw/zinc/00/40/72/344004072.db2.gz HNGLPBHYDHZTQD-RXMQYKEDSA-N 0 0 100.117 0.364 40 0 ACABRN CC(C)(C)n1ncc(O)cc1=O 141155890 344004296 /nfs/dbraw/zinc/00/42/96/344004296.db2.gz AIVTXBTVPFNYIW-UHFFFAOYSA-N 0 0 168.196 0.704 40 0 ACABRN CC[C@@H]1OCC1=O 141181867 344004315 /nfs/dbraw/zinc/00/43/15/344004315.db2.gz HNGLPBHYDHZTQD-YFKPBYRVSA-N 0 0 100.117 0.364 40 0 ACABRN COC(=O)c1cccc2c1C[C@@H](O)O2 141536239 344006219 /nfs/dbraw/zinc/00/62/19/344006219.db2.gz UISDDCDLKILLEF-VIFPVBQESA-N 0 0 194.186 0.727 40 0 ACABRN COC(=O)c1cccc2c1C[C@H](O)O2 141536054 344006273 /nfs/dbraw/zinc/00/62/73/344006273.db2.gz UISDDCDLKILLEF-SECBINFHSA-N 0 0 194.186 0.727 40 0 ACABRN Nc1cnc(Cl)cc1CO 141981637 344009116 /nfs/dbraw/zinc/00/91/16/344009116.db2.gz KGXIGQQKEOXLLS-UHFFFAOYSA-N 0 0 158.588 0.810 40 0 ACABRN OC[C@H]1C[C@@H]2CC[C@H]1O2 142122569 344010326 /nfs/dbraw/zinc/01/03/26/344010326.db2.gz VCNMKDHFISMVQL-DSYKOEDSSA-N 0 0 128.171 0.546 40 0 ACABRN NC(=[NH2+])Nc1ncccc1C(=O)[O-] 142241463 344011234 /nfs/dbraw/zinc/01/12/34/344011234.db2.gz ZNJNYXHZDZUPSO-UHFFFAOYSA-N 0 0 180.167 0.085 40 0 ACABRN O=C1C=CC(=O)N1CCCCCO 142419884 344012710 /nfs/dbraw/zinc/01/27/10/344012710.db2.gz YTIZONIKDWSRFR-UHFFFAOYSA-N 0 0 183.207 0.074 40 0 ACABRN O=C([C@@H](O)C(F)(F)F)N1CCCC1 142611884 344013336 /nfs/dbraw/zinc/01/33/36/344013336.db2.gz RQZXYWVKRSVBQX-RXMQYKEDSA-N 0 0 197.156 0.532 40 0 ACABRN C[C@@H]1Cc2nc(C(=O)[O-])sc2C[NH2+]1 142747837 344014237 /nfs/dbraw/zinc/01/42/37/344014237.db2.gz WPEXYCAQKTUYEW-SCSAIBSYSA-N 0 0 198.247 0.876 40 0 ACABRN C[C@H]1Cc2nc(C(=O)[O-])sc2C[NH2+]1 142748057 344014388 /nfs/dbraw/zinc/01/43/88/344014388.db2.gz WPEXYCAQKTUYEW-BYPYZUCNSA-N 0 0 198.247 0.876 40 0 ACABRN CS(=O)(=O)c1cccnc1F 143340475 344018431 /nfs/dbraw/zinc/01/84/31/344018431.db2.gz MRWRTYBRJLQSCU-UHFFFAOYSA-N 0 0 175.184 0.624 40 0 in-vitro ACABRN Cc1cc(NN)n(C)n1 143468777 344019442 /nfs/dbraw/zinc/01/94/42/344019442.db2.gz NBEGARRVBOLRNB-UHFFFAOYSA-N 0 0 126.163 0.014 40 0 ACABRN Cc1cnoc1CO 143584118 344020466 /nfs/dbraw/zinc/02/04/66/344020466.db2.gz PHIUTIQMBNSEBN-UHFFFAOYSA-N 0 0 113.116 0.475 40 0 ACABRN O=Cc1ccc([N+](=O)[O-])nc1 143587253 344020617 /nfs/dbraw/zinc/02/06/17/344020617.db2.gz FJIUIBAOGRIIDR-UHFFFAOYSA-N 0 0 152.109 0.802 40 0 ACABRN O=C1CCC2(COC2)C1 143817072 344022623 /nfs/dbraw/zinc/02/26/23/344022623.db2.gz CFNMFALMXPKZCQ-UHFFFAOYSA-N 0 0 126.155 0.756 40 0 ACABRN O=C1NC(=O)[C@]2(C[C@H]3CC[C@@H]2C3)N1 143855464 344022462 /nfs/dbraw/zinc/02/24/62/344022462.db2.gz WXMYOZGTBIDFEA-CCGCGBOQSA-N 0 0 180.207 0.385 40 0 ACABRN Cc1cn(C)c(NN)n1 144010199 344023381 /nfs/dbraw/zinc/02/33/81/344023381.db2.gz PHDGRWYYUUPLPB-UHFFFAOYSA-N 0 0 126.163 0.014 40 0 ACABRN Cc1ccnc([S@@](C)=O)n1 144099867 344024409 /nfs/dbraw/zinc/02/44/09/344024409.db2.gz MKVDBJLKCJEUTD-JTQLQIEISA-N 0 0 156.210 0.522 40 0 ACABRN Cc1ccnc([S@](C)=O)n1 144100106 344024753 /nfs/dbraw/zinc/02/47/53/344024753.db2.gz MKVDBJLKCJEUTD-SNVBAGLBSA-N 0 0 156.210 0.522 40 0 ACABRN Cc1ccn2ncc(CO)c2n1 144160000 344025047 /nfs/dbraw/zinc/02/50/47/344025047.db2.gz LPOXRVSIXKSDOC-UHFFFAOYSA-N 0 0 163.180 0.530 40 0 ACABRN CC(C)[C@@H]1OCC1=O 144165920 344025142 /nfs/dbraw/zinc/02/51/42/344025142.db2.gz VUZMYKBMBIIEIL-LURJTMIESA-N 0 0 114.144 0.610 40 0 ACABRN Cc1ccn2ncc(C=O)c2n1 144176963 344025250 /nfs/dbraw/zinc/02/52/50/344025250.db2.gz DZCCHGVOXAFCPF-UHFFFAOYSA-N 0 0 161.164 0.850 40 0 ACABRN CNC(=O)c1cnco1 144613328 344028025 /nfs/dbraw/zinc/02/80/25/344028025.db2.gz YKJFVDFPTHDPNO-UHFFFAOYSA-N 0 0 126.115 0.034 40 0 ACABRN CC(C)n1cc[nH]c(=O)c1=O 144565190 344028189 /nfs/dbraw/zinc/02/81/89/344028189.db2.gz TXZXBDHQIUALAS-UHFFFAOYSA-N 0 0 154.169 0.118 40 0 ACABRN C[C@@H](O)c1cocn1 144669278 344028294 /nfs/dbraw/zinc/02/82/94/344028294.db2.gz OWJPEVHMFUFTOE-SCSAIBSYSA-N 0 0 113.116 0.728 40 0 ACABRN C[C@H](O)c1cocn1 144669081 344028336 /nfs/dbraw/zinc/02/83/36/344028336.db2.gz OWJPEVHMFUFTOE-BYPYZUCNSA-N 0 0 113.116 0.728 40 0 ACABRN CC1([C@H]([NH3+])C(=O)[O-])CCOCC1 144704298 344028827 /nfs/dbraw/zinc/02/88/27/344028827.db2.gz XBLRXNXOWSIDAG-ZCFIWIBFSA-N 0 0 173.212 0.215 40 0 ACABRN CC1([C@@H]([NH3+])C(=O)[O-])CCOCC1 144704110 344028864 /nfs/dbraw/zinc/02/88/64/344028864.db2.gz XBLRXNXOWSIDAG-LURJTMIESA-N 0 0 173.212 0.215 40 0 ACABRN C[NH2+][C@@H]1CCOC[C@@H]1F 144824528 344029446 /nfs/dbraw/zinc/02/94/46/344029446.db2.gz KNIHUQZEHNEUHH-NTSWFWBYSA-N 0 0 133.166 0.333 40 0 ACABRN C=Cc1nccnc1N 145104320 344031434 /nfs/dbraw/zinc/03/14/34/344031434.db2.gz NAPRUFWHHKKWSM-UHFFFAOYSA-N 0 0 121.143 0.702 40 0 ACABRN O=C1NCNc2ccncc21 145590350 344034679 /nfs/dbraw/zinc/03/46/79/344034679.db2.gz VHKYIBHFIHGULA-UHFFFAOYSA-N 0 0 149.153 0.194 40 0 ACABRN Nc1cnn([C@H]2CC[C@@H](O)CC2)c1 146493245 344040761 /nfs/dbraw/zinc/04/07/61/344040761.db2.gz SEOVCKDZPLPWFS-KYZUINATSA-N 0 0 181.239 0.941 40 0 ACABRN Nc1cnn([C@H]2CC[C@H](O)CC2)c1 146517684 344041722 /nfs/dbraw/zinc/04/17/22/344041722.db2.gz SEOVCKDZPLPWFS-DTORHVGOSA-N 0 0 181.239 0.941 40 0 ACABRN COC(=O)c1ccc(N)c(CO)c1 147147992 344043267 /nfs/dbraw/zinc/04/32/67/344043267.db2.gz SNRVWCSXDWSJBP-UHFFFAOYSA-N 0 0 181.191 0.548 40 0 ACABRN CN1CC[C@@H](O)[C@@H](F)C1 147267983 344043488 /nfs/dbraw/zinc/04/34/88/344043488.db2.gz HYJMPMKNCACNOC-NTSWFWBYSA-N 0 0 133.166 0.021 40 0 ACABRN CN1CC[C@H](O)[C@@H](F)C1 147268205 344043660 /nfs/dbraw/zinc/04/36/60/344043660.db2.gz HYJMPMKNCACNOC-WDSKDSINSA-N 0 0 133.166 0.021 40 0 ACABRN Cc1ccc(CO)n1C 148227772 344051244 /nfs/dbraw/zinc/05/12/44/344051244.db2.gz WAFOLHCXZDBBES-UHFFFAOYSA-N 0 0 125.171 0.826 40 0 ACABRN CNC(=O)c1ccc2cnncc2c1 148458594 344054614 /nfs/dbraw/zinc/05/46/14/344054614.db2.gz YNYJGTQVWWPLSM-UHFFFAOYSA-N 0 0 187.202 0.989 40 0 ACABRN O=C1CC2(C1)OCCO2 148633752 344057279 /nfs/dbraw/zinc/05/72/79/344057279.db2.gz KARIQPWEPVPIQI-UHFFFAOYSA-N 0 0 128.127 0.092 40 0 ACABRN COC(=O)c1ccc2c(N)n[nH]c2c1 148812640 344059201 /nfs/dbraw/zinc/05/92/01/344059201.db2.gz JBNDPDJGDUNATA-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN O=C1C[C@H](c2cccc(O)c2)CN1 149127008 344062426 /nfs/dbraw/zinc/06/24/26/344062426.db2.gz DOSDNEYPPVONJR-QMMMGPOBSA-N 0 0 177.203 0.996 40 0 ACABRN O=C1C[C@@H](c2cccc(O)c2)CN1 149126806 344062541 /nfs/dbraw/zinc/06/25/41/344062541.db2.gz DOSDNEYPPVONJR-MRVPVSSYSA-N 0 0 177.203 0.996 40 0 ACABRN COc1ccc2[nH]c(=O)ccc2n1 149670550 344069588 /nfs/dbraw/zinc/06/95/88/344069588.db2.gz ATXOFVYUYUQWME-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN CCC1=C(C)C(=O)O[C@]1(C)O 149700512 344070227 /nfs/dbraw/zinc/07/02/27/344070227.db2.gz XBEZGQMLBRJUGB-QMMMGPOBSA-N 0 0 156.181 0.978 40 0 biogenic,in-vitro ACABRN COC(=O)c1ccc(C)n(C)c1=O 149707325 344070488 /nfs/dbraw/zinc/07/04/88/344070488.db2.gz VZNOBKUONZMASH-UHFFFAOYSA-N 0 0 181.191 0.480 40 0 ACABRN COC(=O)CCc1cnccn1 149781193 344071428 /nfs/dbraw/zinc/07/14/28/344071428.db2.gz LNPWCIMENREDQP-UHFFFAOYSA-N 0 0 166.180 0.582 40 0 ACABRN COC(=O)c1cccc(N(C)C)n1 149848896 344072077 /nfs/dbraw/zinc/07/20/77/344072077.db2.gz CLSMNRHKACVIAZ-UHFFFAOYSA-N 0 0 180.207 0.934 40 0 ACABRN COC(=O)c1cnc(C)c(N)c1 150062284 344076072 /nfs/dbraw/zinc/07/60/72/344076072.db2.gz PCCRBANAHKLKBU-UHFFFAOYSA-N 0 0 166.180 0.759 40 0 ACABRN Cn1ncc2c(=O)c(Cl)c[nH]c21 156989208 344098896 /nfs/dbraw/zinc/09/88/96/344098896.db2.gz QATRIJQJWBXKQF-UHFFFAOYSA-N 0 0 183.598 0.915 40 0 ACABRN C=CC(=O)NCCC(=O)NCC(C)C 158569494 344129127 /nfs/dbraw/zinc/12/91/27/344129127.db2.gz RKWQLFIAIYUJQX-UHFFFAOYSA-N 0 0 198.266 0.451 40 0 ACABRN CCc1nc([C@H]2COCCN2)no1 159502020 344146406 /nfs/dbraw/zinc/14/64/06/344146406.db2.gz CQXLOOPRZVDPQM-ZCFIWIBFSA-N 0 0 183.211 0.293 40 0 ACABRN CCc1nc([C@@H]2COCCN2)no1 159501886 344146589 /nfs/dbraw/zinc/14/65/89/344146589.db2.gz CQXLOOPRZVDPQM-LURJTMIESA-N 0 0 183.211 0.293 40 0 ACABRN Nc1ccc(OCC(F)F)nn1 160009292 344156782 /nfs/dbraw/zinc/15/67/82/344156782.db2.gz UOQGWWQTRRRWLO-UHFFFAOYSA-N 0 0 175.138 0.703 40 0 ACABRN O=c1cc(Cl)[nH]c(=O)n1C1CC1 160809398 344178414 /nfs/dbraw/zinc/17/84/14/344178414.db2.gz PWFSZXGUGONTDI-UHFFFAOYSA-N 0 0 186.598 0.525 40 0 ACABRN CON(C)C(=O)[C@H]1CO[C@H](C)C1 162164955 344204264 /nfs/dbraw/zinc/20/42/64/344204264.db2.gz ITPFCZLMPHHVBX-RNFRBKRXSA-N 0 0 173.212 0.431 40 0 ACABRN CON(C)C(=O)[C@@H]1CO[C@@H](C)C1 162164831 344204378 /nfs/dbraw/zinc/20/43/78/344204378.db2.gz ITPFCZLMPHHVBX-BQBZGAKWSA-N 0 0 173.212 0.431 40 0 ACABRN CON(C)C(=O)[C@@H]1CO[C@H](C)C1 162164713 344204398 /nfs/dbraw/zinc/20/43/98/344204398.db2.gz ITPFCZLMPHHVBX-RQJHMYQMSA-N 0 0 173.212 0.431 40 0 ACABRN CON(C)C(=O)[C@H]1CO[C@@H](C)C1 162165087 344204495 /nfs/dbraw/zinc/20/44/95/344204495.db2.gz ITPFCZLMPHHVBX-NKWVEPMBSA-N 0 0 173.212 0.431 40 0 ACABRN Cc1[nH]c(C)c2c(=O)[nH]cnc12 163658791 344226435 /nfs/dbraw/zinc/22/64/35/344226435.db2.gz WYBVDJXABAJEBQ-UHFFFAOYSA-N 0 0 163.180 0.868 40 0 ACABRN CC(C)Cc1nn(C)c(C(N)=O)c1N 164593148 344247542 /nfs/dbraw/zinc/24/75/42/344247542.db2.gz UJHDMDWBKLTXKL-UHFFFAOYSA-N 0 0 196.254 0.300 40 0 in-vitro ACABRN CC[C@H](O)COC1COC1 165615869 344266864 /nfs/dbraw/zinc/26/68/64/344266864.db2.gz BSNQRSDJPHJEOS-LURJTMIESA-N 0 0 146.186 0.173 40 0 ACABRN CN(N)c1cccc(F)n1 165995835 344273350 /nfs/dbraw/zinc/27/33/50/344273350.db2.gz JOGRESSFYTXEHC-UHFFFAOYSA-N 0 0 141.149 0.531 40 0 ACABRN CC1(C)CC[C@H](CNN)O1 166054953 344273718 /nfs/dbraw/zinc/27/37/18/344273718.db2.gz SSLKMIDLLAOYTF-ZCFIWIBFSA-N 0 0 144.218 0.407 40 0 ACABRN CC1(C)CC[C@@H](CNN)O1 166055079 344273763 /nfs/dbraw/zinc/27/37/63/344273763.db2.gz SSLKMIDLLAOYTF-LURJTMIESA-N 0 0 144.218 0.407 40 0 ACABRN CC(C)Cn1ccc(C(N)=O)n1 166444284 344281873 /nfs/dbraw/zinc/28/18/73/344281873.db2.gz QFFIYWGZEWCNGK-UHFFFAOYSA-N 0 0 167.212 0.638 40 0 ACABRN CC(C)Cn1nccc1C(N)=O 166445370 344282066 /nfs/dbraw/zinc/28/20/66/344282066.db2.gz CKDWDHZGCNLRPN-UHFFFAOYSA-N 0 0 167.212 0.638 40 0 ACABRN Cc1nc2cnccc2[nH]c1=O 166829087 344290184 /nfs/dbraw/zinc/29/01/84/344290184.db2.gz DHVODZREXYLNGL-UHFFFAOYSA-N 0 0 161.164 0.627 40 0 ACABRN CCCn1nccc1C(N)=O 167017129 344295323 /nfs/dbraw/zinc/29/53/23/344295323.db2.gz PPUYJUDRUUTRPR-UHFFFAOYSA-N 0 0 153.185 0.392 40 0 ACABRN Cc1cc(N2CCOCC2)nc(C)n1 167585959 344308547 /nfs/dbraw/zinc/30/85/47/344308547.db2.gz FNAPOGMKDIXHRC-UHFFFAOYSA-N 0 0 193.250 0.930 40 0 ACABRN Cc1cc(C(=O)C(O)O)ccc1F 167924535 344317041 /nfs/dbraw/zinc/31/70/41/344317041.db2.gz MRVOZWOFNZVNCA-UHFFFAOYSA-N 0 0 184.166 0.628 40 0 ACABRN OCc1nc(Br)co1 167987113 344318250 /nfs/dbraw/zinc/31/82/50/344318250.db2.gz SHDSHSFTSRYCSN-UHFFFAOYSA-N 0 0 177.985 0.929 40 0 ACABRN NNCC1CC(F)(F)C1 169277971 344350559 /nfs/dbraw/zinc/35/05/59/344350559.db2.gz WAPWAGBIFQXFOZ-UHFFFAOYSA-N 0 0 136.145 0.495 40 0 ACABRN CNC(=O)c1cc(C(C)=O)c[nH]1 170225038 344353263 /nfs/dbraw/zinc/35/32/63/344353263.db2.gz VXGMMMSTEYVTFT-UHFFFAOYSA-N 0 0 166.180 0.577 40 0 ACABRN NC(=O)C(=O)Nc1cccc(F)c1 170314808 344354080 /nfs/dbraw/zinc/35/40/80/344354080.db2.gz APTRICXXBZEYPN-UHFFFAOYSA-N 0 0 182.154 0.250 40 0 ACABRN C[C@@H]1CCCC[C@@H]1NC(=O)C(N)=O 170314651 344354129 /nfs/dbraw/zinc/35/41/29/344354129.db2.gz XNUXJNOUJDNCQZ-RQJHMYQMSA-N 0 0 184.239 0.167 40 0 ACABRN NC(=O)C(=O)NC1CCCCCC1 170314780 344354145 /nfs/dbraw/zinc/35/41/45/344354145.db2.gz CXHUJKUFKSFGFY-UHFFFAOYSA-N 0 0 184.239 0.311 40 0 ACABRN C[C@H]1CCCC[C@@H]1NC(=O)C(N)=O 170314654 344354162 /nfs/dbraw/zinc/35/41/62/344354162.db2.gz XNUXJNOUJDNCQZ-BQBZGAKWSA-N 0 0 184.239 0.167 40 0 ACABRN CC(C)CNC(=O)C(=O)N1CCCC1 170334485 344354266 /nfs/dbraw/zinc/35/42/66/344354266.db2.gz QPLMSBMXXVYUSF-UHFFFAOYSA-N 0 0 198.266 0.381 40 0 ACABRN C[C@@H]1CCCC[C@H]1NC(=O)C(N)=O 170314655 344354357 /nfs/dbraw/zinc/35/43/57/344354357.db2.gz XNUXJNOUJDNCQZ-RNFRBKRXSA-N 0 0 184.239 0.167 40 0 ACABRN CNC(=S)Nc1ncccc1O 196721532 344358845 /nfs/dbraw/zinc/35/88/45/344358845.db2.gz CIYYNYSVSXHBLX-UHFFFAOYSA-N 0 0 183.236 0.703 40 0 ACABRN Cc1nc(N(C)N)ccc1F 199546353 344361145 /nfs/dbraw/zinc/36/11/45/344361145.db2.gz SMCGTHMYIMSIRS-UHFFFAOYSA-N 0 0 155.176 0.839 40 0 ACABRN CN(N)c1ncccc1F 199543364 344361231 /nfs/dbraw/zinc/36/12/31/344361231.db2.gz DCPLIDBKHUSJTK-UHFFFAOYSA-N 0 0 141.149 0.531 40 0 ACABRN Cc1cnc(N(C)N)c(F)c1 199543298 344361314 /nfs/dbraw/zinc/36/13/14/344361314.db2.gz LKHPHFJYFOKROI-UHFFFAOYSA-N 0 0 155.176 0.839 40 0 ACABRN Cc1cc(F)cnc1N(C)N 199546323 344361357 /nfs/dbraw/zinc/36/13/57/344361357.db2.gz YSCWXNHOISIXBY-UHFFFAOYSA-N 0 0 155.176 0.839 40 0 ACABRN Cc1nc(N)ccc1[C@@H]1CNC(=O)C1 199782000 344361898 /nfs/dbraw/zinc/36/18/98/344361898.db2.gz TWZCYOGIPKFKSJ-ZETCQYMHSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc(N)cnc1[C@@H]1CNC(=O)C1 199780595 344361931 /nfs/dbraw/zinc/36/19/31/344361931.db2.gz REDNEAHALGDLGR-ZETCQYMHSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc([C@H]2CNC(=O)C2)ncc1N 199780929 344361971 /nfs/dbraw/zinc/36/19/71/344361971.db2.gz SDTBLDTYYSYPKF-SSDOTTSWSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1nc(N)ccc1[C@H]1CNC(=O)C1 199781982 344361987 /nfs/dbraw/zinc/36/19/87/344361987.db2.gz TWZCYOGIPKFKSJ-SSDOTTSWSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc(Cc2ncc[nH]2)c(=O)[nH]n1 199772930 344361991 /nfs/dbraw/zinc/36/19/91/344361991.db2.gz ZFPBNAQCWFCTKB-UHFFFAOYSA-N 0 0 190.206 0.392 40 0 ACABRN Cc1nc([C@@H]2CNC(=O)C2)ccc1N 199781202 344362002 /nfs/dbraw/zinc/36/20/02/344362002.db2.gz TZTWYTNHXCOTOM-ZETCQYMHSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc([C@@H]2CNC(=O)C2)cnc1N 199782384 344362026 /nfs/dbraw/zinc/36/20/26/344362026.db2.gz OTESYLUPJMBJNV-QMMMGPOBSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc([C@H]2CNC(=O)C2)cnc1N 199782359 344362032 /nfs/dbraw/zinc/36/20/32/344362032.db2.gz OTESYLUPJMBJNV-MRVPVSSYSA-N 0 0 191.234 0.576 40 0 ACABRN Cc1cc(Cc2ccc[nH]2)c(=O)[nH]n1 199803623 344362043 /nfs/dbraw/zinc/36/20/43/344362043.db2.gz KWBHLXQKRVEYEW-UHFFFAOYSA-N 0 0 189.218 0.997 40 0 ACABRN Cc1nc([C@H]2CNC(=O)C2)ccc1N 199781183 344362049 /nfs/dbraw/zinc/36/20/49/344362049.db2.gz TZTWYTNHXCOTOM-SSDOTTSWSA-N 0 0 191.234 0.576 40 0 ACABRN CC(C)[C@]1(C(=O)[O-])CCC[NH2+]1 200767151 344363479 /nfs/dbraw/zinc/36/34/79/344363479.db2.gz APLPDFBFHPXZBL-QMMMGPOBSA-N 0 0 157.213 0.849 40 0 ACABRN C[C@H]1CCC[C@@H](C)N1N1CC(=N)ON1 201528309 344365708 /nfs/dbraw/zinc/36/57/08/344365708.db2.gz CTIKDYCGSCFXDZ-OCAPTIKFSA-N 0 0 198.270 0.893 40 0 ACABRN Cc1noc(CN2CCCC2)n1 204226516 344369381 /nfs/dbraw/zinc/36/93/81/344369381.db2.gz VZWBKWNSDVFCPC-UHFFFAOYSA-N 0 0 167.212 0.974 40 0 ACABRN COC(=O)c1ccc(C(N)=O)cc1C 205303503 344371093 /nfs/dbraw/zinc/37/10/93/344371093.db2.gz ZGFRZRVNACLIQI-UHFFFAOYSA-N 0 0 193.202 0.881 40 0 ACABRN O=C1N[S@](=O)Nc2ccccc21 205392892 344371426 /nfs/dbraw/zinc/37/14/26/344371426.db2.gz YSLBRFGYNJSRDU-GFCCVEGCSA-N 0 0 182.204 0.421 40 0 ACABRN O=C1N[S@@](=O)Nc2ccccc21 205392876 344371525 /nfs/dbraw/zinc/37/15/25/344371525.db2.gz YSLBRFGYNJSRDU-LBPRGKRZSA-N 0 0 182.204 0.421 40 0 ACABRN CC(C)OC(=O)C1CC(=O)C1 205498644 344373697 /nfs/dbraw/zinc/37/36/97/344373697.db2.gz NMFKKFJNWCNMES-UHFFFAOYSA-N 0 0 156.181 0.917 40 0 ACABRN C[N@@H+]1CC[C@@H](n2cc(C(=O)[O-])cn2)C1 205685493 344374129 /nfs/dbraw/zinc/37/41/29/344374129.db2.gz VCPZXPCPJLNYFQ-MRVPVSSYSA-N 0 0 195.222 0.458 40 0 ACABRN C[N@@H+]1CC[C@H](n2cc(C(=O)[O-])cn2)C1 205685474 344374184 /nfs/dbraw/zinc/37/41/84/344374184.db2.gz VCPZXPCPJLNYFQ-QMMMGPOBSA-N 0 0 195.222 0.458 40 0 ACABRN O=c1[nH]cc2ccccc2c1O 205996957 344375068 /nfs/dbraw/zinc/37/50/68/344375068.db2.gz CZTZXJIPKHSKCT-SECBINFHSA-N 0 0 161.160 0.620 40 0 ACABRN O=C1CCN[C@@H](c2ccncc2)N1 206543804 344375558 /nfs/dbraw/zinc/37/55/58/344375558.db2.gz MDEUOIHERZKKNC-SECBINFHSA-N 0 0 177.207 0.190 40 0 ACABRN O=C1CCN[C@H](c2ccncc2)N1 206543843 344375604 /nfs/dbraw/zinc/37/56/04/344375604.db2.gz MDEUOIHERZKKNC-VIFPVBQESA-N 0 0 177.207 0.190 40 0 ACABRN O=c1cccnn1CC1CC1 209534718 344377081 /nfs/dbraw/zinc/37/70/81/344377081.db2.gz CLWCILNBLYAIIJ-UHFFFAOYSA-N 0 0 150.181 0.653 40 0 ACABRN OC[C@@H]1CCc2oncc2C1 211896254 344379029 /nfs/dbraw/zinc/37/90/29/344379029.db2.gz YVLZGVZJSBKCCG-ZCFIWIBFSA-N 0 0 153.181 0.772 40 0 ACABRN Nc1ccc(=O)n(C2CC2)c1 211855700 344379042 /nfs/dbraw/zinc/37/90/42/344379042.db2.gz KDCGQGNRATWADA-UHFFFAOYSA-N 0 0 150.181 0.765 40 0 ACABRN OC[C@H]1CCc2oncc2C1 211896177 344379180 /nfs/dbraw/zinc/37/91/80/344379180.db2.gz YVLZGVZJSBKCCG-LURJTMIESA-N 0 0 153.181 0.772 40 0 ACABRN COC(=O)[C@@]1(N)C[C@]12CCCOC2 213195106 344380688 /nfs/dbraw/zinc/38/06/88/344380688.db2.gz YJJAOAHABOZKOS-IUCAKERBSA-N 0 0 185.223 0.057 40 0 ACABRN COC(=O)[C@]1(N)C[C@]12CCCOC2 213195051 344380821 /nfs/dbraw/zinc/38/08/21/344380821.db2.gz YJJAOAHABOZKOS-DTWKUNHWSA-N 0 0 185.223 0.057 40 0 ACABRN COC(=O)[C@]1(N)C[C@@]12CCCOC2 213194940 344380842 /nfs/dbraw/zinc/38/08/42/344380842.db2.gz YJJAOAHABOZKOS-RKDXNWHRSA-N 0 0 185.223 0.057 40 0 ACABRN CS(=O)(=O)c1cc(C=O)ccn1 213184890 344380870 /nfs/dbraw/zinc/38/08/70/344380870.db2.gz SGFXZZRFKZMUJX-UHFFFAOYSA-N 0 0 185.204 0.298 40 0 ACABRN COC(=O)[C@@]1(N)C[C@@]12CCCOC2 213194992 344380963 /nfs/dbraw/zinc/38/09/63/344380963.db2.gz YJJAOAHABOZKOS-BDAKNGLRSA-N 0 0 185.223 0.057 40 0 ACABRN COC(=O)c1cc(N)cc2nc[nH]c12 213514892 344381170 /nfs/dbraw/zinc/38/11/70/344381170.db2.gz UXYQMISKWTUVMQ-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN OC12CC(C1)C2 214718501 344382693 /nfs/dbraw/zinc/38/26/93/344382693.db2.gz VXUWETRSZDNLTC-UHFFFAOYSA-N 0 0 84.118 0.531 40 0 ACABRN COC(=O)[C@@H]1CCc2cnoc2C1 215344396 344388239 /nfs/dbraw/zinc/38/82/39/344388239.db2.gz VRXFBMGUBPVYLY-ZCFIWIBFSA-N 0 0 181.191 0.953 40 0 ACABRN NC(=O)[C@H]1CCCN[C@H]1C(F)(F)F 215319298 344388372 /nfs/dbraw/zinc/38/83/72/344388372.db2.gz HTXWAGXPKJLORS-CRCLSJGQSA-N 0 0 196.172 0.402 40 0 ACABRN COC(=O)[C@@H]1CCc2oncc2C1 215359702 344388714 /nfs/dbraw/zinc/38/87/14/344388714.db2.gz CTMIIYPMKOJMDN-ZCFIWIBFSA-N 0 0 181.191 0.953 40 0 ACABRN COC(=O)[C@H]1CCc2oncc2C1 215359746 344388741 /nfs/dbraw/zinc/38/87/41/344388741.db2.gz CTMIIYPMKOJMDN-LURJTMIESA-N 0 0 181.191 0.953 40 0 ACABRN OC1CC2(CSC2)C1 215572632 344390212 /nfs/dbraw/zinc/39/02/12/344390212.db2.gz SPUDVYMESPGEQM-UHFFFAOYSA-N 0 0 130.212 0.874 40 0 ACABRN COC(=O)[C@H]1CC2(CC2)CN1 215676472 344391024 /nfs/dbraw/zinc/39/10/24/344391024.db2.gz FOLZIMOUVNPNOZ-ZCFIWIBFSA-N 0 0 155.197 0.302 40 0 ACABRN CCOC(=O)C(C)=C1COC1 216031355 344394651 /nfs/dbraw/zinc/39/46/51/344394651.db2.gz VSHJKTMCWDSHFH-UHFFFAOYSA-N 0 0 156.181 0.896 40 0 ACABRN Cc1ncccc1[C@H]1CNC(=O)C1 217519049 344402521 /nfs/dbraw/zinc/40/25/21/344402521.db2.gz RBDJUTADHPDOMQ-MRVPVSSYSA-N 0 0 176.219 0.994 40 0 ACABRN CC1(C)CCC[C@@H](C(=O)[O-])[NH2+]1 217579162 344403427 /nfs/dbraw/zinc/40/34/27/344403427.db2.gz OEVXQGQLAZASGF-LURJTMIESA-N 0 0 157.213 0.992 40 0 ACABRN CC1(C)CCC[C@H](C(=O)[O-])[NH2+]1 217579093 344403489 /nfs/dbraw/zinc/40/34/89/344403489.db2.gz OEVXQGQLAZASGF-ZCFIWIBFSA-N 0 0 157.213 0.992 40 0 ACABRN CNC(=O)C1C[C@@H]2CC[C@H](C1)C2O 217601035 344403775 /nfs/dbraw/zinc/40/37/75/344403775.db2.gz SVMNVUFSJWHRLQ-QPIHLSAKSA-N 0 0 183.251 0.530 40 0 ACABRN CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2O 217600775 344403790 /nfs/dbraw/zinc/40/37/90/344403790.db2.gz SWFRKIRTOKWFSU-BQKDNTBBSA-N 0 0 197.278 0.920 40 0 ACABRN COC1(OC)CC(=O)C1 217592654 344403863 /nfs/dbraw/zinc/40/38/63/344403863.db2.gz GXSQWVGLXXJVCA-UHFFFAOYSA-N 0 0 130.143 0.338 40 0 ACABRN COC(=O)Cc1cccc(OC)n1 217648625 344404114 /nfs/dbraw/zinc/40/41/14/344404114.db2.gz RSAZQXGQPHMNFK-UHFFFAOYSA-N 0 0 181.191 0.806 40 0 ACABRN C[C@H]1COc2c(CO)cnn2C1 217693358 344405199 /nfs/dbraw/zinc/40/51/99/344405199.db2.gz MFZBLSNMENHBCL-ZCFIWIBFSA-N 0 0 168.196 0.404 40 0 ACABRN CC[C@@]1(C(=O)[O-])CC[C@H]([NH3+])C1 217903699 344407905 /nfs/dbraw/zinc/40/79/05/344407905.db2.gz BCFBBBKNSCXNBT-POYBYMJQSA-N 0 0 157.213 0.979 40 0 ACABRN C[C@H]1C[C@@](C)(CO)C[C@@H]1O 217890063 344407941 /nfs/dbraw/zinc/40/79/41/344407941.db2.gz KABUWTLLELAVLS-BIIVOSGPSA-N 0 0 144.214 0.776 40 0 ACABRN CC[C@]1(C(=O)[O-])CC[C@H]([NH3+])C1 217903619 344408093 /nfs/dbraw/zinc/40/80/93/344408093.db2.gz BCFBBBKNSCXNBT-XPUUQOCRSA-N 0 0 157.213 0.979 40 0 ACABRN COCc1cc2c(N)ncnn2c1 218049972 344409187 /nfs/dbraw/zinc/40/91/87/344409187.db2.gz KSSDFXYGROOKDU-UHFFFAOYSA-N 0 0 178.195 0.458 40 0 ACABRN Cc1ccc2c(nnn2C)c1N 218256443 344410995 /nfs/dbraw/zinc/41/09/95/344410995.db2.gz YBKYJMYNQJZWIU-UHFFFAOYSA-N 0 0 162.196 0.859 40 0 ACABRN Cc1ccc2nn(C)nc2c1N 218256658 344411004 /nfs/dbraw/zinc/41/10/04/344411004.db2.gz IUVHKGOKGRCSOE-UHFFFAOYSA-N 0 0 162.196 0.859 40 0 ACABRN CC(C)n1ncc(CCO)n1 218259156 344411007 /nfs/dbraw/zinc/41/10/07/344411007.db2.gz NCPSZIWUSHSOQE-UHFFFAOYSA-N 0 0 155.201 0.394 40 0 ACABRN Cc1ccc2nnn(C)c2c1N 218256282 344411025 /nfs/dbraw/zinc/41/10/25/344411025.db2.gz ONFSFFMBCKMUFB-UHFFFAOYSA-N 0 0 162.196 0.859 40 0 ACABRN CC(C)n1ncc(CO)n1 218258345 344411056 /nfs/dbraw/zinc/41/10/56/344411056.db2.gz SZKUGFGRCZACKJ-UHFFFAOYSA-N 0 0 141.174 0.351 40 0 ACABRN CCCN1C(=O)CC[C@@H]1CCC(N)=O 218287691 344411058 /nfs/dbraw/zinc/41/10/58/344411058.db2.gz DSTBHOHQPWIFGR-QMMMGPOBSA-N 0 0 198.266 0.653 40 0 ACABRN CCn1ncc(CC(=O)OC)n1 218258903 344411069 /nfs/dbraw/zinc/41/10/69/344411069.db2.gz VGBMRPQKEYLHKJ-UHFFFAOYSA-N 0 0 169.184 0.014 40 0 ACABRN CCCN1C(=O)CC[C@H]1CCC(N)=O 218287741 344411124 /nfs/dbraw/zinc/41/11/24/344411124.db2.gz DSTBHOHQPWIFGR-MRVPVSSYSA-N 0 0 198.266 0.653 40 0 ACABRN COC(=O)[C@]12CCC(=O)C[C@H]1C2 218422487 344412228 /nfs/dbraw/zinc/41/22/28/344412228.db2.gz BOQQNXWUEPXJST-RCOVLWMOSA-N 0 0 168.192 0.919 40 0 ACABRN COC(=O)[C@@]12CCC(=O)C[C@@H]1C2 218422257 344412413 /nfs/dbraw/zinc/41/24/13/344412413.db2.gz BOQQNXWUEPXJST-HZGVNTEJSA-N 0 0 168.192 0.919 40 0 ACABRN Cc1ncc(C[NH2+][C@H](C)C(=O)[O-])cn1 218750020 344415797 /nfs/dbraw/zinc/41/57/97/344415797.db2.gz VMWAJWVCAFVBQA-ZCFIWIBFSA-N 0 0 195.222 0.348 40 0 ACABRN Cc1ncc(C[NH2+]CCC(=O)[O-])cn1 218771567 344416155 /nfs/dbraw/zinc/41/61/55/344416155.db2.gz GKIVFVIXNXCMDU-UHFFFAOYSA-N 0 0 195.222 0.349 40 0 ACABRN CC1=NNC(C)(C)C(=O)S1 218889334 344418038 /nfs/dbraw/zinc/41/80/38/344418038.db2.gz ICZHGHUBXWYZPB-UHFFFAOYSA-N 0 0 158.226 0.961 40 0 ACABRN CC1CSC(=N)N=N1 218892517 344418054 /nfs/dbraw/zinc/41/80/54/344418054.db2.gz XIKUXVBMIYORLR-UHFFFAOYSA-N 0 0 129.188 0.424 40 0 ACABRN CCc1cnc2c(=O)[nH]ncc2n1 218919026 344418180 /nfs/dbraw/zinc/41/81/80/344418180.db2.gz DUPAXWCEILVRPC-UHFFFAOYSA-N 0 0 176.179 0.276 40 0 ACABRN COC(=O)C(F)(F)[C@@H](C)O 219224686 344421402 /nfs/dbraw/zinc/42/14/02/344421402.db2.gz ZUAFVTJNIYIBNF-GSVOUGTGSA-N 0 0 154.112 0.176 40 0 ACABRN COC(=O)C(F)(F)[C@H](C)O 219224617 344421576 /nfs/dbraw/zinc/42/15/76/344421576.db2.gz ZUAFVTJNIYIBNF-VKHMYHEASA-N 0 0 154.112 0.176 40 0 ACABRN C[N@@H+]1C[C@@H](C(=O)[O-])OC(C)(C)C1 219443587 344423993 /nfs/dbraw/zinc/42/39/93/344423993.db2.gz QEAZTNFRUQGZAM-LURJTMIESA-N 0 0 173.212 0.180 40 0 ACABRN C[N@@H+]1C[C@H](C(=O)[O-])OC(C)(C)C1 219443510 344424204 /nfs/dbraw/zinc/42/42/04/344424204.db2.gz QEAZTNFRUQGZAM-ZCFIWIBFSA-N 0 0 173.212 0.180 40 0 ACABRN CO[C@H]1CC[C@@H]1CO 219578062 344425753 /nfs/dbraw/zinc/42/57/53/344425753.db2.gz JHHDZOQQIUJIBP-RITPCOANSA-N 0 0 116.160 0.404 40 0 ACABRN CO[C@@H]1CC[C@H]1CO 219578124 344425757 /nfs/dbraw/zinc/42/57/57/344425757.db2.gz JHHDZOQQIUJIBP-NTSWFWBYSA-N 0 0 116.160 0.404 40 0 ACABRN CO[C@@H]1CC[C@@H]1CO 219577976 344425778 /nfs/dbraw/zinc/42/57/78/344425778.db2.gz JHHDZOQQIUJIBP-PHDIDXHHSA-N 0 0 116.160 0.404 40 0 ACABRN CO[C@H]1CC[C@H]1CO 219578203 344425785 /nfs/dbraw/zinc/42/57/85/344425785.db2.gz JHHDZOQQIUJIBP-WDSKDSINSA-N 0 0 116.160 0.404 40 0 ACABRN CC(C)Cc1cc(=O)[nH]c(CO)n1 219778094 344428287 /nfs/dbraw/zinc/42/82/87/344428287.db2.gz CFNCMQQCJAPCRG-UHFFFAOYSA-N 0 0 182.223 0.461 40 0 ACABRN COc1cccc2[nH]ncc(=O)c12 220182708 344431025 /nfs/dbraw/zinc/43/10/25/344431025.db2.gz MAIXQAWVNZRFCJ-UHFFFAOYSA-N 0 0 176.175 0.932 40 0 ACABRN Cc1n[nH]c(CO)c1Br 220289440 344431485 /nfs/dbraw/zinc/43/14/85/344431485.db2.gz XOPRODJLWRXSDA-UHFFFAOYSA-N 0 0 191.028 0.973 40 0 ACABRN Cc1cc2n(n1)CCCO2 220432500 344432467 /nfs/dbraw/zinc/43/24/67/344432467.db2.gz IAYQYIACQLHQAE-UHFFFAOYSA-N 0 0 138.170 0.974 40 0 ACABRN Cc1ccnc(N)c1C(N)=O 220445264 344432841 /nfs/dbraw/zinc/43/28/41/344432841.db2.gz YAXQCYYAFIHRFQ-UHFFFAOYSA-N 0 0 151.169 0.071 40 0 ACABRN CN1C(=O)N/C(=C/c2ccco2)C1=O 220997019 344437387 /nfs/dbraw/zinc/43/73/87/344437387.db2.gz CXWWWUWGWKNCET-FNORWQNLSA-N 0 0 192.174 0.802 40 0 ACABRN CN1C(=O)N/C(=C/c2ccoc2)C1=O 220997381 344437421 /nfs/dbraw/zinc/43/74/21/344437421.db2.gz OCHCXKYPXUGEKW-QPJJXVBHSA-N 0 0 192.174 0.802 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2C(=O)CCCC[C@H]2[NH2+]1 220997466 344437535 /nfs/dbraw/zinc/43/75/35/344437535.db2.gz BFNMYWGGLKWBGS-RNJXMRFFSA-N 0 0 197.234 0.561 40 0 ACABRN O=Cc1ccc(CO)nc1 221197535 344439488 /nfs/dbraw/zinc/43/94/88/344439488.db2.gz OWOTXNPAASJZFG-UHFFFAOYSA-N 0 0 137.138 0.386 40 0 ACABRN CS(=O)(=O)N1CCC(F)(F)CC1 221419368 344442521 /nfs/dbraw/zinc/44/25/21/344442521.db2.gz FJTWOVAVNPYKOT-UHFFFAOYSA-N 0 0 199.222 0.677 40 0 ACABRN Cn1cnc(Br)cc1=O 222045012 344448445 /nfs/dbraw/zinc/44/84/45/344448445.db2.gz NJTNJZZADPVPJP-UHFFFAOYSA-N 0 0 189.012 0.543 40 0 ACABRN C[N@@H+]1CC2(CC2)C[C@@H]1C(=O)[O-] 222238296 344450631 /nfs/dbraw/zinc/45/06/31/344450631.db2.gz XZAVSDIZYROBLG-ZCFIWIBFSA-N 0 0 155.197 0.555 40 0 ACABRN CC(C)(CO)n1cc(N)cn1 224506577 344470211 /nfs/dbraw/zinc/47/02/11/344470211.db2.gz VXWAYRNIPLNCNN-UHFFFAOYSA-N 0 0 155.201 0.193 40 0 ACABRN Cc1nnc2c(N3CCC3)nccn12 222536682 344452779 /nfs/dbraw/zinc/45/27/79/344452779.db2.gz JKRFOPFXDIFNRK-UHFFFAOYSA-N 0 0 189.222 0.643 40 0 ACABRN CCOC(=O)[C@@H]1NCC=C1C 222599172 344453440 /nfs/dbraw/zinc/45/34/40/344453440.db2.gz HBDQWZXASDOJQD-SSDOTTSWSA-N 0 0 155.197 0.468 40 0 ACABRN CC1=C(N)C(C)(C)N(C)S1(=O)=O 222554132 344453548 /nfs/dbraw/zinc/45/35/48/344453548.db2.gz BQVLRKJXIMCKEX-UHFFFAOYSA-N 0 0 190.268 0.230 40 0 ACABRN CCOC(=O)[C@H]1NCC=C1C 222599101 344453565 /nfs/dbraw/zinc/45/35/65/344453565.db2.gz HBDQWZXASDOJQD-ZETCQYMHSA-N 0 0 155.197 0.468 40 0 ACABRN Cc1ncc(C(=O)NC(C)C)cn1 222585939 344453574 /nfs/dbraw/zinc/45/35/74/344453574.db2.gz WEYRFRRVYDRGQS-UHFFFAOYSA-N 0 0 179.223 0.923 40 0 ACABRN CCCNC(=O)c1cnc(C)nc1 222585853 344453595 /nfs/dbraw/zinc/45/35/95/344453595.db2.gz HHXBUSXIZQILPA-UHFFFAOYSA-N 0 0 179.223 0.925 40 0 ACABRN Cc1cc(CO)c(C)n1-n1cnnc1 223698211 344462036 /nfs/dbraw/zinc/46/20/36/344462036.db2.gz MJEQCRQGVJITQX-UHFFFAOYSA-N 0 0 192.222 0.500 40 0 ACABRN CCCCc1nnc(CO)o1 223765300 344463140 /nfs/dbraw/zinc/46/31/40/344463140.db2.gz XTPQXCNQBLBPIR-UHFFFAOYSA-N 0 0 156.185 0.905 40 0 ACABRN Cc1nc2ccc(N)cc2n1CCO 223768215 344463182 /nfs/dbraw/zinc/46/31/82/344463182.db2.gz GFDNUAHDGQLFPM-UHFFFAOYSA-N 0 0 191.234 0.919 40 0 ACABRN CC(C)Cc1nnc(CO)o1 223765072 344463196 /nfs/dbraw/zinc/46/31/96/344463196.db2.gz INZPBVNLWVISFT-UHFFFAOYSA-N 0 0 156.185 0.760 40 0 ACABRN CCCCCN1C=NC(=O)C1C(N)=O 223813265 344463618 /nfs/dbraw/zinc/46/36/18/344463618.db2.gz UNDVSIQRDSNNFE-UHFFFAOYSA-N 0 0 197.238 0.878 40 0 ACABRN COc1nc(SC)ncc1NN 224162049 344466155 /nfs/dbraw/zinc/46/61/55/344466155.db2.gz LYJJBUJZVAQNIL-UHFFFAOYSA-N 0 0 186.240 0.493 40 0 ACABRN CCC(=O)Nc1cnc(N(C)C)nc1 224244797 344467545 /nfs/dbraw/zinc/46/75/45/344467545.db2.gz RSHOFJIMPHPSCC-UHFFFAOYSA-N 0 0 194.238 0.891 40 0 ACABRN CC(C)n1cc(N)c(C(N)=O)n1 224452095 344469109 /nfs/dbraw/zinc/46/91/09/344469109.db2.gz MRHYOJHSQNUWGF-UHFFFAOYSA-N 0 0 168.200 0.145 40 0 ACABRN OC[C@@H]1C[C@H]1[C@@H]1CCOC1 224649065 344471622 /nfs/dbraw/zinc/47/16/22/344471622.db2.gz JUDJYAKENOLQAP-CSMHCCOUSA-N 0 0 142.198 0.651 40 0 ACABRN OC[C@@H]1C[C@@H]1[C@@H]1CCOC1 224649015 344471627 /nfs/dbraw/zinc/47/16/27/344471627.db2.gz JUDJYAKENOLQAP-GJMOJQLCSA-N 0 0 142.198 0.651 40 0 ACABRN C[C@H](O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 225098138 344476098 /nfs/dbraw/zinc/47/60/98/344476098.db2.gz NNYOABTZLCYYDN-JGVFFNPUSA-N 0 0 187.239 0.164 40 0 ACABRN COC(=O)c1ccnc2n[nH]cc12 225095770 344476168 /nfs/dbraw/zinc/47/61/68/344476168.db2.gz VNALUAYRSSZMJO-UHFFFAOYSA-N 0 0 177.163 0.745 40 0 ACABRN C[C@@H](O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 225098107 344476306 /nfs/dbraw/zinc/47/63/06/344476306.db2.gz NNYOABTZLCYYDN-HTQZYQBOSA-N 0 0 187.239 0.164 40 0 ACABRN Cc1ccc(C=O)n1-n1cnnc1 225154048 344477460 /nfs/dbraw/zinc/47/74/60/344477460.db2.gz VCDHPENOKWLVAS-UHFFFAOYSA-N 0 0 176.179 0.512 40 0 ACABRN Cc1cncc(N2CC[C@@H](O)C2)n1 225221293 344478270 /nfs/dbraw/zinc/47/82/70/344478270.db2.gz NLXLOOWOKKKSSL-MRVPVSSYSA-N 0 0 179.223 0.356 40 0 ACABRN CCC1(CC)NC(=S)N(C)N1 225352510 344479981 /nfs/dbraw/zinc/47/99/81/344479981.db2.gz PIPBLMGJNZMBGR-UHFFFAOYSA-N 0 0 173.285 0.827 40 0 ACABRN CNC(=O)c1cc(N)ccc1NC 225451019 344481670 /nfs/dbraw/zinc/48/16/70/344481670.db2.gz MCBIPJXLMOGGHJ-UHFFFAOYSA-N 0 0 179.223 0.670 40 0 ACABRN C[C@H](O)[C@H]1[C@@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H]1C 225467731 344481720 /nfs/dbraw/zinc/48/17/20/344481720.db2.gz OUGUROIBXKNTGI-JAJWTYFOSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@H](O)[C@@H]1[C@@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H]1C 225467662 344481753 /nfs/dbraw/zinc/48/17/53/344481753.db2.gz OUGUROIBXKNTGI-QQGCVABSSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@@H](O)[C@H]1[C@@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H]1C 225467695 344481817 /nfs/dbraw/zinc/48/18/17/344481817.db2.gz OUGUROIBXKNTGI-FMDGEEDCSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@@H](O)[C@@H]1[C@@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H]1C 225467628 344481936 /nfs/dbraw/zinc/48/19/36/344481936.db2.gz OUGUROIBXKNTGI-UIAUGNHASA-N 0 0 187.239 0.064 40 0 ACABRN CCn1ccnc1CN1CCOCC1 225522102 344482152 /nfs/dbraw/zinc/48/21/52/344482152.db2.gz MKNCYWOQDWOMRB-UHFFFAOYSA-N 0 0 195.266 0.735 40 0 ACABRN CNC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 225504474 344482173 /nfs/dbraw/zinc/48/21/73/344482173.db2.gz WHQJQNXRFYMTCY-RRKCRQDMSA-N 0 0 167.208 0.348 40 0 ACABRN CNC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 225504507 344482330 /nfs/dbraw/zinc/48/23/30/344482330.db2.gz WHQJQNXRFYMTCY-XVMARJQXSA-N 0 0 167.208 0.348 40 0 ACABRN CN(C)C(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 225504652 344482426 /nfs/dbraw/zinc/48/24/26/344482426.db2.gz LABKFAMZIOXOAP-RNJXMRFFSA-N 0 0 181.235 0.690 40 0 ACABRN [NH3+][C@H]1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2 225505230 344482584 /nfs/dbraw/zinc/48/25/84/344482584.db2.gz FDKRNUDLJGQKFB-UCROKIRRSA-N 0 0 155.197 0.444 40 0 ACABRN O=C([O-])[C@H]1CC[NH2+][C@H]2CCC[C@@H]21 225673061 344483912 /nfs/dbraw/zinc/48/39/12/344483912.db2.gz KARONYXSIZOSBJ-CSMHCCOUSA-N 0 0 169.224 0.849 40 0 ACABRN Cc1cc(CCO)c(C)nn1 225756391 344485853 /nfs/dbraw/zinc/48/58/53/344485853.db2.gz PLMHIYVULAWKEW-UHFFFAOYSA-N 0 0 152.197 0.628 40 0 ACABRN Cc1ncc(CCC(N)=O)s1 225748162 344485988 /nfs/dbraw/zinc/48/59/88/344485988.db2.gz CDAPKXPBUGRUNS-UHFFFAOYSA-N 0 0 170.237 0.869 40 0 ACABRN Nc1cnc(OC(F)(F)F)nc1 225769201 344486937 /nfs/dbraw/zinc/48/69/37/344486937.db2.gz TWSGCIMIOSVLFM-UHFFFAOYSA-N 0 0 179.101 0.957 40 0 ACABRN CCOC(=O)Cc1c(OC)n[nH]c1C 225792833 344487100 /nfs/dbraw/zinc/48/71/00/344487100.db2.gz HDSXSHKLRRNVKZ-UHFFFAOYSA-N 0 0 198.222 0.832 40 0 ACABRN C[C@]12CC[C@H](O)[C@H](C1)C(=O)N2 225796499 344487512 /nfs/dbraw/zinc/48/75/12/344487512.db2.gz XXHUIIKOCGONGK-HAFWLYHUSA-N 0 0 155.197 0.036 40 0 ACABRN CC(=O)N1C[C@H]2C[C@]1(C)CCC2=O 225797269 344487487 /nfs/dbraw/zinc/48/74/87/344487487.db2.gz NXQUOPOFVUNHAN-SCZZXKLOSA-N 0 0 181.235 0.976 40 0 ACABRN CC(=O)N1C[C@H]2C[C@]1(C)CC[C@@H]2O 225797446 344487502 /nfs/dbraw/zinc/48/75/02/344487502.db2.gz GLLBKCIHHHKWOP-UTLUCORTSA-N 0 0 183.251 0.768 40 0 ACABRN CC(=O)N1C[C@@H]2C[C@@]1(C)CCC2=O 225797210 344487536 /nfs/dbraw/zinc/48/75/36/344487536.db2.gz NXQUOPOFVUNHAN-WCBMZHEXSA-N 0 0 181.235 0.976 40 0 ACABRN C[C@]12CC=C[C@H](C1)C(=O)N2 225796785 344487540 /nfs/dbraw/zinc/48/75/40/344487540.db2.gz GQZFPJCEBAWPSK-SVRRBLITSA-N 0 0 137.182 0.841 40 0 ACABRN C[C@]12CCC(=O)[C@H](C1)C(=O)N2 225796405 344487547 /nfs/dbraw/zinc/48/75/47/344487547.db2.gz OHLJRKVSDZPKAZ-XNCJUZBTSA-N 0 0 153.181 0.244 40 0 ACABRN CC(=O)N1C[C@@H]2C[C@@]1(C)CC[C@@H]2O 225797389 344487550 /nfs/dbraw/zinc/48/75/50/344487550.db2.gz GLLBKCIHHHKWOP-LPEHRKFASA-N 0 0 183.251 0.768 40 0 ACABRN CC(=O)N1C[C@H]2C[C@@H]1CC[C@@H]2O 225797322 344487556 /nfs/dbraw/zinc/48/75/56/344487556.db2.gz LBGXVTSSIXTWTH-VGMNWLOBSA-N 0 0 169.224 0.378 40 0 ACABRN COC(=O)[C@H]1C[C@@H]2CC(=O)N(C)[C@H]1C2 225802723 344487763 /nfs/dbraw/zinc/48/77/63/344487763.db2.gz CJEFZYLOPXMVPG-FXQIFTODSA-N 0 0 197.234 0.416 40 0 ACABRN COC(=O)[C@@H]1C[C@@H]2CC(=O)N(C)[C@H]1C2 225802699 344487766 /nfs/dbraw/zinc/48/77/66/344487766.db2.gz CJEFZYLOPXMVPG-RNJXMRFFSA-N 0 0 197.234 0.416 40 0 ACABRN COC(=O)[C@]12CC[C@H](CC(=O)N1)C2 225802445 344487791 /nfs/dbraw/zinc/48/77/91/344487791.db2.gz YREWDFATJGPKHR-HZGVNTEJSA-N 0 0 183.207 0.218 40 0 ACABRN Cc1cc(C=O)c(C)n1NC=O 226033485 344490919 /nfs/dbraw/zinc/49/09/19/344490919.db2.gz SHMQQJJAXLNGAH-UHFFFAOYSA-N 0 0 166.180 0.617 40 0 ACABRN O=C1CNC(=O)N1[C@H]1CCSC1 226053159 344491172 /nfs/dbraw/zinc/49/11/72/344491172.db2.gz FTBMUPMVCANDNQ-YFKPBYRVSA-N 0 0 186.236 0.044 40 0 ACABRN O=C1CNC(=O)N1[C@@H]1CCSC1 226053147 344491183 /nfs/dbraw/zinc/49/11/83/344491183.db2.gz FTBMUPMVCANDNQ-RXMQYKEDSA-N 0 0 186.236 0.044 40 0 ACABRN Cc1ccccc1CNC(=O)C(N)=O 226197922 344494443 /nfs/dbraw/zinc/49/44/43/344494443.db2.gz NRDVNXRSCHRFIT-UHFFFAOYSA-N 0 0 192.218 0.097 40 0 ACABRN CNc1ccc(N(C)C)c(C(N)=O)c1 226279536 344497577 /nfs/dbraw/zinc/49/75/77/344497577.db2.gz YMCJAUYBNHKJEW-UHFFFAOYSA-N 0 0 193.250 0.893 40 0 ACABRN CCc1nnc2sc(NN)nn12 226299825 344498136 /nfs/dbraw/zinc/49/81/36/344498136.db2.gz NQBCOTICQIWOBL-UHFFFAOYSA-N 0 0 184.228 0.034 40 0 ACABRN OC[C@@H]1C[C@H]1[C@@H]1CCCO1 227077354 344521738 /nfs/dbraw/zinc/52/17/38/344521738.db2.gz XDDQGESXGHHYMG-RNJXMRFFSA-N 0 0 142.198 0.794 40 0 ACABRN OC[C@@H]1C[C@@H]1[C@@H]1CCCO1 227077347 344521821 /nfs/dbraw/zinc/52/18/21/344521821.db2.gz XDDQGESXGHHYMG-FXQIFTODSA-N 0 0 142.198 0.794 40 0 ACABRN C[N@@H+]1C[C@H]2C[C@@]2(C(=O)[O-])C1 227731649 344545990 /nfs/dbraw/zinc/54/59/90/344545990.db2.gz AICGDXIQDWDUFG-IYSWYEEDSA-N 0 0 141.170 0.023 40 0 ACABRN CC(C)Cn1cc[nH]c(=O)c1=O 227935786 344551233 /nfs/dbraw/zinc/55/12/33/344551233.db2.gz UBJADORVSNCNPQ-UHFFFAOYSA-N 0 0 168.196 0.605 40 0 ACABRN O=C1NCC[C@H]2C=CC([N+](=O)[O-])=C[C@H]12 230477728 344636653 /nfs/dbraw/zinc/63/66/53/344636653.db2.gz DMTMLBCHALXLBD-SVRRBLITSA-N 0 0 194.190 0.469 40 0 ACABRN CS(=O)(=O)c1ccnc(F)c1 230568246 344637594 /nfs/dbraw/zinc/63/75/94/344637594.db2.gz SWRUFPDJXXOKAY-UHFFFAOYSA-N 0 0 175.184 0.624 40 0 ACABRN COC(=O)[C@@H]1C(=O)CCO[C@H]1C 231190558 344649555 /nfs/dbraw/zinc/64/95/55/344649555.db2.gz IBIYLCSKIMLZCD-FSPLSTOPSA-N 0 0 172.180 0.154 40 0 ACABRN COC(=O)[C@@H]1C(=O)CCO[C@@H]1C 231190547 344649559 /nfs/dbraw/zinc/64/95/59/344649559.db2.gz IBIYLCSKIMLZCD-VDTYLAMSSA-N 0 0 172.180 0.154 40 0 ACABRN Nc1c(=O)ccn2ccccc12 231426748 344653443 /nfs/dbraw/zinc/65/34/43/344653443.db2.gz MRPJDUAUPHDSDN-UHFFFAOYSA-O 0 0 161.184 0.713 40 0 ACABRN COC(=O)c1cnc(C)c(O)c1 231434653 344653498 /nfs/dbraw/zinc/65/34/98/344653498.db2.gz HUNUSCGHLLVBEH-UHFFFAOYSA-N 0 0 167.164 0.882 40 0 ACABRN CCc1nnc2n1NC=CS2 231539212 344654181 /nfs/dbraw/zinc/65/41/81/344654181.db2.gz JDRQOBXCOZWDLT-UHFFFAOYSA-N 0 0 168.225 0.780 40 0 ACABRN CCn1cc(C[NH2+]CCCCO)cn1 234223829 344715522 /nfs/dbraw/zinc/71/55/22/344715522.db2.gz VMMCIFWNDOXHKK-UHFFFAOYSA-N 0 0 197.282 0.765 40 0 ACABRN COCCn1cnc(CO)c1 234768653 344727044 /nfs/dbraw/zinc/72/70/44/344727044.db2.gz UJUGIYJXKFRZIE-UHFFFAOYSA-N 0 0 156.185 0.022 40 0 ACABRN C[C@@]1(O)CCN(c2cncc(N)c2)C1 235391573 344747409 /nfs/dbraw/zinc/74/74/09/344747409.db2.gz UPKNHDKTYRJPMV-SNVBAGLBSA-N 0 0 193.250 0.625 40 0 ACABRN C[C@]1(O)CCN(c2cncc(N)c2)C1 235779879 344766484 /nfs/dbraw/zinc/76/64/84/344766484.db2.gz UPKNHDKTYRJPMV-JTQLQIEISA-N 0 0 193.250 0.625 40 0 ACABRN Cn1cnc(-c2cc(N)n[nH]2)c1 236105230 344773931 /nfs/dbraw/zinc/77/39/31/344773931.db2.gz FNYJUYYVPAZRHK-UHFFFAOYSA-N 0 0 163.184 0.392 40 0 ACABRN Cn1cnc(-c2cc(N)on2)c1 236105277 344774022 /nfs/dbraw/zinc/77/40/22/344774022.db2.gz JYQFZVGFGKSASC-UHFFFAOYSA-N 0 0 164.168 0.657 40 0 ACABRN Cn1cnc(-c2cc(N)n(C)n2)c1 236105245 344774160 /nfs/dbraw/zinc/77/41/60/344774160.db2.gz GTFAVJYFSIOGBA-UHFFFAOYSA-N 0 0 177.211 0.403 40 0 ACABRN Nc1ncnc(N)c1Cl 236360715 344782812 /nfs/dbraw/zinc/78/28/12/344782812.db2.gz CVBCOSJATJIKNK-UHFFFAOYSA-N 0 0 144.565 0.294 40 0 ACABRN OCc1cn(C[C@H]2CCCO2)cn1 236506838 344786872 /nfs/dbraw/zinc/78/68/72/344786872.db2.gz ILXPNHRJQYFPKV-SECBINFHSA-N 0 0 182.223 0.554 40 0 ACABRN OCc1cn(C[C@@H]2CCCO2)cn1 236506815 344787068 /nfs/dbraw/zinc/78/70/68/344787068.db2.gz ILXPNHRJQYFPKV-VIFPVBQESA-N 0 0 182.223 0.554 40 0 ACABRN CC(=O)c1cncnc1N 238154755 344794642 /nfs/dbraw/zinc/79/46/42/344794642.db2.gz DEANCHPYKIXONZ-UHFFFAOYSA-N 0 0 137.142 0.261 40 0 ACABRN CC1(CO)N=N1 238173690 344794847 /nfs/dbraw/zinc/79/48/47/344794847.db2.gz RIFDUEMPDUTSHB-UHFFFAOYSA-N 0 0 86.094 0.161 40 0 ACABRN CC1(C)OC(C)(C)C1O 238169124 344794947 /nfs/dbraw/zinc/79/49/47/344794947.db2.gz IYQQTOVQSMJYPR-UHFFFAOYSA-N 0 0 130.187 0.935 40 0 ACABRN CCOC(=O)c1cc(F)cnc1N 238257725 344797223 /nfs/dbraw/zinc/79/72/23/344797223.db2.gz CBWWBCIOCIMACS-UHFFFAOYSA-N 0 0 184.170 0.980 40 0 ACABRN CCOC(=O)[C@H]1CNCc2ccnn21 238266043 344797957 /nfs/dbraw/zinc/79/79/57/344797957.db2.gz YJMGWULEYFVEMV-MRVPVSSYSA-N 0 0 195.222 0.091 40 0 ACABRN CCOC(=O)c1cccnc1CO 238268242 344798111 /nfs/dbraw/zinc/79/81/11/344798111.db2.gz KROQWMABGUAJFD-UHFFFAOYSA-N 0 0 181.191 0.751 40 0 ACABRN CCOC(=O)[C@]1(C(N)=O)CC1(C)C 238284255 344799060 /nfs/dbraw/zinc/79/90/60/344799060.db2.gz SOUKCLBGZSUXLA-SECBINFHSA-N 0 0 185.223 0.451 40 0 ACABRN COC(=O)c1c(C)nc(=O)[nH]c1C 238322343 344800618 /nfs/dbraw/zinc/80/06/18/344800618.db2.gz ZNCOGQITVSLMMO-UHFFFAOYSA-N 0 0 182.179 0.173 40 0 ACABRN COC(=O)C[C@H]1C[NH2+]CCC1(F)F 238372711 344803517 /nfs/dbraw/zinc/80/35/17/344803517.db2.gz PPCDKINVHZQHJK-LURJTMIESA-N 0 0 193.193 0.794 40 0 ACABRN Cc1ccnc2c(C=O)cnn12 238474907 344808365 /nfs/dbraw/zinc/80/83/65/344808365.db2.gz REKGUJUNZZAFAC-UHFFFAOYSA-N 0 0 161.164 0.850 40 0 ACABRN Cc1ccnc2c(CO)cnn12 238474996 344808415 /nfs/dbraw/zinc/80/84/15/344808415.db2.gz QHGISFPCWNMKJH-UHFFFAOYSA-N 0 0 163.180 0.530 40 0 ACABRN Cc1cc(C(F)(F)F)nc(N)[n+]1[O-] 238496406 344809334 /nfs/dbraw/zinc/80/93/34/344809334.db2.gz JTPMJVVPBDSMAT-UHFFFAOYSA-N 0 0 193.128 0.624 40 0 ACABRN Cc1cc2c(CO)ncnc2[nH]1 238500807 344809679 /nfs/dbraw/zinc/80/96/79/344809679.db2.gz UFIAWFXLZCQIBV-UHFFFAOYSA-N 0 0 163.180 0.759 40 0 ACABRN O=c1nncc2cc[nH]c(Cl)c1-2 238522735 344810470 /nfs/dbraw/zinc/81/04/70/344810470.db2.gz XOIKZNTWIWCJEE-UHFFFAOYSA-N 0 0 181.582 0.972 40 0 ACABRN O=Cc1[nH]nc2ncnc(Cl)c12 238526302 344810967 /nfs/dbraw/zinc/81/09/67/344810967.db2.gz POGQFWRXIHZDJI-UHFFFAOYSA-N 0 0 182.570 0.819 40 0 ACABRN Cn1c(=O)ccc2ccc(N)nc21 238524708 344810983 /nfs/dbraw/zinc/81/09/83/344810983.db2.gz YFOBNTOXXZZBGR-UHFFFAOYSA-N 0 0 175.191 0.516 40 0 ACABRN Cc1cc(-c2cc(N)n[nH]2)nn1C 238530723 344811370 /nfs/dbraw/zinc/81/13/70/344811370.db2.gz MEKNITNATXVVKG-UHFFFAOYSA-N 0 0 177.211 0.701 40 0 ACABRN Cc1nnc(-c2ccc(O)cc2)nn1 238546838 344812098 /nfs/dbraw/zinc/81/20/98/344812098.db2.gz WQYZHGNJBULAME-UHFFFAOYSA-N 0 0 188.190 0.948 40 0 ACABRN [NH3+]C1C[C@@H]2CC[C@H](C1)C2C(=O)[O-] 238550254 344812604 /nfs/dbraw/zinc/81/26/04/344812604.db2.gz AVGPNLMOMLMFLI-XEDAXZNXSA-N 0 0 169.224 0.835 40 0 ACABRN Cc1c[nH]c2ncnc(CO)c12 238558024 344812948 /nfs/dbraw/zinc/81/29/48/344812948.db2.gz DGVDSSWLMQYYAN-UHFFFAOYSA-N 0 0 163.180 0.759 40 0 ACABRN NNc1cccc2c[nH]nc12 238582357 344814255 /nfs/dbraw/zinc/81/42/55/344814255.db2.gz ACHCMHDOPRBAIH-UHFFFAOYSA-N 0 0 148.169 0.849 40 0 ACABRN [NH3+]C1(C(=O)[O-])CC(C(F)(F)F)C1 238608069 344815320 /nfs/dbraw/zinc/81/53/20/344815320.db2.gz LYMKAFXTEMWUOU-UHFFFAOYSA-N 0 0 183.129 0.741 40 0 ACABRN O=C1COC[C@H](c2cccnc2)N1 238622439 344816038 /nfs/dbraw/zinc/81/60/38/344816038.db2.gz TVFRVIIQZIYFKE-MRVPVSSYSA-N 0 0 178.191 0.269 40 0 ACABRN O=C1COC[C@@H](c2cccnc2)N1 238621772 344816105 /nfs/dbraw/zinc/81/61/05/344816105.db2.gz TVFRVIIQZIYFKE-QMMMGPOBSA-N 0 0 178.191 0.269 40 0 ACABRN [NH3+]Cc1c[nH]c2nc[nH]c(=O)c12 238627339 344816232 /nfs/dbraw/zinc/81/62/32/344816232.db2.gz HKYGPKHJNDVECS-UHFFFAOYSA-N 0 0 164.168 0.122 40 0 ACABRN O=Cc1ncnc2cnccc12 238684743 344818962 /nfs/dbraw/zinc/81/89/62/344818962.db2.gz UUDBHMJLHHNDPW-UHFFFAOYSA-N 0 0 159.148 0.837 40 0 ACABRN O=c1ccc(CO)c(Cl)[nH]1 238726718 344822118 /nfs/dbraw/zinc/82/21/18/344822118.db2.gz VJMMHIGZXPVQKZ-UHFFFAOYSA-N 0 0 159.572 0.933 40 0 ACABRN CCOC(=O)[C@@]1(C(N)=O)CC1(C)C 238797583 344822855 /nfs/dbraw/zinc/82/28/55/344822855.db2.gz SOUKCLBGZSUXLA-VIFPVBQESA-N 0 0 185.223 0.451 40 0 ACABRN CCOC(=O)[C@@]12CC[C@@H](CN1)OC2 238797929 344822867 /nfs/dbraw/zinc/82/28/67/344822867.db2.gz JUFCCVUWKCYZOJ-CBAPKCEASA-N 0 0 185.223 0.071 40 0 ACABRN Cc1nn(C)c(F)c1CO 238850858 344823342 /nfs/dbraw/zinc/82/33/42/344823342.db2.gz DAKZLYXIKSGOKI-UHFFFAOYSA-N 0 0 144.149 0.360 40 0 ACABRN C[N@@H+]1CC[C@@H]2[C@H](C1)[C@H]2C(=O)[O-] 242554660 344825061 /nfs/dbraw/zinc/82/50/61/344825061.db2.gz MRZXXVOLZJSEDN-VQVTYTSYSA-N 0 0 155.197 0.269 40 0 ACABRN CCC(=O)N1CC[C@@H](n2nccn2)C1 240122438 344824757 /nfs/dbraw/zinc/82/47/57/344824757.db2.gz VZKDLOWWJZSUMT-MRVPVSSYSA-N 0 0 194.238 0.462 40 0 ACABRN C[C@H](O)[C@@H]1[C@H](C)[NH2+][C@H](C(=O)[O-])[C@@H]1C 242592428 344825007 /nfs/dbraw/zinc/82/50/07/344825007.db2.gz OUGUROIBXKNTGI-LQOSVEJXSA-N 0 0 187.239 0.064 40 0 ACABRN Cc1nn(C)c(C)c1[C@@H](O)CCO 242547695 344825074 /nfs/dbraw/zinc/82/50/74/344825074.db2.gz KSMNWZGBYXDPJZ-QMMMGPOBSA-N 0 0 184.239 0.453 40 0 ACABRN OCC[C@H](O)c1ccn(CC2CC2)n1 242548088 344825102 /nfs/dbraw/zinc/82/51/02/344825102.db2.gz LCFAIOALELDONH-JTQLQIEISA-N 0 0 196.250 0.709 40 0 ACABRN OCC[C@@H](O)c1ccn(CC2CC2)n1 242548089 344825133 /nfs/dbraw/zinc/82/51/33/344825133.db2.gz LCFAIOALELDONH-SNVBAGLBSA-N 0 0 196.250 0.709 40 0 ACABRN C[C@H](O)[C@@H]1[C@H](C)[NH2+][C@@H](C(=O)[O-])[C@H]1C 242592426 344825151 /nfs/dbraw/zinc/82/51/51/344825151.db2.gz OUGUROIBXKNTGI-DMHSOCPYSA-N 0 0 187.239 0.064 40 0 ACABRN C[N@@H+]1CC[C@@H]2[C@H](C1)[C@@H]2C(=O)[O-] 242554658 344825258 /nfs/dbraw/zinc/82/52/58/344825258.db2.gz MRZXXVOLZJSEDN-DSYKOEDSSA-N 0 0 155.197 0.269 40 0 ACABRN C[C@H](O)[C@@H]1[C@H](C)[NH2+][C@H](C(=O)[O-])[C@H]1C 242592429 344825448 /nfs/dbraw/zinc/82/54/48/344825448.db2.gz OUGUROIBXKNTGI-WXUMCUSRSA-N 0 0 187.239 0.064 40 0 ACABRN C[C@]1(O)COCC[C@]12CCCO2 242688566 344825731 /nfs/dbraw/zinc/82/57/31/344825731.db2.gz VSWYXMDMEPRAKO-DTWKUNHWSA-N 0 0 172.224 0.707 40 0 ACABRN C[C@@]1(O)COCC[C@]12CCCO2 242688568 344825748 /nfs/dbraw/zinc/82/57/48/344825748.db2.gz VSWYXMDMEPRAKO-RKDXNWHRSA-N 0 0 172.224 0.707 40 0 ACABRN C[C@@]1(O)COCC[C@@]12CCCO2 242688565 344825755 /nfs/dbraw/zinc/82/57/55/344825755.db2.gz VSWYXMDMEPRAKO-BDAKNGLRSA-N 0 0 172.224 0.707 40 0 ACABRN CC(C)(C)NC(=S)Nn1cnnc1 244058345 344826161 /nfs/dbraw/zinc/82/61/61/344826161.db2.gz TXGLELJPUNJFAF-UHFFFAOYSA-N 0 0 199.283 0.495 40 0 ACABRN OC[C@@H]1C[C@H]1[C@H]1CCCO1 251524731 344855708 /nfs/dbraw/zinc/85/57/08/344855708.db2.gz XDDQGESXGHHYMG-XLPZGREQSA-N 0 0 142.198 0.794 40 0 ACABRN OC[C@@H]1C[C@@H]1[C@H]1CCCO1 251524718 344855811 /nfs/dbraw/zinc/85/58/11/344855811.db2.gz XDDQGESXGHHYMG-BIIVOSGPSA-N 0 0 142.198 0.794 40 0 ACABRN OCc1cn(C2CCC2)nn1 256054948 344939910 /nfs/dbraw/zinc/93/99/10/344939910.db2.gz YLUMSDAFAPDWKA-UHFFFAOYSA-N 0 0 153.185 0.495 40 0 ACABRN CC(C)Cn1ccc([C@@H](O)CCO)n1 252487322 344899303 /nfs/dbraw/zinc/89/93/03/344899303.db2.gz HUGUTNGCCDLFHW-JTQLQIEISA-N 0 0 198.266 0.955 40 0 ACABRN CC(C)Cn1ccc([C@H](O)CCO)n1 252487323 344899331 /nfs/dbraw/zinc/89/93/31/344899331.db2.gz HUGUTNGCCDLFHW-SNVBAGLBSA-N 0 0 198.266 0.955 40 0 ACABRN O=C1COCC[C@@]12CCCO2 252492754 344899628 /nfs/dbraw/zinc/89/96/28/344899628.db2.gz MVCAMUSSACGJOA-QMMMGPOBSA-N 0 0 156.181 0.525 40 0 ACABRN O=C1COCC[C@]12CCCO2 252492753 344899815 /nfs/dbraw/zinc/89/98/15/344899815.db2.gz MVCAMUSSACGJOA-MRVPVSSYSA-N 0 0 156.181 0.525 40 0 ACABRN CC(C)n1ncc(C=O)c1N 252489504 344899889 /nfs/dbraw/zinc/89/98/89/344899889.db2.gz JSBHWFIKHJTGPQ-UHFFFAOYSA-N 0 0 153.185 0.859 40 0 ACABRN CCn1cc(C)nc1CO 252514832 344900517 /nfs/dbraw/zinc/90/05/17/344900517.db2.gz FABQIOUUMTYOTM-UHFFFAOYSA-N 0 0 140.186 0.704 40 0 ACABRN CCn1nccc1[C@@H](O)CCO 252508380 344900575 /nfs/dbraw/zinc/90/05/75/344900575.db2.gz XMIOZCBUYNEPRA-QMMMGPOBSA-N 0 0 170.212 0.319 40 0 ACABRN CCCn1ccc([C@H](O)CCO)n1 252508147 344900661 /nfs/dbraw/zinc/90/06/61/344900661.db2.gz XEJDPQQBEFGJCL-SECBINFHSA-N 0 0 184.239 0.709 40 0 ACABRN CCn1nccc1[C@H](O)CCO 252508379 344900832 /nfs/dbraw/zinc/90/08/32/344900832.db2.gz XMIOZCBUYNEPRA-MRVPVSSYSA-N 0 0 170.212 0.319 40 0 ACABRN CCCn1ccc([C@@H](O)CCO)n1 252508148 344900907 /nfs/dbraw/zinc/90/09/07/344900907.db2.gz XEJDPQQBEFGJCL-VIFPVBQESA-N 0 0 184.239 0.709 40 0 ACABRN CON(C)C(=O)c1cc(C)c[nH]c1=O 253536403 344934757 /nfs/dbraw/zinc/93/47/57/344934757.db2.gz PHYKDRKZPLYMKK-UHFFFAOYSA-N 0 0 196.206 0.729 40 0 ACABRN Nc1nc2nc[nH]c(=O)c2cc1Cl 253536269 344934672 /nfs/dbraw/zinc/93/46/72/344934672.db2.gz MKPZFTKEEXOUIW-UHFFFAOYSA-N 0 0 196.597 0.966 40 0 ACABRN Nc1nc(OC2CCC2)cc(=O)[nH]1 253536162 344934725 /nfs/dbraw/zinc/93/47/25/344934725.db2.gz JTDFNLVJNJTRBN-UHFFFAOYSA-N 0 0 181.195 0.696 40 0 ACABRN COc1ccnc2c(=O)[nH]cnc12 253535997 344934734 /nfs/dbraw/zinc/93/47/34/344934734.db2.gz AFXHVOMWGGXBBT-UHFFFAOYSA-N 0 0 177.163 0.739 40 0 ACABRN CON(C)C(=O)c1c(C)cc[nH]c1=O 253536011 344934752 /nfs/dbraw/zinc/93/47/52/344934752.db2.gz CBGZDOFXECPXGX-UHFFFAOYSA-N 0 0 196.206 0.729 40 0 ACABRN O=c1cc(CF)[nH]cc1O 253536335 344934782 /nfs/dbraw/zinc/93/47/82/344934782.db2.gz NFUVHBJPGNNDNC-UHFFFAOYSA-N 0 0 143.117 0.962 40 0 ACABRN C[N@@H+]1CC2(CCC2)C[C@H]1C(=O)[O-] 256049590 344936952 /nfs/dbraw/zinc/93/69/52/344936952.db2.gz AOPASRGFVRMCHR-ZETCQYMHSA-N 0 0 169.224 0.945 40 0 ACABRN COC(=O)[C@]1(NC(C)=O)CC1(C)C 256049611 344937002 /nfs/dbraw/zinc/93/70/02/344937002.db2.gz AQQGUGPXWDWPBA-SECBINFHSA-N 0 0 185.223 0.464 40 0 ACABRN CON(C)C(=O)[C@@H]1C[C@H](C)CO1 256050148 344937021 /nfs/dbraw/zinc/93/70/21/344937021.db2.gz CXYZOIUKEBKMGV-BQBZGAKWSA-N 0 0 173.212 0.431 40 0 ACABRN CON(C)C(=O)[C@@H]1COCC1(C)C 256049844 344937052 /nfs/dbraw/zinc/93/70/52/344937052.db2.gz BSAZCPGHEVVZFZ-ZETCQYMHSA-N 0 0 187.239 0.679 40 0 ACABRN CC[C@@]1(C)C[C@@]12C(=O)N=CNC2=O 256050043 344937063 /nfs/dbraw/zinc/93/70/63/344937063.db2.gz CKLZAMPGGBRSTO-QMMMGPOBSA-N 0 0 180.207 0.478 40 0 ACABRN CON(C)C(=O)[C@H]1COCC1(C)C 256049843 344937094 /nfs/dbraw/zinc/93/70/94/344937094.db2.gz BSAZCPGHEVVZFZ-SSDOTTSWSA-N 0 0 187.239 0.679 40 0 ACABRN CCCOc1nn(C)cc1CO 256049691 344937136 /nfs/dbraw/zinc/93/71/36/344937136.db2.gz AZQQQMGJDVXHJH-UHFFFAOYSA-N 0 0 170.212 0.701 40 0 ACABRN Cc1nn2c(c1N)OCCC2 256049725 344937146 /nfs/dbraw/zinc/93/71/46/344937146.db2.gz BDIVZWYTQHRCKE-UHFFFAOYSA-N 0 0 153.185 0.556 40 0 ACABRN C[N@@H+]1CC2(CCC2)C[C@@H]1C(=O)[O-] 256049589 344937152 /nfs/dbraw/zinc/93/71/52/344937152.db2.gz AOPASRGFVRMCHR-SSDOTTSWSA-N 0 0 169.224 0.945 40 0 ACABRN CON(C)C(=O)[C@H]1C[C@@H](C)CO1 256050150 344937183 /nfs/dbraw/zinc/93/71/83/344937183.db2.gz CXYZOIUKEBKMGV-RNFRBKRXSA-N 0 0 173.212 0.431 40 0 ACABRN CC[C@]1(C)C[C@@]12C(=O)N=CNC2=O 256050042 344937210 /nfs/dbraw/zinc/93/72/10/344937210.db2.gz CKLZAMPGGBRSTO-MRVPVSSYSA-N 0 0 180.207 0.478 40 0 ACABRN O=Cc1nccc(OC2COC2)n1 256049918 344937252 /nfs/dbraw/zinc/93/72/52/344937252.db2.gz BYVIONAATFCFFF-UHFFFAOYSA-N 0 0 180.163 0.067 40 0 ACABRN CON(C)C(=O)[C@H]1C[C@H](C)CO1 256050149 344937259 /nfs/dbraw/zinc/93/72/59/344937259.db2.gz CXYZOIUKEBKMGV-NKWVEPMBSA-N 0 0 173.212 0.431 40 0 ACABRN CON(C)C(=O)[C@@H]1C[C@@H](C)CO1 256050151 344937306 /nfs/dbraw/zinc/93/73/06/344937306.db2.gz CXYZOIUKEBKMGV-RQJHMYQMSA-N 0 0 173.212 0.431 40 0 ACABRN COc1c(C)c(C(C)=O)nn1C 256050608 344937485 /nfs/dbraw/zinc/93/74/85/344937485.db2.gz FSRMYXSVHBBQOR-UHFFFAOYSA-N 0 0 168.196 0.940 40 0 ACABRN CCOC(=O)[C@@H]1CC2(CC2)CN1 256050888 344937565 /nfs/dbraw/zinc/93/75/65/344937565.db2.gz GWUNCPVCIYBRIV-ZETCQYMHSA-N 0 0 169.224 0.692 40 0 ACABRN OCc1cc(C2CCOCC2)n[nH]1 256050486 344937579 /nfs/dbraw/zinc/93/75/79/344937579.db2.gz FEUPGTYDRRMMAI-UHFFFAOYSA-N 0 0 182.223 0.796 40 0 ACABRN CC(C)Cn1ncc(O)cc1=O 256050448 344937597 /nfs/dbraw/zinc/93/75/97/344937597.db2.gz FBANGSDBBBANHH-UHFFFAOYSA-N 0 0 168.196 0.605 40 0 ACABRN CC1(C)CCO[C@H]1CNN 256050301 344937605 /nfs/dbraw/zinc/93/76/05/344937605.db2.gz DOAGHFMMSIKPTM-LURJTMIESA-N 0 0 144.218 0.265 40 0 ACABRN NC(=[NH2+])N1CCC[C@H](CC(=O)[O-])C1 256050921 344937685 /nfs/dbraw/zinc/93/76/85/344937685.db2.gz HADJIOMRSWOZIB-ZCFIWIBFSA-N 0 0 185.227 0.067 40 0 ACABRN COCc1cn(C)nc1OC 256050660 344937688 /nfs/dbraw/zinc/93/76/88/344937688.db2.gz GAUHRPSSXASTIF-UHFFFAOYSA-N 0 0 156.185 0.575 40 0 ACABRN CC1(C)CCO[C@@H]1CNN 256050302 344937741 /nfs/dbraw/zinc/93/77/41/344937741.db2.gz DOAGHFMMSIKPTM-ZCFIWIBFSA-N 0 0 144.218 0.265 40 0 ACABRN CSc1nnc2c(N)ncnc2n1 256050927 344937742 /nfs/dbraw/zinc/93/77/42/344937742.db2.gz HAPZZFPLRDZFGO-UHFFFAOYSA-N 0 0 194.223 0.119 40 0 ACABRN CC[C@@]1(C)CC1(CO)CO 256050436 344937746 /nfs/dbraw/zinc/93/77/46/344937746.db2.gz FABGWQMSQVAMNG-ZETCQYMHSA-N 0 0 144.214 0.777 40 0 ACABRN CC(C)n1ncc(O)cc1=O 256050430 344937758 /nfs/dbraw/zinc/93/77/58/344937758.db2.gz DZTBDIJABLRYQI-UHFFFAOYSA-N 0 0 154.169 0.530 40 0 ACABRN CON(C)C(=O)[C@@H]1OCCC1(C)C 256050843 344937763 /nfs/dbraw/zinc/93/77/63/344937763.db2.gz GSADUGXKEHJJEZ-ZETCQYMHSA-N 0 0 187.239 0.821 40 0 ACABRN NC(=[NH2+])N1CCC[C@@H](CC(=O)[O-])C1 256050920 344937774 /nfs/dbraw/zinc/93/77/74/344937774.db2.gz HADJIOMRSWOZIB-LURJTMIESA-N 0 0 185.227 0.067 40 0 ACABRN CON(C)C(=O)[C@H]1OCCC1(C)C 256050842 344937775 /nfs/dbraw/zinc/93/77/75/344937775.db2.gz GSADUGXKEHJJEZ-SSDOTTSWSA-N 0 0 187.239 0.821 40 0 ACABRN CCOC(=O)[C@@]1(C(N)=O)C[C@]1(C)CC 256051650 344938043 /nfs/dbraw/zinc/93/80/43/344938043.db2.gz KAPLRLOFKOGGDD-UWVGGRQHSA-N 0 0 199.250 0.841 40 0 ACABRN Cc1nn2c(c1N)OC[C@H](F)C2 256051519 344938074 /nfs/dbraw/zinc/93/80/74/344938074.db2.gz JLPJDRBKLSDXIF-RXMQYKEDSA-N 0 0 171.175 0.504 40 0 ACABRN CC[C@]1(C)C[C@@]12NC(=O)NC2=O 256051590 344938081 /nfs/dbraw/zinc/93/80/81/344938081.db2.gz JTULRJNSOWQMND-SFYZADRCSA-N 0 0 168.196 0.385 40 0 ACABRN CC[C@@]1(C)C[C@@]12NC(=O)NC2=O 256051591 344938085 /nfs/dbraw/zinc/93/80/85/344938085.db2.gz JTULRJNSOWQMND-YUMQZZPRSA-N 0 0 168.196 0.385 40 0 ACABRN CCOC(=O)[C@@]1(C(N)=O)C[C@@]1(C)CC 256051652 344938089 /nfs/dbraw/zinc/93/80/89/344938089.db2.gz KAPLRLOFKOGGDD-ZJUUUORDSA-N 0 0 199.250 0.841 40 0 ACABRN CN1C(=O)[C@@H](N)[C@]1(C)c1ccncc1 256051090 344938094 /nfs/dbraw/zinc/93/80/94/344938094.db2.gz HQVLNVUSYNQIMR-SCZZXKLOSA-N 0 0 191.234 0.096 40 0 ACABRN CC[C@@]1(C)C[C@]1(N)C(=O)OC 256051234 344938110 /nfs/dbraw/zinc/93/81/10/344938110.db2.gz IIGPNXATCIXAKG-YUMQZZPRSA-N 0 0 157.213 0.677 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@]1(C)c1ccncc1 256051089 344938135 /nfs/dbraw/zinc/93/81/35/344938135.db2.gz HQVLNVUSYNQIMR-PSASIEDQSA-N 0 0 191.234 0.096 40 0 ACABRN Nc1ccc2c(c1)OC[C@@H](O)CO2 256051491 344938147 /nfs/dbraw/zinc/93/81/47/344938147.db2.gz JJDGUEMXNNSDSW-ZETCQYMHSA-N 0 0 181.191 0.401 40 0 ACABRN Nc1ccc2c(c1)OC[C@H](O)CO2 256051490 344938170 /nfs/dbraw/zinc/93/81/70/344938170.db2.gz JJDGUEMXNNSDSW-SSDOTTSWSA-N 0 0 181.191 0.401 40 0 ACABRN CCOC(=O)[C@]1(C(N)=O)C[C@]1(C)CC 256051651 344938173 /nfs/dbraw/zinc/93/81/73/344938173.db2.gz KAPLRLOFKOGGDD-VHSXEESVSA-N 0 0 199.250 0.841 40 0 ACABRN CC[C@@]1(C)C[C@]12NC(=O)NC2=O 256051589 344938178 /nfs/dbraw/zinc/93/81/78/344938178.db2.gz JTULRJNSOWQMND-JGVFFNPUSA-N 0 0 168.196 0.385 40 0 ACABRN CN1C(=O)[C@H](N)[C@@]1(C)c1ccncc1 256051091 344938182 /nfs/dbraw/zinc/93/81/82/344938182.db2.gz HQVLNVUSYNQIMR-WCBMZHEXSA-N 0 0 191.234 0.096 40 0 ACABRN CC[C@]1(C)C[C@]1(N)C(=O)OC 256051233 344938208 /nfs/dbraw/zinc/93/82/08/344938208.db2.gz IIGPNXATCIXAKG-SFYZADRCSA-N 0 0 157.213 0.677 40 0 ACABRN CN1C(=O)[C@H](N)[C@]1(C)c1ccncc1 256051092 344938229 /nfs/dbraw/zinc/93/82/29/344938229.db2.gz HQVLNVUSYNQIMR-WPRPVWTQSA-N 0 0 191.234 0.096 40 0 ACABRN CN1C(=O)[C@H](N)[C@]1(C)c1cccs1 256051513 344938253 /nfs/dbraw/zinc/93/82/53/344938253.db2.gz JLFQTLDGYDZUEU-CBAPKCEASA-N 0 0 196.275 0.763 40 0 ACABRN Cc1nn2c(c1N)OC[C@@H](F)C2 256051520 344938276 /nfs/dbraw/zinc/93/82/76/344938276.db2.gz JLPJDRBKLSDXIF-YFKPBYRVSA-N 0 0 171.175 0.504 40 0 ACABRN CN1C(=O)[C@@H](N)[C@]1(C)c1cccs1 256051512 344938300 /nfs/dbraw/zinc/93/83/00/344938300.db2.gz JLFQTLDGYDZUEU-APPZFPTMSA-N 0 0 196.275 0.763 40 0 ACABRN CON(C)C(=O)[C@H]1CCOC1(C)C 256051737 344938484 /nfs/dbraw/zinc/93/84/84/344938484.db2.gz KJSPKPBGUQZBKN-SSDOTTSWSA-N 0 0 187.239 0.821 40 0 ACABRN CC[C@@]1(C)C[C@]1(NC(C)=O)C(=O)OC 256051984 344938506 /nfs/dbraw/zinc/93/85/06/344938506.db2.gz LKFJLHACJHFHKV-UWVGGRQHSA-N 0 0 199.250 0.854 40 0 ACABRN Cn1cc([S@@](C)(=N)=O)cn1 256052268 344938568 /nfs/dbraw/zinc/93/85/68/344938568.db2.gz MQKGYZXFTJNQMF-JTQLQIEISA-N 0 0 159.214 0.456 40 0 ACABRN Cn1cc([S@](C)(=N)=O)cn1 256052269 344938577 /nfs/dbraw/zinc/93/85/77/344938577.db2.gz MQKGYZXFTJNQMF-SNVBAGLBSA-N 0 0 159.214 0.456 40 0 ACABRN Nc1ncncc1NCC1CC1 256052461 344938664 /nfs/dbraw/zinc/93/86/64/344938664.db2.gz NKXXVBBSABCLBF-UHFFFAOYSA-N 0 0 164.212 0.881 40 0 ACABRN CC[C@]1(C)C[C@]1(NC(C)=O)C(=O)OC 256051986 344938668 /nfs/dbraw/zinc/93/86/68/344938668.db2.gz LKFJLHACJHFHKV-ZJUUUORDSA-N 0 0 199.250 0.854 40 0 ACABRN CC[S@@](=N)(=O)c1cnn(C)c1 256052116 344938690 /nfs/dbraw/zinc/93/86/90/344938690.db2.gz LZDVXDDHQBTPPJ-LLVKDONJSA-N 0 0 173.241 0.846 40 0 ACABRN CON(C)C(=O)[C@@H]1COC[C@H]1C 256052424 344938740 /nfs/dbraw/zinc/93/87/40/344938740.db2.gz NFRVYWBMUASWCM-RNFRBKRXSA-N 0 0 173.212 0.289 40 0 ACABRN CC[S@](=N)(=O)c1cnn(C)c1 256052117 344938742 /nfs/dbraw/zinc/93/87/42/344938742.db2.gz LZDVXDDHQBTPPJ-NSHDSACASA-N 0 0 173.241 0.846 40 0 ACABRN CON(C)C(=O)[C@@H]1CCOC1(C)C 256051738 344938775 /nfs/dbraw/zinc/93/87/75/344938775.db2.gz KJSPKPBGUQZBKN-ZETCQYMHSA-N 0 0 187.239 0.821 40 0 ACABRN CC[C@@]1(C)C[C@@]1(NC(C)=O)C(=O)OC 256051985 344938777 /nfs/dbraw/zinc/93/87/77/344938777.db2.gz LKFJLHACJHFHKV-VHSXEESVSA-N 0 0 199.250 0.854 40 0 ACABRN CC(C)COc1nn(C)cc1CO 256051852 344938779 /nfs/dbraw/zinc/93/87/79/344938779.db2.gz KTHCFVBEEBXEMT-UHFFFAOYSA-N 0 0 184.239 0.947 40 0 ACABRN CON(C)C(=O)[C@H]1COC[C@@H]1C 256052422 344938782 /nfs/dbraw/zinc/93/87/82/344938782.db2.gz NFRVYWBMUASWCM-BQBZGAKWSA-N 0 0 173.212 0.289 40 0 ACABRN CON(C)C(=O)[C@@H]1COC[C@@H]1C 256052423 344938795 /nfs/dbraw/zinc/93/87/95/344938795.db2.gz NFRVYWBMUASWCM-NKWVEPMBSA-N 0 0 173.212 0.289 40 0 ACABRN CON(C)C(=O)[C@H]1COC[C@H]1C 256052425 344938816 /nfs/dbraw/zinc/93/88/16/344938816.db2.gz NFRVYWBMUASWCM-RQJHMYQMSA-N 0 0 173.212 0.289 40 0 ACABRN CC[C@]1(C)C[C@@]1(NC(C)=O)C(=O)OC 256051983 344938818 /nfs/dbraw/zinc/93/88/18/344938818.db2.gz LKFJLHACJHFHKV-NXEZZACHSA-N 0 0 199.250 0.854 40 0 ACABRN Nc1nc(=O)c2c([nH]1)N[C@H](C1CC1)C2 256053306 344938955 /nfs/dbraw/zinc/93/89/55/344938955.db2.gz QXMBJAVVEAPQSE-LURJTMIESA-N 0 0 192.222 0.511 40 0 ACABRN CC[C@]1(C)C[C@]1([NH3+])C(=O)[O-] 256052997 344939014 /nfs/dbraw/zinc/93/90/14/344939014.db2.gz PPDKKMDHICBBHJ-RQJHMYQMSA-N 0 0 143.186 0.589 40 0 ACABRN Nc1cnn2c1OC[C@H](F)C2 256053356 344939018 /nfs/dbraw/zinc/93/90/18/344939018.db2.gz RCSHYMXSOMIMHC-SCSAIBSYSA-N 0 0 157.148 0.196 40 0 ACABRN Nc1nc(=O)c2c([nH]1)N[C@@H](C1CC1)C2 256053307 344939031 /nfs/dbraw/zinc/93/90/31/344939031.db2.gz QXMBJAVVEAPQSE-ZCFIWIBFSA-N 0 0 192.222 0.511 40 0 ACABRN Nc1cnn2c1OC[C@@H](F)C2 256053355 344939065 /nfs/dbraw/zinc/93/90/65/344939065.db2.gz RCSHYMXSOMIMHC-BYPYZUCNSA-N 0 0 157.148 0.196 40 0 ACABRN CC[C@]1(C)C[C@@]1([NH3+])C(=O)[O-] 256052996 344939077 /nfs/dbraw/zinc/93/90/77/344939077.db2.gz PPDKKMDHICBBHJ-RNFRBKRXSA-N 0 0 143.186 0.589 40 0 ACABRN S=C1C=NN2CCCOC12 256052728 344939137 /nfs/dbraw/zinc/93/91/37/344939137.db2.gz OKPFUVPWCZOOCE-UHFFFAOYSA-N 0 0 156.210 0.954 40 0 ACABRN CC[C@@]1(C)C[C@]1([NH3+])C(=O)[O-] 256052994 344939189 /nfs/dbraw/zinc/93/91/89/344939189.db2.gz PPDKKMDHICBBHJ-BQBZGAKWSA-N 0 0 143.186 0.589 40 0 ACABRN CC(C)Nc1cncnc1N 256053925 344939490 /nfs/dbraw/zinc/93/94/90/344939490.db2.gz UETYCAHIZNVXND-UHFFFAOYSA-N 0 0 152.201 0.879 40 0 ACABRN CC(C)n1nnc2[nH]c(=O)[nH]c(=O)c21 256053141 344939245 /nfs/dbraw/zinc/93/92/45/344939245.db2.gz QEZBGFILHXXVID-UHFFFAOYSA-N 0 0 195.182 0.213 40 0 ACABRN CC[C@@]1(C)C[C@@]1([NH3+])C(=O)[O-] 256052995 344939280 /nfs/dbraw/zinc/93/92/80/344939280.db2.gz PPDKKMDHICBBHJ-NKWVEPMBSA-N 0 0 143.186 0.589 40 0 ACABRN O=Cc1nccc(OCC(F)F)n1 256052544 344939286 /nfs/dbraw/zinc/93/92/86/344939286.db2.gz NTKJJOKZQCOLRD-UHFFFAOYSA-N 0 0 188.133 0.933 40 0 ACABRN CON(C)C(=O)[C@H]1CC(C)(C)CO1 256053510 344939376 /nfs/dbraw/zinc/93/93/76/344939376.db2.gz RSKGHHCVMCKDIV-SSDOTTSWSA-N 0 0 187.239 0.821 40 0 ACABRN Nc1cnn(CF)c1 256053531 344939388 /nfs/dbraw/zinc/93/93/88/344939388.db2.gz RUUSERSQTSBSIF-UHFFFAOYSA-N 0 0 115.111 0.392 40 0 ACABRN CC(C)Oc1nn(C)cc1CO 256054096 344939406 /nfs/dbraw/zinc/93/94/06/344939406.db2.gz UXHPUBWUHXAERZ-UHFFFAOYSA-N 0 0 170.212 0.700 40 0 ACABRN COC(=O)[C@H](F)C(=O)C(C)C 256053664 344939411 /nfs/dbraw/zinc/93/94/11/344939411.db2.gz SIIWBJYLOHZPNY-RXMQYKEDSA-N 0 0 162.160 0.723 40 0 ACABRN CN1C(=O)[C@H](N)[C@@]1(C)c1ccco1 256053436 344939449 /nfs/dbraw/zinc/93/94/49/344939449.db2.gz RLZCRYFMEMOHIW-IONNQARKSA-N 0 0 180.207 0.294 40 0 ACABRN CN1C(=O)[C@H](N)[C@]1(C)c1ccco1 256053435 344939522 /nfs/dbraw/zinc/93/95/22/344939522.db2.gz RLZCRYFMEMOHIW-CBAPKCEASA-N 0 0 180.207 0.294 40 0 ACABRN CN1C(=O)[C@@H](N)[C@@]1(C)c1ccco1 256053437 344939616 /nfs/dbraw/zinc/93/96/16/344939616.db2.gz RLZCRYFMEMOHIW-VXNVDRBHSA-N 0 0 180.207 0.294 40 0 ACABRN COCCOc1nn(C)cc1C=O 256053419 344939673 /nfs/dbraw/zinc/93/96/73/344939673.db2.gz RKKFQSDFHMCBBG-UHFFFAOYSA-N 0 0 184.195 0.258 40 0 ACABRN CCOc1nn(C)cc1C=O 256053532 344939682 /nfs/dbraw/zinc/93/96/82/344939682.db2.gz RUZLNHPGTLWUDT-UHFFFAOYSA-N 0 0 154.169 0.631 40 0 ACABRN CON(C)C(=O)[C@@H]1CC(C)(C)CO1 256053511 344939694 /nfs/dbraw/zinc/93/96/94/344939694.db2.gz RSKGHHCVMCKDIV-ZETCQYMHSA-N 0 0 187.239 0.821 40 0 ACABRN COC(=O)[C@@H](F)C(=O)C(C)C 256053665 344939710 /nfs/dbraw/zinc/93/97/10/344939710.db2.gz SIIWBJYLOHZPNY-YFKPBYRVSA-N 0 0 162.160 0.723 40 0 ACABRN CCn1ccc(CNCC[NH+](C)C)n1 256054094 344939752 /nfs/dbraw/zinc/93/97/52/344939752.db2.gz UXFSQLXETSNVLV-UHFFFAOYSA-N 0 0 196.298 0.554 40 0 ACABRN OCc1c[nH]nc1C1CCOCC1 256053454 344939764 /nfs/dbraw/zinc/93/97/64/344939764.db2.gz RNIXLVYTDBVCKN-UHFFFAOYSA-N 0 0 182.223 0.796 40 0 ACABRN CN1C(=O)[C@@H](N)[C@]1(C)c1ccco1 256053434 344939772 /nfs/dbraw/zinc/93/97/72/344939772.db2.gz RLZCRYFMEMOHIW-APPZFPTMSA-N 0 0 180.207 0.294 40 0 ACABRN CCOc1nn(C)cc1CO 256053663 344939778 /nfs/dbraw/zinc/93/97/78/344939778.db2.gz SIEXVZIWCYBELJ-UHFFFAOYSA-N 0 0 156.185 0.311 40 0 ACABRN COC(=O)C[C@H](O)C(F)F 256054395 344939946 /nfs/dbraw/zinc/93/99/46/344939946.db2.gz WCFCKUSHSHZGSP-VKHMYHEASA-N 0 0 154.112 0.176 40 0 ACABRN CC1(C)CO[C@@H](CNN)C1 256054908 344939955 /nfs/dbraw/zinc/93/99/55/344939955.db2.gz YHCBKSFFWAKWDQ-ZCFIWIBFSA-N 0 0 144.218 0.265 40 0 ACABRN CC[C@@]1(C)CC12C(=O)NC(=O)NC2=O 256054557 344939996 /nfs/dbraw/zinc/93/99/96/344939996.db2.gz WUBFJNCBEOHRPB-QMMMGPOBSA-N 0 0 196.206 0.159 40 0 ACABRN CC1(C)CO[C@H](CNN)C1 256054907 344940004 /nfs/dbraw/zinc/94/00/04/344940004.db2.gz YHCBKSFFWAKWDQ-LURJTMIESA-N 0 0 144.218 0.265 40 0 ACABRN OCc1cn(C2CSC2)nn1 256054350 344940006 /nfs/dbraw/zinc/94/00/06/344940006.db2.gz VYUCFSZZJTZHJM-UHFFFAOYSA-N 0 0 171.225 0.058 40 0 ACABRN COC(=O)C[C@@H](O)C(F)F 256054394 344940020 /nfs/dbraw/zinc/94/00/20/344940020.db2.gz WCFCKUSHSHZGSP-GSVOUGTGSA-N 0 0 154.112 0.176 40 0 ACABRN CON(C)C(=O)[C@H]1CCC(C)(C)O1 256054714 344940089 /nfs/dbraw/zinc/94/00/89/344940089.db2.gz XMBXYBUVOZBJJI-SSDOTTSWSA-N 0 0 187.239 0.964 40 0 ACABRN CC[C@]1(C)CC12C(=O)NC(=O)NC2=O 256054556 344940155 /nfs/dbraw/zinc/94/01/55/344940155.db2.gz WUBFJNCBEOHRPB-MRVPVSSYSA-N 0 0 196.206 0.159 40 0 ACABRN COc1cc(C(C)=O)nn1C 256054549 344940164 /nfs/dbraw/zinc/94/01/64/344940164.db2.gz WTKMDEABSOZRGW-UHFFFAOYSA-N 0 0 154.169 0.631 40 0 ACABRN O=c1cc(O)cnn1[C@H]1CCCO1 256055134 344940403 /nfs/dbraw/zinc/94/04/03/344940403.db2.gz ZIOAICNMSCDGNX-MRVPVSSYSA-N 0 0 182.179 0.258 40 0 ACABRN O=c1cc(O)cnn1CC1CC1 256054991 344940420 /nfs/dbraw/zinc/94/04/20/344940420.db2.gz YRHYOOOIEHUXOI-UHFFFAOYSA-N 0 0 166.180 0.359 40 0 ACABRN O=c1cc(O)cnn1[C@@H]1CCCO1 256055135 344940425 /nfs/dbraw/zinc/94/04/25/344940425.db2.gz ZIOAICNMSCDGNX-QMMMGPOBSA-N 0 0 182.179 0.258 40 0 ACABRN CC1(C)C[C@@]12C(=O)N=CNC2=O 256054968 344940488 /nfs/dbraw/zinc/94/04/88/344940488.db2.gz YNUVAQWUSGEXSZ-UHFFFAOYSA-N 0 0 166.180 0.087 40 0 ACABRN Cc1nccc(C2CN(C)C2)n1 257260619 344941430 /nfs/dbraw/zinc/94/14/30/344941430.db2.gz LDQNRIXFOWKCSV-UHFFFAOYSA-N 0 0 163.224 0.814 40 0 ACABRN COC(=O)C1(CCO)CC1 257832609 344942559 /nfs/dbraw/zinc/94/25/59/344942559.db2.gz ACAJLTFGJVOYJQ-UHFFFAOYSA-N 0 0 144.170 0.322 40 0 ACABRN COC(=O)c1nc(Cl)ncc1N 257837382 344942713 /nfs/dbraw/zinc/94/27/13/344942713.db2.gz LBSUEXNXPJORIA-UHFFFAOYSA-N 0 0 187.586 0.499 40 0 ACABRN OCc1cn2ccc(F)cc2n1 258541256 344944214 /nfs/dbraw/zinc/94/42/14/344944214.db2.gz OKBJBGJMDCVSMP-UHFFFAOYSA-N 0 0 166.155 0.966 40 0 ACABRN COC(=O)[C@@H]1CCc2cnn(C)c2C1 259462671 344949138 /nfs/dbraw/zinc/94/91/38/344949138.db2.gz AFTQDSUYNJOJMC-SSDOTTSWSA-N 0 0 194.234 0.698 40 0 ACABRN OCCN1CCCC(F)(F)C1 259663685 344950167 /nfs/dbraw/zinc/95/01/67/344950167.db2.gz YCENVODZJRZVGQ-UHFFFAOYSA-N 0 0 165.183 0.710 40 0 ACABRN COC(=O)CCc1ccncn1 259887773 344951535 /nfs/dbraw/zinc/95/15/35/344951535.db2.gz WBFUHHNTIXPYDM-UHFFFAOYSA-N 0 0 166.180 0.582 40 0 ACABRN C[NH+](C)[C@H]1C[C@@H](C(=O)[O-])C1 261507161 344956371 /nfs/dbraw/zinc/95/63/71/344956371.db2.gz GAVCMRHXYLTQJX-OLQVQODUSA-N 0 0 143.186 0.411 40 0 ACABRN CCOC(=O)[C@H]1C[C@H](CO)C1 263583768 344956716 /nfs/dbraw/zinc/95/67/16/344956716.db2.gz MZSYECJIYVQOQK-LJGSYFOKSA-N 0 0 158.197 0.568 40 0 ACABRN O[C@@H]1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1 261828424 344956768 /nfs/dbraw/zinc/95/67/68/344956768.db2.gz ODCKPDUHGXHCDF-HJYDLFPTSA-N 0 0 152.193 0.711 40 0 ACABRN OCc1cn(CC2CC2)cn1 300733310 344984527 /nfs/dbraw/zinc/98/45/27/344984527.db2.gz JVVSMVLSJMOMBY-UHFFFAOYSA-N 0 0 152.197 0.785 40 0 ACABRN CCn1ccc(NN)n1 300870570 345007552 /nfs/dbraw/zinc/00/75/52/345007552.db2.gz KREZLVQDKZOBGP-UHFFFAOYSA-N 0 0 126.163 0.189 40 0 ACABRN Cc1cc(N)nn1C[C@@H](C)O 300922626 345013771 /nfs/dbraw/zinc/01/37/71/345013771.db2.gz UOYAIAGHYCZFFB-ZCFIWIBFSA-N 0 0 155.201 0.155 40 0 ACABRN Cc1cc(N)nn1C[C@H](C)O 300922622 345013782 /nfs/dbraw/zinc/01/37/82/345013782.db2.gz UOYAIAGHYCZFFB-LURJTMIESA-N 0 0 155.201 0.155 40 0 ACABRN C[C@H](O)C(=O)N[C@H]1CSC1(C)C 306224418 345117647 /nfs/dbraw/zinc/11/76/47/345117647.db2.gz DJKZVUYEPIRJKK-WDSKDSINSA-N 0 0 189.280 0.377 40 0 ACABRN C[C@H](O)C(=O)N[C@@H]1CSC1(C)C 306224415 345117711 /nfs/dbraw/zinc/11/77/11/345117711.db2.gz DJKZVUYEPIRJKK-NTSWFWBYSA-N 0 0 189.280 0.377 40 0 ACABRN CC(C)c1nccn1[C@H]1COC[C@@H]1O 306253676 345145248 /nfs/dbraw/zinc/14/52/48/345145248.db2.gz KUACLYJQEWHOFB-IUCAKERBSA-N 0 0 196.250 0.939 40 0 ACABRN CC(C)c1nccn1[C@@H]1COC[C@H]1O 306253677 345145511 /nfs/dbraw/zinc/14/55/11/345145511.db2.gz KUACLYJQEWHOFB-RKDXNWHRSA-N 0 0 196.250 0.939 40 0 ACABRN CC(C)c1nccn1[C@H]1COC[C@H]1O 306253675 345145552 /nfs/dbraw/zinc/14/55/52/345145552.db2.gz KUACLYJQEWHOFB-DTWKUNHWSA-N 0 0 196.250 0.939 40 0 ACABRN Cc1cnc(N(C)CC(N)=O)s1 306268947 345157835 /nfs/dbraw/zinc/15/78/35/345157835.db2.gz RXSPFHQSCFAYDQ-UHFFFAOYSA-N 0 0 185.252 0.373 40 0 ACABRN CC[C@@H](O)C(=O)Nc1ccncc1 306276365 345164089 /nfs/dbraw/zinc/16/40/89/345164089.db2.gz DVVYEIKENQNJCB-MRVPVSSYSA-N 0 0 180.207 0.791 40 0 in-vitro ACABRN CC1(C[C@H]([NH3+])C(=O)[O-])CCC1 306310967 345190135 /nfs/dbraw/zinc/19/01/35/345190135.db2.gz BMMSEIZQWPNKMW-LURJTMIESA-N 0 0 157.213 0.979 40 0 ACABRN CC1(C[C@@H]([NH3+])C(=O)[O-])CCC1 306310970 345190183 /nfs/dbraw/zinc/19/01/83/345190183.db2.gz BMMSEIZQWPNKMW-ZCFIWIBFSA-N 0 0 157.213 0.979 40 0 ACABRN COC(=O)[C@H]1C[C@H](F)C1 306366172 345235747 /nfs/dbraw/zinc/23/57/47/345235747.db2.gz DFHXRDVUAAMVAQ-URHBZAFASA-N 0 0 132.134 0.908 40 0 ACABRN Cc1cc(C)n([C@H]2COC[C@@H]2O)n1 306392325 345255093 /nfs/dbraw/zinc/25/50/93/345255093.db2.gz ZWXNMMMXMSHCTO-IUCAKERBSA-N 0 0 182.223 0.432 40 0 ACABRN Cc1cc(C)n([C@@H]2COC[C@@H]2O)n1 306392321 345255172 /nfs/dbraw/zinc/25/51/72/345255172.db2.gz ZWXNMMMXMSHCTO-BDAKNGLRSA-N 0 0 182.223 0.432 40 0 ACABRN Cc1cc(C)n([C@H]2COC[C@H]2O)n1 306392324 345255502 /nfs/dbraw/zinc/25/55/02/345255502.db2.gz ZWXNMMMXMSHCTO-DTWKUNHWSA-N 0 0 182.223 0.432 40 0 ACABRN Cc1cc(C)n([C@@H]2COC[C@H]2O)n1 306392327 345255409 /nfs/dbraw/zinc/25/54/09/345255409.db2.gz ZWXNMMMXMSHCTO-RKDXNWHRSA-N 0 0 182.223 0.432 40 0 ACABRN CO[C@@H]1COCC[C@@H]1CO 306440978 345301289 /nfs/dbraw/zinc/30/12/89/345301289.db2.gz RTJYNCAWSBHBLD-RNFRBKRXSA-N 0 0 146.186 0.030 40 0 ACABRN CO[C@H]1COCC[C@@H]1CO 306440979 345301312 /nfs/dbraw/zinc/30/13/12/345301312.db2.gz RTJYNCAWSBHBLD-RQJHMYQMSA-N 0 0 146.186 0.030 40 0 ACABRN CO[C@H]1COCC[C@H]1CO 306440976 345301314 /nfs/dbraw/zinc/30/13/14/345301314.db2.gz RTJYNCAWSBHBLD-BQBZGAKWSA-N 0 0 146.186 0.030 40 0 ACABRN CO[C@@H]1COCC[C@H]1CO 306440977 345301320 /nfs/dbraw/zinc/30/13/20/345301320.db2.gz RTJYNCAWSBHBLD-NKWVEPMBSA-N 0 0 146.186 0.030 40 0 ACABRN Cn1ncc2c1C[C@H](C(N)=O)CC2 306441208 345301975 /nfs/dbraw/zinc/30/19/75/345301975.db2.gz IUMRRXRDMYBAAT-ZCFIWIBFSA-N 0 0 179.223 0.010 40 0 ACABRN Cn1ncc2c1C[C@@H](C(N)=O)CC2 306441206 345302125 /nfs/dbraw/zinc/30/21/25/345302125.db2.gz IUMRRXRDMYBAAT-LURJTMIESA-N 0 0 179.223 0.010 40 0 ACABRN CC1(C)SC[C@H]1NS(C)(=O)=O 306464454 345324878 /nfs/dbraw/zinc/32/48/78/345324878.db2.gz MZKPVVGTQSQIAZ-RXMQYKEDSA-N 0 0 195.309 0.430 40 0 ACABRN CC1(C)SC[C@@H]1NS(C)(=O)=O 306464456 345324970 /nfs/dbraw/zinc/32/49/70/345324970.db2.gz MZKPVVGTQSQIAZ-YFKPBYRVSA-N 0 0 195.309 0.430 40 0 ACABRN COC(=O)c1cccc2c1CNN2C 306492893 345366073 /nfs/dbraw/zinc/36/60/73/345366073.db2.gz QUJZWHMLUBZWNR-UHFFFAOYSA-N 0 0 192.218 0.928 40 0 ACABRN O=C1N=C(Cl)N=C2N=CC=C12 306505369 345378952 /nfs/dbraw/zinc/37/89/52/345378952.db2.gz FJCOYPXGOKGJKP-UHFFFAOYSA-N 0 0 167.555 0.531 40 0 ACABRN O=C1CC2(CCC(O)CC2)CN1 306546847 345421440 /nfs/dbraw/zinc/42/14/40/345421440.db2.gz APZMVAWCIZUQOM-UHFFFAOYSA-N 0 0 169.224 0.428 40 0 ACABRN CC1(C)CC(NN)C1 306637025 345504916 /nfs/dbraw/zinc/50/49/16/345504916.db2.gz BAEMCKRDYVGADL-UHFFFAOYSA-N 0 0 114.192 0.638 40 0 ACABRN Cc1noc([C@@H]2C[C@@H](F)CN2)n1 306660325 345525416 /nfs/dbraw/zinc/52/54/16/345525416.db2.gz MPCPLUYCUPHVMZ-RITPCOANSA-N 0 0 171.175 0.751 40 0 ACABRN OCC1(CO)CC(F)(F)C1 306661796 345526664 /nfs/dbraw/zinc/52/66/64/345526664.db2.gz SHAHXNBOHWBVGV-UHFFFAOYSA-N 0 0 152.140 0.387 40 0 ACABRN Cn1cnnc1CN1CCCC1 306679788 345541662 /nfs/dbraw/zinc/54/16/62/345541662.db2.gz ITMYBBYHLAJHOZ-UHFFFAOYSA-N 0 0 166.228 0.411 40 0 ACABRN Cc1nsc(C(=O)N2CC(C)C2)n1 306758149 345594553 /nfs/dbraw/zinc/59/45/53/345594553.db2.gz ODSJWAXOOAVBED-UHFFFAOYSA-N 0 0 197.263 0.938 40 0 ACABRN [NH3+][C@H](CC12CC(C1)C2)C(=O)[O-] 306862347 345665593 /nfs/dbraw/zinc/66/55/93/345665593.db2.gz IENPWSBMRBJIBM-NAJVVJGSSA-N 0 0 155.197 0.589 40 0 ACABRN [NH3+][C@@H](CC12CC(C1)C2)C(=O)[O-] 306862348 345665901 /nfs/dbraw/zinc/66/59/01/345665901.db2.gz IENPWSBMRBJIBM-PIJYJLRNSA-N 0 0 155.197 0.589 40 0 ACABRN CC1(C2(NS(C)(=O)=O)CC2)CC1 307000721 345743821 /nfs/dbraw/zinc/74/38/21/345743821.db2.gz BRHIIFOCDGIBQO-UHFFFAOYSA-N 0 0 189.280 0.868 40 0 ACABRN COC1(OC)CC(O)C1 307043821 345774942 /nfs/dbraw/zinc/77/49/42/345774942.db2.gz SVJAHCCZKKZMMK-UHFFFAOYSA-N 0 0 132.159 0.130 40 0 ACABRN O[C@@H]1C=C[C@@H](F)C1 307059786 345785016 /nfs/dbraw/zinc/78/50/16/345785016.db2.gz CLVDAZFXWBIYEJ-RFZPGFLSSA-N 0 0 102.108 0.645 40 0 ACABRN Cc1noc([C@H]2C[C@@H](F)CN2)n1 307059427 345785019 /nfs/dbraw/zinc/78/50/19/345785019.db2.gz MPCPLUYCUPHVMZ-PHDIDXHHSA-N 0 0 171.175 0.751 40 0 ACABRN O[C@H]1C=C[C@@H](F)C1 307059787 345785045 /nfs/dbraw/zinc/78/50/45/345785045.db2.gz CLVDAZFXWBIYEJ-UHNVWZDZSA-N 0 0 102.108 0.645 40 0 ACABRN O[C@H]1C=C[C@H](F)C1 307059788 345785052 /nfs/dbraw/zinc/78/50/52/345785052.db2.gz CLVDAZFXWBIYEJ-WHFBIAKZSA-N 0 0 102.108 0.645 40 0 ACABRN Cc1nccn1[C@H]1COC[C@@H]1O 307065550 345789397 /nfs/dbraw/zinc/78/93/97/345789397.db2.gz RWRPTVDSEVXCAX-YUMQZZPRSA-N 0 0 168.196 0.124 40 0 ACABRN Cc1nccn1[C@H]1COC[C@H]1O 307065548 345789547 /nfs/dbraw/zinc/78/95/47/345789547.db2.gz RWRPTVDSEVXCAX-JGVFFNPUSA-N 0 0 168.196 0.124 40 0 ACABRN Cc1nccn1[C@@H]1COC[C@@H]1O 307065549 345789576 /nfs/dbraw/zinc/78/95/76/345789576.db2.gz RWRPTVDSEVXCAX-SFYZADRCSA-N 0 0 168.196 0.124 40 0 ACABRN Cc1nccn1[C@@H]1COC[C@H]1O 307065547 345789803 /nfs/dbraw/zinc/78/98/03/345789803.db2.gz RWRPTVDSEVXCAX-HTQZYQBOSA-N 0 0 168.196 0.124 40 0 ACABRN CNC(=O)NC1(C2CC2)CC1 307100373 345809622 /nfs/dbraw/zinc/80/96/22/345809622.db2.gz SVLFYEWPBAFKNN-UHFFFAOYSA-N 0 0 154.213 0.858 40 0 ACABRN NC(=O)c1cnc(Cl)cc1N 307112269 345816155 /nfs/dbraw/zinc/81/61/55/345816155.db2.gz LYCZIQFDLJZWEB-UHFFFAOYSA-N 0 0 171.587 0.416 40 0 ACABRN Cn1cc([C@H]2C[C@@H]2C(N)=O)cn1 307119973 345820060 /nfs/dbraw/zinc/82/00/60/345820060.db2.gz SIHLJHYMTXNZSM-RQJHMYQMSA-N 0 0 165.196 0.009 40 0 ACABRN Cn1cc([C@@H]2C[C@@H]2C(N)=O)cn1 307119966 345820159 /nfs/dbraw/zinc/82/01/59/345820159.db2.gz SIHLJHYMTXNZSM-BQBZGAKWSA-N 0 0 165.196 0.009 40 0 ACABRN Cn1cc([C@@H]2C[C@H]2C(N)=O)cn1 307119968 345820216 /nfs/dbraw/zinc/82/02/16/345820216.db2.gz SIHLJHYMTXNZSM-NKWVEPMBSA-N 0 0 165.196 0.009 40 0 ACABRN Cn1cc([C@H]2C[C@H]2C(N)=O)cn1 307119971 345820293 /nfs/dbraw/zinc/82/02/93/345820293.db2.gz SIHLJHYMTXNZSM-RNFRBKRXSA-N 0 0 165.196 0.009 40 0 ACABRN CNC(=O)c1ccc(CO)c(F)c1 307144868 345838255 /nfs/dbraw/zinc/83/82/55/345838255.db2.gz MAEZIISKOIHUDI-UHFFFAOYSA-N 0 0 183.182 0.678 40 0 ACABRN Cc1nc(CN2CCCC2)no1 307197694 345883138 /nfs/dbraw/zinc/88/31/38/345883138.db2.gz SADZXCJCPGTHGL-UHFFFAOYSA-N 0 0 167.212 0.974 40 0 ACABRN C[C@]1(O)CC[C@H](O)CC1 307254973 345926087 /nfs/dbraw/zinc/92/60/87/345926087.db2.gz YXZQSMBYXJWRSP-LJGSYFOKSA-N 0 0 130.187 0.672 40 0 ACABRN COC(=O)c1nc(N)ccc1F 307299980 345955250 /nfs/dbraw/zinc/95/52/50/345955250.db2.gz ZYSYLKICEMBHOL-UHFFFAOYSA-N 0 0 170.143 0.590 40 0 ACABRN C[NH+](C)[C@H]1C[C@H](C(=O)[O-])C1 307303374 345957789 /nfs/dbraw/zinc/95/77/89/345957789.db2.gz GAVCMRHXYLTQJX-IZLXSQMJSA-N 0 0 143.186 0.411 40 0 ACABRN O=C1CCOC2(COC2)C1 307448752 346046597 /nfs/dbraw/zinc/04/65/97/346046597.db2.gz MQWFDELMSAFGMA-UHFFFAOYSA-N 0 0 142.154 0.135 40 0 ACABRN CNC(=O)CCN1CCC=C(F)C1 307523381 346090311 /nfs/dbraw/zinc/09/03/11/346090311.db2.gz CJFLFSNYBXLTMY-UHFFFAOYSA-N 0 0 186.230 0.682 40 0 ACABRN O=c1[nH]nc2cc(Cl)[nH]cc1-2 307561421 346113367 /nfs/dbraw/zinc/11/33/67/346113367.db2.gz SHUWQZCKXICWTE-UHFFFAOYSA-N 0 0 169.571 0.905 40 0 ACABRN COC(=O)[C@@H](C)NC1CSC1 307690142 346185735 /nfs/dbraw/zinc/18/57/35/346185735.db2.gz OEQWUDICBDATEB-RXMQYKEDSA-N 0 0 175.253 0.253 40 0 ACABRN COC(=O)Cn1ccsc1=N 307704080 346193722 /nfs/dbraw/zinc/19/37/22/346193722.db2.gz WJKREBQHDSHCGA-UHFFFAOYSA-N 0 0 172.209 0.202 40 0 ACABRN C[C@H]1CN(CC(N)=O)CCC1(F)F 307729346 346206801 /nfs/dbraw/zinc/20/68/01/346206801.db2.gz FVXZVDCSJVVKLV-LURJTMIESA-N 0 0 192.209 0.449 40 0 ACABRN COC(=O)[C@H](C)NC1CSC1 307731955 346208709 /nfs/dbraw/zinc/20/87/09/346208709.db2.gz OEQWUDICBDATEB-YFKPBYRVSA-N 0 0 175.253 0.253 40 0 ACABRN CC(=O)N1CCN(CCF)CC1 307754609 346223719 /nfs/dbraw/zinc/22/37/19/346223719.db2.gz ZUUFGFCTLJVPRA-UHFFFAOYSA-N 0 0 174.219 0.120 40 0 ACABRN COCCc1nc(C(=O)OC)co1 308059725 346252710 /nfs/dbraw/zinc/25/27/10/346252710.db2.gz FYCLKNZICIWZSA-UHFFFAOYSA-N 0 0 185.179 0.650 40 0 ACABRN COc1nccc(C(N)=O)c1N 328578258 346325350 /nfs/dbraw/zinc/32/53/50/346325350.db2.gz FRTCRTYYGCKBPJ-UHFFFAOYSA-N 0 0 167.168 0.556 40 0 ACABRN CC(=O)N=c1ccccn1C 334138654 346326284 /nfs/dbraw/zinc/32/62/84/346326284.db2.gz KGKPMQZHOCKKSU-UHFFFAOYSA-N 0 0 150.181 0.472 40 0 ACABRN Cc1ccc(F)cc1NC(=O)C(N)=O 334515756 346351786 /nfs/dbraw/zinc/35/17/86/346351786.db2.gz CECGHEHZBDMDMN-UHFFFAOYSA-N 0 0 196.181 0.558 40 0 ACABRN CN1CN(CCC2(O)CCC2)CC1=O 334548326 346353162 /nfs/dbraw/zinc/35/31/62/346353162.db2.gz PYQPKCGRIWLZGI-UHFFFAOYSA-N 0 0 198.266 0.023 40 0 ACABRN CN1CC[C@H](N2CCC=C(F)C2)C1=O 335445028 346397400 /nfs/dbraw/zinc/39/74/00/346397400.db2.gz KHEYCSIHTAZSOM-VIFPVBQESA-N 0 0 198.241 0.776 40 0 ACABRN CN1CC[C@@H](N2CCC=C(F)C2)C1=O 335445027 346397505 /nfs/dbraw/zinc/39/75/05/346397505.db2.gz KHEYCSIHTAZSOM-SECBINFHSA-N 0 0 198.241 0.776 40 0 ACABRN Cc1cc(F)ccc1NC(=O)C(N)=O 335899008 346427151 /nfs/dbraw/zinc/42/71/51/346427151.db2.gz CVLDYWGUTOXGCI-UHFFFAOYSA-N 0 0 196.181 0.558 40 0 ACABRN COc1ncc(-c2nc(C)no2)cn1 349785337 346482472 /nfs/dbraw/zinc/48/24/72/346482472.db2.gz YMDLDPUAYVKYDR-UHFFFAOYSA-N 0 0 192.178 0.844 40 0 ACABRN CCOC(=O)[C@@H]1C[C@H]1/C=C\C(N)=O 361651657 346483288 /nfs/dbraw/zinc/48/32/88/346483288.db2.gz KXZHLPQPPVLJPN-MLTUQKMXSA-N 0 0 183.207 0.227 40 0 ACABRN N#Cc1nccnc1N1CC(CF)C1 390826051 346573439 /nfs/dbraw/zinc/57/34/39/346573439.db2.gz AMEPABNCPVEFQK-UHFFFAOYSA-N 0 0 192.197 0.754 40 0 ACABRN FCC1CN(c2ncccn2)C1 390826346 346573498 /nfs/dbraw/zinc/57/34/98/346573498.db2.gz IQORGRZKFGDKIL-UHFFFAOYSA-N 0 0 167.187 0.882 40 0 ACABRN CC(C)[NH2+][C@H](C(=O)[O-])C(C)(C)O 396142779 346588176 /nfs/dbraw/zinc/58/81/76/346588176.db2.gz RZWAGMCLPMSQGR-ZCFIWIBFSA-N 0 0 175.228 0.209 40 0 ACABRN CC(C)[NH2+][C@@H](C(=O)[O-])C(C)(C)O 396142778 346588390 /nfs/dbraw/zinc/58/83/90/346588390.db2.gz RZWAGMCLPMSQGR-LURJTMIESA-N 0 0 175.228 0.209 40 0 ACABRN CCOC(=O)[C@@H]1C[C@](F)(CF)CN1 396498041 346589877 /nfs/dbraw/zinc/58/98/77/346589877.db2.gz STKGPHQZSOWVAK-XPUUQOCRSA-N 0 0 193.193 0.589 40 0 ACABRN CCn1cc(-c2noc(CN)n2)cn1 409421776 346678454 /nfs/dbraw/zinc/67/84/54/346678454.db2.gz JHGJGMFHZLAMID-UHFFFAOYSA-N 0 0 193.210 0.412 40 0 ACABRN O=c1[nH]ccn2nc3c(c12)CCC3 409421916 346678773 /nfs/dbraw/zinc/67/87/73/346678773.db2.gz KXIIBCXLLMFGRP-UHFFFAOYSA-N 0 0 175.191 0.511 40 0 ACABRN Cn1cccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 409422454 346679379 /nfs/dbraw/zinc/67/93/79/346679379.db2.gz GAROEAIEAAURSV-YUMQZZPRSA-N 0 0 194.234 0.413 40 0 ACABRN Cn1cccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 409422453 346679392 /nfs/dbraw/zinc/67/93/92/346679392.db2.gz GAROEAIEAAURSV-SFYZADRCSA-N 0 0 194.234 0.413 40 0 ACABRN O=c1[nH]ccn(C2CCCC2)c1=O 409422682 346679443 /nfs/dbraw/zinc/67/94/43/346679443.db2.gz JMUHOTOAPAQFBG-UHFFFAOYSA-N 0 0 180.207 0.652 40 0 ACABRN Cn1cccc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 409422452 346679469 /nfs/dbraw/zinc/67/94/69/346679469.db2.gz GAROEAIEAAURSV-JGVFFNPUSA-N 0 0 194.234 0.413 40 0 ACABRN Cn1cccc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 409422451 346679535 /nfs/dbraw/zinc/67/95/35/346679535.db2.gz GAROEAIEAAURSV-HTQZYQBOSA-N 0 0 194.234 0.413 40 0 ACABRN CC(C)CCn1cc[nH]c(=O)c1=O 409423136 346680137 /nfs/dbraw/zinc/68/01/37/346680137.db2.gz OYSRXXWPJQNYRM-UHFFFAOYSA-N 0 0 182.223 0.583 40 0 ACABRN COC[C@@H]1CC(F)(F)CN1 409423364 346680479 /nfs/dbraw/zinc/68/04/79/346680479.db2.gz QGFGMIORECLFII-YFKPBYRVSA-N 0 0 151.156 0.630 40 0 ACABRN COC[C@H]1CC(F)(F)CN1 409423356 346680849 /nfs/dbraw/zinc/68/08/49/346680849.db2.gz QGFGMIORECLFII-RXMQYKEDSA-N 0 0 151.156 0.630 40 0 ACABRN C[C@@H](O)C1CC(=O)C1 409423779 346681062 /nfs/dbraw/zinc/68/10/62/346681062.db2.gz CZPKYBVPSNXKAO-SCSAIBSYSA-N 0 0 114.144 0.346 40 0 ACABRN C[C@H](O)C1CC(=O)C1 409423776 346681498 /nfs/dbraw/zinc/68/14/98/346681498.db2.gz CZPKYBVPSNXKAO-BYPYZUCNSA-N 0 0 114.144 0.346 40 0 ACABRN O=C1CC2(C1)CC(O)C2 409430765 346690724 /nfs/dbraw/zinc/69/07/24/346690724.db2.gz HSYQJQNQZXSYFR-UHFFFAOYSA-N 0 0 126.155 0.490 40 0 ACABRN OCc1cnn(C(F)F)c1 575601828 346716235 /nfs/dbraw/zinc/71/62/35/346716235.db2.gz NKYVZIQSGUNTML-UHFFFAOYSA-N 0 0 148.112 0.771 40 0 ACABRN CC(=C1COC1)[N+](=O)[O-] 575624274 346718898 /nfs/dbraw/zinc/71/88/98/346718898.db2.gz VJPPYCQTDYVJKO-UHFFFAOYSA-N 0 0 129.115 0.567 40 0 ACABRN COC(=O)C1CC(C(C)(C)O)C1 584600406 346720513 /nfs/dbraw/zinc/72/05/13/346720513.db2.gz LHVACPUUOADGAP-UHFFFAOYSA-N 0 0 172.224 0.957 40 0 ACABRN O=C1N[C@H](CO)C[C@@H]1CC(F)(F)F 584629437 346733839 /nfs/dbraw/zinc/73/38/39/346733839.db2.gz HECLJBMIJAZWKV-UHNVWZDZSA-N 0 0 197.156 0.436 40 0 ACABRN O=C1N[C@H](CO)C[C@H]1CC(F)(F)F 584629447 346733932 /nfs/dbraw/zinc/73/39/32/346733932.db2.gz HECLJBMIJAZWKV-WHFBIAKZSA-N 0 0 197.156 0.436 40 0 ACABRN NC(=O)c1ccc(C2CC2)[nH]c1=O 584633162 346736442 /nfs/dbraw/zinc/73/64/42/346736442.db2.gz YIBJQQISTVBVPP-UHFFFAOYSA-N 0 0 178.191 0.764 40 0 ACABRN CN(C)[C@@H]1CCNCC1(F)F 584645735 346740599 /nfs/dbraw/zinc/74/05/99/346740599.db2.gz DLWKJRPXEVJOQR-ZCFIWIBFSA-N 0 0 164.199 0.545 40 0 ACABRN CN(C)[C@H]1CCNCC1(F)F 584645730 346740606 /nfs/dbraw/zinc/74/06/06/346740606.db2.gz DLWKJRPXEVJOQR-LURJTMIESA-N 0 0 164.199 0.545 40 0 ACABRN C[Si]1(C)CC[C@]([NH3+])(C(=O)[O-])C1 584905810 346752171 /nfs/dbraw/zinc/75/21/71/346752171.db2.gz CUONRKBHNMZWAN-SSDOTTSWSA-N 0 0 173.288 0.881 40 0 ACABRN [NH3+][C@@H](CC12CC(F)(C1)C2)C(=O)[O-] 584883993 346752292 /nfs/dbraw/zinc/75/22/92/346752292.db2.gz QAKPBWVGMXTELO-JADALISFSA-N 0 0 173.187 0.681 40 0 ACABRN C[Si]1(C)CC[C@@]([NH3+])(C(=O)[O-])C1 584905811 346752342 /nfs/dbraw/zinc/75/23/42/346752342.db2.gz CUONRKBHNMZWAN-ZETCQYMHSA-N 0 0 173.288 0.881 40 0 ACABRN [NH3+][C@H](CC12CC(F)(C1)C2)C(=O)[O-] 584883994 346752350 /nfs/dbraw/zinc/75/23/50/346752350.db2.gz QAKPBWVGMXTELO-LDXLETFUSA-N 0 0 173.187 0.681 40 0 ACABRN NC(=O)C1(CF)CCOCC1 584905895 346752989 /nfs/dbraw/zinc/75/29/89/346752989.db2.gz VUFQOIKQZKDXJX-UHFFFAOYSA-N 0 0 161.176 0.238 40 0 ACABRN Cn1nccc1[C@H]1C[C@@H]1C(N)=O 585148634 346760666 /nfs/dbraw/zinc/76/06/66/346760666.db2.gz WNYSJRZMTYUVLS-WDSKDSINSA-N 0 0 165.196 0.009 40 0 ACABRN CCOC(=O)c1ccn(N)c1 585672588 346760693 /nfs/dbraw/zinc/76/06/93/346760693.db2.gz VBGYWFSEXIYBFX-UHFFFAOYSA-N 0 0 154.169 0.379 40 0 ACABRN Cn1nccc1[C@@H]1C[C@@H]1C(N)=O 585148633 346760745 /nfs/dbraw/zinc/76/07/45/346760745.db2.gz WNYSJRZMTYUVLS-RITPCOANSA-N 0 0 165.196 0.009 40 0 ACABRN O=[N+]1CCc2c(ccc3nonc23)[N-]1 585656204 346760851 /nfs/dbraw/zinc/76/08/51/346760851.db2.gz OFFUICLGJGWWKA-UHFFFAOYSA-N 0 0 191.170 0.885 40 0 ACABRN CCOC(=O)C12CC(C(=O)OC)(C1)C2 592178091 346828522 /nfs/dbraw/zinc/82/85/22/346828522.db2.gz VVWPFPXGOIKLBJ-UHFFFAOYSA-N 0 0 198.218 0.893 40 0 ACABRN O=S1C=CNC1=S 604941922 346967529 /nfs/dbraw/zinc/96/75/29/346967529.db2.gz MWLSILSUELUWMY-UHFFFAOYSA-N 0 0 133.197 0.531 40 0 ACABRN CC(C)(C)OC(=O)NCC[N+](=O)[O-] 606241496 346974349 /nfs/dbraw/zinc/97/43/49/346974349.db2.gz KDZRVFKODNHSHG-UHFFFAOYSA-N 0 0 190.199 0.788 40 0 ACABRN CC1(Cn2cncn2)COC1 608052280 346999083 /nfs/dbraw/zinc/99/90/83/346999083.db2.gz ILQVNORKVBHTKI-UHFFFAOYSA-N 0 0 153.185 0.315 40 0 ACABRN O=C(C1CC2(CC2)C1)N1CC(O)C1 612311463 347047780 /nfs/dbraw/zinc/04/77/80/347047780.db2.gz VKBXDSFXTDWOJI-UHFFFAOYSA-N 0 0 181.235 0.380 40 0 ACABRN CC1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C1 614026707 347067071 /nfs/dbraw/zinc/06/70/71/347067071.db2.gz SSVFMKOFKAYGGA-BRPSZJMVSA-N 0 0 181.235 0.357 40 0 ACABRN CC1(C(=O)N2CCC23COC3)CC1 615921763 347088419 /nfs/dbraw/zinc/08/84/19/347088419.db2.gz JNMWRTXCXZXMGD-UHFFFAOYSA-N 0 0 181.235 0.788 40 0 ACABRN COc1ccc2c(c1)CNC(=O)CO2 616567666 347095113 /nfs/dbraw/zinc/09/51/13/347095113.db2.gz NXHGJPCEOKOGTI-UHFFFAOYSA-N 0 0 193.202 0.704 40 0 ACABRN Cc1[nH]n2cnnc2c(=O)c1C 616567819 347095117 /nfs/dbraw/zinc/09/51/17/347095117.db2.gz BIMSQVHQDVTZHT-UHFFFAOYSA-N 0 0 164.168 0.447 40 0 ACABRN CCc1[nH]n2cnnc2c(=O)c1CC 616567895 347095148 /nfs/dbraw/zinc/09/51/48/347095148.db2.gz UBNVNXXFVHUDCJ-UHFFFAOYSA-N 0 0 192.222 0.955 40 0 ACABRN Cc1cc(C)cc(C(=O)C(O)O)c1 616580907 347105067 /nfs/dbraw/zinc/10/50/67/347105067.db2.gz VYSSZORZBPFEGV-UHFFFAOYSA-N 0 0 180.203 0.797 40 0 ACABRN O=c1[nH][nH]cc1Sc1nc[nH]n1 618255199 347187636 /nfs/dbraw/zinc/18/76/36/347187636.db2.gz RGKYAVJATZAVHG-UHFFFAOYSA-N 0 0 183.196 0.385 40 0 ACABRN COC(F)(F)[C@H]1CCCN1 618255084 347187597 /nfs/dbraw/zinc/18/75/97/347187597.db2.gz VKCAHYPPZLXCEQ-RXMQYKEDSA-N 0 0 151.156 0.978 40 0 ACABRN COC(F)(F)[C@@H]1CCCN1 618255085 347187625 /nfs/dbraw/zinc/18/76/25/347187625.db2.gz VKCAHYPPZLXCEQ-YFKPBYRVSA-N 0 0 151.156 0.978 40 0 ACABRN O=C1NC(=O)C(=CNC2CC2)S1 618254927 347187915 /nfs/dbraw/zinc/18/79/15/347187915.db2.gz KDPNGYCJSNFLLY-HYXAFXHYSA-N 0 0 184.220 0.563 40 0 ACABRN CC1(C(=O)N[C@@H]2CCOC[C@H]2O)CC1 629234537 347338569 /nfs/dbraw/zinc/33/85/69/347338569.db2.gz LSKRBOWUHRKWTM-HTQZYQBOSA-N 0 0 199.250 0.053 40 0 ACABRN NC(=O)N1OC2CCC1CC2 630412214 347364861 /nfs/dbraw/zinc/36/48/61/347364861.db2.gz OVHUMEPLKMWLIX-UHFFFAOYSA-N 0 0 156.185 0.624 40 0 ACABRN Cc1ccc(-c2nn(C)c(=O)n2C)o1 630490171 347366080 /nfs/dbraw/zinc/36/60/80/347366080.db2.gz NQTCOXVDOZHEKD-UHFFFAOYSA-N 0 0 193.206 0.687 40 0 ACABRN CCN(C)C(=O)c1c[nH]c(=O)n1C 630705766 347370862 /nfs/dbraw/zinc/37/08/62/347370862.db2.gz HEUMQPHWLMFVDE-UHFFFAOYSA-N 0 0 183.211 0.218 40 0 ACABRN O=c1cc(C[C@@H]2CCCO2)[nH][nH]1 634583222 347415228 /nfs/dbraw/zinc/41/52/28/347415228.db2.gz OJHFFECDBSHMAJ-ZETCQYMHSA-N 0 0 168.196 0.431 40 0 ACABRN O=c1cc(C[C@H]2CCCO2)[nH][nH]1 634583221 347415238 /nfs/dbraw/zinc/41/52/38/347415238.db2.gz OJHFFECDBSHMAJ-SSDOTTSWSA-N 0 0 168.196 0.431 40 0 ACABRN O=C1C[C@@H]2CCCC2=NN1CCO 634584666 347415606 /nfs/dbraw/zinc/41/56/06/347415606.db2.gz JUUJODBKJBZIAK-ZETCQYMHSA-N 0 0 182.223 0.367 40 0 ACABRN CCn1ncc2c(C)n(C)nc2c1=O 634584654 347415654 /nfs/dbraw/zinc/41/56/54/347415654.db2.gz JMNUTCARCCSICJ-UHFFFAOYSA-N 0 0 192.222 0.458 40 0 ACABRN O=C1C[C@H]2CCCC2=NN1CCO 634584665 347415857 /nfs/dbraw/zinc/41/58/57/347415857.db2.gz JUUJODBKJBZIAK-SSDOTTSWSA-N 0 0 182.223 0.367 40 0 ACABRN CCn1ncc2ncsc2c1=O 634584824 347416286 /nfs/dbraw/zinc/41/62/86/347416286.db2.gz OANNJZYFEVVMKY-UHFFFAOYSA-N 0 0 181.220 0.873 40 0 ACABRN CC1=NN(CCO)C(=O)[C@H](C)C1 634584995 347416721 /nfs/dbraw/zinc/41/67/21/347416721.db2.gz TVERUNXYVNELGY-ZCFIWIBFSA-N 0 0 170.212 0.223 40 0 ACABRN CC1=NN(CCO)C(=O)[C@@H](C)C1 634584994 347416813 /nfs/dbraw/zinc/41/68/13/347416813.db2.gz TVERUNXYVNELGY-LURJTMIESA-N 0 0 170.212 0.223 40 0 ACABRN CC[C@@H](C)N1C(=O)CCC1=O 1670505 351293120 /nfs/dbraw/zinc/29/31/20/351293120.db2.gz YHIRZURYLALOEC-ZCFIWIBFSA-N 0 0 155.197 0.934 40 0 ACABRN c1cc(-c2cc[nH]n2)n[nH]1 49625 351268123 /nfs/dbraw/zinc/26/81/23/351268123.db2.gz KFSUCTRGHQKXSV-UHFFFAOYSA-N 0 0 134.142 0.800 40 0 ACABRN CC(C)C[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 25599 351268215 /nfs/dbraw/zinc/26/82/15/351268215.db2.gz WPLPJEWZNOILAV-YUMQZZPRSA-N 0 0 171.240 0.953 40 0 ACABRN OC[C@@H]1CC(c2cccnc2)=NO1 64729 351269170 /nfs/dbraw/zinc/26/91/70/351269170.db2.gz NEIUZRTXSGJRPA-QMMMGPOBSA-N 0 0 178.191 0.567 40 0 ACABRN OC[C@H]1CC(c2cccnc2)=NO1 64728 351269830 /nfs/dbraw/zinc/26/98/30/351269830.db2.gz NEIUZRTXSGJRPA-MRVPVSSYSA-N 0 0 178.191 0.567 40 0 ACABRN O=Cc1cocc1CO 332260 351275426 /nfs/dbraw/zinc/27/54/26/351275426.db2.gz NVVLCOOWODWKMS-UHFFFAOYSA-N 0 0 126.111 0.584 40 0 ACABRN c1cnc2c(c1)ccc1nnnn12 331542 351275492 /nfs/dbraw/zinc/27/54/92/351275492.db2.gz FAGYFSLTMSZXML-UHFFFAOYSA-N 0 0 171.163 0.673 40 0 ACABRN OCc1ccc(CO)nc1 336530 351276244 /nfs/dbraw/zinc/27/62/44/351276244.db2.gz RSJLUZSZKJXUFJ-UHFFFAOYSA-N 0 0 139.154 0.066 40 0 in-vitro ACABRN OC[C@@]12CCC[C@@H](OC1)O2 394059 351278278 /nfs/dbraw/zinc/27/82/78/351278278.db2.gz ZZNSHWUXXRWERK-BQBZGAKWSA-N 0 0 144.170 0.274 40 0 ACABRN OC[C@]12CCC[C@H](OC1)O2 394060 351278489 /nfs/dbraw/zinc/27/84/89/351278489.db2.gz ZZNSHWUXXRWERK-RNFRBKRXSA-N 0 0 144.170 0.274 40 0 ACABRN OCC1Nc2ccccc2N1 406149 351280102 /nfs/dbraw/zinc/28/01/02/351280102.db2.gz YCDOFIKFDCMYNA-UHFFFAOYSA-N 0 0 150.181 0.842 40 0 ACABRN O=c1[nH]cc(-c2ccncc2)c(=O)[nH]1 984412 351283421 /nfs/dbraw/zinc/28/34/21/351283421.db2.gz OQSIMHMBSKZIRQ-UHFFFAOYSA-N 0 0 189.174 0.125 40 0 ACABRN OCc1cc(O)cc(CO)c1 1442959 351285167 /nfs/dbraw/zinc/28/51/67/351285167.db2.gz IKFWPXJYAIJZES-UHFFFAOYSA-N 0 0 154.165 0.377 40 0 ACABRN O=c1[nH]nc2cc[nH]cc1-2 1561727 351287072 /nfs/dbraw/zinc/28/70/72/351287072.db2.gz REJIEQCCTGTBQO-UHFFFAOYSA-N 0 0 135.126 0.664 40 0 ACABRN CC(C)(O)Cn1ccccc1=O 1562519 351287289 /nfs/dbraw/zinc/28/72/89/351287289.db2.gz PZNFZNHBFIYLNV-UHFFFAOYSA-N 0 0 167.208 0.619 40 0 ACABRN CCOc1nnc(C)o1 1569444 351287699 /nfs/dbraw/zinc/28/76/99/351287699.db2.gz BNKYAYHQGDYBKS-UHFFFAOYSA-N 0 0 128.131 0.777 40 0 ACABRN O[C@H]1CC[C@@H]2S[C@H]1CC[C@H]2O 1570437 351287764 /nfs/dbraw/zinc/28/77/64/351287764.db2.gz YWPNTOFLNJJRGE-YWIQKCBGSA-N 0 0 174.265 0.766 40 0 ACABRN CCSc1n[nH]c(=O)n1C 1576386 351288168 /nfs/dbraw/zinc/28/81/68/351288168.db2.gz FWLJVNAVVAUFMK-UHFFFAOYSA-N 0 0 159.214 0.220 40 0 ACABRN NC(=O)c1ccc(Cl)cc1C(N)=O 1578000 351288186 /nfs/dbraw/zinc/28/81/86/351288186.db2.gz YGIFSVAYJLFDLC-UHFFFAOYSA-N 0 0 198.609 0.538 40 0 ACABRN OC[C@H]1CCC[C@@H]1CO 1577874 351288254 /nfs/dbraw/zinc/28/82/54/351288254.db2.gz NXKFMUFJMLNJOB-RNFRBKRXSA-N 0 0 130.187 0.387 40 0 ACABRN [O-][n+]1cc[n+]([O-])c2ccccc21 1583755 351288298 /nfs/dbraw/zinc/28/82/98/351288298.db2.gz CKIHZSGJPSDCNC-UHFFFAOYSA-N 0 0 162.148 0.107 40 0 endogenous,in-man ACABRN O=S1(=O)CC(Cl)(Cl)C1 1575060 351288368 /nfs/dbraw/zinc/28/83/68/351288368.db2.gz XOGKESLEKUJQHQ-UHFFFAOYSA-N 0 0 175.036 0.589 40 0 ACABRN O=Cc1ccc2c(c1)[C@@H](O)NC(=O)O2 1576351 351288511 /nfs/dbraw/zinc/28/85/11/351288511.db2.gz XGQNCIBIEKALCU-MRVPVSSYSA-N 0 0 193.158 0.592 40 0 ACABRN CC(C)COC(=O)CO[N+](=O)[O-] 1596840 351289263 /nfs/dbraw/zinc/28/92/63/351289263.db2.gz CKQILHWPHPTJBO-UHFFFAOYSA-N 0 0 177.156 0.394 40 0 ACABRN O=c1[nH]c2nc[nH]c(=S)c2[nH]1 1595878 351289276 /nfs/dbraw/zinc/28/92/76/351289276.db2.gz OIZCDCVIFRRJFF-UHFFFAOYSA-N 0 0 168.181 0.309 40 0 ACABRN O=Cc1ccc2c(c1)no[n+]2[O-] 1587025 351289289 /nfs/dbraw/zinc/28/92/89/351289289.db2.gz XOGHVCWQRORUFN-UHFFFAOYSA-N 0 0 164.120 0.274 40 0 ACABRN c1ccc(N[NH+]=C2NCCN2)cc1 1609212 351289940 /nfs/dbraw/zinc/28/99/40/351289940.db2.gz RKZMOVVIEZJGAD-UHFFFAOYSA-N 0 0 176.223 0.562 40 0 ACABRN CC(C)CCc1c([O-])[nH]c(=O)[nH]c1=O 1605072 351290007 /nfs/dbraw/zinc/29/00/07/351290007.db2.gz JXDJNYNWLLLKCG-UHFFFAOYSA-N 0 0 198.222 0.405 40 0 ACABRN O[C@H]1CC=CC[C@@H]1O 1602019 351290033 /nfs/dbraw/zinc/29/00/33/351290033.db2.gz NWVFBFHOQGKOIF-WDSKDSINSA-N 0 0 114.144 0.058 40 0 ACABRN CCO[C@H](C)C(=O)C=O 1602389 351290216 /nfs/dbraw/zinc/29/02/16/351290216.db2.gz VUNAKDMJSGEODG-RXMQYKEDSA-N 0 0 130.143 0.179 40 0 ACABRN OCCN(CCO)c1ccc(O)cc1 1600840 351290293 /nfs/dbraw/zinc/29/02/93/351290293.db2.gz DBXKIYHVQNCBRQ-UHFFFAOYSA-N 0 0 197.234 0.183 40 0 ACABRN S=CN1CCN(C=S)CC1 1618837 351290660 /nfs/dbraw/zinc/29/06/60/351290660.db2.gz SDNYJMYWKSXVRL-UHFFFAOYSA-N 0 0 174.294 0.518 40 0 ACABRN CC(C)C[C@@](C)(O)C(N)=O 1622095 351290849 /nfs/dbraw/zinc/29/08/49/351290849.db2.gz PLUVRVRSQPLESX-SSDOTTSWSA-N 0 0 145.202 0.269 40 0 ACABRN OC[C@H]1C[C@H]2C[C@@H]1C1(C2)OCCO1 1618173 351290868 /nfs/dbraw/zinc/29/08/68/351290868.db2.gz DGLHNVSVAYWFEH-YIZRAAEISA-N 0 0 184.235 0.768 40 0 ACABRN CCOc1ccn(C)c(=O)n1 1615585 351290939 /nfs/dbraw/zinc/29/09/39/351290939.db2.gz LVHVTYQPRMNICT-UHFFFAOYSA-N 0 0 154.169 0.179 40 0 ACABRN O=P1(N2CCOCC2)OCCO1 1653665 351291458 /nfs/dbraw/zinc/29/14/58/351291458.db2.gz XNRNRZPJPOXWLY-UHFFFAOYSA-N 0 0 193.139 0.474 40 0 ACABRN CC(C)CCNC(=O)[C@H](C)O 1641144 351291523 /nfs/dbraw/zinc/29/15/23/351291523.db2.gz FJTCBOATESQWLF-ZETCQYMHSA-N 0 0 159.229 0.530 40 0 ACABRN c1nn2cnnc2s1 1657453 351292269 /nfs/dbraw/zinc/29/22/69/351292269.db2.gz GNSPINPIWPZMKW-UHFFFAOYSA-N 0 0 126.144 0.186 40 0 ACABRN O[C@H](N1CC1)C(F)(F)F 1667874 351292488 /nfs/dbraw/zinc/29/24/88/351292488.db2.gz LPSOHQGAOKSRTE-VKHMYHEASA-N 0 0 141.092 0.183 40 0 ACABRN OCCOc1ccc2c(c1)OCO2 1663775 351292332 /nfs/dbraw/zinc/29/23/32/351292332.db2.gz FAZVALCJVBCDEH-UHFFFAOYSA-N 0 0 182.175 0.786 40 0 ACABRN CCOc1ncc(N)c(OCC)n1 1667751 351292337 /nfs/dbraw/zinc/29/23/37/351292337.db2.gz CNVZRWAGKQBXTI-UHFFFAOYSA-N 0 0 183.211 0.856 40 0 ACABRN Oc1cc(N2CC2)c(O)cc1N1CC1 1666671 351292431 /nfs/dbraw/zinc/29/24/31/351292431.db2.gz XPZMWTZEBALMMC-UHFFFAOYSA-N 0 0 192.218 0.738 40 0 ACABRN OC1COC(c2ccco2)OC1 1664335 351292482 /nfs/dbraw/zinc/29/24/82/351292482.db2.gz NCTDSZYHFWRNIQ-UHFFFAOYSA-N 0 0 170.164 0.686 40 0 ACABRN CC(C)COC(=O)CCN1CC1 1667838 351292499 /nfs/dbraw/zinc/29/24/99/351292499.db2.gz URXZXOSYVVBVTM-UHFFFAOYSA-N 0 0 171.240 0.891 40 0 ACABRN S=c1[nH]nc2scnn12 1657458 351292514 /nfs/dbraw/zinc/29/25/14/351292514.db2.gz WNZPQPFPORBBPG-UHFFFAOYSA-N 0 0 158.211 0.848 40 0 ACABRN CC(C)CCNC(=O)OCCO 1676567 351292964 /nfs/dbraw/zinc/29/29/64/351292964.db2.gz SXAJUWMKAFUQJU-UHFFFAOYSA-N 0 0 175.228 0.751 40 0 ACABRN CC(C)C[N@H+](C)CC(=O)[O-] 1677388 351293129 /nfs/dbraw/zinc/29/31/29/351293129.db2.gz BCMOCODTHZYPEI-UHFFFAOYSA-N 0 0 145.202 0.659 40 0 ACABRN OC[C@H]1CN1C1CCCCC1 1676952 351293208 /nfs/dbraw/zinc/29/32/08/351293208.db2.gz QHLFFRWYPHBPAG-YHMJZVADSA-N 0 0 155.241 0.996 40 0 ACABRN OCCCC[C@H]1COCO1 1679887 351293744 /nfs/dbraw/zinc/29/37/44/351293744.db2.gz KRNYIXPUTGIQOG-ZETCQYMHSA-N 0 0 146.186 0.522 40 0 ACABRN CC(C)COCCC(=O)CO 1683847 351293930 /nfs/dbraw/zinc/29/39/30/351293930.db2.gz DVDWTCNJAVSUJX-UHFFFAOYSA-N 0 0 160.213 0.611 40 0 ACABRN C[C@@H]1CS(=O)(=O)C[C@@H](C)O1 1682814 351294282 /nfs/dbraw/zinc/29/42/82/351294282.db2.gz BYFBUKDTCFHYTP-PHDIDXHHSA-N 0 0 164.226 0.208 40 0 ACABRN O=c1[nH]c2cnc(Cl)nc2[nH]1 1691607 351294822 /nfs/dbraw/zinc/29/48/22/351294822.db2.gz XIGKXHDSMKIXJG-UHFFFAOYSA-N 0 0 170.559 0.300 40 0 ACABRN O[C@@H]1CC[C@@H](O)C1(Cl)Cl 1689716 351294887 /nfs/dbraw/zinc/29/48/87/351294887.db2.gz CXQAMTQEGSVLDJ-QWWZWVQMSA-N 0 0 171.023 0.676 40 0 ACABRN O[C@H]1CC[C@H](O)C1(Cl)Cl 1689717 351294942 /nfs/dbraw/zinc/29/49/42/351294942.db2.gz CXQAMTQEGSVLDJ-IMJSIDKUSA-N 0 0 171.023 0.676 40 0 ACABRN CC(C)C(=O)OCCCO 1705416 351295914 /nfs/dbraw/zinc/29/59/14/351295914.db2.gz BYSIMEBHZXYDGO-UHFFFAOYSA-N 0 0 146.186 0.568 40 0 ACABRN c1cnc(OCCN2CC2)cn1 1701204 351295923 /nfs/dbraw/zinc/29/59/23/351295923.db2.gz RRLHPNLPBCQJEE-UHFFFAOYSA-N 0 0 165.196 0.171 40 0 ACABRN c1cc(OCCN2CC2)ccn1 1701198 351296034 /nfs/dbraw/zinc/29/60/34/351296034.db2.gz XYBTWBADKICATR-UHFFFAOYSA-N 0 0 164.208 0.776 40 0 ACABRN O=c1nc(NO)ccn1[C@@H]1CCCO1 1699608 351296053 /nfs/dbraw/zinc/29/60/53/351296053.db2.gz RBVWISKSYIRZRO-ZETCQYMHSA-N 0 0 197.194 0.353 40 0 ACABRN c1cnc(OCCN2CC2)nc1 1701203 351296086 /nfs/dbraw/zinc/29/60/86/351296086.db2.gz RAYPQJSFKVJKLD-UHFFFAOYSA-N 0 0 165.196 0.171 40 0 ACABRN O=c1nc(NO)ccn1[C@H]1CCCO1 1699607 351296195 /nfs/dbraw/zinc/29/61/95/351296195.db2.gz RBVWISKSYIRZRO-SSDOTTSWSA-N 0 0 197.194 0.353 40 0 ACABRN C[C@@]1(C(=O)[O-])[NH2+]CCS1 1703741 351296243 /nfs/dbraw/zinc/29/62/43/351296243.db2.gz VSLZHFWGCVPVOO-RXMQYKEDSA-N 0 0 147.199 0.124 40 0 ACABRN c1ccc(OCCN2CC2)nc1 1701197 351296271 /nfs/dbraw/zinc/29/62/71/351296271.db2.gz LNOBYFOJZKTLMF-UHFFFAOYSA-N 0 0 164.208 0.776 40 0 ACABRN O[C@@H]1[C@H](O)[C@H]2CCCC[C@@H]12 1709058 351296638 /nfs/dbraw/zinc/29/66/38/351296638.db2.gz XFMLLODQZCGFEU-SOSBWXJGSA-N 0 0 142.198 0.528 40 0 ACABRN CC(C)C[C@@H]([NH3+])P(=O)([O-])[O-] 1707645 351296658 /nfs/dbraw/zinc/29/66/58/351296658.db2.gz HGCAUCAWEADMPM-YFKPBYRVSA-N 0 0 167.145 0.495 40 0 in-vitro ACABRN CC[C@@H](C)NC(=O)[C@@H](C)O 1712686 351296692 /nfs/dbraw/zinc/29/66/92/351296692.db2.gz XTJWSVJLAUEUCQ-PHDIDXHHSA-N 0 0 145.202 0.282 40 0 ACABRN CC[C@@H](C)[C@@H]([NH3+])P(=O)([O-])[O-] 1707646 351296712 /nfs/dbraw/zinc/29/67/12/351296712.db2.gz NOQKPEWLSMCOFU-UHNVWZDZSA-N 0 0 167.145 0.495 40 0 ACABRN O=S1(=O)Cc2ccccc2O1 1710877 351296771 /nfs/dbraw/zinc/29/67/71/351296771.db2.gz LSZOWIZRLIKGIU-UHFFFAOYSA-N 0 0 170.189 0.909 40 0 ACABRN O=c1[nH]cc(C(F)F)c(=O)[nH]1 1713949 351296817 /nfs/dbraw/zinc/29/68/17/351296817.db2.gz JXLWWGLJYLDJDG-UHFFFAOYSA-N 0 0 162.095 0.001 40 0 ACABRN CC(C)CCC(C(N)=O)C(N)=O 1710231 351296844 /nfs/dbraw/zinc/29/68/44/351296844.db2.gz LQBNNKXIUFWNBB-UHFFFAOYSA-N 0 0 172.228 0.009 40 0 ACABRN OCC12C3C4C5C3C1C5C42 1713312 351296917 /nfs/dbraw/zinc/29/69/17/351296917.db2.gz SHBYTOJQOCOSPG-UHFFFAOYSA-N 0 0 134.178 0.347 40 0 ACABRN CC[C@@H](C)NC(=O)[C@H](C)O 1712688 351296924 /nfs/dbraw/zinc/29/69/24/351296924.db2.gz XTJWSVJLAUEUCQ-RITPCOANSA-N 0 0 145.202 0.282 40 0 ACABRN CC[C@@H](C)[C@H]([NH3+])P(=O)([O-])[O-] 1707648 351296943 /nfs/dbraw/zinc/29/69/43/351296943.db2.gz NOQKPEWLSMCOFU-RFZPGFLSSA-N 0 0 167.145 0.495 40 0 ACABRN C[C@@H](O)c1cccc(C(N)=O)c1 1720873 351297672 /nfs/dbraw/zinc/29/76/72/351297672.db2.gz FNBVZXZMVMBERL-ZCFIWIBFSA-N 0 0 165.192 0.839 40 0 ACABRN CCOP(=O)(NN)OCC 1722425 351297681 /nfs/dbraw/zinc/29/76/81/351297681.db2.gz ZTZCYATZMMZSHS-UHFFFAOYSA-N 0 0 168.133 0.631 40 0 ACABRN O[C@@H]1C2CCC(CC2)[C@H]1O 1721870 351297728 /nfs/dbraw/zinc/29/77/28/351297728.db2.gz CAAYXBDSDAWZJZ-DWYQZRHDSA-N 0 0 142.198 0.528 40 0 ACABRN CC[C@@H](C)OC(N)=O 1736648 351298576 /nfs/dbraw/zinc/29/85/76/351298576.db2.gz ASSQXZCUYOADEH-SCSAIBSYSA-N 0 0 117.148 0.880 40 0 ACABRN C[C@@H]1C[C@@H](C)NC(=O)N1 1730160 351298912 /nfs/dbraw/zinc/29/89/12/351298912.db2.gz YTWZJNJZONMQCK-RFZPGFLSSA-N 0 0 128.175 0.466 40 0 ACABRN O=S1(=O)CN2C=CC=CC2=N1 1734857 351298915 /nfs/dbraw/zinc/29/89/15/351298915.db2.gz VAWLTOMHUVKADD-UHFFFAOYSA-N 0 0 170.193 0.071 40 0 ACABRN CC(C)=CCNC(N)=O 1736630 351298922 /nfs/dbraw/zinc/29/89/22/351298922.db2.gz QJSGRDRVYCRQEW-UHFFFAOYSA-N 0 0 128.175 0.621 40 0 biogenic,in-vitro ACABRN C[C@@H]1CS[C@H](C)C(=O)N1 1758927 351299320 /nfs/dbraw/zinc/29/93/20/351299320.db2.gz NSTLWQIRFPUZJP-RFZPGFLSSA-N 0 0 145.227 0.626 40 0 ACABRN C[C@@H]1SC[C@@H](C)NC1=O 1758924 351299350 /nfs/dbraw/zinc/29/93/50/351299350.db2.gz NSTLWQIRFPUZJP-UHNVWZDZSA-N 0 0 145.227 0.626 40 0 ACABRN CCSCC[C@](C)([NH3+])C(=O)[O-] 1763744 351299402 /nfs/dbraw/zinc/29/94/02/351299402.db2.gz LXAQTQYECCVELQ-ZETCQYMHSA-N 0 0 177.269 0.932 40 0 ACABRN C[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@@H]1C 1758608 351299503 /nfs/dbraw/zinc/29/95/03/351299503.db2.gz KXOFWLUIYMOGME-HSUXUTPPSA-N 0 0 143.186 0.458 40 0 ACABRN C[C@@H]1COC[C@@H](C)OCO1 1871768 351300039 /nfs/dbraw/zinc/30/00/39/351300039.db2.gz IRRABYCEHSEWRH-RNFRBKRXSA-N 0 0 146.186 0.784 40 0 ACABRN c1cnc2nccnc2n1 1870441 351300395 /nfs/dbraw/zinc/30/03/95/351300395.db2.gz FQOBINBWTPHVEO-UHFFFAOYSA-N 0 0 132.126 0.420 40 0 ACABRN CCO[C@@H](C)CO 2016884 351301231 /nfs/dbraw/zinc/30/12/31/351301231.db2.gz DEDUBNVYPMOFDR-YFKPBYRVSA-N 0 0 104.149 0.404 40 0 ACABRN CCO[C@H](C)CO 2016885 351301308 /nfs/dbraw/zinc/30/13/08/351301308.db2.gz DEDUBNVYPMOFDR-RXMQYKEDSA-N 0 0 104.149 0.404 40 0 ACABRN CC(C)COCCOCCO 2017147 351301350 /nfs/dbraw/zinc/30/13/50/351301350.db2.gz YJTIFIMHZHDNQZ-UHFFFAOYSA-N 0 0 162.229 0.668 40 0 ACABRN CCSCC[C@@](C)([NH3+])C(=O)[O-] 2033238 351302296 /nfs/dbraw/zinc/30/22/96/351302296.db2.gz LXAQTQYECCVELQ-SSDOTTSWSA-N 0 0 177.269 0.932 40 0 ACABRN C[C@@H]1CCO1 2038832 351302498 /nfs/dbraw/zinc/30/24/98/351302498.db2.gz FZIIBDOXPQOKBP-SCSAIBSYSA-N 0 0 72.107 0.795 40 0 in-vitro ACABRN OCCN(CCO)c1cccc(F)c1 2022069 351302561 /nfs/dbraw/zinc/30/25/61/351302561.db2.gz GFXQBWUWIQBIKN-UHFFFAOYSA-N 0 0 199.225 0.617 40 0 ACABRN CC(C)C[C@](C)(O)C(N)=O 2045707 351302897 /nfs/dbraw/zinc/30/28/97/351302897.db2.gz PLUVRVRSQPLESX-ZETCQYMHSA-N 0 0 145.202 0.269 40 0 ACABRN OC[C@@H]1CN1C1CCCCC1 2045422 351303164 /nfs/dbraw/zinc/30/31/64/351303164.db2.gz QHLFFRWYPHBPAG-RGURZIINSA-N 0 0 155.241 0.996 40 0 ACABRN C[C@@H]1CC(=O)N(c2cccc(N)c2)N1 2041951 351303333 /nfs/dbraw/zinc/30/33/33/351303333.db2.gz BNKIEHGYZYBDOL-SSDOTTSWSA-N 0 0 191.234 0.899 40 0 ACABRN OCCCC[C@@H]1COCO1 2044864 351303360 /nfs/dbraw/zinc/30/33/60/351303360.db2.gz KRNYIXPUTGIQOG-SSDOTTSWSA-N 0 0 146.186 0.522 40 0 ACABRN CCOc1n[nH]c(C)n1 2511425 351308048 /nfs/dbraw/zinc/30/80/48/351308048.db2.gz JCBHPAUCBLYNRL-UHFFFAOYSA-N 0 0 127.147 0.512 40 0 ACABRN CC[C@@H](C)[C@H]1NC(=S)N(C)C1=O 2522501 351308255 /nfs/dbraw/zinc/30/82/55/351308255.db2.gz NCDYGAJOFCDLOS-PHDIDXHHSA-N 0 0 186.280 0.748 40 0 ACABRN OC[C@@H]1CC(Br)=NO1 2523044 351308293 /nfs/dbraw/zinc/30/82/93/351308293.db2.gz WHYBJMZOIKMVCQ-VKHMYHEASA-N 0 0 180.001 0.476 40 0 ACABRN CCOc1cc(=O)[nH]c(CC)n1 2526782 351309579 /nfs/dbraw/zinc/30/95/79/351309579.db2.gz IFDZSPSSHXIVTB-UHFFFAOYSA-N 0 0 168.196 0.731 40 0 ACABRN O=Cc1nc2c(o1)CCC2 18491505 351384934 /nfs/dbraw/zinc/38/49/34/351384934.db2.gz DKULZUUICPMBSD-UHFFFAOYSA-N 0 0 137.138 0.976 40 0 ACABRN CC[C@@H](C)NC(=O)CC(C)=O 2545266 351309917 /nfs/dbraw/zinc/30/99/17/351309917.db2.gz CTOICXZEEXECEK-ZCFIWIBFSA-N 0 0 157.213 0.880 40 0 ACABRN CCSc1cc(=O)[nH]c(N)n1 18203510 351385463 /nfs/dbraw/zinc/38/54/63/351385463.db2.gz MQFPDBQSJIKYMT-UHFFFAOYSA-N 0 0 171.225 0.464 40 0 ACABRN [O-]N=c1nc[nH]c2[nH]c[nH+]c12 2558668 351311272 /nfs/dbraw/zinc/31/12/72/351311272.db2.gz CBCQWVQNMGNYEO-UHFFFAOYSA-N 0 0 151.129 0.154 40 0 in-vitro ACABRN O[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O 2563949 351312248 /nfs/dbraw/zinc/31/22/48/351312248.db2.gz HNMVZUWXQLASRL-VZFHVOOUSA-N 0 0 128.171 0.138 40 0 ACABRN CC(C)C[C@@H]([NH3+])[C@H](O)CC(=O)[O-] 2598924 351314256 /nfs/dbraw/zinc/31/42/56/351314256.db2.gz DFVFTMTWCUHJBL-RNFRBKRXSA-N 0 0 175.228 0.195 40 0 ACABRN CNC(=O)C(=O)Nc1ccccc1F 3072951 351315829 /nfs/dbraw/zinc/31/58/29/351315829.db2.gz GGVXJAZVPNVDNA-UHFFFAOYSA-N 0 0 196.181 0.510 40 0 ACABRN CCCCNC(=S)NN(C)C 3075406 351315649 /nfs/dbraw/zinc/31/56/49/351315649.db2.gz NTVGLYYUNOSYGS-UHFFFAOYSA-N 0 0 175.301 0.727 40 0 ACABRN Cc1cccc(NC(=O)C(N)=O)c1 3072910 351315719 /nfs/dbraw/zinc/31/57/19/351315719.db2.gz CQOBMYRSEAASRK-UHFFFAOYSA-N 0 0 178.191 0.419 40 0 ACABRN O=C1CSC(N2CCOCC2)=N1 3177048 351316641 /nfs/dbraw/zinc/31/66/41/351316641.db2.gz PDPNDTMAECQGCA-UHFFFAOYSA-N 0 0 186.236 0.685 40 0 ACABRN c1nc2nnnn2c2c1CCCC2 3188765 351316720 /nfs/dbraw/zinc/31/67/20/351316720.db2.gz YHOIRNJIKZDBML-UHFFFAOYSA-N 0 0 175.195 0.398 40 0 ACABRN c1ccc(CNn2cnnn2)cc1 3173520 351316959 /nfs/dbraw/zinc/31/69/59/351316959.db2.gz SPIGEIAEQMRABO-UHFFFAOYSA-N 0 0 175.195 0.417 40 0 ACABRN O[C@@H]1CO[C@]2(CCCCO2)[C@@H](O)C1 3845444 351320224 /nfs/dbraw/zinc/32/02/24/351320224.db2.gz RFLIXNYJMWZEMM-XHNCKOQMSA-N 0 0 188.223 0.025 40 0 ACABRN CCOc1cccc2c(=O)c(=O)c12 3847887 351320619 /nfs/dbraw/zinc/32/06/19/351320619.db2.gz RRHOBKXPIMTSRX-UHFFFAOYSA-N 0 0 176.171 0.835 40 0 ACABRN CCO[C@@H]1CSCC(=O)N1 3846692 351320730 /nfs/dbraw/zinc/32/07/30/351320730.db2.gz LOTAAXXVRBAOEQ-ZCFIWIBFSA-N 0 0 161.226 0.212 40 0 ACABRN O[C@@H]1CO[C@]2(CCCCO2)[C@H](O)C1 3845442 351320923 /nfs/dbraw/zinc/32/09/23/351320923.db2.gz RFLIXNYJMWZEMM-DJLDLDEBSA-N 0 0 188.223 0.025 40 0 ACABRN O[C@@H]1CO[C@@]2(CCCCO2)[C@@H](O)C1 3845445 351321086 /nfs/dbraw/zinc/32/10/86/351321086.db2.gz RFLIXNYJMWZEMM-CIUDSAMLSA-N 0 0 188.223 0.025 40 0 ACABRN CCOc1oc(C(N)=O)nc1C 3846880 351321161 /nfs/dbraw/zinc/32/11/61/351321161.db2.gz PSNLKKDHLQZEMT-UHFFFAOYSA-N 0 0 170.168 0.481 40 0 ACABRN OC1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1 3851549 351321716 /nfs/dbraw/zinc/32/17/16/351321716.db2.gz ODCKPDUHGXHCDF-USOQZRIPSA-N 0 0 152.193 0.711 40 0 ACABRN O=c1ccccc(O)c1O 3851560 351321829 /nfs/dbraw/zinc/32/18/29/351321829.db2.gz ABNPYUDYGCGOTK-UHFFFAOYSA-N 0 0 138.122 0.458 40 0 ACABRN c1ccc2nc(C3=NCCN3)cnc2c1 3995690 351323754 /nfs/dbraw/zinc/32/37/54/351323754.db2.gz MQSSFHXQKUSFIW-UHFFFAOYSA-N 0 0 198.229 0.980 40 0 in-vitro ACABRN O=S(=O)(/C=C/CO)c1ccccc1 4101047 351324706 /nfs/dbraw/zinc/32/47/06/351324706.db2.gz SKXRXAPGRWZOLD-XBXARRHUSA-N 0 0 198.243 0.966 40 0 ACABRN CCO[C@@H]1CCC(=O)N1 4100117 351324615 /nfs/dbraw/zinc/32/46/15/351324615.db2.gz ZXRWQRYMEYRQKX-ZCFIWIBFSA-N 0 0 129.159 0.259 40 0 in-vitro ACABRN CCO[C@H]1CCC(=O)N1 4100118 351324804 /nfs/dbraw/zinc/32/48/04/351324804.db2.gz ZXRWQRYMEYRQKX-LURJTMIESA-N 0 0 129.159 0.259 40 0 in-vitro ACABRN OCc1nc2cc(O)ccc2[nH]1 4243603 351325738 /nfs/dbraw/zinc/32/57/38/351325738.db2.gz ABYKTANNAJZKCP-UHFFFAOYSA-N 0 0 164.164 0.761 40 0 ACABRN CC(C)C[C@@](C)([NH3+])P(=O)([O-])[O-] 4283517 351326779 /nfs/dbraw/zinc/32/67/79/351326779.db2.gz ZMCSAWFDSMTWOD-LURJTMIESA-N 0 0 181.172 0.885 40 0 ACABRN O[C@H]1C=CC=C(F)[C@H]1O 4262267 351326825 /nfs/dbraw/zinc/32/68/25/351326825.db2.gz JSCDWTRUIYAHIC-NTSWFWBYSA-N 0 0 130.118 0.131 40 0 ACABRN C[C@@H]1CC(=O)CN(C)[C@@H]1C 4343856 351328368 /nfs/dbraw/zinc/32/83/68/351328368.db2.gz NZTJDRMYJZNZFW-RNFRBKRXSA-N 0 0 141.214 0.916 40 0 ACABRN CCOc1nc(N)nc(N)c1N=O 4353692 351329071 /nfs/dbraw/zinc/32/90/71/351329071.db2.gz VUTARFHXVDMWDZ-UHFFFAOYSA-N 0 0 183.171 0.438 40 0 ACABRN CC(C)CNc1ncnc2n[nH]nc12 4430683 351329104 /nfs/dbraw/zinc/32/91/04/351329104.db2.gz BTUYIJDSRYRCER-UHFFFAOYSA-N 0 0 192.226 0.816 40 0 ACABRN C[C@@H]1CC=CC(=O)N1 4706055 351332111 /nfs/dbraw/zinc/33/21/11/351332111.db2.gz PKDBCYDTRARLME-RXMQYKEDSA-N 0 0 111.144 0.451 40 0 ACABRN C[C@@H]1C[C@@H](O)CC(=O)O1 4706058 351332119 /nfs/dbraw/zinc/33/21/19/351332119.db2.gz KKZQBMBBMJKIRQ-RFZPGFLSSA-N 0 0 130.143 0.073 40 0 endogenous,in-man ACABRN CC(C)CN1CCC(=O)NC1=O 4706378 351332609 /nfs/dbraw/zinc/33/26/09/351332609.db2.gz YNRKNLWUZNZMLJ-UHFFFAOYSA-N 0 0 170.212 0.584 40 0 ACABRN O[C@@H]1C[C@@H]2CCC[C@H]2C[C@H]1O 4721713 351332687 /nfs/dbraw/zinc/33/26/87/351332687.db2.gz DRSQPFOPSKFTLI-RBXMUDONSA-N 0 0 156.225 0.918 40 0 ACABRN C[C@@H]1CCC[C@]12NC(=O)NC2=O 4769434 351333300 /nfs/dbraw/zinc/33/33/00/351333300.db2.gz BLUBYZQXVVYGLV-XRGYYRRGSA-N 0 0 168.196 0.385 40 0 ACABRN O=C(CCN1CC1)OC[C@@H]1CCCO1 4775908 351333306 /nfs/dbraw/zinc/33/33/06/351333306.db2.gz LFARVGIKMXPJNZ-VIFPVBQESA-N 0 0 199.250 0.414 40 0 ACABRN C[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1O 4775261 351333318 /nfs/dbraw/zinc/33/33/18/351333318.db2.gz HYOYQXZPKDHEAF-WNJXEPBRSA-N 0 0 174.196 0.244 40 0 ACABRN O[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 4786747 351333580 /nfs/dbraw/zinc/33/35/80/351333580.db2.gz XZDKBXDSOIMBNM-XJHPQEAJSA-N 0 0 168.236 0.774 40 0 ACABRN O[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12 4786748 351333630 /nfs/dbraw/zinc/33/36/30/351333630.db2.gz XZDKBXDSOIMBNM-IHICSVBISA-N 0 0 168.236 0.774 40 0 ACABRN C[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1O 4775259 351333782 /nfs/dbraw/zinc/33/37/82/351333782.db2.gz HYOYQXZPKDHEAF-YTLHQDLWSA-N 0 0 174.196 0.244 40 0 ACABRN C[C@@H]1CC[C@@H](O)[C@H](O)C1 4803802 351334102 /nfs/dbraw/zinc/33/41/02/351334102.db2.gz GAASGTOOMWIDNB-FSDSQADBSA-N 0 0 130.187 0.528 40 0 ACABRN O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@@H]1[C@H]23 4831105 351334175 /nfs/dbraw/zinc/33/41/75/351334175.db2.gz VTDYBGTVRNKWAL-LOLPMWEVSA-N 0 0 192.214 0.651 40 0 ACABRN C[C@@H]1CC[C@H](O)[C@H](O)C1 4803799 351334628 /nfs/dbraw/zinc/33/46/28/351334628.db2.gz GAASGTOOMWIDNB-DSYKOEDSSA-N 0 0 130.187 0.528 40 0 ACABRN O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@H]1[C@@H]23 4831104 351334654 /nfs/dbraw/zinc/33/46/54/351334654.db2.gz VTDYBGTVRNKWAL-CIQUZCHMSA-N 0 0 192.214 0.651 40 0 ACABRN [NH3+][C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2 4827999 351334661 /nfs/dbraw/zinc/33/46/61/351334661.db2.gz VFQPATLMWOXSLQ-VGRMVHKJSA-N 0 0 167.208 0.611 40 0 ACABRN O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@H]1[C@H]23 4831106 351334787 /nfs/dbraw/zinc/33/47/87/351334787.db2.gz VTDYBGTVRNKWAL-GENCIFFESA-N 0 0 192.214 0.651 40 0 ACABRN OC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2 4972315 351335265 /nfs/dbraw/zinc/33/52/65/351335265.db2.gz DLMWLCJYHLUYST-DKXJUACHSA-N 0 0 142.198 0.386 40 0 ACABRN OCCN1C[C@@H]2CCC[C@H]1O2 4946154 351335524 /nfs/dbraw/zinc/33/55/24/351335524.db2.gz MDQSUBXWKFPVPI-JGVFFNPUSA-N 0 0 157.213 0.190 40 0 ACABRN OC[C@@H]1C[C@H]2C[C@@H](O)[C@@H]1C2 4972316 351335631 /nfs/dbraw/zinc/33/56/31/351335631.db2.gz DLMWLCJYHLUYST-ULAWRXDQSA-N 0 0 142.198 0.386 40 0 ACABRN C[C@H]1CN(N=O)[C@@H](C)CN1N=O 4900598 351335652 /nfs/dbraw/zinc/33/56/52/351335652.db2.gz ZDRKXNMKZRFCCW-WDSKDSINSA-N 0 0 172.188 0.744 40 0 ACABRN C[C@@H]1CN(N=O)[C@H](C)CN1N=O 4900594 351335716 /nfs/dbraw/zinc/33/57/16/351335716.db2.gz ZDRKXNMKZRFCCW-PHDIDXHHSA-N 0 0 172.188 0.744 40 0 ACABRN C[C@@H]1Cn2c(nccc2=O)S1 4901381 351335820 /nfs/dbraw/zinc/33/58/20/351335820.db2.gz ORGOHTXOGSBJPA-RXMQYKEDSA-N 0 0 168.221 0.738 40 0 ACABRN CC[C@@H]1CCOC1=O 4900083 351335863 /nfs/dbraw/zinc/33/58/63/351335863.db2.gz DFEMJYIRAXUQQB-RXMQYKEDSA-N 0 0 114.144 0.960 40 0 in-vitro ACABRN O[C@H]1[C@H]2CCCC[C@@H]2[C@H]1O 5029915 351336476 /nfs/dbraw/zinc/33/64/76/351336476.db2.gz XFMLLODQZCGFEU-DKXJUACHSA-N 0 0 142.198 0.528 40 0 ACABRN O[C@@H]1CC[C@@H](O)[C@H]2CC[C@@H]1S2 5014645 351336484 /nfs/dbraw/zinc/33/64/84/351336484.db2.gz GCJMTGFOVFQVGL-XUTVFYLZSA-N 0 0 174.265 0.766 40 0 ACABRN O[C@H]1C=CC=C(Cl)[C@H]1O 4978595 351336574 /nfs/dbraw/zinc/33/65/74/351336574.db2.gz CEKJBAXHIQWXBY-NTSWFWBYSA-N 0 0 146.573 0.401 40 0 in-vitro ACABRN OC[C@@H]1C[C@H]2C=C[C@@H]1O2 4976364 351336591 /nfs/dbraw/zinc/33/65/91/351336591.db2.gz FUCCKJSLKAHDNQ-XVMARJQXSA-N 0 0 126.155 0.322 40 0 ACABRN C[C@@H]1CCC[C@H]2OC(=O)[C@@H](C(N)=O)[C@H]12 4990965 351336777 /nfs/dbraw/zinc/33/67/77/351336777.db2.gz GTXBTFSAUWIGKI-WCTZXXKLSA-N 0 0 197.234 0.450 40 0 ACABRN OCc1ccn2c1[C@@H](O)CC2 5004738 351336896 /nfs/dbraw/zinc/33/68/96/351336896.db2.gz QFPRRXUPCPFWKD-ZETCQYMHSA-N 0 0 153.181 0.418 40 0 ACABRN O=c1[nH]c2cc3c(cc2[nH]1)OCCO3 4983305 351336929 /nfs/dbraw/zinc/33/69/29/351336929.db2.gz SQSJWLIAQRHDQZ-UHFFFAOYSA-N 0 0 192.174 0.627 40 0 ACABRN O[C@H]1[C@H]2CCCC[C@H]2[C@H]1O 5029914 351336941 /nfs/dbraw/zinc/33/69/41/351336941.db2.gz XFMLLODQZCGFEU-KVFPUHGPSA-N 0 0 142.198 0.528 40 0 ACABRN C[C@@H]1CCC[C@@H]2OC(=O)[C@@H](C(N)=O)[C@@H]21 4990967 351336996 /nfs/dbraw/zinc/33/69/96/351336996.db2.gz GTXBTFSAUWIGKI-ULAWRXDQSA-N 0 0 197.234 0.450 40 0 ACABRN OCc1ccn2c1[C@H](O)CC2 5086180 351337852 /nfs/dbraw/zinc/33/78/52/351337852.db2.gz QFPRRXUPCPFWKD-SSDOTTSWSA-N 0 0 153.181 0.418 40 0 ACABRN O=[S@]1CCCCO1 5051740 351337856 /nfs/dbraw/zinc/33/78/56/351337856.db2.gz HIBZGXWBEBBKKV-ZETCQYMHSA-N 0 0 120.173 0.461 40 0 ACABRN OC1CSCSC1 5085555 351338009 /nfs/dbraw/zinc/33/80/09/351338009.db2.gz OLPTZSUMVDYELJ-UHFFFAOYSA-N 0 0 136.241 0.785 40 0 ACABRN c1ccc(-c2nncnn2)cc1 5064254 351338031 /nfs/dbraw/zinc/33/80/31/351338031.db2.gz BDOSMWXSWHOGDF-UHFFFAOYSA-N 0 0 158.164 0.934 40 0 ACABRN CCc1cccc(=O)[nH]1 5115171 351338809 /nfs/dbraw/zinc/33/88/09/351338809.db2.gz ILQXAOKYVNWFKK-UHFFFAOYSA-N 0 0 123.155 0.937 40 0 ACABRN Cc1cncn1C 5116434 351339053 /nfs/dbraw/zinc/33/90/53/351339053.db2.gz HQNBJNDMPLEUDS-UHFFFAOYSA-N 0 0 96.133 0.729 40 0 ACABRN O=S1(=O)C[C@H]2C=C[C@@H]2C1 5157304 351339579 /nfs/dbraw/zinc/33/95/79/351339579.db2.gz AOTYWRMIFZIYNX-PHDIDXHHSA-N 0 0 144.195 0.217 40 0 ACABRN O=S1(=O)C[C@@H]2C=C[C@H]2C1 5157138 351339646 /nfs/dbraw/zinc/33/96/46/351339646.db2.gz AOTYWRMIFZIYNX-WDSKDSINSA-N 0 0 144.195 0.217 40 0 ACABRN O=S1(=O)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 5157136 351339677 /nfs/dbraw/zinc/33/96/77/351339677.db2.gz QXFZZULXEGYJJE-BZNPZCIMSA-N 0 0 184.260 0.853 40 0 ACABRN O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O 5157310 351339786 /nfs/dbraw/zinc/33/97/86/351339786.db2.gz YHUQPGPXJUVMNN-AXMZGBSTSA-N 0 0 128.171 0.138 40 0 ACABRN O=S1(=O)C[C@H]2C=C[C@H]2C1 5157129 351339802 /nfs/dbraw/zinc/33/98/02/351339802.db2.gz AOTYWRMIFZIYNX-OLQVQODUSA-N 0 0 144.195 0.217 40 0 ACABRN CC(C)=C=O 5158489 351339946 /nfs/dbraw/zinc/33/99/46/351339946.db2.gz VDOKWPVSGXHSNP-UHFFFAOYSA-N 0 0 70.091 0.784 40 0 ACABRN CCO[C@@H]1CCS(=O)(=O)C1 5196832 351340221 /nfs/dbraw/zinc/34/02/21/351340221.db2.gz RZHPOELDGBAIIT-ZCFIWIBFSA-N 0 0 164.226 0.210 40 0 ACABRN O[C@@H]1[C@H](O)CCCC[C@H]2C[C@H]21 5189024 351340345 /nfs/dbraw/zinc/34/03/45/351340345.db2.gz ULNNZEANMWYKES-KDXUFGMBSA-N 0 0 156.225 0.918 40 0 ACABRN O[C@H]1CCCC[C@H]2C[C@H]2[C@H]1O 5189012 351340518 /nfs/dbraw/zinc/34/05/18/351340518.db2.gz ULNNZEANMWYKES-UYXSQOIJSA-N 0 0 156.225 0.918 40 0 ACABRN CCO[C@H]1CCS(=O)(=O)C1 5196844 351340610 /nfs/dbraw/zinc/34/06/10/351340610.db2.gz RZHPOELDGBAIIT-LURJTMIESA-N 0 0 164.226 0.210 40 0 ACABRN O[C@H]1CCCC[C@H]2C[C@H]2[C@@H]1O 5189021 351340637 /nfs/dbraw/zinc/34/06/37/351340637.db2.gz ULNNZEANMWYKES-KZVJFYERSA-N 0 0 156.225 0.918 40 0 ACABRN O[C@@H]1CCCC[C@H]2C[C@H]2[C@H]1O 5189015 351340876 /nfs/dbraw/zinc/34/08/76/351340876.db2.gz ULNNZEANMWYKES-JQCXWYLXSA-N 0 0 156.225 0.918 40 0 ACABRN c1nnc2nc3[nH][nH]cc3nc12 5323066 351341317 /nfs/dbraw/zinc/34/13/17/351341317.db2.gz HSNOVVTXBOCEEC-UHFFFAOYSA-N 0 0 160.140 0.229 40 0 ACABRN C[C@H]1C[C@H](C)[C@H](O)C[C@@H]1O 5276235 351341374 /nfs/dbraw/zinc/34/13/74/351341374.db2.gz WGXSWJYIAWIGBQ-DKXJUACHSA-N 0 0 144.214 0.774 40 0 ACABRN CC(C)(O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 5359641 351341682 /nfs/dbraw/zinc/34/16/82/351341682.db2.gz KANCZQSRUGHECB-OYNCUSHFSA-N 0 0 188.267 0.669 40 0 endogenous,in-man ACABRN C[C@@H]1C[C@@H](C)[C@H](O)C[C@@H]1O 5275425 351341762 /nfs/dbraw/zinc/34/17/62/351341762.db2.gz WGXSWJYIAWIGBQ-XUTVFYLZSA-N 0 0 144.214 0.774 40 0 ACABRN O[C@H]1CCC[C@H]2O[C@@H]12 5369667 351342307 /nfs/dbraw/zinc/34/23/07/351342307.db2.gz NTUQPJNKERXQPA-JKUQZMGJSA-N 0 0 114.144 0.299 40 0 ACABRN CC(=O)C[C@@]1(C)OC[C@H](CO)O1 5378026 351342377 /nfs/dbraw/zinc/34/23/77/351342377.db2.gz YJWHBQVFNVTVMM-YUMQZZPRSA-N 0 0 174.196 0.089 40 0 ACABRN CC(=O)C[C@@]1(C)OC[C@@H](CO)O1 5378028 351342739 /nfs/dbraw/zinc/34/27/39/351342739.db2.gz YJWHBQVFNVTVMM-SFYZADRCSA-N 0 0 174.196 0.089 40 0 ACABRN Cc1cc(CCO)n[nH]1 5386774 351343483 /nfs/dbraw/zinc/34/34/83/351343483.db2.gz OPEPDLKKQYIKIS-UHFFFAOYSA-N 0 0 126.159 0.253 40 0 ACABRN O=[S@@]1CCCCO1 5425979 351343512 /nfs/dbraw/zinc/34/35/12/351343512.db2.gz HIBZGXWBEBBKKV-SSDOTTSWSA-N 0 0 120.173 0.461 40 0 ACABRN Cc1cc(C[C@H](C)O)n[nH]1 5386775 351343525 /nfs/dbraw/zinc/34/35/25/351343525.db2.gz KYCMNNIDFRQYSG-LURJTMIESA-N 0 0 140.186 0.641 40 0 ACABRN [O-][n+]1ccn(O)c1-c1cccnc1 5394900 351343531 /nfs/dbraw/zinc/34/35/31/351343531.db2.gz LQYIZESTHAAEGU-UHFFFAOYSA-N 0 0 177.163 0.421 40 0 ACABRN O=[S@@]1CCCO1 5426079 351343539 /nfs/dbraw/zinc/34/35/39/351343539.db2.gz YGHWXJJKYJXSAY-ZCFIWIBFSA-N 0 0 106.146 0.070 40 0 ACABRN c1cc(CNc2nc[nH]n2)ccn1 5395339 351343553 /nfs/dbraw/zinc/34/35/53/351343553.db2.gz NJSXHDJFNJXUBR-UHFFFAOYSA-N 0 0 175.195 0.812 40 0 ACABRN O[C@@H](N1CC1)C(F)(F)F 5425998 351343665 /nfs/dbraw/zinc/34/36/65/351343665.db2.gz LPSOHQGAOKSRTE-GSVOUGTGSA-N 0 0 141.092 0.183 40 0 ACABRN Cc1nc2n(c1C(N)=O)CCS2 5386940 351343710 /nfs/dbraw/zinc/34/37/10/351343710.db2.gz CKPRDURKTMCNSU-UHFFFAOYSA-N 0 0 183.236 0.396 40 0 ACABRN OC[C@H]1CC=CC[C@@H]1CO 5492655 351344464 /nfs/dbraw/zinc/34/44/64/351344464.db2.gz FQCJBRVTYJVAEF-HTQZYQBOSA-N 0 0 142.198 0.553 40 0 ACABRN CC[C@@H](C)NS(C)(=O)=O 5467794 351344483 /nfs/dbraw/zinc/34/44/83/351344483.db2.gz MOPHSBUFMIZNRY-RXMQYKEDSA-N 0 0 151.231 0.334 40 0 ACABRN OC/C(Cl)=C(\Cl)CO 5500551 351344557 /nfs/dbraw/zinc/34/45/57/351344557.db2.gz PNOXWLAHLQTHOJ-ONEGZZNKSA-N 0 0 156.996 0.660 40 0 ACABRN OC[C@@H]1CC=CC[C@H]1CO 5492654 351344675 /nfs/dbraw/zinc/34/46/75/351344675.db2.gz FQCJBRVTYJVAEF-YUMQZZPRSA-N 0 0 142.198 0.553 40 0 ACABRN CC(C)CCNC(=O)[C@@H](C)O 5453592 351344676 /nfs/dbraw/zinc/34/46/76/351344676.db2.gz FJTCBOATESQWLF-SSDOTTSWSA-N 0 0 159.229 0.530 40 0 ACABRN C[C@@H]([C@H]([NH3+])C(=O)[O-])[C@@H](C)F 5493327 351344682 /nfs/dbraw/zinc/34/46/82/351344682.db2.gz OBENHMXGKAZGKQ-WDCZJNDASA-N 0 0 149.165 0.392 40 0 ACABRN CC(C)CN1CCC(=O)NC1=S 5453947 351344736 /nfs/dbraw/zinc/34/47/36/351344736.db2.gz BXDPFPFICLXLEV-UHFFFAOYSA-N 0 0 186.280 0.749 40 0 ACABRN c1ncc2np[nH]c2n1 5567619 351345060 /nfs/dbraw/zinc/34/50/60/351345060.db2.gz BDHGWKWEVWQUMY-UHFFFAOYSA-N 0 0 138.070 0.933 40 0 ACABRN O[C@@H]1CC=CC[C@H]1O 5541571 351345355 /nfs/dbraw/zinc/34/53/55/351345355.db2.gz NWVFBFHOQGKOIF-PHDIDXHHSA-N 0 0 114.144 0.058 40 0 ACABRN O=c1ccnc(NC[C@H]2CCCO2)[nH]1 5595278 351345596 /nfs/dbraw/zinc/34/55/96/351345596.db2.gz KHTRUZJKHYXGHR-SSDOTTSWSA-N 0 0 195.222 0.361 40 0 ACABRN O=c1ccnc(NC[C@@H]2CCCO2)[nH]1 5595277 351345661 /nfs/dbraw/zinc/34/56/61/351345661.db2.gz KHTRUZJKHYXGHR-ZETCQYMHSA-N 0 0 195.222 0.361 40 0 ACABRN OCC1=C(CO)CC=CC1 5566603 351345714 /nfs/dbraw/zinc/34/57/14/351345714.db2.gz SZDVWAKBTYNAOK-UHFFFAOYSA-N 0 0 140.182 0.618 40 0 ACABRN c1ncn(CN2CCCC2)n1 5522108 351345715 /nfs/dbraw/zinc/34/57/15/351345715.db2.gz XZYCEWHXXTUMQY-UHFFFAOYSA-N 0 0 152.201 0.331 40 0 ACABRN OC[C@@H]1C[C@H]2C[C@@H]1C1(C2)OCCO1 5600063 351345729 /nfs/dbraw/zinc/34/57/29/351345729.db2.gz DGLHNVSVAYWFEH-CIUDSAMLSA-N 0 0 184.235 0.768 40 0 ACABRN CC(C)CO[C@H]1CCS(=O)(=O)C1 5613891 351346185 /nfs/dbraw/zinc/34/61/85/351346185.db2.gz IFOWIMXUWXLOPF-QMMMGPOBSA-N 0 0 192.280 0.846 40 0 ACABRN O=Cc1ccc2c(c1)[C@H](O)NC(=O)O2 5706906 351346206 /nfs/dbraw/zinc/34/62/06/351346206.db2.gz XGQNCIBIEKALCU-QMMMGPOBSA-N 0 0 193.158 0.592 40 0 ACABRN C[C@@H]1CCNC(=O)O1 5606770 351346276 /nfs/dbraw/zinc/34/62/76/351346276.db2.gz VRKYYVMHRNLUCM-SCSAIBSYSA-N 0 0 115.132 0.505 40 0 ACABRN C[C@@H](c1ccc(O)cc1)[C@@H]([NH3+])C(=O)[O-] 5671891 351346480 /nfs/dbraw/zinc/34/64/80/351346480.db2.gz CSKLNJOBXITXRM-IMTBSYHQSA-N 0 0 195.218 0.908 40 0 ACABRN O[C@@H]1CC[C@@H]2S[C@H]1CC[C@H]2O 5600483 351346516 /nfs/dbraw/zinc/34/65/16/351346516.db2.gz YWPNTOFLNJJRGE-NGJRWZKOSA-N 0 0 174.265 0.766 40 0 ACABRN CCSc1nc[nH]n1 5654998 351346717 /nfs/dbraw/zinc/34/67/17/351346717.db2.gz UHIOXHCBRKQOTQ-UHFFFAOYSA-N 0 0 129.188 0.917 40 0 ACABRN CCS(=O)(=O)[N-]c1cc(C)on1 5681044 351346721 /nfs/dbraw/zinc/34/67/21/351346721.db2.gz GXBOOSDWDBWJCG-UHFFFAOYSA-N 0 0 190.224 0.745 40 0 ACABRN CC(C)C(=O)NC1CC1 5905888 351347651 /nfs/dbraw/zinc/34/76/51/351347651.db2.gz MZKNSTYQEMDKTP-UHFFFAOYSA-N 0 0 127.187 0.921 40 0 ACABRN CCS(=O)(=O)NC1CC1 6048734 351348723 /nfs/dbraw/zinc/34/87/23/351348723.db2.gz ZLDNEQSZADTPOP-UHFFFAOYSA-N 0 0 149.215 0.088 40 0 ACABRN C[C@@H]1NC(=O)O[C@H]1C 6066881 351348746 /nfs/dbraw/zinc/34/87/46/351348746.db2.gz DXRZFYKVFKAPCE-IMJSIDKUSA-N 0 0 115.132 0.503 40 0 in-vitro ACABRN C[C@@H]1NC(=O)O[C@@H]1C 6067035 351348890 /nfs/dbraw/zinc/34/88/90/351348890.db2.gz DXRZFYKVFKAPCE-IUYQGCFVSA-N 0 0 115.132 0.503 40 0 in-vitro ACABRN CCS(=O)(=O)N1CCCCC1 6048718 351348922 /nfs/dbraw/zinc/34/89/22/351348922.db2.gz GZJHPGLSIOWQJE-UHFFFAOYSA-N 0 0 177.269 0.822 40 0 ACABRN CCS(=O)(=O)N1CCCC1 6048717 351349072 /nfs/dbraw/zinc/34/90/72/351349072.db2.gz SUWZWRZQLACVPS-UHFFFAOYSA-N 0 0 163.242 0.432 40 0 ACABRN CCS(=O)(=O)NC(C)C 6048731 351349231 /nfs/dbraw/zinc/34/92/31/351349231.db2.gz QKYMUUKIEKQBFW-UHFFFAOYSA-N 0 0 151.231 0.334 40 0 ACABRN CCS(=O)(=O)NCCC(C)C 6048739 351349260 /nfs/dbraw/zinc/34/92/60/351349260.db2.gz HWBZKUACIVSYIO-UHFFFAOYSA-N 0 0 179.285 0.972 40 0 ACABRN CCS(=O)(=O)NCC(C)C 6048737 351349493 /nfs/dbraw/zinc/34/94/93/351349493.db2.gz BRQMYUTYTCOSRF-UHFFFAOYSA-N 0 0 165.258 0.582 40 0 ACABRN CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N1 6357596 351350870 /nfs/dbraw/zinc/35/08/70/351350870.db2.gz YYXVKJDCKWHFQN-RNFRBKRXSA-N 0 0 184.239 0.180 40 0 ACABRN CC(C)CN1C[C@@H](C)C(=O)NC1=O 6437865 351350914 /nfs/dbraw/zinc/35/09/14/351350914.db2.gz MTDFMKJQQUUCRK-SSDOTTSWSA-N 0 0 184.239 0.830 40 0 ACABRN C[C@@H]1C[C@@H](C)NC(=S)N1 6438033 351351020 /nfs/dbraw/zinc/35/10/20/351351020.db2.gz CYAIPFCCRKIPBA-RFZPGFLSSA-N 0 0 144.243 0.631 40 0 ACABRN O=c1[nH]c2ncccc2c2n[nH]cc12 6251677 351351120 /nfs/dbraw/zinc/35/11/20/351351120.db2.gz SKGZPXHLQGPWAW-UHFFFAOYSA-N 0 0 186.174 0.799 40 0 ACABRN S=c1nnn(-c2ccccc2)[nH]1 6344848 351351202 /nfs/dbraw/zinc/35/12/02/351351202.db2.gz CRQLNIZHIWNNFD-UHFFFAOYSA-N 0 0 178.220 0.951 40 0 ACABRN NC(=O)c1nc2ccccc2c(=O)[nH]1 6448937 351351281 /nfs/dbraw/zinc/35/12/81/351351281.db2.gz NEAVOMKVDBRKGY-UHFFFAOYSA-N 0 0 189.174 0.022 40 0 ACABRN C[C@@H]1CCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 6409538 351351318 /nfs/dbraw/zinc/35/13/18/351351318.db2.gz LWJMUVKUZWQFOY-VQVTYTSYSA-N 0 0 157.213 0.835 40 0 ACABRN C[C@@H]1CC(=O)Nc2nc(N)ncc21 6437640 351351351 /nfs/dbraw/zinc/35/13/51/351351351.db2.gz LZDKGTQQOOORPW-SCSAIBSYSA-N 0 0 178.195 0.505 40 0 ACABRN C[C@@H]1N=NNN1C 6441805 351351391 /nfs/dbraw/zinc/35/13/91/351351391.db2.gz MKBCQQNIHAUPNB-GSVOUGTGSA-N 0 0 100.125 0.150 40 0 ACABRN CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1 6357589 351351514 /nfs/dbraw/zinc/35/15/14/351351514.db2.gz YYXVKJDCKWHFQN-RQJHMYQMSA-N 0 0 184.239 0.180 40 0 ACABRN S=C1NCc2cncnc2N1 6499960 351352004 /nfs/dbraw/zinc/35/20/04/351352004.db2.gz VEKYYWWMAREORV-UHFFFAOYSA-N 0 0 166.209 0.277 40 0 ACABRN O=c1cc(O)cc2n1CCC2 6494942 351352021 /nfs/dbraw/zinc/35/20/21/351352021.db2.gz WBGRYVYGUXXQBB-UHFFFAOYSA-N 0 0 151.165 0.500 40 0 ACABRN O=NNc1c2ncnc-2ncn1O 6599529 351352199 /nfs/dbraw/zinc/35/21/99/351352199.db2.gz RZJZVNYJJRKKKW-UHFFFAOYSA-N 0 0 180.127 0.109 40 0 ACABRN O=NNc1ncccn1 6584933 351352268 /nfs/dbraw/zinc/35/22/68/351352268.db2.gz MCOPJSBJRDFMEB-UHFFFAOYSA-N 0 0 124.103 0.570 40 0 ACABRN OC[C@@H](O)COc1ccc(F)cc1 6512589 351352624 /nfs/dbraw/zinc/35/26/24/351352624.db2.gz AKWLXYPVWJFZMG-MRVPVSSYSA-N 0 0 186.182 0.558 40 0 ACABRN NC(=O)c1cccc(NC(N)=S)c1 6511558 351352855 /nfs/dbraw/zinc/35/28/55/351352855.db2.gz WURRKRTXLQUOSD-UHFFFAOYSA-N 0 0 195.247 0.441 40 0 ACABRN C[C@@H](O)c1nc(C(N)=O)cs1 6932327 351355223 /nfs/dbraw/zinc/35/52/23/351355223.db2.gz HACFHTFGKGFYDM-GSVOUGTGSA-N 0 0 172.209 0.295 40 0 ACABRN C[C@@H]1CCC[NH2+][C@H]1C(=O)[O-] 8240970 351355405 /nfs/dbraw/zinc/35/54/05/351355405.db2.gz BGYDRACYCBSXEE-PHDIDXHHSA-N 0 0 143.186 0.459 40 0 ACABRN OC[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1CO 8575894 351355916 /nfs/dbraw/zinc/35/59/16/351355916.db2.gz IGHHPVIMEQGKNE-BZNPZCIMSA-N 0 0 154.209 0.409 40 0 ACABRN CCOc1ccc(C(N)=O)cc1N 9239589 351358572 /nfs/dbraw/zinc/35/85/72/351358572.db2.gz LWEZLPOWMCXJMG-UHFFFAOYSA-N 0 0 180.207 0.766 40 0 ACABRN O=c1cc(CF)[nH]c(=S)[nH]1 8830764 351358859 /nfs/dbraw/zinc/35/88/59/351358859.db2.gz PTFKKKOYWVQBCY-UHFFFAOYSA-N 0 0 160.173 0.940 40 0 in-vitro ACABRN C[C@@H]1S[C@@H](C)C(=O)NC1=O 11919883 351361859 /nfs/dbraw/zinc/36/18/59/351361859.db2.gz ZIYLSVGYVXYZTA-IMJSIDKUSA-N 0 0 159.210 0.153 40 0 ACABRN C[C@@H]1CC[C@@H](C)S1(=O)=O 12173676 351362888 /nfs/dbraw/zinc/36/28/88/351362888.db2.gz SHTXSOQYINWPDN-PHDIDXHHSA-N 0 0 148.227 0.972 40 0 ACABRN c1cnc(N2CCCCNC2)nc1 12359620 351364091 /nfs/dbraw/zinc/36/40/91/351364091.db2.gz WJRDHLRVHVQCJC-UHFFFAOYSA-N 0 0 178.239 0.624 40 0 ACABRN O[C@H]1CCC2C1C1CC[C@@H](O)C21 12479221 351365061 /nfs/dbraw/zinc/36/50/61/351365061.db2.gz CFYUQSXXJZGPEE-NYLIQKRZSA-N 0 0 168.236 0.774 40 0 ACABRN CC[C@@H](C(N)=O)n1cc(Cl)cn1 12398422 351365286 /nfs/dbraw/zinc/36/52/86/351365286.db2.gz XXJFZGKYPUFKJP-LURJTMIESA-N 0 0 187.630 0.973 40 0 ACABRN O[C@H]1CC[C@@H](O)[C@@H]2CC[C@H]1S2 12416882 351365667 /nfs/dbraw/zinc/36/56/67/351365667.db2.gz GCJMTGFOVFQVGL-SOSBWXJGSA-N 0 0 174.265 0.766 40 0 ACABRN OC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 12410509 351365737 /nfs/dbraw/zinc/36/57/37/351365737.db2.gz AUKWRHADVIQZRJ-ALPUWHEMSA-N 0 0 168.236 0.918 40 0 in-vitro ACABRN OCC1(c2ccncc2)OCCO1 13208347 351367617 /nfs/dbraw/zinc/36/76/17/351367617.db2.gz NETSEQOOMNUTNJ-UHFFFAOYSA-N 0 0 181.191 0.274 40 0 ACABRN OCCc1cc(O)cc(O)c1 13340512 351368407 /nfs/dbraw/zinc/36/84/07/351368407.db2.gz PEYBRQZZBUIAKX-UHFFFAOYSA-N 0 0 154.165 0.633 40 0 ACABRN CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC1=O 13413533 351368966 /nfs/dbraw/zinc/36/89/66/351368966.db2.gz JDRIJDPCYNFZIT-FSDSQADBSA-N 0 0 184.239 0.036 40 0 biogenic,in-vitro ACABRN OC[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 13410243 351369237 /nfs/dbraw/zinc/36/92/37/351369237.db2.gz IGHHPVIMEQGKNE-KZVJFYERSA-N 0 0 154.209 0.409 40 0 ACABRN CCSc1ncnc2c1nnn2C 13531671 351369856 /nfs/dbraw/zinc/36/98/56/351369856.db2.gz AKUWHQFSIQXKDN-UHFFFAOYSA-N 0 0 195.251 0.870 40 0 ACABRN c1nnc(Cc2nnco2)o1 13608840 351370953 /nfs/dbraw/zinc/37/09/53/351370953.db2.gz HICQEXFCYPMUOA-UHFFFAOYSA-N 0 0 152.113 0.043 40 0 ACABRN O=[N+]([O-])C=C1CCCCN1 13551357 351371589 /nfs/dbraw/zinc/37/15/89/351371589.db2.gz SKKTZJVNTSSCLS-WAYWQWQTSA-N 0 0 142.158 0.878 40 0 ACABRN S=C(Nc1cnccn1)NC1CC1 13784822 351372032 /nfs/dbraw/zinc/37/20/32/351372032.db2.gz OJYMSICDANERHJ-UHFFFAOYSA-N 0 0 194.263 0.925 40 0 ACABRN CCS(=O)(=O)Nc1ccn(C)n1 14248701 351372040 /nfs/dbraw/zinc/37/20/40/351372040.db2.gz IAHLGNGHKJCWIQ-UHFFFAOYSA-N 0 0 189.240 0.182 40 0 ACABRN O=c1[nH]c2cc(Cl)cnc2[nH]c1=O 13766170 351372793 /nfs/dbraw/zinc/37/27/93/351372793.db2.gz YFWLSZXJLSPXTO-UHFFFAOYSA-N 0 0 197.581 0.677 40 0 ACABRN CC(C)(O)[C@@H]1CC[C@](C)(O)C[C@@H]1O 14588537 351373784 /nfs/dbraw/zinc/37/37/84/351373784.db2.gz JRNAYJOJYCECDH-WEDXCCLWSA-N 0 0 188.267 0.669 40 0 biogenic,in-vitro ACABRN CC(C)(O)[C@H]1CC[C@](C)(O)C[C@@H]1O 14588538 351375088 /nfs/dbraw/zinc/37/50/88/351375088.db2.gz JRNAYJOJYCECDH-NRPADANISA-N 0 0 188.267 0.669 40 0 biogenic,in-vitro ACABRN C[C@@H]1C[C@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1 14594569 351375199 /nfs/dbraw/zinc/37/51/99/351375199.db2.gz MKPZLFSGCUYQEY-JKPBTABPSA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN O=c1[nH][nH]c2ccc(O)cc12 14983640 351376732 /nfs/dbraw/zinc/37/67/32/351376732.db2.gz IWAVRNMDRLJANM-UHFFFAOYSA-N 0 0 150.137 0.974 40 0 ACABRN OCc1cc(F)cc(CO)c1 14985601 351377240 /nfs/dbraw/zinc/37/72/40/351377240.db2.gz GLUHEJJGJWXGGF-UHFFFAOYSA-N 0 0 156.156 0.810 40 0 ACABRN O=c1[nH]ccc2c1OCC2 15021969 351377865 /nfs/dbraw/zinc/37/78/65/351377865.db2.gz SPBJRMWEONVWDW-UHFFFAOYSA-N 0 0 137.138 0.310 40 0 ACABRN O[C@H]1C[C@@H]2C[C@H]1C[C@H]2O 15858163 351379298 /nfs/dbraw/zinc/37/92/98/351379298.db2.gz YHUQPGPXJUVMNN-ZTYPAOSTSA-N 0 0 128.171 0.138 40 0 ACABRN OC1C[C@@H]2C[C@@H]2C1 16698377 351379913 /nfs/dbraw/zinc/37/99/13/351379913.db2.gz YKXMZSYOSBDLMM-XEAPYIEGSA-N 0 0 98.145 0.777 40 0 ACABRN CC(C)COC[C@H](O)CO 16575313 351379980 /nfs/dbraw/zinc/37/99/80/351379980.db2.gz XGHAAJWWNQHCQI-SSDOTTSWSA-N 0 0 148.202 0.012 40 0 ACABRN CCOc1nc2nonc2nc1NO 16688049 351379993 /nfs/dbraw/zinc/37/99/93/351379993.db2.gz UZWNUGBRMFFUMQ-UHFFFAOYSA-N 0 0 197.154 0.213 40 0 ACABRN O=c1nc2ccc3[nH]s[nH]c3c2n1 16430935 351380131 /nfs/dbraw/zinc/38/01/31/351380131.db2.gz RREHJXJDCWJHRU-UHFFFAOYSA-N 0 0 192.203 0.861 40 0 ACABRN CCSCCOCCO 16693631 351380230 /nfs/dbraw/zinc/38/02/30/351380230.db2.gz YGSGXWQOKGBZLH-UHFFFAOYSA-N 0 0 150.243 0.748 40 0 ACABRN CC(C)COC[C@@H](O)CO 16575311 351380410 /nfs/dbraw/zinc/38/04/10/351380410.db2.gz XGHAAJWWNQHCQI-ZETCQYMHSA-N 0 0 148.202 0.012 40 0 ACABRN NCc1noc(CN2CCCC2)n1 16944069 351381192 /nfs/dbraw/zinc/38/11/92/351381192.db2.gz LWXRLKZPQIPAAT-UHFFFAOYSA-N 0 0 182.227 0.124 40 0 ACABRN NCc1noc(CN2CCCCC2)n1 16944072 351381404 /nfs/dbraw/zinc/38/14/04/351381404.db2.gz SAEBWYJHLUAZLA-UHFFFAOYSA-N 0 0 196.254 0.514 40 0 ACABRN OC1[C@H]2CCC[C@@H]1COC2 16969564 351381499 /nfs/dbraw/zinc/38/14/99/351381499.db2.gz XTYFHQIXFUBAIG-DHBOJHSNSA-N 0 0 142.198 0.794 40 0 ACABRN CC(C)CCc1c(N)[nH]c(N)nc1=O 16939389 351381532 /nfs/dbraw/zinc/38/15/32/351381532.db2.gz NXNZQDMDARVZET-UHFFFAOYSA-N 0 0 196.254 0.523 40 0 ACABRN O[C@H]1C2CCC(CC2)[C@H]1O 16952611 351381635 /nfs/dbraw/zinc/38/16/35/351381635.db2.gz CAAYXBDSDAWZJZ-HYNHDVCUSA-N 0 0 142.198 0.528 40 0 ACABRN O=c1[nH]c2c[nH]c(=S)nc2[nH]1 16970394 351381704 /nfs/dbraw/zinc/38/17/04/351381704.db2.gz DXKLAQMZDYZMFM-UHFFFAOYSA-N 0 0 168.181 0.309 40 0 ACABRN CC[C@@H](C)c1c(O)nc(N)[nH]c1=O 17111582 351382160 /nfs/dbraw/zinc/38/21/60/351382160.db2.gz OIOCSEBEOUVFGB-SCSAIBSYSA-N 0 0 183.211 0.571 40 0 ACABRN O=c1[nH]cncc1CCC1OCCO1 17040232 351382223 /nfs/dbraw/zinc/38/22/23/351382223.db2.gz PVBIGHXSWZYPNV-UHFFFAOYSA-N 0 0 196.206 0.075 40 0 ACABRN OC/C(Cl)=C(/Cl)CO 17109747 351382242 /nfs/dbraw/zinc/38/22/42/351382242.db2.gz PNOXWLAHLQTHOJ-ARJAWSKDSA-N 0 0 156.996 0.660 40 0 ACABRN C[C@@H]1S[C@H](C)C(=O)NC1=O 17244079 351382260 /nfs/dbraw/zinc/38/22/60/351382260.db2.gz ZIYLSVGYVXYZTA-ZXZARUISSA-N 0 0 159.210 0.153 40 0 ACABRN CC[C@@H](C)c1c(N)[nH]c(N)nc1=O 17039665 351382315 /nfs/dbraw/zinc/38/23/15/351382315.db2.gz UYJMOBXSLDCXBL-SCSAIBSYSA-N 0 0 182.227 0.448 40 0 ACABRN O[C@H]1CC=CC[C@H]1O 17163545 351382828 /nfs/dbraw/zinc/38/28/28/351382828.db2.gz NWVFBFHOQGKOIF-OLQVQODUSA-N 0 0 114.144 0.058 40 0 ACABRN O=NCc1cc(CN=O)[nH]c(=O)n1 17316211 351382982 /nfs/dbraw/zinc/38/29/82/351382982.db2.gz XDMFDKTZAPKCIW-UHFFFAOYSA-N 0 0 182.139 0.715 40 0 ACABRN O[C@H]1[C@H]2CC[C@H](C2)[C@H]1O 18080519 351383458 /nfs/dbraw/zinc/38/34/58/351383458.db2.gz HNMVZUWXQLASRL-UMRXKNAASA-N 0 0 128.171 0.138 40 0 ACABRN O=c1[nH]c(O)cc(=S)[nH]1 17779396 351383570 /nfs/dbraw/zinc/38/35/70/351383570.db2.gz HCFLFBOWTIRGOA-UHFFFAOYSA-N 0 0 144.155 0.138 40 0 ACABRN OCCn1nccc1C1CC1 18001608 351383714 /nfs/dbraw/zinc/38/37/14/351383714.db2.gz KLEJXMQROPZNDF-UHFFFAOYSA-N 0 0 152.197 0.753 40 0 ACABRN OC[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1CO 18006764 351383773 /nfs/dbraw/zinc/38/37/73/351383773.db2.gz FYTVZXRDKATZTF-YNFQOJQRSA-N 0 0 168.236 0.799 40 0 ACABRN O[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1O 18055884 351383895 /nfs/dbraw/zinc/38/38/95/351383895.db2.gz HNMVZUWXQLASRL-RNGGSSJXSA-N 0 0 128.171 0.138 40 0 ACABRN O[C@H]1C[C@H]2CCC[C@H]2C[C@H]1O 18057556 351383955 /nfs/dbraw/zinc/38/39/55/351383955.db2.gz DRSQPFOPSKFTLI-OJOKCITNSA-N 0 0 156.225 0.918 40 0 ACABRN CCSc1ncc(N)c(=O)[nH]1 17824431 351384168 /nfs/dbraw/zinc/38/41/68/351384168.db2.gz QDJFYPJDXCWGLG-UHFFFAOYSA-N 0 0 171.225 0.464 40 0 ACABRN O=c1[nH]cnc2c1nc1n2CCS1 17822567 351384284 /nfs/dbraw/zinc/38/42/84/351384284.db2.gz HVYYKMWXZWPMPG-UHFFFAOYSA-N 0 0 194.219 0.225 40 0 ACABRN C[C@@H]1COc2ccnn2C1 18554885 351384879 /nfs/dbraw/zinc/38/48/79/351384879.db2.gz IMMKANYCMSJHMF-LURJTMIESA-N 0 0 138.170 0.912 40 0 ACABRN Oc1cnc2[nH]cnc2c1 18544047 351385180 /nfs/dbraw/zinc/38/51/80/351385180.db2.gz JLKCVUZFBPLUQH-UHFFFAOYSA-N 0 0 135.126 0.664 40 0 ACABRN O=c1cc2c[nH+][n-]c2c[nH]1 18551758 351385237 /nfs/dbraw/zinc/38/52/37/351385237.db2.gz XCRKRGZMCITMSL-UHFFFAOYSA-N 0 0 135.126 0.251 40 0 in-vitro ACABRN O[C@H]1CC[C@@H]2[C@@H]1CC[C@H]2O 18716182 351386819 /nfs/dbraw/zinc/38/68/19/351386819.db2.gz ZAQZPNNBRRVLSI-SOSBWXJGSA-N 0 0 142.198 0.528 40 0 ACABRN CCOc1nc(O)c(C)c(=O)o1 19205523 351387797 /nfs/dbraw/zinc/38/77/97/351387797.db2.gz OCIIDRXFOVDJND-UHFFFAOYSA-N 0 0 171.152 0.448 40 0 ACABRN CC(C)C[C@H](C)NN 19273005 351388568 /nfs/dbraw/zinc/38/85/68/351388568.db2.gz UNJASMJCUINBIS-LURJTMIESA-N 0 0 116.208 0.884 40 0 ACABRN C[C@@H]1C[C@H]1CNN 19278892 351388620 /nfs/dbraw/zinc/38/86/20/351388620.db2.gz PEMSSOFWUSHKLU-UHNVWZDZSA-N 0 0 100.165 0.106 40 0 in-vitro ACABRN CCSCN1CCN(C)CC1 19368957 351389576 /nfs/dbraw/zinc/38/95/76/351389576.db2.gz KMHSUUSTCDGUSS-UHFFFAOYSA-N 0 0 174.313 0.944 40 0 ACABRN CC(C)(O)[C@H]1CC[C@H](O)C[C@@H]1O 19910849 351397721 /nfs/dbraw/zinc/39/77/21/351397721.db2.gz AZJLVMFZRGAAHR-FXQIFTODSA-N 0 0 174.240 0.279 40 0 ACABRN CC(C)C(=O)Nc1nonc1N 20136148 351401430 /nfs/dbraw/zinc/40/14/30/351401430.db2.gz LIVNZNLHYUVEFD-UHFFFAOYSA-N 0 0 170.172 0.246 40 0 ACABRN CC(C)C[C@@H]1C=C([O-])NC(=[NH2+])N1 20134745 351401516 /nfs/dbraw/zinc/40/15/16/351401516.db2.gz CADOGKVSDSOXSO-ZCFIWIBFSA-N 0 0 169.228 0.236 40 0 ACABRN CCOc1ccc(N)cc1C(N)=O 20155768 351401746 /nfs/dbraw/zinc/40/17/46/351401746.db2.gz BNMANAPXWHWJCP-UHFFFAOYSA-N 0 0 180.207 0.766 40 0 ACABRN CC(C)C(=O)N1CCN(C)CC1 20191761 351401933 /nfs/dbraw/zinc/40/19/33/351401933.db2.gz BDRXIHMSZOYUAN-UHFFFAOYSA-N 0 0 170.256 0.416 40 0 ACABRN S=C1NCN(CC2CC2)CN1 20413269 351403559 /nfs/dbraw/zinc/40/35/59/351403559.db2.gz BCLDIWSLILNEOB-UHFFFAOYSA-N 0 0 171.269 0.091 40 0 ACABRN C[C@@H](Oc1ccc(C=O)cc1)C(N)=O 20297637 351404345 /nfs/dbraw/zinc/40/43/45/351404345.db2.gz DUDNGQXUMJEXMR-SSDOTTSWSA-N 0 0 193.202 0.752 40 0 ACABRN C[C@@H](Oc1cccc(N)c1)C(N)=O 20388327 351404554 /nfs/dbraw/zinc/40/45/54/351404554.db2.gz QHVAEUSDENYBOO-ZCFIWIBFSA-N 0 0 180.207 0.521 40 0 ACABRN OCN1CCn2c1nc1ccccc12 20534067 351406127 /nfs/dbraw/zinc/40/61/27/351406127.db2.gz AOYCABBAVATVJI-UHFFFAOYSA-N 0 0 189.218 0.806 40 0 ACABRN O[C@@H]1CCOc2cccnc21 20974570 351407475 /nfs/dbraw/zinc/40/74/75/351407475.db2.gz LBJIGHHXJKIVCK-ZCFIWIBFSA-N 0 0 151.165 0.898 40 0 ACABRN O[C@H]1CCOc2cccnc21 20974575 351407885 /nfs/dbraw/zinc/40/78/85/351407885.db2.gz LBJIGHHXJKIVCK-LURJTMIESA-N 0 0 151.165 0.898 40 0 ACABRN C[C@@H]1C[NH2+]CC[C@H]1CC(=O)[O-] 21986776 351410072 /nfs/dbraw/zinc/41/00/72/351410072.db2.gz GFBDQTKDCVNTTR-RQJHMYQMSA-N 0 0 157.213 0.707 40 0 ACABRN C[C@@H]1CC[C@@H](CC(=O)[O-])[NH2+]1 21986757 351410358 /nfs/dbraw/zinc/41/03/58/351410358.db2.gz KIZLMSXUEMECGH-RITPCOANSA-N 0 0 143.186 0.602 40 0 ACABRN OC[C@H]1CC=C[C@@H](O)C1 21987197 351410298 /nfs/dbraw/zinc/41/02/98/351410298.db2.gz JMVASHRLICGBHU-NKWVEPMBSA-N 0 0 128.171 0.306 40 0 in-vitro ACABRN OC[C@@H]1CC=C[C@H](O)C1 21987199 351410306 /nfs/dbraw/zinc/41/03/06/351410306.db2.gz JMVASHRLICGBHU-RQJHMYQMSA-N 0 0 128.171 0.306 40 0 in-vitro ACABRN C[C@@H]1CC[C@H](CC(=O)[O-])[NH2+]1 21986761 351410312 /nfs/dbraw/zinc/41/03/12/351410312.db2.gz KIZLMSXUEMECGH-PHDIDXHHSA-N 0 0 143.186 0.602 40 0 ACABRN C[C@@H](O)c1cccnc1N 21985758 351410317 /nfs/dbraw/zinc/41/03/17/351410317.db2.gz SHHIJGHJYYFDQH-RXMQYKEDSA-N 0 0 138.170 0.717 40 0 ACABRN OC[C@@H]1CC=C[C@@H](O)C1 21987195 351410360 /nfs/dbraw/zinc/41/03/60/351410360.db2.gz JMVASHRLICGBHU-RNFRBKRXSA-N 0 0 128.171 0.306 40 0 in-vitro ACABRN OCCc1ccc(OC[C@@H]2CO2)cc1 22016641 351410912 /nfs/dbraw/zinc/41/09/12/351410912.db2.gz XGTFFRCLROZLAD-LLVKDONJSA-N 0 0 194.230 0.999 40 0 in-vitro ACABRN OCCc1ccc(OC[C@H]2CO2)cc1 22016645 351410983 /nfs/dbraw/zinc/41/09/83/351410983.db2.gz XGTFFRCLROZLAD-NSHDSACASA-N 0 0 194.230 0.999 40 0 in-vitro ACABRN O=Cc1ccnc(NC2CC2)n1 22007466 351411111 /nfs/dbraw/zinc/41/11/11/351411111.db2.gz ZRJHVWLAGLLEAO-UHFFFAOYSA-N 0 0 163.180 0.863 40 0 ACABRN O=Cc1ccnc(N2CCOCC2)n1 22007461 351411442 /nfs/dbraw/zinc/41/14/42/351411442.db2.gz GBCDUCDSMVPGKL-UHFFFAOYSA-N 0 0 193.206 0.126 40 0 ACABRN CC(C)([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 22122483 351411884 /nfs/dbraw/zinc/41/18/84/351411884.db2.gz PSTPJEWKOBHZDQ-ZETCQYMHSA-N 0 0 187.239 0.618 40 0 ACABRN CC(C)([NH2+]C[C@H]1CCCO1)C(=O)[O-] 22122487 351412172 /nfs/dbraw/zinc/41/21/72/351412172.db2.gz PSTPJEWKOBHZDQ-SSDOTTSWSA-N 0 0 187.239 0.618 40 0 ACABRN CC[C@@H](C(=O)OC)N(C)C 22123149 351412657 /nfs/dbraw/zinc/41/26/57/351412657.db2.gz BRBDXQKDWYTBSM-LURJTMIESA-N 0 0 145.202 0.500 40 0 ACABRN OCC1=NO[C@@H]2CCC[C@H]12 24284659 351415838 /nfs/dbraw/zinc/41/58/38/351415838.db2.gz JWPXWQQXJHQIEA-IYSWYEEDSA-N 0 0 141.170 0.534 40 0 ACABRN OCC1=NO[C@H]2CCC[C@H]12 24284666 351416092 /nfs/dbraw/zinc/41/60/92/351416092.db2.gz JWPXWQQXJHQIEA-VDTYLAMSSA-N 0 0 141.170 0.534 40 0 ACABRN OCC1=NO[C@@H]2CCC[C@@H]12 24284672 351416158 /nfs/dbraw/zinc/41/61/58/351416158.db2.gz JWPXWQQXJHQIEA-CAHLUQPWSA-N 0 0 141.170 0.534 40 0 ACABRN OCC1=NO[C@H]2CCC[C@@H]12 24284678 351416258 /nfs/dbraw/zinc/41/62/58/351416258.db2.gz JWPXWQQXJHQIEA-FSPLSTOPSA-N 0 0 141.170 0.534 40 0 ACABRN O=Cc1nnc2ccccn12 24551745 351417061 /nfs/dbraw/zinc/41/70/61/351417061.db2.gz WHTPLKVNXSJTRO-UHFFFAOYSA-N 0 0 147.137 0.542 40 0 ACABRN OCc1nnc2ccccn12 24550864 351417065 /nfs/dbraw/zinc/41/70/65/351417065.db2.gz XGHUVYRTYRTXBO-UHFFFAOYSA-N 0 0 149.153 0.222 40 0 ACABRN O=Cn1ncc2ccncc21 24409964 351417265 /nfs/dbraw/zinc/41/72/65/351417265.db2.gz UBFPWXQKMGWUKH-UHFFFAOYSA-N 0 0 147.137 0.470 40 0 ACABRN O=Cc1nnc2n1CCCC2 24541107 351417324 /nfs/dbraw/zinc/41/73/24/351417324.db2.gz QVWVMXFYWPHJKL-UHFFFAOYSA-N 0 0 151.169 0.427 40 0 ACABRN CC(C)COc1ccc(NN)nn1 26438679 351418089 /nfs/dbraw/zinc/41/80/89/351418089.db2.gz FRGRLIDELGXLLC-UHFFFAOYSA-N 0 0 182.227 0.797 40 0 ACABRN C[C@@H]1CN2CCO[C@@]2(C)O1 25624004 351418217 /nfs/dbraw/zinc/41/82/17/351418217.db2.gz AFRVEOQRRBJDRI-RQJHMYQMSA-N 0 0 143.186 0.411 40 0 in-vitro ACABRN O[C@H]1COc2ncccc21 25922385 351418253 /nfs/dbraw/zinc/41/82/53/351418253.db2.gz MMDXUEZJGJQZDK-LURJTMIESA-N 0 0 137.138 0.507 40 0 ACABRN O[C@@H]1COc2cnccc21 25922228 351418364 /nfs/dbraw/zinc/41/83/64/351418364.db2.gz PPTDIKMUCVBKQJ-ZCFIWIBFSA-N 0 0 137.138 0.507 40 0 in-vitro ACABRN O[C@@H]1COc2ncccc21 25922377 351418436 /nfs/dbraw/zinc/41/84/36/351418436.db2.gz MMDXUEZJGJQZDK-ZCFIWIBFSA-N 0 0 137.138 0.507 40 0 ACABRN O=Cc1cnc2[nH]cnc2c1 26460404 351419601 /nfs/dbraw/zinc/41/96/01/351419601.db2.gz GLNNBBMOCZIOAR-UHFFFAOYSA-N 0 0 147.137 0.770 40 0 ACABRN OCc1ccnc2[nH]cnc12 26460424 351419268 /nfs/dbraw/zinc/41/92/68/351419268.db2.gz HTZLGWDAFVWCKM-UHFFFAOYSA-N 0 0 149.153 0.450 40 0 ACABRN O=Cc1cncc(C=O)c1 26522414 351419275 /nfs/dbraw/zinc/41/92/75/351419275.db2.gz KFISEQOLPGMMBB-UHFFFAOYSA-N 0 0 135.122 0.707 40 0 ACABRN O=c1ccc(=S)[nH][nH]1 26441226 351419327 /nfs/dbraw/zinc/41/93/27/351419327.db2.gz SRYILVFXQKHDGZ-UHFFFAOYSA-N 0 0 128.156 0.059 40 0 ACABRN OCc1cc(Cl)n[nH]1 26898271 351420884 /nfs/dbraw/zinc/42/08/84/351420884.db2.gz JGRALTSGNVBWLM-UHFFFAOYSA-N 0 0 132.550 0.555 40 0 ACABRN CCOc1cc(C(=O)OC)on1 31776768 351423578 /nfs/dbraw/zinc/42/35/78/351423578.db2.gz XFRFBNBOBMPVGL-UHFFFAOYSA-N 0 0 171.152 0.860 40 0 ACABRN CC[C@@H](C)NC(=O)c1ccnn1C 28576853 351422037 /nfs/dbraw/zinc/42/20/37/351422037.db2.gz RGGFIROVNXINIF-SSDOTTSWSA-N 0 0 181.239 0.948 40 0 ACABRN OCc1cnc(Br)o1 30678085 351422237 /nfs/dbraw/zinc/42/22/37/351422237.db2.gz YHORZBKNAWWYAP-UHFFFAOYSA-N 0 0 177.985 0.929 40 0 ACABRN CC(C)CNC(=O)c1ccn(C)n1 28576735 351422613 /nfs/dbraw/zinc/42/26/13/351422613.db2.gz VANKTXPAASGPOO-UHFFFAOYSA-N 0 0 181.239 0.806 40 0 ACABRN CCO[C@@H]1NC(C)(C)CO1 31719750 351422905 /nfs/dbraw/zinc/42/29/05/351422905.db2.gz YMNGJLLTULZTEA-LURJTMIESA-N 0 0 145.202 0.705 40 0 ACABRN C[C@@H]1CN(C(=S)[S-])[C@H](C)C[NH2+]1 31624002 351423174 /nfs/dbraw/zinc/42/31/74/351423174.db2.gz WZGAXFZTASRQJD-PHDIDXHHSA-N 0 0 190.337 0.883 40 0 ACABRN C[C@@H]1C[NH2+]CCN1C(=S)[S-] 31302416 351423316 /nfs/dbraw/zinc/42/33/16/351423316.db2.gz HLYCTXRRGDDBOW-RXMQYKEDSA-N 0 0 176.310 0.495 40 0 ACABRN c1csnn1 31297620 351423345 /nfs/dbraw/zinc/42/33/45/351423345.db2.gz UGUHFDPGDQDVGX-UHFFFAOYSA-N 0 0 86.119 0.538 40 0 in-vitro ACABRN C[C@@H]1[NH2+]CCN(C(=S)[S-])[C@H]1C 31624007 351423411 /nfs/dbraw/zinc/42/34/11/351423411.db2.gz MLENYZFKVAWVNB-WDSKDSINSA-N 0 0 190.337 0.883 40 0 ACABRN CCO[C@H]1NC(C)(C)CO1 31719751 351423436 /nfs/dbraw/zinc/42/34/36/351423436.db2.gz YMNGJLLTULZTEA-ZCFIWIBFSA-N 0 0 145.202 0.705 40 0 ACABRN S=C([S-])N1CC[NH2+]CC1 31291874 351423471 /nfs/dbraw/zinc/42/34/71/351423471.db2.gz IDIICHZCEIGXGB-UHFFFAOYSA-N 0 0 162.283 0.106 40 0 endogenous,in-man ACABRN CCCCNC(=N)NC#N 31600567 351423617 /nfs/dbraw/zinc/42/36/17/351423617.db2.gz MHDCDPXQCUJWCH-UHFFFAOYSA-N 0 0 140.190 0.382 40 0 ACABRN O=c1[nH]cncc1-c1ccncc1 31571205 351423634 /nfs/dbraw/zinc/42/36/34/351423634.db2.gz MZDSAQFMGVWPIS-UHFFFAOYSA-N 0 0 173.175 0.832 40 0 ACABRN S=C([S-])N1CCC[NH2+]CC1 31961874 351424419 /nfs/dbraw/zinc/42/44/19/351424419.db2.gz QBIGTYKVSINMJS-UHFFFAOYSA-N 0 0 176.310 0.496 40 0 ACABRN COCc1cc(C)nc(N)c1C(N)=O 32203723 351427342 /nfs/dbraw/zinc/42/73/42/351427342.db2.gz CGPKMPSZBMWDLO-UHFFFAOYSA-N 0 0 195.222 0.218 40 0 ACABRN CC[C@@H](C)NC(=O)c1cnn(C)c1 32648182 351428419 /nfs/dbraw/zinc/42/84/19/351428419.db2.gz NBGWWENHIWWHST-SSDOTTSWSA-N 0 0 181.239 0.948 40 0 ACABRN CCOc1ccc(OCC(N)=O)cc1 33432882 351430483 /nfs/dbraw/zinc/43/04/83/351430483.db2.gz NVFPXVWESDCNIS-UHFFFAOYSA-N 0 0 195.218 0.949 40 0 ACABRN C[C@@H]1[NH2+]CCN(C(=S)[S-])[C@@H]1C 33371584 351430491 /nfs/dbraw/zinc/43/04/91/351430491.db2.gz MLENYZFKVAWVNB-NTSWFWBYSA-N 0 0 190.337 0.883 40 0 ACABRN CC(=O)NCc1noc(C)n1 33749729 351432307 /nfs/dbraw/zinc/43/23/07/351432307.db2.gz WPORVNCLJLUSBN-UHFFFAOYSA-N 0 0 155.157 0.014 40 0 ACABRN O=C1[C@@H](O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 33747986 351432411 /nfs/dbraw/zinc/43/24/11/351432411.db2.gz UDDIWRLVXQHDBU-WCMLQCRESA-N 0 0 150.177 0.368 40 0 ACABRN N=C(N)Nc1nc2cccnc2o1 33784144 351432443 /nfs/dbraw/zinc/43/24/43/351432443.db2.gz ZEFSJAZXTKHFFI-UHFFFAOYSA-N 0 0 177.167 0.528 40 0 ACABRN O=Cc1cc(CO)co1 33831818 351432557 /nfs/dbraw/zinc/43/25/57/351432557.db2.gz GYQBROOJXNICMZ-UHFFFAOYSA-N 0 0 126.111 0.584 40 0 biogenic,in-vitro ACABRN CCOc1cnc[nH]c1=O 33854913 351432734 /nfs/dbraw/zinc/43/27/34/351432734.db2.gz UHKRHNIGJXUSMF-UHFFFAOYSA-N 0 0 140.142 0.169 40 0 ACABRN CC[C@@H](C(=O)OC)N1CCCC1=O 33975317 351433805 /nfs/dbraw/zinc/43/38/05/351433805.db2.gz QRQVFVYABBZXFO-ZETCQYMHSA-N 0 0 185.223 0.560 40 0 ACABRN O=Cc1ccc[n+]([O-])c1 33986585 351433971 /nfs/dbraw/zinc/43/39/71/351433971.db2.gz LNYJHQOHEHEMOO-UHFFFAOYSA-N 0 0 123.111 0.133 40 0 in-vitro ACABRN O=c1[nH]c2ccc(O)cc2[nH]1 34108212 351434371 /nfs/dbraw/zinc/43/43/71/351434371.db2.gz LVWUZNNDSSEHBV-UHFFFAOYSA-N 0 0 150.137 0.562 40 0 ACABRN C[C@@H]1CC[NH2+]C[C@H]1C(=O)[O-] 34119856 351434493 /nfs/dbraw/zinc/43/44/93/351434493.db2.gz WKOFYEXTIWYYNM-PHDIDXHHSA-N 0 0 143.186 0.317 40 0 ACABRN C[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 34119859 351434512 /nfs/dbraw/zinc/43/45/12/351434512.db2.gz CBDSIHCOUDRMMA-WDSKDSINSA-N 0 0 143.186 0.317 40 0 ACABRN CCOc1cn[nH]c1 34069053 351434525 /nfs/dbraw/zinc/43/45/25/351434525.db2.gz BPRNZDDUXRNPLK-UHFFFAOYSA-N 0 0 112.132 0.808 40 0 ACABRN OC[C@@H]1C[C@H]2CC[C@@H]1O2 34108055 351434677 /nfs/dbraw/zinc/43/46/77/351434677.db2.gz VCNMKDHFISMVQL-XVMARJQXSA-N 0 0 128.171 0.546 40 0 ACABRN OC[C@H]1C[C@H]2CC[C@@H]1O2 34108056 351434918 /nfs/dbraw/zinc/43/49/18/351434918.db2.gz VCNMKDHFISMVQL-QYNIQEEDSA-N 0 0 128.171 0.546 40 0 ACABRN C[C@@H]1CCC(=O)c2nccc(=O)n21 34099509 351435139 /nfs/dbraw/zinc/43/51/39/351435139.db2.gz YQGXEDNTJHSGRK-ZCFIWIBFSA-N 0 0 178.191 0.781 40 0 ACABRN O=c1[nH]c2c(c(=O)o1)CCCC2 34160386 351435960 /nfs/dbraw/zinc/43/59/60/351435960.db2.gz SEMIIYLLPWLNMR-UHFFFAOYSA-N 0 0 167.164 0.207 40 0 in-vitro ACABRN O=c1cc[nH]c2c[nH]nc12 34141404 351436067 /nfs/dbraw/zinc/43/60/67/351436067.db2.gz ACDUJQGKAQGANY-UHFFFAOYSA-N 0 0 135.126 0.664 40 0 ACABRN CC(C)C[C@@H](O)CCO 34189363 351436780 /nfs/dbraw/zinc/43/67/80/351436780.db2.gz CXIXEMXKCTZXTQ-ZETCQYMHSA-N 0 0 132.203 0.776 40 0 ACABRN CC(C)C[C@H](O)CCO 34189361 351436835 /nfs/dbraw/zinc/43/68/35/351436835.db2.gz CXIXEMXKCTZXTQ-SSDOTTSWSA-N 0 0 132.203 0.776 40 0 ACABRN OC1CN(Cc2cccnc2)C1 34224361 351436942 /nfs/dbraw/zinc/43/69/42/351436942.db2.gz HQTMZLJWDUNAKN-UHFFFAOYSA-N 0 0 164.208 0.258 40 0 ACABRN CCOc1ccc(N)c(N)n1 34317761 351437622 /nfs/dbraw/zinc/43/76/22/351437622.db2.gz KMTPGXHWMNBDJU-UHFFFAOYSA-N 0 0 153.185 0.645 40 0 ACABRN Cc1cccc(-n2cnnn2)c1 34300638 351437653 /nfs/dbraw/zinc/43/76/53/351437653.db2.gz YNRHXRGSDWKRDA-UHFFFAOYSA-N 0 0 160.180 0.971 40 0 ACABRN Cc1ccnc(CCO)c1 34317094 351437732 /nfs/dbraw/zinc/43/77/32/351437732.db2.gz FHSJJAZIXYDSPP-UHFFFAOYSA-N 0 0 137.182 0.925 40 0 ACABRN OC[C@H]1CC(Br)=NO1 34275877 351437905 /nfs/dbraw/zinc/43/79/05/351437905.db2.gz WHYBJMZOIKMVCQ-GSVOUGTGSA-N 0 0 180.001 0.476 40 0 ACABRN O=c1ccnc(-c2ccncc2)[nH]1 34345825 351439072 /nfs/dbraw/zinc/43/90/72/351439072.db2.gz NLFRUPSAGIMPEK-UHFFFAOYSA-N 0 0 173.175 0.832 40 0 ACABRN Cc1ncsc1CC(N)=O 34450913 351440432 /nfs/dbraw/zinc/44/04/32/351440432.db2.gz ODYSYKNRCPOVRB-UHFFFAOYSA-N 0 0 156.210 0.479 40 0 ACABRN NC(=O)c1ccnnc1Cl 34478053 351441644 /nfs/dbraw/zinc/44/16/44/351441644.db2.gz NMWNMTUXQKDRSD-UHFFFAOYSA-N 0 0 157.560 0.229 40 0 ACABRN CCOC(=O)C=C(N)c1ccccn1 34568274 351442480 /nfs/dbraw/zinc/44/24/80/351442480.db2.gz YYJBOEYBEJCPES-FPLPWBNLSA-N 0 0 192.218 0.944 40 0 ACABRN OCC[NH2+]Cc1ccc(Cl)nc1 34549396 351442488 /nfs/dbraw/zinc/44/24/88/351442488.db2.gz OCYPTFVOJTXARY-UHFFFAOYSA-N 0 0 186.642 0.817 40 0 ACABRN O=c1[n-]c(-c2ccc(F)cc2)n[nH]1 34567785 351442696 /nfs/dbraw/zinc/44/26/96/351442696.db2.gz UIDXXXSBDNXZBG-UHFFFAOYSA-N 0 0 179.154 0.904 40 0 ACABRN OC(C(F)F)C(F)F 34573597 351443696 /nfs/dbraw/zinc/44/36/96/351443696.db2.gz OFPFGFXONBHIFF-UHFFFAOYSA-N 0 0 132.056 0.878 40 0 ACABRN C[C@@H]1CN1C(=O)N(C)C 34598897 351444306 /nfs/dbraw/zinc/44/43/06/351444306.db2.gz VGGNVBNNVSIGKG-RUQIKYNFSA-N 0 0 128.175 0.372 40 0 ACABRN OCC[C@H](O)c1ccncc1 35079942 351448037 /nfs/dbraw/zinc/44/80/37/351448037.db2.gz QDPWSASGSYTONB-QMMMGPOBSA-N 0 0 153.181 0.497 40 0 ACABRN O[C@H]1CCN[C@@H](C(F)(F)F)C1 35029270 351448335 /nfs/dbraw/zinc/44/83/35/351448335.db2.gz MNFGDTYUQGCQBE-CRCLSJGQSA-N 0 0 169.146 0.662 40 0 in-vitro ACABRN C[C@@H]1C[C@H](O)/C=C/[C@H](O)/C=C\C(=O)O1 35458088 351450199 /nfs/dbraw/zinc/45/01/99/351450199.db2.gz MKPZLFSGCUYQEY-ONSVQNCISA-N 0 0 198.218 0.156 40 0 biogenic,in-vitro ACABRN O=Cc1cnc2n[nH]cc2c1 35569705 351450511 /nfs/dbraw/zinc/45/05/11/351450511.db2.gz MQSNOUMRWQLOGV-UHFFFAOYSA-N 0 0 147.137 0.770 40 0 in-vitro ACABRN O=c1[nH]c2ccccc2nc1CCO 35327106 351450912 /nfs/dbraw/zinc/45/09/12/351450912.db2.gz XCWICZAXQRJUPN-UHFFFAOYSA-N 0 0 190.202 0.458 40 0 ACABRN O=Cc1cnn(-c2ncccn2)c1 35728333 351453704 /nfs/dbraw/zinc/45/37/04/351453704.db2.gz RMZFJMJCQMKFNZ-UHFFFAOYSA-N 0 0 174.163 0.475 40 0 ACABRN C[C@@H]1CN2CCO[C@]2(C)O1 35799623 351454224 /nfs/dbraw/zinc/45/42/24/351454224.db2.gz AFRVEOQRRBJDRI-RNFRBKRXSA-N 0 0 143.186 0.411 40 0 in-vitro ACABRN CC(C)=CCC[C@](C)(O)[C@@H](O)CO 36372691 351456572 /nfs/dbraw/zinc/45/65/72/351456572.db2.gz AAUZPDAUBFXASQ-UWVGGRQHSA-N 0 0 188.267 0.837 40 0 biogenic,in-vitro ACABRN OCc1cn(-c2ccccn2)nn1 36624746 351457648 /nfs/dbraw/zinc/45/76/48/351457648.db2.gz HAGUVTMLFJHPMF-UHFFFAOYSA-N 0 0 176.179 0.155 40 0 ACABRN c1ncc2c(n1)CCC2 36466068 351457767 /nfs/dbraw/zinc/45/77/67/351457767.db2.gz BJUPTJXRJDXLHF-UHFFFAOYSA-N 0 0 120.155 0.965 40 0 ACABRN OCc1nnc(-c2ccco2)o1 36761566 351458613 /nfs/dbraw/zinc/45/86/13/351458613.db2.gz QMAXZKCDVAAHJA-UHFFFAOYSA-N 0 0 166.136 0.822 40 0 ACABRN OCCn1ncc2c(=S)[nH]cnc21 36724857 351458989 /nfs/dbraw/zinc/45/89/89/351458989.db2.gz SQXDZRCHLUMEDK-UHFFFAOYSA-N 0 0 196.235 0.107 40 0 ACABRN CC(C)C(=O)N1CCC(C(N)=O)CC1 36962888 351462379 /nfs/dbraw/zinc/46/23/79/351462379.db2.gz YDHPBFRCXUVVBF-UHFFFAOYSA-N 0 0 198.266 0.366 40 0 ACABRN O[C@@H]1CCC[C@H]1n1ccnc1 37490120 351470110 /nfs/dbraw/zinc/47/01/10/351470110.db2.gz UFWXFQBIQIVZOP-HTQZYQBOSA-N 0 0 152.197 0.969 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@H](C)NC1=O 37625942 351470745 /nfs/dbraw/zinc/47/07/45/351470745.db2.gz RNRSXLUVEWILOK-NKWVEPMBSA-N 0 0 185.223 0.464 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@@H](C)NC1=O 37625944 351470753 /nfs/dbraw/zinc/47/07/53/351470753.db2.gz RNRSXLUVEWILOK-RNFRBKRXSA-N 0 0 185.223 0.464 40 0 ACABRN CCOC(=O)[C@H]1CC[C@@H](C)NC1=O 37625945 351470793 /nfs/dbraw/zinc/47/07/93/351470793.db2.gz RNRSXLUVEWILOK-RQJHMYQMSA-N 0 0 185.223 0.464 40 0 ACABRN CCOC(=O)[C@H]1CC[C@H](C)NC1=O 37625943 351471091 /nfs/dbraw/zinc/47/10/91/351471091.db2.gz RNRSXLUVEWILOK-BQBZGAKWSA-N 0 0 185.223 0.464 40 0 ACABRN O[C@@H]1CCC[C@@H]1n1cccn1 37694463 351471758 /nfs/dbraw/zinc/47/17/58/351471758.db2.gz BOKRXYSLZWESBK-JGVFFNPUSA-N 0 0 152.197 0.969 40 0 ACABRN CC(C)(O)CN1CCC(=O)CC1 37692373 351472157 /nfs/dbraw/zinc/47/21/57/351472157.db2.gz CKVLPNWQLRXCBN-UHFFFAOYSA-N 0 0 171.240 0.422 40 0 in-vitro ACABRN CC[C@@H](C)[C@@H](C)NN 37745357 351472934 /nfs/dbraw/zinc/47/29/34/351472934.db2.gz VMRUYIGRRYOIOC-PHDIDXHHSA-N 0 0 116.208 0.884 40 0 ACABRN CC[C@H](NN)C(C)C 37755118 351473606 /nfs/dbraw/zinc/47/36/06/351473606.db2.gz CEODKGPDYZIRSB-LURJTMIESA-N 0 0 116.208 0.884 40 0 ACABRN CC[C@@H](NN)C(C)C 37755119 351474286 /nfs/dbraw/zinc/47/42/86/351474286.db2.gz CEODKGPDYZIRSB-ZCFIWIBFSA-N 0 0 116.208 0.884 40 0 ACABRN OCc1ccc(CO)s1 38391921 351481392 /nfs/dbraw/zinc/48/13/92/351481392.db2.gz FLMGKLCSPCZCKP-UHFFFAOYSA-N 0 0 144.195 0.733 40 0 ACABRN OCC12C3C4C1C1C2C3C41F 38915971 351484136 /nfs/dbraw/zinc/48/41/36/351484136.db2.gz ZDTXBKWQVYSGMZ-UHFFFAOYSA-N 0 0 152.168 0.439 40 0 ACABRN c1ncc2n[nH]cc2n1 39053824 351485966 /nfs/dbraw/zinc/48/59/66/351485966.db2.gz APXRHPDHORGIEB-UHFFFAOYSA-N 0 0 120.115 0.353 40 0 in-vitro ACABRN OCCCc1ncccn1 39052304 351485973 /nfs/dbraw/zinc/48/59/73/351485973.db2.gz VVLVIRIPSFVHGI-UHFFFAOYSA-N 0 0 138.170 0.402 40 0 in-vitro ACABRN O=Cc1cnc2c(c1)OCO2 39062151 351486869 /nfs/dbraw/zinc/48/68/69/351486869.db2.gz KZYWCEWLUVVEBR-UHFFFAOYSA-N 0 0 151.121 0.623 40 0 ACABRN Cc1cnc(CO)n1C 39077472 351488676 /nfs/dbraw/zinc/48/86/76/351488676.db2.gz BJHATSCXXDIEIF-UHFFFAOYSA-N 0 0 126.159 0.221 40 0 ACABRN CCn1cnc(CO)c1 39077501 351489017 /nfs/dbraw/zinc/48/90/17/351489017.db2.gz CWOZLRPNGIXFRB-UHFFFAOYSA-N 0 0 126.159 0.395 40 0 ACABRN C[C@@]1(C(=O)[O-])CCC[C@H]1[NH3+] 39083170 351490432 /nfs/dbraw/zinc/49/04/32/351490432.db2.gz XAKRNSMEFCXCML-IYSWYEEDSA-N 0 0 143.186 0.589 40 0 in-vitro ACABRN OCc1cccc(F)c1CO 39088704 351490566 /nfs/dbraw/zinc/49/05/66/351490566.db2.gz UAXMLIVNXZKEOV-UHFFFAOYSA-N 0 0 156.156 0.810 40 0 ACABRN CC(C)C1=NNC(=O)CC1 39095597 351491641 /nfs/dbraw/zinc/49/16/41/351491641.db2.gz CWCDVJSJBVFNJK-UHFFFAOYSA-N 0 0 140.186 0.908 40 0 ACABRN O=C1CC[C@H]2[C@H](O)c3ccoc3CN12 39148397 351496515 /nfs/dbraw/zinc/49/65/15/351496515.db2.gz GGYSUOHHSLYSHY-OIBJUYFYSA-N 0 0 193.202 0.818 40 0 ACABRN O=c1[nH]cc(-c2cccnc2)c(=O)[nH]1 39189862 351496781 /nfs/dbraw/zinc/49/67/81/351496781.db2.gz HSCGEQSGPGIADY-UHFFFAOYSA-N 0 0 189.174 0.125 40 0 ACABRN CC(C)N(C#N)C#N 39203433 351497673 /nfs/dbraw/zinc/49/76/73/351497673.db2.gz XNOLJJOGYZKWSF-UHFFFAOYSA-N 0 0 109.132 0.659 40 0 ACABRN Cc1cc(C(N)=O)nc(Cl)n1 39213108 351497808 /nfs/dbraw/zinc/49/78/08/351497808.db2.gz HXQFAQCFAGEWNN-UHFFFAOYSA-N 0 0 171.587 0.537 40 0 ACABRN O=Cc1nnnn1-c1ccccc1 39279151 351499899 /nfs/dbraw/zinc/49/98/99/351499899.db2.gz JMPVYNJKWJGXEY-UHFFFAOYSA-N 0 0 174.163 0.475 40 0 ACABRN OCc1cc(F)c(F)cc1CO 39294893 351501256 /nfs/dbraw/zinc/50/12/56/351501256.db2.gz ZUGKYQRAGXKKTO-UHFFFAOYSA-N 0 0 174.146 0.949 40 0 ACABRN O=Cc1c[nH]c2c(c1=O)CCC2 39419353 351501909 /nfs/dbraw/zinc/50/19/09/351501909.db2.gz RIYKFRQXFNWGOA-UHFFFAOYSA-N 0 0 163.176 0.676 40 0 in-vitro ACABRN CCONC(C)=O 39391843 351501978 /nfs/dbraw/zinc/50/19/78/351501978.db2.gz MFSUKOCGNJOMDD-UHFFFAOYSA-N 0 0 103.121 0.074 40 0 ACABRN O=C1C=NOC1 39399146 351502014 /nfs/dbraw/zinc/50/20/14/351502014.db2.gz ABFBKQBATYREHU-UHFFFAOYSA-N 0 0 85.062 0.380 40 0 ACABRN NCC(=O)c1ccccc1O 39474782 351503313 /nfs/dbraw/zinc/50/33/13/351503313.db2.gz IVVBMGAANBIBOA-UHFFFAOYSA-N 0 0 151.165 0.534 40 0 ACABRN S=c1[nH]c2c([nH]1)NON2 40174027 351505407 /nfs/dbraw/zinc/50/54/07/351505407.db2.gz ZTKHRWMZHPVTGB-UHFFFAOYSA-N 0 0 144.159 0.756 40 0 ACABRN S=c1[nH]c2nonc2[nH]1 40175437 351505453 /nfs/dbraw/zinc/50/54/53/351505453.db2.gz KNYMPLRZVBJRGJ-UHFFFAOYSA-N 0 0 142.143 0.608 40 0 ACABRN COC(=O)/C=C/c1nccn1C 40539523 351508659 /nfs/dbraw/zinc/50/86/59/351508659.db2.gz HOAZWVSXNZJOQH-ONEGZZNKSA-N 0 0 166.180 0.606 40 0 ACABRN COC(=O)Cc1nccn1C 40539521 351508760 /nfs/dbraw/zinc/50/87/60/351508760.db2.gz OVNUWLQZQUUMSU-UHFFFAOYSA-N 0 0 154.169 0.136 40 0 ACABRN CCOc1cc(CO)ccn1 40882818 351511855 /nfs/dbraw/zinc/51/18/55/351511855.db2.gz CFTDFTSWQRFROI-UHFFFAOYSA-N 0 0 153.181 0.973 40 0 ACABRN CCOc1ncccc1CO 40882801 351512217 /nfs/dbraw/zinc/51/22/17/351512217.db2.gz FPUHJGFEXCYBJG-UHFFFAOYSA-N 0 0 153.181 0.973 40 0 ACABRN CC(C)(N)c1ncno1 40911460 351513529 /nfs/dbraw/zinc/51/35/29/351513529.db2.gz KCXRRDQUFKDMEK-UHFFFAOYSA-N 0 0 127.147 0.263 40 0 ACABRN C[C@@H]1CCCCN1N 41166802 351517088 /nfs/dbraw/zinc/51/70/88/351517088.db2.gz UHHFUGFMQDIJKM-ZCFIWIBFSA-N 0 0 114.192 0.735 40 0 in-vitro ACABRN CCOc1ncc(N)cc1C(N)=O 42139543 351519325 /nfs/dbraw/zinc/51/93/25/351519325.db2.gz IWCUPVYEVZVYEV-UHFFFAOYSA-N 0 0 181.195 0.161 40 0 ACABRN OC[C@H]1CCCN1c1cnccn1 42434683 351521980 /nfs/dbraw/zinc/52/19/80/351521980.db2.gz RLZSMOJZUOCQAC-MRVPVSSYSA-N 0 0 179.223 0.438 40 0 ACABRN OC[C@@H]1CCCN1c1cnccn1 42434684 351523061 /nfs/dbraw/zinc/52/30/61/351523061.db2.gz RLZSMOJZUOCQAC-QMMMGPOBSA-N 0 0 179.223 0.438 40 0 ACABRN O[C@H]1CCc2ncncc2C1 43464331 351527733 /nfs/dbraw/zinc/52/77/33/351527733.db2.gz FPTUMBPKMQEZOF-ZETCQYMHSA-N 0 0 150.181 0.326 40 0 ACABRN O[C@@H]1CCc2ncncc2C1 43464333 351527836 /nfs/dbraw/zinc/52/78/36/351527836.db2.gz FPTUMBPKMQEZOF-SSDOTTSWSA-N 0 0 150.181 0.326 40 0 ACABRN O[C@@H]1C=C[C@H]2[C@H]3C=C[C@H]([C@@H]3O)[C@@H]21 43761729 351533399 /nfs/dbraw/zinc/53/33/99/351533399.db2.gz FKBOWALOYJKNSP-HDBWYCHPSA-N 0 0 164.204 0.326 40 0 ACABRN O[C@H]1C[C@@H]2[C@H]3C=C[C@@H]3[C@H]12 43761910 351532919 /nfs/dbraw/zinc/53/29/19/351532919.db2.gz HJPVPWWTCXGCNP-RLMOJYMMSA-N 0 0 122.167 0.799 40 0 ACABRN O[C@H]1C[C@@H]2[C@H]3C=C[C@@H]3[C@@H]12 43761911 351533146 /nfs/dbraw/zinc/53/31/46/351533146.db2.gz HJPVPWWTCXGCNP-YOWKYNACSA-N 0 0 122.167 0.799 40 0 ACABRN OC[C@@H]1[C@H]2[C@H]3C=C[C@@H]1[C@H](O)C=C[C@@H]32 43761597 351533264 /nfs/dbraw/zinc/53/32/64/351533264.db2.gz NEXMZJXVUAYNDM-OKDNFBLISA-N 0 0 178.231 0.574 40 0 ACABRN O[C@H]1C[C@H]2[C@H]3C=C[C@@H]3[C@@H]12 43761909 351533269 /nfs/dbraw/zinc/53/32/69/351533269.db2.gz HJPVPWWTCXGCNP-DMHSOCPYSA-N 0 0 122.167 0.799 40 0 ACABRN O=c1cnc(-c2cncnc2)c[nH]1 44117679 351535405 /nfs/dbraw/zinc/53/54/05/351535405.db2.gz REZOOMHVWLCXDL-UHFFFAOYSA-N 0 0 174.163 0.227 40 0 ACABRN O=c1cncc(Br)[nH]1 44120052 351535504 /nfs/dbraw/zinc/53/55/04/351535504.db2.gz QCGHZWCRHNVMGM-UHFFFAOYSA-N 0 0 174.985 0.945 40 0 ACABRN OCc1n[nH]cc1Br 44198762 351536462 /nfs/dbraw/zinc/53/64/62/351536462.db2.gz MQZTUEUYKAOHRZ-UHFFFAOYSA-N 0 0 177.001 0.665 40 0 ACABRN CC[C@@H](C)C[C@@H](N)C(=O)OC 44327001 351537585 /nfs/dbraw/zinc/53/75/85/351537585.db2.gz ZQTODRYRYUUUIU-RNFRBKRXSA-N 0 0 159.229 0.923 40 0 ACABRN OCCc1ccc(F)nc1 44380130 351537625 /nfs/dbraw/zinc/53/76/25/351537625.db2.gz KPWCQVPMRCFVFV-UHFFFAOYSA-N 0 0 141.145 0.756 40 0 ACABRN CC[C@@H](C)C[C@H](N)C(=O)OC 44326992 351537739 /nfs/dbraw/zinc/53/77/39/351537739.db2.gz ZQTODRYRYUUUIU-RQJHMYQMSA-N 0 0 159.229 0.923 40 0 ACABRN OCCc1cnc2ccccn12 44380332 351537838 /nfs/dbraw/zinc/53/78/38/351537838.db2.gz FPOVHIFMJVVQFY-UHFFFAOYSA-N 0 0 162.192 0.869 40 0 ACABRN OCCc1cncc(F)c1 44380232 351537856 /nfs/dbraw/zinc/53/78/56/351537856.db2.gz UIYOXZUNVSOMSV-UHFFFAOYSA-N 0 0 141.145 0.756 40 0 ACABRN O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](O)C1C23 45027912 351542106 /nfs/dbraw/zinc/54/21/06/351542106.db2.gz KMEWXMMVQQNLKQ-QZKUORHYSA-N 0 0 166.220 0.550 40 0 ACABRN C[C@@H]1[C@H]2[C@@H]([C@@H]1O)S(=O)(=O)C2(C)C 45027676 351542134 /nfs/dbraw/zinc/54/21/34/351542134.db2.gz IDKDJUVQBOJVIU-UCROKIRRSA-N 0 0 190.264 0.189 40 0 ACABRN C[C@@H]1C=C[C@@H](C)[C@H]2C(=O)N[C@H]12 45069793 351542371 /nfs/dbraw/zinc/54/23/71/351542371.db2.gz PBSLTWLFGSEETL-WCTZXXKLSA-N 0 0 151.209 0.943 40 0 ACABRN OC1C2[C@H]3C4C5[C@H](C1[C@H]43)[C@H]25 45071008 351542387 /nfs/dbraw/zinc/54/23/87/351542387.db2.gz OBPQREKYKZQVQV-ISPGBDRQSA-N 0 0 134.178 0.345 40 0 ACABRN c1nncn1C1=NCCS1 45958520 351544204 /nfs/dbraw/zinc/54/42/04/351544204.db2.gz IDOQQZMOTMDPCW-UHFFFAOYSA-N 0 0 154.198 0.229 40 0 ACABRN Cc1nc2c(Cl)nc(N)nc2n1C 45955402 351544335 /nfs/dbraw/zinc/54/43/35/351544335.db2.gz BJHRAPLOCUFZEQ-UHFFFAOYSA-N 0 0 197.629 0.907 40 0 ACABRN c1nncn1CCCN1CCOCC1 45958456 351544371 /nfs/dbraw/zinc/54/43/71/351544371.db2.gz OFUMBEXLMTZQFN-UHFFFAOYSA-N 0 0 196.254 0.000 40 0 ACABRN CC(C)CNC(=O)CCn1cncn1 48332026 351546025 /nfs/dbraw/zinc/54/60/25/351546025.db2.gz ZPJDFSUMVJFFAB-UHFFFAOYSA-N 0 0 196.254 0.440 40 0 ACABRN CC(C)C1=NNC(=S)NN1 49474182 351547262 /nfs/dbraw/zinc/54/72/62/351547262.db2.gz DVGKFRBYEDKXNJ-UHFFFAOYSA-N 0 0 158.230 0.350 40 0 ACABRN CC[C@@H](C)C1=NNC(=S)NN1 49474180 351547501 /nfs/dbraw/zinc/54/75/01/351547501.db2.gz LGSWTMRYIGYUGH-SCSAIBSYSA-N 0 0 172.257 0.740 40 0 ACABRN CC(C)CC1=NNC(=S)NN1 49474179 351547597 /nfs/dbraw/zinc/54/75/97/351547597.db2.gz PZACOHORINITOS-UHFFFAOYSA-N 0 0 172.257 0.740 40 0 ACABRN O=Cc1ccc2oc(=O)[nH]c2c1 49804780 351549833 /nfs/dbraw/zinc/54/98/33/351549833.db2.gz DYFWPMHZVHAXTO-UHFFFAOYSA-N 0 0 163.132 0.934 40 0 ACABRN c1cncc([C@H]2NCCO2)c1 49804541 351549899 /nfs/dbraw/zinc/54/98/99/351549899.db2.gz XGNZSQNESSJMBY-QMMMGPOBSA-N 0 0 150.181 0.700 40 0 ACABRN c1ccc([C@@H]2NCCO2)nc1 49804538 351550387 /nfs/dbraw/zinc/55/03/87/351550387.db2.gz TWJRHXYHAIPHOX-MRVPVSSYSA-N 0 0 150.181 0.700 40 0 ACABRN c1ccc([C@H]2NCCO2)nc1 49804539 351550459 /nfs/dbraw/zinc/55/04/59/351550459.db2.gz TWJRHXYHAIPHOX-QMMMGPOBSA-N 0 0 150.181 0.700 40 0 ACABRN c1cncc([C@@H]2NCCO2)c1 49804540 351550491 /nfs/dbraw/zinc/55/04/91/351550491.db2.gz XGNZSQNESSJMBY-MRVPVSSYSA-N 0 0 150.181 0.700 40 0 ACABRN OCCN(Cc1cnccn1)C1CC1 50104109 351552112 /nfs/dbraw/zinc/55/21/12/351552112.db2.gz CDJMSPNNFPWCHZ-UHFFFAOYSA-N 0 0 193.250 0.433 40 0 ACABRN C[C@@H]1CCC[C@H](S(N)(=O)=O)C1 50350059 351552926 /nfs/dbraw/zinc/55/29/26/351552926.db2.gz GYWDRHYSRDVXLS-RQJHMYQMSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@@H]1CCCC[C@@H]1S(N)(=O)=O 50350044 351553425 /nfs/dbraw/zinc/55/34/25/351553425.db2.gz HHYQPFTZIQGSHI-RQJHMYQMSA-N 0 0 177.269 0.854 40 0 ACABRN C[C@@H]1CCC[C@@H](S(N)(=O)=O)C1 50350063 351553389 /nfs/dbraw/zinc/55/33/89/351553389.db2.gz GYWDRHYSRDVXLS-RNFRBKRXSA-N 0 0 177.269 0.854 40 0 ACABRN O=Cc1ccc(N2CCNC(=O)C2)o1 50544103 351554111 /nfs/dbraw/zinc/55/41/11/351554111.db2.gz HJYWCQZSLWQJOR-UHFFFAOYSA-N 0 0 194.190 0.028 40 0 ACABRN CC[C@@H](C)Cn1cnc(N)n1 50424497 351554611 /nfs/dbraw/zinc/55/46/11/351554611.db2.gz XUGOXOAMRIAZEM-ZCFIWIBFSA-N 0 0 154.217 0.906 40 0 ACABRN OCCc1cn(-c2ccccc2)nn1 52221341 351564962 /nfs/dbraw/zinc/56/49/62/351564962.db2.gz FRUJFIHTAAVVJO-UHFFFAOYSA-N 0 0 189.218 0.802 40 0 ACABRN C1CO[C@@H](c2nnc3n2CCNC3)C1 53709413 351569923 /nfs/dbraw/zinc/56/99/23/351569923.db2.gz RWMTWLXTHIAHNS-SSDOTTSWSA-N 0 0 194.238 0.233 40 0 ACABRN c1cnc(CNC2CC2)nc1 54458747 351572387 /nfs/dbraw/zinc/57/23/87/351572387.db2.gz CLDBXWFCACDBPS-UHFFFAOYSA-N 0 0 149.197 0.729 40 0 ACABRN OC1CCN(Cc2ncccn2)CC1 54462394 351572989 /nfs/dbraw/zinc/57/29/89/351572989.db2.gz JPIBPPXXVINHRJ-UHFFFAOYSA-N 0 0 193.250 0.433 40 0 in-vitro ACABRN C[C@@H](O)c1cn[nH]c1 54741678 351574970 /nfs/dbraw/zinc/57/49/70/351574970.db2.gz GGPILYBGTQJNOK-SCSAIBSYSA-N 0 0 112.132 0.463 40 0 ACABRN O=Cc1ccnc(N2CCCC2)n1 54791029 351574987 /nfs/dbraw/zinc/57/49/87/351574987.db2.gz WTCDIWZJLNIYMU-UHFFFAOYSA-N 0 0 177.207 0.889 40 0 ACABRN COC(=O)c1ncsc1CO 57354274 351578277 /nfs/dbraw/zinc/57/82/77/351578277.db2.gz FWYKYKRRHMRAQZ-UHFFFAOYSA-N 0 0 173.193 0.422 40 0 ACABRN Nc1ccc2c(c1)CC[C@@H](CO)O2 57348686 351578581 /nfs/dbraw/zinc/57/85/81/351578581.db2.gz MQWNHLIDPINOEX-VIFPVBQESA-N 0 0 179.219 0.955 40 0 ACABRN Cc1ccn(C)c1CO 57348466 351578585 /nfs/dbraw/zinc/57/85/85/351578585.db2.gz BDGNWYRZBURUAC-UHFFFAOYSA-N 0 0 125.171 0.826 40 0 ACABRN Nc1ccc2c(c1)CC[C@H](CO)O2 57348683 351578632 /nfs/dbraw/zinc/57/86/32/351578632.db2.gz MQWNHLIDPINOEX-SECBINFHSA-N 0 0 179.219 0.955 40 0 ACABRN CCO[C@@H](C)C(=O)Nc1cnn(C)c1 58173255 351579332 /nfs/dbraw/zinc/57/93/32/351579332.db2.gz PXKDQMUHSAKNFH-ZETCQYMHSA-N 0 0 197.238 0.784 40 0 ACABRN OCC(CO)Cc1ccccc1F 58520299 351581515 /nfs/dbraw/zinc/58/15/15/351581515.db2.gz LZPRUXSQVDFDJR-UHFFFAOYSA-N 0 0 184.210 0.969 40 0 ACABRN O[C@@H]1CCN(c2ncccn2)C1 61707547 351583241 /nfs/dbraw/zinc/58/32/41/351583241.db2.gz PAWYWIHTCUNNDP-SSDOTTSWSA-N 0 0 165.196 0.048 40 0 ACABRN O[C@H]1CCN(c2nccnc2Cl)C1 61713300 351583592 /nfs/dbraw/zinc/58/35/92/351583592.db2.gz AGRBRNICEGWJHR-LURJTMIESA-N 0 0 199.641 0.701 40 0 ACABRN O[C@@H]1CCN(c2nccnc2Cl)C1 61713301 351583681 /nfs/dbraw/zinc/58/36/81/351583681.db2.gz AGRBRNICEGWJHR-ZCFIWIBFSA-N 0 0 199.641 0.701 40 0 ACABRN O[C@H]1CCN(c2ccc(Cl)nn2)C1 61707632 351583761 /nfs/dbraw/zinc/58/37/61/351583761.db2.gz FQPKMXPPMDKWII-LURJTMIESA-N 0 0 199.641 0.701 40 0 ACABRN O[C@@H]1CCN(c2cnccn2)C1 61707543 351583795 /nfs/dbraw/zinc/58/37/95/351583795.db2.gz ZUFKVTACICNZEH-SSDOTTSWSA-N 0 0 165.196 0.048 40 0 ACABRN Cc1nccc(N2CC[C@H](O)C2)n1 61707592 351584047 /nfs/dbraw/zinc/58/40/47/351584047.db2.gz PPWZYOPDBFZNPX-QMMMGPOBSA-N 0 0 179.223 0.356 40 0 ACABRN C[C@@](O)(CNC(=O)C1CC1)C1CC1 62021546 351586321 /nfs/dbraw/zinc/58/63/21/351586321.db2.gz ZSMWYHWGGMVVMP-SNVBAGLBSA-N 0 0 183.251 0.674 40 0 ACABRN OCc1cnnn1-c1ccccc1F 62237562 351587106 /nfs/dbraw/zinc/58/71/06/351587106.db2.gz QFSCMNZISZSEDV-UHFFFAOYSA-N 0 0 193.181 0.899 40 0 ACABRN OCc1cnnn1-c1cccc(F)c1 62240052 351587551 /nfs/dbraw/zinc/58/75/51/351587551.db2.gz IGJSRMLQDYRHST-UHFFFAOYSA-N 0 0 193.181 0.899 40 0 ACABRN CCSc1noc(N)n1 62709488 351588759 /nfs/dbraw/zinc/58/87/59/351588759.db2.gz CFADGKVSXOXYFC-UHFFFAOYSA-N 0 0 145.187 0.764 40 0 ACABRN O=c1cc(C2CCC2)nc(CO)[nH]1 62701331 351588830 /nfs/dbraw/zinc/58/88/30/351588830.db2.gz WUJBWYBFODHRTE-UHFFFAOYSA-N 0 0 180.207 0.530 40 0 ACABRN O=c1cc(C(F)(F)F)nc(CO)[nH]1 62701295 351589086 /nfs/dbraw/zinc/58/90/86/351589086.db2.gz FLKXAAOISFAANP-UHFFFAOYSA-N 0 0 194.112 0.693 40 0 ACABRN O=c1[nH]c2cc(F)cc(F)c2c(=O)o1 62821889 351589983 /nfs/dbraw/zinc/58/99/83/351589983.db2.gz SHRQGYVJMJFQRO-UHFFFAOYSA-N 0 0 199.112 0.760 40 0 ACABRN O=c1[nH]c2c(F)cc(F)cc2c(=O)o1 62821911 351589998 /nfs/dbraw/zinc/58/99/98/351589998.db2.gz GEFQBRLQOQNPJF-UHFFFAOYSA-N 0 0 199.112 0.760 40 0 ACABRN O=Nn1ccnc1 64220295 351592147 /nfs/dbraw/zinc/59/21/47/351592147.db2.gz JGXVQKUTHDFBCW-UHFFFAOYSA-N 0 0 97.077 0.413 40 0 in-vitro ACABRN CC(C)C(=O)N1CCCC1=O 66339261 351592822 /nfs/dbraw/zinc/59/28/22/351592822.db2.gz QBCUMIMLCBGPEE-UHFFFAOYSA-N 0 0 155.197 0.791 40 0 ACABRN COc1cccc(CNN)n1 69637501 351598743 /nfs/dbraw/zinc/59/87/43/351598743.db2.gz PYVHDXUUINFGGA-UHFFFAOYSA-N 0 0 153.185 0.054 40 0 ACABRN O[C@@H]1CCO[C@@H](C2CCOCC2)C1 69850764 351599733 /nfs/dbraw/zinc/59/97/33/351599733.db2.gz JYBCACTYSAAUPM-NXEZZACHSA-N 0 0 186.251 0.953 40 0 ACABRN O[C@@H]1CCO[C@H](C2CCOCC2)C1 69850762 351599887 /nfs/dbraw/zinc/59/98/87/351599887.db2.gz JYBCACTYSAAUPM-ZJUUUORDSA-N 0 0 186.251 0.953 40 0 ACABRN O[C@H]1CCO[C@@H](C2CCOCC2)C1 69850767 351600936 /nfs/dbraw/zinc/60/09/36/351600936.db2.gz JYBCACTYSAAUPM-VHSXEESVSA-N 0 0 186.251 0.953 40 0 ACABRN OCc1c[nH]nc1-n1cccc1 70451468 351602716 /nfs/dbraw/zinc/60/27/16/351602716.db2.gz DGJRTEKKEHNDCS-UHFFFAOYSA-N 0 0 163.180 0.693 40 0 ACABRN CCS(=O)(=O)NCC(C)(C)C 70228215 351602733 /nfs/dbraw/zinc/60/27/33/351602733.db2.gz YISLSRRTIYAINU-UHFFFAOYSA-N 0 0 179.285 0.972 40 0 ACABRN O=Cc1ccc2c(c1)CC(=O)N2 70187358 351602734 /nfs/dbraw/zinc/60/27/34/351602734.db2.gz JPTJDKSTSDEZNR-UHFFFAOYSA-N 0 0 161.160 0.994 40 0 ACABRN CC[C@@H](C)NC(=O)CN1CCCC1=O 70224383 351602889 /nfs/dbraw/zinc/60/28/89/351602889.db2.gz UEURFNNEKZLKKU-MRVPVSSYSA-N 0 0 198.266 0.524 40 0 ACABRN CC(C)CNC(=O)CN1CCCC1=O 70224397 351603104 /nfs/dbraw/zinc/60/31/04/351603104.db2.gz ICMIQMOAOZTWRS-UHFFFAOYSA-N 0 0 198.266 0.381 40 0 ACABRN CC(C)([NH3+])c1nc(C(=O)[O-])c[nH]1 70453721 351603765 /nfs/dbraw/zinc/60/37/65/351603765.db2.gz GNNZDPAYDKPKCW-UHFFFAOYSA-N 0 0 169.184 0.302 40 0 ACABRN C[C@@](N)(C(N)=O)c1cccs1 70453210 351603804 /nfs/dbraw/zinc/60/38/04/351603804.db2.gz UKJSTVLCDKUAAQ-ZETCQYMHSA-N 0 0 170.237 0.407 40 0 ACABRN CC(C)CCNC(=O)c1cc(N)n[nH]1 70646853 351604754 /nfs/dbraw/zinc/60/47/54/351604754.db2.gz FTADSXVOPDTAOI-UHFFFAOYSA-N 0 0 196.254 0.768 40 0 ACABRN CC[C@@H](C)NC(=O)c1cc(N)n[nH]1 70646784 351604857 /nfs/dbraw/zinc/60/48/57/351604857.db2.gz HUMOQIAVBVABQT-RXMQYKEDSA-N 0 0 182.227 0.520 40 0 ACABRN O[C@H]1CCN(c2ncc(F)cn2)C1 72203093 351615518 /nfs/dbraw/zinc/61/55/18/351615518.db2.gz VEXNQGJAKXVXCY-ZETCQYMHSA-N 0 0 183.186 0.187 40 0 ACABRN C[C@@H]1CC[C@H](NN)C1 70989801 351608942 /nfs/dbraw/zinc/60/89/42/351608942.db2.gz IKMMUVYSVDIQEB-RITPCOANSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@@H]1CC[C@@H](NN)C1 70989806 351608949 /nfs/dbraw/zinc/60/89/49/351608949.db2.gz IKMMUVYSVDIQEB-PHDIDXHHSA-N 0 0 114.192 0.638 40 0 ACABRN OCc1cn2c(F)cccc2n1 71255409 351609346 /nfs/dbraw/zinc/60/93/46/351609346.db2.gz JKFPKLUYRZNUGK-UHFFFAOYSA-N 0 0 166.155 0.966 40 0 ACABRN CCOc1nccc(N)c1N 71255638 351609683 /nfs/dbraw/zinc/60/96/83/351609683.db2.gz AFQKVMQKBJOHTJ-UHFFFAOYSA-N 0 0 153.185 0.645 40 0 ACABRN OCc1coc(CO)c1 71186554 351609788 /nfs/dbraw/zinc/60/97/88/351609788.db2.gz HKGMKJJFLRJMEN-UHFFFAOYSA-N 0 0 128.127 0.264 40 0 ACABRN CCOc1cc(N)c(N)cn1 71255854 351609949 /nfs/dbraw/zinc/60/99/49/351609949.db2.gz XCWBTZWOBAEOAT-UHFFFAOYSA-N 0 0 153.185 0.645 40 0 ACABRN Oc1cnccc1F 71255378 351609954 /nfs/dbraw/zinc/60/99/54/351609954.db2.gz QDRZHKUAOGGIPE-UHFFFAOYSA-N 0 0 113.091 0.926 40 0 in-vitro ACABRN O=Cc1nccc(Cl)n1 71261592 351610770 /nfs/dbraw/zinc/61/07/70/351610770.db2.gz SMUCDOCTYSKXDR-UHFFFAOYSA-N 0 0 142.545 0.943 40 0 ACABRN c1cc([C@@H]2COCCN2)ccn1 71495750 351611968 /nfs/dbraw/zinc/61/19/68/351611968.db2.gz JXKIACFCCSSPTM-VIFPVBQESA-N 0 0 164.208 0.743 40 0 ACABRN c1cc([C@H]2COCCN2)ccn1 71495751 351611999 /nfs/dbraw/zinc/61/19/99/351611999.db2.gz JXKIACFCCSSPTM-SECBINFHSA-N 0 0 164.208 0.743 40 0 ACABRN c1ccc([C@H]2COCCN2)nc1 71495749 351612047 /nfs/dbraw/zinc/61/20/47/351612047.db2.gz DVUOZCFMRLDACP-SECBINFHSA-N 0 0 164.208 0.743 40 0 ACABRN c1ccc([C@@H]2COCCN2)nc1 71495748 351612107 /nfs/dbraw/zinc/61/21/07/351612107.db2.gz DVUOZCFMRLDACP-VIFPVBQESA-N 0 0 164.208 0.743 40 0 ACABRN OCc1cnns1 71603164 351612768 /nfs/dbraw/zinc/61/27/68/351612768.db2.gz PNHGMSJMBREBKO-UHFFFAOYSA-N 0 0 116.145 0.030 40 0 in-vitro ACABRN O[C@@H]1CCN[C@@H](C(F)(F)F)C1 71624561 351613008 /nfs/dbraw/zinc/61/30/08/351613008.db2.gz MNFGDTYUQGCQBE-RFZPGFLSSA-N 0 0 169.146 0.662 40 0 in-vitro ACABRN O[C@H]1CCN[C@H](C(F)(F)F)C1 71624563 351613031 /nfs/dbraw/zinc/61/30/31/351613031.db2.gz MNFGDTYUQGCQBE-WHFBIAKZSA-N 0 0 169.146 0.662 40 0 in-vitro ACABRN CCO[C@H](C)c1noc(CN)n1 71790317 351613792 /nfs/dbraw/zinc/61/37/92/351613792.db2.gz JVLUQDFPVSGZME-RXMQYKEDSA-N 0 0 171.200 0.626 40 0 in-vitro ACABRN CCO[C@@H](C)c1noc(CN)n1 71790316 351614145 /nfs/dbraw/zinc/61/41/45/351614145.db2.gz JVLUQDFPVSGZME-YFKPBYRVSA-N 0 0 171.200 0.626 40 0 in-vitro ACABRN OCCc1ccns1 72188025 351614848 /nfs/dbraw/zinc/61/48/48/351614848.db2.gz FSRGAYJXKVOUQT-UHFFFAOYSA-N 0 0 129.184 0.678 40 0 ACABRN O=Cc1cc(Br)[nH]n1 72190627 351615139 /nfs/dbraw/zinc/61/51/39/351615139.db2.gz ZUICLPHALGEKIW-UHFFFAOYSA-N 0 0 174.985 0.985 40 0 ACABRN Oc1cnc(-n2ccnc2)nc1 72192066 351615203 /nfs/dbraw/zinc/61/52/03/351615203.db2.gz GBOJMKUWISBZHY-UHFFFAOYSA-N 0 0 162.152 0.368 40 0 ACABRN OCc1ccn(CC(F)(F)F)n1 72209449 351615623 /nfs/dbraw/zinc/61/56/23/351615623.db2.gz BBEOXYIIWAUVSW-UHFFFAOYSA-N 0 0 180.129 0.938 40 0 in-vitro ACABRN OCc1ccn(CC(F)F)n1 72209450 351615650 /nfs/dbraw/zinc/61/56/50/351615650.db2.gz FPMDCKWPDBCCJL-UHFFFAOYSA-N 0 0 162.139 0.641 40 0 in-vitro ACABRN Cc1[nH]c(=O)c2ccc[nH]c1-2 72207344 351615862 /nfs/dbraw/zinc/61/58/62/351615862.db2.gz DVRGBTGMVPZQLB-YFKPBYRVSA-N 0 0 148.165 0.886 40 0 ACABRN O=c1cc(C2CCCC2)nc(CO)[nH]1 72207435 351615945 /nfs/dbraw/zinc/61/59/45/351615945.db2.gz TZXKJGXRPNPXQI-UHFFFAOYSA-N 0 0 194.234 0.920 40 0 ACABRN O=c1cc([C@@H]2CCCO2)nc(CO)[nH]1 72207437 351615961 /nfs/dbraw/zinc/61/59/61/351615961.db2.gz FSFMAEDUCBQUOM-ZETCQYMHSA-N 0 0 196.206 0.114 40 0 ACABRN O[C@@H]1CCN(c2ncc(F)cn2)C1 72203094 351616000 /nfs/dbraw/zinc/61/60/00/351616000.db2.gz VEXNQGJAKXVXCY-SSDOTTSWSA-N 0 0 183.186 0.187 40 0 ACABRN OCC12CCC(CO)(CC1)C2 72203095 351616289 /nfs/dbraw/zinc/61/62/89/351616289.db2.gz YWJLUGACCSEZGK-UHFFFAOYSA-N 0 0 156.225 0.922 40 0 ACABRN C[C@@H]1CNc2nc[nH]c(=O)c2C1 72206527 351616292 /nfs/dbraw/zinc/61/62/92/351616292.db2.gz JCQXTOMSNFBJPY-YFKPBYRVSA-N 0 0 165.196 0.374 40 0 ACABRN O=c1cc([C@H]2CCCO2)nc(CO)[nH]1 72207438 351616305 /nfs/dbraw/zinc/61/63/05/351616305.db2.gz FSFMAEDUCBQUOM-SSDOTTSWSA-N 0 0 196.206 0.114 40 0 ACABRN O=c1cc2c(n[nH]1)CSCC2 72220578 351616707 /nfs/dbraw/zinc/61/67/07/351616707.db2.gz YDDAKGJTMRNAMU-UHFFFAOYSA-N 0 0 168.221 0.559 40 0 ACABRN O=c1[nH]cccc1C1=NCCC1 72212289 351616784 /nfs/dbraw/zinc/61/67/84/351616784.db2.gz VEMZDTRNJOAJNX-UHFFFAOYSA-N 0 0 162.192 0.958 40 0 ACABRN O=c1ccc(C2=NCCC2)c[nH]1 72212240 351617075 /nfs/dbraw/zinc/61/70/75/351617075.db2.gz QYPBKLSPFWOREG-UHFFFAOYSA-N 0 0 162.192 0.958 40 0 ACABRN C[C@@H]1Oc2ccc(N)nc2NC1=O 76750256 351625342 /nfs/dbraw/zinc/62/53/42/351625342.db2.gz DIVXJECEIQWBLH-BYPYZUCNSA-N 0 0 179.179 0.383 40 0 ACABRN CCOc1cc(CO)nn1C 72226164 351617708 /nfs/dbraw/zinc/61/77/08/351617708.db2.gz PEBYQIIAPPTHCU-UHFFFAOYSA-N 0 0 156.185 0.311 40 0 ACABRN O=c1cc[nH]c2[nH]cnc12 72231352 351617600 /nfs/dbraw/zinc/61/76/00/351617600.db2.gz WFJKUHVPYOQFFQ-UHFFFAOYSA-N 0 0 135.126 0.664 40 0 ACABRN OCCOCCCF 72265670 351617680 /nfs/dbraw/zinc/61/76/80/351617680.db2.gz DFUBQNCXLYYGQI-UHFFFAOYSA-N 0 0 122.139 0.355 40 0 ACABRN C[C@@H](O)c1ccc(N)nc1 72225123 351617888 /nfs/dbraw/zinc/61/78/88/351617888.db2.gz LFMPKMMDRCQTGT-RXMQYKEDSA-N 0 0 138.170 0.717 40 0 ACABRN O=c1ccc2c([nH]1)CC2 72230855 351617906 /nfs/dbraw/zinc/61/79/06/351617906.db2.gz RKUCIBQEXPPLPC-UHFFFAOYSA-N 0 0 121.139 0.474 40 0 in-vitro ACABRN OCCN1CCCC[C@@H]1c1cc[nH]n1 72381332 351619219 /nfs/dbraw/zinc/61/92/19/351619219.db2.gz KLLCEXAPZLHCSQ-SNVBAGLBSA-N 0 0 195.266 0.929 40 0 ACABRN O[C@@H]1CCN(c2ncc(Cl)cn2)C1 72411113 351619516 /nfs/dbraw/zinc/61/95/16/351619516.db2.gz RSFDDQTZDRCPAJ-SSDOTTSWSA-N 0 0 199.641 0.701 40 0 ACABRN OCCN1CCCC[C@H]1c1cc[nH]n1 72381331 351619902 /nfs/dbraw/zinc/61/99/02/351619902.db2.gz KLLCEXAPZLHCSQ-JTQLQIEISA-N 0 0 195.266 0.929 40 0 ACABRN CCOc1nn(CC)cc1N 72339728 351620077 /nfs/dbraw/zinc/62/00/77/351620077.db2.gz JTKWRXVNTQNPOL-UHFFFAOYSA-N 0 0 155.201 0.884 40 0 ACABRN O=Cc1ccnc2c[nH]nc12 80442851 351631456 /nfs/dbraw/zinc/63/14/56/351631456.db2.gz NJECHCNAUQPZMJ-UHFFFAOYSA-N 0 0 147.137 0.770 40 0 in-vitro ACABRN O=C(C[C@@H]1CCCO1)NC1CC1 74721750 351623213 /nfs/dbraw/zinc/62/32/13/351623213.db2.gz VRINUGMTAGLWLE-QMMMGPOBSA-N 0 0 169.224 0.834 40 0 ACABRN O=C(C[C@H]1CCCO1)NC1CC1 74721748 351623443 /nfs/dbraw/zinc/62/34/43/351623443.db2.gz VRINUGMTAGLWLE-MRVPVSSYSA-N 0 0 169.224 0.834 40 0 ACABRN O[C@@H]1CCN(c2cccnc2)C1 76594857 351625012 /nfs/dbraw/zinc/62/50/12/351625012.db2.gz JODCYFSRILIGHF-SECBINFHSA-N 0 0 164.208 0.653 40 0 ACABRN O=c1ccc2ncncc2[nH]1 76494902 351625520 /nfs/dbraw/zinc/62/55/20/351625520.db2.gz INBADQJDIAEMCC-UHFFFAOYSA-N 0 0 147.137 0.730 40 0 ACABRN C[C@@H](O)c1ncc(F)cn1 77028419 351626121 /nfs/dbraw/zinc/62/61/21/351626121.db2.gz QYBNANBJFUDNAI-SCSAIBSYSA-N 0 0 142.133 0.669 40 0 ACABRN NC(=O)CCc1ccc(C=O)cc1 78582759 351627184 /nfs/dbraw/zinc/62/71/84/351627184.db2.gz GRRCQJKVIQOFDT-UHFFFAOYSA-N 0 0 177.203 0.917 40 0 ACABRN CCO[C@H](C)O[C@@H]1COC(=O)C1 79041968 351628102 /nfs/dbraw/zinc/62/81/02/351628102.db2.gz WAKZHTQDXDWBNA-BQBZGAKWSA-N 0 0 174.196 0.701 40 0 ACABRN CCO[C@@H](C)O[C@@H]1COC(=O)C1 79041964 351628538 /nfs/dbraw/zinc/62/85/38/351628538.db2.gz WAKZHTQDXDWBNA-RQJHMYQMSA-N 0 0 174.196 0.701 40 0 ACABRN CS(=O)(=O)c1ccc(NC=O)cc1 78676540 351628624 /nfs/dbraw/zinc/62/86/24/351628624.db2.gz IUUDCMFVEMKOBT-UHFFFAOYSA-N 0 0 199.231 0.658 40 0 ACABRN OCC1([C@H](O)C2CC2)CC1 79163380 351629264 /nfs/dbraw/zinc/62/92/64/351629264.db2.gz ZHTMTNCJHMWEKK-SSDOTTSWSA-N 0 0 142.198 0.530 40 0 ACABRN C[C@@H](c1cnccn1)N(C)CC(=O)[O-] 79435964 351629664 /nfs/dbraw/zinc/62/96/64/351629664.db2.gz GMABIKNQBPYXFE-ZETCQYMHSA-N 0 0 195.222 0.554 40 0 ACABRN O[C@H]1CCN(c2ncc(Cl)cn2)C1 79439596 351629745 /nfs/dbraw/zinc/62/97/45/351629745.db2.gz RSFDDQTZDRCPAJ-ZETCQYMHSA-N 0 0 199.641 0.701 40 0 ACABRN OCCNCc1nccnc1Cl 79422279 351629796 /nfs/dbraw/zinc/62/97/96/351629796.db2.gz VPEZDEIZONGENS-UHFFFAOYSA-N 0 0 187.630 0.212 40 0 ACABRN OCC1([C@@H](O)C2CC2)CC1 79163379 351630115 /nfs/dbraw/zinc/63/01/15/351630115.db2.gz ZHTMTNCJHMWEKK-ZETCQYMHSA-N 0 0 142.198 0.530 40 0 ACABRN C[C@@H](c1cnccn1)[N@H+](C)CCO 79422306 351630309 /nfs/dbraw/zinc/63/03/09/351630309.db2.gz KUFIDKBWFZGLNE-QMMMGPOBSA-N 0 0 181.239 0.462 40 0 ACABRN O[C@H]1CCC[C@H]1F 81174100 351632276 /nfs/dbraw/zinc/63/22/76/351632276.db2.gz BDIRIPRHYULGQH-UHNVWZDZSA-N 0 0 104.124 0.869 40 0 ACABRN O[C@@H]1CCC[C@H]1F 81174101 351632328 /nfs/dbraw/zinc/63/23/28/351632328.db2.gz BDIRIPRHYULGQH-RFZPGFLSSA-N 0 0 104.124 0.869 40 0 ACABRN O[C@@H]1CCC[C@@H]1F 81174104 351632409 /nfs/dbraw/zinc/63/24/09/351632409.db2.gz BDIRIPRHYULGQH-CRCLSJGQSA-N 0 0 104.124 0.869 40 0 ACABRN COC(=O)[C@@H]1CO[C@@H](C(F)(F)F)N1 80443915 351632587 /nfs/dbraw/zinc/63/25/87/351632587.db2.gz IQZAFRMVBOVFQL-UCORVYFPSA-N 0 0 199.128 0.036 40 0 ACABRN CCCn1cc(C(C)(C)O)nn1 82018155 351634093 /nfs/dbraw/zinc/63/40/93/351634093.db2.gz DFZJWSMFINKTAG-UHFFFAOYSA-N 0 0 169.228 0.916 40 0 ACABRN CCS(=O)(=O)[C@H](C)C(C)=O 81907154 351634153 /nfs/dbraw/zinc/63/41/53/351634153.db2.gz QASMULZAWYJJEY-ZCFIWIBFSA-N 0 0 164.226 0.399 40 0 ACABRN CC(C)NC(=O)c1ccncc1N 82298878 351635028 /nfs/dbraw/zinc/63/50/28/351635028.db2.gz KXIUXXQHHIODIL-UHFFFAOYSA-N 0 0 179.223 0.802 40 0 ACABRN OC[C@H]1CCc2cnoc2C1 82407454 351636747 /nfs/dbraw/zinc/63/67/47/351636747.db2.gz OZIAIEZIKOBWFB-LURJTMIESA-N 0 0 153.181 0.772 40 0 ACABRN O=Cc1nnc2n1CCCCC2 82403535 351636785 /nfs/dbraw/zinc/63/67/85/351636785.db2.gz VWPKBBQSTTXHQH-UHFFFAOYSA-N 0 0 165.196 0.817 40 0 ACABRN OC[C@@H]1CCc2cnoc2C1 82407453 351636932 /nfs/dbraw/zinc/63/69/32/351636932.db2.gz OZIAIEZIKOBWFB-ZCFIWIBFSA-N 0 0 153.181 0.772 40 0 ACABRN O=Cc1ccc2c(c1)NC(=O)C2 82405221 351637231 /nfs/dbraw/zinc/63/72/31/351637231.db2.gz QLGVTXYFXZTQTJ-UHFFFAOYSA-N 0 0 161.160 0.994 40 0 ACABRN Nc1cnccc1O[C@@H]1CCOC1 82452687 351637744 /nfs/dbraw/zinc/63/77/44/351637744.db2.gz MGJWZOJFVCQMEK-SSDOTTSWSA-N 0 0 180.207 0.832 40 0 ACABRN O=Cc1cc2cncnc2[nH]1 82408903 351637854 /nfs/dbraw/zinc/63/78/54/351637854.db2.gz DYFTYQMQEVEDFD-UHFFFAOYSA-N 0 0 147.137 0.770 40 0 ACABRN c1nc2c(o1)CCNC2 82411569 351637943 /nfs/dbraw/zinc/63/79/43/351637943.db2.gz WWPXGTUOSHOGOL-UHFFFAOYSA-N 0 0 124.143 0.320 40 0 ACABRN Nc1cnccc1O[C@H]1CCOC1 82452689 351638202 /nfs/dbraw/zinc/63/82/02/351638202.db2.gz MGJWZOJFVCQMEK-ZETCQYMHSA-N 0 0 180.207 0.832 40 0 ACABRN c1cn(CCn2ccnc2)cn1 82619208 351640614 /nfs/dbraw/zinc/64/06/14/351640614.db2.gz YBXNRUYDSYXYFU-UHFFFAOYSA-N 0 0 162.196 0.780 40 0 ACABRN ONCc1ccco1 82828832 351641082 /nfs/dbraw/zinc/64/10/82/351641082.db2.gz DUNMKILIORUVRW-UHFFFAOYSA-N 0 0 113.116 0.758 40 0 ACABRN C[C@H](O)[C@@H]1CCCOC1 82678303 351641461 /nfs/dbraw/zinc/64/14/61/351641461.db2.gz AOPALUZHZDSZTL-NKWVEPMBSA-N 0 0 130.187 0.794 40 0 ACABRN OCc1cn2cc(F)ccc2n1 82694678 351641716 /nfs/dbraw/zinc/64/17/16/351641716.db2.gz GQTDOTCPDYZHAH-UHFFFAOYSA-N 0 0 166.155 0.966 40 0 ACABRN c1cnnc([C@@H]2C[NH2+]CCCO2)c1 82871444 351642150 /nfs/dbraw/zinc/64/21/50/351642150.db2.gz UVAGDLAFTJDZNE-VIFPVBQESA-N 0 0 179.223 0.528 40 0 ACABRN c1cnnc([C@H]2C[NH2+]CCCO2)c1 82871445 351642332 /nfs/dbraw/zinc/64/23/32/351642332.db2.gz UVAGDLAFTJDZNE-SECBINFHSA-N 0 0 179.223 0.528 40 0 ACABRN c1cc([C@@H]2C[NH2+]CCCO2)ncn1 82871432 351642480 /nfs/dbraw/zinc/64/24/80/351642480.db2.gz BFRWSJPABZWOEN-VIFPVBQESA-N 0 0 179.223 0.528 40 0 ACABRN c1cc([C@H]2C[NH2+]CCCO2)ncn1 82871433 351642574 /nfs/dbraw/zinc/64/25/74/351642574.db2.gz BFRWSJPABZWOEN-SECBINFHSA-N 0 0 179.223 0.528 40 0 ACABRN c1cc([C@@H]2C[NH2+]CCCO2)n[nH]1 82852970 351642768 /nfs/dbraw/zinc/64/27/68/351642768.db2.gz FMCOQMIXLBUNSG-QMMMGPOBSA-N 0 0 167.212 0.461 40 0 ACABRN COC(=O)/C=C/CCOC(C)=O 83319081 351644141 /nfs/dbraw/zinc/64/41/41/351644141.db2.gz UJRPJGSXRAFURV-HWKANZROSA-N 0 0 172.180 0.669 40 0 ACABRN C[C@@]1(C(F)(F)F)C[NH2+]C[C@@H]1C(=O)[O-] 83294601 351644661 /nfs/dbraw/zinc/64/46/61/351644661.db2.gz AKAMISPZMDFNEG-INEUFUBQSA-N 0 0 197.156 0.859 40 0 ACABRN COC(=O)c1ccccc1C(=O)CN 83318763 351644747 /nfs/dbraw/zinc/64/47/47/351644747.db2.gz KZDIASNYERXKDL-UHFFFAOYSA-N 0 0 193.202 0.615 40 0 ACABRN C[C@@H]1C[NH2+]C[C@@]1(C(=O)[O-])C(F)(F)F 83332796 351645474 /nfs/dbraw/zinc/64/54/74/351645474.db2.gz IQNGTZBOOIJWQE-INEUFUBQSA-N 0 0 197.156 0.859 40 0 ACABRN C[C@@H]1C[NH2+]C[C@]1(C(=O)[O-])C(F)(F)F 83332799 351645627 /nfs/dbraw/zinc/64/56/27/351645627.db2.gz IQNGTZBOOIJWQE-XINAWCOVSA-N 0 0 197.156 0.859 40 0 ACABRN CCS(=O)(=O)CCCCO 83443316 351645796 /nfs/dbraw/zinc/64/57/96/351645796.db2.gz UUCXQHDEFCPJSI-UHFFFAOYSA-N 0 0 166.242 0.194 40 0 ACABRN C[C@@H](O)c1cnn(C)c1N 83747196 351647575 /nfs/dbraw/zinc/64/75/75/351647575.db2.gz XSNAGDHOYBICRO-SCSAIBSYSA-N 0 0 141.174 0.056 40 0 ACABRN CCC(=O)c1c[nH]nc1N 83747058 351647599 /nfs/dbraw/zinc/64/75/99/351647599.db2.gz BTDCDZWGUUNCMD-UHFFFAOYSA-N 0 0 139.158 0.585 40 0 ACABRN CC[C@@H](C)[C@H]1COC(N)=N1 83964457 351648645 /nfs/dbraw/zinc/64/86/45/351648645.db2.gz VCTXFDDKPQYWRY-PHDIDXHHSA-N 0 0 142.202 0.746 40 0 ACABRN OCCc1ncn2c1CCCC2 84283923 351649387 /nfs/dbraw/zinc/64/93/87/351649387.db2.gz DJOBFYCINYZRQO-UHFFFAOYSA-N 0 0 166.224 0.754 40 0 ACABRN Oc1cnc2c(c1)COCC2 84309132 351649871 /nfs/dbraw/zinc/64/98/71/351649871.db2.gz ORFRTKNVJZSINX-UHFFFAOYSA-N 0 0 151.165 0.860 40 0 ACABRN OCCN(CCO)c1ccccc1O 96024015 351678525 /nfs/dbraw/zinc/67/85/25/351678525.db2.gz YQFAVXBDYPLBIL-UHFFFAOYSA-N 0 0 197.234 0.183 40 0 ACABRN OCc1cc2c(cn1)OCCO2 85210009 351652803 /nfs/dbraw/zinc/65/28/03/351652803.db2.gz MTZSLQPBGNIKBC-UHFFFAOYSA-N 0 0 167.164 0.345 40 0 ACABRN C[C@@H]1CCCN(c2n[nH]c(N)n2)C1 85420031 351653576 /nfs/dbraw/zinc/65/35/76/351653576.db2.gz KRUYOERZFOEKQI-ZCFIWIBFSA-N 0 0 181.243 0.623 40 0 ACABRN OCC(CO)Cc1cccc(F)c1 85395418 351653666 /nfs/dbraw/zinc/65/36/66/351653666.db2.gz NPWPGPSPNBRCOR-UHFFFAOYSA-N 0 0 184.210 0.969 40 0 ACABRN OCc1nnc(-c2ccc(O)cc2)[nH]1 85384043 351653737 /nfs/dbraw/zinc/65/37/37/351653737.db2.gz SQKGYDJEXAVSRB-UHFFFAOYSA-N 0 0 191.190 0.670 40 0 ACABRN O[C@H]1COC[C@@H]1c1ccccn1 85398624 351653755 /nfs/dbraw/zinc/65/37/55/351653755.db2.gz LHBWBYFEMCDXMW-APPZFPTMSA-N 0 0 165.192 0.556 40 0 ACABRN OCc1nc(-c2cccc(O)c2)n[nH]1 85384048 351653788 /nfs/dbraw/zinc/65/37/88/351653788.db2.gz VYUCRKWVFVQBLV-UHFFFAOYSA-N 0 0 191.190 0.670 40 0 ACABRN O[C@H]1COC[C@H]1c1ccco1 85398600 351653840 /nfs/dbraw/zinc/65/38/40/351653840.db2.gz SWKCMSYLHLXADV-RQJHMYQMSA-N 0 0 154.165 0.754 40 0 ACABRN O=c1[nH]c2ccc3nccnc3c2[nH]1 85399311 351653864 /nfs/dbraw/zinc/65/38/64/351653864.db2.gz ONTWBPKYQYGRDG-UHFFFAOYSA-N 0 0 186.174 0.799 40 0 ACABRN O[C@@H]1COC[C@H]1c1ccccn1 85398628 351653890 /nfs/dbraw/zinc/65/38/90/351653890.db2.gz LHBWBYFEMCDXMW-IONNQARKSA-N 0 0 165.192 0.556 40 0 ACABRN O[C@@H]1COC[C@H]1c1ccco1 85398605 351653922 /nfs/dbraw/zinc/65/39/22/351653922.db2.gz SWKCMSYLHLXADV-RNFRBKRXSA-N 0 0 154.165 0.754 40 0 ACABRN OC[C@@H]1[C@H]2CCCO[C@@H]12 85397187 351653945 /nfs/dbraw/zinc/65/39/45/351653945.db2.gz HPEMQBFOENIWMH-FSDSQADBSA-N 0 0 128.171 0.404 40 0 ACABRN O[C@@H]1COC[C@@H]1c1ccccn1 85398629 351653977 /nfs/dbraw/zinc/65/39/77/351653977.db2.gz LHBWBYFEMCDXMW-VXNVDRBHSA-N 0 0 165.192 0.556 40 0 ACABRN O[C@@H]1COC[C@@H]1c1ccco1 85398608 351654068 /nfs/dbraw/zinc/65/40/68/351654068.db2.gz SWKCMSYLHLXADV-NKWVEPMBSA-N 0 0 154.165 0.754 40 0 ACABRN OCC1C[C@@H]2CC[C@H](C1)C2O 85385955 351654154 /nfs/dbraw/zinc/65/41/54/351654154.db2.gz OVWQTJOCKIUIQX-VGKQMMLZSA-N 0 0 156.225 0.776 40 0 ACABRN OC[C@@H]1CCO[C@H]1C1CC1 86250921 351654613 /nfs/dbraw/zinc/65/46/13/351654613.db2.gz AVQKYVFFDUOAQN-YUMQZZPRSA-N 0 0 142.198 0.794 40 0 ACABRN OC[C@H]1CCO[C@H]1C1CC1 86250929 351654895 /nfs/dbraw/zinc/65/48/95/351654895.db2.gz AVQKYVFFDUOAQN-SFYZADRCSA-N 0 0 142.198 0.794 40 0 ACABRN OC[C@@H]1CCO[C@@H]1C1CC1 86250920 351655021 /nfs/dbraw/zinc/65/50/21/351655021.db2.gz AVQKYVFFDUOAQN-JGVFFNPUSA-N 0 0 142.198 0.794 40 0 ACABRN OC[C@H]1CCO[C@@H]1C1CC1 86250924 351655099 /nfs/dbraw/zinc/65/50/99/351655099.db2.gz AVQKYVFFDUOAQN-HTQZYQBOSA-N 0 0 142.198 0.794 40 0 ACABRN CC(C)(O)[C@@H]1CC[C@](C)(O)C[C@H]1O 86034581 351655180 /nfs/dbraw/zinc/65/51/80/351655180.db2.gz JRNAYJOJYCECDH-MRTMQBJTSA-N 0 0 188.267 0.669 40 0 biogenic,in-vitro ACABRN S=c1[nH]nc2cnccn12 87780687 351661091 /nfs/dbraw/zinc/66/10/91/351661091.db2.gz OROXSQVHXCYYMR-UHFFFAOYSA-N 0 0 152.182 0.413 40 0 ACABRN CCOc1ncc[nH]c1=O 88613851 351661712 /nfs/dbraw/zinc/66/17/12/351661712.db2.gz BJNSGXVUMVZNBG-UHFFFAOYSA-N 0 0 140.142 0.169 40 0 in-vitro ACABRN O=Cc1cn2cnccc2n1 88189328 351661859 /nfs/dbraw/zinc/66/18/59/351661859.db2.gz FWVFDYQAHHYBJN-UHFFFAOYSA-N 0 0 147.137 0.542 40 0 ACABRN O=Cc1cnc2c[nH]nc2c1 89219787 351663849 /nfs/dbraw/zinc/66/38/49/351663849.db2.gz FUEXBUQLOYFBQU-UHFFFAOYSA-N 0 0 147.137 0.770 40 0 ACABRN CC(C)(CO)C(O)C(C)(C)CO 90717086 351665268 /nfs/dbraw/zinc/66/52/68/351665268.db2.gz PKSGCTPALVCQDG-UHFFFAOYSA-N 0 0 176.256 0.384 40 0 ACABRN C[C@@H]1CC[C@@]1([NH3+])C(=O)[O-] 90629141 351665433 /nfs/dbraw/zinc/66/54/33/351665433.db2.gz OZUDURPARMOLKB-XINAWCOVSA-N 0 0 129.159 0.198 40 0 ACABRN C[C@@H]1CC[C@]1([NH3+])C(=O)[O-] 90629150 351665589 /nfs/dbraw/zinc/66/55/89/351665589.db2.gz OZUDURPARMOLKB-INEUFUBQSA-N 0 0 129.159 0.198 40 0 ACABRN OCCn1cc(-c2ccccc2)nn1 91690505 351665844 /nfs/dbraw/zinc/66/58/44/351665844.db2.gz URQVLQCHCGFDBB-UHFFFAOYSA-N 0 0 189.218 0.937 40 0 ACABRN O=Cc1nc2ncc(Cl)cn2n1 91690712 351666351 /nfs/dbraw/zinc/66/63/51/351666351.db2.gz RQVBODKONRTYBP-UHFFFAOYSA-N 0 0 182.570 0.590 40 0 ACABRN CC(C)C[C@H]1Cn2nncc2C(=O)N1 91690509 351666341 /nfs/dbraw/zinc/66/63/41/351666341.db2.gz NHVRXIOQJXUVTO-ZETCQYMHSA-N 0 0 194.238 0.436 40 0 ACABRN CC(C)C[C@@H]1Cn2nncc2C(=O)N1 91690507 351666486 /nfs/dbraw/zinc/66/64/86/351666486.db2.gz NHVRXIOQJXUVTO-SSDOTTSWSA-N 0 0 194.238 0.436 40 0 ACABRN CC(C)C(=O)N1CC[C@@H]2O[C@@H]2C1 95097611 351669141 /nfs/dbraw/zinc/66/91/41/351669141.db2.gz YVDOZQNJHNGHQI-JGVFFNPUSA-N 0 0 169.224 0.642 40 0 ACABRN OCc1ccn(CCF)n1 95093818 351669178 /nfs/dbraw/zinc/66/91/78/351669178.db2.gz PPOYVEAGQXXNGT-UHFFFAOYSA-N 0 0 144.149 0.345 40 0 ACABRN CC(C)C(=O)NC[C@@H]1CO1 95097015 351669396 /nfs/dbraw/zinc/66/93/96/351669396.db2.gz JAKFQZQSAWOVCI-ZCFIWIBFSA-N 0 0 143.186 0.157 40 0 ACABRN CC[C@@H](C)C(=O)NC[C@@H]1CO1 95097081 351669252 /nfs/dbraw/zinc/66/92/52/351669252.db2.gz CQGKVQWHMFAJRA-RNFRBKRXSA-N 0 0 157.213 0.548 40 0 ACABRN CC[C@@H](C)C(=O)NC[C@H]1CO1 95097083 351669289 /nfs/dbraw/zinc/66/92/89/351669289.db2.gz CQGKVQWHMFAJRA-RQJHMYQMSA-N 0 0 157.213 0.548 40 0 ACABRN COCCCCn1cc(N)cn1 95095539 351669419 /nfs/dbraw/zinc/66/94/19/351669419.db2.gz QIZAGQQCVUGMLB-UHFFFAOYSA-N 0 0 169.228 0.892 40 0 ACABRN CCO[C@@H]1CC(=O)[C@@H]1OC 95347790 351669913 /nfs/dbraw/zinc/66/99/13/351669913.db2.gz KMEDOJXSKLWINH-RQJHMYQMSA-N 0 0 144.170 0.379 40 0 ACABRN CCO[C@H]1CC(=O)[C@]12CCCO2 95347957 351670096 /nfs/dbraw/zinc/67/00/96/351670096.db2.gz GSYAMIGDGVVWAF-DTWKUNHWSA-N 0 0 170.208 0.914 40 0 ACABRN CCO[C@H]1CC(=O)[C@@H]1OC 95347791 351670121 /nfs/dbraw/zinc/67/01/21/351670121.db2.gz KMEDOJXSKLWINH-BQBZGAKWSA-N 0 0 144.170 0.379 40 0 ACABRN CCO[C@@H]1CC(=O)[C@@]12CCCO2 95347954 351670317 /nfs/dbraw/zinc/67/03/17/351670317.db2.gz GSYAMIGDGVVWAF-BDAKNGLRSA-N 0 0 170.208 0.914 40 0 ACABRN CCO[C@H]1CC(=O)[C@H]1OC 95347793 351670439 /nfs/dbraw/zinc/67/04/39/351670439.db2.gz KMEDOJXSKLWINH-NKWVEPMBSA-N 0 0 144.170 0.379 40 0 ACABRN CCO[C@H]1CC(=O)[C@@]12CCCO2 95347955 351670467 /nfs/dbraw/zinc/67/04/67/351670467.db2.gz GSYAMIGDGVVWAF-IUCAKERBSA-N 0 0 170.208 0.914 40 0 ACABRN OCc1ncc(C(F)(F)F)cn1 95642157 351671015 /nfs/dbraw/zinc/67/10/15/351671015.db2.gz IVULZHBDMNDXCU-UHFFFAOYSA-N 0 0 178.113 0.988 40 0 ACABRN O=Cc1cc2c(nn1)OCCO2 95829460 351674017 /nfs/dbraw/zinc/67/40/17/351674017.db2.gz CAZNYHXZJYLYJA-UHFFFAOYSA-N 0 0 166.136 0.060 40 0 ACABRN OCc1c(F)ccnc1F 95830362 351674569 /nfs/dbraw/zinc/67/45/69/351674569.db2.gz BDGKPGWHROUPGL-UHFFFAOYSA-N 0 0 145.108 0.852 40 0 ACABRN OCCn1ccc(-c2ccccn2)n1 95830661 351674672 /nfs/dbraw/zinc/67/46/72/351674672.db2.gz PPJDILKSSGWOHQ-UHFFFAOYSA-N 0 0 189.218 0.937 40 0 ACABRN CC[C@@H](C)[C@@H]1NC(=S)N(C)C1=O 95863065 351674819 /nfs/dbraw/zinc/67/48/19/351674819.db2.gz NCDYGAJOFCDLOS-RITPCOANSA-N 0 0 186.280 0.748 40 0 ACABRN O=c1[nH]cnc2cc(CO)ccc12 95829868 351674921 /nfs/dbraw/zinc/67/49/21/351674921.db2.gz SPCJPARFAUAJST-UHFFFAOYSA-N 0 0 176.175 0.415 40 0 ACABRN OCc1nccc2c1OCO2 95930897 351676786 /nfs/dbraw/zinc/67/67/86/351676786.db2.gz IKMSBEKLRNNBEM-UHFFFAOYSA-N 0 0 153.137 0.303 40 0 ACABRN OCc1ccncc1O 95946273 351677152 /nfs/dbraw/zinc/67/71/52/351677152.db2.gz LJIALYCUOREABY-UHFFFAOYSA-N 0 0 125.127 0.280 40 0 ACABRN OCCN1CSCSC1 96007011 351678152 /nfs/dbraw/zinc/67/81/52/351678152.db2.gz MJIYILRPIYLFPJ-UHFFFAOYSA-N 0 0 165.283 0.633 40 0 in-vitro ACABRN Nc1ccc(N2CCOCC2=O)cn1 96028266 351678564 /nfs/dbraw/zinc/67/85/64/351678564.db2.gz HDKGYTYVHYLWTH-UHFFFAOYSA-N 0 0 193.206 0.027 40 0 ACABRN CC(C)C(=O)N1C[C@@H]2CON[C@H]2C1 96082170 351679134 /nfs/dbraw/zinc/67/91/34/351679134.db2.gz YZVQCFVQQRULIG-SFYZADRCSA-N 0 0 184.239 0.004 40 0 ACABRN OCc1ccc(F)nc1F 96102663 351679172 /nfs/dbraw/zinc/67/91/72/351679172.db2.gz JVXVIWNFMWKXER-UHFFFAOYSA-N 0 0 145.108 0.852 40 0 in-vitro ACABRN CC(C)C(=O)N1C[C@@H]2CON[C@@H]2C1 96082168 351679432 /nfs/dbraw/zinc/67/94/32/351679432.db2.gz YZVQCFVQQRULIG-HTQZYQBOSA-N 0 0 184.239 0.004 40 0 ACABRN C[C@@](F)(C(N)=O)c1ccccn1 96171637 351679512 /nfs/dbraw/zinc/67/95/12/351679512.db2.gz NPDBMGWWTAPWEY-QMMMGPOBSA-N 0 0 168.171 0.752 40 0 ACABRN C[C@@](O)(C(N)=O)C1CCCCC1 96171629 351679592 /nfs/dbraw/zinc/67/95/92/351679592.db2.gz FBAKYQNQKAOYCM-VIFPVBQESA-N 0 0 171.240 0.803 40 0 ACABRN CC(C)C(=O)N1C[C@H]2CON[C@H]2C1 96082171 351679807 /nfs/dbraw/zinc/67/98/07/351679807.db2.gz YZVQCFVQQRULIG-YUMQZZPRSA-N 0 0 184.239 0.004 40 0 ACABRN OC[C@H]1[C@H]2CCOC[C@@H]12 96509497 351680560 /nfs/dbraw/zinc/68/05/60/351680560.db2.gz VBTCOFGVPGTNNA-DSYKOEDSSA-N 0 0 128.171 0.261 40 0 ACABRN OC[C@H]1[C@H]2CCO[C@@H]12 96509276 351680838 /nfs/dbraw/zinc/68/08/38/351680838.db2.gz SDPNLKIKZMFGRC-NGJCXOISSA-N 0 0 114.144 0.014 40 0 ACABRN CCS(=O)(=O)[C@H](C)C(=O)C1CC1 96518024 351681214 /nfs/dbraw/zinc/68/12/14/351681214.db2.gz BWEBOWSRJVSABJ-ZCFIWIBFSA-N 0 0 190.264 0.789 40 0 ACABRN OCc1ccc(O)c(CO)c1O 96515883 351681362 /nfs/dbraw/zinc/68/13/62/351681362.db2.gz ITDJJWRFWYWUBJ-UHFFFAOYSA-N 0 0 170.164 0.082 40 0 ACABRN CCS(=O)(=O)[C@H](C)[C@@H](O)C1CC1 96519451 351681387 /nfs/dbraw/zinc/68/13/87/351681387.db2.gz ANRNLUNDBGAYRP-HTRCEHHLSA-N 0 0 192.280 0.581 40 0 ACABRN CCS(=O)(=O)[C@@H](C)C(=O)C1CC1 96518023 351681395 /nfs/dbraw/zinc/68/13/95/351681395.db2.gz BWEBOWSRJVSABJ-LURJTMIESA-N 0 0 190.264 0.789 40 0 ACABRN O=C1C=NN(c2ccccn2)C1 96510726 351681462 /nfs/dbraw/zinc/68/14/62/351681462.db2.gz HVCRNGCPYWZDAS-UHFFFAOYSA-N 0 0 161.164 0.973 40 0 ACABRN CCS(=O)(=O)[C@H](C)[C@@H](C)O 96519437 351681524 /nfs/dbraw/zinc/68/15/24/351681524.db2.gz HPXLVIUMHYROMG-PHDIDXHHSA-N 0 0 166.242 0.190 40 0 ACABRN CCS(=O)(=O)C[C@H](O)C(C)(C)C 96510029 351681581 /nfs/dbraw/zinc/68/15/81/351681581.db2.gz PEEDVFXYVRXJIM-ZETCQYMHSA-N 0 0 194.296 0.828 40 0 ACABRN CCS(=O)(=O)[C@@H](C)[C@@H](O)C1CC1 96519450 351681601 /nfs/dbraw/zinc/68/16/01/351681601.db2.gz ANRNLUNDBGAYRP-POYBYMJQSA-N 0 0 192.280 0.581 40 0 ACABRN CC[C@@H](C(C)=O)S(C)(=O)=O 96518055 351681604 /nfs/dbraw/zinc/68/16/04/351681604.db2.gz UHZSZUOVOHBLTL-LURJTMIESA-N 0 0 164.226 0.399 40 0 ACABRN C[C@@H]1CCc2c(nc[nH]c2=O)N1 96517528 351681676 /nfs/dbraw/zinc/68/16/76/351681676.db2.gz MAIBJWIKFBTBHC-RXMQYKEDSA-N 0 0 165.196 0.517 40 0 ACABRN O[C@H]1CCCCn2cnnc21 96509919 351681694 /nfs/dbraw/zinc/68/16/94/351681694.db2.gz NKEIENFAPPVCPB-LURJTMIESA-N 0 0 153.185 0.495 40 0 ACABRN CC(C)COc1cc(CO)nn1C 96524099 351681759 /nfs/dbraw/zinc/68/17/59/351681759.db2.gz SWTMQWUASHFXAA-UHFFFAOYSA-N 0 0 184.239 0.947 40 0 ACABRN CC(C)CNc1cc(=O)[nH]c(=O)[nH]1 96524322 351681781 /nfs/dbraw/zinc/68/17/81/351681781.db2.gz YIQQXBMYJWDUEG-UHFFFAOYSA-N 0 0 183.211 0.131 40 0 ACABRN CCS(=O)(=O)C1(CO)CCC1 96510058 351681803 /nfs/dbraw/zinc/68/18/03/351681803.db2.gz FSVFKXBEHMWONF-UHFFFAOYSA-N 0 0 178.253 0.336 40 0 ACABRN CCS(=O)(=O)C[C@@H](O)C(C)(C)C 96510030 351681812 /nfs/dbraw/zinc/68/18/12/351681812.db2.gz PEEDVFXYVRXJIM-SSDOTTSWSA-N 0 0 194.296 0.828 40 0 ACABRN C[C@@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O 96519366 351681822 /nfs/dbraw/zinc/68/18/22/351681822.db2.gz JFNDRZCMTXDWNK-NKWVEPMBSA-N 0 0 194.296 0.827 40 0 ACABRN CCS(=O)(=O)c1cn[nH]c1 96522105 351681845 /nfs/dbraw/zinc/68/18/45/351681845.db2.gz VNYZIUGJQHMJHT-UHFFFAOYSA-N 0 0 160.198 0.203 40 0 ACABRN CCS(=O)(=O)[C@@H](C)[C@@H](C)O 96519436 351681873 /nfs/dbraw/zinc/68/18/73/351681873.db2.gz HPXLVIUMHYROMG-RITPCOANSA-N 0 0 166.242 0.190 40 0 ACABRN CCS(=O)(=O)[C@H](C)[C@H](C)O 96519439 351681875 /nfs/dbraw/zinc/68/18/75/351681875.db2.gz HPXLVIUMHYROMG-NTSWFWBYSA-N 0 0 166.242 0.190 40 0 ACABRN CCS(=O)(=O)[C@@H](C)[C@H](C)O 96519438 351681879 /nfs/dbraw/zinc/68/18/79/351681879.db2.gz HPXLVIUMHYROMG-WDSKDSINSA-N 0 0 166.242 0.190 40 0 ACABRN CC[C@@H](C(=O)C1CC1)S(C)(=O)=O 96518061 351681888 /nfs/dbraw/zinc/68/18/88/351681888.db2.gz WARAVSSKFOHNLB-ZETCQYMHSA-N 0 0 190.264 0.789 40 0 ACABRN CCS(=O)(=O)C[C@H](O)C1CC1 96510063 351681891 /nfs/dbraw/zinc/68/18/91/351681891.db2.gz PCSMXNMKBBQVON-ZETCQYMHSA-N 0 0 178.253 0.192 40 0 ACABRN CCOc1cc(CO)on1 96529607 351682221 /nfs/dbraw/zinc/68/22/21/351682221.db2.gz YAVMMTKCMJXRET-UHFFFAOYSA-N 0 0 143.142 0.566 40 0 ACABRN OCC[C@H](O)C1CCCC1 96527206 351682236 /nfs/dbraw/zinc/68/22/36/351682236.db2.gz KSOLCPHFBWGDNX-QMMMGPOBSA-N 0 0 144.214 0.920 40 0 ACABRN OCC1([C@@H](O)C2CC2)CCC1 96527274 351682371 /nfs/dbraw/zinc/68/23/71/351682371.db2.gz ATUGITIPZQEXOU-QMMMGPOBSA-N 0 0 156.225 0.920 40 0 ACABRN OCc1cccc(CO)c1CO 96527880 351682396 /nfs/dbraw/zinc/68/23/96/351682396.db2.gz DQJJXEZXOYPSNJ-UHFFFAOYSA-N 0 0 168.192 0.164 40 0 ACABRN O[C@@H]1CCC[C@@H]1N1CC1 96526882 351682472 /nfs/dbraw/zinc/68/24/72/351682472.db2.gz IBLAAEXXSHCIPZ-NKWVEPMBSA-N 0 0 127.187 0.215 40 0 ACABRN O[C@H]1CCC[C@H]1N1CC1 96526888 351682481 /nfs/dbraw/zinc/68/24/81/351682481.db2.gz IBLAAEXXSHCIPZ-RQJHMYQMSA-N 0 0 127.187 0.215 40 0 ACABRN CCS(=O)(=O)[C@@H]1CCC[C@@H]1O 96526891 351682488 /nfs/dbraw/zinc/68/24/88/351682488.db2.gz RSDIZOKPNJVLFA-NKWVEPMBSA-N 0 0 178.253 0.335 40 0 ACABRN C[C@@H](O[C@@H]1CCC[NH2+]C1)C(=O)[O-] 96529894 351682500 /nfs/dbraw/zinc/68/25/00/351682500.db2.gz NPJQWJDCQRKUMQ-RNFRBKRXSA-N 0 0 173.212 0.228 40 0 ACABRN OCC1CC2(CC(O)C2)C1 96527930 351682516 /nfs/dbraw/zinc/68/25/16/351682516.db2.gz MAOZWBLXFUEPQW-UHFFFAOYSA-N 0 0 142.198 0.530 40 0 ACABRN O[C@H]1CCC[C@@H]1N1CC1 96526886 351682555 /nfs/dbraw/zinc/68/25/55/351682555.db2.gz IBLAAEXXSHCIPZ-BQBZGAKWSA-N 0 0 127.187 0.215 40 0 ACABRN OCC[C@@H](O)C1CCC1 96527198 351682583 /nfs/dbraw/zinc/68/25/83/351682583.db2.gz LCYHQJQHQWKRNG-SSDOTTSWSA-N 0 0 130.187 0.530 40 0 ACABRN CCS(=O)(=O)C1(N)CCC1 96525679 351682646 /nfs/dbraw/zinc/68/26/46/351682646.db2.gz PDTKUONAOHLNTN-UHFFFAOYSA-N 0 0 163.242 0.260 40 0 ACABRN OCC1([C@H](O)C2CCC2)CC1 96527227 351682648 /nfs/dbraw/zinc/68/26/48/351682648.db2.gz YXOKWHYBCKBKDV-MRVPVSSYSA-N 0 0 156.225 0.920 40 0 ACABRN CCS(=O)(=O)[C@@H]1CCC[C@H]1O 96526895 351682659 /nfs/dbraw/zinc/68/26/59/351682659.db2.gz RSDIZOKPNJVLFA-RNFRBKRXSA-N 0 0 178.253 0.335 40 0 ACABRN CCS(=O)(=O)[C@H]1CCC[C@@H]1O 96526893 351682692 /nfs/dbraw/zinc/68/26/92/351682692.db2.gz RSDIZOKPNJVLFA-BQBZGAKWSA-N 0 0 178.253 0.335 40 0 ACABRN OCC[C@@H](O)C1CCCC1 96527204 351682682 /nfs/dbraw/zinc/68/26/82/351682682.db2.gz KSOLCPHFBWGDNX-MRVPVSSYSA-N 0 0 144.214 0.920 40 0 ACABRN CCS(=O)(=O)[C@H]1CCC[C@H]1O 96526897 351682687 /nfs/dbraw/zinc/68/26/87/351682687.db2.gz RSDIZOKPNJVLFA-RQJHMYQMSA-N 0 0 178.253 0.335 40 0 ACABRN C[C@@H](O[C@H]1CCC[NH2+]C1)C(=O)[O-] 96529898 351682689 /nfs/dbraw/zinc/68/26/89/351682689.db2.gz NPJQWJDCQRKUMQ-RQJHMYQMSA-N 0 0 173.212 0.228 40 0 ACABRN O[C@@H]1CCC[C@H]1N1CC1 96526884 351682706 /nfs/dbraw/zinc/68/27/06/351682706.db2.gz IBLAAEXXSHCIPZ-RNFRBKRXSA-N 0 0 127.187 0.215 40 0 ACABRN OCC[C@H](O)C1CCC1 96527201 351682729 /nfs/dbraw/zinc/68/27/29/351682729.db2.gz LCYHQJQHQWKRNG-ZETCQYMHSA-N 0 0 130.187 0.530 40 0 ACABRN OCC1([C@H](O)C2CC2)CCC1 96527273 351682730 /nfs/dbraw/zinc/68/27/30/351682730.db2.gz ATUGITIPZQEXOU-MRVPVSSYSA-N 0 0 156.225 0.920 40 0 ACABRN CCS(=O)(=O)CC1(CO)CCC1 96532062 351682885 /nfs/dbraw/zinc/68/28/85/351682885.db2.gz ZJEBBTISBNIRMA-UHFFFAOYSA-N 0 0 192.280 0.584 40 0 ACABRN C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CO 96532638 351683059 /nfs/dbraw/zinc/68/30/59/351683059.db2.gz UWOQHJOWIRJPKS-BWZBUEFSSA-N 0 0 192.280 0.438 40 0 ACABRN CCS(=O)(=O)C1(C(N)=S)CC1 96531920 351683123 /nfs/dbraw/zinc/68/31/23/351683123.db2.gz MMRWVPQDTATGNV-UHFFFAOYSA-N 0 0 193.293 0.240 40 0 ACABRN CCS(=O)(=O)[C@H]1OC1(C)C 96532736 351683159 /nfs/dbraw/zinc/68/31/59/351683159.db2.gz DLAQDYSPDKIHDY-RXMQYKEDSA-N 0 0 164.226 0.556 40 0 ACABRN CCS(=O)(=O)[C@@H]1OC1(C)C 96532738 351683236 /nfs/dbraw/zinc/68/32/36/351683236.db2.gz DLAQDYSPDKIHDY-YFKPBYRVSA-N 0 0 164.226 0.556 40 0 ACABRN OCc1nncn1CC1CC1 96530473 351683401 /nfs/dbraw/zinc/68/34/01/351683401.db2.gz WAADYHDNRDVKFH-UHFFFAOYSA-N 0 0 153.185 0.180 40 0 ACABRN C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CO 96532633 351683535 /nfs/dbraw/zinc/68/35/35/351683535.db2.gz UWOQHJOWIRJPKS-PRJMDXOYSA-N 0 0 192.280 0.438 40 0 ACABRN OCc1n[nH]c(=S)n1CC1CC1 96530435 351683599 /nfs/dbraw/zinc/68/35/99/351683599.db2.gz YPUFTURFDBCLFB-UHFFFAOYSA-N 0 0 185.252 0.843 40 0 ACABRN C[C@@H]1Oc2ncccc2[C@H]1O 97463369 351683868 /nfs/dbraw/zinc/68/38/68/351683868.db2.gz XMAKKSZPTPYUKA-FSPLSTOPSA-N 0 0 151.165 0.896 40 0 ACABRN O=Cc1cnc(=S)[nH]c1 97758267 351684033 /nfs/dbraw/zinc/68/40/33/351684033.db2.gz DJHUPNYIUPLHMG-UHFFFAOYSA-N 0 0 140.167 0.578 40 0 ACABRN CC(C)(O)Cn1ncc(N)c1Cl 98181506 351685720 /nfs/dbraw/zinc/68/57/20/351685720.db2.gz IBJQREYEHQBRQJ-UHFFFAOYSA-N 0 0 189.646 0.890 40 0 ACABRN OC[C@H]1CC[C@H](CO)CC1 100006809 351686374 /nfs/dbraw/zinc/68/63/74/351686374.db2.gz YIMQCDZDWXUDCA-OCAPTIKFSA-N 0 0 144.214 0.777 40 0 in-vitro ACABRN OCC1=CN[C@H]2C=CC=CN12 100076019 351689453 /nfs/dbraw/zinc/68/94/53/351689453.db2.gz BBEBIHQSRVQVJR-MRVPVSSYSA-N 0 0 150.181 0.135 40 0 ACABRN OCC1=CN[C@@H]2C=CC=CN12 100076021 351689470 /nfs/dbraw/zinc/68/94/70/351689470.db2.gz BBEBIHQSRVQVJR-QMMMGPOBSA-N 0 0 150.181 0.135 40 0 ACABRN Oc1cc(O)c2cccn2n1 100082129 351689679 /nfs/dbraw/zinc/68/96/79/351689679.db2.gz RVCPUGGZZIWUCR-UHFFFAOYSA-N 0 0 150.137 0.333 40 0 ACABRN c1nc2ncn3cc[nH]c3c-2n1 100212668 351692336 /nfs/dbraw/zinc/69/23/36/351692336.db2.gz SZTWKXQGCGRUHR-UHFFFAOYSA-N 0 0 159.152 0.557 40 0 ACABRN O=C1OC=CC1O 100292628 351694381 /nfs/dbraw/zinc/69/43/81/351694381.db2.gz XOVCEWUXUQBVHB-UHFFFAOYSA-N 0 0 100.073 0.691 40 0 ACABRN O=c1cc2[nH][nH]cc-2c(F)c1 100351263 351695041 /nfs/dbraw/zinc/69/50/41/351695041.db2.gz QKTJCWQWRFGFDL-UHFFFAOYSA-N 0 0 152.128 0.947 40 0 ACABRN O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2O 100412011 351696146 /nfs/dbraw/zinc/69/61/46/351696146.db2.gz ZAQZPNNBRRVLSI-DKXJUACHSA-N 0 0 142.198 0.528 40 0 ACABRN Nc1cncc(N2CC[C@@H](O)C2)c1 122307417 351726742 /nfs/dbraw/zinc/72/67/42/351726742.db2.gz BRLMFRJYTCQRGA-SECBINFHSA-N 0 0 179.223 0.235 40 0 ACABRN O=c1ccc2no[nH]c-2c1 100490904 351697935 /nfs/dbraw/zinc/69/79/35/351697935.db2.gz QMHJZLOMWMXJQK-UHFFFAOYSA-N 0 0 136.110 0.468 40 0 in-vitro ACABRN OP1OCCO1 100534775 351699646 /nfs/dbraw/zinc/69/96/46/351699646.db2.gz GRZZTYUZNNKOFW-UHFFFAOYSA-N 0 0 108.033 0.252 40 0 ACABRN O[C@H]1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1 103218381 351707630 /nfs/dbraw/zinc/70/76/30/351707630.db2.gz ODCKPDUHGXHCDF-MTSMAUNKSA-N 0 0 152.193 0.711 40 0 ACABRN O=c1ccnc(-c2cn[nH]c2)[nH]1 103636053 351708578 /nfs/dbraw/zinc/70/85/78/351708578.db2.gz ROPHZPVPCZTZTK-UHFFFAOYSA-N 0 0 162.152 0.572 40 0 ACABRN Nc1csc(N2CCC(O)CC2)n1 103673337 351708619 /nfs/dbraw/zinc/70/86/19/351708619.db2.gz OGUVEAATKMVMCB-UHFFFAOYSA-N 0 0 199.279 0.686 40 0 ACABRN c1c2nnnc2cc2[nH][nH]nc12 104196539 351710575 /nfs/dbraw/zinc/71/05/75/351710575.db2.gz GXWZKIOCACZDOY-UHFFFAOYSA-N 0 0 160.140 0.229 40 0 ACABRN O[C@H]1C[C@H]2[C@@H]3C[C@H]4[C@H]([C@@H](O)C[C@@H]24)[C@@H]13 104264663 351711356 /nfs/dbraw/zinc/71/13/56/351711356.db2.gz SGJHAJIYHXLQSR-YZASESTJSA-N 0 0 180.247 0.630 40 0 ACABRN OCc1cnc(F)c(F)c1F 104393651 351712969 /nfs/dbraw/zinc/71/29/69/351712969.db2.gz CBGIFBRHZRCHSQ-UHFFFAOYSA-N 0 0 163.098 0.991 40 0 ACABRN C[C@@H]1SCC[C@H]1NN 104557696 351713549 /nfs/dbraw/zinc/71/35/49/351713549.db2.gz BPJRVIPEWQMIGZ-CRCLSJGQSA-N 0 0 132.232 0.344 40 0 ACABRN CC(C)COC(=O)c1nc[nH]n1 104507614 351713768 /nfs/dbraw/zinc/71/37/68/351713768.db2.gz YXMZSBMELMYRGI-UHFFFAOYSA-N 0 0 169.184 0.618 40 0 ACABRN C[C@@H]1SCC[C@@H]1NN 104557704 351713831 /nfs/dbraw/zinc/71/38/31/351713831.db2.gz BPJRVIPEWQMIGZ-WHFBIAKZSA-N 0 0 132.232 0.344 40 0 ACABRN CCO[C@H]1CCCC[C@@H]1NN 104569020 351713983 /nfs/dbraw/zinc/71/39/83/351713983.db2.gz MXEJWNLUJQMCNU-YUMQZZPRSA-N 0 0 158.245 0.797 40 0 ACABRN CCO[C@@H]1CCCC[C@@H]1NN 104569016 351714054 /nfs/dbraw/zinc/71/40/54/351714054.db2.gz MXEJWNLUJQMCNU-JGVFFNPUSA-N 0 0 158.245 0.797 40 0 ACABRN c1cnc(-c2c[nH]cn2)cn1 104710662 351715448 /nfs/dbraw/zinc/71/54/48/351715448.db2.gz RDWKKNZHUNFGRQ-UHFFFAOYSA-N 0 0 146.153 0.867 40 0 ACABRN O[C@H]1/C=C/CCOCC1 105026767 351715821 /nfs/dbraw/zinc/71/58/21/351715821.db2.gz BOCDWSBKZLNSTQ-RMKMGNDCSA-N 0 0 128.171 0.714 40 0 ACABRN O[C@@H]1/C=C/CCOCC1 105026765 351715836 /nfs/dbraw/zinc/71/58/36/351715836.db2.gz BOCDWSBKZLNSTQ-RCYFRSRISA-N 0 0 128.171 0.714 40 0 ACABRN O=Cc1cc(=O)c(O)co1 107115520 351717485 /nfs/dbraw/zinc/71/74/85/351717485.db2.gz GACXAVWWICJNNW-UHFFFAOYSA-N 0 0 140.094 0.158 40 0 ACABRN O=Cc1occc(=O)c1O 107115516 351717503 /nfs/dbraw/zinc/71/75/03/351717503.db2.gz FFYKXYYUGGGAKO-UHFFFAOYSA-N 0 0 140.094 0.158 40 0 ACABRN CN(C)c1ncncc1C=O 107325116 351718817 /nfs/dbraw/zinc/71/88/17/351718817.db2.gz JDFUNXJGWSHSQQ-UHFFFAOYSA-N 0 0 151.169 0.355 40 0 ACABRN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1C 107455829 351719930 /nfs/dbraw/zinc/71/99/30/351719930.db2.gz KAFUJNCMLYVTKS-BQBZGAKWSA-N 0 0 157.213 0.801 40 0 ACABRN O=Cc1c[nH]nc1Br 107407562 351719995 /nfs/dbraw/zinc/71/99/95/351719995.db2.gz NRDSLPYRCFATDP-UHFFFAOYSA-N 0 0 174.985 0.985 40 0 ACABRN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1C 107455827 351720071 /nfs/dbraw/zinc/72/00/71/351720071.db2.gz KAFUJNCMLYVTKS-RQJHMYQMSA-N 0 0 157.213 0.801 40 0 ACABRN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1C 107455831 351720136 /nfs/dbraw/zinc/72/01/36/351720136.db2.gz KAFUJNCMLYVTKS-RNFRBKRXSA-N 0 0 157.213 0.801 40 0 ACABRN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1C 107455834 351720150 /nfs/dbraw/zinc/72/01/50/351720150.db2.gz KAFUJNCMLYVTKS-NKWVEPMBSA-N 0 0 157.213 0.801 40 0 ACABRN OC[C@@H]1[C@H]2CCO[C@@H]12 110748638 351721946 /nfs/dbraw/zinc/72/19/46/351721946.db2.gz SDPNLKIKZMFGRC-HSUXUTPPSA-N 0 0 114.144 0.014 40 0 ACABRN C[C@@H]1CNc2[nH][nH]c(=O)c2C1 110751746 351722248 /nfs/dbraw/zinc/72/22/48/351722248.db2.gz FKOULOBLHLHZPD-BYPYZUCNSA-N 0 0 153.185 0.307 40 0 ACABRN C[C@@H]1CCc2c([nH][nH]c2=O)N1 110757625 351722327 /nfs/dbraw/zinc/72/23/27/351722327.db2.gz UJRPINOKTUPTLJ-SCSAIBSYSA-N 0 0 153.185 0.862 40 0 ACABRN OC[C@@H]1[C@H]2CCOC[C@@H]12 110748959 351722396 /nfs/dbraw/zinc/72/23/96/351722396.db2.gz VBTCOFGVPGTNNA-FSDSQADBSA-N 0 0 128.171 0.261 40 0 ACABRN C[C@@H]1CNc2[nH]n(C)c(=O)c2C1 110751755 351722463 /nfs/dbraw/zinc/72/24/63/351722463.db2.gz XUXKVBPOABFTCV-YFKPBYRVSA-N 0 0 167.212 0.730 40 0 ACABRN O[C@@H]1CC1(F)F 114498848 351723886 /nfs/dbraw/zinc/72/38/86/351723886.db2.gz BCNZWRRCPMSBMO-UWTATZPHSA-N 0 0 94.060 0.386 40 0 ACABRN O[C@H]1CC1(F)F 114498850 351724121 /nfs/dbraw/zinc/72/41/21/351724121.db2.gz BCNZWRRCPMSBMO-REOHCLBHSA-N 0 0 94.060 0.386 40 0 ACABRN c1nc(CN2CCOCC2)cs1 114496041 351724436 /nfs/dbraw/zinc/72/44/36/351724436.db2.gz HYIGBJGIVMBABT-UHFFFAOYSA-N 0 0 184.264 0.975 40 0 ACABRN OC[C@@]12COC[C@@H]1C2 115843139 351724948 /nfs/dbraw/zinc/72/49/48/351724948.db2.gz XSWOPLJKFIQKGK-WDSKDSINSA-N 0 0 114.144 0.015 40 0 in-vitro ACABRN OCc1c(F)ccc(F)c1CO 116524878 351726034 /nfs/dbraw/zinc/72/60/34/351726034.db2.gz HBRPNLKMJKLLQB-UHFFFAOYSA-N 0 0 174.146 0.949 40 0 ACABRN Nc1cncc(N2CCC(O)CC2)c1 122048506 351726512 /nfs/dbraw/zinc/72/65/12/351726512.db2.gz CADBXOJDIDKUGR-UHFFFAOYSA-N 0 0 193.250 0.625 40 0 ACABRN Nc1cncc(N2CCC[C@H](O)C2)c1 122128965 351726885 /nfs/dbraw/zinc/72/68/85/351726885.db2.gz ZYEFTPKZSLXHLY-JTQLQIEISA-N 0 0 193.250 0.625 40 0 ACABRN CC(C)CNc1cnn(CCO)c1 133541283 351737638 /nfs/dbraw/zinc/73/76/38/351737638.db2.gz ZBNPMOGYQDBQDY-UHFFFAOYSA-N 0 0 183.255 0.943 40 0 ACABRN CC(C)=CCC[C@@](C)(O)[C@H](O)CO 135777714 351740787 /nfs/dbraw/zinc/74/07/87/351740787.db2.gz AAUZPDAUBFXASQ-NXEZZACHSA-N 0 0 188.267 0.837 40 0 biogenic,in-vitro ACABRN c1ccn(-n2cnnc2)c1 137543687 351742012 /nfs/dbraw/zinc/74/20/12/351742012.db2.gz NCGFQIUZLVWYOW-UHFFFAOYSA-N 0 0 134.142 0.391 40 0 ACABRN COC/C=C/S(C)(=O)=O 138059978 351742046 /nfs/dbraw/zinc/74/20/46/351742046.db2.gz GBAVGGWBWZOODF-HWKANZROSA-N 0 0 150.199 0.191 40 0 ACABRN OCCNC(=S)Nc1ccncc1 138855157 351743288 /nfs/dbraw/zinc/74/32/88/351743288.db2.gz FSCRAVUNVHZNIG-UHFFFAOYSA-N 0 0 197.263 0.360 40 0 ACABRN OCCCc1ccnnc1 141107879 351744989 /nfs/dbraw/zinc/74/49/89/351744989.db2.gz SKMPSUHANTWNEF-UHFFFAOYSA-N 0 0 138.170 0.402 40 0 ACABRN c1[nH]nc2c1COC2 141259762 351745184 /nfs/dbraw/zinc/74/51/84/351745184.db2.gz FDJLNXFDGZTUNF-UHFFFAOYSA-N 0 0 110.116 0.440 40 0 ACABRN OCc1nc2ccccn2n1 140850890 351745193 /nfs/dbraw/zinc/74/51/93/351745193.db2.gz VRFMXYHKQSUHPJ-UHFFFAOYSA-N 0 0 149.153 0.222 40 0 ACABRN CCc1ccccc1NC(=O)C(N)=O 142495132 351745653 /nfs/dbraw/zinc/74/56/53/351745653.db2.gz FPZPOPVQWNRDHA-UHFFFAOYSA-N 0 0 192.218 0.673 40 0 ACABRN COc1nnc(Cl)cc1C=O 141554577 351745915 /nfs/dbraw/zinc/74/59/15/351745915.db2.gz DHNDFZZOJUZHBQ-UHFFFAOYSA-N 0 0 172.571 0.951 40 0 ACABRN O[C@H]1CCCCC12OCCO2 143053210 351746644 /nfs/dbraw/zinc/74/66/44/351746644.db2.gz ULFJQQOXMQRFTN-ZETCQYMHSA-N 0 0 158.197 0.664 40 0 in-vitro ACABRN OCCn1ccc(Br)n1 143418831 351746875 /nfs/dbraw/zinc/74/68/75/351746875.db2.gz SAHRWYGGGKIOHK-UHFFFAOYSA-N 0 0 191.028 0.638 40 0 ACABRN O[C@@H]1CCCCC12OCCO2 143053012 351746975 /nfs/dbraw/zinc/74/69/75/351746975.db2.gz ULFJQQOXMQRFTN-SSDOTTSWSA-N 0 0 158.197 0.664 40 0 in-vitro ACABRN Nc1ccc(CO)c(C=O)c1 143981238 351747821 /nfs/dbraw/zinc/74/78/21/351747821.db2.gz LYDKBWBQEKMFHG-UHFFFAOYSA-N 0 0 151.165 0.574 40 0 ACABRN CN(N)c1ccc(F)cn1 145772875 351748490 /nfs/dbraw/zinc/74/84/90/351748490.db2.gz DCRKOTGMBORYBO-UHFFFAOYSA-N 0 0 141.149 0.531 40 0 ACABRN Cc1cc(NC(N)=S)n[nH]1 145373103 351748610 /nfs/dbraw/zinc/74/86/10/351748610.db2.gz BXTZXCBYOOHILK-UHFFFAOYSA-N 0 0 156.214 0.374 40 0 ACABRN OCc1nccc2c1CCO2 165294558 351766195 /nfs/dbraw/zinc/76/61/95/351766195.db2.gz HNEXLMRBHGLUBP-UHFFFAOYSA-N 0 0 151.165 0.509 40 0 ACABRN Cc1ccc(NC(=O)C(N)=O)c(C)c1 170314548 351773042 /nfs/dbraw/zinc/77/30/42/351773042.db2.gz UYUPWJBYJDMLIH-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN NC(=O)[C@H]1CCCN1CC(F)(F)F 196097682 351774604 /nfs/dbraw/zinc/77/46/04/351774604.db2.gz RHLFDYJSVAYXRE-RXMQYKEDSA-N 0 0 196.172 0.498 40 0 ACABRN CCn1cnc(C(=O)OC)c1 197047484 351777403 /nfs/dbraw/zinc/77/74/03/351777403.db2.gz IFZJUDYBEZUIPV-UHFFFAOYSA-N 0 0 154.169 0.690 40 0 ACABRN COC1(OC)CC(C(C)=O)C1 201493296 351781556 /nfs/dbraw/zinc/78/15/56/351781556.db2.gz RYTGCGUCXZPNJE-UHFFFAOYSA-N 0 0 158.197 0.975 40 0 ACABRN O=[S@]1Cc2c[nH]nc2C1 242687753 351828711 /nfs/dbraw/zinc/82/87/11/351828711.db2.gz UUXZHVAMANDAPE-VIFPVBQESA-N 0 0 142.183 0.172 40 0 ACABRN COC(=O)[C@]1(C)CC(C)(C)C[NH2+]1 202465584 351782470 /nfs/dbraw/zinc/78/24/70/351782470.db2.gz GJHVKVACKVNPKT-VIFPVBQESA-N 0 0 171.240 0.938 40 0 ACABRN O=c1[nH]ccc(F)c1F 204478834 351783650 /nfs/dbraw/zinc/78/36/50/351783650.db2.gz WXIQWZGRFNSJLE-UHFFFAOYSA-N 0 0 131.081 0.653 40 0 ACABRN CCS(=O)(=O)[C@@H]1CC[C@H](CO)C1 217950719 351789787 /nfs/dbraw/zinc/78/97/87/351789787.db2.gz QTDDWUXYALPQMO-JGVFFNPUSA-N 0 0 192.280 0.582 40 0 ACABRN CCS(=O)(=O)[C@H]1CC[C@H](CO)C1 217950799 351789829 /nfs/dbraw/zinc/78/98/29/351789829.db2.gz QTDDWUXYALPQMO-YUMQZZPRSA-N 0 0 192.280 0.582 40 0 ACABRN CCS(=O)(=O)[C@@H]1CC[C@@H](CO)C1 217950568 351789839 /nfs/dbraw/zinc/78/98/39/351789839.db2.gz QTDDWUXYALPQMO-HTQZYQBOSA-N 0 0 192.280 0.582 40 0 ACABRN CCS(=O)(=O)[C@H]1C[C@@H]1C(N)=S 217973012 351789852 /nfs/dbraw/zinc/78/98/52/351789852.db2.gz ZETXHXRYHDLLBT-WHFBIAKZSA-N 0 0 193.293 0.096 40 0 ACABRN CCS(=O)(=O)C1(CO)CCCC1 217923751 351789943 /nfs/dbraw/zinc/78/99/43/351789943.db2.gz OERJSCWETUAARS-UHFFFAOYSA-N 0 0 192.280 0.726 40 0 ACABRN CCS(=O)(=O)[C@H]1C[C@H]1C(N)=S 217973172 351789994 /nfs/dbraw/zinc/78/99/94/351789994.db2.gz ZETXHXRYHDLLBT-UHNVWZDZSA-N 0 0 193.293 0.096 40 0 ACABRN C[C@@H]1C[C@](C)(CO)CC1=O 217889780 351790021 /nfs/dbraw/zinc/79/00/21/351790021.db2.gz ZZGFLLWTXPLCPW-SVRRBLITSA-N 0 0 142.198 0.984 40 0 ACABRN CCS(=O)(=O)[C@H]1CC[C@@H](CO)C1 217950644 351790054 /nfs/dbraw/zinc/79/00/54/351790054.db2.gz QTDDWUXYALPQMO-SFYZADRCSA-N 0 0 192.280 0.582 40 0 ACABRN C[C@@H]1C[C@](C)(CO)C[C@@H]1O 217890144 351790070 /nfs/dbraw/zinc/79/00/70/351790070.db2.gz KABUWTLLELAVLS-CSMHCCOUSA-N 0 0 144.214 0.776 40 0 ACABRN OCc1nnc(-c2cccnc2)o1 223765729 351796234 /nfs/dbraw/zinc/79/62/34/351796234.db2.gz OSRCROPWJHXGBJ-UHFFFAOYSA-N 0 0 177.163 0.624 40 0 ACABRN S=C(Nc1ncccn1)NC1CC1 225176029 351796955 /nfs/dbraw/zinc/79/69/55/351796955.db2.gz PDDQWKVGDKYUNZ-UHFFFAOYSA-N 0 0 194.263 0.925 40 0 ACABRN O=c1cccc(-n2ccnc2)[nH]1 225523354 351797827 /nfs/dbraw/zinc/79/78/27/351797827.db2.gz AXZMUNUNLLUTCP-UHFFFAOYSA-N 0 0 161.164 0.973 40 0 ACABRN C=Cn1nnnc1CN1CCCC1 225619305 351797947 /nfs/dbraw/zinc/79/79/47/351797947.db2.gz DUPTYENHVMSDSQ-UHFFFAOYSA-N 0 0 179.227 0.369 40 0 ACABRN O[C@H]1CCN(c2ccnnc2)C1 225734922 351798562 /nfs/dbraw/zinc/79/85/62/351798562.db2.gz DVMYRQWBMSHRLM-QMMMGPOBSA-N 0 0 165.196 0.048 40 0 ACABRN O[C@@H]1CCN(c2ccnnc2)C1 225734901 351798780 /nfs/dbraw/zinc/79/87/80/351798780.db2.gz DVMYRQWBMSHRLM-MRVPVSSYSA-N 0 0 165.196 0.048 40 0 ACABRN OCc1cnncc1C(F)(F)F 225756622 351798803 /nfs/dbraw/zinc/79/88/03/351798803.db2.gz UYFIYYYVUTUNJF-UHFFFAOYSA-N 0 0 178.113 0.988 40 0 ACABRN OC[C@@H]1CCO[C@H]1C(F)F 225755718 351798825 /nfs/dbraw/zinc/79/88/25/351798825.db2.gz BEXDJLWMJWYTIQ-CRCLSJGQSA-N 0 0 152.140 0.649 40 0 ACABRN OC1C[C@@H]2CC[C@H](C1)C2O 225755880 351798858 /nfs/dbraw/zinc/79/88/58/351798858.db2.gz VOUODIOMTOZRDO-XEDAXZNXSA-N 0 0 142.198 0.528 40 0 ACABRN CCOc1ncccc1NN 225739534 351798888 /nfs/dbraw/zinc/79/88/88/351798888.db2.gz DTUJJFLIMOGLSP-UHFFFAOYSA-N 0 0 153.185 0.766 40 0 ACABRN OC[C@@H]1CCO[C@@H]1C(F)F 225755671 351798893 /nfs/dbraw/zinc/79/88/93/351798893.db2.gz BEXDJLWMJWYTIQ-WHFBIAKZSA-N 0 0 152.140 0.649 40 0 ACABRN COc1c(N)cc(C(=O)[O-])cc1C[NH3+] 225722518 351798897 /nfs/dbraw/zinc/79/88/97/351798897.db2.gz SIWOLGIDWASEKG-UHFFFAOYSA-N 0 0 196.206 0.434 40 0 ACABRN OC[C@H]1CCO[C@H]1C(F)F 225755742 351798947 /nfs/dbraw/zinc/79/89/47/351798947.db2.gz BEXDJLWMJWYTIQ-RFZPGFLSSA-N 0 0 152.140 0.649 40 0 ACABRN OC[C@H]1CCO[C@@H]1C(F)F 225755694 351798951 /nfs/dbraw/zinc/79/89/51/351798951.db2.gz BEXDJLWMJWYTIQ-UHNVWZDZSA-N 0 0 152.140 0.649 40 0 ACABRN Nc1cc(C[NH3+])cc(CC(=O)[O-])c1O 225724334 351798966 /nfs/dbraw/zinc/79/89/66/351798966.db2.gz ZWNPSDTZWUFLFQ-UHFFFAOYSA-N 0 0 196.206 0.060 40 0 ACABRN OCCc1ccnnc1 225756245 351798980 /nfs/dbraw/zinc/79/89/80/351798980.db2.gz JNGCMPMKOKNRPM-UHFFFAOYSA-N 0 0 124.143 0.011 40 0 ACABRN CC1=CCNC(=O)O1 225797825 351799386 /nfs/dbraw/zinc/79/93/86/351799386.db2.gz XDQOYFVXFWPWGT-UHFFFAOYSA-N 0 0 113.116 0.630 40 0 ACABRN C[C@@]12CCC(=O)[C@@H](C1)C(=O)N2 225796351 351799402 /nfs/dbraw/zinc/79/94/02/351799402.db2.gz OHLJRKVSDZPKAZ-SVGQVSJJSA-N 0 0 153.181 0.244 40 0 ACABRN Nc1ccccc1-n1cc(CO)nn1 225782160 351799607 /nfs/dbraw/zinc/79/96/07/351799607.db2.gz ONEMGTISMXMUJZ-UHFFFAOYSA-N 0 0 190.206 0.342 40 0 ACABRN COC(=O)[C@H]1Cc2cnoc2C1 225795911 351799663 /nfs/dbraw/zinc/79/96/63/351799663.db2.gz NHLMSJDIFWFKAU-YFKPBYRVSA-N 0 0 167.164 0.562 40 0 ACABRN OCc1cnnn1C1CCCC1 225765792 351799630 /nfs/dbraw/zinc/79/96/30/351799630.db2.gz WFCFPJHXZDSWFQ-UHFFFAOYSA-N 0 0 167.212 0.886 40 0 ACABRN COC(=O)[C@@H]1CCc2nn(C)cc21 225796033 351799642 /nfs/dbraw/zinc/79/96/42/351799642.db2.gz PUVYTSSJKURBLL-ZCFIWIBFSA-N 0 0 180.207 0.623 40 0 ACABRN CCOC(=O)Cc1c(C)n(C)[nH]c1=O 225793021 351799659 /nfs/dbraw/zinc/79/96/59/351799659.db2.gz CNFLJFFUKFHURF-UHFFFAOYSA-N 0 0 198.222 0.540 40 0 ACABRN C[C@@]12CC(=O)C[C@@H](C1)C(=O)N2 225797799 351799677 /nfs/dbraw/zinc/79/96/77/351799677.db2.gz WPINBECUUSCHDY-XNCJUZBTSA-N 0 0 153.181 0.244 40 0 ACABRN COC(=O)[C@H]1Cc2cn(C)nc2C1 225796013 351799682 /nfs/dbraw/zinc/79/96/82/351799682.db2.gz KABJOKRWRXDUOC-LURJTMIESA-N 0 0 180.207 0.308 40 0 ACABRN Cn1cc2c(n1)CC[C@H]2CO 225796097 351799692 /nfs/dbraw/zinc/79/96/92/351799692.db2.gz IXMWLFLNNYRYNU-LURJTMIESA-N 0 0 152.197 0.442 40 0 ACABRN COC(=O)[C@@H]1Cc2cnn(C)c2C1 225795937 351799743 /nfs/dbraw/zinc/79/97/43/351799743.db2.gz QUJOVVGQSIRSHV-ZCFIWIBFSA-N 0 0 180.207 0.308 40 0 ACABRN [NH3+][C@@H]1CC[C@H](C(=O)[O-])SC1 225799923 351800010 /nfs/dbraw/zinc/80/00/10/351800010.db2.gz WACQAMFGZQBHGU-RFZPGFLSSA-N 0 0 161.226 0.294 40 0 ACABRN CCOC(=O)[C@@H]1CC[C@H](O)CS1 225799773 351800061 /nfs/dbraw/zinc/80/00/61/351800061.db2.gz SBAHOLYMMKXUIG-BQBZGAKWSA-N 0 0 190.264 0.806 40 0 ACABRN COC(=O)[C@H](C)n1cc(CF)nn1 225808485 351800459 /nfs/dbraw/zinc/80/04/59/351800459.db2.gz BLJWAGOCBNOTIP-YFKPBYRVSA-N 0 0 187.174 0.482 40 0 ACABRN OCC[C@@H](n1ccnn1)C(F)(F)F 225806064 351800485 /nfs/dbraw/zinc/80/04/85/351800485.db2.gz UFFBDQWIMGIDSV-RXMQYKEDSA-N 0 0 195.144 0.764 40 0 ACABRN Cc1nc(-c2nc(N)n[nH]2)co1 225971794 351800505 /nfs/dbraw/zinc/80/05/05/351800505.db2.gz QLNBTIJKOMLQNJ-UHFFFAOYSA-N 0 0 165.156 0.350 40 0 ACABRN Cc1ncc(-c2nc(N)n[nH]2)cn1 225971841 351800520 /nfs/dbraw/zinc/80/05/20/351800520.db2.gz OHCREZXULLFYNH-UHFFFAOYSA-N 0 0 176.183 0.152 40 0 ACABRN CC(C)Oc1n[nH]c(N)n1 225970190 351800553 /nfs/dbraw/zinc/80/05/53/351800553.db2.gz FSUUWUMMZNTQHV-UHFFFAOYSA-N 0 0 142.162 0.174 40 0 ACABRN COC(=O)CCn1cc(CF)nn1 225808745 351800631 /nfs/dbraw/zinc/80/06/31/351800631.db2.gz JFWVXOIWVUXKFJ-UHFFFAOYSA-N 0 0 187.174 0.311 40 0 ACABRN Cc1nc(-c2cc(N)n[nH]2)co1 225971603 351800706 /nfs/dbraw/zinc/80/07/06/351800706.db2.gz ZTQZNIQIBAHMDA-UHFFFAOYSA-N 0 0 164.168 0.955 40 0 ACABRN C[C@H]([NH3+])C(=O)N1C2CCC1CC2 225816151 351800907 /nfs/dbraw/zinc/80/09/07/351800907.db2.gz NOIQBBMSFGUHHH-KKMMWDRVSA-N 0 0 168.240 0.487 40 0 ACABRN CCN(C)Cc1cc(N)n(C)n1 230508814 351810736 /nfs/dbraw/zinc/81/07/36/351810736.db2.gz JPYOUSWSBWQTNL-UHFFFAOYSA-N 0 0 168.244 0.454 40 0 ACABRN O=c1cc(OC2CCC2)nc[nH]1 236411873 351817929 /nfs/dbraw/zinc/81/79/29/351817929.db2.gz TUXJZGKHCZKANQ-UHFFFAOYSA-N 0 0 166.180 0.701 40 0 ACABRN Nc1ccc([C@H]2CNC(=O)C2)c(F)n1 238600193 351822755 /nfs/dbraw/zinc/82/27/55/351822755.db2.gz IMEJMDWDYVKRAB-RXMQYKEDSA-N 0 0 195.197 0.406 40 0 ACABRN Oc1ccccc1C1(O)COC1 238727427 351824392 /nfs/dbraw/zinc/82/43/92/351824392.db2.gz WNAGYWFKHNPCTO-UHFFFAOYSA-N 0 0 166.176 0.610 40 0 ACABRN OCc1ncc2cc[nH]c2n1 238703251 351824465 /nfs/dbraw/zinc/82/44/65/351824465.db2.gz PWYSHCPPDKGXIJ-UHFFFAOYSA-N 0 0 149.153 0.450 40 0 ACABRN O[C@H]1CC(F)(F)C[C@@H]1O 238723630 351824524 /nfs/dbraw/zinc/82/45/24/351824524.db2.gz RQJNPJXCMOLSSC-IMJSIDKUSA-N 0 0 138.113 0.137 40 0 ACABRN CCOC(=O)[C@@H]1CNCc2ccnn21 238796148 351824663 /nfs/dbraw/zinc/82/46/63/351824663.db2.gz YJMGWULEYFVEMV-QMMMGPOBSA-N 0 0 195.222 0.091 40 0 ACABRN CCO[C@H]1C[C@H](NN)C1 238855211 351825674 /nfs/dbraw/zinc/82/56/74/351825674.db2.gz QSNOVFKYDUZEOS-IZLXSQMJSA-N 0 0 130.191 0.017 40 0 ACABRN CCn1nc(C)cc1[C@H](O)CCO 242464035 351827355 /nfs/dbraw/zinc/82/73/55/351827355.db2.gz DTLKCWJKVCRKIF-SECBINFHSA-N 0 0 184.239 0.627 40 0 ACABRN CC(C)n1ccc([C@H](O)CCO)n1 242495617 351827384 /nfs/dbraw/zinc/82/73/84/351827384.db2.gz GLEPYDBLCYRSMA-SECBINFHSA-N 0 0 184.239 0.880 40 0 ACABRN CCn1ncc([C@@H](C)O)c1N 242495496 351827398 /nfs/dbraw/zinc/82/73/98/351827398.db2.gz GFOLUYQQNWCBOO-RXMQYKEDSA-N 0 0 155.201 0.539 40 0 ACABRN CCn1ncc(C(C)=O)c1N 242473212 351827532 /nfs/dbraw/zinc/82/75/32/351827532.db2.gz FCGFNALMJBJTKL-UHFFFAOYSA-N 0 0 153.185 0.688 40 0 ACABRN CC(C)Cn1ncc(C=O)c1N 242495175 351827723 /nfs/dbraw/zinc/82/77/23/351827723.db2.gz FXYATWPQMWZLDA-UHFFFAOYSA-N 0 0 167.212 0.934 40 0 ACABRN Cc1cc([C@H](O)CCO)nn1C 242495155 351827729 /nfs/dbraw/zinc/82/77/29/351827729.db2.gz FXFQFUYVXFKUSD-MRVPVSSYSA-N 0 0 170.212 0.144 40 0 ACABRN CCn1nc(C)cc1[C@@H](O)CCO 242464037 351827743 /nfs/dbraw/zinc/82/77/43/351827743.db2.gz DTLKCWJKVCRKIF-VIFPVBQESA-N 0 0 184.239 0.627 40 0 ACABRN CCn1ncc([C@H](C)O)c1N 242495497 351827745 /nfs/dbraw/zinc/82/77/45/351827745.db2.gz GFOLUYQQNWCBOO-YFKPBYRVSA-N 0 0 155.201 0.539 40 0 ACABRN CC(C)n1ccc([C@@H](O)CCO)n1 242495618 351827836 /nfs/dbraw/zinc/82/78/36/351827836.db2.gz GLEPYDBLCYRSMA-VIFPVBQESA-N 0 0 184.239 0.880 40 0 ACABRN CCOc1c(CO)cnn1C 242554694 351828113 /nfs/dbraw/zinc/82/81/13/351828113.db2.gz MTYGKUBMOMYFKQ-UHFFFAOYSA-N 0 0 156.185 0.311 40 0 ACABRN C[C@@H]1C[C@@](C)(CO)C[C@H]1O 242543448 351828164 /nfs/dbraw/zinc/82/81/64/351828164.db2.gz KABUWTLLELAVLS-BWZBUEFSSA-N 0 0 144.214 0.776 40 0 ACABRN C[C@@H]1C[C@](C)(CO)C[C@H]1O 242543450 351828229 /nfs/dbraw/zinc/82/82/29/351828229.db2.gz KABUWTLLELAVLS-PRJMDXOYSA-N 0 0 144.214 0.776 40 0 ACABRN C[C@@H]1C[C@H](S(C)(=O)=O)C[C@H]1CO 242687814 351828680 /nfs/dbraw/zinc/82/86/80/351828680.db2.gz UWOQHJOWIRJPKS-CSMHCCOUSA-N 0 0 192.280 0.438 40 0 ACABRN CCOc1nc(C)[nH]c1C=O 242688641 351828685 /nfs/dbraw/zinc/82/86/85/351828685.db2.gz VVTKLTRXMMTAOB-UHFFFAOYSA-N 0 0 154.169 0.929 40 0 ACABRN CCn1ncc(C=O)c1N 242687859 351828715 /nfs/dbraw/zinc/82/87/15/351828715.db2.gz UXWVSQBPZLHFND-UHFFFAOYSA-N 0 0 139.158 0.298 40 0 ACABRN CCn1ccc([C@H](O)CCO)n1 242687897 351828721 /nfs/dbraw/zinc/82/87/21/351828721.db2.gz UZSLZTNNAYJZTI-MRVPVSSYSA-N 0 0 170.212 0.319 40 0 ACABRN OC[C@@H]1[C@@H]2CCOC[C@@H]21 242687994 351828804 /nfs/dbraw/zinc/82/88/04/351828804.db2.gz VBTCOFGVPGTNNA-XVMARJQXSA-N 0 0 128.171 0.261 40 0 ACABRN C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@H]1CO 242687815 351828915 /nfs/dbraw/zinc/82/89/15/351828915.db2.gz UWOQHJOWIRJPKS-GJMOJQLCSA-N 0 0 192.280 0.438 40 0 ACABRN CCn1ccc([C@@H](O)CCO)n1 242687899 351828975 /nfs/dbraw/zinc/82/89/75/351828975.db2.gz UZSLZTNNAYJZTI-QMMMGPOBSA-N 0 0 170.212 0.319 40 0 ACABRN NC(=O)[C@@H]1CCCN[C@@H]1C(F)(F)F 252487301 351839176 /nfs/dbraw/zinc/83/91/76/351839176.db2.gz HTXWAGXPKJLORS-UHNVWZDZSA-N 0 0 196.172 0.402 40 0 ACABRN OC[C@@H]1[C@@H]2CCO[C@H]12 252487130 351839251 /nfs/dbraw/zinc/83/92/51/351839251.db2.gz SDPNLKIKZMFGRC-JKUQZMGJSA-N 0 0 114.144 0.014 40 0 ACABRN NC(=O)[C@@H]1CCCN[C@H]1C(F)(F)F 252487299 351839282 /nfs/dbraw/zinc/83/92/82/351839282.db2.gz HTXWAGXPKJLORS-RFZPGFLSSA-N 0 0 196.172 0.402 40 0 ACABRN O=C(CF)C1CCOCC1 252484008 351839314 /nfs/dbraw/zinc/83/93/14/351839314.db2.gz FMAWFRCDPREFJY-UHFFFAOYSA-N 0 0 146.161 0.952 40 0 ACABRN COC(=O)c1ccnn(C(C)C)c1=O 252484218 351839340 /nfs/dbraw/zinc/83/93/40/351839340.db2.gz FRZCWLSWVHEYCU-UHFFFAOYSA-N 0 0 196.206 0.611 40 0 ACABRN Cc1cc(O)c(N)c(=O)n1C1CC1 252510273 351839998 /nfs/dbraw/zinc/83/99/98/351839998.db2.gz ZFXUIEOFGONTOQ-UHFFFAOYSA-N 0 0 180.207 0.779 40 0 ACABRN C[C@H]1C[C@H](C(=O)[O-])C[C@@H](C)[NH2+]1 252507135 351840033 /nfs/dbraw/zinc/84/00/33/351840033.db2.gz ZFUAHVNAKAJLAL-KVSKUHBBSA-N 0 0 157.213 0.848 40 0 ACABRN O=C(C1CCC1)N1CC[C@H]2O[C@H]2C1 252497653 351840128 /nfs/dbraw/zinc/84/01/28/351840128.db2.gz QMCOVCZNOZKHIA-BDAKNGLRSA-N 0 0 181.235 0.786 40 0 ACABRN O=C(C1CCC1)N1CC[C@@H]2O[C@@H]2C1 252497654 351840216 /nfs/dbraw/zinc/84/02/16/351840216.db2.gz QMCOVCZNOZKHIA-DTWKUNHWSA-N 0 0 181.235 0.786 40 0 ACABRN CN1CC2(CCC(=O)CC2)CC1=O 253181808 351844827 /nfs/dbraw/zinc/84/48/27/351844827.db2.gz HHTRJPDGUQPJSM-UHFFFAOYSA-N 0 0 181.235 0.978 40 0 ACABRN OC/C=C/C=C/[C@@H](CO)C/C=C/CO 253395687 351845415 /nfs/dbraw/zinc/84/54/15/351845415.db2.gz CDGVZVYABIRILP-ZGHXPOPCSA-N 0 0 198.262 0.638 40 0 biogenic,in-vitro ACABRN OC/C=C/C=C/[C@H](CO)C/C=C/CO 253395678 351845496 /nfs/dbraw/zinc/84/54/96/351845496.db2.gz CDGVZVYABIRILP-DCFIUQLRSA-N 0 0 198.262 0.638 40 0 biogenic,in-vitro ACABRN CC(C)CNc1cc(C(N)=O)n(C)n1 256052437 351847985 /nfs/dbraw/zinc/84/79/85/351847985.db2.gz NHQLOMHRBBWNAQ-UHFFFAOYSA-N 0 0 196.254 0.587 40 0 ACABRN CC(C)CNc1ccn(CCO)n1 256053624 351848294 /nfs/dbraw/zinc/84/82/94/351848294.db2.gz SECXHPLZGXUAJV-UHFFFAOYSA-N 0 0 183.255 0.943 40 0 ACABRN CC(C)c1c[nH]c(N)c1C(N)=O 257197745 351849214 /nfs/dbraw/zinc/84/92/14/351849214.db2.gz IFQJBBWNZHUMAT-UHFFFAOYSA-N 0 0 167.212 0.819 40 0 ACABRN CC(C)(C)OC(=O)NC[C@@H](O)CF 257811064 351850532 /nfs/dbraw/zinc/85/05/32/351850532.db2.gz AWZUCIJZJKOZFP-LURJTMIESA-N 0 0 193.218 0.842 40 0 ACABRN CC(C)(C)OC(=O)NC[C@H](O)CF 257811065 351850849 /nfs/dbraw/zinc/85/08/49/351850849.db2.gz AWZUCIJZJKOZFP-ZCFIWIBFSA-N 0 0 193.218 0.842 40 0 ACABRN CCOCc1cc(N)nn1C 257853039 351853199 /nfs/dbraw/zinc/85/31/99/351853199.db2.gz AANFRJHFMVWLCP-UHFFFAOYSA-N 0 0 155.201 0.539 40 0 ACABRN CCn1nc(N)cc1C(=O)NC(C)C 257870405 351853310 /nfs/dbraw/zinc/85/33/10/351853310.db2.gz APEFVHOLKNJWIQ-UHFFFAOYSA-N 0 0 196.254 0.623 40 0 ACABRN CCOCc1cc(N)n(C)n1 257894320 351854160 /nfs/dbraw/zinc/85/41/60/351854160.db2.gz JMLYPIWLRAPLPN-UHFFFAOYSA-N 0 0 155.201 0.539 40 0 ACABRN CCn1nc(C(=O)N(C)C)cc1N 257914747 351854730 /nfs/dbraw/zinc/85/47/30/351854730.db2.gz MQGFYFBSPXUCOS-UHFFFAOYSA-N 0 0 182.227 0.187 40 0 ACABRN CC(C)OCc1cc(N)n(C)n1 257916480 351854695 /nfs/dbraw/zinc/85/46/95/351854695.db2.gz MUQCKNMHCIDADI-UHFFFAOYSA-N 0 0 169.228 0.927 40 0 ACABRN CC(C)OCc1cc(N)nn1C 257909021 351854779 /nfs/dbraw/zinc/85/47/79/351854779.db2.gz LVGRABHOSZTCRN-UHFFFAOYSA-N 0 0 169.228 0.927 40 0 ACABRN CCn1nc(N)cc1CN(C)C 257944381 351855345 /nfs/dbraw/zinc/85/53/45/351855345.db2.gz RHSSQHYLVSUCLF-UHFFFAOYSA-N 0 0 168.244 0.547 40 0 ACABRN CNC(=O)c1cnn(C(C)C)c1N 257954384 351855941 /nfs/dbraw/zinc/85/59/41/351855941.db2.gz SQCQUMXNTRBURO-UHFFFAOYSA-N 0 0 182.227 0.406 40 0 ACABRN CC(C)NC(=O)c1cc(N)n(C)n1 257969409 351855996 /nfs/dbraw/zinc/85/59/96/351855996.db2.gz VLDSEXQABUFOKI-UHFFFAOYSA-N 0 0 182.227 0.141 40 0 ACABRN CCNC(=O)c1cnn(C(C)C)c1N 257952272 351856019 /nfs/dbraw/zinc/85/60/19/351856019.db2.gz SHXWISJEBCDWKM-UHFFFAOYSA-N 0 0 196.254 0.796 40 0 ACABRN CCNC(=O)c1cc(N)nn1CC 258040942 351858287 /nfs/dbraw/zinc/85/82/87/351858287.db2.gz DLZVTBYGXFAIEU-UHFFFAOYSA-N 0 0 182.227 0.235 40 0 ACABRN CCn1nc(N)cc1C(=O)N(C)C 258127840 351859583 /nfs/dbraw/zinc/85/95/83/351859583.db2.gz NHZOXSMGQGLSEM-UHFFFAOYSA-N 0 0 182.227 0.187 40 0 ACABRN COC(=O)[C@@H]1CCn2c(C)nnc2C1 259862979 351881268 /nfs/dbraw/zinc/88/12/68/351881268.db2.gz SPJBFMCXNCZLOS-SSDOTTSWSA-N 0 0 195.222 0.322 40 0 ACABRN O[C@H]1COCC1(F)F 259929455 351881886 /nfs/dbraw/zinc/88/18/86/351881886.db2.gz PVWAPSUNVVAGKE-VKHMYHEASA-N 0 0 124.086 0.013 40 0 ACABRN CCOC(=O)c1oc(N)nc1CC 260907878 351886835 /nfs/dbraw/zinc/88/68/35/351886835.db2.gz SESXIRNCDUVPPY-UHFFFAOYSA-N 0 0 184.195 0.996 40 0 ACABRN Cc1cnn(C)c1NN 306196464 351906504 /nfs/dbraw/zinc/90/65/04/351906504.db2.gz KIFIJSWFUHRZGD-UHFFFAOYSA-N 0 0 126.163 0.014 40 0 ACABRN CNC(=O)N[C@H]1CSC1(C)C 306464418 351934031 /nfs/dbraw/zinc/93/40/31/351934031.db2.gz MUVZGGVWPBXXTR-YFKPBYRVSA-N 0 0 174.269 0.809 40 0 ACABRN CNC(=O)N[C@@H]1CSC1(C)C 306464416 351934220 /nfs/dbraw/zinc/93/42/20/351934220.db2.gz MUVZGGVWPBXXTR-RXMQYKEDSA-N 0 0 174.269 0.809 40 0 ACABRN CC(=O)n1ccc(N)c1 306475922 351935200 /nfs/dbraw/zinc/93/52/00/351935200.db2.gz TUVUBCNKTMXRIM-UHFFFAOYSA-N 0 0 124.143 0.730 40 0 ACABRN OC[C@@H]1C[C@H](F)CN1c1ccccn1 334322295 352064075 /nfs/dbraw/zinc/06/40/75/352064075.db2.gz INAMXNXPNCUWJI-IUCAKERBSA-N 0 0 196.225 0.991 40 0 ACABRN OCCCN1CCC=C(F)C1 335624977 352106794 /nfs/dbraw/zinc/10/67/94/352106794.db2.gz XZUOXZQHCOBTEZ-UHFFFAOYSA-N 0 0 159.204 0.928 40 0 ACABRN Cn1nc(COC(F)F)cc1N 408715547 352157626 /nfs/dbraw/zinc/15/76/26/352157626.db2.gz BORZLZIQEPCRFP-UHFFFAOYSA-N 0 0 177.154 0.742 40 0 ACABRN COCc1ccn(CCF)n1 408715144 352157581 /nfs/dbraw/zinc/15/75/81/352157581.db2.gz BITGWHZGSKWLJN-UHFFFAOYSA-N 0 0 158.176 0.999 40 0 ACABRN Cc1cnn(Cc2cc(N)n(C)n2)c1 408715590 352157634 /nfs/dbraw/zinc/15/76/34/352157634.db2.gz BYDAOPWQBOAVQP-UHFFFAOYSA-N 0 0 191.238 0.556 40 0 ACABRN CCCn1nc(C)cc1NN 408715471 352157647 /nfs/dbraw/zinc/15/76/47/352157647.db2.gz QNAJMFFZMQKTSO-UHFFFAOYSA-N 0 0 154.217 0.887 40 0 ACABRN COC(=O)c1cn(C)nc1CN(C)C 408715512 352157694 /nfs/dbraw/zinc/15/76/94/352157694.db2.gz BKBZVQDCLXNWBA-UHFFFAOYSA-N 0 0 197.238 0.268 40 0 ACABRN CCn1nc(C)cc1NN 408715177 352157725 /nfs/dbraw/zinc/15/77/25/352157725.db2.gz XUOWCLBYUNVYID-UHFFFAOYSA-N 0 0 140.190 0.497 40 0 ACABRN COC(=O)c1cc(OC(C)=O)n(C)n1 408555101 352157802 /nfs/dbraw/zinc/15/78/02/352157802.db2.gz VOLKXSGPPUUYQR-UHFFFAOYSA-N 0 0 198.178 0.132 40 0 ACABRN CCCNC(=O)c1cc(N)n(CC)n1 408715371 352157896 /nfs/dbraw/zinc/15/78/96/352157896.db2.gz BBXODSRKAZSFJA-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN CCOCc1ccn(C)n1 408715200 352157937 /nfs/dbraw/zinc/15/79/37/352157937.db2.gz FNQSOUAMCCCVDU-UHFFFAOYSA-N 0 0 140.186 0.957 40 0 ACABRN Cn1nc(COCC(F)F)cc1N 408716813 352158359 /nfs/dbraw/zinc/15/83/59/352158359.db2.gz RFKZULIRYYWXCS-UHFFFAOYSA-N 0 0 191.181 0.784 40 0 ACABRN CCCNC(=O)c1cc(N)n(C)n1 408716585 352158469 /nfs/dbraw/zinc/15/84/69/352158469.db2.gz OMTRJVCHFMHAMI-UHFFFAOYSA-N 0 0 182.227 0.142 40 0 ACABRN Cc1nccn1Cc1cc(N)n(C)n1 408716507 352158473 /nfs/dbraw/zinc/15/84/73/352158473.db2.gz NTQAMPWZXZTLJJ-UHFFFAOYSA-N 0 0 191.238 0.556 40 0 ACABRN CC[C@H](C)NC(=O)c1cc(N)n(C)n1 408715979 352158509 /nfs/dbraw/zinc/15/85/09/352158509.db2.gz HKXAXXFTRKNVSW-LURJTMIESA-N 0 0 196.254 0.531 40 0 ACABRN CCOC(=O)c1cn(C)nc1CO 408716477 352158559 /nfs/dbraw/zinc/15/85/59/352158559.db2.gz NNHXGAYNYDCFAL-UHFFFAOYSA-N 0 0 184.195 0.089 40 0 ACABRN CC[C@@H](C)NC(=O)c1cc(N)n(C)n1 408715980 352158567 /nfs/dbraw/zinc/15/85/67/352158567.db2.gz HKXAXXFTRKNVSW-ZCFIWIBFSA-N 0 0 196.254 0.531 40 0 ACABRN Cn1nc(Cn2ccnc2)cc1N 408716325 352158570 /nfs/dbraw/zinc/15/85/70/352158570.db2.gz LNSKEFRFGBVJQY-UHFFFAOYSA-N 0 0 177.211 0.247 40 0 ACABRN Cn1nc(Cn2cccn2)cc1N 408716375 352158595 /nfs/dbraw/zinc/15/85/95/352158595.db2.gz MFBGPDKJBYUGQU-UHFFFAOYSA-N 0 0 177.211 0.247 40 0 ACABRN CCn1cc(C)nc1NN 408716655 352158633 /nfs/dbraw/zinc/15/86/33/352158633.db2.gz PGBJNAMUNXZCQR-UHFFFAOYSA-N 0 0 140.190 0.497 40 0 ACABRN CCOCc1ccnn1C 408716664 352158652 /nfs/dbraw/zinc/15/86/52/352158652.db2.gz PKXNMBBYAFGTBV-UHFFFAOYSA-N 0 0 140.186 0.957 40 0 ACABRN CCCOCc1cc(N)n(C)n1 408715899 352158669 /nfs/dbraw/zinc/15/86/69/352158669.db2.gz GMLLHGABRVFMBX-UHFFFAOYSA-N 0 0 169.228 0.929 40 0 ACABRN Cn1nc(C(=O)NC(C)(C)C)cc1N 408716057 352158686 /nfs/dbraw/zinc/15/86/86/352158686.db2.gz IKLBVGCGIBLIMK-UHFFFAOYSA-N 0 0 196.254 0.531 40 0 ACABRN O=C1CCN[C@H](c2ccc(O)cc2)N1 408737695 352158999 /nfs/dbraw/zinc/15/89/99/352158999.db2.gz NTMLJZVUSXHOHW-JTQLQIEISA-N 0 0 192.218 0.500 40 0 ACABRN CC1(C)N[C@@H](CCO)C(=O)CS1 408723852 352159029 /nfs/dbraw/zinc/15/90/29/352159029.db2.gz VIOQKOLDYOBJRQ-LURJTMIESA-N 0 0 189.280 0.379 40 0 ACABRN CC1(C)N[C@H](CCO)C(=O)CS1 408723853 352159056 /nfs/dbraw/zinc/15/90/56/352159056.db2.gz VIOQKOLDYOBJRQ-ZCFIWIBFSA-N 0 0 189.280 0.379 40 0 ACABRN NC(=O)C(=O)NCCC1=CCCCC1 408933847 352159135 /nfs/dbraw/zinc/15/91/35/352159135.db2.gz ALDHLRRWJFEALO-UHFFFAOYSA-N 0 0 196.250 0.478 40 0 ACABRN CC1(C)OCc2nonc2CO1 409021926 352159146 /nfs/dbraw/zinc/15/91/46/352159146.db2.gz ALWKKIVTHJVHOI-UHFFFAOYSA-N 0 0 170.168 0.853 40 0 ACABRN O=C1CCN[C@@H](c2ccc(O)cc2)N1 408737700 352159213 /nfs/dbraw/zinc/15/92/13/352159213.db2.gz NTMLJZVUSXHOHW-SNVBAGLBSA-N 0 0 192.218 0.500 40 0 ACABRN CC/C=C/CC(=O)NCCO 409369701 352160068 /nfs/dbraw/zinc/16/00/68/352160068.db2.gz FAXBIBKTGUDBRL-ONEGZZNKSA-N 0 0 157.213 0.451 40 0 ACABRN [NH3+][C@@H](C(=O)[O-])C1CC(F)(F)C1 409434269 352161967 /nfs/dbraw/zinc/16/19/67/352161967.db2.gz WBCIBLSVJVPMDK-SCSAIBSYSA-N 0 0 165.139 0.444 40 0 ACABRN [NH3+][C@H](C(=O)[O-])C1CC(F)(F)C1 409434268 352162027 /nfs/dbraw/zinc/16/20/27/352162027.db2.gz WBCIBLSVJVPMDK-BYPYZUCNSA-N 0 0 165.139 0.444 40 0 ACABRN CC1(C)C[C@@H]1NC(=O)NCC1COC1 528010620 352174291 /nfs/dbraw/zinc/17/42/91/352174291.db2.gz DQWMLHZYHYNLOW-QMMMGPOBSA-N 0 0 198.266 0.731 40 0 ACABRN NC(=S)[C@@H]1CCc2n[nH]cc2C1 575423545 352199659 /nfs/dbraw/zinc/19/96/59/352199659.db2.gz GGXFOQDOSPHEOP-RXMQYKEDSA-N 0 0 181.264 0.801 40 0 ACABRN NC(=O)[C@@H]1CCc2oncc2C1 575425591 352201062 /nfs/dbraw/zinc/20/10/62/352201062.db2.gz TYCQWPHVOABJDH-RXMQYKEDSA-N 0 0 166.180 0.265 40 0 ACABRN CCn1cc(-c2n[nH]cc2CO)cn1 575410961 352198342 /nfs/dbraw/zinc/19/83/42/352198342.db2.gz UIYIRLCSHXKTLZ-UHFFFAOYSA-N 0 0 192.222 0.785 40 0 ACABRN Cn1ncc2c1[C@@H](O)CCS2 575411035 352198269 /nfs/dbraw/zinc/19/82/69/352198269.db2.gz XMEULKNKXNKEEO-YFKPBYRVSA-N 0 0 170.237 0.949 40 0 ACABRN Cn1cc(-c2n[nH]cc2CO)cn1 575410855 352198364 /nfs/dbraw/zinc/19/83/64/352198364.db2.gz NMDFCYUWXZRUQE-UHFFFAOYSA-N 0 0 178.195 0.303 40 0 ACABRN Cn1ncc2c1[C@H](O)CCS2 575411033 352198404 /nfs/dbraw/zinc/19/84/04/352198404.db2.gz XMEULKNKXNKEEO-RXMQYKEDSA-N 0 0 170.237 0.949 40 0 ACABRN Cn1ncc2c1C[C@@H](C(N)=O)CCC2 575422871 352198795 /nfs/dbraw/zinc/19/87/95/352198795.db2.gz DBVDZFMYVUFNRB-ZETCQYMHSA-N 0 0 193.250 0.400 40 0 ACABRN Cn1ncc2c1C[C@H](CO)CC2 575422279 352198851 /nfs/dbraw/zinc/19/88/51/352198851.db2.gz AYRKLCHAHOISNK-SSDOTTSWSA-N 0 0 166.224 0.517 40 0 ACABRN Cn1ncc2c1C[C@H](C(N)=O)CCC2 575422866 352198898 /nfs/dbraw/zinc/19/88/98/352198898.db2.gz DBVDZFMYVUFNRB-SSDOTTSWSA-N 0 0 193.250 0.400 40 0 ACABRN CCn1ncc2c1C[C@H](C(N)=O)CC2 575422849 352198973 /nfs/dbraw/zinc/19/89/73/352198973.db2.gz CXWWIZUTKOEGSE-SSDOTTSWSA-N 0 0 193.250 0.493 40 0 ACABRN NC(=S)[C@@H]1CCc2c[nH]nc2C1 575422209 352198979 /nfs/dbraw/zinc/19/89/79/352198979.db2.gz AMFJSGSFHSONPJ-RXMQYKEDSA-N 0 0 181.264 0.801 40 0 ACABRN Cn1ncc2c1CC[C@@H](C(N)=S)C2 575422796 352198997 /nfs/dbraw/zinc/19/89/97/352198997.db2.gz CIYYSZBXFXKBTI-ZCFIWIBFSA-N 0 0 195.291 0.811 40 0 ACABRN CCn1ncc2c1C[C@@H](C(N)=O)CC2 575422851 352199057 /nfs/dbraw/zinc/19/90/57/352199057.db2.gz CXWWIZUTKOEGSE-ZETCQYMHSA-N 0 0 193.250 0.493 40 0 ACABRN NC(=S)[C@H]1CCc2c[nH]nc2C1 575422211 352199063 /nfs/dbraw/zinc/19/90/63/352199063.db2.gz AMFJSGSFHSONPJ-YFKPBYRVSA-N 0 0 181.264 0.801 40 0 ACABRN Cn1ncc2c1CC[C@H](C(N)=S)C2 575422781 352199165 /nfs/dbraw/zinc/19/91/65/352199165.db2.gz CIYYSZBXFXKBTI-LURJTMIESA-N 0 0 195.291 0.811 40 0 ACABRN Cn1ncc2c1C[C@@H](CO)CC2 575422284 352199196 /nfs/dbraw/zinc/19/91/96/352199196.db2.gz AYRKLCHAHOISNK-ZETCQYMHSA-N 0 0 166.224 0.517 40 0 ACABRN CC1(c2cc(=O)[nH][nH]2)COC1 575422943 352199202 /nfs/dbraw/zinc/19/92/02/352199202.db2.gz KLMMWFXQGNELAO-UHFFFAOYSA-N 0 0 154.169 0.403 40 0 ACABRN CCn1ncc2c1CC[C@H](C(N)=O)C2 575423560 352199480 /nfs/dbraw/zinc/19/94/80/352199480.db2.gz GKORKXJMPARGIH-ZETCQYMHSA-N 0 0 193.250 0.493 40 0 ACABRN NC(=S)[C@H]1CCc2n[nH]cc2C1 575423546 352199509 /nfs/dbraw/zinc/19/95/09/352199509.db2.gz GGXFOQDOSPHEOP-YFKPBYRVSA-N 0 0 181.264 0.801 40 0 ACABRN CCn1ncc2c1CC[C@@H](C(N)=O)C2 575423559 352199525 /nfs/dbraw/zinc/19/95/25/352199525.db2.gz GKORKXJMPARGIH-SSDOTTSWSA-N 0 0 193.250 0.493 40 0 ACABRN OC[C@H]1CCc2c[nH]nc2C1 575423618 352199675 /nfs/dbraw/zinc/19/96/75/352199675.db2.gz GZQDUAUOYNEGOA-LURJTMIESA-N 0 0 152.197 0.507 40 0 ACABRN OC[C@@H]1CCc2c[nH]nc2C1 575423619 352199822 /nfs/dbraw/zinc/19/98/22/352199822.db2.gz GZQDUAUOYNEGOA-ZCFIWIBFSA-N 0 0 152.197 0.507 40 0 ACABRN NC(=O)[C@@H]1CCCc2cnoc2C1 575423957 352200280 /nfs/dbraw/zinc/20/02/80/352200280.db2.gz HTGPKRFNDQVRKS-ZCFIWIBFSA-N 0 0 180.207 0.655 40 0 ACABRN COCC[C@H]1C[C@H](C)OC1=O 575424217 352200298 /nfs/dbraw/zinc/20/02/98/352200298.db2.gz XKKMRGBDVTTWES-BQBZGAKWSA-N 0 0 158.197 0.975 40 0 ACABRN COCC[C@@H]1C[C@H](C)OC1=O 575424226 352200315 /nfs/dbraw/zinc/20/03/15/352200315.db2.gz XKKMRGBDVTTWES-NKWVEPMBSA-N 0 0 158.197 0.975 40 0 ACABRN NC(=O)[C@H]1CCCc2cnoc2C1 575423956 352200321 /nfs/dbraw/zinc/20/03/21/352200321.db2.gz HTGPKRFNDQVRKS-LURJTMIESA-N 0 0 180.207 0.655 40 0 ACABRN COCC[C@@H]1C[C@@H](C)OC1=O 575424227 352200348 /nfs/dbraw/zinc/20/03/48/352200348.db2.gz XKKMRGBDVTTWES-RNFRBKRXSA-N 0 0 158.197 0.975 40 0 ACABRN COCC[C@H]1C[C@@H](C)OC1=O 575424230 352200357 /nfs/dbraw/zinc/20/03/57/352200357.db2.gz XKKMRGBDVTTWES-RQJHMYQMSA-N 0 0 158.197 0.975 40 0 ACABRN NC(=O)[C@@H]1CCc2cnoc2C1 575425609 352200836 /nfs/dbraw/zinc/20/08/36/352200836.db2.gz UMFRWXAORGZSJH-RXMQYKEDSA-N 0 0 166.180 0.265 40 0 ACABRN Cn1ncc2c1CC[C@H](C(N)=O)C2 575425860 352200871 /nfs/dbraw/zinc/20/08/71/352200871.db2.gz YSSOMBXZTDGPJX-LURJTMIESA-N 0 0 179.223 0.010 40 0 ACABRN Cn1ncc2c1C[C@H](CO)CCC2 575425627 352200887 /nfs/dbraw/zinc/20/08/87/352200887.db2.gz VCHHBDFIHDSXMJ-MRVPVSSYSA-N 0 0 180.251 0.907 40 0 ACABRN Cn1ncc2c1C[C@H](C(N)=S)CC2 575425617 352200898 /nfs/dbraw/zinc/20/08/98/352200898.db2.gz UTAYKGUIPBUFKS-ZCFIWIBFSA-N 0 0 195.291 0.811 40 0 ACABRN NC(=O)[C@@H]1CCCc2c[nH]nc2C1 575425855 352200908 /nfs/dbraw/zinc/20/09/08/352200908.db2.gz YKQGRHQQMSPRSY-ZCFIWIBFSA-N 0 0 179.223 0.390 40 0 ACABRN NC(=O)[C@H]1CCc2cnoc2C1 575425610 352201014 /nfs/dbraw/zinc/20/10/14/352201014.db2.gz UMFRWXAORGZSJH-YFKPBYRVSA-N 0 0 166.180 0.265 40 0 ACABRN Cn1ncc2c1CC[C@@H](C(N)=O)C2 575425861 352201039 /nfs/dbraw/zinc/20/10/39/352201039.db2.gz YSSOMBXZTDGPJX-ZCFIWIBFSA-N 0 0 179.223 0.010 40 0 ACABRN Cn1ncc2c1C[C@@H](CO)CCC2 575425628 352201060 /nfs/dbraw/zinc/20/10/60/352201060.db2.gz VCHHBDFIHDSXMJ-QMMMGPOBSA-N 0 0 180.251 0.907 40 0 ACABRN Cn1ncc2c1C[C@@H](C(N)=S)CC2 575425616 352201068 /nfs/dbraw/zinc/20/10/68/352201068.db2.gz UTAYKGUIPBUFKS-LURJTMIESA-N 0 0 195.291 0.811 40 0 ACABRN OC[C@@H]1CCCc2c[nH]nc2C1 575425801 352201069 /nfs/dbraw/zinc/20/10/69/352201069.db2.gz WYUKYHVOGKIUBI-SSDOTTSWSA-N 0 0 166.224 0.897 40 0 ACABRN NC(=O)[C@H]1CCc2oncc2C1 575425592 352201070 /nfs/dbraw/zinc/20/10/70/352201070.db2.gz TYCQWPHVOABJDH-YFKPBYRVSA-N 0 0 166.180 0.265 40 0 ACABRN NC(=O)[C@H]1CCCc2c[nH]nc2C1 575425854 352201071 /nfs/dbraw/zinc/20/10/71/352201071.db2.gz YKQGRHQQMSPRSY-LURJTMIESA-N 0 0 179.223 0.390 40 0 ACABRN OC[C@H]1CCCc2c[nH]nc2C1 575425802 352201074 /nfs/dbraw/zinc/20/10/74/352201074.db2.gz WYUKYHVOGKIUBI-ZETCQYMHSA-N 0 0 166.224 0.897 40 0 ACABRN CC1(C)COCC[C@@H]1O 575436271 352202497 /nfs/dbraw/zinc/20/24/97/352202497.db2.gz CQJFCJPBJHSCFI-LURJTMIESA-N 0 0 130.187 0.794 40 0 ACABRN CC1(C)COCC[C@H]1O 575436272 352202980 /nfs/dbraw/zinc/20/29/80/352202980.db2.gz CQJFCJPBJHSCFI-ZCFIWIBFSA-N 0 0 130.187 0.794 40 0 ACABRN OC[C@]12CCCN1CC(F)(F)C2 575440785 352204536 /nfs/dbraw/zinc/20/45/36/352204536.db2.gz DSFJGMRTAPNJLK-SSDOTTSWSA-N 0 0 177.194 0.852 40 0 ACABRN CCCc1noc(C(O)O)n1 575440662 352204901 /nfs/dbraw/zinc/20/49/01/352204901.db2.gz FVYYOGZJIRVJMR-UHFFFAOYSA-N 0 0 158.157 0.005 40 0 ACABRN OC[C@@]12CCCN1CC(F)(F)C2 575440786 352204908 /nfs/dbraw/zinc/20/49/08/352204908.db2.gz DSFJGMRTAPNJLK-ZETCQYMHSA-N 0 0 177.194 0.852 40 0 ACABRN FC1(F)CNCCC12COC2 575440801 352205534 /nfs/dbraw/zinc/20/55/34/352205534.db2.gz GOGKVJWWWFFVQF-UHFFFAOYSA-N 0 0 163.167 0.632 40 0 ACABRN Cc1nn2c(C)ccnc2c1N 575441528 352205150 /nfs/dbraw/zinc/20/51/50/352205150.db2.gz AFODCLPFHVZDSV-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 ACABRN OC1CCC2(CC1)COC2 575441186 352205162 /nfs/dbraw/zinc/20/51/62/352205162.db2.gz WIJRPNFURNURGK-UHFFFAOYSA-N 0 0 142.198 0.938 40 0 ACABRN CCOCc1nn(C)cc1C(=O)OC 575441487 352205175 /nfs/dbraw/zinc/20/51/75/352205175.db2.gz QMTXYNOZXYJEPU-UHFFFAOYSA-N 0 0 198.222 0.743 40 0 ACABRN Cc1ccn2nc(C)c(N)c2n1 575441536 352205199 /nfs/dbraw/zinc/20/51/99/352205199.db2.gz AHGHYFBAFKKNLH-UHFFFAOYSA-N 0 0 162.196 0.928 40 0 ACABRN Cc1nn(CC(C)(C)O)c(C)c1N 575440890 352205248 /nfs/dbraw/zinc/20/52/48/352205248.db2.gz URTPMRGXMWWTNJ-UHFFFAOYSA-N 0 0 183.255 0.853 40 0 ACABRN NC(=O)[C@H]1C[C@H](C(F)F)C1 575440880 352205404 /nfs/dbraw/zinc/20/54/04/352205404.db2.gz UCSFYADRJPRRDK-JPYJGEKTSA-N 0 0 149.140 0.763 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2CC[C@@H]2[NH2+]1 575440969 352205410 /nfs/dbraw/zinc/20/54/10/352205410.db2.gz BDLGSQLNAHOHEE-ZLUOBGJFSA-N 0 0 141.170 0.212 40 0 ACABRN [NH3+]C[C@]1(F)CC[C@@H](C(=O)[O-])CC1 575440875 352205493 /nfs/dbraw/zinc/20/54/93/352205493.db2.gz SNXPKLNRVHVBCE-WRXNHJIOSA-N 0 0 175.203 0.928 40 0 ACABRN COC(=O)[C@@H]1C[C@H]2C[C@H]2[C@H]1O 575440866 352205563 /nfs/dbraw/zinc/20/55/63/352205563.db2.gz RRBGFILEUOVWGJ-DBRKOABJSA-N 0 0 156.181 0.176 40 0 ACABRN OCc1cc(F)n[nH]1 575441089 352205587 /nfs/dbraw/zinc/20/55/87/352205587.db2.gz WBJODPSVZUTQCI-UHFFFAOYSA-N 0 0 116.095 0.041 40 0 ACABRN Cc1ccn2nc(C)c(CO)c2n1 575441633 352205592 /nfs/dbraw/zinc/20/55/92/352205592.db2.gz OAUBIXICOCPSFV-UHFFFAOYSA-N 0 0 177.207 0.838 40 0 ACABRN Cc1nn2c(C)ccnc2c1CO 575441578 352205626 /nfs/dbraw/zinc/20/56/26/352205626.db2.gz DUWGEQNDWLNFRK-UHFFFAOYSA-N 0 0 177.207 0.838 40 0 ACABRN COCc1nn(C)cc1C(=O)OC 575441618 352205629 /nfs/dbraw/zinc/20/56/29/352205629.db2.gz ZYNNSBPCIZBSEH-UHFFFAOYSA-N 0 0 184.195 0.353 40 0 ACABRN CCOC(=O)C1=CNCCS1 575447525 352206689 /nfs/dbraw/zinc/20/66/89/352206689.db2.gz SXVXWXLLLRKSTK-LURJTMIESA-N 0 0 173.237 0.736 40 0 ACABRN COc1cc(N)c(CO)c(OC)c1 575442070 352206149 /nfs/dbraw/zinc/20/61/49/352206149.db2.gz GTQUOILIGUXIRC-UHFFFAOYSA-N 0 0 183.207 0.778 40 0 ACABRN O[C@@H]1CC[C@@H]1F 575447719 352206691 /nfs/dbraw/zinc/20/66/91/352206691.db2.gz NRJPDTSRPYWKAA-IUYQGCFVSA-N 0 0 90.097 0.479 40 0 ACABRN O[C@H]1CCC1(F)F 575447658 352206724 /nfs/dbraw/zinc/20/67/24/352206724.db2.gz DJFLRJGNAIMTFV-VKHMYHEASA-N 0 0 108.087 0.776 40 0 ACABRN O[C@H]1CC[C@H]1F 575447717 352206741 /nfs/dbraw/zinc/20/67/41/352206741.db2.gz NRJPDTSRPYWKAA-DMTCNVIQSA-N 0 0 90.097 0.479 40 0 ACABRN O[C@@H]1CC[C@H]1F 575447720 352206806 /nfs/dbraw/zinc/20/68/06/352206806.db2.gz NRJPDTSRPYWKAA-QWWZWVQMSA-N 0 0 90.097 0.479 40 0 ACABRN CCOC(=O)C1=CNCCS1 575447526 352206814 /nfs/dbraw/zinc/20/68/14/352206814.db2.gz SXVXWXLLLRKSTK-ZCFIWIBFSA-N 0 0 173.237 0.736 40 0 ACABRN O[C@H]1CC[C@@H]1F 575447718 352206832 /nfs/dbraw/zinc/20/68/32/352206832.db2.gz NRJPDTSRPYWKAA-IMJSIDKUSA-N 0 0 90.097 0.479 40 0 ACABRN O[C@@H]1CCC1(F)F 575447656 352206909 /nfs/dbraw/zinc/20/69/09/352206909.db2.gz DJFLRJGNAIMTFV-GSVOUGTGSA-N 0 0 108.087 0.776 40 0 ACABRN NS(=O)(=O)N1CCC2(CC1)CC2 575590633 352828777 /nfs/dbraw/zinc/82/87/77/352828777.db2.gz ZNUZRKZQZGSMMV-UHFFFAOYSA-N 0 0 190.268 0.066 40 0 ACABRN c1nc(CN2CCCC2)no1 575604396 352866746 /nfs/dbraw/zinc/86/67/46/352866746.db2.gz ZZXIUXDQXGYVQN-UHFFFAOYSA-N 0 0 153.185 0.665 40 0 ACABRN COc1ccnc(N2CC(CF)C2)n1 575606846 352867185 /nfs/dbraw/zinc/86/71/85/352867185.db2.gz UNKIADVPGFOTHM-UHFFFAOYSA-N 0 0 197.213 0.891 40 0 ACABRN CCS(=O)(=O)N1CC[C@@H](CF)C1 575616452 352867462 /nfs/dbraw/zinc/86/74/62/352867462.db2.gz PZKYTYWOJBEIMG-ZETCQYMHSA-N 0 0 195.259 0.628 40 0 ACABRN C[N@@H+]1CCCN(c2nncs2)CC1 575607512 352867566 /nfs/dbraw/zinc/86/75/66/352867566.db2.gz PMRZHSPRKHWNTJ-UHFFFAOYSA-N 0 0 198.295 0.680 40 0 ACABRN Cc1ncnc(N2CCOCC2)c1C 575607170 352867603 /nfs/dbraw/zinc/86/76/03/352867603.db2.gz VSNLDHDJKGRKGY-UHFFFAOYSA-N 0 0 193.250 0.930 40 0 ACABRN CCS(=O)(=O)N1CC[C@H](CF)C1 575616449 352867684 /nfs/dbraw/zinc/86/76/84/352867684.db2.gz PZKYTYWOJBEIMG-SSDOTTSWSA-N 0 0 195.259 0.628 40 0 ACABRN Nc1ncc(C(F)F)c(N)n1 575628853 352868342 /nfs/dbraw/zinc/86/83/42/352868342.db2.gz DKLLFQCVAXKJBL-UHFFFAOYSA-N 0 0 160.127 0.239 40 0 ACABRN O=C([O-])[C@H]1CC2(CC[NH2+]1)CC2 575631051 352868920 /nfs/dbraw/zinc/86/89/20/352868920.db2.gz NBUCCWJVPXAUHG-ZCFIWIBFSA-N 0 0 155.197 0.603 40 0 ACABRN O=C([O-])[C@@H]1CC2(CC[NH2+]1)CC2 575631050 352868966 /nfs/dbraw/zinc/86/89/66/352868966.db2.gz NBUCCWJVPXAUHG-LURJTMIESA-N 0 0 155.197 0.603 40 0 ACABRN COC(=O)c1cc(N)c(N)c(F)c1 575638074 352869523 /nfs/dbraw/zinc/86/95/23/352869523.db2.gz NXBOQHWWLAMOND-UHFFFAOYSA-N 0 0 184.170 0.777 40 0 ACABRN CCNC(=O)N1CC[C@H](C(C)=O)C1 585148603 352911889 /nfs/dbraw/zinc/91/18/89/352911889.db2.gz BYDDHOSMGRMASZ-QMMMGPOBSA-N 0 0 184.239 0.627 40 0 ACABRN CCNC(=O)N1CC[C@@H](C(C)=O)C1 585148602 352911913 /nfs/dbraw/zinc/91/19/13/352911913.db2.gz BYDDHOSMGRMASZ-MRVPVSSYSA-N 0 0 184.239 0.627 40 0 ACABRN Cn1nccc1[C@H]1C[C@H]1C(N)=O 585148631 352911916 /nfs/dbraw/zinc/91/19/16/352911916.db2.gz WNYSJRZMTYUVLS-NTSWFWBYSA-N 0 0 165.196 0.009 40 0 ACABRN Cn1nccc1[C@@H]1C[C@H]1C(N)=O 585148632 352911926 /nfs/dbraw/zinc/91/19/26/352911926.db2.gz WNYSJRZMTYUVLS-PHDIDXHHSA-N 0 0 165.196 0.009 40 0 ACABRN C[C@@H]1NCc2c(N)ncnc21 1698240 371615417 /nfs/dbraw/zinc/61/54/17/371615417.db2.gz PTVQCMGWHUOTOQ-BYPYZUCNSA-N 0 0 150.185 0.223 40 0 ACABRN C[C@@H]1CN(C(N)=O)C[C@@H](C)S1 1698419 371615485 /nfs/dbraw/zinc/61/54/85/371615485.db2.gz XHYWYTPNTHEWKQ-PHDIDXHHSA-N 0 0 174.269 0.891 40 0 ACABRN O=c1[nH]c2c(c(=O)[nH]1)CCCCCC2 1697291 371615508 /nfs/dbraw/zinc/61/55/08/371615508.db2.gz SNASLQQEVFUVQC-UHFFFAOYSA-N 0 0 194.234 0.722 40 0 ACABRN ON1CCCC1 1697302 371615561 /nfs/dbraw/zinc/61/55/61/371615561.db2.gz CWLUFVAFWWNXJZ-UHFFFAOYSA-N 0 0 87.122 0.471 40 0 ACABRN [O-][n+]1onc2ccc3nsnc3c21 3043924 371616983 /nfs/dbraw/zinc/61/69/83/371616983.db2.gz FPWHPWZOAQQNSP-UHFFFAOYSA-N 0 0 194.175 0.466 40 0 ACABRN OCC(Cl)(Cl)CO 3070150 371617063 /nfs/dbraw/zinc/61/70/63/371617063.db2.gz HZPOYPOOMDADPY-UHFFFAOYSA-N 0 0 144.985 0.145 40 0 ACABRN OC[C@H]1CCCCC12OCCO2 6021914 371620820 /nfs/dbraw/zinc/62/08/20/371620820.db2.gz PEAQWZZFHDUADY-MRVPVSSYSA-N 0 0 172.224 0.912 40 0 ACABRN C[C@H](O)OC(F)(F)F 16159295 371622100 /nfs/dbraw/zinc/62/21/00/371622100.db2.gz SAJLUSFPPABEGS-UWTATZPHSA-N 0 0 130.065 0.861 40 0 ACABRN Cc1nc2c[nH]nc2c(=O)[nH]1 16125028 371622339 /nfs/dbraw/zinc/62/23/39/371622339.db2.gz KJGPQVNCQAEOSM-UHFFFAOYSA-N 0 0 150.141 0.367 40 0 ACABRN C=CC(=O)N(C(C)=O)C(C)=O 16125050 371622362 /nfs/dbraw/zinc/62/23/62/371622362.db2.gz LOYFXJIIIRXOSE-UHFFFAOYSA-N 0 0 155.153 0.094 40 0 ACABRN COC(=O)[C@H](C)Sc1nc[nH]n1 16322474 371622468 /nfs/dbraw/zinc/62/24/68/371622468.db2.gz CRGLLAKAXVWCMX-BYPYZUCNSA-N 0 0 187.224 0.458 40 0 ACABRN COC(=O)[C@@H](C)Sc1nc[nH]n1 16322473 371622485 /nfs/dbraw/zinc/62/24/85/371622485.db2.gz CRGLLAKAXVWCMX-SCSAIBSYSA-N 0 0 187.224 0.458 40 0 ACABRN O=C1CCCCS(=O)(=O)C1 16125038 371622532 /nfs/dbraw/zinc/62/25/32/371622532.db2.gz YZZMNMCXPNZNIU-UHFFFAOYSA-N 0 0 162.210 0.154 40 0 ACABRN CN(C)C(N(C)C)C(F)(F)F 19320997 371625475 /nfs/dbraw/zinc/62/54/75/371625475.db2.gz YHYYBBPQARKMBL-UHFFFAOYSA-N 0 0 170.178 0.998 40 0 ACABRN CN1CCCN(C)C1(F)F 19321018 371625557 /nfs/dbraw/zinc/62/55/57/371625557.db2.gz DDPCCLZKQGMFFP-UHFFFAOYSA-N 0 0 150.172 0.804 40 0 ACABRN CN(C)C(F)(F)N(C)C 19321044 371625721 /nfs/dbraw/zinc/62/57/21/371625721.db2.gz BECUVKGRMKHUON-UHFFFAOYSA-N 0 0 138.161 0.660 40 0 ACABRN Oc1ccc2nnc3ccnn3c2c1 32222838 371631114 /nfs/dbraw/zinc/63/11/14/371631114.db2.gz KVFXLYYEDRTNLK-UHFFFAOYSA-N 0 0 186.174 0.983 40 0 ACABRN O=c1ccnc2ccc(Cl)nn12 32302354 371631865 /nfs/dbraw/zinc/63/18/65/371631865.db2.gz MPKXVJMKKYHTIP-UHFFFAOYSA-N 0 0 181.582 0.743 40 0 ACABRN CC(=O)Nc1nc(C)n(C(C)=O)n1 59488838 371636832 /nfs/dbraw/zinc/63/68/32/371636832.db2.gz BFNRKOZTQADFJK-UHFFFAOYSA-N 0 0 182.183 0.205 40 0 ACABRN Cc1ccc(CNC(=O)C(N)=O)cc1 59503424 371637277 /nfs/dbraw/zinc/63/72/77/371637277.db2.gz KPMYRGBETYOBHN-UHFFFAOYSA-N 0 0 192.218 0.097 40 0 ACABRN O=Cc1cc2c(o1)CCNC2=O 217471974 371711403 /nfs/dbraw/zinc/71/14/03/371711403.db2.gz UQIYWFXPZGSBJL-UHFFFAOYSA-N 0 0 165.148 0.378 40 0 ACABRN OC[C@@H]1CCO[C@H]1C(F)(F)F 217609373 371711448 /nfs/dbraw/zinc/71/14/48/371711448.db2.gz WWOIRWKNGJBNCS-CRCLSJGQSA-N 0 0 170.130 0.946 40 0 ACABRN CC[C@@H](C)[C@@H](NC(C)=O)C(=O)OC 59585265 371638983 /nfs/dbraw/zinc/63/89/83/371638983.db2.gz JPQWQTHLAKUOOA-HTRCEHHLSA-N 0 0 187.239 0.710 40 0 ACABRN CCOCCCNC(C)=O 59916488 371638995 /nfs/dbraw/zinc/63/89/95/371638995.db2.gz CGCYTLYRXLCRDY-UHFFFAOYSA-N 0 0 145.202 0.549 40 0 ACABRN O=Cc1cnc2nccn2c1 75629395 371648211 /nfs/dbraw/zinc/64/82/11/371648211.db2.gz QIQSNPVWNYKNFW-UHFFFAOYSA-N 0 0 147.137 0.542 40 0 ACABRN OC[C@@]1(O)CCOc2cccnc21 75629400 371648662 /nfs/dbraw/zinc/64/86/62/371648662.db2.gz GUDCDFDMUCDACA-VIFPVBQESA-N 0 0 181.191 0.044 40 0 ACABRN OCCc1cn2cccnc2n1 75761027 371649043 /nfs/dbraw/zinc/64/90/43/371649043.db2.gz XURIMTZPPOXJBJ-UHFFFAOYSA-N 0 0 163.180 0.264 40 0 ACABRN OCCCc1cn2cccnc2n1 75761028 371649109 /nfs/dbraw/zinc/64/91/09/371649109.db2.gz PPHSYVVKIYXHDR-UHFFFAOYSA-N 0 0 177.207 0.654 40 0 ACABRN O=Cc1c(F)ncnc1F 75629728 371649186 /nfs/dbraw/zinc/64/91/86/371649186.db2.gz XRJBAEDYOKHTEO-UHFFFAOYSA-N 0 0 144.080 0.567 40 0 ACABRN C[C@@H]1CC[C@@]1(C[NH3+])C(=O)[O-] 85630380 371651306 /nfs/dbraw/zinc/65/13/06/371651306.db2.gz BVWWIXJRVLPJEU-VDTYLAMSSA-N 0 0 143.186 0.446 40 0 in-vitro ACABRN C[C@@H]1CC[C@]1(C[NH3+])C(=O)[O-] 85630384 371652153 /nfs/dbraw/zinc/65/21/53/371652153.db2.gz BVWWIXJRVLPJEU-IYSWYEEDSA-N 0 0 143.186 0.446 40 0 in-vitro ACABRN O=S(=O)(NC1CC1)c1ccccn1 91352889 371655403 /nfs/dbraw/zinc/65/54/03/371655403.db2.gz MOYXEULDNASXDQ-UHFFFAOYSA-N 0 0 198.247 0.522 40 0 ACABRN Cc1c2[nH]cc(O)cc-2c(=O)n1C 91305556 371655983 /nfs/dbraw/zinc/65/59/83/371655983.db2.gz XRCSACKTFYXDGY-RXMQYKEDSA-N 0 0 178.191 0.934 40 0 ACABRN O[C@@H]1OCC[C@@H]1F 98175092 371658050 /nfs/dbraw/zinc/65/80/50/371658050.db2.gz OWECLWPCZDIVDL-IUYQGCFVSA-N 0 0 106.096 0.063 40 0 ACABRN O[C@H]1OCC[C@H]1F 98175089 371658191 /nfs/dbraw/zinc/65/81/91/371658191.db2.gz OWECLWPCZDIVDL-DMTCNVIQSA-N 0 0 106.096 0.063 40 0 ACABRN O[C@H]1OCC[C@@H]1F 98175091 371658219 /nfs/dbraw/zinc/65/82/19/371658219.db2.gz OWECLWPCZDIVDL-IMJSIDKUSA-N 0 0 106.096 0.063 40 0 ACABRN O[C@@H]1OCC[C@H]1F 98175090 371658275 /nfs/dbraw/zinc/65/82/75/371658275.db2.gz OWECLWPCZDIVDL-QWWZWVQMSA-N 0 0 106.096 0.063 40 0 ACABRN O=Cc1ccnc(CO)c1 98175211 371658390 /nfs/dbraw/zinc/65/83/90/371658390.db2.gz AROPODFXRVGCPP-UHFFFAOYSA-N 0 0 137.138 0.386 40 0 ACABRN C[Si](C)(CO)CCCO 195760913 371690286 /nfs/dbraw/zinc/69/02/86/371690286.db2.gz IPGKTUOFMCMZJR-UHFFFAOYSA-N 0 0 148.278 0.609 40 0 ACABRN CC(=O)[C@@H]1C[C@H](F)CN1C 200357948 371700813 /nfs/dbraw/zinc/70/08/13/371700813.db2.gz UUEPTSRPKLYKNS-BQBZGAKWSA-N 0 0 145.177 0.618 40 0 ACABRN CC(=O)[C@@H]1C[C@@H](F)CN1C 200358014 371700932 /nfs/dbraw/zinc/70/09/32/371700932.db2.gz UUEPTSRPKLYKNS-RQJHMYQMSA-N 0 0 145.177 0.618 40 0 ACABRN CC(=O)[C@H]1C[C@H](F)CN1C 200357976 371701048 /nfs/dbraw/zinc/70/10/48/371701048.db2.gz UUEPTSRPKLYKNS-NKWVEPMBSA-N 0 0 145.177 0.618 40 0 ACABRN CC(=O)[C@H]1C[C@@H](F)CN1C 200358047 371701065 /nfs/dbraw/zinc/70/10/65/371701065.db2.gz UUEPTSRPKLYKNS-RNFRBKRXSA-N 0 0 145.177 0.618 40 0 ACABRN CCOC(=O)C1=C[C@@H](C(F)F)NN1 217740833 371712209 /nfs/dbraw/zinc/71/22/09/371712209.db2.gz DTWLXDXYNHNZOA-BYPYZUCNSA-N 0 0 192.165 0.533 40 0 ACABRN CC(C)[C@H]1CC[C@@]1([NH3+])C(=O)[O-] 205025874 371705707 /nfs/dbraw/zinc/70/57/07/371705707.db2.gz HNRQBBKTHMRMKN-SVRRBLITSA-N 0 0 157.213 0.835 40 0 ACABRN Nc1ccnc(F)c1F 211662566 371708366 /nfs/dbraw/zinc/70/83/66/371708366.db2.gz WZGSMHGLWKHDCS-UHFFFAOYSA-N 0 0 130.097 0.942 40 0 ACABRN CCOC(=O)[C@@H]1C[C@@H]1/C=C\C(N)=O 211666759 371708449 /nfs/dbraw/zinc/70/84/49/371708449.db2.gz KXZHLPQPPVLJPN-QUVJZYQGSA-N 0 0 183.207 0.227 40 0 ACABRN CC(C)(O)c1cccc2cnnn12 212704014 371709119 /nfs/dbraw/zinc/70/91/19/371709119.db2.gz XYACTXADYQYVEV-UHFFFAOYSA-N 0 0 177.207 0.957 40 0 ACABRN OC[C@H]1CCO[C@H]1C(F)(F)F 217609450 371711276 /nfs/dbraw/zinc/71/12/76/371711276.db2.gz WWOIRWKNGJBNCS-RFZPGFLSSA-N 0 0 170.130 0.946 40 0 ACABRN CC1=C(C=O)NN[C@@H]1C(F)F 217741182 371712134 /nfs/dbraw/zinc/71/21/34/371712134.db2.gz LTMDNMPQUXZAJN-UCORVYFPSA-N 0 0 162.139 0.414 40 0 ACABRN CCS(=O)(=O)[C@H]1CCCC(=O)N1 217754187 371712154 /nfs/dbraw/zinc/71/21/54/371712154.db2.gz IHWQVXCQMNWHHE-ZETCQYMHSA-N 0 0 191.252 0.047 40 0 ACABRN CC1=C(C=O)NN[C@H]1C(F)F 217741024 371712216 /nfs/dbraw/zinc/71/22/16/371712216.db2.gz LTMDNMPQUXZAJN-WVZVXSGGSA-N 0 0 162.139 0.414 40 0 ACABRN CCS(=O)(=O)[C@@H]1CCCC(=O)N1 217754104 371712293 /nfs/dbraw/zinc/71/22/93/371712293.db2.gz IHWQVXCQMNWHHE-SSDOTTSWSA-N 0 0 191.252 0.047 40 0 ACABRN CC(=O)C1=C[C@H](C(F)F)NN1 217740540 371712303 /nfs/dbraw/zinc/71/23/03/371712303.db2.gz IVICNUWPUKTLAK-RXMQYKEDSA-N 0 0 162.139 0.558 40 0 ACABRN CC1=C(C=O)NN[C@@H]1C(F)F 217741272 371712420 /nfs/dbraw/zinc/71/24/20/371712420.db2.gz LTMDNMPQUXZAJN-WUJLRWPWSA-N 0 0 162.139 0.414 40 0 ACABRN OCCn1cc(NC2=NCCC2)cn1 217803253 371712427 /nfs/dbraw/zinc/71/24/27/371712427.db2.gz QOGAUWIKVXDOOT-UHFFFAOYSA-N 0 0 194.238 0.480 40 0 ACABRN CC(=O)C1=C[C@@H](C(F)F)NN1 217740456 371712456 /nfs/dbraw/zinc/71/24/56/371712456.db2.gz IVICNUWPUKTLAK-YFKPBYRVSA-N 0 0 162.139 0.558 40 0 ACABRN OCc1cc(C(F)F)n[nH]1 217738339 371712488 /nfs/dbraw/zinc/71/24/88/371712488.db2.gz VEJAENTZNHCFMN-UHFFFAOYSA-N 0 0 148.112 0.840 40 0 ACABRN O=Cc1c(N2CCCC2)nc[nH]c1=O 223442000 371717625 /nfs/dbraw/zinc/71/76/25/371717625.db2.gz OTNURVUBHBGEEL-UHFFFAOYSA-N 0 0 193.206 0.183 40 0 ACABRN Cn1ccc(-c2nnc(N)s2)n1 231907452 371723967 /nfs/dbraw/zinc/72/39/67/371723967.db2.gz FOBWSOVWUJQCLG-UHFFFAOYSA-N 0 0 181.224 0.521 40 0 ACABRN CCn1nc(C)c(C(=O)OC)c1C=O 238856128 371731355 /nfs/dbraw/zinc/73/13/55/371731355.db2.gz UWZADWBYZASRRJ-UHFFFAOYSA-N 0 0 196.206 0.811 40 0 ACABRN CCn1nc([C@@H](O)CCO)cc1C 242750705 371732632 /nfs/dbraw/zinc/73/26/32/371732632.db2.gz ZWPURMVNMLRCBR-VIFPVBQESA-N 0 0 184.239 0.627 40 0 ACABRN CCn1nc([C@H](O)CCO)cc1C 242750704 371732749 /nfs/dbraw/zinc/73/27/49/371732749.db2.gz ZWPURMVNMLRCBR-SECBINFHSA-N 0 0 184.239 0.627 40 0 ACABRN c1cc2nncn2nc1NCC1CC1 244975026 371732837 /nfs/dbraw/zinc/73/28/37/371732837.db2.gz HYOJVDGNJGSREE-UHFFFAOYSA-N 0 0 189.222 0.946 40 0 ACABRN CCc1nnc(-n2cnnn2)s1 257173225 371740312 /nfs/dbraw/zinc/74/03/12/371740312.db2.gz HBVNYFACBHBGIM-UHFFFAOYSA-N 0 0 182.212 0.076 40 0 ACABRN [NH3+][C@H]1CCC12CC(C(=O)[O-])C2 263620080 371742095 /nfs/dbraw/zinc/74/20/95/371742095.db2.gz VFTLHGLPBTVOLI-PIJYJLRNSA-N 0 0 155.197 0.589 40 0 ACABRN Cc1nc2n(n1)CC(=O)N[C@H]2C 328578384 371795908 /nfs/dbraw/zinc/79/59/08/371795908.db2.gz JVHSTEANIQIQDW-BYPYZUCNSA-N 0 0 166.184 0.618 40 0 ACABRN Cc1ccccc1C(=O)N1CC(O)C1 62808532 375311882 /nfs/dbraw/zinc/31/18/82/375311882.db2.gz SLUNWJVMQSOKND-UHFFFAOYSA-N 0 0 191.230 0.812 40 0 ACABRN CC(C)C(=O)OCCOCCO 1696950 375284609 /nfs/dbraw/zinc/28/46/09/375284609.db2.gz IVUAQTKKOWDNQO-UHFFFAOYSA-N 0 0 176.212 0.195 40 0 ACABRN Cc1cnncc1C=O 20443784 375291021 /nfs/dbraw/zinc/29/10/21/375291021.db2.gz INYRLQBIQINQSC-UHFFFAOYSA-N 0 0 122.127 0.598 40 0 ACABRN O[C@@H]1COC[C@@H]1Nc1ccccc1F 37880167 375296637 /nfs/dbraw/zinc/29/66/37/375296637.db2.gz CVNOFSHQUSGUCO-VHSXEESVSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@H]1COC[C@H]1Nc1ccccc1F 37880164 375296691 /nfs/dbraw/zinc/29/66/91/375296691.db2.gz CVNOFSHQUSGUCO-ZJUUUORDSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@@H]1COC[C@H]1Nc1ccccc1F 37880166 375296858 /nfs/dbraw/zinc/29/68/58/375296858.db2.gz CVNOFSHQUSGUCO-NXEZZACHSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@H]1COC[C@@H]1Nc1ccccc1F 37880165 375296902 /nfs/dbraw/zinc/29/69/02/375296902.db2.gz CVNOFSHQUSGUCO-UWVGGRQHSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@@H]1COC[C@@H]1Nc1cccc(F)c1 37878749 375296925 /nfs/dbraw/zinc/29/69/25/375296925.db2.gz IHVBLEKVRFRKKG-VHSXEESVSA-N 0 0 197.209 0.997 40 0 ACABRN O[C@H]1COC[C@@H]1Nc1cccc(F)c1 37878747 375296977 /nfs/dbraw/zinc/29/69/77/375296977.db2.gz IHVBLEKVRFRKKG-UWVGGRQHSA-N 0 0 197.209 0.997 40 0 ACABRN OCCc1cc(C(F)(F)F)n[nH]1 39074649 375297624 /nfs/dbraw/zinc/29/76/24/375297624.db2.gz GCMDQCJNUMKDLW-UHFFFAOYSA-N 0 0 180.129 0.963 40 0 ACABRN O[C@@H]1CCC[N@H+](CCn2cccn2)C1 49572740 375300068 /nfs/dbraw/zinc/30/00/68/375300068.db2.gz RHRYLZARNVZMTK-SNVBAGLBSA-N 0 0 195.266 0.340 40 0 ACABRN NC(=O)CN1Cc2ccccc2C1 50911950 375300995 /nfs/dbraw/zinc/30/09/95/375300995.db2.gz JNNXCNOUTSWDFM-UHFFFAOYSA-N 0 0 176.219 0.488 40 0 ACABRN CN(C)Cl 59154681 375305693 /nfs/dbraw/zinc/30/56/93/375305693.db2.gz MAGVJLLHDZWQFM-UHFFFAOYSA-N 0 0 79.530 0.702 40 0 ACABRN NC(=O)C(=O)Nc1cccc(Cl)c1 59515443 375306425 /nfs/dbraw/zinc/30/64/25/375306425.db2.gz YKGSBQMAQMMDHZ-UHFFFAOYSA-N 0 0 198.609 0.764 40 0 ACABRN Cc1cc(C)cc(NC(=O)C(N)=O)c1 59483876 375306487 /nfs/dbraw/zinc/30/64/87/375306487.db2.gz SDPLIOLZLDOBOB-UHFFFAOYSA-N 0 0 192.218 0.727 40 0 ACABRN Cc1cccc(N2CC[C@H](O)C2)n1 61707368 375307179 /nfs/dbraw/zinc/30/71/79/375307179.db2.gz ZOOCBEPIAVAURS-VIFPVBQESA-N 0 0 178.235 0.961 40 0 ACABRN O=C(c1cscn1)N1CCOCC1 62658119 375311557 /nfs/dbraw/zinc/31/15/57/375311557.db2.gz IAAUZISKBRDOQX-UHFFFAOYSA-N 0 0 198.247 0.616 40 0 ACABRN Cc1cc(C(=O)N2CC(O)C2)c(C)o1 62808401 375311605 /nfs/dbraw/zinc/31/16/05/375311605.db2.gz QWYYWMYIYNWCKE-UHFFFAOYSA-N 0 0 195.218 0.713 40 0 ACABRN Cc1ccc(C(=O)N2CC(O)C2)s1 62808632 375311901 /nfs/dbraw/zinc/31/19/01/375311901.db2.gz HHCJJWBEYWWEJS-UHFFFAOYSA-N 0 0 197.259 0.873 40 0 ACABRN O=C(c1cccc(F)c1)N1CC(O)C1 62808537 375311939 /nfs/dbraw/zinc/31/19/39/375311939.db2.gz DVHUPRZENLGRHM-UHFFFAOYSA-N 0 0 195.193 0.642 40 0 ACABRN OCc1ncncc1Br 64033656 375315512 /nfs/dbraw/zinc/31/55/12/375315512.db2.gz UTNGUJARERCBBD-UHFFFAOYSA-N 0 0 189.012 0.731 40 0 ACABRN NC(=O)[C@@H]1COc2ccccc21 69906697 375318155 /nfs/dbraw/zinc/31/81/55/375318155.db2.gz CKYWDOSSIFZKTE-SSDOTTSWSA-N 0 0 163.176 0.648 40 0 ACABRN COCC(=O)N1C[C@H](C)O[C@H](C)C1 70222892 375323234 /nfs/dbraw/zinc/32/32/34/375323234.db2.gz ZBXQSQXCPYTIRB-OCAPTIKFSA-N 0 0 187.239 0.269 40 0 ACABRN COCC(=O)N1C[C@H](C)O[C@@H](C)C1 70222895 375323581 /nfs/dbraw/zinc/32/35/81/375323581.db2.gz ZBXQSQXCPYTIRB-YUMQZZPRSA-N 0 0 187.239 0.269 40 0 ACABRN COCC(=O)N1C[C@@H](C)O[C@H](C)C1 70222896 375323971 /nfs/dbraw/zinc/32/39/71/375323971.db2.gz ZBXQSQXCPYTIRB-HTQZYQBOSA-N 0 0 187.239 0.269 40 0 ACABRN O=S(=O)(NC1CC1)N1CCCC1 70225513 375324973 /nfs/dbraw/zinc/32/49/73/375324973.db2.gz UMEVTQOSLIUPTO-UHFFFAOYSA-N 0 0 190.268 0.079 40 0 ACABRN COc1ccc(C(=O)NC2CC2)cn1 70225184 375325146 /nfs/dbraw/zinc/32/51/46/375325146.db2.gz SUATZMZHJVVNEG-UHFFFAOYSA-N 0 0 192.218 0.982 40 0 ACABRN O=C(NC1CC1)[C@@H]1CCOC1 70232499 375331879 /nfs/dbraw/zinc/33/18/79/375331879.db2.gz PSQRIRIHKGMYSW-ZCFIWIBFSA-N 0 0 155.197 0.302 40 0 ACABRN C[C@H](NN)c1cnccn1 70465647 375332976 /nfs/dbraw/zinc/33/29/76/375332976.db2.gz CQCDGBKWUKAHOX-YFKPBYRVSA-N 0 0 138.174 0.001 40 0 ACABRN C[C@@H](NN)c1cnccn1 70465648 375332889 /nfs/dbraw/zinc/33/28/89/375332889.db2.gz CQCDGBKWUKAHOX-RXMQYKEDSA-N 0 0 138.174 0.001 40 0 ACABRN CC[NH+]1CC(C(=O)[O-])C1 70569651 375335097 /nfs/dbraw/zinc/33/50/97/375335097.db2.gz IQSLFTXFNOGVKK-UHFFFAOYSA-N 0 0 129.159 0.023 40 0 in-vitro ACABRN C[C@H]1CC[C@@H](NN)C1 70989808 375341958 /nfs/dbraw/zinc/34/19/58/375341958.db2.gz IKMMUVYSVDIQEB-NTSWFWBYSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@H]1CCC[C@H]1NN 78720770 375349443 /nfs/dbraw/zinc/34/94/43/375349443.db2.gz AUXYZULIPRFUGF-NTSWFWBYSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@@H]1CCC[C@@H]1NN 78720763 375349717 /nfs/dbraw/zinc/34/97/17/375349717.db2.gz AUXYZULIPRFUGF-RITPCOANSA-N 0 0 114.192 0.638 40 0 ACABRN COC(=O)[C@@H]1CO[C@H](C(F)(F)F)N1 80443921 375351128 /nfs/dbraw/zinc/35/11/28/375351128.db2.gz IQZAFRMVBOVFQL-WVZVXSGGSA-N 0 0 199.128 0.036 40 0 ACABRN O=C(NC1CC1)[C@H]1CCCCO1 82299091 375354869 /nfs/dbraw/zinc/35/48/69/375354869.db2.gz GKVXZULAOXSRBT-MRVPVSSYSA-N 0 0 169.224 0.834 40 0 ACABRN O=C(NC1CC1)[C@@H]1CCCCO1 82299090 375355105 /nfs/dbraw/zinc/35/51/05/375355105.db2.gz GKVXZULAOXSRBT-QMMMGPOBSA-N 0 0 169.224 0.834 40 0 ACABRN O=C(NCc1ccco1)[C@@H]1CCOC1 82304850 375356003 /nfs/dbraw/zinc/35/60/03/375356003.db2.gz FQEMWOYVLCBUCK-MRVPVSSYSA-N 0 0 195.218 0.932 40 0 ACABRN O=C(N[C@H]1CC=CCC1)c1cn[nH]n1 82730620 375369980 /nfs/dbraw/zinc/36/99/80/375369980.db2.gz QHCIIXNFGSTFSN-ZETCQYMHSA-N 0 0 192.222 0.643 40 0 ACABRN O=C(N[C@@H]1CC=CCC1)c1cn[nH]n1 82730621 375370387 /nfs/dbraw/zinc/37/03/87/375370387.db2.gz QHCIIXNFGSTFSN-SSDOTTSWSA-N 0 0 192.222 0.643 40 0 ACABRN O=C(c1ccncc1F)N1CC(O)C1 83094232 375374698 /nfs/dbraw/zinc/37/46/98/375374698.db2.gz SWTAKHLFOONFTN-UHFFFAOYSA-N 0 0 196.181 0.037 40 0 ACABRN O=C1NCCCC12CC2 211624458 375415346 /nfs/dbraw/zinc/41/53/46/375415346.db2.gz GSTXGJILPVWAEE-UHFFFAOYSA-N 0 0 125.171 0.677 40 0 ACABRN OCc1nnc(-c2ccncc2)o1 219027694 375420666 /nfs/dbraw/zinc/42/06/66/375420666.db2.gz QLELHGIVWKXKRX-UHFFFAOYSA-N 0 0 177.163 0.624 40 0 ACABRN CCOC(=O)Cc1coc(N)n1 228980385 375424116 /nfs/dbraw/zinc/42/41/16/375424116.db2.gz QULHZUSSAHUHLX-UHFFFAOYSA-N 0 0 170.168 0.362 40 0 ACABRN O=C1C=C([O-])[C@H]2CCCC[N@H+]2C1 228980930 375424151 /nfs/dbraw/zinc/42/41/51/375424151.db2.gz YIPDZGXSYWVDBC-MRVPVSSYSA-N 0 0 167.208 0.383 40 0 ACABRN O=C1C=C([O-])[C@@H]2CCCC[N@H+]2C1 228980948 375424276 /nfs/dbraw/zinc/42/42/76/375424276.db2.gz YIPDZGXSYWVDBC-QMMMGPOBSA-N 0 0 167.208 0.383 40 0 ACABRN CC1(C)OC[C@]1(C)CO 238180252 375427290 /nfs/dbraw/zinc/42/72/90/375427290.db2.gz UPAQXUXPBCCNPX-ZETCQYMHSA-N 0 0 130.187 0.794 40 0 ACABRN Fc1cccc2ncnn12 238555492 375429524 /nfs/dbraw/zinc/42/95/24/375429524.db2.gz DFJMIUHQBQOPSL-UHFFFAOYSA-N 0 0 137.117 0.868 40 0 ACABRN CCn1nnc2c1[C@H](COC)CNC2 306138446 375438540 /nfs/dbraw/zinc/43/85/40/375438540.db2.gz RXQZWNFGMWBDNX-ZETCQYMHSA-N 0 0 196.254 0.131 40 0 ACABRN CCn1nnc2c1[C@@H](COC)CNC2 306138445 375438574 /nfs/dbraw/zinc/43/85/74/375438574.db2.gz RXQZWNFGMWBDNX-SSDOTTSWSA-N 0 0 196.254 0.131 40 0 ACABRN c1ccc2c(c1)OC[C@]21COCCN1 306145914 375438635 /nfs/dbraw/zinc/43/86/35/375438635.db2.gz VSBRZVUMZCACOS-LLVKDONJSA-N 0 0 191.230 0.894 40 0 ACABRN c1ccc2c(c1)OC[C@@]21COCCN1 306145915 375439041 /nfs/dbraw/zinc/43/90/41/375439041.db2.gz VSBRZVUMZCACOS-NSHDSACASA-N 0 0 191.230 0.894 40 0 ACABRN CCn1nnc2c1CCN[C@H]2COC 306132733 375439128 /nfs/dbraw/zinc/43/91/28/375439128.db2.gz LQNVGIDXSHEPDK-ZETCQYMHSA-N 0 0 196.254 0.131 40 0 ACABRN c1n[nH]cc1[C@@H]1CCOC1 585146575 375558304 /nfs/dbraw/zinc/55/83/04/375558304.db2.gz LWCNNMRHNQFZND-ZCFIWIBFSA-N 0 0 138.170 0.914 40 0 ACABRN c1n[nH]cc1[C@H]1CCOC1 585146574 375558311 /nfs/dbraw/zinc/55/83/11/375558311.db2.gz LWCNNMRHNQFZND-LURJTMIESA-N 0 0 138.170 0.914 40 0 ACABRN Cc1n[nH]c(=S)[nH]c1=O 16039604 409314456 /nfs/dbraw/zinc/31/44/56/409314456.db2.gz XDWRDBJEIRLTFD-REOHCLBHSA-N 0 0 143.171 0.242 40 0 ACABRN CC(C)=CCSC(N)N 19319206 409315074 /nfs/dbraw/zinc/31/50/74/409315074.db2.gz BTOYSGQVFXJLLV-UHFFFAOYSA-N 0 0 146.259 0.887 40 0 ACABRN CN1CCCN(C)C1 19319552 409315189 /nfs/dbraw/zinc/31/51/89/409315189.db2.gz DCPLDPXQOOHYSU-UHFFFAOYSA-N 0 0 114.192 0.211 40 0 ACABRN Cc1nc[nH]c1C(=O)N(C)C 39064851 409342263 /nfs/dbraw/zinc/34/22/63/409342263.db2.gz NINQIJHXIDKBHR-UHFFFAOYSA-N 0 0 153.185 0.420 40 0 ACABRN CCc1cnc(=NN)[nH]c1 45787161 409364669 /nfs/dbraw/zinc/36/46/69/409364669.db2.gz UZCLGZIYBOALSG-UHFFFAOYSA-N 0 0 138.174 0.325 40 0 ACABRN CCCn1cc2[nH]c(N)ncc-2c1=O 46088062 409365102 /nfs/dbraw/zinc/36/51/02/409365102.db2.gz PJWBELMECDRFNB-UHFFFAOYSA-N 0 0 192.222 0.425 40 0 ACABRN Cn1ncnc1N1CCC(F)(F)C1 653463065 409368384 /nfs/dbraw/zinc/36/83/84/409368384.db2.gz ZOSURYPRIPTINC-UHFFFAOYSA-N 0 0 188.181 0.661 40 0 ACABRN Cc1nn(-c2cnnn2C)c(C)c1C 653471353 409371789 /nfs/dbraw/zinc/37/17/89/409371789.db2.gz FHHILBVHTNFDMF-UHFFFAOYSA-N 0 0 191.238 0.926 40 0 ACABRN CCc1nocc1Cn1ccnn1 655664376 409413424 /nfs/dbraw/zinc/41/34/24/409413424.db2.gz IAZRKTFMTODTEO-UHFFFAOYSA-N 0 0 178.195 0.877 40 0 ACABRN Cc1noc(Cn2ccnc2C)n1 70162579 409419156 /nfs/dbraw/zinc/41/91/56/409419156.db2.gz QGMAUPVYIPEGPJ-UHFFFAOYSA-N 0 0 178.195 0.931 40 0 ACABRN C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)O 101025904 409446157 /nfs/dbraw/zinc/44/61/57/409446157.db2.gz KJWYPJHLSVXIRM-DKXJUACHSA-N 0 0 190.239 0.268 40 0 ACABRN C[N@H+]1C=CC[C@H](C(=O)[O-])C1 118824764 409465936 /nfs/dbraw/zinc/46/59/36/409465936.db2.gz HVLJPLYQFYRERZ-LURJTMIESA-N 0 0 141.170 0.536 40 0 ACABRN C[N@H+]1C=CC[C@@H](C(=O)[O-])C1 118824762 409465996 /nfs/dbraw/zinc/46/59/96/409465996.db2.gz HVLJPLYQFYRERZ-ZCFIWIBFSA-N 0 0 141.170 0.536 40 0 ACABRN CCC1(CC)C[C@@]1([NH3+])C(=O)[O-] 196426763 409506818 /nfs/dbraw/zinc/50/68/18/409506818.db2.gz MDPFHBQGCZZIFF-MRVPVSSYSA-N 0 0 157.213 0.979 40 0 ACABRN CCC1(CC)C[C@]1([NH3+])C(=O)[O-] 196426750 409506981 /nfs/dbraw/zinc/50/69/81/409506981.db2.gz MDPFHBQGCZZIFF-QMMMGPOBSA-N 0 0 157.213 0.979 40 0 ACABRN CCOC=C1SC(=O)NC1=O 199075134 409508624 /nfs/dbraw/zinc/50/86/24/409508624.db2.gz DZOIDBWQADXOQX-ARJAWSKDSA-N 0 0 173.193 0.847 40 0 ACABRN C[C@@H]1COc2c(C=O)cnn2C1 212239740 409512153 /nfs/dbraw/zinc/51/21/53/409512153.db2.gz NZKLSKMPDHHGDG-LURJTMIESA-N 0 0 166.180 0.724 40 0 ACABRN O=Cc1cccnc1OC1COC1 242463480 409525908 /nfs/dbraw/zinc/52/59/08/409525908.db2.gz DCTMUGMADGGREG-UHFFFAOYSA-N 0 0 179.175 0.672 40 0 ACABRN Cc1cc([C@H](O)CCO)n(C)n1 242463377 409526093 /nfs/dbraw/zinc/52/60/93/409526093.db2.gz CZMIMEVUQWDNAH-MRVPVSSYSA-N 0 0 170.212 0.144 40 0 ACABRN Cc1cc([C@@H](O)CCO)n(C)n1 242463379 409526104 /nfs/dbraw/zinc/52/61/04/409526104.db2.gz CZMIMEVUQWDNAH-QMMMGPOBSA-N 0 0 170.212 0.144 40 0 ACABRN C[C@H]1[C@H](C)CC(=O)CN1C 245228292 409527559 /nfs/dbraw/zinc/52/75/59/409527559.db2.gz NZTJDRMYJZNZFW-RQJHMYQMSA-N 0 0 141.214 0.916 40 0 ACABRN C[C@H]1CC(=O)CN(C)[C@H]1C 245228291 409527645 /nfs/dbraw/zinc/52/76/45/409527645.db2.gz NZTJDRMYJZNZFW-BQBZGAKWSA-N 0 0 141.214 0.916 40 0 ACABRN Cc1nccn1Cc1cc(N)nn1C 408717335 410043808 /nfs/dbraw/zinc/04/38/08/410043808.db2.gz YOMRPEBLEYBXQB-UHFFFAOYSA-N 0 0 191.238 0.556 40 0 ACABRN CCn1nc(N)cc1Cn1ccnc1 408715245 410043914 /nfs/dbraw/zinc/04/39/14/410043914.db2.gz ACSPLQFGNKNLBP-UHFFFAOYSA-N 0 0 191.238 0.730 40 0 ACABRN Cn1nc(N)cc1C(=O)NC(C)(C)C 408716567 410043940 /nfs/dbraw/zinc/04/39/40/410043940.db2.gz OIWGYFMVJNHFHA-UHFFFAOYSA-N 0 0 196.254 0.531 40 0 ACABRN Cn1nc(N)cc1Cn1ccnc1 408715849 410043953 /nfs/dbraw/zinc/04/39/53/410043953.db2.gz FSIRKSVBZKHXAD-UHFFFAOYSA-N 0 0 177.211 0.247 40 0 ACABRN Cn1nc(N)cc1Cn1cccn1 408717318 410044099 /nfs/dbraw/zinc/04/40/99/410044099.db2.gz YJJMGVYYVHJSPV-UHFFFAOYSA-N 0 0 177.211 0.247 40 0 ACABRN Cc1cnn(Cc2cc(N)nn2C)c1 408716380 410044126 /nfs/dbraw/zinc/04/41/26/410044126.db2.gz MIBJLCYCOSZXMY-UHFFFAOYSA-N 0 0 191.238 0.556 40 0 ACABRN Cn1nc(N)cc1COC(F)F 408716420 410044142 /nfs/dbraw/zinc/04/41/42/410044142.db2.gz MTTJPGWARFUNIO-UHFFFAOYSA-N 0 0 177.154 0.742 40 0 ACABRN CCn1ccc(-c2nnc(N)s2)n1 408717764 410044216 /nfs/dbraw/zinc/04/42/16/410044216.db2.gz SRAXCIFKWPFTLG-UHFFFAOYSA-N 0 0 195.251 1.004 40 0 ACABRN CCCOCc1cc(N)nn1C 408716870 410044258 /nfs/dbraw/zinc/04/42/58/410044258.db2.gz SBPFGLYIUIJILV-UHFFFAOYSA-N 0 0 169.228 0.929 40 0 ACABRN Cn1ncc(-c2nnc(N)s2)c1F 408717470 410044335 /nfs/dbraw/zinc/04/43/35/410044335.db2.gz BOWVITGRCRCGCT-UHFFFAOYSA-N 0 0 199.214 0.660 40 0 ACABRN Cc1cnn(C)c1-c1nnc(N)s1 408717647 410044324 /nfs/dbraw/zinc/04/43/24/410044324.db2.gz MIRTUDJEAGDZJY-UHFFFAOYSA-N 0 0 195.251 0.829 40 0 ACABRN CCn1nc(N)cc1Cn1cccn1 408716601 410044514 /nfs/dbraw/zinc/04/45/14/410044514.db2.gz ORCDVWQXVNHKDR-UHFFFAOYSA-N 0 0 191.238 0.730 40 0 ACABRN CCCNC(=O)c1cc(N)nn1CC 408716009 410044879 /nfs/dbraw/zinc/04/48/79/410044879.db2.gz HWNBZUZIVUAUDK-UHFFFAOYSA-N 0 0 196.254 0.625 40 0 ACABRN NC(=O)c1cc(F)c[nH]c1=O 514266999 410047626 /nfs/dbraw/zinc/04/76/26/410047626.db2.gz UCSPBRYJXGZQEF-UHFFFAOYSA-N 0 0 156.116 0.025 40 0 ACABRN CCn1cncc1-c1cc(N)n[nH]1 575410786 410051956 /nfs/dbraw/zinc/05/19/56/410051956.db2.gz HPYFHHGLDGUCGM-UHFFFAOYSA-N 0 0 177.211 0.875 40 0 ACABRN CCCn1ccc2[nH]nc(N)c2c1=O 575424157 410052017 /nfs/dbraw/zinc/05/20/17/410052017.db2.gz WHNLEWFKOGDXPG-UHFFFAOYSA-N 0 0 192.222 0.717 40 0 ACABRN Cn1cncc1-c1cc(N)n[nH]1 575410830 410052043 /nfs/dbraw/zinc/05/20/43/410052043.db2.gz LTWWKZIPNMIHBK-UHFFFAOYSA-N 0 0 163.184 0.392 40 0 ACABRN CCn1cnc(-c2cc(N)n[nH]2)c1 575410726 410052096 /nfs/dbraw/zinc/05/20/96/410052096.db2.gz CMVKZTKFFHXINY-UHFFFAOYSA-N 0 0 177.211 0.875 40 0 ACABRN CCn1ccc2[nH]nc(N)c2c1=O 575422470 410052112 /nfs/dbraw/zinc/05/21/12/410052112.db2.gz HBZAGJMDDLIMFE-UHFFFAOYSA-N 0 0 178.195 0.327 40 0 ACABRN Cc1nc(-c2cc(N)n[nH]2)cn1C 575410730 410052425 /nfs/dbraw/zinc/05/24/25/410052425.db2.gz CVTUVTMURDHZEE-UHFFFAOYSA-N 0 0 177.211 0.701 40 0 ACABRN Nc1nc2ccnc(Cl)n2n1 575432215 410052441 /nfs/dbraw/zinc/05/24/41/410052441.db2.gz QPFRLMMUUNNRHI-UHFFFAOYSA-N 0 0 169.575 0.360 40 0 ACABRN CCO[C@@H](C)n1ccc(N)n1 575424141 410052471 /nfs/dbraw/zinc/05/24/71/410052471.db2.gz VUVXHDJAIMOYRW-LURJTMIESA-N 0 0 155.201 1.020 40 0 ACABRN CCO[C@H](C)n1ccc(N)n1 575424143 410052505 /nfs/dbraw/zinc/05/25/05/410052505.db2.gz VUVXHDJAIMOYRW-ZCFIWIBFSA-N 0 0 155.201 1.020 40 0 ACABRN COc1ncc(C(F)F)c(N)n1 575629363 410121110 /nfs/dbraw/zinc/12/11/10/410121110.db2.gz SOEQUHFPGFJMFF-UHFFFAOYSA-N 0 0 175.138 1.005 40 0 ACABRN CNc1nc(OC)ncc1C(F)F 575629387 410121275 /nfs/dbraw/zinc/12/12/75/410121275.db2.gz USPKYDPOPHZVAV-UHFFFAOYSA-N 0 0 189.165 1.465 40 0 ACABRN COC1(C(=O)N[C@H]2C[C@@](C)(O)C2)CC1 648932183 410170542 /nfs/dbraw/zinc/17/05/42/410170542.db2.gz JZFZRYIPHJFMOU-OTSSQURYSA-N 0 0 199.250 0.195 40 0 ACABRN C[C@H](O)c1cc2c(N)ncnn2c1 104684226 573184185 /nfs/dbraw/zinc/18/41/85/573184185.db2.gz MNACDESYBZYKFI-YFKPBYRVSA-N 0 0 178.195 0.365 40 0 ACABRN Cn1cc(F)cc(N)c1=O 258484295 573205291 /nfs/dbraw/zinc/20/52/91/573205291.db2.gz JNIYIQGINIDFMV-UHFFFAOYSA-N 0 0 142.133 0.107 40 0 ACABRN Nc1cnc(N2CCOCC2)c(F)c1 116938060 573314909 /nfs/dbraw/zinc/31/49/09/573314909.db2.gz QIOREUJKAIVQPG-UHFFFAOYSA-N 0 0 197.213 0.640 40 0 ACABRN O=C1NCC[C@@H]2C[C@H]12 107114320 573347367 /nfs/dbraw/zinc/34/73/67/573347367.db2.gz ADZAHAGYKIKDBM-UHNVWZDZSA-N 0 0 111.144 0.142 40 0 ACABRN O=C1NCC[C@H]2C[C@@H]12 107114317 573348211 /nfs/dbraw/zinc/34/82/11/573348211.db2.gz ADZAHAGYKIKDBM-CRCLSJGQSA-N 0 0 111.144 0.142 40 0 ACABRN O=C1N[C@H](C(F)F)CO1 117849441 573370469 /nfs/dbraw/zinc/37/04/69/573370469.db2.gz KPGYPWXVADQHRR-REOHCLBHSA-N 0 0 137.085 0.360 40 0 ACABRN COC(=O)c1ccc2n[nH]cc2c1N 257812308 573430667 /nfs/dbraw/zinc/43/06/67/573430667.db2.gz BRIQXPYUAAYLER-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN Nc1nnc2c(Cl)cccn12 107320546 573500031 /nfs/dbraw/zinc/50/00/31/573500031.db2.gz UKYMFAMDDIUGHQ-UHFFFAOYSA-N 0 0 168.587 0.965 40 0 ACABRN Nc1nc2c(N)cccc2o1 86896058 573682094 /nfs/dbraw/zinc/68/20/94/573682094.db2.gz OIRCRBMUOZOQRK-UHFFFAOYSA-N 0 0 149.153 0.992 40 0 ACABRN OC[C@@H]1CC[C@@H]1F 257866664 573757194 /nfs/dbraw/zinc/75/71/94/573757194.db2.gz XCAGMHUWUXSOLM-WHFBIAKZSA-N 0 0 104.124 0.727 40 0 ACABRN OC[C@H]1CC[C@@H]1F 257866663 573757221 /nfs/dbraw/zinc/75/72/21/573757221.db2.gz XCAGMHUWUXSOLM-UHNVWZDZSA-N 0 0 104.124 0.727 40 0 ACABRN COC(=O)[C@@H]1C=C[C@@H](CO)C1 198597483 573823560 /nfs/dbraw/zinc/82/35/60/573823560.db2.gz VBQMHKQWJRMQIP-RNFRBKRXSA-N 0 0 156.181 0.344 40 0 ACABRN O[C@H]1CC[C@H](F)C1 76570110 573875986 /nfs/dbraw/zinc/87/59/86/573875986.db2.gz PYHNSBDAZSAIRU-WHFBIAKZSA-N 0 0 104.124 0.869 40 0 ACABRN O[C@H]1CC[C@@H](F)C1 76570112 573878074 /nfs/dbraw/zinc/87/80/74/573878074.db2.gz PYHNSBDAZSAIRU-UHNVWZDZSA-N 0 0 104.124 0.869 40 0 ACABRN CN1C(=O)NC(=O)[C@H]1c1cccs1 104473133 573995529 /nfs/dbraw/zinc/99/55/29/573995529.db2.gz NNOXEGCQIUBCFD-ZCFIWIBFSA-N 0 0 196.231 0.971 40 0 ACABRN Cn1ncc(C=O)c1F 259298968 574044533 /nfs/dbraw/zinc/04/45/33/574044533.db2.gz NCLCZBDHCVJAOT-UHFFFAOYSA-N 0 0 128.106 0.372 40 0 ACABRN CCC(CC)C(=O)NC(=O)NC 1672651 517535245 /nfs/dbraw/zinc/53/52/45/517535245.db2.gz LGOKXOIHYFBHRU-UHFFFAOYSA-N 0 0 172.228 0.878 40 0 ACABRN C[C@@]1(CO)CCCC12OCCO2 1709992 518181295 /nfs/dbraw/zinc/18/12/95/518181295.db2.gz RIJUNJAKFNPXJF-QMMMGPOBSA-N 0 0 172.224 0.912 40 0 ACABRN Cc1ccc(-n2nnnc2N)c(C)c1 8642352 518188265 /nfs/dbraw/zinc/18/82/65/518188265.db2.gz NWYLSBISQURORW-UHFFFAOYSA-N 0 0 189.222 0.861 40 0 ACABRN Oc1cncc(OC2COC2)c1 252481744 518203782 /nfs/dbraw/zinc/20/37/82/518203782.db2.gz CRFPRNVEPGHSTK-UHFFFAOYSA-N 0 0 167.164 0.565 40 0 ACABRN CC(=O)c1cc[nH]c2cc(=O)[nH]c1-2 228936521 518478692 /nfs/dbraw/zinc/47/86/92/518478692.db2.gz AAWJQPBQFHFXQW-UHFFFAOYSA-N 0 0 176.175 0.779 40 0 ACABRN CC(=O)c1cnc(NN)nc1C 1589245 518484258 /nfs/dbraw/zinc/48/42/58/518484258.db2.gz QYDALMMTLZBJFX-UHFFFAOYSA-N 0 0 166.184 0.273 40 0 ACABRN CC(C)(C)OCCOCCO 16322953 518874199 /nfs/dbraw/zinc/87/41/99/518874199.db2.gz GICQWELXXKHZIN-UHFFFAOYSA-N 0 0 162.229 0.810 40 0 ACABRN CC(=O)C(C)(C)OCCOCCO 3040302 519360774 /nfs/dbraw/zinc/36/07/74/519360774.db2.gz AMTHAONCJZRGTA-UHFFFAOYSA-N 0 0 190.239 0.380 40 0 ACABRN CC(=O)Nc1ccc(N)c(N)c1 60147048 519720598 /nfs/dbraw/zinc/72/05/98/519720598.db2.gz UTVPMPDZZSTVJW-UHFFFAOYSA-N 0 0 165.196 0.809 40 0 ACABRN CC(C)OC(=O)N1C[C@@H]2[C@H](CO)[C@@H]2C1 390822787 519749389 /nfs/dbraw/zinc/74/93/89/519749389.db2.gz JSBSWJSKQKQKIL-AYMMMOKOSA-N 0 0 199.250 0.702 40 0 ACABRN CC(=O)O[C@@H](C)C(N)=S 85345157 519756678 /nfs/dbraw/zinc/75/66/78/519756678.db2.gz KTBSPZUODAOHHZ-VKHMYHEASA-N 0 0 147.199 0.224 40 0 ACABRN CCOC[C@H]1CNCc2nnn(C)c21 306138028 520183706 /nfs/dbraw/zinc/18/37/06/520183706.db2.gz RNCCWXMJFVOJEL-SSDOTTSWSA-N 0 0 196.254 0.038 40 0 ACABRN CCOP(=O)(N=C(N)N)OCC 5575800 520243104 /nfs/dbraw/zinc/24/31/04/520243104.db2.gz RDEAAQPJRHOJNT-UHFFFAOYSA-N 0 0 195.159 0.651 40 0 ACABRN CCOC(=N)C(OC)OC 228971245 520391638 /nfs/dbraw/zinc/39/16/38/520391638.db2.gz QOGFBZOTMPFUOF-UHFFFAOYSA-N 0 0 147.174 0.619 40 0 ACABRN CCOC(=N)CCCO 90729666 520392576 /nfs/dbraw/zinc/39/25/76/520392576.db2.gz UFKJWVXZPJUWHG-UHFFFAOYSA-N 0 0 131.175 0.773 40 0 ACABRN CCOC(=O)C(=O)Cc1cccnc1 137309663 520402829 /nfs/dbraw/zinc/40/28/29/520402829.db2.gz NQFZAVSUOXISFW-UHFFFAOYSA-N 0 0 193.202 0.756 40 0 ACABRN CCOC(=O)C1=C[C@@H]2OC(C)=C[C@H]2N1 228961521 520542614 /nfs/dbraw/zinc/54/26/14/520542614.db2.gz ZMXQISZUHRIWDP-APPZFPTMSA-N 0 0 195.218 0.708 40 0 ACABRN CCOC(=O)C1=C[C@H]2OC(C)=C[C@@H]2N1 228961507 520543145 /nfs/dbraw/zinc/54/31/45/520543145.db2.gz ZMXQISZUHRIWDP-IONNQARKSA-N 0 0 195.218 0.708 40 0 ACABRN CCOC(=O)C1=C[C@@H]2OC(C)=C[C@@H]2N1 228961492 520543462 /nfs/dbraw/zinc/54/34/62/520543462.db2.gz ZMXQISZUHRIWDP-CBAPKCEASA-N 0 0 195.218 0.708 40 0 ACABRN CCOC(=O)C1=C[C@H]2OC(C)=C[C@H]2N1 228961532 520543829 /nfs/dbraw/zinc/54/38/29/520543829.db2.gz ZMXQISZUHRIWDP-VXNVDRBHSA-N 0 0 195.218 0.708 40 0 ACABRN CCO[C@H]1C[C@@H](O)C1 238296698 520553388 /nfs/dbraw/zinc/55/33/88/520553388.db2.gz QZQDATNTJZMTMH-IZLXSQMJSA-N 0 0 116.160 0.546 40 0 ACABRN O=C1CN2[C@@H]3C[C@H](O)C[C@H]2C[C@H]1C3 110422426 629883128 /nfs/dbraw/zinc/88/31/28/629883128.db2.gz NEDMCWSHHDYQAJ-SPJNRGJMSA-N 0 0 181.235 0.173 40 0 ACABRN COC(=O)[C@H](C)c1cncnc1 52886670 629899502 /nfs/dbraw/zinc/89/95/02/629899502.db2.gz PFYQUYGXDIEXHW-ZCFIWIBFSA-N 0 0 166.180 0.753 40 0 ACABRN CCC(=O)N1CCSCC1 59848080 521127234 /nfs/dbraw/zinc/12/72/34/521127234.db2.gz HJLZOHKXXCGWSI-UHFFFAOYSA-N 0 0 159.254 0.972 40 0 ACABRN CCOC(=O)[C@H]1OC2(CCCC2)C1=O 238276537 521317672 /nfs/dbraw/zinc/31/76/72/521317672.db2.gz AQIZJJUFJGCVLS-ZETCQYMHSA-N 0 0 198.218 0.830 40 0 ACABRN CCOC(=O)c1nnc(C)n1C 71009381 521605160 /nfs/dbraw/zinc/60/51/60/521605160.db2.gz SZLQTUYAWNWGSQ-UHFFFAOYSA-N 0 0 169.184 0.300 40 0 ACABRN CO[C@]12C[N@H+](C)CC[C@H]1[C@H]2C(=O)[O-] 238850882 521773097 /nfs/dbraw/zinc/77/30/97/521773097.db2.gz DFJHSTIEMBTWCL-ACLDMZEESA-N 0 0 185.223 0.038 40 0 ACABRN CO[C@]12C[N@H+](C)CC[C@H]1[C@@H]2C(=O)[O-] 238850884 521773221 /nfs/dbraw/zinc/77/32/21/521773221.db2.gz DFJHSTIEMBTWCL-LKEWCRSYSA-N 0 0 185.223 0.038 40 0 ACABRN CNC(=O)c1cc(C2CC2)on1 70187201 521782326 /nfs/dbraw/zinc/78/23/26/521782326.db2.gz FOYLMLZITCYACA-UHFFFAOYSA-N 0 0 166.180 0.912 40 0 ACABRN COC(=O)c1cc2n(n1)CCCO2 260646814 521920676 /nfs/dbraw/zinc/92/06/76/521920676.db2.gz ZYHXMSMOXWLSQW-UHFFFAOYSA-N 0 0 182.179 0.452 40 0 ACABRN CNC(=S)Nc1cccnc1 5569913 521931846 /nfs/dbraw/zinc/93/18/46/521931846.db2.gz MZRRUKGMAFNYTA-UHFFFAOYSA-N 0 0 167.237 0.998 40 0 ACABRN CNNc1cnc2c(c1)CCCN2 228904378 522168762 /nfs/dbraw/zinc/16/87/62/522168762.db2.gz IRHGNJXPQSIOGL-UHFFFAOYSA-N 0 0 178.239 0.986 40 0 ACABRN COC(=O)c1cccc(CCCO)n1 228943304 522204274 /nfs/dbraw/zinc/20/42/74/522204274.db2.gz ZGEUWKVSMWXBLO-UHFFFAOYSA-N 0 0 195.218 0.793 40 0 ACABRN COC(=O)c1cc[nH]c2cc(=O)[nH]c1-2 228942762 522300345 /nfs/dbraw/zinc/30/03/45/522300345.db2.gz VSPWNNTXMBMWGJ-UHFFFAOYSA-N 0 0 192.174 0.363 40 0 ACABRN COC(CCC(N)=S)OC 228938453 522529699 /nfs/dbraw/zinc/52/96/99/522529699.db2.gz FBKLMYMEHIHHAF-UHFFFAOYSA-N 0 0 163.242 0.672 40 0 ACABRN COC(CNC(=O)c1ccc[nH]1)OC 82257560 522537296 /nfs/dbraw/zinc/53/72/96/522537296.db2.gz LEPJIIYADQKGKA-UHFFFAOYSA-N 0 0 198.222 0.363 40 0 ACABRN COC(=O)/C=C/c1cccc(N)n1 146715060 522742548 /nfs/dbraw/zinc/74/25/48/522742548.db2.gz PHJZLWSWPMRZGR-AATRIKPKSA-N 0 0 178.191 0.850 40 0 ACABRN CON(C)C(=O)Cc1ccccn1 228941255 523286482 /nfs/dbraw/zinc/28/64/82/523286482.db2.gz WSUBTKIRSCVGSO-UHFFFAOYSA-N 0 0 180.207 0.644 40 0 ACABRN CON(C)C(=O)C(=O)C(C)(C)C 228940502 523288125 /nfs/dbraw/zinc/28/81/25/523288125.db2.gz ZCYPXTYUBPOQCD-UHFFFAOYSA-N 0 0 173.212 0.621 40 0 ACABRN CON(C)C(=O)c1cnn2c1CCC2 228966661 523292623 /nfs/dbraw/zinc/29/26/23/523292623.db2.gz OAFUDIFZDFSOLL-UHFFFAOYSA-N 0 0 195.222 0.463 40 0 ACABRN CON(C)C(=O)c1ccncc1F 83094160 523292976 /nfs/dbraw/zinc/29/29/76/523292976.db2.gz FKTACUQKSJOXTQ-UHFFFAOYSA-N 0 0 184.170 0.854 40 0 ACABRN CN(O)c1ncccn1 39052213 523621328 /nfs/dbraw/zinc/62/13/28/523621328.db2.gz YSEXZDWVNMHZLT-UHFFFAOYSA-N 0 0 125.131 0.302 40 0 ACABRN CN1CC(=O)Nc2ncccc21 95097715 523745843 /nfs/dbraw/zinc/74/58/43/523745843.db2.gz JVVNBORVYVBQHU-UHFFFAOYSA-N 0 0 163.180 0.470 40 0 ACABRN CC(C)n1ncc(C(=O)N(C)C)c1N 257896147 630046036 /nfs/dbraw/zinc/04/60/36/630046036.db2.gz JXLSJQHMIPPMIM-UHFFFAOYSA-N 0 0 196.254 0.748 40 0 ACABRN Fc1cccc(-n2cnnn2)c1 197261243 630046402 /nfs/dbraw/zinc/04/64/02/630046402.db2.gz JVGBYSLFYOCKOE-UHFFFAOYSA-N 0 0 164.143 0.801 40 0 ACABRN CN1CC(=O)N(C[C@H]2C=CCC2)C1=O 925063989 630075934 /nfs/dbraw/zinc/07/59/34/630075934.db2.gz ITCZZSMYCYMVRL-QMMMGPOBSA-N 0 0 194.234 0.847 40 0 ACABRN CN1CC(=O)N(C[C@@H]2C=CCC2)C1=O 925063988 630076651 /nfs/dbraw/zinc/07/66/51/630076651.db2.gz ITCZZSMYCYMVRL-MRVPVSSYSA-N 0 0 194.234 0.847 40 0 ACABRN O=C([C@H]1C[C@@H]1C(F)F)N1CC(O)C1 306311683 630096555 /nfs/dbraw/zinc/09/65/55/630096555.db2.gz JVJUHVYSMRDHQB-WDSKDSINSA-N 0 0 191.177 0.091 40 0 ACABRN COC(=O)[C@H]1CCc2cnn(C)c2C1 259462674 523967449 /nfs/dbraw/zinc/96/74/49/523967449.db2.gz AFTQDSUYNJOJMC-ZETCQYMHSA-N 0 0 194.234 0.698 40 0 ACABRN Cc1nnc(CN2CCOCC2)o1 62639312 630206322 /nfs/dbraw/zinc/20/63/22/630206322.db2.gz ZBAOLPQYOWKMJO-UHFFFAOYSA-N 0 0 183.211 0.210 40 0 ACABRN CN1C(=O)Nc2cccnc2N1C 72335321 524036866 /nfs/dbraw/zinc/03/68/66/524036866.db2.gz HUXJXMZGRAXIKZ-UHFFFAOYSA-N 0 0 178.195 0.910 40 0 ACABRN COc1ccc(CNN)cc1O 90613285 524073775 /nfs/dbraw/zinc/07/37/75/524073775.db2.gz MJNZMIZJOBACOA-UHFFFAOYSA-N 0 0 168.196 0.364 40 0 ACABRN C[C@H]1CCC[C@@H]1NN 78720766 524166902 /nfs/dbraw/zinc/16/69/02/524166902.db2.gz AUXYZULIPRFUGF-WDSKDSINSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@H]1CC[C@H](NN)C1 70989803 524424278 /nfs/dbraw/zinc/42/42/78/524424278.db2.gz IKMMUVYSVDIQEB-WDSKDSINSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@@H]1CCC[C@H]1NN 78720767 524426023 /nfs/dbraw/zinc/42/60/23/524426023.db2.gz AUXYZULIPRFUGF-PHDIDXHHSA-N 0 0 114.192 0.638 40 0 ACABRN O[C@H]1c2ccccc2[C@H](O)C[C@H]1O 31515352 630751913 /nfs/dbraw/zinc/75/19/13/630751913.db2.gz JZINUBOCUVPLGH-BBBLOLIVSA-N 0 0 180.203 0.518 40 0 biogenic,in-vitro ACABRN O[C@H]1C[C@@H](O)c2ccccc2[C@@H]1O 31515356 630752302 /nfs/dbraw/zinc/75/23/02/630752302.db2.gz JZINUBOCUVPLGH-UTLUCORTSA-N 0 0 180.203 0.518 40 0 biogenic,in-vitro ACABRN COC(=O)c1csc([C@H](C)O)n1 238340000 630831902 /nfs/dbraw/zinc/83/19/02/630831902.db2.gz GANREAOUFKTXMA-BYPYZUCNSA-N 0 0 187.220 0.983 40 0 ACABRN O[C@@H]1C=CCCOCC1 222337111 630835645 /nfs/dbraw/zinc/83/56/45/630835645.db2.gz BOCDWSBKZLNSTQ-SSDOTTSWSA-N 0 0 128.171 0.714 40 0 ACABRN O[C@H]1C=CCCOCC1 222337172 630835975 /nfs/dbraw/zinc/83/59/75/630835975.db2.gz BOCDWSBKZLNSTQ-ZETCQYMHSA-N 0 0 128.171 0.714 40 0 ACABRN CCn1nc(N)nc1C 86475317 630878904 /nfs/dbraw/zinc/87/89/04/630878904.db2.gz RHMMEEXNVKIQEW-UHFFFAOYSA-N 0 0 126.163 0.189 40 0 ACABRN Cc1ccc(C[n+]2cc(=O)o[n-]2)cc1 6522523 524690524 /nfs/dbraw/zinc/69/05/24/524690524.db2.gz HAWRTEWAPNDVMN-UHFFFAOYSA-O 0 0 191.210 0.612 40 0 ACABRN O=C1N(C2CC2)C(=O)C23CC(CN12)C3 925065005 631038286 /nfs/dbraw/zinc/03/82/86/631038286.db2.gz KBCPHPKPWWPMMX-UHFFFAOYSA-N 0 0 192.218 0.575 40 0 ACABRN O=C1[C@@H]2C[C@H](F)CN2C(=O)N1C1CC1 925065102 631038335 /nfs/dbraw/zinc/03/83/35/631038335.db2.gz KZTYWEDTEMBRAH-FSPLSTOPSA-N 0 0 198.197 0.523 40 0 ACABRN CC(=O)c1cnc2nc(N)nn2c1C 950757562 631156045 /nfs/dbraw/zinc/15/60/45/631156045.db2.gz VDIUOAKYMSZONS-UHFFFAOYSA-N 0 0 191.194 0.218 40 0 ACABRN O=Cc1cnns1 20443605 631172200 /nfs/dbraw/zinc/17/22/00/631172200.db2.gz JJIHENIPUIXQDM-UHFFFAOYSA-N 0 0 114.129 0.351 40 0 in-vitro ACABRN O=Cc1nncs1 20443590 631172391 /nfs/dbraw/zinc/17/23/91/631172391.db2.gz UXTIRLFDCHFIID-UHFFFAOYSA-N 0 0 114.129 0.351 40 0 ACABRN C[C@H](NN)C1CCC1 88189453 525497786 /nfs/dbraw/zinc/49/77/86/525497786.db2.gz KZRSHKZXTUTAMU-YFKPBYRVSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@H](NN)C1(C)CC1 82707665 525498395 /nfs/dbraw/zinc/49/83/95/525498395.db2.gz HWITXVIIBYXESK-YFKPBYRVSA-N 0 0 114.192 0.638 40 0 ACABRN CC(=O)N[C@@H]1SC=CN1C 3304891 1224161840 /nfs/dbraw/zinc/16/18/40/1224161840.db2.gz UCIRXUBZINYQOS-LURJTMIESA-N 0 0 158.226 0.556 40 0 ACABRN CC(=O)N[C@H]1SC=CN1C 3304892 1224161887 /nfs/dbraw/zinc/16/18/87/1224161887.db2.gz UCIRXUBZINYQOS-ZCFIWIBFSA-N 0 0 158.226 0.556 40 0 ACABRN Cc1ccc(OC[C@@H](O)CO)cc1 5781531 1224162682 /nfs/dbraw/zinc/16/26/82/1224162682.db2.gz HEILYJUNOUXHJQ-VIFPVBQESA-N 0 0 182.219 0.727 40 0 ACABRN CC1=CC(=O)N[C@H](N2CCCC2)N1 67341163 1224173785 /nfs/dbraw/zinc/17/37/85/1224173785.db2.gz XOQOCBNDNSDMIN-SECBINFHSA-N 0 0 181.239 0.829 40 0 ACABRN CC1=CC(=O)N[C@@H](N2CCCC2)N1 67341161 1224174437 /nfs/dbraw/zinc/17/44/37/1224174437.db2.gz XOQOCBNDNSDMIN-VIFPVBQESA-N 0 0 181.239 0.829 40 0 ACABRN COc1ccn2ncnc2c1 95629641 1224181791 /nfs/dbraw/zinc/18/17/91/1224181791.db2.gz JMNQZYHWXSXOEX-UHFFFAOYSA-N 0 0 149.153 0.738 40 0 ACABRN COC(=O)[C@@H]1C=CC1 143076815 1224187177 /nfs/dbraw/zinc/18/71/77/1224187177.db2.gz BZWAIHGCFIBCQL-RXMQYKEDSA-N 0 0 112.128 0.736 40 0 ACABRN C[C@H]1C[C@H](O)C1 165194005 1224196565 /nfs/dbraw/zinc/19/65/65/1224196565.db2.gz BIAAEVYMOVFZDJ-SYDPRGILSA-N 0 0 86.134 0.777 40 0 ACABRN CCCn1ccc(=O)[nH]1 168780613 1224201298 /nfs/dbraw/zinc/20/12/98/1224201298.db2.gz RERVBTFJKXKUPC-UHFFFAOYSA-N 0 0 126.159 0.586 40 0 ACABRN COCCC1(O)CCC1 196540548 1224204173 /nfs/dbraw/zinc/20/41/73/1224204173.db2.gz SSDFANZBCKYJTI-UHFFFAOYSA-N 0 0 130.187 0.938 40 0 ACABRN COC(=O)[C@@H]1C[C@H](CO)C1(C)C 197209224 1224205636 /nfs/dbraw/zinc/20/56/36/1224205636.db2.gz HGNLPBSEBMGOKI-RQJHMYQMSA-N 0 0 172.224 0.814 40 0 ACABRN Cc1ncc(CO)nc1C 197121179 1224205649 /nfs/dbraw/zinc/20/56/49/1224205649.db2.gz JQYGKXNNSAWQMZ-UHFFFAOYSA-N 0 0 138.170 0.586 40 0 ACABRN C[C@@H](NN)C1(C)CC1 82707666 525565789 /nfs/dbraw/zinc/56/57/89/525565789.db2.gz HWITXVIIBYXESK-RXMQYKEDSA-N 0 0 114.192 0.638 40 0 ACABRN C[C@@H](NN)C1CCC1 88189454 525567556 /nfs/dbraw/zinc/56/75/56/525567556.db2.gz KZRSHKZXTUTAMU-RXMQYKEDSA-N 0 0 114.192 0.638 40 0 ACABRN COC(=O)CC1(O)CCC1 200464549 1224211022 /nfs/dbraw/zinc/21/10/22/1224211022.db2.gz XRVRNWKSIPHHRC-UHFFFAOYSA-N 0 0 144.170 0.465 40 0 ACABRN Nc1n[nH]c(-c2nccs2)n1 201391891 1224211346 /nfs/dbraw/zinc/21/13/46/1224211346.db2.gz ZVYKPVOWVDRSFP-UHFFFAOYSA-N 0 0 167.197 0.510 40 0 ACABRN C[C@@]1(C(=O)[O-])CCC[C@@H]([NH3+])C1 213751438 1224216188 /nfs/dbraw/zinc/21/61/88/1224216188.db2.gz JXSURMXGGDJHFG-HTRCEHHLSA-N 0 0 157.213 0.979 40 0 ACABRN C[C@]1(C(=O)[O-])CCC[C@H]([NH3+])C1 213751270 1224216639 /nfs/dbraw/zinc/21/66/39/1224216639.db2.gz JXSURMXGGDJHFG-XPUUQOCRSA-N 0 0 157.213 0.979 40 0 ACABRN COC(=O)c1c[nH]c2nc(N)ccc12 214887044 1224218515 /nfs/dbraw/zinc/21/85/15/1224218515.db2.gz QYVDWHOLXPOGTC-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN COC(=O)c1cc2ccc(N)[nH]c-2n1 214887183 1224218642 /nfs/dbraw/zinc/21/86/42/1224218642.db2.gz SJVWBOQVRZYUIU-UHFFFAOYSA-N 0 0 191.190 0.932 40 0 ACABRN OCC1C[C@@H]2CC[C@H](C1)O2 219178830 1224219020 /nfs/dbraw/zinc/21/90/20/1224219020.db2.gz KUXGNVRGZXBAHE-IEESLHIDSA-N 0 0 142.198 0.936 40 0 ACABRN Fc1cccn2ncnc12 238570915 1224237342 /nfs/dbraw/zinc/23/73/42/1224237342.db2.gz KAGBXLALZNNNME-UHFFFAOYSA-N 0 0 137.117 0.868 40 0 ACABRN O=C([O-])[C@@H]1C[C@@H]2C(=O)CCC[C@@H]2[NH2+]1 247352769 1224239453 /nfs/dbraw/zinc/23/94/53/1224239453.db2.gz CNALBBGKYSDUIL-ACZMJKKPSA-N 0 0 183.207 0.171 40 0 ACABRN C[C@@H]1CC(=O)[C@@H]2C[C@]12[C@@](C)(O)CO 248321710 1224240038 /nfs/dbraw/zinc/24/00/38/1224240038.db2.gz VATMJFUUIRAXNO-KKHAAJSZSA-N 0 0 184.235 0.345 40 0 biogenic,in-vitro ACABRN [NH3+]C[C@H]1C[C@@H](C(=O)[O-])C1 257828809 1224241897 /nfs/dbraw/zinc/24/18/97/1224241897.db2.gz INKSBOBJGZMVTL-SYDPRGILSA-N 0 0 129.159 0.056 40 0 ACABRN CCOC(=O)c1ncc2c[nH]nc2n1 259814876 1224242541 /nfs/dbraw/zinc/24/25/41/1224242541.db2.gz LWPMAUPOEAFAHY-UHFFFAOYSA-N 0 0 192.178 0.530 40 0 ACABRN CC(=O)O[C@H]1C[C@H](O)C1 306182262 1224245823 /nfs/dbraw/zinc/24/58/23/1224245823.db2.gz UINPVMICQVJBPR-IZLXSQMJSA-N 0 0 130.143 0.073 40 0 ACABRN COc1ccc2c(c1)c(=O)[nH]n2C 222189024 525600258 /nfs/dbraw/zinc/60/02/58/525600258.db2.gz ZDHOYIWQGJHOCY-UHFFFAOYSA-N 0 0 178.191 0.875 40 0 ACABRN Nc1n[nH]c2cncc(F)c12 306650840 1224270146 /nfs/dbraw/zinc/27/01/46/1224270146.db2.gz RKSBQMSHUYOLSD-UHFFFAOYSA-N 0 0 152.132 0.679 40 0 ACABRN Cc1ccnc(N2CCC[C@@H](O)C2)n1 61859758 525666687 /nfs/dbraw/zinc/66/66/87/525666687.db2.gz LDOWWLKDZADARM-SECBINFHSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1ccnc(N2CCC(O)CC2)n1 61859759 525667036 /nfs/dbraw/zinc/66/70/36/525667036.db2.gz FXMNPVVGXNDPAL-UHFFFAOYSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1ccnc(N2CCC[C@H](O)C2)n1 61859757 525667580 /nfs/dbraw/zinc/66/75/80/525667580.db2.gz LDOWWLKDZADARM-VIFPVBQESA-N 0 0 193.250 0.746 40 0 ACABRN Cc1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 1583756 525672483 /nfs/dbraw/zinc/67/24/83/525672483.db2.gz SRDQSYZOPRMHHM-UHFFFAOYSA-N 0 0 190.202 0.723 40 0 ACABRN Cc1ccnc(NN=O)n1 6523327 525696306 /nfs/dbraw/zinc/69/63/06/525696306.db2.gz SVCROPCTVLPJKJ-UHFFFAOYSA-N 0 0 138.130 0.878 40 0 ACABRN Cc1ccncc1CNO 64219789 525747092 /nfs/dbraw/zinc/74/70/92/525747092.db2.gz IRNMTIYWOWTVGB-UHFFFAOYSA-N 0 0 138.170 0.869 40 0 ACABRN Cn1ncc(F)c1CO 1772769116 1224518111 /nfs/dbraw/zinc/51/81/11/1224518111.db2.gz VYACBQRAHDAYFU-UHFFFAOYSA-N 0 0 130.122 0.052 40 0 ACABRN Cn1c(Cl)nc2cc[nH]c2c1=O 1772769000 1224518354 /nfs/dbraw/zinc/51/83/54/1224518354.db2.gz BDJOTARCONITMN-UHFFFAOYSA-N 0 0 183.598 0.915 40 0 ACABRN Cc1cnc(N2CCOCC2)c(N)c1 82530708 526072459 /nfs/dbraw/zinc/07/24/59/526072459.db2.gz SMAJRZBYSLDZIW-UHFFFAOYSA-N 0 0 193.250 0.809 40 0 ACABRN O=C(C1CCCCC1)N1CC(O)C1 62808522 526298478 /nfs/dbraw/zinc/29/84/78/526298478.db2.gz LIGNHJBQQXUQMB-UHFFFAOYSA-N 0 0 183.251 0.770 40 0 ACABRN O[C@H]1CCCN(c2ncc(F)cn2)C1 72203018 526306173 /nfs/dbraw/zinc/30/61/73/526306173.db2.gz MBURRBNJSYSAMU-QMMMGPOBSA-N 0 0 197.213 0.577 40 0 ACABRN O=C(CC1CC1)N1CCOCC1 70226176 526343316 /nfs/dbraw/zinc/34/33/16/526343316.db2.gz WXSIWFBRRFAVJQ-UHFFFAOYSA-N 0 0 169.224 0.645 40 0 ACABRN Oc1cnc(F)nc1 217995894 526375814 /nfs/dbraw/zinc/37/58/14/526375814.db2.gz IGGYUTVDIMQTGM-UHFFFAOYSA-N 0 0 114.079 0.321 40 0 in-vitro ACABRN O=C(NCC[C@@H](O)C1CC1)C1CC1 77107418 526377832 /nfs/dbraw/zinc/37/78/32/526377832.db2.gz NNVCMILLSVSCKP-SECBINFHSA-N 0 0 183.251 0.674 40 0 ACABRN O=C(NCC[C@H](O)C1CC1)C1CC1 77107419 526385855 /nfs/dbraw/zinc/38/58/55/526385855.db2.gz NNVCMILLSVSCKP-VIFPVBQESA-N 0 0 183.251 0.674 40 0 ACABRN Fc1ncc2nc[nH]c2n1 1583793 526426704 /nfs/dbraw/zinc/42/67/04/526426704.db2.gz BTTUXUIQQBLIQE-UHFFFAOYSA-N 0 0 138.105 0.492 40 0 ACABRN O=C(CCN1CC1)OC[C@H]1CCCO1 1667862 526482168 /nfs/dbraw/zinc/48/21/68/526482168.db2.gz LFARVGIKMXPJNZ-SECBINFHSA-N 0 0 199.250 0.414 40 0 ACABRN Cc1nsc(N2CCOCC2)n1 306373731 526712413 /nfs/dbraw/zinc/71/24/13/526712413.db2.gz OHSQROKGOXMLSS-UHFFFAOYSA-N 0 0 185.252 0.683 40 0 ACABRN Cc1nscc1C(N)=O 57354326 526722839 /nfs/dbraw/zinc/72/28/39/526722839.db2.gz JYTPWHISGHOGEE-UHFFFAOYSA-N 0 0 142.183 0.550 40 0 ACABRN O=C(NCc1ccco1)[C@H]1CCOC1 82304852 526778313 /nfs/dbraw/zinc/77/83/13/526778313.db2.gz FQEMWOYVLCBUCK-QMMMGPOBSA-N 0 0 195.218 0.932 40 0 ACABRN O=C(c1ccoc1)N1CC(O)C1 62808558 526854952 /nfs/dbraw/zinc/85/49/52/526854952.db2.gz WVGXMAGFNBCFGC-UHFFFAOYSA-N 0 0 167.164 0.096 40 0 ACABRN NC(=O)OC1CCOCC1 81915171 526952259 /nfs/dbraw/zinc/95/22/59/526952259.db2.gz FMCPHGPMGDIHMK-UHFFFAOYSA-N 0 0 145.158 0.261 40 0 ACABRN O=C1C2[C@H]3C4C5C6C4[C@H]2[C@@H]6C1[C@@H]53 104949977 526959347 /nfs/dbraw/zinc/95/93/47/526959347.db2.gz ZNUXRCNANKUIEX-RQAZAXQUSA-N 0 0 158.200 0.799 40 0 ACABRN O=C1CCC2(C[C@H]1F)OCCO2 228904507 526964351 /nfs/dbraw/zinc/96/43/51/526964351.db2.gz NRPFDYDTOGVMQW-ZCFIWIBFSA-N 0 0 174.171 0.821 40 0 in-vitro ACABRN O=C1CCC2(C[C@@H]1F)OCCO2 228904518 526965476 /nfs/dbraw/zinc/96/54/76/526965476.db2.gz NRPFDYDTOGVMQW-LURJTMIESA-N 0 0 174.171 0.821 40 0 in-vitro ACABRN O=C1CCN(c2cncnc2)CC1 236407191 526989611 /nfs/dbraw/zinc/98/96/11/526989611.db2.gz XYERCHVJKDTAPT-UHFFFAOYSA-N 0 0 177.207 0.646 40 0 ACABRN Clc1cnc(N2CCOCC2)cn1 199560827 526997717 /nfs/dbraw/zinc/99/77/17/526997717.db2.gz QXSXUGFYNHPZFD-UHFFFAOYSA-N 0 0 199.641 0.967 40 0 ACABRN Clc1ncon1 138367346 527012237 /nfs/dbraw/zinc/01/22/37/527012237.db2.gz ZAYCZJAEXMOCDQ-UHFFFAOYSA-N 0 0 104.496 0.723 40 0 ACABRN O=C1COC12CCC2 238607182 527012724 /nfs/dbraw/zinc/01/27/24/527012724.db2.gz MOEPMSUBLHKUBH-UHFFFAOYSA-N 0 0 112.128 0.508 40 0 ACABRN NC(=O)[C@H]1COc2ccccc21 69906698 527013783 /nfs/dbraw/zinc/01/37/83/527013783.db2.gz CKYWDOSSIFZKTE-ZETCQYMHSA-N 0 0 163.176 0.648 40 0 ACABRN CN1C(=S)NNC1=C1C=NN=C1 96868775 527078909 /nfs/dbraw/zinc/07/89/09/527078909.db2.gz YZJFNMFAAOOCTP-UHFFFAOYSA-N 0 0 181.224 0.494 40 0 ACABRN [NH3+]CCc1cc(C(=O)[O-])ccn1 84303368 527195772 /nfs/dbraw/zinc/19/57/72/527195772.db2.gz CHTMFCPIDJKLRU-UHFFFAOYSA-N 0 0 166.180 0.281 40 0 ACABRN NNCCc1ccc2c(c1)CCO2 78720862 527268446 /nfs/dbraw/zinc/26/84/46/527268446.db2.gz AYCWSXJUDSTNOP-UHFFFAOYSA-N 0 0 178.235 0.627 40 0 ACABRN NNCCc1c(F)cccc1F 82703788 527268753 /nfs/dbraw/zinc/26/87/53/527268753.db2.gz IPCLDQWIFMQJEJ-UHFFFAOYSA-N 0 0 172.178 0.971 40 0 ACABRN NN1CCC(F)(F)C1 148284061 527268983 /nfs/dbraw/zinc/26/89/83/527268983.db2.gz BACOMIPASUETBB-UHFFFAOYSA-N 0 0 122.118 0.201 40 0 ACABRN NNCCc1ccc(F)cc1F 82707671 527269308 /nfs/dbraw/zinc/26/93/08/527269308.db2.gz VOEOTOTYAXESOF-UHFFFAOYSA-N 0 0 172.178 0.971 40 0 ACABRN NN[C@H]1CCc2ccccc2N1 158623938 527270583 /nfs/dbraw/zinc/27/05/83/527270583.db2.gz JMAYPPUVSCTUPB-VIFPVBQESA-N 0 0 163.224 0.834 40 0 ACABRN NN[C@@H]1CCc2ccccc2N1 158624065 527270654 /nfs/dbraw/zinc/27/06/54/527270654.db2.gz JMAYPPUVSCTUPB-SECBINFHSA-N 0 0 163.224 0.834 40 0 ACABRN NNc1nccnc1N1CCCCC1 96530648 527288624 /nfs/dbraw/zinc/28/86/24/527288624.db2.gz GHWQVIQFYJHEEN-UHFFFAOYSA-N 0 0 193.254 0.753 40 0 ACABRN [NH3+][C@H]1C/C(=C\F)C[C@H]1C(=O)[O-] 228904923 527394383 /nfs/dbraw/zinc/39/43/83/527394383.db2.gz LDLRKFDRJNCENP-KJGOGWGYSA-N 0 0 159.160 0.662 40 0 ACABRN Cc1nccnc1N1CCC(O)CC1 72202954 527451832 /nfs/dbraw/zinc/45/18/32/527451832.db2.gz DQGGGKLXPOMHOH-UHFFFAOYSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1nccnc1N1CCC[C@@H](O)C1 72203707 527452383 /nfs/dbraw/zinc/45/23/83/527452383.db2.gz MUZBLOQJEKKXNF-SECBINFHSA-N 0 0 193.250 0.746 40 0 ACABRN Cc1nccnc1N1CCC[C@H](O)C1 72203706 527453280 /nfs/dbraw/zinc/45/32/80/527453280.db2.gz MUZBLOQJEKKXNF-VIFPVBQESA-N 0 0 193.250 0.746 40 0 ACABRN Nc1ccc(N2CCOCC2=O)nc1 149132506 527490441 /nfs/dbraw/zinc/49/04/41/527490441.db2.gz KDHNBVKJDJZDKQ-UHFFFAOYSA-N 0 0 193.206 0.027 40 0 ACABRN O=C(NC1CC1)[C@H]1CCOC1 70232501 527493491 /nfs/dbraw/zinc/49/34/91/527493491.db2.gz PSQRIRIHKGMYSW-LURJTMIESA-N 0 0 155.197 0.302 40 0 ACABRN OC1CCN(c2ncc(F)cn2)CC1 72203017 527516690 /nfs/dbraw/zinc/51/66/90/527516690.db2.gz AKSSRPFRLMFAOV-UHFFFAOYSA-N 0 0 197.213 0.577 40 0 ACABRN Nc1cccnc1N1CCC[C@@H](O)C1 35612373 527530512 /nfs/dbraw/zinc/53/05/12/527530512.db2.gz VZBMJPIPDWKADV-MRVPVSSYSA-N 0 0 193.250 0.625 40 0 ACABRN Nc1cccnc1N1CCC[C@H](O)C1 35612371 527530647 /nfs/dbraw/zinc/53/06/47/527530647.db2.gz VZBMJPIPDWKADV-QMMMGPOBSA-N 0 0 193.250 0.625 40 0 ACABRN Nc1cc[nH+]c(CC(=O)[O-])c1 84236234 527534117 /nfs/dbraw/zinc/53/41/17/527534117.db2.gz FLRNFFVOINTKFL-UHFFFAOYSA-N 0 0 152.153 0.291 40 0 ACABRN Nc1ccnc(N2CCOCC2=O)c1 199778774 527535476 /nfs/dbraw/zinc/53/54/76/527535476.db2.gz WCFWEOPTJMMRTC-UHFFFAOYSA-N 0 0 193.206 0.027 40 0 ACABRN Nc1nc(C2CCC2)no1 83136376 527547200 /nfs/dbraw/zinc/54/72/00/527547200.db2.gz XJNWTLDCCLULCK-UHFFFAOYSA-N 0 0 139.158 0.919 40 0 ACABRN Nc1nonc1C(F)(F)F 74343233 527580464 /nfs/dbraw/zinc/58/04/64/527580464.db2.gz IFBPUJOBNQFFDZ-UHFFFAOYSA-N 0 0 153.063 0.671 40 0 ACABRN OCc1c(F)cnc(F)c1F 34202377 527630601 /nfs/dbraw/zinc/63/06/01/527630601.db2.gz KJTBMWVKJCFLEC-UHFFFAOYSA-N 0 0 163.098 0.991 40 0 ACABRN OCc1cn(C2CCSCC2)nn1 390823291 527639627 /nfs/dbraw/zinc/63/96/27/527639627.db2.gz YFCTXHISIROECS-UHFFFAOYSA-N 0 0 199.279 0.839 40 0 ACABRN OCc1ncn2c1CCCC2 150270990 527641887 /nfs/dbraw/zinc/64/18/87/527641887.db2.gz YMGZHHZGSKSRMZ-UHFFFAOYSA-N 0 0 152.197 0.712 40 0 ACABRN O[C@@H]1CCCN(c2ncc(F)cn2)C1 72203019 527670614 /nfs/dbraw/zinc/67/06/14/527670614.db2.gz MBURRBNJSYSAMU-MRVPVSSYSA-N 0 0 197.213 0.577 40 0 ACABRN CC(C)C[C@@H]([NH3+])[C@@H](O)CC(=O)[O-] 2598921 528348966 /nfs/dbraw/zinc/34/89/66/528348966.db2.gz DFVFTMTWCUHJBL-RQJHMYQMSA-N 0 0 175.228 0.195 40 0 ACABRN CCCOC(=O)CCOC 1591816 528577314 /nfs/dbraw/zinc/57/73/14/528577314.db2.gz JCMFJIHDWDKYIL-UHFFFAOYSA-N 0 0 146.186 0.976 40 0 ACABRN CCOCNC(=O)NCOCC 1604394 528872276 /nfs/dbraw/zinc/87/22/76/528872276.db2.gz DVGSFCGUHUBUNG-UHFFFAOYSA-N 0 0 176.216 0.274 40 0 ACABRN CN(C)c1nc(N)c2[nH]cnc2n1 399550 529804702 /nfs/dbraw/zinc/80/47/02/529804702.db2.gz ZMIYNNVNJUDTED-UHFFFAOYSA-N 0 0 178.199 0.001 40 0 ACABRN