smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]([NH3+])CCC=O 757172896 582471308 /nfs/dbraw/zinc/47/13/08/582471308.db2.gz TVAYBJOFBSVNSH-ZCFIWIBFSA-N 1 0 131.175 -0.061 10 30 ABEERO [NH3+]C1(CCC=O)COC1 757172748 582471452 /nfs/dbraw/zinc/47/14/52/582471452.db2.gz QNLBZZRJHSAUDO-UHFFFAOYSA-N 1 0 129.159 -0.307 10 30 ABEERO COC[C@@H]([NH3+])CCC=O 757172887 582471667 /nfs/dbraw/zinc/47/16/67/582471667.db2.gz TVAYBJOFBSVNSH-LURJTMIESA-N 1 0 131.175 -0.061 10 30 ABEERO CCn1ncnc1CNC(NC)=[NH+]C 849214876 582483137 /nfs/dbraw/zinc/48/31/37/582483137.db2.gz ZLUSMXVKWAUGLV-UHFFFAOYSA-N 1 0 196.258 -0.407 10 30 ABEERO CC#CCC[N@@H+]1C[C@H](O)C[C@@H]1CO 306496289 582486615 /nfs/dbraw/zinc/48/66/15/582486615.db2.gz DIABHYLBECSHPK-NXEZZACHSA-N 1 0 183.251 -0.173 10 30 ABEERO C=C(CC)C[N@@H+]1CC[C@](O)(C(N)=O)C1 393689562 582493234 /nfs/dbraw/zinc/49/32/34/582493234.db2.gz IUZRTXUOCAODJG-SNVBAGLBSA-N 1 0 198.266 -0.125 10 30 ABEERO N#CCNC(=O)Cn1cc[nH+]c1N 702478404 582495073 /nfs/dbraw/zinc/49/50/73/582495073.db2.gz CDNNYWBGISWFMM-UHFFFAOYSA-N 1 0 179.183 -0.895 10 30 ABEERO N#CCCNC(=O)Cn1cc[nH+]c1N 702440044 582495410 /nfs/dbraw/zinc/49/54/10/582495410.db2.gz NNGUYFYBEFZIJK-UHFFFAOYSA-N 1 0 193.210 -0.505 10 30 ABEERO [NH3+]CC(=O)CC[C@H]1CO1 201686463 582497814 /nfs/dbraw/zinc/49/78/14/582497814.db2.gz WQBCOELWWHVGQG-LURJTMIESA-N 1 0 129.159 -0.307 10 30 ABEERO [NH3+]CC(=O)CC[C@@H]1CO1 201686494 582497837 /nfs/dbraw/zinc/49/78/37/582497837.db2.gz WQBCOELWWHVGQG-ZCFIWIBFSA-N 1 0 129.159 -0.307 10 30 ABEERO C=C(C[NH+](C)C)C(=O)N1CCOC1 854807211 582501922 /nfs/dbraw/zinc/50/19/22/582501922.db2.gz MRIDGZPTERMWGH-UHFFFAOYSA-N 1 0 184.239 -0.080 10 30 ABEERO C=CC[NH+]1CCC(NC(=O)CO)CC1 894378100 582514620 /nfs/dbraw/zinc/51/46/20/582514620.db2.gz QJPIOVSADSGFMG-UHFFFAOYSA-N 1 0 198.266 -0.255 10 30 ABEERO C=CC[C@H](CO)[NH2+]C[C@@H](C)O 238390697 582551757 /nfs/dbraw/zinc/55/17/57/582551757.db2.gz MEXNVZUCZXRXKX-HTQZYQBOSA-N 1 0 159.229 -0.106 10 30 ABEERO C=CC[C@@H](CO)[NH2+]C[C@@H](C)O 238391028 582551859 /nfs/dbraw/zinc/55/18/59/582551859.db2.gz MEXNVZUCZXRXKX-SFYZADRCSA-N 1 0 159.229 -0.106 10 30 ABEERO C#CC(=O)NCC1([NH2+]C)CCC1 899150126 582557852 /nfs/dbraw/zinc/55/78/52/582557852.db2.gz GSTXNFQPNPVWNQ-UHFFFAOYSA-N 1 0 166.224 -0.122 10 30 ABEERO C=CCNC(=O)NCC1([NH3+])CC1 899244816 582558900 /nfs/dbraw/zinc/55/89/00/582558900.db2.gz IHSNYVDEWSNYRH-UHFFFAOYSA-N 1 0 169.228 -0.037 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 899247227 582559720 /nfs/dbraw/zinc/55/97/20/582559720.db2.gz GWSQLLDKCKYIBZ-DJLDLDEBSA-N 1 0 193.250 -0.188 10 30 ABEERO C#CCNC(=O)N[C@H]1C[C@H](C[NH3+])C1 899246587 582559897 /nfs/dbraw/zinc/55/98/97/582559897.db2.gz AZBPEQZETJMSJT-ZKCHVHJHSA-N 1 0 181.239 -0.344 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2 899247230 582559994 /nfs/dbraw/zinc/55/99/94/582559994.db2.gz GWSQLLDKCKYIBZ-HRDYMLBCSA-N 1 0 193.250 -0.188 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[NH2+]CC1(C)C 899247191 582560112 /nfs/dbraw/zinc/56/01/12/582560112.db2.gz GDKCGQAPZLHMSW-MRVPVSSYSA-N 1 0 195.266 -0.083 10 30 ABEERO C#CCNC(=O)N[C@H]1C[NH2+]CC1(C)C 899247195 582560119 /nfs/dbraw/zinc/56/01/19/582560119.db2.gz GDKCGQAPZLHMSW-QMMMGPOBSA-N 1 0 195.266 -0.083 10 30 ABEERO C=C(CC[NH+](C)C)C(=O)NCCO 899915605 582567380 /nfs/dbraw/zinc/56/73/80/582567380.db2.gz VYSGZYNRQQTTCF-UHFFFAOYSA-N 1 0 186.255 -0.397 10 30 ABEERO C=CCNC(=O)[C@]1(C)C[C@@H](O)C[N@H+]1C 899922827 582567980 /nfs/dbraw/zinc/56/79/80/582567980.db2.gz ZSWAVCCWYRURIK-SCZZXKLOSA-N 1 0 198.266 -0.256 10 30 ABEERO C=CCNC(=O)[C@]1(C)C[C@H](O)C[N@H+]1C 899922829 582568013 /nfs/dbraw/zinc/56/80/13/582568013.db2.gz ZSWAVCCWYRURIK-WPRPVWTQSA-N 1 0 198.266 -0.256 10 30 ABEERO C=CCNC(=O)[C@@]1(C)C[C@@H](O)C[N@H+]1C 899922825 582568088 /nfs/dbraw/zinc/56/80/88/582568088.db2.gz ZSWAVCCWYRURIK-PSASIEDQSA-N 1 0 198.266 -0.256 10 30 ABEERO C=CCNC(=O)[C@@]1(C)C[C@H](O)C[N@H+]1C 899922828 582568115 /nfs/dbraw/zinc/56/81/15/582568115.db2.gz ZSWAVCCWYRURIK-WCBMZHEXSA-N 1 0 198.266 -0.256 10 30 ABEERO C#CCNC(=O)[C@]1(C)C[C@H](O)C[N@H+]1C 899976425 582568386 /nfs/dbraw/zinc/56/83/86/582568386.db2.gz WLHCISHNCFGZNH-WPRPVWTQSA-N 1 0 196.250 -0.809 10 30 ABEERO C#CCNC(=O)[C@@]1(C)C[C@@H](O)C[N@H+]1C 899976422 582568412 /nfs/dbraw/zinc/56/84/12/582568412.db2.gz WLHCISHNCFGZNH-PSASIEDQSA-N 1 0 196.250 -0.809 10 30 ABEERO C#CCNC(=O)[C@@]1(C)C[C@H](O)C[N@H+]1C 899976424 582568458 /nfs/dbraw/zinc/56/84/58/582568458.db2.gz WLHCISHNCFGZNH-WCBMZHEXSA-N 1 0 196.250 -0.809 10 30 ABEERO C#CCNC(=O)[C@]1(C)C[C@@H](O)C[N@H+]1C 899976423 582568485 /nfs/dbraw/zinc/56/84/85/582568485.db2.gz WLHCISHNCFGZNH-SCZZXKLOSA-N 1 0 196.250 -0.809 10 30 ABEERO C=C(CC[NH+](C)C)C(=O)N1CC(O)C1 901031689 582579401 /nfs/dbraw/zinc/57/94/01/582579401.db2.gz VOFPVOSZGMJZKF-UHFFFAOYSA-N 1 0 198.266 -0.303 10 30 ABEERO CC(=NN[C@H](C)CO)c1c[nH]c(N)[nH+]1 901194641 582580534 /nfs/dbraw/zinc/58/05/34/582580534.db2.gz NDMTUGAFEJQXFK-RXMQYKEDSA-N 1 0 197.242 -0.314 10 30 ABEERO CC(=NN[C@@H](C)CO)c1c[nH]c(N)[nH+]1 901194642 582580637 /nfs/dbraw/zinc/58/06/37/582580637.db2.gz NDMTUGAFEJQXFK-YFKPBYRVSA-N 1 0 197.242 -0.314 10 30 ABEERO CC(=NNC[C@@H](C)O)c1c[nH]c(N)[nH+]1 901248009 582580998 /nfs/dbraw/zinc/58/09/98/582580998.db2.gz NUJIHAJIBJKQAI-RXMQYKEDSA-N 1 0 197.242 -0.314 10 30 ABEERO C#CCNN=C(C)c1c[nH]c(N)[nH+]1 901250303 582581235 /nfs/dbraw/zinc/58/12/35/582581235.db2.gz PTKAJWBYGWIKCS-UHFFFAOYSA-N 1 0 177.211 -0.061 10 30 ABEERO CC(=NNC[C@H](C)O)c1c[nH]c(N)[nH+]1 901248010 582581249 /nfs/dbraw/zinc/58/12/49/582581249.db2.gz NUJIHAJIBJKQAI-YFKPBYRVSA-N 1 0 197.242 -0.314 10 30 ABEERO CC(=NNCCO)c1c[nH]c(N)[nH+]1 901245542 582581260 /nfs/dbraw/zinc/58/12/60/582581260.db2.gz JXRHZIKIJMTKTR-UHFFFAOYSA-N 1 0 183.215 -0.702 10 30 ABEERO C#CCNC(=O)N1C[C@H]([NH3+])C(C)(C)C1 905004464 582641242 /nfs/dbraw/zinc/64/12/42/582641242.db2.gz LTTMXVWHOGDDDB-QMMMGPOBSA-N 1 0 195.266 -0.002 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[NH2+]C[C@H]1C 905003611 582641287 /nfs/dbraw/zinc/64/12/87/582641287.db2.gz VBYTYXTUSYEXFY-HTQZYQBOSA-N 1 0 181.239 -0.473 10 30 ABEERO C#CCNC(=O)N1C[C@@H]([NH3+])C(C)(C)C1 905004463 582641299 /nfs/dbraw/zinc/64/12/99/582641299.db2.gz LTTMXVWHOGDDDB-MRVPVSSYSA-N 1 0 195.266 -0.002 10 30 ABEERO CNC(NC/C=C(\C)C(=O)OC)=[NH+]C 905032224 582641390 /nfs/dbraw/zinc/64/13/90/582641390.db2.gz BFZKAFQGHDENHR-FNORWQNLSA-N 1 0 199.254 -0.100 10 30 ABEERO CNC(NC/C=C(/C)C(=O)OC)=[NH+]C 905032223 582641536 /nfs/dbraw/zinc/64/15/36/582641536.db2.gz BFZKAFQGHDENHR-ALCCZGGFSA-N 1 0 199.254 -0.100 10 30 ABEERO C#CCNC(=O)NC[C@@H]1C[NH2+]C[C@H]1C 905003444 582641599 /nfs/dbraw/zinc/64/15/99/582641599.db2.gz SKYWSLATSZLZBK-BDAKNGLRSA-N 1 0 195.266 -0.226 10 30 ABEERO C#CCOCC[NH2+]CC[N+](=O)[O-] 905205771 582645572 /nfs/dbraw/zinc/64/55/72/582645572.db2.gz AJHIYIWRKYOTRL-UHFFFAOYSA-N 1 0 172.184 -0.498 10 30 ABEERO C#C[C@@H](CO)[NH2+]C[C@@](C)(O)C(F)F 905366645 582647621 /nfs/dbraw/zinc/64/76/21/582647621.db2.gz PNSLPXLNQBPLDX-POYBYMJQSA-N 1 0 193.193 -0.414 10 30 ABEERO C=CC[C@@H](CO)[NH2+]CC[N+](=O)[O-] 905356240 582647631 /nfs/dbraw/zinc/64/76/31/582647631.db2.gz FXXAEWWWVSHRCZ-ZETCQYMHSA-N 1 0 174.200 -0.210 10 30 ABEERO C=CC[C@H](CO)[NH2+]CC[N+](=O)[O-] 905356239 582647811 /nfs/dbraw/zinc/64/78/11/582647811.db2.gz FXXAEWWWVSHRCZ-SSDOTTSWSA-N 1 0 174.200 -0.210 10 30 ABEERO C#C[C@H](CO)[NH2+]C[C@@](C)(O)C(F)F 905366610 582647857 /nfs/dbraw/zinc/64/78/57/582647857.db2.gz PNSLPXLNQBPLDX-HTRCEHHLSA-N 1 0 193.193 -0.414 10 30 ABEERO C#C[C@H](CO)[NH2+]C[C@](C)(O)C(F)F 905366646 582647963 /nfs/dbraw/zinc/64/79/63/582647963.db2.gz PNSLPXLNQBPLDX-SVRRBLITSA-N 1 0 193.193 -0.414 10 30 ABEERO C#C[C@@H](CO)[NH2+]C[C@](C)(O)C(F)F 905366647 582648273 /nfs/dbraw/zinc/64/82/73/582648273.db2.gz PNSLPXLNQBPLDX-XPUUQOCRSA-N 1 0 193.193 -0.414 10 30 ABEERO C#CC[C@H](COC)[NH2+]CC[N+](=O)[O-] 905399607 582648711 /nfs/dbraw/zinc/64/87/11/582648711.db2.gz PYSZNZMTLNCMTA-MRVPVSSYSA-N 1 0 186.211 -0.109 10 30 ABEERO C=C(C)C[C@H](CO)[NH2+]CCC(N)=O 905451277 582648846 /nfs/dbraw/zinc/64/88/46/582648846.db2.gz JVEOAWNJNSGXFZ-MRVPVSSYSA-N 1 0 186.255 -0.222 10 30 ABEERO C=C(C)C[C@@H](CO)[NH2+]CCC(N)=O 905451278 582648848 /nfs/dbraw/zinc/64/88/48/582648848.db2.gz JVEOAWNJNSGXFZ-QMMMGPOBSA-N 1 0 186.255 -0.222 10 30 ABEERO C#CC[C@@H](COC)[NH2+]CC[N+](=O)[O-] 905399609 582648919 /nfs/dbraw/zinc/64/89/19/582648919.db2.gz PYSZNZMTLNCMTA-QMMMGPOBSA-N 1 0 186.211 -0.109 10 30 ABEERO C#C[C@@H]1COCCN1C(=O)C[NH+](C)C 838268468 582717440 /nfs/dbraw/zinc/71/74/40/582717440.db2.gz JKGVAJQOKONPHQ-SECBINFHSA-N 1 0 196.250 -0.591 10 30 ABEERO C#C[C@H]1COCCN1C(=O)C[NH+](C)C 838268469 582718072 /nfs/dbraw/zinc/71/80/72/582718072.db2.gz JKGVAJQOKONPHQ-VIFPVBQESA-N 1 0 196.250 -0.591 10 30 ABEERO C#CCN(CC#C)CCn1cncn1 752302731 582769296 /nfs/dbraw/zinc/76/92/96/582769296.db2.gz QOXWGVMFQIRMLN-UHFFFAOYSA-N 1 0 188.234 -0.154 10 30 ABEERO C[C@H]1CC(=NNCC(N)=O)CC[N@@H+]1C 758896315 582800695 /nfs/dbraw/zinc/80/06/95/582800695.db2.gz IAXIXJVWOZRLST-ZETCQYMHSA-N 1 0 198.270 -0.469 10 30 ABEERO NC(=O)CNN=C1CC[N@@H+]2CCC[C@H]12 758891795 582800935 /nfs/dbraw/zinc/80/09/35/582800935.db2.gz CHKCVTHCQAXRNK-MRVPVSSYSA-N 1 0 196.254 -0.715 10 30 ABEERO NC(=O)CNN=C1CC[N@@H+]2CCC[C@@H]12 758891801 582800961 /nfs/dbraw/zinc/80/09/61/582800961.db2.gz CHKCVTHCQAXRNK-QMMMGPOBSA-N 1 0 196.254 -0.715 10 30 ABEERO C[C@@H]1CC(=NNCC(N)=O)CC[N@@H+]1C 758896314 582800992 /nfs/dbraw/zinc/80/09/92/582800992.db2.gz IAXIXJVWOZRLST-SSDOTTSWSA-N 1 0 198.270 -0.469 10 30 ABEERO C[N@@H+]1CCCC(=NNCC(N)=O)CC1 758892758 582801048 /nfs/dbraw/zinc/80/10/48/582801048.db2.gz NCHISJWTAXGCID-UHFFFAOYSA-N 1 0 198.270 -0.467 10 30 ABEERO C#CCOCC[N@H+](C)CCNC(C)=O 761107068 582811177 /nfs/dbraw/zinc/81/11/77/582811177.db2.gz CYMNSYXIDVFTHW-UHFFFAOYSA-N 1 0 198.266 -0.296 10 30 ABEERO C#CCOCC[N@@H+](C)[C@H]1CCNC1=O 761115320 582811257 /nfs/dbraw/zinc/81/12/57/582811257.db2.gz RDARXVDHWXHFTL-VIFPVBQESA-N 1 0 196.250 -0.544 10 30 ABEERO C#CCOCC[N@@H+](C)[C@@H]1CCNC1=O 761115318 582811397 /nfs/dbraw/zinc/81/13/97/582811397.db2.gz RDARXVDHWXHFTL-SECBINFHSA-N 1 0 196.250 -0.544 10 30 ABEERO C#CC(=O)NCC[N@@H+]1CCCOCC1 783848136 582889119 /nfs/dbraw/zinc/88/91/19/582889119.db2.gz GOIZLOUSKOCPIG-UHFFFAOYSA-N 1 0 196.250 -0.542 10 30 ABEERO C=C(C[NH+](C)C)C(=O)N1CC(CO)C1 791395740 582913762 /nfs/dbraw/zinc/91/37/62/582913762.db2.gz SZZQYDIFIYTFOO-UHFFFAOYSA-N 1 0 198.266 -0.445 10 30 ABEERO C=C(C[NH+](C)C)C(=O)N[C@H](C)C(N)=O 798303460 582931197 /nfs/dbraw/zinc/93/11/97/582931197.db2.gz IEYWAADZNHZHAR-SSDOTTSWSA-N 1 0 199.254 -0.906 10 30 ABEERO N[C@H](CS)c1nc(N2CC2)no1 757120803 582942083 /nfs/dbraw/zinc/94/20/83/582942083.db2.gz JGHHXWDLEWVCCH-SCSAIBSYSA-N 1 0 186.240 -0.181 10 30 ABEERO NC(=O)[C@H]([NH3+])CC#CC1CC1 757173554 582948418 /nfs/dbraw/zinc/94/84/18/582948418.db2.gz FHJUAOWRFOTXPF-SSDOTTSWSA-N 1 0 152.197 -0.398 10 30 ABEERO [NH3+]C1(CCC=O)CS(=O)(=O)C1 757173100 582948832 /nfs/dbraw/zinc/94/88/32/582948832.db2.gz YVXZJMGQMDAROX-UHFFFAOYSA-N 1 0 177.225 -0.909 10 30 ABEERO NC(=O)[C@@H]([NH3+])CC#CC1CC1 757173559 582948933 /nfs/dbraw/zinc/94/89/33/582948933.db2.gz FHJUAOWRFOTXPF-ZETCQYMHSA-N 1 0 152.197 -0.398 10 30 ABEERO O=S1(=O)OCC(C2C[NH2+]C2)CO1 757190545 582950362 /nfs/dbraw/zinc/95/03/62/582950362.db2.gz BZGQGRPOJLSQJD-UHFFFAOYSA-N 1 0 193.224 -0.886 10 30 ABEERO [NH3+]C12C3C4C1C1C2C3C41C=O 757568802 582958533 /nfs/dbraw/zinc/95/85/33/582958533.db2.gz NQUONTWLESZGHT-UHFFFAOYSA-N 1 0 147.177 -0.366 10 30 ABEERO C#C[C@H](C)[N@@H+](C)C[C@@](C)(O)C(=O)OC 808754121 582959773 /nfs/dbraw/zinc/95/97/73/582959773.db2.gz FNTMTFPVSAHVIR-WCBMZHEXSA-N 1 0 199.250 -0.136 10 30 ABEERO C#C[C@@H](C)[N@@H+](C)C[C@@](C)(O)C(=O)OC 808754115 582959931 /nfs/dbraw/zinc/95/99/31/582959931.db2.gz FNTMTFPVSAHVIR-PSASIEDQSA-N 1 0 199.250 -0.136 10 30 ABEERO C#C[C@H](C)[N@@H+](C)C[C@](C)(O)C(=O)OC 808754122 582959987 /nfs/dbraw/zinc/95/99/87/582959987.db2.gz FNTMTFPVSAHVIR-WPRPVWTQSA-N 1 0 199.250 -0.136 10 30 ABEERO C#C[C@@H](C)[N@@H+](C)C[C@](C)(O)C(=O)OC 808754120 582960195 /nfs/dbraw/zinc/96/01/95/582960195.db2.gz FNTMTFPVSAHVIR-SCZZXKLOSA-N 1 0 199.250 -0.136 10 30 ABEERO CON=CC(=O)N[C@H]1CCC[N@H+](C)C1 809620750 582960767 /nfs/dbraw/zinc/96/07/67/582960767.db2.gz NQVYIXAANXBYHX-QMMMGPOBSA-N 1 0 199.254 -0.171 10 30 ABEERO CON=CC(=O)N[C@@H]1CCC[N@H+](C)C1 809620748 582961429 /nfs/dbraw/zinc/96/14/29/582961429.db2.gz NQVYIXAANXBYHX-MRVPVSSYSA-N 1 0 199.254 -0.171 10 30 ABEERO CON=CC(=O)NC[C@@H]1CCC[N@@H+]1C 809627643 582962307 /nfs/dbraw/zinc/96/23/07/582962307.db2.gz YTENJGJADNVFPM-QMMMGPOBSA-N 1 0 199.254 -0.171 10 30 ABEERO C#CCNC(=O)CC[N@@H+](C)[C@@H](C)CO 815076637 582982475 /nfs/dbraw/zinc/98/24/75/582982475.db2.gz VGTGPJKALPDXCG-VIFPVBQESA-N 1 0 198.266 -0.562 10 30 ABEERO C#CC(=O)N1CC[C@@H]2C[N@@H+](C)C[C@H]21 816948658 582990844 /nfs/dbraw/zinc/99/08/44/582990844.db2.gz 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10 30 ABEERO C#CCNC(=O)CC[NH2+]C[C@H](O)CC 818988483 583009036 /nfs/dbraw/zinc/00/90/36/583009036.db2.gz QXSFTNCWOFARMH-SECBINFHSA-N 1 0 198.266 -0.514 10 30 ABEERO C#CCNC(=O)CC[NH2+][C@H](C)[C@H](C)O 818988107 583009043 /nfs/dbraw/zinc/00/90/43/583009043.db2.gz KPXCFOUEZHKASH-BDAKNGLRSA-N 1 0 198.266 -0.515 10 30 ABEERO C#CCNC(=O)CC[NH2+][C@H](C)[C@@H](C)O 818988110 583009058 /nfs/dbraw/zinc/00/90/58/583009058.db2.gz KPXCFOUEZHKASH-RKDXNWHRSA-N 1 0 198.266 -0.515 10 30 ABEERO C#CCOCC[NH2+]C[C@H](O)C1CC1 819231020 583011628 /nfs/dbraw/zinc/01/16/28/583011628.db2.gz OXEYPPNSKYWWCO-JTQLQIEISA-N 1 0 183.251 -0.003 10 30 ABEERO C#CCOCC[NH2+]C[C@@H](O)C1CC1 819231021 583011662 /nfs/dbraw/zinc/01/16/62/583011662.db2.gz OXEYPPNSKYWWCO-SNVBAGLBSA-N 1 0 183.251 -0.003 10 30 ABEERO C#CCN(CC#N)C(=O)[C@@H](C)[NH+](C)C 822679246 583037348 /nfs/dbraw/zinc/03/73/48/583037348.db2.gz FQTDARIWPLFLQS-SECBINFHSA-N 1 0 193.250 -0.078 10 30 ABEERO C#C[C@@H](CO)NC(=O)[C@@H](C)[NH+](C)C 823316225 583040141 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0 198.266 -0.298 10 30 ABEERO C#CC(=O)NC[C@H](C[NH+](C)C)OCC 831766462 583075333 /nfs/dbraw/zinc/07/53/33/583075333.db2.gz QMBULQYWQSNHQA-SECBINFHSA-N 1 0 198.266 -0.298 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 841507202 583114647 /nfs/dbraw/zinc/11/46/47/583114647.db2.gz WBWJFPQFOGRNNF-DTWKUNHWSA-N 1 0 195.266 -0.083 10 30 ABEERO C#CCNC(=O)N[C@H]1C[NH2+]CC[C@@H]1C 841507203 583114650 /nfs/dbraw/zinc/11/46/50/583114650.db2.gz WBWJFPQFOGRNNF-IUCAKERBSA-N 1 0 195.266 -0.083 10 30 ABEERO C#CCNC(=O)N[C@H]1C[NH2+]CC[C@H]1C 841507201 583114686 /nfs/dbraw/zinc/11/46/86/583114686.db2.gz WBWJFPQFOGRNNF-BDAKNGLRSA-N 1 0 195.266 -0.083 10 30 ABEERO C#CCNC(=O)N[C@@H]1C[NH2+]CC[C@H]1C 841507204 583114849 /nfs/dbraw/zinc/11/48/49/583114849.db2.gz WBWJFPQFOGRNNF-RKDXNWHRSA-N 1 0 195.266 -0.083 10 30 ABEERO C#CCNC(=O)CC[NH2+]CC[C@@H](C)O 843064254 583131358 /nfs/dbraw/zinc/13/13/58/583131358.db2.gz XSZVFHTYQAZDKL-SECBINFHSA-N 1 0 198.266 -0.514 10 30 ABEERO C#CC[C@H](CO)[NH2+]C[C@@H](O)C1CC1 843077333 583131437 /nfs/dbraw/zinc/13/14/37/583131437.db2.gz NIMPQFAWTWNBKP-NXEZZACHSA-N 1 0 183.251 -0.269 10 30 ABEERO C#CC[C@H](CO)[NH2+]C[C@H](O)C1CC1 843077336 583131445 /nfs/dbraw/zinc/13/14/45/583131445.db2.gz NIMPQFAWTWNBKP-ZJUUUORDSA-N 1 0 183.251 -0.269 10 30 ABEERO C#CC[C@@H](CO)[NH2+]C[C@@H](O)C1CC1 843077335 583131657 /nfs/dbraw/zinc/13/16/57/583131657.db2.gz NIMPQFAWTWNBKP-VHSXEESVSA-N 1 0 183.251 -0.269 10 30 ABEERO C#CC[C@@H](CO)[NH2+]C[C@H](O)C1CC1 843077334 583131687 /nfs/dbraw/zinc/13/16/87/583131687.db2.gz NIMPQFAWTWNBKP-UWVGGRQHSA-N 1 0 183.251 -0.269 10 30 ABEERO C#CC[N@H+]1C[C@H](O)C[C@H]1COC 844393184 583140515 /nfs/dbraw/zinc/14/05/15/583140515.db2.gz IVPCSQCAFVGDNL-DTWKUNHWSA-N 1 0 169.224 -0.299 10 30 ABEERO C#CCN1C[C@@H]2C[C@H]1C[S@@]2=O 844431873 583141349 /nfs/dbraw/zinc/14/13/49/583141349.db2.gz YDNKIJRFEGMHIW-LAEOZQHASA-N 1 0 169.249 -0.175 10 30 ABEERO C#CCN1C[C@@H]2C[C@H]1C[S@]2=O 844431874 583141772 /nfs/dbraw/zinc/14/17/72/583141772.db2.gz YDNKIJRFEGMHIW-DKCNOQQISA-N 1 0 169.249 -0.175 10 30 ABEERO C#CCN1C(=O)C[C@H]([NH2+]C(C)C)C1=O 846701830 583158637 /nfs/dbraw/zinc/15/86/37/583158637.db2.gz DODYDHCMFQRZSJ-QMMMGPOBSA-N 1 0 194.234 -0.255 10 30 ABEERO C#CCN1C(=O)C[C@@H]([NH2+]C(C)C)C1=O 846701828 583158679 /nfs/dbraw/zinc/15/86/79/583158679.db2.gz DODYDHCMFQRZSJ-MRVPVSSYSA-N 1 0 194.234 -0.255 10 30 ABEERO C#CCNC(=O)CCOC1C[NH2+]C1 846684622 583159150 /nfs/dbraw/zinc/15/91/50/583159150.db2.gz OAJDPQKEAKJJEK-UHFFFAOYSA-N 1 0 182.223 -0.886 10 30 ABEERO C#C[C@@H]1CCC[N@@H+](CC(N)=O)C1 847024956 583161411 /nfs/dbraw/zinc/16/14/11/583161411.db2.gz AODKZHWDPKKRHS-MRVPVSSYSA-N 1 0 166.224 -0.183 10 30 ABEERO C#C[C@H]1CCC[N@@H+](CC(N)=O)C1 847024958 583161697 /nfs/dbraw/zinc/16/16/97/583161697.db2.gz AODKZHWDPKKRHS-QMMMGPOBSA-N 1 0 166.224 -0.183 10 30 ABEERO C#CCNC(=[NH2+])NC[C@@H]1CCCO1 848982062 583171672 /nfs/dbraw/zinc/17/16/72/583171672.db2.gz QONZRWYZLCRHGJ-QMMMGPOBSA-N 1 0 181.239 -0.087 10 30 ABEERO C#CCNC(=[NH2+])N1CCO[C@@H](C)C1 848982070 583171644 /nfs/dbraw/zinc/17/16/44/583171644.db2.gz ROXJRKSUCQZKQA-QMMMGPOBSA-N 1 0 181.239 -0.135 10 30 ABEERO C#CCNC(=[NH2+])N1CCO[C@H](C)C1 848982069 583171670 /nfs/dbraw/zinc/17/16/70/583171670.db2.gz ROXJRKSUCQZKQA-MRVPVSSYSA-N 1 0 181.239 -0.135 10 30 ABEERO C=CCNC(=[NH2+])NCCC(=O)OC 848991706 583172157 /nfs/dbraw/zinc/17/21/57/583172157.db2.gz FYOMDUBUENVBFH-UHFFFAOYSA-N 1 0 185.227 -0.151 10 30 ABEERO C[NH+]=C(NCCC(=O)OC)NC1CC1 848991916 583172200 /nfs/dbraw/zinc/17/22/00/583172200.db2.gz VBHCJBQUNYDXSL-UHFFFAOYSA-N 1 0 199.254 -0.123 10 30 ABEERO C#CCOCCNC(=[NH2+])NC1CC1 849017676 583174925 /nfs/dbraw/zinc/17/49/25/583174925.db2.gz BRSPCPHYEMGDEX-UHFFFAOYSA-N 1 0 181.239 -0.087 10 30 ABEERO C=CCNC(=[NH2+])N[C@H]1C[C@@H](C(N)=O)C1 849046678 583179151 /nfs/dbraw/zinc/17/91/51/583179151.db2.gz BUWRDDPZFKTGOV-KNVOCYPGSA-N 1 0 196.254 -0.450 10 30 ABEERO CNC(N[C@H]1C[C@@H](C(N)=O)C1)=[NH+]C 849047203 583179211 /nfs/dbraw/zinc/17/92/11/583179211.db2.gz JIZDKQGRCIVMJR-OLQVQODUSA-N 1 0 184.243 -0.955 10 30 ABEERO C#CCOCCNC1=[NH+]CCCN1 849214714 583179809 /nfs/dbraw/zinc/17/98/09/583179809.db2.gz IGKLGPAVQHVHAR-UHFFFAOYSA-N 1 0 181.239 -0.425 10 30 ABEERO C#CCNC(=O)N(C)CC1C[NH+](C)C1 849227733 583179835 /nfs/dbraw/zinc/17/98/35/583179835.db2.gz PJWCLTXUFQMYHG-UHFFFAOYSA-N 1 0 195.266 -0.177 10 30 ABEERO C#CCOCCNC1=[NH+]CCCCN1 849216737 583179861 /nfs/dbraw/zinc/17/98/61/583179861.db2.gz CVMOLVIXFFVCBQ-UHFFFAOYSA-N 1 0 195.266 -0.035 10 30 ABEERO C#CCNC(=O)NCC12CC(C[NH2+]1)C2 851676937 583188940 /nfs/dbraw/zinc/18/89/40/583188940.db2.gz OVDYUSPZRJFXCD-UHFFFAOYSA-N 1 0 193.250 -0.329 10 30 ABEERO C#CCOCC[N@H+](CC)CCO 851750586 583193200 /nfs/dbraw/zinc/19/32/00/583193200.db2.gz CYFPIUSGOJSEPG-UHFFFAOYSA-N 1 0 171.240 -0.050 10 30 ABEERO C#CCOCC[N@H+]1CC[C@H](O)C1 851750349 583193396 /nfs/dbraw/zinc/19/33/96/583193396.db2.gz AJFYPMWVCBAHEL-VIFPVBQESA-N 1 0 169.224 -0.297 10 30 ABEERO C#CCOCC[N@@H+]1CCNC(=O)CC1 851751855 583193581 /nfs/dbraw/zinc/19/35/81/583193581.db2.gz UEECLVHLRJAUQN-UHFFFAOYSA-N 1 0 196.250 -0.542 10 30 ABEERO C#CC[NH+](CC#C)C[C@H]1CNC(=O)C1 851793773 583194740 /nfs/dbraw/zinc/19/47/40/583194740.db2.gz JGJCKGGTUQQASX-SNVBAGLBSA-N 1 0 190.246 -0.309 10 30 ABEERO C#CCOCC[N@@H+]1C[C@@H](O)C[C@@H](O)C1 851796135 583194956 /nfs/dbraw/zinc/19/49/56/583194956.db2.gz VHXBNAKUOODATF-AOOOYVTPSA-N 1 0 199.250 -0.936 10 30 ABEERO C#CC[NH+](CC#C)C[C@@H]1CNC(=O)C1 851793772 583195323 /nfs/dbraw/zinc/19/53/23/583195323.db2.gz JGJCKGGTUQQASX-JTQLQIEISA-N 1 0 190.246 -0.309 10 30 ABEERO C#CCOCC[N@@H+](C)[C@@H](C)CO 851866627 583197476 /nfs/dbraw/zinc/19/74/76/583197476.db2.gz PRGTVPWWLSMTEU-VIFPVBQESA-N 1 0 171.240 -0.051 10 30 ABEERO C#CCOCC[N@H+]1C[C@H](O)C[C@@H]1CO 851879572 583198853 /nfs/dbraw/zinc/19/88/53/583198853.db2.gz KXTVXIKZQHIOMK-NXEZZACHSA-N 1 0 199.250 -0.936 10 30 ABEERO C#CCOCC[N@H+]1C[C@H]2C[C@@]2(CO)C1 851967523 583201123 /nfs/dbraw/zinc/20/11/23/583201123.db2.gz CAJFVRDSOUPHOO-MNOVXSKESA-N 1 0 195.262 -0.050 10 30 ABEERO C#CCOCC[N@H+]1C[C@@H]2C[C@]2(CO)C1 851967525 583201477 /nfs/dbraw/zinc/20/14/77/583201477.db2.gz CAJFVRDSOUPHOO-WDEREUQCSA-N 1 0 195.262 -0.050 10 30 ABEERO C#CCOCC[N@H+]1CCOC[C@@H](O)C1 852113413 583205150 /nfs/dbraw/zinc/20/51/50/583205150.db2.gz YYWCHNFZWPNLCG-JTQLQIEISA-N 1 0 199.250 -0.671 10 30 ABEERO C#CCOCC[N@H+]1CCOC[C@H](O)C1 852113414 583205381 /nfs/dbraw/zinc/20/53/81/583205381.db2.gz YYWCHNFZWPNLCG-SNVBAGLBSA-N 1 0 199.250 -0.671 10 30 ABEERO C#CC[NH2+][C@H]1CCO[C@H]1C(=O)OC 852416057 583207008 /nfs/dbraw/zinc/20/70/08/583207008.db2.gz BZYIQXLMXDPUNC-JGVFFNPUSA-N 1 0 183.207 -0.460 10 30 ABEERO C#CCC[NH2+][C@H]1CCO[C@H]1C(=O)OC 852413768 583207072 /nfs/dbraw/zinc/20/70/72/583207072.db2.gz AHJAFONTTFOJKD-DTWKUNHWSA-N 1 0 197.234 -0.070 10 30 ABEERO C#CC[N@@H+](C)C[C@@H]1COCCO1 852494854 583207723 /nfs/dbraw/zinc/20/77/23/583207723.db2.gz FZQGHEMYIHERKD-SECBINFHSA-N 1 0 169.224 -0.033 10 30 ABEERO C#CC[N@@H+](C)C[C@H]1COCCO1 852494856 583207752 /nfs/dbraw/zinc/20/77/52/583207752.db2.gz FZQGHEMYIHERKD-VIFPVBQESA-N 1 0 169.224 -0.033 10 30 ABEERO C=C[C@H](CO)[NH2+]C[C@@H](O)C1CC1 852714435 583210638 /nfs/dbraw/zinc/21/06/38/583210638.db2.gz PGYGMVRFMNTMQH-RKDXNWHRSA-N 1 0 171.240 -0.106 10 30 ABEERO C=C(Cl)CN(CC[NH3+])CCO 852745907 583210956 /nfs/dbraw/zinc/21/09/56/583210956.db2.gz AHYAINICQYYTQQ-UHFFFAOYSA-N 1 0 178.663 -0.008 10 30 ABEERO C=C[C@H](CO)[NH2+]CC(=O)N(C)OC 852714348 583211424 /nfs/dbraw/zinc/21/14/24/583211424.db2.gz IQNXORQXYKBACO-SSDOTTSWSA-N 1 0 188.227 -0.857 10 30 ABEERO C=C[C@H](CO)[NH2+]C[C@H](O)C1CC1 852714434 583211499 /nfs/dbraw/zinc/21/14/99/583211499.db2.gz PGYGMVRFMNTMQH-BDAKNGLRSA-N 1 0 171.240 -0.106 10 30 ABEERO CNC(=O)C#CC1CC[NH2+]CC1 852812933 583211946 /nfs/dbraw/zinc/21/19/46/583211946.db2.gz IFJIJKIAQZRAAR-UHFFFAOYSA-N 1 0 166.224 -0.265 10 30 ABEERO C=CCNC(=O)C1=NO[C@@H](C[NH3+])C1 852800622 583212810 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54378528 169131223 /nfs/dbraw/zinc/13/12/23/169131223.db2.gz OIQCYUUBHPYVHN-RITPCOANSA-N 1 0 175.195 -0.140 10 30 ABEERO N#Cc1ncn(C[C@H]2CCC[NH2+]2)n1 61842227 169131292 /nfs/dbraw/zinc/13/12/92/169131292.db2.gz LSCXVYWYSXWGBV-SSDOTTSWSA-N 1 0 177.211 -0.098 10 30 ABEERO N#Cc1nccnc1OCC[NH3+] 54378958 169131295 /nfs/dbraw/zinc/13/12/95/169131295.db2.gz HVYLLGOKFOAZRQ-UHFFFAOYSA-N 1 0 164.168 -0.314 10 30 ABEERO N#Cc1ncn([C@H]2CC[NH2+]C2)n1 61842223 169131310 /nfs/dbraw/zinc/13/13/10/169131310.db2.gz MFGRXMCVRQWGOD-LURJTMIESA-N 1 0 163.184 -0.316 10 30 ABEERO N#Cc1ncn([C@@H]2CC[NH2+]C2)n1 61842222 169131324 /nfs/dbraw/zinc/13/13/24/169131324.db2.gz MFGRXMCVRQWGOD-ZCFIWIBFSA-N 1 0 163.184 -0.316 10 30 ABEERO N#Cc1ncn(C[C@H]2CC[NH2+]C2)n1 61842225 169131366 /nfs/dbraw/zinc/13/13/66/169131366.db2.gz PUBQWSUMAXCDTF-ZETCQYMHSA-N 1 0 177.211 -0.241 10 30 ABEERO N#Cc1ncn(C[C@@H]2CCC[NH2+]2)n1 61842226 169131412 /nfs/dbraw/zinc/13/14/12/169131412.db2.gz LSCXVYWYSXWGBV-ZETCQYMHSA-N 1 0 177.211 -0.098 10 30 ABEERO N#Cc1ncn(C[C@@H]2CC[NH2+]C2)n1 61842224 169131429 /nfs/dbraw/zinc/13/14/29/169131429.db2.gz PUBQWSUMAXCDTF-SSDOTTSWSA-N 1 0 177.211 -0.241 10 30 ABEERO N#Cc1ncn(CC[NH2+]C2CC2)n1 61842650 169131633 /nfs/dbraw/zinc/13/16/33/169131633.db2.gz KETWXIXLFMVMTQ-UHFFFAOYSA-N 1 0 177.211 -0.098 10 30 ABEERO N#Cc1nccnc1N[C@@H]1C[C@H]1[NH3+] 54378527 169131704 /nfs/dbraw/zinc/13/17/04/169131704.db2.gz OIQCYUUBHPYVHN-PHDIDXHHSA-N 1 0 175.195 -0.140 10 30 ABEERO N#Cc1nccnc1N[C@@H]1C[C@@H]1[NH3+] 54378525 169131821 /nfs/dbraw/zinc/13/18/21/169131821.db2.gz OIQCYUUBHPYVHN-NTSWFWBYSA-N 1 0 175.195 -0.140 10 30 ABEERO N#Cc1nccnc1N[C@H]1C[C@@H]1[NH3+] 54378526 169131861 /nfs/dbraw/zinc/13/18/61/169131861.db2.gz OIQCYUUBHPYVHN-WDSKDSINSA-N 1 0 175.195 -0.140 10 30 ABEERO N#Cc1ncn(CCC[NH3+])n1 61842247 169131885 /nfs/dbraw/zinc/13/18/85/169131885.db2.gz GVONOCNGTVCTJG-UHFFFAOYSA-N 1 0 151.173 -0.501 10 30 ABEERO N/C(CCCO)=N\O 36949590 169132511 /nfs/dbraw/zinc/13/25/11/169132511.db2.gz OYNDKEODHIEIKF-UHFFFAOYSA-N 1 0 118.136 -0.495 10 30 ABEERO N/C(CCCn1cncn1)=N\O 19475172 169132517 /nfs/dbraw/zinc/13/25/17/169132517.db2.gz RSEXWZPXHIOXCJ-UHFFFAOYSA-N 1 0 169.188 -0.195 10 30 ABEERO N/C(CN1CCC[C@H](CO)C1)=N\O 35150646 169132684 /nfs/dbraw/zinc/13/26/84/169132684.db2.gz SYXQKNNBLRPFAG-ZETCQYMHSA-N 1 0 187.243 -0.563 10 30 ABEERO N/C(CCCCO)=N\O 49580473 169132869 /nfs/dbraw/zinc/13/28/69/169132869.db2.gz PTGOFOCFLOKPGJ-UHFFFAOYSA-N 1 0 132.163 -0.105 10 30 ABEERO [NH2+]=C(NCCO)NC1CC1 50165469 169132944 /nfs/dbraw/zinc/13/29/44/169132944.db2.gz PUWDCQYPWRYNRF-UHFFFAOYSA-N 1 0 143.190 -0.955 10 30 ABEERO N/C(CN1CCC[C@@H](CO)C1)=N\O 35150647 169133394 /nfs/dbraw/zinc/13/33/94/169133394.db2.gz SYXQKNNBLRPFAG-SSDOTTSWSA-N 1 0 187.243 -0.563 10 30 ABEERO N/C(CN1CCC(CO)CC1)=N\O 36720966 169133447 /nfs/dbraw/zinc/13/34/47/169133447.db2.gz ISBFRWGBYOEUSU-UHFFFAOYSA-N 1 0 187.243 -0.563 10 30 ABEERO N/C(CC[N@@H+]1CCC[C@@H](O)C1)=N/O 42468593 169133701 /nfs/dbraw/zinc/13/37/01/169133701.db2.gz PFOGKNQBLKSTEG-SSDOTTSWSA-N 1 0 187.243 -0.420 10 30 ABEERO N[NH+]=C(N)c1ccc(N)nc1 75851359 169133836 /nfs/dbraw/zinc/13/38/36/169133836.db2.gz XVRNWQRSOSYURW-UHFFFAOYSA-N 1 0 151.173 -0.757 10 30 ABEERO N[NH+]=C(N)c1ccccc1N 38476015 169133847 /nfs/dbraw/zinc/13/38/47/169133847.db2.gz FMDCTRXTGDRGGP-UHFFFAOYSA-N 1 0 150.185 -0.152 10 30 ABEERO N[NH+]=C(N)c1cccc(O)c1 38457948 169134344 /nfs/dbraw/zinc/13/43/44/169134344.db2.gz OOHOUJJMLNCMEK-UHFFFAOYSA-N 1 0 151.169 -0.029 10 30 ABEERO N[NH+]=C(N)NCc1ccccn1 34072234 169134523 /nfs/dbraw/zinc/13/45/23/169134523.db2.gz VGUWQQRNMHPMHR-UHFFFAOYSA-N 1 0 165.200 -0.640 10 30 ABEERO N[NH+]=C(N)c1ccccc1O 38476016 169134526 /nfs/dbraw/zinc/13/45/26/169134526.db2.gz CJVNVRMRZPSEOA-UHFFFAOYSA-N 1 0 151.169 -0.029 10 30 ABEERO N[NH+]=C(N)c1ccc(N)cc1 75851357 169135335 /nfs/dbraw/zinc/13/53/35/169135335.db2.gz FWBIMMZUDDOZLA-UHFFFAOYSA-N 1 0 150.185 -0.152 10 30 ABEERO N[NH+]=C(N)c1ccc(O)cc1 38457947 169135523 /nfs/dbraw/zinc/13/55/23/169135523.db2.gz SXUAIYHCGDAXSO-UHFFFAOYSA-N 1 0 151.169 -0.029 10 30 ABEERO NC(=[NH2+])NN=Cc1ncccc1N 263617334 169137644 /nfs/dbraw/zinc/13/76/44/169137644.db2.gz NFYMCBGQQHDWLO-UUILKARUSA-N 1 0 178.199 -0.519 10 30 ABEERO NC(=[NH2+])NCCCC=O 1529486 169138240 /nfs/dbraw/zinc/13/82/40/169138240.db2.gz VCOFTLCIPLEZKE-UHFFFAOYSA-N 1 0 129.163 -0.551 10 30 in-vitro ABEERO NC(=[NH2+])NN=Cc1ccc(O)cc1O 82371766 169138532 /nfs/dbraw/zinc/13/85/32/169138532.db2.gz FQZWNRLRJGZEPT-NYYWCZLTSA-N 1 0 194.194 -0.085 10 30 ABEERO [NH2+]=C(NCCO)NCCS 95589676 169140551 /nfs/dbraw/zinc/14/05/51/169140551.db2.gz MYYNHGVCAWHWFI-UHFFFAOYSA-N 1 0 163.246 -0.978 10 30 ABEERO [NH2+]=C(NCCS)NCCCCO 95586802 169140659 /nfs/dbraw/zinc/14/06/59/169140659.db2.gz FWVAQLQSRMGCPA-UHFFFAOYSA-N 1 0 191.300 -0.197 10 30 ABEERO NN=CNC(=[NH2+])N1CCCCC1 38796525 169140707 /nfs/dbraw/zinc/14/07/07/169140707.db2.gz IOOMXNBRGWVCHG-UHFFFAOYSA-N 1 0 169.232 -0.101 10 30 ABEERO N=C(NC(N)=[NH2+])Nc1nccs1 20459028 169141226 /nfs/dbraw/zinc/14/12/26/169141226.db2.gz QYTORGOOJMNRFB-UHFFFAOYSA-N 1 0 184.228 -0.237 10 30 ABEERO [NH2+]=C(NCCS)NCCCO 95592839 169142522 /nfs/dbraw/zinc/14/25/22/169142522.db2.gz TYYVSSLBLYMLEP-UHFFFAOYSA-N 1 0 177.273 -0.587 10 30 ABEERO NC1=CC(=[NH2+])C=CC1=O 18099774 169143394 /nfs/dbraw/zinc/14/33/94/169143394.db2.gz BFMDYVWVKQUBGP-UHFFFAOYSA-N 1 0 122.127 -0.012 10 30 ABEERO NC(=O)CCC[C@H]([NH3+])CS 27093532 169147458 /nfs/dbraw/zinc/14/74/58/169147458.db2.gz SMUQTQWKNAIECH-YFKPBYRVSA-N 1 0 162.258 -0.101 10 30 ABEERO NC(=[NH2+])NCCCCCCC(N)=O 26153486 169148079 /nfs/dbraw/zinc/14/80/79/169148079.db2.gz MNKRWWHDVSPGIV-UHFFFAOYSA-N 1 0 186.259 -0.304 10 30 ABEERO NC(=O)CC[NH+]1CCC(=NO)CC1 34974203 169149848 /nfs/dbraw/zinc/14/98/48/169149848.db2.gz GHWPMYDUNAXNNM-UHFFFAOYSA-N 1 0 185.227 -0.212 10 30 ABEERO NC(=O)C[n+]1ccc(/C=N\O)cc1 1920152 169154877 /nfs/dbraw/zinc/15/48/77/169154877.db2.gz AREXZOLZTZCHAL-UHFFFAOYSA-O 1 0 180.187 -0.733 10 30 ABEERO NC(=O)[C@@H]([NH3+])CCS 33992095 169159523 /nfs/dbraw/zinc/15/95/23/169159523.db2.gz FUSONMXGIYZXLH-VKHMYHEASA-N 1 0 134.204 -0.881 10 30 ABEERO NC(=O)[C@@H]1CCC[N@H+](CC=O)C1 43803158 169160721 /nfs/dbraw/zinc/16/07/21/169160721.db2.gz BFLYITOASWDGNR-SSDOTTSWSA-N 1 0 170.212 -0.617 10 30 ABEERO NC(=O)[C@H]([NH3+])CCS 33992096 169162184 /nfs/dbraw/zinc/16/21/84/169162184.db2.gz FUSONMXGIYZXLH-GSVOUGTGSA-N 1 0 134.204 -0.881 10 30 ABEERO NC(=O)[C@H]1CCC[N@H+](CC=O)C1 43803156 169163025 /nfs/dbraw/zinc/16/30/25/169163025.db2.gz BFLYITOASWDGNR-ZETCQYMHSA-N 1 0 170.212 -0.617 10 30 ABEERO NC(=O)Nc1cccc(C#CC[NH3+])n1 37471315 169173560 /nfs/dbraw/zinc/17/35/60/169173560.db2.gz MBZHCGYWAQYJRU-UHFFFAOYSA-N 1 0 190.206 -0.118 10 30 ABEERO NC(=O)c1ccc(C#CC[NH3+])cn1 61871565 169173891 /nfs/dbraw/zinc/17/38/91/169173891.db2.gz DIPUBSHGMKVVRY-UHFFFAOYSA-N 1 0 175.191 -0.509 10 30 ABEERO [NH3+]CCC1=CC(=O)C(=O)C=C1 5133120 169178669 /nfs/dbraw/zinc/17/86/69/169178669.db2.gz PQPXZWUZIOASKS-UHFFFAOYSA-N 1 0 151.165 -0.030 10 30 endogenous,world ABEERO [NH3+]CCC=O 1529387 169179126 /nfs/dbraw/zinc/17/91/26/169179126.db2.gz PCXDJQZLDDHMGX-UHFFFAOYSA-N 1 0 73.095 -0.466 10 30 endogenous,in-man ABEERO [NH3+]CCC1=NOC(=O)C1 105730684 169179529 /nfs/dbraw/zinc/17/95/29/169179529.db2.gz KSWYPKKYYSSRHP-UHFFFAOYSA-N 1 0 128.131 -0.362 10 30 ABEERO [NH3+]CCCC(=O)NO 5112906 169180130 /nfs/dbraw/zinc/18/01/30/169180130.db2.gz IMJNPWBZRROYKS-UHFFFAOYSA-N 1 0 118.136 -0.769 10 30 ABEERO [NH3+]CCCC=O 1532682 169180570 /nfs/dbraw/zinc/18/05/70/169180570.db2.gz DZQLQEYLEYWJIB-UHFFFAOYSA-N 1 0 87.122 -0.076 10 30 endogenous,in-man ABEERO [NH3+]CCCCCNC(=O)/C=N\O 5171068 169181361 /nfs/dbraw/zinc/18/13/61/169181361.db2.gz CCBMZMPVSNGRSI-POHAHGRESA-N 1 0 173.216 -0.308 10 30 ABEERO [NH3+]CCCC[C@H]([NH3+])C=O 2047408 169182118 /nfs/dbraw/zinc/18/21/18/169182118.db2.gz YUZOKOFJOOANSW-LURJTMIESA-N 1 0 130.191 -0.358 10 30 ABEERO [NH3+]CCNC(=O)CCS 58261798 169188176 /nfs/dbraw/zinc/18/81/76/169188176.db2.gz CAMDFXCWWXOWGF-UHFFFAOYSA-N 1 0 148.231 -0.619 10 30 ABEERO [NH3+]CCOC(=O)CS 90609934 169191915 /nfs/dbraw/zinc/19/19/15/169191915.db2.gz CHBXJILUWUHDER-UHFFFAOYSA-N 1 0 135.188 -0.582 10 30 ABEERO [NH3+]CCOCCOCCS 104842967 169192145 /nfs/dbraw/zinc/19/21/45/169192145.db2.gz FNNONORWBCKUPH-UHFFFAOYSA-N 1 0 165.258 -0.092 10 30 ABEERO N[C@H](C[NH3+])CS 32146592 169202363 /nfs/dbraw/zinc/20/23/63/169202363.db2.gz KFCAJDUOSGKVSB-GSVOUGTGSA-N 1 0 106.194 -0.798 10 30 ABEERO [NH3+]C[C@@H]1CCN(CC=O)C1 50250105 169208383 /nfs/dbraw/zinc/20/83/83/169208383.db2.gz BKNIFHQRAWXZMS-ZETCQYMHSA-N 1 0 142.202 -0.534 10 30 ABEERO N[C@@H](C[NH3+])CS 32146597 169211432 /nfs/dbraw/zinc/21/14/32/169211432.db2.gz KFCAJDUOSGKVSB-VKHMYHEASA-N 1 0 106.194 -0.798 10 30 ABEERO [NH3+]C[C@H]1CCN(CC=O)C1 50250106 169216397 /nfs/dbraw/zinc/21/63/97/169216397.db2.gz BKNIFHQRAWXZMS-SSDOTTSWSA-N 1 0 142.202 -0.534 10 30 ABEERO [NH3+][C@@H](CO)CS 75517662 169245180 /nfs/dbraw/zinc/24/51/80/169245180.db2.gz CFBPGADIXTVKBS-VKHMYHEASA-N 1 0 107.178 -0.764 10 30 ABEERO [NH3+][C@@H](CS)C(=O)N1CCCC1 40862914 169245265 /nfs/dbraw/zinc/24/52/65/169245265.db2.gz INFUKHMAOAPBIJ-LURJTMIESA-N 1 0 174.269 -0.134 10 30 ABEERO [NH3+][C@@H](CS)C(=O)N1CCOCC1 75835196 169245335 /nfs/dbraw/zinc/24/53/35/169245335.db2.gz WPJKWBQCRXPXFP-LURJTMIESA-N 1 0 190.268 -0.898 10 30 ABEERO [NH3+][C@@H](S)CO 13510454 169248610 /nfs/dbraw/zinc/24/86/10/169248610.db2.gz JHQMLRMFXVEBQI-REOHCLBHSA-N 1 0 93.151 -0.807 10 30 ABEERO [NH3+][C@@H]1CC=C(C(=O)NO)C1 96907556 169251000 /nfs/dbraw/zinc/25/10/00/169251000.db2.gz BPHHTKYPANYJGK-RXMQYKEDSA-N 1 0 142.158 -0.461 10 30 ABEERO [NH3+][C@@H]1CCCN(CCC=O)C1 62541188 169251602 /nfs/dbraw/zinc/25/16/02/169251602.db2.gz LDECCMOUKJAYOS-MRVPVSSYSA-N 1 0 156.229 -0.002 10 30 ABEERO [NH3+][C@@H]1CCCN(CC=O)C1 50149983 169252038 /nfs/dbraw/zinc/25/20/38/169252038.db2.gz ARCJVAPTJPBHPK-SSDOTTSWSA-N 1 0 142.202 -0.392 10 30 ABEERO 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343335524 /nfs/dbraw/zinc/33/55/24/343335524.db2.gz RTSRWGCOUYPOBC-SSDOTTSWSA-N 1 0 187.243 -0.328 10 30 ABEERO N[NH+]=C(N)C[C@@H]1CCCO1 58563389 343340242 /nfs/dbraw/zinc/34/02/42/343340242.db2.gz UQLRDNVWYQTXDZ-YFKPBYRVSA-N 1 0 143.190 -0.214 10 30 ABEERO CCN/C(C)=[NH+]/N 58564313 343340275 /nfs/dbraw/zinc/34/02/75/343340275.db2.gz SXZJYRBRYOUGFA-UHFFFAOYSA-N 1 0 101.153 -0.112 10 30 ABEERO CNC(=[NH+]N)[C@H]1CCCO1 58564425 343340280 /nfs/dbraw/zinc/34/02/80/343340280.db2.gz DQBPUWIXMUZTPJ-RXMQYKEDSA-N 1 0 143.190 -0.343 10 30 ABEERO CNC(=[NH+]N)[C@@H]1CCCO1 58564424 343340514 /nfs/dbraw/zinc/34/05/14/343340514.db2.gz DQBPUWIXMUZTPJ-YFKPBYRVSA-N 1 0 143.190 -0.343 10 30 ABEERO N[NH+]=C(N)C[C@H]1CCCO1 58563388 343340524 /nfs/dbraw/zinc/34/05/24/343340524.db2.gz UQLRDNVWYQTXDZ-RXMQYKEDSA-N 1 0 143.190 -0.214 10 30 ABEERO CCOCC(NC)=[NH+]N 58564538 343340610 /nfs/dbraw/zinc/34/06/10/343340610.db2.gz GTMSUSYAARISIW-UHFFFAOYSA-N 1 0 131.179 -0.486 10 30 ABEERO COCC(NC1CC1)=[NH+]N 58565224 343340614 /nfs/dbraw/zinc/34/06/14/343340614.db2.gz JIFOWVCVAWEUOR-UHFFFAOYSA-N 1 0 143.190 -0.343 10 30 ABEERO COCC(NC(C)C)=[NH+]N 58565063 343340623 /nfs/dbraw/zinc/34/06/23/343340623.db2.gz IXMDUBXHWTZGFH-UHFFFAOYSA-N 1 0 145.206 -0.097 10 30 ABEERO CCNC(=[NH+]N)[C@@H]1CCOC1 58564746 343340676 /nfs/dbraw/zinc/34/06/76/343340676.db2.gz FRNBNSBXSTUINS-ZCFIWIBFSA-N 1 0 157.217 -0.095 10 30 ABEERO CNC(COC)=[NH+]N 58564535 343340713 /nfs/dbraw/zinc/34/07/13/343340713.db2.gz TWHXLWMBYXXESO-UHFFFAOYSA-N 1 0 117.152 -0.876 10 30 ABEERO CNC(=[NH+]N)[C@H]1CCOC1 58564568 343340721 /nfs/dbraw/zinc/34/07/21/343340721.db2.gz UNUMKEHWXWPLQQ-YFKPBYRVSA-N 1 0 143.190 -0.486 10 30 ABEERO CCNC(=[NH+]N)[C@H]1CCOC1 58564749 343340723 /nfs/dbraw/zinc/34/07/23/343340723.db2.gz FRNBNSBXSTUINS-LURJTMIESA-N 1 0 157.217 -0.095 10 30 ABEERO CNC(=[NH+]N)[C@@H]1CCOC1 58564567 343340796 /nfs/dbraw/zinc/34/07/96/343340796.db2.gz UNUMKEHWXWPLQQ-RXMQYKEDSA-N 1 0 143.190 -0.486 10 30 ABEERO CC/C(NC)=[NH+]\N 58564533 343340803 /nfs/dbraw/zinc/34/08/03/343340803.db2.gz REERBUJMLFIARK-UHFFFAOYSA-N 1 0 101.153 -0.112 10 30 ABEERO CNC(=[NH+]N)C1CC1 58564432 343340822 /nfs/dbraw/zinc/34/08/22/343340822.db2.gz UCELLEWGEDAXTI-UHFFFAOYSA-N 1 0 113.164 -0.112 10 30 ABEERO CCNC(COC)=[NH+]N 58564715 343340836 /nfs/dbraw/zinc/34/08/36/343340836.db2.gz KLIICOUMKJOWEC-UHFFFAOYSA-N 1 0 131.179 -0.486 10 30 ABEERO C[C@H]1C[C@@H]1C(N)=[NH+]N 58575153 343341041 /nfs/dbraw/zinc/34/10/41/343341041.db2.gz ZJUPYOOYIFGCML-IMJSIDKUSA-N 1 0 113.164 -0.127 10 30 ABEERO N[NH+]=C(N)[C@H]1CCCO1 58566107 343341059 /nfs/dbraw/zinc/34/10/59/343341059.db2.gz FFCXSJIZEPPSNO-SCSAIBSYSA-N 1 0 129.163 -0.604 10 30 ABEERO CCOC/C(N)=[NH+]/N 58575184 343341071 /nfs/dbraw/zinc/34/10/71/343341071.db2.gz FQHICZFRYLALNR-UHFFFAOYSA-N 1 0 117.152 -0.746 10 30 ABEERO N[NH+]=C(N)[C@H]1CCOC1 58575225 343341086 /nfs/dbraw/zinc/34/10/86/343341086.db2.gz FXCVXLJYACEHHF-BYPYZUCNSA-N 1 0 129.163 -0.746 10 30 ABEERO N[NH+]=C(N)[C@@H]1CCOC1 58575221 343341097 /nfs/dbraw/zinc/34/10/97/343341097.db2.gz FXCVXLJYACEHHF-SCSAIBSYSA-N 1 0 129.163 -0.746 10 30 ABEERO C[C@@H]1C[C@H]1C(N)=[NH+]N 58575157 343341125 /nfs/dbraw/zinc/34/11/25/343341125.db2.gz ZJUPYOOYIFGCML-QWWZWVQMSA-N 1 0 113.164 -0.127 10 30 ABEERO C[C@@H]1C[C@@H]1/C(N)=[NH+]\N 58575149 343341136 /nfs/dbraw/zinc/34/11/36/343341136.db2.gz ZJUPYOOYIFGCML-DMTCNVIQSA-N 1 0 113.164 -0.127 10 30 ABEERO C[C@H]1C[C@H]1C(N)=[NH+]N 58575161 343341163 /nfs/dbraw/zinc/34/11/63/343341163.db2.gz ZJUPYOOYIFGCML-IUYQGCFVSA-N 1 0 113.164 -0.127 10 30 ABEERO N[NH+]=C(N)[C@@H]1CCCO1 58566109 343341178 /nfs/dbraw/zinc/34/11/78/343341178.db2.gz FFCXSJIZEPPSNO-BYPYZUCNSA-N 1 0 129.163 -0.604 10 30 ABEERO C#C[C@H](O)[C@@H](C)[NH3+] 59638082 343346452 /nfs/dbraw/zinc/34/64/52/343346452.db2.gz WYFHNFGGFJJYGJ-UHNVWZDZSA-N 1 0 99.133 -0.672 10 30 ABEERO C#CC[NH2+]CC(OC)OC 59806387 343347928 /nfs/dbraw/zinc/34/79/28/343347928.db2.gz ZRLYJUNONFVZRB-UHFFFAOYSA-N 1 0 143.186 -0.172 10 30 ABEERO C[NH+](C)CCn1cnc(C#N)n1 60060270 343350240 /nfs/dbraw/zinc/35/02/40/343350240.db2.gz DKNMALCSGLFCIU-UHFFFAOYSA-N 1 0 165.200 -0.289 10 30 ABEERO CO[C@H](C)CNC(N)=[NH2+] 60073095 343350573 /nfs/dbraw/zinc/35/05/73/343350573.db2.gz BDSKNTHDBKGWHC-SCSAIBSYSA-N 1 0 131.179 -0.705 10 30 ABEERO CO[C@@H](C)CNC(N)=[NH2+] 60073092 343350723 /nfs/dbraw/zinc/35/07/23/343350723.db2.gz BDSKNTHDBKGWHC-BYPYZUCNSA-N 1 0 131.179 -0.705 10 30 ABEERO Cn1cnc(CCNC(N)=[NH2+])c1 60098712 343350956 /nfs/dbraw/zinc/35/09/56/343350956.db2.gz ZSMXAHAJCNOLPB-UHFFFAOYSA-N 1 0 167.216 -0.764 10 30 ABEERO C[C@@]([NH3+])(CS)C(N)=O 60246027 343351958 /nfs/dbraw/zinc/35/19/58/343351958.db2.gz QBHGMYNKZZRYOI-SCSAIBSYSA-N 1 0 134.204 -0.881 10 30 ABEERO CC#CN1CC[NH2+]CC1 60270894 343352992 /nfs/dbraw/zinc/35/29/92/343352992.db2.gz BVGMALQUNDJADG-UHFFFAOYSA-N 1 0 124.187 -0.128 10 30 ABEERO N[NH+]=C(N)[C@H]1CCCCO1 60264885 343353045 /nfs/dbraw/zinc/35/30/45/343353045.db2.gz WMKXGPSTONYXNY-RXMQYKEDSA-N 1 0 143.190 -0.214 10 30 ABEERO N[NH+]=C(N)[C@@H]1CCCCO1 60264881 343353088 /nfs/dbraw/zinc/35/30/88/343353088.db2.gz WMKXGPSTONYXNY-YFKPBYRVSA-N 1 0 143.190 -0.214 10 30 ABEERO CC[C@@]1(C(=O)NO)CC[NH2+]C1 60313535 343353229 /nfs/dbraw/zinc/35/32/29/343353229.db2.gz KFRGUHRRHRFIKV-SSDOTTSWSA-N 1 0 158.201 -0.119 10 30 ABEERO NC(=[NH2+])N[C@H]1C=CCC1 60299436 343353398 /nfs/dbraw/zinc/35/33/98/343353398.db2.gz VUTDADDCWJMKEB-YFKPBYRVSA-N 1 0 125.175 -0.022 10 30 ABEERO NC(=[NH2+])NC1CC=CC1 60299297 343353543 /nfs/dbraw/zinc/35/35/43/343353543.db2.gz IZGGJPKYVIGQTL-UHFFFAOYSA-N 1 0 125.175 -0.022 10 30 ABEERO CC[C@]1(C(=O)NO)CC[NH2+]C1 60313534 343353567 /nfs/dbraw/zinc/35/35/67/343353567.db2.gz KFRGUHRRHRFIKV-ZETCQYMHSA-N 1 0 158.201 -0.119 10 30 ABEERO NC(=[NH2+])N[C@@H]1C=CCC1 60299433 343353571 /nfs/dbraw/zinc/35/35/71/343353571.db2.gz VUTDADDCWJMKEB-RXMQYKEDSA-N 1 0 125.175 -0.022 10 30 ABEERO N[NH+]=C(N)C1CCOCC1 60393423 343353882 /nfs/dbraw/zinc/35/38/82/343353882.db2.gz QBSKDNUIWHOGTF-UHFFFAOYSA-N 1 0 143.190 -0.356 10 30 ABEERO N/C(NC[C@@H]1CCOC1)=[NH+]\O 61148858 343355532 /nfs/dbraw/zinc/35/55/32/343355532.db2.gz NHLOACSGPKQRAF-YFKPBYRVSA-N 1 0 159.189 -0.684 10 30 ABEERO C[NH2+]C(C)(C)C(=O)NCC#N 61318748 343355770 /nfs/dbraw/zinc/35/57/70/343355770.db2.gz QLKZMYSXNGOVJO-UHFFFAOYSA-N 1 0 155.201 -0.376 10 30 ABEERO N/C(NC[C@H]1CCOC1)=[NH+]\O 61148859 343355776 /nfs/dbraw/zinc/35/57/76/343355776.db2.gz NHLOACSGPKQRAF-RXMQYKEDSA-N 1 0 159.189 -0.684 10 30 ABEERO CN/C(=[NH+]/N)C1CCOCC1 61673839 343358358 /nfs/dbraw/zinc/35/83/58/343358358.db2.gz UUOTXFGUIUIFTR-UHFFFAOYSA-N 1 0 157.217 -0.095 10 30 ABEERO CCNC(=[NH+]N)c1ccnn1C 61665759 343358367 /nfs/dbraw/zinc/35/83/67/343358367.db2.gz BFPWTASIGNZPST-UHFFFAOYSA-N 1 0 167.216 -0.350 10 30 ABEERO CNC(=[NH+]N)c1ccnn1C 61665758 343358434 /nfs/dbraw/zinc/35/84/34/343358434.db2.gz JZZABAOGOADNOS-UHFFFAOYSA-N 1 0 153.189 -0.740 10 30 ABEERO Cn1nccc1C(NC1CC1)=[NH+]N 61665764 343358511 /nfs/dbraw/zinc/35/85/11/343358511.db2.gz 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/nfs/dbraw/zinc/25/33/41/344253341.db2.gz YAJAUKVJRDYGMC-UHFFFAOYSA-N 1 0 156.233 -0.175 10 30 ABEERO CCNC(NC1CC1)=[NH+]N 164843043 344253409 /nfs/dbraw/zinc/25/34/09/344253409.db2.gz RMZKRWCBQXKGRH-UHFFFAOYSA-N 1 0 142.206 -0.422 10 30 ABEERO N[NH+]=C(NC1CC1)NC1CC1 164843511 344253439 /nfs/dbraw/zinc/25/34/39/344253439.db2.gz AZBLFBYWBIUVRU-UHFFFAOYSA-N 1 0 154.217 -0.280 10 30 ABEERO CC(C)NC(NC1CC1)=[NH+]N 164836431 344253499 /nfs/dbraw/zinc/25/34/99/344253499.db2.gz WRKHOJLANFQWIR-UHFFFAOYSA-N 1 0 156.233 -0.034 10 30 ABEERO CCNC(NCC(F)(F)F)=[NH+]N 164879139 344253792 /nfs/dbraw/zinc/25/37/92/344253792.db2.gz OUVBFUAWASLCHW-UHFFFAOYSA-N 1 0 184.165 -0.023 10 30 ABEERO CCn1nccc1C(N)=[NH+]N 164934275 344254648 /nfs/dbraw/zinc/25/46/48/344254648.db2.gz MKPJLFFXBGKRHA-UHFFFAOYSA-N 1 0 153.189 -0.518 10 30 ABEERO CC(C)NC(=[NH+]N)N1CCOCC1 164936181 344255270 /nfs/dbraw/zinc/25/52/70/344255270.db2.gz FZPGGQXQZMXYQO-UHFFFAOYSA-N 1 0 186.259 -0.454 10 30 ABEERO N[NH+]=C(NC1CC1)N1CCOCC1 164936577 344255277 /nfs/dbraw/zinc/25/52/77/344255277.db2.gz RTNCRNSZORSJHD-UHFFFAOYSA-N 1 0 184.243 -0.700 10 30 ABEERO CCNC(=[NH+]N)N1CCN(C)CC1 164941686 344255366 /nfs/dbraw/zinc/25/53/66/344255366.db2.gz QHNOONIDPLZSEO-UHFFFAOYSA-N 1 0 185.275 -0.927 10 30 ABEERO CCNC(=[NH+]N)N1CCOCC1 164935554 344255384 /nfs/dbraw/zinc/25/53/84/344255384.db2.gz XZXJMVIHNKRXGO-UHFFFAOYSA-N 1 0 172.232 -0.842 10 30 ABEERO CCNC(N[C@@H]1C[C@@H]1C)=[NH+]N 164953863 344255537 /nfs/dbraw/zinc/25/55/37/344255537.db2.gz HSYSZCLYBIZEFO-NTSWFWBYSA-N 1 0 156.233 -0.176 10 30 ABEERO CC(C)NC(=[NH+]N)N(C)C 164966918 344255542 /nfs/dbraw/zinc/25/55/42/344255542.db2.gz GNHSBRPRZGZWHS-UHFFFAOYSA-N 1 0 144.222 -0.224 10 30 ABEERO C[C@@H]1C[C@@H]1NC(NC1CC1)=[NH+]N 164957624 344255546 /nfs/dbraw/zinc/25/55/46/344255546.db2.gz QBISLKTVUBPKKA-VDTYLAMSSA-N 1 0 168.244 -0.034 10 30 ABEERO CCNC(=[NH+]N)N(C)C 164966266 344255689 /nfs/dbraw/zinc/25/56/89/344255689.db2.gz CXEBNVPEMLUCHH-UHFFFAOYSA-N 1 0 130.195 -0.613 10 30 ABEERO C[C@@H]1C[C@H]1NC(NC1CC1)=[NH+]N 164957866 344255706 /nfs/dbraw/zinc/25/57/06/344255706.db2.gz QBISLKTVUBPKKA-IYSWYEEDSA-N 1 0 168.244 -0.034 10 30 ABEERO CCNC(N[C@@H]1C[C@H]1C)=[NH+]N 164954092 344255713 /nfs/dbraw/zinc/25/57/13/344255713.db2.gz HSYSZCLYBIZEFO-PHDIDXHHSA-N 1 0 156.233 -0.176 10 30 ABEERO CCNC(=[NH+]N)N1CCO[C@@H](C)C1 164950318 344255747 /nfs/dbraw/zinc/25/57/47/344255747.db2.gz SRUVYIKEAJSKJI-ZETCQYMHSA-N 1 0 186.259 -0.454 10 30 ABEERO CCNC(=[NH+]N)N1CCO[C@H](C)C1 164950232 344255791 /nfs/dbraw/zinc/25/57/91/344255791.db2.gz SRUVYIKEAJSKJI-SSDOTTSWSA-N 1 0 186.259 -0.454 10 30 ABEERO CN(C)C(NC1CC1)=[NH+]N 164967296 344255806 /nfs/dbraw/zinc/25/58/06/344255806.db2.gz GQJSWYABPLCBHQ-UHFFFAOYSA-N 1 0 142.206 -0.470 10 30 ABEERO CCCNC(=[NH+]N)N(C)C 164966397 344255830 /nfs/dbraw/zinc/25/58/30/344255830.db2.gz ULLRUVWKINYZBK-UHFFFAOYSA-N 1 0 144.222 -0.223 10 30 ABEERO CCNC(=[NH+]N)N(C)C1CC1 164984224 344255941 /nfs/dbraw/zinc/25/59/41/344255941.db2.gz KYFAFGLBZUJYQA-UHFFFAOYSA-N 1 0 156.233 -0.080 10 30 ABEERO CCNC(=[NH+]N)N(C)CC 164980628 344256055 /nfs/dbraw/zinc/25/60/55/344256055.db2.gz UAHBYFPXZIXPKI-UHFFFAOYSA-N 1 0 144.222 -0.223 10 30 ABEERO CCNC(=[NH+]N)N1CCSCC1 164972599 344256095 /nfs/dbraw/zinc/25/60/95/344256095.db2.gz ADVNTAQCXVCCAC-UHFFFAOYSA-N 1 0 188.300 -0.126 10 30 ABEERO CCN(C)C(NC1CC1)=[NH+]N 164981648 344256352 /nfs/dbraw/zinc/25/63/52/344256352.db2.gz FNACWPWAQGLRGV-UHFFFAOYSA-N 1 0 156.233 -0.080 10 30 ABEERO C[C@H]1COCCN1C(NC1CC1)=[NH+]N 165057941 344257490 /nfs/dbraw/zinc/25/74/90/344257490.db2.gz SYGOIKYIBNEVFM-ZETCQYMHSA-N 1 0 198.270 -0.311 10 30 ABEERO CCNC(=[NH+]N)N1CCOC[C@@H]1C 165056346 344257708 /nfs/dbraw/zinc/25/77/08/344257708.db2.gz BLGFWRAEICSURY-ZETCQYMHSA-N 1 0 186.259 -0.454 10 30 ABEERO CCNC(NC1CCOCC1)=[NH+]N 165082907 344258135 /nfs/dbraw/zinc/25/81/35/344258135.db2.gz XGDOWZQFZAPEPT-UHFFFAOYSA-N 1 0 186.259 -0.406 10 30 ABEERO CCNC(NCc1cc(C)on1)=[NH+]N 165149543 344259082 /nfs/dbraw/zinc/25/90/82/344259082.db2.gz QRRZDRBWYDYILW-UHFFFAOYSA-N 1 0 197.242 -0.088 10 30 ABEERO CCCONC(N)=[NH+]N 165177186 344259601 /nfs/dbraw/zinc/25/96/01/344259601.db2.gz PFNOQFOZSBJOMC-UHFFFAOYSA-N 1 0 132.167 -0.894 10 30 ABEERO C[C@H](NC(N)=[NH2+])[C@@H](C)O 165283064 344261332 /nfs/dbraw/zinc/26/13/32/344261332.db2.gz CGNFZBOHYFADLE-IUYQGCFVSA-N 1 0 131.179 -0.971 10 30 ABEERO C#CCN(C)CC1C[NH2+]C1 165266453 344261129 /nfs/dbraw/zinc/26/11/29/344261129.db2.gz IJFGFCOYOSJBKZ-UHFFFAOYSA-N 1 0 138.214 -0.229 10 30 ABEERO C[C@@H](O)[C@@H](C)NC(N)=[NH2+] 165283185 344261379 /nfs/dbraw/zinc/26/13/79/344261379.db2.gz CGNFZBOHYFADLE-QWWZWVQMSA-N 1 0 131.179 -0.971 10 30 ABEERO C[C@H](O)[C@@H](C)NC(N)=[NH2+] 165283424 344261400 /nfs/dbraw/zinc/26/14/00/344261400.db2.gz CGNFZBOHYFADLE-DMTCNVIQSA-N 1 0 131.179 -0.971 10 30 ABEERO C[C@H](O)[C@H](C)NC(N)=[NH2+] 165283312 344261428 /nfs/dbraw/zinc/26/14/28/344261428.db2.gz CGNFZBOHYFADLE-IMJSIDKUSA-N 1 0 131.179 -0.971 10 30 ABEERO N[NH+]=C(NCc1cn[nH]c1)NC1CC1 165290626 344261452 /nfs/dbraw/zinc/26/14/52/344261452.db2.gz BLAPFKIDYHKNSC-UHFFFAOYSA-N 1 0 194.242 -0.519 10 30 ABEERO CCNC(=[NH+]N)N1CCCOCC1 165329522 344262295 /nfs/dbraw/zinc/26/22/95/344262295.db2.gz BBVDKGAGFMBTTC-UHFFFAOYSA-N 1 0 186.259 -0.452 10 30 ABEERO C[C@@H]([NH3+])[C@@H](C)C(=O)NCC#N 165361052 344262686 /nfs/dbraw/zinc/26/26/86/344262686.db2.gz VCUOFZCCQKZLFK-PHDIDXHHSA-N 1 0 155.201 -0.391 10 30 ABEERO C[C@H]([NH3+])[C@H](C)C(=O)NCC#N 165361175 344262690 /nfs/dbraw/zinc/26/26/90/344262690.db2.gz VCUOFZCCQKZLFK-WDSKDSINSA-N 1 0 155.201 -0.391 10 30 ABEERO C[C@H]([NH3+])[C@@H](C)C(=O)NCC#N 165361300 344262693 /nfs/dbraw/zinc/26/26/93/344262693.db2.gz VCUOFZCCQKZLFK-RITPCOANSA-N 1 0 155.201 -0.391 10 30 ABEERO CCNC(N[C@H]1CCCOC1)=[NH+]N 165373898 344262957 /nfs/dbraw/zinc/26/29/57/344262957.db2.gz SKCRCYBRRBVVLT-ZETCQYMHSA-N 1 0 186.259 -0.406 10 30 ABEERO CCNC(N[C@@H]1CCCOC1)=[NH+]N 165373772 344263088 /nfs/dbraw/zinc/26/30/88/344263088.db2.gz SKCRCYBRRBVVLT-SSDOTTSWSA-N 1 0 186.259 -0.406 10 30 ABEERO C[C@H]([NH3+])[C@@H](C)C(=O)NO 165471090 344264448 /nfs/dbraw/zinc/26/44/48/344264448.db2.gz HHWAHYMOMBTUSU-DMTCNVIQSA-N 1 0 132.163 -0.525 10 30 ABEERO C[C@H]([NH3+])[C@H](C)C(=O)NO 165471008 344264513 /nfs/dbraw/zinc/26/45/13/344264513.db2.gz HHWAHYMOMBTUSU-IMJSIDKUSA-N 1 0 132.163 -0.525 10 30 ABEERO C[C@H](C(=O)NO)[C@@H](C)[NH3+] 165470775 344264557 /nfs/dbraw/zinc/26/45/57/344264557.db2.gz HHWAHYMOMBTUSU-IUYQGCFVSA-N 1 0 132.163 -0.525 10 30 ABEERO C[C@@H]([NH3+])[C@@H](C)C(=O)NO 165470907 344264612 /nfs/dbraw/zinc/26/46/12/344264612.db2.gz HHWAHYMOMBTUSU-QWWZWVQMSA-N 1 0 132.163 -0.525 10 30 ABEERO C#C[C@@H](C)NC(N)=[NH2+] 165484834 344265175 /nfs/dbraw/zinc/26/51/75/344265175.db2.gz VPLCGZRPGVDORN-SCSAIBSYSA-N 1 0 111.148 -0.509 10 30 ABEERO C#C[C@H](C)NC(N)=[NH2+] 165484722 344264969 /nfs/dbraw/zinc/26/49/69/344264969.db2.gz VPLCGZRPGVDORN-BYPYZUCNSA-N 1 0 111.148 -0.509 10 30 ABEERO C#C[C@H](C)NC1=[NH+]CCN1 165485505 344264984 /nfs/dbraw/zinc/26/49/84/344264984.db2.gz MOMVOJQYDFZCES-LURJTMIESA-N 1 0 137.186 -0.443 10 30 ABEERO C#C[C@H](C)NC(=[NH2+])NC 165484965 344265012 /nfs/dbraw/zinc/26/50/12/344265012.db2.gz MKMMTVJXIKGAEA-YFKPBYRVSA-N 1 0 125.175 -0.248 10 30 ABEERO C#C[C@@H](C)NC(=[NH2+])NC 165485093 344265071 /nfs/dbraw/zinc/26/50/71/344265071.db2.gz MKMMTVJXIKGAEA-RXMQYKEDSA-N 1 0 125.175 -0.248 10 30 ABEERO C#C[C@@H](C)NC1=[NH+]CCN1 165485626 344265096 /nfs/dbraw/zinc/26/50/96/344265096.db2.gz MOMVOJQYDFZCES-ZCFIWIBFSA-N 1 0 137.186 -0.443 10 30 ABEERO N[NH+]=C(NCc1c[nH]cn1)NC1CC1 165488759 344265185 /nfs/dbraw/zinc/26/51/85/344265185.db2.gz SHEOXEPQQAWLLD-UHFFFAOYSA-N 1 0 194.242 -0.519 10 30 ABEERO CCNC(Nc1ccn(C)n1)=[NH+]N 165522104 344265693 /nfs/dbraw/zinc/26/56/93/344265693.db2.gz SQFVVFIDLAZGFV-UHFFFAOYSA-N 1 0 182.231 -0.329 10 30 ABEERO N[NH+]=C(NC1CC1)N[C@H]1CCOC1 165539186 344265989 /nfs/dbraw/zinc/26/59/89/344265989.db2.gz 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RVSGBWBXNQGLQX-MRVPVSSYSA-N 1 0 156.229 -0.562 10 30 ABEERO C#CCOC1(C)C[NH2+]C1 214812189 344383197 /nfs/dbraw/zinc/38/31/97/344383197.db2.gz FSSZCVGRXKFITG-UHFFFAOYSA-N 1 0 125.171 -0.002 10 30 ABEERO CN1CCN(NC(=O)CS)CC1 215169746 344386746 /nfs/dbraw/zinc/38/67/46/344386746.db2.gz XMKMZGMRRYYDKR-UHFFFAOYSA-N 1 0 189.284 -0.805 10 30 ABEERO NC(=[NH2+])NC(=[NH2+])NCC(F)(F)F 215552894 344390153 /nfs/dbraw/zinc/39/01/53/344390153.db2.gz FYMNHNLJODTWDZ-UHFFFAOYSA-N 1 0 183.137 -0.863 10 30 ABEERO C[C@@H](S)C(=O)NCC[NH3+] 216486428 344397361 /nfs/dbraw/zinc/39/73/61/344397361.db2.gz DCSSJGLQNKIURO-SCSAIBSYSA-N 1 0 148.231 -0.620 10 30 ABEERO C[C@H](S)C(=O)NCC[NH3+] 216486380 344397583 /nfs/dbraw/zinc/39/75/83/344397583.db2.gz DCSSJGLQNKIURO-BYPYZUCNSA-N 1 0 148.231 -0.620 10 30 ABEERO C#CC[C@@H](O)[C@@H](C)[NH3+] 216576731 344398419 /nfs/dbraw/zinc/39/84/19/344398419.db2.gz SOVYEWJPNDKZEF-PHDIDXHHSA-N 1 0 113.160 -0.282 10 30 ABEERO C#CC[C@H](O)[C@H](C)[NH3+] 216576771 344398451 /nfs/dbraw/zinc/39/84/51/344398451.db2.gz SOVYEWJPNDKZEF-WDSKDSINSA-N 1 0 113.160 -0.282 10 30 ABEERO C[C@H]1CN(C[C@@H](N)C#N)CC[N@@H+]1C 216606784 344398510 /nfs/dbraw/zinc/39/85/10/344398510.db2.gz IWBAQUCFWZKNSB-IUCAKERBSA-N 1 0 182.271 -0.527 10 30 ABEERO C[C@@H]1CN(C[C@@H](N)C#N)CC[N@@H+]1C 216606742 344398562 /nfs/dbraw/zinc/39/85/62/344398562.db2.gz IWBAQUCFWZKNSB-BDAKNGLRSA-N 1 0 182.271 -0.527 10 30 ABEERO CC[N@@H+]1CCN(C[C@@H](N)C#N)C[C@@H]1C 216609812 344398686 /nfs/dbraw/zinc/39/86/86/344398686.db2.gz RYJIHQBBAGZBDZ-UWVGGRQHSA-N 1 0 196.298 -0.137 10 30 ABEERO C#CC[C@H](O)[C@@H](C)[NH3+] 216576813 344398774 /nfs/dbraw/zinc/39/87/74/344398774.db2.gz SOVYEWJPNDKZEF-RITPCOANSA-N 1 0 113.160 -0.282 10 30 ABEERO CC[C@H]1CN(C[C@@H](N)C#N)CC[N@@H+]1C 216613034 344398808 /nfs/dbraw/zinc/39/88/08/344398808.db2.gz XIZYJSURAOUCFV-UWVGGRQHSA-N 1 0 196.298 -0.137 10 30 ABEERO CC[C@@H]1CN(C[C@@H](N)C#N)CC[N@@H+]1C 216612988 344398819 /nfs/dbraw/zinc/39/88/19/344398819.db2.gz XIZYJSURAOUCFV-VHSXEESVSA-N 1 0 196.298 -0.137 10 30 ABEERO CO[C@@H]1CCN(CC=O)C1 217773760 344406092 /nfs/dbraw/zinc/40/60/92/344406092.db2.gz VEKTYSSZYXSUKR-SSDOTTSWSA-N 1 0 143.186 -0.094 10 30 ABEERO CO[C@H]1CCN(CC=O)C1 217773842 344406303 /nfs/dbraw/zinc/40/63/03/344406303.db2.gz VEKTYSSZYXSUKR-ZETCQYMHSA-N 1 0 143.186 -0.094 10 30 ABEERO C#CCNC(=O)/C=C/C[NH3+] 217847951 344406563 /nfs/dbraw/zinc/40/65/63/344406563.db2.gz UZYNZVIBGKFHKZ-ONEGZZNKSA-N 1 0 138.170 -0.749 10 30 ABEERO C[C@@H]([NH3+])CN1CC(C#N)C1 217869811 344407137 /nfs/dbraw/zinc/40/71/37/344407137.db2.gz VCWVDBGWDMMKOE-ZCFIWIBFSA-N 1 0 139.202 -0.211 10 30 in-vitro ABEERO C#CC[C@H]([NH3+])[C@@H]1CN(C)CCO1 217898315 344408010 /nfs/dbraw/zinc/40/80/10/344408010.db2.gz JSAZZUHCSOBEIK-IUCAKERBSA-N 1 0 168.240 -0.332 10 30 ABEERO CN(CC#N)C(=O)C[NH+](C)C 218035210 344409146 /nfs/dbraw/zinc/40/91/46/344409146.db2.gz CWZBULJOLGGWBP-UHFFFAOYSA-N 1 0 155.201 -0.470 10 30 ABEERO CC[C@@H](C#N)NC(=O)C[NH+](C)C 218037083 344409181 /nfs/dbraw/zinc/40/91/81/344409181.db2.gz CHWDGKOFTHFTDT-ZETCQYMHSA-N 1 0 169.228 -0.034 10 30 ABEERO C[C@H](C#N)NC(=O)C[NH+](C)C 218033872 344409277 /nfs/dbraw/zinc/40/92/77/344409277.db2.gz QIQCGURNVWNDCM-ZCFIWIBFSA-N 1 0 155.201 -0.424 10 30 ABEERO C[NH+](C)CC(=O)NCC#N 218035559 344409381 /nfs/dbraw/zinc/40/93/81/344409381.db2.gz DNFLTYFSLBRHDN-UHFFFAOYSA-N 1 0 141.174 -0.812 10 30 ABEERO CC[C@H](C#N)NC(=O)C[NH+](C)C 218037165 344409400 /nfs/dbraw/zinc/40/94/00/344409400.db2.gz CHWDGKOFTHFTDT-SSDOTTSWSA-N 1 0 169.228 -0.034 10 30 ABEERO C[N@@H+]1CC[C@](O)([C@@]2(C#N)CCOC2)C1 218267636 344411050 /nfs/dbraw/zinc/41/10/50/344411050.db2.gz BUJAPFCVISKCII-NXEZZACHSA-N 1 0 196.250 -0.017 10 30 ABEERO C[N@@H+]1CC[C@@](O)([C@@]2(C#N)CCOC2)C1 218267576 344411071 /nfs/dbraw/zinc/41/10/71/344411071.db2.gz BUJAPFCVISKCII-ZJUUUORDSA-N 1 0 196.250 -0.017 10 30 ABEERO C[N@@H+]1CCCN(CC[C@@H](N)C#N)CC1 218513938 344413301 /nfs/dbraw/zinc/41/33/01/344413301.db2.gz JSAGTUIXCPBIMN-SNVBAGLBSA-N 1 0 196.298 -0.135 10 30 ABEERO N#C[C@@]1(C2(O)C[NH2+]C2)CCCOC1 218628961 344414361 /nfs/dbraw/zinc/41/43/61/344414361.db2.gz GWFYJNKXFUNFPM-QMMMGPOBSA-N 1 0 182.223 -0.359 10 30 ABEERO C=CCN1CC[NH2+]C[C@H](O)C1 218629562 344414533 /nfs/dbraw/zinc/41/45/33/344414533.db2.gz RVSGBWBXNQGLQX-QMMMGPOBSA-N 1 0 156.229 -0.562 10 30 ABEERO N#C[C@]1(C2(O)C[NH2+]C2)CCCOC1 218629026 344414544 /nfs/dbraw/zinc/41/45/44/344414544.db2.gz GWFYJNKXFUNFPM-MRVPVSSYSA-N 1 0 182.223 -0.359 10 30 ABEERO N#CC1CCN(C(=O)C[NH3+])CC1 218670975 344414960 /nfs/dbraw/zinc/41/49/60/344414960.db2.gz JFHARRHPTVTWNV-UHFFFAOYSA-N 1 0 167.212 -0.293 10 30 ABEERO C[C@H]1COCCN1C[C@@H](N)C#N 219206072 344421004 /nfs/dbraw/zinc/42/10/04/344421004.db2.gz SBKZKVBUWFSHQH-YUMQZZPRSA-N 1 0 169.228 -0.442 10 30 ABEERO C[N@@H+]1CCCN(C[C@@H](N)C#N)CC1 219194026 344421102 /nfs/dbraw/zinc/42/11/02/344421102.db2.gz AQZMBGCHSDKPRR-VIFPVBQESA-N 1 0 182.271 -0.525 10 30 ABEERO C[C@@H]1COCCN1C[C@@H](N)C#N 219205990 344421175 /nfs/dbraw/zinc/42/11/75/344421175.db2.gz SBKZKVBUWFSHQH-SFYZADRCSA-N 1 0 169.228 -0.442 10 30 ABEERO CNC(=O)C#CC[NH+](C)C 219390024 344423540 /nfs/dbraw/zinc/42/35/40/344423540.db2.gz PKWAWWDMNPFFKH-UHFFFAOYSA-N 1 0 140.186 -0.703 10 30 ABEERO C#CC[N@H+]1CC[C@@H](C(N)=O)C1 219461329 344424011 /nfs/dbraw/zinc/42/40/11/344424011.db2.gz SHUOIXDIFSZMME-SSDOTTSWSA-N 1 0 152.197 -0.573 10 30 ABEERO C#CC[N@H+]1CC[C@H](C(N)=O)C1 219461256 344424229 /nfs/dbraw/zinc/42/42/29/344424229.db2.gz SHUOIXDIFSZMME-ZETCQYMHSA-N 1 0 152.197 -0.573 10 30 ABEERO O=C(NO)C1=CC[NH2+]CC1 219615505 344426266 /nfs/dbraw/zinc/42/62/66/344426266.db2.gz LRVGRDZVLRBKAX-UHFFFAOYSA-N 1 0 142.158 -0.589 10 30 ABEERO C[NH+](C)[C@H]1CCN(C[C@@H](N)C#N)C1 220163458 344430972 /nfs/dbraw/zinc/43/09/72/344430972.db2.gz DKFKHWVTDUPGAB-IUCAKERBSA-N 1 0 182.271 -0.527 10 30 ABEERO C[NH+](C)[C@@H]1CCN(C[C@@H](N)C#N)C1 220163393 344431003 /nfs/dbraw/zinc/43/10/03/344431003.db2.gz DKFKHWVTDUPGAB-DTWKUNHWSA-N 1 0 182.271 -0.527 10 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/nfs/dbraw/zinc/43/58/92/344435892.db2.gz MUXOBILJHJWPNJ-QMMMGPOBSA-N 1 0 166.224 -0.170 10 30 ABEERO N#CCCNC(N)=[NH2+] 220949763 344436806 /nfs/dbraw/zinc/43/68/06/344436806.db2.gz AEMBKSXWMZVMTN-UHFFFAOYSA-N 1 0 112.136 -0.827 10 30 ABEERO N#Cc1cnn(C2C[NH2+]C2)c1 221150412 344438728 /nfs/dbraw/zinc/43/87/28/344438728.db2.gz JVXROVLJYQAYBM-UHFFFAOYSA-N 1 0 148.169 -0.101 10 30 ABEERO N#CCC(=O)N1CCC[C@@H]([NH3+])C1 221269249 344441136 /nfs/dbraw/zinc/44/11/36/344441136.db2.gz QQPQSBYEMHABIV-SSDOTTSWSA-N 1 0 167.212 -0.150 10 30 ABEERO N#CCC(=O)N1CCC[C@H]([NH3+])C1 221269195 344441281 /nfs/dbraw/zinc/44/12/81/344441281.db2.gz QQPQSBYEMHABIV-ZETCQYMHSA-N 1 0 167.212 -0.150 10 30 ABEERO C#CC(=O)N1CCC[C@@H]2C[NH2+]C[C@@H]21 221505264 344444025 /nfs/dbraw/zinc/44/40/25/344444025.db2.gz ODXULJKHWXJVFT-BDAKNGLRSA-N 1 0 178.235 -0.170 10 30 ABEERO C#CC(=O)N1CCC[C@H]2C[NH2+]C[C@H]21 221505412 344444039 /nfs/dbraw/zinc/44/40/39/344444039.db2.gz ODXULJKHWXJVFT-DTWKUNHWSA-N 1 0 178.235 -0.170 10 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C#CC[C@H](O)[C@@H]1CN(C)CC[N@@H+]1C 226061531 344491863 /nfs/dbraw/zinc/49/18/63/344491863.db2.gz JTTLGPLYSNGILJ-UWVGGRQHSA-N 1 0 182.267 -0.384 10 30 ABEERO C#C[C@H]([NH3+])[C@H]1CN(C)CCN1C 226069599 344491950 /nfs/dbraw/zinc/49/19/50/344491950.db2.gz FLTJPPGJLOFFCJ-DTWKUNHWSA-N 1 0 167.256 -0.807 10 30 ABEERO C=C[C@H]([NH3+])[C@H]1CN(C)CCN1C 226066387 344492009 /nfs/dbraw/zinc/49/20/09/344492009.db2.gz FTDDFSOLDQGRCZ-DTWKUNHWSA-N 1 0 169.272 -0.255 10 30 ABEERO C#CC[C@H]([NH3+])[C@H]1CN(C)CCN1C 226071122 344492080 /nfs/dbraw/zinc/49/20/80/344492080.db2.gz QMUGYFHKTOMNOL-VHSXEESVSA-N 1 0 181.283 -0.417 10 30 ABEERO C#CC[C@@H](O)[C@H]1CN(C)CC[N@@H+]1C 226061543 344492130 /nfs/dbraw/zinc/49/21/30/344492130.db2.gz JTTLGPLYSNGILJ-NXEZZACHSA-N 1 0 182.267 -0.384 10 30 ABEERO C#C[C@H]([NH3+])[C@@H]1CN(CC)CCO1 226096496 344492292 /nfs/dbraw/zinc/49/22/92/344492292.db2.gz MXVYDJLJDIWPCM-IUCAKERBSA-N 1 0 168.240 -0.332 10 30 ABEERO C#C[C@H]([NH3+])[C@H]1CN(CC)CCO1 226096512 344492714 /nfs/dbraw/zinc/49/27/14/344492714.db2.gz MXVYDJLJDIWPCM-DTWKUNHWSA-N 1 0 168.240 -0.332 10 30 ABEERO N#C[C@H]1CN([C@@H]2CCC[NH2+]C2)CCO1 226180717 344493757 /nfs/dbraw/zinc/49/37/57/344493757.db2.gz PQSWVGRAZMVEJA-ZJUUUORDSA-N 1 0 195.266 -0.037 10 30 ABEERO N#C[C@H]1CN([C@@H]2CC[NH2+]C2)CCO1 226180701 344493862 /nfs/dbraw/zinc/49/38/62/344493862.db2.gz WIOIJLGHZNBSPA-BDAKNGLRSA-N 1 0 181.239 -0.427 10 30 ABEERO CC(=[NH2+])NC[C@@H](C)O 226181851 344493864 /nfs/dbraw/zinc/49/38/64/344493864.db2.gz UIVMXGNKROWFCD-SCSAIBSYSA-N 1 0 116.164 -0.256 10 30 ABEERO Cc1c(CNC(N)=[NH+]N)cnn1C 226293558 344497939 /nfs/dbraw/zinc/49/79/39/344497939.db2.gz GHHTXHKUVFUSDF-UHFFFAOYSA-N 1 0 182.231 -0.993 10 30 ABEERO Cc1nc(CCNC(N)=[NH+]N)cs1 226294051 344498168 /nfs/dbraw/zinc/49/81/68/344498168.db2.gz CXNDOOTXRRVTHB-UHFFFAOYSA-N 1 0 199.283 -0.228 10 30 ABEERO CO[C@H]1CCN(CC#N)[C@@H](C[NH3+])C1 226418995 344502768 /nfs/dbraw/zinc/50/27/68/344502768.db2.gz ZUELDONIAOBAGQ-BDAKNGLRSA-N 1 0 183.255 -0.052 10 30 ABEERO CO[C@@H]1CCN(CC#N)[C@@H](C[NH3+])C1 226418985 344502894 /nfs/dbraw/zinc/50/28/94/344502894.db2.gz ZUELDONIAOBAGQ-RKDXNWHRSA-N 1 0 183.255 -0.052 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)N[C@@H]1CCO[C@@H]1C 226453299 344503525 /nfs/dbraw/zinc/50/35/25/344503525.db2.gz WMGBOOUCNRANBI-HRDYMLBCSA-N 1 0 196.250 -0.369 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)N[C@H]1CCO[C@@H]1C 226453304 344503592 /nfs/dbraw/zinc/50/35/92/344503592.db2.gz WMGBOOUCNRANBI-VGMNWLOBSA-N 1 0 196.250 -0.369 10 30 ABEERO C#CC(=O)N[C@@H]1CCC[NH2+]CC1 226453687 344503601 /nfs/dbraw/zinc/50/36/01/344503601.db2.gz LEHYKGQYZBWTQB-MRVPVSSYSA-N 1 0 166.224 -0.122 10 30 ABEERO C#CC(=O)N[C@H]1CCC[NH2+]CC1 226453693 344503826 /nfs/dbraw/zinc/50/38/26/344503826.db2.gz LEHYKGQYZBWTQB-QMMMGPOBSA-N 1 0 166.224 -0.122 10 30 ABEERO CC#CCC(=O)[C@@H]1COC[C@H]1[NH3+] 226607820 344508012 /nfs/dbraw/zinc/50/80/12/344508012.db2.gz QXWSSIUPKGIHRY-HTQZYQBOSA-N 1 0 167.208 -0.057 10 30 ABEERO CC#CCC(=O)[C@H]1COC[C@H]1[NH3+] 226607824 344508020 /nfs/dbraw/zinc/50/80/20/344508020.db2.gz QXWSSIUPKGIHRY-JGVFFNPUSA-N 1 0 167.208 -0.057 10 30 ABEERO CC#CCC(=O)[C@H]1COC[C@@H]1[NH3+] 226607816 344508137 /nfs/dbraw/zinc/50/81/37/344508137.db2.gz QXWSSIUPKGIHRY-YUMQZZPRSA-N 1 0 167.208 -0.057 10 30 ABEERO CC#CCC(=O)[C@@H]1COC[C@@H]1[NH3+] 226607811 344508210 /nfs/dbraw/zinc/50/82/10/344508210.db2.gz QXWSSIUPKGIHRY-SFYZADRCSA-N 1 0 167.208 -0.057 10 30 ABEERO C#CCN1CCN(C)C[C@@H]1C[NH3+] 226620761 344508480 /nfs/dbraw/zinc/50/84/80/344508480.db2.gz YKXMBMANSZIRNA-VIFPVBQESA-N 1 0 167.256 -0.806 10 30 ABEERO CN1CCN(CC#N)[C@@H](C[NH3+])C1 226618331 344508502 /nfs/dbraw/zinc/50/85/02/344508502.db2.gz CBDQBPDSXAFRKD-QMMMGPOBSA-N 1 0 168.244 -0.915 10 30 ABEERO C#CCCN1CCN(C)C[C@@H]1C[NH3+] 226627388 344509023 /nfs/dbraw/zinc/50/90/23/344509023.db2.gz GTGRYSCYDDFPCP-JTQLQIEISA-N 1 0 181.283 -0.416 10 30 ABEERO C#CC[NH2+]CC(C)=O 226651494 344509781 /nfs/dbraw/zinc/50/97/81/344509781.db2.gz SGHVHFGDEZQWBE-UHFFFAOYSA-N 1 0 111.144 -0.202 10 30 ABEERO CN(C[C@@H](N)C#N)[C@@H]1CCC[N@H+](C)C1 226732633 344511337 /nfs/dbraw/zinc/51/13/37/344511337.db2.gz OPUMHIFIOIRDNI-VHSXEESVSA-N 1 0 196.298 -0.137 10 30 ABEERO C#CCC(=O)[C@H]([NH3+])CC#C 226825930 344514837 /nfs/dbraw/zinc/51/48/37/344514837.db2.gz QYWGCJAXIXFFJO-SSDOTTSWSA-N 1 0 135.166 -0.071 10 30 ABEERO C#CCC(=O)[C@@H]([NH3+])CC#C 226825925 344514908 /nfs/dbraw/zinc/51/49/08/344514908.db2.gz QYWGCJAXIXFFJO-ZETCQYMHSA-N 1 0 135.166 -0.071 10 30 ABEERO C#CCNC(=O)[C@@H]1[NH2+]CC[C@@H]1C 226896888 344516851 /nfs/dbraw/zinc/51/68/51/344516851.db2.gz KEJXMSZFRRRYSX-JGVFFNPUSA-N 1 0 166.224 -0.266 10 30 ABEERO C#CCNC(=O)[C@H]1[NH2+]CC[C@@H]1C 226896895 344516915 /nfs/dbraw/zinc/51/69/15/344516915.db2.gz KEJXMSZFRRRYSX-YUMQZZPRSA-N 1 0 166.224 -0.266 10 30 ABEERO C#CCNC(=O)[C@@H]1[NH2+]CC[C@H]1C 226896900 344516924 /nfs/dbraw/zinc/51/69/24/344516924.db2.gz KEJXMSZFRRRYSX-HTQZYQBOSA-N 1 0 166.224 -0.266 10 30 ABEERO C#CCNC(=O)[C@H]1[NH2+]CC[C@H]1C 226896903 344516942 /nfs/dbraw/zinc/51/69/42/344516942.db2.gz KEJXMSZFRRRYSX-SFYZADRCSA-N 1 0 166.224 -0.266 10 30 ABEERO C[C@@H]1CC[NH2+][C@@H]1C(=O)NO 226956143 344517775 /nfs/dbraw/zinc/51/77/75/344517775.db2.gz LUCXJSNTJGICHB-UHNVWZDZSA-N 1 0 144.174 -0.510 10 30 ABEERO C[C@@H]1CC[NH2+][C@H]1C(=O)NO 226956155 344517783 /nfs/dbraw/zinc/51/77/83/344517783.db2.gz LUCXJSNTJGICHB-RFZPGFLSSA-N 1 0 144.174 -0.510 10 30 ABEERO C[C@@H]1CC[NH2+][C@@H]1C(=O)NCC#N 226945443 344517790 /nfs/dbraw/zinc/51/77/90/344517790.db2.gz HAELQJOTPDSOSM-RQJHMYQMSA-N 1 0 167.212 -0.376 10 30 ABEERO C[C@H]1CC[NH2+][C@@H]1C(=O)NCC#N 226945447 344517889 /nfs/dbraw/zinc/51/78/89/344517889.db2.gz HAELQJOTPDSOSM-BQBZGAKWSA-N 1 0 167.212 -0.376 10 30 ABEERO C[C@H]1CC[NH2+][C@@H]1C(=O)NO 226956150 344517917 /nfs/dbraw/zinc/51/79/17/344517917.db2.gz LUCXJSNTJGICHB-WHFBIAKZSA-N 1 0 144.174 -0.510 10 30 ABEERO C[C@H]1CC[NH2+][C@H]1C(=O)NO 226956160 344517968 /nfs/dbraw/zinc/51/79/68/344517968.db2.gz LUCXJSNTJGICHB-CRCLSJGQSA-N 1 0 144.174 -0.510 10 30 ABEERO C[C@H]1CC[NH2+][C@H]1C(=O)NCC#N 226945460 344518026 /nfs/dbraw/zinc/51/80/26/344518026.db2.gz HAELQJOTPDSOSM-NKWVEPMBSA-N 1 0 167.212 -0.376 10 30 ABEERO C[C@@H]1CC[NH2+][C@H]1C(=O)NCC#N 226945453 344518054 /nfs/dbraw/zinc/51/80/54/344518054.db2.gz HAELQJOTPDSOSM-RNFRBKRXSA-N 1 0 167.212 -0.376 10 30 ABEERO C[C@H](/C(N)=N\O)[N@@H+]1CC[C@@H](O)C1 227053927 344520178 /nfs/dbraw/zinc/52/01/78/344520178.db2.gz OMPAGPMBRPBUBW-PHDIDXHHSA-N 1 0 173.216 -0.812 10 30 ABEERO C[C@@H](/C(N)=N\O)[N@@H+]1CC[C@@H](O)C1 227053931 344520262 /nfs/dbraw/zinc/52/02/62/344520262.db2.gz OMPAGPMBRPBUBW-NTSWFWBYSA-N 1 0 173.216 -0.812 10 30 ABEERO C[C@@H]1CC[N@H+](CC=O)[C@@H]1CO 227059077 344520923 /nfs/dbraw/zinc/52/09/23/344520923.db2.gz OWOLEIJGJAFURW-HTQZYQBOSA-N 1 0 157.213 -0.112 10 30 ABEERO C[C@H]1CC[N@H+](CC=O)[C@@H]1CO 227059084 344521125 /nfs/dbraw/zinc/52/11/25/344521125.db2.gz OWOLEIJGJAFURW-JGVFFNPUSA-N 1 0 157.213 -0.112 10 30 ABEERO C#CC[NH2+]C[C@]1(O)CCOC1 227120461 344523335 /nfs/dbraw/zinc/52/33/35/344523335.db2.gz GFMVNWBHDIHJMF-MRVPVSSYSA-N 1 0 155.197 -0.639 10 30 ABEERO C#CC[NH2+]C[C@@]1(O)CCOC1 227120458 344523470 /nfs/dbraw/zinc/52/34/70/344523470.db2.gz GFMVNWBHDIHJMF-QMMMGPOBSA-N 1 0 155.197 -0.639 10 30 ABEERO N#Cc1c(N)n[nH]c1NC1C[NH2+]C1 227318429 344528282 /nfs/dbraw/zinc/52/82/82/344528282.db2.gz XWTGJXWBIIWHAZ-UHFFFAOYSA-N 1 0 178.199 -0.753 10 30 ABEERO Cc1nn(C)cc1NC(N)=[NH+]N 227494942 344532133 /nfs/dbraw/zinc/53/21/33/344532133.db2.gz VINOOUSHIXGIJQ-UHFFFAOYSA-N 1 0 168.204 -0.671 10 30 ABEERO CNC(Nc1cn(C)nc1C)=[NH+]N 227522338 344533596 /nfs/dbraw/zinc/53/35/96/344533596.db2.gz CBWMBOYLCQVRJQ-UHFFFAOYSA-N 1 0 182.231 -0.410 10 30 ABEERO C#CC(C)(C)N1C[C@H]([NH3+])C1=O 227625366 344539671 /nfs/dbraw/zinc/53/96/71/344539671.db2.gz DVPQSVGGQNZUMD-LURJTMIESA-N 1 0 152.197 -0.432 10 30 ABEERO C#CCCN1C[C@H]([NH3+])C1=O 227625575 344539774 /nfs/dbraw/zinc/53/97/74/344539774.db2.gz FMGYCLKZCVKDLB-LURJTMIESA-N 1 0 138.170 -0.821 10 30 ABEERO C#CCCN1C[C@@H]([NH3+])C1=O 227625570 344539785 /nfs/dbraw/zinc/53/97/85/344539785.db2.gz FMGYCLKZCVKDLB-ZCFIWIBFSA-N 1 0 138.170 -0.821 10 30 ABEERO NC(=O)Nc1cc(C#CC[NH3+])ccn1 227662114 344543269 /nfs/dbraw/zinc/54/32/69/344543269.db2.gz ZXHZKVUBJUNYSM-UHFFFAOYSA-N 1 0 190.206 -0.118 10 30 ABEERO C#CC(=O)[C@H]1C[N@@H+](C)CCCN1C 227679247 344544250 /nfs/dbraw/zinc/54/42/50/344544250.db2.gz LNZQBINTAIMTLP-SECBINFHSA-N 1 0 180.251 -0.175 10 30 ABEERO C#C[C@H](N)[C@@H]1C[N@@H+](C)CCCN1C 227684557 344544348 /nfs/dbraw/zinc/54/43/48/344544348.db2.gz CNKHYRADQNZXFB-UWVGGRQHSA-N 1 0 181.283 -0.417 10 30 ABEERO C#C[C@H](N)[C@H]1C[N@@H+](C)CCCN1C 227684565 344544396 /nfs/dbraw/zinc/54/43/96/344544396.db2.gz CNKHYRADQNZXFB-VHSXEESVSA-N 1 0 181.283 -0.417 10 30 ABEERO C#C[C@@H](N)[C@H]1C[N@@H+](C)CCCN1C 227684561 344544432 /nfs/dbraw/zinc/54/44/32/344544432.db2.gz CNKHYRADQNZXFB-NXEZZACHSA-N 1 0 181.283 -0.417 10 30 ABEERO C[C@H]([NH3+])[C@H]1CN([C@@H](C)C#N)CCO1 227721337 344545435 /nfs/dbraw/zinc/54/54/35/344545435.db2.gz IUHOILBSQJYQSV-XHNCKOQMSA-N 1 0 183.255 -0.054 10 30 ABEERO C[C@H]([NH3+])[C@@H]1CN([C@@H](C)C#N)CCO1 227721332 344545536 /nfs/dbraw/zinc/54/55/36/344545536.db2.gz IUHOILBSQJYQSV-CIUDSAMLSA-N 1 0 183.255 -0.054 10 30 ABEERO C[C@@H]1CC[NH2+][C@@H]([C@@H](O)C=O)C1 227741416 344545819 /nfs/dbraw/zinc/54/58/19/344545819.db2.gz AFVBKPWESGTSFU-PRJMDXOYSA-N 1 0 157.213 -0.066 10 30 ABEERO C[C@@H]1CC[NH2+][C@H]([C@@H](O)C=O)C1 227741425 344545913 /nfs/dbraw/zinc/54/59/13/344545913.db2.gz AFVBKPWESGTSFU-CSMHCCOUSA-N 1 0 157.213 -0.066 10 30 ABEERO N[NH+]=C(N)NC[C@H]1CCC[C@H](O)C1 227820408 344548392 /nfs/dbraw/zinc/54/83/92/344548392.db2.gz BFJQYRYTOMTZJX-BQBZGAKWSA-N 1 0 186.259 -0.685 10 30 ABEERO N[NH+]=C(N)NC[C@H]1CCC[C@@H](O)C1 227820398 344548400 /nfs/dbraw/zinc/54/84/00/344548400.db2.gz BFJQYRYTOMTZJX-NKWVEPMBSA-N 1 0 186.259 -0.685 10 30 ABEERO N[NH+]=C(N)NC[C@@H]1CCC[C@@H](O)C1 227820393 344548446 /nfs/dbraw/zinc/54/84/46/344548446.db2.gz BFJQYRYTOMTZJX-RNFRBKRXSA-N 1 0 186.259 -0.685 10 30 ABEERO N[NH+]=C(N)NC[C@@H]1CCC[C@H](O)C1 227820403 344548536 /nfs/dbraw/zinc/54/85/36/344548536.db2.gz BFJQYRYTOMTZJX-RQJHMYQMSA-N 1 0 186.259 -0.685 10 30 ABEERO N[NH+]=C(N)NCC1CCC(O)CC1 227820517 344548590 /nfs/dbraw/zinc/54/85/90/344548590.db2.gz QZBZJOCZKRSUTH-UHFFFAOYSA-N 1 0 186.259 -0.685 10 30 ABEERO C[C@H](C#N)N1C[C@@H](O)C[C@@H]1C[NH+](C)C 227971161 344553690 /nfs/dbraw/zinc/55/36/90/344553690.db2.gz WIFWDQJETDJVJQ-BBBLOLIVSA-N 1 0 197.282 -0.105 10 30 ABEERO C#CC(=O)C[C@H]1CN(C)CCN1C 228091269 344557160 /nfs/dbraw/zinc/55/71/60/344557160.db2.gz NBDSUDPQDCGNKQ-VIFPVBQESA-N 1 0 180.251 -0.175 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)N[C@@H]1CCO[C@H]1C 228183494 344558221 /nfs/dbraw/zinc/55/82/21/344558221.db2.gz WMGBOOUCNRANBI-XHNCKOQMSA-N 1 0 196.250 -0.369 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)N[C@H]1CCO[C@H]1C 228183475 344558596 /nfs/dbraw/zinc/55/85/96/344558596.db2.gz WMGBOOUCNRANBI-CIUDSAMLSA-N 1 0 196.250 -0.369 10 30 ABEERO C#CC(=O)N[C@H]1[C@@H](OCC)C[C@H]1[NH3+] 228572697 344563609 /nfs/dbraw/zinc/56/36/09/344563609.db2.gz LPQBPTVSPLBXHU-BKPPORCPSA-N 1 0 182.223 -0.760 10 30 ABEERO C#CC(=O)N[C@@H]1[C@@H]([NH3+])C[C@@H]1OCC 228572687 344563614 /nfs/dbraw/zinc/56/36/14/344563614.db2.gz LPQBPTVSPLBXHU-ACLDMZEESA-N 1 0 182.223 -0.760 10 30 ABEERO N[NH+]=C(N)NC[C@H]1CCSC1 228579838 344564177 /nfs/dbraw/zinc/56/41/77/344564177.db2.gz IQRXYKUYJHESCO-RXMQYKEDSA-N 1 0 174.273 -0.483 10 30 ABEERO C#CC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228602161 344564243 /nfs/dbraw/zinc/56/42/43/344564243.db2.gz OLGNDAZBVCZGAG-XHNCKOQMSA-N 1 0 178.235 -0.314 10 30 ABEERO N[NH+]=C(N)NC[C@@H]1CCSC1 228579833 344564491 /nfs/dbraw/zinc/56/44/91/344564491.db2.gz IQRXYKUYJHESCO-YFKPBYRVSA-N 1 0 174.273 -0.483 10 30 ABEERO C#CC(=O)N1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 228602173 344564566 /nfs/dbraw/zinc/56/45/66/344564566.db2.gz OLGNDAZBVCZGAG-CIUDSAMLSA-N 1 0 178.235 -0.314 10 30 ABEERO CNC(NC[C@H]1CCSC1)=[NH+]N 228633027 344564677 /nfs/dbraw/zinc/56/46/77/344564677.db2.gz STVYCIUBBTUKPT-ZCFIWIBFSA-N 1 0 188.300 -0.222 10 30 ABEERO CNC(NC[C@@H]1CCSC1)=[NH+]N 228633022 344564998 /nfs/dbraw/zinc/56/49/98/344564998.db2.gz STVYCIUBBTUKPT-LURJTMIESA-N 1 0 188.300 -0.222 10 30 ABEERO C#CCCC(=O)N1CC[NH2+]CC1 228776781 344568295 /nfs/dbraw/zinc/56/82/95/344568295.db2.gz MZUWFAOLGNFSLH-UHFFFAOYSA-N 1 0 166.224 -0.168 10 30 ABEERO C#CCCC(=O)NCC[NH3+] 228777338 344568510 /nfs/dbraw/zinc/56/85/10/344568510.db2.gz POFFTCFXZMQRPW-UHFFFAOYSA-N 1 0 140.186 -0.525 10 30 ABEERO C#CCCC(=O)N[C@@H]1CC[NH2+]C1 228779458 344568559 /nfs/dbraw/zinc/56/85/59/344568559.db2.gz DDHQLXMDCQUBBJ-MRVPVSSYSA-N 1 0 166.224 -0.122 10 30 ABEERO C[C@H]1CN(C[C@@H](N)C#N)C[C@@H](C)[N@@H+]1C 228829258 344569732 /nfs/dbraw/zinc/56/97/32/344569732.db2.gz FECPUAFVFMWXEN-AEJSXWLSSA-N 1 0 196.298 -0.138 10 30 ABEERO CC1(NC(N)=[NH+]N)CCC1 228871492 344572251 /nfs/dbraw/zinc/57/22/51/344572251.db2.gz FKARDPYAJUWOSH-UHFFFAOYSA-N 1 0 142.206 -0.293 10 30 ABEERO CC1(NC(N)=[NH+]N)CC1 228871294 344572418 /nfs/dbraw/zinc/57/24/18/344572418.db2.gz GPYBWPGKQSVODL-UHFFFAOYSA-N 1 0 128.179 -0.683 10 30 ABEERO CC1([NH2+]C/C(N)=N\O)CC1 228869184 344572543 /nfs/dbraw/zinc/57/25/43/344572543.db2.gz QCMYQCKVNYKCLM-UHFFFAOYSA-N 1 0 143.190 -0.125 10 30 ABEERO C#CC[C@H](C)NC1C[NH2+]C1 228891924 344574173 /nfs/dbraw/zinc/57/41/73/344574173.db2.gz WQHHUUVWGQWUKD-ZETCQYMHSA-N 1 0 138.214 -0.040 10 30 ABEERO C#CC[C@H](C)[NH2+][C@@H]1CC(=O)N(C)C1=O 228899175 344574433 /nfs/dbraw/zinc/57/44/33/344574433.db2.gz TXGUAAHHBLXHEX-JGVFFNPUSA-N 1 0 194.234 -0.255 10 30 ABEERO C#CC[C@@H](C)[NH2+][C@@H]1CC(=O)N(C)C1=O 228899188 344574577 /nfs/dbraw/zinc/57/45/77/344574577.db2.gz TXGUAAHHBLXHEX-HTQZYQBOSA-N 1 0 194.234 -0.255 10 30 ABEERO CC1(N/C(N)=[NH+]\O)CC1 228921536 344575130 /nfs/dbraw/zinc/57/51/30/344575130.db2.gz HFAOFFMGUYGDHZ-UHFFFAOYSA-N 1 0 129.163 -0.168 10 30 ABEERO C#CC[C@@H](C)NC(=O)C[NH3+] 228958581 344577272 /nfs/dbraw/zinc/57/72/72/344577272.db2.gz 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/nfs/dbraw/zinc/78/43/53/344784353.db2.gz SBZITUIGZDGJQG-DTORHVGOSA-N 1 0 178.235 -0.313 10 30 ABEERO C#CCC(=O)N1C[C@@H]2C[NH2+]C[C@H]2C1 236406052 344784360 /nfs/dbraw/zinc/78/43/60/344784360.db2.gz SBZITUIGZDGJQG-IUCAKERBSA-N 1 0 178.235 -0.313 10 30 ABEERO C#CCC(=O)NC1C[NH2+]C1 236406104 344784385 /nfs/dbraw/zinc/78/43/85/344784385.db2.gz ODAUUVKWILZPQY-UHFFFAOYSA-N 1 0 138.170 -0.902 10 30 ABEERO C#CCC(=O)N[C@H]1CCC[NH2+]C1 236406618 344784753 /nfs/dbraw/zinc/78/47/53/344784753.db2.gz AINPZEQRKAAOSG-QMMMGPOBSA-N 1 0 166.224 -0.122 10 30 ABEERO C#CCCC(=O)NC1C[NH2+]C1 236396525 344784492 /nfs/dbraw/zinc/78/44/92/344784492.db2.gz AIEZWEVGPGSNLH-UHFFFAOYSA-N 1 0 152.197 -0.512 10 30 ABEERO C#CCC(=O)N[C@H]1CC[NH2+]C1 236406635 344784902 /nfs/dbraw/zinc/78/49/02/344784902.db2.gz CYYLWODQVGBPCQ-ZETCQYMHSA-N 1 0 152.197 -0.512 10 30 ABEERO N#CCn1cnc2c(c1=O)CC[NH2+]C2 236409554 344784905 /nfs/dbraw/zinc/78/49/05/344784905.db2.gz AEQINPRCELXNAR-UHFFFAOYSA-N 1 0 190.206 -0.587 10 30 ABEERO C#CCC(=O)N[C@@H]1CC[NH2+]C1 236406586 344784975 /nfs/dbraw/zinc/78/49/75/344784975.db2.gz CYYLWODQVGBPCQ-SSDOTTSWSA-N 1 0 152.197 -0.512 10 30 ABEERO C#CCC(=O)N[C@@H]1CCC[NH2+]C1 236406568 344784980 /nfs/dbraw/zinc/78/49/80/344784980.db2.gz AINPZEQRKAAOSG-MRVPVSSYSA-N 1 0 166.224 -0.122 10 30 ABEERO O[C@@H]1C[NH+](CCCS)C[C@H]1O 236541792 344788204 /nfs/dbraw/zinc/78/82/04/344788204.db2.gz CCOVHWJTBZOURV-RNFRBKRXSA-N 1 0 177.269 -0.656 10 30 ABEERO C#CCCC[NH+]1C[C@@H](O)[C@H](O)C1 236541446 344788433 /nfs/dbraw/zinc/78/84/33/344788433.db2.gz JXKHQAJFCWOWIA-RKDXNWHRSA-N 1 0 169.224 -0.563 10 30 ABEERO N#CCCC[NH+]1C[C@@H](O)[C@H](O)C1 236541458 344788537 /nfs/dbraw/zinc/78/85/37/344788537.db2.gz SFRDVACTNTVEAU-HTQZYQBOSA-N 1 0 170.212 -0.672 10 30 ABEERO O[C@H]1C[N@H+](CCCS)C[C@H]1O 236574196 344789703 /nfs/dbraw/zinc/78/97/03/344789703.db2.gz CCOVHWJTBZOURV-KNVOCYPGSA-N 1 0 177.269 -0.656 10 30 ABEERO O[C@H]1C[NH+](CCCS)C[C@@H]1O 236574185 344789887 /nfs/dbraw/zinc/78/98/87/344789887.db2.gz CCOVHWJTBZOURV-BQBZGAKWSA-N 1 0 177.269 -0.656 10 30 ABEERO CC1([NH3+])COS(=O)OC1 238175276 344794807 /nfs/dbraw/zinc/79/48/07/344794807.db2.gz MLIOJABHYZQLNC-UHFFFAOYSA-N 1 0 151.187 -0.671 10 30 ABEERO CNC(N[C@@H](C)COC)=[NH+]C 238309875 344800141 /nfs/dbraw/zinc/80/01/41/344800141.db2.gz WXCOZMAYUDJMAK-LURJTMIESA-N 1 0 159.233 -0.184 10 30 ABEERO CNC(N[C@H](C)COC)=[NH+]C 238309884 344800153 /nfs/dbraw/zinc/80/01/53/344800153.db2.gz WXCOZMAYUDJMAK-ZCFIWIBFSA-N 1 0 159.233 -0.184 10 30 ABEERO C/C(=[NH+]\CCOCCO)N(C)C 238320756 344800481 /nfs/dbraw/zinc/80/04/81/344800481.db2.gz UPRFGVGDZCPVNI-CMDGGOBGSA-N 1 0 174.244 -0.025 10 30 ABEERO C[NH+]1CCC2(CC1)NCC(=O)N2O 238335188 344801567 /nfs/dbraw/zinc/80/15/67/344801567.db2.gz OSZSTYRTVZKVMD-UHFFFAOYSA-N 1 0 185.227 -0.771 10 30 ABEERO C[NH+]1C[C@@H]2CN(CC=O)C[C@H]2C1 238347528 344802293 /nfs/dbraw/zinc/80/22/93/344802293.db2.gz BMLIFDZQUGGPRP-RKDXNWHRSA-N 1 0 168.240 -0.321 10 30 ABEERO C[NH+]1C[C@H]2CN(CC=O)C[C@@H]2C1 238353389 344802832 /nfs/dbraw/zinc/80/28/32/344802832.db2.gz BMLIFDZQUGGPRP-IUCAKERBSA-N 1 0 168.240 -0.321 10 30 ABEERO CC[N@@H+]1CCN(C[C@@H](N)C#N)C[C@H]1C 250354927 344832078 /nfs/dbraw/zinc/83/20/78/344832078.db2.gz RYJIHQBBAGZBDZ-ZJUUUORDSA-N 1 0 196.298 -0.137 10 30 ABEERO CC[N@@H+]1CCN(C[C@H](N)C#N)C[C@H]1C 250354925 344832272 /nfs/dbraw/zinc/83/22/72/344832272.db2.gz RYJIHQBBAGZBDZ-NXEZZACHSA-N 1 0 196.298 -0.137 10 30 ABEERO CC#CCN1CCN(C)C[C@H]1C[NH3+] 250519021 344835197 /nfs/dbraw/zinc/83/51/97/344835197.db2.gz JWAZYIVSGOOMIY-SNVBAGLBSA-N 1 0 181.283 -0.416 10 30 ABEERO C#CC(=O)N[C@@H]1[C@H]([NH3+])C[C@H]1OCC 250502452 344835203 /nfs/dbraw/zinc/83/52/03/344835203.db2.gz LPQBPTVSPLBXHU-ZXFLCMHBSA-N 1 0 182.223 -0.760 10 30 ABEERO C#CC(=O)N[C@@H]1[C@@H]([NH3+])C[C@H]1OCC 250502448 344835273 /nfs/dbraw/zinc/83/52/73/344835273.db2.gz LPQBPTVSPLBXHU-LKEWCRSYSA-N 1 0 182.223 -0.760 10 30 ABEERO CN1CCCC(N=NC(N)=[NH2+])C1 250579198 344836498 /nfs/dbraw/zinc/83/64/98/344836498.db2.gz FSUZPNRNMGRCCQ-UHFFFAOYSA-N 1 0 169.232 -0.449 10 30 ABEERO Cc1c(C=NNC(N)=[NH2+])cnn1C 250883067 344842814 /nfs/dbraw/zinc/84/28/14/344842814.db2.gz COOCSFWFSBRUJB-UHFFFAOYSA-N 1 0 180.215 -0.455 10 30 ABEERO O=C[C@]1(C[N@H+]2CC[C@H](O)C2)CCOC1 250875208 344842893 /nfs/dbraw/zinc/84/28/93/344842893.db2.gz TYMGECWDBRCEPG-VHSXEESVSA-N 1 0 199.250 -0.341 10 30 ABEERO C[C@H]([NH3+])C[S@@](=O)[C@H](C)C#N 251009398 344843835 /nfs/dbraw/zinc/84/38/35/344843835.db2.gz TVZCPWCYKDXZQN-BAJZRUMYSA-N 1 0 160.242 -0.006 10 30 ABEERO C[C@H]([NH3+])C[S@](=O)[C@H](C)C#N 251009402 344843924 /nfs/dbraw/zinc/84/39/24/344843924.db2.gz TVZCPWCYKDXZQN-ZTNVNUCQSA-N 1 0 160.242 -0.006 10 30 ABEERO C[C@H](C#N)N(C)C[C@H]1C[NH2+]CCO1 251027092 344844808 /nfs/dbraw/zinc/84/48/08/344844808.db2.gz IFADTFUZZNSJQM-RKDXNWHRSA-N 1 0 183.255 -0.181 10 30 ABEERO C[C@H](C#N)N1C[C@H](O)C[C@H]1C[NH+](C)C 251064045 344845484 /nfs/dbraw/zinc/84/54/84/344845484.db2.gz WIFWDQJETDJVJQ-KXUCPTDWSA-N 1 0 197.282 -0.105 10 30 ABEERO C[C@H](C#N)N1C[C@@H](O)C[C@H]1C[NH+](C)C 251064048 344845590 /nfs/dbraw/zinc/84/55/90/344845590.db2.gz WIFWDQJETDJVJQ-UTLUCORTSA-N 1 0 197.282 -0.105 10 30 ABEERO C[C@H](C#N)CNC(=O)[C@H]1COC[C@H]1[NH3+] 251089251 344846447 /nfs/dbraw/zinc/84/64/47/344846447.db2.gz JTUMVDJZCKNMAW-GJMOJQLCSA-N 1 0 197.238 -0.764 10 30 ABEERO C[C@H](C#N)CNC(=O)[C@@H]1COC[C@H]1[NH3+] 251089249 344846756 /nfs/dbraw/zinc/84/67/56/344846756.db2.gz JTUMVDJZCKNMAW-BWZBUEFSSA-N 1 0 197.238 -0.764 10 30 ABEERO C[C@H](C#N)CN1CCN(C)C[C@H]1C[NH3+] 251121843 344847432 /nfs/dbraw/zinc/84/74/32/344847432.db2.gz RENCYCKCPUNLHX-NXEZZACHSA-N 1 0 196.298 -0.279 10 30 ABEERO C[NH+](C)[C@@H]1CCN(C[C@](C)(N)C#N)C1 251133035 344847485 /nfs/dbraw/zinc/84/74/85/344847485.db2.gz UTFAUGQLJATIDJ-NXEZZACHSA-N 1 0 196.298 -0.137 10 30 ABEERO C[C@H](C#N)[S@](=O)[C@H](C)C[NH3+] 251120150 344847553 /nfs/dbraw/zinc/84/75/53/344847553.db2.gz QTKHLVFCPZNXIM-OXOINMOOSA-N 1 0 160.242 -0.006 10 30 ABEERO C[C@@H](C#N)CN1CCN(C)C[C@H]1C[NH3+] 251121845 344847596 /nfs/dbraw/zinc/84/75/96/344847596.db2.gz RENCYCKCPUNLHX-VHSXEESVSA-N 1 0 196.298 -0.279 10 30 ABEERO C[C@H](C#N)[S@@](=O)[C@H](C)C[NH3+] 251120146 344847671 /nfs/dbraw/zinc/84/76/71/344847671.db2.gz QTKHLVFCPZNXIM-DGAHNEANSA-N 1 0 160.242 -0.006 10 30 ABEERO CC[C@@H](C#N)N1CC[NH2+]C[C@H]1C(N)=O 251260790 344850981 /nfs/dbraw/zinc/85/09/81/344850981.db2.gz YCSRVFXHUSASBZ-YUMQZZPRSA-N 1 0 196.254 -0.952 10 30 ABEERO CC[C@H](C#N)N1CC[NH2+]C[C@H]1C(N)=O 251260789 344851111 /nfs/dbraw/zinc/85/11/11/344851111.db2.gz YCSRVFXHUSASBZ-SFYZADRCSA-N 1 0 196.254 -0.952 10 30 ABEERO N#C[C@H]1CN([C@H]2CCC[NH2+]C2)CCO1 251336819 344852291 /nfs/dbraw/zinc/85/22/91/344852291.db2.gz PQSWVGRAZMVEJA-UWVGGRQHSA-N 1 0 195.266 -0.037 10 30 ABEERO NC(=[NH2+])N=NC[C@@H]1CCCO1 251462763 344854621 /nfs/dbraw/zinc/85/46/21/344854621.db2.gz UXXVRHNECBSRHZ-YFKPBYRVSA-N 1 0 156.189 -0.366 10 30 ABEERO C=C[C@@H](C)N1CC[NH2+]C[C@H]1C(N)=O 251552932 344857679 /nfs/dbraw/zinc/85/76/79/344857679.db2.gz LTGAIBBVIGXTDF-SFYZADRCSA-N 1 0 183.255 -0.680 10 30 ABEERO C=C[C@H](C)N1CC[NH2+]C[C@H]1C(N)=O 251552959 344858088 /nfs/dbraw/zinc/85/80/88/344858088.db2.gz LTGAIBBVIGXTDF-YUMQZZPRSA-N 1 0 183.255 -0.680 10 30 ABEERO N#CCC(=O)N1CC[C@H]([NH3+])C1 258082707 344943874 /nfs/dbraw/zinc/94/38/74/344943874.db2.gz WUNUHSKFGMYASM-LURJTMIESA-N 1 0 153.185 -0.540 10 30 ABEERO C#CC(=O)N1[C@@H]2C[NH2+]C[C@@H]2C[C@H]1C 252413419 344894767 /nfs/dbraw/zinc/89/47/67/344894767.db2.gz PHABRRHEHWONIJ-HRDYMLBCSA-N 1 0 178.235 -0.172 10 30 ABEERO C#CC(=O)N1[C@@H]2C[NH2+]C[C@H]2C[C@H]1C 252413421 344895048 /nfs/dbraw/zinc/89/50/48/344895048.db2.gz PHABRRHEHWONIJ-IWSPIJDZSA-N 1 0 178.235 -0.172 10 30 ABEERO C[C@@H](C(N)=NO)[N@@H+]1CCC[C@H]1CO 252448947 344897394 /nfs/dbraw/zinc/89/73/94/344897394.db2.gz BGFWAFVHBVASOW-BQBZGAKWSA-N 1 0 187.243 -0.422 10 30 ABEERO C[C@H](C(N)=NO)[N@@H+]1CCC[C@H]1CO 252448948 344897410 /nfs/dbraw/zinc/89/74/10/344897410.db2.gz BGFWAFVHBVASOW-RQJHMYQMSA-N 1 0 187.243 -0.422 10 30 ABEERO NC(=[NH2+])N=NC1CCSC1 252447899 344897498 /nfs/dbraw/zinc/89/74/98/344897498.db2.gz QCKYKDFXXFHPDC-UHFFFAOYSA-N 1 0 158.230 -0.038 10 30 ABEERO NC(=[NH2+])N=NC[C@@H]1CCOC1 252453481 344897993 /nfs/dbraw/zinc/89/79/93/344897993.db2.gz LKAFYLCLHZQJDK-YFKPBYRVSA-N 1 0 156.189 -0.508 10 30 ABEERO NC(=[NH2+])N=NC1CCCOC1 252464690 344898012 /nfs/dbraw/zinc/89/80/12/344898012.db2.gz IDXFLYPPTXPTQX-UHFFFAOYSA-N 1 0 156.189 -0.364 10 30 ABEERO NC(=[NH2+])N=NC[C@H]1CCOC1 252453480 344898093 /nfs/dbraw/zinc/89/80/93/344898093.db2.gz LKAFYLCLHZQJDK-RXMQYKEDSA-N 1 0 156.189 -0.508 10 30 ABEERO NC(=NO)[C@H]1CCC[N@@H+]1[C@H]1CCOC1 252465418 344898458 /nfs/dbraw/zinc/89/84/58/344898458.db2.gz CVLXJJDYGDUTMF-JGVFFNPUSA-N 1 0 199.254 -0.014 10 30 ABEERO NC(=NO)[C@@H]1CCC[N@@H+]1[C@H]1CCOC1 252465419 344898471 /nfs/dbraw/zinc/89/84/71/344898471.db2.gz CVLXJJDYGDUTMF-YUMQZZPRSA-N 1 0 199.254 -0.014 10 30 ABEERO C#C[C@H](N)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 252543455 344901051 /nfs/dbraw/zinc/90/10/51/344901051.db2.gz HAWDSELXZZMHCS-GUBZILKMSA-N 1 0 180.251 -0.190 10 30 ABEERO C#C[C@H](N)[C@H]1C[N@@H+]2CCC[C@H]2CO1 252543456 344901259 /nfs/dbraw/zinc/90/12/59/344901259.db2.gz HAWDSELXZZMHCS-LPEHRKFASA-N 1 0 180.251 -0.190 10 30 ABEERO C#CC(=O)N1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252558185 344901768 /nfs/dbraw/zinc/90/17/68/344901768.db2.gz OLGNDAZBVCZGAG-VGMNWLOBSA-N 1 0 178.235 -0.314 10 30 ABEERO C#CC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252558183 344901932 /nfs/dbraw/zinc/90/19/32/344901932.db2.gz OLGNDAZBVCZGAG-HRDYMLBCSA-N 1 0 178.235 -0.314 10 30 ABEERO NC(=O)C[n+]1cccc(C=NO)c1 252590592 344903553 /nfs/dbraw/zinc/90/35/53/344903553.db2.gz ATNMOTQBQHVJQU-UHFFFAOYSA-O 1 0 180.187 -0.733 10 30 ABEERO NC(=[NH2+])N=NCC1CCOCC1 252664679 344907124 /nfs/dbraw/zinc/90/71/24/344907124.db2.gz HVRHHDUBKBGGIF-UHFFFAOYSA-N 1 0 170.216 -0.118 10 30 ABEERO COCC(C)N=NC(N)=[NH2+] 252667465 344907179 /nfs/dbraw/zinc/90/71/79/344907179.db2.gz JSROJNCPYYADHT-UHFFFAOYSA-N 1 0 144.178 -0.508 10 30 ABEERO NC(=[NH2+])N=NC[C@@H]1CCCOC1 252664788 344907349 /nfs/dbraw/zinc/90/73/49/344907349.db2.gz OALXMRJXMOXLTN-LURJTMIESA-N 1 0 170.216 -0.118 10 30 ABEERO C[N@@H+]1CCC(N=NC(N)=[NH2+])C1 252667570 344907364 /nfs/dbraw/zinc/90/73/64/344907364.db2.gz LPGZJERJFMLGRS-UHFFFAOYSA-N 1 0 155.205 -0.839 10 30 ABEERO NC(=[NH2+])N=NC[C@H]1CCCOC1 252664789 344907395 /nfs/dbraw/zinc/90/73/95/344907395.db2.gz OALXMRJXMOXLTN-ZCFIWIBFSA-N 1 0 170.216 -0.118 10 30 ABEERO NC(=[NH2+])N=NCC1CC1 252664727 344907416 /nfs/dbraw/zinc/90/74/16/344907416.db2.gz KCSLKPOBLYUWMM-UHFFFAOYSA-N 1 0 126.163 -0.135 10 30 ABEERO CC(=NNC(N)=[NH2+])c1cnn(C)c1 252667805 344907774 /nfs/dbraw/zinc/90/77/74/344907774.db2.gz ODKGHVPQEJBSHB-UHFFFAOYSA-N 1 0 180.215 -0.373 10 30 ABEERO C[C@H]([NH3+])[C@H]1CN([C@H](C)C#N)CCO1 252685913 344908157 /nfs/dbraw/zinc/90/81/57/344908157.db2.gz IUHOILBSQJYQSV-HRDYMLBCSA-N 1 0 183.255 -0.054 10 30 ABEERO CC#CCCN1CCN(C)C[C@H]1C[NH3+] 252839015 344916265 /nfs/dbraw/zinc/91/62/65/344916265.db2.gz ZNWVHEUHZQSPHZ-LLVKDONJSA-N 1 0 195.310 -0.026 10 30 ABEERO C#C[C@H](C)N1CCN(C)C[C@H]1C[NH3+] 252936644 344919867 /nfs/dbraw/zinc/91/98/67/344919867.db2.gz GEZICYIBUMAYTP-VHSXEESVSA-N 1 0 181.283 -0.417 10 30 ABEERO C#C[C@@H](C)N1CCN(C)C[C@H]1C[NH3+] 252936643 344919884 /nfs/dbraw/zinc/91/98/84/344919884.db2.gz GEZICYIBUMAYTP-NXEZZACHSA-N 1 0 181.283 -0.417 10 30 ABEERO C#C[C@H](C)N(C)C[C@H]1C[NH2+]CCO1 252945845 344921255 /nfs/dbraw/zinc/92/12/55/344921255.db2.gz MESAKYCGUWFPKL-VHSXEESVSA-N 1 0 182.267 -0.072 10 30 ABEERO C#C[C@@H](C)N(C)C[C@H]1C[NH2+]CCO1 252945764 344921385 /nfs/dbraw/zinc/92/13/85/344921385.db2.gz MESAKYCGUWFPKL-NXEZZACHSA-N 1 0 182.267 -0.072 10 30 ABEERO C=C[C@H](C)[NH2+][C@H]1COC[C@H]1O 252952349 344921794 /nfs/dbraw/zinc/92/17/94/344921794.db2.gz POAANYGPSODPES-BIIVOSGPSA-N 1 0 157.213 -0.090 10 30 ABEERO C=C[C@H](C)[NH2+][C@@H]1COC[C@H]1O 252952350 344921731 /nfs/dbraw/zinc/92/17/31/344921731.db2.gz POAANYGPSODPES-XLPZGREQSA-N 1 0 157.213 -0.090 10 30 ABEERO C=C[C@H](C)NC(=O)[C@H]1COC[C@H]1[NH3+] 252965032 344923080 /nfs/dbraw/zinc/92/30/80/344923080.db2.gz WWXJGQJDESCXQN-BIIVOSGPSA-N 1 0 184.239 -0.349 10 30 ABEERO NC(=[NH2+])NN=Cc1cscn1 252970256 344923591 /nfs/dbraw/zinc/92/35/91/344923591.db2.gz WWNPSODIWDIXRS-UHFFFAOYSA-N 1 0 169.213 -0.040 10 30 ABEERO C#C[C@H](NN)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 252992570 344923997 /nfs/dbraw/zinc/92/39/97/344923997.db2.gz CQGORTNQTXGWGO-GUBZILKMSA-N 1 0 195.266 -0.685 10 30 ABEERO C#C[C@H](NN)[C@H]1C[N@@H+]2CCC[C@H]2CO1 252992571 344924070 /nfs/dbraw/zinc/92/40/70/344924070.db2.gz CQGORTNQTXGWGO-LPEHRKFASA-N 1 0 195.266 -0.685 10 30 ABEERO NC(N[C@H]1CC[C@H](O)CC1)=[NH+]O 253114548 344927002 /nfs/dbraw/zinc/92/70/02/344927002.db2.gz FGDMIZHSKIBQDB-IZLXSQMJSA-N 1 0 173.216 -0.417 10 30 ABEERO N[NH+]=C(N)N[C@H]1CC[C@H](O)CC1 253133492 344927915 /nfs/dbraw/zinc/92/79/15/344927915.db2.gz 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FJZUAPLKEOBQCI-UHFFFAOYSA-N 1 0 133.170 -0.168 10 30 ABEERO CN/C(=[NH+]/C)N1CC[C@H](OC)C1 306550381 345426066 /nfs/dbraw/zinc/42/60/66/345426066.db2.gz CNYQZICGBIUNDN-ZETCQYMHSA-N 1 0 171.244 -0.088 10 30 ABEERO CN/C(=[NH+]/C)N1CC[C@@H](OC)C1 306550380 345426148 /nfs/dbraw/zinc/42/61/48/345426148.db2.gz CNYQZICGBIUNDN-SSDOTTSWSA-N 1 0 171.244 -0.088 10 30 ABEERO N/C(NCCCF)=[NH+]\O 306551799 345427001 /nfs/dbraw/zinc/42/70/01/345427001.db2.gz IQEXZGQBWFUUSL-UHFFFAOYSA-N 1 0 135.142 -0.361 10 30 ABEERO CN(CC[NH3+])c1ncncc1C#N 306553899 345429661 /nfs/dbraw/zinc/42/96/61/345429661.db2.gz BULDZWPKIVZCQJ-UHFFFAOYSA-N 1 0 177.211 -0.257 10 30 ABEERO C#CCON1CCC([NH3+])CC1 306555080 345430746 /nfs/dbraw/zinc/43/07/46/345430746.db2.gz FSZWCCSJUBMEKA-UHFFFAOYSA-N 1 0 154.213 -0.026 10 30 ABEERO C[C@@](N)(C#N)CCC[NH3+] 306560317 345436263 /nfs/dbraw/zinc/43/62/63/345436263.db2.gz RNPSGSFRJWCMKS-LURJTMIESA-N 1 0 127.191 -0.034 10 30 ABEERO C[C@](N)(C#N)CCC[NH3+] 306560320 345436274 /nfs/dbraw/zinc/43/62/74/345436274.db2.gz RNPSGSFRJWCMKS-ZCFIWIBFSA-N 1 0 127.191 -0.034 10 30 ABEERO Cc1ccc(CNC(N)=[NH+]N)nc1 306560684 345436685 /nfs/dbraw/zinc/43/66/85/345436685.db2.gz BHPCLVGGZOTEJF-UHFFFAOYSA-N 1 0 179.227 -0.332 10 30 ABEERO CCC[C@H]([NH3+])C#Cc1nnn(C)n1 306561161 345437020 /nfs/dbraw/zinc/43/70/20/345437020.db2.gz NCIZVUOJYCBHGQ-ZETCQYMHSA-N 1 0 179.227 -0.311 10 30 ABEERO CCC[C@@H]([NH3+])C#Cc1nnn(C)n1 306561160 345437130 /nfs/dbraw/zinc/43/71/30/345437130.db2.gz NCIZVUOJYCBHGQ-SSDOTTSWSA-N 1 0 179.227 -0.311 10 30 ABEERO CN(O)C(=O)[C@H]1CC[NH2+]1 306563148 345438999 /nfs/dbraw/zinc/43/89/99/345438999.db2.gz CYIJVMWGGISWFN-SCSAIBSYSA-N 1 0 130.147 -0.804 10 30 ABEERO CN(O)C(=O)[C@@H]1CC[NH2+]1 306563147 345439180 /nfs/dbraw/zinc/43/91/80/345439180.db2.gz CYIJVMWGGISWFN-BYPYZUCNSA-N 1 0 130.147 -0.804 10 30 ABEERO CN(O)C(=O)[C@@]1(C)CCC[NH2+]1 306563526 345439614 /nfs/dbraw/zinc/43/96/14/345439614.db2.gz DFWVWKWLHUUIJT-SSDOTTSWSA-N 1 0 158.201 -0.024 10 30 ABEERO C[C@@H]1C[N@H+](C)C[C@@H]1C(=O)NCC#N 306565380 345441842 /nfs/dbraw/zinc/44/18/42/345441842.db2.gz YANANGJLOHAQIQ-SFYZADRCSA-N 1 0 181.239 -0.176 10 30 ABEERO C[C@H]1C[N@H+](C)C[C@@H]1C(=O)NCC#N 306565381 345441893 /nfs/dbraw/zinc/44/18/93/345441893.db2.gz YANANGJLOHAQIQ-YUMQZZPRSA-N 1 0 181.239 -0.176 10 30 ABEERO C[C@H]1C[N@H+](C)C[C@H]1C(=O)NCC#N 306565379 345441952 /nfs/dbraw/zinc/44/19/52/345441952.db2.gz YANANGJLOHAQIQ-JGVFFNPUSA-N 1 0 181.239 -0.176 10 30 ABEERO C[C@@H]1C[N@H+](C)C[C@H]1C(=O)NCC#N 306565378 345441955 /nfs/dbraw/zinc/44/19/55/345441955.db2.gz YANANGJLOHAQIQ-HTQZYQBOSA-N 1 0 181.239 -0.176 10 30 ABEERO CCN[C@]1(C#N)CC[NH2+]C1 306566878 345443682 /nfs/dbraw/zinc/44/36/82/345443682.db2.gz GJFNOVCLQNZHNO-ZETCQYMHSA-N 1 0 139.202 -0.148 10 30 ABEERO CCN[C@@]1(C#N)CC[NH2+]C1 306566877 345443823 /nfs/dbraw/zinc/44/38/23/345443823.db2.gz GJFNOVCLQNZHNO-SSDOTTSWSA-N 1 0 139.202 -0.148 10 30 ABEERO C[NH+]1CC(CNC(=O)CS)C1 306568000 345444761 /nfs/dbraw/zinc/44/47/61/345444761.db2.gz TYZHCOCCLBNPOE-UHFFFAOYSA-N 1 0 174.269 -0.406 10 30 ABEERO CC#CCN1CC[NH2+]C[C@@H](O)C1 306571084 345448568 /nfs/dbraw/zinc/44/85/68/345448568.db2.gz NXADYYBPEZQTET-SECBINFHSA-N 1 0 168.240 -0.724 10 30 ABEERO CC#CCN1CC[NH2+]C[C@H](O)C1 306571085 345448650 /nfs/dbraw/zinc/44/86/50/345448650.db2.gz NXADYYBPEZQTET-VIFPVBQESA-N 1 0 168.240 -0.724 10 30 ABEERO CNC(NC[C@H]1CCC(=O)N1)=[NH+]C 306572006 345449213 /nfs/dbraw/zinc/44/92/13/345449213.db2.gz GIRVEVJLBPPIIT-ZCFIWIBFSA-N 1 0 184.243 -0.940 10 30 ABEERO C[C@](N)(C#N)[C@@H]1CCC[NH2+]1 306572056 345449217 /nfs/dbraw/zinc/44/92/17/345449217.db2.gz GMZIBIYEKKRYRU-BQBZGAKWSA-N 1 0 139.202 -0.021 10 30 ABEERO N/C(=N\O)[C@H](C[NH3+])C1CC1 306572078 345449253 /nfs/dbraw/zinc/44/92/53/345449253.db2.gz GPIGSDVJEATFOP-RXMQYKEDSA-N 1 0 143.190 -0.282 10 30 ABEERO C[C@@](N)(C#N)[C@@H]1CCC[NH2+]1 306572057 345449257 /nfs/dbraw/zinc/44/92/57/345449257.db2.gz GMZIBIYEKKRYRU-NKWVEPMBSA-N 1 0 139.202 -0.021 10 30 ABEERO CNC(NC[C@@H]1CCC(=O)N1)=[NH+]C 306572005 345449276 /nfs/dbraw/zinc/44/92/76/345449276.db2.gz GIRVEVJLBPPIIT-LURJTMIESA-N 1 0 184.243 -0.940 10 30 ABEERO C[C@](N)(C#N)[C@H]1CCC[NH2+]1 306572059 345449319 /nfs/dbraw/zinc/44/93/19/345449319.db2.gz GMZIBIYEKKRYRU-RQJHMYQMSA-N 1 0 139.202 -0.021 10 30 ABEERO N#Cc1cnc(NCC2C[NH2+]C2)cn1 306572643 345449655 /nfs/dbraw/zinc/44/96/55/345449655.db2.gz HQYMESYGCNKSFC-UHFFFAOYSA-N 1 0 189.222 -0.020 10 30 ABEERO C[NH+]1CCC(O)(CNCC#N)CC1 306572917 345450300 /nfs/dbraw/zinc/45/03/00/345450300.db2.gz HCMHZUSLQJJBDA-UHFFFAOYSA-N 1 0 183.255 -0.444 10 30 ABEERO C[C@@H](CC#N)NC1=[NH+]CCN1 306574251 345451013 /nfs/dbraw/zinc/45/10/13/345451013.db2.gz RBTXKHCJNLTQLV-LURJTMIESA-N 1 0 152.201 -0.163 10 30 ABEERO CN/C(=[NH+]/C)N1CCC[C@H](O)C1 306574915 345451811 /nfs/dbraw/zinc/45/18/11/345451811.db2.gz SBALTRVIXRHGEN-ZETCQYMHSA-N 1 0 171.244 -0.352 10 30 ABEERO CN/C(=[NH+]/C)N1CCC[C@@H](O)C1 306574914 345452010 /nfs/dbraw/zinc/45/20/10/345452010.db2.gz SBALTRVIXRHGEN-SSDOTTSWSA-N 1 0 171.244 -0.352 10 30 ABEERO C[C@@H]1CSC[C@H]1NC(N)=[NH+]N 306575805 345452936 /nfs/dbraw/zinc/45/29/36/345452936.db2.gz JVVBDGAGWSQGDN-RFZPGFLSSA-N 1 0 174.273 -0.484 10 30 ABEERO C[C@H]1CSC[C@H]1NC(N)=[NH+]N 306575803 345452979 /nfs/dbraw/zinc/45/29/79/345452979.db2.gz JVVBDGAGWSQGDN-CRCLSJGQSA-N 1 0 174.273 -0.484 10 30 ABEERO C[C@H]1CSC[C@@H]1NC(N)=[NH+]N 306575809 345452998 /nfs/dbraw/zinc/45/29/98/345452998.db2.gz JVVBDGAGWSQGDN-WHFBIAKZSA-N 1 0 174.273 -0.484 10 30 ABEERO C[C@@H]1CSC[C@@H]1NC(N)=[NH+]N 306575807 345453082 /nfs/dbraw/zinc/45/30/82/345453082.db2.gz JVVBDGAGWSQGDN-UHNVWZDZSA-N 1 0 174.273 -0.484 10 30 ABEERO C[NH2+][C@@H]1COC[C@H]1C(=O)N(C)O 306579919 345457268 /nfs/dbraw/zinc/45/72/68/345457268.db2.gz NKXVGDSOKVRYSA-PHDIDXHHSA-N 1 0 174.200 -0.932 10 30 ABEERO C[NH2+][C@H]1COC[C@@H]1C(=O)N(C)O 306579921 345457279 /nfs/dbraw/zinc/45/72/79/345457279.db2.gz NKXVGDSOKVRYSA-WDSKDSINSA-N 1 0 174.200 -0.932 10 30 ABEERO C[NH2+][C@@H]1COC[C@@H]1C(=O)N(C)O 306579918 345457284 /nfs/dbraw/zinc/45/72/84/345457284.db2.gz NKXVGDSOKVRYSA-NTSWFWBYSA-N 1 0 174.200 -0.932 10 30 ABEERO C[NH2+][C@H]1COC[C@H]1C(=O)N(C)O 306579920 345457345 /nfs/dbraw/zinc/45/73/45/345457345.db2.gz NKXVGDSOKVRYSA-RITPCOANSA-N 1 0 174.200 -0.932 10 30 ABEERO CN(Cc1ccncn1)C(N)=[NH+]N 306583248 345460389 /nfs/dbraw/zinc/46/03/89/345460389.db2.gz POMUFCFPBYRTCP-UHFFFAOYSA-N 1 0 180.215 -0.903 10 30 ABEERO CC#CCNC(=O)[C@@H]1[C@H]2C[NH2+]C[C@H]21 306584281 345461027 /nfs/dbraw/zinc/46/10/27/345461027.db2.gz JQSMICUBJNPGJU-BRPSZJMVSA-N 1 0 178.235 -0.409 10 30 ABEERO CCCN(O)C(=O)[C@@H](C)[NH3+] 306584830 345461336 /nfs/dbraw/zinc/46/13/36/345461336.db2.gz QIVGMHWZWYTMLR-RXMQYKEDSA-N 1 0 146.190 -0.039 10 30 ABEERO COC1(C(=O)N(C)O)CC[NH2+]CC1 306584825 345461535 /nfs/dbraw/zinc/46/15/35/345461535.db2.gz QILPRTDFXUCEGU-UHFFFAOYSA-N 1 0 188.227 -0.397 10 30 ABEERO C=C[C@@H](C)ONC(N)=[NH+]N 306585679 345462526 /nfs/dbraw/zinc/46/25/26/345462526.db2.gz QUSCJRKTUCGSCW-SCSAIBSYSA-N 1 0 144.178 -0.730 10 30 ABEERO C=C[C@H](C)ONC(N)=[NH+]N 306585678 345462682 /nfs/dbraw/zinc/46/26/82/345462682.db2.gz QUSCJRKTUCGSCW-BYPYZUCNSA-N 1 0 144.178 -0.730 10 30 ABEERO C#CCNC(NC)=[NH+]C 306586689 345463043 /nfs/dbraw/zinc/46/30/43/345463043.db2.gz RNRICLLKQYFOTN-UHFFFAOYSA-N 1 0 125.175 -0.586 10 30 ABEERO CN(O)C(=O)C[C@@H]1COCC[NH2+]1 306586135 345463080 /nfs/dbraw/zinc/46/30/80/345463080.db2.gz RDHOOYJQLLZPAR-ZCFIWIBFSA-N 1 0 174.200 -0.788 10 30 ABEERO CN(O)C(=O)C[C@H]1COCC[NH2+]1 306586134 345463130 /nfs/dbraw/zinc/46/31/30/345463130.db2.gz RDHOOYJQLLZPAR-LURJTMIESA-N 1 0 174.200 -0.788 10 30 ABEERO C=CCOCC[C@@H]([NH3+])CO 306586879 345463818 /nfs/dbraw/zinc/46/38/18/345463818.db2.gz UKPPBKIZXURVQF-SSDOTTSWSA-N 1 0 145.202 -0.101 10 30 ABEERO C=CCOCC[C@H]([NH3+])CO 306586881 345463886 /nfs/dbraw/zinc/46/38/86/345463886.db2.gz UKPPBKIZXURVQF-ZETCQYMHSA-N 1 0 145.202 -0.101 10 30 ABEERO N[NH+]=C(N)NCCC1(O)CCC1 306587685 345464397 /nfs/dbraw/zinc/46/43/97/345464397.db2.gz SMKSLJZHSLZANZ-UHFFFAOYSA-N 1 0 172.232 -0.931 10 30 ABEERO CNC(NCC1(N(C)C)CC1)=[NH+]N 306587387 345464540 /nfs/dbraw/zinc/46/45/40/345464540.db2.gz SFNQAWUTRKXVPY-UHFFFAOYSA-N 1 0 185.275 -0.881 10 30 ABEERO CN(O)C(=O)[C@@H](F)C1C[NH2+]C1 306589415 345466970 /nfs/dbraw/zinc/46/69/70/345466970.db2.gz UJAHBYDRNOAOIL-YFKPBYRVSA-N 1 0 162.164 -0.609 10 30 ABEERO CN(O)C(=O)[C@H](F)C1C[NH2+]C1 306589414 345467251 /nfs/dbraw/zinc/46/72/51/345467251.db2.gz UJAHBYDRNOAOIL-RXMQYKEDSA-N 1 0 162.164 -0.609 10 30 ABEERO C=C[C@@H](C)O[NH+]=C(N)N 306590634 345468100 /nfs/dbraw/zinc/46/81/00/345468100.db2.gz VDPXWOQREGYCFG-SCSAIBSYSA-N 1 0 129.163 -0.024 10 30 ABEERO CNC(NC(C)(C)[C@@H](C)O)=[NH+]C 306591032 345468249 /nfs/dbraw/zinc/46/82/49/345468249.db2.gz VFXCZVBYILYFMT-ZCFIWIBFSA-N 1 0 173.260 -0.059 10 30 ABEERO CNC(NC(C)(C)[C@H](C)O)=[NH+]C 306591031 345468258 /nfs/dbraw/zinc/46/82/58/345468258.db2.gz VFXCZVBYILYFMT-LURJTMIESA-N 1 0 173.260 -0.059 10 30 ABEERO C=C[C@H](C)O[NH+]=C(N)N 306590633 345468280 /nfs/dbraw/zinc/46/82/80/345468280.db2.gz VDPXWOQREGYCFG-BYPYZUCNSA-N 1 0 129.163 -0.024 10 30 ABEERO CNC(NC1CCOCC1)=[NH+]C 306590888 345468292 /nfs/dbraw/zinc/46/82/92/345468292.db2.gz YHPABWBSVJQYRB-UHFFFAOYSA-N 1 0 171.244 -0.040 10 30 ABEERO C#C[C@H](C)NC1=[NH+]C[C@@H](C)N1 306593057 345470260 /nfs/dbraw/zinc/47/02/60/345470260.db2.gz DMRLCHULHWQNJP-NKWVEPMBSA-N 1 0 151.213 -0.055 10 30 ABEERO C#C[C@@H](C)NC1=[NH+]C[C@@H](C)N1 306593060 345470302 /nfs/dbraw/zinc/47/03/02/345470302.db2.gz DMRLCHULHWQNJP-RNFRBKRXSA-N 1 0 151.213 -0.055 10 30 ABEERO C#C[C@H](C)NC1=[NH+]C[C@H](C)N1 306593053 345470382 /nfs/dbraw/zinc/47/03/82/345470382.db2.gz DMRLCHULHWQNJP-BQBZGAKWSA-N 1 0 151.213 -0.055 10 30 ABEERO C#C[C@@H](C)NC1=[NH+]C[C@H](C)N1 306593064 345470461 /nfs/dbraw/zinc/47/04/61/345470461.db2.gz DMRLCHULHWQNJP-RQJHMYQMSA-N 1 0 151.213 -0.055 10 30 ABEERO N[NH+]=C(N)SCc1cnns1 306594543 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10 30 ABEERO C[C@@H]1C[C@@H](NC(N)=[NH+]N)[C@@H](C)O1 307252409 345924094 /nfs/dbraw/zinc/92/40/94/345924094.db2.gz SEFMFJGVTVYKIN-HSUXUTPPSA-N 1 0 172.232 -0.670 10 30 ABEERO C[C@@H]1C[C@H](NC(N)=[NH+]N)[C@@H](C)O1 307252411 345924291 /nfs/dbraw/zinc/92/42/91/345924291.db2.gz SEFMFJGVTVYKIN-PBXRRBTRSA-N 1 0 172.232 -0.670 10 30 ABEERO CC[NH2+]CC#Cc1nncn1C 307253008 345924528 /nfs/dbraw/zinc/92/45/28/345924528.db2.gz UHVRGCBWKGWCLP-UHFFFAOYSA-N 1 0 164.212 -0.224 10 30 ABEERO N#Cc1cccc(NC[C@@H](O)C[NH3+])n1 307253787 345924978 /nfs/dbraw/zinc/92/49/78/345924978.db2.gz WDZCKHAZWLCMGC-QMMMGPOBSA-N 1 0 192.222 -0.315 10 30 ABEERO N#Cc1cccc(NC[C@H](O)C[NH3+])n1 307253786 345925048 /nfs/dbraw/zinc/92/50/48/345925048.db2.gz WDZCKHAZWLCMGC-MRVPVSSYSA-N 1 0 192.222 -0.315 10 30 ABEERO CN(CC#Cc1cncnc1)CC[NH3+] 307253646 345925133 /nfs/dbraw/zinc/92/51/33/345925133.db2.gz VUEUSNVCYWFTNJ-UHFFFAOYSA-N 1 0 190.250 -0.281 10 30 ABEERO Cn1nnc(C#CC(C)(C)[NH3+])n1 307254205 345925654 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170.216 -0.118 10 30 ABEERO N#Cc1c(N)[n+](=O)ccn1O 334139039 346326257 /nfs/dbraw/zinc/32/62/57/346326257.db2.gz BGNDIQNINLYYDP-UHFFFAOYSA-N 1 0 153.121 -0.906 10 30 ABEERO CC(=NNC(N)=[NH2+])c1csnn1 378792742 346484551 /nfs/dbraw/zinc/48/45/51/346484551.db2.gz NZAMVHJXATWZFD-UHFFFAOYSA-N 1 0 184.228 -0.255 10 30 ABEERO Cn1ncc(C=[NH+]N)c1N 378861632 346485485 /nfs/dbraw/zinc/48/54/85/346485485.db2.gz RJSTVCFHQGWMOI-UHFFFAOYSA-N 1 0 139.162 -0.705 10 30 ABEERO NC(=[NH2+])NN=Cc1c[nH]cn1 379293663 346491170 /nfs/dbraw/zinc/49/11/70/346491170.db2.gz LMKDTJCUXDUCDV-UHFFFAOYSA-N 1 0 152.161 -0.773 10 30 ABEERO CC(=NNC(N)=[NH2+])c1cc[nH]n1 379323247 346496031 /nfs/dbraw/zinc/49/60/31/346496031.db2.gz OQNSFFWPAHKCNK-UHFFFAOYSA-N 1 0 166.188 -0.383 10 30 ABEERO CC1(CN=NC(N)=[NH2+])COC1 382174024 346533260 /nfs/dbraw/zinc/53/32/60/346533260.db2.gz XHCBOYULKPLQQV-UHFFFAOYSA-N 1 0 156.189 -0.508 10 30 ABEERO NC(=[NH2+])NN=Cc1cocn1 382145223 346533351 /nfs/dbraw/zinc/53/33/51/346533351.db2.gz 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/nfs/dbraw/zinc/61/06/38/346610638.db2.gz FOVBMKGDDKHPTH-UHFFFAOYSA-N 1 0 175.195 -0.504 10 30 ABEERO CNC(N[C@@H]1CO[C@@H](C)C1)=[NH+]C 401499836 346610835 /nfs/dbraw/zinc/61/08/35/346610835.db2.gz GLSZILXQKRFCIN-BQBZGAKWSA-N 1 0 171.244 -0.041 10 30 ABEERO CNC(N[C@@H]1CO[C@H](C)C1)=[NH+]C 401499837 346610899 /nfs/dbraw/zinc/61/08/99/346610899.db2.gz GLSZILXQKRFCIN-RQJHMYQMSA-N 1 0 171.244 -0.041 10 30 ABEERO C[NH2+]CCNc1cncc(C#N)n1 401533774 346611673 /nfs/dbraw/zinc/61/16/73/346611673.db2.gz XGUYCSDPQZCASA-UHFFFAOYSA-N 1 0 177.211 -0.020 10 30 ABEERO N#Cc1cncc(N2CC[C@@H]([NH3+])C2)n1 401525799 346611697 /nfs/dbraw/zinc/61/16/97/346611697.db2.gz TXENHCLKSVILGR-SSDOTTSWSA-N 1 0 189.222 -0.114 10 30 ABEERO CN(c1cncc(C#N)n1)C1C[NH2+]C1 401531982 346611892 /nfs/dbraw/zinc/61/18/92/346611892.db2.gz WPAIYIWDDFEXBJ-UHFFFAOYSA-N 1 0 189.222 -0.244 10 30 ABEERO N#Cc1cncc(N2CC[C@H]([NH3+])C2)n1 401525801 346611942 /nfs/dbraw/zinc/61/19/42/346611942.db2.gz TXENHCLKSVILGR-ZETCQYMHSA-N 1 0 189.222 -0.114 10 30 ABEERO C[C@@H]1C[NH2+]C[C@](N)(C#N)C1 401659746 346614137 /nfs/dbraw/zinc/61/41/37/346614137.db2.gz WXJSRVNPCDDYPV-NKWVEPMBSA-N 1 0 139.202 -0.163 10 30 ABEERO C[C@H]1C[NH2+]C[C@@](N)(C#N)C1 401659748 346614164 /nfs/dbraw/zinc/61/41/64/346614164.db2.gz WXJSRVNPCDDYPV-RQJHMYQMSA-N 1 0 139.202 -0.163 10 30 ABEERO C[C@H]1C[NH2+]C[C@](N)(C#N)C1 401659747 346614169 /nfs/dbraw/zinc/61/41/69/346614169.db2.gz WXJSRVNPCDDYPV-RNFRBKRXSA-N 1 0 139.202 -0.163 10 30 ABEERO C[C@@H]1C[NH2+]C[C@@](N)(C#N)C1 401659745 346614538 /nfs/dbraw/zinc/61/45/38/346614538.db2.gz WXJSRVNPCDDYPV-BQBZGAKWSA-N 1 0 139.202 -0.163 10 30 ABEERO C#C[C@@]1(O)C[NH2+]C[C@H](C)C1 401782768 346617565 /nfs/dbraw/zinc/61/75/65/346617565.db2.gz RIPTZSMPXVSDNM-SFYZADRCSA-N 1 0 139.198 -0.020 10 30 ABEERO C#C[C@@]1(O)C[NH2+]C[C@@H](C)C1 401782769 346617519 /nfs/dbraw/zinc/61/75/19/346617519.db2.gz RIPTZSMPXVSDNM-YUMQZZPRSA-N 1 0 139.198 -0.020 10 30 ABEERO C#C[C@]1(O)C[NH2+]C[C@H](C)C1 401782766 346617588 /nfs/dbraw/zinc/61/75/88/346617588.db2.gz RIPTZSMPXVSDNM-HTQZYQBOSA-N 1 0 139.198 -0.020 10 30 ABEERO C#C[C@]1(O)C[NH2+]C[C@@H](C)C1 401782767 346617889 /nfs/dbraw/zinc/61/78/89/346617889.db2.gz RIPTZSMPXVSDNM-JGVFFNPUSA-N 1 0 139.198 -0.020 10 30 ABEERO C[NH2+]CC#Cc1c[nH]cn1 401861903 346620480 /nfs/dbraw/zinc/62/04/80/346620480.db2.gz DJQANMXVGXHPKM-UHFFFAOYSA-N 1 0 135.170 -0.019 10 30 ABEERO CN(O)C(=O)C1=CC[NH2+]CC1 403147873 346633292 /nfs/dbraw/zinc/63/32/92/346633292.db2.gz GCWYIRYFLSLCQN-UHFFFAOYSA-N 1 0 156.185 -0.246 10 30 ABEERO C#CCNC(=O)C1=CC[NH2+]CC1 403604040 346637258 /nfs/dbraw/zinc/63/72/58/346637258.db2.gz KQOSHDHMKZJFQT-UHFFFAOYSA-N 1 0 164.208 -0.345 10 30 ABEERO N#CCNC(=O)C1=CC[NH2+]CC1 403637881 346637846 /nfs/dbraw/zinc/63/78/46/346637846.db2.gz YWZXTQGMTXEURW-UHFFFAOYSA-N 1 0 165.196 -0.454 10 30 ABEERO C#CCN1CC[C@@H]2OCC[NH2+][C@H]2C1 403971960 346639395 /nfs/dbraw/zinc/63/93/95/346639395.db2.gz BXNUYLBAPFKNMB-UWVGGRQHSA-N 1 0 180.251 -0.318 10 30 ABEERO N#CCN1CC[C@H]2OCC[NH2+][C@H]2C1 403976349 346639452 /nfs/dbraw/zinc/63/94/52/346639452.db2.gz DHTQLUAEAVUFLF-DTWKUNHWSA-N 1 0 181.239 -0.427 10 30 ABEERO N#CCN1CC[C@H]2OCC[NH2+][C@@H]2C1 403976351 346639466 /nfs/dbraw/zinc/63/94/66/346639466.db2.gz DHTQLUAEAVUFLF-RKDXNWHRSA-N 1 0 181.239 -0.427 10 30 ABEERO C#CCN1CC[C@@H]2OCC[NH2+][C@@H]2C1 403971963 346639487 /nfs/dbraw/zinc/63/94/87/346639487.db2.gz BXNUYLBAPFKNMB-ZJUUUORDSA-N 1 0 180.251 -0.318 10 30 ABEERO C#CCN1CC[C@H]2OCC[NH2+][C@@H]2C1 403971959 346639502 /nfs/dbraw/zinc/63/95/02/346639502.db2.gz BXNUYLBAPFKNMB-NXEZZACHSA-N 1 0 180.251 -0.318 10 30 ABEERO NC(=[NH2+])NN=Cc1ccns1 404465561 346644393 /nfs/dbraw/zinc/64/43/93/346644393.db2.gz VVSXXWOEJBXKFN-UHFFFAOYSA-N 1 0 169.213 -0.040 10 30 ABEERO Cn1ncnc1C#C[C@@H]1CC[NH2+]C1 404605510 346646907 /nfs/dbraw/zinc/64/69/07/346646907.db2.gz BVHGNAFOEHEWFW-MRVPVSSYSA-N 1 0 176.223 -0.224 10 30 ABEERO Cn1ncnc1C#C[C@H]1CC[NH2+]C1 404605513 346647167 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ABEERO Cn1cc(C#C[C@@H]2CC[NH2+]C2)nn1 404664129 346648560 /nfs/dbraw/zinc/64/85/60/346648560.db2.gz XSUZPZGCNHIGIT-MRVPVSSYSA-N 1 0 176.223 -0.224 10 30 ABEERO Cn1nnc(C#C[C@H]2CC[NH2+]C2)n1 405038107 346655901 /nfs/dbraw/zinc/65/59/01/346655901.db2.gz XVFFJSLYLMFPIG-ZETCQYMHSA-N 1 0 177.211 -0.829 10 30 ABEERO Cn1nnc(C#C[C@@H]2CC[NH2+]C2)n1 405038105 346656108 /nfs/dbraw/zinc/65/61/08/346656108.db2.gz XVFFJSLYLMFPIG-SSDOTTSWSA-N 1 0 177.211 -0.829 10 30 ABEERO N#CCCN1CC[N@@H+]2C[C@H](O)C[C@H]2C1 405323546 346664299 /nfs/dbraw/zinc/66/42/99/346664299.db2.gz VYCLCMLRBIVHQT-VHSXEESVSA-N 1 0 195.266 -0.349 10 30 ABEERO N#CCN1CC[N@@H+]2C[C@H](O)C[C@H]2C1 405361915 346664941 /nfs/dbraw/zinc/66/49/41/346664941.db2.gz UPTSCQDYNTUWNR-DTWKUNHWSA-N 1 0 181.239 -0.739 10 30 ABEERO C[C@@H]1OCC(N=NC(N)=[NH2+])[C@H]1C 405674380 346670465 /nfs/dbraw/zinc/67/04/65/346670465.db2.gz JIZDJABRLIXDJS-WHFBIAKZSA-N 1 0 170.216 -0.120 10 30 ABEERO C[C@H]1OCC(N=NC(N)=[NH2+])[C@H]1C 405674366 346670501 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169.224 -0.251 10 30 ABEERO O[C@@H]1C[NH2+]C[C@@H]1S 575493767 352374287 /nfs/dbraw/zinc/37/42/87/352374287.db2.gz UKAAUAQKHZDHHK-DMTCNVIQSA-N 1 0 119.189 -0.751 10 30 ABEERO C#C[C@@H](O)[C@]1(OC)CCC[NH2+]C1 575493696 352374335 /nfs/dbraw/zinc/37/43/35/352374335.db2.gz KYZFQNVVKMHPLG-BDAKNGLRSA-N 1 0 169.224 -0.251 10 30 ABEERO C#C[C@@H](O)[C@@]1(OC)CCC[NH2+]C1 575493705 352374435 /nfs/dbraw/zinc/37/44/35/352374435.db2.gz KYZFQNVVKMHPLG-RKDXNWHRSA-N 1 0 169.224 -0.251 10 30 ABEERO O[C@H]1C[NH2+]C[C@@H]1S 575493768 352374523 /nfs/dbraw/zinc/37/45/23/352374523.db2.gz UKAAUAQKHZDHHK-IMJSIDKUSA-N 1 0 119.189 -0.751 10 30 ABEERO C#CCNC(=O)C12CC(C)(C[NH2+]1)C2 575494116 352376388 /nfs/dbraw/zinc/37/63/88/352376388.db2.gz VQFDFWKYCARJGV-UHFFFAOYSA-N 1 0 178.235 -0.122 10 30 ABEERO CN(O)C(=O)C12CC(C)(C[NH2+]1)C2 575494013 352376600 /nfs/dbraw/zinc/37/66/00/352376600.db2.gz TWRHHOAZQGUOHN-UHFFFAOYSA-N 1 0 170.212 -0.024 10 30 ABEERO C#CC[C@H](O)[C@H]1C[NH2+]CCOC1 575494393 352377863 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187.264 -0.215 10 30 ABEERO C#C[C@H]([NH2+]C)[C@@H]1CCCS1(=O)=O 575494449 352378926 /nfs/dbraw/zinc/37/89/26/352378926.db2.gz ZHQFKESYUZUTCU-YUMQZZPRSA-N 1 0 187.264 -0.215 10 30 ABEERO O[C@]1(CS)CC[NH2+]C1 575494450 352378957 /nfs/dbraw/zinc/37/89/57/352378957.db2.gz ZINHKJSZSOOTPK-RXMQYKEDSA-N 1 0 133.216 -0.359 10 30 ABEERO C#C[C@H]([NH2+]C)[C@H]1CCCS1(=O)=O 575494447 352378995 /nfs/dbraw/zinc/37/89/95/352378995.db2.gz ZHQFKESYUZUTCU-JGVFFNPUSA-N 1 0 187.264 -0.215 10 30 ABEERO CC12C[NH2+]C(C(=O)NO)(C1)C2 575494528 352379017 /nfs/dbraw/zinc/37/90/17/352379017.db2.gz YLQWNPBOHDKMMW-UHFFFAOYSA-N 1 0 156.185 -0.366 10 30 ABEERO C=C[C@@H](O)[C@H]1C[NH2+]CCOC1 575494676 352379252 /nfs/dbraw/zinc/37/92/52/352379252.db2.gz WNKRGDOWXFFCND-JGVFFNPUSA-N 1 0 157.213 -0.231 10 30 ABEERO C=C[C@H](O)[C@@H]1C[NH2+]CCOC1 575494679 352379417 /nfs/dbraw/zinc/37/94/17/352379417.db2.gz WNKRGDOWXFFCND-SFYZADRCSA-N 1 0 157.213 -0.231 10 30 ABEERO C=C[C@H](O)[C@H]1C[NH2+]CCOC1 575494680 352379650 /nfs/dbraw/zinc/37/96/50/352379650.db2.gz WNKRGDOWXFFCND-YUMQZZPRSA-N 1 0 157.213 -0.231 10 30 ABEERO C=C[C@@H](O)[C@@H]1C[NH2+]CCOC1 575494669 352379692 /nfs/dbraw/zinc/37/96/92/352379692.db2.gz WNKRGDOWXFFCND-HTQZYQBOSA-N 1 0 157.213 -0.231 10 30 ABEERO CCN(O)C(=O)C1CC([NH3+])C1 575494764 352380117 /nfs/dbraw/zinc/38/01/17/352380117.db2.gz PWTSNSVLQYOJJV-UHFFFAOYSA-N 1 0 158.201 -0.039 10 30 ABEERO C#C[C@@H](O)C1(C)C[NH2+]C1 575494738 352380072 /nfs/dbraw/zinc/38/00/72/352380072.db2.gz ZVDMZZLYMGAUTA-ZCFIWIBFSA-N 1 0 125.171 -0.410 10 30 ABEERO CCN(O)C(=O)[C@H]1C[C@H]([NH3+])C1 575494763 352380075 /nfs/dbraw/zinc/38/00/75/352380075.db2.gz PWTSNSVLQYOJJV-IZLXSQMJSA-N 1 0 158.201 -0.039 10 30 ABEERO C=C[C@H](O)[C@H]1COC[C@H]1[NH3+] 575494700 352380095 /nfs/dbraw/zinc/38/00/95/352380095.db2.gz PDLZOWYESZAMAE-XVMARJQXSA-N 1 0 143.186 -0.493 10 30 ABEERO C=C[C@H](O)[C@@H]1COC[C@@H]1[NH3+] 575494699 352380150 /nfs/dbraw/zinc/38/01/50/352380150.db2.gz PDLZOWYESZAMAE-VQVTYTSYSA-N 1 0 143.186 -0.493 10 30 ABEERO C=C[C@H](O)[C@H]1COC[C@@H]1[NH3+] 575494697 352380228 /nfs/dbraw/zinc/38/02/28/352380228.db2.gz PDLZOWYESZAMAE-ACZMJKKPSA-N 1 0 143.186 -0.493 10 30 ABEERO C=C[C@H](O)[C@@H]1COC[C@H]1[NH3+] 575494698 352380365 /nfs/dbraw/zinc/38/03/65/352380365.db2.gz PDLZOWYESZAMAE-QYNIQEEDSA-N 1 0 143.186 -0.493 10 30 ABEERO C#C[C@H](O)C1(C)C[NH2+]C1 575494737 352380399 /nfs/dbraw/zinc/38/03/99/352380399.db2.gz ZVDMZZLYMGAUTA-LURJTMIESA-N 1 0 125.171 -0.410 10 30 ABEERO C#CC[C@@H](O)C1(C)C[NH2+]C1 575494876 352380836 /nfs/dbraw/zinc/38/08/36/352380836.db2.gz TXEGXRFMIIGELI-SSDOTTSWSA-N 1 0 139.198 -0.020 10 30 ABEERO C#C[C@@H](C)NC(=O)[C@H]1C[C@@H]([NH3+])C1 575494885 352380934 /nfs/dbraw/zinc/38/09/34/352380934.db2.gz UANGRZZGXKZILN-PRJMDXOYSA-N 1 0 166.224 -0.138 10 30 ABEERO C#CC[C@H](O)C1(C)C[NH2+]C1 575494877 352380962 /nfs/dbraw/zinc/38/09/62/352380962.db2.gz TXEGXRFMIIGELI-ZETCQYMHSA-N 1 0 139.198 -0.020 10 30 ABEERO N#CCNC(=O)[C@H]1C[C@@H]([NH3+])C1 575494853 352381019 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30 ABEERO C#C[C@H]([NH3+])Cc1cnn(C)c1 575496725 352386476 /nfs/dbraw/zinc/38/64/76/352386476.db2.gz QTJGSQUHMZOIKF-QMMMGPOBSA-N 1 0 149.197 -0.077 10 30 ABEERO C#CC[C@H](O)[C@@H](C)[NH2+]C 575497913 352392278 /nfs/dbraw/zinc/39/22/78/352392278.db2.gz OLBJPGBKMIKZKK-RQJHMYQMSA-N 1 0 127.187 -0.022 10 30 ABEERO C#C[C@H](O)[C@H](C)[NH2+]C 575497983 352392306 /nfs/dbraw/zinc/39/23/06/352392306.db2.gz QCJNEIGTPOOSTP-WDSKDSINSA-N 1 0 113.160 -0.412 10 30 ABEERO C#C[C@H](O)C1([NH3+])CCC1 575497976 352392309 /nfs/dbraw/zinc/39/23/09/352392309.db2.gz QATCPCXSOVHDFG-LURJTMIESA-N 1 0 125.171 -0.138 10 30 ABEERO C#C[C@@H](O)[C@@H](C)[NH2+]C 575497981 352392313 /nfs/dbraw/zinc/39/23/13/352392313.db2.gz QCJNEIGTPOOSTP-PHDIDXHHSA-N 1 0 113.160 -0.412 10 30 ABEERO C#C[C@H](O)[C@@H](C)[NH2+]C 575497982 352392364 /nfs/dbraw/zinc/39/23/64/352392364.db2.gz QCJNEIGTPOOSTP-RITPCOANSA-N 1 0 113.160 -0.412 10 30 ABEERO C#CC[C@@H](O)[C@@H](C)[NH2+]C 575497912 352392413 /nfs/dbraw/zinc/39/24/13/352392413.db2.gz 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N[NH+]=C(N)N[C@@H](CO)c1ccccc1 82955880 573326415 /nfs/dbraw/zinc/32/64/15/573326415.db2.gz ICFNRSXZHRAGJI-QMMMGPOBSA-N 1 0 194.238 -0.502 10 30 ABEERO C[C@H]1CCC[C@H]1NC(N)=[NH+]N 82955899 573326430 /nfs/dbraw/zinc/32/64/30/573326430.db2.gz ORAVELZZRBOCDO-NTSWFWBYSA-N 1 0 156.233 -0.047 10 30 ABEERO COC[C@@H](C)CNC(N)=[NH+]N 82955698 573326471 /nfs/dbraw/zinc/32/64/71/573326471.db2.gz ZPYGYDBFNFNEHH-YFKPBYRVSA-N 1 0 160.221 -0.953 10 30 ABEERO N[NH+]=C(N)NCCC(F)(F)F 82955886 573326496 /nfs/dbraw/zinc/32/64/96/573326496.db2.gz YDJMUYOMZVUKHY-UHFFFAOYSA-N 1 0 170.138 -0.283 10 30 ABEERO CSCCNC(N)=[NH+]N 82955968 573326524 /nfs/dbraw/zinc/32/65/24/573326524.db2.gz FCZHVSHSEQJNMQ-UHFFFAOYSA-N 1 0 148.235 -0.873 10 30 ABEERO C[C@H](Cn1ccnc1)NC(N)=[NH+]N 82955742 573326579 /nfs/dbraw/zinc/32/65/79/573326579.db2.gz YDBBXJYKIGNNQH-ZCFIWIBFSA-N 1 0 182.231 -0.950 10 30 ABEERO C[C@H](Cn1cccn1)NC(N)=[NH+]N 82955772 573326591 /nfs/dbraw/zinc/32/65/91/573326591.db2.gz ROKOVQTYXBFIRI-ZCFIWIBFSA-N 1 0 182.231 -0.950 10 30 ABEERO C[C@@H]1CN(C(N)=[NH+]N)CCCO1 82955831 573326688 /nfs/dbraw/zinc/32/66/88/573326688.db2.gz VRGCAWBQSKBXEV-ZCFIWIBFSA-N 1 0 172.232 -0.714 10 30 ABEERO N[NH+]=C(N)NCC1CCOCC1 82955943 573326741 /nfs/dbraw/zinc/32/67/41/573326741.db2.gz HHIPNMYJHPALKL-UHFFFAOYSA-N 1 0 172.232 -0.809 10 30 ABEERO C[C@@H]1C[C@H]1NC(N)=[NH+]N 82955785 573326803 /nfs/dbraw/zinc/32/68/03/573326803.db2.gz ITEMGBYRJPGXLN-QWWZWVQMSA-N 1 0 128.179 -0.827 10 30 ABEERO CC[C@H](C)N1CCN(C(N)=[NH+]N)CC1 82955812 573326857 /nfs/dbraw/zinc/32/68/57/573326857.db2.gz JLIRRHLBUSMNEL-QMMMGPOBSA-N 1 0 199.302 -0.409 10 30 ABEERO CC1(C)C[C@H]1NC(N)=[NH+]N 82955649 573326920 /nfs/dbraw/zinc/32/69/20/573326920.db2.gz JQZZDFZZKPIRBN-SCSAIBSYSA-N 1 0 142.206 -0.437 10 30 ABEERO N#Cc1cc(N[C@@H]2C[C@H]2[NH3+])ncn1 306920249 573326941 /nfs/dbraw/zinc/32/69/41/573326941.db2.gz FRLWLZWFLJRRKU-RNFRBKRXSA-N 1 0 175.195 -0.140 10 30 ABEERO CN(CC1CCC1)C(N)=[NH+]N 82955820 573326985 /nfs/dbraw/zinc/32/69/85/573326985.db2.gz SYGWHQGJVUDRJL-UHFFFAOYSA-N 1 0 156.233 -0.093 10 30 ABEERO N[NH+]=C(N)NCc1cscn1 82955948 573326992 /nfs/dbraw/zinc/32/69/92/573326992.db2.gz FRZOTGDQMPRFCX-UHFFFAOYSA-N 1 0 171.229 -0.579 10 30 ABEERO C[C@H]1C[C@H]1NC(N)=[NH+]N 82955786 573327034 /nfs/dbraw/zinc/32/70/34/573327034.db2.gz ITEMGBYRJPGXLN-IUYQGCFVSA-N 1 0 128.179 -0.827 10 30 ABEERO CC[C@@H](COC)NC(N)=[NH+]N 82956015 573327099 /nfs/dbraw/zinc/32/70/99/573327099.db2.gz SYQMIPUWARCVMR-YFKPBYRVSA-N 1 0 160.221 -0.811 10 30 ABEERO C[C@H](CC#N)N(C)C(N)=[NH+]N 82955885 573328583 /nfs/dbraw/zinc/32/85/83/573328583.db2.gz SRRGZTFOGAKFBR-RXMQYKEDSA-N 1 0 155.205 -0.591 10 30 ABEERO Cc1ncsc1CNC(N)=[NH+]N 82955900 573328631 /nfs/dbraw/zinc/32/86/31/573328631.db2.gz JZOQFYIUQYBLHY-UHFFFAOYSA-N 1 0 185.256 -0.270 10 30 ABEERO CSCCCNC(N)=[NH+]N 82955969 573328660 /nfs/dbraw/zinc/32/86/60/573328660.db2.gz WPIBEMTXIRIHTG-UHFFFAOYSA-N 1 0 162.262 -0.483 10 30 ABEERO C[C@@H]1CCC[C@H]1NC(N)=[NH+]N 82955898 573328688 /nfs/dbraw/zinc/32/86/88/573328688.db2.gz ORAVELZZRBOCDO-PHDIDXHHSA-N 1 0 156.233 -0.047 10 30 ABEERO CSC[C@@H](C)CNC(N)=[NH+]N 82955970 573328702 /nfs/dbraw/zinc/32/87/02/573328702.db2.gz QAGXIHRKYOTYQO-YFKPBYRVSA-N 1 0 176.289 -0.237 10 30 ABEERO N[NH+]=C(N)NC1CCC1 82955782 573328844 /nfs/dbraw/zinc/32/88/44/573328844.db2.gz ZPMMXGMNZZIHRL-UHFFFAOYSA-N 1 0 128.179 -0.683 10 30 ABEERO COc1cc(CNC(N)=[NH+]N)ccn1 82955852 573328910 /nfs/dbraw/zinc/32/89/10/573328910.db2.gz MBGGKXKOHNUDGV-UHFFFAOYSA-N 1 0 195.226 -0.632 10 30 ABEERO Cc1csc(CCNC(N)=[NH+]N)n1 82955888 573328960 /nfs/dbraw/zinc/32/89/60/573328960.db2.gz AOSRFLYICDDNRR-UHFFFAOYSA-N 1 0 199.283 -0.228 10 30 ABEERO N[NH+]=C(N)N[C@H]1COc2ccccc21 82955995 573329001 /nfs/dbraw/zinc/32/90/01/573329001.db2.gz NANDMDAMYKQVGN-ZETCQYMHSA-N 1 0 192.222 -0.102 10 30 ABEERO N[NH+]=C(N)N[C@H](CO)c1ccccc1 82955879 573329179 /nfs/dbraw/zinc/32/91/79/573329179.db2.gz ICFNRSXZHRAGJI-MRVPVSSYSA-N 1 0 194.238 -0.502 10 30 ABEERO CC(C)CN1CCN(C(N)=[NH+]N)CC1 82955813 573329219 /nfs/dbraw/zinc/32/92/19/573329219.db2.gz NNKKMQWVQVEWHA-UHFFFAOYSA-N 1 0 199.302 -0.552 10 30 ABEERO CC[C@@H]1CN(C(N)=[NH+]N)CCN1C 82955925 573329232 /nfs/dbraw/zinc/32/92/32/573329232.db2.gz JRQXYSJIJAWAHS-SSDOTTSWSA-N 1 0 185.275 -0.799 10 30 ABEERO CC#CCC[NH2+]C[C@H](O)C(=O)OCC 308550213 573329283 /nfs/dbraw/zinc/32/92/83/573329283.db2.gz XDSSVABETLZPKN-VIFPVBQESA-N 1 0 199.250 -0.087 10 30 ABEERO N[NH+]=C(N)N[C@@H]1COc2ccccc21 82955994 573329320 /nfs/dbraw/zinc/32/93/20/573329320.db2.gz NANDMDAMYKQVGN-SSDOTTSWSA-N 1 0 192.222 -0.102 10 30 ABEERO C[C@@H]1C[C@@H]1NC(N)=[NH+]N 82955783 573329362 /nfs/dbraw/zinc/32/93/62/573329362.db2.gz ITEMGBYRJPGXLN-DMTCNVIQSA-N 1 0 128.179 -0.827 10 30 ABEERO CCN(CC1CC1)C(N)=[NH+]N 82955966 573329479 /nfs/dbraw/zinc/32/94/79/573329479.db2.gz XMZGQNLJHLMJPZ-UHFFFAOYSA-N 1 0 156.233 -0.093 10 30 ABEERO CC[C@H](COC)NC(N)=[NH+]N 82956016 573329500 /nfs/dbraw/zinc/32/95/00/573329500.db2.gz SYQMIPUWARCVMR-RXMQYKEDSA-N 1 0 160.221 -0.811 10 30 ABEERO CC[C@@H](C)CNC(N)=[NH+]N 82955809 573329598 /nfs/dbraw/zinc/32/95/98/573329598.db2.gz SOGZYCKFZZFIEL-RXMQYKEDSA-N 1 0 144.222 -0.190 10 30 ABEERO C#CCC(=O)NC/C=C/C[NH3+] 236169722 573329616 /nfs/dbraw/zinc/32/96/16/573329616.db2.gz RVPISUJTBTZLHX-ONEGZZNKSA-N 1 0 152.197 -0.359 10 30 ABEERO CC#CCC[NH2+]C[C@@H](O)C(=O)OCC 308550212 573329711 /nfs/dbraw/zinc/32/97/11/573329711.db2.gz XDSSVABETLZPKN-SECBINFHSA-N 1 0 199.250 -0.087 10 30 ABEERO C[C@@H](CC#N)N(C)C(N)=[NH+]N 82955884 573329890 /nfs/dbraw/zinc/32/98/90/573329890.db2.gz SRRGZTFOGAKFBR-YFKPBYRVSA-N 1 0 155.205 -0.591 10 30 ABEERO C[C@@H]1CSCCN1C(N)=[NH+]N 82955982 573329922 /nfs/dbraw/zinc/32/99/22/573329922.db2.gz QOWMBTFTQASZAZ-RXMQYKEDSA-N 1 0 174.273 -0.388 10 30 ABEERO C[C@@H]1C[C@H]1CN(C)C(N)=[NH+]N 82955958 573329946 /nfs/dbraw/zinc/32/99/46/573329946.db2.gz WTRGCTKYQUCMBE-RITPCOANSA-N 1 0 156.233 -0.237 10 30 ABEERO N#Cc1cc(N[C@H]2C[C@@H]2[NH3+])ncn1 306920247 573331225 /nfs/dbraw/zinc/33/12/25/573331225.db2.gz FRLWLZWFLJRRKU-BQBZGAKWSA-N 1 0 175.195 -0.140 10 30 ABEERO C=CC(=O)C[NH3+] 117288098 573331693 /nfs/dbraw/zinc/33/16/93/573331693.db2.gz AGRFSBJEIUUUPT-UHFFFAOYSA-N 1 0 85.106 -0.300 10 30 ABEERO N#CCCNC(=O)[C@]1([NH3+])CCOC1 82963487 573337747 /nfs/dbraw/zinc/33/77/47/573337747.db2.gz UNUCDJKITVSQMW-QMMMGPOBSA-N 1 0 183.211 -0.866 10 30 ABEERO C[C@@H](CC#N)NC(=O)[C@]1([NH3+])CCOC1 82964065 573337939 /nfs/dbraw/zinc/33/79/39/573337939.db2.gz KJEPZTGPFCCGQQ-CBAPKCEASA-N 1 0 197.238 -0.477 10 30 ABEERO C#C[C@@H](C)[NH2+]CCO[C@H](C)C(N)=NO 308560701 573338071 /nfs/dbraw/zinc/33/80/71/573338071.db2.gz VXCCNVYNDHAALU-HTQZYQBOSA-N 1 0 199.254 -0.251 10 30 ABEERO C=C(CN1CC[NH+](C)CC1)C(=O)OC 258306084 573342242 /nfs/dbraw/zinc/34/22/42/573342242.db2.gz VBSUEQWXFPHFSE-UHFFFAOYSA-N 1 0 198.266 -0.037 10 30 ABEERO C=CC[C@@H](CO)CNC(=O)C1C[NH2+]C1 308888931 573342526 /nfs/dbraw/zinc/34/25/26/573342526.db2.gz VNOYGOUTDZWXDI-MRVPVSSYSA-N 1 0 198.266 -0.493 10 30 ABEERO C#CCC(=O)NCCC[NH3+] 236187972 573342590 /nfs/dbraw/zinc/34/25/90/573342590.db2.gz HMAWYUKYOQUTAB-UHFFFAOYSA-N 1 0 140.186 -0.525 10 30 ABEERO N#CC[C@@H]1C[NH2+]CCO1 107114670 573347544 /nfs/dbraw/zinc/34/75/44/573347544.db2.gz YRKZBSVDJPNZCS-ZCFIWIBFSA-N 1 0 126.159 -0.112 10 30 ABEERO CNC(NCCOC(C)(C)C)=[NH+]N 308556907 573347546 /nfs/dbraw/zinc/34/75/46/573347546.db2.gz WYLFRBHGLIICQK-UHFFFAOYSA-N 1 0 188.275 -0.160 10 30 ABEERO N#CCNC(=O)C[NH2+]C1CC=CC1 132907008 573347577 /nfs/dbraw/zinc/34/75/77/573347577.db2.gz FXJQQJDDMRFLRN-UHFFFAOYSA-N 1 0 179.223 -0.066 10 30 ABEERO C=CC[NH2+]CC(=O)N1CCC(=O)CC1 308556739 573348539 /nfs/dbraw/zinc/34/85/39/573348539.db2.gz ZUAVNZOBZQACOB-UHFFFAOYSA-N 1 0 196.250 -0.047 10 30 ABEERO C#CCN[C@H](C)C[NH3+] 78132722 573357643 /nfs/dbraw/zinc/35/76/43/573357643.db2.gz VRLJWRYUBNILKO-ZCFIWIBFSA-N 1 0 112.176 -0.444 10 30 ABEERO OCC#CC[C@@H]1CC[NH2+]C1 258298121 573357706 /nfs/dbraw/zinc/35/77/06/573357706.db2.gz UOHLCPVMPLJKMI-MRVPVSSYSA-N 1 0 139.198 -0.018 10 30 ABEERO CN(C)C[C@@H](O)C[NH2+]CCCC#N 717372210 573357727 /nfs/dbraw/zinc/35/77/27/573357727.db2.gz VLHNWKUVZYUHCZ-VIFPVBQESA-N 1 0 185.271 -0.198 10 30 ABEERO C[C@@H](CCO)[NH2+]CC(=O)NCCC#N 133004890 573361682 /nfs/dbraw/zinc/36/16/82/573361682.db2.gz VXQOVYZYHUQOMV-QMMMGPOBSA-N 1 0 199.254 -0.623 10 30 ABEERO C=CCNC(=[NH2+])NC[C@@H](C)CO 308368138 573362053 /nfs/dbraw/zinc/36/20/53/573362053.db2.gz JCADVDCUEODYTC-SSDOTTSWSA-N 1 0 171.244 -0.295 10 30 ABEERO CC#CC[NH2+]CCNC(=O)N(C)C 132980128 573362060 /nfs/dbraw/zinc/36/20/60/573362060.db2.gz DHCLAJDVKZXKDH-UHFFFAOYSA-N 1 0 183.255 -0.130 10 30 ABEERO C#CCON[C@@H](C)C[C@H]1COCC[NH2+]1 308562192 573362090 /nfs/dbraw/zinc/36/20/90/573362090.db2.gz FYQVOJHOMILEQA-UWVGGRQHSA-N 1 0 198.266 -0.092 10 30 ABEERO C=CCN(CC)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 133062586 573366430 /nfs/dbraw/zinc/36/64/30/573366430.db2.gz PFUDKHJZWINSFY-BDAKNGLRSA-N 1 0 198.266 -0.256 10 30 ABEERO C=CCNC(=[NH2+])NC[C@H](C)CO 308368143 573366745 /nfs/dbraw/zinc/36/67/45/573366745.db2.gz JCADVDCUEODYTC-ZETCQYMHSA-N 1 0 171.244 -0.295 10 30 ABEERO C(#C[C@@H]1CCOC1)CN1CC[NH2+]CC1 258321927 573370213 /nfs/dbraw/zinc/37/02/13/573370213.db2.gz WGGYQXBOKKNLNB-LLVKDONJSA-N 1 0 194.278 -0.069 10 30 ABEERO C=CCN(CC)C(=O)COCC[NH3+] 133060402 573370276 /nfs/dbraw/zinc/37/02/76/573370276.db2.gz RYERZMHMVZTKDY-UHFFFAOYSA-N 1 0 186.255 -0.004 10 30 ABEERO [NH3+]C[C@@H](CS)CCO 258322283 573370318 /nfs/dbraw/zinc/37/03/18/573370318.db2.gz XYDBEAOOZKZTJF-YFKPBYRVSA-N 1 0 135.232 -0.127 10 30 ABEERO C[C@H](C#N)CN(C)C(=O)[C@@H](C)[NH3+] 37823321 573370345 /nfs/dbraw/zinc/37/03/45/573370345.db2.gz KMDCNUJEUMCPTE-RNFRBKRXSA-N 1 0 169.228 -0.048 10 30 ABEERO COCCC#CCN1CC[NH2+]CC1 258320069 573370993 /nfs/dbraw/zinc/37/09/93/573370993.db2.gz WBVCMGGCVTUBMM-UHFFFAOYSA-N 1 0 182.267 -0.069 10 30 ABEERO CC#CC[NH2+]C[C@H](O)[C@@H](C)O 717377663 573371020 /nfs/dbraw/zinc/37/10/20/573371020.db2.gz VVIPHWGMLXGYMZ-SFYZADRCSA-N 1 0 157.213 -0.659 10 30 ABEERO C=C1CO[C@H](OC)[C@H](O)[C@@H]1[NH3+] 238373014 573379469 /nfs/dbraw/zinc/37/94/69/573379469.db2.gz LOJBKOSNFTUNMT-QYNIQEEDSA-N 1 0 159.185 -0.767 10 30 ABEERO N#Cc1cnnc(NC[C@H](O)C[NH3+])c1 306624533 573378774 /nfs/dbraw/zinc/37/87/74/573378774.db2.gz CGRDXVSVISCQAY-SSDOTTSWSA-N 1 0 193.210 -0.920 10 30 ABEERO N#Cc1cnnc(NC[C@@H](O)C[NH3+])c1 306624534 573378786 /nfs/dbraw/zinc/37/87/86/573378786.db2.gz CGRDXVSVISCQAY-ZETCQYMHSA-N 1 0 193.210 -0.920 10 30 ABEERO C=C[C@H](C)[C@H](O)[C@@H]([NH3+])CO 238374006 573378867 /nfs/dbraw/zinc/37/88/67/573378867.db2.gz GCCSSDXGFMIFFS-ACZMJKKPSA-N 1 0 145.202 -0.511 10 30 ABEERO N[NH+]=C(N)Nc1cccc(C(N)=O)c1 236194988 573379127 /nfs/dbraw/zinc/37/91/27/573379127.db2.gz RXXPPFJQLCLWQF-UHFFFAOYSA-N 1 0 193.210 -0.614 10 30 ABEERO C=CCC[NH2+]CCNC(N)=O 133119406 573379202 /nfs/dbraw/zinc/37/92/02/573379202.db2.gz BFVXWIFGLUCIID-UHFFFAOYSA-N 1 0 157.217 -0.180 10 30 ABEERO CCCCNC(NCCO)=[NH+]C 308377441 573379346 /nfs/dbraw/zinc/37/93/46/573379346.db2.gz OMBFFYFRYWDRFL-UHFFFAOYSA-N 1 0 173.260 -0.056 10 30 ABEERO C[C@H](C[NH3+])CN1CCC(=O)O1 258641227 573379729 /nfs/dbraw/zinc/37/97/29/573379729.db2.gz YUCQTUSJFGDWCP-ZCFIWIBFSA-N 1 0 158.201 -0.255 10 30 ABEERO N[NH+]=C(N)NC1Cc2ccccc2C1 236193791 573379991 /nfs/dbraw/zinc/37/99/91/573379991.db2.gz YYAYMICHZUFQHC-UHFFFAOYSA-N 1 0 190.250 -0.068 10 30 ABEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CCNC(N)=O 133189070 573384208 /nfs/dbraw/zinc/38/42/08/573384208.db2.gz KNOGAGJUCPMUAR-YUMQZZPRSA-N 1 0 196.254 -0.063 10 30 ABEERO N#C[C@H]1CCC[C@H]1[NH2+]CCNC(N)=O 133188586 573384294 /nfs/dbraw/zinc/38/42/94/573384294.db2.gz KNOGAGJUCPMUAR-HTQZYQBOSA-N 1 0 196.254 -0.063 10 30 ABEERO C[C@H](NC(N)=[NH+]N)C1CCC1 124235721 573384432 /nfs/dbraw/zinc/38/44/32/573384432.db2.gz USIUMRNNXIDTKJ-YFKPBYRVSA-N 1 0 156.233 -0.047 10 30 ABEERO C[C@@H]([NH3+])[C@@H](C)OS(C)(=O)=O 238376192 573389007 /nfs/dbraw/zinc/38/90/07/573389007.db2.gz 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C=CCCOCC(=O)N[C@H]1C[C@H]1[NH3+] 308521917 573241002 /nfs/dbraw/zinc/24/10/02/573241002.db2.gz PEAACNYUAVLPFN-SFYZADRCSA-N 1 0 184.239 -0.205 10 30 ABEERO C=CCCOCC(=O)N[C@@H]1C[C@@H]1[NH3+] 308521916 573242119 /nfs/dbraw/zinc/24/21/19/573242119.db2.gz PEAACNYUAVLPFN-JGVFFNPUSA-N 1 0 184.239 -0.205 10 30 ABEERO C[NH2+]C[C@@H](C)C(=O)NCC#N 86067977 573242176 /nfs/dbraw/zinc/24/21/76/573242176.db2.gz DMFFYCFMSGAGPZ-ZCFIWIBFSA-N 1 0 155.201 -0.518 10 30 ABEERO C[C@H](CC#N)NC(C)(CO)CO 129165691 573242673 /nfs/dbraw/zinc/24/26/73/573242673.db2.gz JVGMPTLIWFDYEE-SSDOTTSWSA-N 1 0 172.228 -0.379 10 30 ABEERO C=C(C[NH3+])Cn1nc(C)n(C)c1=O 642830047 573243054 /nfs/dbraw/zinc/24/30/54/573243054.db2.gz HGLUKNKTGHUYQV-UHFFFAOYSA-N 1 0 182.227 -0.595 10 30 ABEERO C#CC[NH2+]CC(=O)NC(=O)NC1CC1 308520903 573243118 /nfs/dbraw/zinc/24/31/18/573243118.db2.gz SDNABIUDDOUBIY-UHFFFAOYSA-N 1 0 195.222 -0.803 10 30 ABEERO C[C@@H](CC#N)NC(C)(CO)CO 129165479 573245719 /nfs/dbraw/zinc/24/57/19/573245719.db2.gz JVGMPTLIWFDYEE-ZETCQYMHSA-N 1 0 172.228 -0.379 10 30 ABEERO C=C(C)[C@@H](O)C[NH3+] 86059297 573245875 /nfs/dbraw/zinc/24/58/75/573245875.db2.gz NTKSLCGTSLOBPT-YFKPBYRVSA-N 1 0 101.149 -0.118 10 30 ABEERO N#CCC[NH2+][C@@H]1CCCN(CCO)C1 308523878 573245895 /nfs/dbraw/zinc/24/58/95/573245895.db2.gz WGIWDLOLYSCNKJ-SNVBAGLBSA-N 1 0 197.282 -0.054 10 30 ABEERO CN1C[C@@H]([NH3+])[C@@H](CC=O)C1 259392289 573249204 /nfs/dbraw/zinc/24/92/04/573249204.db2.gz RNJRQIOVECPACE-NKWVEPMBSA-N 1 0 142.202 -0.536 10 30 ABEERO C=CCN(C)S(=O)(=O)[C@H](C)C[NH3+] 132225738 573249372 /nfs/dbraw/zinc/24/93/72/573249372.db2.gz KFNPGODNFMRAQL-SSDOTTSWSA-N 1 0 192.284 -0.219 10 30 ABEERO C#C[C@H](C)OC(=O)[C@H]1OCC[C@@H]1C[NH3+] 715136800 573249769 /nfs/dbraw/zinc/24/97/69/573249769.db2.gz NENVSTFTALIHAA-YIZRAAEISA-N 1 0 197.234 -0.085 10 30 ABEERO C=C(C[C@H](N)C(=O)OC)C(=O)OC 116144779 573249774 /nfs/dbraw/zinc/24/97/74/573249774.db2.gz OBDZJJPETILDCB-LURJTMIESA-N 1 0 187.195 -0.394 10 30 ABEERO C#C[C@H](C)OC(=O)[C@H]1OCC[C@H]1C[NH3+] 715136794 573250995 /nfs/dbraw/zinc/25/09/95/573250995.db2.gz NENVSTFTALIHAA-CIUDSAMLSA-N 1 0 197.234 -0.085 10 30 ABEERO C=CCNC(=O)C[C@H]1CN(C)CC[NH2+]1 258613432 573255483 /nfs/dbraw/zinc/25/54/83/573255483.db2.gz BJYFONFHVCBHLR-VIFPVBQESA-N 1 0 197.282 -0.418 10 30 ABEERO CN(CC[NH3+])c1ccc(C#N)nn1 306872205 573256321 /nfs/dbraw/zinc/25/63/21/573256321.db2.gz ZUPYUYBBYBKRBX-UHFFFAOYSA-N 1 0 177.211 -0.257 10 30 ABEERO C[NH+](C)CCN1C(=O)COC[C@@H]1C#N 259397417 573257797 /nfs/dbraw/zinc/25/77/97/573257797.db2.gz RGMASYDPAHOFFA-QMMMGPOBSA-N 1 0 197.238 -0.701 10 30 ABEERO C[NH+](C)C[C@H]1CN=C(NC#N)O1 238326705 573259997 /nfs/dbraw/zinc/25/99/97/573259997.db2.gz RUEQZONLFYVLBT-ZCFIWIBFSA-N 1 0 168.200 -0.627 10 30 ABEERO C[C@](O)(C[NH2+]CC(N)=NO)C1CC1 308332632 573261267 /nfs/dbraw/zinc/26/12/67/573261267.db2.gz LSDFQLMCZZUNQT-QMMMGPOBSA-N 1 0 187.243 -0.517 10 30 ABEERO C=C(C)[C@@H]([NH2+]CCOC)C(N)=O 158887760 573273240 /nfs/dbraw/zinc/27/32/40/573273240.db2.gz ANFLSEYSUGMKBA-SSDOTTSWSA-N 1 0 172.228 -0.348 10 30 ABEERO C=C(C)[C@H]([NH2+]CCOC)C(N)=O 158887634 573279105 /nfs/dbraw/zinc/27/91/05/573279105.db2.gz ANFLSEYSUGMKBA-ZETCQYMHSA-N 1 0 172.228 -0.348 10 30 ABEERO C#CCN1C[C@H](C(=O)OC)[C@@H]([NH3+])C1 238332357 573281218 /nfs/dbraw/zinc/28/12/18/573281218.db2.gz PDTNTJOMIODPOA-YUMQZZPRSA-N 1 0 182.223 -0.948 10 30 ABEERO O=C[C@@H](O)[C@@H]1CCC[NH2+]1 116394006 573281283 /nfs/dbraw/zinc/28/12/83/573281283.db2.gz RNQFFUHANHQISW-NTSWFWBYSA-N 1 0 129.159 -0.702 10 30 ABEERO CNC(NC1CC1)=[NH+]N 116479379 573283605 /nfs/dbraw/zinc/28/36/05/573283605.db2.gz AWFRMOGBJLLIFB-UHFFFAOYSA-N 1 0 128.179 -0.813 10 30 ABEERO Cc1nccn1CC[NH2+]CC(N)=NO 308537627 573284766 /nfs/dbraw/zinc/28/47/66/573284766.db2.gz MSXOQLBUQSIQPL-UHFFFAOYSA-N 1 0 197.242 -0.472 10 30 ABEERO C#CCC(CC#C)[NH2+][C@H]1CCNC1=O 308533327 573285534 /nfs/dbraw/zinc/28/55/34/573285534.db2.gz COODKLSLDOCORY-JTQLQIEISA-N 1 0 190.246 -0.120 10 30 ABEERO N#Cc1cnc(N2CC[NH2+]CC2)o1 259402742 573286358 /nfs/dbraw/zinc/28/63/58/573286358.db2.gz BPTYDFHCEQQWME-UHFFFAOYSA-N 1 0 178.195 -0.044 10 30 ABEERO C=CC[NH2+]CC[C@H]([NH3+])C(=O)[O-] 258620796 573290602 /nfs/dbraw/zinc/29/06/02/573290602.db2.gz JMEUNRAROBNTOP-LURJTMIESA-N 1 0 158.201 -0.436 10 30 ABEERO C[NH2+]CC#C[C@H]1CCS(=O)(=O)C1 258283972 573296991 /nfs/dbraw/zinc/29/69/91/573296991.db2.gz STEKDPGGGZEZQF-QMMMGPOBSA-N 1 0 187.264 -0.356 10 30 ABEERO CO/N=C1/CC[C@H]([NH3+])[C@H](N)C1 238336634 573297804 /nfs/dbraw/zinc/29/78/04/573297804.db2.gz JSSVHTLDUMZBDY-VEAJPMQASA-N 1 0 157.217 -0.173 10 30 ABEERO C#CCOCC[NH2+][C@H]1CCCNC1=O 308545607 573308083 /nfs/dbraw/zinc/30/80/83/573308083.db2.gz OOZPGWVZRADMCC-VIFPVBQESA-N 1 0 196.250 -0.496 10 30 ABEERO C#CCC[NH2+]CCO[C@@H](C)C(N)=NO 308543887 573308512 /nfs/dbraw/zinc/30/85/12/573308512.db2.gz NKPMKAICVIMJFC-QMMMGPOBSA-N 1 0 199.254 -0.249 10 30 ABEERO C#CCOCC[NH2+][C@@H]1CCCNC1=O 308545603 573310072 /nfs/dbraw/zinc/31/00/72/573310072.db2.gz OOZPGWVZRADMCC-SECBINFHSA-N 1 0 196.250 -0.496 10 30 ABEERO C[C@](C#N)(CCCO)N1CC[NH2+]CC1 308546904 573311764 /nfs/dbraw/zinc/31/17/64/573311764.db2.gz OHBUQRFZNRRASZ-SNVBAGLBSA-N 1 0 197.282 -0.054 10 30 ABEERO CC[C@H]1CN(C(N)=[NH+]N)CCO1 82955197 573323626 /nfs/dbraw/zinc/32/36/26/573323626.db2.gz ZFLXOJROUYFRET-LURJTMIESA-N 1 0 172.232 -0.714 10 30 ABEERO CC[N@@H+]1CCC[C@@H]1CNC(N)N=N 82955445 573323744 /nfs/dbraw/zinc/32/37/44/573323744.db2.gz SFGNXBDSPPDVFO-SSDOTTSWSA-N 1 0 185.275 -0.751 10 30 ABEERO CN(Cc1ccncc1)C(N)=[NH+]N 82955199 573323841 /nfs/dbraw/zinc/32/38/41/573323841.db2.gz JEIIITIEKORUPM-UHFFFAOYSA-N 1 0 179.227 -0.298 10 30 ABEERO CC[N@@H+]1CC[C@H](CNC(N)N=N)C1 82955507 573323881 /nfs/dbraw/zinc/32/38/81/573323881.db2.gz WDKPSSKHUSDAAL-SSDOTTSWSA-N 1 0 185.275 -0.894 10 30 ABEERO CC[C@H](C)N(C)C(N)=[NH+]N 82955180 573323908 /nfs/dbraw/zinc/32/39/08/573323908.db2.gz XMQMBWQHWNWLEK-YFKPBYRVSA-N 1 0 144.222 -0.095 10 30 ABEERO COC1CCN(C(N)=[NH+]N)CC1 82955188 573323932 /nfs/dbraw/zinc/32/39/32/573323932.db2.gz ZEKDCAAPBOJLPD-UHFFFAOYSA-N 1 0 172.232 -0.714 10 30 ABEERO C[C@H](NC(N)=[NH+]N)c1ccncc1 82955473 573324005 /nfs/dbraw/zinc/32/40/05/573324005.db2.gz PBQMADOWRLYBJM-LURJTMIESA-N 1 0 179.227 -0.079 10 30 ABEERO CC1CCN(C(N)=[NH+]N)CC1 82955142 573324028 /nfs/dbraw/zinc/32/40/28/573324028.db2.gz NWFHRDADOFQHSB-UHFFFAOYSA-N 1 0 156.233 -0.093 10 30 ABEERO CC(C)CCNC(N)=[NH+]N 82955433 573324035 /nfs/dbraw/zinc/32/40/35/573324035.db2.gz DPYSWVBKZLEYRI-UHFFFAOYSA-N 1 0 144.222 -0.190 10 30 ABEERO CN(Cc1cscn1)C(N)=[NH+]N 82955351 573324068 /nfs/dbraw/zinc/32/40/68/573324068.db2.gz XRRJNWMGKKVSIA-UHFFFAOYSA-N 1 0 185.256 -0.237 10 30 ABEERO CN(CC(F)(F)F)C(N)=[NH+]N 82955228 573324099 /nfs/dbraw/zinc/32/40/99/573324099.db2.gz IXCYEXXZMFAKGE-UHFFFAOYSA-N 1 0 170.138 -0.331 10 30 ABEERO CC[C@@H](C)N1CCN(C(N)=[NH+]N)CC1 82955811 573327858 /nfs/dbraw/zinc/32/78/58/573327858.db2.gz JLIRRHLBUSMNEL-MRVPVSSYSA-N 1 0 199.302 -0.409 10 30 ABEERO Cc1cccnc1CNC(N)=[NH+]N 82955908 573327872 /nfs/dbraw/zinc/32/78/72/573327872.db2.gz NWEJRSRAYDZSEI-UHFFFAOYSA-N 1 0 179.227 -0.332 10 30 ABEERO C[C@@H]1C[C@@H]1CN(C)C(N)=[NH+]N 82955956 573327904 /nfs/dbraw/zinc/32/79/04/573327904.db2.gz WTRGCTKYQUCMBE-PHDIDXHHSA-N 1 0 156.233 -0.237 10 30 ABEERO COc1ccc(CNC(N)=[NH+]N)cn1 82955853 573327931 /nfs/dbraw/zinc/32/79/31/573327931.db2.gz SKTIETJMDUMSMT-UHFFFAOYSA-N 1 0 195.226 -0.632 10 30 ABEERO Cc1cc(CNC(N)=[NH+]N)on1 82955737 573328016 /nfs/dbraw/zinc/32/80/16/573328016.db2.gz VNROPKSXBXWHEQ-UHFFFAOYSA-N 1 0 169.188 -0.739 10 30 ABEERO CCN1CCN(C(N)=[NH+]N)C[C@H]1C 82955924 573328088 /nfs/dbraw/zinc/32/80/88/573328088.db2.gz ZODPWRVCJRMGSI-SSDOTTSWSA-N 1 0 185.275 -0.799 10 30 ABEERO CN(CC1CCOCC1)C(N)=[NH+]N 82955942 573328155 /nfs/dbraw/zinc/32/81/55/573328155.db2.gz MNNGKFSUHPHTHN-UHFFFAOYSA-N 1 0 186.259 -0.467 10 30 ABEERO CC[C@H](C)CNC(N)=[NH+]N 82955810 573328211 /nfs/dbraw/zinc/32/82/11/573328211.db2.gz SOGZYCKFZZFIEL-YFKPBYRVSA-N 1 0 144.222 -0.190 10 30 ABEERO C[C@H]1C[C@@H]1CN(C)C(N)=[NH+]N 82955957 573328225 /nfs/dbraw/zinc/32/82/25/573328225.db2.gz WTRGCTKYQUCMBE-NTSWFWBYSA-N 1 0 156.233 -0.237 10 30 ABEERO C#CCCCNC(=O)[C@@H]1[C@H]2C[NH2+]C[C@H]21 308859998 573328250 /nfs/dbraw/zinc/32/82/50/573328250.db2.gz ZUOPPFPFDIPWRP-MYJAWHEDSA-N 1 0 192.262 -0.019 10 30 ABEERO N[NH+]=C(N)NCCc1nccs1 82955889 573328305 /nfs/dbraw/zinc/32/83/05/573328305.db2.gz PZLYVLVUTYRVJZ-UHFFFAOYSA-N 1 0 185.256 -0.536 10 30 ABEERO C[C@H]1C[C@H]1CN(C)C(N)=[NH+]N 82955959 573328321 /nfs/dbraw/zinc/32/83/21/573328321.db2.gz WTRGCTKYQUCMBE-WDSKDSINSA-N 1 0 156.233 -0.237 10 30 ABEERO CN(C[C@@H]1CCCOC1)C(N)=[NH+]N 82955940 573328334 /nfs/dbraw/zinc/32/83/34/573328334.db2.gz YVDFRNHHKBALDB-ZETCQYMHSA-N 1 0 186.259 -0.467 10 30 ABEERO CCOC[C@@H](C)NC(N)=[NH+]N 82955668 573328424 /nfs/dbraw/zinc/32/84/24/573328424.db2.gz HKTHNKCZJUHJFR-RXMQYKEDSA-N 1 0 160.221 -0.811 10 30 ABEERO Cc1ccc(CNC(N)=[NH+]N)cn1 82955851 573328439 /nfs/dbraw/zinc/32/84/39/573328439.db2.gz XIUTVELTROKLCU-UHFFFAOYSA-N 1 0 179.227 -0.332 10 30 ABEERO COC[C@H](C)CNC(N)=[NH+]N 82955699 573328459 /nfs/dbraw/zinc/32/84/59/573328459.db2.gz ZPYGYDBFNFNEHH-RXMQYKEDSA-N 1 0 160.221 -0.953 10 30 ABEERO C[C@H]1CN(C(N)=[NH+]N)CCCO1 82955832 573328478 /nfs/dbraw/zinc/32/84/78/573328478.db2.gz VRGCAWBQSKBXEV-LURJTMIESA-N 1 0 172.232 -0.714 10 30 ABEERO NC(=[NH2+])N=NC[C@@H]1CCOC1 214546727 573331110 /nfs/dbraw/zinc/33/11/10/573331110.db2.gz LKAFYLCLHZQJDK-OCSNJMNKSA-N 1 0 156.189 -0.718 10 30 ABEERO N[NH+]=C(N)NCC[C@H]1CCOC1 236165069 573333363 /nfs/dbraw/zinc/33/33/63/573333363.db2.gz QDJPRKGALPPXMB-LURJTMIESA-N 1 0 172.232 -0.809 10 30 ABEERO O=CC[C@H]1CC[NH2+]C[C@H]1O 259420575 573333377 /nfs/dbraw/zinc/33/33/77/573333377.db2.gz SSWSFVRJPORKCU-RNFRBKRXSA-N 1 0 143.186 -0.454 10 30 ABEERO C[C@H](C#N)CNC(=O)[C@@]1([NH3+])CCOC1 82964125 573339101 /nfs/dbraw/zinc/33/91/01/573339101.db2.gz WKIFMIBBQXTLHC-VXNVDRBHSA-N 1 0 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/nfs/dbraw/zinc/18/56/64/572185664.db2.gz XXBOANCKBGUDKO-UHFFFAOYSA-N 1 0 152.288 -0.498 10 30 ABEERO C=C(Cl)CN[C@H](C[NH3+])C(=O)OC 300966800 572186573 /nfs/dbraw/zinc/18/65/73/572186573.db2.gz GTZJVIAQZGRZSX-ZCFIWIBFSA-N 1 0 192.646 -0.171 10 30 ABEERO C[C@H]1C[N@H+](CC/C(N)=N/O)CCO1 19485734 572186745 /nfs/dbraw/zinc/18/67/45/572186745.db2.gz FCBADJWRXZEUOI-ZETCQYMHSA-N 1 0 187.243 -0.156 10 30 ABEERO N#C[C@@H]1CS[C@@H]2C[C@@H]([NH3+])C(=O)N12 35874602 572186835 /nfs/dbraw/zinc/18/68/35/572186835.db2.gz TWOWDZYZUGVKFR-HSUXUTPPSA-N 1 0 183.236 -0.489 10 30 ABEERO C[C@@H]1C[N@H+](CC/C(N)=N/O)CCO1 19485733 572186888 /nfs/dbraw/zinc/18/68/88/572186888.db2.gz FCBADJWRXZEUOI-SSDOTTSWSA-N 1 0 187.243 -0.156 10 30 ABEERO C=C(Cl)CN[C@@H](C[NH3+])C(=O)OC 300965951 572187502 /nfs/dbraw/zinc/18/75/02/572187502.db2.gz GTZJVIAQZGRZSX-LURJTMIESA-N 1 0 192.646 -0.171 10 30 ABEERO C=CCN(CCO)[C@@H](C)C[NH3+] 220215258 572189288 /nfs/dbraw/zinc/18/92/88/572189288.db2.gz FUZRGDVHYGFZIW-QMMMGPOBSA-N 1 0 158.245 -0.186 10 30 ABEERO C#CC[C@@H]([NH3+])C(=O)N1CC[C@@H](OC)C1 234820778 572190372 /nfs/dbraw/zinc/19/03/72/572190372.db2.gz LUXSOMYFJBVATL-RKDXNWHRSA-N 1 0 196.250 -0.416 10 30 ABEERO C#C[C@H]([NH2+]C[C@@H](O)CO)C(C)C 300969967 572191054 /nfs/dbraw/zinc/19/10/54/572191054.db2.gz RZCOWFYKYVLMLL-BDAKNGLRSA-N 1 0 171.240 -0.413 10 30 ABEERO C#CCC[NH2+]CC(=O)NCCOC 70191132 572191750 /nfs/dbraw/zinc/19/17/50/572191750.db2.gz NNLOUVSUJMPZSC-UHFFFAOYSA-N 1 0 184.239 -0.638 10 30 ABEERO C#CCC[NH2+]CC(=O)N(C)C 70191107 572191857 /nfs/dbraw/zinc/19/18/57/572191857.db2.gz FVIWSCSGTIKSEH-UHFFFAOYSA-N 1 0 154.213 -0.313 10 30 ABEERO C#C[C@H]([NH2+]C[C@H](O)CO)C(C)C 300969971 572192020 /nfs/dbraw/zinc/19/20/20/572192020.db2.gz RZCOWFYKYVLMLL-IUCAKERBSA-N 1 0 171.240 -0.413 10 30 ABEERO C#CCC[NH2+]CC(=O)NCC 70191109 572192043 /nfs/dbraw/zinc/19/20/43/572192043.db2.gz QHCRSDZQRLASPY-UHFFFAOYSA-N 1 0 154.213 -0.265 10 30 ABEERO C#CC(=O)N[C@H](C)[C@@H]1CC[NH2+]C1 687792820 572192101 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192.222 -0.291 10 30 ABEERO C#CC[N@H+]1C[C@H](C)[C@H](O)C1 307211043 572423379 /nfs/dbraw/zinc/42/33/79/572423379.db2.gz SCCJCVJRKPHSHB-JGVFFNPUSA-N 1 0 139.198 -0.068 10 30 ABEERO C=CCNC(=O)[C@@H]1CC12C[NH2+]C2 307271323 572423447 /nfs/dbraw/zinc/42/34/47/572423447.db2.gz IOOGUKNNJMUZCV-ZETCQYMHSA-N 1 0 166.224 -0.102 10 30 ABEERO N#CCC1(C[NH2+]CC(N)=O)CC1 83853706 572424780 /nfs/dbraw/zinc/42/47/80/572424780.db2.gz UINDEQJFRZLNCB-UHFFFAOYSA-N 1 0 167.212 -0.245 10 30 ABEERO CC[C@@H](CCO)CNC(N)=[NH+]N 87370808 572425436 /nfs/dbraw/zinc/42/54/36/572425436.db2.gz LNCXAQGJOTXFSK-LURJTMIESA-N 1 0 174.248 -0.827 10 30 ABEERO CC[C@H](CCO)CNC(N)=[NH+]N 87370810 572425917 /nfs/dbraw/zinc/42/59/17/572425917.db2.gz LNCXAQGJOTXFSK-ZCFIWIBFSA-N 1 0 174.248 -0.827 10 30 ABEERO C#CCNC(=O)[C@@H]([NH3+])[C@@H]1CCCO1 307264073 572426598 /nfs/dbraw/zinc/42/65/98/572426598.db2.gz WYDNJANDSCLVPR-YUMQZZPRSA-N 1 0 182.223 -0.758 10 30 ABEERO CC(=NNC(N)=[NH2+])c1cn(C)nc1C 88329432 572426681 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/nfs/dbraw/zinc/68/92/97/572689297.db2.gz KFEHOJAJKSPEGU-JGVFFNPUSA-N 1 0 166.224 -0.124 10 30 ABEERO CC#C[C@](C)(O)COCC[NH3+] 307656384 572689630 /nfs/dbraw/zinc/68/96/30/572689630.db2.gz QFAFHKPHJUVRJE-QMMMGPOBSA-N 1 0 157.213 -0.264 10 30 ABEERO C#CC[C@@H](C)[NH2+][C@H]1CCNC1=O 306529267 572690043 /nfs/dbraw/zinc/69/00/43/572690043.db2.gz FNDQBHMYCFFMMU-SFYZADRCSA-N 1 0 166.224 -0.124 10 30 ABEERO C[C@@H]1C[C@H]([NH2+]C/C(N)=N/O)CCO1 235307856 572690478 /nfs/dbraw/zinc/69/04/78/572690478.db2.gz GQULALKFOLPXJR-RNFRBKRXSA-N 1 0 187.243 -0.110 10 30 ABEERO C=C(C)CON=C(N)NC(N)=[NH2+] 307608818 572690387 /nfs/dbraw/zinc/69/03/87/572690387.db2.gz FFVDRCIYQWMUTE-UHFFFAOYSA-N 1 0 171.204 -0.498 10 30 ABEERO C=CCC(=O)N1CC[NH2+]C[C@H](O)C1 307609217 572692611 /nfs/dbraw/zinc/69/26/11/572692611.db2.gz FBZPQTFDDHIRTI-QMMMGPOBSA-N 1 0 184.239 -0.645 10 30 ABEERO CC#CCCNC(=O)[C@@H]([NH3+])COC 125793798 572691218 /nfs/dbraw/zinc/69/12/18/572691218.db2.gz OIKOXSZPUWWBMJ-QMMMGPOBSA-N 1 0 184.239 -0.510 10 30 ABEERO C#CC[C@@H]1C(=O)O[C@@H]2CC[NH2+][C@H]12 306546003 572691689 /nfs/dbraw/zinc/69/16/89/572691689.db2.gz GVZCGDGRJKVNTR-XLPZGREQSA-N 1 0 165.192 -0.087 10 30 ABEERO C#C[C@H](C)N[C@@H](C[NH3+])[C@H]1CCOC1 253152819 572691694 /nfs/dbraw/zinc/69/16/94/572691694.db2.gz KCLCBSQJIUYZBH-GUBZILKMSA-N 1 0 182.267 -0.039 10 30 ABEERO C#C[C@H](C)N[C@H](C[NH3+])[C@H]1CCOC1 253152820 572692180 /nfs/dbraw/zinc/69/21/80/572692180.db2.gz KCLCBSQJIUYZBH-LPEHRKFASA-N 1 0 182.267 -0.039 10 30 ABEERO C=C[C@H](C)[NH+]1CCC(O)(C(N)=O)CC1 306555098 572692882 /nfs/dbraw/zinc/69/28/82/572692882.db2.gz FWFAYIYURMVDNJ-QMMMGPOBSA-N 1 0 198.266 -0.127 10 30 ABEERO C=CC[C@@H]([NH3+])Cc1nnn(C)n1 236163093 572692982 /nfs/dbraw/zinc/69/29/82/572692982.db2.gz QVKZDFJYRZQVHU-ZCFIWIBFSA-N 1 0 167.216 -0.344 10 30 ABEERO C#CC[C@H](O)[C@@H]([NH3+])[C@@H](O)C=C 307655555 572693839 /nfs/dbraw/zinc/69/38/39/572693839.db2.gz OVFIYGIJOGFGMQ-FXQIFTODSA-N 1 0 155.197 -0.755 10 30 ABEERO C=CC[C@@H]([NH3+])C(=O)N(C)O 306571247 572694934 /nfs/dbraw/zinc/69/49/34/572694934.db2.gz AGTJPZRQQSSROX-RXMQYKEDSA-N 1 0 144.174 -0.263 10 30 ABEERO C#CC[N@@H+]1C[C@@H](O)C[C@@H](O)C1 306527280 572696585 /nfs/dbraw/zinc/69/65/85/572696585.db2.gz WXJHOJUDHYTFOI-OCAPTIKFSA-N 1 0 155.197 -0.953 10 30 ABEERO C#CCC[N@@H+](C)[C@H](C)C(N)=O 307628011 572695353 /nfs/dbraw/zinc/69/53/53/572695353.db2.gz SCELPNHADCFIQF-SSDOTTSWSA-N 1 0 154.213 -0.185 10 30 ABEERO C#CCN[C@H](C[NH3+])c1cncn1C 85170163 572696850 /nfs/dbraw/zinc/69/68/50/572696850.db2.gz IRJUEZJLWGUKAB-MRVPVSSYSA-N 1 0 178.239 -0.357 10 30 ABEERO C=C[C@@H](CO)[NH2+][C@@H]1CCOC1 307618731 572696429 /nfs/dbraw/zinc/69/64/29/572696429.db2.gz UICFVPCATPMOFR-JGVFFNPUSA-N 1 0 157.213 -0.088 10 30 ABEERO C#CCN[C@H](C[NH3+])COC 307623081 572696164 /nfs/dbraw/zinc/69/61/64/572696164.db2.gz QNOSJTJQJCRQBA-SSDOTTSWSA-N 1 0 142.202 -0.817 10 30 ABEERO C#CCN1CC[NH+](C[C@@H](C)O)CC1 306588406 572696321 /nfs/dbraw/zinc/69/63/21/572696321.db2.gz NJJUOZFFHQHLBR-SNVBAGLBSA-N 1 0 182.267 -0.382 10 30 ABEERO C#CCC(=O)[C@](C)([NH3+])COC 307678220 572696660 /nfs/dbraw/zinc/69/66/60/572696660.db2.gz NVBNIGZZQYYCAT-MRVPVSSYSA-N 1 0 155.197 -0.057 10 30 ABEERO N[NH+]=C(N)NCCOCC(F)F 236164696 572697129 /nfs/dbraw/zinc/69/71/29/572697129.db2.gz YECSFWNXLCAHHT-UHFFFAOYSA-N 1 0 182.174 -0.954 10 30 ABEERO CC#CC(=O)N1CC([NH+](C)C)C1 307684727 572697152 /nfs/dbraw/zinc/69/71/52/572697152.db2.gz WICSKKOIAGDRAC-UHFFFAOYSA-N 1 0 166.224 -0.218 10 30 ABEERO C#C[C@](C)(CC)[NH2+]CC(N)=O 307674862 572697431 /nfs/dbraw/zinc/69/74/31/572697431.db2.gz DUPGOHINFLMKIE-MRVPVSSYSA-N 1 0 154.213 -0.137 10 30 ABEERO C#CCN[C@@H](C[NH3+])c1cncn1C 85170166 572697577 /nfs/dbraw/zinc/69/75/77/572697577.db2.gz IRJUEZJLWGUKAB-QMMMGPOBSA-N 1 0 178.239 -0.357 10 30 ABEERO CCOC(=O)[C@H]1C[NH2+]CC1=NO 307871901 572698264 /nfs/dbraw/zinc/69/82/64/572698264.db2.gz MOJPMTAMNWQHOO-YFKPBYRVSA-N 1 0 172.184 -0.401 10 30 ABEERO N[NH+]=C(N)NCCCCCCO 236164295 572698467 /nfs/dbraw/zinc/69/84/67/572698467.db2.gz UHBRKTGLMWEAKL-UHFFFAOYSA-N 1 0 174.248 -0.683 10 30 ABEERO N[NH+]=C(N)NCCCOCC1CC1 236164565 572698602 /nfs/dbraw/zinc/69/86/02/572698602.db2.gz MJKOVDZBXPMWHH-UHFFFAOYSA-N 1 0 186.259 -0.419 10 30 ABEERO CCOC(=O)[C@@H]1C[NH2+]CC1=NO 307871893 572698643 /nfs/dbraw/zinc/69/86/43/572698643.db2.gz MOJPMTAMNWQHOO-RXMQYKEDSA-N 1 0 172.184 -0.401 10 30 ABEERO N[NH+]=C(N)NCCOCC1CC1 236164823 572698720 /nfs/dbraw/zinc/69/87/20/572698720.db2.gz IKJVBEBZYWHGKR-UHFFFAOYSA-N 1 0 172.232 -0.809 10 30 ABEERO CN(C/C(N)=N/O)[C@@H]1CCOC1 70543082 572698907 /nfs/dbraw/zinc/69/89/07/572698907.db2.gz AYOWJZRMCWFTLT-ZCFIWIBFSA-N 1 0 173.216 -0.547 10 30 ABEERO C=CC[N@@H+](CCO)[C@@H]1C[C@@H]1CO 308095988 572699080 /nfs/dbraw/zinc/69/90/80/572699080.db2.gz YRIKOCODWURPAI-RKDXNWHRSA-N 1 0 171.240 -0.153 10 30 ABEERO CN(C/C(N)=N/O)[C@H]1CCOC1 70543083 572699521 /nfs/dbraw/zinc/69/95/21/572699521.db2.gz AYOWJZRMCWFTLT-LURJTMIESA-N 1 0 173.216 -0.547 10 30 ABEERO C=CCC(=O)NCC1C[NH2+]C1 307648045 572699603 /nfs/dbraw/zinc/69/96/03/572699603.db2.gz DLIQSDSIZQEXRC-UHFFFAOYSA-N 1 0 154.213 -0.102 10 30 ABEERO C=CC[N@@H+](CCO)[C@H]1C[C@@H]1CO 308095985 572701160 /nfs/dbraw/zinc/70/11/60/572701160.db2.gz YRIKOCODWURPAI-BDAKNGLRSA-N 1 0 171.240 -0.153 10 30 ABEERO C=C[C@@](C)(C[NH3+])Cc1nnn(C)n1 236167922 572701028 /nfs/dbraw/zinc/70/10/28/572701028.db2.gz DNEZHSWRHAUOTO-MRVPVSSYSA-N 1 0 181.243 -0.096 10 30 ABEERO C=CC[N@@H+](CCO)[C@@H]1C[C@H]1CO 308095986 572701381 /nfs/dbraw/zinc/70/13/81/572701381.db2.gz YRIKOCODWURPAI-DTWKUNHWSA-N 1 0 171.240 -0.153 10 30 ABEERO C[C@H](O)C(=O)C(=O)CC[NH+](C)C 238419772 572701962 /nfs/dbraw/zinc/70/19/62/572701962.db2.gz RNNSJNNJPFSPQU-SCLBYUHSSA-N 1 0 173.212 -0.628 10 30 ABEERO Cc1nc(N)nc(N=CN(C)C)n1 714533023 572701980 /nfs/dbraw/zinc/70/19/80/572701980.db2.gz ZDMLKGKGIQSTKP-UHFFFAOYSA-N 1 0 180.215 -0.016 10 30 ABEERO C#CC[NH2+]CCc1ncn(C)n1 87764993 572701993 /nfs/dbraw/zinc/70/19/93/572701993.db2.gz 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572704383 /nfs/dbraw/zinc/70/43/83/572704383.db2.gz MVCGHWGQVKKHRI-YFKPBYRVSA-N 1 0 163.196 -0.072 10 30 ABEERO CC(C)C[C@](C)(O)CNC(N)=[NH+]N 85230701 572704717 /nfs/dbraw/zinc/70/47/17/572704717.db2.gz HODYXJCGNMOCME-QMMMGPOBSA-N 1 0 188.275 -0.439 10 30 ABEERO CN(CC#Cc1ccn(C)n1)CC[NH3+] 306651979 572705472 /nfs/dbraw/zinc/70/54/72/572705472.db2.gz SWGGBKOJZMNECG-UHFFFAOYSA-N 1 0 192.266 -0.338 10 30 ABEERO C[C@H](C#N)NC(=O)[C@H]([NH3+])CCCC[NH3+] 238433050 572705907 /nfs/dbraw/zinc/70/59/07/572705907.db2.gz IGQRQBHSENAERC-HTQZYQBOSA-N 1 0 198.270 -0.529 10 30 ABEERO C[C@H](C[NH2+]CCF)C(N)=NO 307875865 572706200 /nfs/dbraw/zinc/70/62/00/572706200.db2.gz MVCGHWGQVKKHRI-RXMQYKEDSA-N 1 0 163.196 -0.072 10 30 ABEERO CC#CC[NH2+]C[C@@H](O)CF 306663046 572706223 /nfs/dbraw/zinc/70/62/23/572706223.db2.gz QETHFMZJXVVRGP-ZETCQYMHSA-N 1 0 145.177 -0.070 10 30 ABEERO N/C(C[NH2+][C@H]1CCCC[C@@H]1O)=N\O 70606383 572706939 /nfs/dbraw/zinc/70/69/39/572706939.db2.gz JJACOOXWAOYSBG-BQBZGAKWSA-N 1 0 187.243 -0.374 10 30 ABEERO C[NH2+]Cc1cccnc1/C(N)=N/O 70603439 572707051 /nfs/dbraw/zinc/70/70/51/572707051.db2.gz GGCDAIWAOWQLRJ-UHFFFAOYSA-N 1 0 180.211 -0.105 10 30 ABEERO N/C(C[NH2+][C@@H]1CCCC[C@H]1O)=N\O 70606382 572707124 /nfs/dbraw/zinc/70/71/24/572707124.db2.gz JJACOOXWAOYSBG-RNFRBKRXSA-N 1 0 187.243 -0.374 10 30 ABEERO N/C(CCC[NH2+]CCCCO)=N\O 236170590 572707151 /nfs/dbraw/zinc/70/71/51/572707151.db2.gz KXPFYDMEQGABAT-UHFFFAOYSA-N 1 0 189.259 -0.125 10 30 ABEERO N/C(CN[C@@H]1CC[N@@H+]2CCC[C@H]12)=N\O 70608244 572707310 /nfs/dbraw/zinc/70/73/10/572707310.db2.gz KXSOUKQGSJBUSF-HTQZYQBOSA-N 1 0 198.270 -0.441 10 30 ABEERO C#CC[NH2+]C[C@H](C)/C(N)=N/O 70603559 572707320 /nfs/dbraw/zinc/70/73/20/572707320.db2.gz BEFOZQASJWLQFK-LURJTMIESA-N 1 0 155.201 -0.408 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C 306630893 572707321 /nfs/dbraw/zinc/70/73/21/572707321.db2.gz KYUBWABYAMYORV-HLTSFMKQSA-N 1 0 196.250 -0.681 10 30 ABEERO C[C@H]([NH2+][C@H]1CCCOC1)/C(N)=N/O 70606858 572707379 /nfs/dbraw/zinc/70/73/79/572707379.db2.gz VTEAOIVAKQIMFG-BQBZGAKWSA-N 1 0 187.243 -0.110 10 30 ABEERO C[C@H]([NH2+][C@H](C)CO)/C(N)=N/O 70605384 572707405 /nfs/dbraw/zinc/70/74/05/572707405.db2.gz FVIHPRZQHXKLKT-UHNVWZDZSA-N 1 0 161.205 -0.908 10 30 ABEERO C#CCC[NH2+][C@@H](C)/C(N)=N/O 70606662 572707418 /nfs/dbraw/zinc/70/74/18/572707418.db2.gz DXKDKYVCMFXXEQ-LURJTMIESA-N 1 0 155.201 -0.266 10 30 ABEERO CC[C@@H]([NH2+]C[C@@H](C)O)/C(N)=N/O 70605302 572707595 /nfs/dbraw/zinc/70/75/95/572707595.db2.gz HNELFZJSGKFKGG-PHDIDXHHSA-N 1 0 175.232 -0.518 10 30 ABEERO N/C(CN[C@H]1CC[N@@H+]2CCC[C@@H]12)=N\O 70608247 572707655 /nfs/dbraw/zinc/70/76/55/572707655.db2.gz KXSOUKQGSJBUSF-YUMQZZPRSA-N 1 0 198.270 -0.441 10 30 ABEERO N/C(C[NH2+][C@H]1CCCOC1)=N\O 70606844 572707677 /nfs/dbraw/zinc/70/76/77/572707677.db2.gz NUKVHGLLBCOGLN-LURJTMIESA-N 1 0 173.216 -0.499 10 30 ABEERO C[C@@H](CO)[NH2+][C@H](C)/C(N)=N/O 70605385 572707726 /nfs/dbraw/zinc/70/77/26/572707726.db2.gz 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C[C@H](CO)[NH2+][C@H](C)/C(N)=N/O 70605386 572709416 /nfs/dbraw/zinc/70/94/16/572709416.db2.gz FVIHPRZQHXKLKT-RFZPGFLSSA-N 1 0 161.205 -0.908 10 30 ABEERO C[C@@H](CO)[NH2+][C@@H](C)/C(N)=N/O 70605383 572709427 /nfs/dbraw/zinc/70/94/27/572709427.db2.gz FVIHPRZQHXKLKT-WHFBIAKZSA-N 1 0 161.205 -0.908 10 30 ABEERO C=CCOC(=O)NOCC[NH3+] 307877224 572716288 /nfs/dbraw/zinc/71/62/88/572716288.db2.gz OKXIFXJDQQMOQV-UHFFFAOYSA-N 1 0 160.173 -0.211 10 30 ABEERO C#CC[NH2+]CC/C(N)=N\O 70603558 572709546 /nfs/dbraw/zinc/70/95/46/572709546.db2.gz DZVJRZSDZNRBOE-UHFFFAOYSA-N 1 0 141.174 -0.654 10 30 ABEERO C=C(CC)C[NH2+]C[C@H](O)CO 85247712 572709571 /nfs/dbraw/zinc/70/95/71/572709571.db2.gz MDEHIRXZYHLXOZ-QMMMGPOBSA-N 1 0 159.229 -0.105 10 30 ABEERO N#CCC1(C[NH2+]C[C@H](O)CO)CC1 85248658 572709668 /nfs/dbraw/zinc/70/96/68/572709668.db2.gz CVKNGOJKEQHNTO-QMMMGPOBSA-N 1 0 184.239 -0.377 10 30 ABEERO N/C(C[NH2+][C@@H]1CCCOC1)=N\O 70606845 572709673 /nfs/dbraw/zinc/70/96/73/572709673.db2.gz 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C[C@H]([NH2+]C1CCOCC1)/C(N)=N/O 70605732 572710299 /nfs/dbraw/zinc/71/02/99/572710299.db2.gz UPMYKYYFAUITQJ-LURJTMIESA-N 1 0 187.243 -0.110 10 30 ABEERO C[C@](O)(CO)C[NH2+]CCCC#N 85254113 572710337 /nfs/dbraw/zinc/71/03/37/572710337.db2.gz STNAKOACYZDZQD-MRVPVSSYSA-N 1 0 172.228 -0.377 10 30 ABEERO C[C@H]([NH2+][C@@H]1CCCOC1)/C(N)=N/O 70606856 572710384 /nfs/dbraw/zinc/71/03/84/572710384.db2.gz VTEAOIVAKQIMFG-NKWVEPMBSA-N 1 0 187.243 -0.110 10 30 ABEERO C[C@H](O)C[NH2+][C@H](C)/C(N)=N/O 70605311 572710401 /nfs/dbraw/zinc/71/04/01/572710401.db2.gz WHLXFOAOSBVEMF-CRCLSJGQSA-N 1 0 161.205 -0.908 10 30 ABEERO C=CC[NH2+][C@@H](C)/C(N)=N/O 70603605 572710451 /nfs/dbraw/zinc/71/04/51/572710451.db2.gz QZJDQEHOVPVCLK-YFKPBYRVSA-N 1 0 143.190 -0.103 10 30 ABEERO N/C(CN[C@H]1CC[N@@H+]2CCC[C@H]12)=N\O 70608246 572710479 /nfs/dbraw/zinc/71/04/79/572710479.db2.gz KXSOUKQGSJBUSF-JGVFFNPUSA-N 1 0 198.270 -0.441 10 30 ABEERO N#CCCC[NH2+]C[C@@H](O)CO 85248285 572710543 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187.243 -0.110 10 30 ABEERO N#CCNC(=O)C[NH2+][C@@H]1CCOC1 87786567 572718098 /nfs/dbraw/zinc/71/80/98/572718098.db2.gz LEOMTCBSARINRN-SSDOTTSWSA-N 1 0 183.211 -0.995 10 30 ABEERO N/C(CCC[NH2+][C@@H]1CCOC1)=N\O 87787115 572718267 /nfs/dbraw/zinc/71/82/67/572718267.db2.gz RSZLSRZKFNVEBR-SSDOTTSWSA-N 1 0 187.243 -0.109 10 30 ABEERO N/C(CC[NH2+]CCCCO)=N\O 236177127 572718284 /nfs/dbraw/zinc/71/82/84/572718284.db2.gz HVGGNGMEOHWZEW-UHFFFAOYSA-N 1 0 175.232 -0.515 10 30 ABEERO N/C(CC[NH2+][C@H]1CCOC1)=N\O 87787113 572718563 /nfs/dbraw/zinc/71/85/63/572718563.db2.gz UELNCNQZFLNACT-LURJTMIESA-N 1 0 173.216 -0.499 10 30 ABEERO C[C@H](O)[C@@H](O)C#CC[NH+](C)C 306695099 572718819 /nfs/dbraw/zinc/71/88/19/572718819.db2.gz UKRHCNRGDUURAF-YUMQZZPRSA-N 1 0 157.213 -0.707 10 30 ABEERO N/C(CC[NH2+]C[C@@H](O)C(F)F)=N\O 236178025 572718882 /nfs/dbraw/zinc/71/88/82/572718882.db2.gz YADRXQNBWNIGPI-SCSAIBSYSA-N 1 0 197.185 -0.662 10 30 ABEERO N/C(CC[NH2+]C[C@H](O)C(F)F)=N\O 236178234 572719289 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10 30 ABEERO C[C@H]1CCCN(C(N)=[NH+]N)C1 82955149 573321317 /nfs/dbraw/zinc/32/13/17/573321317.db2.gz NMSLNZZCLAHQKR-LURJTMIESA-N 1 0 156.233 -0.093 10 30 ABEERO CC(C)(C)[NH+]1CCN(C(N)N=N)CC1 82955264 573321382 /nfs/dbraw/zinc/32/13/82/573321382.db2.gz DEHOVXTWEOVNQP-UHFFFAOYSA-N 1 0 199.302 -0.409 10 30 ABEERO N[NH+]=C(N)N1CCN(CC2CC2)CC1 82955279 573321446 /nfs/dbraw/zinc/32/14/46/573321446.db2.gz IFEVMEWZWKMVFR-UHFFFAOYSA-N 1 0 197.286 -0.798 10 30 ABEERO CN(Cc1cccnc1)C(N)=[NH+]N 82955198 573321589 /nfs/dbraw/zinc/32/15/89/573321589.db2.gz KMEMHVNQXLKNPA-UHFFFAOYSA-N 1 0 179.227 -0.298 10 30 ABEERO CC[N@@H+]1CCC[C@H]1CNC(N)N=N 82955446 573321748 /nfs/dbraw/zinc/32/17/48/573321748.db2.gz SFGNXBDSPPDVFO-ZETCQYMHSA-N 1 0 185.275 -0.751 10 30 ABEERO C[C@@H](C1CC1)N(C)C(N)=[NH+]N 82955201 573321789 /nfs/dbraw/zinc/32/17/89/573321789.db2.gz KBBMVDFYWBVNNR-YFKPBYRVSA-N 1 0 156.233 -0.095 10 30 ABEERO CN(CC[NH3+])c1cc(C#N)ncn1 306252824 573321805 /nfs/dbraw/zinc/32/18/05/573321805.db2.gz SBNYWPADPCHXMY-UHFFFAOYSA-N 1 0 177.211 -0.257 10 30 ABEERO CN(C(N)=[NH+]N)[C@@H]1CCSC1 82955186 573321844 /nfs/dbraw/zinc/32/18/44/573321844.db2.gz KVSVGAMZMIVMEC-RXMQYKEDSA-N 1 0 174.273 -0.388 10 30 ABEERO CCN(C(N)=[NH+]N)C1CC1 82955168 573321863 /nfs/dbraw/zinc/32/18/63/573321863.db2.gz XZHACOUXKABVFZ-UHFFFAOYSA-N 1 0 142.206 -0.341 10 30 ABEERO CC[C@@H](C)N(C)C(N)=[NH+]N 82955179 573321905 /nfs/dbraw/zinc/32/19/05/573321905.db2.gz XMQMBWQHWNWLEK-RXMQYKEDSA-N 1 0 144.222 -0.095 10 30 ABEERO C[C@@H]1CCN(C(N)=[NH+]N)C1 82955238 573321942 /nfs/dbraw/zinc/32/19/42/573321942.db2.gz OIUKVQOIPMBCSI-RXMQYKEDSA-N 1 0 142.206 -0.483 10 30 ABEERO C[C@@H](NC(N)=[NH+]N)c1cccnc1 82955472 573321966 /nfs/dbraw/zinc/32/19/66/573321966.db2.gz BSZZHIBYEIJPIF-ZCFIWIBFSA-N 1 0 179.227 -0.079 10 30 ABEERO C[C@H](C1CC1)N(C)C(N)=[NH+]N 82955202 573321974 /nfs/dbraw/zinc/32/19/74/573321974.db2.gz KBBMVDFYWBVNNR-RXMQYKEDSA-N 1 0 156.233 -0.095 10 30 ABEERO C[NH+](C)CC1CCN(C(N)N=N)CC1 82955301 573322107 /nfs/dbraw/zinc/32/21/07/573322107.db2.gz KHGFQNRDDPIQSX-UHFFFAOYSA-N 1 0 199.302 -0.552 10 30 ABEERO Cc1cc(CNC(N)=[NH+]N)no1 82955633 573322255 /nfs/dbraw/zinc/32/22/55/573322255.db2.gz XBIWJOKPLSHEKD-UHFFFAOYSA-N 1 0 169.188 -0.739 10 30 ABEERO N#CCNC(=O)C[NH2+]C1(CO)CCC1 129500477 573323542 /nfs/dbraw/zinc/32/35/42/573323542.db2.gz STLMSVWGNNWXDB-UHFFFAOYSA-N 1 0 197.238 -0.869 10 30 ABEERO CN(C(N)=[NH+]N)[C@H]1CCSC1 82955187 573323295 /nfs/dbraw/zinc/32/32/95/573323295.db2.gz KVSVGAMZMIVMEC-YFKPBYRVSA-N 1 0 174.273 -0.388 10 30 ABEERO CC[C@@H]1COCCN1C(N)=[NH+]N 82955215 573323431 /nfs/dbraw/zinc/32/34/31/573323431.db2.gz GHQBYSAJHCFDHA-ZCFIWIBFSA-N 1 0 172.232 -0.714 10 30 ABEERO CC[N@@H+]1CCC[C@@H](NC(N)N=N)C1 82955624 573323471 /nfs/dbraw/zinc/32/34/71/573323471.db2.gz CWRIOTGEZSQDJG-SSDOTTSWSA-N 1 0 185.275 -0.751 10 30 ABEERO CC[NH+]1CCC(NC(N)N=N)CC1 82955577 573323507 /nfs/dbraw/zinc/32/35/07/573323507.db2.gz HUNICZXRFCXTRD-UHFFFAOYSA-N 1 0 185.275 -0.751 10 30 ABEERO Cc1ccc(CNC(N)=[NH+]N)o1 82955793 573327231 /nfs/dbraw/zinc/32/72/31/573327231.db2.gz XHZTXKNUDINVMD-UHFFFAOYSA-N 1 0 168.200 -0.134 10 30 ABEERO CC[C@H]1CN(C(N)=[NH+]N)CCN1C 82955926 573327428 /nfs/dbraw/zinc/32/74/28/573327428.db2.gz JRQXYSJIJAWAHS-ZETCQYMHSA-N 1 0 185.275 -0.799 10 30 ABEERO Cc1cnc(CNC(N)=[NH+]N)cn1 82955814 573327528 /nfs/dbraw/zinc/32/75/28/573327528.db2.gz UKCLRUVBHPWMNP-UHFFFAOYSA-N 1 0 180.215 -0.937 10 30 ABEERO N[NH+]=C(N)NC1(CO)CCCCC1 82955796 573327541 /nfs/dbraw/zinc/32/75/41/573327541.db2.gz KRWPKOAJEUCINI-UHFFFAOYSA-N 1 0 186.259 -0.540 10 30 ABEERO C[C@H]1C[C@@H]1NC(N)=[NH+]N 82955784 573327687 /nfs/dbraw/zinc/32/76/87/573327687.db2.gz ITEMGBYRJPGXLN-IMJSIDKUSA-N 1 0 128.179 -0.827 10 30 ABEERO N[NH+]=C(N)NC1(CO)CCCC1 82955794 573327140 /nfs/dbraw/zinc/32/71/40/573327140.db2.gz FZTJQGQGPUFPCI-UHFFFAOYSA-N 1 0 172.232 -0.931 10 30 ABEERO N[NH+]=C(N)NC(C1CC1)C1CC1 82955761 573327243 /nfs/dbraw/zinc/32/72/43/573327243.db2.gz UGCJTKADWDYLTQ-UHFFFAOYSA-N 1 0 168.244 -0.047 10 30 ABEERO CCN1CCN(C(N)=[NH+]N)C[C@@H]1C 82955923 573327275 /nfs/dbraw/zinc/32/72/75/573327275.db2.gz ZODPWRVCJRMGSI-ZETCQYMHSA-N 1 0 185.275 -0.799 10 30 ABEERO C[C@@H](Cn1ccnc1)NC(N)=[NH+]N 82955741 573327357 /nfs/dbraw/zinc/32/73/57/573327357.db2.gz YDBBXJYKIGNNQH-LURJTMIESA-N 1 0 182.231 -0.950 10 30 ABEERO C[C@@H]1CCC[C@@H]1NC(N)=[NH+]N 82955896 573327310 /nfs/dbraw/zinc/32/73/10/573327310.db2.gz ORAVELZZRBOCDO-RITPCOANSA-N 1 0 156.233 -0.047 10 30 ABEERO C[C@H]1CCC[C@@H]1NC(N)=[NH+]N 82955897 573327461 /nfs/dbraw/zinc/32/74/61/573327461.db2.gz ORAVELZZRBOCDO-WDSKDSINSA-N 1 0 156.233 -0.047 10 30 ABEERO CN(C[C@H]1CCCOC1)C(N)=[NH+]N 82955941 573327465 /nfs/dbraw/zinc/32/74/65/573327465.db2.gz YVDFRNHHKBALDB-SSDOTTSWSA-N 1 0 186.259 -0.467 10 30 ABEERO C=CCOCC[NH2+][C@H]1CC(=O)NC1=O 308550463 573327505 /nfs/dbraw/zinc/32/75/05/573327505.db2.gz PUHDGDSNNRPTLR-ZETCQYMHSA-N 1 0 198.222 -0.806 10 30 ABEERO CC1(C)C[C@@H]1NC(N)=[NH+]N 82955648 573327824 /nfs/dbraw/zinc/32/78/24/573327824.db2.gz JQZZDFZZKPIRBN-BYPYZUCNSA-N 1 0 142.206 -0.437 10 30 ABEERO C=CCOCC[NH2+][C@@H]1CC(=O)NC1=O 308550461 573330742 /nfs/dbraw/zinc/33/07/42/573330742.db2.gz PUHDGDSNNRPTLR-SSDOTTSWSA-N 1 0 198.222 -0.806 10 30 ABEERO CN1CCN(C(N)=[NH+]N)CC1(C)C 82955927 573330150 /nfs/dbraw/zinc/33/01/50/573330150.db2.gz ANUBKTWGVIGUOJ-UHFFFAOYSA-N 1 0 185.275 -0.799 10 30 ABEERO N[NH+]=C(N)NCC[C@@H]1CCOC1 236164954 573330213 /nfs/dbraw/zinc/33/02/13/573330213.db2.gz QDJPRKGALPPXMB-ZCFIWIBFSA-N 1 0 172.232 -0.809 10 30 ABEERO N[NH+]=C(N)NCCc1cscn1 82955949 573330321 /nfs/dbraw/zinc/33/03/21/573330321.db2.gz FWDGGAAWOFRNTN-UHFFFAOYSA-N 1 0 185.256 -0.536 10 30 ABEERO C[C@@H](Cn1cccn1)NC(N)=[NH+]N 82955771 573330413 /nfs/dbraw/zinc/33/04/13/573330413.db2.gz ROKOVQTYXBFIRI-LURJTMIESA-N 1 0 182.231 -0.950 10 30 ABEERO CCOC[C@H](C)NC(N)=[NH+]N 82955669 573330511 /nfs/dbraw/zinc/33/05/11/573330511.db2.gz HKTHNKCZJUHJFR-YFKPBYRVSA-N 1 0 160.221 -0.811 10 30 ABEERO O=CC[C@H]1CC[NH2+]C[C@@H]1O 259420577 573330649 /nfs/dbraw/zinc/33/06/49/573330649.db2.gz SSWSFVRJPORKCU-RQJHMYQMSA-N 1 0 143.186 -0.454 10 30 ABEERO CNC(=S)N(C)/C(NC)=[NH+]\C 238359695 573330681 /nfs/dbraw/zinc/33/06/81/573330681.db2.gz JLRCNIGTGYNYDO-UHFFFAOYSA-N 1 0 174.273 -0.372 10 30 ABEERO CC(=O)NCC[NH2+]CCO[C@@H](C)C#N 308559719 573332515 /nfs/dbraw/zinc/33/25/15/573332515.db2.gz VDCNRNDMZDGKJD-QMMMGPOBSA-N 1 0 199.254 -0.359 10 30 ABEERO C#CCC(=O)N1CCO[C@H](C[NH3+])C1 236162765 573332843 /nfs/dbraw/zinc/33/28/43/573332843.db2.gz BOAWZTNYGIWPML-MRVPVSSYSA-N 1 0 182.223 -0.804 10 30 ABEERO O=CC[C@@H]1CC[NH2+]C[C@@H]1O 259420572 573333139 /nfs/dbraw/zinc/33/31/39/573333139.db2.gz SSWSFVRJPORKCU-BQBZGAKWSA-N 1 0 143.186 -0.454 10 30 ABEERO N#Cc1ccncc1OC[C@@H]([NH3+])CO 308550575 573333236 /nfs/dbraw/zinc/33/32/36/573333236.db2.gz RQYQFUWVJXEFOL-QMMMGPOBSA-N 1 0 193.206 -0.348 10 30 ABEERO C=CC[NH2+]CC(=O)NC1(CO)CCC1 129527917 573333265 /nfs/dbraw/zinc/33/32/65/573333265.db2.gz LTJJXDUFHZXTOS-UHFFFAOYSA-N 1 0 198.266 -0.207 10 30 ABEERO C#C[C@H](C)[NH2+]CCO[C@@H](C)C(N)=NO 308560704 573335593 /nfs/dbraw/zinc/33/55/93/573335593.db2.gz VXCCNVYNDHAALU-YUMQZZPRSA-N 1 0 199.254 -0.251 10 30 ABEERO CC(=O)NCC[NH2+]CCO[C@H](C)C#N 308559718 573335611 /nfs/dbraw/zinc/33/56/11/573335611.db2.gz VDCNRNDMZDGKJD-MRVPVSSYSA-N 1 0 199.254 -0.359 10 30 ABEERO N#Cc1cccc([C@@H](O)C[NH3+])n1 107327868 573335896 /nfs/dbraw/zinc/33/58/96/573335896.db2.gz FLUNIZHGUSUUBJ-QMMMGPOBSA-N 1 0 163.180 -0.055 10 30 ABEERO C#C[C@H](C)[NH2+]CCO[C@H](C)C(N)=NO 308560702 573335942 /nfs/dbraw/zinc/33/59/42/573335942.db2.gz VXCCNVYNDHAALU-JGVFFNPUSA-N 1 0 199.254 -0.251 10 30 ABEERO C[C@H](CC#N)NC(=O)[C@@]1([NH3+])CCOC1 82964068 573336491 /nfs/dbraw/zinc/33/64/91/573336491.db2.gz KJEPZTGPFCCGQQ-VXNVDRBHSA-N 1 0 197.238 -0.477 10 30 ABEERO C=CC[NH2+]CC(=O)NC(=O)NC(C)C 308556036 573339560 /nfs/dbraw/zinc/33/95/60/573339560.db2.gz ZJOOMWYXYJQWEP-UHFFFAOYSA-N 1 0 199.254 -0.004 10 30 ABEERO N#Cc1ncccc1[C@@H](O)C[NH3+] 107327854 573339699 /nfs/dbraw/zinc/33/96/99/573339699.db2.gz JLCXFTXOZOLHMP-QMMMGPOBSA-N 1 0 163.180 -0.055 10 30 ABEERO C[C@H](CC#N)NC(=O)[C@]1([NH3+])CCOC1 82964066 573339760 /nfs/dbraw/zinc/33/97/60/573339760.db2.gz KJEPZTGPFCCGQQ-APPZFPTMSA-N 1 0 197.238 -0.477 10 30 ABEERO C[C@@H](C#N)CNC(=O)[C@]1([NH3+])CCOC1 82964124 573339801 /nfs/dbraw/zinc/33/98/01/573339801.db2.gz WKIFMIBBQXTLHC-CBAPKCEASA-N 1 0 197.238 -0.620 10 30 ABEERO N#Cc1cc([C@@H]([NH3+])CO)ccn1 107327864 573340175 /nfs/dbraw/zinc/34/01/75/573340175.db2.gz VSWFIOWEXDOBBI-QMMMGPOBSA-N 1 0 163.180 -0.055 10 30 ABEERO C#CC[C@H]([NH3+])C(=O)NC1(CO)CCC1 129555683 573340342 /nfs/dbraw/zinc/34/03/42/573340342.db2.gz TYTONFIHKLTBPV-QMMMGPOBSA-N 1 0 196.250 -0.632 10 30 ABEERO C[C@@H]([NH2+]C1(CO)CCC1)/C(N)=N/O 129576854 573341415 /nfs/dbraw/zinc/34/14/15/573341415.db2.gz RSIAXVGRRNBVAU-ZCFIWIBFSA-N 1 0 187.243 -0.374 10 30 ABEERO C[C@@H]([NH3+])NC(=O)CS 258005722 573340757 /nfs/dbraw/zinc/34/07/57/573340757.db2.gz QNVUUYMIZUUUDP-VKHMYHEASA-N 1 0 134.204 -0.663 10 30 ABEERO C=C(CC)CNC1=[NH+]CC(O)CN1 642831033 573340768 /nfs/dbraw/zinc/34/07/68/573340768.db2.gz VVXWPCYYDNWDOJ-UHFFFAOYSA-N 1 0 183.255 -0.138 10 30 ABEERO C[C@@H](C#N)CNC(=O)[C@@]1([NH3+])CCOC1 82964126 573340785 /nfs/dbraw/zinc/34/07/85/573340785.db2.gz WKIFMIBBQXTLHC-IONNQARKSA-N 1 0 197.238 -0.620 10 30 ABEERO C[C@@H]1CN(C)CC1=NNCCCO 308350576 573341429 /nfs/dbraw/zinc/34/14/29/573341429.db2.gz YCCNJGYXVRWEAZ-MRVPVSSYSA-N 1 0 185.271 -0.104 10 30 ABEERO C[C@H](C#N)CNC(=O)[C@]1([NH3+])CCOC1 82964123 573340973 /nfs/dbraw/zinc/34/09/73/573340973.db2.gz WKIFMIBBQXTLHC-APPZFPTMSA-N 1 0 197.238 -0.620 10 30 ABEERO C[C@H]1CN(C)CC1=NNCCCO 308350577 573341085 /nfs/dbraw/zinc/34/10/85/573341085.db2.gz YCCNJGYXVRWEAZ-QMMMGPOBSA-N 1 0 185.271 -0.104 10 30 ABEERO N#Cc1nnc(N2CC[NH2+]CC2)o1 259609104 573341203 /nfs/dbraw/zinc/34/12/03/573341203.db2.gz FSJFSWPNKXXMRL-UHFFFAOYSA-N 1 0 179.183 -0.649 10 30 ABEERO CCC(C)(C)OCCNC(N)=[NH+]N 308554778 573341252 /nfs/dbraw/zinc/34/12/52/573341252.db2.gz KFUFHGGFNYKFHO-UHFFFAOYSA-N 1 0 188.275 -0.030 10 30 ABEERO C=CC[C@H]([NH3+])C(=O)NC1(CO)CCC1 129556156 573342955 /nfs/dbraw/zinc/34/29/55/573342955.db2.gz RNXOBLXCSSPFEW-QMMMGPOBSA-N 1 0 198.266 -0.079 10 30 ABEERO C[C@H]([NH3+])NC(=O)CS 258005720 573343164 /nfs/dbraw/zinc/34/31/64/573343164.db2.gz QNVUUYMIZUUUDP-GSVOUGTGSA-N 1 0 134.204 -0.663 10 30 ABEERO N/C(C[NH2+]C1(CO)CCC1)=N\O 129577281 573344061 /nfs/dbraw/zinc/34/40/61/573344061.db2.gz DFGBPGYRXFPBIT-UHFFFAOYSA-N 1 0 173.216 -0.763 10 30 ABEERO CN(CC(C)(C)O)/C(N)=[NH+]/O 86275655 573345331 /nfs/dbraw/zinc/34/53/31/573345331.db2.gz PQHVSBHDSYYJKE-UHFFFAOYSA-N 1 0 161.205 -0.607 10 30 ABEERO N#CC[C@H]1C[NH2+]CCO1 107114671 573346489 /nfs/dbraw/zinc/34/64/89/573346489.db2.gz YRKZBSVDJPNZCS-LURJTMIESA-N 1 0 126.159 -0.112 10 30 ABEERO CCc1nn(C)cc1C=NNC(N)=[NH2+] 308358672 573349111 /nfs/dbraw/zinc/34/91/11/573349111.db2.gz WDNLLYVHVQYPLS-UHFFFAOYSA-N 1 0 194.242 -0.201 10 30 ABEERO C[N@@H+]1CC[C@H](OS(C)(=O)=O)C1 117554132 573349260 /nfs/dbraw/zinc/34/92/60/573349260.db2.gz ZLSJKTQPVNLALJ-LURJTMIESA-N 1 0 179.241 -0.333 10 30 ABEERO C[C@@H]1[NH2+]CC[C@@H]1C(=O)NCC#N 86271569 573349976 /nfs/dbraw/zinc/34/99/76/573349976.db2.gz XKRQSAGCPNWZCS-BQBZGAKWSA-N 1 0 167.212 -0.376 10 30 ABEERO C[N@@H+]1CC[C@@H](CCNC(=O)C#N)C1 258636194 573350253 /nfs/dbraw/zinc/35/02/53/573350253.db2.gz FIBJNHKHYZNFAV-MRVPVSSYSA-N 1 0 181.239 -0.032 10 30 ABEERO N=NC(N)NC[C@@H]1CCCC[C@@H]1O 82998034 573350264 /nfs/dbraw/zinc/35/02/64/573350264.db2.gz XZJZVXLFABDWDM-BQBZGAKWSA-N 1 0 186.259 -0.685 10 30 ABEERO C[C@H]1[NH2+]CC[C@H]1C(=O)NCC#N 86271566 573350385 /nfs/dbraw/zinc/35/03/85/573350385.db2.gz XKRQSAGCPNWZCS-RNFRBKRXSA-N 1 0 167.212 -0.376 10 30 ABEERO N[NH+]=C(N)NC[C@@H]1CCCC[C@H]1O 82998035 573351657 /nfs/dbraw/zinc/35/16/57/573351657.db2.gz XZJZVXLFABDWDM-NKWVEPMBSA-N 1 0 186.259 -0.685 10 30 ABEERO CCCNC(NCCCO)=[NH+]C 308362392 573352308 /nfs/dbraw/zinc/35/23/08/573352308.db2.gz FJOSIJGQEMECGQ-UHFFFAOYSA-N 1 0 173.260 -0.056 10 30 ABEERO N[NH+]=C(N)NC[C@H]1CCCC[C@H]1O 82998038 573352385 /nfs/dbraw/zinc/35/23/85/573352385.db2.gz XZJZVXLFABDWDM-RNFRBKRXSA-N 1 0 186.259 -0.685 10 30 ABEERO CC(=O)ON1CCC([NH3+])CC1 117592280 573352999 /nfs/dbraw/zinc/35/29/99/573352999.db2.gz XWQFVURYTOWCLO-UHFFFAOYSA-N 1 0 158.201 -0.112 10 30 ABEERO N#CCCCS(=O)(=O)NCC[NH3+] 308364755 573354800 /nfs/dbraw/zinc/35/48/00/573354800.db2.gz GWFPUXRFUHUOPG-UHFFFAOYSA-N 1 0 191.256 -0.832 10 30 ABEERO C#CC[N@H+]1CC[C@@H](OCC(N)=O)C1 308357570 573355340 /nfs/dbraw/zinc/35/53/40/573355340.db2.gz BNDNDWRENHNJTB-MRVPVSSYSA-N 1 0 182.223 -0.804 10 30 ABEERO C[C@@H](C#N)CNC[C@@H](O)C[NH+](C)C 717372668 573358012 /nfs/dbraw/zinc/35/80/12/573358012.db2.gz YDKTUMOTJUJFBI-DTWKUNHWSA-N 1 0 185.271 -0.342 10 30 ABEERO C[C@H](O)[C@@H](O)[C@@H](CC=O)[NH+](C)C 166160284 573358327 /nfs/dbraw/zinc/35/83/27/573358327.db2.gz WMUYJHSRMOORHK-XLPZGREQSA-N 1 0 175.228 -0.753 10 30 ABEERO OCC#CC[C@H]1CC[NH2+]C1 258298123 573358578 /nfs/dbraw/zinc/35/85/78/573358578.db2.gz UOHLCPVMPLJKMI-QMMMGPOBSA-N 1 0 139.198 -0.018 10 30 ABEERO C[C@H](CO)N[NH+]=Cc1ccc(N)nc1 308562877 573360534 /nfs/dbraw/zinc/36/05/34/573360534.db2.gz GFKMFUYLSXWKDN-SSDOTTSWSA-N 1 0 194.238 -0.032 10 30 ABEERO C#CCON[C@@H](C)C[C@@H]1COCC[NH2+]1 308562193 573363059 /nfs/dbraw/zinc/36/30/59/573363059.db2.gz FYQVOJHOMILEQA-VHSXEESVSA-N 1 0 198.266 -0.092 10 30 ABEERO C#CCC[NH2+]CCNC(=O)N(C)C 133007249 573363826 /nfs/dbraw/zinc/36/38/26/573363826.db2.gz PXDXPNKMWHKRGE-UHFFFAOYSA-N 1 0 183.255 -0.130 10 30 ABEERO CNC(=S)NCC#CC[NH+](C)C 238362082 573364719 /nfs/dbraw/zinc/36/47/19/573364719.db2.gz FOQGVUOXCPFVON-UHFFFAOYSA-N 1 0 185.296 -0.355 10 30 ABEERO O=C1CCCN([C@H]2CC[NH2+]C2)O1 258639779 573367222 /nfs/dbraw/zinc/36/72/22/573367222.db2.gz YQITVRZVGZFGDA-ZETCQYMHSA-N 1 0 170.212 -0.098 10 30 ABEERO CC#CC[NH2+]C[C@H](O)[C@H](C)O 717377665 573367288 /nfs/dbraw/zinc/36/72/88/573367288.db2.gz VVIPHWGMLXGYMZ-YUMQZZPRSA-N 1 0 157.213 -0.659 10 30 ABEERO O=C1CCCN([C@@H]2CC[NH2+]C2)O1 258639777 573367380 /nfs/dbraw/zinc/36/73/80/573367380.db2.gz YQITVRZVGZFGDA-SSDOTTSWSA-N 1 0 170.212 -0.098 10 30 ABEERO C[NH2+]CC#CCN1CCOCC1 258325774 573372826 /nfs/dbraw/zinc/37/28/26/573372826.db2.gz WMEMACSJQFQMPR-UHFFFAOYSA-N 1 0 168.240 -0.459 10 30 ABEERO C=CCN(CC)C(=O)[C@H]1C[C@H](O)C[NH2+]1 133062374 573371775 /nfs/dbraw/zinc/37/17/75/573371775.db2.gz PFUDKHJZWINSFY-DTWKUNHWSA-N 1 0 198.266 -0.256 10 30 ABEERO C=CCN(CC)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 133062800 573371910 /nfs/dbraw/zinc/37/19/10/573371910.db2.gz PFUDKHJZWINSFY-RKDXNWHRSA-N 1 0 198.266 -0.256 10 30 ABEERO C(#C[C@H]1CCOC1)CN1CC[NH2+]CC1 258321929 573372613 /nfs/dbraw/zinc/37/26/13/573372613.db2.gz WGGYQXBOKKNLNB-NSHDSACASA-N 1 0 194.278 -0.069 10 30 ABEERO CC1=NOC(=O)[C@@H]1C[NH3+] 117915026 573376531 /nfs/dbraw/zinc/37/65/31/573376531.db2.gz CDSSSJPWKLNDND-SCSAIBSYSA-N 1 0 128.131 -0.506 10 30 ABEERO O=CCNC(=O)NC[C@H]1CCC[NH2+]1 258332141 573376986 /nfs/dbraw/zinc/37/69/86/573376986.db2.gz DSVGCOGLHJCVNY-SSDOTTSWSA-N 1 0 185.227 -0.764 10 30 ABEERO C[NH2+]CC#CCCN1CCOCC1 258331794 573378091 /nfs/dbraw/zinc/37/80/91/573378091.db2.gz XCEYCLFGZXJCLK-UHFFFAOYSA-N 1 0 182.267 -0.069 10 30 ABEERO O=CCNC(=O)NC[C@@H]1CCC[NH2+]1 258332149 573378122 /nfs/dbraw/zinc/37/81/22/573378122.db2.gz DSVGCOGLHJCVNY-ZETCQYMHSA-N 1 0 185.227 -0.764 10 30 ABEERO C[C@@H](C[NH3+])NC(=O)CS 258017253 573378320 /nfs/dbraw/zinc/37/83/20/573378320.db2.gz RJMAOLISBTZYLF-BYPYZUCNSA-N 1 0 148.231 -0.620 10 30 ABEERO N#C[C@@H]1CCC[C@H]1[NH2+]CCNC(N)=O 133188768 573382692 /nfs/dbraw/zinc/38/26/92/573382692.db2.gz KNOGAGJUCPMUAR-JGVFFNPUSA-N 1 0 196.254 -0.063 10 30 ABEERO N#CCCCC[NH2+]CCNC(N)=O 133183483 573382593 /nfs/dbraw/zinc/38/25/93/573382593.db2.gz DTEZKFGNUAXDIA-UHFFFAOYSA-N 1 0 184.243 -0.062 10 30 ABEERO N#CCCC[NH2+]CCNC(N)=O 133191733 573385095 /nfs/dbraw/zinc/38/50/95/573385095.db2.gz XJPOFNJYMUMTNL-UHFFFAOYSA-N 1 0 170.216 -0.452 10 30 ABEERO N#Cc1cccn(C[C@H](O)C[NH3+])c1=O 306270051 573387405 /nfs/dbraw/zinc/38/74/05/573387405.db2.gz NNRNSVWRVZUVPY-MRVPVSSYSA-N 1 0 193.206 -0.960 10 30 ABEERO C[C@H](CCO)[NH2+][C@H](C)/C(N)=N/O 133295001 573389601 /nfs/dbraw/zinc/38/96/01/573389601.db2.gz FCZVEKXKFQVOMS-PHDIDXHHSA-N 1 0 175.232 -0.518 10 30 ABEERO C[C@H]([NH2+][C@H](C)CCO)/C(N)=N/O 133294601 573389928 /nfs/dbraw/zinc/38/99/28/573389928.db2.gz FCZVEKXKFQVOMS-RITPCOANSA-N 1 0 175.232 -0.518 10 30 ABEERO N#Cc1ccc(=O)n(C[C@@H](O)C[NH3+])c1 306158431 573389932 /nfs/dbraw/zinc/38/99/32/573389932.db2.gz BPQMTLQMZFTSPA-QMMMGPOBSA-N 1 0 193.206 -0.960 10 30 ABEERO CC[C@H](CC#N)[NH2+]CCNC(N)=O 133240478 573391525 /nfs/dbraw/zinc/39/15/25/573391525.db2.gz OSSFALVVAMDFRO-SSDOTTSWSA-N 1 0 184.243 -0.063 10 30 ABEERO C=CC[C@@H]([NH3+])C(=O)N[C@@H](C)CCO 133236617 573391361 /nfs/dbraw/zinc/39/13/61/573391361.db2.gz CKJWMBCLSBZYCG-JGVFFNPUSA-N 1 0 186.255 -0.223 10 30 ABEERO C=CC[C@@H]([NH3+])C(=O)N[C@H](C)CCO 133236811 573393021 /nfs/dbraw/zinc/39/30/21/573393021.db2.gz CKJWMBCLSBZYCG-HTQZYQBOSA-N 1 0 186.255 -0.223 10 30 ABEERO C[C@@H](CCO)[NH2+][C@H](C)/C(N)=N/O 133294803 573393073 /nfs/dbraw/zinc/39/30/73/573393073.db2.gz FCZVEKXKFQVOMS-NTSWFWBYSA-N 1 0 175.232 -0.518 10 30 ABEERO N#CCC1(C[NH2+]CCNC(N)=O)CC1 133222976 573393425 /nfs/dbraw/zinc/39/34/25/573393425.db2.gz XCEUKVHLBGRUDM-UHFFFAOYSA-N 1 0 196.254 -0.062 10 30 ABEERO C[C@@H](C/C(N)=N/O)[NH2+][C@H](C)CCO 133300715 573395135 /nfs/dbraw/zinc/39/51/35/573395135.db2.gz OMDMTQGCJZSLRF-RQJHMYQMSA-N 1 0 189.259 -0.128 10 30 ABEERO CC[C@H]([NH2+][C@H](C)CCO)/C(N)=N/O 133306504 573394914 /nfs/dbraw/zinc/39/49/14/573394914.db2.gz QBRJIOSRPDPZIX-RQJHMYQMSA-N 1 0 189.259 -0.128 10 30 ABEERO C[C@@H](CCO)[NH2+]CCC/C(N)=N/O 133304870 573394987 /nfs/dbraw/zinc/39/49/87/573394987.db2.gz OHSFSZBOBXQERZ-ZETCQYMHSA-N 1 0 189.259 -0.127 10 30 ABEERO N[NH+]=C(NC1CC1)c1cccc(=O)[nH]1 236205430 573397163 /nfs/dbraw/zinc/39/71/63/573397163.db2.gz AXWXTZMQQFMAOM-UHFFFAOYSA-N 1 0 192.222 -0.253 10 30 ABEERO C=CCN(CCO)C(=O)[C@@H]1C[C@H]1C[NH3+] 715146140 573400995 /nfs/dbraw/zinc/40/09/95/573400995.db2.gz UKTLLETWKMPQMK-DTWKUNHWSA-N 1 0 198.266 -0.412 10 30 ABEERO C[C@@H](CCO)[NH2+]C/C(N)=N/O 133304039 573400570 /nfs/dbraw/zinc/40/05/70/573400570.db2.gz FXOJNRTZTQSSBO-YFKPBYRVSA-N 1 0 161.205 -0.907 10 30 ABEERO N#CCCOCC[NH3+] 118420498 573400453 /nfs/dbraw/zinc/40/04/53/573400453.db2.gz LKEZNHUBDBDUNT-UHFFFAOYSA-N 1 0 114.148 -0.125 10 30 ABEERO C=CCN(CCO)C(=O)[C@H]1C[C@H]1C[NH3+] 715146141 573400962 /nfs/dbraw/zinc/40/09/62/573400962.db2.gz UKTLLETWKMPQMK-IUCAKERBSA-N 1 0 198.266 -0.412 10 30 ABEERO CC[N@H+](C)CCNC(=O)C=NOC 308380580 573401937 /nfs/dbraw/zinc/40/19/37/573401937.db2.gz UPSIOZDGENXPNR-UHFFFAOYSA-N 1 0 187.243 -0.314 10 30 ABEERO COCCC#CC[NH3+] 258341001 573402132 /nfs/dbraw/zinc/40/21/32/573402132.db2.gz XVBGTAJSSWOXRG-UHFFFAOYSA-N 1 0 113.160 -0.015 10 30 ABEERO C=CCN(CCO)C(=O)[C@@H]1C[C@@H]1C[NH3+] 715146142 573402452 /nfs/dbraw/zinc/40/24/52/573402452.db2.gz UKTLLETWKMPQMK-RKDXNWHRSA-N 1 0 198.266 -0.412 10 30 ABEERO O=C1CC(C2(CO)CC[NH2+]CC2)=NO1 215200997 573403717 /nfs/dbraw/zinc/40/37/17/573403717.db2.gz YJGAIDHXOGFVNK-UHFFFAOYSA-N 1 0 198.222 -0.349 10 30 ABEERO C[C@@H]1[NH2+]CC2=NOC(=O)C21 107217785 573408114 /nfs/dbraw/zinc/40/81/14/573408114.db2.gz BFOXBENSHMSQFB-WVZVXSGGSA-N 1 0 140.142 -0.493 10 30 ABEERO C[N@@H+]1CC[C@H](C#N)[C@H](O)C1 107217890 573408150 /nfs/dbraw/zinc/40/81/50/573408150.db2.gz JQVYOTZAYDEXBL-RNFRBKRXSA-N 1 0 140.186 -0.177 10 30 ABEERO C[C@@H](CS)NC(=[NH2+])NCCO 238389566 573408278 /nfs/dbraw/zinc/40/82/78/573408278.db2.gz INQJEBUMBCQYFU-YFKPBYRVSA-N 1 0 177.273 -0.589 10 30 ABEERO C=CC[C@H](OC)[C@@H]([NH3+])CO 34179330 573408444 /nfs/dbraw/zinc/40/84/44/573408444.db2.gz DEQAFHPNFKJCIH-BQBZGAKWSA-N 1 0 145.202 -0.103 10 30 ABEERO C#CC[N@H+]1CC[C@@](CO)(OC)C1 401880797 573411619 /nfs/dbraw/zinc/41/16/19/573411619.db2.gz QEEXEDNPUDNTON-SECBINFHSA-N 1 0 169.224 -0.297 10 30 ABEERO C=CC[NH2+][C@H](CO)CCO 259101311 573411319 /nfs/dbraw/zinc/41/13/19/573411319.db2.gz ZVNABKZFGIRPIA-ZETCQYMHSA-N 1 0 145.202 -0.495 10 30 ABEERO C#CC[N@H+]1CC[C@](CO)(OC)C1 401880798 573411690 /nfs/dbraw/zinc/41/16/90/573411690.db2.gz QEEXEDNPUDNTON-VIFPVBQESA-N 1 0 169.224 -0.297 10 30 ABEERO C[NH+](C)CCCN1CC[C@@](N)(C#N)C1 259444360 573421365 /nfs/dbraw/zinc/42/13/65/573421365.db2.gz OSWZDSWOJYODOL-SNVBAGLBSA-N 1 0 196.298 -0.135 10 30 ABEERO C=C(CO)CN1CC[NH+](C)CC1 258026548 573422961 /nfs/dbraw/zinc/42/29/61/573422961.db2.gz BVPGNRSKLATYRP-UHFFFAOYSA-N 1 0 170.256 -0.218 10 30 ABEERO C#CCN(C)C(=O)[C@@H]1C[C@H](OC)C[NH2+]1 129988430 573425535 /nfs/dbraw/zinc/42/55/35/573425535.db2.gz VMGXGYTYEJLLPA-IUCAKERBSA-N 1 0 196.250 -0.545 10 30 ABEERO N#CCC(=O)N[C@H]1CC[NH2+]C1 258027886 573425783 /nfs/dbraw/zinc/42/57/83/573425783.db2.gz SBEGCAQAVDJVNX-LURJTMIESA-N 1 0 153.185 -0.622 10 30 ABEERO C[C@H](O)CC[NH+]1CCN(CC#N)CC1 133781728 573427930 /nfs/dbraw/zinc/42/79/30/573427930.db2.gz JKPSCDMHWKQYHG-JTQLQIEISA-N 1 0 197.282 -0.102 10 30 ABEERO C#C[C@H]([NH2+]C)C(OC)OC 86452232 573429176 /nfs/dbraw/zinc/42/91/76/573429176.db2.gz CJXHIRDVUQHVJH-LURJTMIESA-N 1 0 143.186 -0.174 10 30 ABEERO C[C@@H](O)CC[NH+]1CCN(CC#N)CC1 133781925 573429031 /nfs/dbraw/zinc/42/90/31/573429031.db2.gz JKPSCDMHWKQYHG-SNVBAGLBSA-N 1 0 197.282 -0.102 10 30 ABEERO C#CCONC[C@H](O)C[NH+]1CCCC1 308581583 573431511 /nfs/dbraw/zinc/43/15/11/573431511.db2.gz PJHKSLFWYFWKBK-JTQLQIEISA-N 1 0 198.266 -0.403 10 30 ABEERO C[NH+]1CCC(C#N)(NC=O)CC1 83146343 573432413 /nfs/dbraw/zinc/43/24/13/573432413.db2.gz UXYMLDKIOFCBSR-UHFFFAOYSA-N 1 0 167.212 -0.280 10 30 ABEERO C#CCONC[C@@H](O)C[NH+]1CCCC1 308581584 573432865 /nfs/dbraw/zinc/43/28/65/573432865.db2.gz PJHKSLFWYFWKBK-SNVBAGLBSA-N 1 0 198.266 -0.403 10 30 ABEERO COC1(C=O)CC[NH2+]CC1 258649531 573435134 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N[NH+]=C(N)SC[C@H]1CCOCO1 83589782 573563361 /nfs/dbraw/zinc/56/33/61/573563361.db2.gz ASPQEAGOHXOZIN-RXMQYKEDSA-N 1 0 191.256 -0.329 10 30 ABEERO N[NH+]=C(N)SC[C@@H]1CCOCO1 83589781 573563408 /nfs/dbraw/zinc/56/34/08/573563408.db2.gz ASPQEAGOHXOZIN-YFKPBYRVSA-N 1 0 191.256 -0.329 10 30 ABEERO N[NH+]=C(N)SC[C@@H]1CCOC1 83589800 573563504 /nfs/dbraw/zinc/56/35/04/573563504.db2.gz ICVBFJLNDXCIET-RXMQYKEDSA-N 1 0 175.257 -0.056 10 30 ABEERO Cn1cc(CSC(N)=[NH+]N)cn1 83590425 573564467 /nfs/dbraw/zinc/56/44/67/573564467.db2.gz YFYZERAKRWCUJC-UHFFFAOYSA-N 1 0 185.256 -0.158 10 30 ABEERO CC[C@H](O)CSC(N)=[NH+]N 83590496 573563850 /nfs/dbraw/zinc/56/38/50/573563850.db2.gz ZLYFZAXRCYVJID-BYPYZUCNSA-N 1 0 163.246 -0.321 10 30 ABEERO N[NH+]=C(N)SCCCCO 83590099 573563896 /nfs/dbraw/zinc/56/38/96/573563896.db2.gz DIEMHRMGTFGCJF-UHFFFAOYSA-N 1 0 163.246 -0.320 10 30 ABEERO COC(=O)[C@@H](C)SC(N)=[NH+]N 83590242 573563981 /nfs/dbraw/zinc/56/39/81/573563981.db2.gz BRYSARKZBVWCEE-GSVOUGTGSA-N 1 0 177.229 -0.531 10 30 ABEERO C[C@@H](O)CSC(N)=[NH+]N 83590227 573564029 /nfs/dbraw/zinc/56/40/29/573564029.db2.gz OPGBWOJBYMOBIL-GSVOUGTGSA-N 1 0 149.219 -0.711 10 30 ABEERO N[NH+]=C(N)S[C@@H]1CCC[C@@H]1O 83589940 573564109 /nfs/dbraw/zinc/56/41/09/573564109.db2.gz VYIGIXNHVBLVBV-CRCLSJGQSA-N 1 0 175.257 -0.179 10 30 ABEERO COC1(CC=O)C[NH2+]C1 257831496 573564160 /nfs/dbraw/zinc/56/41/60/573564160.db2.gz KAJJAFZIDSZYEH-UHFFFAOYSA-N 1 0 129.159 -0.436 10 30 ABEERO C[C@@H](CSC(N)=[NH+]N)C(N)=O 83589785 573564164 /nfs/dbraw/zinc/56/41/64/573564164.db2.gz APUYAHGANLOGGC-VKHMYHEASA-N 1 0 176.245 -0.971 10 30 ABEERO C[C@H](CSC(N)=[NH+]N)C(N)=O 83589786 573564178 /nfs/dbraw/zinc/56/41/78/573564178.db2.gz APUYAHGANLOGGC-GSVOUGTGSA-N 1 0 176.245 -0.971 10 30 ABEERO N#CCSC(N)=[NH+]N 83590279 573564223 /nfs/dbraw/zinc/56/42/23/573564223.db2.gz MBUMJIWFFBXIRP-UHFFFAOYSA-N 1 0 130.176 -0.568 10 30 ABEERO N[NH+]=C(N)SC[C@@H]1CNC(=O)O1 83590298 573564262 /nfs/dbraw/zinc/56/42/62/573564262.db2.gz HJSUWIDYJGBEMV-VKHMYHEASA-N 1 0 190.228 -0.984 10 30 ABEERO N[NH+]=C(N)SCc1cnccn1 83589787 573564296 /nfs/dbraw/zinc/56/42/96/573564296.db2.gz JCLKUEZWMJHVDU-UHFFFAOYSA-N 1 0 183.240 -0.102 10 30 ABEERO CNC(=O)[C@H](C)SC(N)=[NH+]N 83589876 573564351 /nfs/dbraw/zinc/56/43/51/573564351.db2.gz ZUQCXYGLVYYWON-VKHMYHEASA-N 1 0 176.245 -0.958 10 30 ABEERO CC(C)(O)CSC(N)=[NH+]N 83590628 573564386 /nfs/dbraw/zinc/56/43/86/573564386.db2.gz SBGBIIPEURBSFI-UHFFFAOYSA-N 1 0 163.246 -0.321 10 30 ABEERO CC1=C2C[NH2+][C@@H](CO)[C@H]2CC1=O 224327587 573564449 /nfs/dbraw/zinc/56/44/49/573564449.db2.gz JJOZJXAPPIPCDU-XPUUQOCRSA-N 1 0 167.208 -0.144 10 30 ABEERO N[NH+]=C(N)S[C@H]1CCC[C@@H]1O 83589945 573564594 /nfs/dbraw/zinc/56/45/94/573564594.db2.gz VYIGIXNHVBLVBV-WHFBIAKZSA-N 1 0 175.257 -0.179 10 30 ABEERO CCNC(=O)CSC(N)=[NH+]N 83590409 573564615 /nfs/dbraw/zinc/56/46/15/573564615.db2.gz BUNWKTRXGCMRRR-UHFFFAOYSA-N 1 0 176.245 -0.956 10 30 ABEERO CC1=C2C[NH2+][C@@H](CO)[C@@H]2CC1=O 224327545 573564632 /nfs/dbraw/zinc/56/46/32/573564632.db2.gz JJOZJXAPPIPCDU-SVRRBLITSA-N 1 0 167.208 -0.144 10 30 ABEERO Cc1[nH]nc(N2CC[NH2+]CC2)c1C#N 82389562 573564674 /nfs/dbraw/zinc/56/46/74/573564674.db2.gz FWASGFDAAJHIGY-UHFFFAOYSA-N 1 0 191.238 -0.001 10 30 ABEERO CC[C@@H](SC(N)=[NH+]N)C(N)=O 83590648 573564730 /nfs/dbraw/zinc/56/47/30/573564730.db2.gz MOYSEBAVQMEFIU-GSVOUGTGSA-N 1 0 176.245 -0.828 10 30 ABEERO Cn1ccnc1CSC(N)=[NH+]N 83590321 573564743 /nfs/dbraw/zinc/56/47/43/573564743.db2.gz ZLLLEXXGDXRJCZ-UHFFFAOYSA-N 1 0 185.256 -0.158 10 30 ABEERO CNC(=O)CCSC(N)=[NH+]N 83590109 573564880 /nfs/dbraw/zinc/56/48/80/573564880.db2.gz SFKPRZXOEZLKNP-UHFFFAOYSA-N 1 0 176.245 -0.956 10 30 ABEERO COCCCSC(N)=[NH+]N 83590631 573564891 /nfs/dbraw/zinc/56/48/91/573564891.db2.gz NOVOEWLPNVJBNV-UHFFFAOYSA-N 1 0 163.246 -0.056 10 30 ABEERO COCCSC(N)=[NH+]N 83590033 573564903 /nfs/dbraw/zinc/56/49/03/573564903.db2.gz ZRRRQQHZUKLMHO-UHFFFAOYSA-N 1 0 149.219 -0.446 10 30 ABEERO COC(=O)[C@H](C)SC(N)=[NH+]N 83590240 573564915 /nfs/dbraw/zinc/56/49/15/573564915.db2.gz BRYSARKZBVWCEE-VKHMYHEASA-N 1 0 177.229 -0.531 10 30 ABEERO CC1=C2C[NH2+][C@H](CO)[C@@H]2CC1=O 224327499 573564962 /nfs/dbraw/zinc/56/49/62/573564962.db2.gz JJOZJXAPPIPCDU-HTRCEHHLSA-N 1 0 167.208 -0.144 10 30 ABEERO COC[C@@H](C)SC(N)=[NH+]N 83590400 573564983 /nfs/dbraw/zinc/56/49/83/573564983.db2.gz VYBIOMDVBXOHQH-SCSAIBSYSA-N 1 0 163.246 -0.057 10 30 ABEERO C[C@H](O)CSC(N)=[NH+]N 83590225 573565017 /nfs/dbraw/zinc/56/50/17/573565017.db2.gz OPGBWOJBYMOBIL-VKHMYHEASA-N 1 0 149.219 -0.711 10 30 ABEERO C[C@H](C#N)SC(N)=[NH+]N 83590507 573565089 /nfs/dbraw/zinc/56/50/89/573565089.db2.gz WWTHKPMTOXYIMG-GSVOUGTGSA-N 1 0 144.203 -0.180 10 30 ABEERO O=C1CCN(C[C@@H]2CCC[NH2+]2)O1 257832685 573565150 /nfs/dbraw/zinc/56/51/50/573565150.db2.gz ACXYRNDXDWMYLQ-ZETCQYMHSA-N 1 0 170.212 -0.098 10 30 ABEERO CC[C@@H](O)CSC(N)=[NH+]N 83590498 573565190 /nfs/dbraw/zinc/56/51/90/573565190.db2.gz ZLYFZAXRCYVJID-SCSAIBSYSA-N 1 0 163.246 -0.321 10 30 ABEERO Cc1nonc1CSC(N)=[NH+]N 83589825 573565202 /nfs/dbraw/zinc/56/52/02/573565202.db2.gz IXRGRJYIPKOZNZ-UHFFFAOYSA-N 1 0 187.228 -0.200 10 30 ABEERO CN(CC#CC[NH3+])Cc1cn(C)nn1 717485222 573566127 /nfs/dbraw/zinc/56/61/27/573566127.db2.gz IKKGGUQRPDGJLZ-UHFFFAOYSA-N 1 0 193.254 -0.791 10 30 ABEERO N[NH+]=C(N)SC[C@H]1CNC(=O)O1 83590296 573566133 /nfs/dbraw/zinc/56/61/33/573566133.db2.gz HJSUWIDYJGBEMV-GSVOUGTGSA-N 1 0 190.228 -0.984 10 30 ABEERO COC[C@H](C)SC(N)=[NH+]N 83590398 573566147 /nfs/dbraw/zinc/56/61/47/573566147.db2.gz VYBIOMDVBXOHQH-BYPYZUCNSA-N 1 0 163.246 -0.057 10 30 ABEERO C=CCC[C@@H]([NH3+])C(=O)NC/C=C/CO 717487933 573568055 /nfs/dbraw/zinc/56/80/55/573568055.db2.gz PZEWEFAVJVIEDG-XNPJLODASA-N 1 0 198.266 -0.055 10 30 ABEERO N/C(CCC[NH2+]C1(CO)CC1)=N\O 126564961 573569077 /nfs/dbraw/zinc/56/90/77/573569077.db2.gz PHFMQERRIDSTGO-UHFFFAOYSA-N 1 0 187.243 -0.373 10 30 ABEERO C[C@H](C/C(N)=N/O)[NH2+]C1(CO)CC1 126566095 573569417 /nfs/dbraw/zinc/56/94/17/573569417.db2.gz PHFFLNXKOLFDJX-ZCFIWIBFSA-N 1 0 187.243 -0.374 10 30 ABEERO C[C@@H](CN(C)C)[NH2+]CC/C(N)=N/O 130505968 573572659 /nfs/dbraw/zinc/57/26/59/573572659.db2.gz PUCUOWISVMJPOF-ZETCQYMHSA-N 1 0 188.275 -0.337 10 30 ABEERO COC1=CC(=O)C(=O)C=C1CC[NH3+] 238443894 573570591 /nfs/dbraw/zinc/57/05/91/573570591.db2.gz ZJDWDHKRBIVHMR-UHFFFAOYSA-N 1 0 181.191 -0.056 10 30 ABEERO COC1=CC(=O)C(C[NH3+])=CC1=O 238444170 573570857 /nfs/dbraw/zinc/57/08/57/573570857.db2.gz FSUWLKGLIKKUOM-UHFFFAOYSA-N 1 0 167.164 -0.446 10 30 ABEERO Cn1ncc(C#N)c1N1CC[NH2+]CC1 306292273 573571385 /nfs/dbraw/zinc/57/13/85/573571385.db2.gz SCAFMNQHCPBSMO-UHFFFAOYSA-N 1 0 191.238 -0.299 10 30 ABEERO C[C@H](CN(C)C)[NH2+]CC/C(N)=N/O 130506172 573571450 /nfs/dbraw/zinc/57/14/50/573571450.db2.gz PUCUOWISVMJPOF-SSDOTTSWSA-N 1 0 188.275 -0.337 10 30 ABEERO C=C[C@H](CO)N1CC[C@@H]([NH3+])C1=O 717489399 573571796 /nfs/dbraw/zinc/57/17/96/573571796.db2.gz VUYNQOMDJFOZNT-RNFRBKRXSA-N 1 0 170.212 -0.907 10 30 ABEERO C[C@H](C#N)N1CCO[C@]2(CC[NH2+]C2)C1 717492127 573572793 /nfs/dbraw/zinc/57/27/93/573572793.db2.gz JATWIFQFLJUFJD-ZJUUUORDSA-N 1 0 195.266 -0.037 10 30 ABEERO C=C[C@H](CO)N1CC[C@H]([NH3+])C1=O 717489402 573572454 /nfs/dbraw/zinc/57/24/54/573572454.db2.gz VUYNQOMDJFOZNT-RQJHMYQMSA-N 1 0 170.212 -0.907 10 30 ABEERO N#CCCCN1CC([NH3+])C1 83636396 573572554 /nfs/dbraw/zinc/57/25/54/573572554.db2.gz YTXHSCVFYZBVBI-UHFFFAOYSA-N 1 0 139.202 -0.067 10 30 ABEERO C[C@@H](C[NH+](C)C)N[C@H](C)/C(N)=N/O 130513815 573575909 /nfs/dbraw/zinc/57/59/09/573575909.db2.gz SGKPXUNOQRFWIA-NKWVEPMBSA-N 1 0 188.275 -0.339 10 30 ABEERO C[C@@H](C[NH+](C)C)N[C@@H](C)/C(N)=N/O 130513393 573576191 /nfs/dbraw/zinc/57/61/91/573576191.db2.gz SGKPXUNOQRFWIA-BQBZGAKWSA-N 1 0 188.275 -0.339 10 30 ABEERO N#CCN1CC([NH3+])C1 83636283 573576646 /nfs/dbraw/zinc/57/66/46/573576646.db2.gz GNYYFWOCDOMHFY-UHFFFAOYSA-N 1 0 111.148 -0.847 10 30 ABEERO C=CCN1CC([NH3+])C1 83636110 573576502 /nfs/dbraw/zinc/57/65/02/573576502.db2.gz MRGFPRNYBHSRGN-UHFFFAOYSA-N 1 0 112.176 -0.185 10 30 ABEERO C[C@H](C[NH+](C)C)N[C@H](C)/C(N)=N/O 130514032 573578135 /nfs/dbraw/zinc/57/81/35/573578135.db2.gz SGKPXUNOQRFWIA-RNFRBKRXSA-N 1 0 188.275 -0.339 10 30 ABEERO C#CCCN1CCO[C@H](C[NH2+]C)C1 126541026 573578614 /nfs/dbraw/zinc/57/86/14/573578614.db2.gz HSTBSCMBJFBIEB-SNVBAGLBSA-N 1 0 182.267 -0.070 10 30 ABEERO C=C(C)CNC(NCCO)=[NH+]C 308400947 573579872 /nfs/dbraw/zinc/57/98/72/573579872.db2.gz IJGLJYHKCLDKGQ-UHFFFAOYSA-N 1 0 171.244 -0.280 10 30 ABEERO C=CC[C@H]([NH3+])C(=O)NC1(CO)CC1 126535071 573579046 /nfs/dbraw/zinc/57/90/46/573579046.db2.gz KAWDRWWBYNDIKW-ZETCQYMHSA-N 1 0 184.239 -0.469 10 30 ABEERO C=CC[C@@H]([NH3+])C(=O)NC1(CO)CC1 126535293 573580014 /nfs/dbraw/zinc/58/00/14/573580014.db2.gz KAWDRWWBYNDIKW-SSDOTTSWSA-N 1 0 184.239 -0.469 10 30 ABEERO COCC[NH2+]CC#CCO 717494737 573580144 /nfs/dbraw/zinc/58/01/44/573580144.db2.gz FHSAJDAGGHBSSA-UHFFFAOYSA-N 1 0 143.186 -0.782 10 30 ABEERO C=C[C@H](CO)N[C@@H](CC)C(=[NH2+])NO 717500161 573582873 /nfs/dbraw/zinc/58/28/73/573582873.db2.gz YAIQJUQJVQTSSR-RQJHMYQMSA-N 1 0 187.243 -0.142 10 30 ABEERO C[C@H](C[NH+](C)C)NC/C(N)=N/O 130511382 573580523 /nfs/dbraw/zinc/58/05/23/573580523.db2.gz GRZDQQGNINXABQ-ZCFIWIBFSA-N 1 0 174.248 -0.728 10 30 ABEERO C[C@H](O)C[NH+]=C1N(C)CCN1C 238440622 573580642 /nfs/dbraw/zinc/58/06/42/573580642.db2.gz STAJHBIAMSLMAK-ZETCQYMHSA-N 1 0 171.244 -0.400 10 30 ABEERO C[C@H](N[C@H](C)C[NH+](C)C)/C(N)=N/O 130513605 573580768 /nfs/dbraw/zinc/58/07/68/573580768.db2.gz SGKPXUNOQRFWIA-RQJHMYQMSA-N 1 0 188.275 -0.339 10 30 ABEERO C[C@@H](O)[C@@](C)(O)C#CC[NH+](C)C 238440567 573580922 /nfs/dbraw/zinc/58/09/22/573580922.db2.gz MDTMPVSOUZUBRD-BDAKNGLRSA-N 1 0 171.240 -0.317 10 30 ABEERO C#CCN(CC#C)C(=O)[C@H](C)[NH3+] 308403758 573581523 /nfs/dbraw/zinc/58/15/23/573581523.db2.gz KFJGMOQTKDMBDK-QMMMGPOBSA-N 1 0 164.208 -0.571 10 30 ABEERO C#CCCN1CCO[C@@H](C[NH2+]C)C1 126541255 573581931 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