smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C#CC1CC(N2CCC2)C1 685950387 537829350 /nfs/dbraw/zinc/82/93/50/537829350.db2.gz ODAYLBGCICIGDV-UHFFFAOYSA-N -1 3 179.219 0.559 10 30 ACEEHM N[C@@H](C#CC(=O)[O-])CC(F)F 685954243 537844554 /nfs/dbraw/zinc/84/45/54/537844554.db2.gz KAXOEPOZORPJES-BYPYZUCNSA-N -1 3 163.123 0.057 10 30 ACEEHM N[C@H](C#CC(=O)[O-])CC(F)F 685954244 537845533 /nfs/dbraw/zinc/84/55/33/537845533.db2.gz KAXOEPOZORPJES-SCSAIBSYSA-N -1 3 163.123 0.057 10 30 ACEEHM O=C([O-])C#CC12CCN(CC1)C2 685954761 537849976 /nfs/dbraw/zinc/84/99/76/537849976.db2.gz VSMAMQIRPHBQCF-UHFFFAOYSA-N -1 3 165.192 0.170 10 30 ACEEHM N#Cc1c([O-])nc2sccn12 725255237 537917563 /nfs/dbraw/zinc/91/75/63/537917563.db2.gz WWGSPYLIPRBXLX-UHFFFAOYSA-N -1 3 165.177 0.973 10 30 ACEEHM NCC#Cc1ccc(C(=O)[O-])s1 585145112 538441892 /nfs/dbraw/zinc/44/18/92/538441892.db2.gz YBSDHEKOAYQJFT-UHFFFAOYSA-N -1 3 181.216 0.757 10 30 ACEEHM CCSC(C=O)=C[O-] 675050320 538447594 /nfs/dbraw/zinc/44/75/94/538447594.db2.gz QAHSLKNHCGKCIJ-UHFFFAOYSA-N -1 3 132.184 0.506 10 30 ACEEHM N#CC[N-]S(=O)(=O)c1ccco1 307533681 757094094 /nfs/dbraw/zinc/09/40/94/757094094.db2.gz MUVHPMGKVTYUPN-UHFFFAOYSA-N -1 3 186.192 0.081 10 30 ACEEHM C=CC[C@@H](CO)Nc1cc(=O)[n-]cn1 316112029 757111900 /nfs/dbraw/zinc/11/19/00/757111900.db2.gz QKZAWRGSKPXBHD-ZETCQYMHSA-N -1 3 195.222 0.531 10 30 ACEEHM C=CC[C@H](CO)Nc1cc(=O)[n-]cn1 316112028 757114077 /nfs/dbraw/zinc/11/40/77/757114077.db2.gz QKZAWRGSKPXBHD-SSDOTTSWSA-N -1 3 195.222 0.531 10 30 ACEEHM C=C(CN1CC[C@H](OC)C1)C(=O)[O-] 234792603 571960574 /nfs/dbraw/zinc/96/05/74/571960574.db2.gz POMXIISVIRBSME-QMMMGPOBSA-N -1 3 185.223 0.348 10 30 ACEEHM C#C[C@@H](NC/C=C/C(=O)[O-])C(C)C 300889045 572023366 /nfs/dbraw/zinc/02/33/66/572023366.db2.gz JRJQIJNYWHOFIA-VUHVRTRXSA-N -1 3 181.235 0.875 10 30 ACEEHM C=CCN(CC=C)C[C@H](N)C(=O)[O-] 81121801 571979362 /nfs/dbraw/zinc/97/93/62/571979362.db2.gz PYJVHPXVNXTDPG-QMMMGPOBSA-N -1 3 184.239 0.072 10 30 ACEEHM C#C[C@@H](C)N[C@@H](C(=O)[O-])C(C)C 232683400 571979402 /nfs/dbraw/zinc/97/94/02/571979402.db2.gz AWDDRVAPZLKVLN-HTQZYQBOSA-N -1 3 169.224 0.707 10 30 ACEEHM CC1=CC([O-])=C2S[C@H]1[S@@]2=O 140018198 571993326 /nfs/dbraw/zinc/99/33/26/571993326.db2.gz CTXAUHABFQKZNN-JFWOZONXSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC(=O)C2=S([O-])[C@@H]1S2 140018198 571993327 /nfs/dbraw/zinc/99/33/27/571993327.db2.gz CTXAUHABFQKZNN-JFWOZONXSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC([O-])=C2S[C@H]1[S@]2=O 140018461 571994316 /nfs/dbraw/zinc/99/43/16/571994316.db2.gz CTXAUHABFQKZNN-VGIXGZPDSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC(=O)C2=S([O-])[C@@H]1S2 140018461 571994318 /nfs/dbraw/zinc/99/43/18/571994318.db2.gz CTXAUHABFQKZNN-VGIXGZPDSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC([O-])=C2S[C@H]1[S@@]2=O 140018048 571994332 /nfs/dbraw/zinc/99/43/32/571994332.db2.gz CTXAUHABFQKZNN-BAJZRUMYSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC(=O)C2=S([O-])[C@@H]1S2 140018048 571994334 /nfs/dbraw/zinc/99/43/34/571994334.db2.gz CTXAUHABFQKZNN-BAJZRUMYSA-N -1 3 174.246 0.663 10 30 ACEEHM C[C@@H]1CC[C@@H](C(=O)N[O-])O1 88141468 571996761 /nfs/dbraw/zinc/99/67/61/571996761.db2.gz BVBHRZMSFQKEIS-UHNVWZDZSA-N -1 3 145.158 0.059 10 30 ACEEHM CCC1C([O-])=C(O)C(=O)C1C 207030071 571996778 /nfs/dbraw/zinc/99/67/78/571996778.db2.gz VNTNLYJGTQCPPT-JGVFFNPUSA-N -1 3 156.181 0.017 10 30 ACEEHM C[C@H]1CC[C@@H](C(=O)N[O-])O1 88141469 571996787 /nfs/dbraw/zinc/99/67/87/571996787.db2.gz BVBHRZMSFQKEIS-WHFBIAKZSA-N -1 3 145.158 0.059 10 30 ACEEHM CN([O-])C(=O)C(=O)c1ccccc1 238294903 572100544 /nfs/dbraw/zinc/10/05/44/572100544.db2.gz KQJPFGUQBIRCQN-UHFFFAOYSA-N -1 3 179.175 0.717 10 30 ACEEHM COC(=O)[C@H]1CCC(=O)C=C1[O-] 34616661 572101349 /nfs/dbraw/zinc/10/13/49/572101349.db2.gz VEMOWPUMTZGSFV-LURJTMIESA-N -1 3 170.164 0.580 10 30 ACEEHM COC(=O)[C@H]1CCC([O-])=CC1=O 34616661 572101350 /nfs/dbraw/zinc/10/13/50/572101350.db2.gz VEMOWPUMTZGSFV-LURJTMIESA-N -1 3 170.164 0.580 10 30 ACEEHM C=C(CN(C)[C@H](C)COC)C(=O)[O-] 69907765 572156826 /nfs/dbraw/zinc/15/68/26/572156826.db2.gz XEAHTLFWKYTIEX-MRVPVSSYSA-N -1 3 187.239 0.594 10 30 ACEEHM C=C(CN(CCOC)C1CC1)C(=O)[O-] 69907769 572156836 /nfs/dbraw/zinc/15/68/36/572156836.db2.gz XRQVSYCIDDWMMG-UHFFFAOYSA-N -1 3 199.250 0.738 10 30 ACEEHM N#CCc1cc(=O)[n-]c(=S)[nH]1 74336732 572660416 /nfs/dbraw/zinc/66/04/16/572660416.db2.gz KWVLHWHQJKTIKK-UHFFFAOYSA-N -1 3 167.193 0.911 10 30 ACEEHM C=C(CN(C)C[C@@H]1CCCO1)C(=O)[O-] 69907723 572157467 /nfs/dbraw/zinc/15/74/67/572157467.db2.gz XUPWBRKJDRQZNX-VIFPVBQESA-N -1 3 199.250 0.738 10 30 ACEEHM C=C(CN1CCC(OC)CC1)C(=O)[O-] 69907568 572157518 /nfs/dbraw/zinc/15/75/18/572157518.db2.gz XYGUUKYDHKAYLK-UHFFFAOYSA-N -1 3 199.250 0.738 10 30 ACEEHM C#CCCC(=O)[N-]C1=NCCS1 307441247 572537393 /nfs/dbraw/zinc/53/73/93/572537393.db2.gz ZVBVAEMDBQOXBB-UHFFFAOYSA-N -1 3 182.248 0.619 10 30 ACEEHM CC#CC(=O)[N-]OCC(F)F 306518013 572676479 /nfs/dbraw/zinc/67/64/79/572676479.db2.gz BIESPRBSLOCXLY-UHFFFAOYSA-N -1 3 163.123 0.323 10 30 ACEEHM C#CCN(C)[C@@H](C)CC(=O)[O-] 307673160 572676590 /nfs/dbraw/zinc/67/65/90/572676590.db2.gz AUOKMTNRARXBHL-ZETCQYMHSA-N -1 3 155.197 0.415 10 30 ACEEHM N#Cc1cncc(-c2cnc[n-]c2=O)c1 236417507 572678978 /nfs/dbraw/zinc/67/89/78/572678978.db2.gz IOCSMOPGVSUPAT-UHFFFAOYSA-N -1 3 198.185 0.704 10 30 ACEEHM CC(=O)O[C@H](C)C(=O)C=C[O-] 238406352 572679206 /nfs/dbraw/zinc/67/92/06/572679206.db2.gz WJIREOSWDYCWPX-RXMQYKEDSA-N -1 3 158.153 0.096 10 30 ACEEHM C=C[C@H](C)N(C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377814 572735929 /nfs/dbraw/zinc/73/59/29/572735929.db2.gz DZTMFLDTZHJNQL-XHNCKOQMSA-N -1 3 199.250 0.592 10 30 ACEEHM C/C(=N\[O-])c1ccnc(N)n1 117847621 572793869 /nfs/dbraw/zinc/79/38/69/572793869.db2.gz ZEYQESODBAFIGW-ONNFQVAWSA-N -1 3 152.157 0.257 10 30 ACEEHM C=CCN1CCC(OC)(C(=O)[O-])CC1 308465878 573936449 /nfs/dbraw/zinc/93/64/49/573936449.db2.gz HVEJJFZEDBYBRB-UHFFFAOYSA-N -1 3 199.250 0.738 10 30 ACEEHM C#CCN(CC(=O)[O-])c1ccncc1 86140391 572872416 /nfs/dbraw/zinc/87/24/16/572872416.db2.gz GIIGEIMNVJTZQE-UHFFFAOYSA-N -1 3 190.202 0.606 10 30 ACEEHM CCCCC=Nc1cc(=O)[n-]c(=O)[nH]1 59369638 572969738 /nfs/dbraw/zinc/96/97/38/572969738.db2.gz OAKAEYSZDYIBMF-BJMVGYQFSA-N -1 3 195.222 0.956 10 30 ACEEHM NN[C@H]([S-])Nc1ccccc1 104558625 573013095 /nfs/dbraw/zinc/01/30/95/573013095.db2.gz WBGQNXCNQJZCGT-SSDOTTSWSA-N -1 3 169.253 0.775 10 30 ACEEHM NN[C@@H]([S-])Nc1ccccc1 104558620 573013148 /nfs/dbraw/zinc/01/31/48/573013148.db2.gz WBGQNXCNQJZCGT-ZETCQYMHSA-N -1 3 169.253 0.775 10 30 ACEEHM N#Cc1cc([C@@H](N)CC(=O)[O-])co1 306207709 573026181 /nfs/dbraw/zinc/02/61/81/573026181.db2.gz ZDOBBKXXAVINCB-ZETCQYMHSA-N -1 3 180.163 0.626 10 30 ACEEHM C#CC[N-]C(=S)OC 104614375 573073871 /nfs/dbraw/zinc/07/38/71/573073871.db2.gz MUBOCWKZSPHYJO-UHFFFAOYSA-N -1 3 129.184 0.141 10 30 ACEEHM C[C@H](O)CC[N-]C(=O)C(F)(F)C#N 308251502 573080083 /nfs/dbraw/zinc/08/00/83/573080083.db2.gz HOUQFWKTJUDJIK-YFKPBYRVSA-N -1 3 192.165 0.032 10 30 ACEEHM CCC[C@@H]1CC(=C[O-])C(=O)O1 238275450 573093243 /nfs/dbraw/zinc/09/32/43/573093243.db2.gz MROMRWSETZTXTD-RNFRBKRXSA-N -1 3 156.181 0.917 10 30 ACEEHM CCOCCO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1138353545 757885126 /nfs/dbraw/zinc/88/51/26/757885126.db2.gz SIDJTBVFAHVWGA-HTQZYQBOSA-N -1 3 198.222 0.230 10 30 ACEEHM CN(CCC#N)Cc1n[n-]c(=O)s1 308264274 573109516 /nfs/dbraw/zinc/10/95/16/573109516.db2.gz OIRYMLMVINEJSX-UHFFFAOYSA-N -1 3 198.251 0.177 10 30 ACEEHM CC(C)(C)C#CC(=O)[N-]OCCO 1138491335 757887258 /nfs/dbraw/zinc/88/72/58/757887258.db2.gz YPDZGMJXTJPPOW-UHFFFAOYSA-N -1 3 185.223 0.076 10 30 ACEEHM C=CCO[N-]C(=O)C[C@H]1CCOC1 1140879577 757925485 /nfs/dbraw/zinc/92/54/85/757925485.db2.gz JJBJMHDHFZAPSA-MRVPVSSYSA-N -1 3 185.223 0.647 10 30 ACEEHM N#CC[C@H](N)c1ccncc1[O-] 104667514 573153890 /nfs/dbraw/zinc/15/38/90/573153890.db2.gz KSLNSZLJJKDEBG-ZETCQYMHSA-N -1 3 163.180 0.701 10 30 ACEEHM CCOC(=O)c1[n-]cc(C#N)c1C#N 238296430 573166388 /nfs/dbraw/zinc/16/63/88/573166388.db2.gz BFGNDMRUOXGRGQ-UHFFFAOYSA-N -1 3 189.174 0.935 10 30 ACEEHM CC#CC(=O)[N-]O[C@H](CO)C(C)C 1141346144 757983908 /nfs/dbraw/zinc/98/39/08/757983908.db2.gz ZEVJJCMKIWHCSB-MRVPVSSYSA-N -1 3 185.223 0.074 10 30 ACEEHM CC#CC(=O)[N-]O[C@@H](CO)C(C)C 1141346145 757988948 /nfs/dbraw/zinc/98/89/48/757988948.db2.gz ZEVJJCMKIWHCSB-QMMMGPOBSA-N -1 3 185.223 0.074 10 30 ACEEHM C[C@@H]1CC(=O)C(O)=C1[O-] 90378601 573189471 /nfs/dbraw/zinc/18/94/71/573189471.db2.gz JVDYMIODNJPGIB-GSVOUGTGSA-N -1 3 128.127 0.923 10 30 ACEEHM CCOC(=S)[N-]CCS 238301895 573192887 /nfs/dbraw/zinc/19/28/87/573192887.db2.gz SBXROZAQZYNCRA-UHFFFAOYSA-N -1 3 165.283 0.827 10 30 ACEEHM CC[C@@H](C)C(=O)NCCC(=O)N[O-] 308305770 573198839 /nfs/dbraw/zinc/19/88/39/573198839.db2.gz OHNQCMCQASADIY-ZCFIWIBFSA-N -1 3 188.227 0.044 10 30 ACEEHM N#Cc1ccnnc1[N-]c1cnccn1 259603465 573202328 /nfs/dbraw/zinc/20/23/28/573202328.db2.gz DDAJYYCUFILBTH-UHFFFAOYSA-N -1 3 198.189 0.882 10 30 ACEEHM C#C[C@H](C)NCC(=C)C(=O)[O-] 235527599 573205010 /nfs/dbraw/zinc/20/50/10/573205010.db2.gz KFVFNXXWCRYZHD-ZETCQYMHSA-N -1 3 153.181 0.239 10 30 ACEEHM N#Cc1[nH]nc2c(=O)cc[n-]c12 259376533 573208473 /nfs/dbraw/zinc/20/84/73/573208473.db2.gz HRPWQYSIJLOGPX-UHFFFAOYSA-N -1 3 160.136 0.535 10 30 ACEEHM C=C(CN1CCC[C@@H](O)C1)C(=O)[O-] 69907731 573227817 /nfs/dbraw/zinc/22/78/17/573227817.db2.gz PMOTXRDQXXKLHX-MRVPVSSYSA-N -1 3 185.223 0.084 10 30 ACEEHM COC(=O)C([S-])=C(O)C1CC1 116014466 573234544 /nfs/dbraw/zinc/23/45/44/573234544.db2.gz DEHNDOSGXKSIBA-ZCFIWIBFSA-N -1 3 174.221 0.437 10 30 ACEEHM COC(=O)[C@H]([S-])C(=O)C1CC1 116014466 573234548 /nfs/dbraw/zinc/23/45/48/573234548.db2.gz DEHNDOSGXKSIBA-ZCFIWIBFSA-N -1 3 174.221 0.437 10 30 ACEEHM C=CCN(C[C@H](N)C(=O)[O-])C1CC1 132183000 573235854 /nfs/dbraw/zinc/23/58/54/573235854.db2.gz YVNTUDMPCMPETD-QMMMGPOBSA-N -1 3 184.239 0.049 10 30 ACEEHM CCCOc1ccnc(C(N)=N[O-])n1 308526810 573239081 /nfs/dbraw/zinc/23/90/81/573239081.db2.gz JIGSTOKEDYLCPU-UHFFFAOYSA-N -1 3 196.210 0.360 10 30 ACEEHM C=CCN(C[C@@H](N)C(=O)[O-])C1CC1 132183225 573240552 /nfs/dbraw/zinc/24/05/52/573240552.db2.gz YVNTUDMPCMPETD-MRVPVSSYSA-N -1 3 184.239 0.049 10 30 ACEEHM C=C[C@H](CO)NCc1ncccc1[O-] 308521331 573242143 /nfs/dbraw/zinc/24/21/43/573242143.db2.gz STMIFRZTEIUGAA-MRVPVSSYSA-N -1 3 194.234 0.424 10 30 ACEEHM C=C[C@@H](CO)NCc1ncccc1[O-] 308521332 573243475 /nfs/dbraw/zinc/24/34/75/573243475.db2.gz STMIFRZTEIUGAA-QMMMGPOBSA-N -1 3 194.234 0.424 10 30 ACEEHM CC[C@@H](C)C(=O)C(C#N)=C([O-])CO 308321444 573243823 /nfs/dbraw/zinc/24/38/23/573243823.db2.gz YVNXVRALVHWMLL-RNFRBKRXSA-N -1 3 183.207 0.303 10 30 ACEEHM CC[C@@H](C)C([O-])=C(C#N)C(=O)CO 308321444 573243829 /nfs/dbraw/zinc/24/38/29/573243829.db2.gz YVNXVRALVHWMLL-RNFRBKRXSA-N -1 3 183.207 0.303 10 30 ACEEHM N#Cc1cc(F)cc(/C(N)=N/[O-])c1 116130668 573246588 /nfs/dbraw/zinc/24/65/88/573246588.db2.gz DRAZAWXHIQWZNP-UHFFFAOYSA-N -1 3 179.154 0.792 10 30 ACEEHM C=C[C@@H](C)NCc1c[nH]nc1C(=O)[O-] 308522588 573246886 /nfs/dbraw/zinc/24/68/86/573246886.db2.gz IICGDTPXJQKGNI-ZCFIWIBFSA-N -1 3 195.222 0.772 10 30 ACEEHM CSCC[C@H](N)C(=O)[N-]C#N 86075755 573247089 /nfs/dbraw/zinc/24/70/89/573247089.db2.gz QURLGHCWDGKIIH-YFKPBYRVSA-N -1 3 173.241 0.504 10 30 ACEEHM CC[C@H](N)C(=O)[N-]C#N 86076001 573249212 /nfs/dbraw/zinc/24/92/12/573249212.db2.gz SKIXZKFWLNSBJW-BYPYZUCNSA-N -1 3 127.147 0.161 10 30 ACEEHM CC[C@@H](NCC(C)(C)C#N)C(=O)[O-] 129177200 573249245 /nfs/dbraw/zinc/24/92/45/573249245.db2.gz OBEJYLGGEFSPKM-SSDOTTSWSA-N -1 3 184.239 0.989 10 30 ACEEHM CCNC(C)(C)C(=O)[N-]C#N 86075686 573249270 /nfs/dbraw/zinc/24/92/70/573249270.db2.gz FRBDRMRPLFFDNG-UHFFFAOYSA-N -1 3 155.201 0.812 10 30 ACEEHM C=C[C@H](C)NCc1c[nH]nc1C(=O)[O-] 308522587 573249294 /nfs/dbraw/zinc/24/92/94/573249294.db2.gz IICGDTPXJQKGNI-LURJTMIESA-N -1 3 195.222 0.772 10 30 ACEEHM N#Cc1nnc2c(Cl)[n-]cnc1-2 259391539 573249400 /nfs/dbraw/zinc/24/94/00/573249400.db2.gz IYNYQIZKFXPEIZ-UHFFFAOYSA-N -1 3 179.570 0.878 10 30 ACEEHM N#Cc1nnc2c(Cl)nc[n-]c1-2 259391539 573249407 /nfs/dbraw/zinc/24/94/07/573249407.db2.gz IYNYQIZKFXPEIZ-UHFFFAOYSA-N -1 3 179.570 0.878 10 30 ACEEHM N#Cc1n[n-]c2c(Cl)ncnc12 259391539 573249412 /nfs/dbraw/zinc/24/94/12/573249412.db2.gz IYNYQIZKFXPEIZ-UHFFFAOYSA-N -1 3 179.570 0.878 10 30 ACEEHM N#Cc1[n-]nc2c(Cl)ncnc12 259391539 573249418 /nfs/dbraw/zinc/24/94/18/573249418.db2.gz IYNYQIZKFXPEIZ-UHFFFAOYSA-N -1 3 179.570 0.878 10 30 ACEEHM CN[C@@H](C)C(=O)[N-]C#N 86076015 573249446 /nfs/dbraw/zinc/24/94/46/573249446.db2.gz BURSIBYSCJQBQP-BYPYZUCNSA-N -1 3 127.147 0.032 10 30 ACEEHM N#C[N-]C(=O)[C@@H]1CCCCCN1 86075691 573249547 /nfs/dbraw/zinc/24/95/47/573249547.db2.gz IZYJBRLRHMNMCW-ZETCQYMHSA-N -1 3 167.212 0.956 10 30 ACEEHM CC[C@H](NCC(C)(C)C#N)C(=O)[O-] 129176979 573250921 /nfs/dbraw/zinc/25/09/21/573250921.db2.gz OBEJYLGGEFSPKM-ZETCQYMHSA-N -1 3 184.239 0.989 10 30 ACEEHM CCC[C@@](C)(N)C(=O)[N-]C#N 86076107 573250971 /nfs/dbraw/zinc/25/09/71/573250971.db2.gz TYOQIMVBRVDOKZ-SSDOTTSWSA-N -1 3 155.201 0.941 10 30 ACEEHM CCN1CCCC[C@@H]1C#CC(=O)[O-] 258248327 573250975 /nfs/dbraw/zinc/25/09/75/573250975.db2.gz QNEVAOFACINGOT-SECBINFHSA-N -1 3 181.235 0.949 10 30 ACEEHM NC(=S)c1cccc(/C=N/[O-])n1 105387912 573259843 /nfs/dbraw/zinc/25/98/43/573259843.db2.gz NQVDFJYNILXRPE-RUDMXATFSA-N -1 3 181.220 0.524 10 30 ACEEHM CC1=C/C(=N\[O-])C(NO)=NC1=N 105439186 573261071 /nfs/dbraw/zinc/26/10/71/573261071.db2.gz CTYUUMREXSCYNH-RUDMXATFSA-N -1 3 168.156 0.131 10 30 ACEEHM N#Cc1cc(Cl)[n-]n1 230865216 573306022 /nfs/dbraw/zinc/30/60/22/573306022.db2.gz YKGGTVBMQHJTHS-UHFFFAOYSA-N -1 3 127.534 0.935 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CC[C@@](C)(OC)C1 308554449 573341905 /nfs/dbraw/zinc/34/19/05/573341905.db2.gz YZTLOSUKXWFEHM-PSASIEDQSA-N -1 3 199.250 0.736 10 30 ACEEHM C#CC[C@H](CC)NC(=O)c1c[n-]nn1 126093320 573344755 /nfs/dbraw/zinc/34/47/55/573344755.db2.gz KUDSHGKFPMKSMG-ZETCQYMHSA-N -1 3 192.222 0.336 10 30 ACEEHM C#CC[C@H](CC)NC(=O)c1cnn[n-]1 126093320 573344759 /nfs/dbraw/zinc/34/47/59/573344759.db2.gz KUDSHGKFPMKSMG-ZETCQYMHSA-N -1 3 192.222 0.336 10 30 ACEEHM C#CC[C@H](CC)NC(=O)c1cn[n-]n1 126093320 573344764 /nfs/dbraw/zinc/34/47/64/573344764.db2.gz KUDSHGKFPMKSMG-ZETCQYMHSA-N -1 3 192.222 0.336 10 30 ACEEHM COC[C@H](N)c1ccc([O-])c(C#N)c1 238363432 573346251 /nfs/dbraw/zinc/34/62/51/573346251.db2.gz KCOIHDPSNUAQSC-VIFPVBQESA-N -1 3 192.218 0.910 10 30 ACEEHM CN[C@@H](CO)c1ccc([O-])c(C#N)c1 238368789 573359434 /nfs/dbraw/zinc/35/94/34/573359434.db2.gz NOVFCWYQFURPJE-VIFPVBQESA-N -1 3 192.218 0.517 10 30 ACEEHM COc1cc(CON)cc(C#N)c1[O-] 258014088 573374120 /nfs/dbraw/zinc/37/41/20/573374120.db2.gz HPJQDTRWBJRYRI-UHFFFAOYSA-N -1 3 194.190 0.663 10 30 ACEEHM COc1cc([O-])c(F)c(OC)c1 238371777 573374406 /nfs/dbraw/zinc/37/44/06/573374406.db2.gz LWHZZKUFMKSCMG-MRVPVSSYSA-N -1 3 172.155 0.968 10 30 ACEEHM COc1cc([O-])c(F)c(OC)c1 238372660 573378569 /nfs/dbraw/zinc/37/85/69/573378569.db2.gz LWHZZKUFMKSCMG-QMMMGPOBSA-N -1 3 172.155 0.968 10 30 ACEEHM COc1ccc(/C=N/N)c([O-])c1 118630781 573412081 /nfs/dbraw/zinc/41/20/81/573412081.db2.gz ILMZLQNLRRMARL-BJMVGYQFSA-N -1 3 166.180 0.693 10 30 ACEEHM C[C@@H](CC#N)C[C@H]1NC(=O)[N-]C1=O 238384552 573419076 /nfs/dbraw/zinc/41/90/76/573419076.db2.gz MXTNYHXXFHPONY-NTSWFWBYSA-N -1 3 181.195 0.134 10 30 ACEEHM CN1CCCC[C@@H]1CC#CC(=O)[O-] 258344656 573436882 /nfs/dbraw/zinc/43/68/82/573436882.db2.gz YBHKJZYZLKJOAA-SECBINFHSA-N -1 3 181.235 0.949 10 30 ACEEHM N#Cc1cc(CCCO)c([O-])cc1O 258021647 573437209 /nfs/dbraw/zinc/43/72/09/573437209.db2.gz IGGRLQBEZNUISR-UHFFFAOYSA-N -1 3 193.202 0.894 10 30 ACEEHM CCN1CC[C@H](C#CC(=O)[O-])C1 258023433 573446143 /nfs/dbraw/zinc/44/61/43/573446143.db2.gz BRKVAVICGMJPQN-QMMMGPOBSA-N -1 3 167.208 0.416 10 30 ACEEHM O=CC(=C[O-])c1ccc(C=O)cc1 687729200 571917077 /nfs/dbraw/zinc/91/70/77/571917077.db2.gz DFEIVXYKPISXIE-UHFFFAOYSA-N -1 3 176.171 0.981 10 30 ACEEHM C=C[C@@H](C)OC([O-])=NC(N)=O 238404601 573465169 /nfs/dbraw/zinc/46/51/69/573465169.db2.gz NNLVWRQWDDAZEG-SCSAIBSYSA-N -1 3 158.157 0.366 10 30 ACEEHM C=C[C@@H](C)OC(=O)N=C(N)[O-] 238404601 573465172 /nfs/dbraw/zinc/46/51/72/573465172.db2.gz NNLVWRQWDDAZEG-SCSAIBSYSA-N -1 3 158.157 0.366 10 30 ACEEHM C=C[C@@H](C)OC(=O)[N-]C(N)=O 238404601 573465175 /nfs/dbraw/zinc/46/51/75/573465175.db2.gz NNLVWRQWDDAZEG-SCSAIBSYSA-N -1 3 158.157 0.366 10 30 ACEEHM C=C(CN1CC[C@@H](OC)C1)C(=O)[O-] 234821769 571973074 /nfs/dbraw/zinc/97/30/74/571973074.db2.gz POMXIISVIRBSME-MRVPVSSYSA-N -1 3 185.223 0.348 10 30 ACEEHM N#C[C@H](C(=O)[O-])[C@H]1CN2CCC1CC2 139931948 571989179 /nfs/dbraw/zinc/98/91/79/571989179.db2.gz DCUYXKNSNMPQCA-IUCAKERBSA-N -1 3 194.234 0.553 10 30 ACEEHM CCCC([O-])=C(C#N)C(=O)OC 238240424 572001036 /nfs/dbraw/zinc/00/10/36/572001036.db2.gz WIXZKAYLYMRNAA-ZCFIWIBFSA-N -1 3 169.180 0.668 10 30 ACEEHM C=C(C)C(=O)[N-]C(=O)OCC 34109820 572055198 /nfs/dbraw/zinc/05/51/98/572055198.db2.gz DOEXKUOGPAEBAD-UHFFFAOYSA-N -1 3 157.169 0.835 10 30 ACEEHM C[C@H]1CCCN1CC#CC(=O)[O-] 717457486 573498258 /nfs/dbraw/zinc/49/82/58/573498258.db2.gz VSDFBGHVIPSJSU-QMMMGPOBSA-N -1 3 167.208 0.559 10 30 ACEEHM C[C@@H]1CC(=C[O-])C(=O)O1 238422720 573512248 /nfs/dbraw/zinc/51/22/48/573512248.db2.gz VNMGVXXTCDRYHZ-UHNVWZDZSA-N -1 3 128.127 0.137 10 30 ACEEHM N#CCCCOC(=O)c1cn[n-]c1 308396338 573512470 /nfs/dbraw/zinc/51/24/70/573512470.db2.gz DSXSZIRZUZPKHC-UHFFFAOYSA-N -1 3 179.179 0.870 10 30 ACEEHM C[C@H](C=N[O-])N(C)Cc1cnccn1 714466017 572507285 /nfs/dbraw/zinc/50/72/85/572507285.db2.gz HXZOOBZMQYDPLU-MRVPVSSYSA-N -1 3 194.238 0.757 10 30 ACEEHM C#CCNC/C=C(/CC)C(=O)[O-] 232423679 572532856 /nfs/dbraw/zinc/53/28/56/572532856.db2.gz HTZAQFPCPPPRCP-YVMONPNESA-N -1 3 167.208 0.630 10 30 ACEEHM N#CCCNC[C@H]1CCC[C@H]1C(=O)[O-] 84307451 572524385 /nfs/dbraw/zinc/52/43/85/572524385.db2.gz NILSRMCYORZASN-RKDXNWHRSA-N -1 3 196.250 0.991 10 30 ACEEHM C#CCN(C)[C@H]1CC[C@H]1C(=O)[O-] 307432899 572535793 /nfs/dbraw/zinc/53/57/93/572535793.db2.gz IZVOHGJVDFMIKR-SFYZADRCSA-N -1 3 167.208 0.415 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CCOC[C@@H]1C 306588374 572680812 /nfs/dbraw/zinc/68/08/12/572680812.db2.gz NFIZMHNVNPEYAQ-IUCAKERBSA-N -1 3 197.234 0.340 10 30 ACEEHM Cc1cnc(N=CN(C)C)[n-]c1=O 308093970 572680852 /nfs/dbraw/zinc/68/08/52/572680852.db2.gz VQFPWFLMEYFBIK-UHFFFAOYSA-N -1 3 180.211 0.712 10 30 ACEEHM Cc1ncc([O-])c(C=NO)c1CO 308117603 572777101 /nfs/dbraw/zinc/77/71/01/572777101.db2.gz CAYJIOGVLFXMSM-UHFFFAOYSA-N -1 3 182.179 0.396 10 30 ACEEHM Cn1ccc(-c2nc(CC#N)n[n-]2)n1 83575096 573559678 /nfs/dbraw/zinc/55/96/78/573559678.db2.gz SIFVXHVWUIWGPY-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1ccc(-c2nnc(CC#N)[n-]2)n1 83575096 573559685 /nfs/dbraw/zinc/55/96/85/573559685.db2.gz SIFVXHVWUIWGPY-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1ccc(-c2n[n-]c(CC#N)n2)n1 83575096 573559689 /nfs/dbraw/zinc/55/96/89/573559689.db2.gz SIFVXHVWUIWGPY-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM N#Cc1cc(NN)ccc1[O-] 306660045 573559809 /nfs/dbraw/zinc/55/98/09/573559809.db2.gz PVIOXAIVUMMHOW-UHFFFAOYSA-N -1 3 149.153 0.549 10 30 ACEEHM C[C@@H](CC#N)OC(=O)c1cn[n-]c1 308131335 572787104 /nfs/dbraw/zinc/78/71/04/572787104.db2.gz BAPJHGFRFSYTCW-LURJTMIESA-N -1 3 179.179 0.869 10 30 ACEEHM CC[C@@](N)(S)[C@@H](C)S(=O)(=O)[O-] 145102934 573561809 /nfs/dbraw/zinc/56/18/09/573561809.db2.gz GZWSHAISSRXERE-RFZPGFLSSA-N -1 3 199.297 0.258 10 30 ACEEHM Cc1nccnc1-c1n[n-]nc1C#N 75618799 572890101 /nfs/dbraw/zinc/89/01/01/572890101.db2.gz MVTKHKSNNBOYTK-UHFFFAOYSA-N -1 3 186.178 0.442 10 30 ACEEHM O=C(N[O-])[C@H]1CNc2ccccc2O1 70187035 572968516 /nfs/dbraw/zinc/96/85/16/572968516.db2.gz JLIWRJAVGHCVFP-MRVPVSSYSA-N -1 3 194.190 0.365 10 30 ACEEHM O=C(N[O-])[C@@H]1CNc2ccccc2O1 70187036 572968551 /nfs/dbraw/zinc/96/85/51/572968551.db2.gz JLIWRJAVGHCVFP-QMMMGPOBSA-N -1 3 194.190 0.365 10 30 ACEEHM C#C[C@H](COC)[N-]C(=O)C(C)(F)F 308217809 572998819 /nfs/dbraw/zinc/99/88/19/572998819.db2.gz AWYQUHVDZUUROE-ZCFIWIBFSA-N -1 3 191.177 0.406 10 30 ACEEHM COc1ccccc1N[C@H]([S-])NN 104559871 573014346 /nfs/dbraw/zinc/01/43/46/573014346.db2.gz FZROQMGUMSOMCL-QMMMGPOBSA-N -1 3 199.279 0.784 10 30 ACEEHM CC1(C)N[C@H](/C=N/[O-])CO1 238260299 573051718 /nfs/dbraw/zinc/05/17/18/573051718.db2.gz OBFQHOJCOPYDSC-ORBGIKNASA-N -1 3 144.174 0.171 10 30 ACEEHM CC(C)C(C#N)=C([O-])N=c1[nH]cc[nH]1 82457908 573057855 /nfs/dbraw/zinc/05/78/55/573057855.db2.gz MZYUYAJKOZACNN-SSDOTTSWSA-N -1 3 192.222 0.566 10 30 ACEEHM CCC[C@H](O)[C@@]1([S-])CCOC1=O 238264198 573063314 /nfs/dbraw/zinc/06/33/14/573063314.db2.gz ANHHILRGYGSMLV-XPUUQOCRSA-N -1 3 190.264 0.763 10 30 ACEEHM Cc1nc2c(C#N)noc2c(=O)[n-]1 259321184 573069230 /nfs/dbraw/zinc/06/92/30/573069230.db2.gz CYLCTFIIVMOMDI-UHFFFAOYSA-N -1 3 176.135 0.504 10 30 ACEEHM C[C@@]1(/C=N/[O-])NCCS1 104625262 573088029 /nfs/dbraw/zinc/08/80/29/573088029.db2.gz KHHQHVUFFNIZPE-XHGAIERPSA-N -1 3 146.215 0.499 10 30 ACEEHM CC(C)([NH3+])[C@@H]([S-])C(=O)[O-] 104650768 573121537 /nfs/dbraw/zinc/12/15/37/573121537.db2.gz DJSARZANLAWLTP-VKHMYHEASA-N -1 3 149.215 0.107 10 30 ACEEHM CCc1nc2c(C#N)noc2c(=O)[n-]1 259356916 573183300 /nfs/dbraw/zinc/18/33/00/573183300.db2.gz GIQQGUGUCJWNAJ-UHFFFAOYSA-N -1 3 190.162 0.757 10 30 ACEEHM C#CCNC[C@@H]1[C@H](C(=O)[O-])C1(F)F 715629521 573195431 /nfs/dbraw/zinc/19/54/31/573195431.db2.gz VYVZOEBACZHFLP-PHDIDXHHSA-N -1 3 189.161 0.175 10 30 ACEEHM C#CCNC[C@@H]1[C@@H](C(=O)[O-])C1(F)F 715629526 573195580 /nfs/dbraw/zinc/19/55/80/573195580.db2.gz VYVZOEBACZHFLP-RITPCOANSA-N -1 3 189.161 0.175 10 30 ACEEHM C#CCNC[C@H]1[C@@H](C(=O)[O-])C1(F)F 715629529 573195906 /nfs/dbraw/zinc/19/59/06/573195906.db2.gz VYVZOEBACZHFLP-WDSKDSINSA-N -1 3 189.161 0.175 10 30 ACEEHM C#C[C@H](C)Oc1[n-]c(=NN)ncc1F 235535792 573212114 /nfs/dbraw/zinc/21/21/14/573212114.db2.gz AUJSJVGUXJQDPR-YFKPBYRVSA-N -1 3 196.185 0.302 10 30 ACEEHM C#C[C@H](C)Oc1nc(=NN)[n-]cc1F 235535792 573212118 /nfs/dbraw/zinc/21/21/18/573212118.db2.gz AUJSJVGUXJQDPR-YFKPBYRVSA-N -1 3 196.185 0.302 10 30 ACEEHM C=C(CN1CCN(C)[C@H](C)C1)C(=O)[O-] 69908002 573222555 /nfs/dbraw/zinc/22/25/55/573222555.db2.gz GLTYALMKIDBNCO-SECBINFHSA-N -1 3 198.266 0.263 10 30 ACEEHM C=NCCC(=O)[O-] 104733456 573223114 /nfs/dbraw/zinc/22/31/14/573223114.db2.gz ZBIWQHCLYFJUFF-UHFFFAOYSA-N -1 3 101.105 0.162 10 30 ACEEHM C=C(CN1CCCOCC1)C(=O)[O-] 69907961 573228749 /nfs/dbraw/zinc/22/87/49/573228749.db2.gz ABEKIXVBJFWJMF-UHFFFAOYSA-N -1 3 185.223 0.350 10 30 ACEEHM C=C(CN1CCCO[C@H](C)C1)C(=O)[O-] 69907957 573229036 /nfs/dbraw/zinc/22/90/36/573229036.db2.gz KWUAJFMZMHJCIC-SECBINFHSA-N -1 3 199.250 0.738 10 30 ACEEHM COC(=O)C([S-])=C(O)C1CC1 116014463 573236426 /nfs/dbraw/zinc/23/64/26/573236426.db2.gz DEHNDOSGXKSIBA-LURJTMIESA-N -1 3 174.221 0.437 10 30 ACEEHM COC(=O)[C@@H]([S-])C(=O)C1CC1 116014463 573236436 /nfs/dbraw/zinc/23/64/36/573236436.db2.gz DEHNDOSGXKSIBA-LURJTMIESA-N -1 3 174.221 0.437 10 30 ACEEHM CC[C@H](C)C(=O)C(C#N)=C([O-])CO 308321443 573244526 /nfs/dbraw/zinc/24/45/26/573244526.db2.gz YVNXVRALVHWMLL-NKWVEPMBSA-N -1 3 183.207 0.303 10 30 ACEEHM CC[C@H](C)C([O-])=C(C#N)C(=O)CO 308321443 573244534 /nfs/dbraw/zinc/24/45/34/573244534.db2.gz YVNXVRALVHWMLL-NKWVEPMBSA-N -1 3 183.207 0.303 10 30 ACEEHM N#C[N-]C(=O)[C@H]1CCCCCN1 86075690 573250744 /nfs/dbraw/zinc/25/07/44/573250744.db2.gz IZYJBRLRHMNMCW-SSDOTTSWSA-N -1 3 167.212 0.956 10 30 ACEEHM N#C[N-]C(=O)[C@@H]1CCCCN1 86075945 573250246 /nfs/dbraw/zinc/25/02/46/573250246.db2.gz VVYWMLOOWCWUOQ-LURJTMIESA-N -1 3 153.185 0.566 10 30 ACEEHM CC[C@H](C)C([O-])=C(C#N)C(=O)OC 308322610 573250316 /nfs/dbraw/zinc/25/03/16/573250316.db2.gz ZOMRZKXHZZEFFW-NKWVEPMBSA-N -1 3 183.207 0.914 10 30 ACEEHM CC[C@@H](C)[C@@H](N)C(=O)[N-]C#N 86075939 573250371 /nfs/dbraw/zinc/25/03/71/573250371.db2.gz QHWCZFFHBSCLCW-PHDIDXHHSA-N -1 3 155.201 0.797 10 30 ACEEHM CC(C)C[C@@H](N)C(=O)[N-]C#N 86075748 573250527 /nfs/dbraw/zinc/25/05/27/573250527.db2.gz FTKJLTQQZMLPRU-ZCFIWIBFSA-N -1 3 155.201 0.797 10 30 ACEEHM CCCC[C@H](N)C(=O)[N-]C#N 86075732 573250557 /nfs/dbraw/zinc/25/05/57/573250557.db2.gz YQZPOOCUZHWDCM-LURJTMIESA-N -1 3 155.201 0.941 10 30 ACEEHM CC1=CC(=N/[O-])/C(=N\O)N=C1 105439178 573262753 /nfs/dbraw/zinc/26/27/53/573262753.db2.gz XAEWVWSPDOLJNE-LDFAFZTOSA-N -1 3 153.141 0.635 10 30 ACEEHM CC1=CC(=N/O)/C(=N\[O-])N=C1 105439178 573262758 /nfs/dbraw/zinc/26/27/58/573262758.db2.gz XAEWVWSPDOLJNE-LDFAFZTOSA-N -1 3 153.141 0.635 10 30 ACEEHM N#Cc1ccnc(N)c1[O-] 306601044 573323201 /nfs/dbraw/zinc/32/32/01/573323201.db2.gz JNWTWCNYMBNDLU-UHFFFAOYSA-N -1 3 135.126 0.241 10 30 ACEEHM CCCS(=O)(=O)N(C)CC=N[O-] 714682437 573368951 /nfs/dbraw/zinc/36/89/51/573368951.db2.gz SBSJOICPTXLDLF-UHFFFAOYSA-N -1 3 194.256 0.118 10 30 ACEEHM [N-]=[N+]=Nc1nc(C2=NNCC2)n[n-]1 144145082 573426459 /nfs/dbraw/zinc/42/64/59/573426459.db2.gz ZNXKYUGIINBKAG-UHFFFAOYSA-N -1 3 178.159 0.444 10 30 ACEEHM [N-]=[N+]=Nc1nnc(C2=NNCC2)[n-]1 144145082 573426467 /nfs/dbraw/zinc/42/64/67/573426467.db2.gz ZNXKYUGIINBKAG-UHFFFAOYSA-N -1 3 178.159 0.444 10 30 ACEEHM CCN1CCC[C@H]1C#CC(=O)[O-] 258028904 573426799 /nfs/dbraw/zinc/42/67/99/573426799.db2.gz BXCYBEZXJDJCJO-QMMMGPOBSA-N -1 3 167.208 0.559 10 30 ACEEHM C=C(CCN1CCN(C)CC1)C(=O)[O-] 258028654 573426875 /nfs/dbraw/zinc/42/68/75/573426875.db2.gz OVGMTRWAIXLKHL-UHFFFAOYSA-N -1 3 198.266 0.265 10 30 ACEEHM CCN1CCC[C@@H]1C#CC(=O)[O-] 258028901 573430079 /nfs/dbraw/zinc/43/00/79/573430079.db2.gz BXCYBEZXJDJCJO-MRVPVSSYSA-N -1 3 167.208 0.559 10 30 ACEEHM CCN1CC[C@@H](C#CC(=O)[O-])C1 258023431 573445311 /nfs/dbraw/zinc/44/53/11/573445311.db2.gz BRKVAVICGMJPQN-MRVPVSSYSA-N -1 3 167.208 0.416 10 30 ACEEHM C#C[C@@](N)(Cc1ccccc1)C(=O)[O-] 142587635 573445563 /nfs/dbraw/zinc/44/55/63/573445563.db2.gz MDRSVUQHSGGBCL-LLVKDONJSA-N -1 3 189.214 0.644 10 30 ACEEHM CC1=C([O-])[C@H](C#N)[C@@H](C)CC1=O 142624455 573459646 /nfs/dbraw/zinc/45/96/46/573459646.db2.gz YSTZGRNGCGCXQB-RRKCRQDMSA-N -1 3 165.192 0.940 10 30 ACEEHM CC1=C([O-])C[C@H](C)[C@@H](C#N)C1=O 142624455 573459649 /nfs/dbraw/zinc/45/96/49/573459649.db2.gz YSTZGRNGCGCXQB-RRKCRQDMSA-N -1 3 165.192 0.940 10 30 ACEEHM C[C@@H](O)Cc1nc(C#N)c(C#N)[n-]1 238402703 573459886 /nfs/dbraw/zinc/45/98/86/573459886.db2.gz ALRIZZIQEOQSHS-RXMQYKEDSA-N -1 3 176.179 0.076 10 30 ACEEHM N[C@@H](c1ccccc1)c1cc(=O)o[n-]1 107320909 573503556 /nfs/dbraw/zinc/50/35/56/573503556.db2.gz KZFOFHTXIBYHSD-JTQLQIEISA-N -1 3 190.202 0.989 10 30 ACEEHM CO[C@H](C)c1nnc(CC#N)[n-]1 86591939 573505473 /nfs/dbraw/zinc/50/54/73/573505473.db2.gz BQQZTKYMQRUWAH-RXMQYKEDSA-N -1 3 166.184 0.578 10 30 ACEEHM CO[C@H](C)c1nc(CC#N)n[n-]1 86591939 573505482 /nfs/dbraw/zinc/50/54/82/573505482.db2.gz BQQZTKYMQRUWAH-RXMQYKEDSA-N -1 3 166.184 0.578 10 30 ACEEHM CO[C@H](C)c1n[n-]c(CC#N)n1 86591939 573505489 /nfs/dbraw/zinc/50/54/89/573505489.db2.gz BQQZTKYMQRUWAH-RXMQYKEDSA-N -1 3 166.184 0.578 10 30 ACEEHM O=C([O-])CCC1C=NOC1=O 107326778 573514759 /nfs/dbraw/zinc/51/47/59/573514759.db2.gz AJCGCIQBVIQODN-SCSAIBSYSA-N -1 3 157.125 0.010 10 30 ACEEHM O=C([O-])CCC1C=NOC1=O 107326779 573514653 /nfs/dbraw/zinc/51/46/53/573514653.db2.gz AJCGCIQBVIQODN-BYPYZUCNSA-N -1 3 157.125 0.010 10 30 ACEEHM N#Cc1ncccc1[C@H](N)CC(=O)[O-] 306285603 573523871 /nfs/dbraw/zinc/52/38/71/573523871.db2.gz JRWABWXPONQZIY-SSDOTTSWSA-N -1 3 191.190 0.428 10 30 ACEEHM COc1c(O)ccc([O-])c1C#N 238435348 573542070 /nfs/dbraw/zinc/54/20/70/573542070.db2.gz IQAGQXUISWXQLG-UHFFFAOYSA-N -1 3 165.148 0.978 10 30 ACEEHM C[C@@H]1CCOC(=O)C1=C[O-] 238432704 573567453 /nfs/dbraw/zinc/56/74/53/573567453.db2.gz LPWONDLVUGKDAH-RITPCOANSA-N -1 3 142.154 0.385 10 30 ACEEHM C=C(C)[C@H](C)OC([O-])=NC(N)=O 238456079 573593535 /nfs/dbraw/zinc/59/35/35/573593535.db2.gz VCVOIORZPNQNMD-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C(C)[C@H](C)OC(=O)N=C(N)[O-] 238456079 573593539 /nfs/dbraw/zinc/59/35/39/573593539.db2.gz VCVOIORZPNQNMD-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C(C)[C@H](C)OC(=O)[N-]C(N)=O 238456079 573593545 /nfs/dbraw/zinc/59/35/45/573593545.db2.gz VCVOIORZPNQNMD-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM N#Cc1ccc(CN)c(F)c1C(=O)[O-] 306165538 573597305 /nfs/dbraw/zinc/59/73/05/573597305.db2.gz CDIUUVJTBKSXNT-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM O=Cc1cc(C#CCCO)ccc1[O-] 224418667 573616260 /nfs/dbraw/zinc/61/62/60/573616260.db2.gz LTZLUUDFYNJLSL-UHFFFAOYSA-N -1 3 190.198 0.939 10 30 ACEEHM CC[C@](C)(N)C(=O)[N-]C#N 86808453 573628492 /nfs/dbraw/zinc/62/84/92/573628492.db2.gz OJIPHCAXKIARNM-LURJTMIESA-N -1 3 141.174 0.551 10 30 ACEEHM CCC(N)(CC)C(=O)[N-]C#N 86814203 573632086 /nfs/dbraw/zinc/63/20/86/573632086.db2.gz DGACBXVCKWAMSG-UHFFFAOYSA-N -1 3 155.201 0.941 10 30 ACEEHM C[C@@H](O)[C@H](N)c1cc([O-])ccc1C#N 238454765 573631401 /nfs/dbraw/zinc/63/14/01/573631401.db2.gz IEHAHOMOFMEEMN-LDWIPMOCSA-N -1 3 192.218 0.644 10 30 ACEEHM CN1C(=O)[C@H]([S-])Oc2cccnc21 259537972 573635862 /nfs/dbraw/zinc/63/58/62/573635862.db2.gz QUAVNOYVZCVQBN-QMMMGPOBSA-N -1 3 196.231 0.693 10 30 ACEEHM C[C@H](O)[C@@H](N)c1cc([O-])ccc1C#N 238463582 573643030 /nfs/dbraw/zinc/64/30/30/573643030.db2.gz IEHAHOMOFMEEMN-QUBYGPBYSA-N -1 3 192.218 0.644 10 30 ACEEHM C=C(CN(CC)[C@@H]1CCOC1)C(=O)[O-] 308653568 573647283 /nfs/dbraw/zinc/64/72/83/573647283.db2.gz LZFZRHFGYKLFRV-SECBINFHSA-N -1 3 199.250 0.738 10 30 ACEEHM C[C@H](O)[C@@H](N)c1ccc([O-])cc1C#N 238465994 573651713 /nfs/dbraw/zinc/65/17/13/573651713.db2.gz GSKOUTBQLYEHDM-QUBYGPBYSA-N -1 3 192.218 0.644 10 30 ACEEHM O=CCc1ncc2c([O-])cccn12 258506758 573657461 /nfs/dbraw/zinc/65/74/61/573657461.db2.gz KLIKBWRVZYTDNZ-UHFFFAOYSA-N -1 3 176.175 0.781 10 30 ACEEHM O=C[C@H]1NCCc2cc(F)c([O-])cc21 75643432 573658571 /nfs/dbraw/zinc/65/85/71/573658571.db2.gz BBHWZUZVQMGTJW-SECBINFHSA-N -1 3 195.193 0.917 10 30 ACEEHM C[C@H](CCC#N)[C@H]1NC(=O)[N-]C1=O 238471437 573659417 /nfs/dbraw/zinc/65/94/17/573659417.db2.gz KJKDGAQVCZGZHO-PHDIDXHHSA-N -1 3 181.195 0.134 10 30 ACEEHM O=C[C@@H]1NCCc2ccc([O-])c(F)c21 75643427 573662647 /nfs/dbraw/zinc/66/26/47/573662647.db2.gz ODTCECDNWLGTDE-ZETCQYMHSA-N -1 3 195.193 0.917 10 30 ACEEHM C/C(=N/[O-])c1ccnc(N)n1 238474347 573668347 /nfs/dbraw/zinc/66/83/47/573668347.db2.gz ZEYQESODBAFIGW-WMZJFQQLSA-N -1 3 152.157 0.257 10 30 ACEEHM N#Cc1nc2c([n-]1)CS(=O)C2 259551868 573681555 /nfs/dbraw/zinc/68/15/55/573681555.db2.gz HKFCVGVAXRKMMO-UHFFFAOYSA-N -1 3 167.193 0.044 10 30 ACEEHM CCN([O-])C(=O)[C@@H](N)C(C)(C)C 396434114 573687863 /nfs/dbraw/zinc/68/78/63/573687863.db2.gz XVPNVAUVAZJZLO-ZCFIWIBFSA-N -1 3 174.244 0.598 10 30 ACEEHM CC(C)C[C@@H](N)c1[n-][nH]c(=O)c1C#N 259556415 573687464 /nfs/dbraw/zinc/68/74/64/573687464.db2.gz DRQAZHQLZHPNKI-SSDOTTSWSA-N -1 3 194.238 0.621 10 30 ACEEHM N/C(=N/[O-])c1ncn(CC2CCC2)n1 83842032 573687467 /nfs/dbraw/zinc/68/74/67/573687467.db2.gz DLFOBUKFNGXKGA-UHFFFAOYSA-N -1 3 195.226 0.173 10 30 ACEEHM O=C[C@@H]1NCCc2c(F)cc([O-])cc21 75740970 573690526 /nfs/dbraw/zinc/69/05/26/573690526.db2.gz AMPWWWHITFBVCQ-JTQLQIEISA-N -1 3 195.193 0.917 10 30 ACEEHM O=C[C@H]1NCCc2c1ccc(F)c2[O-] 75794886 573696842 /nfs/dbraw/zinc/69/68/42/573696842.db2.gz ALXYLEDJFKHAIM-SECBINFHSA-N -1 3 195.193 0.917 10 30 ACEEHM O=C[C@@H]1NCCc2c1ccc(F)c2[O-] 75794884 573696427 /nfs/dbraw/zinc/69/64/27/573696427.db2.gz ALXYLEDJFKHAIM-VIFPVBQESA-N -1 3 195.193 0.917 10 30 ACEEHM COc1c([O-])cc(CON)cc1C#N 258100923 573706406 /nfs/dbraw/zinc/70/64/06/573706406.db2.gz OTTAYBCFBWSLPB-UHFFFAOYSA-N -1 3 194.190 0.663 10 30 ACEEHM NC(=O)N([O-])CC#Cc1ccccc1 143004835 573724918 /nfs/dbraw/zinc/72/49/18/573724918.db2.gz WTZIUCDTJNMIIA-UHFFFAOYSA-N -1 3 190.202 0.808 10 30 ACEEHM N#Cc1cc([C@H](N)CO)cc(F)c1[O-] 258108672 573725602 /nfs/dbraw/zinc/72/56/02/573725602.db2.gz PKOFPRNEKNIVMP-MRVPVSSYSA-N -1 3 196.181 0.395 10 30 ACEEHM C[C@@H](C#CC1CC1)N([O-])C(N)=O 143040788 573727770 /nfs/dbraw/zinc/72/77/70/573727770.db2.gz BWSRZUCUIXYVIE-LURJTMIESA-N -1 3 168.196 0.558 10 30 ACEEHM C#Cc1ccc([C@@](C)(N)C(=O)[O-])cc1 238487291 573728209 /nfs/dbraw/zinc/72/82/09/573728209.db2.gz PXYRKANCJYRNJR-LLVKDONJSA-N -1 3 189.214 0.926 10 30 ACEEHM C[C@H](C#CC1CCC1)N([O-])C(N)=O 143058267 573728293 /nfs/dbraw/zinc/72/82/93/573728293.db2.gz LVRGJSABKMYECU-SSDOTTSWSA-N -1 3 182.223 0.948 10 30 ACEEHM Cc1nc(CC#N)c(N)c(=O)[n-]1 259618865 573730884 /nfs/dbraw/zinc/73/08/84/573730884.db2.gz NJKAHCDOOBIDEG-UHFFFAOYSA-N -1 3 164.168 0.139 10 30 ACEEHM C#CCCCOC(=O)c1cn[n-]c1 393558152 573734983 /nfs/dbraw/zinc/73/49/83/573734983.db2.gz YJUJTRZNMWINEQ-UHFFFAOYSA-N -1 3 178.191 0.980 10 30 ACEEHM C[C@H](O)[C@H](N)c1cc([O-])ccc1C#N 238489634 573736196 /nfs/dbraw/zinc/73/61/96/573736196.db2.gz IEHAHOMOFMEEMN-WKEGUHRASA-N -1 3 192.218 0.644 10 30 ACEEHM N#CCCCOC(=O)c1ncn[n-]1 308427110 573738393 /nfs/dbraw/zinc/73/83/93/573738393.db2.gz XRAXPBISPADKHQ-UHFFFAOYSA-N -1 3 180.167 0.265 10 30 ACEEHM N#CCCCOC(=O)c1nnc[n-]1 308427110 573738401 /nfs/dbraw/zinc/73/84/01/573738401.db2.gz XRAXPBISPADKHQ-UHFFFAOYSA-N -1 3 180.167 0.265 10 30 ACEEHM N#CCCCOC(=O)c1nc[n-]n1 308427110 573738406 /nfs/dbraw/zinc/73/84/06/573738406.db2.gz XRAXPBISPADKHQ-UHFFFAOYSA-N -1 3 180.167 0.265 10 30 ACEEHM N#CCCn1cc(Cl)c(=O)[n-]c1=O 238509607 573767505 /nfs/dbraw/zinc/76/75/05/573767505.db2.gz WJDLKVBCBVGHQL-UHFFFAOYSA-N -1 3 199.597 0.104 10 30 ACEEHM Cc1nn(C([O-])=CC#N)cc1N 238509089 573770203 /nfs/dbraw/zinc/77/02/03/573770203.db2.gz PGONRDZEKYPLCL-UHFFFAOYSA-N -1 3 164.168 0.328 10 30 ACEEHM CCC(=O)C(C#N)=C(C)[O-] 100218681 573781072 /nfs/dbraw/zinc/78/10/72/573781072.db2.gz HMSSXRGIQBCDMY-LURJTMIESA-N -1 3 139.154 0.694 10 30 ACEEHM CCC(=O)C(C#N)=C(C)[O-] 100218683 573781118 /nfs/dbraw/zinc/78/11/18/573781118.db2.gz HMSSXRGIQBCDMY-ZCFIWIBFSA-N -1 3 139.154 0.694 10 30 ACEEHM C=C[C@@H]1CCc2nc[n-]c(=O)c21 118469792 573799445 /nfs/dbraw/zinc/79/94/45/573799445.db2.gz VMMDSUGFHNYXQL-ZCFIWIBFSA-N -1 3 162.192 0.986 10 30 ACEEHM N#Cc1cc(CCON)c([O-])cc1O 258128787 573801584 /nfs/dbraw/zinc/80/15/84/573801584.db2.gz RHVDTGCHTLYXDN-UHFFFAOYSA-N -1 3 194.190 0.402 10 30 ACEEHM N#Cc1cc(CCON)c(O)cc1[O-] 258128787 573801589 /nfs/dbraw/zinc/80/15/89/573801589.db2.gz RHVDTGCHTLYXDN-UHFFFAOYSA-N -1 3 194.190 0.402 10 30 ACEEHM CCc1ncc(CO)c(C=NO)c1[O-] 308438884 573802497 /nfs/dbraw/zinc/80/24/97/573802497.db2.gz AVPTZVMYGXKZSJ-UHFFFAOYSA-N -1 3 196.206 0.650 10 30 ACEEHM O=CCNC(=O)Nc1ccccc1[O-] 258132028 573806376 /nfs/dbraw/zinc/80/63/76/573806376.db2.gz LXGGVSMSJHHQML-UHFFFAOYSA-N -1 3 194.190 0.713 10 30 ACEEHM Cc1c(C=NO)[nH]c(=S)[n-]c1=O 238531768 573834538 /nfs/dbraw/zinc/83/45/38/573834538.db2.gz BUTJQWVFJVRVLX-FARCUNLSSA-N -1 3 185.208 0.961 10 30 ACEEHM C[C@]1(c2nc(CC#N)n[n-]2)CCCO1 87229469 573839041 /nfs/dbraw/zinc/83/90/41/573839041.db2.gz PESDHMLLZNVAJY-SECBINFHSA-N -1 3 192.222 0.896 10 30 ACEEHM C[C@]1(c2nnc(CC#N)[n-]2)CCCO1 87229469 573839046 /nfs/dbraw/zinc/83/90/46/573839046.db2.gz PESDHMLLZNVAJY-SECBINFHSA-N -1 3 192.222 0.896 10 30 ACEEHM C[C@]1(c2n[n-]c(CC#N)n2)CCCO1 87229469 573839054 /nfs/dbraw/zinc/83/90/54/573839054.db2.gz PESDHMLLZNVAJY-SECBINFHSA-N -1 3 192.222 0.896 10 30 ACEEHM C[C@@]1(c2nc(CC#N)n[n-]2)CCCO1 87229470 573840214 /nfs/dbraw/zinc/84/02/14/573840214.db2.gz PESDHMLLZNVAJY-VIFPVBQESA-N -1 3 192.222 0.896 10 30 ACEEHM C[C@@]1(c2nnc(CC#N)[n-]2)CCCO1 87229470 573840219 /nfs/dbraw/zinc/84/02/19/573840219.db2.gz PESDHMLLZNVAJY-VIFPVBQESA-N -1 3 192.222 0.896 10 30 ACEEHM C[C@@]1(c2n[n-]c(CC#N)n2)CCCO1 87229470 573840225 /nfs/dbraw/zinc/84/02/25/573840225.db2.gz PESDHMLLZNVAJY-VIFPVBQESA-N -1 3 192.222 0.896 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H](N)[C@@H](C)CC 308451951 573849666 /nfs/dbraw/zinc/84/96/66/573849666.db2.gz DTWOICQNWKLZBM-YUMQZZPRSA-N -1 3 184.239 0.041 10 30 ACEEHM N#Cc1cc(C(=O)[O-])c(CN)cc1F 306348358 573873978 /nfs/dbraw/zinc/87/39/78/573873978.db2.gz GYADPGJKWDBLIM-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM NC1(C#CC2(C(=O)[O-])CCC2)CC1 238553216 573879675 /nfs/dbraw/zinc/87/96/75/573879675.db2.gz QKYWUJUQHLOGOP-UHFFFAOYSA-N -1 3 179.219 0.736 10 30 ACEEHM CC(C)=NNc1[n-][n-]c(=S)[nH+]1 238177699 573880985 /nfs/dbraw/zinc/88/09/85/573880985.db2.gz CTXFQLBPCSPPBU-UHFFFAOYSA-N -1 3 171.229 0.901 10 30 ACEEHM C[C@@H](N)c1ncc(C#N)c(=O)[n-]1 84427680 573893400 /nfs/dbraw/zinc/89/34/00/573893400.db2.gz HBUDFTWECSGLQM-SCSAIBSYSA-N -1 3 164.168 0.074 10 30 ACEEHM CCC#CCCOC([O-])=NC(N)=O 238174531 573897912 /nfs/dbraw/zinc/89/79/12/573897912.db2.gz PJYUKUBKQZAECP-UHFFFAOYSA-N -1 3 184.195 0.595 10 30 ACEEHM CCC#CCCOC(=O)N=C(N)[O-] 238174531 573897918 /nfs/dbraw/zinc/89/79/18/573897918.db2.gz PJYUKUBKQZAECP-UHFFFAOYSA-N -1 3 184.195 0.595 10 30 ACEEHM CCC#CCCOC(=O)[N-]C(N)=O 238174531 573897920 /nfs/dbraw/zinc/89/79/20/573897920.db2.gz PJYUKUBKQZAECP-UHFFFAOYSA-N -1 3 184.195 0.595 10 30 ACEEHM COC(OC)C([O-])=CC=O 205791212 573904223 /nfs/dbraw/zinc/90/42/23/573904223.db2.gz FHLFKGSHGBOZOB-ARJAWSKDSA-N -1 3 146.142 0.246 10 30 ACEEHM COC(OC)C(=O)C=C[O-] 205791212 573904229 /nfs/dbraw/zinc/90/42/29/573904229.db2.gz FHLFKGSHGBOZOB-ARJAWSKDSA-N -1 3 146.142 0.246 10 30 ACEEHM N#Cc1nc2ccc(CO)cc2[n-]1 306799463 573909228 /nfs/dbraw/zinc/90/92/28/573909228.db2.gz FWEXETYYWKIEKY-UHFFFAOYSA-N -1 3 173.175 0.927 10 30 ACEEHM N#Cc1nc2cc(CO)ccc2[n-]1 306799463 573909235 /nfs/dbraw/zinc/90/92/35/573909235.db2.gz FWEXETYYWKIEKY-UHFFFAOYSA-N -1 3 173.175 0.927 10 30 ACEEHM CC(=O)[C@@]1([S-])CCO[C@]1(C)O 238185919 573918902 /nfs/dbraw/zinc/91/89/02/573918902.db2.gz YFKCLWLEYUKXIR-BQBZGAKWSA-N -1 3 176.237 0.373 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])C1(C)CCC1 686132222 573922923 /nfs/dbraw/zinc/92/29/23/573922923.db2.gz ZUSLZAYQTHFSBJ-QMMMGPOBSA-N -1 3 181.235 0.853 10 30 ACEEHM N#Cc1cc(F)c(CN)c(C(=O)[O-])c1 306195598 573930476 /nfs/dbraw/zinc/93/04/76/573930476.db2.gz IONCWKXWCYBRSC-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM C=CC(C)(C)OC([O-])=NC(N)=O 238197339 573933060 /nfs/dbraw/zinc/93/30/60/573933060.db2.gz OXICIYVSVOJPNL-UHFFFAOYSA-N -1 3 172.184 0.756 10 30 ACEEHM C=CC(C)(C)OC(=O)N=C(N)[O-] 238197339 573933066 /nfs/dbraw/zinc/93/30/66/573933066.db2.gz OXICIYVSVOJPNL-UHFFFAOYSA-N -1 3 172.184 0.756 10 30 ACEEHM C=CC(C)(C)OC(=O)[N-]C(N)=O 238197339 573933069 /nfs/dbraw/zinc/93/30/69/573933069.db2.gz OXICIYVSVOJPNL-UHFFFAOYSA-N -1 3 172.184 0.756 10 30 ACEEHM N#Cc1ccc(C(=O)[O-])c(O)c1CN 306197333 573938367 /nfs/dbraw/zinc/93/83/67/573938367.db2.gz MRPWKXSKMCURQF-UHFFFAOYSA-N -1 3 192.174 0.421 10 30 ACEEHM N#Cc1c(CN)ccc(C(=O)[O-])c1F 306379238 573938415 /nfs/dbraw/zinc/93/84/15/573938415.db2.gz HWZKZUGVJVAUFC-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM CN1CCC[C@@H](C#CC(=O)[O-])C1 258187025 573942577 /nfs/dbraw/zinc/94/25/77/573942577.db2.gz MIEHEQPMQQHOGA-QMMMGPOBSA-N -1 3 167.208 0.416 10 30 ACEEHM CC(=N[O-])c1c[nH]c(=O)[nH]c1=O 103912743 573942882 /nfs/dbraw/zinc/94/28/82/573942882.db2.gz UDHCVAJUUVCYHW-YCRREMRBSA-N -1 3 169.140 0.086 10 30 ACEEHM CC(=NO)c1c[nH]c(=O)[n-]c1=O 103912743 573942887 /nfs/dbraw/zinc/94/28/87/573942887.db2.gz UDHCVAJUUVCYHW-YCRREMRBSA-N -1 3 169.140 0.086 10 30 ACEEHM CN1CCC[C@H](C#CC(=O)[O-])C1 258187022 573947081 /nfs/dbraw/zinc/94/70/81/573947081.db2.gz MIEHEQPMQQHOGA-MRVPVSSYSA-N -1 3 167.208 0.416 10 30 ACEEHM C=C(C)C(=O)c1cnn[n-]1 87598396 573968137 /nfs/dbraw/zinc/96/81/37/573968137.db2.gz JRKDYBMKDOYJRM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM C=C(C)C(=O)c1c[n-]nn1 87598396 573968140 /nfs/dbraw/zinc/96/81/40/573968140.db2.gz JRKDYBMKDOYJRM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM C=C(C)C(=O)c1cn[n-]n1 87598396 573968147 /nfs/dbraw/zinc/96/81/47/573968147.db2.gz JRKDYBMKDOYJRM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM Cc1cn2c([O-])c(CC#N)nc2[nH]1 259590389 573972358 /nfs/dbraw/zinc/97/23/58/573972358.db2.gz FZDOMJVLXFMCIA-UHFFFAOYSA-N -1 3 176.179 0.743 10 30 ACEEHM CCC[C@H]1CC(=C[O-])C(=O)O1 238229758 573972544 /nfs/dbraw/zinc/97/25/44/573972544.db2.gz MROMRWSETZTXTD-RQJHMYQMSA-N -1 3 156.181 0.917 10 30 ACEEHM O=C1C[C@@H]2CCC[C@H]2N1[O-] 17902333 573979640 /nfs/dbraw/zinc/97/96/40/573979640.db2.gz FAWUHNAXMNWASP-NTSWFWBYSA-N -1 3 141.170 0.777 10 30 ACEEHM O=C1C[C@H]2CCC[C@H]2N1[O-] 17902331 573980015 /nfs/dbraw/zinc/98/00/15/573980015.db2.gz FAWUHNAXMNWASP-PHDIDXHHSA-N -1 3 141.170 0.777 10 30 ACEEHM C[C@H](O)Cc1cc(C#N)c(O)cc1[O-] 258194229 573980287 /nfs/dbraw/zinc/98/02/87/573980287.db2.gz XQIFQTQJKMGLDU-LURJTMIESA-N -1 3 193.202 0.893 10 30 ACEEHM C[C@H](O)Cc1cc(C#N)c([O-])cc1O 258194229 573980292 /nfs/dbraw/zinc/98/02/92/573980292.db2.gz XQIFQTQJKMGLDU-LURJTMIESA-N -1 3 193.202 0.893 10 30 ACEEHM CCCc1nc(/C(N)=N/[O-])co1 238225610 573983852 /nfs/dbraw/zinc/98/38/52/573983852.db2.gz PLQICUXCPUTNHN-UHFFFAOYSA-N -1 3 169.184 0.722 10 30 ACEEHM CCCC/C(CO)=N/[O-] 238234003 573993114 /nfs/dbraw/zinc/99/31/14/573993114.db2.gz PIXLFOQMIUWYRQ-SREVYHEPSA-N -1 3 131.175 0.999 10 30 ACEEHM CC[C@@](C)(C#N)NC(=O)c1c[n-]nn1 82303850 574006843 /nfs/dbraw/zinc/00/68/43/574006843.db2.gz XDFQFVAPAFWKEB-QMMMGPOBSA-N -1 3 193.210 0.227 10 30 ACEEHM CC[C@@](C)(C#N)NC(=O)c1cnn[n-]1 82303850 574006849 /nfs/dbraw/zinc/00/68/49/574006849.db2.gz XDFQFVAPAFWKEB-QMMMGPOBSA-N -1 3 193.210 0.227 10 30 ACEEHM CC[C@@](C)(C#N)NC(=O)c1cn[n-]n1 82303850 574006856 /nfs/dbraw/zinc/00/68/56/574006856.db2.gz XDFQFVAPAFWKEB-QMMMGPOBSA-N -1 3 193.210 0.227 10 30 ACEEHM NC1=CC(=O)c2c([O-])cccc2C1=O 104493189 574009225 /nfs/dbraw/zinc/00/92/25/574009225.db2.gz XONWLAUKUDVKBE-UHFFFAOYSA-N -1 3 189.170 0.614 10 30 ACEEHM N#Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1[O-] 220807480 574011620 /nfs/dbraw/zinc/01/16/20/574011620.db2.gz OIQPTTOHMLDAGH-MRVPVSSYSA-N -1 3 192.174 0.348 10 30 ACEEHM O=C([O-])CO/N=C1/CCN2CCC[C@H]12 123397852 574013256 /nfs/dbraw/zinc/01/32/56/574013256.db2.gz IDZRHUPZUWZMNN-FBHKUJJOSA-N -1 3 198.222 0.312 10 30 ACEEHM N#CCc1cccc([C@@H](N)C(=O)[O-])c1 104498355 574014516 /nfs/dbraw/zinc/01/45/16/574014516.db2.gz DVINBOICUUKRFV-SECBINFHSA-N -1 3 190.202 0.837 10 30 ACEEHM N#CCc1ccccc1[C@@H](N)C(=O)[O-] 104498346 574014734 /nfs/dbraw/zinc/01/47/34/574014734.db2.gz HZJYQNMCUQKTJU-SECBINFHSA-N -1 3 190.202 0.837 10 30 ACEEHM N#CC[C@@H](N)c1ccc([O-])cn1 104518538 574025576 /nfs/dbraw/zinc/02/55/76/574025576.db2.gz DTYAREBCFHNNTL-SSDOTTSWSA-N -1 3 163.180 0.701 10 30 ACEEHM C=CC[C@H](C(=O)[O-])N1CC=CC1 128104499 574028302 /nfs/dbraw/zinc/02/83/02/574028302.db2.gz RFHJFBUUUAISAA-MRVPVSSYSA-N -1 3 167.208 0.888 10 30 ACEEHM CC(C)(C#N)CN1CC[C@@H](C(=O)[O-])C1 405139663 574029823 /nfs/dbraw/zinc/02/98/23/574029823.db2.gz RKMKMUZBLRHDNQ-MRVPVSSYSA-N -1 3 196.250 0.943 10 30 ACEEHM C=CCN1CCC[C@@](O)(CC(=O)[O-])C1 259295021 574038692 /nfs/dbraw/zinc/03/86/92/574038692.db2.gz UTFRHRDSKYNZPO-SNVBAGLBSA-N -1 3 199.250 0.474 10 30 ACEEHM O=CC(=C[O-])c1cccnc1 113199025 574047773 /nfs/dbraw/zinc/04/77/73/574047773.db2.gz IXXVCROJEDEHFS-UHFFFAOYSA-N -1 3 149.149 0.563 10 30 ACEEHM C=CCO[N-]C(=O)C#CC 1158208440 760800756 /nfs/dbraw/zinc/80/07/56/760800756.db2.gz HQXCQGSOESAUEJ-UHFFFAOYSA-N -1 3 139.154 0.244 10 30 ACEEHM C=CCO[N-]C(=O)Cc1ccncc1 1158208248 760800913 /nfs/dbraw/zinc/80/09/13/760800913.db2.gz CHZUDMTVLODNBA-UHFFFAOYSA-N -1 3 192.218 0.858 10 30 ACEEHM Cc1cccc(C(=O)C(=O)N[O-])c1 1182281550 761533146 /nfs/dbraw/zinc/53/31/46/761533146.db2.gz PVKOOKCOLXWZNB-UHFFFAOYSA-N -1 3 179.175 0.683 10 30 ACEEHM O=C(N[O-])c1ncc(Cl)cn1 1182281613 761534231 /nfs/dbraw/zinc/53/42/31/761534231.db2.gz SMLQXVGGEKVSHU-UHFFFAOYSA-N -1 3 173.559 0.249 10 30 ACEEHM C=CCON=C([O-])Nc1nc(C)no1 1202563003 761825495 /nfs/dbraw/zinc/82/54/95/761825495.db2.gz AHZYOVFFADCYNO-UHFFFAOYSA-N -1 3 198.182 0.617 10 30 ACEEHM C=CCO[N-]C(=O)Nc1nc(C)no1 1202563003 761825497 /nfs/dbraw/zinc/82/54/97/761825497.db2.gz AHZYOVFFADCYNO-UHFFFAOYSA-N -1 3 198.182 0.617 10 30 ACEEHM C1CCNC(=[NH+][N-]c2nnn[n-]2)CC1 306165839 1424600638 /nfs/dbraw/zinc/60/06/38/1424600638.db2.gz INQPTPYNLXAURT-UHFFFAOYSA-N -1 3 195.230 0.089 10 30 ACEEHM N#CCCC[N-]S(=O)(=O)C(F)F 54138521 1169095453 /nfs/dbraw/zinc/09/54/53/1169095453.db2.gz YTJHEQPQESYXOH-UHFFFAOYSA-N -1 3 198.194 0.432 10 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MQZJHKZHVRXLLH-UHFFFAOYSA-N -1 3 197.206 0.542 10 30 ACEEHM C=CCO[N-]C(=O)CCC(C)=O 395637372 1169654129 /nfs/dbraw/zinc/65/41/29/1169654129.db2.gz IFSYLZWEQPPOGP-UHFFFAOYSA-N -1 3 171.196 0.589 10 30 ACEEHM Cc1cccc([O-])c1C(=O)NCC#N 606261788 1169692467 /nfs/dbraw/zinc/69/24/67/1169692467.db2.gz BPPSGYADGUWYHF-UHFFFAOYSA-N -1 3 190.202 0.954 10 30 ACEEHM C=CCS(=O)(=O)[N-]CC(C)(F)F 710975666 1169729032 /nfs/dbraw/zinc/72/90/32/1169729032.db2.gz HFKSWRSPVTXHFX-UHFFFAOYSA-N -1 3 199.222 0.747 10 30 ACEEHM C=CCS(=O)(=O)[N-]CC(F)F 711063771 1169730394 /nfs/dbraw/zinc/73/03/94/1169730394.db2.gz BQKWXYJHHPWTHN-UHFFFAOYSA-N -1 3 185.195 0.357 10 30 ACEEHM C=CCS(=O)(=O)[N-]c1ccnnc1 711177801 1169731358 /nfs/dbraw/zinc/73/13/58/1169731358.db2.gz SDYJDRJYVUCDIO-UHFFFAOYSA-N -1 3 199.235 0.404 10 30 ACEEHM N#CCCCCC(=O)[N-]OCCO 1261549433 1170114298 /nfs/dbraw/zinc/11/42/98/1170114298.db2.gz UGEQKDKCLDCASY-UHFFFAOYSA-N -1 3 186.211 0.110 10 30 ACEEHM C=C(CO)C(=O)[N-]OCC(F)(F)F 1294603720 1170175100 /nfs/dbraw/zinc/17/51/00/1170175100.db2.gz YMENPPMLOZUEMR-UHFFFAOYSA-N -1 3 199.128 0.145 10 30 ACEEHM COCCCO[N-]C(=O)C#CC1CC1 1297544750 1170176852 /nfs/dbraw/zinc/17/68/52/1170176852.db2.gz RTEIPBKVBRNRJM-UHFFFAOYSA-N -1 3 197.234 0.484 10 30 ACEEHM C=CCCO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1301636140 1170177827 /nfs/dbraw/zinc/17/78/27/1170177827.db2.gz VVMOSCWMRXCMSW-HTQZYQBOSA-N -1 3 180.207 0.770 10 30 ACEEHM C=C(C)CO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1300219350 1170178674 /nfs/dbraw/zinc/17/86/74/1170178674.db2.gz BUIRJDKEQNVFTN-HTQZYQBOSA-N -1 3 180.207 0.770 10 30 ACEEHM C=C(CC)C(=O)Nc1nnc(OC)[n-]1 1348186955 1170500650 /nfs/dbraw/zinc/50/06/50/1170500650.db2.gz BRVVRDJDJHRFKK-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM C=C(CC)C(=O)Nc1n[n-]c(OC)n1 1348186955 1170500655 /nfs/dbraw/zinc/50/06/55/1170500655.db2.gz BRVVRDJDJHRFKK-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM C=C(CC)C(=O)Nc1nc(OC)n[n-]1 1348186955 1170500660 /nfs/dbraw/zinc/50/06/60/1170500660.db2.gz BRVVRDJDJHRFKK-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM C=C(CC)C(=O)N[C@H]1CCN([O-])C1=O 1348654609 1170503845 /nfs/dbraw/zinc/50/38/45/1170503845.db2.gz ORUYJODYTPWZBV-ZETCQYMHSA-N -1 3 198.222 0.059 10 30 ACEEHM C=C(CC)C(=O)N[C@@H]1CCN([O-])C1=O 1348654608 1170504323 /nfs/dbraw/zinc/50/43/23/1170504323.db2.gz ORUYJODYTPWZBV-SSDOTTSWSA-N -1 3 198.222 0.059 10 30 ACEEHM C=CCN(C)C(=O)c1cc(=O)[n-]cn1 1448023523 1170568586 /nfs/dbraw/zinc/56/85/86/1170568586.db2.gz NFBIYLHTJGKLKM-UHFFFAOYSA-N -1 3 193.206 0.440 10 30 ACEEHM C=CCO[N-]C(=O)CCc1c[nH]cn1 1449661720 1170568851 /nfs/dbraw/zinc/56/88/51/1170568851.db2.gz ZQFWNCZTGWVRMP-UHFFFAOYSA-N -1 3 195.222 0.576 10 30 ACEEHM CC#CC(=O)[N-]OC1CCC1 1449804901 1170569042 /nfs/dbraw/zinc/56/90/42/1170569042.db2.gz YTJIKXZVFOZNPI-UHFFFAOYSA-N -1 3 153.181 0.610 10 30 ACEEHM C=CCO[N-]C(=O)Cc1[nH]cnc1C 1449656583 1170570617 /nfs/dbraw/zinc/57/06/17/1170570617.db2.gz MXRPKTJHXSAJEK-UHFFFAOYSA-N -1 3 195.222 0.494 10 30 ACEEHM C=CCO[N-]C(=O)Cc1nc[nH]c1C 1449656583 1170570622 /nfs/dbraw/zinc/57/06/22/1170570622.db2.gz MXRPKTJHXSAJEK-UHFFFAOYSA-N -1 3 195.222 0.494 10 30 ACEEHM CC(C)O[N-]C(=O)[C@@H]1C[C@@H]1C#N 1450277972 1170570743 /nfs/dbraw/zinc/57/07/43/1170570743.db2.gz WTIADVDZEPVCBO-RNFRBKRXSA-N -1 3 168.196 0.602 10 30 ACEEHM C=C(C)CNC(=O)c1cc(=O)[n-]cn1 1467299575 1170590014 /nfs/dbraw/zinc/59/00/14/1170590014.db2.gz VFKCGTDMOZQHIO-UHFFFAOYSA-N -1 3 193.206 0.488 10 30 ACEEHM COc1cnc(F)c(C(=O)[N-]O)c1 1472484496 1170591427 /nfs/dbraw/zinc/59/14/27/1170591427.db2.gz DROGBDDQKSZBCH-UHFFFAOYSA-N -1 3 186.142 0.348 10 30 ACEEHM C#CC(=O)NCc1c([O-])cccc1F 1472623316 1170593391 /nfs/dbraw/zinc/59/33/91/1170593391.db2.gz UUHRQVMDZTUDNP-UHFFFAOYSA-N -1 3 193.177 0.781 10 30 ACEEHM CCO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1540568250 1170646290 /nfs/dbraw/zinc/64/62/90/1170646290.db2.gz UWZZHPWWUFDGLV-PHDIDXHHSA-N -1 3 154.169 0.214 10 30 ACEEHM CO[N-]C(=O)C#Cc1cccs1 1540735076 1170647217 /nfs/dbraw/zinc/64/72/17/1170647217.db2.gz HHSKJCBSAXIPJS-UHFFFAOYSA-N 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1170829888 /nfs/dbraw/zinc/82/98/88/1170829888.db2.gz FNDMAXRYUWSEPN-HTQZYQBOSA-N -1 3 198.222 0.230 10 30 ACEEHM C=CCO[N-]C(=O)CCCCCO 1624259065 1170832621 /nfs/dbraw/zinc/83/26/21/1170832621.db2.gz BFNGMHWQHNWXRS-UHFFFAOYSA-N -1 3 187.239 0.773 10 30 ACEEHM CO[N-]C(=O)Cc1ccc(C#N)nc1 1625151293 1170835281 /nfs/dbraw/zinc/83/52/81/1170835281.db2.gz HHEOJHWKBJCVFT-UHFFFAOYSA-N -1 3 191.190 0.173 10 30 ACEEHM C=C(C)CNC(=O)c1cnncc1[O-] 1625647219 1170835738 /nfs/dbraw/zinc/83/57/38/1170835738.db2.gz IACJBHYPMHOIGG-UHFFFAOYSA-N -1 3 193.206 0.488 10 30 ACEEHM C=CCO[N-]C(=O)C[C@@H]1CCOC1 1627703632 1170838442 /nfs/dbraw/zinc/83/84/42/1170838442.db2.gz JJBJMHDHFZAPSA-QMMMGPOBSA-N -1 3 185.223 0.647 10 30 ACEEHM N#C[C@H]1C[C@H]1C(=O)[N-]OC1CCC1 1627852026 1170839345 /nfs/dbraw/zinc/83/93/45/1170839345.db2.gz FOPYLDRCTCIAOH-HTRCEHHLSA-N -1 3 180.207 0.746 10 30 ACEEHM C=CCO[N-]C(=O)CCc1ncc[nH]1 1627703525 1170840123 /nfs/dbraw/zinc/84/01/23/1170840123.db2.gz DSDYJXXLJATQFD-UHFFFAOYSA-N -1 3 195.222 0.576 10 30 ACEEHM CCO[N-]C(=O)C#CC1CC1 1629218211 1170841943 /nfs/dbraw/zinc/84/19/43/1170841943.db2.gz JFEGVPVEMSYGCL-UHFFFAOYSA-N -1 3 153.181 0.468 10 30 ACEEHM C#CCO[N-]C(=O)CCCCCO 1629149814 1170843345 /nfs/dbraw/zinc/84/33/45/1170843345.db2.gz FLCQQPMHFFTFHB-UHFFFAOYSA-N -1 3 185.223 0.220 10 30 ACEEHM COCCO[N-]C(=O)C#CC1CC1 1634618469 1170846891 /nfs/dbraw/zinc/84/68/91/1170846891.db2.gz UJLQSRZIASPHHQ-UHFFFAOYSA-N -1 3 183.207 0.094 10 30 ACEEHM CC(C)(CO)O[N-]C(=O)C#CC1CC1 1635815866 1170851623 /nfs/dbraw/zinc/85/16/23/1170851623.db2.gz YWFMXLIUWRHBRK-UHFFFAOYSA-N -1 3 197.234 0.219 10 30 ACEEHM O=C(N[O-])c1ocnc1C(F)(F)F 1638128359 1170855231 /nfs/dbraw/zinc/85/52/31/1170855231.db2.gz RIEBLMKYFHZSND-UHFFFAOYSA-N -1 3 196.084 0.812 10 30 ACEEHM N#C[C@H]1C[C@H]1C(=O)[N-]OCCC1CC1 1641447242 1170858097 /nfs/dbraw/zinc/85/80/97/1170858097.db2.gz VCZGWCZPJQQEDN-RKDXNWHRSA-N -1 3 194.234 0.994 10 30 ACEEHM C#CC(=O)[N-]OCc1cccc(C)n1 1641749152 1170861312 /nfs/dbraw/zinc/86/13/12/1170861312.db2.gz VXBXNCPZRSKPLJ-UHFFFAOYSA-N -1 3 190.202 0.571 10 30 ACEEHM CCCCN([O-])C(=O)C#CCOC 1641870265 1170862005 /nfs/dbraw/zinc/86/20/05/1170862005.db2.gz GHYMULLLFJAZPY-UHFFFAOYSA-N -1 3 185.223 0.654 10 30 ACEEHM N#C[C@H]1C[C@H]1C(=O)[N-]OCC1CCC1 1645918072 1170880440 /nfs/dbraw/zinc/88/04/40/1170880440.db2.gz WLGQPGRFRDSIMG-RKDXNWHRSA-N -1 3 194.234 0.994 10 30 ACEEHM CC(=O)c1ccc(C(=O)NO)cc1[O-] 1654192050 1170914986 /nfs/dbraw/zinc/91/49/86/1170914986.db2.gz UWEPOSWRKYPTTP-UHFFFAOYSA-N -1 3 195.174 0.714 10 30 ACEEHM C=CCO[N-]C(=O)Nc1ncccn1 1673247955 1170957877 /nfs/dbraw/zinc/95/78/77/1170957877.db2.gz BEHMMRNFUXBNGG-UHFFFAOYSA-N -1 3 194.194 0.716 10 30 ACEEHM C#C[C@@H](C)N[C@@H](C(=O)[O-])C1CC1 235222689 571674940 /nfs/dbraw/zinc/67/49/40/571674940.db2.gz LQKFGHABGYJBEL-HTRCEHHLSA-N -1 3 167.208 0.461 10 30 ACEEHM N#CCCCCN1CC(C(=O)[O-])C1 70569829 571697325 /nfs/dbraw/zinc/69/73/25/571697325.db2.gz RGQIFNNYNMRCCI-UHFFFAOYSA-N -1 3 182.223 0.697 10 30 ACEEHM C=C(CCC)[C@@H](N)C(=O)[O-] 13354887 571698026 /nfs/dbraw/zinc/69/80/26/571698026.db2.gz ZJMPUKNPMYTOOX-ZCFIWIBFSA-N -1 3 143.186 0.755 10 30 endogenous,in-man ACEEHM C[C@H](C#N)CN[C@H](C)CCC(=O)[O-] 70633576 571708934 /nfs/dbraw/zinc/70/89/34/571708934.db2.gz IKGUBGJLGRRIFG-HTQZYQBOSA-N -1 3 184.239 0.989 10 30 ACEEHM C[C@@H](C#N)CN[C@H](C)CCC(=O)[O-] 70633573 571709683 /nfs/dbraw/zinc/70/96/83/571709683.db2.gz IKGUBGJLGRRIFG-JGVFFNPUSA-N -1 3 184.239 0.989 10 30 ACEEHM C[C@@H](CCC(=O)[O-])NC[C@@H](C)C#N 70633570 571709748 /nfs/dbraw/zinc/70/97/48/571709748.db2.gz IKGUBGJLGRRIFG-YUMQZZPRSA-N -1 3 184.239 0.989 10 30 ACEEHM C[C@@H](CCC(=O)[O-])NCCC#N 70633229 571710321 /nfs/dbraw/zinc/71/03/21/571710321.db2.gz MVUICHIUXKNQBB-ZETCQYMHSA-N -1 3 170.212 0.743 10 30 ACEEHM C[C@H](C#N)CN[C@@H](C)CCC(=O)[O-] 70633575 571710536 /nfs/dbraw/zinc/71/05/36/571710536.db2.gz IKGUBGJLGRRIFG-SFYZADRCSA-N -1 3 184.239 0.989 10 30 ACEEHM C[C@H](CCC(=O)[O-])NCCC#N 70633230 571710886 /nfs/dbraw/zinc/71/08/86/571710886.db2.gz MVUICHIUXKNQBB-SSDOTTSWSA-N -1 3 170.212 0.743 10 30 ACEEHM N#CCc1cnc2oc(=O)[n-]c2c1 214091826 571714175 /nfs/dbraw/zinc/71/41/75/571714175.db2.gz SEEIKVVWMHLRKR-UHFFFAOYSA-N -1 3 175.147 0.582 10 30 ACEEHM COC(=O)c1ccc(C#N)n1[O-] 165387253 571721358 /nfs/dbraw/zinc/72/13/58/571721358.db2.gz HZLQRFYJXASLKK-UHFFFAOYSA-N -1 3 166.136 0.384 10 30 ACEEHM CCc1nc(C)c(CC#N)c(=O)[n-]1 214149888 571722796 /nfs/dbraw/zinc/72/27/96/571722796.db2.gz VLQTXQVSRXHCIX-UHFFFAOYSA-N -1 3 177.207 0.707 10 30 ACEEHM CC(C)c1nc[n-]c(=O)c1CC#N 214149375 571722912 /nfs/dbraw/zinc/72/29/12/571722912.db2.gz XXGUTFQMBWCSFN-UHFFFAOYSA-N -1 3 177.207 0.959 10 30 ACEEHM CC(C)c1ncc(CC#N)c(=O)[n-]1 214150051 571723509 /nfs/dbraw/zinc/72/35/09/571723509.db2.gz OWITZXAMOTUQAM-UHFFFAOYSA-N -1 3 177.207 0.959 10 30 ACEEHM CCO[C@@H](C)c1nnc(CC#N)[n-]1 70833804 571729510 /nfs/dbraw/zinc/72/95/10/571729510.db2.gz ADFABZFDJHTULC-LURJTMIESA-N -1 3 180.211 0.968 10 30 ACEEHM CCO[C@@H](C)c1nc(CC#N)n[n-]1 70833804 571729511 /nfs/dbraw/zinc/72/95/11/571729511.db2.gz ADFABZFDJHTULC-LURJTMIESA-N -1 3 180.211 0.968 10 30 ACEEHM CCO[C@@H](C)c1n[n-]c(CC#N)n1 70833804 571729513 /nfs/dbraw/zinc/72/95/13/571729513.db2.gz ADFABZFDJHTULC-LURJTMIESA-N -1 3 180.211 0.968 10 30 ACEEHM CCO[C@H](C)c1nnc(CC#N)[n-]1 70833805 571730108 /nfs/dbraw/zinc/73/01/08/571730108.db2.gz ADFABZFDJHTULC-ZCFIWIBFSA-N -1 3 180.211 0.968 10 30 ACEEHM CCO[C@H](C)c1nc(CC#N)n[n-]1 70833805 571730115 /nfs/dbraw/zinc/73/01/15/571730115.db2.gz ADFABZFDJHTULC-ZCFIWIBFSA-N -1 3 180.211 0.968 10 30 ACEEHM CCO[C@H](C)c1n[n-]c(CC#N)n1 70833805 571730119 /nfs/dbraw/zinc/73/01/19/571730119.db2.gz ADFABZFDJHTULC-ZCFIWIBFSA-N -1 3 180.211 0.968 10 30 ACEEHM N#C[C@H]1CCc2n[n-]nc21 24383563 571736244 /nfs/dbraw/zinc/73/62/44/571736244.db2.gz MKWVGGOGWOGVDG-SCSAIBSYSA-N -1 3 134.142 0.358 10 30 ACEEHM N#C[C@@H]1CCc2nn[n-]c21 24383560 571735557 /nfs/dbraw/zinc/73/55/57/571735557.db2.gz MKWVGGOGWOGVDG-BYPYZUCNSA-N -1 3 134.142 0.358 10 30 ACEEHM N#C[C@@H]1CCc2[n-]nnc21 24383560 571735561 /nfs/dbraw/zinc/73/55/61/571735561.db2.gz MKWVGGOGWOGVDG-BYPYZUCNSA-N -1 3 134.142 0.358 10 30 ACEEHM N#C[C@@H]1CCc2n[n-]nc21 24383560 571735565 /nfs/dbraw/zinc/73/55/65/571735565.db2.gz MKWVGGOGWOGVDG-BYPYZUCNSA-N -1 3 134.142 0.358 10 30 ACEEHM N#C[C@H]1CCc2nn[n-]c21 24383563 571736239 /nfs/dbraw/zinc/73/62/39/571736239.db2.gz MKWVGGOGWOGVDG-SCSAIBSYSA-N -1 3 134.142 0.358 10 30 ACEEHM N#C[C@H]1CCc2[n-]nnc21 24383563 571736242 /nfs/dbraw/zinc/73/62/42/571736242.db2.gz MKWVGGOGWOGVDG-SCSAIBSYSA-N -1 3 134.142 0.358 10 30 ACEEHM C=CCn1cc([C@H](N)C(=O)[O-])cn1 214260889 571739492 /nfs/dbraw/zinc/73/94/92/571739492.db2.gz UJWBKTQBFVZIRT-ZETCQYMHSA-N -1 3 181.195 0.154 10 30 ACEEHM N#CCc1ccc(-c2nnn[n-]2)cc1 214401711 571752415 /nfs/dbraw/zinc/75/24/15/571752415.db2.gz LQCCXHRLPAPMAF-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1ccc(-c2nn[n-]n2)cc1 214401711 571752420 /nfs/dbraw/zinc/75/24/20/571752420.db2.gz LQCCXHRLPAPMAF-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM Cc1nc(=O)[n-]c(CC#N)c1Cl 214359711 571753159 /nfs/dbraw/zinc/75/31/59/571753159.db2.gz YJQHLRCWPHFYFQ-UHFFFAOYSA-N -1 3 183.598 0.798 10 30 ACEEHM O=C1CN(N=C2CCCCC2)C(=O)[N-]1 205071094 571753654 /nfs/dbraw/zinc/75/36/54/571753654.db2.gz APVGJCKHPYNWPX-UHFFFAOYSA-N -1 3 195.222 0.858 10 30 ACEEHM N#Cc1[n-]ccc(=O)c1O 141454032 571754261 /nfs/dbraw/zinc/75/42/61/571754261.db2.gz GYOXXAKKADVMNL-UHFFFAOYSA-N -1 3 136.110 0.364 10 30 ACEEHM O=C(CCc1ccc[nH]1)N[O-] 205102346 571757399 /nfs/dbraw/zinc/75/73/99/571757399.db2.gz UBCGDEZSJBZSBD-UHFFFAOYSA-N -1 3 154.169 0.453 10 30 ACEEHM CC[C@@H](O)/C(C)=N/[O-] 205168746 571757609 /nfs/dbraw/zinc/75/76/09/571757609.db2.gz RTKQQXIIGXNJBY-YWSOBTQUSA-N -1 3 117.148 0.607 10 30 ACEEHM N#CNC(=N)Nc1cccc([O-])c1 205162142 571758359 /nfs/dbraw/zinc/75/83/59/571758359.db2.gz MGELTGYKGCDXNW-UHFFFAOYSA-N -1 3 176.179 0.409 10 30 ACEEHM Cn1[n-]ccc1=NN=C1CCOC1 379362237 571761573 /nfs/dbraw/zinc/76/15/73/571761573.db2.gz GWJRBOPENTZSDJ-UHFFFAOYSA-N -1 3 180.211 0.030 10 30 ACEEHM N#CC1Cc2n[n-]nc2C1 18431925 571768543 /nfs/dbraw/zinc/76/85/43/571768543.db2.gz XQSQUGCGGOQIKE-UHFFFAOYSA-N -1 3 134.142 0.043 10 30 ACEEHM CCn1cnc([O-])c1C#N 19040840 571768786 /nfs/dbraw/zinc/76/87/86/571768786.db2.gz NNXKFOJHHBLCAF-UHFFFAOYSA-N -1 3 137.142 0.480 10 30 ACEEHM N#Cc1ncn(C2CC2)c1[O-] 18589745 571768893 /nfs/dbraw/zinc/76/88/93/571768893.db2.gz PHJHIIAXLHHGGY-UHFFFAOYSA-N -1 3 149.153 0.795 10 30 ACEEHM CCC(=O)N(C)[O-] 1482804 571771043 /nfs/dbraw/zinc/77/10/43/571771043.db2.gz MQQVEFUFSUQVBA-UHFFFAOYSA-N -1 3 103.121 0.244 10 30 ACEEHM CC1=C(C)/C(=N/[O-])NC1=O 37624913 571788526 /nfs/dbraw/zinc/78/85/26/571788526.db2.gz HINVSWCYKQCUFU-UHFFFAOYSA-N -1 3 140.142 0.240 10 30 ACEEHM C=C(C)CSc1nc(=O)[n-]n1C 140271862 571789684 /nfs/dbraw/zinc/78/96/84/571789684.db2.gz LBDCSXYGOLUHBC-UHFFFAOYSA-N -1 3 185.252 0.777 10 30 ACEEHM CN/N=C/c1c(CO)cnc(C)c1[O-] 3644070 571817818 /nfs/dbraw/zinc/81/78/18/571817818.db2.gz VXKXGHUHOKLXDU-UUILKARUSA-N -1 3 195.222 0.141 10 30 ACEEHM O[C@@H]([S-])CCS 5113775 571831533 /nfs/dbraw/zinc/83/15/33/571831533.db2.gz GJKRQHARSBOIBU-VKHMYHEASA-N -1 3 124.230 0.555 10 30 ACEEHM O[C@H]([S-])CCS 5113777 571831907 /nfs/dbraw/zinc/83/19/07/571831907.db2.gz GJKRQHARSBOIBU-GSVOUGTGSA-N -1 3 124.230 0.555 10 30 ACEEHM CCOC(=O)[C@@H]([S-])[C@@H](C)O 38234140 571837065 /nfs/dbraw/zinc/83/70/65/571837065.db2.gz IHLIIGNFWJSXDA-UHNVWZDZSA-N -1 3 164.226 0.229 10 30 ACEEHM Cc1cc(N)n(C([O-])=CC#N)n1 5536648 571842025 /nfs/dbraw/zinc/84/20/25/571842025.db2.gz AIIFSZZHYQRSSW-UHFFFAOYSA-N -1 3 164.168 0.328 10 30 ACEEHM Cc1cc(=O)[n-]c(CN(C)CC#N)n1 687803557 571844404 /nfs/dbraw/zinc/84/44/04/571844404.db2.gz IRDDTCQJWFCNGU-UHFFFAOYSA-N -1 3 192.222 0.446 10 30 ACEEHM Cc1[nH]cnc1C(=N[O-])[N+](=O)[O-] 28464821 571849324 /nfs/dbraw/zinc/84/93/24/571849324.db2.gz KRQJYEXCWPZBDO-YVMONPNESA-N -1 3 170.128 0.131 10 30 ACEEHM O=C1C=C(c2ccc([O-])cc2)OC1=O 38672260 571855075 /nfs/dbraw/zinc/85/50/75/571855075.db2.gz UWUMVMXKRZRCLY-UHFFFAOYSA-N -1 3 190.154 0.859 10 30 ACEEHM C=C[C@H](C(=O)[O-])N(C)[C@@H]1CCOC1 301044041 571856463 /nfs/dbraw/zinc/85/64/63/571856463.db2.gz MAMKJXPARGIFMO-HTQZYQBOSA-N -1 3 185.223 0.346 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N(C)[C@@H]1CCOC1 301044043 571856515 /nfs/dbraw/zinc/85/65/15/571856515.db2.gz MAMKJXPARGIFMO-SFYZADRCSA-N -1 3 185.223 0.346 10 30 ACEEHM C=C[C@H](C(=O)[O-])N(C)[C@H]1CCOC1 301044042 571857866 /nfs/dbraw/zinc/85/78/66/571857866.db2.gz MAMKJXPARGIFMO-JGVFFNPUSA-N -1 3 185.223 0.346 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N(C)[C@H]1CCOC1 301044044 571858346 /nfs/dbraw/zinc/85/83/46/571858346.db2.gz MAMKJXPARGIFMO-YUMQZZPRSA-N -1 3 185.223 0.346 10 30 ACEEHM O=C1C=C([O-])[C@@H](O)CC1 139008448 571862701 /nfs/dbraw/zinc/86/27/01/571862701.db2.gz MLFCBHMTPDUJMU-YFKPBYRVSA-N -1 3 128.127 0.152 10 30 ACEEHM O=C1C=C([O-])CC[C@@H]1O 139008448 571862704 /nfs/dbraw/zinc/86/27/04/571862704.db2.gz MLFCBHMTPDUJMU-YFKPBYRVSA-N -1 3 128.127 0.152 10 30 ACEEHM O=C1C=C([O-])[C@H](O)CC1 139008343 571864080 /nfs/dbraw/zinc/86/40/80/571864080.db2.gz MLFCBHMTPDUJMU-RXMQYKEDSA-N -1 3 128.127 0.152 10 30 ACEEHM O=C1C=C([O-])CC[C@H]1O 139008343 571864083 /nfs/dbraw/zinc/86/40/83/571864083.db2.gz MLFCBHMTPDUJMU-RXMQYKEDSA-N -1 3 128.127 0.152 10 30 ACEEHM CC(=O)c1[n-]nnc1N=[N+]=[N-] 38948876 571864222 /nfs/dbraw/zinc/86/42/22/571864222.db2.gz GHSAUTAKACKWGO-UHFFFAOYSA-N -1 3 152.117 0.949 10 30 ACEEHM CC(=O)c1nn[n-]c1N=[N+]=[N-] 38948876 571864227 /nfs/dbraw/zinc/86/42/27/571864227.db2.gz GHSAUTAKACKWGO-UHFFFAOYSA-N -1 3 152.117 0.949 10 30 ACEEHM CC(=O)c1n[n-]nc1N=[N+]=[N-] 38948876 571864230 /nfs/dbraw/zinc/86/42/30/571864230.db2.gz GHSAUTAKACKWGO-UHFFFAOYSA-N -1 3 152.117 0.949 10 30 ACEEHM CCCNC(=O)/C(C)=N\[O-] 6430228 571867927 /nfs/dbraw/zinc/86/79/27/571867927.db2.gz OKRSQQUZUWNZRP-YVMONPNESA-N -1 3 144.174 0.363 10 30 ACEEHM Cc1cc(/C=N/[O-])ncn1 39053770 571872642 /nfs/dbraw/zinc/87/26/42/571872642.db2.gz KZXCEYLTDGSIMU-YCRREMRBSA-N -1 3 137.142 0.593 10 30 ACEEHM Cc1cncnc1/C=N/[O-] 39053372 571873031 /nfs/dbraw/zinc/87/30/31/571873031.db2.gz JUOABYWTCZHEMT-YCRREMRBSA-N -1 3 137.142 0.593 10 30 ACEEHM C[C@@H]1CCC(=C[O-])C(=O)O1 39061061 571876094 /nfs/dbraw/zinc/87/60/94/571876094.db2.gz ODNRICWHBXPBHI-RITPCOANSA-N -1 3 142.154 0.527 10 30 ACEEHM CCC[C@H]1CC(=C[O-])C(=O)O1 39059744 571876336 /nfs/dbraw/zinc/87/63/36/571876336.db2.gz MROMRWSETZTXTD-BQBZGAKWSA-N -1 3 156.181 0.917 10 30 ACEEHM CCC[C@@H]1CC(=C[O-])C(=O)O1 39059742 571876437 /nfs/dbraw/zinc/87/64/37/571876437.db2.gz MROMRWSETZTXTD-NKWVEPMBSA-N -1 3 156.181 0.917 10 30 ACEEHM C[C@H]1CCC(=C[O-])C(=O)O1 39061063 571876654 /nfs/dbraw/zinc/87/66/54/571876654.db2.gz ODNRICWHBXPBHI-WDSKDSINSA-N -1 3 142.154 0.527 10 30 ACEEHM CC[C@H]1CC(=C[O-])C(=O)O1 39061026 571876693 /nfs/dbraw/zinc/87/66/93/571876693.db2.gz KRDGELSKNAZFSS-WDSKDSINSA-N -1 3 142.154 0.527 10 30 ACEEHM CC[C@@H]1CC(=C[O-])C(=O)O1 39061024 571876769 /nfs/dbraw/zinc/87/67/69/571876769.db2.gz KRDGELSKNAZFSS-NTSWFWBYSA-N -1 3 142.154 0.527 10 30 ACEEHM CCO[C@@H]1CC(=C[O-])C(=O)O1 39063220 571877241 /nfs/dbraw/zinc/87/72/41/571877241.db2.gz CZPFDZXFIUAWJC-WDSKDSINSA-N -1 3 158.153 0.111 10 30 ACEEHM CC(C)/C(=N\[O-])[C@@H](C)O 39068555 571878827 /nfs/dbraw/zinc/87/88/27/571878827.db2.gz JZVYJBVHVRPGNZ-VEDIPHOLSA-N -1 3 131.175 0.853 10 30 ACEEHM C#C[C@H](C)NC[C@H]1CC[C@H](C(=O)[O-])O1 300011759 571879211 /nfs/dbraw/zinc/87/92/11/571879211.db2.gz KWQJPVCVEDFXFN-DJLDLDEBSA-N -1 3 197.234 0.230 10 30 ACEEHM CC(C)/C(=N\[O-])[C@H](C)O 39068556 571879198 /nfs/dbraw/zinc/87/91/98/571879198.db2.gz JZVYJBVHVRPGNZ-UNPHKUQDSA-N -1 3 131.175 0.853 10 30 ACEEHM COC[C@@H](/C(N)=N/[O-])C(F)(F)F 234682605 571879795 /nfs/dbraw/zinc/87/97/95/571879795.db2.gz GVKWEHDQJNANJR-VKHMYHEASA-N -1 3 186.133 0.558 10 30 ACEEHM C#C[C@H](C)NC[C@@H]1CC[C@H](C(=O)[O-])O1 300011763 571880119 /nfs/dbraw/zinc/88/01/19/571880119.db2.gz KWQJPVCVEDFXFN-XHNCKOQMSA-N -1 3 197.234 0.230 10 30 ACEEHM N#C[C@@H](C(=O)[O-])C12CCCN1CCC2 39075060 571881085 /nfs/dbraw/zinc/88/10/85/571881085.db2.gz XVDJSXPBBSORHL-QMMMGPOBSA-N -1 3 194.234 0.839 10 30 ACEEHM N#C[C@H](C(=O)[O-])C12CCCN1CCC2 39075061 571881332 /nfs/dbraw/zinc/88/13/32/571881332.db2.gz XVDJSXPBBSORHL-MRVPVSSYSA-N -1 3 194.234 0.839 10 30 ACEEHM CN(C)C(C)(C)C#CC(=O)[O-] 17556950 571886642 /nfs/dbraw/zinc/88/66/42/571886642.db2.gz JXEYMAFJMOVCMT-UHFFFAOYSA-N -1 3 155.197 0.415 10 30 ACEEHM COC[C@H](/C(N)=N/[O-])C(F)(F)F 234686425 571886903 /nfs/dbraw/zinc/88/69/03/571886903.db2.gz GVKWEHDQJNANJR-GSVOUGTGSA-N -1 3 186.133 0.558 10 30 ACEEHM C=C[C@H](NCc1cnn(C)c1)C(=O)[O-] 301050380 571897117 /nfs/dbraw/zinc/89/71/17/571897117.db2.gz SIRQJSSTUFNMAM-QMMMGPOBSA-N -1 3 195.222 0.149 10 30 ACEEHM N#C/C(=N/[O-])[C@@H]1CN2CC[C@H]1C2 39082134 571895714 /nfs/dbraw/zinc/89/57/14/571895714.db2.gz BISDCBCGEPGMMY-YSONSXHQSA-N -1 3 165.196 0.292 10 30 ACEEHM O=c1ccnc(CS)[n-]1 8251253 571896577 /nfs/dbraw/zinc/89/65/77/571896577.db2.gz KSMQYWLTDLMECI-UHFFFAOYSA-N -1 3 142.183 0.200 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCC[C@@H]1CO 301050907 571897157 /nfs/dbraw/zinc/89/71/57/571897157.db2.gz SVWCYEKHFZDAAH-SFYZADRCSA-N -1 3 185.223 0.082 10 30 ACEEHM C=C[C@H](NCc1ccncc1)C(=O)[O-] 301051990 571897277 /nfs/dbraw/zinc/89/72/77/571897277.db2.gz VGFMRGJKABTAKI-VIFPVBQESA-N -1 3 192.218 0.810 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CCC[C@H]1CO 301050906 571897334 /nfs/dbraw/zinc/89/73/34/571897334.db2.gz SVWCYEKHFZDAAH-JGVFFNPUSA-N -1 3 185.223 0.082 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CCC[C@@H]1CO 301050905 571897646 /nfs/dbraw/zinc/89/76/46/571897646.db2.gz SVWCYEKHFZDAAH-HTQZYQBOSA-N -1 3 185.223 0.082 10 30 ACEEHM C=C[C@@H](NCc1cnn(C)c1)C(=O)[O-] 301050379 571897766 /nfs/dbraw/zinc/89/77/66/571897766.db2.gz SIRQJSSTUFNMAM-MRVPVSSYSA-N -1 3 195.222 0.149 10 30 ACEEHM C=C[C@@H](NCc1ccncc1)C(=O)[O-] 301051989 571898008 /nfs/dbraw/zinc/89/80/08/571898008.db2.gz VGFMRGJKABTAKI-SECBINFHSA-N -1 3 192.218 0.810 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCC[C@H]1CO 301050908 571898059 /nfs/dbraw/zinc/89/80/59/571898059.db2.gz SVWCYEKHFZDAAH-YUMQZZPRSA-N -1 3 185.223 0.082 10 30 ACEEHM C=C[C@@H](NCc1ccnn1C)C(=O)[O-] 301052861 571899052 /nfs/dbraw/zinc/89/90/52/571899052.db2.gz WZULQTVUDQWHDO-MRVPVSSYSA-N -1 3 195.222 0.149 10 30 ACEEHM CCOC(=N)c1[n-]cnc1C#N 39133008 571899854 /nfs/dbraw/zinc/89/98/54/571899854.db2.gz AQSVGYDJBWJQMJ-UHFFFAOYSA-N -1 3 164.168 0.643 10 30 ACEEHM CCOC(=N)c1nc[n-]c1C#N 39133008 571899855 /nfs/dbraw/zinc/89/98/55/571899855.db2.gz AQSVGYDJBWJQMJ-UHFFFAOYSA-N -1 3 164.168 0.643 10 30 ACEEHM C=C[C@H](NCc1ccnn1C)C(=O)[O-] 301052862 571900807 /nfs/dbraw/zinc/90/08/07/571900807.db2.gz WZULQTVUDQWHDO-QMMMGPOBSA-N -1 3 195.222 0.149 10 30 ACEEHM Cc1oc(C(N)=N[O-])cc1[N+](=O)[O-] 687728094 571903293 /nfs/dbraw/zinc/90/32/93/571903293.db2.gz YCHAPAHBJKHJGQ-UHFFFAOYSA-N -1 3 185.139 0.591 10 30 ACEEHM NCC(=N[O-])c1ccc([N+](=O)[O-])cc1 687728059 571904257 /nfs/dbraw/zinc/90/42/57/571904257.db2.gz BRBZQPJCWFLUJB-UHFFFAOYSA-N -1 3 195.178 0.732 10 30 ACEEHM NCC(=O)N([O-])C1CCCCC1 39147815 571904280 /nfs/dbraw/zinc/90/42/80/571904280.db2.gz KLMYKWATNYGOMU-UHFFFAOYSA-N -1 3 172.228 0.496 10 30 ACEEHM CC(=O)N[C@@H](CC(C)C)C(=O)N[O-] 113395888 571907957 /nfs/dbraw/zinc/90/79/57/571907957.db2.gz DNFKWXZLMPDMFZ-ZETCQYMHSA-N -1 3 188.227 0.043 10 30 ACEEHM CN(C)N=Cc1cccc(O)c1[O-] 308465007 571907985 /nfs/dbraw/zinc/90/79/85/571907985.db2.gz IUHZWAVDTKMNIW-UHFFFAOYSA-N -1 3 180.207 0.993 10 30 ACEEHM Cn1[n-]ccc1=NN=CC1CC1 379326288 571908246 /nfs/dbraw/zinc/90/82/46/571908246.db2.gz HFWUMMZTQVDLRJ-UHFFFAOYSA-N -1 3 164.212 0.650 10 30 ACEEHM COC[C@@H]1CCCN1CC#CC(=O)[O-] 36448537 571908356 /nfs/dbraw/zinc/90/83/56/571908356.db2.gz KYGHAVTVJIZAGB-VIFPVBQESA-N -1 3 197.234 0.185 10 30 ACEEHM CC(=O)N[C@H](CC(C)C)C(=O)N[O-] 113395885 571908718 /nfs/dbraw/zinc/90/87/18/571908718.db2.gz DNFKWXZLMPDMFZ-SSDOTTSWSA-N -1 3 188.227 0.043 10 30 ACEEHM O=C([O-])/C(CN1CCCCC1)=N\O 39206877 571910801 /nfs/dbraw/zinc/91/08/01/571910801.db2.gz GDNCKDTXUUCHFM-CLFYSBASSA-N -1 3 186.211 0.387 10 30 ACEEHM O=CC(=C[O-])c1cccc(C=O)c1 687729124 571912263 /nfs/dbraw/zinc/91/22/63/571912263.db2.gz OZIXWRDEHAPAJT-UHFFFAOYSA-N -1 3 176.171 0.981 10 30 ACEEHM C#Cc1cccc([C@@H](N)C(=O)[O-])c1 220803846 571914203 /nfs/dbraw/zinc/91/42/03/571914203.db2.gz DXWIRKLGCPBMAE-SECBINFHSA-N -1 3 175.187 0.752 10 30 ACEEHM CCCC1=NC(=N)NC1=N[O-] 39369546 571925652 /nfs/dbraw/zinc/92/56/52/571925652.db2.gz ADAGQWYJBPDPBZ-UHFFFAOYSA-N -1 3 154.173 0.344 10 30 ACEEHM [S-]C1N=CC=N1 39566007 571933331 /nfs/dbraw/zinc/93/33/31/571933331.db2.gz BZVBQWQDSDMKHT-UHFFFAOYSA-N -1 3 100.146 0.355 10 30 ACEEHM C#C[C@H](C)NC/C=C(/C)C(=O)[O-] 235511937 571938662 /nfs/dbraw/zinc/93/86/62/571938662.db2.gz DHWKLJBCXNFAMJ-TVSKSKRASA-N -1 3 167.208 0.629 10 30 ACEEHM C#C[C@H](C)N[C@H](C(=O)[O-])C1CC1 235508631 571939284 /nfs/dbraw/zinc/93/92/84/571939284.db2.gz LQKFGHABGYJBEL-XPUUQOCRSA-N -1 3 167.208 0.461 10 30 ACEEHM C=C(C)NC(=O)[N-]C1=NCCS1 218439282 571940255 /nfs/dbraw/zinc/94/02/55/571940255.db2.gz FBIYJUHHMPHRHF-UHFFFAOYSA-N -1 3 185.252 0.922 10 30 ACEEHM C#C[C@H](C)NC[C@@H]1CC[C@@H](C(=O)[O-])O1 235507885 571940909 /nfs/dbraw/zinc/94/09/09/571940909.db2.gz KWQJPVCVEDFXFN-CIUDSAMLSA-N -1 3 197.234 0.230 10 30 ACEEHM CC(C)(C)C#CCNCC(=O)[O-] 300810761 571942039 /nfs/dbraw/zinc/94/20/39/571942039.db2.gz XGCIJTAHSMBYMG-UHFFFAOYSA-N -1 3 169.224 0.710 10 30 ACEEHM C#C[C@@H](NCC(=O)[O-])C(C)C 300849558 571944564 /nfs/dbraw/zinc/94/45/64/571944564.db2.gz FBOLOPCZPJQDAS-SSDOTTSWSA-N -1 3 155.197 0.318 10 30 ACEEHM O=C([O-])[C@@H](CS)Nc1ncc[nH]1 140503384 571948434 /nfs/dbraw/zinc/94/84/34/571948434.db2.gz WTDRSZANZLOBPW-SCSAIBSYSA-N -1 3 187.224 0.205 10 30 ACEEHM O=C([O-])[C@H](CS)Nc1ncc[nH]1 140503208 571949315 /nfs/dbraw/zinc/94/93/15/571949315.db2.gz WTDRSZANZLOBPW-BYPYZUCNSA-N -1 3 187.224 0.205 10 30 ACEEHM CNN=Cc1ccc(O)cc1[O-] 379327070 571949403 /nfs/dbraw/zinc/94/94/03/571949403.db2.gz BXIMMWDCPNKMDA-UHFFFAOYSA-N -1 3 166.180 0.651 10 30 ACEEHM CC(C)(C)Cn1cnc(C(N)=N[O-])n1 713148396 571950349 /nfs/dbraw/zinc/95/03/49/571950349.db2.gz KQIKWOPBPKXSKJ-UHFFFAOYSA-N -1 3 197.242 0.419 10 30 ACEEHM Nc1ccccc1CCC(=O)N[O-] 228112126 571951768 /nfs/dbraw/zinc/95/17/68/571951768.db2.gz NKYIZZFEKNNQIC-UHFFFAOYSA-N -1 3 180.207 0.707 10 30 ACEEHM CN(C)c1ccc([O-])c(C#N)n1 39081810 571953099 /nfs/dbraw/zinc/95/30/99/571953099.db2.gz VLPUMOLMFXMFNJ-UHFFFAOYSA-N -1 3 163.180 0.725 10 30 ACEEHM C[C@H](C#Cc1ccco1)N([O-])C(N)=O 11688492 571954409 /nfs/dbraw/zinc/95/44/09/571954409.db2.gz XNZJITNOOLAVMB-SSDOTTSWSA-N -1 3 194.190 0.790 10 30 ACEEHM Cc1nc(N)[n-]c(=S)c1C#N 40541391 571956867 /nfs/dbraw/zinc/95/68/67/571956867.db2.gz AVUCWKQTPDUVIB-UHFFFAOYSA-N -1 3 166.209 0.528 10 30 ACEEHM N[C@H](C(=O)[O-])C1=CCCCC1=O 140629988 571957051 /nfs/dbraw/zinc/95/70/51/571957051.db2.gz KNOWNGWKMYUNBK-ZETCQYMHSA-N -1 3 169.180 0.078 10 30 ACEEHM O=C(N[O-])[C@@H]1CNc2ccccc21 87655671 571957188 /nfs/dbraw/zinc/95/71/88/571957188.db2.gz PPYBXGKJMJOIDJ-SSDOTTSWSA-N -1 3 178.191 0.701 10 30 ACEEHM O=C(N[O-])[C@H]1Cc2ccccc2N1 87655833 571957545 /nfs/dbraw/zinc/95/75/45/571957545.db2.gz QIOAQUAFLRZYAY-MRVPVSSYSA-N -1 3 178.191 0.529 10 30 ACEEHM C#C[C@H](C)N[C@@H](C(=O)[O-])C1CC1 235528501 571958991 /nfs/dbraw/zinc/95/89/91/571958991.db2.gz LQKFGHABGYJBEL-POYBYMJQSA-N -1 3 167.208 0.461 10 30 ACEEHM O=C(N[O-])[C@H]1CNc2ccccc21 87655672 571959346 /nfs/dbraw/zinc/95/93/46/571959346.db2.gz PPYBXGKJMJOIDJ-ZETCQYMHSA-N -1 3 178.191 0.701 10 30 ACEEHM O=C([O-])C#CCN1CCCC1 32134396 571963999 /nfs/dbraw/zinc/96/39/99/571963999.db2.gz BJFBOTPLASYWPD-UHFFFAOYSA-N -1 3 153.181 0.170 10 30 ACEEHM C=CCN1CCS[C@@H](C(=O)[O-])C1 219289289 571965396 /nfs/dbraw/zinc/96/53/96/571965396.db2.gz ZOGCIYGVZSWFOA-SSDOTTSWSA-N -1 3 187.264 0.674 10 30 ACEEHM C=CCN(CC=C)C[C@@H](N)C(=O)[O-] 81121804 571977281 /nfs/dbraw/zinc/97/72/81/571977281.db2.gz PYJVHPXVNXTDPG-MRVPVSSYSA-N -1 3 184.239 0.072 10 30 ACEEHM O=C1C=CC=C([O-])C1=O 13511089 571983913 /nfs/dbraw/zinc/98/39/13/571983913.db2.gz AIZOAQVBFYMLKA-UHFFFAOYSA-N -1 3 124.095 0.136 10 30 ACEEHM NN=Cc1c(F)ccc([O-])c1F 388405395 571985982 /nfs/dbraw/zinc/98/59/82/571985982.db2.gz SABDEHMDCNWYPQ-UHFFFAOYSA-N -1 3 172.134 0.963 10 30 ACEEHM N#C[C@@H](C(=O)[O-])[C@@H]1CN2CCC1CC2 139931552 571989905 /nfs/dbraw/zinc/98/99/05/571989905.db2.gz DCUYXKNSNMPQCA-RKDXNWHRSA-N -1 3 194.234 0.553 10 30 ACEEHM N#C[C@@H](C(=O)[O-])[C@H]1CN2CCC1CC2 139931680 571991028 /nfs/dbraw/zinc/99/10/28/571991028.db2.gz DCUYXKNSNMPQCA-BDAKNGLRSA-N -1 3 194.234 0.553 10 30 ACEEHM N#C[C@H](C(=O)[O-])[C@@H]1CN2CCC1CC2 139931816 571991312 /nfs/dbraw/zinc/99/13/12/571991312.db2.gz DCUYXKNSNMPQCA-DTWKUNHWSA-N -1 3 194.234 0.553 10 30 ACEEHM N#CCCCN1CC(CC(=O)[O-])C1 81744255 571991549 /nfs/dbraw/zinc/99/15/49/571991549.db2.gz ACHMTULIAVVKLB-UHFFFAOYSA-N -1 3 182.223 0.697 10 30 ACEEHM CC1=CC([O-])=C2S[C@H]1[S@]2=O 140018340 571993382 /nfs/dbraw/zinc/99/33/82/571993382.db2.gz CTXAUHABFQKZNN-ZTNVNUCQSA-N -1 3 174.246 0.663 10 30 ACEEHM CC1=CC(=O)C2=S([O-])[C@@H]1S2 140018340 571993384 /nfs/dbraw/zinc/99/33/84/571993384.db2.gz CTXAUHABFQKZNN-ZTNVNUCQSA-N -1 3 174.246 0.663 10 30 ACEEHM C=C(C)CN1CC(CC(=O)[O-])C1 81744668 571993515 /nfs/dbraw/zinc/99/35/15/571993515.db2.gz VCEXPGZAGUTUMR-UHFFFAOYSA-N -1 3 169.224 0.969 10 30 ACEEHM C=C[C@H](C)N1CC(CC(=O)[O-])C1 81745021 571993603 /nfs/dbraw/zinc/99/36/03/571993603.db2.gz DHMNRSCUGBIAGO-ZETCQYMHSA-N -1 3 169.224 0.967 10 30 ACEEHM C#C[C@@H](NCC(=C)C(=O)[O-])C(C)C 300864229 571994171 /nfs/dbraw/zinc/99/41/71/571994171.db2.gz GVCLXOXRNGJCIN-SECBINFHSA-N -1 3 181.235 0.875 10 30 ACEEHM C#C[C@H](NCC(=C)C(=O)[O-])C(C)C 300864232 571993969 /nfs/dbraw/zinc/99/39/69/571993969.db2.gz GVCLXOXRNGJCIN-VIFPVBQESA-N -1 3 181.235 0.875 10 30 ACEEHM CCC1C([O-])=C(O)C(=O)C1C 207030033 571995284 /nfs/dbraw/zinc/99/52/84/571995284.db2.gz VNTNLYJGTQCPPT-YUMQZZPRSA-N -1 3 156.181 0.017 10 30 ACEEHM C=C[C@@H](C)N1CC(CC(=O)[O-])C1 81745025 571995180 /nfs/dbraw/zinc/99/51/80/571995180.db2.gz DHMNRSCUGBIAGO-SSDOTTSWSA-N -1 3 169.224 0.967 10 30 ACEEHM CCC1C([O-])=C(O)C(=O)C1C 207029992 571995779 /nfs/dbraw/zinc/99/57/79/571995779.db2.gz VNTNLYJGTQCPPT-SFYZADRCSA-N -1 3 156.181 0.017 10 30 ACEEHM C[C@@H]1CC[C@H](C(=O)N[O-])O1 88141466 571996059 /nfs/dbraw/zinc/99/60/59/571996059.db2.gz BVBHRZMSFQKEIS-RFZPGFLSSA-N -1 3 145.158 0.059 10 30 ACEEHM C[C@H]1CC[C@H](C(=O)N[O-])O1 88141467 571996855 /nfs/dbraw/zinc/99/68/55/571996855.db2.gz BVBHRZMSFQKEIS-CRCLSJGQSA-N -1 3 145.158 0.059 10 30 ACEEHM CC#CC(=O)[N-]OCC 233766841 571997176 /nfs/dbraw/zinc/99/71/76/571997176.db2.gz SYXFHZUVDRJFEO-UHFFFAOYSA-N -1 3 127.143 0.077 10 30 ACEEHM O=C(C[C@H]1CCCO1)N[O-] 88242902 572002879 /nfs/dbraw/zinc/00/28/79/572002879.db2.gz PTCIJKADLWKZGA-RXMQYKEDSA-N -1 3 145.158 0.061 10 30 ACEEHM CC(C)OC(=O)C=C[O-] 14620065 572012949 /nfs/dbraw/zinc/01/29/49/572012949.db2.gz MECLWDMIXNHNNR-UHFFFAOYSA-N -1 3 130.143 0.527 10 30 ACEEHM CCC/C(=N/[O-])C(N)=O 14619950 572014054 /nfs/dbraw/zinc/01/40/54/572014054.db2.gz WBLAGXUBLXMTAS-DAXSKMNVSA-N -1 3 130.147 0.102 10 30 ACEEHM CCC[C@H](C#N)NC(=O)c1c[n-]nn1 82382567 572023825 /nfs/dbraw/zinc/02/38/25/572023825.db2.gz FYUQPADXPBVXGM-ZCFIWIBFSA-N -1 3 193.210 0.227 10 30 ACEEHM CCC[C@H](C#N)NC(=O)c1cnn[n-]1 82382567 572023826 /nfs/dbraw/zinc/02/38/26/572023826.db2.gz FYUQPADXPBVXGM-ZCFIWIBFSA-N -1 3 193.210 0.227 10 30 ACEEHM CCC[C@H](C#N)NC(=O)c1cn[n-]n1 82382567 572023828 /nfs/dbraw/zinc/02/38/28/572023828.db2.gz FYUQPADXPBVXGM-ZCFIWIBFSA-N -1 3 193.210 0.227 10 30 ACEEHM C#C[C@H](NC/C=C/C(=O)[O-])C(C)C 300889043 572024159 /nfs/dbraw/zinc/02/41/59/572024159.db2.gz JRJQIJNYWHOFIA-CYNONHLPSA-N -1 3 181.235 0.875 10 30 ACEEHM CCC[C@@H](C#N)NC(=O)c1c[n-]nn1 82382566 572023975 /nfs/dbraw/zinc/02/39/75/572023975.db2.gz FYUQPADXPBVXGM-LURJTMIESA-N -1 3 193.210 0.227 10 30 ACEEHM CCC[C@@H](C#N)NC(=O)c1cnn[n-]1 82382566 572023980 /nfs/dbraw/zinc/02/39/80/572023980.db2.gz FYUQPADXPBVXGM-LURJTMIESA-N -1 3 193.210 0.227 10 30 ACEEHM CCC[C@@H](C#N)NC(=O)c1cn[n-]n1 82382566 572023988 /nfs/dbraw/zinc/02/39/88/572023988.db2.gz FYUQPADXPBVXGM-LURJTMIESA-N -1 3 193.210 0.227 10 30 ACEEHM C=CCN1CCN(C)C[C@H]1CC(=O)[O-] 219679491 572024290 /nfs/dbraw/zinc/02/42/90/572024290.db2.gz XLOFJXXDBVQYTJ-SECBINFHSA-N -1 3 198.266 0.263 10 30 ACEEHM CC[C@H](O)[S-] 33605239 572025519 /nfs/dbraw/zinc/02/55/19/572025519.db2.gz AEUVIXACNOXTBX-GSVOUGTGSA-N -1 3 92.163 0.645 10 30 ACEEHM CC[C@@H](O)[S-] 33605238 572025634 /nfs/dbraw/zinc/02/56/34/572025634.db2.gz AEUVIXACNOXTBX-VKHMYHEASA-N -1 3 92.163 0.645 10 30 ACEEHM Cn1[n-]ccc1=NN=CC1(F)CC1 379377974 572045035 /nfs/dbraw/zinc/04/50/35/572045035.db2.gz ZPJYSHQDGRJQTE-UHFFFAOYSA-N -1 3 182.202 0.742 10 30 ACEEHM C(=NN=c1[n-]nc[nH]1)c1cscn1 379382404 572046939 /nfs/dbraw/zinc/04/69/39/572046939.db2.gz IUMFDYQCPUYLRJ-UHFFFAOYSA-N -1 3 194.223 0.707 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])[C@H]1CCCOC1 82584486 572062080 /nfs/dbraw/zinc/06/20/80/572062080.db2.gz UTQXSRGRGRZGML-IUCAKERBSA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])[C@@H]1CCCOC1 82584484 572061563 /nfs/dbraw/zinc/06/15/63/572061563.db2.gz UTQXSRGRGRZGML-BDAKNGLRSA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])[C@@H]1CCCOC1 82584485 572061767 /nfs/dbraw/zinc/06/17/67/572061767.db2.gz UTQXSRGRGRZGML-RKDXNWHRSA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])[C@H]1CCCOC1 82584487 572062295 /nfs/dbraw/zinc/06/22/95/572062295.db2.gz UTQXSRGRGRZGML-DTWKUNHWSA-N -1 3 197.234 0.089 10 30 ACEEHM [S-][C@@H]1NCCS1 34183547 572062880 /nfs/dbraw/zinc/06/28/80/572062880.db2.gz CQNZIRSBRGJNTO-VKHMYHEASA-N -1 3 121.230 0.536 10 30 ACEEHM CC([O-])=C1C(=O)C=CC1=O 34226189 572064862 /nfs/dbraw/zinc/06/48/62/572064862.db2.gz GBMOAQXNAPIUOT-UHFFFAOYSA-N -1 3 138.122 0.526 10 30 ACEEHM C[C@@](N)(C(=O)[O-])c1cccc(C#N)c1 60154408 572073825 /nfs/dbraw/zinc/07/38/25/572073825.db2.gz GKQRTQUAKSAGKG-JTQLQIEISA-N -1 3 190.202 0.817 10 30 ACEEHM C[C@](N)(C(=O)[O-])c1cccc(C#N)c1 60154406 572075685 /nfs/dbraw/zinc/07/56/85/572075685.db2.gz GKQRTQUAKSAGKG-SNVBAGLBSA-N -1 3 190.202 0.817 10 30 ACEEHM C=CCN1CCC(OCC(=O)[O-])CC1 82666082 572078766 /nfs/dbraw/zinc/07/87/66/572078766.db2.gz KCYPDYPCZOHIPT-UHFFFAOYSA-N -1 3 199.250 0.738 10 30 ACEEHM C#CCN1CCC(OCC(=O)[O-])CC1 82666320 572078897 /nfs/dbraw/zinc/07/88/97/572078897.db2.gz DHBDMKPVORGBKV-UHFFFAOYSA-N -1 3 197.234 0.185 10 30 ACEEHM COC(=O)c1[n-]nnc1N=[N+]=[N-] 34413335 572080118 /nfs/dbraw/zinc/08/01/18/572080118.db2.gz QNHNEWISVAGJBA-UHFFFAOYSA-N -1 3 168.116 0.533 10 30 ACEEHM COC(=O)c1nn[n-]c1N=[N+]=[N-] 34413335 572080120 /nfs/dbraw/zinc/08/01/20/572080120.db2.gz QNHNEWISVAGJBA-UHFFFAOYSA-N -1 3 168.116 0.533 10 30 ACEEHM CCC1C([O-])=C(O)C(=O)C1C 34407093 572080161 /nfs/dbraw/zinc/08/01/61/572080161.db2.gz VNTNLYJGTQCPPT-HTQZYQBOSA-N -1 3 156.181 0.017 10 30 ACEEHM Cc1oc(=O)ccc1[O-] 34475656 572083702 /nfs/dbraw/zinc/08/37/02/572083702.db2.gz CFPUUQQSWUXBIL-SCSAIBSYSA-N -1 3 126.111 0.057 10 30 ACEEHM Cc1oc(=O)ccc1[O-] 34475657 572084182 /nfs/dbraw/zinc/08/41/82/572084182.db2.gz CFPUUQQSWUXBIL-BYPYZUCNSA-N -1 3 126.111 0.057 10 30 ACEEHM Cc1cc(=O)[n-]c2c1C(=O)C=CC2=O 34562509 572092230 /nfs/dbraw/zinc/09/22/30/572092230.db2.gz AEXYBXXYRZKXQL-UHFFFAOYSA-N -1 3 189.170 0.619 10 30 ACEEHM CCC(CC)(CO)C(=O)N[O-] 238210048 572093809 /nfs/dbraw/zinc/09/38/09/572093809.db2.gz BKGFWMKOCXVUPC-UHFFFAOYSA-N -1 3 161.201 0.291 10 30 ACEEHM CCN([O-])C(=O)[C@H](O)C(C)C 238253702 572096187 /nfs/dbraw/zinc/09/61/87/572096187.db2.gz UEJBHMLZRLTRMQ-ZCFIWIBFSA-N -1 3 161.201 0.241 10 30 ACEEHM CCN([O-])C(=O)[C@@H](O)C(C)C 238253679 572096003 /nfs/dbraw/zinc/09/60/03/572096003.db2.gz UEJBHMLZRLTRMQ-LURJTMIESA-N -1 3 161.201 0.241 10 30 ACEEHM C#CC(C)(C)N[C@H](CC)C(=O)[O-] 82758943 572098300 /nfs/dbraw/zinc/09/83/00/572098300.db2.gz JWSUVDLRMHZOSD-SSDOTTSWSA-N -1 3 169.224 0.851 10 30 ACEEHM COC(=O)[C@@H]1CCC([O-])=CC1=O 34616660 572099370 /nfs/dbraw/zinc/09/93/70/572099370.db2.gz VEMOWPUMTZGSFV-ZCFIWIBFSA-N -1 3 170.164 0.580 10 30 ACEEHM COC(=O)[C@@H]1CCC(=O)C=C1[O-] 34616660 572099368 /nfs/dbraw/zinc/09/93/68/572099368.db2.gz VEMOWPUMTZGSFV-ZCFIWIBFSA-N -1 3 170.164 0.580 10 30 ACEEHM CN([O-])C(=O)[C@H](O)c1ccccc1 238295504 572099453 /nfs/dbraw/zinc/09/94/53/572099453.db2.gz KRXGUTFLSUUUDY-MRVPVSSYSA-N -1 3 181.191 0.568 10 30 ACEEHM CN([O-])C(=O)[C@@H](O)c1ccccc1 238295377 572101158 /nfs/dbraw/zinc/10/11/58/572101158.db2.gz KRXGUTFLSUUUDY-QMMMGPOBSA-N -1 3 181.191 0.568 10 30 ACEEHM Cc1ccc([C@@H](O)C(=O)N[O-])cc1 238480161 572104622 /nfs/dbraw/zinc/10/46/22/572104622.db2.gz RRERHVXDVTVCOZ-MRVPVSSYSA-N -1 3 181.191 0.534 10 30 ACEEHM Cc1ccccc1NC(=O)C(=O)N[O-] 238476719 572105126 /nfs/dbraw/zinc/10/51/26/572105126.db2.gz KUVDGUXPKHDHMC-UHFFFAOYSA-N -1 3 194.190 0.439 10 30 ACEEHM Cc1cccc(NCC(=O)N[O-])c1 238533988 572112732 /nfs/dbraw/zinc/11/27/32/572112732.db2.gz MAPJIMUCGPPXRW-UHFFFAOYSA-N -1 3 180.207 0.912 10 30 ACEEHM NC(C=O)c1ccc(C(=O)N[O-])nc1 238616909 572114631 /nfs/dbraw/zinc/11/46/31/572114631.db2.gz YOQMVLHZTRKRPJ-GQCTYLIASA-N -1 3 195.178 0.016 10 30 ACEEHM C#CCN[C@H](CC(C)(C)OC)C(=O)[O-] 234595953 572120747 /nfs/dbraw/zinc/12/07/47/572120747.db2.gz FVFJVFFOLKDBMU-MRVPVSSYSA-N -1 3 199.250 0.478 10 30 ACEEHM O=C(N[O-])[C@@H](O)C1CCCCC1 238710957 572121746 /nfs/dbraw/zinc/12/17/46/572121746.db2.gz GCKWLTPBRKKXGU-ZETCQYMHSA-N -1 3 173.212 0.433 10 30 ACEEHM O=C(N[O-])[C@@H](O)Cc1ccccc1 238710968 572122093 /nfs/dbraw/zinc/12/20/93/572122093.db2.gz CRRKXPNPHZANFD-QMMMGPOBSA-N -1 3 181.191 0.095 10 30 ACEEHM O=C(N[O-])[C@H](CO)c1ccccc1 238695811 572122149 /nfs/dbraw/zinc/12/21/49/572122149.db2.gz RWTUHVGPYBGBLP-MRVPVSSYSA-N -1 3 181.191 0.268 10 30 ACEEHM O=C(CNc1ccc(F)cc1)N[O-] 238710483 572122392 /nfs/dbraw/zinc/12/23/92/572122392.db2.gz SGOGEIFJDQKSOL-UHFFFAOYSA-N -1 3 184.170 0.743 10 30 ACEEHM O=C(N[O-])[C@H](O)Cc1ccccc1 238711069 572122826 /nfs/dbraw/zinc/12/28/26/572122826.db2.gz CRRKXPNPHZANFD-MRVPVSSYSA-N -1 3 181.191 0.095 10 30 ACEEHM O=C(CO)N([O-])Cc1ccccc1 238685334 572123127 /nfs/dbraw/zinc/12/31/27/572123127.db2.gz CZIYVEBGUIPRMR-UHFFFAOYSA-N -1 3 181.191 0.397 10 30 ACEEHM O=C(N[O-])[C@@H](CO)c1ccccc1 238700424 572123346 /nfs/dbraw/zinc/12/33/46/572123346.db2.gz RWTUHVGPYBGBLP-QMMMGPOBSA-N -1 3 181.191 0.268 10 30 ACEEHM O=Cc1cccc2c1OCC(=O)N2[O-] 238707829 572123726 /nfs/dbraw/zinc/12/37/26/572123726.db2.gz STBUEGHWBPKPAG-UHFFFAOYSA-N -1 3 193.158 0.614 10 30 ACEEHM O=C(N[O-])[C@H]1C=CCC1 238710996 572124179 /nfs/dbraw/zinc/12/41/79/572124179.db2.gz AQKLUYCMJRPSMO-YFKPBYRVSA-N -1 3 127.143 0.458 10 30 ACEEHM O=C(N[O-])[C@@H]1C=CCC1 238711082 572124205 /nfs/dbraw/zinc/12/42/05/572124205.db2.gz AQKLUYCMJRPSMO-RXMQYKEDSA-N -1 3 127.143 0.458 10 30 ACEEHM C#CCN[C@@H](CC(C)(C)OC)C(=O)[O-] 234642895 572137005 /nfs/dbraw/zinc/13/70/05/572137005.db2.gz FVFJVFFOLKDBMU-QMMMGPOBSA-N -1 3 199.250 0.478 10 30 ACEEHM C=C(CN(C)CCN(C)C)C(=O)[O-] 69908017 572156420 /nfs/dbraw/zinc/15/64/20/572156420.db2.gz SFDWBVOMEZXZND-UHFFFAOYSA-N -1 3 186.255 0.121 10 30 ACEEHM C=C(CN1CCN(CC)CC1)C(=O)[O-] 69907444 572156438 /nfs/dbraw/zinc/15/64/38/572156438.db2.gz SWOUODDMIVXDNM-UHFFFAOYSA-N -1 3 198.266 0.265 10 30 ACEEHM C=C(CN1CCC(CO)CC1)C(=O)[O-] 69907522 572156883 /nfs/dbraw/zinc/15/68/83/572156883.db2.gz ZTKKMBUQMMYFKV-UHFFFAOYSA-N -1 3 199.250 0.332 10 30 ACEEHM C=C(CN(C)CCOC)C(=O)[O-] 69907718 572157189 /nfs/dbraw/zinc/15/71/89/572157189.db2.gz SRGAJDXYTOUJHP-UHFFFAOYSA-N -1 3 173.212 0.205 10 30 ACEEHM C=C(CN(C)C[C@H]1CCCO1)C(=O)[O-] 69907724 572158051 /nfs/dbraw/zinc/15/80/51/572158051.db2.gz XUPWBRKJDRQZNX-SECBINFHSA-N -1 3 199.250 0.738 10 30 ACEEHM C=C(CN(CC)CCOC)C(=O)[O-] 69907756 572158242 /nfs/dbraw/zinc/15/82/42/572158242.db2.gz HZLVAXGUFUTLSC-UHFFFAOYSA-N -1 3 187.239 0.596 10 30 ACEEHM C=C(CN(CCO)C1CC1)C(=O)[O-] 69907821 572158374 /nfs/dbraw/zinc/15/83/74/572158374.db2.gz KBZJLGADJMALOE-UHFFFAOYSA-N -1 3 185.223 0.084 10 30 ACEEHM C=C(CN(C)[C@@H](C)COC)C(=O)[O-] 69907764 572158758 /nfs/dbraw/zinc/15/87/58/572158758.db2.gz XEAHTLFWKYTIEX-QMMMGPOBSA-N -1 3 187.239 0.594 10 30 ACEEHM [O-]c1cncc([C@H]2CO2)c1 18899446 572173674 /nfs/dbraw/zinc/17/36/74/572173674.db2.gz PEOBPOASFCGBBW-SSDOTTSWSA-N -1 3 137.138 0.859 10 30 ACEEHM [O-]c1cncc([C@@H]2CO2)c1 18899445 572173396 /nfs/dbraw/zinc/17/33/96/572173396.db2.gz PEOBPOASFCGBBW-ZETCQYMHSA-N -1 3 137.138 0.859 10 30 ACEEHM N#CCCCCN1CC(=O)[N-]C1=O 70064628 572174276 /nfs/dbraw/zinc/17/42/76/572174276.db2.gz TYZBEJYBNAMPBN-UHFFFAOYSA-N -1 3 181.195 0.232 10 30 ACEEHM N#Cc1cnc(C#N)[n-]1 112932677 572181482 /nfs/dbraw/zinc/18/14/82/572181482.db2.gz UZCKLQXZEPNEKR-UHFFFAOYSA-N -1 3 118.099 0.153 10 30 ACEEHM CC(C#N)[S@](=O)C[C@H](C)C(=O)[O-] 83052186 572189172 /nfs/dbraw/zinc/18/91/72/572189172.db2.gz ZJLPCGAVBHRAPK-WPOIXZHQSA-N -1 3 189.236 0.368 10 30 ACEEHM CC(C#N)[S@@](=O)C[C@H](C)C(=O)[O-] 83052188 572189195 /nfs/dbraw/zinc/18/91/95/572189195.db2.gz ZJLPCGAVBHRAPK-AWXIBCPOSA-N -1 3 189.236 0.368 10 30 ACEEHM C#CCN[C@@](CC)(C(=O)[O-])C1CC1 83057869 572190938 /nfs/dbraw/zinc/19/09/38/572190938.db2.gz FKZVRKNNFPPVMN-SNVBAGLBSA-N -1 3 181.235 0.853 10 30 ACEEHM C#CCN[C@](CC)(C(=O)[O-])C1CC1 83057871 572193330 /nfs/dbraw/zinc/19/33/30/572193330.db2.gz FKZVRKNNFPPVMN-JTQLQIEISA-N -1 3 181.235 0.853 10 30 ACEEHM CC(C#N)[S@@](=O)CCC(=O)[O-] 43518943 572196097 /nfs/dbraw/zinc/19/60/97/572196097.db2.gz AKWBEJVIYCNZOV-BLTYZCFWSA-N -1 3 175.209 0.122 10 30 ACEEHM CC(C#N)[S@](=O)CCC(=O)[O-] 43518948 572196112 /nfs/dbraw/zinc/19/61/12/572196112.db2.gz AKWBEJVIYCNZOV-GCXOYZPQSA-N -1 3 175.209 0.122 10 30 ACEEHM CC/C(=N\[O-])[C@@H](O)CC 140405536 572210770 /nfs/dbraw/zinc/21/07/70/572210770.db2.gz JYCWLTUXBOMDKT-YXXZKMSWSA-N -1 3 131.175 0.998 10 30 ACEEHM CC/C(=N\[O-])[C@H](O)CC 140405712 572211821 /nfs/dbraw/zinc/21/18/21/572211821.db2.gz JYCWLTUXBOMDKT-LUFONEFESA-N -1 3 131.175 0.998 10 30 ACEEHM C#C[C@@H](C)NC/C=C(/C)C(=O)[O-] 235195883 572219656 /nfs/dbraw/zinc/21/96/56/572219656.db2.gz DHWKLJBCXNFAMJ-GRKOMRHMSA-N -1 3 167.208 0.629 10 30 ACEEHM COc1ccc(C(=O)N[O-])nc1 146155583 572226175 /nfs/dbraw/zinc/22/61/75/572226175.db2.gz JOODCSHRVZVKOJ-UHFFFAOYSA-N -1 3 168.152 0.209 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CCOC[C@H]1C 300945197 572228462 /nfs/dbraw/zinc/22/84/62/572228462.db2.gz DXHSGVYBYDOEBM-SCZZXKLOSA-N -1 3 197.234 0.089 10 30 ACEEHM CCCOCc1nc(CC#N)n[n-]1 70584258 572238469 /nfs/dbraw/zinc/23/84/69/572238469.db2.gz GAYRSTJHEAYESR-UHFFFAOYSA-N -1 3 180.211 0.797 10 30 ACEEHM CCCOCc1nnc(CC#N)[n-]1 70584258 572238470 /nfs/dbraw/zinc/23/84/70/572238470.db2.gz GAYRSTJHEAYESR-UHFFFAOYSA-N -1 3 180.211 0.797 10 30 ACEEHM CCCOCc1n[n-]c(CC#N)n1 70584258 572238473 /nfs/dbraw/zinc/23/84/73/572238473.db2.gz GAYRSTJHEAYESR-UHFFFAOYSA-N -1 3 180.211 0.797 10 30 ACEEHM C[C@H](OCC(F)(F)F)/C(N)=N/[O-] 43516558 572240878 /nfs/dbraw/zinc/24/08/78/572240878.db2.gz WXTULVOBRRIIHA-VKHMYHEASA-N -1 3 186.133 0.700 10 30 ACEEHM C[C@H](OCc1ccco1)/C(N)=N/[O-] 43516562 572241070 /nfs/dbraw/zinc/24/10/70/572241070.db2.gz QIXJBQSBVDBZIU-LURJTMIESA-N -1 3 184.195 0.931 10 30 ACEEHM C[C@@H](OCC(F)(F)F)/C(N)=N/[O-] 43516559 572241356 /nfs/dbraw/zinc/24/13/56/572241356.db2.gz WXTULVOBRRIIHA-GSVOUGTGSA-N -1 3 186.133 0.700 10 30 ACEEHM C[C@@H](OCc1ccco1)/C(N)=N/[O-] 43516563 572241359 /nfs/dbraw/zinc/24/13/59/572241359.db2.gz QIXJBQSBVDBZIU-ZCFIWIBFSA-N -1 3 184.195 0.931 10 30 ACEEHM [O-]c1cc(O)ccc1/C=N/NCCO 76262062 572327814 /nfs/dbraw/zinc/32/78/14/572327814.db2.gz XUQVDXIKUIBEIZ-IZZDOVSWSA-N -1 3 196.206 0.014 10 30 ACEEHM [O-]c1ccccc1/C=N/NCCO 76262052 572328025 /nfs/dbraw/zinc/32/80/25/572328025.db2.gz FAOULCPMWPKQDD-YRNVUSSQSA-N -1 3 180.207 0.308 10 30 ACEEHM COC/C(C)=N/[O-] 59862339 572328886 /nfs/dbraw/zinc/32/88/86/572328886.db2.gz UGFAVLZNXICNCF-SNAWJCMRSA-N -1 3 103.121 0.483 10 30 ACEEHM CC(C)[C@H](N[C@@H](C)CC#N)C(=O)[O-] 238205973 572333939 /nfs/dbraw/zinc/33/39/39/572333939.db2.gz FQBDMRDCLPDQKL-YUMQZZPRSA-N -1 3 184.239 0.987 10 30 ACEEHM CC(C)C(C=O)(C(=O)N[O-])C(C)C 238207978 572336467 /nfs/dbraw/zinc/33/64/67/572336467.db2.gz FLPNZYJDTNJRTB-UHFFFAOYSA-N -1 3 187.239 0.989 10 30 ACEEHM CC(C)[C@H](N[C@H](C)CC#N)C(=O)[O-] 238206355 572337559 /nfs/dbraw/zinc/33/75/59/572337559.db2.gz FQBDMRDCLPDQKL-SFYZADRCSA-N -1 3 184.239 0.987 10 30 ACEEHM C#CC(CC)(CC)OC([O-])=NC(N)=O 238217876 572348794 /nfs/dbraw/zinc/34/87/94/572348794.db2.gz KPLDEIIPACGEAR-UHFFFAOYSA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC(CC)(CC)OC(=O)N=C(N)[O-] 238217876 572348796 /nfs/dbraw/zinc/34/87/96/572348796.db2.gz KPLDEIIPACGEAR-UHFFFAOYSA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC(CC)(CC)OC(=O)[N-]C(N)=O 238217876 572348799 /nfs/dbraw/zinc/34/87/99/572348799.db2.gz KPLDEIIPACGEAR-UHFFFAOYSA-N -1 3 198.222 0.983 10 30 ACEEHM C=C(CN1CCOC[C@H](C)C1)C(=O)[O-] 307175636 572350706 /nfs/dbraw/zinc/35/07/06/572350706.db2.gz WRTSZYMTPUVQIA-MRVPVSSYSA-N -1 3 199.250 0.596 10 30 ACEEHM N=C(N)NN=Cc1cc([O-])cc(F)c1 393679418 572351550 /nfs/dbraw/zinc/35/15/50/572351550.db2.gz RWZMPRPWMCWESR-UHFFFAOYSA-N -1 3 196.185 0.348 10 30 ACEEHM N#CC1(/C(N)=N/[O-])CC1 76571153 572351918 /nfs/dbraw/zinc/35/19/18/572351918.db2.gz JCMFGZFPOTYPKF-UHFFFAOYSA-N -1 3 125.131 0.037 10 30 ACEEHM [O-]N=C1c2ccccc2C[C@H]1O 307988868 572352510 /nfs/dbraw/zinc/35/25/10/572352510.db2.gz VFWKBAUMUYLUQZ-MRVPVSSYSA-N -1 3 163.176 0.782 10 30 ACEEHM C#CCNc1[n-]c(=O)nc2ccccc12 238649613 572355935 /nfs/dbraw/zinc/35/59/35/572355935.db2.gz GSQMXNOOYJAPNJ-UHFFFAOYSA-N -1 3 199.213 0.968 10 30 ACEEHM N#CCCCC[C@@H]1NC(=O)[N-]C1=O 238649956 572356006 /nfs/dbraw/zinc/35/60/06/572356006.db2.gz VUHMDLXZJFRNPD-LURJTMIESA-N -1 3 181.195 0.278 10 30 ACEEHM C#CCCCO[N-]C(C)=O 307139532 572357505 /nfs/dbraw/zinc/35/75/05/572357505.db2.gz AMAKUJQHGFAUCV-UHFFFAOYSA-N -1 3 141.170 0.468 10 30 ACEEHM CC(C)(C#N)CCN1CC(C(=O)[O-])C1 83639248 572362846 /nfs/dbraw/zinc/36/28/46/572362846.db2.gz XOIZKYOFXCKCIQ-UHFFFAOYSA-N -1 3 196.250 0.943 10 30 ACEEHM COc1ccc(C=NN)c([O-])c1 388422547 572363666 /nfs/dbraw/zinc/36/36/66/572363666.db2.gz ILMZLQNLRRMARL-UHFFFAOYSA-N -1 3 166.180 0.693 10 30 ACEEHM N[C@@H]1COc2ccccc2C1=N[O-] 307992444 572367667 /nfs/dbraw/zinc/36/76/67/572367667.db2.gz REXJDSKTHQJXHX-SSDOTTSWSA-N -1 3 178.191 0.585 10 30 ACEEHM C#CC(=O)[N-]O[C@H](C)CC 307194818 572368279 /nfs/dbraw/zinc/36/82/79/572368279.db2.gz QHNQXGOROAAKSP-ZCFIWIBFSA-N -1 3 141.170 0.466 10 30 ACEEHM N[C@H]1COc2ccccc2C1=N[O-] 307992445 572368370 /nfs/dbraw/zinc/36/83/70/572368370.db2.gz REXJDSKTHQJXHX-ZETCQYMHSA-N -1 3 178.191 0.585 10 30 ACEEHM CC#CCN(C)Cc1n[n-]c(=O)s1 307161930 572369347 /nfs/dbraw/zinc/36/93/47/572369347.db2.gz XTDZDCCRAMYSIL-UHFFFAOYSA-N -1 3 197.263 0.287 10 30 ACEEHM C[C@@H](C/C=C/CO)OCC=N[O-] 307994143 572370684 /nfs/dbraw/zinc/37/06/84/572370684.db2.gz ZYZPOEXRMXEQTP-MSNMZTBESA-N -1 3 173.212 0.790 10 30 ACEEHM C[C@@H](C/C=C\CO)OCC=N[O-] 307994145 572371111 /nfs/dbraw/zinc/37/11/11/572371111.db2.gz ZYZPOEXRMXEQTP-YMWBFPTGSA-N -1 3 173.212 0.790 10 30 ACEEHM C=CCCN(C)CC(=O)[N-]OC 307996618 572375428 /nfs/dbraw/zinc/37/54/28/572375428.db2.gz WPHAZUOVHXOJHS-UHFFFAOYSA-N -1 3 172.228 0.172 10 30 ACEEHM CC[C@@H](C)O[N-]C(=O)CCC=O 308000983 572381422 /nfs/dbraw/zinc/38/14/22/572381422.db2.gz ZMCXPBVUKQNPIH-SSDOTTSWSA-N -1 3 173.212 0.812 10 30 ACEEHM O=C1C=CC=CC1=N[O-] 394938345 572381563 /nfs/dbraw/zinc/38/15/63/572381563.db2.gz CLSCWLIZGNIRBE-UHFFFAOYSA-N -1 3 123.111 0.512 10 30 ACEEHM CC[C@H](C)O[N-]C(=O)CCC=O 308000984 572381726 /nfs/dbraw/zinc/38/17/26/572381726.db2.gz ZMCXPBVUKQNPIH-ZETCQYMHSA-N -1 3 173.212 0.812 10 30 ACEEHM C#C[C@@H](COC)[N-]C(=O)C(F)F 308001463 572383656 /nfs/dbraw/zinc/38/36/56/572383656.db2.gz ZSQPZKMZKHWFHY-YFKPBYRVSA-N -1 3 177.150 0.016 10 30 ACEEHM CCC(CC)n1cnc(/C(N)=N/[O-])n1 87173998 572384385 /nfs/dbraw/zinc/38/43/85/572384385.db2.gz IYLDYTJYIBPENO-UHFFFAOYSA-N -1 3 197.242 0.734 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCC[C@@H]2C[C@@H]21 307135027 572384690 /nfs/dbraw/zinc/38/46/90/572384690.db2.gz PMKZQPFHSCCNTN-WCABBAIRSA-N -1 3 193.246 0.853 10 30 ACEEHM C#C[C@H](COC)[N-]C(=O)C(F)F 308001462 572385320 /nfs/dbraw/zinc/38/53/20/572385320.db2.gz ZSQPZKMZKHWFHY-RXMQYKEDSA-N -1 3 177.150 0.016 10 30 ACEEHM CCOC(CC(=O)N[O-])OCC 308006178 572388228 /nfs/dbraw/zinc/38/82/28/572388228.db2.gz GSVHPCBZKLYEIE-UHFFFAOYSA-N -1 3 177.200 0.281 10 30 ACEEHM COCOc1ccccc1/C(N)=N/[O-] 83749025 572388699 /nfs/dbraw/zinc/38/86/99/572388699.db2.gz WZLNGBGSXSTFOB-UHFFFAOYSA-N -1 3 196.206 0.764 10 30 ACEEHM O=C([O-])C(CN1CCCCC1)=NO 308007786 572393913 /nfs/dbraw/zinc/39/39/13/572393913.db2.gz GDNCKDTXUUCHFM-UHFFFAOYSA-N -1 3 186.211 0.387 10 30 ACEEHM C#CC(=O)[N-]O[C@@H](C)CC 307194817 572398826 /nfs/dbraw/zinc/39/88/26/572398826.db2.gz QHNQXGOROAAKSP-LURJTMIESA-N -1 3 141.170 0.466 10 30 ACEEHM CCCOC(=O)C(C#N)=C(C)[O-] 238231263 572399420 /nfs/dbraw/zinc/39/94/20/572399420.db2.gz ZEGXZWMRIVHZDK-SSDOTTSWSA-N -1 3 169.180 0.668 10 30 ACEEHM CC[C@@H](C#N)S(=O)(=O)[N-]CCF 308013057 572399995 /nfs/dbraw/zinc/39/99/95/572399995.db2.gz QBHNDHJEANEPJS-LURJTMIESA-N -1 3 194.231 0.177 10 30 ACEEHM CC[C@H](C#N)S(=O)(=O)[N-]CCF 308013067 572400069 /nfs/dbraw/zinc/40/00/69/572400069.db2.gz QBHNDHJEANEPJS-ZCFIWIBFSA-N -1 3 194.231 0.177 10 30 ACEEHM C#C[C@@](C)(CCC)OC([O-])=NC(N)=O 238231191 572400642 /nfs/dbraw/zinc/40/06/42/572400642.db2.gz UMMWDKAYJIFIJA-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM C#C[C@@](C)(CCC)OC(=O)N=C(N)[O-] 238231191 572400647 /nfs/dbraw/zinc/40/06/47/572400647.db2.gz UMMWDKAYJIFIJA-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM C#C[C@@](C)(CCC)OC(=O)[N-]C(N)=O 238231191 572400648 /nfs/dbraw/zinc/40/06/48/572400648.db2.gz UMMWDKAYJIFIJA-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM CCCOC(=O)C(C#N)=C(C)[O-] 238230102 572401123 /nfs/dbraw/zinc/40/11/23/572401123.db2.gz ZEGXZWMRIVHZDK-ZETCQYMHSA-N -1 3 169.180 0.668 10 30 ACEEHM O=C(CC#Cc1ccccc1)N[O-] 307257440 572406154 /nfs/dbraw/zinc/40/61/54/572406154.db2.gz BBRWIZQIUDPNAF-UHFFFAOYSA-N -1 3 175.187 0.934 10 30 ACEEHM C=C(CN1CC(C)(C)C1)C(=O)[O-] 307280520 572418590 /nfs/dbraw/zinc/41/85/90/572418590.db2.gz ZEORDXVOSGTWGU-UHFFFAOYSA-N -1 3 169.224 0.969 10 30 ACEEHM C#CCSc1nc([O-])cs1 307273331 572422770 /nfs/dbraw/zinc/42/27/70/572422770.db2.gz WGKRKBMVYSMEQI-UHFFFAOYSA-N -1 3 171.246 0.982 10 30 ACEEHM C[C@@H]1CCN([O-])C(=O)C1 104831762 572424467 /nfs/dbraw/zinc/42/44/67/572424467.db2.gz MQDXLDAKWZUTGX-RXMQYKEDSA-N -1 3 129.159 0.634 10 30 ACEEHM C[C@H]1CCN([O-])C(=O)C1 104831764 572426143 /nfs/dbraw/zinc/42/61/43/572426143.db2.gz MQDXLDAKWZUTGX-YFKPBYRVSA-N -1 3 129.159 0.634 10 30 ACEEHM CC(C)N(CCC#N)C[C@H](N)C(=O)[O-] 83832654 572430749 /nfs/dbraw/zinc/43/07/49/572430749.db2.gz HHLIFBPCZJJLOQ-QMMMGPOBSA-N -1 3 199.254 0.022 10 30 ACEEHM CC#CCCCC(=O)N[O-] 307312801 572431242 /nfs/dbraw/zinc/43/12/42/572431242.db2.gz GRYFODPEDGDPFS-UHFFFAOYSA-N -1 3 141.170 0.685 10 30 ACEEHM CC(C)N(CCC#N)C[C@@H](N)C(=O)[O-] 83832656 572431287 /nfs/dbraw/zinc/43/12/87/572431287.db2.gz HHLIFBPCZJJLOQ-MRVPVSSYSA-N -1 3 199.254 0.022 10 30 ACEEHM CC(=O)C(C)=N[N-]c1cc(N)[nH]n1 308022099 572432129 /nfs/dbraw/zinc/43/21/29/572432129.db2.gz OJAKPSDKKNUOTL-UHFFFAOYSA-N -1 3 181.199 0.369 10 30 ACEEHM NC(=O)N=Cc1ccc(O)cc1[O-] 308022380 572432778 /nfs/dbraw/zinc/43/27/78/572432778.db2.gz UJQLPJILWVHRSO-UHFFFAOYSA-N -1 3 180.163 0.595 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CCOC[C@@H]1C 300945201 572436329 /nfs/dbraw/zinc/43/63/29/572436329.db2.gz DXHSGVYBYDOEBM-WPRPVWTQSA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCOC[C@@H]1C 300945199 572437799 /nfs/dbraw/zinc/43/77/99/572437799.db2.gz DXHSGVYBYDOEBM-WCBMZHEXSA-N -1 3 197.234 0.089 10 30 ACEEHM CN1CCC(=NOCC(=O)[O-])CC1 68892511 572442241 /nfs/dbraw/zinc/44/22/41/572442241.db2.gz JCTBQYDAKAVXFS-UHFFFAOYSA-N -1 3 186.211 0.169 10 30 ACEEHM C[C@@H](C=N[O-])N(C)C(=O)c1cc[nH]n1 714441129 572442570 /nfs/dbraw/zinc/44/25/70/572442570.db2.gz DROIVDMPDKQCKA-LURJTMIESA-N -1 3 196.210 0.330 10 30 ACEEHM C[C@@H](C=N[O-])N(C)C(=O)c1ccn[nH]1 714441129 572442576 /nfs/dbraw/zinc/44/25/76/572442576.db2.gz DROIVDMPDKQCKA-LURJTMIESA-N -1 3 196.210 0.330 10 30 ACEEHM CN1C[C@@H](CC#N)[C@@H](C(=O)[O-])C1 250553518 572443515 /nfs/dbraw/zinc/44/35/15/572443515.db2.gz APYRWUKBZPUCNH-RQJHMYQMSA-N -1 3 168.196 0.162 10 30 ACEEHM C[C@H](C=N[O-])N(C)C(=O)c1cc[nH]n1 714441130 572444036 /nfs/dbraw/zinc/44/40/36/572444036.db2.gz DROIVDMPDKQCKA-ZCFIWIBFSA-N -1 3 196.210 0.330 10 30 ACEEHM C[C@H](C=N[O-])N(C)C(=O)c1ccn[nH]1 714441130 572444041 /nfs/dbraw/zinc/44/40/41/572444041.db2.gz DROIVDMPDKQCKA-ZCFIWIBFSA-N -1 3 196.210 0.330 10 30 ACEEHM CN1C[C@H](CC#N)[C@@H](C(=O)[O-])C1 250553517 572444984 /nfs/dbraw/zinc/44/49/84/572444984.db2.gz APYRWUKBZPUCNH-BQBZGAKWSA-N -1 3 168.196 0.162 10 30 ACEEHM N#CCC1(CN2CC(C(=O)[O-])C2)CC1 83854836 572445527 /nfs/dbraw/zinc/44/55/27/572445527.db2.gz LGJLAFHUZYUUQT-UHFFFAOYSA-N -1 3 194.234 0.697 10 30 ACEEHM O=C([O-])CO/N=C1/CN2CCC1CC2 68892723 572450312 /nfs/dbraw/zinc/45/03/12/572450312.db2.gz WOWQBSLWIBJBNN-NTMALXAHSA-N -1 3 198.222 0.169 10 30 ACEEHM N/C(=N/[O-])c1ncn(CCC2CC2)n1 83940219 572450609 /nfs/dbraw/zinc/45/06/09/572450609.db2.gz XRMSQRZMOISTDW-UHFFFAOYSA-N -1 3 195.226 0.173 10 30 ACEEHM C[C@H](C/C=C/CO)OCC=N[O-] 308031246 572451200 /nfs/dbraw/zinc/45/12/00/572451200.db2.gz ZYZPOEXRMXEQTP-LWKHZOSPSA-N -1 3 173.212 0.790 10 30 ACEEHM CCO[N-]S(=O)(=O)[C@H](C#N)CC 83918039 572455493 /nfs/dbraw/zinc/45/54/93/572455493.db2.gz OBDXPNUQJBPCBZ-LURJTMIESA-N -1 3 192.240 0.159 10 30 ACEEHM N/C(=N/[O-])c1ncn(C2CCCC2)n1 61843699 572456935 /nfs/dbraw/zinc/45/69/35/572456935.db2.gz SNRRBFAPJYUFAS-UHFFFAOYSA-N -1 3 195.226 0.488 10 30 ACEEHM CC[C@H](C)n1cnc(/C(N)=N/[O-])n1 61843614 572457430 /nfs/dbraw/zinc/45/74/30/572457430.db2.gz DSYDFYYRJMPIQP-YFKPBYRVSA-N -1 3 183.215 0.344 10 30 ACEEHM CC[C@@H](C)n1cnc(/C(N)=N/[O-])n1 61843613 572458035 /nfs/dbraw/zinc/45/80/35/572458035.db2.gz DSYDFYYRJMPIQP-RXMQYKEDSA-N -1 3 183.215 0.344 10 30 ACEEHM CCO[N-]S(=O)(=O)[C@@H](C#N)CC 83918040 572458041 /nfs/dbraw/zinc/45/80/41/572458041.db2.gz OBDXPNUQJBPCBZ-ZCFIWIBFSA-N -1 3 192.240 0.159 10 30 ACEEHM CCCCn1cnc(/C(N)=N/[O-])n1 61843678 572459465 /nfs/dbraw/zinc/45/94/65/572459465.db2.gz NEUAFJQESGYDMD-UHFFFAOYSA-N -1 3 183.215 0.173 10 30 ACEEHM CCN([O-])C(=O)[C@@H](O)c1ccccc1 238253691 572460539 /nfs/dbraw/zinc/46/05/39/572460539.db2.gz WOJYWOYPBBEPES-VIFPVBQESA-N -1 3 195.218 0.958 10 30 ACEEHM CCN([O-])C(=O)[C@H](O)c1ccccc1 238253718 572461719 /nfs/dbraw/zinc/46/17/19/572461719.db2.gz WOJYWOYPBBEPES-SECBINFHSA-N -1 3 195.218 0.958 10 30 ACEEHM C=C(CN1CCCOC[C@H]1C)C(=O)[O-] 307371413 572463731 /nfs/dbraw/zinc/46/37/31/572463731.db2.gz PZAWFXIZIYCKTJ-SECBINFHSA-N -1 3 199.250 0.738 10 30 ACEEHM N#CCCN[C@H](C(=O)[O-])C1CC1 61895260 572466170 /nfs/dbraw/zinc/46/61/70/572466170.db2.gz IIADXXOGQLDPMF-ZETCQYMHSA-N -1 3 168.196 0.353 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCOC[C@H]1C 300945195 572472098 /nfs/dbraw/zinc/47/20/98/572472098.db2.gz DXHSGVYBYDOEBM-PSASIEDQSA-N -1 3 197.234 0.089 10 30 ACEEHM C=C(CSCCN(C)C)C(=O)[O-] 87416541 572475271 /nfs/dbraw/zinc/47/52/71/572475271.db2.gz XDQQOYKZFVYFGR-UHFFFAOYSA-N -1 3 189.280 0.922 10 30 ACEEHM C=CCOc1ccc(=O)[n-]n1 307394371 572481129 /nfs/dbraw/zinc/48/11/29/572481129.db2.gz MGFMPTLVMOSCSE-UHFFFAOYSA-N -1 3 152.153 0.335 10 30 ACEEHM CN1CC[C@H](C#N)[C@@H](C(=O)[O-])CC1 250587592 572486493 /nfs/dbraw/zinc/48/64/93/572486493.db2.gz GWZQHCYBGOULKE-SFYZADRCSA-N -1 3 182.223 0.553 10 30 ACEEHM CN1CC[C@H](C(=O)[O-])[C@H](C#N)CC1 250587595 572487271 /nfs/dbraw/zinc/48/72/71/572487271.db2.gz GWZQHCYBGOULKE-YUMQZZPRSA-N -1 3 182.223 0.553 10 30 ACEEHM CCC(CO)=N[O-] 307772461 572488175 /nfs/dbraw/zinc/48/81/75/572488175.db2.gz KPKGFLHNCQYFOZ-UHFFFAOYSA-N -1 3 103.121 0.219 10 30 ACEEHM CCOCc1nc(CC#N)n[n-]1 84065479 572488892 /nfs/dbraw/zinc/48/88/92/572488892.db2.gz UOQMAFXBHSMMBN-UHFFFAOYSA-N -1 3 166.184 0.407 10 30 ACEEHM CCOCc1nnc(CC#N)[n-]1 84065479 572488897 /nfs/dbraw/zinc/48/88/97/572488897.db2.gz UOQMAFXBHSMMBN-UHFFFAOYSA-N -1 3 166.184 0.407 10 30 ACEEHM CCOCc1n[n-]c(CC#N)n1 84065479 572488898 /nfs/dbraw/zinc/48/88/98/572488898.db2.gz UOQMAFXBHSMMBN-UHFFFAOYSA-N -1 3 166.184 0.407 10 30 ACEEHM CCN[C@H](C(=O)N[O-])c1ccccc1 238265955 572489682 /nfs/dbraw/zinc/48/96/82/572489682.db2.gz JAHRNDKPMZOXFS-VIFPVBQESA-N -1 3 194.234 0.843 10 30 ACEEHM CN1CC[C@H](C(=O)[O-])[C@@H](CC#N)C1 250608125 572490679 /nfs/dbraw/zinc/49/06/79/572490679.db2.gz LXKUIFQLSQIHND-YUMQZZPRSA-N -1 3 182.223 0.553 10 30 ACEEHM CC(=N[O-])[C@H](C)O 307773519 572491876 /nfs/dbraw/zinc/49/18/76/572491876.db2.gz LJOBNZKCJNRMFE-BYPYZUCNSA-N -1 3 103.121 0.217 10 30 ACEEHM CN1CC[C@@H](C(=O)[O-])[C@@H](CC#N)C1 250608123 572492156 /nfs/dbraw/zinc/49/21/56/572492156.db2.gz LXKUIFQLSQIHND-JGVFFNPUSA-N -1 3 182.223 0.553 10 30 ACEEHM Cc1ccc(NCC(=O)N[O-])cc1 44881387 572495847 /nfs/dbraw/zinc/49/58/47/572495847.db2.gz USAJLDRNEOVHJV-UHFFFAOYSA-N -1 3 180.207 0.912 10 30 ACEEHM CN1CC[C@H](C#N)[C@@H](C(=O)[O-])C1 250631921 572498531 /nfs/dbraw/zinc/49/85/31/572498531.db2.gz RIADBGAFKKGYON-RQJHMYQMSA-N -1 3 168.196 0.162 10 30 ACEEHM CN1CC[C@@H](C#N)[C@@H](C(=O)[O-])C1 250631919 572499830 /nfs/dbraw/zinc/49/98/30/572499830.db2.gz RIADBGAFKKGYON-BQBZGAKWSA-N -1 3 168.196 0.162 10 30 ACEEHM CN1CCC[C@@H](C#N)[C@@H](C(=O)[O-])C1 250642226 572501579 /nfs/dbraw/zinc/50/15/79/572501579.db2.gz UCBPVYLMQOUYEE-YUMQZZPRSA-N -1 3 182.223 0.553 10 30 ACEEHM CN1CCC[C@H](C#N)[C@@H](C(=O)[O-])C1 250642223 572501775 /nfs/dbraw/zinc/50/17/75/572501775.db2.gz UCBPVYLMQOUYEE-SFYZADRCSA-N -1 3 182.223 0.553 10 30 ACEEHM CN(CC#N)C(=O)c1ccc([O-])cc1 45049195 572502291 /nfs/dbraw/zinc/50/22/91/572502291.db2.gz DNUGRYAMTWYLKL-UHFFFAOYSA-N -1 3 190.202 0.988 10 30 ACEEHM O=c1cc(C=NCCO)[nH]c(=S)[n-]1 308044325 572507085 /nfs/dbraw/zinc/50/70/85/572507085.db2.gz FEUAAVYTKLZSOG-YWEYNIOJSA-N -1 3 199.235 0.256 10 30 ACEEHM C#CC[C@@](C)(CC)OC([O-])=NC(N)=O 238276022 572507967 /nfs/dbraw/zinc/50/79/67/572507967.db2.gz BOXCWHMBHWMAIS-SECBINFHSA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC[C@@](C)(CC)OC(=O)N=C(N)[O-] 238276022 572507972 /nfs/dbraw/zinc/50/79/72/572507972.db2.gz BOXCWHMBHWMAIS-SECBINFHSA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC[C@@](C)(CC)OC(=O)[N-]C(N)=O 238276022 572507977 /nfs/dbraw/zinc/50/79/77/572507977.db2.gz BOXCWHMBHWMAIS-SECBINFHSA-N -1 3 198.222 0.983 10 30 ACEEHM C[C@@H](C=N[O-])N(C)Cc1cnccn1 714466018 572509605 /nfs/dbraw/zinc/50/96/05/572509605.db2.gz HXZOOBZMQYDPLU-QMMMGPOBSA-N -1 3 194.238 0.757 10 30 ACEEHM C#Cc1cnc([N+](=O)[O-])[n-]1 307435382 572511904 /nfs/dbraw/zinc/51/19/04/572511904.db2.gz NRRJAGOBQWSMNM-UHFFFAOYSA-N -1 3 137.098 0.299 10 30 ACEEHM C#Cc1c[n-]c([N+](=O)[O-])n1 307435382 572511910 /nfs/dbraw/zinc/51/19/10/572511910.db2.gz NRRJAGOBQWSMNM-UHFFFAOYSA-N -1 3 137.098 0.299 10 30 ACEEHM C#CCN(C)[C@@H]1CC[C@H]1C(=O)[O-] 307432894 572513342 /nfs/dbraw/zinc/51/33/42/572513342.db2.gz IZVOHGJVDFMIKR-HTQZYQBOSA-N -1 3 167.208 0.415 10 30 ACEEHM O=CNC1=C([O-])CCCC1=O 196489286 572514276 /nfs/dbraw/zinc/51/42/76/572514276.db2.gz DMQVFTYCMWJUNB-UHFFFAOYSA-N -1 3 155.153 0.255 10 30 ACEEHM CCOC([O-])=NC(=O)C=CC(C)=O 308047265 572514331 /nfs/dbraw/zinc/51/43/31/572514331.db2.gz HPJSDMPXOSOWMN-SNAWJCMRSA-N -1 3 185.179 0.404 10 30 ACEEHM CCOC(=O)[N-]C(=O)C=CC(C)=O 308047265 572514333 /nfs/dbraw/zinc/51/43/33/572514333.db2.gz HPJSDMPXOSOWMN-SNAWJCMRSA-N -1 3 185.179 0.404 10 30 ACEEHM CCN[C@@H](C(=O)N[O-])c1ccccc1 238284397 572521711 /nfs/dbraw/zinc/52/17/11/572521711.db2.gz JAHRNDKPMZOXFS-SECBINFHSA-N -1 3 194.234 0.843 10 30 ACEEHM C=C[C@@H](CC)OC([O-])=NC(N)=O 238286435 572522134 /nfs/dbraw/zinc/52/21/34/572522134.db2.gz LTTWKTVIELEIDC-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C[C@@H](CC)OC(=O)N=C(N)[O-] 238286435 572522137 /nfs/dbraw/zinc/52/21/37/572522137.db2.gz LTTWKTVIELEIDC-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C[C@@H](CC)OC(=O)[N-]C(N)=O 238286435 572522143 /nfs/dbraw/zinc/52/21/43/572522143.db2.gz LTTWKTVIELEIDC-YFKPBYRVSA-N -1 3 172.184 0.756 10 30 ACEEHM N#CCCNC[C@@H]1CCC[C@H]1C(=O)[O-] 84307453 572524206 /nfs/dbraw/zinc/52/42/06/572524206.db2.gz NILSRMCYORZASN-DTWKUNHWSA-N -1 3 196.250 0.991 10 30 ACEEHM N#CCCNC[C@@H]1CCC[C@@H]1C(=O)[O-] 84307459 572525203 /nfs/dbraw/zinc/52/52/03/572525203.db2.gz NILSRMCYORZASN-IUCAKERBSA-N -1 3 196.250 0.991 10 30 ACEEHM Cc1nnc(-c2ncc(CC#N)[n-]2)o1 74276501 572525695 /nfs/dbraw/zinc/52/56/95/572525695.db2.gz WRJYHCYQHFRPLJ-UHFFFAOYSA-N -1 3 189.178 0.834 10 30 ACEEHM Cc1nnc(-c2nc(CC#N)c[n-]2)o1 74276501 572525698 /nfs/dbraw/zinc/52/56/98/572525698.db2.gz WRJYHCYQHFRPLJ-UHFFFAOYSA-N -1 3 189.178 0.834 10 30 ACEEHM C#CC[C@](C)(CC)OC([O-])=NC(N)=O 238287553 572526001 /nfs/dbraw/zinc/52/60/01/572526001.db2.gz BOXCWHMBHWMAIS-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC[C@](C)(CC)OC(=O)N=C(N)[O-] 238287553 572526005 /nfs/dbraw/zinc/52/60/05/572526005.db2.gz BOXCWHMBHWMAIS-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM C#CC[C@](C)(CC)OC(=O)[N-]C(N)=O 238287553 572526010 /nfs/dbraw/zinc/52/60/10/572526010.db2.gz BOXCWHMBHWMAIS-VIFPVBQESA-N -1 3 198.222 0.983 10 30 ACEEHM N#CCCNC[C@H]1CCC[C@@H]1C(=O)[O-] 84307456 572527096 /nfs/dbraw/zinc/52/70/96/572527096.db2.gz NILSRMCYORZASN-BDAKNGLRSA-N -1 3 196.250 0.991 10 30 ACEEHM [O-]N=CCOCCCCO 307790580 572528619 /nfs/dbraw/zinc/52/86/19/572528619.db2.gz HZFSVYLGZZGEPL-UHFFFAOYSA-N -1 3 147.174 0.236 10 30 ACEEHM N#CCc1c[n-]c(-c2ncsn2)n1 74272958 572529681 /nfs/dbraw/zinc/52/96/81/572529681.db2.gz BQHVCEDZRCQBEA-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM N#CCc1cnc(-c2ncsn2)[n-]1 74272958 572529686 /nfs/dbraw/zinc/52/96/86/572529686.db2.gz BQHVCEDZRCQBEA-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM C=CCON=C([O-])OC 307441921 572529921 /nfs/dbraw/zinc/52/99/21/572529921.db2.gz BREPFWGRPIJTKE-UHFFFAOYSA-N -1 3 131.131 0.460 10 30 ACEEHM C=CCO[N-]C(=O)OC 307441921 572529925 /nfs/dbraw/zinc/52/99/25/572529925.db2.gz BREPFWGRPIJTKE-UHFFFAOYSA-N -1 3 131.131 0.460 10 30 ACEEHM C#CCN(C)[C@H]1CC[C@@H]1C(=O)[O-] 307432902 572532377 /nfs/dbraw/zinc/53/23/77/572532377.db2.gz IZVOHGJVDFMIKR-YUMQZZPRSA-N -1 3 167.208 0.415 10 30 ACEEHM C[C@@H](C=O)N(C)c1cc(=O)[n-]cn1 714479517 572533939 /nfs/dbraw/zinc/53/39/39/572533939.db2.gz IHUGHYBOKBIRHP-LURJTMIESA-N -1 3 181.195 0.206 10 30 ACEEHM C[C@H](C=O)N(C)c1cc(=O)[n-]cn1 714479522 572534680 /nfs/dbraw/zinc/53/46/80/572534680.db2.gz IHUGHYBOKBIRHP-ZCFIWIBFSA-N -1 3 181.195 0.206 10 30 ACEEHM CN([O-])C(=O)[C@H](O)Cc1ccccc1 238295488 572537940 /nfs/dbraw/zinc/53/79/40/572537940.db2.gz DJCVJKKXTHJCJI-SECBINFHSA-N -1 3 195.218 0.438 10 30 ACEEHM CN([O-])C(=O)[C@@H](O)Cc1ccccc1 238295363 572538117 /nfs/dbraw/zinc/53/81/17/572538117.db2.gz DJCVJKKXTHJCJI-VIFPVBQESA-N -1 3 195.218 0.438 10 30 ACEEHM CN([O-])C(=O)[C@H](N)Cc1ccccc1 238295474 572538439 /nfs/dbraw/zinc/53/84/39/572538439.db2.gz WYINSMDUOWPBOC-SECBINFHSA-N -1 3 194.234 0.404 10 30 ACEEHM CN(C)CCC#CC#CCCC(=O)[O-] 238295740 572539301 /nfs/dbraw/zinc/53/93/01/572539301.db2.gz UZWYBRCWEMLUGA-UHFFFAOYSA-N -1 3 193.246 0.810 10 30 ACEEHM CN([O-])C(=O)[C@@H](N)Cc1ccccc1 238295349 572539495 /nfs/dbraw/zinc/53/94/95/572539495.db2.gz WYINSMDUOWPBOC-VIFPVBQESA-N -1 3 194.234 0.404 10 30 ACEEHM C#CCN(C[C@H](C)O)C[C@@H](C)C(=O)[O-] 251071022 572540068 /nfs/dbraw/zinc/54/00/68/572540068.db2.gz FJRQBXCXWQIDKD-BDAKNGLRSA-N -1 3 199.250 0.023 10 30 ACEEHM C#CCN(C[C@H](C)O)C[C@H](C)C(=O)[O-] 251071025 572540227 /nfs/dbraw/zinc/54/02/27/572540227.db2.gz FJRQBXCXWQIDKD-IUCAKERBSA-N -1 3 199.250 0.023 10 30 ACEEHM C#CCc1c(C)[n-]oc1=O 307578880 572541564 /nfs/dbraw/zinc/54/15/64/572541564.db2.gz SUKFMXNLHHWVDD-UHFFFAOYSA-N -1 3 137.138 0.452 10 30 ACEEHM NC(=O)c1sccc1C=N[O-] 307798516 572544306 /nfs/dbraw/zinc/54/43/06/572544306.db2.gz MUILALDDRRAFHA-UHFFFAOYSA-N -1 3 170.193 0.655 10 30 ACEEHM CCOC(=O)c1cn[n-]c1OCC#N 238303405 572545647 /nfs/dbraw/zinc/54/56/47/572545647.db2.gz BLEOKLJPSYYJHA-UHFFFAOYSA-N -1 3 195.178 0.489 10 30 ACEEHM CCOC(=O)c1c[n-]nc1OCC#N 238303405 572545651 /nfs/dbraw/zinc/54/56/51/572545651.db2.gz BLEOKLJPSYYJHA-UHFFFAOYSA-N -1 3 195.178 0.489 10 30 ACEEHM CC(=NO)c1c(C)nc(C)[n-]c1=O 308059656 572546771 /nfs/dbraw/zinc/54/67/71/572546771.db2.gz BTYWDVLKKQIJPL-UHFFFAOYSA-N -1 3 181.195 0.997 10 30 ACEEHM CC(=N[O-])c1c(C)nc(C)[nH]c1=O 308059656 572546774 /nfs/dbraw/zinc/54/67/74/572546774.db2.gz BTYWDVLKKQIJPL-UHFFFAOYSA-N -1 3 181.195 0.997 10 30 ACEEHM CN[C@@H](CON=C(C)C)C(=O)[O-] 238306115 572548453 /nfs/dbraw/zinc/54/84/53/572548453.db2.gz WQEGPBKZRTWOJJ-LURJTMIESA-N -1 3 174.200 0.071 10 30 ACEEHM CN[C@H](CON=C(C)C)C(=O)[O-] 238310932 572551521 /nfs/dbraw/zinc/55/15/21/572551521.db2.gz WQEGPBKZRTWOJJ-ZCFIWIBFSA-N -1 3 174.200 0.071 10 30 ACEEHM CCC(=N[O-])[C@H](O)CC 307804253 572555578 /nfs/dbraw/zinc/55/55/78/572555578.db2.gz JYCWLTUXBOMDKT-ZCFIWIBFSA-N -1 3 131.175 0.998 10 30 ACEEHM CCC(=N[O-])[C@@H](O)CC 307804252 572555957 /nfs/dbraw/zinc/55/59/57/572555957.db2.gz JYCWLTUXBOMDKT-LURJTMIESA-N -1 3 131.175 0.998 10 30 ACEEHM C#CCON=c1ccc(C#N)n[n-]1 307504728 572565442 /nfs/dbraw/zinc/56/54/42/572565442.db2.gz YTSOHXBIOIFUSN-UHFFFAOYSA-N -1 3 174.163 0.325 10 30 ACEEHM CC(C)(C)C(CO)=N[O-] 307818452 572567356 /nfs/dbraw/zinc/56/73/56/572567356.db2.gz VZQQDXGQYXPCCI-UHFFFAOYSA-N -1 3 131.175 0.855 10 30 ACEEHM C#CCON=c1nccc(C)[n-]1 306222332 572570893 /nfs/dbraw/zinc/57/08/93/572570893.db2.gz WDBSLPRYYQSBLX-UHFFFAOYSA-N -1 3 163.180 0.762 10 30 ACEEHM C#C[C@H](NC/C=C\C(=O)[O-])C(C)C 308065181 572570993 /nfs/dbraw/zinc/57/09/93/572570993.db2.gz JRJQIJNYWHOFIA-UDIARPCQSA-N -1 3 181.235 0.875 10 30 ACEEHM C#C[C@@H](NC/C=C\C(=O)[O-])C(C)C 308065180 572572118 /nfs/dbraw/zinc/57/21/18/572572118.db2.gz 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/nfs/dbraw/zinc/57/81/39/572578139.db2.gz KXOMEGWGONNGLN-ZETCQYMHSA-N -1 3 155.197 0.856 10 30 ACEEHM C#C[C@H](C)N(C)Cc1n[n-]c(=O)s1 306223924 572579132 /nfs/dbraw/zinc/57/91/32/572579132.db2.gz CLFXBVXZXJVCNH-LURJTMIESA-N -1 3 197.263 0.285 10 30 ACEEHM C#CCN(CCOC)C[C@@H](C)C(=O)[O-] 71742001 572579854 /nfs/dbraw/zinc/57/98/54/572579854.db2.gz LZIVDHDVFJVCPT-SECBINFHSA-N -1 3 199.250 0.289 10 30 ACEEHM C#CCN(CC=C)C[C@H](C)C(=O)[O-] 71741966 572579909 /nfs/dbraw/zinc/57/99/09/572579909.db2.gz ATHZBMHXYQHXEC-VIFPVBQESA-N -1 3 181.235 0.828 10 30 ACEEHM C#CCO[N-]C(=O)CC=C 306257619 572580083 /nfs/dbraw/zinc/58/00/83/572580083.db2.gz QDMLSKDLRUSWFZ-UHFFFAOYSA-N -1 3 139.154 0.244 10 30 ACEEHM C#CCN(C[C@@H](C)O)C[C@@H](C)C(=O)[O-] 71741949 572580147 /nfs/dbraw/zinc/58/01/47/572580147.db2.gz FJRQBXCXWQIDKD-RKDXNWHRSA-N -1 3 199.250 0.023 10 30 ACEEHM C#CCN(CCC(=O)[O-])[C@@H](CC)CO 71741918 572580794 /nfs/dbraw/zinc/58/07/94/572580794.db2.gz UMCPKNMSHOVCJF-VIFPVBQESA-N -1 3 199.250 0.167 10 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ATHZBMHXYQHXEC-SECBINFHSA-N -1 3 181.235 0.828 10 30 ACEEHM C#CCON=c1cc([N+](=O)[O-])cc[n-]1 306213249 572588812 /nfs/dbraw/zinc/58/88/12/572588812.db2.gz TURGTJLKIOTIFD-UHFFFAOYSA-N -1 3 193.162 0.967 10 30 ACEEHM C#CC[N-]C(=O)C(F)(F)C(C)(C)O 307529648 572589032 /nfs/dbraw/zinc/58/90/32/572589032.db2.gz UUUXRGVJTOQGMK-UHFFFAOYSA-N -1 3 191.177 0.142 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])C1CCC1 87585473 572589107 /nfs/dbraw/zinc/58/91/07/572589107.db2.gz OBCBLBQHTZDBBU-MRVPVSSYSA-N -1 3 167.208 0.463 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])C1CCC1 87585472 572589974 /nfs/dbraw/zinc/58/99/74/572589974.db2.gz OBCBLBQHTZDBBU-QMMMGPOBSA-N -1 3 167.208 0.463 10 30 ACEEHM CC(Cc1cc(=O)[n-]c(=O)[nH]1)=NO 255966742 572590294 /nfs/dbraw/zinc/59/02/94/572590294.db2.gz CGYXIAZKKFBCEX-UHFFFAOYSA-N -1 3 183.167 0.280 10 30 ACEEHM C#C[C@@H](C)N(C)Cc1n[n-]c(=O)s1 306223925 572592006 /nfs/dbraw/zinc/59/20/06/572592006.db2.gz CLFXBVXZXJVCNH-ZCFIWIBFSA-N -1 3 197.263 0.285 10 30 ACEEHM C#CCONC(=O)c1cccc([O-])c1 306238121 572594634 /nfs/dbraw/zinc/59/46/34/572594634.db2.gz QUTDNZOOUCRGRY-UHFFFAOYSA-N -1 3 191.186 0.687 10 30 ACEEHM C#CCCCC(=O)[N-]OCC#C 308072811 572597619 /nfs/dbraw/zinc/59/76/19/572597619.db2.gz BJKHWKIXELNSQN-UHFFFAOYSA-N -1 3 165.192 0.471 10 30 ACEEHM C=C(CNCc1cnn(C)c1)C(=O)[O-] 236071682 572599027 /nfs/dbraw/zinc/59/90/27/572599027.db2.gz DZDZBLAZDNWYPB-UHFFFAOYSA-N -1 3 195.222 0.151 10 30 ACEEHM C#CC(=O)[N-]c1cc(C)no1 306353502 572599577 /nfs/dbraw/zinc/59/95/77/572599577.db2.gz ARRVQHQDGHIOGX-UHFFFAOYSA-N -1 3 150.137 0.555 10 30 ACEEHM C#CCO[N-]C(=O)CCCSC 308071866 572600875 /nfs/dbraw/zinc/60/08/75/572600875.db2.gz AZLVJWAAOYXPHT-UHFFFAOYSA-N -1 3 187.264 0.811 10 30 ACEEHM C#C[C@@H](C)NCc1ncccc1[O-] 307555079 572603650 /nfs/dbraw/zinc/60/36/50/572603650.db2.gz SSVUREHVZJAQDC-MRVPVSSYSA-N -1 3 176.219 0.899 10 30 ACEEHM NC1=CC(=N[O-])c2cccnc2C1=O 255980696 572603744 /nfs/dbraw/zinc/60/37/44/572603744.db2.gz JFUBDATVNZWNDU-UHFFFAOYSA-N -1 3 189.174 0.299 10 30 ACEEHM 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3 127.143 0.292 10 30 ACEEHM O=C(N[O-])C(F)(F)C(F)F 606247978 572613708 /nfs/dbraw/zinc/61/37/08/572613708.db2.gz SBJSSTRVXLEOSW-UHFFFAOYSA-N -1 3 161.054 0.392 10 30 ACEEHM CC1(C)C[C@]1(C)C(=O)N[O-] 606243750 572613777 /nfs/dbraw/zinc/61/37/77/572613777.db2.gz VIWJUIBRRHPIKM-SSDOTTSWSA-N -1 3 143.186 0.928 10 30 ACEEHM O=C(N[O-])c1ccsn1 606243425 572614130 /nfs/dbraw/zinc/61/41/30/572614130.db2.gz LBVSYPGIHXHVSL-UHFFFAOYSA-N -1 3 144.155 0.262 10 30 ACEEHM O=C(N[O-])[C@@H]1CC12CC2 606241883 572614229 /nfs/dbraw/zinc/61/42/29/572614229.db2.gz LOAICQSVTFADFN-BYPYZUCNSA-N -1 3 127.143 0.292 10 30 ACEEHM N#Cc1cnn2cccc2c1[O-] 115363034 572614311 /nfs/dbraw/zinc/61/43/11/572614311.db2.gz VWTXIQULWSYLAA-UHFFFAOYSA-N -1 3 159.148 0.912 10 30 ACEEHM C#CCONC(=O)c1ccc([O-])cc1 306334584 572614536 /nfs/dbraw/zinc/61/45/36/572614536.db2.gz IRKNTPFRWVJSPC-UHFFFAOYSA-N -1 3 191.186 0.687 10 30 ACEEHM O=C(N[O-])[C@H]1Cc2ccccc2CO1 606267012 572614636 /nfs/dbraw/zinc/61/46/36/572614636.db2.gz 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/nfs/dbraw/zinc/61/55/89/572615589.db2.gz QZWVXAUVRGXNAH-UHFFFAOYSA-N -1 3 151.112 0.537 10 30 ACEEHM C[C@@H]1C[C@]1(C)C(=O)N[O-] 606243967 572615727 /nfs/dbraw/zinc/61/57/27/572615727.db2.gz AEAAFOCGERYEFZ-XINAWCOVSA-N -1 3 129.159 0.538 10 30 ACEEHM C[C@H](C(=O)N[O-])C1CCC1 606243115 572615796 /nfs/dbraw/zinc/61/57/96/572615796.db2.gz ASXOQFKVRDSSQV-YFKPBYRVSA-N -1 3 143.186 0.928 10 30 ACEEHM C[C@@H](C(=O)N[O-])C1CCC1 606243114 572616173 /nfs/dbraw/zinc/61/61/73/572616173.db2.gz ASXOQFKVRDSSQV-RXMQYKEDSA-N -1 3 143.186 0.928 10 30 ACEEHM Cc1cccnc1CC(=O)N[O-] 606248227 572616320 /nfs/dbraw/zinc/61/63/20/572616320.db2.gz PHILAUKDBRIKKL-UHFFFAOYSA-N -1 3 166.180 0.438 10 30 ACEEHM O=C(N[O-])c1ccns1 606243308 572616401 /nfs/dbraw/zinc/61/64/01/572616401.db2.gz CBKXNKODZZAVSJ-UHFFFAOYSA-N -1 3 144.155 0.262 10 30 ACEEHM C[C@H]1C[C@]1(C)C(=O)N[O-] 606243965 572616453 /nfs/dbraw/zinc/61/64/53/572616453.db2.gz AEAAFOCGERYEFZ-NJGYIYPDSA-N -1 3 129.159 0.538 10 30 ACEEHM O=C(N[O-])c1ccc2cccnc2n1 606261756 572617095 /nfs/dbraw/zinc/61/70/95/572617095.db2.gz PZQWAULSAULTIR-UHFFFAOYSA-N -1 3 189.174 0.749 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CC1(C)C 307577781 572617373 /nfs/dbraw/zinc/61/73/73/572617373.db2.gz MPJJFAIQRUGISB-ZETCQYMHSA-N -1 3 167.208 0.714 10 30 ACEEHM O=C(N[O-])c1nccnc1Cl 606252935 572618656 /nfs/dbraw/zinc/61/86/56/572618656.db2.gz DQUMVORQNQGRRR-UHFFFAOYSA-N -1 3 173.559 0.249 10 30 ACEEHM C=C(CC)CN1CC(=O)[N-]C1=O 306308828 572618893 /nfs/dbraw/zinc/61/88/93/572618893.db2.gz RHFDNWUTMBBNOA-UHFFFAOYSA-N -1 3 168.196 0.504 10 30 ACEEHM N#Cc1c(N)ccc2c([O-])coc12 714113168 572624602 /nfs/dbraw/zinc/62/46/02/572624602.db2.gz OYVYAIBHMITBLW-UHFFFAOYSA-N -1 3 174.159 0.716 10 30 ACEEHM O=C(CSCc1ncc[nH]1)N[O-] 308078964 572628157 /nfs/dbraw/zinc/62/81/57/572628157.db2.gz HPVXFPAONWQOCF-UHFFFAOYSA-N -1 3 187.224 0.148 10 30 ACEEHM C#CCC(CC#C)C(=O)N[O-] 306471008 572628161 /nfs/dbraw/zinc/62/81/61/572628161.db2.gz YNJUUYPYTCTDQX-UHFFFAOYSA-N -1 3 151.165 0.155 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 306438770 572629694 /nfs/dbraw/zinc/62/96/94/572629694.db2.gz IQTFWIDQWNSMIE-KHQFGBGNSA-N -1 3 179.219 0.463 10 30 ACEEHM C=C[C@@H](C)[N-]S(=O)(=O)C(F)F 307620298 572630866 /nfs/dbraw/zinc/63/08/66/572630866.db2.gz IOHCFLBOFGRUKJ-SCSAIBSYSA-N -1 3 185.195 0.703 10 30 ACEEHM C#CCOC(=O)c1ccncc1[O-] 306400557 572632450 /nfs/dbraw/zinc/63/24/50/572632450.db2.gz OIHBQNJEHAYEEH-UHFFFAOYSA-N -1 3 177.159 0.577 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])C[C@@H](C)[C@@H]1C 306429132 572635118 /nfs/dbraw/zinc/63/51/18/572635118.db2.gz ODNWAPRTUNZNLS-KHQFGBGNSA-N -1 3 181.235 0.709 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCN(C)C[C@H]1C 301020663 572638810 /nfs/dbraw/zinc/63/88/10/572638810.db2.gz KAXGNYCBQREMQP-BDAKNGLRSA-N -1 3 198.266 0.262 10 30 ACEEHM C=C(CC)CN1CC(C(=O)[O-])C1 85060187 572642805 /nfs/dbraw/zinc/64/28/05/572642805.db2.gz CBSMTZWUGRTVJY-UHFFFAOYSA-N -1 3 169.224 0.969 10 30 ACEEHM [O-]N=Cc1ccc[n+]([O-])c1 256010046 572643482 /nfs/dbraw/zinc/64/34/82/572643482.db2.gz WXAHTINPWPNKQL-UHFFFAOYSA-N -1 3 138.126 0.128 10 30 ACEEHM O=C(C=N[O-])NCc1ccccc1 308081830 572644230 /nfs/dbraw/zinc/64/42/30/572644230.db2.gz OTUDFRDDTRVQPP-UHFFFAOYSA-N -1 3 178.191 0.763 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CC[C@H]1C 306438582 572644724 /nfs/dbraw/zinc/64/47/24/572644724.db2.gz MMMPQEBACPOYNF-VXNVDRBHSA-N -1 3 167.208 0.463 10 30 ACEEHM C=CCO[N-]C(=O)C=C(C)N 307648256 572646397 /nfs/dbraw/zinc/64/63/97/572646397.db2.gz DOAIEBXYQXSDDI-WAYWQWQTSA-N -1 3 156.185 0.083 10 30 ACEEHM O=C(COCc1ccco1)N[O-] 308085816 572648565 /nfs/dbraw/zinc/64/85/65/572648565.db2.gz NSIRYZQMDUOPFH-UHFFFAOYSA-N -1 3 171.152 0.302 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CCCOCC1 301052132 572650402 /nfs/dbraw/zinc/65/04/02/572650402.db2.gz VNQXCENWBFQENB-MRVPVSSYSA-N -1 3 185.223 0.348 10 30 ACEEHM C#CCOC(=O)c1csc(=O)[n-]1 306483824 572649652 /nfs/dbraw/zinc/64/96/52/572649652.db2.gz MUEGUWUUZXQROO-UHFFFAOYSA-N -1 3 183.188 0.226 10 30 ACEEHM C#CCC(C)(C)C(=O)N[O-] 306473049 572649758 /nfs/dbraw/zinc/64/97/58/572649758.db2.gz GXYOYCIUEKKFEK-UHFFFAOYSA-N -1 3 141.170 0.541 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])C[C@H](C)[C@@H]1C 306429134 572651478 /nfs/dbraw/zinc/65/14/78/572651478.db2.gz ODNWAPRTUNZNLS-OYNCUSHFSA-N -1 3 181.235 0.709 10 30 ACEEHM C/C(=C/CC#N)[C@@H](N)C(=O)[O-] 307857725 572655639 /nfs/dbraw/zinc/65/56/39/572655639.db2.gz HHBVTGMOXODUGY-CWVDAHFDSA-N -1 3 154.169 0.258 10 30 ACEEHM C/C(=C/CC#N)[C@H](N)C(=O)[O-] 307857726 572657101 /nfs/dbraw/zinc/65/71/01/572657101.db2.gz HHBVTGMOXODUGY-LMXCLXGDSA-N -1 3 154.169 0.258 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CC[C@@H]1C 306438580 572659244 /nfs/dbraw/zinc/65/92/44/572659244.db2.gz MMMPQEBACPOYNF-CBAPKCEASA-N -1 3 167.208 0.463 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])C[C@@H](C)[C@H]1C 306429133 572661178 /nfs/dbraw/zinc/66/11/78/572661178.db2.gz ODNWAPRTUNZNLS-NQMVMOMDSA-N -1 3 181.235 0.709 10 30 ACEEHM COc1cc(C=N[O-])cc(N)c1O 308087656 572664460 /nfs/dbraw/zinc/66/44/60/572664460.db2.gz FQFNUMMKKBJGOS-UHFFFAOYSA-N -1 3 182.179 0.791 10 30 ACEEHM C#CCON=c1[n-]c(C)ncc1C#N 306468735 572664538 /nfs/dbraw/zinc/66/45/38/572664538.db2.gz NIAJCTJGJWCHDG-UHFFFAOYSA-N -1 3 188.190 0.633 10 30 ACEEHM CCc1nc(CC=O)cc(=O)[n-]1 74338167 572664875 /nfs/dbraw/zinc/66/48/75/572664875.db2.gz UVNJHOHXCKYQOW-UHFFFAOYSA-N -1 3 166.180 0.074 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])C[C@H](C)[C@H]1C 306429135 572665171 /nfs/dbraw/zinc/66/51/71/572665171.db2.gz ODNWAPRTUNZNLS-QXFUBDJGSA-N -1 3 181.235 0.709 10 30 ACEEHM N#Cc1cncc(-c2cc(=O)[n-]cn2)c1 236412306 572665191 /nfs/dbraw/zinc/66/51/91/572665191.db2.gz GFVLZVAFTBTEAG-UHFFFAOYSA-N -1 3 198.185 0.704 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 306438774 572666149 /nfs/dbraw/zinc/66/61/49/572666149.db2.gz IQTFWIDQWNSMIE-QXFUBDJGSA-N -1 3 179.219 0.463 10 30 ACEEHM C=C(CN1CCN2CC[C@H]1C2)C(=O)[O-] 307607978 572667727 /nfs/dbraw/zinc/66/77/27/572667727.db2.gz DAJUMDZQDAYZDD-VIFPVBQESA-N -1 3 196.250 0.017 10 30 ACEEHM CO[N-]C(=O)C#CC1CCC1 306466684 572668538 /nfs/dbraw/zinc/66/85/38/572668538.db2.gz PSHDZOHKDVVWHJ-UHFFFAOYSA-N -1 3 153.181 0.468 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CC[C@H]1C 306438578 572668755 /nfs/dbraw/zinc/66/87/55/572668755.db2.gz MMMPQEBACPOYNF-APPZFPTMSA-N -1 3 167.208 0.463 10 30 ACEEHM C#CCOC(=O)c1ccc([O-])c(N)n1 306578797 572670311 /nfs/dbraw/zinc/67/03/11/572670311.db2.gz WJXIFBUNKKNITH-UHFFFAOYSA-N -1 3 192.174 0.159 10 30 ACEEHM C#C[C@@H](C)NCC(=C)C(=O)[O-] 235192597 572672051 /nfs/dbraw/zinc/67/20/51/572672051.db2.gz KFVFNXXWCRYZHD-SSDOTTSWSA-N -1 3 153.181 0.239 10 30 ACEEHM C=C(Cl)COC(=O)c1ncn[n-]1 308087437 572672533 /nfs/dbraw/zinc/67/25/33/572672533.db2.gz PUHVROXAGCABBR-UHFFFAOYSA-N -1 3 187.586 0.714 10 30 ACEEHM C=C(Cl)COC(=O)c1nnc[n-]1 308087437 572672537 /nfs/dbraw/zinc/67/25/37/572672537.db2.gz PUHVROXAGCABBR-UHFFFAOYSA-N -1 3 187.586 0.714 10 30 ACEEHM C=C(Cl)COC(=O)c1nc[n-]n1 308087437 572672541 /nfs/dbraw/zinc/67/25/41/572672541.db2.gz PUHVROXAGCABBR-UHFFFAOYSA-N -1 3 187.586 0.714 10 30 ACEEHM C#CCCN1CC(C)(C(=O)[O-])C1 307677002 572677327 /nfs/dbraw/zinc/67/73/27/572677327.db2.gz KNVGPRPDOXOZBR-UHFFFAOYSA-N -1 3 167.208 0.416 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCC1(C)C 307608308 572678874 /nfs/dbraw/zinc/67/88/74/572678874.db2.gz GKVDIXBMATXMRQ-JTQLQIEISA-N -1 3 181.235 0.853 10 30 ACEEHM C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[O-] 307635114 572679816 /nfs/dbraw/zinc/67/98/16/572679816.db2.gz UPTOIWXVGLDHES-YUMQZZPRSA-N -1 3 185.223 0.863 10 30 ACEEHM C=CC(C)(C)CN1CC(=O)[N-]C1=O 307633857 572680024 /nfs/dbraw/zinc/68/00/24/572680024.db2.gz RYOVBTCXMLOOSA-UHFFFAOYSA-N -1 3 182.223 0.750 10 30 ACEEHM O=C(N[O-])[C@@H]1NCCc2ccccc21 69635458 572681887 /nfs/dbraw/zinc/68/18/87/572681887.db2.gz KOYYJNRUKSDHFO-SECBINFHSA-N -1 3 192.218 0.379 10 30 ACEEHM O=C(N[O-])[C@H]1NCCc2ccccc21 69635456 572681969 /nfs/dbraw/zinc/68/19/69/572681969.db2.gz KOYYJNRUKSDHFO-VIFPVBQESA-N -1 3 192.218 0.379 10 30 ACEEHM C#C[C@@H](C)NC/C=C/C(=O)[O-] 235198627 572683274 /nfs/dbraw/zinc/68/32/74/572683274.db2.gz OKTAYOYYMYLHTC-SMMXGFFBSA-N -1 3 153.181 0.239 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCCOCC1 301052133 572683980 /nfs/dbraw/zinc/68/39/80/572683980.db2.gz VNQXCENWBFQENB-QMMMGPOBSA-N -1 3 185.223 0.348 10 30 ACEEHM C#CCO[N-][S@@](=O)C(C)C 306560607 572684493 /nfs/dbraw/zinc/68/44/93/572684493.db2.gz RYNPYCNKOQSSHL-JTQLQIEISA-N -1 3 161.226 0.213 10 30 ACEEHM COc1cc(CO)ccc1/C(N)=N/[O-] 234794013 572685602 /nfs/dbraw/zinc/68/56/02/572685602.db2.gz BRRWXEANBQMMST-UHFFFAOYSA-N -1 3 196.206 0.282 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CCOC[C@@H]1C 306588373 572685849 /nfs/dbraw/zinc/68/58/49/572685849.db2.gz NFIZMHNVNPEYAQ-DTWKUNHWSA-N -1 3 197.234 0.340 10 30 ACEEHM C#CCOC(=O)c1cncc([O-])c1 306547187 572688596 /nfs/dbraw/zinc/68/85/96/572688596.db2.gz DZJMRUHFDUYBQY-UHFFFAOYSA-N -1 3 177.159 0.577 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCN(C)C[C@@H]1C 301020665 572687636 /nfs/dbraw/zinc/68/76/36/572687636.db2.gz KAXGNYCBQREMQP-IUCAKERBSA-N -1 3 198.266 0.262 10 30 ACEEHM C=C[C@H](C)Sc1nc(=O)[n-]n1C 307672879 572689785 /nfs/dbraw/zinc/68/97/85/572689785.db2.gz ZGMYBIHFRXMEHD-YFKPBYRVSA-N -1 3 185.252 0.775 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CCC1(C)C 307608309 572690119 /nfs/dbraw/zinc/69/01/19/572690119.db2.gz GKVDIXBMATXMRQ-SNVBAGLBSA-N -1 3 181.235 0.853 10 30 ACEEHM C=C(CNCc1cncs1)C(=O)[O-] 236423415 572690225 /nfs/dbraw/zinc/69/02/25/572690225.db2.gz ITZGIKRKZOCNLO-UHFFFAOYSA-N -1 3 198.247 0.874 10 30 ACEEHM C=CCN[C@@H](C(=O)[O-])c1cncn1C 85170638 572696094 /nfs/dbraw/zinc/69/60/94/572696094.db2.gz JWUSCPAGRSOKBR-MRVPVSSYSA-N -1 3 195.222 0.321 10 30 ACEEHM C=C(CNCCF)C(=O)[O-] 306572278 572696475 /nfs/dbraw/zinc/69/64/75/572696475.db2.gz AVMCSZWDBHMETE-UHFFFAOYSA-N -1 3 147.149 0.186 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CCOC[C@H]1C 306588372 572696658 /nfs/dbraw/zinc/69/66/58/572696658.db2.gz NFIZMHNVNPEYAQ-BDAKNGLRSA-N -1 3 197.234 0.340 10 30 ACEEHM C#CCN(C)C/C=C/C(=O)[O-] 307675292 572696670 /nfs/dbraw/zinc/69/66/70/572696670.db2.gz FLCPGWHCDOGPHF-SNAWJCMRSA-N -1 3 153.181 0.192 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CCOC[C@H]1C 306588375 572697832 /nfs/dbraw/zinc/69/78/32/572697832.db2.gz NFIZMHNVNPEYAQ-RKDXNWHRSA-N -1 3 197.234 0.340 10 30 ACEEHM C=CCN[C@H](C(=O)[O-])c1cncn1C 85170635 572698630 /nfs/dbraw/zinc/69/86/30/572698630.db2.gz JWUSCPAGRSOKBR-QMMMGPOBSA-N -1 3 195.222 0.321 10 30 ACEEHM COc1ncc([O-])c(CC#N)c1OC 214760320 572703634 /nfs/dbraw/zinc/70/36/34/572703634.db2.gz UVXNJCNCEJYITE-UHFFFAOYSA-N -1 3 194.190 0.870 10 30 ACEEHM N#CCCCN1CC(C(=O)[O-])C1 70569730 572703925 /nfs/dbraw/zinc/70/39/25/572703925.db2.gz VYJOXHPVJUDEDT-UHFFFAOYSA-N -1 3 168.196 0.307 10 30 ACEEHM CC(C)C[C@@H](C)C(=N[O-])C(N)=O 307875904 572705049 /nfs/dbraw/zinc/70/50/49/572705049.db2.gz RVKKOYKQSLYCAL-ZCFIWIBFSA-N -1 3 172.228 0.984 10 30 ACEEHM CC(C)C[C@H](C)C(=N[O-])C(N)=O 307875903 572705092 /nfs/dbraw/zinc/70/50/92/572705092.db2.gz RVKKOYKQSLYCAL-LURJTMIESA-N -1 3 172.228 0.984 10 30 ACEEHM [O-]N=Cc1cccc(C=NO)n1 254311615 572707493 /nfs/dbraw/zinc/70/74/93/572707493.db2.gz JBWQJYCKKIWNAM-UHFFFAOYSA-N -1 3 165.152 0.698 10 30 ACEEHM CC/C(COC)=N\[O-] 70657539 572721870 /nfs/dbraw/zinc/72/18/70/572721870.db2.gz KKIPBDNGPNYFMK-AATRIKPKSA-N -1 3 117.148 0.873 10 30 ACEEHM CC(C)(C=NO)SC(=S)[N-]N 254398532 572724515 /nfs/dbraw/zinc/72/45/15/572724515.db2.gz MXXPCXXXGPCGAN-UHFFFAOYSA-N -1 3 193.297 0.706 10 30 ACEEHM CC(=O)O[C@@H](C)C(=O)C=C[O-] 238457595 572725281 /nfs/dbraw/zinc/72/52/81/572725281.db2.gz WJIREOSWDYCWPX-YFKPBYRVSA-N -1 3 158.153 0.096 10 30 ACEEHM C[C@H](O)[C@@H](C)O[P@](N)([O-])=CC#N 238456492 572725564 /nfs/dbraw/zinc/72/55/64/572725564.db2.gz JSOUFTWOVNQOCP-MQNJHXBQSA-N -1 3 192.155 0.448 10 30 ACEEHM C[C@H](O)[C@@H](C)O[P@@](N)([O-])=CC#N 238456492 572725569 /nfs/dbraw/zinc/72/55/69/572725569.db2.gz JSOUFTWOVNQOCP-MQNJHXBQSA-N -1 3 192.155 0.448 10 30 ACEEHM C#C[C@@H](C)Oc1[n-]c(=NN)ncc1F 235235512 572726725 /nfs/dbraw/zinc/72/67/25/572726725.db2.gz AUJSJVGUXJQDPR-RXMQYKEDSA-N -1 3 196.185 0.302 10 30 ACEEHM C#C[C@@H](C)Oc1nc(=NN)[n-]cc1F 235235512 572726729 /nfs/dbraw/zinc/72/67/29/572726729.db2.gz AUJSJVGUXJQDPR-RXMQYKEDSA-N -1 3 196.185 0.302 10 30 ACEEHM CC(C)=NO[C@@H](C)[C@@H](N)C(=O)[O-] 238463391 572730211 /nfs/dbraw/zinc/73/02/11/572730211.db2.gz FKSAGMLNWJLUPI-NTSWFWBYSA-N -1 3 174.200 0.199 10 30 ACEEHM [O-]c1cccc(C=Nn2cncn2)c1 254353098 572730038 /nfs/dbraw/zinc/73/00/38/572730038.db2.gz ZSPPZRPEPPSVDW-UHFFFAOYSA-N -1 3 188.190 0.866 10 30 ACEEHM C=C(C)CN(C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377402 572732330 /nfs/dbraw/zinc/73/23/30/572732330.db2.gz HCFOPCOCAKNZOA-DTWKUNHWSA-N -1 3 199.250 0.594 10 30 ACEEHM CC(C)=NO[C@@H](C)[C@H](N)C(=O)[O-] 238463407 572730900 /nfs/dbraw/zinc/73/09/00/572730900.db2.gz FKSAGMLNWJLUPI-WDSKDSINSA-N -1 3 174.200 0.199 10 30 ACEEHM CC#CC(=O)[N-]c1nc(C)nn1C 306608092 572731065 /nfs/dbraw/zinc/73/10/65/572731065.db2.gz VKMWLWJJGWKHDO-UHFFFAOYSA-N -1 3 178.195 0.085 10 30 ACEEHM C=C[C@H](C)O[N-]C(C)=O 306635737 572731094 /nfs/dbraw/zinc/73/10/94/572731094.db2.gz DJXUGKPBAOQXOL-YFKPBYRVSA-N -1 3 129.159 0.629 10 30 ACEEHM C=C[C@@H](C)O[N-]C(C)=O 306635735 572731879 /nfs/dbraw/zinc/73/18/79/572731879.db2.gz DJXUGKPBAOQXOL-RXMQYKEDSA-N -1 3 129.159 0.629 10 30 ACEEHM C=CCN(C)[C@H]1COC[C@@H]1C(=O)[O-] 85377277 572734509 /nfs/dbraw/zinc/73/45/09/572734509.db2.gz CIQMJCVYCPJOOQ-YUMQZZPRSA-N -1 3 185.223 0.204 10 30 ACEEHM C=CCN(C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377275 572734577 /nfs/dbraw/zinc/73/45/77/572734577.db2.gz CIQMJCVYCPJOOQ-JGVFFNPUSA-N -1 3 185.223 0.204 10 30 ACEEHM C=C(C)CN(C)[C@H]1COC[C@@H]1C(=O)[O-] 85377405 572734864 /nfs/dbraw/zinc/73/48/64/572734864.db2.gz HCFOPCOCAKNZOA-IUCAKERBSA-N -1 3 199.250 0.594 10 30 ACEEHM C#CCCN(C)[C@H]1COC[C@@H]1C(=O)[O-] 85377064 572735192 /nfs/dbraw/zinc/73/51/92/572735192.db2.gz AMBQWUPGEICHGW-IUCAKERBSA-N -1 3 197.234 0.041 10 30 ACEEHM C#CCON=c1[n-]ccnc1C 306631347 572735348 /nfs/dbraw/zinc/73/53/48/572735348.db2.gz DEGUJWBVLNHGOR-UHFFFAOYSA-N -1 3 163.180 0.762 10 30 ACEEHM C#CCCN(C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377061 572735521 /nfs/dbraw/zinc/73/55/21/572735521.db2.gz AMBQWUPGEICHGW-DTWKUNHWSA-N -1 3 197.234 0.041 10 30 ACEEHM C=CCN(CC)[C@H]1COC[C@@H]1C(=O)[O-] 85384737 572738202 /nfs/dbraw/zinc/73/82/02/572738202.db2.gz FAIWXZMUIMIMFG-IUCAKERBSA-N -1 3 199.250 0.594 10 30 ACEEHM C=CCN1CCN(C)[C@H](CC(=O)[O-])C1 250397608 572736761 /nfs/dbraw/zinc/73/67/61/572736761.db2.gz RNFHZGKODYLMLV-SECBINFHSA-N -1 3 198.266 0.263 10 30 ACEEHM C=CCOCC[C@@]1(C)NC(=O)[N-]C1=O 238476111 572737819 /nfs/dbraw/zinc/73/78/19/572737819.db2.gz ATXDUWIPELKOCA-SECBINFHSA-N -1 3 198.222 0.177 10 30 ACEEHM C#CCN(CC)[C@@H]1COC[C@@H]1C(=O)[O-] 85384683 572738157 /nfs/dbraw/zinc/73/81/57/572738157.db2.gz JCCZOYPMIYBEQO-DTWKUNHWSA-N -1 3 197.234 0.041 10 30 ACEEHM CC(=O)C(CN1CCCCC1)=N[O-] 254512847 572739236 /nfs/dbraw/zinc/73/92/36/572739236.db2.gz WEQUIDVWFIERJU-UHFFFAOYSA-N -1 3 184.239 0.892 10 30 ACEEHM C#CCN(CC)[C@H]1COC[C@@H]1C(=O)[O-] 85384686 572739687 /nfs/dbraw/zinc/73/96/87/572739687.db2.gz JCCZOYPMIYBEQO-IUCAKERBSA-N -1 3 197.234 0.041 10 30 ACEEHM C[C@H](O)[C@H](C)O[P@](N)([O-])=CC#N 238482547 572739971 /nfs/dbraw/zinc/73/99/71/572739971.db2.gz JSOUFTWOVNQOCP-WPOIXZHQSA-N -1 3 192.155 0.448 10 30 ACEEHM C[C@H](O)[C@H](C)O[P@@](N)([O-])=CC#N 238482547 572739976 /nfs/dbraw/zinc/73/99/76/572739976.db2.gz JSOUFTWOVNQOCP-WPOIXZHQSA-N -1 3 192.155 0.448 10 30 ACEEHM C=CCN(CC)[C@@H]1COC[C@@H]1C(=O)[O-] 85384733 572741156 /nfs/dbraw/zinc/74/11/56/572741156.db2.gz FAIWXZMUIMIMFG-DTWKUNHWSA-N -1 3 199.250 0.594 10 30 ACEEHM Cc1[nH]c(=O)[nH]c(=O)c1C=N[O-] 254514553 572741230 /nfs/dbraw/zinc/74/12/30/572741230.db2.gz QASVBXKZOASRMM-UHFFFAOYSA-N -1 3 169.140 0.004 10 30 ACEEHM CC1(C)N=C(C=N[O-])CN1O 254565642 572742315 /nfs/dbraw/zinc/74/23/15/572742315.db2.gz BWVJSLGDLQHZAG-UHFFFAOYSA-N -1 3 157.173 0.328 10 30 ACEEHM C[C@@H](OC/C(N)=N/[O-])C(F)(F)F 85422102 572742382 /nfs/dbraw/zinc/74/23/82/572742382.db2.gz JWHHKTZYYLEELQ-GSVOUGTGSA-N -1 3 186.133 0.700 10 30 ACEEHM CCN([O-])C(=O)C#CBr 306606227 572742889 /nfs/dbraw/zinc/74/28/89/572742889.db2.gz GWNLMYYNSQIADO-UHFFFAOYSA-N -1 3 192.012 0.580 10 30 ACEEHM C[C@H](OC/C(N)=N/[O-])C(F)(F)F 85422101 572743789 /nfs/dbraw/zinc/74/37/89/572743789.db2.gz JWHHKTZYYLEELQ-VKHMYHEASA-N -1 3 186.133 0.700 10 30 ACEEHM CCC(=N[O-])c1ccnc(N)n1 307897756 572744103 /nfs/dbraw/zinc/74/41/03/572744103.db2.gz SVKWDBGBIXPIFG-UHFFFAOYSA-N -1 3 166.184 0.647 10 30 ACEEHM C#C[C@@H](C)NC/C=C\C(=O)[O-] 307898218 572744206 /nfs/dbraw/zinc/74/42/06/572744206.db2.gz OKTAYOYYMYLHTC-IQXGSHKSSA-N -1 3 153.181 0.239 10 30 ACEEHM C#C[C@H](C)NC/C=C\C(=O)[O-] 307898221 572744561 /nfs/dbraw/zinc/74/45/61/572744561.db2.gz OKTAYOYYMYLHTC-MJSGSUOKSA-N -1 3 153.181 0.239 10 30 ACEEHM O=C(C=N[O-])NCCN1CCCCC1 254835646 572745060 /nfs/dbraw/zinc/74/50/60/572745060.db2.gz IMOHZKRUHQOEHN-UHFFFAOYSA-N -1 3 199.254 0.049 10 30 ACEEHM O=C(C=N[O-])NC1CCCCC1 254838730 572745743 /nfs/dbraw/zinc/74/57/43/572745743.db2.gz UURNMEKAFYQABE-UHFFFAOYSA-N -1 3 170.212 0.895 10 30 ACEEHM C#CCOC(=O)c1ccc(C#N)[n-]1 306748719 572746327 /nfs/dbraw/zinc/74/63/27/572746327.db2.gz FOAAQCQPULOIEC-UHFFFAOYSA-N -1 3 174.159 0.676 10 30 ACEEHM Cc1c([N+](=O)[O-])c(CC=N[O-])nn1C 254884239 572746651 /nfs/dbraw/zinc/74/66/51/572746651.db2.gz PHWBRZCEXLJVMI-UHFFFAOYSA-N -1 3 198.182 0.639 10 30 ACEEHM O=C(CCOCC1CC1)N[O-] 307902078 572748185 /nfs/dbraw/zinc/74/81/85/572748185.db2.gz NXEOYKMZOONSFZ-UHFFFAOYSA-N -1 3 159.185 0.309 10 30 ACEEHM [O-]N=CC(=NO)Nc1nccs1 307909050 572753101 /nfs/dbraw/zinc/75/31/01/572753101.db2.gz CACOQRKVPGOLCW-UHFFFAOYSA-N -1 3 186.196 0.803 10 30 ACEEHM [O-]N=C(C=NO)Nc1nccs1 307909050 572753110 /nfs/dbraw/zinc/75/31/10/572753110.db2.gz CACOQRKVPGOLCW-UHFFFAOYSA-N -1 3 186.196 0.803 10 30 ACEEHM CCCCN1CCN[C@@H]1C=N[O-] 307909639 572754781 /nfs/dbraw/zinc/75/47/81/572754781.db2.gz DJTWVNBGLNLRMA-QMMMGPOBSA-N -1 3 171.244 0.478 10 30 ACEEHM CCCCN1CCN[C@H]1C=N[O-] 307909638 572755190 /nfs/dbraw/zinc/75/51/90/572755190.db2.gz DJTWVNBGLNLRMA-MRVPVSSYSA-N -1 3 171.244 0.478 10 30 ACEEHM C#CCON=c1ncc(C)c[n-]1 306797079 572757502 /nfs/dbraw/zinc/75/75/02/572757502.db2.gz XPNQAUBBYGVKRQ-UHFFFAOYSA-N -1 3 163.180 0.762 10 30 ACEEHM C#CCONc1cc(=O)[n-]c(CC)n1 306724191 572759141 /nfs/dbraw/zinc/75/91/41/572759141.db2.gz IHRWSIGJOKZAJT-UHFFFAOYSA-N -1 3 193.206 0.721 10 30 ACEEHM N#Cc1cc2c(cc1[O-])COC[C@H]2N 713746272 572761932 /nfs/dbraw/zinc/76/19/32/572761932.db2.gz BLDXLYNYVWZUMA-SECBINFHSA-N -1 3 190.202 0.794 10 30 ACEEHM N#Cc1cc2c(cc1[O-])COC[C@@H]2N 713746274 572762326 /nfs/dbraw/zinc/76/23/26/572762326.db2.gz BLDXLYNYVWZUMA-VIFPVBQESA-N -1 3 190.202 0.794 10 30 ACEEHM [O-]N=Cc1ccc(OCCO)cc1 308120983 572764171 /nfs/dbraw/zinc/76/41/71/572764171.db2.gz IMUZEDRLEWWXBM-UHFFFAOYSA-N -1 3 181.191 0.866 10 30 ACEEHM C=CCNC1(C(=O)[O-])CSC1 307702909 572765488 /nfs/dbraw/zinc/76/54/88/572765488.db2.gz PYQQFMCZTGNNBS-UHFFFAOYSA-N -1 3 173.237 0.332 10 30 ACEEHM C#CCON=c1ccnc[n-]1 306715985 572768754 /nfs/dbraw/zinc/76/87/54/572768754.db2.gz SVKPVZSPYIRJKR-UHFFFAOYSA-N -1 3 149.153 0.453 10 30 ACEEHM Cc1ncc(CO)c(C=N[O-])c1F 308125223 572770190 /nfs/dbraw/zinc/77/01/90/572770190.db2.gz YWZCUGYGNURIBQ-UHFFFAOYSA-N -1 3 184.170 0.830 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CC[C@H](F)C1 307724535 572772438 /nfs/dbraw/zinc/77/24/38/572772438.db2.gz YNRFBRXGCHRXAX-YUMQZZPRSA-N -1 3 185.198 0.806 10 30 ACEEHM CCc1nn(C)c(OC)c1C=N[O-] 308119013 572780296 /nfs/dbraw/zinc/78/02/96/572780296.db2.gz ZNZNBLUWMAFUKE-UHFFFAOYSA-N -1 3 183.211 0.799 10 30 ACEEHM C#C[C@H](C)NC/C=C(\C)C(=O)[O-] 307931935 572783742 /nfs/dbraw/zinc/78/37/42/572783742.db2.gz DHWKLJBCXNFAMJ-IVGLGHLBSA-N -1 3 167.208 0.629 10 30 ACEEHM C#C[C@](C)(CC)NC(=O)c1c[n-]nn1 306852437 572787227 /nfs/dbraw/zinc/78/72/27/572787227.db2.gz RXOOESRDZMNFMG-SECBINFHSA-N -1 3 192.222 0.336 10 30 ACEEHM C#C[C@](C)(CC)NC(=O)c1cnn[n-]1 306852437 572787229 /nfs/dbraw/zinc/78/72/29/572787229.db2.gz RXOOESRDZMNFMG-SECBINFHSA-N -1 3 192.222 0.336 10 30 ACEEHM C#C[C@](C)(CC)NC(=O)c1cn[n-]n1 306852437 572787232 /nfs/dbraw/zinc/78/72/32/572787232.db2.gz RXOOESRDZMNFMG-SECBINFHSA-N -1 3 192.222 0.336 10 30 ACEEHM C[C@H](CC#N)OC(=O)c1cn[n-]c1 308131336 572788359 /nfs/dbraw/zinc/78/83/59/572788359.db2.gz BAPJHGFRFSYTCW-ZCFIWIBFSA-N -1 3 179.179 0.869 10 30 ACEEHM COCCC(COC)=N[O-] 307770486 572789334 /nfs/dbraw/zinc/78/93/34/572789334.db2.gz BNAYVIIOFPNBDO-UHFFFAOYSA-N -1 3 147.174 0.500 10 30 ACEEHM CCC(C)=NC(=O)[N-]C(N)=O 307768861 572791047 /nfs/dbraw/zinc/79/10/47/572791047.db2.gz DFNKSVVLYLCKRQ-UHFFFAOYSA-N -1 3 157.173 0.646 10 30 ACEEHM CC#CCNC/C(C)=C\C(=O)[O-] 307936045 572794249 /nfs/dbraw/zinc/79/42/49/572794249.db2.gz MALOGNCXJSEDDF-VURMDHGXSA-N -1 3 167.208 0.630 10 30 ACEEHM C=CCN1CCN(C)C[C@@H]1CC(=O)[O-] 250415124 572795700 /nfs/dbraw/zinc/79/57/00/572795700.db2.gz XLOFJXXDBVQYTJ-VIFPVBQESA-N -1 3 198.266 0.263 10 30 ACEEHM C#C[C@@](C)(CC)NC(=O)c1c[n-]nn1 306852438 572797141 /nfs/dbraw/zinc/79/71/41/572797141.db2.gz RXOOESRDZMNFMG-VIFPVBQESA-N -1 3 192.222 0.336 10 30 ACEEHM C#C[C@@](C)(CC)NC(=O)c1cnn[n-]1 306852438 572797145 /nfs/dbraw/zinc/79/71/45/572797145.db2.gz RXOOESRDZMNFMG-VIFPVBQESA-N -1 3 192.222 0.336 10 30 ACEEHM C#C[C@@](C)(CC)NC(=O)c1cn[n-]n1 306852438 572797149 /nfs/dbraw/zinc/79/71/49/572797149.db2.gz RXOOESRDZMNFMG-VIFPVBQESA-N -1 3 192.222 0.336 10 30 ACEEHM CN1CCC[C@@H](C(=O)/C=C\C(=O)[O-])C1 714553047 572799067 /nfs/dbraw/zinc/79/90/67/572799067.db2.gz NMPQVCUNYGJSGV-PULIVWKDSA-N -1 3 197.234 0.538 10 30 ACEEHM CN1CCC[C@H](C(=O)/C=C\C(=O)[O-])C1 714553045 572800465 /nfs/dbraw/zinc/80/04/65/572800465.db2.gz NMPQVCUNYGJSGV-LGYSABEFSA-N -1 3 197.234 0.538 10 30 ACEEHM C#CC(C)(C)NC/C=C\C(=O)[O-] 307939718 572804288 /nfs/dbraw/zinc/80/42/88/572804288.db2.gz VASDQIAPTJLWBY-WAYWQWQTSA-N -1 3 167.208 0.629 10 30 ACEEHM C=CCOCCCO[N-]C(C)=O 307940578 572804321 /nfs/dbraw/zinc/80/43/21/572804321.db2.gz BOYKEMASMYJIGK-UHFFFAOYSA-N -1 3 173.212 0.647 10 30 ACEEHM C=C(Cl)CNC[C@H](O)CC(=O)[O-] 236519963 572805893 /nfs/dbraw/zinc/80/58/93/572805893.db2.gz MCWRSVNMBNVIKK-ZCFIWIBFSA-N -1 3 193.630 0.164 10 30 ACEEHM CCN(CC)C[C@H](F)C(=O)N[O-] 307943801 572812098 /nfs/dbraw/zinc/81/20/98/572812098.db2.gz GCKMYZOUEVQVKL-LURJTMIESA-N -1 3 178.207 0.172 10 30 ACEEHM CCN(CC)C[C@@H](F)C(=O)N[O-] 307943802 572813497 /nfs/dbraw/zinc/81/34/97/572813497.db2.gz GCKMYZOUEVQVKL-ZCFIWIBFSA-N -1 3 178.207 0.172 10 30 ACEEHM CN([O-])C(=O)c1ccncc1 34722097 572813791 /nfs/dbraw/zinc/81/37/91/572813791.db2.gz MLPMIIROZICPPX-UHFFFAOYSA-N -1 3 152.153 0.543 10 30 ACEEHM CCC(=N[N-]S(C)(=O)=O)C(C)C 307948863 572823367 /nfs/dbraw/zinc/82/33/67/572823367.db2.gz MJNFKWVUOHHABH-UHFFFAOYSA-N -1 3 192.284 0.958 10 30 ACEEHM C=C(CN1C[C@H](O)C(C)(C)C1)C(=O)[O-] 306982846 572824312 /nfs/dbraw/zinc/82/43/12/572824312.db2.gz SBCMXTXEQVTMTH-QMMMGPOBSA-N -1 3 199.250 0.330 10 30 ACEEHM C=C1CCN(C[C@@H](N)C(=O)[O-])CC1 306988047 572824715 /nfs/dbraw/zinc/82/47/15/572824715.db2.gz ZUIFBADGHIPGKL-MRVPVSSYSA-N -1 3 184.239 0.050 10 30 ACEEHM N#Cc1c([O-])ccc2c1C(=O)C[C@@H]2N 713760790 572825113 /nfs/dbraw/zinc/82/51/13/572825113.db2.gz HWUBNWPLTUTJIS-ZETCQYMHSA-N -1 3 188.186 0.850 10 30 ACEEHM C=CCCCn1cc(F)c(=O)[n-]c1=O 238575573 572826160 /nfs/dbraw/zinc/82/61/60/572826160.db2.gz AOBNTBPQWNOSSQ-UHFFFAOYSA-N -1 3 198.197 0.642 10 30 ACEEHM N#Cc1c([O-])ccc2c1C(=O)C[C@H]2N 713760789 572827032 /nfs/dbraw/zinc/82/70/32/572827032.db2.gz HWUBNWPLTUTJIS-SSDOTTSWSA-N -1 3 188.186 0.850 10 30 ACEEHM C=C[C@@H](N)c1ccc(CC(=O)[O-])nc1 238571335 572828307 /nfs/dbraw/zinc/82/83/07/572828307.db2.gz QVVNVXRFZOFQEO-SECBINFHSA-N -1 3 192.218 0.895 10 30 ACEEHM C=C(C)CC(=O)[N-]OC 306918716 572829644 /nfs/dbraw/zinc/82/96/44/572829644.db2.gz IXUGJZSIHKTAMB-UHFFFAOYSA-N -1 3 129.159 0.630 10 30 ACEEHM N#Cc1cc2c(cc1[O-])C(=O)C[C@H]2N 713763094 572830548 /nfs/dbraw/zinc/83/05/48/572830548.db2.gz OMUBYYUXUDBTKS-MRVPVSSYSA-N -1 3 188.186 0.850 10 30 ACEEHM C=C(Cl)CNC[C@@H](O)CC(=O)[O-] 236551132 572830928 /nfs/dbraw/zinc/83/09/28/572830928.db2.gz MCWRSVNMBNVIKK-LURJTMIESA-N -1 3 193.630 0.164 10 30 ACEEHM N#Cc1cc2c(cc1[O-])C(=O)C[C@@H]2N 713763097 572831934 /nfs/dbraw/zinc/83/19/34/572831934.db2.gz OMUBYYUXUDBTKS-QMMMGPOBSA-N -1 3 188.186 0.850 10 30 ACEEHM C=CCCCOC[C@@H](N)C(=O)[O-] 85847901 572832704 /nfs/dbraw/zinc/83/27/04/572832704.db2.gz NOJLQTHILHAHLS-SSDOTTSWSA-N -1 3 173.212 0.381 10 30 ACEEHM C=CCCCOC([O-])=NC(N)=O 238582101 572833117 /nfs/dbraw/zinc/83/31/17/572833117.db2.gz JTCKZOXDNSPWKR-UHFFFAOYSA-N -1 3 172.184 0.758 10 30 ACEEHM C=CCCCOC(=O)N=C(N)[O-] 238582101 572833120 /nfs/dbraw/zinc/83/31/20/572833120.db2.gz JTCKZOXDNSPWKR-UHFFFAOYSA-N -1 3 172.184 0.758 10 30 ACEEHM C=CCCCOC(=O)[N-]C(N)=O 238582101 572833124 /nfs/dbraw/zinc/83/31/24/572833124.db2.gz JTCKZOXDNSPWKR-UHFFFAOYSA-N -1 3 172.184 0.758 10 30 ACEEHM C=C1CCN(C[C@H](N)C(=O)[O-])CC1 306988048 572841004 /nfs/dbraw/zinc/84/10/04/572841004.db2.gz ZUIFBADGHIPGKL-QMMMGPOBSA-N -1 3 184.239 0.050 10 30 ACEEHM COc1ccccc1C(CO)=N[O-] 308150850 572843956 /nfs/dbraw/zinc/84/39/56/572843956.db2.gz HSHKNNUQIMJHMN-UHFFFAOYSA-N -1 3 181.191 0.866 10 30 ACEEHM [O-]N=Cc1cccc(OCCO)c1 308151521 572847380 /nfs/dbraw/zinc/84/73/80/572847380.db2.gz IGHGJOGAWCYBSQ-UHFFFAOYSA-N -1 3 181.191 0.866 10 30 ACEEHM C=C(CN(C)CCOCC)C(=O)[O-] 87978274 572847990 /nfs/dbraw/zinc/84/79/90/572847990.db2.gz JZUQWSTXWKOPSI-UHFFFAOYSA-N -1 3 187.239 0.596 10 30 ACEEHM C=CCCCN1CC(=O)[N-]C1=O 307961713 572854897 /nfs/dbraw/zinc/85/48/97/572854897.db2.gz MEGIJMIWZTVLEE-UHFFFAOYSA-N -1 3 168.196 0.504 10 30 ACEEHM C=C(CN1C[C@@H](O)C(C)(C)C1)C(=O)[O-] 306982845 572856185 /nfs/dbraw/zinc/85/61/85/572856185.db2.gz SBCMXTXEQVTMTH-MRVPVSSYSA-N -1 3 199.250 0.330 10 30 ACEEHM C=C[C@]([NH3+])(Cc1cnc(F)[n-]1)C(=O)[O-] 238594419 572857801 /nfs/dbraw/zinc/85/78/01/572857801.db2.gz HGCHXWYNLCTHIE-QMMMGPOBSA-N -1 3 199.185 0.059 10 30 ACEEHM NCC#CC#CCCCCC(=O)[O-] 238596559 572858459 /nfs/dbraw/zinc/85/84/59/572858459.db2.gz SEXNWTNBLCYVAN-UHFFFAOYSA-N -1 3 179.219 0.597 10 30 ACEEHM C=C[C@H](N)c1ccc(CC(=O)[O-])nc1 238598489 572861212 /nfs/dbraw/zinc/86/12/12/572861212.db2.gz QVVNVXRFZOFQEO-VIFPVBQESA-N -1 3 192.218 0.895 10 30 ACEEHM C=CCNCc1c[nH]nc1C(=O)[O-] 308154259 572863688 /nfs/dbraw/zinc/86/36/88/572863688.db2.gz SKSUXWUBSOGGPA-UHFFFAOYSA-N -1 3 181.195 0.384 10 30 ACEEHM N#Cc1c([O-])cc(=O)n2c1CCCC2 75579629 572872758 /nfs/dbraw/zinc/87/27/58/572872758.db2.gz DNIAOFFELIMJSV-UHFFFAOYSA-N -1 3 190.202 0.762 10 30 ACEEHM C#CCN(CC(=O)[O-])CC1CCC1 86140739 572875566 /nfs/dbraw/zinc/87/55/66/572875566.db2.gz IPSOVSDKKMCIFM-UHFFFAOYSA-N -1 3 181.235 0.806 10 30 ACEEHM NC(COC(=O)c1ccco1)=N[O-] 308158278 572877306 /nfs/dbraw/zinc/87/73/06/572877306.db2.gz CFJONNPHLYMFAE-UHFFFAOYSA-N -1 3 184.151 0.183 10 30 ACEEHM C=CCCC(=O)[N-]C1=NC(=O)CS1 307059376 572880901 /nfs/dbraw/zinc/88/09/01/572880901.db2.gz HWMRZYNBCHJVLX-UHFFFAOYSA-N -1 3 198.247 0.698 10 30 ACEEHM CC#CC(=O)[N-]OCCCOC 307972088 572881355 /nfs/dbraw/zinc/88/13/55/572881355.db2.gz HWYAYZBZUZZIIE-UHFFFAOYSA-N -1 3 171.196 0.094 10 30 ACEEHM NN=Cc1cc([O-])cc(F)c1 393638494 572881865 /nfs/dbraw/zinc/88/18/65/572881865.db2.gz QCJAGZPJNWNYPQ-UHFFFAOYSA-N -1 3 154.144 0.824 10 30 ACEEHM C#CCO[N-]C(=O)/C=C/C=C/C 307969145 572884221 /nfs/dbraw/zinc/88/42/21/572884221.db2.gz FPVXEURFCCNCGP-TWTPFVCWSA-N -1 3 165.192 0.800 10 30 ACEEHM N#Cc1n[n-]nc1-c1ccns1 75618603 572887116 /nfs/dbraw/zinc/88/71/16/572887116.db2.gz SYKPFAKOZJNYDH-UHFFFAOYSA-N -1 3 177.192 0.800 10 30 ACEEHM N#Cc1[n-]nnc1-c1cnco1 75618530 572887125 /nfs/dbraw/zinc/88/71/25/572887125.db2.gz KDYXPGCPVMBCFD-UHFFFAOYSA-N -1 3 161.124 0.331 10 30 ACEEHM C=CC[N-]S(=O)(=O)c1cnoc1 307969076 572885278 /nfs/dbraw/zinc/88/52/78/572885278.db2.gz VVTBFPROVFUESN-UHFFFAOYSA-N -1 3 188.208 0.139 10 30 ACEEHM N#Cc1[n-]nnc1-c1ncco1 75618527 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572888881 /nfs/dbraw/zinc/88/88/81/572888881.db2.gz PYQSIJBZNUUIMF-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1cc(-c2n[n-]nc2C#N)n[nH]1 75618890 572889229 /nfs/dbraw/zinc/88/92/29/572889229.db2.gz YIMWGXZJDMNFMD-UHFFFAOYSA-N -1 3 174.167 0.375 10 30 ACEEHM Cc1nc(-c2nn[n-]c2C#N)oc1C 75618543 572889285 /nfs/dbraw/zinc/88/92/85/572889285.db2.gz KLEVEAHFKBBPHN-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1nc(-c2[n-]nnc2C#N)oc1C 75618543 572889288 /nfs/dbraw/zinc/88/92/88/572889288.db2.gz KLEVEAHFKBBPHN-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1nc(-c2n[n-]nc2C#N)oc1C 75618543 572889292 /nfs/dbraw/zinc/88/92/92/572889292.db2.gz KLEVEAHFKBBPHN-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1nonc1-c1nn[n-]c1C#N 75618570 572889432 /nfs/dbraw/zinc/88/94/32/572889432.db2.gz KEPBHGMCTKJGLA-UHFFFAOYSA-N -1 3 176.139 0.035 10 30 ACEEHM Cc1nonc1-c1[n-]nnc1C#N 75618570 572889436 /nfs/dbraw/zinc/88/94/36/572889436.db2.gz KEPBHGMCTKJGLA-UHFFFAOYSA-N -1 3 176.139 0.035 10 30 ACEEHM Cc1nonc1-c1n[n-]nc1C#N 75618570 572889442 /nfs/dbraw/zinc/88/94/42/572889442.db2.gz KEPBHGMCTKJGLA-UHFFFAOYSA-N -1 3 176.139 0.035 10 30 ACEEHM Cc1nc(-c2n[n-]nc2C#N)c[nH]1 75618466 572889783 /nfs/dbraw/zinc/88/97/83/572889783.db2.gz YIMUNVUSEWNKDR-UHFFFAOYSA-N -1 3 174.167 0.375 10 30 ACEEHM Cc1nsc(-c2nn[n-]c2C#N)n1 75618585 572889809 /nfs/dbraw/zinc/88/98/09/572889809.db2.gz PMHVNQPBZMMALY-UHFFFAOYSA-N -1 3 192.207 0.503 10 30 ACEEHM Cc1nsc(-c2[n-]nnc2C#N)n1 75618585 572889812 /nfs/dbraw/zinc/88/98/12/572889812.db2.gz PMHVNQPBZMMALY-UHFFFAOYSA-N -1 3 192.207 0.503 10 30 ACEEHM Cc1nsc(-c2n[n-]nc2C#N)n1 75618585 572889816 /nfs/dbraw/zinc/88/98/16/572889816.db2.gz PMHVNQPBZMMALY-UHFFFAOYSA-N -1 3 192.207 0.503 10 30 ACEEHM C=C1CN2CCC[C@H]2CN1CC(=O)[O-] 307020058 572890490 /nfs/dbraw/zinc/89/04/90/572890490.db2.gz SMGUVFSNNZYIJT-VIFPVBQESA-N -1 3 196.250 0.365 10 30 ACEEHM C=CCN(C)Cc1n[n-]c(=O)s1 308171826 572893023 /nfs/dbraw/zinc/89/30/23/572893023.db2.gz WZSHHNJFKWEKIP-UHFFFAOYSA-N -1 3 185.252 0.449 10 30 ACEEHM CCOC(=O)c1nc(CCC#N)n[n-]1 75595749 572894052 /nfs/dbraw/zinc/89/40/52/572894052.db2.gz LTFSAHGZCLMYPO-UHFFFAOYSA-N -1 3 194.194 0.438 10 30 ACEEHM [O-]N=C(CO)c1cccc(F)c1 307973235 572894054 /nfs/dbraw/zinc/89/40/54/572894054.db2.gz BLVRLWLQBYRLJN-UHFFFAOYSA-N -1 3 169.155 0.996 10 30 ACEEHM CCOC(=O)c1nnc(CCC#N)[n-]1 75595749 572894055 /nfs/dbraw/zinc/89/40/55/572894055.db2.gz LTFSAHGZCLMYPO-UHFFFAOYSA-N -1 3 194.194 0.438 10 30 ACEEHM CCOC(=O)c1n[n-]c(CCC#N)n1 75595749 572894058 /nfs/dbraw/zinc/89/40/58/572894058.db2.gz LTFSAHGZCLMYPO-UHFFFAOYSA-N -1 3 194.194 0.438 10 30 ACEEHM CC(C)C(=O)C(C#N)=C([O-])[C@H](C)O 308163828 572895777 /nfs/dbraw/zinc/89/57/77/572895777.db2.gz WQCGZGRBTWRELF-BQBZGAKWSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C([O-])=C(C#N)C(=O)[C@H](C)O 308163828 572895779 /nfs/dbraw/zinc/89/57/79/572895779.db2.gz WQCGZGRBTWRELF-BQBZGAKWSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C(=O)C(C#N)=C([O-])[C@@H](C)O 308163831 572896470 /nfs/dbraw/zinc/89/64/70/572896470.db2.gz WQCGZGRBTWRELF-RQJHMYQMSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C([O-])=C(C#N)C(=O)[C@@H](C)O 308163831 572896471 /nfs/dbraw/zinc/89/64/71/572896471.db2.gz WQCGZGRBTWRELF-RQJHMYQMSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C(=O)C(C#N)=C([O-])[C@H](C)O 308163829 572896591 /nfs/dbraw/zinc/89/65/91/572896591.db2.gz WQCGZGRBTWRELF-NKWVEPMBSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C([O-])=C(C#N)C(=O)[C@H](C)O 308163829 572896593 /nfs/dbraw/zinc/89/65/93/572896593.db2.gz WQCGZGRBTWRELF-NKWVEPMBSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C(=O)C(C#N)=C([O-])[C@@H](C)O 308163830 572896725 /nfs/dbraw/zinc/89/67/25/572896725.db2.gz WQCGZGRBTWRELF-RNFRBKRXSA-N -1 3 183.207 0.301 10 30 ACEEHM CC(C)C([O-])=C(C#N)C(=O)[C@@H](C)O 308163830 572896728 /nfs/dbraw/zinc/89/67/28/572896728.db2.gz WQCGZGRBTWRELF-RNFRBKRXSA-N -1 3 183.207 0.301 10 30 ACEEHM C=CCn1nccc1[C@H](N)CC(=O)[O-] 214795698 572896861 /nfs/dbraw/zinc/89/68/61/572896861.db2.gz GCDFEUWZTFKDLG-SSDOTTSWSA-N -1 3 195.222 0.544 10 30 ACEEHM C=CCn1nccc1[C@@H](N)CC(=O)[O-] 214795745 572897311 /nfs/dbraw/zinc/89/73/11/572897311.db2.gz GCDFEUWZTFKDLG-ZETCQYMHSA-N -1 3 195.222 0.544 10 30 ACEEHM Cc1ccc(C(=O)[O-])cc1C(N)=NN 75851739 572899287 /nfs/dbraw/zinc/89/92/87/572899287.db2.gz PCAXJEXTEBZWKI-UHFFFAOYSA-N -1 3 193.206 0.272 10 30 ACEEHM CN(CC=N[O-])C(=O)c1cncnc1 714586182 572900033 /nfs/dbraw/zinc/90/00/33/572900033.db2.gz KBIOVQIUXUMPAF-UHFFFAOYSA-N -1 3 194.194 0.009 10 30 ACEEHM CN(CC=N[O-])C(=O)CC(C)(F)F 714587175 572901882 /nfs/dbraw/zinc/90/18/82/572901882.db2.gz QKCZRXIBEOOORT-UHFFFAOYSA-N -1 3 194.181 0.950 10 30 ACEEHM CN(CC=N[O-])C(=O)c1cccnn1 714588133 572903498 /nfs/dbraw/zinc/90/34/98/572903498.db2.gz YHPNRQRSZSVKQU-UHFFFAOYSA-N -1 3 194.194 0.009 10 30 ACEEHM C[C@@H]1C[C@H](O)C[C@](C)(C=N[O-])C1=O 308183656 572906393 /nfs/dbraw/zinc/90/63/93/572906393.db2.gz DPENHGBTFVUCAN-BKPPORCPSA-N -1 3 185.223 0.813 10 30 ACEEHM C[C@@H]1C[C@H](O)C[C@@](C)(C=N[O-])C1=O 308183661 572907070 /nfs/dbraw/zinc/90/70/70/572907070.db2.gz DPENHGBTFVUCAN-FJXKBIBVSA-N -1 3 185.223 0.813 10 30 ACEEHM C[C@@H]1C[C@@H](O)C[C@@](C)(C=N[O-])C1=O 308183650 572907614 /nfs/dbraw/zinc/90/76/14/572907614.db2.gz DPENHGBTFVUCAN-BHNWBGBOSA-N -1 3 185.223 0.813 10 30 ACEEHM C[C@@H]1C[C@@H](O)C[C@](C)(C=N[O-])C1=O 308183667 572907722 /nfs/dbraw/zinc/90/77/22/572907722.db2.gz DPENHGBTFVUCAN-ZXFLCMHBSA-N -1 3 185.223 0.813 10 30 ACEEHM Cc1ccc([O-])c(C(N)=NN)c1 75851368 572907804 /nfs/dbraw/zinc/90/78/04/572907804.db2.gz ZRFHJYSPZWRDRD-UHFFFAOYSA-N -1 3 165.196 0.280 10 30 ACEEHM COc1cccc(/C=N/[O-])n1 234896930 572908301 /nfs/dbraw/zinc/90/83/01/572908301.db2.gz SMCRQTLDGYZLHJ-VMPITWQZSA-N -1 3 152.153 0.898 10 30 ACEEHM C=C(CN(C)C[C@@H](C)OC)C(=O)[O-] 308183893 572908477 /nfs/dbraw/zinc/90/84/77/572908477.db2.gz DRIPMJZBLDNZDE-MRVPVSSYSA-N -1 3 187.239 0.594 10 30 ACEEHM NN=C(N)c1ccc(F)c(C(=O)[O-])c1 75851415 572909210 /nfs/dbraw/zinc/90/92/10/572909210.db2.gz NANQPHUTRFQSKD-UHFFFAOYSA-N -1 3 197.169 0.103 10 30 ACEEHM C=C(CN(C)C[C@H](C)OC)C(=O)[O-] 308183900 572909367 /nfs/dbraw/zinc/90/93/67/572909367.db2.gz DRIPMJZBLDNZDE-QMMMGPOBSA-N -1 3 187.239 0.594 10 30 ACEEHM C#CCNCc1[nH]ccc1C(=O)[O-] 308184616 572909798 /nfs/dbraw/zinc/90/97/98/572909798.db2.gz IYNDQOSNDRJTCP-UHFFFAOYSA-N -1 3 178.191 0.436 10 30 ACEEHM Cc1cc(/C(N)=N\N)c([O-])cc1Cl 75851395 572909834 /nfs/dbraw/zinc/90/98/34/572909834.db2.gz BQZMDZADIIMOGZ-UHFFFAOYSA-N -1 3 199.641 0.933 10 30 ACEEHM NN=C(N)c1ccc([O-])cc1F 75851371 572910034 /nfs/dbraw/zinc/91/00/34/572910034.db2.gz VHZRJNBBTINYSF-UHFFFAOYSA-N -1 3 169.159 0.110 10 30 ACEEHM NN=C(N)c1cc(F)cc(C(=O)[O-])c1 75851418 572910203 /nfs/dbraw/zinc/91/02/03/572910203.db2.gz NIOGAUIAYJFKDI-UHFFFAOYSA-N -1 3 197.169 0.103 10 30 ACEEHM NN=C(N)c1cc(F)ccc1[O-] 75851370 572910303 /nfs/dbraw/zinc/91/03/03/572910303.db2.gz XYRZJRRMAWRZBC-UHFFFAOYSA-N -1 3 169.159 0.110 10 30 ACEEHM C=CCOC([S-])=NC(C)=O 196707662 572911467 /nfs/dbraw/zinc/91/14/67/572911467.db2.gz ORBMXOTZMZMBQY-UHFFFAOYSA-N -1 3 159.210 0.610 10 30 ACEEHM C=CCOC(=S)[N-]C(C)=O 196707662 572911469 /nfs/dbraw/zinc/91/14/69/572911469.db2.gz ORBMXOTZMZMBQY-UHFFFAOYSA-N -1 3 159.210 0.610 10 30 ACEEHM Cc1cnc(CN(C)CC=N[O-])cn1 714592578 572914631 /nfs/dbraw/zinc/91/46/31/572914631.db2.gz NPSAYGZSCCULFH-UHFFFAOYSA-N -1 3 194.238 0.677 10 30 ACEEHM CCOc1cc(C#N)[n-]n1 221546574 572914727 /nfs/dbraw/zinc/91/47/27/572914727.db2.gz HBYBLXZGUBWFLZ-UHFFFAOYSA-N -1 3 137.142 0.680 10 30 ACEEHM CCOc1cc(C#N)n[n-]1 221546574 572914729 /nfs/dbraw/zinc/91/47/29/572914729.db2.gz HBYBLXZGUBWFLZ-UHFFFAOYSA-N -1 3 137.142 0.680 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCO[C@@H](C)C1 69547275 572918162 /nfs/dbraw/zinc/91/81/62/572918162.db2.gz UYLMIHFDSMYSEO-WCBMZHEXSA-N -1 3 197.234 0.232 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CCO[C@H](C)C1 69547274 572918224 /nfs/dbraw/zinc/91/82/24/572918224.db2.gz UYLMIHFDSMYSEO-PSASIEDQSA-N -1 3 197.234 0.232 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CCO[C@@H](C)C1 69547271 572919288 /nfs/dbraw/zinc/91/92/88/572919288.db2.gz UYLMIHFDSMYSEO-WPRPVWTQSA-N -1 3 197.234 0.232 10 30 ACEEHM Cc1nc[n-]c(=O)c1CCC=O 141280401 572928081 /nfs/dbraw/zinc/92/80/81/572928081.db2.gz NDMAALNJDDJTIK-UHFFFAOYSA-N -1 3 166.180 0.210 10 30 ACEEHM N#CCCNC1(C(=O)[O-])CCC1 88049665 572945983 /nfs/dbraw/zinc/94/59/83/572945983.db2.gz CEHJNMNBRFSHMN-UHFFFAOYSA-N -1 3 168.196 0.497 10 30 ACEEHM CC(=O)N([O-])CCCCCO 238143854 572952239 /nfs/dbraw/zinc/95/22/39/572952239.db2.gz KBHLXAXIJMWJJF-UHFFFAOYSA-N -1 3 161.201 0.387 10 30 ACEEHM C=C[C@H](N)c1cccn1CC(=O)[O-] 713797849 572958959 /nfs/dbraw/zinc/95/89/59/572958959.db2.gz VQYNEVYCKXRVRR-ZETCQYMHSA-N -1 3 180.207 0.759 10 30 ACEEHM C=C[C@@H](N)c1cccn1CC(=O)[O-] 713797846 572960371 /nfs/dbraw/zinc/96/03/71/572960371.db2.gz VQYNEVYCKXRVRR-SSDOTTSWSA-N -1 3 180.207 0.759 10 30 ACEEHM C=C[C@@](N)(C(=O)[O-])c1cccc(N)c1 713800110 572963833 /nfs/dbraw/zinc/96/38/33/572963833.db2.gz NHURNFUMHHUHQG-JTQLQIEISA-N -1 3 192.218 0.693 10 30 ACEEHM C=C[C@](N)(C(=O)[O-])c1cccc(N)c1 713800112 572964327 /nfs/dbraw/zinc/96/43/27/572964327.db2.gz NHURNFUMHHUHQG-SNVBAGLBSA-N -1 3 192.218 0.693 10 30 ACEEHM CN(C)C(=O)c1ccc(/C=N/[O-])nc1 59181960 572966620 /nfs/dbraw/zinc/96/66/20/572966620.db2.gz KIMBFFMQMSTSGI-IZZDOVSWSA-N -1 3 193.206 0.592 10 30 ACEEHM C[C@@H]1CCN(CCC#N)[C@H]1C(=O)[O-] 299910061 572979850 /nfs/dbraw/zinc/97/98/50/572979850.db2.gz LCXKIAJMARQGBN-HTQZYQBOSA-N -1 3 182.223 0.695 10 30 ACEEHM C[C@H]1CCN(CCC#N)[C@H]1C(=O)[O-] 299910062 572980464 /nfs/dbraw/zinc/98/04/64/572980464.db2.gz LCXKIAJMARQGBN-JGVFFNPUSA-N -1 3 182.223 0.695 10 30 ACEEHM N#CCCNCc1ccc([O-])cn1 86790489 572981407 /nfs/dbraw/zinc/98/14/07/572981407.db2.gz SEBPAZWBYXNBRU-UHFFFAOYSA-N -1 3 177.207 0.790 10 30 ACEEHM CCC[C@H](N)c1o[n-]c(=O)c1C#N 259593864 572995392 /nfs/dbraw/zinc/99/53/92/572995392.db2.gz DUOBHVPHWUAPFV-LURJTMIESA-N -1 3 181.195 0.639 10 30 ACEEHM CCC[C@@H](N)c1o[n-]c(=O)c1C#N 259593885 572998037 /nfs/dbraw/zinc/99/80/37/572998037.db2.gz DUOBHVPHWUAPFV-ZCFIWIBFSA-N -1 3 181.195 0.639 10 30 ACEEHM C=CCN1CC[C@@](O)(CC(=O)[O-])C1 259305974 573002604 /nfs/dbraw/zinc/00/26/04/573002604.db2.gz VMLJPPKKJFPKIX-SECBINFHSA-N -1 3 185.223 0.084 10 30 ACEEHM C=CCSC(=S)[N-]N 104538292 573003093 /nfs/dbraw/zinc/00/30/93/573003093.db2.gz GKMXAWWVWJOYKJ-UHFFFAOYSA-N -1 3 148.256 0.654 10 30 ACEEHM C/C(=N\O)[C@H](C)SC(=S)[N-]N 104549939 573004759 /nfs/dbraw/zinc/00/47/59/573004759.db2.gz KLGJHEPZEZYCIP-DVIQUMPHSA-N -1 3 193.297 0.706 10 30 ACEEHM C/C(=N\O)[C@@H](C)SC(=S)[N-]N 104549944 573005001 /nfs/dbraw/zinc/00/50/01/573005001.db2.gz KLGJHEPZEZYCIP-QKNIHBTKSA-N -1 3 193.297 0.706 10 30 ACEEHM C=CCN1CC[C@](O)(CC(=O)[O-])C1 259305979 573005946 /nfs/dbraw/zinc/00/59/46/573005946.db2.gz VMLJPPKKJFPKIX-VIFPVBQESA-N -1 3 185.223 0.084 10 30 ACEEHM COC/C=N/[O-] 113430604 573008758 /nfs/dbraw/zinc/00/87/58/573008758.db2.gz MVCQUSKTBSVSRY-DUXPYHPUSA-N -1 3 89.094 0.093 10 30 ACEEHM CN1CCc2c(nc[n-]c2=O)[C@@H]1C#N 259598771 573010269 /nfs/dbraw/zinc/01/02/69/573010269.db2.gz GAKROVOWPCMSBI-ZETCQYMHSA-N -1 3 190.206 0.235 10 30 ACEEHM CN1CCc2c(nc[n-]c2=O)[C@H]1C#N 259598770 573010603 /nfs/dbraw/zinc/01/06/03/573010603.db2.gz GAKROVOWPCMSBI-SSDOTTSWSA-N -1 3 190.206 0.235 10 30 ACEEHM COc1ccc(N[C@H]([S-])NN)cc1 104559891 573011127 /nfs/dbraw/zinc/01/11/27/573011127.db2.gz NRJLYEXNCUBGMI-QMMMGPOBSA-N -1 3 199.279 0.784 10 30 ACEEHM COc1ccc(N[C@@H]([S-])NN)cc1 104559895 573012811 /nfs/dbraw/zinc/01/28/11/573012811.db2.gz NRJLYEXNCUBGMI-MRVPVSSYSA-N -1 3 199.279 0.784 10 30 ACEEHM COc1ccccc1N[C@@H]([S-])NN 104559876 573013720 /nfs/dbraw/zinc/01/37/20/573013720.db2.gz FZROQMGUMSOMCL-MRVPVSSYSA-N -1 3 199.279 0.784 10 30 ACEEHM COc1cccc(N[C@@H]([S-])NN)c1 104559886 573015623 /nfs/dbraw/zinc/01/56/23/573015623.db2.gz DRINGBNOPJFJDB-MRVPVSSYSA-N -1 3 199.279 0.784 10 30 ACEEHM NNC(=S)/N=C/c1ccccc1[O-] 104566693 573017883 /nfs/dbraw/zinc/01/78/83/573017883.db2.gz IJDDUQRCDBNCAG-BJMVGYQFSA-N -1 3 195.247 0.559 10 30 ACEEHM N#Cc1ccsc1C(=O)N[O-] 306205991 573022697 /nfs/dbraw/zinc/02/26/97/573022697.db2.gz ZFPDQBUTUYXPNB-UHFFFAOYSA-N -1 3 168.177 0.739 10 30 ACEEHM N#Cc1nc2c(CO)cccc2[n-]1 307006388 573026762 /nfs/dbraw/zinc/02/67/62/573026762.db2.gz FXFNALMQBVIOFW-UHFFFAOYSA-N -1 3 173.175 0.927 10 30 ACEEHM N#Cc1nc2cccc(CO)c2[n-]1 307006388 573026768 /nfs/dbraw/zinc/02/67/68/573026768.db2.gz FXFNALMQBVIOFW-UHFFFAOYSA-N -1 3 173.175 0.927 10 30 ACEEHM CC(=O)OCC(C)(C)CC(=O)N[O-] 308229911 573029446 /nfs/dbraw/zinc/02/94/46/573029446.db2.gz GCOJLXIOWGUPSV-UHFFFAOYSA-N -1 3 189.211 0.471 10 30 ACEEHM COC(OC)C([O-])=CC=O 113817097 573031223 /nfs/dbraw/zinc/03/12/23/573031223.db2.gz FHLFKGSHGBOZOB-ONEGZZNKSA-N -1 3 146.142 0.246 10 30 ACEEHM COC(OC)C(=O)C=C[O-] 113817097 573031225 /nfs/dbraw/zinc/03/12/25/573031225.db2.gz FHLFKGSHGBOZOB-ONEGZZNKSA-N -1 3 146.142 0.246 10 30 ACEEHM CC[C@@](N)(S)C(=O)[O-] 104587195 573039781 /nfs/dbraw/zinc/03/97/81/573039781.db2.gz MEXLNGMQWNVDSJ-SCSAIBSYSA-N -1 3 135.188 0.066 10 30 ACEEHM CC[C@](N)(S)C(=O)[O-] 104587197 573040430 /nfs/dbraw/zinc/04/04/30/573040430.db2.gz MEXLNGMQWNVDSJ-BYPYZUCNSA-N -1 3 135.188 0.066 10 30 ACEEHM CN(CC=N[O-])c1ncc(F)cn1 714621520 573044135 /nfs/dbraw/zinc/04/41/35/573044135.db2.gz GYIGJAXHBMZVTF-UHFFFAOYSA-N -1 3 184.174 0.512 10 30 ACEEHM CCC[C@@H](O)[C@@]1([S-])CCOC1=O 238258833 573044305 /nfs/dbraw/zinc/04/43/05/573044305.db2.gz ANHHILRGYGSMLV-SVRRBLITSA-N -1 3 190.264 0.763 10 30 ACEEHM CC1(C)N[C@@H](/C=N/[O-])CO1 238258781 573046788 /nfs/dbraw/zinc/04/67/88/573046788.db2.gz OBFQHOJCOPYDSC-SOKWOWHQSA-N -1 3 144.174 0.171 10 30 ACEEHM Cc1ccn(CC#N)c(=O)c1[O-] 259599108 573054007 /nfs/dbraw/zinc/05/40/07/573054007.db2.gz LZKFVOJWEFRGBX-UHFFFAOYSA-N -1 3 164.164 0.386 10 30 ACEEHM N#C[N-]C(=O)C1(N)CCC1 88051502 573055069 /nfs/dbraw/zinc/05/50/69/573055069.db2.gz ZJKQASWSUOOSNV-UHFFFAOYSA-N -1 3 139.158 0.305 10 30 ACEEHM CC(C)C(C#N)=C([O-])N=c1[nH]cc[nH]1 82457909 573055911 /nfs/dbraw/zinc/05/59/11/573055911.db2.gz MZYUYAJKOZACNN-ZETCQYMHSA-N -1 3 192.222 0.566 10 30 ACEEHM N#Cc1c(N)[n-][nH]c1=S 104598138 573059503 /nfs/dbraw/zinc/05/95/03/573059503.db2.gz IKQCRDCHAJNJPM-UHFFFAOYSA-N -1 3 140.171 0.526 10 30 ACEEHM C#CCONCc1ccc([O-])cn1 308488294 573061209 /nfs/dbraw/zinc/06/12/09/573061209.db2.gz QAMIJTPGTGLLDU-UHFFFAOYSA-N -1 3 178.191 0.442 10 30 ACEEHM C#CCN1CC[C@@](COC)(C(=O)[O-])C1 308488551 573065843 /nfs/dbraw/zinc/06/58/43/573065843.db2.gz PJLGPXBHJVOKDC-SNVBAGLBSA-N -1 3 197.234 0.043 10 30 ACEEHM CC(C#N)[S@](=O)C(C)(C)C(=O)[O-] 88109029 573066394 /nfs/dbraw/zinc/06/63/94/573066394.db2.gz QKPOHAKDZLDDOP-DAZVOFDJSA-N -1 3 189.236 0.510 10 30 ACEEHM CC(C#N)[S@@](=O)C(C)(C)C(=O)[O-] 88109026 573067501 /nfs/dbraw/zinc/06/75/01/573067501.db2.gz QKPOHAKDZLDDOP-UJOLQPBBSA-N -1 3 189.236 0.510 10 30 ACEEHM C#CCN1CC[C@](COC)(C(=O)[O-])C1 308488550 573068197 /nfs/dbraw/zinc/06/81/97/573068197.db2.gz PJLGPXBHJVOKDC-JTQLQIEISA-N -1 3 197.234 0.043 10 30 ACEEHM N#Cc1ccc(F)c(CN)c1C(=O)[O-] 306483517 573069303 /nfs/dbraw/zinc/06/93/03/573069303.db2.gz LGCZHEOSBXWAIF-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM N/C(=N\[O-])c1cc(C(F)F)ncn1 114196704 573069490 /nfs/dbraw/zinc/06/94/90/573069490.db2.gz BKOPWNAENWDQML-UHFFFAOYSA-N -1 3 188.137 0.509 10 30 ACEEHM CC(C#N)[S@](=O)C(C)(C)C(=O)[O-] 88109028 573069758 /nfs/dbraw/zinc/06/97/58/573069758.db2.gz QKPOHAKDZLDDOP-IXIIUGLYSA-N -1 3 189.236 0.510 10 30 ACEEHM CC(C#N)[S@@](=O)C(C)(C)C(=O)[O-] 88109027 573071287 /nfs/dbraw/zinc/07/12/87/573071287.db2.gz QKPOHAKDZLDDOP-KQDJYFMNSA-N -1 3 189.236 0.510 10 30 ACEEHM COc1ccc(/C(N)=N/O)c([O-])c1 88128356 573072669 /nfs/dbraw/zinc/07/26/69/573072669.db2.gz BALNWBAPSRJPNC-UHFFFAOYSA-N -1 3 182.179 0.495 10 30 ACEEHM N#Cc1cc(F)c(C(=O)[O-])cc1CN 306485328 573072711 /nfs/dbraw/zinc/07/27/11/573072711.db2.gz NAQJVTSVVPNMIV-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM Cc1nccc(N(C)CC=N[O-])n1 714626503 573075219 /nfs/dbraw/zinc/07/52/19/573075219.db2.gz ZPZLXMVZNFSUDG-UHFFFAOYSA-N -1 3 180.211 0.681 10 30 ACEEHM CC(C)N/C(C#N)=N\[O-] 104615645 573075181 /nfs/dbraw/zinc/07/51/81/573075181.db2.gz QWNBIUSDHAWTLF-UHFFFAOYSA-N -1 3 127.147 0.296 10 30 ACEEHM C[C@@H](O)CC[N-]C(=O)C(F)(F)C#N 308251501 573077089 /nfs/dbraw/zinc/07/70/89/573077089.db2.gz HOUQFWKTJUDJIK-RXMQYKEDSA-N -1 3 192.165 0.032 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H](N)CCCC 308491020 573081664 /nfs/dbraw/zinc/08/16/64/573081664.db2.gz REDXGFAITLRECW-QMMMGPOBSA-N -1 3 184.239 0.185 10 30 ACEEHM CCCCN/C(C#N)=N\[O-] 104624233 573087176 /nfs/dbraw/zinc/08/71/76/573087176.db2.gz PASZCGJPTKMWJD-UHFFFAOYSA-N -1 3 141.174 0.687 10 30 ACEEHM CC(=N[O-])c1cc(N)cc(C(N)=O)c1 308260016 573089145 /nfs/dbraw/zinc/08/91/45/573089145.db2.gz IBVAWMCKDYDKLO-UHFFFAOYSA-N -1 3 193.206 0.566 10 30 ACEEHM C[C@]1(/C=N/[O-])NCCS1 104625258 573091850 /nfs/dbraw/zinc/09/18/50/573091850.db2.gz KHHQHVUFFNIZPE-JFOSTXJFSA-N -1 3 146.215 0.499 10 30 ACEEHM C=CCCCN(C)CC(=O)[N-]OC 308500367 573091985 /nfs/dbraw/zinc/09/19/85/573091985.db2.gz WLJXPNJREBTYCF-UHFFFAOYSA-N -1 3 186.255 0.562 10 30 ACEEHM Cc1nc2c(C=N[O-])c[nH]c2c(=O)[nH]1 308259419 573092105 /nfs/dbraw/zinc/09/21/05/573092105.db2.gz YUTZIWSRWMTSQZ-UHFFFAOYSA-N -1 3 192.178 0.780 10 30 ACEEHM C=C[C@H](C)CN(C)CC(=O)[N-]OC 308500350 573092905 /nfs/dbraw/zinc/09/29/05/573092905.db2.gz WKHZWRNTNKGWSC-QMMMGPOBSA-N -1 3 186.255 0.418 10 30 ACEEHM CN1CCc2cc(C#N)c(=O)[n-]c2C1 259600478 573093318 /nfs/dbraw/zinc/09/33/18/573093318.db2.gz FGSWKSDTBYMJDI-UHFFFAOYSA-N -1 3 189.218 0.647 10 30 ACEEHM C=C[C@@H](C)CN(C)CC(=O)[N-]OC 308500349 573094920 /nfs/dbraw/zinc/09/49/20/573094920.db2.gz WKHZWRNTNKGWSC-MRVPVSSYSA-N -1 3 186.255 0.418 10 30 ACEEHM C[C@@H](C#N)COC(=O)c1cn[n-]c1 308263964 573107440 /nfs/dbraw/zinc/10/74/40/573107440.db2.gz OUWSZVADHWDUHX-LURJTMIESA-N -1 3 179.179 0.726 10 30 ACEEHM CC/C(CO)=N/[O-] 238280303 573108243 /nfs/dbraw/zinc/10/82/43/573108243.db2.gz KPKGFLHNCQYFOZ-PLNGDYQASA-N -1 3 103.121 0.219 10 30 ACEEHM C[C@H](C#N)COC(=O)c1cn[n-]c1 308263965 573109113 /nfs/dbraw/zinc/10/91/13/573109113.db2.gz OUWSZVADHWDUHX-ZCFIWIBFSA-N -1 3 179.179 0.726 10 30 ACEEHM C=CCCC(=O)N[O-] 142042867 573116451 /nfs/dbraw/zinc/11/64/51/573116451.db2.gz BOTXYWRAALQTJT-UHFFFAOYSA-N -1 3 115.132 0.458 10 30 ACEEHM CC[C@H]1CC(=O)NC([S-])=C1C#N 238287498 573116591 /nfs/dbraw/zinc/11/65/91/573116591.db2.gz QNUJLWSWTDKCJR-WDSKDSINSA-N -1 3 182.248 1.000 10 30 ACEEHM N#Cc1cccc(NN)c1[O-] 306857053 573118037 /nfs/dbraw/zinc/11/80/37/573118037.db2.gz ZILDYJMMRASJLH-UHFFFAOYSA-N -1 3 149.153 0.549 10 30 ACEEHM COc1cc(C#N)[n-]n1 225133670 573119199 /nfs/dbraw/zinc/11/91/99/573119199.db2.gz JIZTXBOHPYUENK-UHFFFAOYSA-N -1 3 123.115 0.290 10 30 ACEEHM COc1cc(C#N)n[n-]1 225133670 573119202 /nfs/dbraw/zinc/11/92/02/573119202.db2.gz JIZTXBOHPYUENK-UHFFFAOYSA-N -1 3 123.115 0.290 10 30 ACEEHM CC(C)([NH3+])[C@H]([S-])C(=O)[O-] 104650765 573119238 /nfs/dbraw/zinc/11/92/38/573119238.db2.gz DJSARZANLAWLTP-GSVOUGTGSA-N -1 3 149.215 0.107 10 30 ACEEHM COc1cc(CCO)cc(C#N)c1[O-] 257947746 573119385 /nfs/dbraw/zinc/11/93/85/573119385.db2.gz AOVPGSUNJURSDN-UHFFFAOYSA-N -1 3 193.202 0.807 10 30 ACEEHM CC[C@H]1CC(=O)NC([S-])=C1C#N 238287490 573120073 /nfs/dbraw/zinc/12/00/73/573120073.db2.gz QNUJLWSWTDKCJR-NTSWFWBYSA-N -1 3 182.248 1.000 10 30 ACEEHM Nc1nc(/C=N/[O-])cs1 104650627 573121145 /nfs/dbraw/zinc/12/11/45/573121145.db2.gz ICAUULWGDBDUDY-LZCJLJQNSA-N -1 3 143.171 0.533 10 30 ACEEHM O=Cc1occc1[O-] 198673678 573122480 /nfs/dbraw/zinc/12/24/80/573122480.db2.gz ZSSJYNXYCHJNPD-HWKANZROSA-N -1 3 112.084 0.499 10 30 ACEEHM CC(C)C/C(=N/[O-])C(N)=O 104649795 573122217 /nfs/dbraw/zinc/12/22/17/573122217.db2.gz JMUZHOZLEXJUTQ-YVMONPNESA-N -1 3 144.174 0.348 10 30 ACEEHM O=C1C=COC1=C[O-] 198673678 573122484 /nfs/dbraw/zinc/12/24/84/573122484.db2.gz ZSSJYNXYCHJNPD-HWKANZROSA-N -1 3 112.084 0.499 10 30 ACEEHM CCC1=C(C)/C(=N\[O-])NC1=O 238288767 573123586 /nfs/dbraw/zinc/12/35/86/573123586.db2.gz HDLZAWZNBYTEQG-UHFFFAOYSA-N -1 3 154.169 0.630 10 30 ACEEHM O=C(Cc1cccc(O)c1O)N[O-] 144090877 573124550 /nfs/dbraw/zinc/12/45/50/573124550.db2.gz BNSLZLYXBBMDJW-UHFFFAOYSA-N -1 3 183.163 0.146 10 30 ACEEHM CC(C)[C@@H](N[C@H](C)CC#N)C(=O)[O-] 238792375 573124927 /nfs/dbraw/zinc/12/49/27/573124927.db2.gz FQBDMRDCLPDQKL-HTQZYQBOSA-N -1 3 184.239 0.987 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1C[C@H]1C(C)C 308272192 573126763 /nfs/dbraw/zinc/12/67/63/573126763.db2.gz SKOOGVJIMIUXJG-DTWKUNHWSA-N -1 3 181.235 0.960 10 30 ACEEHM C#C[C@H](C)NCc1[nH]ccc1C(=O)[O-] 308502268 573126886 /nfs/dbraw/zinc/12/68/86/573126886.db2.gz XBFIRYJRZAFIDP-ZETCQYMHSA-N -1 3 192.218 0.824 10 30 ACEEHM C/C(=N\[O-])C(=O)C(C)(C)N 104653556 573127526 /nfs/dbraw/zinc/12/75/26/573127526.db2.gz MQPJGCLLWHEYQL-XBXARRHUSA-N -1 3 144.174 0.143 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1C[C@H]1C(C)C 308272193 573128304 /nfs/dbraw/zinc/12/83/04/573128304.db2.gz SKOOGVJIMIUXJG-IUCAKERBSA-N -1 3 181.235 0.960 10 30 ACEEHM C#C[C@@H](C)NCc1[nH]ccc1C(=O)[O-] 308502266 573127707 /nfs/dbraw/zinc/12/77/07/573127707.db2.gz XBFIRYJRZAFIDP-SSDOTTSWSA-N -1 3 192.218 0.824 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1C[C@@H]1C(C)C 308272191 573128934 /nfs/dbraw/zinc/12/89/34/573128934.db2.gz SKOOGVJIMIUXJG-BDAKNGLRSA-N -1 3 181.235 0.960 10 30 ACEEHM CC(C)=NC(=O)[N-]C(N)=O 104655675 573130568 /nfs/dbraw/zinc/13/05/68/573130568.db2.gz ILCXPXVCSKMHML-UHFFFAOYSA-N -1 3 143.146 0.256 10 30 ACEEHM CCC[C@](N)([S-])C#N 104656926 573130927 /nfs/dbraw/zinc/13/09/27/573130927.db2.gz IAGMUHVAZAELMA-YFKPBYRVSA-N -1 3 130.216 0.895 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1C[C@@H]1C(C)C 308272194 573131395 /nfs/dbraw/zinc/13/13/95/573131395.db2.gz SKOOGVJIMIUXJG-RKDXNWHRSA-N -1 3 181.235 0.960 10 30 ACEEHM O[C@@H]([S-])C(F)(F)F 141950621 573131473 /nfs/dbraw/zinc/13/14/73/573131473.db2.gz MZAFKVJJJRCLFC-SFOWXEAESA-N -1 3 132.106 0.797 10 30 ACEEHM Cc1ccccc1C(=N[O-])C(N)=NO 308280403 573132550 /nfs/dbraw/zinc/13/25/50/573132550.db2.gz XSDAQLJTNWZOOC-UHFFFAOYSA-N -1 3 193.206 0.920 10 30 ACEEHM N#CCCNC1=CC(=N[O-])C=CC1=O 308277711 573132718 /nfs/dbraw/zinc/13/27/18/573132718.db2.gz RNYSKCJTHIADGS-UHFFFAOYSA-N -1 3 191.190 0.343 10 30 ACEEHM CCC[C@@](N)([S-])C#N 104656922 573133415 /nfs/dbraw/zinc/13/34/15/573133415.db2.gz IAGMUHVAZAELMA-RXMQYKEDSA-N -1 3 130.216 0.895 10 30 ACEEHM O[C@H]([S-])C(F)(F)F 141950843 573133676 /nfs/dbraw/zinc/13/36/76/573133676.db2.gz MZAFKVJJJRCLFC-PVQJCKRUSA-N -1 3 132.106 0.797 10 30 ACEEHM CCC(C#N)C(=O)[N-]C(=N)OC 238298979 573136042 /nfs/dbraw/zinc/13/60/42/573136042.db2.gz ZTPPODLYXDDHQA-RXMQYKEDSA-N -1 3 169.184 0.234 10 30 ACEEHM N#CC[C@H](N)c1ncccc1[O-] 104662376 573136680 /nfs/dbraw/zinc/13/66/80/573136680.db2.gz DSUPZCPVJACGDZ-LURJTMIESA-N -1 3 163.180 0.701 10 30 ACEEHM CCc1ncc(CO)c(/C=N/O)c1[O-] 238284034 573136593 /nfs/dbraw/zinc/13/65/93/573136593.db2.gz AVPTZVMYGXKZSJ-NYYWCZLTSA-N -1 3 196.206 0.650 10 30 ACEEHM CCC(=O)[N-]c1oncc1C#N 306548147 573138335 /nfs/dbraw/zinc/13/83/35/573138335.db2.gz NYEHURFLYNUWPY-UHFFFAOYSA-N -1 3 165.152 0.895 10 30 ACEEHM N#Cc1nc2cnc(=O)[n-]c2s1 306546106 573138708 /nfs/dbraw/zinc/13/87/08/573138708.db2.gz HGXVFRSWAAJWFL-UHFFFAOYSA-N -1 3 178.176 0.664 10 30 ACEEHM C#CC[C@H](C)OC(=O)c1ncn[n-]1 308280826 573139118 /nfs/dbraw/zinc/13/91/18/573139118.db2.gz WXKMTAZYWSCIIC-LURJTMIESA-N -1 3 179.179 0.373 10 30 ACEEHM C#CC[C@H](C)OC(=O)c1nnc[n-]1 308280826 573139122 /nfs/dbraw/zinc/13/91/22/573139122.db2.gz WXKMTAZYWSCIIC-LURJTMIESA-N -1 3 179.179 0.373 10 30 ACEEHM C#CC[C@H](C)OC(=O)c1nc[n-]n1 308280826 573139127 /nfs/dbraw/zinc/13/91/27/573139127.db2.gz WXKMTAZYWSCIIC-LURJTMIESA-N -1 3 179.179 0.373 10 30 ACEEHM C#CC[C@@H](C)OC(=O)c1ncn[n-]1 308280828 573139226 /nfs/dbraw/zinc/13/92/26/573139226.db2.gz WXKMTAZYWSCIIC-ZCFIWIBFSA-N -1 3 179.179 0.373 10 30 ACEEHM C#CC[C@@H](C)OC(=O)c1nnc[n-]1 308280828 573139232 /nfs/dbraw/zinc/13/92/32/573139232.db2.gz WXKMTAZYWSCIIC-ZCFIWIBFSA-N -1 3 179.179 0.373 10 30 ACEEHM C#CC[C@@H](C)OC(=O)c1nc[n-]n1 308280828 573139236 /nfs/dbraw/zinc/13/92/36/573139236.db2.gz WXKMTAZYWSCIIC-ZCFIWIBFSA-N -1 3 179.179 0.373 10 30 ACEEHM N#CC[C@H](N)c1cncc([O-])c1 104661118 573139451 /nfs/dbraw/zinc/13/94/51/573139451.db2.gz APQUIHMHERCBHO-QMMMGPOBSA-N -1 3 163.180 0.701 10 30 ACEEHM Cc1nc2c(C#N)nnc-2c(O)[n-]1 259342664 573143695 /nfs/dbraw/zinc/14/36/95/573143695.db2.gz FKHYSLQTQVYGBL-UHFFFAOYSA-N -1 3 175.151 0.239 10 30 ACEEHM N#Cc1cocc1[C@H](N)CC(=O)[O-] 306394415 573146246 /nfs/dbraw/zinc/14/62/46/573146246.db2.gz DQCXVMMPHYEGBC-SSDOTTSWSA-N -1 3 180.163 0.626 10 30 ACEEHM N#Cc1cocc1[C@@H](N)CC(=O)[O-] 306394416 573146367 /nfs/dbraw/zinc/14/63/67/573146367.db2.gz DQCXVMMPHYEGBC-ZETCQYMHSA-N -1 3 180.163 0.626 10 30 ACEEHM CN(C)CC#CCC(=O)[O-] 258551021 573150800 /nfs/dbraw/zinc/15/08/00/573150800.db2.gz PKUDXWPIRJSLFL-UHFFFAOYSA-N -1 3 141.170 0.026 10 30 ACEEHM N#CC[C@@H](N)c1ccncc1[O-] 104667508 573152308 /nfs/dbraw/zinc/15/23/08/573152308.db2.gz KSLNSZLJJKDEBG-SSDOTTSWSA-N -1 3 163.180 0.701 10 30 ACEEHM CCn1c([O-])c(N)c(C)c(C#N)c1=O 238292497 573152454 /nfs/dbraw/zinc/15/24/54/573152454.db2.gz SIXUAWVKDBEKRY-UHFFFAOYSA-N -1 3 193.206 0.336 10 30 ACEEHM CC#CCCOC(=O)c1cn[n-]c1 308282341 573153004 /nfs/dbraw/zinc/15/30/04/573153004.db2.gz YJEDZEHVTCTRJO-UHFFFAOYSA-N -1 3 178.191 0.980 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])[C@@H](C)C(C)C 308288850 573152876 /nfs/dbraw/zinc/15/28/76/573152876.db2.gz CMQFRBKFOYJFJN-DTWKUNHWSA-N -1 3 183.251 0.955 10 30 ACEEHM C=C[C@H](N)c1cc(C(=O)[O-])ccn1 104666502 573153460 /nfs/dbraw/zinc/15/34/60/573153460.db2.gz JGYLAJOKYXJNMT-ZETCQYMHSA-N -1 3 178.191 0.966 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])[C@H](C)C(C)C 308288847 573154735 /nfs/dbraw/zinc/15/47/35/573154735.db2.gz CMQFRBKFOYJFJN-BDAKNGLRSA-N -1 3 183.251 0.955 10 30 ACEEHM CC(C)[C@@H](C#N)NC(=O)c1c[n-]nn1 82687034 573156802 /nfs/dbraw/zinc/15/68/02/573156802.db2.gz YWAYEOWDLGCFGQ-ZCFIWIBFSA-N -1 3 193.210 0.083 10 30 ACEEHM CC(C)[C@@H](C#N)NC(=O)c1cnn[n-]1 82687034 573156811 /nfs/dbraw/zinc/15/68/11/573156811.db2.gz YWAYEOWDLGCFGQ-ZCFIWIBFSA-N -1 3 193.210 0.083 10 30 ACEEHM CC(C)[C@@H](C#N)NC(=O)c1cn[n-]n1 82687034 573156817 /nfs/dbraw/zinc/15/68/17/573156817.db2.gz YWAYEOWDLGCFGQ-ZCFIWIBFSA-N -1 3 193.210 0.083 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])[C@@H](C)C(C)C 308288855 573157813 /nfs/dbraw/zinc/15/78/13/573157813.db2.gz CMQFRBKFOYJFJN-IUCAKERBSA-N -1 3 183.251 0.955 10 30 ACEEHM N#CC[C@H](N)c1ccc([O-])cn1 104671674 573158590 /nfs/dbraw/zinc/15/85/90/573158590.db2.gz DTYAREBCFHNNTL-ZETCQYMHSA-N -1 3 163.180 0.701 10 30 ACEEHM Cc1nnc(-c2nc(C)c(C#N)[n-]2)o1 259349404 573158901 /nfs/dbraw/zinc/15/89/01/573158901.db2.gz CNOSQNLFTCABCU-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1nnc(-c2nc(C#N)c(C)[n-]2)o1 259349404 573158908 /nfs/dbraw/zinc/15/89/08/573158908.db2.gz CNOSQNLFTCABCU-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM CC(C)[C@H](C#N)NC(=O)c1c[n-]nn1 82687035 573160552 /nfs/dbraw/zinc/16/05/52/573160552.db2.gz YWAYEOWDLGCFGQ-LURJTMIESA-N -1 3 193.210 0.083 10 30 ACEEHM CC(C)[C@H](C#N)NC(=O)c1cnn[n-]1 82687035 573160555 /nfs/dbraw/zinc/16/05/55/573160555.db2.gz YWAYEOWDLGCFGQ-LURJTMIESA-N -1 3 193.210 0.083 10 30 ACEEHM CC(C)[C@H](C#N)NC(=O)c1cn[n-]n1 82687035 573160562 /nfs/dbraw/zinc/16/05/62/573160562.db2.gz YWAYEOWDLGCFGQ-LURJTMIESA-N -1 3 193.210 0.083 10 30 ACEEHM C=C[C@H](CO)NCc1ccc([O-])cn1 308508912 573169879 /nfs/dbraw/zinc/16/98/79/573169879.db2.gz HYKUOIZCYJCHJL-MRVPVSSYSA-N -1 3 194.234 0.424 10 30 ACEEHM COC(=O)c1cc([O-])cc(C#N)c1O 306552964 573170050 /nfs/dbraw/zinc/17/00/50/573170050.db2.gz BDBHOKOJLBSMAH-UHFFFAOYSA-N -1 3 193.158 0.756 10 30 ACEEHM C=C[C@@H](CO)NCc1ccc([O-])cn1 308508913 573173566 /nfs/dbraw/zinc/17/35/66/573173566.db2.gz HYKUOIZCYJCHJL-QMMMGPOBSA-N -1 3 194.234 0.424 10 30 ACEEHM N#Cc1c[nH]cc1[C@H](N)CC(=O)[O-] 306569634 573178139 /nfs/dbraw/zinc/17/81/39/573178139.db2.gz XDVSBVVRKQJSQU-SSDOTTSWSA-N -1 3 179.179 0.361 10 30 ACEEHM Cc1cnc(N=CN(C)C)[n-]c1=O 238305582 573178427 /nfs/dbraw/zinc/17/84/27/573178427.db2.gz VQFPWFLMEYFBIK-BJMVGYQFSA-N -1 3 180.211 0.300 10 30 ACEEHM C=C[C@H](N)c1cnc(N)cc1C(=O)[O-] 104682703 573182077 /nfs/dbraw/zinc/18/20/77/573182077.db2.gz LAMVOJSFBPLHBX-ZETCQYMHSA-N -1 3 193.206 0.548 10 30 ACEEHM N#Cc1ccc([C@@H](N)C(=O)[O-])c(F)c1 104682773 573185792 /nfs/dbraw/zinc/18/57/92/573185792.db2.gz BVWOARRBJJSJPX-MRVPVSSYSA-N -1 3 194.165 0.782 10 30 ACEEHM C#C[C@H](C)NC/C=C/C(=O)[O-] 235512668 573186074 /nfs/dbraw/zinc/18/60/74/573186074.db2.gz OKTAYOYYMYLHTC-KPJROHGDSA-N -1 3 153.181 0.239 10 30 ACEEHM COC(=O)C(C#N)=C([O-])CC1CC1 308304833 573196573 /nfs/dbraw/zinc/19/65/73/573196573.db2.gz MZPBGSLVBMOUPU-SSDOTTSWSA-N -1 3 181.191 0.668 10 30 ACEEHM COC(=O)C(C#N)=C([O-])C(C)(C)C 308308192 573207713 /nfs/dbraw/zinc/20/77/13/573207713.db2.gz PEUGLCOYZSOSML-LURJTMIESA-N -1 3 183.207 0.914 10 30 ACEEHM [N-]=[N+]=Nc1cn[n-]n1 197201076 573217556 /nfs/dbraw/zinc/21/75/56/573217556.db2.gz GUOOPKFHDHEVKG-UHFFFAOYSA-N -1 3 110.080 0.747 10 30 ACEEHM C=C(CN1CCN(C)[C@@H](C)C1)C(=O)[O-] 69908003 573226383 /nfs/dbraw/zinc/22/63/83/573226383.db2.gz GLTYALMKIDBNCO-VIFPVBQESA-N -1 3 198.266 0.263 10 30 ACEEHM C=C(CN1CCC(O)CC1)C(=O)[O-] 69907439 573226487 /nfs/dbraw/zinc/22/64/87/573226487.db2.gz CCRCRJAHWZJFOM-UHFFFAOYSA-N -1 3 185.223 0.084 10 30 ACEEHM C=C(CN1CCCO[C@@H](C)C1)C(=O)[O-] 69907958 573226578 /nfs/dbraw/zinc/22/65/78/573226578.db2.gz KWUAJFMZMHJCIC-VIFPVBQESA-N -1 3 199.250 0.738 10 30 ACEEHM C=C(CN(C)C1CC1)C(=O)[O-] 69907528 573228403 /nfs/dbraw/zinc/22/84/03/573228403.db2.gz ZMQHWRRTJIRERH-UHFFFAOYSA-N -1 3 155.197 0.721 10 30 ACEEHM N/C(=N\[O-])c1ccc2c(c1)COC2=O 115908686 573231094 /nfs/dbraw/zinc/23/10/94/573231094.db2.gz KCAYKNUVWGWIBJ-UHFFFAOYSA-N -1 3 192.174 0.452 10 30 ACEEHM CCC(C#N)C(=O)[N-]C(=N)OC 238314225 573238247 /nfs/dbraw/zinc/23/82/47/573238247.db2.gz ZTPPODLYXDDHQA-YFKPBYRVSA-N -1 3 169.184 0.234 10 30 ACEEHM CC[C@@H](C)C([O-])=C(C#N)C(=O)CO 308321445 573243941 /nfs/dbraw/zinc/24/39/41/573243941.db2.gz YVNXVRALVHWMLL-RQJHMYQMSA-N -1 3 183.207 0.303 10 30 ACEEHM CC[C@@H](C)C(=O)C(C#N)=C([O-])CO 308321445 573243936 /nfs/dbraw/zinc/24/39/36/573243936.db2.gz YVNXVRALVHWMLL-RQJHMYQMSA-N -1 3 183.207 0.303 10 30 ACEEHM CC[C@@H](N)C(=O)[N-]C#N 86075796 573247859 /nfs/dbraw/zinc/24/78/59/573247859.db2.gz SKIXZKFWLNSBJW-SCSAIBSYSA-N -1 3 127.147 0.161 10 30 ACEEHM CNC(C)(C)C(=O)[N-]C#N 86076126 573247899 /nfs/dbraw/zinc/24/78/99/573247899.db2.gz OJRDTZUTPJWCGU-UHFFFAOYSA-N -1 3 141.174 0.422 10 30 ACEEHM C[C@](N)(C(=O)[N-]C#N)C1CC1 86076102 573248153 /nfs/dbraw/zinc/24/81/53/573248153.db2.gz KFQQBVQJRVVFKA-SSDOTTSWSA-N -1 3 153.185 0.551 10 30 ACEEHM CC[C@H](C)[C@H](N)C(=O)[N-]C#N 86075814 573248226 /nfs/dbraw/zinc/24/82/26/573248226.db2.gz QHWCZFFHBSCLCW-WDSKDSINSA-N -1 3 155.201 0.797 10 30 ACEEHM C[C@@](N)(C(=O)[N-]C#N)C1CC1 86076103 573248267 /nfs/dbraw/zinc/24/82/67/573248267.db2.gz KFQQBVQJRVVFKA-ZETCQYMHSA-N -1 3 153.185 0.551 10 30 ACEEHM CC[C@@H](C)C([O-])=C(C#N)C(=O)OC 308322611 573248303 /nfs/dbraw/zinc/24/83/03/573248303.db2.gz ZOMRZKXHZZEFFW-RNFRBKRXSA-N -1 3 183.207 0.914 10 30 ACEEHM N#C[N-]C(=O)[C@H]1CCCCN1 86075949 573248560 /nfs/dbraw/zinc/24/85/60/573248560.db2.gz VVYWMLOOWCWUOQ-ZCFIWIBFSA-N -1 3 153.185 0.566 10 30 ACEEHM CCCC[C@@H](N)C(=O)[N-]C#N 86075733 573249164 /nfs/dbraw/zinc/24/91/64/573249164.db2.gz YQZPOOCUZHWDCM-ZCFIWIBFSA-N -1 3 155.201 0.941 10 30 ACEEHM CN[C@H](C)C(=O)[N-]C#N 86076016 573248801 /nfs/dbraw/zinc/24/88/01/573248801.db2.gz BURSIBYSCJQBQP-SCSAIBSYSA-N -1 3 127.147 0.032 10 30 ACEEHM CC[C@@H](C)[C@H](N)C(=O)[N-]C#N 86075937 573248819 /nfs/dbraw/zinc/24/88/19/573248819.db2.gz QHWCZFFHBSCLCW-RITPCOANSA-N -1 3 155.201 0.797 10 30 ACEEHM CC[C@H](C)[C@@H](N)C(=O)[N-]C#N 86075940 573248858 /nfs/dbraw/zinc/24/88/58/573248858.db2.gz QHWCZFFHBSCLCW-NTSWFWBYSA-N -1 3 155.201 0.797 10 30 ACEEHM CC(C)[C@@H](N)C(=O)[N-]C#N 86075675 573248977 /nfs/dbraw/zinc/24/89/77/573248977.db2.gz RZIPELHDXTYZJW-RXMQYKEDSA-N -1 3 141.174 0.407 10 30 ACEEHM CC[C@@H](C)C([O-])=C(C#N)C(=O)OC 308322612 573249006 /nfs/dbraw/zinc/24/90/06/573249006.db2.gz ZOMRZKXHZZEFFW-RQJHMYQMSA-N -1 3 183.207 0.914 10 30 ACEEHM CCN1CCCC[C@H]1C#CC(=O)[O-] 258248328 573249861 /nfs/dbraw/zinc/24/98/61/573249861.db2.gz QNEVAOFACINGOT-VIFPVBQESA-N -1 3 181.235 0.949 10 30 ACEEHM CCC[C@](C)(N)C(=O)[N-]C#N 86076104 573250024 /nfs/dbraw/zinc/25/00/24/573250024.db2.gz TYOQIMVBRVDOKZ-ZETCQYMHSA-N -1 3 155.201 0.941 10 30 ACEEHM N#Cc1ccccc1/C(N)=N/[O-] 116135638 573250072 /nfs/dbraw/zinc/25/00/72/573250072.db2.gz IBIJBMNPQLWJFS-UHFFFAOYSA-N -1 3 161.164 0.653 10 30 ACEEHM CC(C)(N)C(=O)[N-]C#N 86075743 573251117 /nfs/dbraw/zinc/25/11/17/573251117.db2.gz ZRMJENNDKNYCSX-UHFFFAOYSA-N -1 3 127.147 0.161 10 30 ACEEHM CCC[C@@H](N)C(=O)[N-]C#N 86076098 573251130 /nfs/dbraw/zinc/25/11/30/573251130.db2.gz JNTZNNPVADHJLG-RXMQYKEDSA-N -1 3 141.174 0.551 10 30 ACEEHM CC(C)[C@H](N)C(=O)[N-]C#N 86075866 573251201 /nfs/dbraw/zinc/25/12/01/573251201.db2.gz RZIPELHDXTYZJW-YFKPBYRVSA-N -1 3 141.174 0.407 10 30 ACEEHM COC(C)(C)c1nc(CC#N)n[n-]1 86075603 573251210 /nfs/dbraw/zinc/25/12/10/573251210.db2.gz STLUQJZZGQVGFC-UHFFFAOYSA-N -1 3 180.211 0.752 10 30 ACEEHM COC(C)(C)c1nnc(CC#N)[n-]1 86075603 573251214 /nfs/dbraw/zinc/25/12/14/573251214.db2.gz STLUQJZZGQVGFC-UHFFFAOYSA-N -1 3 180.211 0.752 10 30 ACEEHM COC(C)(C)c1n[n-]c(CC#N)n1 86075603 573251218 /nfs/dbraw/zinc/25/12/18/573251218.db2.gz STLUQJZZGQVGFC-UHFFFAOYSA-N -1 3 180.211 0.752 10 30 ACEEHM COC(=O)Cc1cc(=O)cc(C#N)[n-]1 306594509 573254478 /nfs/dbraw/zinc/25/44/78/573254478.db2.gz XLIHZHDGYJAMGV-UHFFFAOYSA-N -1 3 192.174 0.374 10 30 ACEEHM Cc1c(CO)cnc(C=N[O-])c1O 393578894 573259713 /nfs/dbraw/zinc/25/97/13/573259713.db2.gz CSNGEDIIWKTTAI-UHFFFAOYSA-N -1 3 182.179 0.396 10 30 ACEEHM Cc1c(CO)cnc(C=NO)c1[O-] 393578894 573259717 /nfs/dbraw/zinc/25/97/17/573259717.db2.gz CSNGEDIIWKTTAI-UHFFFAOYSA-N -1 3 182.179 0.396 10 30 ACEEHM CC1=C/C(=N/[O-])C(NO)=NC1=N 105439190 573260718 /nfs/dbraw/zinc/26/07/18/573260718.db2.gz CTYUUMREXSCYNH-WTKPLQERSA-N -1 3 168.156 0.131 10 30 ACEEHM COc1cc(CNO)cc(C#N)c1[O-] 257986918 573265752 /nfs/dbraw/zinc/26/57/52/573265752.db2.gz FCNMXIKUGFMFFM-UHFFFAOYSA-N -1 3 194.190 0.751 10 30 ACEEHM CN1OC(=O)[N-]C(=O)C12CCCCC2 238327356 573264388 /nfs/dbraw/zinc/26/43/88/573264388.db2.gz NAIQTKVOSYEMJW-UHFFFAOYSA-N -1 3 198.222 0.803 10 30 ACEEHM C=CCCC(=O)[N-]O[C@H]1CCOC1 308341306 573266432 /nfs/dbraw/zinc/26/64/32/573266432.db2.gz RANJTFZALBAFKY-QMMMGPOBSA-N -1 3 185.223 0.789 10 30 ACEEHM C=CCCC(=O)[N-]O[C@@H]1CCOC1 308341305 573268209 /nfs/dbraw/zinc/26/82/09/573268209.db2.gz RANJTFZALBAFKY-MRVPVSSYSA-N -1 3 185.223 0.789 10 30 ACEEHM N#Cc1cc(CCO)c([O-])cc1O 257986497 573269304 /nfs/dbraw/zinc/26/93/04/573269304.db2.gz KDRCGZFOAXXKSX-UHFFFAOYSA-N -1 3 179.175 0.504 10 30 ACEEHM N#Cc1cc(CCO)c(O)cc1[O-] 257986497 573269306 /nfs/dbraw/zinc/26/93/06/573269306.db2.gz KDRCGZFOAXXKSX-UHFFFAOYSA-N -1 3 179.175 0.504 10 30 ACEEHM C#COc1ccc([C@@H](N)C(=O)[O-])cc1 142471641 573269519 /nfs/dbraw/zinc/26/95/19/573269519.db2.gz BPZUHNZRQTXKAW-SECBINFHSA-N -1 3 191.186 0.741 10 30 ACEEHM C#C[C@@H](CC)[N-]C(=O)C(F)(F)CN 308338110 573272529 /nfs/dbraw/zinc/27/25/29/573272529.db2.gz PDHDVMOAZFFECB-LURJTMIESA-N -1 3 190.193 0.108 10 30 ACEEHM N#CCCNC(=O)[N-]C(F)(F)F 217267243 573282750 /nfs/dbraw/zinc/28/27/50/573282750.db2.gz QLLSIRGYWCDRLI-UHFFFAOYSA-N -1 3 181.117 0.719 10 30 ACEEHM CNC(=O)C[C@@H]1CC(=O)C=C([O-])C1 238333094 573282851 /nfs/dbraw/zinc/28/28/51/573282851.db2.gz VYGLMKRRKNHJCZ-ZCFIWIBFSA-N -1 3 183.207 0.544 10 30 ACEEHM CNC(=O)C[C@H]1CC(=O)C=C([O-])C1 238333094 573282855 /nfs/dbraw/zinc/28/28/55/573282855.db2.gz VYGLMKRRKNHJCZ-ZCFIWIBFSA-N -1 3 183.207 0.544 10 30 ACEEHM CNC(=O)C[C@H]1CC(=O)C=C([O-])C1 238334504 573287666 /nfs/dbraw/zinc/28/76/66/573287666.db2.gz VYGLMKRRKNHJCZ-LURJTMIESA-N -1 3 183.207 0.544 10 30 ACEEHM CNC(=O)C[C@@H]1CC(=O)C=C([O-])C1 238334504 573287669 /nfs/dbraw/zinc/28/76/69/573287669.db2.gz VYGLMKRRKNHJCZ-LURJTMIESA-N -1 3 183.207 0.544 10 30 ACEEHM C=C(C)[C@H](C)N([O-])C(=O)NC 238341041 573292991 /nfs/dbraw/zinc/29/29/91/573292991.db2.gz DBJWGNZRDSAIGH-LURJTMIESA-N -1 3 158.201 0.982 10 30 ACEEHM C=CCNC(=O)[N-]C(=S)OC 238325757 573293126 /nfs/dbraw/zinc/29/31/26/573293126.db2.gz MDWYKELDXLPSQI-UHFFFAOYSA-N -1 3 174.225 0.403 10 30 ACEEHM N#Cc1c(F)cc(C(=O)[O-])cc1CN 307040677 573296215 /nfs/dbraw/zinc/29/62/15/573296215.db2.gz MJMDQJHSOIGPFD-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM N#Cc1[n-]c(=S)ccc1O 307032576 573297104 /nfs/dbraw/zinc/29/71/04/573297104.db2.gz QAUWOSRZBVVMFF-UHFFFAOYSA-N -1 3 152.178 0.948 10 30 ACEEHM CN1Cc2c(nc[n-]c2=O)[C@H](C#N)C1 259608139 573316760 /nfs/dbraw/zinc/31/67/60/573316760.db2.gz GMCQUJNHPSDWFI-ZCFIWIBFSA-N -1 3 190.206 0.235 10 30 ACEEHM CN1Cc2c(nc[n-]c2=O)[C@@H](C#N)C1 259608138 573317902 /nfs/dbraw/zinc/31/79/02/573317902.db2.gz GMCQUJNHPSDWFI-LURJTMIESA-N -1 3 190.206 0.235 10 30 ACEEHM COn1c([O-])c(C=O)c2ccccc21 238351872 573318570 /nfs/dbraw/zinc/31/85/70/573318570.db2.gz ZPIKJYYZCHZPLP-QMMMGPOBSA-N -1 3 191.186 0.877 10 30 ACEEHM COn1c([O-])c(C=O)c2ccccc21 238351907 573319301 /nfs/dbraw/zinc/31/93/01/573319301.db2.gz ZPIKJYYZCHZPLP-MRVPVSSYSA-N -1 3 191.186 0.877 10 30 ACEEHM COc1c([O-])cc(CNO)cc1C#N 258003814 573321065 /nfs/dbraw/zinc/32/10/65/573321065.db2.gz GSSUNYZUODJFLE-UHFFFAOYSA-N -1 3 194.190 0.751 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CC[C@](C)(OC)C1 308554454 573340598 /nfs/dbraw/zinc/34/05/98/573340598.db2.gz YZTLOSUKXWFEHM-WPRPVWTQSA-N -1 3 199.250 0.736 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CC[C@](C)(OC)C1 308554451 573341443 /nfs/dbraw/zinc/34/14/43/573341443.db2.gz YZTLOSUKXWFEHM-SCZZXKLOSA-N -1 3 199.250 0.736 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CC[C@@](C)(OC)C1 308554452 573343133 /nfs/dbraw/zinc/34/31/33/573343133.db2.gz YZTLOSUKXWFEHM-WCBMZHEXSA-N -1 3 199.250 0.736 10 30 ACEEHM COc1cccc(/C(CO)=N/[O-])c1 238365125 573349505 /nfs/dbraw/zinc/34/95/05/573349505.db2.gz DFQOGLOQDHPLDZ-MDZDMXLPSA-N -1 3 181.191 0.866 10 30 ACEEHM O=C([O-])C#CCN[C@H]1CCCSC1 258009138 573349899 /nfs/dbraw/zinc/34/98/99/573349899.db2.gz HAGGRTCNTKLRMP-QMMMGPOBSA-N -1 3 199.275 0.560 10 30 ACEEHM O=C([O-])C#CCN[C@@H]1CCCSC1 258009134 573350428 /nfs/dbraw/zinc/35/04/28/573350428.db2.gz HAGGRTCNTKLRMP-MRVPVSSYSA-N -1 3 199.275 0.560 10 30 ACEEHM N#Cc1ccc(CNCC(=O)[O-])o1 135559106 573354235 /nfs/dbraw/zinc/35/42/35/573354235.db2.gz ZAEQNGSXILVMDI-UHFFFAOYSA-N -1 3 180.163 0.325 10 30 ACEEHM Cc1c(C#N)n(C)[n-]c1=O 259426769 573355474 /nfs/dbraw/zinc/35/54/74/573355474.db2.gz LTAGHRUMACNDER-UHFFFAOYSA-N -1 3 137.142 0.306 10 30 ACEEHM CC/C(=N/[O-])c1ccnc(N)n1 117847834 573367342 /nfs/dbraw/zinc/36/73/42/573367342.db2.gz SVKWDBGBIXPIFG-WZUFQYTHSA-N -1 3 166.184 0.647 10 30 ACEEHM O=C(CCCCCO)N[O-] 90186375 573367932 /nfs/dbraw/zinc/36/79/32/573367932.db2.gz GKGSDRFWPIAUPH-UHFFFAOYSA-N -1 3 147.174 0.045 10 30 ACEEHM COc1oc(=O)cc(Cl)c1[O-] 238371878 573373592 /nfs/dbraw/zinc/37/35/92/573373592.db2.gz BNVTXQDMTJQNMW-LURJTMIESA-N -1 3 176.555 0.208 10 30 ACEEHM COC(=O)c1cc([O-])c(C#N)cc1O 238370961 573376029 /nfs/dbraw/zinc/37/60/29/573376029.db2.gz ABSHJLXGEOUWAR-UHFFFAOYSA-N -1 3 193.158 0.756 10 30 ACEEHM N#CCCc1nc(-c2cnn[n-]2)no1 236199067 573377256 /nfs/dbraw/zinc/37/72/56/573377256.db2.gz DERMWEPHQFGEDD-UHFFFAOYSA-N -1 3 190.166 0.311 10 30 ACEEHM N#CCCc1nc(-c2c[n-]nn2)no1 236199067 573377260 /nfs/dbraw/zinc/37/72/60/573377260.db2.gz DERMWEPHQFGEDD-UHFFFAOYSA-N -1 3 190.166 0.311 10 30 ACEEHM N#CCCc1nc(-c2cn[n-]n2)no1 236199067 573377266 /nfs/dbraw/zinc/37/72/66/573377266.db2.gz DERMWEPHQFGEDD-UHFFFAOYSA-N -1 3 190.166 0.311 10 30 ACEEHM N#Cc1ccnc([C@H](N)CC(=O)[O-])c1 306627889 573378550 /nfs/dbraw/zinc/37/85/50/573378550.db2.gz JWTCLROLPJYJJM-SSDOTTSWSA-N -1 3 191.190 0.428 10 30 ACEEHM CC(C)[C@H]1NCc2c1noc2[O-] 107223327 573427925 /nfs/dbraw/zinc/42/79/25/573427925.db2.gz LXQTXVDKNXUXIY-PHDIDXHHSA-N -1 3 168.196 0.143 10 30 ACEEHM Cc1ncc([C@@H](C)O)c(/C=N/O)c1[O-] 238392603 573428623 /nfs/dbraw/zinc/42/86/23/573428623.db2.gz JMTGRLJVWKPESD-YDACCABYSA-N -1 3 196.206 0.957 10 30 ACEEHM CC(C)[C@@H]1NCc2c1noc2[O-] 107223336 573432832 /nfs/dbraw/zinc/43/28/32/573432832.db2.gz LXQTXVDKNXUXIY-WDSKDSINSA-N -1 3 168.196 0.143 10 30 ACEEHM COc1cccc([C@H](O)/C(N)=N/[O-])c1 238394478 573435882 /nfs/dbraw/zinc/43/58/82/573435882.db2.gz MBLFWGWMMDZJAB-QMMMGPOBSA-N -1 3 196.206 0.475 10 30 ACEEHM C=CCNc1[nH]c(=O)[n-]c(=O)c1N=O 34450504 573438480 /nfs/dbraw/zinc/43/84/80/573438480.db2.gz WHWUSUMTAKJCRV-UHFFFAOYSA-N -1 3 196.166 0.471 10 30 ACEEHM CN1CCCC[C@H]1CC#CC(=O)[O-] 258344659 573439051 /nfs/dbraw/zinc/43/90/51/573439051.db2.gz YBHKJZYZLKJOAA-VIFPVBQESA-N -1 3 181.235 0.949 10 30 ACEEHM Nc1cc2c(cc1/C=N/[O-])OCO2 144228529 573440112 /nfs/dbraw/zinc/44/01/12/573440112.db2.gz RMXLGPGLIPDDSK-XCVCLJGOSA-N -1 3 180.163 0.806 10 30 ACEEHM N#Cc1cc(CN)cc(O)c1C(=O)[O-] 306274151 573442727 /nfs/dbraw/zinc/44/27/27/573442727.db2.gz ANKREMDKDQMIND-UHFFFAOYSA-N -1 3 192.174 0.421 10 30 ACEEHM C=CCc1c(O)ccc(C(N)=O)c1[O-] 34537550 573444704 /nfs/dbraw/zinc/44/47/04/573444704.db2.gz KLLZQSBWVAAHQL-UHFFFAOYSA-N -1 3 193.202 0.925 10 30 ACEEHM CN1CC[C@@H](C#CC(=O)[O-])C1 258355515 573444331 /nfs/dbraw/zinc/44/43/31/573444331.db2.gz YVRSGEOBTBXABA-SSDOTTSWSA-N -1 3 153.181 0.026 10 30 ACEEHM CN1CC[C@H](C#CC(=O)[O-])C1 258355516 573445664 /nfs/dbraw/zinc/44/56/64/573445664.db2.gz YVRSGEOBTBXABA-ZETCQYMHSA-N -1 3 153.181 0.026 10 30 ACEEHM C#CCO[N-]C(=O)Cc1ccccc1 308589234 573447258 /nfs/dbraw/zinc/44/72/58/573447258.db2.gz UIKANONCGJGLTQ-UHFFFAOYSA-N -1 3 189.214 0.910 10 30 ACEEHM C=CCNC(=O)[N-]C(=N)SC 142549816 573450302 /nfs/dbraw/zinc/45/03/02/573450302.db2.gz GYYLGUYXMRUYPL-UHFFFAOYSA-N -1 3 173.241 0.769 10 30 ACEEHM C[C@@H]([NH3+])/C(CCC(=O)[O-])=N\[O-] 238401711 573452834 /nfs/dbraw/zinc/45/28/34/573452834.db2.gz CMURDJSMSHUYFJ-NHUTWFAYSA-N -1 3 160.173 0.029 10 30 ACEEHM C#CC[C@H]1CCC(=O)C=C1[O-] 34582514 573452967 /nfs/dbraw/zinc/45/29/67/573452967.db2.gz XHFJDFMODUDAJX-ZETCQYMHSA-N -1 3 150.177 0.948 10 30 ACEEHM C#CC[C@H]1CCC([O-])=CC1=O 34582514 573452972 /nfs/dbraw/zinc/45/29/72/573452972.db2.gz XHFJDFMODUDAJX-ZETCQYMHSA-N -1 3 150.177 0.948 10 30 ACEEHM C#CCc1c(C)nc(C)[n-]c1=O 142668981 573456756 /nfs/dbraw/zinc/45/67/56/573456756.db2.gz AQFXQODNGOMRJU-UHFFFAOYSA-N -1 3 162.192 0.562 10 30 ACEEHM C#CCNC(=O)[N-]C(=N)SC 142602294 573456731 /nfs/dbraw/zinc/45/67/31/573456731.db2.gz WVTFDYSJALPNIC-UHFFFAOYSA-N -1 3 171.225 0.217 10 30 ACEEHM C#C[C@](N)(Cc1ccccc1)C(=O)[O-] 142587843 573459163 /nfs/dbraw/zinc/45/91/63/573459163.db2.gz MDRSVUQHSGGBCL-NSHDSACASA-N -1 3 189.214 0.644 10 30 ACEEHM O=CC#Cc1ccccc1[O-] 258367377 573463282 /nfs/dbraw/zinc/46/32/82/573463282.db2.gz ZVNIDETZQACZKS-UHFFFAOYSA-N -1 3 146.145 0.943 10 30 ACEEHM COc1cnc(CC#N)c([O-])c1 238403985 573464257 /nfs/dbraw/zinc/46/42/57/573464257.db2.gz STFPFNNHFSGGDI-UHFFFAOYSA-N -1 3 164.164 0.862 10 30 ACEEHM CCN1CCC[C@H](C#CC(=O)[O-])C1 258034435 573464727 /nfs/dbraw/zinc/46/47/27/573464727.db2.gz CEMWMRISENALTC-SECBINFHSA-N -1 3 181.235 0.806 10 30 ACEEHM CCN1CCC[C@@H](C#CC(=O)[O-])C1 258034437 573465343 /nfs/dbraw/zinc/46/53/43/573465343.db2.gz CEMWMRISENALTC-VIFPVBQESA-N -1 3 181.235 0.806 10 30 ACEEHM C=C(C)[C@@H](C)OC([O-])=NC(N)=O 238404548 573465748 /nfs/dbraw/zinc/46/57/48/573465748.db2.gz VCVOIORZPNQNMD-RXMQYKEDSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C(C)[C@@H](C)OC(=O)N=C(N)[O-] 238404548 573465756 /nfs/dbraw/zinc/46/57/56/573465756.db2.gz VCVOIORZPNQNMD-RXMQYKEDSA-N -1 3 172.184 0.756 10 30 ACEEHM C=C(C)[C@@H](C)OC(=O)[N-]C(N)=O 238404548 573465760 /nfs/dbraw/zinc/46/57/60/573465760.db2.gz VCVOIORZPNQNMD-RXMQYKEDSA-N -1 3 172.184 0.756 10 30 ACEEHM C#CCONCc1nc(C)ccc1[O-] 308592426 573466651 /nfs/dbraw/zinc/46/66/51/573466651.db2.gz WGWOUBUZCZRSKL-UHFFFAOYSA-N -1 3 192.218 0.750 10 30 ACEEHM O=CCc1ncc2cc([O-])ccn12 258665095 573471721 /nfs/dbraw/zinc/47/17/21/573471721.db2.gz XPXLCFXHAMOILM-UHFFFAOYSA-N -1 3 176.175 0.781 10 30 ACEEHM C[C@H](C#N)c1cc(=O)[n-]cn1 107283656 573476183 /nfs/dbraw/zinc/47/61/83/573476183.db2.gz NINPMOCIUYPIQX-RXMQYKEDSA-N -1 3 149.153 0.809 10 30 ACEEHM C#CCO[N-]C(=O)/C=C\c1ccco1 308594252 573476765 /nfs/dbraw/zinc/47/67/65/573476765.db2.gz XNPXIIZYHDHJRC-WAYWQWQTSA-N -1 3 191.186 0.974 10 30 ACEEHM C[C@@H](CCC#N)[C@@H]1NC(=O)[N-]C1=O 238413963 573476822 /nfs/dbraw/zinc/47/68/22/573476822.db2.gz KJKDGAQVCZGZHO-WDSKDSINSA-N -1 3 181.195 0.134 10 30 ACEEHM C#CCO[N-]C(=O)/C=C/c1ccco1 308594251 573477140 /nfs/dbraw/zinc/47/71/40/573477140.db2.gz XNPXIIZYHDHJRC-AATRIKPKSA-N -1 3 191.186 0.974 10 30 ACEEHM C#Cc1ccc([C@](C)(N)C(=O)[O-])cc1 238413617 573477166 /nfs/dbraw/zinc/47/71/66/573477166.db2.gz PXYRKANCJYRNJR-NSHDSACASA-N -1 3 189.214 0.926 10 30 ACEEHM C[C@@H](CCC#N)[C@H]1NC(=O)[N-]C1=O 238414007 573478075 /nfs/dbraw/zinc/47/80/75/573478075.db2.gz KJKDGAQVCZGZHO-NTSWFWBYSA-N -1 3 181.195 0.134 10 30 ACEEHM N/C(=N/[O-])c1cccc2c1OCC2 107336839 573490037 /nfs/dbraw/zinc/49/00/37/573490037.db2.gz RWBVSALMGDROKY-UHFFFAOYSA-N -1 3 178.191 0.716 10 30 ACEEHM CC(C)C1CN(CC#CC(=O)[O-])C1 717457138 573497106 /nfs/dbraw/zinc/49/71/06/573497106.db2.gz OHRKBDQUPHWQMT-UHFFFAOYSA-N -1 3 181.235 0.662 10 30 ACEEHM N[C@H](c1ccccc1)c1cc(=O)o[n-]1 107320911 573503854 /nfs/dbraw/zinc/50/38/54/573503854.db2.gz KZFOFHTXIBYHSD-SNVBAGLBSA-N -1 3 190.202 0.989 10 30 ACEEHM N#CCc1nn[n-]c1-c1ncc[nH]1 259479237 573504175 /nfs/dbraw/zinc/50/41/75/573504175.db2.gz ABCMUMOFEKLWBJ-UHFFFAOYSA-N -1 3 174.167 0.261 10 30 ACEEHM N#CCc1[n-]nnc1-c1ncc[nH]1 259479237 573504180 /nfs/dbraw/zinc/50/41/80/573504180.db2.gz ABCMUMOFEKLWBJ-UHFFFAOYSA-N -1 3 174.167 0.261 10 30 ACEEHM N#CCc1n[n-]nc1-c1ncc[nH]1 259479237 573504183 /nfs/dbraw/zinc/50/41/83/573504183.db2.gz ABCMUMOFEKLWBJ-UHFFFAOYSA-N -1 3 174.167 0.261 10 30 ACEEHM CO[C@@H](C)c1nnc(CC#N)[n-]1 86591937 573507765 /nfs/dbraw/zinc/50/77/65/573507765.db2.gz BQQZTKYMQRUWAH-YFKPBYRVSA-N -1 3 166.184 0.578 10 30 ACEEHM CO[C@@H](C)c1nc(CC#N)n[n-]1 86591937 573507773 /nfs/dbraw/zinc/50/77/73/573507773.db2.gz BQQZTKYMQRUWAH-YFKPBYRVSA-N -1 3 166.184 0.578 10 30 ACEEHM CO[C@@H](C)c1n[n-]c(CC#N)n1 86591937 573507776 /nfs/dbraw/zinc/50/77/76/573507776.db2.gz BQQZTKYMQRUWAH-YFKPBYRVSA-N -1 3 166.184 0.578 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@H]2CC[C@@H]1C2 216075825 573511770 /nfs/dbraw/zinc/51/17/70/573511770.db2.gz AVRONOYBTDLBBI-RRKCRQDMSA-N -1 3 155.197 0.928 10 30 ACEEHM Cc1ncc([O-])c(CC=O)n1 107325418 573515771 /nfs/dbraw/zinc/51/57/71/573515771.db2.gz NTQWFTZONIPULD-UHFFFAOYSA-N -1 3 152.153 0.232 10 30 ACEEHM C#C[C@@H](CC)OC(=O)c1cn[n-]c1 308400707 573516004 /nfs/dbraw/zinc/51/60/04/573516004.db2.gz GZKUQOOEYYULFF-QMMMGPOBSA-N -1 3 178.191 0.978 10 30 ACEEHM C#C[C@H](CC)OC(=O)c1cn[n-]c1 308400706 573517304 /nfs/dbraw/zinc/51/73/04/573517304.db2.gz GZKUQOOEYYULFF-MRVPVSSYSA-N -1 3 178.191 0.978 10 30 ACEEHM Cn1[n-]c(=O)c(C2CC2)c1C#N 259484095 573517765 /nfs/dbraw/zinc/51/77/65/573517765.db2.gz RSFDPSYLRBQTEC-UHFFFAOYSA-N -1 3 163.180 0.875 10 30 ACEEHM N#CCc1[n-]c(=O)nc2c1COC2 259484818 573519965 /nfs/dbraw/zinc/51/99/65/573519965.db2.gz APSZOBPXDMEHJO-UHFFFAOYSA-N -1 3 177.163 0.278 10 30 ACEEHM N#Cc1ccc(C(=O)[O-])c(CN)c1F 306283252 573525096 /nfs/dbraw/zinc/52/50/96/573525096.db2.gz PCKKYTBEZREYNI-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM Cc1cc([O-])c([C@H](C)O)o1 238426369 573528446 /nfs/dbraw/zinc/52/84/46/573528446.db2.gz AEPALCUIRBAUQX-CAHLUQPWSA-N -1 3 142.154 0.239 10 30 ACEEHM N#Cc1cc(C2(O)CC2)c(O)cc1[O-] 258053607 573533226 /nfs/dbraw/zinc/53/32/26/573533226.db2.gz KTAADAOXUOAXGS-UHFFFAOYSA-N -1 3 191.186 0.951 10 30 ACEEHM N#Cc1cc(C2(O)CC2)c([O-])cc1O 258053607 573533227 /nfs/dbraw/zinc/53/32/27/573533227.db2.gz KTAADAOXUOAXGS-UHFFFAOYSA-N -1 3 191.186 0.951 10 30 ACEEHM COCC(=O)c1cc(C#N)[n-]n1 259495878 573535968 /nfs/dbraw/zinc/53/59/68/573535968.db2.gz PJKBIYPNMGNMRX-UHFFFAOYSA-N -1 3 165.152 0.110 10 30 ACEEHM COCC(=O)c1cc(C#N)n[n-]1 259495878 573535971 /nfs/dbraw/zinc/53/59/71/573535971.db2.gz PJKBIYPNMGNMRX-UHFFFAOYSA-N -1 3 165.152 0.110 10 30 ACEEHM N#Cc1coc([C@H](N)CC(=O)[O-])c1 306645283 573538354 /nfs/dbraw/zinc/53/83/54/573538354.db2.gz ANDCJSAPMNJASH-ZCFIWIBFSA-N -1 3 180.163 0.626 10 30 ACEEHM COc1cccc(C(CO)=N[O-])c1 393532920 573541261 /nfs/dbraw/zinc/54/12/61/573541261.db2.gz DFQOGLOQDHPLDZ-UHFFFAOYSA-N -1 3 181.191 0.866 10 30 ACEEHM NC(=N[O-])c1cc2c[nH]nc2cc1F 107358383 573547122 /nfs/dbraw/zinc/54/71/22/573547122.db2.gz KNCUALSQFFFZHS-UHFFFAOYSA-N -1 3 194.169 0.797 10 30 ACEEHM N#CCn1cccc([O-])c1=O 259504224 573547513 /nfs/dbraw/zinc/54/75/13/573547513.db2.gz BBQROEATAPIOSC-UHFFFAOYSA-N -1 3 150.137 0.077 10 30 ACEEHM C[C@H]1CC(C=O)C(=O)O1 238437120 573551294 /nfs/dbraw/zinc/55/12/94/573551294.db2.gz VNMGVXXTCDRYHZ-CRCLSJGQSA-N -1 3 128.127 0.137 10 30 ACEEHM C[C@H]1CC(=C[O-])C(=O)O1 238437120 573551299 /nfs/dbraw/zinc/55/12/99/573551299.db2.gz VNMGVXXTCDRYHZ-CRCLSJGQSA-N -1 3 128.127 0.137 10 30 ACEEHM Cc1cc([O-])c([C@@H](C)O)o1 238437381 573552816 /nfs/dbraw/zinc/55/28/16/573552816.db2.gz AEPALCUIRBAUQX-VDTYLAMSSA-N -1 3 142.154 0.239 10 30 ACEEHM O=C([O-])CCCCCNCC#CCO 717479432 573554438 /nfs/dbraw/zinc/55/44/38/573554438.db2.gz WHLLBJOVABZTSF-UHFFFAOYSA-N -1 3 199.250 0.217 10 30 ACEEHM CC(C)c1nnsc1C(=O)N[O-] 83577261 573557577 /nfs/dbraw/zinc/55/75/77/573557577.db2.gz LWKSICPJBYGOCP-UHFFFAOYSA-N -1 3 187.224 0.781 10 30 ACEEHM CC[C@](N)(S)[C@H](C)S(=O)(=O)[O-] 145103526 573561987 /nfs/dbraw/zinc/56/19/87/573561987.db2.gz GZWSHAISSRXERE-WHFBIAKZSA-N -1 3 199.297 0.258 10 30 ACEEHM C[C@@H]1CCOC(=O)C1=C[O-] 238432599 573564329 /nfs/dbraw/zinc/56/43/29/573564329.db2.gz LPWONDLVUGKDAH-PHDIDXHHSA-N -1 3 142.154 0.385 10 30 ACEEHM Cc1ncc([C@H](C)O)c(C=NO)c1[O-] 308624423 573566712 /nfs/dbraw/zinc/56/67/12/573566712.db2.gz JMTGRLJVWKPESD-LURJTMIESA-N -1 3 196.206 0.957 10 30 ACEEHM COc1ccc(/C=N\CCO)c([O-])c1 308624288 573566847 /nfs/dbraw/zinc/56/68/47/573566847.db2.gz IYZHUQHAPYOQTC-XFFZJAGNSA-N -1 3 195.218 0.812 10 30 ACEEHM Cc1ncc([C@H](C)O)c(/C=N/O)c1[O-] 238444243 573571811 /nfs/dbraw/zinc/57/18/11/573571811.db2.gz JMTGRLJVWKPESD-CZALDQMUSA-N -1 3 196.206 0.957 10 30 ACEEHM C/C(Cn1cccn1)=N/[O-] 145272406 573577826 /nfs/dbraw/zinc/57/78/26/573577826.db2.gz QVEWGFUEFZYYJL-VURMDHGXSA-N -1 3 139.158 0.733 10 30 ACEEHM O=C(CNCc1ccc(F)cc1)N[O-] 90741773 573579869 /nfs/dbraw/zinc/57/98/69/573579869.db2.gz WJCIJJMILIDIKR-UHFFFAOYSA-N -1 3 198.197 0.421 10 30 ACEEHM CC(C)(C#N)CCN1CC(=O)[N-]C1=O 83640464 573578727 /nfs/dbraw/zinc/57/87/27/573578727.db2.gz HLMKGGLZYKQLIE-UHFFFAOYSA-N -1 3 195.222 0.478 10 30 ACEEHM O=C(CNCc1ccccc1)N[O-] 90741776 573579588 /nfs/dbraw/zinc/57/95/88/573579588.db2.gz MHMSTPWWRMNOQQ-UHFFFAOYSA-N -1 3 180.207 0.282 10 30 ACEEHM Cc1ccccc1CNCC(=O)N[O-] 90741777 573580282 /nfs/dbraw/zinc/58/02/82/573580282.db2.gz QIDMNYBQWXDYAY-UHFFFAOYSA-N -1 3 194.234 0.590 10 30 ACEEHM C[C@@](N)(CO)c1cc([O-])ccc1C#N 238440481 573581373 /nfs/dbraw/zinc/58/13/73/573581373.db2.gz CEHQWSBLJUPAOF-SNVBAGLBSA-N -1 3 192.218 0.430 10 30 ACEEHM N#CC(C(=O)C1CCC1)=C([O-])CO 308402510 573581458 /nfs/dbraw/zinc/58/14/58/573581458.db2.gz JMGKTAJWEQPFAO-SSDOTTSWSA-N -1 3 181.191 0.057 10 30 ACEEHM N#CC(C(=O)CO)=C([O-])C1CCC1 308402510 573581464 /nfs/dbraw/zinc/58/14/64/573581464.db2.gz JMGKTAJWEQPFAO-SSDOTTSWSA-N -1 3 181.191 0.057 10 30 ACEEHM N#CC(C(=O)C1CCC1)=C([O-])CO 308402512 573582785 /nfs/dbraw/zinc/58/27/85/573582785.db2.gz JMGKTAJWEQPFAO-ZETCQYMHSA-N -1 3 181.191 0.057 10 30 ACEEHM N#CC(C(=O)CO)=C([O-])C1CCC1 308402512 573582787 /nfs/dbraw/zinc/58/27/87/573582787.db2.gz JMGKTAJWEQPFAO-ZETCQYMHSA-N -1 3 181.191 0.057 10 30 ACEEHM C=C[C@H](C)OC([O-])=NC(N)=O 238456126 573596308 /nfs/dbraw/zinc/59/63/08/573596308.db2.gz NNLVWRQWDDAZEG-BYPYZUCNSA-N -1 3 158.157 0.366 10 30 ACEEHM C=C[C@H](C)OC(=O)N=C(N)[O-] 238456126 573596312 /nfs/dbraw/zinc/59/63/12/573596312.db2.gz NNLVWRQWDDAZEG-BYPYZUCNSA-N -1 3 158.157 0.366 10 30 ACEEHM C=C[C@H](C)OC(=O)[N-]C(N)=O 238456126 573596317 /nfs/dbraw/zinc/59/63/17/573596317.db2.gz NNLVWRQWDDAZEG-BYPYZUCNSA-N -1 3 158.157 0.366 10 30 ACEEHM N#Cc1ccc(CO)c([O-])c1 166497674 573601677 /nfs/dbraw/zinc/60/16/77/573601677.db2.gz DTDQSVFCCDJXPM-UHFFFAOYSA-N -1 3 149.149 0.756 10 30 ACEEHM N#Cc1cc[nH]c1[C@H](N)CC(=O)[O-] 306162638 573600987 /nfs/dbraw/zinc/60/09/87/573600987.db2.gz HCPNCQPYHFYSOP-ZCFIWIBFSA-N -1 3 179.179 0.361 10 30 ACEEHM N#CCc1nnc([C@H]2CCCO2)[n-]1 83715440 573601361 /nfs/dbraw/zinc/60/13/61/573601361.db2.gz ISJGXMNLKFKNPK-ZCFIWIBFSA-N -1 3 178.195 0.722 10 30 ACEEHM N#CCc1n[n-]c([C@H]2CCCO2)n1 83715440 573601368 /nfs/dbraw/zinc/60/13/68/573601368.db2.gz ISJGXMNLKFKNPK-ZCFIWIBFSA-N -1 3 178.195 0.722 10 30 ACEEHM N#CCc1nc([C@H]2CCCO2)n[n-]1 83715440 573601372 /nfs/dbraw/zinc/60/13/72/573601372.db2.gz ISJGXMNLKFKNPK-ZCFIWIBFSA-N -1 3 178.195 0.722 10 30 ACEEHM C[C@H](CC#N)C[C@@H]1NC(=O)[N-]C1=O 238446449 573603217 /nfs/dbraw/zinc/60/32/17/573603217.db2.gz MXTNYHXXFHPONY-RITPCOANSA-N -1 3 181.195 0.134 10 30 ACEEHM N#Cc1noc2c(=O)[n-]cnc12 259527593 573605370 /nfs/dbraw/zinc/60/53/70/573605370.db2.gz YCOOFYXZQFWGJF-UHFFFAOYSA-N -1 3 162.108 0.195 10 30 ACEEHM N#CCc1nnc([C@@H]2CCCO2)[n-]1 83715442 573605846 /nfs/dbraw/zinc/60/58/46/573605846.db2.gz ISJGXMNLKFKNPK-LURJTMIESA-N -1 3 178.195 0.722 10 30 ACEEHM N#CCc1n[n-]c([C@@H]2CCCO2)n1 83715442 573605849 /nfs/dbraw/zinc/60/58/49/573605849.db2.gz ISJGXMNLKFKNPK-LURJTMIESA-N -1 3 178.195 0.722 10 30 ACEEHM N#CCc1nc([C@@H]2CCCO2)n[n-]1 83715442 573605854 /nfs/dbraw/zinc/60/58/54/573605854.db2.gz ISJGXMNLKFKNPK-LURJTMIESA-N -1 3 178.195 0.722 10 30 ACEEHM C[C@H](CC#N)C[C@H]1NC(=O)[N-]C1=O 238446463 573606359 /nfs/dbraw/zinc/60/63/59/573606359.db2.gz MXTNYHXXFHPONY-PHDIDXHHSA-N -1 3 181.195 0.134 10 30 ACEEHM COc1cc(C#N)cc(CCO)c1[O-] 258067523 573610582 /nfs/dbraw/zinc/61/05/82/573610582.db2.gz MAQDGLAFLMLMKA-UHFFFAOYSA-N -1 3 193.202 0.807 10 30 ACEEHM CN1CC[C@@H](C(=O)/C=C/C(=O)[O-])C1 259126161 573610924 /nfs/dbraw/zinc/61/09/24/573610924.db2.gz JCJIVORWVGERCI-TYWZFMJISA-N -1 3 183.207 0.148 10 30 ACEEHM N#Cc1ccncc1[C@H](N)CC(=O)[O-] 306439777 573612075 /nfs/dbraw/zinc/61/20/75/573612075.db2.gz OTMCMIGZHAIJEB-MRVPVSSYSA-N -1 3 191.190 0.428 10 30 ACEEHM COc1ccc(CO)cc1/C(N)=N/[O-] 83730259 573612582 /nfs/dbraw/zinc/61/25/82/573612582.db2.gz APNDCGNEUIORHB-UHFFFAOYSA-N -1 3 196.206 0.282 10 30 ACEEHM C[C@H]1C[C@@H](C)OC(=O)C1=C[O-] 238449748 573614943 /nfs/dbraw/zinc/61/49/43/573614943.db2.gz XWDQWTCDWFFYJL-RRKCRQDMSA-N -1 3 156.181 0.773 10 30 ACEEHM CN(C)CCc1[n-]c(=O)ncc1C#N 259531992 573623123 /nfs/dbraw/zinc/62/31/23/573623123.db2.gz BVCWAXUMXAGHRF-UHFFFAOYSA-N -1 3 192.222 0.158 10 30 ACEEHM C[C@@H]1CC(=C[O-])C(=O)O1 238450732 573618487 /nfs/dbraw/zinc/61/84/87/573618487.db2.gz VNMGVXXTCDRYHZ-RFZPGFLSSA-N -1 3 128.127 0.137 10 30 ACEEHM C[C@H](O)Cc1nc(C#N)c(C#N)[n-]1 238452453 573621011 /nfs/dbraw/zinc/62/10/11/573621011.db2.gz ALRIZZIQEOQSHS-YFKPBYRVSA-N -1 3 176.179 0.076 10 30 ACEEHM CC[C@@](C)(N)C(=O)[N-]C#N 86808455 573626748 /nfs/dbraw/zinc/62/67/48/573626748.db2.gz OJIPHCAXKIARNM-ZCFIWIBFSA-N -1 3 141.174 0.551 10 30 ACEEHM CCOC(=O)c1c(C#N)[n-]ccc1=O 306516083 573626893 /nfs/dbraw/zinc/62/68/93/573626893.db2.gz ASUGRPPNZZKHNK-UHFFFAOYSA-N -1 3 192.174 0.836 10 30 ACEEHM N#Cc1nccc(N)c1[O-] 260397817 573633247 /nfs/dbraw/zinc/63/32/47/573633247.db2.gz GPBOMKCVNFZXGO-UHFFFAOYSA-N -1 3 135.126 0.241 10 30 ACEEHM CN1C(=O)[C@@H]([S-])Oc2cccnc21 259537966 573633362 /nfs/dbraw/zinc/63/33/62/573633362.db2.gz QUAVNOYVZCVQBN-MRVPVSSYSA-N -1 3 196.231 0.693 10 30 ACEEHM COC(=O)c1c([O-])cc(C#N)cc1O 307109770 573641920 /nfs/dbraw/zinc/64/19/20/573641920.db2.gz KMMYJOYESLRFCS-UHFFFAOYSA-N -1 3 193.158 0.756 10 30 ACEEHM Cc1nc(-c2nc(C)c(C#N)[n-]2)no1 259540914 573644533 /nfs/dbraw/zinc/64/45/33/573644533.db2.gz VAKIBXHMONSKQR-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM Cc1nc(-c2nc(C#N)c(C)[n-]2)no1 259540914 573644539 /nfs/dbraw/zinc/64/45/39/573644539.db2.gz VAKIBXHMONSKQR-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM CC[C@H](OCC(F)F)/C(N)=N/[O-] 130656460 573644898 /nfs/dbraw/zinc/64/48/98/573644898.db2.gz MFVRBGHCNJXITC-BYPYZUCNSA-N -1 3 182.170 0.793 10 30 ACEEHM CC(=O)N([O-])Cc1cn2ccoc2n1 96865890 573645079 /nfs/dbraw/zinc/64/50/79/573645079.db2.gz NNBRGQODDANXQU-UHFFFAOYSA-N -1 3 195.178 0.665 10 30 ACEEHM Cc1[n-]c(=O)n(CCN(C)C)c1C#N 259540704 573645327 /nfs/dbraw/zinc/64/53/27/573645327.db2.gz CNIYZDRUIJUECY-UHFFFAOYSA-N -1 3 194.238 0.330 10 30 ACEEHM COc1cc(C#N)c(N)cc1[O-] 238463485 573645634 /nfs/dbraw/zinc/64/56/34/573645634.db2.gz CXJQBVCWHMGOCI-UHFFFAOYSA-N -1 3 164.164 0.855 10 30 ACEEHM CC[C@@H](OCC(F)F)/C(N)=N/[O-] 130656639 573646332 /nfs/dbraw/zinc/64/63/32/573646332.db2.gz MFVRBGHCNJXITC-SCSAIBSYSA-N -1 3 182.170 0.793 10 30 ACEEHM C[C@]1(N)C(=O)N([O-])c2ccccc21 238458135 573654239 /nfs/dbraw/zinc/65/42/39/573654239.db2.gz JUWBDUYQXLTCRC-SECBINFHSA-N -1 3 178.191 0.596 10 30 ACEEHM C[C@H](CCC#N)[C@@H]1NC(=O)[N-]C1=O 238471375 573660039 /nfs/dbraw/zinc/66/00/39/573660039.db2.gz KJKDGAQVCZGZHO-RITPCOANSA-N -1 3 181.195 0.134 10 30 ACEEHM O=C[C@H]1NCCc2ccc([O-])c(F)c21 75643425 573660713 /nfs/dbraw/zinc/66/07/13/573660713.db2.gz ODTCECDNWLGTDE-SSDOTTSWSA-N -1 3 195.193 0.917 10 30 ACEEHM N#Cc1ccnc([N-]c2ccncn2)n1 259617686 573661096 /nfs/dbraw/zinc/66/10/96/573661096.db2.gz FAUSHFULJKGRBU-UHFFFAOYSA-N -1 3 198.189 0.882 10 30 ACEEHM CC(=O)N([O-])Cc1ncccc1O 96891664 573661602 /nfs/dbraw/zinc/66/16/02/573661602.db2.gz HOTSLJWYTAMWCB-UHFFFAOYSA-N -1 3 182.179 0.525 10 30 ACEEHM O=C[C@@H]1NCCc2cc(F)c([O-])cc21 75643430 573662301 /nfs/dbraw/zinc/66/23/01/573662301.db2.gz BBHWZUZVQMGTJW-VIFPVBQESA-N -1 3 195.193 0.917 10 30 ACEEHM C[C@H]([NH3+])/C(CCC(=O)[O-])=N\[O-] 238468219 573674215 /nfs/dbraw/zinc/67/42/15/573674215.db2.gz CMURDJSMSHUYFJ-MOZAQFHVSA-N -1 3 160.173 0.029 10 30 ACEEHM N#Cc1cc([O-])cc2c1OCO2 258078308 573676463 /nfs/dbraw/zinc/67/64/63/573676463.db2.gz VFBPZKPOHQSOFR-UHFFFAOYSA-N -1 3 163.132 0.993 10 30 ACEEHM CN(C)CCc1cc(C#N)cc(=O)[n-]1 259548613 573680408 /nfs/dbraw/zinc/68/04/08/573680408.db2.gz DEEKKUGEAGPLSC-UHFFFAOYSA-N -1 3 191.234 0.763 10 30 ACEEHM N#CCC1(CN2CC(=O)[N-]C2=O)CC1 83855444 573683372 /nfs/dbraw/zinc/68/33/72/573683372.db2.gz OIGCMEFCPFCDTA-UHFFFAOYSA-N -1 3 193.206 0.232 10 30 ACEEHM Cc1cc([O-])c([C@@H](C)O)o1 238470539 573684996 /nfs/dbraw/zinc/68/49/96/573684996.db2.gz AEPALCUIRBAUQX-IYSWYEEDSA-N -1 3 142.154 0.239 10 30 ACEEHM O=C[C@H]1NCCc2c(F)cc([O-])cc21 75740972 573688945 /nfs/dbraw/zinc/68/89/45/573688945.db2.gz AMPWWWHITFBVCQ-SNVBAGLBSA-N -1 3 195.193 0.917 10 30 ACEEHM Cc1ccccc1NCC(=O)N[O-] 238478747 573688978 /nfs/dbraw/zinc/68/89/78/573688978.db2.gz QOEADHGUNJDXCN-UHFFFAOYSA-N -1 3 180.207 0.912 10 30 ACEEHM C[C@](CO)(C(=O)N[O-])c1ccccc1 238479532 573690106 /nfs/dbraw/zinc/69/01/06/573690106.db2.gz IOIYJTQRMDRIFH-SNVBAGLBSA-N -1 3 195.218 0.442 10 30 ACEEHM C[C@@H]([NH3+])c1cc(C#N)c([O-])cc1[O-] 258086390 573694095 /nfs/dbraw/zinc/69/40/95/573694095.db2.gz WFFDSYGZVQPNQK-RXMQYKEDSA-N -1 3 178.191 0.989 10 30 ACEEHM COC(C)(C)CC(=O)N[O-] 230938832 573700887 /nfs/dbraw/zinc/70/08/87/573700887.db2.gz ASDDVQFGBXWUKV-UHFFFAOYSA-N -1 3 147.174 0.307 10 30 ACEEHM CCCN([O-])C(=O)[C@H]1CSCN1 396483489 573708491 /nfs/dbraw/zinc/70/84/91/573708491.db2.gz HUJCIKIYRDFJMU-ZCFIWIBFSA-N -1 3 190.268 0.277 10 30 ACEEHM CCCN([O-])C(=O)[C@@H]1CSCN1 396483487 573709353 /nfs/dbraw/zinc/70/93/53/573709353.db2.gz HUJCIKIYRDFJMU-LURJTMIESA-N -1 3 190.268 0.277 10 30 ACEEHM COc1c([O-])cc(CO)cc1C#N 258096152 573713125 /nfs/dbraw/zinc/71/31/25/573713125.db2.gz XIQOMJNBKULPJS-UHFFFAOYSA-N -1 3 179.175 0.765 10 30 ACEEHM CN([O-])C(=O)[C@@H](N)CC(F)(F)F 396507347 573717419 /nfs/dbraw/zinc/71/74/19/573717419.db2.gz CDGJGIZDBGFPAE-VKHMYHEASA-N -1 3 186.133 0.114 10 30 ACEEHM C#CCC[N-]S(=O)(=O)C(F)F 69792031 573716910 /nfs/dbraw/zinc/71/69/10/573716910.db2.gz LZWSVAFUSVDADU-UHFFFAOYSA-N -1 3 183.179 0.152 10 30 ACEEHM C[C@H](C#CC1CC1)N([O-])C(N)=O 143041006 573722133 /nfs/dbraw/zinc/72/21/33/573722133.db2.gz BWSRZUCUIXYVIE-ZCFIWIBFSA-N -1 3 168.196 0.558 10 30 ACEEHM Cc1cc2c([n-]c1=O)C(=O)C=CC2=O 238495006 573722379 /nfs/dbraw/zinc/72/23/79/573722379.db2.gz GYCSAAXPULPHOR-UHFFFAOYSA-N -1 3 189.170 0.619 10 30 ACEEHM C[C@@H](C#CC1CCC1)N([O-])C(N)=O 143058050 573727407 /nfs/dbraw/zinc/72/74/07/573727407.db2.gz LVRGJSABKMYECU-ZETCQYMHSA-N -1 3 182.223 0.948 10 30 ACEEHM N#Cc1cc([C@@H](N)CO)cc(F)c1[O-] 258108676 573727460 /nfs/dbraw/zinc/72/74/60/573727460.db2.gz PKOFPRNEKNIVMP-QMMMGPOBSA-N -1 3 196.181 0.395 10 30 ACEEHM COCC(=O)[N-]c1oncc1C#N 306176705 573729786 /nfs/dbraw/zinc/72/97/86/573729786.db2.gz NHTDFAPDHLUNQB-UHFFFAOYSA-N -1 3 181.151 0.131 10 30 ACEEHM N#Cc1cnc(C=O)[n-]1 84252868 573733076 /nfs/dbraw/zinc/73/30/76/573733076.db2.gz FLYAPNCJLQHKKG-UHFFFAOYSA-N -1 3 121.099 0.094 10 30 ACEEHM N#Cc1c[n-]c(C=O)n1 84252868 573733081 /nfs/dbraw/zinc/73/30/81/573733081.db2.gz FLYAPNCJLQHKKG-UHFFFAOYSA-N -1 3 121.099 0.094 10 30 ACEEHM CC(=O)C([S-])(CCO)C(C)=O 238052934 573736982 /nfs/dbraw/zinc/73/69/82/573736982.db2.gz NZUYMKCGDVQGKK-UHFFFAOYSA-N -1 3 176.237 0.215 10 30 ACEEHM C=CCNc1nc[n-]c(=O)c1C=O 238075813 573746621 /nfs/dbraw/zinc/74/66/21/573746621.db2.gz HFIWKUIQJHOASU-UHFFFAOYSA-N -1 3 179.179 0.180 10 30 ACEEHM C=CCOC([O-])=NC(C)=O 238067035 573749334 /nfs/dbraw/zinc/74/93/34/573749334.db2.gz JKJRYBKWBOZJKX-UHFFFAOYSA-N -1 3 143.142 0.445 10 30 ACEEHM C=CCOC(=O)[N-]C(C)=O 238067035 573749340 /nfs/dbraw/zinc/74/93/40/573749340.db2.gz JKJRYBKWBOZJKX-UHFFFAOYSA-N -1 3 143.142 0.445 10 30 ACEEHM C=C(C)CNc1nc([O-])cs1 238089092 573761815 /nfs/dbraw/zinc/76/18/15/573761815.db2.gz VYLXAIBDLDCMJZ-UHFFFAOYSA-N -1 3 170.237 0.782 10 30 ACEEHM C[C@](N)(CO)c1cc([O-])ccc1C#N 238508083 573765270 /nfs/dbraw/zinc/76/52/70/573765270.db2.gz CEHQWSBLJUPAOF-JTQLQIEISA-N -1 3 192.218 0.430 10 30 ACEEHM Cc1nc(C)c(CO)c(/C=N/O)c1[O-] 238511667 573772355 /nfs/dbraw/zinc/77/23/55/573772355.db2.gz FMPWTAZXQPKKPF-XCVCLJGOSA-N -1 3 196.206 0.704 10 30 ACEEHM Cc1nc(C)c(CCC#N)c(=O)[n-]1 238511164 573771665 /nfs/dbraw/zinc/77/16/65/573771665.db2.gz NVIAGLXADPUVLM-UHFFFAOYSA-N -1 3 177.207 0.843 10 30 ACEEHM Cc1nc(C)c(C[C@@H]2CO2)c(=O)[n-]1 238510461 573775823 /nfs/dbraw/zinc/77/58/23/573775823.db2.gz LGWYIEBABZWHQI-SSDOTTSWSA-N -1 3 180.207 0.328 10 30 ACEEHM Cc1cc(/C=N\[O-])ncn1 100192777 573777344 /nfs/dbraw/zinc/77/73/44/573777344.db2.gz KZXCEYLTDGSIMU-OQFOIZHKSA-N -1 3 137.142 0.593 10 30 ACEEHM CC(C)(C)N/C(C#N)=N/[O-] 238113248 573788130 /nfs/dbraw/zinc/78/81/30/573788130.db2.gz AMCJHTOSXZFBSH-UHFFFAOYSA-N -1 3 141.174 0.686 10 30 ACEEHM O=C1C=C([O-])C[C@H](CO)C1 100287679 573788572 /nfs/dbraw/zinc/78/85/72/573788572.db2.gz ASGMVWAOYIUROV-RXMQYKEDSA-N -1 3 142.154 0.400 10 30 ACEEHM O=C1C=C([O-])C[C@@H](CO)C1 100287679 573788573 /nfs/dbraw/zinc/78/85/73/573788573.db2.gz ASGMVWAOYIUROV-RXMQYKEDSA-N -1 3 142.154 0.400 10 30 ACEEHM CN1CCC[C@H](C(=O)/C=C/C(=O)[O-])C1 259185530 573789912 /nfs/dbraw/zinc/78/99/12/573789912.db2.gz NMPQVCUNYGJSGV-ZJELKQJVSA-N -1 3 197.234 0.538 10 30 ACEEHM CN1CCC[C@@H](C(=O)/C=C/C(=O)[O-])C1 259185524 573790926 /nfs/dbraw/zinc/79/09/26/573790926.db2.gz NMPQVCUNYGJSGV-WTSVBCDHSA-N -1 3 197.234 0.538 10 30 ACEEHM Cc1cc([C@H](N)C(=O)[O-])ccc1C#N 72191082 573791391 /nfs/dbraw/zinc/79/13/91/573791391.db2.gz YWZZZKWCCZBXLM-VIFPVBQESA-N -1 3 190.202 0.951 10 30 ACEEHM CC(=O)[C@]1([S-])CCO[C@]1(C)O 238104997 573798856 /nfs/dbraw/zinc/79/88/56/573798856.db2.gz YFKCLWLEYUKXIR-NKWVEPMBSA-N -1 3 176.237 0.373 10 30 ACEEHM Cc1c(C#N)cccc1[C@@H](N)C(=O)[O-] 238521202 573796956 /nfs/dbraw/zinc/79/69/56/573796956.db2.gz VYJCOUQQDNGRQC-SECBINFHSA-N -1 3 190.202 0.951 10 30 ACEEHM CC(=O)[C@]1([S-])CCO[C@@]1(C)O 238104968 573797932 /nfs/dbraw/zinc/79/79/32/573797932.db2.gz YFKCLWLEYUKXIR-RNFRBKRXSA-N -1 3 176.237 0.373 10 30 ACEEHM C#CCN[C@@H](CC(C)C)C(=O)[O-] 43442810 573801955 /nfs/dbraw/zinc/80/19/55/573801955.db2.gz OROQLHCGFBHHRL-QMMMGPOBSA-N -1 3 169.224 0.709 10 30 ACEEHM C#CCN[C@H](CC(C)C)C(=O)[O-] 43442811 573805442 /nfs/dbraw/zinc/80/54/42/573805442.db2.gz OROQLHCGFBHHRL-MRVPVSSYSA-N -1 3 169.224 0.709 10 30 ACEEHM C=C(CC(=O)[O-])CN1CCN(C)CC1 258138766 573808682 /nfs/dbraw/zinc/80/86/82/573808682.db2.gz JPCOQEQYTOQOBM-UHFFFAOYSA-N -1 3 198.266 0.265 10 30 ACEEHM Cc1c(C#N)cccc1[C@H](N)C(=O)[O-] 238521902 573814987 /nfs/dbraw/zinc/81/49/87/573814987.db2.gz VYJCOUQQDNGRQC-VIFPVBQESA-N -1 3 190.202 0.951 10 30 ACEEHM C=Cc1n[n-]c2c1C(=O)C=CC2=O 238133362 573816211 /nfs/dbraw/zinc/81/62/11/573816211.db2.gz KDEDPTOUZJYKMN-UHFFFAOYSA-N -1 3 174.159 0.988 10 30 ACEEHM C=Cc1[n-]nc2c1C(=O)C=CC2=O 238133362 573816215 /nfs/dbraw/zinc/81/62/15/573816215.db2.gz KDEDPTOUZJYKMN-UHFFFAOYSA-N -1 3 174.159 0.988 10 30 ACEEHM N#Cc1cccc2c(=O)[nH][n-]c12 258431413 573826927 /nfs/dbraw/zinc/82/69/27/573826927.db2.gz CXVMXZVSQXCSKD-UHFFFAOYSA-N -1 3 159.148 0.728 10 30 ACEEHM C=CC(C)(C)c1c(N)nc(N)[n-]c1=O 238154789 573836276 /nfs/dbraw/zinc/83/62/76/573836276.db2.gz ZVIGGKJKXMWFED-UHFFFAOYSA-N -1 3 194.238 0.810 10 30 ACEEHM C=CCNc1ncc(C)c(=O)[n-]1 238532662 573836564 /nfs/dbraw/zinc/83/65/64/573836564.db2.gz NCDSMBRQORIRAV-UHFFFAOYSA-N -1 3 165.196 0.676 10 30 ACEEHM Cc1oc(C#N)cc(=O)c1[O-] 238535470 573839663 /nfs/dbraw/zinc/83/96/63/573839663.db2.gz IMFSBZGORFISQD-UHFFFAOYSA-N -1 3 151.121 0.526 10 30 ACEEHM C#CCO[N-]C(=O)[C@H](N)[C@H](C)CC 308451931 573848207 /nfs/dbraw/zinc/84/82/07/573848207.db2.gz DTWOICQNWKLZBM-HTQZYQBOSA-N -1 3 184.239 0.041 10 30 ACEEHM CC(C)(C#N)CNC[C@H]1C[C@@H]1C(=O)[O-] 715356912 573849719 /nfs/dbraw/zinc/84/97/19/573849719.db2.gz SDGOUPZQIVVKNJ-SFYZADRCSA-N -1 3 196.250 0.846 10 30 ACEEHM Cc1ccc(C(=N/[O-])/C(N)=N/O)cc1 238547535 573860210 /nfs/dbraw/zinc/86/02/10/573860210.db2.gz ZEIAKYKYBRLOAC-FLIBITNWSA-N -1 3 193.206 0.920 10 30 ACEEHM CC([O-])=C1C[C@@](C)(C#N)OC1=O 238169364 573860564 /nfs/dbraw/zinc/86/05/64/573860564.db2.gz LKFSUHBAOHFUED-XPUUQOCRSA-N -1 3 167.164 0.421 10 30 ACEEHM CC([O-])=C1C[C@](C)(C#N)OC1=O 238171612 573863398 /nfs/dbraw/zinc/86/33/98/573863398.db2.gz LKFSUHBAOHFUED-POYBYMJQSA-N -1 3 167.164 0.421 10 30 ACEEHM CC#CCNCc1[nH]ccc1C(=O)[O-] 308457522 573863696 /nfs/dbraw/zinc/86/36/96/573863696.db2.gz FHHQDHFHJCPWOW-UHFFFAOYSA-N -1 3 192.218 0.826 10 30 ACEEHM N#Cc1cnccc1[C@@H](N)CC(=O)[O-] 306732011 573868080 /nfs/dbraw/zinc/86/80/80/573868080.db2.gz RGRCWFFZDWEIIC-QMMMGPOBSA-N -1 3 191.190 0.428 10 30 ACEEHM Cc1nc2c(c(=O)[n-]1)C[C@H](C#N)C2 259575945 573877137 /nfs/dbraw/zinc/87/71/37/573877137.db2.gz DQXKQJIBWHUYFT-LURJTMIESA-N -1 3 175.191 0.729 10 30 ACEEHM Cc1nc2c(c(=O)[n-]1)C[C@@H](C#N)C2 259575949 573876700 /nfs/dbraw/zinc/87/67/00/573876700.db2.gz DQXKQJIBWHUYFT-ZCFIWIBFSA-N -1 3 175.191 0.729 10 30 ACEEHM NC1(C#CC2(C(=O)[O-])CC2)CC1 238553192 573883153 /nfs/dbraw/zinc/88/31/53/573883153.db2.gz JPIQHXNCTXYPNY-UHFFFAOYSA-N -1 3 165.192 0.346 10 30 ACEEHM C[C@H](N)c1ncc(C#N)c(=O)[n-]1 84427677 573891629 /nfs/dbraw/zinc/89/16/29/573891629.db2.gz HBUDFTWECSGLQM-BYPYZUCNSA-N -1 3 164.168 0.074 10 30 ACEEHM N#Cc1cnc(CNC2CC2)[n-]c1=O 84451889 573897547 /nfs/dbraw/zinc/89/75/47/573897547.db2.gz UXJMYPZHHDGOKO-UHFFFAOYSA-N -1 3 190.206 0.306 10 30 ACEEHM N#Cc1cc([C@H](N)CC(=O)[O-])co1 306768497 573899766 /nfs/dbraw/zinc/89/97/66/573899766.db2.gz ZDOBBKXXAVINCB-SSDOTTSWSA-N -1 3 180.163 0.626 10 30 ACEEHM CN([O-])C(=O)c1ccc(C#N)cn1 306775704 573905084 /nfs/dbraw/zinc/90/50/84/573905084.db2.gz MBCUZMANWMXCHI-UHFFFAOYSA-N -1 3 177.163 0.414 10 30 ACEEHM N[C@@H](C#Cc1ccccc1)C(=O)[O-] 257899379 573917528 /nfs/dbraw/zinc/91/75/28/573917528.db2.gz ORNYBFRLTPJWSP-VIFPVBQESA-N -1 3 175.187 0.450 10 30 ACEEHM N[C@H](C#Cc1ccccc1)C(=O)[O-] 257899377 573917631 /nfs/dbraw/zinc/91/76/31/573917631.db2.gz ORNYBFRLTPJWSP-SECBINFHSA-N -1 3 175.187 0.450 10 30 ACEEHM N/C(COCCC(F)(F)F)=N\[O-] 131662460 573917687 /nfs/dbraw/zinc/91/76/87/573917687.db2.gz UELIMEBJEKTKCY-UHFFFAOYSA-N -1 3 186.133 0.702 10 30 ACEEHM CC(=O)[C@@]1([S-])CCO[C@@]1(C)O 238185905 573919719 /nfs/dbraw/zinc/91/97/19/573919719.db2.gz YFKCLWLEYUKXIR-RQJHMYQMSA-N -1 3 176.237 0.373 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])C1(C)CCC1 686132221 573925137 /nfs/dbraw/zinc/92/51/37/573925137.db2.gz ZUSLZAYQTHFSBJ-MRVPVSSYSA-N -1 3 181.235 0.853 10 30 ACEEHM C=CC[C@H](Nc1nccn1C)C(=O)[O-] 127591726 573929390 /nfs/dbraw/zinc/92/93/90/573929390.db2.gz VXOJGFBRMVOYSU-ZETCQYMHSA-N -1 3 195.222 0.861 10 30 ACEEHM CCCNC(=O)CCCC(=O)N[O-] 308470915 573930929 /nfs/dbraw/zinc/93/09/29/573930929.db2.gz KLMOOBSCAOSDGU-UHFFFAOYSA-N -1 3 188.227 0.188 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 716437748 573930707 /nfs/dbraw/zinc/93/07/07/573930707.db2.gz HJVFNUCPRYBQRU-ZYUZMQFOSA-N -1 3 193.246 0.960 10 30 ACEEHM N#Cc1cc([O-])cc(C[NH3+])c1C(=O)[O-] 306192674 573930991 /nfs/dbraw/zinc/93/09/91/573930991.db2.gz CTDVHRRCJRFJSN-UHFFFAOYSA-N -1 3 192.174 0.421 10 30 ACEEHM COC/C(=N/[O-])C1CC1 87499127 573931747 /nfs/dbraw/zinc/93/17/47/573931747.db2.gz OBRWUVMSOYATAE-SREVYHEPSA-N -1 3 129.159 0.873 10 30 ACEEHM C#C[C@](C)(OC([O-])=NC(N)=O)C(C)C 238196813 573935803 /nfs/dbraw/zinc/93/58/03/573935803.db2.gz RGWBIWZJIHLLTG-VIFPVBQESA-N -1 3 198.222 0.839 10 30 ACEEHM C#C[C@](C)(OC(=O)N=C(N)[O-])C(C)C 238196813 573935809 /nfs/dbraw/zinc/93/58/09/573935809.db2.gz RGWBIWZJIHLLTG-VIFPVBQESA-N -1 3 198.222 0.839 10 30 ACEEHM C#C[C@](C)(OC(=O)[N-]C(N)=O)C(C)C 238196813 573935815 /nfs/dbraw/zinc/93/58/15/573935815.db2.gz RGWBIWZJIHLLTG-VIFPVBQESA-N -1 3 198.222 0.839 10 30 ACEEHM Cc1[n-]c(=O)cc(CN)c1C#N 306843779 573948518 /nfs/dbraw/zinc/94/85/18/573948518.db2.gz DGABUCJNOXYZDQ-UHFFFAOYSA-N -1 3 163.180 0.426 10 30 ACEEHM C#C[C@@](C)(OC([O-])=NC(N)=O)C(C)C 238205160 573948999 /nfs/dbraw/zinc/94/89/99/573948999.db2.gz RGWBIWZJIHLLTG-SECBINFHSA-N -1 3 198.222 0.839 10 30 ACEEHM C#C[C@@](C)(OC(=O)N=C(N)[O-])C(C)C 238205160 573949006 /nfs/dbraw/zinc/94/90/06/573949006.db2.gz RGWBIWZJIHLLTG-SECBINFHSA-N -1 3 198.222 0.839 10 30 ACEEHM C#C[C@@](C)(OC(=O)[N-]C(N)=O)C(C)C 238205160 573949011 /nfs/dbraw/zinc/94/90/11/573949011.db2.gz RGWBIWZJIHLLTG-SECBINFHSA-N -1 3 198.222 0.839 10 30 ACEEHM C/C(=N\[O-])[C@@H](O)C(C)C 238210352 573956917 /nfs/dbraw/zinc/95/69/17/573956917.db2.gz FTJSHFXSBAFJQZ-YXXZKMSWSA-N -1 3 131.175 0.853 10 30 ACEEHM C=CCN1CC(CC(=O)[O-])C1 81744102 573958226 /nfs/dbraw/zinc/95/82/26/573958226.db2.gz OCTGVVFNCXSFFB-UHFFFAOYSA-N -1 3 155.197 0.579 10 30 ACEEHM CC=CC(=O)c1cnn[n-]1 87598443 573966627 /nfs/dbraw/zinc/96/66/27/573966627.db2.gz DYCKESGNVQOGHM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM CC=CC(=O)c1c[n-]nn1 87598443 573966631 /nfs/dbraw/zinc/96/66/31/573966631.db2.gz DYCKESGNVQOGHM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM CC=CC(=O)c1cn[n-]n1 87598443 573966636 /nfs/dbraw/zinc/96/66/36/573966636.db2.gz DYCKESGNVQOGHM-UHFFFAOYSA-N -1 3 137.142 0.564 10 30 ACEEHM N#CCc1n[n-]c(-c2cscn2)n1 87596533 573968862 /nfs/dbraw/zinc/96/88/62/573968862.db2.gz JYMJAEWKRFGRHB-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM N#CCc1nnc(-c2cscn2)[n-]1 87596533 573968867 /nfs/dbraw/zinc/96/88/67/573968867.db2.gz JYMJAEWKRFGRHB-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM N#CCc1nc(-c2cscn2)n[n-]1 87596533 573968872 /nfs/dbraw/zinc/96/88/72/573968872.db2.gz JYMJAEWKRFGRHB-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM C=CC(=O)c1cnn[n-]1 87598739 573969052 /nfs/dbraw/zinc/96/90/52/573969052.db2.gz FHOIVKVRWCOMTB-UHFFFAOYSA-N -1 3 123.115 0.173 10 30 ACEEHM C=CC(=O)c1c[n-]nn1 87598739 573969057 /nfs/dbraw/zinc/96/90/57/573969057.db2.gz FHOIVKVRWCOMTB-UHFFFAOYSA-N -1 3 123.115 0.173 10 30 ACEEHM C=CC(=O)c1cn[n-]n1 87598739 573969062 /nfs/dbraw/zinc/96/90/62/573969062.db2.gz FHOIVKVRWCOMTB-UHFFFAOYSA-N -1 3 123.115 0.173 10 30 ACEEHM COc1cc([O-])c(C#N)cc1CCO 258194396 573978958 /nfs/dbraw/zinc/97/89/58/573978958.db2.gz XSUYCTFXPXWAGY-UHFFFAOYSA-N -1 3 193.202 0.807 10 30 ACEEHM O=C1C[C@H]2CCC[C@@H]2N1[O-] 17902332 573980454 /nfs/dbraw/zinc/98/04/54/573980454.db2.gz FAWUHNAXMNWASP-RITPCOANSA-N -1 3 141.170 0.777 10 30 ACEEHM O=C1C[C@@H]2CCC[C@@H]2N1[O-] 17902334 573981259 /nfs/dbraw/zinc/98/12/59/573981259.db2.gz FAWUHNAXMNWASP-WDSKDSINSA-N -1 3 141.170 0.777 10 30 ACEEHM CC1=CC(=O)C=C([O-])[C@@]1(C)O 238225786 573983185 /nfs/dbraw/zinc/98/31/85/573983185.db2.gz KHUAYTGLIPIVPA-QMMMGPOBSA-N -1 3 154.165 0.708 10 30 ACEEHM CC1=CC([O-])=CC(=O)[C@@]1(C)O 238225786 573983189 /nfs/dbraw/zinc/98/31/89/573983189.db2.gz KHUAYTGLIPIVPA-QMMMGPOBSA-N -1 3 154.165 0.708 10 30 ACEEHM N#CC[C@@H](N)c1cc(CO)ccc1[O-] 104452659 573982623 /nfs/dbraw/zinc/98/26/23/573982623.db2.gz OBMUZDKEGAWNDL-SECBINFHSA-N -1 3 192.218 0.798 10 30 ACEEHM CC1=CC(=O)C=C([O-])[C@]1(C)O 238225800 573982773 /nfs/dbraw/zinc/98/27/73/573982773.db2.gz KHUAYTGLIPIVPA-MRVPVSSYSA-N -1 3 154.165 0.708 10 30 ACEEHM CC1=CC([O-])=CC(=O)[C@]1(C)O 238225800 573982779 /nfs/dbraw/zinc/98/27/79/573982779.db2.gz KHUAYTGLIPIVPA-MRVPVSSYSA-N -1 3 154.165 0.708 10 30 ACEEHM N#CC[C@@H](N)c1c[nH]c(=O)c([O-])c1 104451417 573982957 /nfs/dbraw/zinc/98/29/57/573982957.db2.gz TXNNSRYJLYDMAU-ZCFIWIBFSA-N -1 3 179.179 0.406 10 30 ACEEHM CC(=O)CC(=O)OC[S-] 82170220 573987852 /nfs/dbraw/zinc/98/78/52/573987852.db2.gz JWSKCFTXCZXRJY-UHFFFAOYSA-N -1 3 148.183 0.396 10 30 ACEEHM N#Cc1nc2n(c1[O-])CCCC2 259590947 573996060 /nfs/dbraw/zinc/99/60/60/573996060.db2.gz BYYQQBLYSKSXMD-UHFFFAOYSA-N -1 3 163.180 0.797 10 30 ACEEHM CC1(C)CC(=C[O-])C(=O)O1 238237087 573998990 /nfs/dbraw/zinc/99/89/90/573998990.db2.gz RBNYRJMDLLYFEW-YFKPBYRVSA-N -1 3 142.154 0.527 10 30 ACEEHM N#CCc1cc([C@H](N)C(=O)[O-])cs1 104480476 573999176 /nfs/dbraw/zinc/99/91/76/573999176.db2.gz OOAVJNAXJJWWQV-ZETCQYMHSA-N -1 3 196.231 0.899 10 30 ACEEHM N#Cc1ccnc(C(=O)N[O-])c1 306476803 573999235 /nfs/dbraw/zinc/99/92/35/573999235.db2.gz KANWAVXSIZJVBH-UHFFFAOYSA-N -1 3 163.136 0.072 10 30 ACEEHM CC[C@](C)(C#N)NC(=O)c1c[n-]nn1 82303851 574004656 /nfs/dbraw/zinc/00/46/56/574004656.db2.gz XDFQFVAPAFWKEB-MRVPVSSYSA-N -1 3 193.210 0.227 10 30 ACEEHM CC[C@](C)(C#N)NC(=O)c1cnn[n-]1 82303851 574004662 /nfs/dbraw/zinc/00/46/62/574004662.db2.gz XDFQFVAPAFWKEB-MRVPVSSYSA-N -1 3 193.210 0.227 10 30 ACEEHM CC[C@](C)(C#N)NC(=O)c1cn[n-]n1 82303851 574004665 /nfs/dbraw/zinc/00/46/65/574004665.db2.gz XDFQFVAPAFWKEB-MRVPVSSYSA-N -1 3 193.210 0.227 10 30 ACEEHM CC1(C)CC(=C[O-])C(=O)O1 238247144 574009058 /nfs/dbraw/zinc/00/90/58/574009058.db2.gz RBNYRJMDLLYFEW-RXMQYKEDSA-N -1 3 142.154 0.527 10 30 ACEEHM C#CCNC(=O)c1cc(O)ccc1[O-] 224784456 574013581 /nfs/dbraw/zinc/01/35/81/574013581.db2.gz JXJWBYSWHBKIFU-UHFFFAOYSA-N -1 3 191.186 0.461 10 30 ACEEHM N#Cc1cc(CN)cc(F)c1C(=O)[O-] 306477369 574014016 /nfs/dbraw/zinc/01/40/16/574014016.db2.gz GULGEWYIHAGWSY-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM O=C([O-])CO/N=C1/CCN2CCC[C@@H]12 123398052 574015278 /nfs/dbraw/zinc/01/52/78/574015278.db2.gz IDZRHUPZUWZMNN-LRUQUBRESA-N -1 3 198.222 0.312 10 30 ACEEHM C[C@H](N[C@@H]1CCC[C@@H]1C#N)C(=O)[O-] 85231309 574019421 /nfs/dbraw/zinc/01/94/21/574019421.db2.gz ZDNFTIBGKHTSGZ-XLPZGREQSA-N -1 3 182.223 0.741 10 30 ACEEHM N#CC[C@@H](N)c1ncccc1[O-] 104517024 574024851 /nfs/dbraw/zinc/02/48/51/574024851.db2.gz DSUPZCPVJACGDZ-ZCFIWIBFSA-N -1 3 163.180 0.701 10 30 ACEEHM N#CC[C@@H](N)c1cncc([O-])c1 104521281 574026251 /nfs/dbraw/zinc/02/62/51/574026251.db2.gz APQUIHMHERCBHO-MRVPVSSYSA-N -1 3 163.180 0.701 10 30 ACEEHM C=CC[C@@H](C(=O)[O-])N1CC=CC1 128104274 574027005 /nfs/dbraw/zinc/02/70/05/574027005.db2.gz RFHJFBUUUAISAA-QMMMGPOBSA-N -1 3 167.208 0.888 10 30 ACEEHM CC(C)(C#N)CN1CC[C@H](C(=O)[O-])C1 405139665 574030215 /nfs/dbraw/zinc/03/02/15/574030215.db2.gz RKMKMUZBLRHDNQ-QMMMGPOBSA-N -1 3 196.250 0.943 10 30 ACEEHM O=C(COC1CCC1)N[O-] 716978668 574038159 /nfs/dbraw/zinc/03/81/59/574038159.db2.gz WTVFGEUIAZUIJH-UHFFFAOYSA-N -1 3 145.158 0.061 10 30 ACEEHM C=CCN1CCC[C@](O)(CC(=O)[O-])C1 259295013 574040155 /nfs/dbraw/zinc/04/01/55/574040155.db2.gz UTFRHRDSKYNZPO-JTQLQIEISA-N -1 3 199.250 0.474 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@H]1C(F)(F)F 671997368 486760321 /nfs/dbraw/zinc/76/03/21/486760321.db2.gz SUDOBFJAXAGLOM-PWNYCUMCSA-N -1 3 169.102 0.690 10 30 ACEEHM CCOc1cccc(CC(=O)N[O-])n1 671996818 486760881 /nfs/dbraw/zinc/76/08/81/486760881.db2.gz VBWWDHPAUCSVEF-UHFFFAOYSA-N -1 3 196.206 0.528 10 30 ACEEHM Cc1nc(C(=O)N[O-])c2n1CCCC2 671997030 486760900 /nfs/dbraw/zinc/76/09/00/486760900.db2.gz XXWUMHDDDNHEHD-UHFFFAOYSA-N -1 3 195.222 0.647 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1CCSCC1 300935791 487147181 /nfs/dbraw/zinc/14/71/81/487147181.db2.gz CMAJMBMOHLSVDT-SSDOTTSWSA-N -1 3 187.264 0.674 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N1CCSCC1 300935792 487147502 /nfs/dbraw/zinc/14/75/02/487147502.db2.gz CMAJMBMOHLSVDT-ZETCQYMHSA-N -1 3 187.264 0.674 10 30 ACEEHM C=C[C@H](C(=O)[O-])N(C)C[C@@H]1CCCO1 301013111 487148218 /nfs/dbraw/zinc/14/82/18/487148218.db2.gz GYFVWMZWUHVIMX-DTWKUNHWSA-N -1 3 199.250 0.736 10 30 ACEEHM C=C[C@@H](C(=O)[O-])N(C)C[C@@H]1CCCO1 301013112 487148337 /nfs/dbraw/zinc/14/83/37/487148337.db2.gz GYFVWMZWUHVIMX-IUCAKERBSA-N -1 3 199.250 0.736 10 30 ACEEHM NCC#Cc1csc(C(=O)[O-])c1 585145163 487297825 /nfs/dbraw/zinc/29/78/25/487297825.db2.gz ZVRSNYZGKAFNSQ-UHFFFAOYSA-N -1 3 181.216 0.757 10 30 ACEEHM NCC#Cc1cc(C(=O)[O-])ccn1 585145150 487297862 /nfs/dbraw/zinc/29/78/62/487297862.db2.gz ZOCLWQZQCUIECZ-UHFFFAOYSA-N -1 3 176.175 0.090 10 30 ACEEHM C=C[C@H](C)O[N-]C(=O)C[C@@H](O)CC 846554178 582476920 /nfs/dbraw/zinc/47/69/20/582476920.db2.gz IEHFMYJQPWUZGP-YUMQZZPRSA-N -1 3 187.239 0.770 10 30 ACEEHM C=C[C@@H](C)O[N-]C(=O)C[C@@H](O)CC 846554177 582477199 /nfs/dbraw/zinc/47/71/99/582477199.db2.gz IEHFMYJQPWUZGP-SFYZADRCSA-N -1 3 187.239 0.770 10 30 ACEEHM C=C[C@H](C)O[N-]C(=O)C[C@H](O)CC 846554175 582477214 /nfs/dbraw/zinc/47/72/14/582477214.db2.gz IEHFMYJQPWUZGP-JGVFFNPUSA-N -1 3 187.239 0.770 10 30 ACEEHM C=C[C@@H](C)O[N-]C(=O)C[C@H](O)CC 846554174 582477228 /nfs/dbraw/zinc/47/72/28/582477228.db2.gz IEHFMYJQPWUZGP-HTQZYQBOSA-N -1 3 187.239 0.770 10 30 ACEEHM O=C(N[O-])[C@]12C[C@H]1COC21CCC1 892164873 582480855 /nfs/dbraw/zinc/48/08/55/582480855.db2.gz LACPYSCLMYYBCV-RCOVLWMOSA-N -1 3 183.207 0.451 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CC[C@@H](OC)C1 855606782 582502954 /nfs/dbraw/zinc/50/29/54/582502954.db2.gz PGBUIBHRBVQDEN-RKDXNWHRSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CC[C@@H](OC)C1 855606780 582502992 /nfs/dbraw/zinc/50/29/92/582502992.db2.gz PGBUIBHRBVQDEN-DTWKUNHWSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CC[C@H](OC)C1 855606781 582503020 /nfs/dbraw/zinc/50/30/20/582503020.db2.gz PGBUIBHRBVQDEN-IUCAKERBSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)C1=CCCC1 855606411 582503308 /nfs/dbraw/zinc/50/33/08/582503308.db2.gz HOSRJETTXJBKAT-UHFFFAOYSA-N -1 3 165.192 0.778 10 30 ACEEHM O=C(N[O-])c1ncnc2sccc12 901367422 582584952 /nfs/dbraw/zinc/58/49/52/582584952.db2.gz DTGZPAXNNJOKAN-UHFFFAOYSA-N -1 3 195.203 0.810 10 30 ACEEHM C[C@]1(C(=O)N[O-])CC1(F)F 901367428 582585031 /nfs/dbraw/zinc/58/50/31/582585031.db2.gz FHFMNMLDAMOAHN-SCSAIBSYSA-N -1 3 151.112 0.537 10 30 ACEEHM C[C@@]1(C(=O)N[O-])CC1(F)F 901367427 582585340 /nfs/dbraw/zinc/58/53/40/582585340.db2.gz FHFMNMLDAMOAHN-BYPYZUCNSA-N -1 3 151.112 0.537 10 30 ACEEHM COc1ccc(C(=O)N[O-])o1 901367463 582585388 /nfs/dbraw/zinc/58/53/88/582585388.db2.gz HCCBJIRWZXLNCB-UHFFFAOYSA-N -1 3 157.125 0.407 10 30 ACEEHM CSc1cccnc1C(=O)N[O-] 901368025 582585409 /nfs/dbraw/zinc/58/54/09/582585409.db2.gz PMICXKXDTQVDOT-UHFFFAOYSA-N -1 3 184.220 0.923 10 30 ACEEHM COCC(C)(C)CC(=O)N[O-] 904157934 582631578 /nfs/dbraw/zinc/63/15/78/582631578.db2.gz LYYSFASCQXWRET-UHFFFAOYSA-N -1 3 161.201 0.555 10 30 ACEEHM O=C(N[O-])[C@@H]1CCO[C@H]1C1CC1 904158614 582631603 /nfs/dbraw/zinc/63/16/03/582631603.db2.gz ZVBFRVUWXYBLNC-RQJHMYQMSA-N -1 3 171.196 0.307 10 30 ACEEHM O=C(N[O-])[C@@H]1CCc2cccc(O)c21 904158285 582631697 /nfs/dbraw/zinc/63/16/97/582631697.db2.gz SQHWSAGWEOOTGD-SSDOTTSWSA-N -1 3 193.202 0.927 10 30 ACEEHM CO[C@@H]1CCCC[C@H]1C(=O)N[O-] 904157953 582631699 /nfs/dbraw/zinc/63/16/99/582631699.db2.gz MPRCBKIUBVWZCC-RNFRBKRXSA-N -1 3 173.212 0.697 10 30 ACEEHM CO[C@H]1CCCC[C@@H]1C(=O)N[O-] 904157950 582631776 /nfs/dbraw/zinc/63/17/76/582631776.db2.gz MPRCBKIUBVWZCC-BQBZGAKWSA-N -1 3 173.212 0.697 10 30 ACEEHM CO[C@@H]1CCCC[C@@H]1C(=O)N[O-] 904157952 582631807 /nfs/dbraw/zinc/63/18/07/582631807.db2.gz MPRCBKIUBVWZCC-NKWVEPMBSA-N -1 3 173.212 0.697 10 30 ACEEHM CO[C@H]1CCCC[C@H]1C(=O)N[O-] 904157954 582631849 /nfs/dbraw/zinc/63/18/49/582631849.db2.gz MPRCBKIUBVWZCC-RQJHMYQMSA-N -1 3 173.212 0.697 10 30 ACEEHM CCC[C@@H](OC)C(=O)N[O-] 904157518 582631876 /nfs/dbraw/zinc/63/18/76/582631876.db2.gz BIGRLGKGCWDSBL-RXMQYKEDSA-N -1 3 147.174 0.307 10 30 ACEEHM COC(=O)[C@@H]1CC[C@H](C(=O)N[O-])C1 904158012 582631897 /nfs/dbraw/zinc/63/18/97/582631897.db2.gz NWWPLUZKVAQPDN-NTSWFWBYSA-N -1 3 187.195 0.081 10 30 ACEEHM O=C(CSC1CC1)N[O-] 904157566 582631929 /nfs/dbraw/zinc/63/19/29/582631929.db2.gz DFCYDZSCAAQRIH-UHFFFAOYSA-N -1 3 147.199 0.387 10 30 ACEEHM CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N[O-] 904157793 582631992 /nfs/dbraw/zinc/63/19/92/582631992.db2.gz KDKIPMVUOSSRRH-NTSWFWBYSA-N -1 3 187.195 0.081 10 30 ACEEHM CCn1nc(C(=O)N[O-])cc1C1CC1 904157717 582632199 /nfs/dbraw/zinc/63/21/99/582632199.db2.gz GLPIGXNSWLGSLB-UHFFFAOYSA-N -1 3 195.222 0.899 10 30 ACEEHM O=C(N[O-])[C@H]1CCc2cccc(O)c21 904158286 582632222 /nfs/dbraw/zinc/63/22/22/582632222.db2.gz SQHWSAGWEOOTGD-ZETCQYMHSA-N -1 3 193.202 0.927 10 30 ACEEHM CCC[C@H](OC)C(=O)N[O-] 904157519 582632247 /nfs/dbraw/zinc/63/22/47/582632247.db2.gz BIGRLGKGCWDSBL-YFKPBYRVSA-N -1 3 147.174 0.307 10 30 ACEEHM CCCCN([O-])C(=O)[C@@H]1[C@H]2COC[C@H]21 904214809 582633649 /nfs/dbraw/zinc/63/36/49/582633649.db2.gz NTAXJSAVNVLPAP-BRPSZJMVSA-N -1 3 199.250 0.897 10 30 ACEEHM CCCCN([O-])C(=O)CC(=O)NC 904212893 582633691 /nfs/dbraw/zinc/63/36/91/582633691.db2.gz XDUKIHCDODQHAU-UHFFFAOYSA-N -1 3 188.227 0.140 10 30 ACEEHM C#CC(=O)[N-]c1nnc2ccccn12 753962185 582777528 /nfs/dbraw/zinc/77/75/28/582777528.db2.gz BRPCGHQTTJYVID-UHFFFAOYSA-N -1 3 186.174 0.301 10 30 ACEEHM CCC[C@@H](C)C=NN1CC(=O)[N-]C1=O 755609843 582787491 /nfs/dbraw/zinc/78/74/91/582787491.db2.gz FRQCJAYXZDECOG-SSDOTTSWSA-N -1 3 197.238 0.960 10 30 ACEEHM CCC[C@H](C)C=NN1CC(=O)[N-]C1=O 755609845 582788431 /nfs/dbraw/zinc/78/84/31/582788431.db2.gz FRQCJAYXZDECOG-ZETCQYMHSA-N -1 3 197.238 0.960 10 30 ACEEHM COCCON=Cc1ccc([O-])cn1 755757495 582788678 /nfs/dbraw/zinc/78/86/78/582788678.db2.gz HMMUBEXXYRMYIL-UHFFFAOYSA-N -1 3 196.206 0.784 10 30 ACEEHM C[C@H](CO)NN=Cc1ccc([O-])cn1 755759717 582789072 /nfs/dbraw/zinc/78/90/72/582789072.db2.gz YKWIYMJAQGJGLU-SSDOTTSWSA-N -1 3 195.222 0.092 10 30 ACEEHM C[C@@H](CO)NN=Cc1ccc([O-])cn1 755759719 582789432 /nfs/dbraw/zinc/78/94/32/582789432.db2.gz YKWIYMJAQGJGLU-ZETCQYMHSA-N -1 3 195.222 0.092 10 30 ACEEHM CC1(C=NN2CC(=O)[N-]C2=O)CCC1 766002265 582826985 /nfs/dbraw/zinc/82/69/85/582826985.db2.gz MBLZIHVSUJIDBB-UHFFFAOYSA-N -1 3 195.222 0.714 10 30 ACEEHM C[C@@H](/N=C/c1ccccc1[O-])C(N)=O 769728126 582840767 /nfs/dbraw/zinc/84/07/67/582840767.db2.gz YQVTYAXEPMTDSQ-LFKKQGMHSA-N -1 3 192.218 0.685 10 30 ACEEHM C[C@@H](/N=C\c1ccccc1[O-])C(N)=O 769728211 582840881 /nfs/dbraw/zinc/84/08/81/582840881.db2.gz YQVTYAXEPMTDSQ-WCLCAVJRSA-N -1 3 192.218 0.685 10 30 ACEEHM C[C@@H]1OCCC1=NN=c1cc[n-]n1C 774414713 582858248 /nfs/dbraw/zinc/85/82/48/582858248.db2.gz QXEQYAYAMGJOSF-ZETCQYMHSA-N -1 3 194.238 0.419 10 30 ACEEHM CCC(COC)=NN=c1cc[n-]n1C 774412865 582858272 /nfs/dbraw/zinc/85/82/72/582858272.db2.gz HPAZITCIFIDHGQ-UHFFFAOYSA-N -1 3 196.254 0.666 10 30 ACEEHM COC[C@H](C)C=NN=c1cc[n-]n1C 774408289 582858357 /nfs/dbraw/zinc/85/83/57/582858357.db2.gz BARGPRPVMOGWQG-MRVPVSSYSA-N -1 3 196.254 0.522 10 30 ACEEHM Cn1[n-]ccc1=NN=C1CCCOC1 774410680 582858399 /nfs/dbraw/zinc/85/83/99/582858399.db2.gz NRPMQJFCONPYFW-UHFFFAOYSA-N -1 3 194.238 0.420 10 30 ACEEHM CCOCC(C)=NN=c1cc[n-]n1C 774408842 582858522 /nfs/dbraw/zinc/85/85/22/582858522.db2.gz FDQGKGZIRSANCR-UHFFFAOYSA-N -1 3 196.254 0.666 10 30 ACEEHM COC[C@@H](C)C=NN=c1cc[n-]n1C 774408313 582858583 /nfs/dbraw/zinc/85/85/83/582858583.db2.gz BARGPRPVMOGWQG-QMMMGPOBSA-N -1 3 196.254 0.522 10 30 ACEEHM CO[C@@H](C)C(C)=NN=c1cc[n-]n1C 774414869 582858600 /nfs/dbraw/zinc/85/86/00/582858600.db2.gz XIBQMEJRFRXTCL-QMMMGPOBSA-N -1 3 196.254 0.665 10 30 ACEEHM C[C@H]1OCCC1=NN=c1cc[n-]n1C 774414711 582858638 /nfs/dbraw/zinc/85/86/38/582858638.db2.gz QXEQYAYAMGJOSF-SSDOTTSWSA-N -1 3 194.238 0.419 10 30 ACEEHM CO[C@H](C)C(C)=NN=c1cc[n-]n1C 774414868 582858696 /nfs/dbraw/zinc/85/86/96/582858696.db2.gz XIBQMEJRFRXTCL-MRVPVSSYSA-N -1 3 196.254 0.665 10 30 ACEEHM O=C(Cn1ncc2ccccc21)N[O-] 782169119 582882647 /nfs/dbraw/zinc/88/26/47/582882647.db2.gz DXPRQLHJSYLJQH-UHFFFAOYSA-N -1 3 191.190 0.542 10 30 ACEEHM C#CC(=O)Nc1ccc(OC)cc1[O-] 785426517 582893601 /nfs/dbraw/zinc/89/36/01/582893601.db2.gz FDWVDHOINBIIBR-UHFFFAOYSA-N -1 3 191.186 0.973 10 30 ACEEHM O=C(NO)c1c[n-]nc1-c1ccoc1 790520660 582909698 /nfs/dbraw/zinc/90/96/98/582909698.db2.gz CWSRJRSQOIMOJU-UHFFFAOYSA-N -1 3 193.162 0.789 10 30 ACEEHM O=C(NO)c1cn[n-]c1-c1ccoc1 790520660 582909700 /nfs/dbraw/zinc/90/97/00/582909700.db2.gz CWSRJRSQOIMOJU-UHFFFAOYSA-N -1 3 193.162 0.789 10 30 ACEEHM CC#CC(=O)NCc1ncccc1[O-] 801296090 582936179 /nfs/dbraw/zinc/93/61/79/582936179.db2.gz BRQZWSPMSWRTKZ-UHFFFAOYSA-N -1 3 190.202 0.427 10 30 ACEEHM C=C[C@@H](C)O[N-]C(=O)[C@@H]1[C@H]2COC[C@H]21 855026752 583245101 /nfs/dbraw/zinc/24/51/01/583245101.db2.gz 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582971136 /nfs/dbraw/zinc/97/11/36/582971136.db2.gz CZXIYARGDMLIBL-UHFFFAOYSA-N -1 3 196.250 0.152 10 30 ACEEHM C#CCO[N-]C(=O)CCOCC1CC1 812783552 582971155 /nfs/dbraw/zinc/97/11/55/582971155.db2.gz USEBJQZUZXSCQM-UHFFFAOYSA-N -1 3 197.234 0.484 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CCO[C@@H](C)C1 812781885 582971265 /nfs/dbraw/zinc/97/12/65/582971265.db2.gz HFYIHYKTFMRJQC-IUCAKERBSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CCO[C@@H](C)C1 812781884 582971281 /nfs/dbraw/zinc/97/12/81/582971281.db2.gz HFYIHYKTFMRJQC-DTWKUNHWSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1CCO[C@H](C)C1 812781886 582971411 /nfs/dbraw/zinc/97/14/11/582971411.db2.gz HFYIHYKTFMRJQC-RKDXNWHRSA-N -1 3 197.234 0.483 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1CCO[C@H](C)C1 812781879 582971421 /nfs/dbraw/zinc/97/14/21/582971421.db2.gz HFYIHYKTFMRJQC-BDAKNGLRSA-N -1 3 197.234 0.483 10 30 ACEEHM Cc1ccc([O-])c(C=NNCCO)n1 814944248 582981602 /nfs/dbraw/zinc/98/16/02/582981602.db2.gz XVDWNJCXSWONPY-UHFFFAOYSA-N 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583242340 /nfs/dbraw/zinc/24/23/40/583242340.db2.gz QHTUCXFZOLRZIR-JIGDXULJSA-N -1 3 183.207 0.113 10 30 ACEEHM C=CCO[N-]C(=O)[C@@H](C)CC#N 854852466 583242758 /nfs/dbraw/zinc/24/27/58/583242758.db2.gz OKZKLWXZNUQJBU-ZETCQYMHSA-N -1 3 168.196 0.770 10 30 ACEEHM C=C[C@H](C)O[N-]C(=O)[C@@H]1[C@H]2COC[C@H]21 855026753 583244519 /nfs/dbraw/zinc/24/45/19/583244519.db2.gz OIODILZMYKNGEX-RBXMUDONSA-N -1 3 197.234 0.501 10 30 ACEEHM C=C(C)CO[N-]C(=O)[C@@H]1[C@H]2COC[C@H]21 855026897 583245018 /nfs/dbraw/zinc/24/50/18/583245018.db2.gz SCGYMISOJANZQL-BRPSZJMVSA-N -1 3 197.234 0.503 10 30 ACEEHM C=CCCO[N-]C(=O)[C@@H]1[C@H]2COC[C@H]21 856028703 583254147 /nfs/dbraw/zinc/25/41/47/583254147.db2.gz ZSVLBSHOFFRKFV-BRPSZJMVSA-N -1 3 197.234 0.503 10 30 ACEEHM O=C(N[O-])C1CC2(C1)CC2(F)F 856847876 583258572 /nfs/dbraw/zinc/25/85/72/583258572.db2.gz XQKCUIAFNSGIBV-UHFFFAOYSA-N -1 3 177.150 0.927 10 30 ACEEHM C[C@@H](CC(=O)N[O-])[C@@H]1CCCO1 856847879 583258712 /nfs/dbraw/zinc/25/87/12/583258712.db2.gz 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C[C@@H](CC(=O)N[O-])[C@H]1CCCO1 856847880 583259166 /nfs/dbraw/zinc/25/91/66/583259166.db2.gz XTMSVUXUJBBCDO-NKWVEPMBSA-N -1 3 173.212 0.697 10 30 ACEEHM CC1(C)CC[C@H]1C(=O)N[O-] 856846806 583259175 /nfs/dbraw/zinc/25/91/75/583259175.db2.gz FUVLJEHTRFZSKV-YFKPBYRVSA-N -1 3 143.186 0.928 10 30 ACEEHM CCOC1(C(=O)N[O-])CCC1 856847308 583259443 /nfs/dbraw/zinc/25/94/43/583259443.db2.gz MKHPYORFEXPLQG-UHFFFAOYSA-N -1 3 159.185 0.451 10 30 ACEEHM C[C@H](Cc1ccco1)C(=O)N[O-] 856846972 583259553 /nfs/dbraw/zinc/25/95/53/583259553.db2.gz HOXQKSGISMNYDQ-ZCFIWIBFSA-N -1 3 169.180 0.964 10 30 ACEEHM CO[C@H](C(=O)N[O-])C1CCCC1 856847898 583259742 /nfs/dbraw/zinc/25/97/42/583259742.db2.gz YCRBWASTPSFAGX-ZETCQYMHSA-N -1 3 173.212 0.697 10 30 ACEEHM C#CCO[N-]C(=O)C12CC(C1)C2 862183713 583296979 /nfs/dbraw/zinc/29/69/79/583296979.db2.gz JHCDHXNRUBQJIU-UHFFFAOYSA-N -1 3 165.192 0.468 10 30 ACEEHM O=C1CN(N=C[C@H]2CC23CC3)C(=O)[N-]1 863076236 583302908 /nfs/dbraw/zinc/30/29/08/583302908.db2.gz LWCFCVGESVBWMA-ZCFIWIBFSA-N -1 3 193.206 0.324 10 30 ACEEHM O=C1CN(N=C[C@@H]2CC23CC3)C(=O)[N-]1 863076235 583302974 /nfs/dbraw/zinc/30/29/74/583302974.db2.gz LWCFCVGESVBWMA-LURJTMIESA-N -1 3 193.206 0.324 10 30 ACEEHM C#CCO[N-]C(=O)CN(C)C1CCC1 863918344 583312793 /nfs/dbraw/zinc/31/27/93/583312793.db2.gz DZVSJJIDBYUGBL-UHFFFAOYSA-N -1 3 196.250 0.152 10 30 ACEEHM C[C@@]1(Br)C[C@H]1C(=O)N[O-] 863856774 583312877 /nfs/dbraw/zinc/31/28/77/583312877.db2.gz NLEGUGTXVYLATR-WVZVXSGGSA-N -1 3 194.028 0.665 10 30 ACEEHM CCc1n[n-]c(Cl)c1C(=O)NO 863856803 583312915 /nfs/dbraw/zinc/31/29/15/583312915.db2.gz OWIYTFIKAMAPBS-UHFFFAOYSA-N -1 3 189.602 0.745 10 30 ACEEHM CCc1[n-]nc(Cl)c1C(=O)NO 863856803 583312916 /nfs/dbraw/zinc/31/29/16/583312916.db2.gz OWIYTFIKAMAPBS-UHFFFAOYSA-N -1 3 189.602 0.745 10 30 ACEEHM CCO[C@H](C(=O)N[O-])C(C)C 863857012 583313074 /nfs/dbraw/zinc/31/30/74/583313074.db2.gz XPHNZGRIJUZFCL-LURJTMIESA-N -1 3 161.201 0.553 10 30 ACEEHM C[C@@]1(Br)C[C@@H]1C(=O)N[O-] 863856771 583313174 /nfs/dbraw/zinc/31/31/74/583313174.db2.gz NLEGUGTXVYLATR-NQXXGFSBSA-N -1 3 194.028 0.665 10 30 ACEEHM CCO[C@@H](C(=O)N[O-])C(C)C 863857013 583313240 /nfs/dbraw/zinc/31/32/40/583313240.db2.gz XPHNZGRIJUZFCL-ZCFIWIBFSA-N -1 3 161.201 0.553 10 30 ACEEHM C[C@]1(Br)C[C@H]1C(=O)N[O-] 863856772 583313244 /nfs/dbraw/zinc/31/32/44/583313244.db2.gz NLEGUGTXVYLATR-UCORVYFPSA-N -1 3 194.028 0.665 10 30 ACEEHM C[C@]1(Br)C[C@@H]1C(=O)N[O-] 863856773 583313279 /nfs/dbraw/zinc/31/32/79/583313279.db2.gz NLEGUGTXVYLATR-WUJLRWPWSA-N -1 3 194.028 0.665 10 30 ACEEHM COC(=O)c1oc(C(=O)N[O-])cc1C 863856861 583313320 /nfs/dbraw/zinc/31/33/20/583313320.db2.gz QYWIYZZNMFOBHO-UHFFFAOYSA-N -1 3 199.162 0.494 10 30 ACEEHM C=C1CC(C)(C(=O)[N-]OCCO)C1 867496088 583333564 /nfs/dbraw/zinc/33/35/64/583333564.db2.gz ZDQCRKQKDZMPLM-UHFFFAOYSA-N -1 3 185.223 0.383 10 30 ACEEHM C=CCO[N-]C(=O)CC1CSC1 868763196 583339018 /nfs/dbraw/zinc/33/90/18/583339018.db2.gz DUYGWVBXUOIWSS-UHFFFAOYSA-N -1 3 187.264 0.973 10 30 ACEEHM CC(=O)[N-]OCc1ccc(C#N)o1 871729148 583354312 /nfs/dbraw/zinc/35/43/12/583354312.db2.gz CQDSXBZOJYYKGP-UHFFFAOYSA-N -1 3 180.163 0.719 10 30 ACEEHM CC#CCn1c([O-])c(C)oc1=O 871780983 583355738 /nfs/dbraw/zinc/35/57/38/583355738.db2.gz VTSIFGTYEFJBOR-LURJTMIESA-N -1 3 167.164 0.377 10 30 ACEEHM COCC#CCn1c([O-])c(C)oc1=O 871780130 583355977 /nfs/dbraw/zinc/35/59/77/583355977.db2.gz LDTMDVDWTCNEAE-SSDOTTSWSA-N -1 3 197.190 0.004 10 30 ACEEHM COCC#CCn1c([O-])c(C)oc1=O 871780131 583356058 /nfs/dbraw/zinc/35/60/58/583356058.db2.gz LDTMDVDWTCNEAE-ZETCQYMHSA-N -1 3 197.190 0.004 10 30 ACEEHM CC#CCn1c([O-])c(C)oc1=O 871780984 583356370 /nfs/dbraw/zinc/35/63/70/583356370.db2.gz VTSIFGTYEFJBOR-ZCFIWIBFSA-N -1 3 167.164 0.377 10 30 ACEEHM Cc1[n-]n([C@@H](C)CC#N)c(=O)c1F 871948827 583357874 /nfs/dbraw/zinc/35/78/74/583357874.db2.gz DIXPSGCENXDTCS-CAHLUQPWSA-N -1 3 183.186 0.845 10 30 ACEEHM Cc1[n-]n([C@H](C)CC#N)c(=O)c1F 871948830 583357893 /nfs/dbraw/zinc/35/78/93/583357893.db2.gz DIXPSGCENXDTCS-VDTYLAMSSA-N -1 3 183.186 0.845 10 30 ACEEHM Cc1[n-]n([C@H](C)CC#N)c(=O)c1F 871948829 583357920 /nfs/dbraw/zinc/35/79/20/583357920.db2.gz DIXPSGCENXDTCS-IYSWYEEDSA-N -1 3 183.186 0.845 10 30 ACEEHM Cc1[n-]n([C@@H](C)CC#N)c(=O)c1F 871948828 583358314 /nfs/dbraw/zinc/35/83/14/583358314.db2.gz DIXPSGCENXDTCS-FSPLSTOPSA-N -1 3 183.186 0.845 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@H]1C1CCOCC1 878095367 583405586 /nfs/dbraw/zinc/40/55/86/583405586.db2.gz VUGUUGJJPYFYMI-JGVFFNPUSA-N -1 3 185.223 0.555 10 30 ACEEHM C=C1CC(C)(C(=O)N[O-])C1 878096636 583405394 /nfs/dbraw/zinc/40/53/94/583405394.db2.gz WPDYFWNUJMWXLG-UHFFFAOYSA-N -1 3 141.170 0.848 10 30 ACEEHM C=CCON=C([O-])Nc1cn(C)nn1 881212604 583442095 /nfs/dbraw/zinc/44/20/95/583442095.db2.gz MDAITIOQGJKLNA-UHFFFAOYSA-N -1 3 197.198 0.054 10 30 ACEEHM C=CCO[N-]C(=O)Nc1cn(C)nn1 881212604 583442097 /nfs/dbraw/zinc/44/20/97/583442097.db2.gz MDAITIOQGJKLNA-UHFFFAOYSA-N -1 3 197.198 0.054 10 30 ACEEHM C=C(C)CCn1c([O-])coc1=O 882275912 583451288 /nfs/dbraw/zinc/45/12/88/583451288.db2.gz FSLUNIINWNPFCP-UHFFFAOYSA-N -1 3 169.180 0.931 10 30 ACEEHM C=CC[C@H](C)OC(=O)c1cnn[n-]1 884507542 583478638 /nfs/dbraw/zinc/47/86/38/583478638.db2.gz GMYZMRPAJFUUIG-LURJTMIESA-N -1 3 181.195 0.926 10 30 ACEEHM C=CC[C@H](C)OC(=O)c1c[n-]nn1 884507542 583478643 /nfs/dbraw/zinc/47/86/43/583478643.db2.gz GMYZMRPAJFUUIG-LURJTMIESA-N -1 3 181.195 0.926 10 30 ACEEHM C=CC[C@@H](C)OC(=O)c1cnn[n-]1 884507543 583478847 /nfs/dbraw/zinc/47/88/47/583478847.db2.gz GMYZMRPAJFUUIG-ZCFIWIBFSA-N -1 3 181.195 0.926 10 30 ACEEHM C=CC[C@@H](C)OC(=O)c1c[n-]nn1 884507543 583478849 /nfs/dbraw/zinc/47/88/49/583478849.db2.gz GMYZMRPAJFUUIG-ZCFIWIBFSA-N -1 3 181.195 0.926 10 30 ACEEHM C#CC(=O)[N-]OCC(F)(F)F 135334634 583483234 /nfs/dbraw/zinc/48/32/34/583483234.db2.gz DDFPTIBUFYWNMJ-UHFFFAOYSA-N -1 3 167.086 0.230 10 30 ACEEHM C#CC(=O)[N-]OC1CCCC1 135335115 583483480 /nfs/dbraw/zinc/48/34/80/583483480.db2.gz BKTUEZLAEJCUNH-UHFFFAOYSA-N -1 3 153.181 0.610 10 30 ACEEHM O=C(CCc1ccccn1)N[O-] 135994802 583487373 /nfs/dbraw/zinc/48/73/73/583487373.db2.gz WVOPCULJMHCMFI-UHFFFAOYSA-N -1 3 166.180 0.520 10 30 ACEEHM C#CCCCCC(=O)[N-]OC 222832731 583508987 /nfs/dbraw/zinc/50/89/87/583508987.db2.gz CGEBIWUORAVCDU-UHFFFAOYSA-N -1 3 155.197 0.858 10 30 ACEEHM O=C(N[O-])c1ccc([N+](=O)[O-])cn1 140917714 583509036 /nfs/dbraw/zinc/50/90/36/583509036.db2.gz RGTILLYPJCCWNC-UHFFFAOYSA-N -1 3 183.123 0.109 10 30 ACEEHM C=CCCC(=O)Nc1nnc(OC)[n-]1 126816585 490039351 /nfs/dbraw/zinc/03/93/51/490039351.db2.gz GEFPIKXUIKBUJS-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM C=CCCC(=O)Nc1n[n-]c(OC)n1 126816585 490039354 /nfs/dbraw/zinc/03/93/54/490039354.db2.gz GEFPIKXUIKBUJS-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM C=CCCC(=O)Nc1nc(OC)n[n-]1 126816585 490039356 /nfs/dbraw/zinc/03/93/56/490039356.db2.gz GEFPIKXUIKBUJS-UHFFFAOYSA-N -1 3 196.210 0.718 10 30 ACEEHM CCc1ccc(C(=O)N[O-])o1 85500968 491027633 /nfs/dbraw/zinc/02/76/33/491027633.db2.gz GWKGABDCCSHHJJ-UHFFFAOYSA-N -1 3 155.153 0.961 10 30 ACEEHM O=C(CN1Cc2ccccc2C1)N[O-] 226271611 491042519 /nfs/dbraw/zinc/04/25/19/491042519.db2.gz CFFKWAUJZXODPW-UHFFFAOYSA-N -1 3 192.218 0.508 10 30 ACEEHM CC[C@@]1(C)C[C@@H]1C(=O)N[O-] 306203611 491046616 /nfs/dbraw/zinc/04/66/16/491046616.db2.gz CUGQOAMUMSXRBS-VDTYLAMSSA-N -1 3 143.186 0.928 10 30 ACEEHM CC[C@]1(C)C[C@@H]1C(=O)N[O-] 306203610 491046636 /nfs/dbraw/zinc/04/66/36/491046636.db2.gz CUGQOAMUMSXRBS-IYSWYEEDSA-N -1 3 143.186 0.928 10 30 ACEEHM CC[C@@]1(C)C[C@H]1C(=O)N[O-] 306203609 491046660 /nfs/dbraw/zinc/04/66/60/491046660.db2.gz CUGQOAMUMSXRBS-FSPLSTOPSA-N -1 3 143.186 0.928 10 30 ACEEHM CC[C@]1(C)C[C@H]1C(=O)N[O-] 306203608 491046710 /nfs/dbraw/zinc/04/67/10/491046710.db2.gz CUGQOAMUMSXRBS-CAHLUQPWSA-N -1 3 143.186 0.928 10 30 ACEEHM Cc1noc(Cl)c1CC(=O)N[O-] 306426139 491050917 /nfs/dbraw/zinc/05/09/17/491050917.db2.gz KATXVNOGNBPWNG-UHFFFAOYSA-N -1 3 190.586 0.684 10 30 ACEEHM C=CCSCC(=O)N[O-] 306478315 491051718 /nfs/dbraw/zinc/05/17/18/491051718.db2.gz CFRXOFDSEPWRQY-UHFFFAOYSA-N -1 3 147.199 0.411 10 30 ACEEHM C[C@H](C(=O)N[O-])n1cccc1 307204689 491059413 /nfs/dbraw/zinc/05/94/13/491059413.db2.gz GANUCNQZRKLRNP-ZCFIWIBFSA-N -1 3 154.169 0.555 10 30 ACEEHM C[C@@H](C(=O)N[O-])n1cccc1 307204687 491059511 /nfs/dbraw/zinc/05/95/11/491059511.db2.gz GANUCNQZRKLRNP-LURJTMIESA-N -1 3 154.169 0.555 10 30 ACEEHM O=C(N[O-])C1(C(F)(F)F)CC1 307703133 491068622 /nfs/dbraw/zinc/06/86/22/491068622.db2.gz QRFJCECKDDQTPV-UHFFFAOYSA-N -1 3 169.102 0.834 10 30 ACEEHM NCC#Cc1ccc(C(=O)[O-])cn1 585144907 491120104 /nfs/dbraw/zinc/12/01/04/491120104.db2.gz MVALTLMSEPZZGV-UHFFFAOYSA-N -1 3 176.175 0.090 10 30 ACEEHM C=CCO[N-]C(=O)C1CC(=O)C1 1636770711 1188748061 /nfs/dbraw/zinc/74/80/61/1188748061.db2.gz RZQZYOYPBGTJSR-UHFFFAOYSA-N -1 3 169.180 0.199 10 30 ACEEHM C=CCO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1636776903 1188748118 /nfs/dbraw/zinc/74/81/18/1188748118.db2.gz WLWZRPFFHWIRAD-RNFRBKRXSA-N -1 3 166.180 0.380 10 30 ACEEHM C=CCO[N-]C(=O)C(C)C 307404067 697743803 /nfs/dbraw/zinc/74/38/03/697743803.db2.gz DVOZBNUIPLFIAG-UHFFFAOYSA-N -1 3 143.186 0.876 10 30 ACEEHM C[C@H]1C[C@H]1C=NN=c1cc[n-]n1C 308269370 697762838 /nfs/dbraw/zinc/76/28/38/697762838.db2.gz RIVASDOUBDFVCG-YUMQZZPRSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@@H]1C[C@@H]1C=NN=c1cc[n-]n1C 308269367 697762914 /nfs/dbraw/zinc/76/29/14/697762914.db2.gz RIVASDOUBDFVCG-HTQZYQBOSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@H]1C[C@@H]1C=NN=c1cc[n-]n1C 308269368 697762946 /nfs/dbraw/zinc/76/29/46/697762946.db2.gz RIVASDOUBDFVCG-JGVFFNPUSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@@H]1C[C@H]1C=NN=c1cc[n-]n1C 308269369 697762965 /nfs/dbraw/zinc/76/29/65/697762965.db2.gz RIVASDOUBDFVCG-SFYZADRCSA-N -1 3 178.239 0.896 10 30 ACEEHM C=CCNN=Cc1ccc([O-])cn1 308404803 697770155 /nfs/dbraw/zinc/77/01/55/697770155.db2.gz KXYDUILSJPRCKH-UHFFFAOYSA-N -1 3 177.207 0.897 10 30 ACEEHM C#CCO[N-]C(=O)CCCC 379211443 697799553 /nfs/dbraw/zinc/79/95/53/697799553.db2.gz FCCGGTYBXVAIET-UHFFFAOYSA-N -1 3 155.197 0.858 10 30 ACEEHM C#CCON=Cc1ccc([O-])cn1 379363928 697844610 /nfs/dbraw/zinc/84/46/10/697844610.db2.gz LLDASRKUHALIJY-UHFFFAOYSA-N -1 3 176.175 0.771 10 30 ACEEHM C=CCn1ccc(C=N[O-])nc1=O 379369284 697847648 /nfs/dbraw/zinc/84/76/48/697847648.db2.gz DLFRXPMDWSRGRX-UHFFFAOYSA-N -1 3 179.179 0.237 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1C[C@@H]1C(F)F 382238759 697921135 /nfs/dbraw/zinc/92/11/35/697921135.db2.gz RDRAGUSURUXPPC-WDSKDSINSA-N -1 3 189.161 0.569 10 30 ACEEHM CCO[N-]C(=O)CCCC#N 388114714 697941870 /nfs/dbraw/zinc/94/18/70/697941870.db2.gz FTWASAGGEXBNMX-UHFFFAOYSA-N -1 3 156.185 0.748 10 30 ACEEHM [O-]c1ccc(C=NNC2CC2)nc1 388376778 697956120 /nfs/dbraw/zinc/95/61/20/697956120.db2.gz ZZMOXTCEOPSELQ-UHFFFAOYSA-N -1 3 177.207 0.873 10 30 ACEEHM O=C1CN(N=Cc2ccoc2)C(=O)[N-]1 727253993 698080286 /nfs/dbraw/zinc/08/02/86/698080286.db2.gz PKEFMUKWCQVLGX-UHFFFAOYSA-N -1 3 193.162 0.165 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1C[C@@]12CCOC2 812787176 698104576 /nfs/dbraw/zinc/10/45/76/698104576.db2.gz GHLIMMQSJZBKSP-WCBMZHEXSA-N -1 3 195.218 0.094 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H]1C[C@]12CCOC2 812787177 698104727 /nfs/dbraw/zinc/10/47/27/698104727.db2.gz GHLIMMQSJZBKSP-WPRPVWTQSA-N -1 3 195.218 0.094 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1C[C@@]12CCOC2 812787174 698104795 /nfs/dbraw/zinc/10/47/95/698104795.db2.gz GHLIMMQSJZBKSP-PSASIEDQSA-N -1 3 195.218 0.094 10 30 ACEEHM C#CCO[N-]C(=O)[C@H]1C[C@]12CCOC2 812787175 698104782 /nfs/dbraw/zinc/10/47/82/698104782.db2.gz GHLIMMQSJZBKSP-SCZZXKLOSA-N -1 3 195.218 0.094 10 30 ACEEHM [O-]/N=C1/CCCCn2cnnc21 238616776 325632899 /nfs/dbraw/zinc/63/28/99/325632899.db2.gz VTAUBIZCHCGWJP-POHAHGRESA-N -1 3 166.184 0.640 10 30 ACEEHM Cc1cccc2c1C[C@H](N)C(=O)N2[O-] 84668661 132177331 /nfs/dbraw/zinc/17/73/31/132177331.db2.gz ACYJVRITATYAGF-QMMMGPOBSA-N -1 3 192.218 0.601 10 30 ACEEHM N[C@H]1Cc2c(F)cccc2N([O-])C1=O 84653352 132177672 /nfs/dbraw/zinc/17/76/72/132177672.db2.gz PYFPGGZHLUSKPB-ZETCQYMHSA-N -1 3 196.181 0.431 10 30 ACEEHM N[C@H]1Cc2cccc(F)c2N([O-])C1=O 84653821 132177724 /nfs/dbraw/zinc/17/77/24/132177724.db2.gz ABTVLARWJVWOLQ-ZETCQYMHSA-N -1 3 196.181 0.431 10 30 ACEEHM O=C1COc2cc(F)ccc2N1[O-] 34469499 132188134 /nfs/dbraw/zinc/18/81/34/132188134.db2.gz FWPIFPLWIZLNIB-UHFFFAOYSA-N -1 3 183.138 0.940 10 30 ACEEHM C[C@H]1c2ccccc2N([O-])C(=O)[C@H]1N 39258409 132189923 /nfs/dbraw/zinc/18/99/23/132189923.db2.gz QZIAGSLINPHDGO-RCOVLWMOSA-N -1 3 192.218 0.853 10 30 ACEEHM C[C@@]1(N)Cc2ccccc2N([O-])C1=O 39258397 132190128 /nfs/dbraw/zinc/19/01/28/132190128.db2.gz GJRNHHASULSPSR-SNVBAGLBSA-N -1 3 192.218 0.682 10 30 ACEEHM C[C@]1(N)Cc2ccccc2N([O-])C1=O 39258396 132190319 /nfs/dbraw/zinc/19/03/19/132190319.db2.gz GJRNHHASULSPSR-JTQLQIEISA-N -1 3 192.218 0.682 10 30 ACEEHM C[C@H](O)CN([O-])C(=O)c1ccccc1 269030 342932445 /nfs/dbraw/zinc/93/24/45/342932445.db2.gz CSTGJFOBXXCSJB-QMMMGPOBSA-N -1 3 195.218 0.899 10 30 ACEEHM [O-]c1ccccc1C=Nn1cncn1 8555402 343018741 /nfs/dbraw/zinc/01/87/41/343018741.db2.gz IPGGERJNJCRBOK-UHFFFAOYSA-N -1 3 188.190 0.866 10 30 ACEEHM Cc1nc2c([n-]1)C(=O)C=CC2=O 26579981 343090431 /nfs/dbraw/zinc/09/04/31/343090431.db2.gz LIVPNDKLBYITTQ-UHFFFAOYSA-N -1 3 162.148 0.653 10 30 ACEEHM CN([O-])C(=O)c1cccnc1 39064817 343195806 /nfs/dbraw/zinc/19/58/06/343195806.db2.gz IJEHFJSFIGUANI-UHFFFAOYSA-N -1 3 152.153 0.543 10 30 ACEEHM CN/N=C/c1ccc(O)cc1[O-] 59167443 343342548 /nfs/dbraw/zinc/34/25/48/343342548.db2.gz BXIMMWDCPNKMDA-BJMVGYQFSA-N -1 3 166.180 0.651 10 30 ACEEHM C#CC(C)(C)NCC(=O)[O-] 69680982 343433397 /nfs/dbraw/zinc/43/33/97/343433397.db2.gz PABHLCUHQGIIMG-UHFFFAOYSA-N -1 3 141.170 0.072 10 30 ACEEHM C#CC(C)(C)N[C@@H](C)C(=O)[O-] 70119215 343474435 /nfs/dbraw/zinc/47/44/35/343474435.db2.gz KEBVKYLHVPBXEK-LURJTMIESA-N -1 3 155.197 0.461 10 30 ACEEHM C#CC(C)(C)N[C@H](C)C(=O)[O-] 70119216 343474544 /nfs/dbraw/zinc/47/45/44/343474544.db2.gz KEBVKYLHVPBXEK-ZCFIWIBFSA-N -1 3 155.197 0.461 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CC[C@@H](C)C1 70764104 343529285 /nfs/dbraw/zinc/52/92/85/343529285.db2.gz NDXAYGZKOWUBDP-SCZZXKLOSA-N -1 3 181.235 0.853 10 30 ACEEHM Cc1[nH]c(=S)[n-]c(=O)c1CC#N 72417204 343570361 /nfs/dbraw/zinc/57/03/61/343570361.db2.gz RWHZWDPMLDWTOR-UHFFFAOYSA-N -1 3 181.220 0.807 10 30 ACEEHM C#CC[C@@H](Nc1ccncc1)C(=O)[O-] 127567219 343814077 /nfs/dbraw/zinc/81/40/77/343814077.db2.gz XOQPFGKOSDSSJP-SECBINFHSA-N -1 3 190.202 0.970 10 30 ACEEHM C#CC(=O)[N-]C(=O)c1ccccc1 39136820 166011978 /nfs/dbraw/zinc/01/19/78/166011978.db2.gz FDCWYEOQVGYHGX-UHFFFAOYSA-N -1 3 173.171 0.576 10 30 ACEEHM C#CC(=O)[N-]C(=O)OC(C)(C)C 39094246 166012782 /nfs/dbraw/zinc/01/27/82/166012782.db2.gz SYAHWQIDMMWZIB-UHFFFAOYSA-N -1 3 169.180 0.671 10 30 ACEEHM C#CC(C)(C)OC([O-])=NC(=O)C=C 39094430 166012900 /nfs/dbraw/zinc/01/29/00/166012900.db2.gz YGWKYRQUJSUBOE-UHFFFAOYSA-N -1 3 181.191 0.837 10 30 ACEEHM C#CC(C)(C)OC(=O)[N-]C(=O)C=C 39094430 166012903 /nfs/dbraw/zinc/01/29/03/166012903.db2.gz YGWKYRQUJSUBOE-UHFFFAOYSA-N -1 3 181.191 0.837 10 30 ACEEHM C=C=CC([O-])=C1CCOC1=O 39059377 166014875 /nfs/dbraw/zinc/01/48/75/166014875.db2.gz OPDBXTGEPGENBF-ZCFIWIBFSA-N -1 3 152.149 0.142 10 30 ACEEHM C=C=CC([O-])=C1CCOC1=O 217425366 166015534 /nfs/dbraw/zinc/01/55/34/166015534.db2.gz OPDBXTGEPGENBF-LURJTMIESA-N -1 3 152.149 0.142 10 30 ACEEHM C#CCN(CC)C(C)(C)C(=O)[O-] 61176526 166018173 /nfs/dbraw/zinc/01/81/73/166018173.db2.gz LZTXFFLBWYTFLR-UHFFFAOYSA-N -1 3 169.224 0.805 10 30 ACEEHM C#CCNC1(C(=O)[O-])CCC1 52140546 166021531 /nfs/dbraw/zinc/02/15/31/166021531.db2.gz UIMYPYFFJLMZGD-UHFFFAOYSA-N -1 3 153.181 0.217 10 30 ACEEHM C#CCNC(=O)c1ccc([O-])cc1 19836533 166022273 /nfs/dbraw/zinc/02/22/73/166022273.db2.gz AANYPMLXADELAZ-UHFFFAOYSA-N -1 3 175.187 0.755 10 30 ACEEHM C#CC[N-]C(=S)OCC 34566735 166022372 /nfs/dbraw/zinc/02/23/72/166022372.db2.gz BXOXKASFQBAUOL-UHFFFAOYSA-N -1 3 143.211 0.531 10 30 ACEEHM C#CCNC1(C(=O)[O-])CCSCC1 41731398 166023233 /nfs/dbraw/zinc/02/32/33/166023233.db2.gz WUSSBISXRXLQSA-UHFFFAOYSA-N -1 3 199.275 0.560 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])C1CCOCC1 52179380 166024264 /nfs/dbraw/zinc/02/42/64/166024264.db2.gz NPHVQSSMQMUCBD-SECBINFHSA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@@H](C(=O)[O-])C1CCCC1 51963696 166024423 /nfs/dbraw/zinc/02/44/23/166024423.db2.gz FRCGZJVHINFRLZ-SECBINFHSA-N -1 3 181.235 0.853 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])C1CCOCC1 52179378 166026109 /nfs/dbraw/zinc/02/61/09/166026109.db2.gz NPHVQSSMQMUCBD-VIFPVBQESA-N -1 3 197.234 0.089 10 30 ACEEHM C#CCN[C@@](C)(CCOC)C(=O)[O-] 45020733 166026293 /nfs/dbraw/zinc/02/62/93/166026293.db2.gz CEYVURNLRDDZBZ-VIFPVBQESA-N -1 3 185.223 0.089 10 30 ACEEHM C#CCN[C@H](C(=O)[O-])C1CCCC1 51963694 166026392 /nfs/dbraw/zinc/02/63/92/166026392.db2.gz FRCGZJVHINFRLZ-VIFPVBQESA-N -1 3 181.235 0.853 10 30 ACEEHM C#CCN[C@@](C)(C(=O)[O-])C(C)C 52883940 166026847 /nfs/dbraw/zinc/02/68/47/166026847.db2.gz KODLHBMOLCGYHS-SECBINFHSA-N -1 3 169.224 0.709 10 30 ACEEHM C#CCN[C@](C)(C(=O)[O-])C(C)C 52883939 166026945 /nfs/dbraw/zinc/02/69/45/166026945.db2.gz KODLHBMOLCGYHS-VIFPVBQESA-N -1 3 169.224 0.709 10 30 ACEEHM C#CCN[C@](C)(CCOC)C(=O)[O-] 45020729 166027743 /nfs/dbraw/zinc/02/77/43/166027743.db2.gz CEYVURNLRDDZBZ-SECBINFHSA-N -1 3 185.223 0.089 10 30 ACEEHM C#CCS(=O)(=O)c1cccc([O-])c1 75491876 166030684 /nfs/dbraw/zinc/03/06/84/166030684.db2.gz WEVHNLZQVQWROK-UHFFFAOYSA-N -1 3 196.227 0.799 10 30 ACEEHM C#CCSc1[n-]c(=O)nnc1C 90400046 166031390 /nfs/dbraw/zinc/03/13/90/166031390.db2.gz MHKJCVDOYPDOFG-UHFFFAOYSA-N -1 3 181.220 0.199 10 30 ACEEHM C#CCc1cccc2c1C(=O)[N-]C2=O 95944480 166034296 /nfs/dbraw/zinc/03/42/96/166034296.db2.gz RGBONZYGHPARAC-UHFFFAOYSA-N -1 3 185.182 0.746 10 30 ACEEHM C#C[C@@](C)(CC)OC([O-])=NC(N)=O 1995432 166037523 /nfs/dbraw/zinc/03/75/23/166037523.db2.gz STYRAZKNETZDFP-QMMMGPOBSA-N -1 3 184.195 0.593 10 30 ACEEHM C#C[C@@](C)(CC)OC(=O)N=C(N)[O-] 1995432 166037525 /nfs/dbraw/zinc/03/75/25/166037525.db2.gz STYRAZKNETZDFP-QMMMGPOBSA-N -1 3 184.195 0.593 10 30 ACEEHM C#C[C@@](C)(CC)OC(=O)[N-]C(N)=O 1995432 166037527 /nfs/dbraw/zinc/03/75/27/166037527.db2.gz STYRAZKNETZDFP-QMMMGPOBSA-N -1 3 184.195 0.593 10 30 ACEEHM C#C[C@](C)(CC)OC([O-])=NC(N)=O 1995431 166040149 /nfs/dbraw/zinc/04/01/49/166040149.db2.gz STYRAZKNETZDFP-MRVPVSSYSA-N -1 3 184.195 0.593 10 30 ACEEHM C#C[C@](C)(CC)OC(=O)N=C(N)[O-] 1995431 166040151 /nfs/dbraw/zinc/04/01/51/166040151.db2.gz STYRAZKNETZDFP-MRVPVSSYSA-N -1 3 184.195 0.593 10 30 ACEEHM C#C[C@](C)(CC)OC(=O)[N-]C(N)=O 1995431 166040153 /nfs/dbraw/zinc/04/01/53/166040153.db2.gz STYRAZKNETZDFP-MRVPVSSYSA-N -1 3 184.195 0.593 10 30 ACEEHM C#Cc1cc(C(=O)OC)n[n-]1 39057569 166040243 /nfs/dbraw/zinc/04/02/43/166040243.db2.gz OBSBNUFUNPVUKM-UHFFFAOYSA-N -1 3 150.137 0.178 10 30 ACEEHM C#Cc1cc(C(=O)OC)[n-]n1 39057569 166040245 /nfs/dbraw/zinc/04/02/45/166040245.db2.gz OBSBNUFUNPVUKM-UHFFFAOYSA-N -1 3 150.137 0.178 10 30 ACEEHM C#Cc1c(CO)cnc(C)c1[O-] 104147709 166041939 /nfs/dbraw/zinc/04/19/39/166041939.db2.gz JNCTYICYMGUAAK-UHFFFAOYSA-N -1 3 163.176 0.569 10 30 ACEEHM C#Cc1[n-]ncc1C(=O)OC 39049806 166044247 /nfs/dbraw/zinc/04/42/47/166044247.db2.gz DXYOXSIUEAYZDU-UHFFFAOYSA-N -1 3 150.137 0.178 10 30 ACEEHM C#Cc1n[n-]cc1C(=O)OC 39049806 166044248 /nfs/dbraw/zinc/04/42/48/166044248.db2.gz DXYOXSIUEAYZDU-UHFFFAOYSA-N -1 3 150.137 0.178 10 30 ACEEHM C/C(=C\CC#N)[C@@H](N)C(=O)[O-] 39057724 166048213 /nfs/dbraw/zinc/04/82/13/166048213.db2.gz HHBVTGMOXODUGY-MXTDHUQFSA-N -1 3 154.169 0.258 10 30 ACEEHM CC(=NNC(=N)[S-])c1cccnn1 26959160 166052983 /nfs/dbraw/zinc/05/29/83/166052983.db2.gz GMZUHWCVSIJWJL-BJMVGYQFSA-N -1 3 195.251 0.445 10 30 ACEEHM C/C(=N/[O-])c1ccncn1 100191843 166053110 /nfs/dbraw/zinc/05/31/10/166053110.db2.gz HXPUWBNEPKGXKL-UITAMQMPSA-N -1 3 137.142 0.675 10 30 ACEEHM CC(=NNC(=N)[S-])c1ccncn1 26974985 166053252 /nfs/dbraw/zinc/05/32/52/166053252.db2.gz CMEFHZLCZDOVTB-VZUCSPMQSA-N -1 3 195.251 0.445 10 30 ACEEHM CC(=NNC(=N)[S-])c1cnccn1 26974934 166054588 /nfs/dbraw/zinc/05/45/88/166054588.db2.gz LNRWBLGPWCJQEM-VZUCSPMQSA-N -1 3 195.251 0.445 10 30 ACEEHM C/C(=N/O)c1ncccc1[O-] 39059394 166054779 /nfs/dbraw/zinc/05/47/79/166054779.db2.gz RELPIWLKEDFNTG-UITAMQMPSA-N -1 3 152.153 0.985 10 30 ACEEHM C/C(=N/[O-])c1ncccc1O 39059394 166054782 /nfs/dbraw/zinc/05/47/82/166054782.db2.gz RELPIWLKEDFNTG-UITAMQMPSA-N -1 3 152.153 0.985 10 30 ACEEHM C/C(=N\[O-])c1cncnc1 39052253 166055695 /nfs/dbraw/zinc/05/56/95/166055695.db2.gz DKVHIPXYJKCXOQ-WEVVVXLNSA-N -1 3 137.142 0.675 10 30 ACEEHM C/N=c1/scc([S-])n1C 39124559 166072756 /nfs/dbraw/zinc/07/27/56/166072756.db2.gz MFSDWYTXWQVBCO-AATRIKPKSA-N -1 3 160.267 0.978 10 30 ACEEHM C/N=C/c1ccncc1[O-] 39050128 166072888 /nfs/dbraw/zinc/07/28/88/166072888.db2.gz VJOCITDTHXIJCR-XBXARRHUSA-N -1 3 136.154 0.836 10 30 ACEEHM C=C(C)C(=O)OC[S-] 33637392 166115295 /nfs/dbraw/zinc/11/52/95/166115295.db2.gz AZADLAPXFZPRFJ-UHFFFAOYSA-N -1 3 132.184 0.993 10 30 ACEEHM C=C(C)c1c(Cl)[nH]c(=O)[n-]c1=O 14972746 166132428 /nfs/dbraw/zinc/13/24/28/166132428.db2.gz ALRXTIJXBSUQDY-UHFFFAOYSA-N -1 3 186.598 0.750 10 30 ACEEHM C=C(CCC)[C@H](N)C(=O)[O-] 13354883 166134621 /nfs/dbraw/zinc/13/46/21/166134621.db2.gz ZJMPUKNPMYTOOX-LURJTMIESA-N -1 3 143.186 0.755 10 30 endogenous,in-man ACEEHM C=C(Cl)CNCC(=O)[O-] 35385714 166137963 /nfs/dbraw/zinc/13/79/63/166137963.db2.gz JETFSTGBUPULCF-UHFFFAOYSA-N -1 3 149.577 0.413 10 30 ACEEHM C=C(Cl)CNCCC(=O)[O-] 35386827 166138061 /nfs/dbraw/zinc/13/80/61/166138061.db2.gz SDLMMFBAXJEIRW-UHFFFAOYSA-N -1 3 163.604 0.803 10 30 ACEEHM C=C(F)[C@H](N)CCC(=O)[O-] 26643743 166138512 /nfs/dbraw/zinc/13/85/12/166138512.db2.gz SRKSAKLEFCLFCV-RXMQYKEDSA-N -1 3 147.149 0.662 10 30 ACEEHM C=C(c1cccc(O)c1)[C@H](N)C(=O)[O-] 39378124 166138886 /nfs/dbraw/zinc/13/88/86/166138886.db2.gz NMRNNUQAGGEBSU-VIFPVBQESA-N -1 3 193.202 0.817 10 30 ACEEHM C=C(F)[C@@H](N)CCC(=O)[O-] 26643737 166140056 /nfs/dbraw/zinc/14/00/56/166140056.db2.gz SRKSAKLEFCLFCV-YFKPBYRVSA-N -1 3 147.149 0.662 10 30 ACEEHM C=C(c1cccc(O)c1)[C@@H](N)C(=O)[O-] 39378125 166140081 /nfs/dbraw/zinc/14/00/81/166140081.db2.gz NMRNNUQAGGEBSU-SECBINFHSA-N -1 3 193.202 0.817 10 30 ACEEHM C=CCCCc1nc([O-])c[nH]c1=O 45814494 166166808 /nfs/dbraw/zinc/16/68/08/166166808.db2.gz PXQMFLQDFNWVTC-UHFFFAOYSA-N -1 3 180.207 0.984 10 30 ACEEHM C=CCCc1cc(=O)[n-]c(N)n1 118826966 166169691 /nfs/dbraw/zinc/16/96/91/166169691.db2.gz KOMJJSHAGGNBCM-UHFFFAOYSA-N -1 3 165.196 0.471 10 30 ACEEHM C=CCN(C)C(=O)/C(C)=N\[O-] 38251042 166171857 /nfs/dbraw/zinc/17/18/57/166171857.db2.gz IHQSPXCZRWIPTN-VURMDHGXSA-N -1 3 156.185 0.481 10 30 ACEEHM C=CCN(C)C(=O)/C(C)=N/[O-] 100231783 166173339 /nfs/dbraw/zinc/17/33/39/166173339.db2.gz IHQSPXCZRWIPTN-SOFGYWHQSA-N -1 3 156.185 0.481 10 30 ACEEHM C=CCN1CCC=C(c2nnn[n-]2)C1 75439313 166177467 /nfs/dbraw/zinc/17/74/67/166177467.db2.gz HZXQXCIXEHGCSH-UHFFFAOYSA-N -1 3 191.238 0.475 10 30 ACEEHM C=CCN1CCC=C(c2nn[n-]n2)C1 75439313 166177468 /nfs/dbraw/zinc/17/74/68/166177468.db2.gz HZXQXCIXEHGCSH-UHFFFAOYSA-N -1 3 191.238 0.475 10 30 ACEEHM C=CCn1c([O-])coc1=S 33611283 166177532 /nfs/dbraw/zinc/17/75/32/166177532.db2.gz JXKVDYIOQSBMQG-UHFFFAOYSA-N -1 3 157.194 0.316 10 30 ACEEHM C=CCN1CCN([C@H](C)C(=O)[O-])CC1 51659302 166178760 /nfs/dbraw/zinc/17/87/60/166178760.db2.gz SRORLLZBOMWISB-SECBINFHSA-N -1 3 198.266 0.263 10 30 ACEEHM C=CCN1CCN(CCC(=O)[O-])CC1 20216267 166179694 /nfs/dbraw/zinc/17/96/94/166179694.db2.gz RPROIZNSRMNZFP-UHFFFAOYSA-N -1 3 198.266 0.265 10 30 ACEEHM C=CCN1CCN([C@@H](C)C(=O)[O-])CC1 51659300 166180437 /nfs/dbraw/zinc/18/04/37/166180437.db2.gz SRORLLZBOMWISB-VIFPVBQESA-N -1 3 198.266 0.263 10 30 ACEEHM C=CCNC(=O)/C(C)=N/[O-] 34598980 166181061 /nfs/dbraw/zinc/18/10/61/166181061.db2.gz SWBUHZWMFGEAMJ-VMPITWQZSA-N -1 3 142.158 0.139 10 30 ACEEHM C=CC[N-]C(=S)OC 39216097 166185321 /nfs/dbraw/zinc/18/53/21/166185321.db2.gz KFQCYQPZTRDLBX-UHFFFAOYSA-N -1 3 131.200 0.693 10 30 ACEEHM C=CCNC[P@](C)(=O)[O-] 27903672 166188146 /nfs/dbraw/zinc/18/81/46/166188146.db2.gz WXIIMIJWRCYEIO-UHFFFAOYSA-N -1 3 149.130 0.620 10 30 ACEEHM C=CCNC[P@@](C)(=O)[O-] 27903672 166188147 /nfs/dbraw/zinc/18/81/47/166188147.db2.gz WXIIMIJWRCYEIO-UHFFFAOYSA-N -1 3 149.130 0.620 10 30 ACEEHM C=CCN[C@@H](C(=O)[O-])c1cccnc1 51960407 166189469 /nfs/dbraw/zinc/18/94/69/166189469.db2.gz XEECMEACRGIEIM-SECBINFHSA-N -1 3 192.218 0.983 10 30 ACEEHM C=CCN[C@@H](C(=O)[O-])c1cnn(C)c1 51960444 166190572 /nfs/dbraw/zinc/19/05/72/166190572.db2.gz NJLHRTRYPFERNJ-MRVPVSSYSA-N -1 3 195.222 0.321 10 30 ACEEHM C=CCN[C@H](C(=O)[O-])c1cccnc1 51960406 166191924 /nfs/dbraw/zinc/19/19/24/166191924.db2.gz XEECMEACRGIEIM-VIFPVBQESA-N -1 3 192.218 0.983 10 30 ACEEHM C=CCN[C@H](C(=O)[O-])c1cnn(C)c1 51960442 166192736 /nfs/dbraw/zinc/19/27/36/166192736.db2.gz NJLHRTRYPFERNJ-QMMMGPOBSA-N -1 3 195.222 0.321 10 30 ACEEHM C=CCNc1nccc(=O)[n-]1 5517684 166194917 /nfs/dbraw/zinc/19/49/17/166194917.db2.gz WNLYMEQZEZYUGR-UHFFFAOYSA-N -1 3 151.169 0.368 10 30 ACEEHM C=CCSc1[n-]c(=O)nnc1N 39317309 166198293 /nfs/dbraw/zinc/19/82/93/166198293.db2.gz YDTNBAPHKFBDPS-UHFFFAOYSA-N -1 3 184.224 0.438 10 30 ACEEHM C=CC[C@@](N)(CF)C(=O)[O-] 104583777 166202126 /nfs/dbraw/zinc/20/21/26/166202126.db2.gz BVCZTVHSMGTGIG-ZCFIWIBFSA-N -1 3 147.149 0.314 10 30 ACEEHM C=CC[C@@H]1C[N-]C(=S)O1 14680230 166202232 /nfs/dbraw/zinc/20/22/32/166202232.db2.gz QEKDLBSHZCJKRO-RXMQYKEDSA-N -1 3 143.211 0.836 10 30 endogenous,in-man ACEEHM C=CC[C@H]1C[N-]C(=S)O1 14680232 166204657 /nfs/dbraw/zinc/20/46/57/166204657.db2.gz QEKDLBSHZCJKRO-YFKPBYRVSA-N -1 3 143.211 0.836 10 30 endogenous,in-man ACEEHM C=CC[C@](N)(CF)C(=O)[O-] 104583780 166205040 /nfs/dbraw/zinc/20/50/40/166205040.db2.gz BVCZTVHSMGTGIG-LURJTMIESA-N -1 3 147.149 0.314 10 30 ACEEHM C=CCc1c(C)nc(NC)[n-]c1=O 25489107 166207235 /nfs/dbraw/zinc/20/72/35/166207235.db2.gz AHJIFZZVVYCMPX-UHFFFAOYSA-N -1 3 179.223 0.849 10 30 ACEEHM C=CCn1c(N)c(C(N)=O)[n-]c1=S 75600620 166208130 /nfs/dbraw/zinc/20/81/30/166208130.db2.gz ZVVCVMIIWQGWBY-UHFFFAOYSA-N -1 3 198.251 0.413 10 30 ACEEHM C=CCc1cnc(C)[n-]c1=O 16997967 166208255 /nfs/dbraw/zinc/20/82/55/166208255.db2.gz NACQVDDWDKZJEC-UHFFFAOYSA-N -1 3 150.181 0.807 10 30 ACEEHM C=CCn1c(=O)cc(Cl)[n-]c1=O 39074828 166208564 /nfs/dbraw/zinc/20/85/64/166208564.db2.gz FKNJRHRZTARNIS-UHFFFAOYSA-N -1 3 186.598 0.788 10 30 ACEEHM CC#CC[C@H]1CC(=O)C=C1[O-] 39059184 166228986 /nfs/dbraw/zinc/22/89/86/166228986.db2.gz FWWBDGUMBDOIHD-ZETCQYMHSA-N -1 3 150.177 0.948 10 30 ACEEHM CC(=N\O)/C(=N\[O-])n1ccc(=N)cc1 38174323 166230048 /nfs/dbraw/zinc/23/00/48/166230048.db2.gz XLZQPOVUUITHNG-NSJFVGFPSA-N -1 3 194.194 0.453 10 30 ACEEHM CC(=O)c1c([O-])coc1C 39212396 166234800 /nfs/dbraw/zinc/23/48/00/166234800.db2.gz AVGVOIGSGZKTAW-UHFFFAOYSA-N -1 3 140.138 0.449 10 30 ACEEHM CC(=O)C(SCC#N)=C(C)[O-] 105980582 166235264 /nfs/dbraw/zinc/23/52/64/166235264.db2.gz MSBUGODKBRTKCX-UHFFFAOYSA-N -1 3 171.221 0.790 10 30 ACEEHM CC(=O)C[C@]1(C)CC(=O)N1[O-] 205169675 166247171 /nfs/dbraw/zinc/24/71/71/166247171.db2.gz GOOYOSDTKFXLEH-SSDOTTSWSA-N -1 3 157.169 0.346 10 30 ACEEHM CC(=O)N([O-])CCN1CCCCC1 34049756 166254688 /nfs/dbraw/zinc/25/46/88/166254688.db2.gz WAWZZWWMSBKLOC-UHFFFAOYSA-N -1 3 186.255 0.710 10 30 ACEEHM CC(=O)N([O-])c1cccc(CO)c1 39128499 166255789 /nfs/dbraw/zinc/25/57/89/166255789.db2.gz VLOLJYPCIICPRP-UHFFFAOYSA-N -1 3 181.191 0.921 10 30 ACEEHM CC(=O)[N-]c1onc(C)c1C#N 39113191 166285005 /nfs/dbraw/zinc/28/50/05/166285005.db2.gz XNLFWQIUOGAYCP-UHFFFAOYSA-N -1 3 165.152 0.813 10 30 ACEEHM CC(=O)Nc1n[n-]c(C#N)c1C#N 5012667 166287262 /nfs/dbraw/zinc/28/72/62/166287262.db2.gz MUSDWKSRVVKOTE-UHFFFAOYSA-N -1 3 175.151 0.111 10 30 ACEEHM CC(=O)Nc1[n-]nc(C#N)c1C#N 5012667 166287264 /nfs/dbraw/zinc/28/72/64/166287264.db2.gz MUSDWKSRVVKOTE-UHFFFAOYSA-N -1 3 175.151 0.111 10 30 ACEEHM CC([O-])=C1C(=O)OC2=C1C(=O)CCC2 62720155 166301574 /nfs/dbraw/zinc/30/15/74/166301574.db2.gz HADRQWZGFIOPPD-QMMMGPOBSA-N -1 3 194.186 0.756 10 30 ACEEHM CC([O-])=C1C(=O)OC2=C1C(=O)CCC2 105336400 166309003 /nfs/dbraw/zinc/30/90/03/166309003.db2.gz HADRQWZGFIOPPD-MRVPVSSYSA-N -1 3 194.186 0.756 10 30 ACEEHM CC(=O)c1nc[n-]c1C#N 39132804 166314763 /nfs/dbraw/zinc/31/47/63/166314763.db2.gz NBUVTNBHLKLAGN-UHFFFAOYSA-N -1 3 135.126 0.484 10 30 ACEEHM CC(=O)c1[n-]cnc1C#N 39132804 166314764 /nfs/dbraw/zinc/31/47/64/166314764.db2.gz NBUVTNBHLKLAGN-UHFFFAOYSA-N -1 3 135.126 0.484 10 30 ACEEHM CC(C)(/C=N/O)SC(=S)[N-]N 104549933 166336868 /nfs/dbraw/zinc/33/68/68/166336868.db2.gz MXXPCXXXGPCGAN-XVNBXDOJSA-N -1 3 193.297 0.706 10 30 ACEEHM CC(C)(C)NC(=O)/C=N\[O-] 18161657 166358957 /nfs/dbraw/zinc/35/89/57/166358957.db2.gz ZFEFSNFXPMWLKS-DAXSKMNVSA-N -1 3 144.174 0.361 10 30 ACEEHM CCC=Nc1ccnc(=O)[n-]1 59791353 166661315 /nfs/dbraw/zinc/66/13/15/166661315.db2.gz SPQHXGCGDUBTSV-XBXARRHUSA-N -1 3 151.169 0.882 10 30 ACEEHM CCCCC(=O)N[O-] 5138373 166845470 /nfs/dbraw/zinc/84/54/70/166845470.db2.gz ZMJLZDJLNRHSSQ-UHFFFAOYSA-N -1 3 117.148 0.682 10 30 ACEEHM CCOC(=O)c1cocc1[O-] 39087945 167327563 /nfs/dbraw/zinc/32/75/63/167327563.db2.gz SBNAFMUNUKKSMG-UHFFFAOYSA-N -1 3 156.137 0.033 10 30 ACEEHM CCOC(=O)C(C#N)=C([O-])CC 104465326 167346014 /nfs/dbraw/zinc/34/60/14/167346014.db2.gz YKUJGCAUKRGXDS-LURJTMIESA-N -1 3 169.180 0.668 10 30 ACEEHM CCOC(=O)C(=C[O-])SC 75545396 167349207 /nfs/dbraw/zinc/34/92/07/167349207.db2.gz RJGWCWXIRBUKAH-RXMQYKEDSA-N -1 3 162.210 0.480 10 30 ACEEHM CCOC(=O)C(C#N)=C([O-])CC 104465320 167356076 /nfs/dbraw/zinc/35/60/76/167356076.db2.gz YKUJGCAUKRGXDS-ZCFIWIBFSA-N -1 3 169.180 0.668 10 30 ACEEHM CCOC(=O)C(=C[O-])SC 75545398 167360176 /nfs/dbraw/zinc/36/01/76/167360176.db2.gz RJGWCWXIRBUKAH-YFKPBYRVSA-N -1 3 162.210 0.480 10 30 ACEEHM CN(CC#N)C(=O)c1cccc([O-])c1 45049095 167862870 /nfs/dbraw/zinc/86/28/70/167862870.db2.gz BJKGPGZCUYQVTI-UHFFFAOYSA-N -1 3 190.202 0.988 10 30 ACEEHM COC(=O)Cc1ccc([O-])c(C#N)c1 95932338 168096894 /nfs/dbraw/zinc/09/68/94/168096894.db2.gz RPMNNBDHKIDBHU-UHFFFAOYSA-N -1 3 191.186 0.979 10 30 ACEEHM COC(=O)[C@@H]1C([O-])=CC(=O)C[C@@H]1C 100390060 168109073 /nfs/dbraw/zinc/10/90/73/168109073.db2.gz SEBIQMPNDQLYOX-XNCJUZBTSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@@H]1C(=O)C=C([O-])C[C@@H]1C 100390060 168109076 /nfs/dbraw/zinc/10/90/76/168109076.db2.gz SEBIQMPNDQLYOX-XNCJUZBTSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@@H]1C([O-])=CC(=O)C[C@H]1C 6995852 168110256 /nfs/dbraw/zinc/11/02/56/168110256.db2.gz SEBIQMPNDQLYOX-XRGYYRRGSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@@H]1C(=O)C=C([O-])C[C@H]1C 6995852 168110257 /nfs/dbraw/zinc/11/02/57/168110257.db2.gz SEBIQMPNDQLYOX-XRGYYRRGSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@H]1C([O-])=CC(=O)C[C@H]1C 1022332 168120976 /nfs/dbraw/zinc/12/09/76/168120976.db2.gz SEBIQMPNDQLYOX-SVGQVSJJSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@H]1C(=O)C=C([O-])C[C@H]1C 1022332 168120979 /nfs/dbraw/zinc/12/09/79/168120979.db2.gz SEBIQMPNDQLYOX-SVGQVSJJSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@H]1C([O-])=CC(=O)C[C@@H]1C 6995851 168121561 /nfs/dbraw/zinc/12/15/61/168121561.db2.gz SEBIQMPNDQLYOX-YLWLKBPMSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)[C@H]1C(=O)C=C([O-])C[C@@H]1C 6995851 168121562 /nfs/dbraw/zinc/12/15/62/168121562.db2.gz SEBIQMPNDQLYOX-YLWLKBPMSA-N -1 3 184.191 0.826 10 30 in-vitro ACEEHM COC(=O)c1cc(C#N)c(N)cc1[O-] 39083815 168125981 /nfs/dbraw/zinc/12/59/81/168125981.db2.gz UHKVUCRMIJEDJC-UHFFFAOYSA-N -1 3 192.174 0.633 10 30 ACEEHM COC(=O)c1cc(C#N)cc(N)c1[O-] 141408575 168127580 /nfs/dbraw/zinc/12/75/80/168127580.db2.gz LFOBXTYCRIQOQL-UHFFFAOYSA-N -1 3 192.174 0.633 10 30 ACEEHM COC(=O)c1cccc([O-])c1CC=O 95936166 168134053 /nfs/dbraw/zinc/13/40/53/168134053.db2.gz DGKSCKOTXXRELJ-UHFFFAOYSA-N -1 3 194.186 0.920 10 30 ACEEHM COc1ccc(/C(CN)=N\[O-])cc1 95935055 168242652 /nfs/dbraw/zinc/24/26/52/168242652.db2.gz BJRTTYOMBHRGIJ-LUAWRHEFSA-N -1 3 180.207 0.832 10 30 ACEEHM COc1ccc(/C(CN)=N/[O-])cc1 12357094 168243328 /nfs/dbraw/zinc/24/33/28/168243328.db2.gz BJRTTYOMBHRGIJ-PKNBQFBNSA-N -1 3 180.207 0.832 10 30 ACEEHM COc1ccc(F)c(/C(N)=N/[O-])c1 75848029 168252606 /nfs/dbraw/zinc/25/26/06/168252606.db2.gz BJDSFUHSFGFXAT-UHFFFAOYSA-N -1 3 184.170 0.929 10 30 ACEEHM COc1ccc(F)cc1/C(N)=N/[O-] 75848070 168252672 /nfs/dbraw/zinc/25/26/72/168252672.db2.gz PNCYLEZMFDEBQO-UHFFFAOYSA-N -1 3 184.170 0.929 10 30 ACEEHM COc1cccc(C(=O)NO)c1[O-] 19503821 168267562 /nfs/dbraw/zinc/26/75/62/168267562.db2.gz YABFXMPWTNNGJA-UHFFFAOYSA-N -1 3 183.163 0.520 10 30 ACEEHM COc1cccc(/C(CN)=N/[O-])c1 12357095 168268106 /nfs/dbraw/zinc/26/81/06/168268106.db2.gz AYQBKVLYVDZEKO-PKNBQFBNSA-N -1 3 180.207 0.832 10 30 ACEEHM C[C@@H](/C(N)=N/[O-])n1cc(Cl)cn1 43516419 168317532 /nfs/dbraw/zinc/31/75/32/168317532.db2.gz MPHNURJKRCXRLG-BYPYZUCNSA-N -1 3 188.618 0.844 10 30 ACEEHM C[C@@H](C#Cc1ccoc1)N([O-])C(N)=O 13762942 168317973 /nfs/dbraw/zinc/31/79/73/168317973.db2.gz WSEQBYXQIRVWSS-ZETCQYMHSA-N -1 3 194.190 0.790 10 30 ACEEHM C[C@@H](C#Cc1ccco1)N([O-])C(N)=O 15688 168318359 /nfs/dbraw/zinc/31/83/59/168318359.db2.gz XNZJITNOOLAVMB-ZETCQYMHSA-N -1 3 194.190 0.790 10 30 ACEEHM CC(C#N)=C([O-])c1cnn(C)c1 82404657 168320581 /nfs/dbraw/zinc/32/05/81/168320581.db2.gz ZGGBWGUTXCIHJH-LURJTMIESA-N -1 3 163.180 0.762 10 30 ACEEHM CC(C#N)[S@](=O)CCC(=O)[O-] 43518945 168323523 /nfs/dbraw/zinc/32/35/23/168323523.db2.gz AKWBEJVIYCNZOV-DYEAUMGKSA-N -1 3 175.209 0.122 10 30 ACEEHM CC(C#N)[S@@](=O)CCC(=O)[O-] 43518940 168323636 /nfs/dbraw/zinc/32/36/36/168323636.db2.gz AKWBEJVIYCNZOV-ULHQUTTKSA-N -1 3 175.209 0.122 10 30 ACEEHM CC(C#N)[S@](=O)[C@@H](C)C(=O)[O-] 43518957 168323963 /nfs/dbraw/zinc/32/39/63/168323963.db2.gz CBJJXZQLSMWGEY-PIICZHFCSA-N -1 3 175.209 0.120 10 30 ACEEHM CC(C#N)[S@@](=O)[C@@H](C)C(=O)[O-] 43518951 168324374 /nfs/dbraw/zinc/32/43/74/168324374.db2.gz CBJJXZQLSMWGEY-ANYMCVJYSA-N -1 3 175.209 0.120 10 30 ACEEHM C[C@@H](O)CN([O-])C(=O)c1ccccc1 269031 168391051 /nfs/dbraw/zinc/39/10/51/168391051.db2.gz CSTGJFOBXXCSJB-MRVPVSSYSA-N -1 3 195.218 0.899 10 30 ACEEHM C[C@@H](O)[S-] 59428296 168397068 /nfs/dbraw/zinc/39/70/68/168397068.db2.gz GHKCSRZBNZQHKW-REOHCLBHSA-N -1 3 78.136 0.255 10 30 ACEEHM C[C@@H]1C[C@@H]1C(=O)N[O-] 19471481 168469105 /nfs/dbraw/zinc/46/91/05/168469105.db2.gz OZZZMAVYFMGWLQ-DMTCNVIQSA-N -1 3 115.132 0.148 10 30 ACEEHM Cc1ccc(C#N)cc1[C@H](N)C(=O)[O-] 72191081 168798313 /nfs/dbraw/zinc/79/83/13/168798313.db2.gz UTYJCUKJLFIORZ-VIFPVBQESA-N -1 3 190.202 0.951 10 30 ACEEHM Cc1cnc(CS)[n-]c1=O 330944 168904121 /nfs/dbraw/zinc/90/41/21/168904121.db2.gz JEBTYCGACXNARG-UHFFFAOYSA-N -1 3 156.210 0.508 10 30 ACEEHM Cn1c(/C=N\[O-])[n+]([O-])c2ccccc21 100179408 169028725 /nfs/dbraw/zinc/02/87/25/169028725.db2.gz MFAWJQQYDUCMAD-POHAHGRESA-N -1 3 191.190 0.620 10 30 ACEEHM Cn1cc(Cl)c(/C(N)=N\[O-])n1 40176355 169040594 /nfs/dbraw/zinc/04/05/94/169040594.db2.gz DATUSFUFDYNFNE-UHFFFAOYSA-N -1 3 174.591 0.168 10 30 ACEEHM N#CCNC(=O)c1cccc([O-])c1 37714213 169099251 /nfs/dbraw/zinc/09/92/51/169099251.db2.gz ZJDWHEYELPQMLN-UHFFFAOYSA-N -1 3 176.175 0.646 10 30 ACEEHM N#CCNC(=O)c1ccc([O-])cc1 37714257 169099579 /nfs/dbraw/zinc/09/95/79/169099579.db2.gz GYIJNMKIHBAQRD-UHFFFAOYSA-N -1 3 176.175 0.646 10 30 ACEEHM N#CCc1cncc([O-])c1 211699593 169103490 /nfs/dbraw/zinc/10/34/90/169103490.db2.gz UHKSKNCMYAXHQC-UHFFFAOYSA-N -1 3 134.138 0.853 10 30 ACEEHM N#CCc1ccncc1[O-] 34157525 169103494 /nfs/dbraw/zinc/10/34/94/169103494.db2.gz IEYMDUHVHCBWKM-UHFFFAOYSA-N -1 3 134.138 0.853 10 30 ACEEHM N#CCc1n[n-]c(-c2ccccn2)n1 138443 169103952 /nfs/dbraw/zinc/10/39/52/169103952.db2.gz PNBBXTQIZGYOMS-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1nnc(-c2ccccn2)[n-]1 138443 169103955 /nfs/dbraw/zinc/10/39/55/169103955.db2.gz PNBBXTQIZGYOMS-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1nc(-c2ccccn2)n[n-]1 138443 169103958 /nfs/dbraw/zinc/10/39/58/169103958.db2.gz PNBBXTQIZGYOMS-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1nc(-c2cccnc2)n[n-]1 39190967 169103969 /nfs/dbraw/zinc/10/39/69/169103969.db2.gz MGGYOXDEPWQWMX-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1n[n-]c(-c2cnccn2)n1 70584226 169104315 /nfs/dbraw/zinc/10/43/15/169104315.db2.gz LBJGAKXEQCKYKK-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1nnc(-c2cnccn2)[n-]1 70584226 169104317 /nfs/dbraw/zinc/10/43/17/169104317.db2.gz LBJGAKXEQCKYKK-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1nc(-c2cnccn2)n[n-]1 70584226 169104318 /nfs/dbraw/zinc/10/43/18/169104318.db2.gz LBJGAKXEQCKYKK-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1ccccc1[C@H](N)C(=O)[O-] 72191078 169104374 /nfs/dbraw/zinc/10/43/74/169104374.db2.gz HZJYQNMCUQKTJU-VIFPVBQESA-N -1 3 190.202 0.837 10 30 ACEEHM N#CCc1cccc([C@H](N)C(=O)[O-])c1 72191079 169104457 /nfs/dbraw/zinc/10/44/57/169104457.db2.gz DVINBOICUUKRFV-VIFPVBQESA-N -1 3 190.202 0.837 10 30 ACEEHM N#CCc1nc(-c2ccncc2)n[n-]1 39190971 169104611 /nfs/dbraw/zinc/10/46/11/169104611.db2.gz ATUYPKSXGSSVCP-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1n[n-]c(-c2ccncc2)n1 39190971 169104614 /nfs/dbraw/zinc/10/46/14/169104614.db2.gz ATUYPKSXGSSVCP-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1nnc(-c2ccncc2)[n-]1 39190971 169104616 /nfs/dbraw/zinc/10/46/16/169104616.db2.gz ATUYPKSXGSSVCP-UHFFFAOYSA-N -1 3 185.190 0.933 10 30 ACEEHM N#CCc1ncccc1[O-] 34157524 169105357 /nfs/dbraw/zinc/10/53/57/169105357.db2.gz KXCLEESYGWKEHV-UHFFFAOYSA-N -1 3 134.138 0.853 10 30 ACEEHM N#Cc1[n-]c(=S)[nH]c1N 5500160 169112967 /nfs/dbraw/zinc/11/29/67/169112967.db2.gz ARWNVZNLASAGOR-UHFFFAOYSA-N -1 3 140.171 0.526 10 30 ACEEHM N#Cc1c2c(c(N)[n-]c1=O)CCCC2 75579145 169114791 /nfs/dbraw/zinc/11/47/91/169114791.db2.gz PYUHLBCWTAOYTA-UHFFFAOYSA-N -1 3 189.218 0.708 10 30 ACEEHM N#Cc1c2[nH]cccc-2[n-]c1=O 100437009 169114892 /nfs/dbraw/zinc/11/48/92/169114892.db2.gz NBCMHCSMMPJOBH-UHFFFAOYSA-N -1 3 159.148 0.679 10 30 in-vitro ACEEHM N#Cc1cc(C=O)[n-]c1C=O 45793456 169115987 /nfs/dbraw/zinc/11/59/87/169115987.db2.gz SMANBJWSHLOZJE-UHFFFAOYSA-N -1 3 148.121 0.511 10 30 ACEEHM N#Cc1cc(F)cc([C@H](N)C(=O)[O-])c1 72191098 169117405 /nfs/dbraw/zinc/11/74/05/169117405.db2.gz LRJAZTYIIRMTNR-QMMMGPOBSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1cc2c(cc1C#N)C(=O)[N-]C2=O 38416609 169118061 /nfs/dbraw/zinc/11/80/61/169118061.db2.gz USWRXSUXICHVNO-UHFFFAOYSA-N -1 3 197.153 0.314 10 30 ACEEHM N#Cc1cc(CN)[n-]c(=O)c1 95766807 169118386 /nfs/dbraw/zinc/11/83/86/169118386.db2.gz AVHXGKZZFWPIFR-UHFFFAOYSA-N -1 3 149.153 0.118 10 30 ACEEHM N#Cc1cc([C@H](N)C(=O)[O-])ccc1N 72191083 169118539 /nfs/dbraw/zinc/11/85/39/169118539.db2.gz GYCRANFKXIPJOK-QMMMGPOBSA-N -1 3 191.190 0.225 10 30 ACEEHM N#Cc1cc(=O)cc(CN)[n-]1 95766647 169118615 /nfs/dbraw/zinc/11/86/15/169118615.db2.gz GAUQMOUTLCDZMT-UHFFFAOYSA-N -1 3 149.153 0.118 10 30 ACEEHM N#Cc1cc([C@H](N)C(=O)[O-])ccc1F 72191095 169118855 /nfs/dbraw/zinc/11/88/55/169118855.db2.gz XEESSKDFQLVRRH-QMMMGPOBSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1cc([C@@H](N)C(=O)[O-])ccc1F 76135940 169119001 /nfs/dbraw/zinc/11/90/01/169119001.db2.gz XEESSKDFQLVRRH-MRVPVSSYSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1cc(O)c([O-])cc1N 39048539 169119064 /nfs/dbraw/zinc/11/90/64/169119064.db2.gz PKQHDDCTJKRLRH-UHFFFAOYSA-N -1 3 150.137 0.552 10 30 ACEEHM N#Cc1ccc(F)c([C@H](N)C(=O)[O-])c1 72191096 169121785 /nfs/dbraw/zinc/12/17/85/169121785.db2.gz YRNCEBHFVJHEDN-QMMMGPOBSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1ccc(N)c([C@H](N)C(=O)[O-])c1 72191084 169121962 /nfs/dbraw/zinc/12/19/62/169121962.db2.gz HHCSVWSMBVWXQE-QMMMGPOBSA-N -1 3 191.190 0.225 10 30 ACEEHM N#Cc1ccc(F)c([C@@H](N)C(=O)[O-])c1 76135941 169122123 /nfs/dbraw/zinc/12/21/23/169122123.db2.gz YRNCEBHFVJHEDN-MRVPVSSYSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1ccc([O-])cc1CN 95723792 169123005 /nfs/dbraw/zinc/12/30/05/169123005.db2.gz GXDGAVSRKWLOIW-UHFFFAOYSA-N -1 3 148.165 0.723 10 30 ACEEHM N#Cc1cccc([C@@H](N)C(=O)[O-])c1 95533131 169124041 /nfs/dbraw/zinc/12/40/41/169124041.db2.gz FOYNBWYWJSPUDQ-MRVPVSSYSA-N -1 3 176.175 0.643 10 30 ACEEHM N#Cc1cccc([C@H](N)C(=O)[O-])c1 72191025 169124496 /nfs/dbraw/zinc/12/44/96/169124496.db2.gz FOYNBWYWJSPUDQ-QMMMGPOBSA-N -1 3 176.175 0.643 10 30 ACEEHM N#Cc1c[n-]c2n[nH]c(=O)c-2c1 82409248 169128885 /nfs/dbraw/zinc/12/88/85/169128885.db2.gz CPIQFNYRFJXEQJ-UHFFFAOYSA-N -1 3 160.136 0.535 10 30 ACEEHM N#Cc1nc(Cl)c(=NN)[n-]c1C#N 37737470 169131006 /nfs/dbraw/zinc/13/10/06/169131006.db2.gz CUENPWPZVZXWOC-UHFFFAOYSA-N -1 3 194.585 0.159 10 30 ACEEHM N#Cc1ncn2ccc(=S)[n-]c12 29397130 169131711 /nfs/dbraw/zinc/13/17/11/169131711.db2.gz UDHISHOFESTYPB-UHFFFAOYSA-N -1 3 176.204 0.890 10 30 ACEEHM N#Cc1ncn2c1[N-]C(=S)CC2 29405815 169131838 /nfs/dbraw/zinc/13/18/38/169131838.db2.gz ZSVDQHZBEUCGGD-UHFFFAOYSA-N -1 3 178.220 0.898 10 30 ACEEHM N/C(COCc1ccco1)=N\[O-] 19434617 169132112 /nfs/dbraw/zinc/13/21/12/169132112.db2.gz DWMGPKHIBGNLEZ-UHFFFAOYSA-N -1 3 170.168 0.543 10 30 ACEEHM N/C(=N\O)c1c[nH]c2cccc([O-])c12 26895443 169132633 /nfs/dbraw/zinc/13/26/33/169132633.db2.gz XEYQMAUWTCYWPS-UHFFFAOYSA-N -1 3 191.190 0.968 10 30 ACEEHM N/C(=N\[O-])c1ccc2nonc2c1 4361979 169132644 /nfs/dbraw/zinc/13/26/44/169132644.db2.gz OJACFSFQINRGNT-UHFFFAOYSA-N -1 3 178.151 0.317 10 30 ACEEHM N/C(=N\[O-])c1cc(O)cc(O)c1 58568348 169132653 /nfs/dbraw/zinc/13/26/53/169132653.db2.gz MZAPCIAXWHOKQT-UHFFFAOYSA-N -1 3 168.152 0.192 10 30 ACEEHM N=C([S-])NN=Cc1cccnn1 1729761 169132919 /nfs/dbraw/zinc/13/29/19/169132919.db2.gz SSWZPIPQEAWSRW-RUDMXATFSA-N -1 3 181.224 0.055 10 30 ACEEHM N/C(=N\[O-])c1ccccc1OCCO 20076871 169132954 /nfs/dbraw/zinc/13/29/54/169132954.db2.gz PUKMNAVOBCLNMB-UHFFFAOYSA-N -1 3 196.206 0.152 10 30 ACEEHM NC(=N[O-])c1n[nH]cc1Cl 4335930 169133244 /nfs/dbraw/zinc/13/32/44/169133244.db2.gz JUEQVMWVANIKIC-UHFFFAOYSA-N -1 3 160.564 0.158 10 30 ACEEHM NC(=O)COc1ccc(/C=N/[O-])cc1 5750218 169153970 /nfs/dbraw/zinc/15/39/70/169153970.db2.gz OCSCKHIJSTUWGF-VZUCSPMQSA-N -1 3 194.190 0.359 10 30 ACEEHM NC/C(=N/[O-])c1ccc(F)cc1 103472997 169167796 /nfs/dbraw/zinc/16/77/96/169167796.db2.gz NOUGWGGCQSJNIR-FLIBITNWSA-N -1 3 168.171 0.963 10 30 ACEEHM NC/C(=N/[O-])c1ccc2c(c1)OCO2 103472993 169168223 /nfs/dbraw/zinc/16/82/23/169168223.db2.gz KVUKFJRNPHKYHF-XFFZJAGNSA-N -1 3 194.190 0.552 10 30 ACEEHM NCc1csc(C#CC(=O)[O-])n1 83340683 169228420 /nfs/dbraw/zinc/22/84/20/169228420.db2.gz UGHHCTOYHBXOLJ-UHFFFAOYSA-N -1 3 182.204 0.038 10 30 ACEEHM N[C@@H](CCc1ccccc1)C(=O)N[O-] 25668052 169244113 /nfs/dbraw/zinc/24/41/13/169244113.db2.gz AMLMQPZXMCRPLD-VIFPVBQESA-N -1 3 194.234 0.452 10 30 ACEEHM [NH3+][C@@H](CS)CCCP(=O)([O-])[O-] 13738484 169245505 /nfs/dbraw/zinc/24/55/05/169245505.db2.gz JSOSSSCHBZSRLM-RXMQYKEDSA-N -1 3 199.212 0.201 10 30 ACEEHM N[C@@H](Cc1ccc(F)cc1)C(=O)N[O-] 35075533 169247983 /nfs/dbraw/zinc/24/79/83/169247983.db2.gz UGSUYVUMEJOTRP-QMMMGPOBSA-N -1 3 198.197 0.201 10 30 ACEEHM N[C@@H]1C(=O)N([O-])c2ccccc21 139086050 169250070 /nfs/dbraw/zinc/25/00/70/169250070.db2.gz NRVVBRBSWPDUSP-ZETCQYMHSA-N -1 3 164.164 0.422 10 30 ACEEHM [NH3+][C@H](CS)CCCP(=O)([O-])[O-] 13738485 169268903 /nfs/dbraw/zinc/26/89/03/169268903.db2.gz JSOSSSCHBZSRLM-YFKPBYRVSA-N -1 3 199.212 0.201 10 30 ACEEHM N[C@H]1C(=O)N([O-])c2ccccc21 59712731 169269856 /nfs/dbraw/zinc/26/98/56/169269856.db2.gz NRVVBRBSWPDUSP-SSDOTTSWSA-N -1 3 164.164 0.422 10 30 ACEEHM N[C@H]1C(=O)N([O-])C[C@H]1c1ccccc1 27855389 169269918 /nfs/dbraw/zinc/26/99/18/169269918.db2.gz YHKAKEGFOOGDFG-DTWKUNHWSA-N -1 3 192.218 0.329 10 30 ACEEHM Nc1n[nH]c2cc(/C=N/[O-])ccc12 242649263 169303606 /nfs/dbraw/zinc/30/36/06/169303606.db2.gz RYRWBHPKEJATDA-UHFFFAOYSA-N -1 3 176.179 0.953 10 30 ACEEHM [O-]/N=C/Cc1ccncn1 34448200 169313980 /nfs/dbraw/zinc/31/39/80/169313980.db2.gz WCIYYOFNONVUQQ-RUDMXATFSA-N -1 3 137.142 0.479 10 30 ACEEHM [O-]/N=C/c1cc(/C=N/O)ccn1 91363880 169314140 /nfs/dbraw/zinc/31/41/40/169314140.db2.gz QEBAKUDDWKSFCV-LUZURFALSA-N -1 3 165.152 0.698 10 30 ACEEHM [O-]/N=C\c1cncnc1 39053247 169314811 /nfs/dbraw/zinc/31/48/11/169314811.db2.gz JIHALWYYWJPEIV-BAQGIRSFSA-N -1 3 123.115 0.285 10 30 ACEEHM [O-]/N=C\c1ccnnc1 332246 169315414 /nfs/dbraw/zinc/31/54/14/169315414.db2.gz BVWFRNXTCZGTLJ-YWEYNIOJSA-N -1 3 123.115 0.285 10 30 ACEEHM O=C(C#Cc1ccccc1)N[O-] 27654914 169316374 /nfs/dbraw/zinc/31/63/74/169316374.db2.gz AWFPOGFCGFJTMJ-UHFFFAOYSA-N -1 3 161.160 0.544 10 30 ACEEHM O=C(CC(F)(F)F)N[O-] 19440301 169317037 /nfs/dbraw/zinc/31/70/37/169317037.db2.gz DYJMFJHBHRYUBU-UHFFFAOYSA-N -1 3 143.064 0.444 10 30 ACEEHM O=C(CC1CC1)N[O-] 47846303 169317501 /nfs/dbraw/zinc/31/75/01/169317501.db2.gz SSTIBZZLGJIPIY-UHFFFAOYSA-N -1 3 115.132 0.292 10 30 ACEEHM O=C(CCc1ccc(O)cc1)N[O-] 40575621 169317847 /nfs/dbraw/zinc/31/78/47/169317847.db2.gz VLCFOSLTBCJPAO-UHFFFAOYSA-N -1 3 181.191 0.830 10 30 ACEEHM O=C(C[C@@H](O)c1cccc(O)c1)N[O-] 96931602 169321256 /nfs/dbraw/zinc/32/12/56/169321256.db2.gz YHZVXWISURHQRS-MRVPVSSYSA-N -1 3 197.190 0.321 10 30 ACEEHM O=C(C[C@@H](O)c1cccc(F)c1)N[O-] 96931613 169321270 /nfs/dbraw/zinc/32/12/70/169321270.db2.gz QHRFRWZEQGWNSO-MRVPVSSYSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(C[C@H](O)c1ccccc1F)N[O-] 96931600 169321299 /nfs/dbraw/zinc/32/12/99/169321299.db2.gz ADFZLHXYATZWSH-QMMMGPOBSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(C[C@@H](O)c1ccccc1F)N[O-] 96931597 169321320 /nfs/dbraw/zinc/32/13/20/169321320.db2.gz ADFZLHXYATZWSH-MRVPVSSYSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(C[C@H](O)c1ccccc1)N[O-] 96931588 169321340 /nfs/dbraw/zinc/32/13/40/169321340.db2.gz KMRDEISJTGZABX-QMMMGPOBSA-N -1 3 181.191 0.616 10 30 ACEEHM O=C(C[C@@H](O)c1ccc(F)cc1)N[O-] 96931631 169321763 /nfs/dbraw/zinc/32/17/63/169321763.db2.gz FSKOQKSDUBTQCK-MRVPVSSYSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(C[C@H](O)c1cccc(O)c1)N[O-] 96931603 169321987 /nfs/dbraw/zinc/32/19/87/169321987.db2.gz YHZVXWISURHQRS-QMMMGPOBSA-N -1 3 197.190 0.321 10 30 ACEEHM O=C(C[C@@H](O)c1ccccc1)N[O-] 96931586 169322096 /nfs/dbraw/zinc/32/20/96/169322096.db2.gz KMRDEISJTGZABX-MRVPVSSYSA-N -1 3 181.191 0.616 10 30 ACEEHM O=C(C[C@H](O)c1ccc(F)cc1)N[O-] 96931633 169322141 /nfs/dbraw/zinc/32/21/41/169322141.db2.gz FSKOQKSDUBTQCK-QMMMGPOBSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(C[C@H](O)c1cccc(F)c1)N[O-] 96931614 169322278 /nfs/dbraw/zinc/32/22/78/169322278.db2.gz QHRFRWZEQGWNSO-QMMMGPOBSA-N -1 3 199.181 0.755 10 30 ACEEHM O=C(Cc1ccncc1)N[O-] 39317963 169322479 /nfs/dbraw/zinc/32/24/79/169322479.db2.gz RINWLNQPRDPPJT-UHFFFAOYSA-N -1 3 152.153 0.130 10 30 ACEEHM O=C(Cc1cccs1)N[O-] 19505469 169322712 /nfs/dbraw/zinc/32/27/12/169322712.db2.gz DCHKVRKPHKPHLD-UHFFFAOYSA-N -1 3 157.194 0.796 10 30 ACEEHM O=C(Cc1ccccn1)N[O-] 39317962 169323171 /nfs/dbraw/zinc/32/31/71/169323171.db2.gz JVXKBGDLLACBGK-UHFFFAOYSA-N -1 3 152.153 0.130 10 30 ACEEHM O=C(Cc1cccc(O)c1)N[O-] 42417832 169323174 /nfs/dbraw/zinc/32/31/74/169323174.db2.gz IKRPNUJHBWKZQH-UHFFFAOYSA-N -1 3 167.164 0.440 10 30 ACEEHM O=C(Cc1noc2ccccc12)N[O-] 19504619 169323372 /nfs/dbraw/zinc/32/33/72/169323372.db2.gz XGCQIOZCTFISMT-UHFFFAOYSA-N -1 3 192.174 0.876 10 30 ACEEHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1 13472506 169329817 /nfs/dbraw/zinc/32/98/17/169329817.db2.gz IAGAVMMBKLNEPN-VIFPVBQESA-N -1 3 192.218 0.206 10 30 ACEEHM O=C(N[O-])C(F)(F)F 13475427 169329888 /nfs/dbraw/zinc/32/98/88/169329888.db2.gz XKWCLONNSFRCHM-UHFFFAOYSA-N -1 3 129.037 0.054 10 30 ACEEHM O=C(N[O-])C1(O)CCCCC1 39065424 169330017 /nfs/dbraw/zinc/33/00/17/169330017.db2.gz PPAGYPAKTBAINP-UHFFFAOYSA-N -1 3 159.185 0.187 10 30 ACEEHM O=C(N[O-])[C@@H]1COC(C2CCCC2)=N1 215885905 169330139 /nfs/dbraw/zinc/33/01/39/169330139.db2.gz YPZNHTUYEAGTIS-ZETCQYMHSA-N -1 3 198.222 0.479 10 30 ACEEHM O=C(N[O-])[C@H]1COC(C2CCCC2)=N1 39112678 169330348 /nfs/dbraw/zinc/33/03/48/169330348.db2.gz YPZNHTUYEAGTIS-SSDOTTSWSA-N -1 3 198.222 0.479 10 30 ACEEHM O=C(N[O-])C(=O)Nc1ccccc1 4645031 169330351 /nfs/dbraw/zinc/33/03/51/169330351.db2.gz RQBQUIBOICCAAM-UHFFFAOYSA-N -1 3 180.163 0.131 10 30 ACEEHM O=C(NO)c1c([O-])cccc1O 13510013 169330815 /nfs/dbraw/zinc/33/08/15/169330815.db2.gz VBPSEOFCRWRCKY-UHFFFAOYSA-N -1 3 169.136 0.217 10 30 ACEEHM O=C(NO)c1cc(O)ccc1[O-] 13510002 169331071 /nfs/dbraw/zinc/33/10/71/169331071.db2.gz WPYOWVSPPNVWCV-UHFFFAOYSA-N -1 3 169.136 0.217 10 30 ACEEHM O=C(N[O-])c1ccc([N+](=O)[O-])o1 19516089 169331113 /nfs/dbraw/zinc/33/11/13/169331113.db2.gz JNBUEBBFTHWVQN-UHFFFAOYSA-N -1 3 172.096 0.307 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@H]2CC[C@@H]1C2 39064994 169331429 /nfs/dbraw/zinc/33/14/29/169331429.db2.gz AVRONOYBTDLBBI-XVMARJQXSA-N -1 3 155.197 0.928 10 30 ACEEHM O=C(N[O-])[C@H]1Cc2ccccc2CN1 13472507 169331585 /nfs/dbraw/zinc/33/15/85/169331585.db2.gz IAGAVMMBKLNEPN-SECBINFHSA-N -1 3 192.218 0.206 10 30 ACEEHM O=C(NO)c1cc([O-])cc(O)c1 13510794 169331606 /nfs/dbraw/zinc/33/16/06/169331606.db2.gz OHKFEVMKEGNRCR-UHFFFAOYSA-N -1 3 169.136 0.217 10 30 ACEEHM O=C([N-]O)c1cncc([N+](=O)[O-])c1 140927831 169331613 /nfs/dbraw/zinc/33/16/13/169331613.db2.gz DCNDFORSLPZXAR-UHFFFAOYSA-N -1 3 183.123 0.109 10 30 ACEEHM O=C(NO)c1ccc(O)cc1[O-] 13509980 169331750 /nfs/dbraw/zinc/33/17/50/169331750.db2.gz WEBCJURKVWJQDV-UHFFFAOYSA-N -1 3 169.136 0.217 10 30 ACEEHM O=C(N[O-])c1nc2ccccc2[nH]1 45821044 169331763 /nfs/dbraw/zinc/33/17/63/169331763.db2.gz DVYWFTGGRQIKJS-UHFFFAOYSA-N -1 3 177.163 0.682 10 30 ACEEHM O=C1C=CC(=O)c2c1[n-]ccc2=O 34198843 169366617 /nfs/dbraw/zinc/36/66/17/169366617.db2.gz BVKBVZANMOCBLE-UHFFFAOYSA-N -1 3 175.143 0.722 10 30 ACEEHM O=C1Cc2c([O-])cccc2N1 100489707 169369057 /nfs/dbraw/zinc/36/90/57/169369057.db2.gz PBZQUZUOUNUOAI-UHFFFAOYSA-N -1 3 149.149 0.289 10 30 ACEEHM O=C1CCC([O-])=C1O 100601736 169369308 /nfs/dbraw/zinc/36/93/08/169369308.db2.gz CRTGSPPMTACQBL-UHFFFAOYSA-N -1 3 114.100 0.677 10 30 ACEEHM O=C1CCC(O)=C1[O-] 100601736 169369309 /nfs/dbraw/zinc/36/93/09/169369309.db2.gz CRTGSPPMTACQBL-UHFFFAOYSA-N -1 3 114.100 0.677 10 30 ACEEHM O=C1CCCCN1[O-] 14658065 169370226 /nfs/dbraw/zinc/37/02/26/169370226.db2.gz UPZBLXREZJIOHJ-UHFFFAOYSA-N -1 3 115.132 0.388 10 30 ACEEHM [O-]c1csc(NN=C2CCC2)n1 45337697 169379332 /nfs/dbraw/zinc/37/93/32/169379332.db2.gz HFIXJMYYXZTJAR-UHFFFAOYSA-N -1 3 183.236 0.745 10 30 ACEEHM [O-]c1coc2c1CCCN2 26054477 169379666 /nfs/dbraw/zinc/37/96/66/169379666.db2.gz VTQCEQPTIDCISC-UHFFFAOYSA-N -1 3 139.154 0.181 10 30 ACEEHM O=C1Cc2cccnc2N1[O-] 100727542 169384015 /nfs/dbraw/zinc/38/40/15/169384015.db2.gz YCTIBNQTAPZFFT-UHFFFAOYSA-N -1 3 150.137 0.360 10 30 ACEEHM O=C1Cc2ccccc2CN1[O-] 13493873 169384242 /nfs/dbraw/zinc/38/42/42/169384242.db2.gz YOZVVRFEIGPQPK-UHFFFAOYSA-N -1 3 163.176 0.961 10 30 ACEEHM O=CC(=O)N([O-])c1ccccc1 28821225 169394966 /nfs/dbraw/zinc/39/49/66/169394966.db2.gz AGUFIYCAFVGZCI-UHFFFAOYSA-N -1 3 165.148 0.608 10 30 ACEEHM O=CCC(=O)N([O-])c1ccccc1 28821226 169396379 /nfs/dbraw/zinc/39/63/79/169396379.db2.gz HNMKFMSYHSDEGD-UHFFFAOYSA-N -1 3 179.175 0.998 10 30 ACEEHM O=CCOc1ccc2c([O-])coc2c1 50161600 169397316 /nfs/dbraw/zinc/39/73/16/169397316.db2.gz GSNSGWUEEVSAJH-UHFFFAOYSA-N -1 3 192.170 0.839 10 30 ACEEHM O=CCc1c[nH]c(=S)[n-]c1=O 211632254 169397656 /nfs/dbraw/zinc/39/76/56/169397656.db2.gz QLCPEOVRDFYWJL-UHFFFAOYSA-N -1 3 170.193 0.174 10 30 ACEEHM CCC(=O)N([O-])CC 140956997 344002697 /nfs/dbraw/zinc/00/26/97/344002697.db2.gz KTWPQEJZOSRFTM-UHFFFAOYSA-N -1 3 117.148 0.634 10 30 ACEEHM N#Cc1c(O)cc([O-])cc1O 2581330 171008216 /nfs/dbraw/zinc/00/82/16/171008216.db2.gz SVXJEMXCYNAJJM-UHFFFAOYSA-N -1 3 151.121 0.675 10 30 ACEEHM O=C1C=C([O-])C[C@@H](CO)C1 5114060 171015775 /nfs/dbraw/zinc/01/57/75/171015775.db2.gz ASGMVWAOYIUROV-YFKPBYRVSA-N -1 3 142.154 0.400 10 30 ACEEHM O=C1C=C([O-])C[C@H](CO)C1 5114060 171015777 /nfs/dbraw/zinc/01/57/77/171015777.db2.gz ASGMVWAOYIUROV-YFKPBYRVSA-N -1 3 142.154 0.400 10 30 ACEEHM NC/C(=N\[O-])c1ccc2c(c1)OCO2 12357099 171024548 /nfs/dbraw/zinc/02/45/48/171024548.db2.gz KVUKFJRNPHKYHF-YRNVUSSQSA-N -1 3 194.190 0.552 10 30 ACEEHM NC/C(=N\[O-])c1ccc(F)cc1 12357096 171024968 /nfs/dbraw/zinc/02/49/68/171024968.db2.gz NOUGWGGCQSJNIR-DHZHZOJOSA-N -1 3 168.171 0.963 10 30 ACEEHM NC/C(=N\[O-])c1ccccc1 12357093 171024995 /nfs/dbraw/zinc/02/49/95/171024995.db2.gz DUUBUZSEBKJTJH-CSKARUKUSA-N -1 3 150.181 0.824 10 30 ACEEHM NC/C(=N/[O-])c1ccccc1 13346360 171026150 /nfs/dbraw/zinc/02/61/50/171026150.db2.gz DUUBUZSEBKJTJH-NTMALXAHSA-N -1 3 150.181 0.824 10 30 ACEEHM C=CC(=C)[C@@H](N)C(=O)[O-] 13354942 171026711 /nfs/dbraw/zinc/02/67/11/171026711.db2.gz JLPKOKKVYNEOES-RXMQYKEDSA-N -1 3 127.143 0.141 10 30 ACEEHM [O-]c1ccccc1/C=N/CCO 16892093 171031281 /nfs/dbraw/zinc/03/12/81/171031281.db2.gz PVOPOJUNKWJIBJ-JXMROGBWSA-N -1 3 165.192 0.803 10 30 ACEEHM N#Cc1n[n-]nc1-c1ccco1 22004903 171041455 /nfs/dbraw/zinc/04/14/55/171041455.db2.gz MMUYWKDMXZFQFT-UHFFFAOYSA-N -1 3 160.136 0.936 10 30 ACEEHM NC1=C(Cl)C(=O)c2[n-]ncc2C1=O 28000384 171046840 /nfs/dbraw/zinc/04/68/40/171046840.db2.gz AMKFDWOKBDGEIR-UHFFFAOYSA-N -1 3 197.581 0.198 10 30 ACEEHM NC1=C(Cl)C(=O)c2n[n-]cc2C1=O 28000384 171046842 /nfs/dbraw/zinc/04/68/42/171046842.db2.gz AMKFDWOKBDGEIR-UHFFFAOYSA-N -1 3 197.581 0.198 10 30 ACEEHM [O-]/N=C/c1ccc[n+]([O-])c1 39051434 171071459 /nfs/dbraw/zinc/07/14/59/171071459.db2.gz WXAHTINPWPNKQL-QPJJXVBHSA-N -1 3 138.126 0.128 10 30 ACEEHM O=C([O-])[C@]1([S-])CCC[NH2+]1 39065950 171074930 /nfs/dbraw/zinc/07/49/30/171074930.db2.gz ZONXBXMWKSOXCA-RXMQYKEDSA-N -1 3 147.199 0.081 10 30 ACEEHM N/C(=N/[O-])[C@@H](N)c1ccco1 39090775 171075010 /nfs/dbraw/zinc/07/50/10/171075010.db2.gz RPIJOJDLGNGLNO-YFKPBYRVSA-N -1 3 155.157 0.026 10 30 ACEEHM N/C(=N/[O-])[C@H](N)c1ccco1 39090776 171075099 /nfs/dbraw/zinc/07/50/99/171075099.db2.gz RPIJOJDLGNGLNO-RXMQYKEDSA-N -1 3 155.157 0.026 10 30 ACEEHM O=C1C=N[C@@H]([S-])S1 39134605 171077094 /nfs/dbraw/zinc/07/70/94/171077094.db2.gz CLZLWWMCFNJWMN-VKHMYHEASA-N -1 3 133.197 0.544 10 30 ACEEHM COc1ccc([O-])c(C(=O)NO)c1 39214589 171077508 /nfs/dbraw/zinc/07/75/08/171077508.db2.gz IGTUBZCUDDRCKF-UHFFFAOYSA-N -1 3 183.163 0.520 10 30 ACEEHM N#Cc1ccc2c(=O)[nH][n-]c(=O)c2c1 39074830 171080593 /nfs/dbraw/zinc/08/05/93/171080593.db2.gz JEKBGEUUSKEMAL-UHFFFAOYSA-N -1 3 187.158 0.500 10 30 ACEEHM N#Cc1ccc2c(=O)[n-][nH]c(=O)c2c1 39074830 171080594 /nfs/dbraw/zinc/08/05/94/171080594.db2.gz JEKBGEUUSKEMAL-UHFFFAOYSA-N -1 3 187.158 0.500 10 30 ACEEHM CN1CCc2[n-]c(=O)c(C#N)cc2C1 43404460 171087678 /nfs/dbraw/zinc/08/76/78/171087678.db2.gz PHGPAQRESWMPGI-UHFFFAOYSA-N -1 3 189.218 0.234 10 30 ACEEHM NC1=CC(=O)c2cccc([O-])c2C1=O 49068341 171093715 /nfs/dbraw/zinc/09/37/15/171093715.db2.gz HKKUCSOJXQMYHX-UHFFFAOYSA-N -1 3 189.170 0.614 10 30 ACEEHM C=CCOC(=O)Nc1ncc(C=O)[n-]1 90750708 171105690 /nfs/dbraw/zinc/10/56/90/171105690.db2.gz RPSILPLSNDYIDN-UHFFFAOYSA-N -1 3 195.178 0.957 10 30 ACEEHM C=CCOC(=O)Nc1nc(C=O)c[n-]1 90750708 171105691 /nfs/dbraw/zinc/10/56/91/171105691.db2.gz RPSILPLSNDYIDN-UHFFFAOYSA-N -1 3 195.178 0.957 10 30 ACEEHM N#Cc1ccc([C@H](N)C(=O)[O-])c(F)c1 72191101 171109496 /nfs/dbraw/zinc/10/94/96/171109496.db2.gz BVWOARRBJJSJPX-QMMMGPOBSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1ccc([C@H](N)C(=O)[O-])cc1F 72191099 171109572 /nfs/dbraw/zinc/10/95/72/171109572.db2.gz RHJQOKAIDUBTMO-QMMMGPOBSA-N -1 3 194.165 0.782 10 30 ACEEHM N#Cc1nc2cc([O-])ccc2n1N 76083210 171116529 /nfs/dbraw/zinc/11/65/29/171116529.db2.gz LASXAJSPVYKHGA-UHFFFAOYSA-N -1 3 174.163 0.327 10 30 ACEEHM Nc1occ([O-])c1-c1ccccc1 76600663 171118225 /nfs/dbraw/zinc/11/82/25/171118225.db2.gz NJTSSITUFIHKRB-UHFFFAOYSA-N -1 3 175.187 0.913 10 30 ACEEHM N#Cc1c([O-])cccc1CN 95724523 171137788 /nfs/dbraw/zinc/13/77/88/171137788.db2.gz CAYAAYBSECOTCO-UHFFFAOYSA-N -1 3 148.165 0.723 10 30 ACEEHM N#CCCNCCCC(=O)[O-] 41620069 171146458 /nfs/dbraw/zinc/14/64/58/171146458.db2.gz IZMXFZLLSLORDY-UHFFFAOYSA-N -1 3 156.185 0.354 10 30 ACEEHM NC/C(CCCCCC(=O)[O-])=N/O 103179637 171146512 /nfs/dbraw/zinc/14/65/12/171146512.db2.gz MZLDRVSWQAUVFN-JXMROGBWSA-N -1 3 188.227 0.810 10 30 ACEEHM C=C(Br)CNCC(=O)[O-] 37681824 171151383 /nfs/dbraw/zinc/15/13/83/171151383.db2.gz RWRCRWJGVCNECX-UHFFFAOYSA-N -1 3 194.028 0.569 10 30 ACEEHM CC#CCN[C@H](CCC)C(=O)[O-] 51664343 171159764 /nfs/dbraw/zinc/15/97/64/171159764.db2.gz VPMBAZAUMVHQMA-MRVPVSSYSA-N -1 3 169.224 0.853 10 30 ACEEHM CC#CCN[C@@H](CCC)C(=O)[O-] 51664342 171159865 /nfs/dbraw/zinc/15/98/65/171159865.db2.gz VPMBAZAUMVHQMA-QMMMGPOBSA-N -1 3 169.224 0.853 10 30 ACEEHM CC#CCN(CCC(=O)[O-])C1CC1 51664348 171159891 /nfs/dbraw/zinc/15/98/91/171159891.db2.gz VFPLLRSIYWRNTO-UHFFFAOYSA-N -1 3 181.235 0.949 10 30 ACEEHM CC(=O)C[C@@]1(C)CC(=O)N1[O-] 205169688 171174897 /nfs/dbraw/zinc/17/48/97/171174897.db2.gz GOOYOSDTKFXLEH-ZETCQYMHSA-N -1 3 157.169 0.346 10 30 ACEEHM CC#CC[C@@H]1CC(=O)C=C1[O-] 39059183 171184182 /nfs/dbraw/zinc/18/41/82/171184182.db2.gz FWWBDGUMBDOIHD-SSDOTTSWSA-N -1 3 150.177 0.948 10 30 ACEEHM CC#CC(=O)[N-]C(=O)c1ccccc1 39126488 171189088 /nfs/dbraw/zinc/18/90/88/171189088.db2.gz RQKRSPZZLZQHRS-UHFFFAOYSA-N -1 3 187.198 0.966 10 30 ACEEHM [S-][C@H]1NCCS1 34183549 171191751 /nfs/dbraw/zinc/19/17/51/171191751.db2.gz CQNZIRSBRGJNTO-GSVOUGTGSA-N -1 3 121.230 0.536 10 30 ACEEHM C#Cc1cccc([C@H](N)C(=O)[O-])c1 72191023 171194935 /nfs/dbraw/zinc/19/49/35/171194935.db2.gz DXWIRKLGCPBMAE-VIFPVBQESA-N -1 3 175.187 0.752 10 30 ACEEHM C#CCN1CCC=C(C(=O)[O-])C1 75420130 171195518 /nfs/dbraw/zinc/19/55/18/171195518.db2.gz JCHJMZCMMRGASB-UHFFFAOYSA-N -1 3 165.192 0.336 10 30 ACEEHM CCCC#Cc1c[nH]c(=O)[n-]c1=O 58581861 171197171 /nfs/dbraw/zinc/19/71/71/171197171.db2.gz NIOWRPKKLZMTPC-UHFFFAOYSA-N -1 3 178.191 0.215 10 30 ACEEHM C#Cc1ccncc1[O-] 34411955 171212614 /nfs/dbraw/zinc/21/26/14/171212614.db2.gz FIMRYBNJRYHRQY-UHFFFAOYSA-N -1 3 119.123 0.769 10 30 ACEEHM C=CC(=C)[C@H](N)C(=O)[O-] 13354938 171222761 /nfs/dbraw/zinc/22/27/61/171222761.db2.gz JLPKOKKVYNEOES-YFKPBYRVSA-N -1 3 127.143 0.141 10 30 ACEEHM O=C([O-])[C@@]1([S-])CCC[NH2+]1 104593872 171225636 /nfs/dbraw/zinc/22/56/36/171225636.db2.gz ZONXBXMWKSOXCA-YFKPBYRVSA-N -1 3 147.199 0.081 10 30 ACEEHM C=CCN1C(=O)[N-]C(=O)C(C)(C)C1=O 159072818 344138153 /nfs/dbraw/zinc/13/81/53/344138153.db2.gz FSPYJPQHXLVHEP-UHFFFAOYSA-N -1 3 196.206 0.277 10 30 ACEEHM C=CCN1C(=O)[N-]C(=O)C2(CC2)C1=O 159073123 344138206 /nfs/dbraw/zinc/13/82/06/344138206.db2.gz OIXUWAFYLBMHOO-UHFFFAOYSA-N -1 3 194.190 0.031 10 30 ACEEHM C#CC(C)(C)Nc1cc(=O)[n-]cn1 165828882 344270609 /nfs/dbraw/zinc/27/06/09/344270609.db2.gz FPGPWSJIZUBKSX-UHFFFAOYSA-N -1 3 177.207 0.594 10 30 ACEEHM C#CCCNc1cc(=O)[n-]c(CC)n1 165830086 344270647 /nfs/dbraw/zinc/27/06/47/344270647.db2.gz GQGMYRGMTFBNMK-UHFFFAOYSA-N -1 3 191.234 0.768 10 30 ACEEHM C#CC(C)(C)Oc1ccnc(=NN)[n-]1 166008524 344273855 /nfs/dbraw/zinc/27/38/55/344273855.db2.gz YPEAHEBLGLUMNR-UHFFFAOYSA-N -1 3 192.222 0.553 10 30 ACEEHM C#CCN1CCC[C@@]1(CC)C(=O)[O-] 215643782 344390797 /nfs/dbraw/zinc/39/07/97/344390797.db2.gz HXBFZHQXMBFAQZ-JTQLQIEISA-N -1 3 181.235 0.949 10 30 ACEEHM Cc1nn(C)cc1C([O-])=C(C#N)C#N 227421645 344530479 /nfs/dbraw/zinc/53/04/79/344530479.db2.gz LJUDEOUCBNJBGT-UHFFFAOYSA-N -1 3 188.190 0.575 10 30 ACEEHM Cc1cccc(/C(N)=N/O)c1[O-] 227562091 344535003 /nfs/dbraw/zinc/53/50/03/344535003.db2.gz QNBSNQYODGIOSI-UHFFFAOYSA-N -1 3 166.180 0.795 10 30 ACEEHM C#C[C@H](CC)Nc1cc(=O)[n-]cn1 229999169 344622797 /nfs/dbraw/zinc/62/27/97/344622797.db2.gz DZLUOBVLLWIXQH-SSDOTTSWSA-N -1 3 177.207 0.594 10 30 ACEEHM Cn1ccc(C([O-])=C(C#N)C#N)n1 231903060 344664118 /nfs/dbraw/zinc/66/41/18/344664118.db2.gz XFWUJRLJHIUYPH-UHFFFAOYSA-N -1 3 174.163 0.266 10 30 ACEEHM C#CCN1CC[C@@H](C(=O)[O-])C[C@@H]1C 235635350 344760485 /nfs/dbraw/zinc/76/04/85/344760485.db2.gz NRODBMZNEGBABJ-DTWKUNHWSA-N -1 3 181.235 0.805 10 30 ACEEHM N#Cc1[n-]ncc1-c1ncno1 236171483 344776274 /nfs/dbraw/zinc/77/62/74/344776274.db2.gz WOIQAEMXGBPENL-UHFFFAOYSA-N -1 3 161.124 0.331 10 30 ACEEHM N#Cc1n[n-]cc1-c1ncno1 236171483 344776275 /nfs/dbraw/zinc/77/62/75/344776275.db2.gz WOIQAEMXGBPENL-UHFFFAOYSA-N -1 3 161.124 0.331 10 30 ACEEHM COC(=O)Cc1c([O-])cccc1C#N 238382933 344804268 /nfs/dbraw/zinc/80/42/68/344804268.db2.gz VTFWARJJYMANTA-UHFFFAOYSA-N -1 3 191.186 0.979 10 30 ACEEHM N#Cc1cc([O-])ccc1NC(N)=S 238579254 344814357 /nfs/dbraw/zinc/81/43/57/344814357.db2.gz OCLMXCWNROULOS-UHFFFAOYSA-N -1 3 193.231 0.919 10 30 ACEEHM N#Cc1cc(NC(N)=S)ccc1[O-] 238578980 344814364 /nfs/dbraw/zinc/81/43/64/344814364.db2.gz VOGYSHXCZWWAGX-UHFFFAOYSA-N -1 3 193.231 0.919 10 30 ACEEHM C[C@@H]1COCC[C@@H]1C(=O)N[O-] 300826866 345002942 /nfs/dbraw/zinc/00/29/42/345002942.db2.gz GVQYTFRQEBLJJF-RITPCOANSA-N -1 3 159.185 0.164 10 30 ACEEHM C[C@H]1COCC[C@@H]1C(=O)N[O-] 300826868 345002954 /nfs/dbraw/zinc/00/29/54/345002954.db2.gz GVQYTFRQEBLJJF-WDSKDSINSA-N -1 3 159.185 0.164 10 30 ACEEHM C[C@@H]1COCC[C@H]1C(=O)N[O-] 300826865 345003049 /nfs/dbraw/zinc/00/30/49/345003049.db2.gz GVQYTFRQEBLJJF-PHDIDXHHSA-N -1 3 159.185 0.164 10 30 ACEEHM C[C@H]1COCC[C@H]1C(=O)N[O-] 300826863 345003061 /nfs/dbraw/zinc/00/30/61/345003061.db2.gz GVQYTFRQEBLJJF-NTSWFWBYSA-N -1 3 159.185 0.164 10 30 ACEEHM C[C@H](C(=O)N[O-])C1CCOCC1 306187338 345077529 /nfs/dbraw/zinc/07/75/29/345077529.db2.gz BZGDBVOYEBGGBT-LURJTMIESA-N -1 3 173.212 0.555 10 30 ACEEHM [O-]c1csc(NC2=NCCC2)n1 306298591 345179273 /nfs/dbraw/zinc/17/92/73/345179273.db2.gz XWAPUFJSDWEKOM-UHFFFAOYSA-N -1 3 183.236 0.398 10 30 ACEEHM CCOC1CC(C(=O)N[O-])C1 306343965 345218132 /nfs/dbraw/zinc/21/81/32/345218132.db2.gz DEZBMEZDUBMCEZ-UHFFFAOYSA-N -1 3 159.185 0.307 10 30 ACEEHM CC#CCN[C@H]1C=C[C@H](C(=O)[O-])C1 306495402 345368986 /nfs/dbraw/zinc/36/89/86/345368986.db2.gz VJOLVKAXQZGZSW-IUCAKERBSA-N -1 3 179.219 0.629 10 30 ACEEHM CSc1ccnc(/C(N)=N/[O-])n1 306532322 345404312 /nfs/dbraw/zinc/40/43/12/345404312.db2.gz LOURPDWESLSGNA-UHFFFAOYSA-N -1 3 184.224 0.293 10 30 ACEEHM CN([O-])C(=O)c1ccc(N)cn1 306571422 345449086 /nfs/dbraw/zinc/44/90/86/345449086.db2.gz GYEWCNFUMONJMN-UHFFFAOYSA-N -1 3 167.168 0.125 10 30 ACEEHM CNc1nc(C(=O)N(C)[O-])cs1 306832816 345645818 /nfs/dbraw/zinc/64/58/18/345645818.db2.gz MZLQUTKMKOQLDO-UHFFFAOYSA-N -1 3 187.224 0.646 10 30 ACEEHM C#CC(=O)NCc1ncccc1[O-] 307309349 345961742 /nfs/dbraw/zinc/96/17/42/345961742.db2.gz FGWYPHGUHBAYAW-UHFFFAOYSA-N -1 3 176.175 0.037 10 30 ACEEHM C#CCN[C@H]1C=C[C@H](C(=O)[O-])C1 307438211 346040147 /nfs/dbraw/zinc/04/01/47/346040147.db2.gz RLUGBTZIKDVNCX-YUMQZZPRSA-N -1 3 165.192 0.239 10 30 ACEEHM CN([O-])C(=O)c1cncc(Cl)n1 307575177 346123353 /nfs/dbraw/zinc/12/33/53/346123353.db2.gz JKLLJBOZQXMDGV-UHFFFAOYSA-N -1 3 187.586 0.591 10 30 ACEEHM CN/N=C/c1ccc(O)c([O-])c1O 307692074 346186657 /nfs/dbraw/zinc/18/66/57/346186657.db2.gz QXLZTEYFQUBTQC-ONNFQVAWSA-N -1 3 182.179 0.357 10 30 ACEEHM O=C1CN(N=CC2(F)CC2)C(=O)[N-]1 379377739 346510178 /nfs/dbraw/zinc/51/01/78/346510178.db2.gz YRUXTTIDVWBCPW-UHFFFAOYSA-N -1 3 185.158 0.026 10 30 ACEEHM [O-]/N=C1/CCCn2cnnc21 238617070 325633000 /nfs/dbraw/zinc/63/30/00/325633000.db2.gz ITWWFMSKBLWKFB-UITAMQMPSA-N -1 3 152.157 0.250 10 30 ACEEHM O=C1C=N[C@H]([S-])S1 39134604 325601053 /nfs/dbraw/zinc/60/10/53/325601053.db2.gz CLZLWWMCFNJWMN-GSVOUGTGSA-N -1 3 133.197 0.544 10 30 ACEEHM COc1cccc(/C(CN)=N\[O-])c1 103472999 325615973 /nfs/dbraw/zinc/61/59/73/325615973.db2.gz AYQBKVLYVDZEKO-LUAWRHEFSA-N -1 3 180.207 0.832 10 30 ACEEHM Cc1cc(C)c(C(=O)N[O-])c(=O)[nH]1 2547190 342975721 /nfs/dbraw/zinc/97/57/21/342975721.db2.gz MWZATLZXRHYPBX-UHFFFAOYSA-N -1 3 182.179 0.111 10 30 ACEEHM CC1=C/C(=N/[O-])C=CC1=O 5305903 343000868 /nfs/dbraw/zinc/00/08/68/343000868.db2.gz RHJFWUBYCHBQCZ-SOFGYWHQSA-N -1 3 137.138 0.902 10 30 ACEEHM Cc1c([N+](=O)[O-])c(C/C=N/[O-])nn1C 15923414 343043240 /nfs/dbraw/zinc/04/32/40/343043240.db2.gz PHWBRZCEXLJVMI-XBXARRHUSA-N -1 3 198.182 0.639 10 30 ACEEHM CC1=CC(=O)C=C/C1=N\[O-] 18099630 343047807 /nfs/dbraw/zinc/04/78/07/343047807.db2.gz MSDYBZSZDFKGIH-BQYQJAHWSA-N -1 3 137.138 0.902 10 30 ACEEHM CC(C)[C@@H](NCCC#N)C(=O)[O-] 22055190 343077994 /nfs/dbraw/zinc/07/79/94/343077994.db2.gz RXNXODTWPQTIHO-SSDOTTSWSA-N -1 3 170.212 0.599 10 30 in-vitro ACEEHM N#CCC(=O)[N-]C(=O)c1ccccc1 34386121 343117955 /nfs/dbraw/zinc/11/79/55/343117955.db2.gz RDBHOKGXNAUEEA-UHFFFAOYSA-N -1 3 188.186 0.857 10 30 ACEEHM CC(C)N(C)CC#CC(=O)[O-] 34617757 343123479 /nfs/dbraw/zinc/12/34/79/343123479.db2.gz GIBFDJDSTLZPCR-UHFFFAOYSA-N -1 3 155.197 0.415 10 30 ACEEHM C/C(=N\[O-])c1ccncn1 39052319 343193989 /nfs/dbraw/zinc/19/39/89/343193989.db2.gz HXPUWBNEPKGXKL-WEVVVXLNSA-N -1 3 137.142 0.675 10 30 ACEEHM Cc1nc(C(=O)N[O-])cs1 39065214 343195846 /nfs/dbraw/zinc/19/58/46/343195846.db2.gz TWZJLISQHNCEJD-UHFFFAOYSA-N -1 3 158.182 0.571 10 30 ACEEHM Cc1cccnc1C(=O)N[O-] 39064792 343195893 /nfs/dbraw/zinc/19/58/93/343195893.db2.gz NLPZOYIVSMAHLA-UHFFFAOYSA-N -1 3 152.153 0.509 10 30 ACEEHM CN/N=C\c1ccc(OC)cc1[O-] 39090035 343198006 /nfs/dbraw/zinc/19/80/06/343198006.db2.gz QCRJHUMZJNVMGI-WDZFZDKYSA-N -1 3 180.207 0.954 10 30 ACEEHM CCc1nc2c([n-]1)C(=O)C=CC2=O 39132881 343203313 /nfs/dbraw/zinc/20/33/13/343203313.db2.gz PIAXBQCTQXLBFH-UHFFFAOYSA-N -1 3 176.175 0.907 10 30 ACEEHM C=CCOC(=O)N[O-] 39147350 343204822 /nfs/dbraw/zinc/20/48/22/343204822.db2.gz KCMAZEFWVCPBNJ-UHFFFAOYSA-N -1 3 117.104 0.288 10 30 ACEEHM Cc1ccc(OCC(=O)N[O-])cc1 41201539 343231829 /nfs/dbraw/zinc/23/18/29/343231829.db2.gz ROCWONVWEMBXNL-UHFFFAOYSA-N -1 3 181.191 0.879 10 30 ACEEHM C[C@H](/C(N)=N/[O-])n1cc(Cl)cn1 43516420 343253947 /nfs/dbraw/zinc/25/39/47/343253947.db2.gz MPHNURJKRCXRLG-SCSAIBSYSA-N -1 3 188.618 0.844 10 30 ACEEHM N#CCS(=O)(=O)[N-]c1ccccc1 44509324 343267038 /nfs/dbraw/zinc/26/70/38/343267038.db2.gz OKTGTRHUAZTWAI-UHFFFAOYSA-N -1 3 196.231 0.952 10 30 ACEEHM CC[C@H](C)[C@@H](NCCC#N)C(=O)[O-] 48544812 343274440 /nfs/dbraw/zinc/27/44/40/343274440.db2.gz SYLKPFKVJHIHES-JGVFFNPUSA-N -1 3 184.239 0.989 10 30 ACEEHM CC[C@H](C)[C@H](NCCC#N)C(=O)[O-] 48544808 343274727 /nfs/dbraw/zinc/27/47/27/343274727.db2.gz SYLKPFKVJHIHES-YUMQZZPRSA-N -1 3 184.239 0.989 10 30 ACEEHM Cc1ccc([N+](=O)[O-])cc1/C(N)=N/[O-] 50441154 343283175 /nfs/dbraw/zinc/28/31/75/343283175.db2.gz FLSLRLIYAVKXKU-UHFFFAOYSA-N -1 3 195.178 0.998 10 30 ACEEHM Cc1ccc(/C(N)=N/O)c([O-])c1 51581026 343289897 /nfs/dbraw/zinc/28/98/97/343289897.db2.gz YQALYHUGNCUTPU-UHFFFAOYSA-N -1 3 166.180 0.795 10 30 ACEEHM CCSc1nccnc1/C(N)=N/[O-] 54396340 343322574 /nfs/dbraw/zinc/32/25/74/343322574.db2.gz MZRLCDPKIHNLRX-UHFFFAOYSA-N -1 3 198.251 0.683 10 30 ACEEHM CC(C)Oc1nccnc1/C(N)=N/[O-] 54381845 343322635 /nfs/dbraw/zinc/32/26/35/343322635.db2.gz AZRBRTOZJSTTDN-UHFFFAOYSA-N -1 3 196.210 0.358 10 30 ACEEHM CSc1nccnc1/C(N)=N/[O-] 54396404 343322793 /nfs/dbraw/zinc/32/27/93/343322793.db2.gz PNPIFEJTZXZWRA-UHFFFAOYSA-N -1 3 184.224 0.293 10 30 ACEEHM CN/N=C/c1ccccc1[O-] 59167473 343342739 /nfs/dbraw/zinc/34/27/39/343342739.db2.gz HIEKCPQUPDHLSZ-UXBLZVDNSA-N -1 3 150.181 0.946 10 30 ACEEHM CN(C)/N=C/c1ccc(O)cc1[O-] 59370906 343344502 /nfs/dbraw/zinc/34/45/02/343344502.db2.gz NZEWGQRRXGJJCS-UXBLZVDNSA-N -1 3 180.207 0.993 10 30 ACEEHM COCc1nc(CC#N)n[n-]1 59816372 343348008 /nfs/dbraw/zinc/34/80/08/343348008.db2.gz UHTKAKTXASKYTB-UHFFFAOYSA-N -1 3 152.157 0.017 10 30 ACEEHM COCc1nnc(CC#N)[n-]1 59816372 343348010 /nfs/dbraw/zinc/34/80/10/343348010.db2.gz UHTKAKTXASKYTB-UHFFFAOYSA-N -1 3 152.157 0.017 10 30 ACEEHM COCc1n[n-]c(CC#N)n1 59816372 343348011 /nfs/dbraw/zinc/34/80/11/343348011.db2.gz UHTKAKTXASKYTB-UHFFFAOYSA-N -1 3 152.157 0.017 10 30 ACEEHM O=C(Cc1ccc[nH]1)N[O-] 60228127 343351854 /nfs/dbraw/zinc/35/18/54/343351854.db2.gz NDSWJCZVDHZEFG-UHFFFAOYSA-N -1 3 140.142 0.063 10 30 ACEEHM CC(C)Cn1cnc(/C(N)=N/[O-])n1 61843677 343365284 /nfs/dbraw/zinc/36/52/84/343365284.db2.gz WAULHQBSYKDRFS-UHFFFAOYSA-N -1 3 183.215 0.029 10 30 ACEEHM O=C(N[O-])[C@@H]1Cc2ccccc2N1 69635509 343429014 /nfs/dbraw/zinc/42/90/14/343429014.db2.gz QIOAQUAFLRZYAY-QMMMGPOBSA-N -1 3 178.191 0.529 10 30 ACEEHM Nc1ccc(CC(=O)N[O-])cc1 69635472 343429237 /nfs/dbraw/zinc/42/92/37/343429237.db2.gz UXKQXDIMJQRCRX-UHFFFAOYSA-N -1 3 166.180 0.317 10 30 ACEEHM O=C(CNc1ccccc1)N[O-] 69635382 343429329 /nfs/dbraw/zinc/42/93/29/343429329.db2.gz XAKNTJATDGXKFC-UHFFFAOYSA-N -1 3 166.180 0.604 10 30 ACEEHM C[C@](N)(C(=O)N[O-])c1ccccc1 69635561 343429721 /nfs/dbraw/zinc/42/97/21/343429721.db2.gz MUNIPJPCNYMERJ-SECBINFHSA-N -1 3 180.207 0.366 10 30 ACEEHM C[C@@](N)(C(=O)N[O-])c1ccccc1 69635562 343429863 /nfs/dbraw/zinc/42/98/63/343429863.db2.gz MUNIPJPCNYMERJ-VIFPVBQESA-N -1 3 180.207 0.366 10 30 ACEEHM CC(C)[C@@H](C)C(=O)N[O-] 69687264 343434560 /nfs/dbraw/zinc/43/45/60/343434560.db2.gz YXOZSTRHLBEUAC-RXMQYKEDSA-N -1 3 131.175 0.784 10 30 ACEEHM CC(C)[C@H](C)C(=O)N[O-] 69687267 343434664 /nfs/dbraw/zinc/43/46/64/343434664.db2.gz YXOZSTRHLBEUAC-YFKPBYRVSA-N -1 3 131.175 0.784 10 30 ACEEHM CSCc1nnc(CC#N)[n-]1 70584244 343497333 /nfs/dbraw/zinc/49/73/33/343497333.db2.gz CUPBHANPUAPLTR-UHFFFAOYSA-N -1 3 168.225 0.734 10 30 ACEEHM CSCc1n[n-]c(CC#N)n1 70584244 343497334 /nfs/dbraw/zinc/49/73/34/343497334.db2.gz CUPBHANPUAPLTR-UHFFFAOYSA-N -1 3 168.225 0.734 10 30 ACEEHM CCC1(CC)C(=O)[N-]C(=O)N1CC#N 70064831 343473042 /nfs/dbraw/zinc/47/30/42/343473042.db2.gz XPYZYRLSPVJGEI-UHFFFAOYSA-N -1 3 195.222 0.621 10 30 ACEEHM N#CCN1C(=O)[N-]C(=O)C12CCCC2 70064849 343473217 /nfs/dbraw/zinc/47/32/17/343473217.db2.gz UTXTZELQLZQRCF-UHFFFAOYSA-N -1 3 193.206 0.375 10 30 ACEEHM CC[C@]1(C)C(=O)[N-]C(=O)N1CC#N 70064791 343473242 /nfs/dbraw/zinc/47/32/42/343473242.db2.gz BNSNGCYJXQGNCX-MRVPVSSYSA-N -1 3 181.195 0.230 10 30 ACEEHM CC[C@@]1(C)C(=O)[N-]C(=O)N1CC#N 70064792 343473288 /nfs/dbraw/zinc/47/32/88/343473288.db2.gz BNSNGCYJXQGNCX-QMMMGPOBSA-N -1 3 181.195 0.230 10 30 ACEEHM O=C(N[O-])[C@@H]1COc2ccccc2C1 70152331 343475050 /nfs/dbraw/zinc/47/50/50/343475050.db2.gz ICOLJSYHYIKJNP-QMMMGPOBSA-N -1 3 193.202 0.743 10 30 ACEEHM O=C(N[O-])[C@H]1COc2ccccc2C1 70152333 343475278 /nfs/dbraw/zinc/47/52/78/343475278.db2.gz ICOLJSYHYIKJNP-MRVPVSSYSA-N -1 3 193.202 0.743 10 30 ACEEHM CSCCC(=O)N[O-] 70186852 343477736 /nfs/dbraw/zinc/47/77/36/343477736.db2.gz OYCWJJKTVHKQBW-UHFFFAOYSA-N -1 3 135.188 0.245 10 30 ACEEHM C=CCN1CC(C(=O)[O-])C1 70569579 343494362 /nfs/dbraw/zinc/49/43/62/343494362.db2.gz HNPIFTVAOJASNA-UHFFFAOYSA-N -1 3 141.170 0.189 10 30 ACEEHM C=C(C)CN1CC(C(=O)[O-])C1 70569826 343494448 /nfs/dbraw/zinc/49/44/48/343494448.db2.gz UENDJNYDCQVIJX-UHFFFAOYSA-N -1 3 155.197 0.579 10 30 ACEEHM C#CCCN1CC(C(=O)[O-])C1 70569544 343494488 /nfs/dbraw/zinc/49/44/88/343494488.db2.gz MPKZNXWYTBVSEC-UHFFFAOYSA-N -1 3 153.181 0.026 10 30 ACEEHM C=C[C@@H](C)N1CC(C(=O)[O-])C1 70569723 343494534 /nfs/dbraw/zinc/49/45/34/343494534.db2.gz URCSENRAQXCCJV-ZCFIWIBFSA-N -1 3 155.197 0.577 10 30 ACEEHM C=C[C@H](C)N1CC(C(=O)[O-])C1 70569722 343494548 /nfs/dbraw/zinc/49/45/48/343494548.db2.gz URCSENRAQXCCJV-LURJTMIESA-N -1 3 155.197 0.577 10 30 ACEEHM N#CCc1n[n-]c(-c2ccncn2)n1 70584219 343496372 /nfs/dbraw/zinc/49/63/72/343496372.db2.gz FHNYALLGXCAMFZ-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1nnc(-c2ccncn2)[n-]1 70584219 343496374 /nfs/dbraw/zinc/49/63/74/343496374.db2.gz FHNYALLGXCAMFZ-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1nc(-c2ccncn2)n[n-]1 70584219 343496376 /nfs/dbraw/zinc/49/63/76/343496376.db2.gz FHNYALLGXCAMFZ-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1n[n-]c(-c2ncccn2)n1 70584223 343497039 /nfs/dbraw/zinc/49/70/39/343497039.db2.gz DJJLLOHKUOUCEX-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM N#CCc1nnc(-c2ncccn2)[n-]1 70584223 343497040 /nfs/dbraw/zinc/49/70/40/343497040.db2.gz DJJLLOHKUOUCEX-UHFFFAOYSA-N -1 3 186.178 0.328 10 30 ACEEHM CSCc1nc(CC#N)n[n-]1 70584244 343497336 /nfs/dbraw/zinc/49/73/36/343497336.db2.gz CUPBHANPUAPLTR-UHFFFAOYSA-N -1 3 168.225 0.734 10 30 ACEEHM N#CCc1nc(CC(F)(F)F)n[n-]1 70584250 343497389 /nfs/dbraw/zinc/49/73/89/343497389.db2.gz UFYWNVIKAFTQAQ-UHFFFAOYSA-N -1 3 190.128 0.976 10 30 ACEEHM CC#CCN1CCC[C@]1(C)C(=O)[O-] 70618073 343503956 /nfs/dbraw/zinc/50/39/56/343503956.db2.gz KTNDTWMILDLQCL-SNVBAGLBSA-N -1 3 181.235 0.949 10 30 ACEEHM C#CCN1CCC[C@]1(C)C(=O)[O-] 70618234 343504041 /nfs/dbraw/zinc/50/40/41/343504041.db2.gz YEPDKCSBCBMVPP-SECBINFHSA-N -1 3 167.208 0.559 10 30 ACEEHM C[C@]1(C(=O)[O-])CCCN1CCC#N 70618216 343504125 /nfs/dbraw/zinc/50/41/25/343504125.db2.gz QCZDPMULZKTKOD-SECBINFHSA-N -1 3 182.223 0.839 10 30 ACEEHM C[C@@]1(C(=O)[O-])CCCN1CCC#N 70618217 343504202 /nfs/dbraw/zinc/50/42/02/343504202.db2.gz QCZDPMULZKTKOD-VIFPVBQESA-N -1 3 182.223 0.839 10 30 ACEEHM C#CCN[C@@]1(C(=O)[O-])CC[C@H](C)C1 70764105 343529118 /nfs/dbraw/zinc/52/91/18/343529118.db2.gz NDXAYGZKOWUBDP-WPRPVWTQSA-N -1 3 181.235 0.853 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CC[C@H](C)C1 70764103 343529215 /nfs/dbraw/zinc/52/92/15/343529215.db2.gz NDXAYGZKOWUBDP-WCBMZHEXSA-N -1 3 181.235 0.853 10 30 ACEEHM C#CCN[C@]1(C(=O)[O-])CC[C@@H](C)C1 70764102 343529262 /nfs/dbraw/zinc/52/92/62/343529262.db2.gz NDXAYGZKOWUBDP-PSASIEDQSA-N -1 3 181.235 0.853 10 30 ACEEHM CC(C#N)=C([O-])c1cnn(C)c1 82404658 343601843 /nfs/dbraw/zinc/60/18/43/343601843.db2.gz ZGGBWGUTXCIHJH-ZCFIWIBFSA-N -1 3 163.180 0.762 10 30 ACEEHM C=CCCCOC[C@H](N)C(=O)[O-] 85847894 343647555 /nfs/dbraw/zinc/64/75/55/343647555.db2.gz NOJLQTHILHAHLS-ZETCQYMHSA-N -1 3 173.212 0.381 10 30 ACEEHM CC(=O)[N-]C1=NN=C(C)[C@H](C)N1O 95923813 343690210 /nfs/dbraw/zinc/69/02/10/343690210.db2.gz CXDFGSXJTJMBED-YFKPBYRVSA-N -1 3 184.199 0.788 10 30 ACEEHM CC1=C/C(=N\[O-])C=CC1=O 100381261 343716201 /nfs/dbraw/zinc/71/62/01/343716201.db2.gz RHJFWUBYCHBQCZ-VURMDHGXSA-N -1 3 137.138 0.902 10 30 ACEEHM NCC#Cc1cccc(C(=O)[O-])c1 116829146 343770779 /nfs/dbraw/zinc/77/07/79/343770779.db2.gz OYXCMFRBUMAUBD-UHFFFAOYSA-N -1 3 175.187 0.695 10 30 ACEEHM NCC#Cc1ccccc1C(=O)[O-] 116829148 343770824 /nfs/dbraw/zinc/77/08/24/343770824.db2.gz NAAOELIQWKCSHY-UHFFFAOYSA-N -1 3 175.187 0.695 10 30 ACEEHM CC(C)=CC(=O)c1cnn[n-]1 127379112 343811235 /nfs/dbraw/zinc/81/12/35/343811235.db2.gz AZKNREJHJUCFOV-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM CC(C)=CC(=O)c1c[n-]nn1 127379112 343811236 /nfs/dbraw/zinc/81/12/36/343811236.db2.gz AZKNREJHJUCFOV-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM CC(C)=CC(=O)c1cn[n-]n1 127379112 343811239 /nfs/dbraw/zinc/81/12/39/343811239.db2.gz AZKNREJHJUCFOV-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM C#CC[C@H](Nc1ccncc1)C(=O)[O-] 127566990 343813941 /nfs/dbraw/zinc/81/39/41/343813941.db2.gz XOQPFGKOSDSSJP-VIFPVBQESA-N -1 3 190.202 0.970 10 30 ACEEHM C#CCN1CCCC[C@@]1(C)C(=O)[O-] 127641527 343816438 /nfs/dbraw/zinc/81/64/38/343816438.db2.gz CQLJQGVDHPJWIQ-JTQLQIEISA-N -1 3 181.235 0.949 10 30 ACEEHM C#CCN1CCCC[C@]1(C)C(=O)[O-] 127641299 343816548 /nfs/dbraw/zinc/81/65/48/343816548.db2.gz CQLJQGVDHPJWIQ-SNVBAGLBSA-N -1 3 181.235 0.949 10 30 ACEEHM CC(C#N)=C([O-])c1ncccn1 130044189 343861218 /nfs/dbraw/zinc/86/12/18/343861218.db2.gz BCXNHSLPEHHWGV-LURJTMIESA-N -1 3 161.164 0.819 10 30 ACEEHM CC(C#N)=C([O-])c1ncccn1 130044432 343861330 /nfs/dbraw/zinc/86/13/30/343861330.db2.gz BCXNHSLPEHHWGV-ZCFIWIBFSA-N -1 3 161.164 0.819 10 30 ACEEHM C#CCN1CC([C@H](C)C(=O)[O-])C1 130179384 343863861 /nfs/dbraw/zinc/86/38/61/343863861.db2.gz MVQSSLGZYPQSAX-ZETCQYMHSA-N -1 3 167.208 0.272 10 30 ACEEHM C#CCN1CC([C@@H](C)C(=O)[O-])C1 130179612 343864011 /nfs/dbraw/zinc/86/40/11/343864011.db2.gz MVQSSLGZYPQSAX-SSDOTTSWSA-N -1 3 167.208 0.272 10 30 ACEEHM Cc1[n-]n(CCC#N)c(=O)c1N 130775354 343875192 /nfs/dbraw/zinc/87/51/92/343875192.db2.gz OVZBVIGRVLTNNY-UHFFFAOYSA-N -1 3 166.184 0.393 10 30 ACEEHM N[C@H](C(=O)N[O-])c1cccs1 134041891 343932276 /nfs/dbraw/zinc/93/22/76/343932276.db2.gz MUTJVIKKBLVXJF-YFKPBYRVSA-N -1 3 172.209 0.253 10 30 ACEEHM N[C@@H](C(=O)N[O-])c1cccs1 134042093 343932412 /nfs/dbraw/zinc/93/24/12/343932412.db2.gz MUTJVIKKBLVXJF-RXMQYKEDSA-N -1 3 172.209 0.253 10 30 ACEEHM CC(=O)C(C#N)=C(C)[O-] 138171589 343988420 /nfs/dbraw/zinc/98/84/20/343988420.db2.gz ORMIKPSLLOLDGT-UHFFFAOYSA-N -1 3 125.127 0.304 10 30 ACEEHM O=C(N[O-])c1cncs1 139712629 343995960 /nfs/dbraw/zinc/99/59/60/343995960.db2.gz DJSTVAGEAPNZAE-UHFFFAOYSA-N -1 3 144.155 0.262 10 30 ACEEHM CS(=O)(=O)[N-]c1ccc(C#N)nc1 141819112 344008195 /nfs/dbraw/zinc/00/81/95/344008195.db2.gz ACCSXRXZMLFNEY-UHFFFAOYSA-N -1 3 197.219 0.325 10 30 ACEEHM N/N=C/c1ncccc1[O-] 143011431 344016103 /nfs/dbraw/zinc/01/61/03/344016103.db2.gz UYEZRPUWZTZOQA-RUDMXATFSA-N -1 3 137.142 0.080 10 30 ACEEHM O=C1NCCCCC1([S-])S 144066411 344024038 /nfs/dbraw/zinc/02/40/38/344024038.db2.gz FNUDNVBBERZPJJ-UHFFFAOYSA-N -1 3 177.294 0.842 10 30 ACEEHM N#Cc1ccccc1S(=O)(=O)[N-]O 145638347 344035008 /nfs/dbraw/zinc/03/50/08/344035008.db2.gz RMRNLOFQVMCESZ-UHFFFAOYSA-N -1 3 198.203 0.226 10 30 ACEEHM COc1[n-]c(C)cc(=O)c1C#N 147906410 344045490 /nfs/dbraw/zinc/04/54/90/344045490.db2.gz ODNUPOLDRAMXCJ-UHFFFAOYSA-N -1 3 164.164 0.976 10 30 ACEEHM O=C(CCc1ccccc1O)N[O-] 148749486 344058229 /nfs/dbraw/zinc/05/82/29/344058229.db2.gz KEOQNYZLUGDITC-UHFFFAOYSA-N -1 3 181.191 0.830 10 30 ACEEHM COc1cccc([O-])c1C(=O)NO 149589351 344068006 /nfs/dbraw/zinc/06/80/06/344068006.db2.gz VLOKDNVDJOFPNO-UHFFFAOYSA-N -1 3 183.163 0.520 10 30 ACEEHM CC[C@@H]1C[C@@H]1C(=O)N[O-] 149641799 344068984 /nfs/dbraw/zinc/06/89/84/344068984.db2.gz ZSKIPSAJHVOETF-UHNVWZDZSA-N -1 3 129.159 0.538 10 30 ACEEHM CN([O-])C(=O)[C@@H](N)C(C)(C)C 149819161 344072366 /nfs/dbraw/zinc/07/23/66/344072366.db2.gz BYUQCQJZMBVQRE-RXMQYKEDSA-N -1 3 160.217 0.207 10 30 ACEEHM CCN(CC)CC#CC(=O)[O-] 149862353 344072649 /nfs/dbraw/zinc/07/26/49/344072649.db2.gz AQGUXMZRFQRDSI-UHFFFAOYSA-N -1 3 155.197 0.416 10 30 ACEEHM CO/N=C/c1ccc(O)c([O-])c1O 150017237 344075658 /nfs/dbraw/zinc/07/56/58/344075658.db2.gz KIKZYEUSIKHTIP-RUDMXATFSA-N -1 3 183.163 0.784 10 30 ACEEHM Nc1ccc(C2(C(=O)N[O-])CC2)cc1 157795838 344114486 /nfs/dbraw/zinc/11/44/86/344114486.db2.gz FPHPLGOOCYPNKB-UHFFFAOYSA-N -1 3 192.218 0.806 10 30 ACEEHM Cc1nc(C)c(C(=O)N[O-])o1 159471933 344145670 /nfs/dbraw/zinc/14/56/70/344145670.db2.gz CZRNZAQZCXZHNI-UHFFFAOYSA-N -1 3 156.141 0.410 10 30 ACEEHM O=C(C1=COCCC1)c1cnn[n-]1 160027345 344157413 /nfs/dbraw/zinc/15/74/13/344157413.db2.gz ITNKGWOQLWSVSD-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM O=C(C1=COCCC1)c1c[n-]nn1 160027345 344157416 /nfs/dbraw/zinc/15/74/16/344157416.db2.gz ITNKGWOQLWSVSD-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM O=C(C1=COCCC1)c1cn[n-]n1 160027345 344157418 /nfs/dbraw/zinc/15/74/18/344157418.db2.gz ITNKGWOQLWSVSD-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM C[C@@]1(C(=O)N[O-])CCCS1 162523397 344209540 /nfs/dbraw/zinc/20/95/40/344209540.db2.gz OOKVDVOBKGGTEP-LURJTMIESA-N -1 3 161.226 0.778 10 30 ACEEHM CC#CCCN1CC(C(=O)[O-])C1 161406292 344190808 /nfs/dbraw/zinc/19/08/08/344190808.db2.gz MMFKYERKGKNGJQ-UHFFFAOYSA-N -1 3 167.208 0.416 10 30 ACEEHM C[C@]1(C(=O)N[O-])CCCS1 162523300 344209524 /nfs/dbraw/zinc/20/95/24/344209524.db2.gz OOKVDVOBKGGTEP-ZCFIWIBFSA-N -1 3 161.226 0.778 10 30 ACEEHM C[C@@H](C(=O)N[O-])C1CC1 163600329 344225626 /nfs/dbraw/zinc/22/56/26/344225626.db2.gz WZZNOIXWZHBELP-SCSAIBSYSA-N -1 3 129.159 0.538 10 30 ACEEHM C[C@H](C(=O)N[O-])C1CC1 163600201 344225776 /nfs/dbraw/zinc/22/57/76/344225776.db2.gz WZZNOIXWZHBELP-BYPYZUCNSA-N -1 3 129.159 0.538 10 30 ACEEHM C#CCNc1cc(=O)[n-]c(C)n1 165797248 344269691 /nfs/dbraw/zinc/26/96/91/344269691.db2.gz PZJRTRCXIRNLKG-UHFFFAOYSA-N -1 3 163.180 0.536 10 30 ACEEHM C#CCNc1cc(=O)[n-]c(CC)n1 165796703 344269842 /nfs/dbraw/zinc/26/98/42/344269842.db2.gz FILNIDDDZHQAKP-UHFFFAOYSA-N -1 3 177.207 0.377 10 30 ACEEHM C=CCNc1cc(=O)[n-]cn1 165795876 344269900 /nfs/dbraw/zinc/26/99/00/344269900.db2.gz DWNBJTICWQRWCV-UHFFFAOYSA-N -1 3 151.169 0.368 10 30 ACEEHM C=C(Cl)CNc1cc(=O)[n-]cn1 165899936 344272312 /nfs/dbraw/zinc/27/23/12/344272312.db2.gz PIHNLUIUHUYVGM-UHFFFAOYSA-N -1 3 185.614 0.934 10 30 ACEEHM C=CC[C@@H](C)Nc1nc[n-]c(=O)c1N 165908390 344272380 /nfs/dbraw/zinc/27/23/80/344272380.db2.gz QBOAWTMBGIZEEY-ZCFIWIBFSA-N -1 3 194.238 0.729 10 30 ACEEHM C=CC[C@H](C)Nc1nc[n-]c(=O)c1N 165908261 344272396 /nfs/dbraw/zinc/27/23/96/344272396.db2.gz QBOAWTMBGIZEEY-LURJTMIESA-N -1 3 194.238 0.729 10 30 ACEEHM CC#CCNc1cc(=O)[n-]c(C)n1 165899113 344272494 /nfs/dbraw/zinc/27/24/94/344272494.db2.gz NANBKEDVUODSQP-UHFFFAOYSA-N -1 3 177.207 0.926 10 30 ACEEHM CC#CCNc1cc(=O)[n-]cn1 165898580 344272515 /nfs/dbraw/zinc/27/25/15/344272515.db2.gz GHUKVDJCYAOODY-UHFFFAOYSA-N -1 3 163.180 0.205 10 30 ACEEHM C#C[C@H](C)Nc1cc(=O)[n-]c(CC)n1 165975769 344272716 /nfs/dbraw/zinc/27/27/16/344272716.db2.gz WHERKYGHCSNXOA-ZETCQYMHSA-N -1 3 191.234 0.766 10 30 ACEEHM C#C[C@H](C)Nc1cc(=O)[n-]cn1 165976020 344272802 /nfs/dbraw/zinc/27/28/02/344272802.db2.gz KPRBRANUPZONDL-LURJTMIESA-N -1 3 163.180 0.204 10 30 ACEEHM CC#CCCNc1cc(=O)[n-]cn1 165974455 344272928 /nfs/dbraw/zinc/27/29/28/344272928.db2.gz ALFWPKDTOAOFFX-UHFFFAOYSA-N -1 3 177.207 0.595 10 30 ACEEHM C#C[C@@H](C)Nc1cc(=O)[n-]c(CC)n1 165975889 344272935 /nfs/dbraw/zinc/27/29/35/344272935.db2.gz WHERKYGHCSNXOA-SSDOTTSWSA-N -1 3 191.234 0.766 10 30 ACEEHM C#C[C@@H](C)Nc1cc(=O)[n-]c(C)n1 165977137 344273124 /nfs/dbraw/zinc/27/31/24/344273124.db2.gz UPJLCKSWRVWHOQ-ZCFIWIBFSA-N -1 3 177.207 0.924 10 30 ACEEHM C#C[C@H](C)Nc1cc(=O)[n-]c(C)n1 165977021 344273365 /nfs/dbraw/zinc/27/33/65/344273365.db2.gz UPJLCKSWRVWHOQ-LURJTMIESA-N -1 3 177.207 0.924 10 30 ACEEHM C#C[C@@H](C)Nc1cc(=O)[n-]cn1 165976135 344273419 /nfs/dbraw/zinc/27/34/19/344273419.db2.gz KPRBRANUPZONDL-ZCFIWIBFSA-N -1 3 163.180 0.204 10 30 ACEEHM N/C(=N/[O-])c1ncccc1Cl 166153643 344275390 /nfs/dbraw/zinc/27/53/90/344275390.db2.gz WRZIBYHGXHPRJT-UHFFFAOYSA-N -1 3 171.587 0.830 10 30 ACEEHM [N-]=[N+]=Nc1cc(=O)[n-]cn1 166541375 344283946 /nfs/dbraw/zinc/28/39/46/344283946.db2.gz BMSXSLOXVRENPB-UHFFFAOYSA-N -1 3 137.102 0.712 10 30 ACEEHM [N-]=[N+]=Nc1nc[n-]c(=O)c1N 166541895 344284643 /nfs/dbraw/zinc/28/46/43/344284643.db2.gz PMUFDCZOFGILPO-UHFFFAOYSA-N -1 3 152.117 0.294 10 30 ACEEHM C#C[C@@H](C)[N-]S(=O)(=O)C(F)F 167047810 344296395 /nfs/dbraw/zinc/29/63/95/344296395.db2.gz GWWYIQRILIHZHK-SCSAIBSYSA-N -1 3 183.179 0.150 10 30 ACEEHM C#C[C@H](C)[N-]S(=O)(=O)C(F)F 167047712 344296587 /nfs/dbraw/zinc/29/65/87/344296587.db2.gz GWWYIQRILIHZHK-BYPYZUCNSA-N -1 3 183.179 0.150 10 30 ACEEHM O=C(C1=CCCCO1)c1nc[n-]n1 167513270 344307176 /nfs/dbraw/zinc/30/71/76/344307176.db2.gz GNNLZNJOUIESLP-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM O=C(C1=CCCCO1)c1cnn[n-]1 167521022 344307341 /nfs/dbraw/zinc/30/73/41/344307341.db2.gz AIMLSQHTSQKFKZ-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM O=C(C1=CCCCO1)c1c[n-]nn1 167521022 344307343 /nfs/dbraw/zinc/30/73/43/344307343.db2.gz AIMLSQHTSQKFKZ-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM O=C(C1=CCCCO1)c1cn[n-]n1 167521022 344307345 /nfs/dbraw/zinc/30/73/45/344307345.db2.gz AIMLSQHTSQKFKZ-UHFFFAOYSA-N -1 3 179.179 0.682 10 30 ACEEHM C=C(C)CNc1cc(=O)[n-]cn1 167628481 344309712 /nfs/dbraw/zinc/30/97/12/344309712.db2.gz LSOJGYYFROCDQI-UHFFFAOYSA-N -1 3 165.196 0.758 10 30 ACEEHM Nc1cccc(CCC(=O)N[O-])c1 167627057 344309722 /nfs/dbraw/zinc/30/97/22/344309722.db2.gz ZIGIVPLGVYWFDK-UHFFFAOYSA-N -1 3 180.207 0.707 10 30 ACEEHM C=C(C)CNc1nc[n-]c(=O)c1N 167615777 344309855 /nfs/dbraw/zinc/30/98/55/344309855.db2.gz HYHAVOCFNDEUDR-UHFFFAOYSA-N -1 3 180.211 0.340 10 30 ACEEHM C=C(C)Cn1c(=O)[n-][nH]c1=S 167683079 344311023 /nfs/dbraw/zinc/31/10/23/344311023.db2.gz ZXCCPNZWECMDGG-UHFFFAOYSA-N -1 3 171.225 0.436 10 30 ACEEHM C=C(C)CN1CC(=O)[N-]C1=O 167713356 344312464 /nfs/dbraw/zinc/31/24/64/344312464.db2.gz WHXXQDPNDYVZLK-UHFFFAOYSA-N -1 3 154.169 0.114 10 30 ACEEHM O=C(C1=CCCO1)c1nc[n-]n1 168094714 344320912 /nfs/dbraw/zinc/32/09/12/344320912.db2.gz IQVSPLLZXZPCOI-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C(C1=CCCO1)c1cnn[n-]1 168105716 344320945 /nfs/dbraw/zinc/32/09/45/344320945.db2.gz OSRULLCMWQZNKL-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C(C1=CCCO1)c1c[n-]nn1 168105716 344320947 /nfs/dbraw/zinc/32/09/47/344320947.db2.gz OSRULLCMWQZNKL-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C(C1=CCCO1)c1cn[n-]n1 168105716 344320948 /nfs/dbraw/zinc/32/09/48/344320948.db2.gz OSRULLCMWQZNKL-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C1C=COC(=C[O-])C1=O 168503222 344332069 /nfs/dbraw/zinc/33/20/69/344332069.db2.gz LNKBXCDOIDEDQK-HWKANZROSA-N -1 3 140.094 0.068 10 30 ACEEHM O=Cc1occc(=O)c1[O-] 168503222 344332071 /nfs/dbraw/zinc/33/20/71/344332071.db2.gz LNKBXCDOIDEDQK-HWKANZROSA-N -1 3 140.094 0.068 10 30 ACEEHM CC(C#N)=C([O-])c1nccn1C 168755012 344336072 /nfs/dbraw/zinc/33/60/72/344336072.db2.gz UOLOKFKZEBETPQ-LURJTMIESA-N -1 3 163.180 0.762 10 30 ACEEHM CC(C#N)=C([O-])c1nccn1C 168755096 344336426 /nfs/dbraw/zinc/33/64/26/344336426.db2.gz UOLOKFKZEBETPQ-ZCFIWIBFSA-N -1 3 163.180 0.762 10 30 ACEEHM Cn1cc(C([O-])=C(C#N)C#N)cn1 168761522 344336445 /nfs/dbraw/zinc/33/64/45/344336445.db2.gz QLQDSRZIZPVERU-UHFFFAOYSA-N -1 3 174.163 0.266 10 30 ACEEHM C=CCCn1c(=O)[n-][nH]c1=S 168955872 344341097 /nfs/dbraw/zinc/34/10/97/344341097.db2.gz XHYPBGMVIZWIBC-UHFFFAOYSA-N -1 3 171.225 0.436 10 30 ACEEHM CCc1[n-]n(CCC#N)c(=O)c1N 169090571 344344633 /nfs/dbraw/zinc/34/46/33/344344633.db2.gz RGXRQZSXFJISBV-UHFFFAOYSA-N -1 3 180.211 0.647 10 30 ACEEHM N#CCCn1[n-]c(C2CC2)c(N)c1=O 169090854 344344729 /nfs/dbraw/zinc/34/47/29/344344729.db2.gz ATYOLDZUIWIFRI-UHFFFAOYSA-N -1 3 192.222 0.962 10 30 ACEEHM C#CCN1CCC[C@]1(CC)C(=O)[O-] 215643741 344390753 /nfs/dbraw/zinc/39/07/53/344390753.db2.gz HXBFZHQXMBFAQZ-SNVBAGLBSA-N -1 3 181.235 0.949 10 30 ACEEHM C#CC[N-]C(=O)C(F)F 217866280 344407085 /nfs/dbraw/zinc/40/70/85/344407085.db2.gz VYORQFZEPSUZHI-UHFFFAOYSA-N -1 3 133.097 0.001 10 30 ACEEHM C[C@H]1CCC[C@H]1C(=O)N[O-] 218109526 344409771 /nfs/dbraw/zinc/40/97/71/344409771.db2.gz BLEFKJFJTOTXIF-NTSWFWBYSA-N -1 3 143.186 0.928 10 30 ACEEHM CC1(C)C[C@@H]1C(=O)N[O-] 218108382 344409573 /nfs/dbraw/zinc/40/95/73/344409573.db2.gz CDCSXXBJRSXJGK-SCSAIBSYSA-N -1 3 129.159 0.538 10 30 ACEEHM CC1(C)C[C@H]1C(=O)N[O-] 218108458 344409656 /nfs/dbraw/zinc/40/96/56/344409656.db2.gz CDCSXXBJRSXJGK-BYPYZUCNSA-N -1 3 129.159 0.538 10 30 ACEEHM C[C@@H]1CCC[C@@H]1C(=O)N[O-] 218109293 344409729 /nfs/dbraw/zinc/40/97/29/344409729.db2.gz BLEFKJFJTOTXIF-RITPCOANSA-N -1 3 143.186 0.928 10 30 ACEEHM C[C@H]1CCC[C@@H]1C(=O)N[O-] 218109385 344409904 /nfs/dbraw/zinc/40/99/04/344409904.db2.gz BLEFKJFJTOTXIF-WDSKDSINSA-N -1 3 143.186 0.928 10 30 ACEEHM C[C@@H]1CCC[C@H]1C(=O)N[O-] 218109460 344409865 /nfs/dbraw/zinc/40/98/65/344409865.db2.gz BLEFKJFJTOTXIF-PHDIDXHHSA-N -1 3 143.186 0.928 10 30 ACEEHM Cc1cc([O-])ccc1C(=O)NO 218109718 344409886 /nfs/dbraw/zinc/40/98/86/344409886.db2.gz FWFJEXPXGPCXRD-UHFFFAOYSA-N -1 3 167.164 0.820 10 30 ACEEHM C#Cc1ccc([C@@H](N)C(=O)[O-])cc1 220803922 344435803 /nfs/dbraw/zinc/43/58/03/344435803.db2.gz JYXXQKZZVKQAGK-SECBINFHSA-N -1 3 175.187 0.752 10 30 ACEEHM CCC([O-])=C(C#N)C(=O)OC 223979889 344464595 /nfs/dbraw/zinc/46/45/95/344464595.db2.gz HYZFGBDPAKOEIJ-RXMQYKEDSA-N -1 3 155.153 0.278 10 30 ACEEHM CCC([O-])=C(C#N)C(=O)OC 223979948 344464669 /nfs/dbraw/zinc/46/46/69/344464669.db2.gz HYZFGBDPAKOEIJ-YFKPBYRVSA-N -1 3 155.153 0.278 10 30 ACEEHM CC#CCN1CC[C@@H](C)[C@@H]1C(=O)[O-] 227137398 344523208 /nfs/dbraw/zinc/52/32/08/344523208.db2.gz ZLXPXCANNXHGPY-RKDXNWHRSA-N -1 3 181.235 0.805 10 30 ACEEHM CC#CCN1CC[C@H](C)[C@@H]1C(=O)[O-] 227137404 344523293 /nfs/dbraw/zinc/52/32/93/344523293.db2.gz ZLXPXCANNXHGPY-DTWKUNHWSA-N -1 3 181.235 0.805 10 30 ACEEHM C#CCN1CC[C@H](C)[C@@H]1C(=O)[O-] 227132751 344523360 /nfs/dbraw/zinc/52/33/60/344523360.db2.gz BHJHPEFSNMGKNL-JGVFFNPUSA-N -1 3 167.208 0.415 10 30 ACEEHM C#CCN1CC[C@@H](C)[C@@H]1C(=O)[O-] 227132745 344523391 /nfs/dbraw/zinc/52/33/91/344523391.db2.gz BHJHPEFSNMGKNL-HTQZYQBOSA-N -1 3 167.208 0.415 10 30 ACEEHM C=C[C@@H](C)n1c(=O)[n-][nH]c1=S 229280064 344589055 /nfs/dbraw/zinc/58/90/55/344589055.db2.gz QOCQQUYUGZJWLZ-SCSAIBSYSA-N -1 3 171.225 0.607 10 30 ACEEHM C=C[C@H](C)n1c(=O)[n-][nH]c1=S 229280054 344589145 /nfs/dbraw/zinc/58/91/45/344589145.db2.gz QOCQQUYUGZJWLZ-BYPYZUCNSA-N -1 3 171.225 0.607 10 30 ACEEHM C=C[C@@H](C)N1CC(=O)[N-]C1=O 229298514 344589711 /nfs/dbraw/zinc/58/97/11/344589711.db2.gz WFSKLPNHMPQKDB-RXMQYKEDSA-N -1 3 154.169 0.113 10 30 ACEEHM C=C[C@H](C)N1CC(=O)[N-]C1=O 229298505 344589773 /nfs/dbraw/zinc/58/97/73/344589773.db2.gz WFSKLPNHMPQKDB-YFKPBYRVSA-N -1 3 154.169 0.113 10 30 ACEEHM C#C[C@@H](CC)Nc1cc(=O)[n-]cn1 229999163 344622883 /nfs/dbraw/zinc/62/28/83/344622883.db2.gz DZLUOBVLLWIXQH-ZETCQYMHSA-N -1 3 177.207 0.594 10 30 ACEEHM C=C(CN1CC[C@H](C)[C@@H](O)C1)C(=O)[O-] 230265654 344629927 /nfs/dbraw/zinc/62/99/27/344629927.db2.gz WFPPUKAEGQZYCB-CBAPKCEASA-N -1 3 199.250 0.330 10 30 ACEEHM C=C(CN1CC[C@@H](C)[C@@H](O)C1)C(=O)[O-] 230265649 344629956 /nfs/dbraw/zinc/62/99/56/344629956.db2.gz WFPPUKAEGQZYCB-APPZFPTMSA-N -1 3 199.250 0.330 10 30 ACEEHM Cc1cc([O-])ccc1C(=O)NCC#N 230304739 344630953 /nfs/dbraw/zinc/63/09/53/344630953.db2.gz XOOZMZMFDJQKJO-UHFFFAOYSA-N -1 3 190.202 0.954 10 30 ACEEHM Cc1ccc([C@H](N)C(=O)N[O-])cc1 230800733 344643576 /nfs/dbraw/zinc/64/35/76/344643576.db2.gz JGSSZCYNMOWMCN-QMMMGPOBSA-N -1 3 180.207 0.500 10 30 ACEEHM Cc1ccc([C@@H](N)C(=O)N[O-])cc1 230800730 344643881 /nfs/dbraw/zinc/64/38/81/344643881.db2.gz JGSSZCYNMOWMCN-MRVPVSSYSA-N -1 3 180.207 0.500 10 30 ACEEHM Cc1cc(C#N)[n-]c(=S)n1 231892420 344663625 /nfs/dbraw/zinc/66/36/25/344663625.db2.gz NZDPRVQHFPGHHM-UHFFFAOYSA-N -1 3 151.194 0.945 10 30 ACEEHM Cc1cc(C(=O)NO)ccc1[O-] 232384654 344675901 /nfs/dbraw/zinc/67/59/01/344675901.db2.gz RZYJPKQOOAKGMT-UHFFFAOYSA-N -1 3 167.164 0.820 10 30 ACEEHM C#C[C@@H](C)Oc1ccnc(=NN)[n-]1 235229447 344736684 /nfs/dbraw/zinc/73/66/84/344736684.db2.gz FVYURTTWCASCCU-ZCFIWIBFSA-N -1 3 178.195 0.163 10 30 ACEEHM C#C[C@H](C)Oc1ccnc(=NN)[n-]1 235532956 344753147 /nfs/dbraw/zinc/75/31/47/344753147.db2.gz FVYURTTWCASCCU-LURJTMIESA-N -1 3 178.195 0.163 10 30 ACEEHM C#CCN1CC[C@H](C(=O)[O-])C[C@@H]1C 235604997 344759415 /nfs/dbraw/zinc/75/94/15/344759415.db2.gz NRODBMZNEGBABJ-IUCAKERBSA-N -1 3 181.235 0.805 10 30 ACEEHM Cc1noc(-c2cn[n-]c2C#N)n1 235969287 344771141 /nfs/dbraw/zinc/77/11/41/344771141.db2.gz JONITELTTFIFPE-UHFFFAOYSA-N -1 3 175.151 0.640 10 30 ACEEHM Cc1noc(-c2c[n-]nc2C#N)n1 235969287 344771142 /nfs/dbraw/zinc/77/11/42/344771142.db2.gz JONITELTTFIFPE-UHFFFAOYSA-N -1 3 175.151 0.640 10 30 ACEEHM Cn1nccc1C([O-])=CC=O 236076505 344772624 /nfs/dbraw/zinc/77/26/24/344772624.db2.gz AROCNSNCRHMDCM-HWKANZROSA-N -1 3 152.153 0.675 10 30 ACEEHM Cn1nccc1C(=O)C=C[O-] 236076505 344772626 /nfs/dbraw/zinc/77/26/26/344772626.db2.gz AROCNSNCRHMDCM-HWKANZROSA-N -1 3 152.153 0.675 10 30 ACEEHM Cn1cnc(C([O-])=C(C#N)C#N)c1 236082877 344772992 /nfs/dbraw/zinc/77/29/92/344772992.db2.gz OLODWCXFZONLHI-UHFFFAOYSA-N -1 3 174.163 0.266 10 30 ACEEHM O=C(N[O-])[C@H]1CNc2ccccc2C1 236531862 344788054 /nfs/dbraw/zinc/78/80/54/344788054.db2.gz ZWYDUKQCLPRMQD-MRVPVSSYSA-N -1 3 192.218 0.776 10 30 ACEEHM O=C(N[O-])[C@@H]1CNc2ccccc2C1 236531720 344788059 /nfs/dbraw/zinc/78/80/59/344788059.db2.gz ZWYDUKQCLPRMQD-QMMMGPOBSA-N -1 3 192.218 0.776 10 30 ACEEHM C#Cc1coc(=S)[n-]1 236637714 344790437 /nfs/dbraw/zinc/79/04/37/344790437.db2.gz OWUZPBPENWDHEH-UHFFFAOYSA-N -1 3 125.152 0.945 10 30 ACEEHM C=CCO[N-]C(=O)C[C@H](O)C(=C)C 238115365 344793640 /nfs/dbraw/zinc/79/36/40/344793640.db2.gz LIXDOIYMFVSBBD-QMMMGPOBSA-N -1 3 185.223 0.547 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@H](O)C(=C)C 238115398 344793653 /nfs/dbraw/zinc/79/36/53/344793653.db2.gz XGKKPVZERJRZRT-VIFPVBQESA-N -1 3 199.250 0.937 10 30 ACEEHM C=CCO[N-]C(=O)C[C@@H](O)C(=C)C 238140356 344793963 /nfs/dbraw/zinc/79/39/63/344793963.db2.gz LIXDOIYMFVSBBD-MRVPVSSYSA-N -1 3 185.223 0.547 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@@H](O)C(=C)C 238140387 344794202 /nfs/dbraw/zinc/79/42/02/344794202.db2.gz XGKKPVZERJRZRT-SECBINFHSA-N -1 3 199.250 0.937 10 30 ACEEHM COC(=O)c1c([O-])csc1C 238377376 344804082 /nfs/dbraw/zinc/80/40/82/344804082.db2.gz QHEBSALJMBHMOX-UHFFFAOYSA-N -1 3 172.205 0.749 10 30 ACEEHM COC(=O)Cc1cc([O-])cc(C#N)c1 238389193 344804559 /nfs/dbraw/zinc/80/45/59/344804559.db2.gz ONNWHROZSLSAJN-UHFFFAOYSA-N -1 3 191.186 0.979 10 30 ACEEHM COC(=O)Cc1cccc([O-])c1C#N 238395511 344805063 /nfs/dbraw/zinc/80/50/63/344805063.db2.gz MINHGPWTCXBBBE-UHFFFAOYSA-N -1 3 191.186 0.979 10 30 ACEEHM N#Cc1n[n-]c2nc(Cl)cnc12 238558726 344812970 /nfs/dbraw/zinc/81/29/70/344812970.db2.gz MJDKCCHWTHLDAX-UHFFFAOYSA-N -1 3 179.570 0.878 10 30 ACEEHM NCC#Cc1ccc(C(=O)[O-])cc1 238597545 344814855 /nfs/dbraw/zinc/81/48/55/344814855.db2.gz RVIPTEJISTWNHF-UHFFFAOYSA-N -1 3 175.187 0.695 10 30 ACEEHM C=CCCCO[N-]C(=O)C[C@@H](O)C=C 238695152 344819587 /nfs/dbraw/zinc/81/95/87/344819587.db2.gz IAMJUHMGZMDEFG-VIFPVBQESA-N -1 3 199.250 0.937 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@@H](O)C=C 238695118 344819713 /nfs/dbraw/zinc/81/97/13/344819713.db2.gz UQXCUPRMJIJORU-QMMMGPOBSA-N -1 3 185.223 0.547 10 30 ACEEHM C=CCCCO[N-]C(=O)C[C@H](O)C=C 238724194 344822001 /nfs/dbraw/zinc/82/20/01/344822001.db2.gz IAMJUHMGZMDEFG-SECBINFHSA-N -1 3 199.250 0.937 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@H](O)C=C 238724187 344822157 /nfs/dbraw/zinc/82/21/57/344822157.db2.gz UQXCUPRMJIJORU-MRVPVSSYSA-N -1 3 185.223 0.547 10 30 ACEEHM CC#CCN(C)[C@@H]1COC[C@H]1C(=O)[O-] 250520322 344835188 /nfs/dbraw/zinc/83/51/88/344835188.db2.gz KPGNUMIRXXZRHC-RKDXNWHRSA-N -1 3 197.234 0.041 10 30 ACEEHM CC#CCN(C)[C@H]1COC[C@H]1C(=O)[O-] 250520317 344835331 /nfs/dbraw/zinc/83/53/31/344835331.db2.gz KPGNUMIRXXZRHC-BDAKNGLRSA-N -1 3 197.234 0.041 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@@H]2C[C@@H]2C1 250674045 344839287 /nfs/dbraw/zinc/83/92/87/344839287.db2.gz WAHWPVGVUBXIJO-FPFOFBBKSA-N -1 3 141.170 0.538 10 30 ACEEHM O=C(N[O-])[C@@H]1[C@H]2CCCC[C@H]21 250845276 344842497 /nfs/dbraw/zinc/84/24/97/344842497.db2.gz MXOVQRPVTBNXMC-ZMONIFLSSA-N -1 3 155.197 0.928 10 30 ACEEHM CC(C#N)[S@@](=O)[C@H](C)C(=O)[O-] 251018825 344843922 /nfs/dbraw/zinc/84/39/22/344843922.db2.gz CBJJXZQLSMWGEY-RDSNPXOSSA-N -1 3 175.209 0.120 10 30 ACEEHM CC(C#N)[S@](=O)[C@H](C)C(=O)[O-] 251018821 344843934 /nfs/dbraw/zinc/84/39/34/344843934.db2.gz CBJJXZQLSMWGEY-NWWTUURKSA-N -1 3 175.209 0.120 10 30 ACEEHM O=C([O-])CON=C1CCN2CCC[C@H]12 251090030 344846645 /nfs/dbraw/zinc/84/66/45/344846645.db2.gz IDZRHUPZUWZMNN-MRVPVSSYSA-N -1 3 198.222 0.312 10 30 ACEEHM O=C([O-])CON=C1CCN2CCC[C@@H]12 251090033 344846656 /nfs/dbraw/zinc/84/66/56/344846656.db2.gz IDZRHUPZUWZMNN-QMMMGPOBSA-N -1 3 198.222 0.312 10 30 ACEEHM C[C@H](N[C@@H]1CCC[C@H]1C#N)C(=O)[O-] 251584992 344859167 /nfs/dbraw/zinc/85/91/67/344859167.db2.gz ZDNFTIBGKHTSGZ-BIIVOSGPSA-N -1 3 182.223 0.741 10 30 ACEEHM C[C@H](N[C@H]1CCC[C@H]1C#N)C(=O)[O-] 251585000 344859503 /nfs/dbraw/zinc/85/95/03/344859503.db2.gz ZDNFTIBGKHTSGZ-FXQIFTODSA-N -1 3 182.223 0.741 10 30 ACEEHM COCC(C)=N[O-] 252440544 344896999 /nfs/dbraw/zinc/89/69/99/344896999.db2.gz UGFAVLZNXICNCF-UHFFFAOYSA-N -1 3 103.121 0.483 10 30 ACEEHM O=C([O-])CON=C1CN2CCC1CC2 252459806 344897991 /nfs/dbraw/zinc/89/79/91/344897991.db2.gz WOWQBSLWIBJBNN-UHFFFAOYSA-N -1 3 198.222 0.169 10 30 ACEEHM CC(C=N[O-])=NN=C(C)C=NO 252581837 344903139 /nfs/dbraw/zinc/90/31/39/344903139.db2.gz NYVNCKYWGBTIGE-UHFFFAOYSA-N -1 3 170.172 0.743 10 30 ACEEHM NC(=O)CNc1ccccc1C=N[O-] 252595041 344904121 /nfs/dbraw/zinc/90/41/21/344904121.db2.gz BXSCQWDUYAYSCQ-UHFFFAOYSA-N -1 3 193.206 0.392 10 30 ACEEHM CN(C)N=Cc1ccc(O)cc1[O-] 252622615 344905405 /nfs/dbraw/zinc/90/54/05/344905405.db2.gz NZEWGQRRXGJJCS-UHFFFAOYSA-N -1 3 180.207 0.993 10 30 ACEEHM COc1ccc(C(CN)=N[O-])cc1 256113859 344940953 /nfs/dbraw/zinc/94/09/53/344940953.db2.gz BJRTTYOMBHRGIJ-UHFFFAOYSA-N -1 3 180.207 0.832 10 30 ACEEHM [O-]N=Cc1cc(C=NO)ccn1 257353254 344941957 /nfs/dbraw/zinc/94/19/57/344941957.db2.gz QEBAKUDDWKSFCV-UHFFFAOYSA-N -1 3 165.152 0.698 10 30 ACEEHM CC1=CC(=N[O-])C=CC1=O 257353458 344942040 /nfs/dbraw/zinc/94/20/40/344942040.db2.gz RHJFWUBYCHBQCZ-UHFFFAOYSA-N -1 3 137.138 0.902 10 30 ACEEHM C#CCN1CC[C@H](C)[C@H]1C(=O)[O-] 299903798 344959012 /nfs/dbraw/zinc/95/90/12/344959012.db2.gz BHJHPEFSNMGKNL-YUMQZZPRSA-N -1 3 167.208 0.415 10 30 ACEEHM C#CCN1CC[C@@H](C)[C@H]1C(=O)[O-] 299903796 344959236 /nfs/dbraw/zinc/95/92/36/344959236.db2.gz BHJHPEFSNMGKNL-SFYZADRCSA-N -1 3 167.208 0.415 10 30 ACEEHM C=C(CN1CC[C@@H](C)[C@H](O)C1)C(=O)[O-] 299919381 344960402 /nfs/dbraw/zinc/96/04/02/344960402.db2.gz WFPPUKAEGQZYCB-VXNVDRBHSA-N -1 3 199.250 0.330 10 30 ACEEHM CC#CCN1CC[C@@H](C)[C@H]1C(=O)[O-] 299918345 344960632 /nfs/dbraw/zinc/96/06/32/344960632.db2.gz ZLXPXCANNXHGPY-BDAKNGLRSA-N -1 3 181.235 0.805 10 30 ACEEHM C=C(CN1CC[C@H](C)[C@H](O)C1)C(=O)[O-] 299919380 344960732 /nfs/dbraw/zinc/96/07/32/344960732.db2.gz WFPPUKAEGQZYCB-IONNQARKSA-N -1 3 199.250 0.330 10 30 ACEEHM CC#CCN1CC[C@H](C)[C@H]1C(=O)[O-] 299918346 344960923 /nfs/dbraw/zinc/96/09/23/344960923.db2.gz ZLXPXCANNXHGPY-IUCAKERBSA-N -1 3 181.235 0.805 10 30 ACEEHM C#CCN1CC[C@H](C(=O)[O-])C[C@H]1C 300056188 344968618 /nfs/dbraw/zinc/96/86/18/344968618.db2.gz NRODBMZNEGBABJ-BDAKNGLRSA-N -1 3 181.235 0.805 10 30 ACEEHM C=C[C@@H]([S-])C(=O)OC 300956847 345018190 /nfs/dbraw/zinc/01/81/90/345018190.db2.gz FXLDJBVWMQOPMC-SCSAIBSYSA-N -1 3 132.184 0.644 10 30 ACEEHM C=C[C@H]([S-])C(=O)OC 300956846 345018370 /nfs/dbraw/zinc/01/83/70/345018370.db2.gz FXLDJBVWMQOPMC-BYPYZUCNSA-N -1 3 132.184 0.644 10 30 ACEEHM Cc1cc(C([O-])=C(C#N)C#N)nn1C 300976846 345020713 /nfs/dbraw/zinc/02/07/13/345020713.db2.gz XVIPUOMFZZMVSK-UHFFFAOYSA-N -1 3 188.190 0.575 10 30 ACEEHM C#C[C@H](C(C)C)N1CC(=O)[N-]C1=O 301012609 345025861 /nfs/dbraw/zinc/02/58/61/345025861.db2.gz ZAUHZEFRXLAMHH-SSDOTTSWSA-N -1 3 180.207 0.196 10 30 ACEEHM C#C[C@@H](C(C)C)N1CC(=O)[N-]C1=O 301012610 345026039 /nfs/dbraw/zinc/02/60/39/345026039.db2.gz ZAUHZEFRXLAMHH-ZETCQYMHSA-N -1 3 180.207 0.196 10 30 ACEEHM N/N=C1/C(=O)Nc2cc([O-])ccc21 306158163 345048227 /nfs/dbraw/zinc/04/82/27/345048227.db2.gz DJXXDMZNFFAFTM-UHFFFAOYSA-N -1 3 177.163 0.007 10 30 ACEEHM Cc1ncc(Cl)c(C(=O)N[O-])n1 306168063 345059143 /nfs/dbraw/zinc/05/91/43/345059143.db2.gz 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/nfs/dbraw/zinc/07/24/90/345072490.db2.gz UPTOIWXVGLDHES-HTQZYQBOSA-N -1 3 185.223 0.863 10 30 ACEEHM C[C@@H](C(=O)N[O-])C1CCOCC1 306187339 345077467 /nfs/dbraw/zinc/07/74/67/345077467.db2.gz BZGDBVOYEBGGBT-ZCFIWIBFSA-N -1 3 173.212 0.555 10 30 ACEEHM CN/N=C/c1cccc(O)c1[O-] 306192356 345082516 /nfs/dbraw/zinc/08/25/16/345082516.db2.gz ZPSBHTHKIVSRRZ-BJMVGYQFSA-N -1 3 166.180 0.651 10 30 ACEEHM O=C(N[O-])[C@@H]1CCCc2n[nH]cc21 306201010 345089690 /nfs/dbraw/zinc/08/96/90/345089690.db2.gz UKFNRKDFMADOQM-RXMQYKEDSA-N -1 3 181.195 0.335 10 30 ACEEHM O=C(N[O-])[C@H]1CCCc2n[nH]cc21 306201013 345090049 /nfs/dbraw/zinc/09/00/49/345090049.db2.gz UKFNRKDFMADOQM-YFKPBYRVSA-N -1 3 181.195 0.335 10 30 ACEEHM Cc1cc[nH+]c(C(=O)[O-])c1[O-] 306202882 345091803 /nfs/dbraw/zinc/09/18/03/345091803.db2.gz QGKBRDYGROXFFP-UHFFFAOYSA-N -1 3 153.137 0.871 10 30 ACEEHM C#CC(=O)[N-]OC(C)C 306208496 345097630 /nfs/dbraw/zinc/09/76/30/345097630.db2.gz HRDITUMGFFXPRC-UHFFFAOYSA-N -1 3 127.143 0.076 10 30 ACEEHM O=C(C1=COCC1)c1cnn[n-]1 306209097 345098865 /nfs/dbraw/zinc/09/88/65/345098865.db2.gz HXRWBAPFCMXJHE-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C(C1=COCC1)c1c[n-]nn1 306209097 345098866 /nfs/dbraw/zinc/09/88/66/345098866.db2.gz HXRWBAPFCMXJHE-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM O=C(C1=COCC1)c1cn[n-]n1 306209097 345098867 /nfs/dbraw/zinc/09/88/67/345098867.db2.gz HXRWBAPFCMXJHE-UHFFFAOYSA-N -1 3 165.152 0.292 10 30 ACEEHM C=CCN1CCc2c([n-][nH]c2=O)C1 306216900 345108111 /nfs/dbraw/zinc/10/81/11/345108111.db2.gz JFCNZVWAWLTZDQ-UHFFFAOYSA-N -1 3 179.223 0.247 10 30 ACEEHM CC#CC(=O)[N-]C1=NCCS1 306216908 345108509 /nfs/dbraw/zinc/10/85/09/345108509.db2.gz JFSCXZJMFSWPMV-UHFFFAOYSA-N -1 3 168.221 0.229 10 30 ACEEHM C#CCONc1cc(=O)[n-]cn1 306227647 345120641 /nfs/dbraw/zinc/12/06/41/345120641.db2.gz DMHBXGJVYOFLNF-UHFFFAOYSA-N -1 3 165.152 0.159 10 30 ACEEHM Cc1n[nH]c(C)c1[C@H](C)C(=O)N[O-] 306229305 345122413 /nfs/dbraw/zinc/12/24/13/345122413.db2.gz YIPQRCVJPOBBIG-BYPYZUCNSA-N 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/nfs/dbraw/zinc/15/18/53/345151853.db2.gz WBALCDBYARCDIM-UHFFFAOYSA-N -1 3 182.179 0.979 10 30 ACEEHM Cc1ccc([O-])c(/C=N/N)n1 306263159 345153279 /nfs/dbraw/zinc/15/32/79/345153279.db2.gz MWNBZLQFDUCYHE-RUDMXATFSA-N -1 3 151.169 0.388 10 30 ACEEHM CNc1nc(C(=O)N[O-])cs1 306276410 345164207 /nfs/dbraw/zinc/16/42/07/345164207.db2.gz DZEGYPVCYHUZOZ-UHFFFAOYSA-N -1 3 173.197 0.304 10 30 ACEEHM C#Cc1nc[n-]c(=O)c1CC 306280166 345165467 /nfs/dbraw/zinc/16/54/67/345165467.db2.gz AYTGPTPBQJKVRJ-UHFFFAOYSA-N -1 3 148.165 0.726 10 30 ACEEHM C[C@H](C#N)NC(=O)c1csc(=O)[n-]1 306280703 345166187 /nfs/dbraw/zinc/16/61/87/345166187.db2.gz UKCNZDCYZJDDOT-SCSAIBSYSA-N -1 3 197.219 0.078 10 30 ACEEHM C#CCON=c1nc[n-]c(Cl)c1N 306306547 345186773 /nfs/dbraw/zinc/18/67/73/345186773.db2.gz SSQRWGYHVFHMNR-UHFFFAOYSA-N -1 3 198.613 0.689 10 30 ACEEHM C#CCON=c1[n-]nccc1C#N 306320375 345197957 /nfs/dbraw/zinc/19/79/57/345197957.db2.gz KRIYKDZTDZSEOE-UHFFFAOYSA-N -1 3 174.163 0.325 10 30 ACEEHM C=CCC[C@H]1NC(=O)[N-]C1=O 306342556 345216425 /nfs/dbraw/zinc/21/64/25/345216425.db2.gz MIWPTSYNSWBRCT-RXMQYKEDSA-N -1 3 154.169 0.161 10 30 ACEEHM C=CCC[C@@H]1NC(=O)[N-]C1=O 306342557 345216471 /nfs/dbraw/zinc/21/64/71/345216471.db2.gz MIWPTSYNSWBRCT-YFKPBYRVSA-N -1 3 154.169 0.161 10 30 ACEEHM Cc1nccc(C=O)c1[O-] 306343840 345217898 /nfs/dbraw/zinc/21/78/98/345217898.db2.gz LXPNBUJYAYTQTI-XQRVVYSFSA-N -1 3 137.138 0.986 10 30 ACEEHM CC1=NC=CC(=C[O-])C1=O 306343840 345217900 /nfs/dbraw/zinc/21/79/00/345217900.db2.gz LXPNBUJYAYTQTI-XQRVVYSFSA-N -1 3 137.138 0.986 10 30 ACEEHM C#Cc1nc[n-]c(=O)c1C 306345188 345218818 /nfs/dbraw/zinc/21/88/18/345218818.db2.gz DFMUEWUYZDCFLE-UHFFFAOYSA-N -1 3 134.138 0.472 10 30 ACEEHM N/N=C/c1cc(CO)ccc1[O-] 306357162 345228197 /nfs/dbraw/zinc/22/81/97/345228197.db2.gz DQGHXVISTLHEPP-ONNFQVAWSA-N -1 3 166.180 0.177 10 30 ACEEHM O=C(N[O-])c1csc(Cl)n1 306366756 345236010 /nfs/dbraw/zinc/23/60/10/345236010.db2.gz FKSGGSXJBMNTQA-UHFFFAOYSA-N -1 3 178.600 0.916 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@H]1c1ccncc1 306404882 345264313 /nfs/dbraw/zinc/26/43/13/345264313.db2.gz UOMRIVKRRPQPKE-JGVFFNPUSA-N -1 3 178.191 0.691 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@@H]1c1ccncc1 306404877 345264331 /nfs/dbraw/zinc/26/43/31/345264331.db2.gz UOMRIVKRRPQPKE-HTQZYQBOSA-N -1 3 178.191 0.691 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@H]1c1ccncc1 306404894 345264386 /nfs/dbraw/zinc/26/43/86/345264386.db2.gz UOMRIVKRRPQPKE-YUMQZZPRSA-N -1 3 178.191 0.691 10 30 ACEEHM N/N=C/c1ccc([O-])c(F)c1 306404707 345264390 /nfs/dbraw/zinc/26/43/90/345264390.db2.gz VDIRIMHAZAMXIS-ONNFQVAWSA-N -1 3 154.144 0.824 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@@H]1c1ccncc1 306404888 345264418 /nfs/dbraw/zinc/26/44/18/345264418.db2.gz UOMRIVKRRPQPKE-SFYZADRCSA-N -1 3 178.191 0.691 10 30 ACEEHM O=C(N[O-])C1C[C@@H]2CC[C@H](C1)C2=O 306417953 345276072 /nfs/dbraw/zinc/27/60/72/345276072.db2.gz UPBZZMOFLKOSCF-MEKDEQNOSA-N -1 3 183.207 0.497 10 30 ACEEHM CC#CCOC(=O)c1cn[n-]c1 306446987 345306972 /nfs/dbraw/zinc/30/69/72/345306972.db2.gz CFEJPXSXCIJSBZ-UHFFFAOYSA-N -1 3 164.164 0.590 10 30 ACEEHM N/N=C/c1ccc([O-])cn1 306491231 345363681 /nfs/dbraw/zinc/36/36/81/345363681.db2.gz OBFFTFJQHIKKPH-YCRREMRBSA-N -1 3 137.142 0.080 10 30 ACEEHM O=C(CC[C@@H]1CCOC1)N[O-] 306460890 345320290 /nfs/dbraw/zinc/32/02/90/345320290.db2.gz IERRKNUGGCOXPT-ZCFIWIBFSA-N -1 3 159.185 0.309 10 30 ACEEHM O=C(CC[C@H]1CCOC1)N[O-] 306460889 345320431 /nfs/dbraw/zinc/32/04/31/345320431.db2.gz IERRKNUGGCOXPT-LURJTMIESA-N -1 3 159.185 0.309 10 30 ACEEHM Cc1nc(C(=O)N[O-])c(C)s1 306469012 345331287 /nfs/dbraw/zinc/33/12/87/345331287.db2.gz TVYHBNFBCGVAFT-UHFFFAOYSA-N -1 3 172.209 0.879 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@H]1C1CCC1 306469433 345332186 /nfs/dbraw/zinc/33/21/86/345332186.db2.gz UXEHJGBOFTUMMF-BQBZGAKWSA-N -1 3 155.197 0.928 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@@H]1C1CCC1 306469436 345332373 /nfs/dbraw/zinc/33/23/73/345332373.db2.gz UXEHJGBOFTUMMF-RQJHMYQMSA-N -1 3 155.197 0.928 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@@H]1C1CCC1 306469435 345332442 /nfs/dbraw/zinc/33/24/42/345332442.db2.gz UXEHJGBOFTUMMF-RNFRBKRXSA-N -1 3 155.197 0.928 10 30 ACEEHM C#CCOC(=O)c1cn[n-]c1 306470925 345334180 /nfs/dbraw/zinc/33/41/80/345334180.db2.gz YJBGZGCMZFSYMX-UHFFFAOYSA-N -1 3 150.137 0.200 10 30 ACEEHM Cc1[nH]nc(C(=O)N[O-])c1C 306483259 345351695 /nfs/dbraw/zinc/35/16/95/345351695.db2.gz MLUAGNDDHZXOLX-UHFFFAOYSA-N -1 3 155.157 0.146 10 30 ACEEHM CNc1ncc(C(=O)N[O-])s1 306483703 345352177 /nfs/dbraw/zinc/35/21/77/345352177.db2.gz HDQROIYZXQBKFZ-UHFFFAOYSA-N -1 3 173.197 0.304 10 30 ACEEHM O=C(N[O-])c1nc(Cl)cs1 306485966 345355703 /nfs/dbraw/zinc/35/57/03/345355703.db2.gz VAXAPTBUNQFPHZ-UHFFFAOYSA-N -1 3 178.600 0.916 10 30 ACEEHM O=C(N[O-])c1nc(Cl)ccc1F 306494497 345367844 /nfs/dbraw/zinc/36/78/44/345367844.db2.gz XLKFDPHEEDRLCC-UHFFFAOYSA-N -1 3 190.561 0.993 10 30 ACEEHM C=CC[N-]C(=O)C(F)(F)C#N 306495371 345368741 /nfs/dbraw/zinc/36/87/41/345368741.db2.gz QESRZHQFBYGUAO-UHFFFAOYSA-N -1 3 160.123 0.447 10 30 ACEEHM CC#CCN[C@@H]1C=C[C@H](C(=O)[O-])C1 306495401 345368845 /nfs/dbraw/zinc/36/88/45/345368845.db2.gz VJOLVKAXQZGZSW-DTWKUNHWSA-N -1 3 179.219 0.629 10 30 ACEEHM CC#CCN[C@@H]1C=C[C@@H](C(=O)[O-])C1 306495403 345368925 /nfs/dbraw/zinc/36/89/25/345368925.db2.gz VJOLVKAXQZGZSW-RKDXNWHRSA-N -1 3 179.219 0.629 10 30 ACEEHM CC#CCN[C@H]1C=C[C@@H](C(=O)[O-])C1 306495400 345369159 /nfs/dbraw/zinc/36/91/59/345369159.db2.gz VJOLVKAXQZGZSW-BDAKNGLRSA-N -1 3 179.219 0.629 10 30 ACEEHM CCC[C@H]1C[C@H]1C(=O)N[O-] 306520720 345391965 /nfs/dbraw/zinc/39/19/65/345391965.db2.gz KGLSWYHERHZMBE-NTSWFWBYSA-N -1 3 143.186 0.928 10 30 ACEEHM O=C(COC1CCCC1)N[O-] 306515837 345387117 /nfs/dbraw/zinc/38/71/17/345387117.db2.gz ACRKENUQTSSTKS-UHFFFAOYSA-N -1 3 159.185 0.451 10 30 ACEEHM C#Cc1nc(C)[n-]c(=O)c1C 306516715 345388265 /nfs/dbraw/zinc/38/82/65/345388265.db2.gz YVAMGMQLSAMVGX-UHFFFAOYSA-N -1 3 148.165 0.780 10 30 ACEEHM CCC[C@H]1C[C@@H]1C(=O)N[O-] 306520722 345391756 /nfs/dbraw/zinc/39/17/56/345391756.db2.gz KGLSWYHERHZMBE-WDSKDSINSA-N -1 3 143.186 0.928 10 30 ACEEHM CCC[C@@H]1C[C@@H]1C(=O)N[O-] 306520721 345391800 /nfs/dbraw/zinc/39/18/00/345391800.db2.gz KGLSWYHERHZMBE-RITPCOANSA-N -1 3 143.186 0.928 10 30 ACEEHM C#CCON=c1ccc(N)n[n-]1 306541931 345416082 /nfs/dbraw/zinc/41/60/82/345416082.db2.gz ULANQAXLQZHQRS-UHFFFAOYSA-N -1 3 164.168 0.036 10 30 ACEEHM CC(C)C(C#N)=C([O-])c1cn(C)nn1 306551401 345427254 /nfs/dbraw/zinc/42/72/54/345427254.db2.gz AHFKEJFDTDZJPG-ZETCQYMHSA-N -1 3 192.222 0.794 10 30 ACEEHM CC(C)C(C#N)=C([O-])c1cn(C)nn1 306551400 345427298 /nfs/dbraw/zinc/42/72/98/345427298.db2.gz AHFKEJFDTDZJPG-SSDOTTSWSA-N -1 3 192.222 0.794 10 30 ACEEHM COCc1ccc(C(=O)N[O-])o1 306554571 345430234 /nfs/dbraw/zinc/43/02/34/345430234.db2.gz HEOFGSQEPAQGRU-UHFFFAOYSA-N -1 3 171.152 0.545 10 30 ACEEHM CN([O-])C(=O)[C@](C)(N)C(F)(F)F 306559751 345435686 /nfs/dbraw/zinc/43/56/86/345435686.db2.gz ATCKHQFGCZZCGU-BYPYZUCNSA-N -1 3 186.133 0.114 10 30 ACEEHM CN([O-])C(=O)[C@@](C)(N)C(F)(F)F 306559753 345435843 /nfs/dbraw/zinc/43/58/43/345435843.db2.gz ATCKHQFGCZZCGU-SCSAIBSYSA-N -1 3 186.133 0.114 10 30 ACEEHM CN([O-])C(=O)c1cccc(F)c1N 306566070 345442304 /nfs/dbraw/zinc/44/23/04/345442304.db2.gz FWWMLXJPVDFCTO-UHFFFAOYSA-N -1 3 184.170 0.869 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@H]1C1CC1 306566564 345442958 /nfs/dbraw/zinc/44/29/58/345442958.db2.gz ZXCMFGLXCJNNEG-NTSWFWBYSA-N -1 3 141.170 0.538 10 30 ACEEHM O=C(N[O-])[C@@H]1C[C@@H]1C1CC1 306566565 345443011 /nfs/dbraw/zinc/44/30/11/345443011.db2.gz ZXCMFGLXCJNNEG-PHDIDXHHSA-N -1 3 141.170 0.538 10 30 ACEEHM O=C(N[O-])[C@H]1C[C@H]1C1CC1 306566567 345443021 /nfs/dbraw/zinc/44/30/21/345443021.db2.gz ZXCMFGLXCJNNEG-WDSKDSINSA-N -1 3 141.170 0.538 10 30 ACEEHM O=C(N[O-])c1c[nH]cc(F)c1=O 306567883 345444687 /nfs/dbraw/zinc/44/46/87/345444687.db2.gz IMNSYDPSTAGKDO-UHFFFAOYSA-N -1 3 172.115 0.045 10 30 ACEEHM N#Cc1cccc(CC(=O)N[O-])c1 306569935 345446566 /nfs/dbraw/zinc/44/65/66/345446566.db2.gz MANONJCXXSKQRW-UHFFFAOYSA-N -1 3 176.175 0.606 10 30 ACEEHM CC[C@@](C)(C#N)C(=O)N(C)[O-] 306581007 345458404 /nfs/dbraw/zinc/45/84/04/345458404.db2.gz OISBFTMQWRQTFQ-ZETCQYMHSA-N -1 3 156.185 0.774 10 30 ACEEHM CC[C@](C)(C#N)C(=O)N(C)[O-] 306581006 345458430 /nfs/dbraw/zinc/45/84/30/345458430.db2.gz OISBFTMQWRQTFQ-SSDOTTSWSA-N -1 3 156.185 0.774 10 30 ACEEHM CN([O-])C(=O)C1(C#N)CC1 306587415 345464637 /nfs/dbraw/zinc/46/46/37/345464637.db2.gz SHEGVKPTSBPPAA-UHFFFAOYSA-N -1 3 140.142 0.138 10 30 ACEEHM CN([O-])C(=O)c1cnc(Cl)nc1 306590638 345468287 /nfs/dbraw/zinc/46/82/87/345468287.db2.gz VDTDOJMFHUCEME-UHFFFAOYSA-N -1 3 187.586 0.591 10 30 ACEEHM Cc1cc(=O)c(C(=O)N(C)[O-])c[nH]1 306591394 345468813 /nfs/dbraw/zinc/46/88/13/345468813.db2.gz VNSVMAICMGNCDP-UHFFFAOYSA-N -1 3 182.179 0.557 10 30 ACEEHM C#CC(=O)[N-]OCCSC 306594240 345471332 /nfs/dbraw/zinc/47/13/32/345471332.db2.gz FEGGUWRRQWGOPG-UHFFFAOYSA-N -1 3 159.210 0.030 10 30 ACEEHM CN([O-])C(=O)c1cccnc1F 306596028 345472539 /nfs/dbraw/zinc/47/25/39/345472539.db2.gz YJJRACRLNBZLBI-UHFFFAOYSA-N -1 3 170.143 0.682 10 30 ACEEHM CCN([O-])C(=O)C1(N)CCC1 306605765 345480722 /nfs/dbraw/zinc/48/07/22/345480722.db2.gz GIXNRNHAGFJRAY-UHFFFAOYSA-N -1 3 158.201 0.106 10 30 ACEEHM COC(=O)c1coc(C(=O)N[O-])c1 306605788 345481253 /nfs/dbraw/zinc/48/12/53/345481253.db2.gz QKAXDLIOZTZKJN-UHFFFAOYSA-N -1 3 185.135 0.185 10 30 ACEEHM O=C(N[O-])C1=CCCCO1 306611287 345485637 /nfs/dbraw/zinc/48/56/37/345485637.db2.gz FZJMIAVDUYSIRW-UHFFFAOYSA-N -1 3 143.142 0.186 10 30 ACEEHM O=C(N[O-])[C@@H]1CCCc2nccn21 306627526 345498720 /nfs/dbraw/zinc/49/87/20/345498720.db2.gz IUDYQIGMGBNIPN-LURJTMIESA-N -1 3 181.195 0.266 10 30 ACEEHM O=C(N[O-])[C@H]1CCCc2nccn21 306627529 345498736 /nfs/dbraw/zinc/49/87/36/345498736.db2.gz IUDYQIGMGBNIPN-ZCFIWIBFSA-N -1 3 181.195 0.266 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1C[C@H](O)C[C@@H]1C 306639938 345507699 /nfs/dbraw/zinc/50/76/99/345507699.db2.gz OQGWHURKGWXJHJ-XLPZGREQSA-N -1 3 185.223 0.081 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1C[C@@H](O)C[C@H]1C 306639937 345507823 /nfs/dbraw/zinc/50/78/23/345507823.db2.gz OQGWHURKGWXJHJ-GJMOJQLCSA-N -1 3 185.223 0.081 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1C[C@H](O)C[C@H]1C 306639936 345507854 /nfs/dbraw/zinc/50/78/54/345507854.db2.gz OQGWHURKGWXJHJ-BWZBUEFSSA-N -1 3 185.223 0.081 10 30 ACEEHM C=C[C@H](C(=O)[O-])N1C[C@@H](O)C[C@@H]1C 306639935 345507925 /nfs/dbraw/zinc/50/79/25/345507925.db2.gz OQGWHURKGWXJHJ-BIIVOSGPSA-N -1 3 185.223 0.081 10 30 ACEEHM O=C(N[O-])C1CCC(O)CC1 306643967 345512820 /nfs/dbraw/zinc/51/28/20/345512820.db2.gz YGSJUNMVHRTKHY-UHFFFAOYSA-N -1 3 159.185 0.043 10 30 ACEEHM C[C@]1(C(=O)N[O-])CCCOC1 306701102 345555795 /nfs/dbraw/zinc/55/57/95/345555795.db2.gz GDLWWYDDIKURQY-ZETCQYMHSA-N -1 3 159.185 0.309 10 30 ACEEHM C[C@@]1(C(=O)N[O-])CCCOC1 306701098 345556118 /nfs/dbraw/zinc/55/61/18/345556118.db2.gz GDLWWYDDIKURQY-SSDOTTSWSA-N -1 3 159.185 0.309 10 30 ACEEHM Nc1ccc(F)c(C(=O)[N-]O)c1F 306707801 345561133 /nfs/dbraw/zinc/56/11/33/345561133.db2.gz KJIRNKCDIQICBX-UHFFFAOYSA-N -1 3 188.133 0.666 10 30 ACEEHM C=C(C)CCN1CC(=O)[N-]C1=O 306728940 345578766 /nfs/dbraw/zinc/57/87/66/345578766.db2.gz CHPKAEUYJLTALD-UHFFFAOYSA-N -1 3 168.196 0.504 10 30 ACEEHM CC([O-])=C(C#N)C(=O)C(C)C 306758704 345595214 /nfs/dbraw/zinc/59/52/14/345595214.db2.gz ORNAVIXYYQJDBT-SSDOTTSWSA-N -1 3 153.181 0.940 10 30 ACEEHM CC([O-])=C(C#N)C(=O)C(C)C 306758709 345595288 /nfs/dbraw/zinc/59/52/88/345595288.db2.gz ORNAVIXYYQJDBT-ZETCQYMHSA-N -1 3 153.181 0.940 10 30 ACEEHM CC(C)(C#N)CC(=O)N[O-] 306759558 345596089 /nfs/dbraw/zinc/59/60/89/345596089.db2.gz PMCGIBSNGJHOLE-UHFFFAOYSA-N -1 3 142.158 0.432 10 30 ACEEHM C#CCON=c1nc(N)cc[n-]1 306775543 345606793 /nfs/dbraw/zinc/60/67/93/345606793.db2.gz XBBOWAHEDYUUHT-UHFFFAOYSA-N -1 3 164.168 0.036 10 30 ACEEHM Cc1n[nH]c(C)c1C(=O)N(C)[O-] 306787274 345614057 /nfs/dbraw/zinc/61/40/57/345614057.db2.gz VQPBXQZKUXFLOE-UHFFFAOYSA-N -1 3 169.184 0.488 10 30 ACEEHM Cc1nc(N)sc1C(=O)N(C)[O-] 306790837 345616866 /nfs/dbraw/zinc/61/68/66/345616866.db2.gz ZAVUJQRZIAGRTD-UHFFFAOYSA-N -1 3 187.224 0.495 10 30 ACEEHM CC[C@@H]1C[C@H]1C(=O)N[O-] 306805248 345626078 /nfs/dbraw/zinc/62/60/78/345626078.db2.gz ZSKIPSAJHVOETF-RFZPGFLSSA-N -1 3 129.159 0.538 10 30 ACEEHM CN([O-])C(=O)c1nnc(Cl)s1 306825701 345639931 /nfs/dbraw/zinc/63/99/31/345639931.db2.gz YGOWQOASGVNYED-UHFFFAOYSA-N -1 3 193.615 0.653 10 30 ACEEHM CN([O-])C(=O)c1cccc(N)n1 306832356 345645327 /nfs/dbraw/zinc/64/53/27/345645327.db2.gz LVJFLSSWQXXQPO-UHFFFAOYSA-N -1 3 167.168 0.125 10 30 ACEEHM CN([O-])C(=O)c1occc1N 306847465 345654995 /nfs/dbraw/zinc/65/49/95/345654995.db2.gz JZLPUNGWAKRBIZ-UHFFFAOYSA-N -1 3 156.141 0.323 10 30 ACEEHM COc1ncc(/C(N)=N/[O-])s1 306854032 345659150 /nfs/dbraw/zinc/65/91/50/345659150.db2.gz UQWKMRYXJBAMJH-UHFFFAOYSA-N -1 3 173.197 0.246 10 30 ACEEHM COc1cccc([O-])c1/C=N/N 306859702 345663464 /nfs/dbraw/zinc/66/34/64/345663464.db2.gz BZZUVKBMNVUMOX-BJMVGYQFSA-N -1 3 166.180 0.693 10 30 ACEEHM CN([O-])C(=O)c1cccc(F)n1 306866151 345668017 /nfs/dbraw/zinc/66/80/17/345668017.db2.gz NPKVLRZDRUJPTE-UHFFFAOYSA-N -1 3 170.143 0.682 10 30 ACEEHM CN([O-])C(=O)c1csc(N)n1 306885213 345681902 /nfs/dbraw/zinc/68/19/02/345681902.db2.gz NHMZRHDSIFESCW-UHFFFAOYSA-N -1 3 173.197 0.187 10 30 ACEEHM CN([O-])C(=O)c1ccnc(F)c1F 306892398 345688306 /nfs/dbraw/zinc/68/83/06/345688306.db2.gz INTMWZPGRPDWPZ-UHFFFAOYSA-N -1 3 188.133 0.821 10 30 ACEEHM CN([O-])C(=O)c1cc(F)ccc1N 306896958 345689823 /nfs/dbraw/zinc/68/98/23/345689823.db2.gz RHIUSFAVXQAQKQ-UHFFFAOYSA-N -1 3 184.170 0.869 10 30 ACEEHM N#CCc1cc[n-]c(=O)c1[N+](=O)[O-] 306898215 345690201 /nfs/dbraw/zinc/69/02/01/345690201.db2.gz WKBDTGXFZUXPDX-UHFFFAOYSA-N -1 3 179.135 0.761 10 30 ACEEHM CN([O-])C(=O)c1ccc(=O)[nH]c1 306911581 345695485 /nfs/dbraw/zinc/69/54/85/345695485.db2.gz QTYHKXNPKMREPH-UHFFFAOYSA-N -1 3 168.152 0.248 10 30 ACEEHM CN([O-])C(=O)c1ncccc1N 306920715 345699459 /nfs/dbraw/zinc/69/94/59/345699459.db2.gz NNMYBORWKOGVLM-UHFFFAOYSA-N -1 3 167.168 0.125 10 30 ACEEHM CC(C)[N-]C(=O)C(F)(F)C#N 306925100 345701241 /nfs/dbraw/zinc/70/12/41/345701241.db2.gz LGWZXPWOZWQOQW-UHFFFAOYSA-N -1 3 162.139 0.670 10 30 ACEEHM O=C(NO)c1cc([O-])cs1 306928073 345703380 /nfs/dbraw/zinc/70/33/80/345703380.db2.gz WRGSQPLNYYUKGZ-UHFFFAOYSA-N -1 3 159.166 0.573 10 30 ACEEHM CN([O-])C(=O)c1cc[nH]c(=O)c1 306942849 345710205 /nfs/dbraw/zinc/71/02/05/345710205.db2.gz UMRNNLQZXCNGEU-UHFFFAOYSA-N -1 3 168.152 0.248 10 30 ACEEHM C#CCON=c1nc[n-]c(C)c1F 306944238 345711178 /nfs/dbraw/zinc/71/11/78/345711178.db2.gz XGNJUHPOFCNKPK-UHFFFAOYSA-N -1 3 181.170 0.901 10 30 ACEEHM CN(C)/N=C/c1cccc(O)c1[O-] 306953724 345716680 /nfs/dbraw/zinc/71/66/80/345716680.db2.gz IUHZWAVDTKMNIW-UXBLZVDNSA-N -1 3 180.207 0.993 10 30 ACEEHM Cn1[n-]cc/c1=N\N=C1CCC1 306975330 345729130 /nfs/dbraw/zinc/72/91/30/345729130.db2.gz ZIHPMTMAAIEBKN-DHZHZOJOSA-N -1 3 164.212 0.794 10 30 ACEEHM CN([O-])C(=O)c1ccc(Cl)nn1 306984196 345734161 /nfs/dbraw/zinc/73/41/61/345734161.db2.gz UWXGLQYQOPYFJX-UHFFFAOYSA-N -1 3 187.586 0.591 10 30 ACEEHM O=C(CCn1cc(Cl)cn1)N[O-] 307020957 345758738 /nfs/dbraw/zinc/75/87/38/345758738.db2.gz UAFKTWQLMJAXSM-UHFFFAOYSA-N -1 3 189.602 0.432 10 30 ACEEHM C#C[C@@H](C)OC(=O)c1cn[n-]c1 307027195 345763690 /nfs/dbraw/zinc/76/36/90/345763690.db2.gz ZMKLOFQDBXTVDI-ZCFIWIBFSA-N -1 3 164.164 0.588 10 30 ACEEHM C#C[C@H](C)OC(=O)c1cn[n-]c1 307027194 345763713 /nfs/dbraw/zinc/76/37/13/345763713.db2.gz ZMKLOFQDBXTVDI-LURJTMIESA-N -1 3 164.164 0.588 10 30 ACEEHM CCc1cnc(/C(N)=N/[O-])s1 307039934 345771789 /nfs/dbraw/zinc/77/17/89/345771789.db2.gz HOKUFGVOVLKBCA-UHFFFAOYSA-N -1 3 171.225 0.800 10 30 ACEEHM O=C(NO)c1cc(Cl)[n-]c(=O)c1 307075230 345795129 /nfs/dbraw/zinc/79/51/29/345795129.db2.gz FCIJXCQMBCOOHV-UHFFFAOYSA-N -1 3 188.570 0.560 10 30 ACEEHM Cc1n[nH]cc1C(=O)N(C)[O-] 307083159 345799896 /nfs/dbraw/zinc/79/98/96/345799896.db2.gz HWXWVAPBQZHUOJ-UHFFFAOYSA-N -1 3 155.157 0.179 10 30 ACEEHM C[C@@H](C(=O)N[O-])c1ccc(N)cc1 307095956 345807454 /nfs/dbraw/zinc/80/74/54/345807454.db2.gz CWQHHRXIKMUSIK-ZCFIWIBFSA-N -1 3 180.207 0.878 10 30 ACEEHM C[C@H](C(=O)N[O-])c1ccc(N)cc1 307095955 345807592 /nfs/dbraw/zinc/80/75/92/345807592.db2.gz CWQHHRXIKMUSIK-LURJTMIESA-N -1 3 180.207 0.878 10 30 ACEEHM CN([O-])C(=O)c1cccc(N)c1F 307103884 345811875 /nfs/dbraw/zinc/81/18/75/345811875.db2.gz FIBVWFUPSCBFAN-UHFFFAOYSA-N -1 3 184.170 0.869 10 30 ACEEHM N#Cc1nc(N)ccc1[O-] 307110432 345815479 /nfs/dbraw/zinc/81/54/79/345815479.db2.gz LPTKUKBZLNRYOI-UHFFFAOYSA-N -1 3 135.126 0.241 10 30 ACEEHM CCN([O-])C(=O)[C@@H](C)OC 307112984 345817005 /nfs/dbraw/zinc/81/70/05/345817005.db2.gz ALCYZTVFZXMCAX-RXMQYKEDSA-N -1 3 147.174 0.259 10 30 ACEEHM CCN([O-])C(=O)[C@H](C)OC 307112985 345817153 /nfs/dbraw/zinc/81/71/53/345817153.db2.gz ALCYZTVFZXMCAX-YFKPBYRVSA-N -1 3 147.174 0.259 10 30 ACEEHM CN([O-])C(=O)c1c[nH]ccc1=O 307121008 345820781 /nfs/dbraw/zinc/82/07/81/345820781.db2.gz IMCIKOQLQFCNFO-UHFFFAOYSA-N -1 3 168.152 0.248 10 30 ACEEHM CN([O-])C(=O)c1cc(N)ccc1F 307124043 345822943 /nfs/dbraw/zinc/82/29/43/345822943.db2.gz QEEAJFSHKZBHEQ-UHFFFAOYSA-N -1 3 184.170 0.869 10 30 ACEEHM CCc1nc(C#N)cc(=O)[n-]1 307146336 345839608 /nfs/dbraw/zinc/83/96/08/345839608.db2.gz NNIJZVXWZDRBPN-UHFFFAOYSA-N -1 3 149.153 0.616 10 30 ACEEHM O=C(N[O-])C(=O)c1ccc(F)cc1 307147851 345840656 /nfs/dbraw/zinc/84/06/56/345840656.db2.gz OOXVVPBAWALOBO-UHFFFAOYSA-N -1 3 183.138 0.514 10 30 ACEEHM C#CCON=C([O-])Nc1cn[nH]c1 307156393 345848483 /nfs/dbraw/zinc/84/84/83/345848483.db2.gz FXIOCPUXQGDJDL-UHFFFAOYSA-N -1 3 180.167 0.096 10 30 ACEEHM C#CCO[N-]C(=O)Nc1cn[nH]c1 307156393 345848484 /nfs/dbraw/zinc/84/84/84/345848484.db2.gz FXIOCPUXQGDJDL-UHFFFAOYSA-N -1 3 180.167 0.096 10 30 ACEEHM C#Cc1cc(Cl)n[n-]c1=O 307187032 345874302 /nfs/dbraw/zinc/87/43/02/345874302.db2.gz VGPHETSYVXCNAS-UHFFFAOYSA-N -1 3 154.556 0.405 10 30 ACEEHM CCN([O-])C(=O)c1csc(N)n1 307217277 345898511 /nfs/dbraw/zinc/89/85/11/345898511.db2.gz UQNISPZSXZKRBK-UHFFFAOYSA-N -1 3 187.224 0.577 10 30 ACEEHM N/N=C1/C(=O)[N-]c2c(F)cccc21 307218239 345898932 /nfs/dbraw/zinc/89/89/32/345898932.db2.gz NGGOSHXGMCSBQT-UHFFFAOYSA-N -1 3 179.154 0.441 10 30 ACEEHM CC1=CC=C/C(=N/[O-])C1=O 307221986 345901659 /nfs/dbraw/zinc/90/16/59/345901659.db2.gz QICWJUATXMUPMJ-VURMDHGXSA-N -1 3 137.138 0.902 10 30 ACEEHM CC#CCN1CC(C)(C(=O)[O-])C1 307228006 345905266 /nfs/dbraw/zinc/90/52/66/345905266.db2.gz GVOINTVVALFJPT-UHFFFAOYSA-N -1 3 167.208 0.416 10 30 ACEEHM C=CCN(C)/C=C/C(=O)[O-] 307252986 345924629 /nfs/dbraw/zinc/92/46/29/345924629.db2.gz UFWLJLVVQQCSOF-GQCTYLIASA-N -1 3 141.170 0.703 10 30 ACEEHM C#CCN1CC(C)(C(=O)[O-])C1 307268154 345936610 /nfs/dbraw/zinc/93/66/10/345936610.db2.gz LRJRBFIFEMCEHB-UHFFFAOYSA-N -1 3 153.181 0.026 10 30 ACEEHM CC(C)=C(F)C(=O)N[O-] 307276087 345941641 /nfs/dbraw/zinc/94/16/41/345941641.db2.gz UJEOUPRGMREZOK-UHFFFAOYSA-N -1 3 133.122 0.755 10 30 ACEEHM O=C(N[O-])[C@@H]1CCc2n[nH]cc2C1 307296556 345953555 /nfs/dbraw/zinc/95/35/55/345953555.db2.gz OUIZWQYDISYUPO-RXMQYKEDSA-N -1 3 181.195 0.020 10 30 ACEEHM O=C(N[O-])[C@H]1CCc2n[nH]cc2C1 307296557 345953622 /nfs/dbraw/zinc/95/36/22/345953622.db2.gz OUIZWQYDISYUPO-YFKPBYRVSA-N -1 3 181.195 0.020 10 30 ACEEHM O=C(Cc1ccc(Cl)nc1)N[O-] 307300706 345956002 /nfs/dbraw/zinc/95/60/02/345956002.db2.gz SQKIIVAOIVRGTC-UHFFFAOYSA-N -1 3 186.598 0.783 10 30 ACEEHM C=C(CN1CCC1)C(=O)[O-] 307327530 345973914 /nfs/dbraw/zinc/97/39/14/345973914.db2.gz IYZJJZCYGKUXAH-UHFFFAOYSA-N -1 3 141.170 0.333 10 30 ACEEHM CN([O-])C(=O)[C@H](N)C(C)(C)C 307336875 345979565 /nfs/dbraw/zinc/97/95/65/345979565.db2.gz BYUQCQJZMBVQRE-YFKPBYRVSA-N -1 3 160.217 0.207 10 30 ACEEHM CC[C@H]1C[C@@H]1C(=O)N[O-] 307351403 345988460 /nfs/dbraw/zinc/98/84/60/345988460.db2.gz ZSKIPSAJHVOETF-WHFBIAKZSA-N -1 3 129.159 0.538 10 30 ACEEHM CC[C@H]1C[C@H]1C(=O)N[O-] 307351402 345988493 /nfs/dbraw/zinc/98/84/93/345988493.db2.gz ZSKIPSAJHVOETF-CRCLSJGQSA-N -1 3 129.159 0.538 10 30 ACEEHM C#CC(=O)Nc1nc(C)ccc1[O-] 307353519 345989839 /nfs/dbraw/zinc/98/98/39/345989839.db2.gz CRJALRSWIDHOSJ-UHFFFAOYSA-N -1 3 176.175 0.667 10 30 ACEEHM Cn1ccnc1C([O-])=CC=O 307358644 345992723 /nfs/dbraw/zinc/99/27/23/345992723.db2.gz YYUOCQIBCNTGCA-GORDUTHDSA-N -1 3 152.153 0.675 10 30 ACEEHM Cn1ccnc1C(=O)C=C[O-] 307358644 345992725 /nfs/dbraw/zinc/99/27/25/345992725.db2.gz YYUOCQIBCNTGCA-GORDUTHDSA-N -1 3 152.153 0.675 10 30 ACEEHM CN([O-])C(=O)c1ccc(N)cc1F 307360825 345994549 /nfs/dbraw/zinc/99/45/49/345994549.db2.gz GTIQWDUZRBXTQO-UHFFFAOYSA-N -1 3 184.170 0.869 10 30 ACEEHM CC#CC(=O)Nc1nnc(SC)[n-]1 307379570 346005472 /nfs/dbraw/zinc/00/54/72/346005472.db2.gz YWUMHZDIYUXQSG-UHFFFAOYSA-N -1 3 196.235 0.488 10 30 ACEEHM CC#CC(=O)Nc1nc(SC)n[n-]1 307379570 346005474 /nfs/dbraw/zinc/00/54/74/346005474.db2.gz YWUMHZDIYUXQSG-UHFFFAOYSA-N -1 3 196.235 0.488 10 30 ACEEHM CC#CC(=O)Nc1n[n-]c(SC)n1 307379570 346005478 /nfs/dbraw/zinc/00/54/78/346005478.db2.gz YWUMHZDIYUXQSG-UHFFFAOYSA-N -1 3 196.235 0.488 10 30 ACEEHM C#Cc1cc(=O)[n-]c(CC)n1 307416840 346030171 /nfs/dbraw/zinc/03/01/71/346030171.db2.gz WAUDAOIQUWVGQK-UHFFFAOYSA-N -1 3 148.165 0.726 10 30 ACEEHM C#Cc1cc(=O)[n-]cn1 307417330 346030477 /nfs/dbraw/zinc/03/04/77/346030477.db2.gz OGLHBKBVANTORX-UHFFFAOYSA-N -1 3 120.111 0.164 10 30 ACEEHM C#CCON=c1ccc(C#N)c[n-]1 307417633 346030487 /nfs/dbraw/zinc/03/04/87/346030487.db2.gz WNZRPFQJOWPDOD-UHFFFAOYSA-N -1 3 173.175 0.930 10 30 ACEEHM C#CCN[C@H]1C=C[C@@H](C(=O)[O-])C1 307438210 346040184 /nfs/dbraw/zinc/04/01/84/346040184.db2.gz RLUGBTZIKDVNCX-SFYZADRCSA-N -1 3 165.192 0.239 10 30 ACEEHM C#CCN[C@@H]1C=C[C@@H](C(=O)[O-])C1 307438208 346040189 /nfs/dbraw/zinc/04/01/89/346040189.db2.gz RLUGBTZIKDVNCX-HTQZYQBOSA-N -1 3 165.192 0.239 10 30 ACEEHM C#CCN[C@@H]1C=C[C@H](C(=O)[O-])C1 307438209 346040260 /nfs/dbraw/zinc/04/02/60/346040260.db2.gz RLUGBTZIKDVNCX-JGVFFNPUSA-N -1 3 165.192 0.239 10 30 ACEEHM CN([O-])C(=O)c1cnc(Cl)cn1 307446513 346045549 /nfs/dbraw/zinc/04/55/49/346045549.db2.gz GXQPDPWSMWPLBW-UHFFFAOYSA-N -1 3 187.586 0.591 10 30 ACEEHM C(=NN=c1[n-]nc[nH]1)c1cc[nH]c1 307457723 346052915 /nfs/dbraw/zinc/05/29/15/346052915.db2.gz GKKWVGFIFQGPTD-ONNFQVAWSA-N -1 3 176.183 0.579 10 30 ACEEHM O=C(N[O-])c1cnc(Cl)cn1 307492098 346072299 /nfs/dbraw/zinc/07/22/99/346072299.db2.gz PYYAECMJRPJIJM-UHFFFAOYSA-N -1 3 173.559 0.249 10 30 ACEEHM O=C(N[O-])c1scnc1Cl 307494446 346074298 /nfs/dbraw/zinc/07/42/98/346074298.db2.gz RENSAOULEOHDLR-UHFFFAOYSA-N -1 3 178.600 0.916 10 30 ACEEHM CCN([O-])C(=O)c1cn[nH]c1 307501487 346077532 /nfs/dbraw/zinc/07/75/32/346077532.db2.gz NHKUAUOQKDHVOZ-UHFFFAOYSA-N -1 3 155.157 0.261 10 30 ACEEHM O=C(Cc1cccc([O-])c1F)NO 307519069 346087827 /nfs/dbraw/zinc/08/78/27/346087827.db2.gz MCOHQJQTBCLORB-UHFFFAOYSA-N -1 3 185.154 0.579 10 30 ACEEHM COS(=O)(=O)c1c(C)n[n-]c1C 307524535 346091626 /nfs/dbraw/zinc/09/16/26/346091626.db2.gz CYRIFCPBYSNADC-UHFFFAOYSA-N -1 3 190.224 0.362 10 30 ACEEHM C#CCON=c1cnc(N)c[n-]1 307544880 346103554 /nfs/dbraw/zinc/10/35/54/346103554.db2.gz ITNWYDWLAXQYNC-UHFFFAOYSA-N -1 3 164.168 0.036 10 30 ACEEHM CN([O-])C(=O)c1ccc(F)nc1 307556458 346111109 /nfs/dbraw/zinc/11/11/09/346111109.db2.gz JVZZRIYLADUKLG-UHFFFAOYSA-N -1 3 170.143 0.682 10 30 ACEEHM N/N=C/c1c(F)ccc([O-])c1F 307581738 346127215 /nfs/dbraw/zinc/12/72/15/346127215.db2.gz SABDEHMDCNWYPQ-QDEBKDIKSA-N -1 3 172.134 0.963 10 30 ACEEHM C#C[C@](C)(CC)N1CC(=O)[N-]C1=O 307592615 346134255 /nfs/dbraw/zinc/13/42/55/346134255.db2.gz FLMRMNRPXHJVEP-SECBINFHSA-N -1 3 180.207 0.340 10 30 ACEEHM C#C[C@@](C)(CC)N1CC(=O)[N-]C1=O 307592616 346134289 /nfs/dbraw/zinc/13/42/89/346134289.db2.gz FLMRMNRPXHJVEP-VIFPVBQESA-N -1 3 180.207 0.340 10 30 ACEEHM CN([O-])C(=O)c1cccc(=O)[nH]1 307643742 346164634 /nfs/dbraw/zinc/16/46/34/346164634.db2.gz PZKDMEPTQYCOCC-UHFFFAOYSA-N -1 3 168.152 0.248 10 30 ACEEHM CN([O-])C(=O)c1ccncc1F 307668133 346173251 /nfs/dbraw/zinc/17/32/51/346173251.db2.gz PTNISLQYSUZBCR-UHFFFAOYSA-N -1 3 170.143 0.682 10 30 ACEEHM CN([O-])C(=O)c1ccnc(F)c1 307678414 346178369 /nfs/dbraw/zinc/17/83/69/346178369.db2.gz OFAWIHQSYCLFLA-UHFFFAOYSA-N -1 3 170.143 0.682 10 30 ACEEHM CC(=N[O-])c1cc[nH]n1 307770008 346228591 /nfs/dbraw/zinc/22/85/91/346228591.db2.gz BHVNLJSTCFLIAI-UHFFFAOYSA-N -1 3 125.131 0.608 10 30 ACEEHM N/N=C/c1cc([O-])cc(F)c1 307721235 346202375 /nfs/dbraw/zinc/20/23/75/346202375.db2.gz QCJAGZPJNWNYPQ-ONNFQVAWSA-N -1 3 154.144 0.824 10 30 ACEEHM C=C(CN1CC=CC1)C(=O)[O-] 307722155 346203203 /nfs/dbraw/zinc/20/32/03/346203203.db2.gz YBKCQDFMSBOSHY-UHFFFAOYSA-N -1 3 153.181 0.499 10 30 ACEEHM O=CC=C([O-])c1ccncn1 307734017 346210040 /nfs/dbraw/zinc/21/00/40/346210040.db2.gz OIBCYTMQOUIKCJ-DUXPYHPUSA-N -1 3 150.137 0.731 10 30 ACEEHM C[C@H]1CC(=O)CC[C@H]1C(=O)N[O-] 307745181 346215301 /nfs/dbraw/zinc/21/53/01/346215301.db2.gz QZTREEMCDSRPLP-CAHLUQPWSA-N -1 3 171.196 0.497 10 30 ACEEHM C[C@@H]1CC(=O)CC[C@H]1C(=O)N[O-] 307745183 346215360 /nfs/dbraw/zinc/21/53/60/346215360.db2.gz QZTREEMCDSRPLP-IYSWYEEDSA-N -1 3 171.196 0.497 10 30 ACEEHM C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[O-] 307745184 346215415 /nfs/dbraw/zinc/21/54/15/346215415.db2.gz QZTREEMCDSRPLP-VDTYLAMSSA-N -1 3 171.196 0.497 10 30 ACEEHM C[C@H]1CC(=O)CC[C@@H]1C(=O)N[O-] 307745182 346215446 /nfs/dbraw/zinc/21/54/46/346215446.db2.gz QZTREEMCDSRPLP-FSPLSTOPSA-N -1 3 171.196 0.497 10 30 ACEEHM CC[N-]C(=O)C(F)(F)C#N 307746929 346216986 /nfs/dbraw/zinc/21/69/86/346216986.db2.gz WZQCZMVEOPNRPN-UHFFFAOYSA-N -1 3 148.112 0.281 10 30 ACEEHM N#CCC(=O)Nc1ccncc1[O-] 307758193 346225895 /nfs/dbraw/zinc/22/58/95/346225895.db2.gz NVLGEHZKDZWRLM-UHFFFAOYSA-N -1 3 177.163 0.639 10 30 ACEEHM CSc1[n-]sc(=NN)c1C#N 307774711 346228409 /nfs/dbraw/zinc/22/84/09/346228409.db2.gz JJZSPHKUZGIWES-UHFFFAOYSA-N -1 3 186.265 0.444 10 30 ACEEHM CC(=N[O-])c1csc(N)n1 307770552 346228648 /nfs/dbraw/zinc/22/86/48/346228648.db2.gz BUJNUJSCWOUYEV-UHFFFAOYSA-N -1 3 157.198 0.924 10 30 ACEEHM CC(C)C=NN=c1cc[n-]n1C 307971976 346244935 /nfs/dbraw/zinc/24/49/35/346244935.db2.gz YRHBHSVVTAQCPM-UHFFFAOYSA-N -1 3 166.228 0.896 10 30 ACEEHM CNN=Cc1c([O-])cccc1OC 308267143 346278989 /nfs/dbraw/zinc/27/89/89/346278989.db2.gz QFFJBHGMGUJYKX-UHFFFAOYSA-N -1 3 180.207 0.954 10 30 ACEEHM COc1ccc(/C=N/CCO)c([O-])c1 308624290 346315489 /nfs/dbraw/zinc/31/54/89/346315489.db2.gz IYZHUQHAPYOQTC-YRNVUSSQSA-N -1 3 195.218 0.812 10 30 ACEEHM CC(C)=NN=c1cc[n-]n1C 379208425 346490047 /nfs/dbraw/zinc/49/00/47/346490047.db2.gz COWXEICDRSHHTJ-UHFFFAOYSA-N -1 3 152.201 0.650 10 30 ACEEHM CC(=N[O-])c1c(C)[nH]c(=O)[nH]c1=O 379396273 346516036 /nfs/dbraw/zinc/51/60/36/346516036.db2.gz COPQTADXRBHNQT-UHFFFAOYSA-N -1 3 183.167 0.394 10 30 ACEEHM N#Cc1cncc(=S)[n-]1 401639658 346613814 /nfs/dbraw/zinc/61/38/14/346613814.db2.gz DNUHGVNXVPZXCB-UHFFFAOYSA-N -1 3 137.167 0.637 10 30 ACEEHM Cc1cc(C(N)=N[O-])sn1 404444592 346643034 /nfs/dbraw/zinc/64/30/34/346643034.db2.gz JMGRBJWFWBHUPL-UHFFFAOYSA-N -1 3 157.198 0.546 10 30 ACEEHM NC(=N[O-])c1ccns1 404478821 346644938 /nfs/dbraw/zinc/64/49/38/346644938.db2.gz UQOJGHFVAYIRBQ-UHFFFAOYSA-N -1 3 143.171 0.238 10 30 ACEEHM CC(C)(C#N)CN1CC(=O)[N-]C1=O 405150826 346658637 /nfs/dbraw/zinc/65/86/37/346658637.db2.gz DWOVYSVZBORMSY-UHFFFAOYSA-N -1 3 181.195 0.088 10 30 ACEEHM C[C@]1(CO)CCC(=O)C=C1[O-] 584624639 346732419 /nfs/dbraw/zinc/73/24/19/346732419.db2.gz AOMFUPZLOHZWMI-MRVPVSSYSA-N -1 3 156.181 0.790 10 30 ACEEHM C[C@@]1(C#N)CCC(=O)C=C1[O-] 584600743 346720413 /nfs/dbraw/zinc/72/04/13/346720413.db2.gz ZWBCFYFQKRXYMP-QMMMGPOBSA-N -1 3 151.165 0.838 10 30 ACEEHM C[C@@]1(C#N)CCC([O-])=CC1=O 584600743 346720416 /nfs/dbraw/zinc/72/04/16/346720416.db2.gz ZWBCFYFQKRXYMP-QMMMGPOBSA-N -1 3 151.165 0.838 10 30 ACEEHM C[C@]1(C#N)CCC(=O)C=C1[O-] 584600740 346720537 /nfs/dbraw/zinc/72/05/37/346720537.db2.gz ZWBCFYFQKRXYMP-MRVPVSSYSA-N -1 3 151.165 0.838 10 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QXTDAXZXINYNMT-UHFFFAOYSA-N -1 3 179.179 0.131 10 30 ACEEHM Cc1cc(C#N)ccc1C(=N[O-])NO 584647736 346741341 /nfs/dbraw/zinc/74/13/41/346741341.db2.gz VNCHHMFXHWCADP-UHFFFAOYSA-N -1 3 191.190 0.981 10 30 ACEEHM C/C(=N\[O-])c1ccn(C)n1 584647713 346741389 /nfs/dbraw/zinc/74/13/89/346741389.db2.gz TYJRBRKNVYWWQU-VMPITWQZSA-N -1 3 139.158 0.618 10 30 ACEEHM [O-]N=C(NO)c1ccc(O)cc1 584647471 346741427 /nfs/dbraw/zinc/74/14/27/346741427.db2.gz VRHNCHVYBYIPLE-UHFFFAOYSA-N -1 3 168.152 0.507 10 30 ACEEHM COc1ccc(C(=N[O-])NO)cc1 584651047 346742491 /nfs/dbraw/zinc/74/24/91/346742491.db2.gz TWAGAHIIJYYRPZ-UHFFFAOYSA-N -1 3 182.179 0.810 10 30 ACEEHM NCC#Cc1ncccc1C(=O)[O-] 585144847 346759041 /nfs/dbraw/zinc/75/90/41/346759041.db2.gz JFPNESVYGKDBJQ-UHFFFAOYSA-N -1 3 176.175 0.090 10 30 ACEEHM N#CCC(=O)NCc1ncccc1[O-] 619423201 347199630 /nfs/dbraw/zinc/19/96/30/347199630.db2.gz YLCZDIXLVKIUKQ-UHFFFAOYSA-N -1 3 191.190 0.317 10 30 ACEEHM [O-]c1ccc(/C=N/n2cncn2)cc1 248288 351274086 /nfs/dbraw/zinc/27/40/86/351274086.db2.gz VCYZLGOMNUOJMA-VZUCSPMQSA-N -1 3 188.190 0.866 10 30 ACEEHM [O-]c1ccccc1/C=N/n1cncn1 248286 351274656 /nfs/dbraw/zinc/27/46/56/351274656.db2.gz IPGGERJNJCRBOK-VZUCSPMQSA-N -1 3 188.190 0.866 10 30 ACEEHM NC([S-])=C1C=CC(=O)C=C1 2540612 351309948 /nfs/dbraw/zinc/30/99/48/351309948.db2.gz DOCQBKMMNPJLOR-UHFFFAOYSA-N -1 3 153.206 0.782 10 30 ACEEHM [O-]c1cccc(/C=N/n2cncn2)c1 4738499 351331985 /nfs/dbraw/zinc/33/19/85/351331985.db2.gz ZSPPZRPEPPSVDW-VZUCSPMQSA-N -1 3 188.190 0.866 10 30 ACEEHM [O-]/N=C\c1ccccc1CO 39062101 351486812 /nfs/dbraw/zinc/48/68/12/351486812.db2.gz IYJNYYVRBZPQPR-UITAMQMPSA-N -1 3 151.165 0.987 10 30 ACEEHM [O-]/N=C\c1ccc(CO)cc1 39062131 351486888 /nfs/dbraw/zinc/48/68/88/351486888.db2.gz DTMHHXCNEAGIRG-UITAMQMPSA-N -1 3 151.165 0.987 10 30 ACEEHM CC[C@@H](C)[C@H](NCCC#N)C(=O)[O-] 48544806 351547488 /nfs/dbraw/zinc/54/74/88/351547488.db2.gz SYLKPFKVJHIHES-SFYZADRCSA-N -1 3 184.239 0.989 10 30 ACEEHM CC[C@@H](C)[C@@H](NCCC#N)C(=O)[O-] 48544810 351547544 /nfs/dbraw/zinc/54/75/44/351547544.db2.gz SYLKPFKVJHIHES-HTQZYQBOSA-N -1 3 184.239 0.989 10 30 ACEEHM Cc1cc(=O)cc(C#N)[n-]1 259470942 351875230 /nfs/dbraw/zinc/87/52/30/351875230.db2.gz BKFWXOJMRNAEIQ-UHFFFAOYSA-N -1 3 134.138 0.967 10 30 ACEEHM N#Cc1cn[n-]c(=S)c1 260706956 351886200 /nfs/dbraw/zinc/88/62/00/351886200.db2.gz VGNYLFPDSQYFLA-UHFFFAOYSA-N -1 3 137.167 0.637 10 30 ACEEHM Cc1ncc(C#N)c(=S)[n-]1 261181930 351890341 /nfs/dbraw/zinc/89/03/41/351890341.db2.gz FLQBZVLZZFNEJU-UHFFFAOYSA-N -1 3 151.194 0.945 10 30 ACEEHM C#Cc1cc(=O)[n-]c(C)n1 306934141 351976158 /nfs/dbraw/zinc/97/61/58/351976158.db2.gz DXYOZAKFOFAHGS-UHFFFAOYSA-N -1 3 134.138 0.472 10 30 ACEEHM [O-]c1ccccc1/C=N/C[C@@H](O)CO 308340077 352049191 /nfs/dbraw/zinc/04/91/91/352049191.db2.gz XWLNTSFXBFTPKL-JTTRITNRSA-N -1 3 195.218 0.164 10 30 ACEEHM [O-]c1ccccc1/C=N/C[C@H](O)CO 308340078 352049463 /nfs/dbraw/zinc/04/94/63/352049463.db2.gz XWLNTSFXBFTPKL-WUFUFFIZSA-N -1 3 195.218 0.164 10 30 ACEEHM N#C[C@@]1([S-])CSN(S)C1 575419750 352198284 /nfs/dbraw/zinc/19/82/84/352198284.db2.gz SJIMKYAHLPVFKS-BYPYZUCNSA-N -1 3 178.307 0.987 10 30 ACEEHM N#C[C@]1([S-])CSN(S)C1 575419751 352198326 /nfs/dbraw/zinc/19/83/26/352198326.db2.gz SJIMKYAHLPVFKS-SCSAIBSYSA-N -1 3 178.307 0.987 10 30 ACEEHM Cn1[n-]cc/c1=N\N=C1CCSC1 575453121 352218831 /nfs/dbraw/zinc/21/88/31/352218831.db2.gz DBQHIQWWXMNTON-WEUQBPLZSA-N -1 3 196.279 0.747 10 30 ACEEHM C#CC1CCN(/C=C/C(=O)[O-])CC1 575453915 352222473 /nfs/dbraw/zinc/22/24/73/352222473.db2.gz QNGXZRBHAQMUHA-VMPITWQZSA-N -1 3 179.219 0.930 10 30 ACEEHM O=CC=C([O-])C1(Cl)CC1 575454490 352224842 /nfs/dbraw/zinc/22/48/42/352224842.db2.gz ZFCPDULHMXWJLI-UHFFFAOYSA-N -1 3 146.573 0.916 10 30 ACEEHM CC(C)/C=N/N=c1cc[n-]n1C 575455712 352226990 /nfs/dbraw/zinc/22/69/90/352226990.db2.gz YRHBHSVVTAQCPM-FTSZSPGESA-N -1 3 166.228 0.896 10 30 ACEEHM O=C([N-]O)c1ccnc(F)c1F 575459127 352239104 /nfs/dbraw/zinc/23/91/04/352239104.db2.gz PAYUYRPSHSSWND-UHFFFAOYSA-N -1 3 174.106 0.479 10 30 ACEEHM O=C(N[O-])c1ccc(Cl)nn1 575461372 352247387 /nfs/dbraw/zinc/24/73/87/352247387.db2.gz AVXLNEAFACLEME-UHFFFAOYSA-N -1 3 173.559 0.249 10 30 ACEEHM N#C[C@@H]1CCC[C@@H]1[C@@H](N)C(=O)[O-] 575462547 352252212 /nfs/dbraw/zinc/25/22/12/352252212.db2.gz MRBGDVQGQGXAER-LYFYHCNISA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@@H]1CCC[C@H]1[C@H](N)C(=O)[O-] 575462549 352252247 /nfs/dbraw/zinc/25/22/47/352252247.db2.gz MRBGDVQGQGXAER-XVMARJQXSA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@@H]1CCC[C@@H]1[C@H](N)C(=O)[O-] 575462546 352252322 /nfs/dbraw/zinc/25/23/22/352252322.db2.gz MRBGDVQGQGXAER-ACZMJKKPSA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@@H]1CCC[C@H]1[C@@H](N)C(=O)[O-] 575462548 352252401 /nfs/dbraw/zinc/25/24/01/352252401.db2.gz MRBGDVQGQGXAER-RRKCRQDMSA-N -1 3 168.196 0.338 10 30 ACEEHM C=C(CN1CC[C@@H]1C)C(=O)[O-] 575464694 352260082 /nfs/dbraw/zinc/26/00/82/352260082.db2.gz PFFGAPQHFOOXKE-ZETCQYMHSA-N -1 3 155.197 0.721 10 30 ACEEHM C=C(CN1CC[C@H]1C)C(=O)[O-] 575464693 352260166 /nfs/dbraw/zinc/26/01/66/352260166.db2.gz PFFGAPQHFOOXKE-SSDOTTSWSA-N -1 3 155.197 0.721 10 30 ACEEHM C#C[C@H]1CCCN(/C=C/C(=O)[O-])C1 575465858 352265458 /nfs/dbraw/zinc/26/54/58/352265458.db2.gz WNQKEYQIYXZOHO-IWGCBNPKSA-N -1 3 179.219 0.930 10 30 ACEEHM C#C[C@@H]1CCCN(/C=C/C(=O)[O-])C1 575465859 352265556 /nfs/dbraw/zinc/26/55/56/352265556.db2.gz WNQKEYQIYXZOHO-VPIOIWJLSA-N -1 3 179.219 0.930 10 30 ACEEHM Cn1[n-]cc/c1=N\N=C1CCOC1 575467510 352270994 /nfs/dbraw/zinc/27/09/94/352270994.db2.gz GWJRBOPENTZSDJ-WEUQBPLZSA-N -1 3 180.211 0.030 10 30 ACEEHM Cc1cc(C(=O)N[O-])nc(Cl)n1 575469278 352278563 /nfs/dbraw/zinc/27/85/63/352278563.db2.gz KOSMSZUKUPRCCE-UHFFFAOYSA-N -1 3 187.586 0.557 10 30 ACEEHM O=C([N-]O)c1cc(F)cnc1Cl 575472056 352289061 /nfs/dbraw/zinc/28/90/61/352289061.db2.gz FYPQRGDYPQEAGQ-UHFFFAOYSA-N -1 3 190.561 0.993 10 30 ACEEHM CN([O-])C(=O)c1cccnc1N 575490226 352356702 /nfs/dbraw/zinc/35/67/02/352356702.db2.gz ZMHFSVHKAMLFPG-UHFFFAOYSA-N -1 3 167.168 0.125 10 30 ACEEHM C=C(C)C([O-])=C1CCCS1(=O)=O 575492686 352368736 /nfs/dbraw/zinc/36/87/36/352368736.db2.gz JGTKJDXASXQZIS-SSDOTTSWSA-N -1 3 188.248 0.709 10 30 ACEEHM C=C(C)C([O-])=C1CCCS1(=O)=O 575492687 352368861 /nfs/dbraw/zinc/36/88/61/352368861.db2.gz JGTKJDXASXQZIS-ZETCQYMHSA-N -1 3 188.248 0.709 10 30 ACEEHM CN([O-])C(=O)C1CCC(=O)CC1 575494035 352376450 /nfs/dbraw/zinc/37/64/50/352376450.db2.gz TZHZNTJKMNVSAI-UHFFFAOYSA-N -1 3 171.196 0.593 10 30 ACEEHM C=CC([O-])=C1CCCS1(=O)=O 575494490 352378725 /nfs/dbraw/zinc/37/87/25/352378725.db2.gz ZQKRPAWKLKYBTK-SSDOTTSWSA-N -1 3 174.221 0.319 10 30 ACEEHM C=CC([O-])=C1CCCS1(=O)=O 575494494 352378748 /nfs/dbraw/zinc/37/87/48/352378748.db2.gz ZQKRPAWKLKYBTK-ZETCQYMHSA-N -1 3 174.221 0.319 10 30 ACEEHM C=C1CCN(/C=C/C(=O)[O-])C1 575501694 352413632 /nfs/dbraw/zinc/41/36/32/352413632.db2.gz NTNSMJBDJVTVMV-HWKANZROSA-N -1 3 153.181 0.847 10 30 ACEEHM O=C(C=CCl)c1cnn[n-]1 575517215 352496190 /nfs/dbraw/zinc/49/61/90/352496190.db2.gz JYSLGLDJBRVZCR-OWOJBTEDSA-N -1 3 157.560 0.740 10 30 ACEEHM O=C(C=CCl)c1c[n-]nn1 575517215 352496194 /nfs/dbraw/zinc/49/61/94/352496194.db2.gz JYSLGLDJBRVZCR-OWOJBTEDSA-N -1 3 157.560 0.740 10 30 ACEEHM O=C(C=CCl)c1cn[n-]n1 575517215 352496195 /nfs/dbraw/zinc/49/61/95/352496195.db2.gz JYSLGLDJBRVZCR-OWOJBTEDSA-N -1 3 157.560 0.740 10 30 ACEEHM C[C@H](C(=O)[O-])N1CC[C@](C)(C#N)C1 575522847 352523229 /nfs/dbraw/zinc/52/32/29/352523229.db2.gz JNEGSOMSJIOITO-VXNVDRBHSA-N -1 3 182.223 0.695 10 30 ACEEHM C[C@@H](C(=O)[O-])N1CC[C@](C)(C#N)C1 575522846 352523287 /nfs/dbraw/zinc/52/32/87/352523287.db2.gz JNEGSOMSJIOITO-IONNQARKSA-N -1 3 182.223 0.695 10 30 ACEEHM C[C@@H](C(=O)[O-])N1CC[C@@](C)(C#N)C1 575522845 352523375 /nfs/dbraw/zinc/52/33/75/352523375.db2.gz JNEGSOMSJIOITO-CBAPKCEASA-N -1 3 182.223 0.695 10 30 ACEEHM C[C@H](C(=O)[O-])N1CC[C@@](C)(C#N)C1 575522844 352523476 /nfs/dbraw/zinc/52/34/76/352523476.db2.gz JNEGSOMSJIOITO-APPZFPTMSA-N -1 3 182.223 0.695 10 30 ACEEHM N#CC1(C[C@H](N)C(=O)[O-])CC1 575540060 352601888 /nfs/dbraw/zinc/60/18/88/352601888.db2.gz KIOPWLCTJASDLK-YFKPBYRVSA-N -1 3 154.169 0.092 10 30 ACEEHM N#CC1(C[C@@H](N)C(=O)[O-])CC1 575540059 352601911 /nfs/dbraw/zinc/60/19/11/352601911.db2.gz KIOPWLCTJASDLK-RXMQYKEDSA-N -1 3 154.169 0.092 10 30 ACEEHM CC(C)(C#N)C[C@H](N)C(=O)[O-] 575540062 352602055 /nfs/dbraw/zinc/60/20/55/352602055.db2.gz KOKAEFGCZGLIHO-YFKPBYRVSA-N -1 3 156.185 0.338 10 30 ACEEHM CC(C)(C#N)C[C@@H](N)C(=O)[O-] 575540061 352602362 /nfs/dbraw/zinc/60/23/62/352602362.db2.gz KOKAEFGCZGLIHO-RXMQYKEDSA-N -1 3 156.185 0.338 10 30 ACEEHM CC=CC(=O)c1cnn[n-]1 575548331 352630807 /nfs/dbraw/zinc/63/08/07/352630807.db2.gz CAONNGQLEDURGI-NSCUHMNNSA-N -1 3 137.142 0.564 10 30 ACEEHM CC=CC(=O)c1c[n-]nn1 575548331 352630811 /nfs/dbraw/zinc/63/08/11/352630811.db2.gz CAONNGQLEDURGI-NSCUHMNNSA-N -1 3 137.142 0.564 10 30 ACEEHM CC=CC(=O)c1cn[n-]n1 575548331 352630812 /nfs/dbraw/zinc/63/08/12/352630812.db2.gz CAONNGQLEDURGI-NSCUHMNNSA-N -1 3 137.142 0.564 10 30 ACEEHM Cn1[n-]cc/c1=N\N=CC1(F)CC1 575552270 352645131 /nfs/dbraw/zinc/64/51/31/352645131.db2.gz ZPJYSHQDGRJQTE-XRIQQKOHSA-N -1 3 182.202 0.742 10 30 ACEEHM N/N=C/c1ccc([O-])cc1F 575553491 352648454 /nfs/dbraw/zinc/64/84/54/352648454.db2.gz ZLQZGGOPIPIDLY-ONNFQVAWSA-N -1 3 154.144 0.824 10 30 ACEEHM N#C[C@H]1CCC[C@H]1[C@@H](N)C(=O)[O-] 575557242 352662772 /nfs/dbraw/zinc/66/27/72/352662772.db2.gz MRBGDVQGQGXAER-FSDSQADBSA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@H]1CCC[C@H]1[C@H](N)C(=O)[O-] 575557243 352662982 /nfs/dbraw/zinc/66/29/82/352662982.db2.gz MRBGDVQGQGXAER-QYNIQEEDSA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@H]1CCC[C@@H]1[C@@H](N)C(=O)[O-] 575557241 352663025 /nfs/dbraw/zinc/66/30/25/352663025.db2.gz MRBGDVQGQGXAER-DSYKOEDSSA-N -1 3 168.196 0.338 10 30 ACEEHM N#C[C@H]1CCC[C@@H]1[C@H](N)C(=O)[O-] 575557244 352663097 /nfs/dbraw/zinc/66/30/97/352663097.db2.gz MRBGDVQGQGXAER-VQVTYTSYSA-N -1 3 168.196 0.338 10 30 ACEEHM Cc1cccc([O-])c1C(=O)NO 575557733 352665191 /nfs/dbraw/zinc/66/51/91/352665191.db2.gz KWBFBVMHJAHELO-UHFFFAOYSA-N -1 3 167.164 0.820 10 30 ACEEHM N#C[C@H]1CCCC[C@@H]1[C@@H](N)C(=O)[O-] 575557917 352666103 /nfs/dbraw/zinc/66/61/03/352666103.db2.gz PVZUMHHKMYQCSE-GJMOJQLCSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@@H]1CCCC[C@@H]1[C@@H](N)C(=O)[O-] 575557910 352666133 /nfs/dbraw/zinc/66/61/33/352666133.db2.gz PVZUMHHKMYQCSE-BIIVOSGPSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@@H]1CCCC[C@H]1[C@@H](N)C(=O)[O-] 575557923 352666350 /nfs/dbraw/zinc/66/63/50/352666350.db2.gz PVZUMHHKMYQCSE-XLPZGREQSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@H]1CCCC[C@H]1[C@H](N)C(=O)[O-] 575557919 352666423 /nfs/dbraw/zinc/66/64/23/352666423.db2.gz PVZUMHHKMYQCSE-PRJMDXOYSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@H]1CCCC[C@H]1[C@@H](N)C(=O)[O-] 575557911 352666540 /nfs/dbraw/zinc/66/65/40/352666540.db2.gz PVZUMHHKMYQCSE-BWZBUEFSSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@@H]1CCCC[C@@H]1[C@H](N)C(=O)[O-] 575557916 352666554 /nfs/dbraw/zinc/66/65/54/352666554.db2.gz PVZUMHHKMYQCSE-FXQIFTODSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@H]1CCCC[C@@H]1[C@H](N)C(=O)[O-] 575557914 352666694 /nfs/dbraw/zinc/66/66/94/352666694.db2.gz PVZUMHHKMYQCSE-CSMHCCOUSA-N -1 3 182.223 0.728 10 30 ACEEHM N#C[C@@H]1CCCC[C@H]1[C@H](N)C(=O)[O-] 575557921 352666742 /nfs/dbraw/zinc/66/67/42/352666742.db2.gz PVZUMHHKMYQCSE-RNJXMRFFSA-N -1 3 182.223 0.728 10 30 ACEEHM Cn1[n-]cc/c1=N\N=CC1CC1 575560900 352678999 /nfs/dbraw/zinc/67/89/99/352678999.db2.gz HFWUMMZTQVDLRJ-GWVBEGLUSA-N -1 3 164.212 0.650 10 30 ACEEHM C#CCN1CC[C@H](C)[C@@H](C(=O)[O-])C1 575561115 352679611 /nfs/dbraw/zinc/67/96/11/352679611.db2.gz YDMSBQBDIBIZTC-IUCAKERBSA-N -1 3 181.235 0.662 10 30 ACEEHM C#CCN1CC[C@H](C)[C@H](C(=O)[O-])C1 575561113 352679719 /nfs/dbraw/zinc/67/97/19/352679719.db2.gz YDMSBQBDIBIZTC-DTWKUNHWSA-N -1 3 181.235 0.662 10 30 ACEEHM C#CCN1CC[C@@H](C)[C@H](C(=O)[O-])C1 575561117 352679874 /nfs/dbraw/zinc/67/98/74/352679874.db2.gz YDMSBQBDIBIZTC-RKDXNWHRSA-N -1 3 181.235 0.662 10 30 ACEEHM C#CCN1CC[C@@H](C)[C@@H](C(=O)[O-])C1 575561099 352679882 /nfs/dbraw/zinc/67/98/82/352679882.db2.gz YDMSBQBDIBIZTC-BDAKNGLRSA-N -1 3 181.235 0.662 10 30 ACEEHM O=C(NO)c1cc([O-])ccc1F 575567607 352712557 /nfs/dbraw/zinc/71/25/57/352712557.db2.gz VQGZFKVCYGXNRW-UHFFFAOYSA-N -1 3 171.127 0.650 10 30 ACEEHM C=C(CN1CC(C)C1)C(=O)[O-] 575570030 352724306 /nfs/dbraw/zinc/72/43/06/352724306.db2.gz JPJCBWRXKBKKRB-UHFFFAOYSA-N -1 3 155.197 0.579 10 30 ACEEHM C#CCN1C[C@H]2C[C@@]2(C(=O)[O-])C1 575571996 352734002 /nfs/dbraw/zinc/73/40/02/352734002.db2.gz SCUYFFXCLZCKTN-VXNVDRBHSA-N -1 3 165.192 0.026 10 30 ACEEHM C#CCN1C[C@@H]2C[C@]2(C(=O)[O-])C1 575571994 352734182 /nfs/dbraw/zinc/73/41/82/352734182.db2.gz SCUYFFXCLZCKTN-CBAPKCEASA-N -1 3 165.192 0.026 10 30 ACEEHM CC#CCN1C[C@@H]2C[C@]2(C(=O)[O-])C1 575572418 352735872 /nfs/dbraw/zinc/73/58/72/352735872.db2.gz VHCWOYPGKVYIIY-WPRPVWTQSA-N -1 3 179.219 0.416 10 30 ACEEHM CC#CCN1C[C@H]2C[C@@]2(C(=O)[O-])C1 575572415 352736226 /nfs/dbraw/zinc/73/62/26/352736226.db2.gz VHCWOYPGKVYIIY-PSASIEDQSA-N -1 3 179.219 0.416 10 30 ACEEHM C[C@H]1C[C@H]1/C=N/N=c1cc[n-]n1C 575574685 352747235 /nfs/dbraw/zinc/74/72/35/352747235.db2.gz RIVASDOUBDFVCG-UGZNSVFXSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@H]1C[C@@H]1/C=N/N=c1cc[n-]n1C 575574682 352747254 /nfs/dbraw/zinc/74/72/54/352747254.db2.gz RIVASDOUBDFVCG-AHTZLVCWSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@@H]1C[C@H]1/C=N/N=c1cc[n-]n1C 575574683 352747305 /nfs/dbraw/zinc/74/73/05/352747305.db2.gz RIVASDOUBDFVCG-HPEWECGFSA-N -1 3 178.239 0.896 10 30 ACEEHM C[C@@H]1C[C@@H]1/C=N/N=c1cc[n-]n1C 575574684 352747314 /nfs/dbraw/zinc/74/73/14/352747314.db2.gz RIVASDOUBDFVCG-NUJLHVKMSA-N -1 3 178.239 0.896 10 30 ACEEHM CC=CC([O-])=C1CCCS1(=O)=O 575578458 352767668 /nfs/dbraw/zinc/76/76/68/352767668.db2.gz AMNMYZMOKIFMKO-BYDTYLDUSA-N -1 3 188.248 0.709 10 30 ACEEHM CC=CC([O-])=C1CCCS1(=O)=O 575578461 352767900 /nfs/dbraw/zinc/76/79/00/352767900.db2.gz AMNMYZMOKIFMKO-KHVHVRLGSA-N -1 3 188.248 0.709 10 30 ACEEHM COc1ccc(/C=N/[O-])cc1CO 575602658 352866423 /nfs/dbraw/zinc/86/64/23/352866423.db2.gz SHTYONMXMIWDJE-BJMVGYQFSA-N -1 3 181.191 0.996 10 30 ACEEHM N#CCc1ccc([N+](=O)[O-])c(N)c1[O-] 575718248 352897451 /nfs/dbraw/zinc/89/74/51/352897451.db2.gz BNZRYWMVHWZVIV-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1c([N+](=O)[O-])ccc(N)c1[O-] 575718276 352897572 /nfs/dbraw/zinc/89/75/72/352897572.db2.gz CQFBPULVXHHYDL-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1cc([O-])c(N)c([N+](=O)[O-])c1 575718568 352898067 /nfs/dbraw/zinc/89/80/67/352898067.db2.gz GKJPVPYQDVXOMH-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1ccc([O-])c(N)c1[N+](=O)[O-] 575718680 352898743 /nfs/dbraw/zinc/89/87/43/352898743.db2.gz ICDJCXGBEJZSIG-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1cc(N)c([N+](=O)[O-])cc1[O-] 575718609 352898830 /nfs/dbraw/zinc/89/88/30/352898830.db2.gz GVNTYXOQUZCGQS-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1c([O-])ccc(N)c1[N+](=O)[O-] 575718983 352899293 /nfs/dbraw/zinc/89/92/93/352899293.db2.gz MEWWAGFLPDAERD-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1cc(N)c([O-])cc1[N+](=O)[O-] 575719076 352899384 /nfs/dbraw/zinc/89/93/84/352899384.db2.gz NYAFQINTYAQFOJ-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1cc([O-])cc([N+](=O)[O-])c1N 575719440 352900080 /nfs/dbraw/zinc/90/00/80/352900080.db2.gz VCUNLWZGJHOVIS-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1c(N)cc([O-])cc1[N+](=O)[O-] 575719303 352900106 /nfs/dbraw/zinc/90/01/06/352900106.db2.gz PJWBMVNCFQCRLF-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#CCc1cc([N+](=O)[O-])cc([O-])c1N 575719417 352900120 /nfs/dbraw/zinc/90/01/20/352900120.db2.gz UGZJZROYTGEFMO-UHFFFAOYSA-N -1 3 193.162 0.949 10 30 ACEEHM N#Cc1cc(N)c([O-])cc1N 575722203 352901878 /nfs/dbraw/zinc/90/18/78/352901878.db2.gz DRQGRINCDWQWHH-UHFFFAOYSA-N -1 3 149.153 0.428 10 30 ACEEHM N#Cc1c(N)cc(N)cc1[O-] 575723027 352902479 /nfs/dbraw/zinc/90/24/79/352902479.db2.gz MKOCYRDZKMRNLM-UHFFFAOYSA-N -1 3 149.153 0.428 10 30 ACEEHM C=CCc1c(C(=O)OC)n(C)[n-]c1=O 584658908 352909780 /nfs/dbraw/zinc/90/97/80/352909780.db2.gz RQIUYJUUAPGJFZ-UHFFFAOYSA-N -1 3 196.206 0.641 10 30 ACEEHM [O-]/N=C/c1ccc(CO)cc1 164961299 371674960 /nfs/dbraw/zinc/67/49/60/371674960.db2.gz DTMHHXCNEAGIRG-WEVVVXLNSA-N -1 3 151.165 0.987 10 30 ACEEHM O=C1C=CC([O-])=C2CC=C12 196370578 371694594 /nfs/dbraw/zinc/69/45/94/371694594.db2.gz ZWSJOIUWKUSEAF-OLQVQODUSA-N -1 3 134.134 0.497 10 30 ACEEHM COc1cccc(C(CN)=N[O-])c1 256113847 371739274 /nfs/dbraw/zinc/73/92/74/371739274.db2.gz AYQBKVLYVDZEKO-UHFFFAOYSA-N -1 3 180.207 0.832 10 30 ACEEHM C=CCN1CC(C)(C(=O)[O-])C1 306969773 375462667 /nfs/dbraw/zinc/46/26/67/375462667.db2.gz PYMFQXPMGXWNNX-UHFFFAOYSA-N -1 3 155.197 0.579 10 30 ACEEHM C=CCN(CC=C)CCOCC(=O)[O-] 652367240 409354825 /nfs/dbraw/zinc/35/48/25/409354825.db2.gz ANNFZPAFTXSPDX-UHFFFAOYSA-N -1 3 199.250 0.762 10 30 ACEEHM C=CCN(CCOCC(=O)[O-])C1CC1 652442626 409355863 /nfs/dbraw/zinc/35/58/63/409355863.db2.gz ONKFLAPAWCVTBK-UHFFFAOYSA-N -1 3 199.250 0.738 10 30 ACEEHM C=CCO[N-]C(=O)C=C(C)N 307675544 572678246 /nfs/dbraw/zinc/67/82/46/572678246.db2.gz DOAIEBXYQXSDDI-AATRIKPKSA-N -1 3 156.185 0.083 10 30 ACEEHM C#C[C@@H](COC)[N-]C(=O)C(C)(F)F 308217808 572996318 /nfs/dbraw/zinc/99/63/18/572996318.db2.gz AWYQUHVDZUUROE-LURJTMIESA-N -1 3 191.177 0.406 10 30 ACEEHM COc1cccc(N[C@H]([S-])NN)c1 104559882 573011543 /nfs/dbraw/zinc/01/15/43/573011543.db2.gz DRINGBNOPJFJDB-QMMMGPOBSA-N -1 3 199.279 0.784 10 30 ACEEHM C=C[C@@H](N)c1cc(C(=O)[O-])cnc1N 104683315 573184501 /nfs/dbraw/zinc/18/45/01/573184501.db2.gz DFTQZTWPKLOCOA-SSDOTTSWSA-N -1 3 193.206 0.548 10 30 ACEEHM C=CCNC(=O)[N-]C(=N)OC 142165096 573184573 /nfs/dbraw/zinc/18/45/73/573184573.db2.gz SRWFEGWSUXNIHZ-UHFFFAOYSA-N -1 3 157.173 0.053 10 30 ACEEHM N#Cc1cnc([N-]c2cncnc2)nc1 259603453 573202967 /nfs/dbraw/zinc/20/29/67/573202967.db2.gz DCUNPTUPHWTAFT-UHFFFAOYSA-N -1 3 198.189 0.882 10 30 ACEEHM COC(=O)C(C#N)=C([O-])C(C)(C)C 308308194 573205579 /nfs/dbraw/zinc/20/55/79/573205579.db2.gz PEUGLCOYZSOSML-ZCFIWIBFSA-N -1 3 183.207 0.914 10 30 ACEEHM C#CC(C)(C)[N-]S(=O)(=O)C(F)F 69680687 573225371 /nfs/dbraw/zinc/22/53/71/573225371.db2.gz HNBXLOSIUVWZLY-UHFFFAOYSA-N -1 3 197.206 0.540 10 30 ACEEHM C=C(CN1CCSCC1)C(=O)[O-] 69907513 573225599 /nfs/dbraw/zinc/22/55/99/573225599.db2.gz ZUTLDMQZBATGMH-UHFFFAOYSA-N -1 3 187.264 0.676 10 30 ACEEHM C=C(CN1CCC[C@H](O)C1)C(=O)[O-] 69907730 573229866 /nfs/dbraw/zinc/22/98/66/573229866.db2.gz PMOTXRDQXXKLHX-QMMMGPOBSA-N -1 3 185.223 0.084 10 30 ACEEHM CCC[C@H](N)C(=O)[N-]C#N 86076097 573247102 /nfs/dbraw/zinc/24/71/02/573247102.db2.gz JNTZNNPVADHJLG-YFKPBYRVSA-N -1 3 141.174 0.551 10 30 ACEEHM N#C[N-]C(=O)C1(N)CCCC1 86075860 573247824 /nfs/dbraw/zinc/24/78/24/573247824.db2.gz LDHNMOGDRFQZBO-UHFFFAOYSA-N -1 3 153.185 0.695 10 30 ACEEHM CC[C@H](C)C([O-])=C(C#N)C(=O)OC 308322609 573247330 /nfs/dbraw/zinc/24/73/30/573247330.db2.gz ZOMRZKXHZZEFFW-BQBZGAKWSA-N -1 3 183.207 0.914 10 30 ACEEHM CC(C)C[C@H](N)C(=O)[N-]C#N 86075746 573247637 /nfs/dbraw/zinc/24/76/37/573247637.db2.gz FTKJLTQQZMLPRU-LURJTMIESA-N -1 3 155.201 0.797 10 30 ACEEHM C#CCCCOC(=O)c1ncn[n-]1 308397313 573251809 /nfs/dbraw/zinc/25/18/09/573251809.db2.gz FSEIGCWJWUOVNW-UHFFFAOYSA-N -1 3 179.179 0.375 10 30 ACEEHM C#CCCCOC(=O)c1nnc[n-]1 308397313 573251812 /nfs/dbraw/zinc/25/18/12/573251812.db2.gz FSEIGCWJWUOVNW-UHFFFAOYSA-N -1 3 179.179 0.375 10 30 ACEEHM C#CCCCOC(=O)c1nc[n-]n1 308397313 573251818 /nfs/dbraw/zinc/25/18/18/573251818.db2.gz FSEIGCWJWUOVNW-UHFFFAOYSA-N -1 3 179.179 0.375 10 30 ACEEHM N#Cc1cc(N)ncc1[O-] 306600128 573252149 /nfs/dbraw/zinc/25/21/49/573252149.db2.gz IRYXUFKFNYHHDJ-UHFFFAOYSA-N -1 3 135.126 0.241 10 30 ACEEHM C#COc1ccc([C@H](N)C(=O)[O-])cc1 142471886 573271208 /nfs/dbraw/zinc/27/12/08/573271208.db2.gz BPZUHNZRQTXKAW-VIFPVBQESA-N -1 3 191.186 0.741 10 30 ACEEHM C=CCN(CCCC#N)CC(=O)[O-] 86138750 573272271 /nfs/dbraw/zinc/27/22/71/573272271.db2.gz HYCQKPJXVWZJGJ-UHFFFAOYSA-N -1 3 182.223 0.863 10 30 ACEEHM C#C[C@H](CC)[N-]C(=O)C(F)(F)CN 308338111 573273376 /nfs/dbraw/zinc/27/33/76/573273376.db2.gz PDHDVMOAZFFECB-ZCFIWIBFSA-N -1 3 190.193 0.108 10 30 ACEEHM N#Cc1cc(C2([NH3+])CC2)c([O-])cc1[O-] 257998922 573298240 /nfs/dbraw/zinc/29/82/40/573298240.db2.gz GFPOXKOHLVHOMJ-UHFFFAOYSA-N -1 3 190.202 0.917 10 30 ACEEHM C[C@@H]1CC(=O)C([O-])=C1O 143560685 573327098 /nfs/dbraw/zinc/32/70/98/573327098.db2.gz WEBUKTCKMDVCAF-GSVOUGTGSA-N -1 3 128.127 0.923 10 30 ACEEHM CC(C)CSC(=N[O-])C(N)=O 393515573 573329205 /nfs/dbraw/zinc/32/92/05/573329205.db2.gz BTEVCJUXGSEZKE-UHFFFAOYSA-N -1 3 176.241 0.649 10 30 ACEEHM C[C@H]1CC(=O)C([O-])=C1O 143560885 573331301 /nfs/dbraw/zinc/33/13/01/573331301.db2.gz WEBUKTCKMDVCAF-VKHMYHEASA-N -1 3 128.127 0.923 10 30 ACEEHM CNc1nc[n-]c(=O)c1NCC#N 238359179 573331687 /nfs/dbraw/zinc/33/16/87/573331687.db2.gz GYQBAXNMFZOBNG-UHFFFAOYSA-N -1 3 179.183 0.159 10 30 ACEEHM C#CC[C@@H](CC)NC(=O)c1c[n-]nn1 126093564 573342525 /nfs/dbraw/zinc/34/25/25/573342525.db2.gz KUDSHGKFPMKSMG-SSDOTTSWSA-N -1 3 192.222 0.336 10 30 ACEEHM C#CC[C@@H](CC)NC(=O)c1cnn[n-]1 126093564 573342530 /nfs/dbraw/zinc/34/25/30/573342530.db2.gz KUDSHGKFPMKSMG-SSDOTTSWSA-N -1 3 192.222 0.336 10 30 ACEEHM C#CC[C@@H](CC)NC(=O)c1cn[n-]n1 126093564 573342537 /nfs/dbraw/zinc/34/25/37/573342537.db2.gz KUDSHGKFPMKSMG-SSDOTTSWSA-N -1 3 192.222 0.336 10 30 ACEEHM COc1oc(C)c([O-])c1C(C)=O 238365853 573348171 /nfs/dbraw/zinc/34/81/71/573348171.db2.gz ZOLQZLCKULSZOE-YFKPBYRVSA-N -1 3 170.164 0.421 10 30 ACEEHM COc1oc(C)c([O-])c1C(C)=O 238365840 573348300 /nfs/dbraw/zinc/34/83/00/573348300.db2.gz ZOLQZLCKULSZOE-RXMQYKEDSA-N -1 3 170.164 0.421 10 30 ACEEHM N#Cc1ccc(CNCC(=O)[O-])s1 135561667 573357548 /nfs/dbraw/zinc/35/75/48/573357548.db2.gz HRIXXKAFFJCUPY-UHFFFAOYSA-N -1 3 196.231 0.794 10 30 ACEEHM CN[C@@H](CO)c1ccc([O-])cc1C#N 238369026 573357751 /nfs/dbraw/zinc/35/77/51/573357751.db2.gz MSSWGDHULXVZKK-JTQLQIEISA-N -1 3 192.218 0.517 10 30 ACEEHM C=C(CN1CCN(C)C[C@@H]1C)C(=O)[O-] 235573681 573370094 /nfs/dbraw/zinc/37/00/94/573370094.db2.gz XCHSFYINRNYBOB-VIFPVBQESA-N -1 3 198.266 0.263 10 30 ACEEHM C#CCN(CC)Cc1n[n-]c(=O)s1 308371077 573379796 /nfs/dbraw/zinc/37/97/96/573379796.db2.gz QEQINPGRNOFBPY-UHFFFAOYSA-N -1 3 197.263 0.287 10 30 ACEEHM C[C@@H](CC#N)C[C@@H]1NC(=O)[N-]C1=O 238384538 573416794 /nfs/dbraw/zinc/41/67/94/573416794.db2.gz MXTNYHXXFHPONY-WDSKDSINSA-N -1 3 181.195 0.134 10 30 ACEEHM COc1cccc([C@@H](O)/C(N)=N/[O-])c1 238390269 573423962 /nfs/dbraw/zinc/42/39/62/573423962.db2.gz MBLFWGWMMDZJAB-MRVPVSSYSA-N -1 3 196.206 0.475 10 30 ACEEHM CC(C)[C@H]1NCc2c1noc2[O-] 107223335 573427793 /nfs/dbraw/zinc/42/77/93/573427793.db2.gz LXQTXVDKNXUXIY-NTSWFWBYSA-N -1 3 168.196 0.143 10 30 ACEEHM CC(C)[C@@H]1NCc2c1noc2[O-] 107223331 573427812 /nfs/dbraw/zinc/42/78/12/573427812.db2.gz LXQTXVDKNXUXIY-RITPCOANSA-N -1 3 168.196 0.143 10 30 ACEEHM O=CCCC(=O)[N-]OC1CCCC1 308391258 573470647 /nfs/dbraw/zinc/47/06/47/573470647.db2.gz YKXSCFFCUBIMEX-UHFFFAOYSA-N -1 3 185.223 0.956 10 30 ACEEHM Cc1noc(-c2nc(C)c(C#N)[n-]2)n1 259462983 573473255 /nfs/dbraw/zinc/47/32/55/573473255.db2.gz LZJYFXXLEPQZBB-UHFFFAOYSA-N -1 3 189.178 0.948 10 30 ACEEHM CCC(=O)c1cc(C#N)[n-]n1 259463035 573474258 /nfs/dbraw/zinc/47/42/58/573474258.db2.gz MBJQYKIOKJGEFV-UHFFFAOYSA-N -1 3 149.153 0.874 10 30 ACEEHM CCC(=O)c1cc(C#N)n[n-]1 259463035 573474259 /nfs/dbraw/zinc/47/42/59/573474259.db2.gz MBJQYKIOKJGEFV-UHFFFAOYSA-N -1 3 149.153 0.874 10 30 ACEEHM C#CCCOc1[n-]c(=NN)ncc1F 236259210 573474876 /nfs/dbraw/zinc/47/48/76/573474876.db2.gz OJCBAMZSSKPPRA-UHFFFAOYSA-N -1 3 196.185 0.303 10 30 ACEEHM C#CCCOc1nc(=NN)[n-]cc1F 236259210 573474880 /nfs/dbraw/zinc/47/48/80/573474880.db2.gz OJCBAMZSSKPPRA-UHFFFAOYSA-N -1 3 196.185 0.303 10 30 ACEEHM C[C@@H](C#N)c1cc(=O)[n-]cn1 107283655 573475887 /nfs/dbraw/zinc/47/58/87/573475887.db2.gz NINPMOCIUYPIQX-YFKPBYRVSA-N -1 3 149.153 0.809 10 30 ACEEHM N#CC=C([O-])c1ncccn1 197362732 573490975 /nfs/dbraw/zinc/49/09/75/573490975.db2.gz VMCANUJYRLABBA-UHFFFAOYSA-N -1 3 147.137 0.573 10 30 ACEEHM C[C@@H]1CCCN1CC#CC(=O)[O-] 717457485 573500042 /nfs/dbraw/zinc/50/00/42/573500042.db2.gz VSDFBGHVIPSJSU-MRVPVSSYSA-N -1 3 167.208 0.559 10 30 ACEEHM C[C@@H]1C[C@@H](C)C(=C[O-])C(=O)O1 238420241 573508825 /nfs/dbraw/zinc/50/88/25/573508825.db2.gz XWDQWTCDWFFYJL-FSDSQADBSA-N -1 3 156.181 0.773 10 30 ACEEHM Cc1cc(F)cc(/C(N)=N\O)c1[O-] 107346314 573537110 /nfs/dbraw/zinc/53/71/10/573537110.db2.gz LHUYEVFFTCFJON-UHFFFAOYSA-N -1 3 184.170 0.934 10 30 ACEEHM Cn1cc(-c2nc(CC#N)n[n-]2)cn1 83575094 573560401 /nfs/dbraw/zinc/56/04/01/573560401.db2.gz JTWPYSKZDWNFPJ-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1cc(-c2nnc(CC#N)[n-]2)cn1 83575094 573560409 /nfs/dbraw/zinc/56/04/09/573560409.db2.gz JTWPYSKZDWNFPJ-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1cc(-c2n[n-]c(CC#N)n2)cn1 83575094 573560414 /nfs/dbraw/zinc/56/04/14/573560414.db2.gz JTWPYSKZDWNFPJ-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cc1ncc([C@@H](C)O)c(C=NO)c1[O-] 308624425 573570382 /nfs/dbraw/zinc/57/03/82/573570382.db2.gz JMTGRLJVWKPESD-ZCFIWIBFSA-N -1 3 196.206 0.957 10 30 ACEEHM CCc1nc2c(C#N)nnc-2c(O)[n-]1 259514571 573573535 /nfs/dbraw/zinc/57/35/35/573573535.db2.gz WQBUYMQMJHNFFR-UHFFFAOYSA-N -1 3 189.178 0.493 10 30 ACEEHM CSc1[n-]sc(=NN)c1C#N 306429805 573585990 /nfs/dbraw/zinc/58/59/90/573585990.db2.gz JJZSPHKUZGIWES-YWEYNIOJSA-N -1 3 186.265 0.444 10 30 ACEEHM C[C@@H](O)[C@H](N)c1ccc([O-])cc1C#N 238457240 573598582 /nfs/dbraw/zinc/59/85/82/573598582.db2.gz GSKOUTBQLYEHDM-LDWIPMOCSA-N -1 3 192.218 0.644 10 30 ACEEHM CN1CC[C@H](C(=O)/C=C/C(=O)[O-])C1 259126157 573610156 /nfs/dbraw/zinc/61/01/56/573610156.db2.gz JCJIVORWVGERCI-AIYRYJHASA-N -1 3 183.207 0.148 10 30 ACEEHM C#CCO[N-]C(=O)CCCS 393586168 573638155 /nfs/dbraw/zinc/63/81/55/573638155.db2.gz AHAQDQVFVCUUAS-UHFFFAOYSA-N -1 3 173.237 0.377 10 30 ACEEHM CCc1c(C#N)c(C)[n-]c(=O)c1CN 259538867 573638474 /nfs/dbraw/zinc/63/84/74/573638474.db2.gz CHLGFAYSZJPEAU-UHFFFAOYSA-N -1 3 191.234 0.988 10 30 ACEEHM N#CCc1[n-]c(=O)nc2ccccc12 78137471 573638600 /nfs/dbraw/zinc/63/86/00/573638600.db2.gz ZNLQFDUHECNORI-UHFFFAOYSA-N -1 3 185.186 0.989 10 30 ACEEHM Cc1ncc(CCO)c(/C=N/O)c1[O-] 238469852 573679296 /nfs/dbraw/zinc/67/92/96/573679296.db2.gz RHNMGGYMGNFCOP-VZUCSPMQSA-N -1 3 196.206 0.439 10 30 ACEEHM C[C@H]([NH3+])c1cc(C#N)c([O-])cc1[O-] 258086393 573697840 /nfs/dbraw/zinc/69/78/40/573697840.db2.gz WFFDSYGZVQPNQK-YFKPBYRVSA-N -1 3 178.191 0.989 10 30 ACEEHM Cc1cc(C#N)ccc1[C@H](N)C(=O)[O-] 238482957 573698498 /nfs/dbraw/zinc/69/84/98/573698498.db2.gz FPSRSKIMKNRDMN-VIFPVBQESA-N -1 3 190.202 0.951 10 30 ACEEHM C[C@H](O)[C@H](N)c1ccc([O-])cc1C#N 238492582 573711932 /nfs/dbraw/zinc/71/19/32/573711932.db2.gz GSKOUTBQLYEHDM-WKEGUHRASA-N -1 3 192.218 0.644 10 30 ACEEHM Cc1nc2c(/C=N/[O-])c[nH]c2c(=O)[nH]1 238493273 573715150 /nfs/dbraw/zinc/71/51/50/573715150.db2.gz YUTZIWSRWMTSQZ-XCVCLJGOSA-N -1 3 192.178 0.368 10 30 ACEEHM Cc1cc(=O)[n-]c(CC=O)n1 238487675 573731525 /nfs/dbraw/zinc/73/15/25/573731525.db2.gz FPZWEUFHBQDQED-UHFFFAOYSA-N -1 3 152.153 0.232 10 30 ACEEHM N#Cc1ccc(CN)c(C(=O)[O-])c1O 306172561 573731951 /nfs/dbraw/zinc/73/19/51/573731951.db2.gz DXRWGGXAWHMKME-UHFFFAOYSA-N -1 3 192.174 0.421 10 30 ACEEHM COC(=O)Cc1c[n-]c(C#N)cc1=O 306709123 573756061 /nfs/dbraw/zinc/75/60/61/573756061.db2.gz UPNSPZYHIDEMOA-UHFFFAOYSA-N -1 3 192.174 0.374 10 30 ACEEHM Cc1nc(C)c(C[C@H]2CO2)c(=O)[n-]1 238510493 573775455 /nfs/dbraw/zinc/77/54/55/573775455.db2.gz LGWYIEBABZWHQI-ZETCQYMHSA-N -1 3 180.207 0.328 10 30 ACEEHM Cc1cncnc1/C=N\[O-] 100191847 573775519 /nfs/dbraw/zinc/77/55/19/573775519.db2.gz JUOABYWTCZHEMT-OQFOIZHKSA-N -1 3 137.142 0.593 10 30 ACEEHM CC1=NN=C(C)C1=N[O-] 100249552 573784244 /nfs/dbraw/zinc/78/42/44/573784244.db2.gz SAGUIQRVKOZRHP-UHFFFAOYSA-N -1 3 125.131 0.667 10 30 ACEEHM C=C[C@H]1CCc2nc[n-]c(=O)c21 118469795 573804520 /nfs/dbraw/zinc/80/45/20/573804520.db2.gz VMMDSUGFHNYXQL-LURJTMIESA-N -1 3 162.192 0.986 10 30 ACEEHM Cn1ccnc1-c1nc(CC#N)n[n-]1 122845555 573832417 /nfs/dbraw/zinc/83/24/17/573832417.db2.gz UXDDLHYMVXFEHR-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1ccnc1-c1nnc(CC#N)[n-]1 122845555 573832424 /nfs/dbraw/zinc/83/24/24/573832424.db2.gz UXDDLHYMVXFEHR-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM Cn1ccnc1-c1n[n-]c(CC#N)n1 122845555 573832440 /nfs/dbraw/zinc/83/24/40/573832440.db2.gz UXDDLHYMVXFEHR-UHFFFAOYSA-N -1 3 188.194 0.271 10 30 ACEEHM CC(C)(C#N)CNC[C@H]1C[C@H]1C(=O)[O-] 715356904 573847122 /nfs/dbraw/zinc/84/71/22/573847122.db2.gz SDGOUPZQIVVKNJ-HTQZYQBOSA-N -1 3 196.250 0.846 10 30 ACEEHM C#CCO[N-]C(=O)[C@H](N)[C@@H](C)CC 308451937 573846762 /nfs/dbraw/zinc/84/67/62/573846762.db2.gz DTWOICQNWKLZBM-JGVFFNPUSA-N -1 3 184.239 0.041 10 30 ACEEHM C#CCO[N-]C(=O)[C@@H](N)[C@H](C)CC 308451943 573846877 /nfs/dbraw/zinc/84/68/77/573846877.db2.gz DTWOICQNWKLZBM-SFYZADRCSA-N -1 3 184.239 0.041 10 30 ACEEHM CC(C)(C#N)CNC[C@@H]1C[C@H]1C(=O)[O-] 715356905 573847003 /nfs/dbraw/zinc/84/70/03/573847003.db2.gz SDGOUPZQIVVKNJ-JGVFFNPUSA-N -1 3 196.250 0.846 10 30 ACEEHM N#Cc1ccc([C@H](N)CC(=O)[O-])o1 306456860 573847536 /nfs/dbraw/zinc/84/75/36/573847536.db2.gz XAFWOUYOVMJNJD-ZCFIWIBFSA-N -1 3 180.163 0.626 10 30 ACEEHM N=C(C/C(N)=N/O)c1ccccc1[O-] 238546982 573861800 /nfs/dbraw/zinc/86/18/00/573861800.db2.gz KYJFPAPHUGMUAU-UHFFFAOYSA-N -1 3 193.206 0.897 10 30 ACEEHM C=C(Cl)CNc1nc([O-])cs1 238540855 573864969 /nfs/dbraw/zinc/86/49/69/573864969.db2.gz QXYGWYHFWQCXCD-UHFFFAOYSA-N -1 3 190.655 0.958 10 30 ACEEHM N#Cc1cc([O-])ccc1OCC(N)=O 238549283 573867066 /nfs/dbraw/zinc/86/70/66/573867066.db2.gz HJKLWWVOKHYHRZ-UHFFFAOYSA-N -1 3 192.174 0.128 10 30 ACEEHM CC(=O)ONC(=N)c1ccc([O-])cc1 238176694 573878221 /nfs/dbraw/zinc/87/82/21/573878221.db2.gz IHKOANXDGXCYJM-UHFFFAOYSA-N -1 3 194.190 0.785 10 30 ACEEHM N#Cc1cc(F)cc(C(=O)[O-])c1CN 306357663 573890461 /nfs/dbraw/zinc/89/04/61/573890461.db2.gz XJOOTYABTUOWFM-UHFFFAOYSA-N -1 3 194.165 0.854 10 30 ACEEHM CC/C(C)=N/C(=O)[N-]C(N)=O 238180447 573890601 /nfs/dbraw/zinc/89/06/01/573890601.db2.gz DFNKSVVLYLCKRQ-XBXARRHUSA-N -1 3 157.173 0.646 10 30 ACEEHM N#CCc1nc2occc2c(=O)[n-]1 259625354 573891585 /nfs/dbraw/zinc/89/15/85/573891585.db2.gz IBRNHPGGPNHBLG-UHFFFAOYSA-N -1 3 175.147 0.994 10 30 ACEEHM N#Cc1ncc([C@@H](N)C(=O)[O-])cc1F 238562522 573891353 /nfs/dbraw/zinc/89/13/53/573891353.db2.gz NYEXLTXNBLXQSX-SSDOTTSWSA-N -1 3 195.153 0.177 10 30 ACEEHM CC(C)NCc1ncc(C#N)c(=O)[n-]1 84453300 573898875 /nfs/dbraw/zinc/89/88/75/573898875.db2.gz LJTJLJBUIAXVAB-UHFFFAOYSA-N -1 3 192.222 0.552 10 30 ACEEHM C#CCO[N-]C(=O)[C@H](N)CC(C)C 308461055 573901639 /nfs/dbraw/zinc/90/16/39/573901639.db2.gz HNVFEGNLMCHOAN-MRVPVSSYSA-N -1 3 184.239 0.041 10 30 ACEEHM C=CC[C@@H](Nc1nccn1C)C(=O)[O-] 127591976 573927128 /nfs/dbraw/zinc/92/71/28/573927128.db2.gz VXOJGFBRMVOYSU-SSDOTTSWSA-N -1 3 195.222 0.861 10 30 ACEEHM C#CCO[N-]C(=O)CCOCCC 308465872 573934125 /nfs/dbraw/zinc/93/41/25/573934125.db2.gz JAWAOCOZHRJWDX-UHFFFAOYSA-N -1 3 185.223 0.484 10 30 ACEEHM C#CC(C)(C)OC([O-])=NC(N)=O 238197313 573934506 /nfs/dbraw/zinc/93/45/06/573934506.db2.gz YGLBYDQCYGYUHY-UHFFFAOYSA-N -1 3 170.168 0.203 10 30 ACEEHM C#CC(C)(C)OC(=O)N=C(N)[O-] 238197313 573934509 /nfs/dbraw/zinc/93/45/09/573934509.db2.gz YGLBYDQCYGYUHY-UHFFFAOYSA-N -1 3 170.168 0.203 10 30 ACEEHM C#CC(C)(C)OC(=O)[N-]C(N)=O 238197313 573934513 /nfs/dbraw/zinc/93/45/13/573934513.db2.gz YGLBYDQCYGYUHY-UHFFFAOYSA-N -1 3 170.168 0.203 10 30 ACEEHM N#Cc1cc([O-])c2c(c1)OCO2 257915173 573947947 /nfs/dbraw/zinc/94/79/47/573947947.db2.gz BGGAEFPEIWRUOO-UHFFFAOYSA-N -1 3 163.132 0.993 10 30 ACEEHM N#CCc1n[n-]c(-c2cncs2)n1 87575483 573955455 /nfs/dbraw/zinc/95/54/55/573955455.db2.gz ZOTOGFMBMJUMOR-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM N#CCc1nnc(-c2cncs2)[n-]1 87575483 573955460 /nfs/dbraw/zinc/95/54/60/573955460.db2.gz ZOTOGFMBMJUMOR-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM N#CCc1nc(-c2cncs2)n[n-]1 87575483 573955465 /nfs/dbraw/zinc/95/54/65/573955465.db2.gz ZOTOGFMBMJUMOR-UHFFFAOYSA-N -1 3 191.219 0.994 10 30 ACEEHM CC1=CC([O-])=CC(=O)[C@@]1(C)O 238216497 573963542 /nfs/dbraw/zinc/96/35/42/573963542.db2.gz OEJKQQZLTDOZQI-QMMMGPOBSA-N -1 3 154.165 0.226 10 30 ACEEHM CC1=CC([O-])=CC(=O)[C@]1(C)O 238216504 573963659 /nfs/dbraw/zinc/96/36/59/573963659.db2.gz OEJKQQZLTDOZQI-MRVPVSSYSA-N -1 3 154.165 0.226 10 30 ACEEHM C=C=CC(=O)c1cnn[n-]1 87598777 573966218 /nfs/dbraw/zinc/96/62/18/573966218.db2.gz BBJFSDZOVRIFDB-UHFFFAOYSA-N -1 3 135.126 0.011 10 30 ACEEHM C=C=CC(=O)c1c[n-]nn1 87598777 573966223 /nfs/dbraw/zinc/96/62/23/573966223.db2.gz BBJFSDZOVRIFDB-UHFFFAOYSA-N -1 3 135.126 0.011 10 30 ACEEHM C=C=CC(=O)c1cn[n-]n1 87598777 573966230 /nfs/dbraw/zinc/96/62/30/573966230.db2.gz BBJFSDZOVRIFDB-UHFFFAOYSA-N -1 3 135.126 0.011 10 30 ACEEHM CC(C)=CC(=O)c1cnn[n-]1 87598550 573965852 /nfs/dbraw/zinc/96/58/52/573965852.db2.gz KNBLIIDVCSNYHP-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM CC(C)=CC(=O)c1c[n-]nn1 87598550 573965856 /nfs/dbraw/zinc/96/58/56/573965856.db2.gz KNBLIIDVCSNYHP-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM CC(C)=CC(=O)c1cn[n-]n1 87598550 573965859 /nfs/dbraw/zinc/96/58/59/573965859.db2.gz KNBLIIDVCSNYHP-UHFFFAOYSA-N -1 3 151.169 0.954 10 30 ACEEHM C[C@@H](O)Cc1cc(C#N)c(O)cc1[O-] 258194232 573976709 /nfs/dbraw/zinc/97/67/09/573976709.db2.gz XQIFQTQJKMGLDU-ZCFIWIBFSA-N -1 3 193.202 0.893 10 30 ACEEHM C[C@@H](O)Cc1cc(C#N)c([O-])cc1O 258194232 573976713 /nfs/dbraw/zinc/97/67/13/573976713.db2.gz XQIFQTQJKMGLDU-ZCFIWIBFSA-N -1 3 193.202 0.893 10 30 ACEEHM CC(C)C=NN1CC(=O)[N-]C1=O 238220747 573976924 /nfs/dbraw/zinc/97/69/24/573976924.db2.gz UMQLVDBVZKBSFM-FPYGCLRLSA-N -1 3 169.184 0.180 10 30 ACEEHM Cn1cc(C([O-])=CC=O)cn1 110898884 573984385 /nfs/dbraw/zinc/98/43/85/573984385.db2.gz CUYYLTCITVARFO-NSCUHMNNSA-N -1 3 152.153 0.675 10 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/nfs/dbraw/zinc/03/91/42/574039142.db2.gz VTISQTOQNURSBX-UHFFFAOYSA-N -1 3 186.174 0.533 10 30 ACEEHM N#Cc1nc2cc(C(N)=O)ccc2[n-]1 306984874 574039145 /nfs/dbraw/zinc/03/91/45/574039145.db2.gz VTISQTOQNURSBX-UHFFFAOYSA-N -1 3 186.174 0.533 10 30 ACEEHM Cn1nc2[n-]cc(C#N)c2cc1=O 215566793 574039634 /nfs/dbraw/zinc/03/96/34/574039634.db2.gz LHWSMEDBVJBJPO-UHFFFAOYSA-N -1 3 174.163 0.085 10 30 ACEEHM C#CCO[N-]C(=O)C1(C)CC1 306687375 629670519 /nfs/dbraw/zinc/67/05/19/629670519.db2.gz HNJLOQGYIOBDIL-UHFFFAOYSA-N -1 3 153.181 0.468 10 30 ACEEHM C#CCO[N-]C(=O)C1(C)CCC1 306163477 629689833 /nfs/dbraw/zinc/68/98/33/629689833.db2.gz HLYVRFMSAIJQOI-UHFFFAOYSA-N -1 3 167.208 0.858 10 30 ACEEHM CCCO[N-]C(=O)C#CC1CC1 844090102 629730379 /nfs/dbraw/zinc/73/03/79/629730379.db2.gz FXHXCZMLDILSMB-UHFFFAOYSA-N -1 3 167.208 0.858 10 30 ACEEHM N#CCOC(=O)c1cncc([O-])c1 307257451 629756360 /nfs/dbraw/zinc/75/63/60/629756360.db2.gz BWUKERKLSBLGDX-UHFFFAOYSA-N -1 3 178.147 0.468 10 30 ACEEHM C=CCOC(=O)c1cnn[n-]1 307558121 629780664 /nfs/dbraw/zinc/78/06/64/629780664.db2.gz COBVHCRSDMXVRQ-UHFFFAOYSA-N -1 3 153.141 0.148 10 30 ACEEHM C=CCOC(=O)c1c[n-]nn1 307558121 629780679 /nfs/dbraw/zinc/78/06/79/629780679.db2.gz COBVHCRSDMXVRQ-UHFFFAOYSA-N -1 3 153.141 0.148 10 30 ACEEHM CC#CC(=O)[N-]OCCSC 307756404 629810758 /nfs/dbraw/zinc/81/07/58/629810758.db2.gz HXXUKKCILFJELP-UHFFFAOYSA-N -1 3 173.237 0.421 10 30 ACEEHM C=CC(C)(C)NC(=O)c1cn[n-]n1 891272515 629817531 /nfs/dbraw/zinc/81/75/31/629817531.db2.gz MAULYDIGYUBMLM-UHFFFAOYSA-N -1 3 180.211 0.499 10 30 ACEEHM CON=Cc1ccc([O-])cn1 307919553 629822144 /nfs/dbraw/zinc/82/21/44/629822144.db2.gz GWVFGZUGVIDXRC-UHFFFAOYSA-N -1 3 152.153 0.768 10 30 ACEEHM O=C(N[O-])C(F)(F)C1CCOCC1 307577366 630170870 /nfs/dbraw/zinc/17/08/70/630170870.db2.gz LUXOJYBBGCVSSK-UHFFFAOYSA-N -1 3 195.165 0.554 10 30 ACEEHM C=CCO[N-]C(=O)CCF 909285229 630782992 /nfs/dbraw/zinc/78/29/92/630782992.db2.gz KUDILMQOMUDBKY-UHFFFAOYSA-N -1 3 147.149 0.580 10 30 ACEEHM C=C[C@H](C)O[N-]C(=O)CCF 911903146 630812057 /nfs/dbraw/zinc/81/20/57/630812057.db2.gz OJGANRZDRBNMHX-LURJTMIESA-N -1 3 161.176 0.968 10 30 ACEEHM C=C(C)CO[N-]C(=O)CCF 911902235 630812503 /nfs/dbraw/zinc/81/25/03/630812503.db2.gz VPAZXVSEGTVYJS-UHFFFAOYSA-N -1 3 161.176 0.970 10 30 ACEEHM C=C[C@@H](C)O[N-]C(=O)CCF 911903147 630813578 /nfs/dbraw/zinc/81/35/78/630813578.db2.gz OJGANRZDRBNMHX-ZCFIWIBFSA-N -1 3 161.176 0.968 10 30 ACEEHM C=CCCO[N-]C(=O)CC1COC1 912627641 630821692 /nfs/dbraw/zinc/82/16/92/630821692.db2.gz HYBNATMVRHRDSA-UHFFFAOYSA-N -1 3 185.223 0.647 10 30 ACEEHM C=CCCO[N-]C(=O)CCF 912627927 630822125 /nfs/dbraw/zinc/82/21/25/630822125.db2.gz OVZFDKYCMQFKDX-UHFFFAOYSA-N -1 3 161.176 0.970 10 30 ACEEHM C#CCO[N-]C(=O)Cc1ccncc1 700595432 630881598 /nfs/dbraw/zinc/88/15/98/630881598.db2.gz AZZWJCLLCQDFNG-UHFFFAOYSA-N -1 3 190.202 0.305 10 30 ACEEHM CO[N-]C(=O)Cc1cccc(C#N)c1 749342306 630906419 /nfs/dbraw/zinc/90/64/19/630906419.db2.gz PFTKYNQIWILPBO-UHFFFAOYSA-N -1 3 190.202 0.778 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@H](O)CC 856036000 630992891 /nfs/dbraw/zinc/99/28/91/630992891.db2.gz QWDDOCCUIKUYPQ-MRVPVSSYSA-N -1 3 187.239 0.771 10 30 ACEEHM C=CCCO[N-]C(=O)C[C@@H](O)CC 856036001 630994409 /nfs/dbraw/zinc/99/44/09/630994409.db2.gz QWDDOCCUIKUYPQ-QMMMGPOBSA-N -1 3 187.239 0.771 10 30 ACEEHM C#CC[N-]S(=O)(=O)c1ccc(C)o1 306289949 631169909 /nfs/dbraw/zinc/16/99/09/631169909.db2.gz PEAYDIMXBQTEET-UHFFFAOYSA-N -1 3 199.231 0.500 10 30 ACEEHM Cc1cccc2c1N([O-])C(=O)[C@@H](N)C2 84669202 524952382 /nfs/dbraw/zinc/95/23/82/524952382.db2.gz IILLVUYSXNOCBD-QMMMGPOBSA-N -1 3 192.218 0.601 10 30 ACEEHM C#CCNc1cc[n-]c(=O)c1[N+](=O)[O-] 606264842 1224348336 /nfs/dbraw/zinc/34/83/36/1224348336.db2.gz CGEAGFMKNQEUQX-UHFFFAOYSA-N -1 3 193.162 0.741 10 30 ACEEHM C=C1CCN(CCOCC(=O)[O-])CC1 1326548505 1224434915 /nfs/dbraw/zinc/43/49/15/1224434915.db2.gz XMTQNEQSXJCCQX-UHFFFAOYSA-N -1 3 199.250 0.740 10 30 ACEEHM C=CCON=C([O-])Nc1ncn(C)n1 1466722952 1224476806 /nfs/dbraw/zinc/47/68/06/1224476806.db2.gz OVUQWWBXPNCXNY-UHFFFAOYSA-N -1 3 197.198 0.054 10 30 ACEEHM C=CCO[N-]C(=O)Nc1ncn(C)n1 1466722952 1224476810 /nfs/dbraw/zinc/47/68/10/1224476810.db2.gz OVUQWWBXPNCXNY-UHFFFAOYSA-N -1 3 197.198 0.054 10 30 ACEEHM C=CCO[N-]C(=O)Cc1cccnc1 1468107749 1224478027 /nfs/dbraw/zinc/47/80/27/1224478027.db2.gz YMCAPBOQEDISDE-UHFFFAOYSA-N -1 3 192.218 0.858 10 30 ACEEHM C=CCO[N-]C(=O)Cc1cnn(C)c1 1556633488 1224484806 /nfs/dbraw/zinc/48/48/06/1224484806.db2.gz HWIYMBPQKZINLR-UHFFFAOYSA-N -1 3 195.222 0.196 10 30 ACEEHM C=CCO[N-]C(=O)CCCC(C)=O 1636770550 1224506318 /nfs/dbraw/zinc/50/63/18/1224506318.db2.gz LLBQWSJYWMIXBJ-UHFFFAOYSA-N -1 3 185.223 0.980 10 30 ACEEHM CCCO[N-]C(=O)[C@@H]1C[C@@H]1C#N 1639988324 1224508152 /nfs/dbraw/zinc/50/81/52/1224508152.db2.gz YOTLZJBOLIBXDD-RNFRBKRXSA-N -1 3 168.196 0.604 10 30 ACEEHM C=CCO[N-]C(=O)C[C@H]1COC(=O)C1 1640824868 1224508617 /nfs/dbraw/zinc/50/86/17/1224508617.db2.gz IIKHOIWQVVDEKC-SSDOTTSWSA-N -1 3 199.206 0.173 10 30 ACEEHM C=CCO[N-]C(=O)C[C@@H]1COC(=O)C1 1640824869 1224509137 /nfs/dbraw/zinc/50/91/37/1224509137.db2.gz IIKHOIWQVVDEKC-ZETCQYMHSA-N -1 3 199.206 0.173 10 30 ACEEHM C=CCO[N-]C(=O)CCCC#N 1640824698 1224509262 /nfs/dbraw/zinc/50/92/62/1224509262.db2.gz FTLLKBMROVAZPB-UHFFFAOYSA-N -1 3 168.196 0.914 10 30 ACEEHM C=CCO[N-]C(=O)CC(C)(C)O 1640825612 1224509296 /nfs/dbraw/zinc/50/92/96/1224509296.db2.gz WNKBUSJNRZWGNH-UHFFFAOYSA-N -1 3 173.212 0.381 10 30 ACEEHM