smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C[C@@H](C)[NH+]=CN1c1ccccc1 4661771 535245673 /nfs/dbraw/zinc/24/56/73/535245673.db2.gz SIIVKMGNENQJRM-SNVBAGLBSA-N 1 2 186.258 2.827 10 0 AFAELO CC1=C[C@H](C)[NH+]=CN1c1ccccc1 4661772 535251400 /nfs/dbraw/zinc/25/14/00/535251400.db2.gz SIIVKMGNENQJRM-JTQLQIEISA-N 1 2 186.258 2.827 10 0 AFAELO CCc1ccccc1-c1cccc(N)[nH+]1 74237656 537867190 /nfs/dbraw/zinc/86/71/90/537867190.db2.gz JPSUHIWOBLTUFD-UHFFFAOYSA-N 1 2 198.269 2.893 10 0 AFAELO CCn1cc[nH+]c1-c1cccc(F)c1 78043397 537877995 /nfs/dbraw/zinc/87/79/95/537877995.db2.gz PDWKXUINVVZPGO-UHFFFAOYSA-N 1 2 190.221 2.709 10 0 AFAELO C=Cc1ccc(-c2cccc(N)[nH+]2)cc1 725241535 537890066 /nfs/dbraw/zinc/89/00/66/537890066.db2.gz WMCQNYCYXXQWQU-UHFFFAOYSA-N 1 2 196.253 2.974 10 0 AFAELO CC[C@H]1CCC[C@H](n2c[nH+]c(N)c2)C1 725247368 537898369 /nfs/dbraw/zinc/89/83/69/537898369.db2.gz NVQSOOUUUOWUCF-UWVGGRQHSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@H]1CCC[C@@H](n2c[nH+]c(N)c2)C1 725247369 537898858 /nfs/dbraw/zinc/89/88/58/537898858.db2.gz NVQSOOUUUOWUCF-VHSXEESVSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@@H]1CCC[C@H](n2c[nH+]c(N)c2)C1 725247370 537900167 /nfs/dbraw/zinc/90/01/67/537900167.db2.gz NVQSOOUUUOWUCF-ZJUUUORDSA-N 1 2 193.294 2.607 10 0 AFAELO CCC1CCC(n2c[nH+]c(N)c2)CC1 725247437 537900742 /nfs/dbraw/zinc/90/07/42/537900742.db2.gz YLRRSIGMZXQGNN-UHFFFAOYSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@@H]1CCC[C@@H](n2c[nH+]c(N)c2)C1 725247367 537900774 /nfs/dbraw/zinc/90/07/74/537900774.db2.gz NVQSOOUUUOWUCF-NXEZZACHSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@H]1CCCC[C@H]1n1c[nH+]c(N)c1 725249079 537904245 /nfs/dbraw/zinc/90/42/45/537904245.db2.gz GCMCROFMFYDQMF-VHSXEESVSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@@H]1CCCC[C@@H]1n1c[nH+]c(N)c1 725249080 537904494 /nfs/dbraw/zinc/90/44/94/537904494.db2.gz GCMCROFMFYDQMF-ZJUUUORDSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@H]1CCCC[C@@H]1n1c[nH+]c(N)c1 725249078 537905840 /nfs/dbraw/zinc/90/58/40/537905840.db2.gz GCMCROFMFYDQMF-UWVGGRQHSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@@H]1CCCC[C@H]1n1c[nH+]c(N)c1 725249077 537906525 /nfs/dbraw/zinc/90/65/25/537906525.db2.gz GCMCROFMFYDQMF-NXEZZACHSA-N 1 2 193.294 2.607 10 0 AFAELO CC[C@H](C)Cc1ccc(N)c(C)[nH+]1 725261761 537928275 /nfs/dbraw/zinc/92/82/75/537928275.db2.gz FVXQSHBWLJDTAX-QMMMGPOBSA-N 1 2 178.279 2.561 10 0 AFAELO CC[C@@H](C)Cc1ccc(N)c(C)[nH+]1 725261760 537929683 /nfs/dbraw/zinc/92/96/83/537929683.db2.gz FVXQSHBWLJDTAX-MRVPVSSYSA-N 1 2 178.279 2.561 10 0 AFAELO CC[N@H+](CC(F)F)CC1(C)CCC1 379363200 538362254 /nfs/dbraw/zinc/36/22/54/538362254.db2.gz JJEVQWGZQZFNHF-UHFFFAOYSA-N 1 2 191.265 2.764 10 0 AFAELO CC[N@@H+](CC(F)F)CC1(C)CCC1 379363200 538362258 /nfs/dbraw/zinc/36/22/58/538362258.db2.gz JJEVQWGZQZFNHF-UHFFFAOYSA-N 1 2 191.265 2.764 10 0 AFAELO CC[C@H]([NH2+][C@H](C)C(C)C)C(F)(F)F 379401500 538391587 /nfs/dbraw/zinc/39/15/87/538391587.db2.gz KUQXQRMGGKNAPV-SFYZADRCSA-N 1 2 197.244 2.961 10 0 AFAELO CC[C@H](C)[NH2+][C@@H](C(C)C)C(F)(F)F 379399918 538394118 /nfs/dbraw/zinc/39/41/18/538394118.db2.gz HUAUCUBYZSHAMM-YUMQZZPRSA-N 1 2 197.244 2.961 10 0 AFAELO CC[C@H]([NH2+][C@@H](C)C(C)C)C(F)(F)F 379401501 538394254 /nfs/dbraw/zinc/39/42/54/538394254.db2.gz KUQXQRMGGKNAPV-YUMQZZPRSA-N 1 2 197.244 2.961 10 0 AFAELO CC[C@@H](C)[NH2+][C@@H](C(C)C)C(F)(F)F 379399917 538394726 /nfs/dbraw/zinc/39/47/26/538394726.db2.gz HUAUCUBYZSHAMM-SFYZADRCSA-N 1 2 197.244 2.961 10 0 AFAELO CC(C)[C@H]([NH2+]CC1CC1)C(F)(F)F 379412933 538407201 /nfs/dbraw/zinc/40/72/01/538407201.db2.gz LBWHXHSISBQFBD-QMMMGPOBSA-N 1 2 195.228 2.573 10 0 AFAELO CC[C@H]([NH2+]C[C@H]1C[C@H]1C)C(F)(F)F 388683213 538436098 /nfs/dbraw/zinc/43/60/98/538436098.db2.gz JEUGHUINEVEPOQ-PRJMDXOYSA-N 1 2 195.228 2.573 10 0 AFAELO CC[C@H]([NH2+]C[C@H]1C[C@@H]1C)C(F)(F)F 388683214 538436111 /nfs/dbraw/zinc/43/61/11/538436111.db2.gz JEUGHUINEVEPOQ-RNJXMRFFSA-N 1 2 195.228 2.573 10 0 AFAELO CC[C@H]([NH2+]C[C@@H]1C[C@H]1C)C(F)(F)F 388683211 538436174 /nfs/dbraw/zinc/43/61/74/538436174.db2.gz JEUGHUINEVEPOQ-CSMHCCOUSA-N 1 2 195.228 2.573 10 0 AFAELO CC[C@H]([NH2+]C[C@@H]1C[C@@H]1C)C(F)(F)F 388683212 538436425 /nfs/dbraw/zinc/43/64/25/538436425.db2.gz JEUGHUINEVEPOQ-FXQIFTODSA-N 1 2 195.228 2.573 10 0 AFAELO CCC[C@H]1C[C@@H]1Nc1cccc[nH+]1 231662133 541321931 /nfs/dbraw/zinc/32/19/31/541321931.db2.gz IKSYHDKNTHHICS-UWVGGRQHSA-N 1 2 176.263 2.682 10 0 AFAELO CCC[C@H]1C[C@H]1Nc1cccc[nH+]1 231662141 541322022 /nfs/dbraw/zinc/32/20/22/541322022.db2.gz IKSYHDKNTHHICS-VHSXEESVSA-N 1 2 176.263 2.682 10 0 AFAELO CCC[C@@H]1C[C@@H]1Nc1cccc[nH+]1 231662129 541322066 /nfs/dbraw/zinc/32/20/66/541322066.db2.gz IKSYHDKNTHHICS-ZJUUUORDSA-N 1 2 176.263 2.682 10 0 AFAELO Cc1cc(/C=C/Br)cc[nH+]1 606272273 541347720 /nfs/dbraw/zinc/34/77/20/541347720.db2.gz IUCVBNKDGOOZME-DUXPYHPUSA-N 1 2 198.063 2.756 10 0 AFAELO Cc1cccc(C(C)C)[nH+]1 39291112 1149446621 /nfs/dbraw/zinc/44/66/21/1149446621.db2.gz UWLWJASBYKVUJR-UHFFFAOYSA-N 1 2 135.210 2.513 10 0 AFAELO Cc1cccc(Nc2ccccc2N)[nH+]1 167469556 757016065 /nfs/dbraw/zinc/01/60/65/757016065.db2.gz XUPOCCMXCYTEBD-UHFFFAOYSA-N 1 2 199.257 2.716 10 0 AFAELO Fc1cc(Cl)ccc1C[NH+]1CCC1 306345077 757062003 /nfs/dbraw/zinc/06/20/03/757062003.db2.gz OXPKYRKMDMCTHG-UHFFFAOYSA-N 1 2 199.656 2.685 10 0 AFAELO Fc1cc(Cl)cc(C[NH+]2CCC2)c1 306769264 757075697 /nfs/dbraw/zinc/07/56/97/757075697.db2.gz ADIALDNGDUJQPY-UHFFFAOYSA-N 1 2 199.656 2.685 10 0 AFAELO CC[C@@H](C)[NH2+]c1ccc2c(c1)CCO2 37103791 571688298 /nfs/dbraw/zinc/68/82/98/571688298.db2.gz IPHJNDRAYQBSSI-SECBINFHSA-N 1 2 191.274 2.832 10 0 AFAELO Fc1ccc(Cl)cc1C[NH+]1CCC1 307419226 757090484 /nfs/dbraw/zinc/09/04/84/757090484.db2.gz XSOVHCUJXBHUIB-UHFFFAOYSA-N 1 2 199.656 2.685 10 0 AFAELO CC(C)CCC[C@H](C)[NH+]1CC(F)C1 308133077 757100875 /nfs/dbraw/zinc/10/08/75/757100875.db2.gz CHQKAPJJEKEFLY-JTQLQIEISA-N 1 2 187.302 2.855 10 0 AFAELO C[NH+](C)Cc1c(F)cccc1Cl 14218113 572001438 /nfs/dbraw/zinc/00/14/38/572001438.db2.gz QWVHQIKIAWOBEO-UHFFFAOYSA-N 1 2 187.645 2.541 10 0 AFAELO CC(C)CCC[C@@H](C)[NH+]1CC(F)C1 308133078 757106887 /nfs/dbraw/zinc/10/68/87/757106887.db2.gz CHQKAPJJEKEFLY-SNVBAGLBSA-N 1 2 187.302 2.855 10 0 AFAELO CCC(CC)[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300237597 572017300 /nfs/dbraw/zinc/01/73/00/572017300.db2.gz ZEXHTJLZZHPKPJ-JLLWLGSASA-N 1 2 198.354 2.691 10 0 AFAELO CCc1ccc(-c2c[nH]c[nH+]2)cc1 41168543 571979434 /nfs/dbraw/zinc/97/94/34/571979434.db2.gz DPYOCJVDJUXASR-UHFFFAOYSA-N 1 2 172.231 2.639 10 0 AFAELO Cc1ccc2[nH+]cc(Cl)c(N)c2c1 41702172 571992889 /nfs/dbraw/zinc/99/28/89/571992889.db2.gz NTVFXLCMYFHUJF-UHFFFAOYSA-N 1 2 192.649 2.779 10 0 AFAELO CC[C@H](C)[C@@H]([NH2+]N)[C@H]1CCCC1(C)C 300236275 572016145 /nfs/dbraw/zinc/01/61/45/572016145.db2.gz UPBOVPLFIBIWCI-HBNTYKKESA-N 1 2 198.354 2.691 10 0 AFAELO Cc1ccc2c([nH+]1)CCC[C@@H]2C 14723449 572016496 /nfs/dbraw/zinc/01/64/96/572016496.db2.gz CJDDOHPPRKLEKF-QMMMGPOBSA-N 1 2 161.248 2.830 10 0 AFAELO CCCC[C@H](C)[C@H]([NH2+]N)C(C)(C)C 300898013 572035109 /nfs/dbraw/zinc/03/51/09/572035109.db2.gz INMBOLBQALDRLR-UWVGGRQHSA-N 1 2 186.343 2.691 10 0 AFAELO Cc1ccc([NH+]2CCCCC2)cc1 34278664 572069257 /nfs/dbraw/zinc/06/92/57/572069257.db2.gz SEKVDGJLBQJSTO-UHFFFAOYSA-N 1 2 175.275 2.985 10 0 AFAELO C[C@H]1CCC[C@]([NH3+])(C(F)(F)F)[C@@H]1C 82862229 572157422 /nfs/dbraw/zinc/15/74/22/572157422.db2.gz UQEQWPGFCGOIES-XLPZGREQSA-N 1 2 195.228 2.702 10 0 AFAELO CC[C@H](C)C[N@H+](C)c1cccc(N)c1 37172805 572103389 /nfs/dbraw/zinc/10/33/89/572103389.db2.gz XPZDMCRWFSGSDG-JTQLQIEISA-N 1 2 192.306 2.751 10 0 AFAELO CC[C@H](C)C[N@@H+](C)c1cccc(N)c1 37172805 572103392 /nfs/dbraw/zinc/10/33/92/572103392.db2.gz XPZDMCRWFSGSDG-JTQLQIEISA-N 1 2 192.306 2.751 10 0 AFAELO C[C@H]1CC[C@@]([NH3+])(C(F)(F)F)C[C@@H]1C 82839392 572149982 /nfs/dbraw/zinc/14/99/82/572149982.db2.gz BMZMOUKOLPLRBJ-FXQIFTODSA-N 1 2 195.228 2.702 10 0 AFAELO Cc1ccc(C)c(-c2ccc[nH+]c2N)c1 69841387 572149986 /nfs/dbraw/zinc/14/99/86/572149986.db2.gz PIZZNIFIJGLJQE-UHFFFAOYSA-N 1 2 198.269 2.948 10 0 AFAELO c1cn(C[C@@H]2CC3CCC2CC3)c[nH+]1 691774271 757363564 /nfs/dbraw/zinc/36/35/64/757363564.db2.gz GKGQQGOMCOKULZ-MCIGGMRASA-N 1 2 190.290 2.709 10 0 AFAELO c1cn(C[C@H]2CC3CCC2CC3)c[nH+]1 691774270 757367190 /nfs/dbraw/zinc/36/71/90/757367190.db2.gz GKGQQGOMCOKULZ-HTAVTVPLSA-N 1 2 190.290 2.709 10 0 AFAELO CCc1ccc([C@H]([NH2+]C)C(F)F)cc1 87687399 572678939 /nfs/dbraw/zinc/67/89/39/572678939.db2.gz VKVRDIDLGUTDCN-JTQLQIEISA-N 1 2 199.244 2.775 10 0 AFAELO CCc1cccc2ccc(NC)[nH+]c12 70060477 572632956 /nfs/dbraw/zinc/63/29/56/572632956.db2.gz CWXYTMWSMNGVKX-UHFFFAOYSA-N 1 2 186.258 2.839 10 0 AFAELO COC(=[NH2+])CSc1cccc(C)c1 85107119 572660439 /nfs/dbraw/zinc/66/04/39/572660439.db2.gz BOEKSDYJWMVCCT-UHFFFAOYSA-N 1 2 195.287 2.711 10 0 AFAELO CC[NH2+][C@@H](c1ccccc1C)C(F)F 87687425 572679060 /nfs/dbraw/zinc/67/90/60/572679060.db2.gz WAGTXSHLIBQWSJ-JTQLQIEISA-N 1 2 199.244 2.911 10 0 AFAELO CC[NH2+][C@@H](c1cccc(C)c1)C(F)F 87687431 572679239 /nfs/dbraw/zinc/67/92/39/572679239.db2.gz XKOIAGUCELLVHF-JTQLQIEISA-N 1 2 199.244 2.911 10 0 AFAELO Cc1c[nH]c(-c2ccc(C)c(F)c2)[nH+]1 70653288 572720863 /nfs/dbraw/zinc/72/08/63/572720863.db2.gz YHMRCHZTACUDIB-UHFFFAOYSA-N 1 2 190.221 2.833 10 0 AFAELO Cc1c[nH+]c2c(c1)C[C@@H](C)[C@H](C)C2 49805272 572811345 /nfs/dbraw/zinc/81/13/45/572811345.db2.gz JHRKEUMLMXQNPH-NXEZZACHSA-N 1 2 175.275 2.761 10 0 AFAELO C/C=C/C[N@@H+](CCC)CC(F)F 307971108 572879853 /nfs/dbraw/zinc/87/98/53/572879853.db2.gz HBPPQTWPBQASRP-HWKANZROSA-N 1 2 177.238 2.540 10 0 AFAELO C/C=C/C[N@H+](CCC)CC(F)F 307971108 572879855 /nfs/dbraw/zinc/87/98/55/572879855.db2.gz HBPPQTWPBQASRP-HWKANZROSA-N 1 2 177.238 2.540 10 0 AFAELO COc1ccc([NH2+]CCCF)c(C)c1 88024902 572930974 /nfs/dbraw/zinc/93/09/74/572930974.db2.gz NAHWCHQXXDOESZ-UHFFFAOYSA-N 1 2 197.253 2.775 10 0 AFAELO COc1c(C)cc2c(c1C)C[C@@H](C)[NH2+]2 713793050 572951470 /nfs/dbraw/zinc/95/14/70/572951470.db2.gz DICHZRJITLNQRN-MRVPVSSYSA-N 1 2 191.274 2.669 10 0 AFAELO CCCCC[C@H](C)Nc1c[nH]c[nH+]1 308244255 573061426 /nfs/dbraw/zinc/06/14/26/573061426.db2.gz UKQSZKMBBDYFCW-VIFPVBQESA-N 1 2 181.283 2.790 10 0 AFAELO CC[NH+](CC)c1cc(N)c(C)cc1C 114316688 573072053 /nfs/dbraw/zinc/07/20/53/573072053.db2.gz XDNZKXSSBKVMAT-UHFFFAOYSA-N 1 2 192.306 2.732 10 0 AFAELO CC(C)C[C@@H](C)[C@@H](CC1CCC1)[NH2+]N 308491231 573076924 /nfs/dbraw/zinc/07/69/24/573076924.db2.gz QWRFZGVIXSSTPK-ZYHUDNBSSA-N 1 2 198.354 2.691 10 0 AFAELO CC[C@H](C)c1[nH]c2cccc(N)c2[nH+]1 82539405 573094072 /nfs/dbraw/zinc/09/40/72/573094072.db2.gz FHQVSWNFBMDGFB-ZETCQYMHSA-N 1 2 189.262 2.659 10 0 AFAELO C/C=C/Cn1c(C)[nH+]c2ccccc21 88190336 573112552 /nfs/dbraw/zinc/11/25/52/573112552.db2.gz JSRLJLCSXNRJEY-ONEGZZNKSA-N 1 2 186.258 2.921 10 0 AFAELO CC(C)=CCC[C@H](C)[NH+]1CC(F)C1 308261855 573113678 /nfs/dbraw/zinc/11/36/78/573113678.db2.gz NQSIVQRWMMTEPZ-JTQLQIEISA-N 1 2 185.286 2.775 10 0 AFAELO Cc1[nH+]cccc1NCC(C)(C)C 85712046 573121627 /nfs/dbraw/zinc/12/16/27/573121627.db2.gz WHMNPSHGQJQSLG-UHFFFAOYSA-N 1 2 178.279 2.848 10 0 AFAELO CCC/C=C\CC[N@H+](C)CC(F)F 308506932 573157123 /nfs/dbraw/zinc/15/71/23/573157123.db2.gz ZSGADGHCPXPFAZ-WAYWQWQTSA-N 1 2 191.265 2.930 10 0 AFAELO CCC/C=C\CC[N@@H+](C)CC(F)F 308506932 573157129 /nfs/dbraw/zinc/15/71/29/573157129.db2.gz ZSGADGHCPXPFAZ-WAYWQWQTSA-N 1 2 191.265 2.930 10 0 AFAELO C[C@@H]1C[C@@H](C)CC([NH3+])(C(F)(F)F)C1 82832255 573218226 /nfs/dbraw/zinc/21/82/26/573218226.db2.gz YEQJCFWLOOASKJ-RNFRBKRXSA-N 1 2 195.228 2.702 10 0 AFAELO C[C@H]1CC[C@]([NH3+])(C(F)(F)F)C[C@@H]1C 82839388 573226844 /nfs/dbraw/zinc/22/68/44/573226844.db2.gz BMZMOUKOLPLRBJ-BIIVOSGPSA-N 1 2 195.228 2.702 10 0 AFAELO CCc1[nH+]cc(Cl)n1C(C)C 258599281 573227725 /nfs/dbraw/zinc/22/77/25/573227725.db2.gz SFOYRGWNSZNZMS-UHFFFAOYSA-N 1 2 172.659 2.680 10 0 AFAELO 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PECTZBFPLZFKCA-MNOVXSKESA-N 1 2 186.343 2.691 10 0 AFAELO CCC(C)(C)Nc1c[nH+]cc(NC)c1 122021115 573687427 /nfs/dbraw/zinc/68/74/27/573687427.db2.gz LYZUCWPVKAIESU-UHFFFAOYSA-N 1 2 193.294 2.724 10 0 AFAELO CNc1c[nH+]cc(NCCC(C)C)c1 122075438 573690547 /nfs/dbraw/zinc/69/05/47/573690547.db2.gz LCZDCQNODFVUKO-UHFFFAOYSA-N 1 2 193.294 2.581 10 0 AFAELO CC(C)[C@@H](CCC1CCCCC1)[NH2+]N 126792671 573693395 /nfs/dbraw/zinc/69/33/95/573693395.db2.gz WKPISMWVEFGUFH-GFCCVEGCSA-N 1 2 198.354 2.835 10 0 AFAELO CCC[C@@H](C)Nc1c[nH+]cc(NC)c1 122069616 573693436 /nfs/dbraw/zinc/69/34/36/573693436.db2.gz JMHOAXFZLPOOJI-SECBINFHSA-N 1 2 193.294 2.724 10 0 AFAELO CCC(CC)Nc1c[nH+]cc(NC)c1 122062992 573694930 /nfs/dbraw/zinc/69/49/30/573694930.db2.gz TUPVDVNMKFDLHB-UHFFFAOYSA-N 1 2 193.294 2.724 10 0 AFAELO CC(C)[C@@H](C[C@H](C)C(C)(C)C)[NH2+]N 126849323 573696357 /nfs/dbraw/zinc/69/63/57/573696357.db2.gz INOKXEXCNCHJAF-VHSXEESVSA-N 1 2 186.343 2.547 10 0 AFAELO CC[C@H](C)[C@@H](C)Nc1c[nH+]cc(N)c1 122204753 573711103 /nfs/dbraw/zinc/71/11/03/573711103.db2.gz MNHBZLKZEORGCC-DTWKUNHWSA-N 1 2 193.294 2.510 10 0 AFAELO Cc1cc(Cl)c(C(F)F)c(N)[nH+]1 238495206 573725013 /nfs/dbraw/zinc/72/50/13/573725013.db2.gz RCHQRNPUDLXZGW-UHFFFAOYSA-N 1 2 192.596 2.563 10 0 AFAELO Cc1ccc(-c2ccc(N)[nH+]c2)s1 84005863 573742587 /nfs/dbraw/zinc/74/25/87/573742587.db2.gz IQWHDEIIGHPEQP-UHFFFAOYSA-N 1 2 190.271 2.701 10 0 AFAELO Cc1ccsc1-c1ccc(N)[nH+]c1 87018972 573742876 /nfs/dbraw/zinc/74/28/76/573742876.db2.gz ADGAGYUNDMOJPQ-UHFFFAOYSA-N 1 2 190.271 2.701 10 0 AFAELO Cc1ccc(CCC(C)C)[nH+]c1 223497159 573745706 /nfs/dbraw/zinc/74/57/06/573745706.db2.gz JSPQTJXSMXIDKA-UHFFFAOYSA-N 1 2 163.264 2.979 10 0 AFAELO CC(C)[NH2+]c1ccc(N)c(Cl)c1 79129803 573747053 /nfs/dbraw/zinc/74/70/53/573747053.db2.gz JVELPQGVGDFXLR-UHFFFAOYSA-N 1 2 184.670 2.743 10 0 AFAELO Cc1cc(C)c2c(N)c(C)ccc2[nH+]1 238497461 573747376 /nfs/dbraw/zinc/74/73/76/573747376.db2.gz QMRJRGONSFINRR-UHFFFAOYSA-N 1 2 186.258 2.742 10 0 AFAELO 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CC[C@H]1Nc2ccccc2-c2[nH+]ccn21 238318871 572556953 /nfs/dbraw/zinc/55/69/53/572556953.db2.gz HBAAQTXNFBUVKE-NSHDSACASA-N 1 2 199.257 2.884 10 0 AFAELO CCC[C@H](CC(C)C)[C@H](CC)[NH2+]N 308069321 572580412 /nfs/dbraw/zinc/58/04/12/572580412.db2.gz OJPYTUIUIGOZJN-MNOVXSKESA-N 1 2 186.343 2.691 10 0 AFAELO CCC[C@H](CC(C)C)[C@@H](CC)[NH2+]N 308069319 572578193 /nfs/dbraw/zinc/57/81/93/572578193.db2.gz OJPYTUIUIGOZJN-GHMZBOCLSA-N 1 2 186.343 2.691 10 0 AFAELO CCC[C@@H](CC(C)C)[C@H](CC)[NH2+]N 308069323 572579142 /nfs/dbraw/zinc/57/91/42/572579142.db2.gz OJPYTUIUIGOZJN-QWRGUYRKSA-N 1 2 186.343 2.691 10 0 AFAELO CCC[C@@H](CC(C)C)[C@@H](CC)[NH2+]N 308069324 572579498 /nfs/dbraw/zinc/57/94/98/572579498.db2.gz OJPYTUIUIGOZJN-WDEREUQCSA-N 1 2 186.343 2.691 10 0 AFAELO CC[C@@H](CC(C)C)[C@H]([NH2+]N)C(C)C 308068597 572586093 /nfs/dbraw/zinc/58/60/93/572586093.db2.gz NZZDQPIZMHSCFW-WDEREUQCSA-N 1 2 186.343 2.547 10 0 AFAELO CC[C@H](CC(C)C)[C@H]([NH2+]N)C(C)C 308068594 572586125 /nfs/dbraw/zinc/58/61/25/572586125.db2.gz NZZDQPIZMHSCFW-GHMZBOCLSA-N 1 2 186.343 2.547 10 0 AFAELO CC[C@H](CC(C)C)[C@@H]([NH2+]N)C(C)C 308068595 572587319 /nfs/dbraw/zinc/58/73/19/572587319.db2.gz NZZDQPIZMHSCFW-MNOVXSKESA-N 1 2 186.343 2.547 10 0 AFAELO CC[C@@H](CC(C)C)[C@@H]([NH2+]N)C(C)C 308068596 572587397 /nfs/dbraw/zinc/58/73/97/572587397.db2.gz NZZDQPIZMHSCFW-QWRGUYRKSA-N 1 2 186.343 2.547 10 0 AFAELO Cc1ccc2c(ccc3[nH]c(C)[nH+]c32)n1 95922542 572591016 /nfs/dbraw/zinc/59/10/16/572591016.db2.gz GJRKXFMQPANLDX-UHFFFAOYSA-N 1 2 197.241 2.728 10 0 AFAELO COC(=[NH2+])c1ccc(Cl)cc1C 234496081 572591112 /nfs/dbraw/zinc/59/11/12/572591112.db2.gz ZEMAFEBWLAYJGY-UHFFFAOYSA-N 1 2 183.638 2.620 10 0 AFAELO Cc1cc[nH+]c(-c2ccccc2)c1N 47207249 572594766 /nfs/dbraw/zinc/59/47/66/572594766.db2.gz RMNVCGUHIPONQM-UHFFFAOYSA-N 1 2 184.242 2.639 10 0 AFAELO CCC[C@@H](CC(C)C)[C@H]([NH2+]N)C1CC1 308069848 572596130 /nfs/dbraw/zinc/59/61/30/572596130.db2.gz PDLANTNDVVHKRU-NWDGAFQWSA-N 1 2 198.354 2.691 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/nfs/dbraw/zinc/60/39/25/572603925.db2.gz RFQLSWPBDVHCPK-QWRGUYRKSA-N 1 2 186.343 2.691 10 0 AFAELO CCC[C@@H]([NH2+]N)[C@H](CC)CC(C)C 308072305 572604287 /nfs/dbraw/zinc/60/42/87/572604287.db2.gz RFQLSWPBDVHCPK-GHMZBOCLSA-N 1 2 186.343 2.691 10 0 AFAELO CCC[C@H]([NH2+]N)[C@H](CC)CC(C)C 308072306 572606571 /nfs/dbraw/zinc/60/65/71/572606571.db2.gz RFQLSWPBDVHCPK-MNOVXSKESA-N 1 2 186.343 2.691 10 0 AFAELO C1=[NH+]Cc2cc3ccccc3cc2N1 140810721 572606778 /nfs/dbraw/zinc/60/67/78/572606778.db2.gz MONMSXTVEMIXCG-UHFFFAOYSA-N 1 2 182.226 2.794 10 0 AFAELO COC1=[NH+]C(C)=CCCC=C1C 255986158 572608645 /nfs/dbraw/zinc/60/86/45/572608645.db2.gz LSHWEPQBCRLETC-UHFFFAOYSA-N 1 2 165.236 2.675 10 0 AFAELO CC[C@H](CC(C)C)[C@H]([NH2+]N)C1CCC1 308079207 572618991 /nfs/dbraw/zinc/61/89/91/572618991.db2.gz ZUKKHQUMGMCLGP-PWSUYJOCSA-N 1 2 198.354 2.691 10 0 AFAELO CC[C@@H](CC(C)C)[C@@H]([NH2+]N)C1CCC1 308079204 572620434 /nfs/dbraw/zinc/62/04/34/572620434.db2.gz ZUKKHQUMGMCLGP-CMPLNLGQSA-N 1 2 198.354 2.691 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70235004 572668816 /nfs/dbraw/zinc/66/88/16/572668816.db2.gz TZVHIFQWPQBQEQ-HTRCEHHLSA-N 1 2 190.221 2.825 10 0 AFAELO C[C@H]1C[C@@H]1c1[nH]c2ccc(F)cc2[nH+]1 70235002 572669536 /nfs/dbraw/zinc/66/95/36/572669536.db2.gz TZVHIFQWPQBQEQ-XPUUQOCRSA-N 1 2 190.221 2.825 10 0 AFAELO Cc1cccc2[nH+]c([C@@H]3C[C@H]3C)[nH]c12 70234948 572669698 /nfs/dbraw/zinc/66/96/98/572669698.db2.gz VZVPYEYJTIFERO-RKDXNWHRSA-N 1 2 186.258 2.995 10 0 AFAELO Cc1cccc2[nH]c([C@@H]3C[C@H]3C)[nH+]c12 70234948 572669702 /nfs/dbraw/zinc/66/97/02/572669702.db2.gz VZVPYEYJTIFERO-RKDXNWHRSA-N 1 2 186.258 2.995 10 0 AFAELO CC1=C[C@@H](C)c2ccc3[nH+]ccn3c2N1 238398485 572672738 /nfs/dbraw/zinc/67/27/38/572672738.db2.gz OIODITCSAPHFMO-MRVPVSSYSA-N 1 2 199.257 2.767 10 0 AFAELO CC[NH2+][C@@H](c1ccc(C)cc1)C(F)F 87687377 572677223 /nfs/dbraw/zinc/67/72/23/572677223.db2.gz SQSCSHHXXJGACK-JTQLQIEISA-N 1 2 199.244 2.911 10 0 AFAELO CC[NH2+][C@H](c1cccc(C)c1)C(F)F 87687432 572677418 /nfs/dbraw/zinc/67/74/18/572677418.db2.gz 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572682741 /nfs/dbraw/zinc/68/27/41/572682741.db2.gz WLQXWMOUQPGBDA-LLVKDONJSA-N 1 2 199.244 2.776 10 0 AFAELO CCNc1nc([C@@H](C)CC)[nH+]cc1C 713462127 572686795 /nfs/dbraw/zinc/68/67/95/572686795.db2.gz HUMYYDWXJLFSHC-QMMMGPOBSA-N 1 2 193.294 2.730 10 0 AFAELO CC(C)C[C@@H](O)c1c[nH+]cn1C(C)C 85188990 572691215 /nfs/dbraw/zinc/69/12/15/572691215.db2.gz RNCVLVCZMGSWRU-LLVKDONJSA-N 1 2 196.294 2.544 10 0 AFAELO CCCC[C@H](O)c1c[nH+]cn1C(C)C 85188895 572692162 /nfs/dbraw/zinc/69/21/62/572692162.db2.gz PUZDEFMDBVKAME-NSHDSACASA-N 1 2 196.294 2.688 10 0 AFAELO CCCC[C@@H](O)c1c[nH+]cn1CCC 85187068 572692337 /nfs/dbraw/zinc/69/23/37/572692337.db2.gz FCGZUCYNIYSMMP-LLVKDONJSA-N 1 2 196.294 2.517 10 0 AFAELO CCCC[C@H](O)c1c[nH+]cn1CCC 85187066 572692548 /nfs/dbraw/zinc/69/25/48/572692548.db2.gz FCGZUCYNIYSMMP-NSHDSACASA-N 1 2 196.294 2.517 10 0 AFAELO COC(=[NH2+])c1csc2ccccc12 54462916 572693103 /nfs/dbraw/zinc/69/31/03/572693103.db2.gz VGGBOXVDLXYACW-UHFFFAOYSA-N 1 2 191.255 2.873 10 0 AFAELO 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186.258 2.798 10 0 AFAELO CNc1ccc2c(C)cc(F)cc2[nH+]1 85732660 573128604 /nfs/dbraw/zinc/12/86/04/573128604.db2.gz RSTINURNRUKXBU-UHFFFAOYSA-N 1 2 190.221 2.724 10 0 AFAELO Cc1cc2c(C)cc(F)cc2[nH+]c1N 85732506 573129295 /nfs/dbraw/zinc/12/92/95/573129295.db2.gz MDYRNKUAORGTHX-UHFFFAOYSA-N 1 2 190.221 2.573 10 0 AFAELO Cc1[nH]c(C)c(-c2cccs2)[nH+]1 258533217 573129563 /nfs/dbraw/zinc/12/95/63/573129563.db2.gz INCDIWWPISXJKP-UHFFFAOYSA-N 1 2 178.260 2.755 10 0 AFAELO C[N@@H+](c1ccc(O)cc1)C1CCCC1 238298972 573136296 /nfs/dbraw/zinc/13/62/96/573136296.db2.gz MCYWUBQQMDAFFH-UHFFFAOYSA-N 1 2 191.274 2.771 10 0 AFAELO C[N@H+](c1ccc(O)cc1)C1CCCC1 238298972 573136300 /nfs/dbraw/zinc/13/63/00/573136300.db2.gz MCYWUBQQMDAFFH-UHFFFAOYSA-N 1 2 191.274 2.771 10 0 AFAELO Cc1cccc2[nH+]c(CC(C)C)cn12 257955071 573139886 /nfs/dbraw/zinc/13/98/86/573139886.db2.gz MSWFCLGHZSAMFZ-UHFFFAOYSA-N 1 2 188.274 2.841 10 0 AFAELO CCc1c[nH+]c(C2CCCC2)[nH]1 238299578 573141817 /nfs/dbraw/zinc/14/18/17/573141817.db2.gz 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573152863 /nfs/dbraw/zinc/15/28/63/573152863.db2.gz RVFBKDOEHBQNRL-UHFFFAOYSA-N 1 2 195.228 2.846 10 0 AFAELO C[C@]([NH3+])(C1CCCCC1)C(F)(F)F 82670746 573154207 /nfs/dbraw/zinc/15/42/07/573154207.db2.gz WOSYLJKUXNPVAA-QMMMGPOBSA-N 1 2 195.228 2.846 10 0 AFAELO C[C@@]([NH3+])(C1CCCCC1)C(F)(F)F 82670744 573154228 /nfs/dbraw/zinc/15/42/28/573154228.db2.gz WOSYLJKUXNPVAA-MRVPVSSYSA-N 1 2 195.228 2.846 10 0 AFAELO [NH3+]C1(C(F)(F)F)CCCCCCC1 82670742 573154463 /nfs/dbraw/zinc/15/44/63/573154463.db2.gz NUSFCZOCIVNQQE-UHFFFAOYSA-N 1 2 195.228 2.991 10 0 AFAELO CNc1[nH+]ccc2c(C)cc(F)cc12 123732737 573155040 /nfs/dbraw/zinc/15/50/40/573155040.db2.gz VNTCJGKAPIQTIL-UHFFFAOYSA-N 1 2 190.221 2.724 10 0 AFAELO CNc1[nH+]ccc2ccc(Cl)cc12 123733845 573155357 /nfs/dbraw/zinc/15/53/57/573155357.db2.gz PYRRQHAFSIBUOC-UHFFFAOYSA-N 1 2 192.649 2.930 10 0 AFAELO Cc1cc(F)ccc1-c1[nH]cc[nH+]1 82703683 573162066 /nfs/dbraw/zinc/16/20/66/573162066.db2.gz UALPCKZMVIVVBN-UHFFFAOYSA-N 1 2 176.194 2.524 10 0 AFAELO Cc1cc(-c2cccs2)c[nH+]c1N 82730027 573167516 /nfs/dbraw/zinc/16/75/16/573167516.db2.gz ZZSTURGRSAPXOC-UHFFFAOYSA-N 1 2 190.271 2.701 10 0 AFAELO CCOc1cccc(/C=C/[NH3+])c1Cl 238303606 573168816 /nfs/dbraw/zinc/16/88/16/573168816.db2.gz FPZDFRQDJWKGDI-VOTSOKGWSA-N 1 2 197.665 2.668 10 0 AFAELO CC(C)[C@H]([NH3+])c1cccc(S)c1 104676086 573169822 /nfs/dbraw/zinc/16/98/22/573169822.db2.gz RWLBMPYRPZHMNY-JTQLQIEISA-N 1 2 181.304 2.631 10 0 AFAELO [NH3+][C@H](CC1CC1)c1ccccc1S 104676452 573169980 /nfs/dbraw/zinc/16/99/80/573169980.db2.gz CZTQGIBKVCWZKE-SNVBAGLBSA-N 1 2 193.315 2.775 10 0 AFAELO CC(C)[C@@H]([NH3+])c1cccc(S)c1 104676091 573170008 /nfs/dbraw/zinc/17/00/08/573170008.db2.gz RWLBMPYRPZHMNY-SNVBAGLBSA-N 1 2 181.304 2.631 10 0 AFAELO Sc1ccc([C@H]2CCCC[NH2+]2)cc1 104678199 573171019 /nfs/dbraw/zinc/17/10/19/573171019.db2.gz ZFCQFHMHGQVYBE-LLVKDONJSA-N 1 2 193.315 2.790 10 0 AFAELO [NH3+][C@@H](CC1CC1)c1ccccc1S 104677472 573172577 /nfs/dbraw/zinc/17/25/77/573172577.db2.gz CZTQGIBKVCWZKE-JTQLQIEISA-N 1 2 193.315 2.775 10 0 AFAELO [NH3+][C@H](CC1CC1)c1ccc(S)cc1 104678194 573172786 /nfs/dbraw/zinc/17/27/86/573172786.db2.gz JREMCVFXEIJMKH-LLVKDONJSA-N 1 2 193.315 2.775 10 0 AFAELO CCC[C@H]([NH3+])c1cccc(S)c1 104676097 573172819 /nfs/dbraw/zinc/17/28/19/573172819.db2.gz VLULBFWDZPBEIL-JTQLQIEISA-N 1 2 181.304 2.775 10 0 AFAELO [NH3+][C@@H](CC1CC1)c1ccc(S)cc1 104675644 573173172 /nfs/dbraw/zinc/17/31/72/573173172.db2.gz JREMCVFXEIJMKH-NSHDSACASA-N 1 2 193.315 2.775 10 0 AFAELO Sc1ccccc1[C@@H]1CCCC[NH2+]1 104677474 573173423 /nfs/dbraw/zinc/17/34/23/573173423.db2.gz NVOLHIVPSZNWIL-JTQLQIEISA-N 1 2 193.315 2.790 10 0 AFAELO [NH3+]C1(c2ccc(S)cc2)CCCC1 104675650 573173715 /nfs/dbraw/zinc/17/37/15/573173715.db2.gz KBIJQVKSUPNFKQ-UHFFFAOYSA-N 1 2 193.315 2.703 10 0 AFAELO Sc1ccccc1[C@H]1CCCC[NH2+]1 104676455 573173911 /nfs/dbraw/zinc/17/39/11/573173911.db2.gz NVOLHIVPSZNWIL-SNVBAGLBSA-N 1 2 193.315 2.790 10 0 AFAELO Sc1ccc([C@@H]2CCCC[NH2+]2)cc1 104675647 573174319 /nfs/dbraw/zinc/17/43/19/573174319.db2.gz ZFCQFHMHGQVYBE-NSHDSACASA-N 1 2 193.315 2.790 10 0 AFAELO CCC[C@@H]([NH3+])c1cccc(S)c1 104676100 573174360 /nfs/dbraw/zinc/17/43/60/573174360.db2.gz VLULBFWDZPBEIL-SNVBAGLBSA-N 1 2 181.304 2.775 10 0 AFAELO CC[NH2+][C@@H](C)c1cccc(S)c1 82761704 573177169 /nfs/dbraw/zinc/17/71/69/573177169.db2.gz QHNOFFUBUHXYOR-QMMMGPOBSA-N 1 2 181.304 2.646 10 0 AFAELO CCO[NH2+]C[C@@H](C)C1CCCCC1 308293667 573177776 /nfs/dbraw/zinc/17/77/76/573177776.db2.gz PFZAQPFEBARYJG-SNVBAGLBSA-N 1 2 185.311 2.744 10 0 AFAELO CCO[NH2+]C[C@H](C)C1CCCCC1 308293666 573177974 /nfs/dbraw/zinc/17/79/74/573177974.db2.gz PFZAQPFEBARYJG-JTQLQIEISA-N 1 2 185.311 2.744 10 0 AFAELO C=Cc1ccc(-n2cc[nH+]c2)cc1 82762055 573178627 /nfs/dbraw/zinc/17/86/27/573178627.db2.gz LFQDCPWINPWYMZ-UHFFFAOYSA-N 1 2 170.215 2.515 10 0 AFAELO CC[NH2+][C@H](C)c1cccc(S)c1 82761705 573179015 /nfs/dbraw/zinc/17/90/15/573179015.db2.gz QHNOFFUBUHXYOR-MRVPVSSYSA-N 1 2 181.304 2.646 10 0 AFAELO CNc1ccc([NH2+]C(C)(C)C)cc1 259356118 573180933 /nfs/dbraw/zinc/18/09/33/573180933.db2.gz UEDPQAYJWNSOGZ-UHFFFAOYSA-N 1 2 178.279 2.939 10 0 AFAELO C[NH2+]c1ccc(NC(C)(C)C)cc1 259356118 573180937 /nfs/dbraw/zinc/18/09/37/573180937.db2.gz UEDPQAYJWNSOGZ-UHFFFAOYSA-N 1 2 178.279 2.939 10 0 AFAELO [NH3+][C@@H](CC1CC1)c1cccc(S)c1 104684419 573182680 /nfs/dbraw/zinc/18/26/80/573182680.db2.gz AXKITXGNYYNNHZ-NSHDSACASA-N 1 2 193.315 2.775 10 0 AFAELO CCc1cc(C)[nH+]c2c(O)cccc12 142179381 573185601 /nfs/dbraw/zinc/18/56/01/573185601.db2.gz JNGWEOIDBKBACU-UHFFFAOYSA-N 1 2 187.242 2.811 10 0 AFAELO [NH3+][C@H](CC1CC1)c1cccc(S)c1 104684417 573185544 /nfs/dbraw/zinc/18/55/44/573185544.db2.gz AXKITXGNYYNNHZ-LLVKDONJSA-N 1 2 193.315 2.775 10 0 AFAELO Sc1cccc([C@H]2CCCC[NH2+]2)c1 104683953 573187331 /nfs/dbraw/zinc/18/73/31/573187331.db2.gz WNQNBAHNLWOYKY-LLVKDONJSA-N 1 2 193.315 2.790 10 0 AFAELO C[C@@H]1C[C@@]1(C)C[NH2+]c1ccc(O)cc1 714650231 573210254 /nfs/dbraw/zinc/21/02/54/573210254.db2.gz AYUFDPGOLCNXDP-SKDRFNHKSA-N 1 2 191.274 2.850 10 0 AFAELO Cc1[nH+]cccc1NC[C@]1(C)C[C@H]1C 714651084 573213370 /nfs/dbraw/zinc/21/33/70/573213370.db2.gz CVPWCUDMEYZVCQ-SKDRFNHKSA-N 1 2 190.290 2.848 10 0 AFAELO C[C@H]1C[C@]1(C)C[NH2+]c1ccc(O)cc1 714650221 573213422 /nfs/dbraw/zinc/21/34/22/573213422.db2.gz AYUFDPGOLCNXDP-JOYOIKCWSA-N 1 2 191.274 2.850 10 0 AFAELO C[C@H]1CC(n2cc[nH+]c2)C[C@H](C)C1 82833885 573218736 /nfs/dbraw/zinc/21/87/36/573218736.db2.gz NITHGEAWJLYTPZ-NXEZZACHSA-N 1 2 178.279 2.880 10 0 AFAELO COc1ccc2[nH]c(C)[nH+]c2c1Cl 115749136 573218756 /nfs/dbraw/zinc/21/87/56/573218756.db2.gz AAUJJLCCEBVPSJ-UHFFFAOYSA-N 1 2 196.637 2.533 10 0 AFAELO C[C@@H]1CC(n2cc[nH+]c2)C[C@@H](C)C1 82833884 573219458 /nfs/dbraw/zinc/21/94/58/573219458.db2.gz NITHGEAWJLYTPZ-UWVGGRQHSA-N 1 2 178.279 2.880 10 0 AFAELO C[C@H]1C[C@H](C)CC([NH3+])(C(F)(F)F)C1 82832254 573220291 /nfs/dbraw/zinc/22/02/91/573220291.db2.gz YEQJCFWLOOASKJ-BQBZGAKWSA-N 1 2 195.228 2.702 10 0 AFAELO c1ccc2c(-c3[nH]cc[nH+]3)c[nH]c2c1 115864369 573223700 /nfs/dbraw/zinc/22/37/00/573223700.db2.gz DHILCDYJTLATRY-UHFFFAOYSA-N 1 2 183.214 2.558 10 0 AFAELO C=CC1=CCC[C@@H](Cc2c[nH]c[nH+]2)C1 115897105 573228149 /nfs/dbraw/zinc/22/81/49/573228149.db2.gz FXFHMVHYSHJDJN-LLVKDONJSA-N 1 2 188.274 2.865 10 0 AFAELO C=CC1=CCC[C@@H](Cc2c[nH+]c[nH]2)C1 115897105 573228153 /nfs/dbraw/zinc/22/81/53/573228153.db2.gz FXFHMVHYSHJDJN-LLVKDONJSA-N 1 2 188.274 2.865 10 0 AFAELO C[C@H]1C[C@@H](n2cc[nH+]c2)CC[C@H]1C 82844863 573231397 /nfs/dbraw/zinc/23/13/97/573231397.db2.gz PCQMJCZZHHJVOB-VWYCJHECSA-N 1 2 178.279 2.880 10 0 AFAELO C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1Nc1cccc[nH+]1 716610533 573231475 /nfs/dbraw/zinc/23/14/75/573231475.db2.gz HFTNPLQJTDMYOT-YTWAJWBKSA-N 1 2 188.274 2.538 10 0 AFAELO CNc1c(Cl)c[nH+]c2ccccc12 238323222 573232317 /nfs/dbraw/zinc/23/23/17/573232317.db2.gz RWBSYKIKTRTMEW-UHFFFAOYSA-N 1 2 192.649 2.930 10 0 AFAELO C[C@H]1C[C@H](n2cc[nH+]c2)CC[C@H]1C 82844866 573232332 /nfs/dbraw/zinc/23/23/32/573232332.db2.gz PCQMJCZZHHJVOB-OUAUKWLOSA-N 1 2 178.279 2.880 10 0 AFAELO C[C@@H]1C[C@@H]1[C@H]1C[C@H]1Nc1cccc[nH+]1 716610507 573232402 /nfs/dbraw/zinc/23/24/02/573232402.db2.gz HFTNPLQJTDMYOT-LMLFDSFASA-N 1 2 188.274 2.538 10 0 AFAELO c1[nH]cc(C[C@H]2CCC3=C2CCC3)[nH+]1 115902723 573232581 /nfs/dbraw/zinc/23/25/81/573232581.db2.gz CYUYWRBAYDTYIH-SNVBAGLBSA-N 1 2 188.274 2.843 10 0 AFAELO c1[nH]c(C[C@H]2CCC3=C2CCC3)c[nH+]1 115902723 573232586 /nfs/dbraw/zinc/23/25/86/573232586.db2.gz CYUYWRBAYDTYIH-SNVBAGLBSA-N 1 2 188.274 2.843 10 0 AFAELO C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1Nc1cccc[nH+]1 716610512 573233281 /nfs/dbraw/zinc/23/32/81/573233281.db2.gz HFTNPLQJTDMYOT-RCWTZXSCSA-N 1 2 188.274 2.538 10 0 AFAELO C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1Nc1cccc[nH+]1 716610517 573233645 /nfs/dbraw/zinc/23/36/45/573233645.db2.gz HFTNPLQJTDMYOT-VPOLOUISSA-N 1 2 188.274 2.538 10 0 AFAELO C[NH2+]c1c(C)c(C)c(OC)c(C)c1C 238322455 573234882 /nfs/dbraw/zinc/23/48/82/573234882.db2.gz VJWRIRURUYQBTN-UHFFFAOYSA-N 1 2 193.290 2.971 10 0 AFAELO Cc1ccc2c(c1)[nH+]c(C1CC1)n2C 258604126 573240421 /nfs/dbraw/zinc/24/04/21/573240421.db2.gz NNLTULDXSSFJDD-UHFFFAOYSA-N 1 2 186.258 2.759 10 0 AFAELO CSC(=[NH2+])c1sccc1C 259046741 573241179 /nfs/dbraw/zinc/24/11/79/573241179.db2.gz CTHJEBRERBZYNH-UHFFFAOYSA-N 1 2 171.290 2.745 10 0 AFAELO CCCC[C@@H](C)Nc1cc(C)[nH+]cn1 50889358 573242469 /nfs/dbraw/zinc/24/24/69/573242469.db2.gz JPYLJIBKVJABHC-SECBINFHSA-N 1 2 193.294 2.776 10 0 AFAELO C[C@@H]1CC[C@@H](C)[C@]([NH3+])(C(F)(F)F)C1 82862226 573245116 /nfs/dbraw/zinc/24/51/16/573245116.db2.gz KIZSUQBGINOKLR-PRJMDXOYSA-N 1 2 195.228 2.702 10 0 AFAELO C[C@@H]1CCC[C@]([NH3+])(C(F)(F)F)[C@@H]1C 82862228 573246081 /nfs/dbraw/zinc/24/60/81/573246081.db2.gz UQEQWPGFCGOIES-BWZBUEFSSA-N 1 2 195.228 2.702 10 0 AFAELO C[NH2+]c1ccc2c(c1)C(C)(C)[C@H](C)N2 238317237 573246261 /nfs/dbraw/zinc/24/62/61/573246261.db2.gz MFALOCCVGGTOOH-QMMMGPOBSA-N 1 2 190.290 2.820 10 0 AFAELO C[C@@H]1CCC[C@@]([NH3+])(C(F)(F)F)[C@@H]1C 82862230 573246436 /nfs/dbraw/zinc/24/64/36/573246436.db2.gz UQEQWPGFCGOIES-PRJMDXOYSA-N 1 2 195.228 2.702 10 0 AFAELO C[NH2+]c1ccc2c(c1)C(C)(C)[C@@H](C)N2 238317278 573248224 /nfs/dbraw/zinc/24/82/24/573248224.db2.gz MFALOCCVGGTOOH-MRVPVSSYSA-N 1 2 190.290 2.820 10 0 AFAELO CC(C)C(CNc1c[nH]c[nH+]1)C(C)C 308522330 573248570 /nfs/dbraw/zinc/24/85/70/573248570.db2.gz PJGRNYAYCXTPQY-UHFFFAOYSA-N 1 2 195.310 2.750 10 0 AFAELO CCn1cc(CSC(C)C)[nH+]c1C 258247706 573251177 /nfs/dbraw/zinc/25/11/77/573251177.db2.gz QZRHNMJWGQAISF-UHFFFAOYSA-N 1 2 198.335 2.853 10 0 AFAELO CCCC[NH2+]c1ccc(NC)cc1 259391676 573251283 /nfs/dbraw/zinc/25/12/83/573251283.db2.gz WYHDUBUQVMFRMM-UHFFFAOYSA-N 1 2 178.279 2.940 10 0 AFAELO CCCCNc1ccc([NH2+]C)cc1 259391676 573251287 /nfs/dbraw/zinc/25/12/87/573251287.db2.gz WYHDUBUQVMFRMM-UHFFFAOYSA-N 1 2 178.279 2.940 10 0 AFAELO CC(C)C[NH2+]c1ccc(O)c(F)c1 82878764 573252343 /nfs/dbraw/zinc/25/23/43/573252343.db2.gz JHOVXAPZAXRKOS-UHFFFAOYSA-N 1 2 183.226 2.599 10 0 AFAELO CC(C)CC[NH2+]c1ccc(O)c(F)c1 82878643 573254088 /nfs/dbraw/zinc/25/40/88/573254088.db2.gz JKUMRBNUNJTEAX-UHFFFAOYSA-N 1 2 197.253 2.989 10 0 AFAELO CC[C@H](C)C[NH2+]c1ccc(O)c(F)c1 82878687 573254713 /nfs/dbraw/zinc/25/47/13/573254713.db2.gz BPWMTOJAODJJTP-QMMMGPOBSA-N 1 2 197.253 2.989 10 0 AFAELO CC(C)(C)C[NH2+]c1ccc(O)c(F)c1 82878698 573255896 /nfs/dbraw/zinc/25/58/96/573255896.db2.gz NMYIOJHFTUHXMS-UHFFFAOYSA-N 1 2 197.253 2.989 10 0 AFAELO CC[C@@H](C)C[NH2+]c1ccc(O)c(F)c1 82878685 573256125 /nfs/dbraw/zinc/25/61/25/573256125.db2.gz BPWMTOJAODJJTP-MRVPVSSYSA-N 1 2 197.253 2.989 10 0 AFAELO CC[C@]1(C)Nc2ccccc2C(=[NH2+])O1 238319206 573256438 /nfs/dbraw/zinc/25/64/38/573256438.db2.gz PPGHGDWTUJVGJJ-LLVKDONJSA-N 1 2 190.246 2.580 10 0 AFAELO CC(C)=CC[NH2+]N1[C@@H](C)CCC[C@H]1C 235558145 573259403 /nfs/dbraw/zinc/25/94/03/573259403.db2.gz VSYYMHJGKNJYSE-TXEJJXNPSA-N 1 2 196.338 2.720 10 0 AFAELO CCn1c[nH+]c(CSC(C)C)c1 258273790 573268921 /nfs/dbraw/zinc/26/89/21/573268921.db2.gz SSQXVAKINGUNCU-UHFFFAOYSA-N 1 2 184.308 2.545 10 0 AFAELO COc1ccc(C(=[NH2+])SC)cc1F 258617092 573269076 /nfs/dbraw/zinc/26/90/76/573269076.db2.gz PSEJHDMKXLSSFZ-UHFFFAOYSA-N 1 2 199.250 2.523 10 0 AFAELO C[C@@H]([NH2+]C(C)(C)C1CC1)C(F)(F)F 393580515 573278427 /nfs/dbraw/zinc/27/84/27/573278427.db2.gz HBGDOJWKIZRAFE-ZCFIWIBFSA-N 1 2 195.228 2.715 10 0 AFAELO Cc1cccc2c1[NH2+]c1c[nH]c(=O)cc1-2 257990303 573279836 /nfs/dbraw/zinc/27/98/36/573279836.db2.gz FHINMBWECUAUKQ-UHFFFAOYSA-N 1 2 198.225 2.730 10 0 AFAELO CCc1[nH]c[nH+]c1-c1ccccc1 116537981 573289084 /nfs/dbraw/zinc/28/90/84/573289084.db2.gz BKEWFNBVYWTSQR-UHFFFAOYSA-N 1 2 172.231 2.639 10 0 AFAELO C=C(c1cccc(C)c1)c1[nH]cc[nH+]1 116556801 573293039 /nfs/dbraw/zinc/29/30/39/573293039.db2.gz TUXDRFXCLGQTJF-UHFFFAOYSA-N 1 2 184.242 2.780 10 0 AFAELO CC1CCC(C[C@@H]([NH2+]N)C(C)C)CC1 308545096 573309521 /nfs/dbraw/zinc/30/95/21/573309521.db2.gz VKIDMGBENKTFPR-HTAVTVPLSA-N 1 2 198.354 2.691 10 0 AFAELO c1ccc2c(c1)CC[C@H]2Nc1c[nH]c[nH+]1 308858222 573312627 /nfs/dbraw/zinc/31/26/27/573312627.db2.gz QQAYOIKYSXWYMM-LLVKDONJSA-N 1 2 199.257 2.509 10 0 AFAELO CC1(C[NH2+]OC2CCCC2)CCC1 308346769 573318513 /nfs/dbraw/zinc/31/85/13/573318513.db2.gz VXCWIDYNMUZLAU-UHFFFAOYSA-N 1 2 183.295 2.640 10 0 AFAELO Cc1c(C)c2c(c(C)c1O)CCC[NH2+]2 197304258 573327238 /nfs/dbraw/zinc/32/72/38/573327238.db2.gz DZSLAOSJVBCKPL-UHFFFAOYSA-N 1 2 191.274 2.676 10 0 AFAELO CC1(C)C(Nc2cccc[nH+]2)C1(C)C 86240478 573330279 /nfs/dbraw/zinc/33/02/79/573330279.db2.gz DZCYZNNCOHAELJ-UHFFFAOYSA-N 1 2 190.290 2.928 10 0 AFAELO CCC1([C@@H]([NH2+]N)C(C)(C)C)CCCC1 132789446 573336231 /nfs/dbraw/zinc/33/62/31/573336231.db2.gz GLPPSQYVARMMGN-JTQLQIEISA-N 1 2 198.354 2.835 10 0 AFAELO CCC1([C@H]([NH2+]N)C(C)(C)C)CCCC1 132789279 573340494 /nfs/dbraw/zinc/34/04/94/573340494.db2.gz GLPPSQYVARMMGN-SNVBAGLBSA-N 1 2 198.354 2.835 10 0 AFAELO CC[C@H]([NH2+]CC(F)(F)F)C(C)(C)C 308360804 573345847 /nfs/dbraw/zinc/34/58/47/573345847.db2.gz MECDLONWSASHBU-ZETCQYMHSA-N 1 2 197.244 2.963 10 0 AFAELO CC(C)C(C(C)C)[C@@H](CC1CC1)[NH2+]N 308558945 573352804 /nfs/dbraw/zinc/35/28/04/573352804.db2.gz UVTBNSQNSBTSTC-LLVKDONJSA-N 1 2 198.354 2.547 10 0 AFAELO CCC1([C@H]([NH2+]N)[C@H](C)CC(C)C)CC1 308563051 573360425 /nfs/dbraw/zinc/36/04/25/573360425.db2.gz YPFKTJSXWUCMKH-GHMZBOCLSA-N 1 2 198.354 2.691 10 0 AFAELO CCC1([C@@H]([NH2+]N)[C@@H](C)CC(C)C)CC1 308563054 573362789 /nfs/dbraw/zinc/36/27/89/573362789.db2.gz YPFKTJSXWUCMKH-QWRGUYRKSA-N 1 2 198.354 2.691 10 0 AFAELO CCO[NH2+][C@H](CC)C[C@@H](C)CC 133054625 573366900 /nfs/dbraw/zinc/36/69/00/573366900.db2.gz ARKVAUMENLVDKS-VHSXEESVSA-N 1 2 173.300 2.742 10 0 AFAELO CC[C@@H](C)[C@@H](C)[NH2+]OCC(C)C 133115071 573367967 /nfs/dbraw/zinc/36/79/67/573367967.db2.gz SLYZELWENUFZAL-NXEZZACHSA-N 1 2 173.300 2.598 10 0 AFAELO CCCCCC[C@H](C)[NH2+]OCC 133059913 573368148 /nfs/dbraw/zinc/36/81/48/573368148.db2.gz MZLCSOATYXLQMM-JTQLQIEISA-N 1 2 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