smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)NC(=O)NC1=O ZINC000005033430 388761218 /nfs/dbraw/zinc/76/12/18/388761218.db2.gz QQXBLGOJPJQFNW-UHFFFAOYSA-N -1 2 289.247 0.437 50 0 CCAALM Cc1c(C(=O)[O-])cccc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127096930 544603589 /nfs/dbraw/zinc/60/35/89/544603589.db2.gz PYLWIDHWGOMYOU-UHFFFAOYSA-N -1 2 297.296 0.018 50 0 CCAALM CCCC[C@H](NC(=O)C1=NN(C)C(=O)C1)C(=O)[O-] ZINC000585134650 359251633 /nfs/dbraw/zinc/25/16/33/359251633.db2.gz DOHPXYGBDCLCPT-ZETCQYMHSA-N -1 2 255.274 0.499 50 0 CCAALM Cc1nc2[nH]c(CC(=O)[O-])nn2c(=O)c1Br ZINC000018146001 170744028 /nfs/dbraw/zinc/74/40/28/170744028.db2.gz CAASPFVVBXJIPK-UHFFFAOYSA-N -1 2 287.073 0.528 50 0 CCAALM O=C(COc1ccccc1[P@](=O)([O-])O)N1CCCCC1 ZINC000002783507 347972932 /nfs/dbraw/zinc/97/29/32/347972932.db2.gz BOPSYFFEUYXJSI-UHFFFAOYSA-N -1 2 299.263 0.881 50 0 CCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N1CCCCC1 ZINC000002783507 347972936 /nfs/dbraw/zinc/97/29/36/347972936.db2.gz BOPSYFFEUYXJSI-UHFFFAOYSA-N -1 2 299.263 0.881 50 0 CCAALM CP(=O)([O-])C[NH+]1CCN(C[P@](C)(=O)[O-])CC1 ZINC000019730930 388793823 /nfs/dbraw/zinc/79/38/23/388793823.db2.gz WQJLZHJCVAUDMU-UHFFFAOYSA-N -1 2 270.206 0.319 50 0 CCAALM CP(=O)([O-])C[NH+]1CCN(C[P@@](C)(=O)[O-])CC1 ZINC000019730930 388793827 /nfs/dbraw/zinc/79/38/27/388793827.db2.gz WQJLZHJCVAUDMU-UHFFFAOYSA-N -1 2 270.206 0.319 50 0 CCAALM CP(=O)([O-])CN1CC[NH+](C[P@@](C)(=O)[O-])CC1 ZINC000019730930 388793829 /nfs/dbraw/zinc/79/38/29/388793829.db2.gz WQJLZHJCVAUDMU-UHFFFAOYSA-N -1 2 270.206 0.319 50 0 CCAALM CP(=O)([O-])CN1CC[NH+](C[P@](C)(=O)[O-])CC1 ZINC000019730930 388793831 /nfs/dbraw/zinc/79/38/31/388793831.db2.gz WQJLZHJCVAUDMU-UHFFFAOYSA-N -1 2 270.206 0.319 50 0 CCAALM O=C(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)c1cn[nH]n1 ZINC000534590832 328318026 /nfs/dbraw/zinc/31/80/26/328318026.db2.gz CIADVHGPESJPNF-LBPRGKRZSA-N -1 2 286.339 0.594 50 0 CCAALM O=C(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)c1cnn[nH]1 ZINC000534590832 328318028 /nfs/dbraw/zinc/31/80/28/328318028.db2.gz CIADVHGPESJPNF-LBPRGKRZSA-N -1 2 286.339 0.594 50 0 CCAALM O=C(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)c1cnn[nH]1 ZINC000534590832 328318029 /nfs/dbraw/zinc/31/80/29/328318029.db2.gz CIADVHGPESJPNF-LBPRGKRZSA-N -1 2 286.339 0.594 50 0 CCAALM O=C([O-])C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000037656104 348197616 /nfs/dbraw/zinc/19/76/16/348197616.db2.gz NJNHEUHDILUVAE-UHFFFAOYSA-N -1 2 290.263 0.180 50 0 CCAALM CN1C(C(=O)[O-])=C(O)c2ccccc2S1(=O)=O ZINC000101311446 389072482 /nfs/dbraw/zinc/07/24/82/389072482.db2.gz HTZOXRHYFAORSJ-UHFFFAOYSA-N -1 2 255.251 0.632 50 0 CCAALM COc1ccc(NS(=O)(=O)c2cn[nH]c2)c(C(=O)[O-])c1 ZINC000148545381 524697571 /nfs/dbraw/zinc/69/75/71/524697571.db2.gz JQNXPTKOYIPHAT-UHFFFAOYSA-N -1 2 297.292 0.917 50 0 CCAALM O=C([O-])c1nn(-c2cccc(F)c2)c(O)cc1=O ZINC000082415000 177984172 /nfs/dbraw/zinc/98/41/72/177984172.db2.gz DQFHGWGYSJFRHZ-UHFFFAOYSA-N -1 2 250.185 0.775 50 0 CCAALM O=C(COc1ccccc1[P@](=O)([O-])O)NC1CCCC1 ZINC000009306561 348013900 /nfs/dbraw/zinc/01/39/00/348013900.db2.gz OUYPHOGRFCIRMR-UHFFFAOYSA-N -1 2 299.263 0.927 50 0 in-vitro CCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)NC1CCCC1 ZINC000009306561 348013901 /nfs/dbraw/zinc/01/39/01/348013901.db2.gz OUYPHOGRFCIRMR-UHFFFAOYSA-N -1 2 299.263 0.927 50 0 in-vitro CCAALM CCOC(=O)[C@H](CCC(=O)[O-])NC(=O)C(F)(F)F ZINC000016125522 348044464 /nfs/dbraw/zinc/04/44/64/348044464.db2.gz FDYYYAZAOZPMTO-YFKPBYRVSA-N -1 2 271.191 0.461 50 0 CCAALM CC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)O)C1 ZINC000090225701 349429195 /nfs/dbraw/zinc/42/91/95/349429195.db2.gz NBIUCLGHGBNZCI-UHFFFAOYSA-N -1 2 259.258 0.783 50 0 CCAALM CCCC[C@@H](CCCc1c(O)[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000006757044 397372831 /nfs/dbraw/zinc/37/28/31/397372831.db2.gz PDOCFQKZAQUNGN-QMMMGPOBSA-N -1 2 284.312 0.983 50 0 CCAALM CS(=O)(=O)[N-]C(=O)c1cc(F)c(O)cc1F ZINC000113664450 349818477 /nfs/dbraw/zinc/81/84/77/349818477.db2.gz DWBVTHBWWKFOSO-UHFFFAOYSA-N -1 2 251.210 0.360 50 0 CCAALM CC[C@@H](C)[C@H](NC(=O)CCc1cc(=O)[nH]o1)C(=O)[O-] ZINC000217707556 351949926 /nfs/dbraw/zinc/94/99/26/351949926.db2.gz XNNZKWIUQLHGCQ-HQJQHLMTSA-N -1 2 270.285 0.928 50 0 biogenic CCAALM CC[NH+](CC)C[C@@H](C[P@@](=O)([O-])O)P(=O)([O-])O ZINC000003117575 347978032 /nfs/dbraw/zinc/97/80/32/347978032.db2.gz WMSYKJURZITNIY-ZETCQYMHSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@@H](C[P@](=O)([O-])O)P(=O)([O-])O ZINC000003117575 347978039 /nfs/dbraw/zinc/97/80/39/347978039.db2.gz WMSYKJURZITNIY-ZETCQYMHSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@@H](CP(=O)([O-])O)[P@@](=O)([O-])O ZINC000003117575 347978041 /nfs/dbraw/zinc/97/80/41/347978041.db2.gz WMSYKJURZITNIY-ZETCQYMHSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@@H](CP(=O)([O-])O)[P@](=O)([O-])O ZINC000003117575 347978045 /nfs/dbraw/zinc/97/80/45/347978045.db2.gz WMSYKJURZITNIY-ZETCQYMHSA-N -1 2 275.178 0.052 50 0 CCAALM CC(C)Cc1cc(C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000066442582 279240331 /nfs/dbraw/zinc/24/03/31/279240331.db2.gz WEIANLGKIOWDFR-UHFFFAOYSA-N -1 2 263.253 0.920 50 0 biogenic CCAALM O=C([O-])[C@H](CO)n1c(=O)c2sccc2[nH]c1=S ZINC000067341253 304171255 /nfs/dbraw/zinc/17/12/55/304171255.db2.gz BFAHNKSBTTVFME-YFKPBYRVSA-N -1 2 272.307 0.739 50 0 CCAALM Cn1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)n1 ZINC000009220082 170367349 /nfs/dbraw/zinc/36/73/49/170367349.db2.gz MTQDZPSFNWORRE-UHFFFAOYSA-N -1 2 281.293 0.919 50 0 CCAALM [NH3+][C@@](C(=O)[O-])(c1ccc([P@@](=O)([O-])O)cc1)C1CC1 ZINC000001894000 347963462 /nfs/dbraw/zinc/96/34/62/347963462.db2.gz IGODGTDUQSMDQU-LLVKDONJSA-N -1 2 271.209 0.138 50 0 in-vitro CCAALM [NH3+][C@@](C(=O)[O-])(c1ccc([P@](=O)([O-])O)cc1)C1CC1 ZINC000001894000 347963466 /nfs/dbraw/zinc/96/34/66/347963466.db2.gz IGODGTDUQSMDQU-LLVKDONJSA-N -1 2 271.209 0.138 50 0 in-vitro CCAALM O=C([O-])c1nn(-c2ccc(F)cc2)c(O)cc1=O ZINC000019946636 304284542 /nfs/dbraw/zinc/28/45/42/304284542.db2.gz DUQRMDICQHLSSL-UHFFFAOYSA-N -1 2 250.185 0.775 50 0 CCAALM CC(C)(C)OC(=O)N1CC(C(C(=O)[O-])C(=O)O)C1 ZINC000044563523 175206278 /nfs/dbraw/zinc/20/62/78/175206278.db2.gz WORKXXJEHCMZEG-UHFFFAOYSA-N -1 2 259.258 0.639 50 0 CCAALM CCOCC[C@@]1(Br)C(=O)[N-]C(=O)NC1=O ZINC000044124345 175143914 /nfs/dbraw/zinc/14/39/14/175143914.db2.gz IGRXBOAVFBJTER-UHFFFAOYSA-N -1 2 279.090 0.753 50 0 CCAALM CCOCC[C@]1(Br)C(=O)[N-]C(=O)NC1=O ZINC000044124345 175143915 /nfs/dbraw/zinc/14/39/15/175143915.db2.gz IGRXBOAVFBJTER-UHFFFAOYSA-N -1 2 279.090 0.753 50 0 CCAALM O=C([O-])[C@@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000037656106 348197956 /nfs/dbraw/zinc/19/79/56/348197956.db2.gz LZFXZFCBIQMKCA-ZCFIWIBFSA-N -1 2 290.263 0.180 50 0 CCAALM CCCS(=O)(=O)Nc1ncc(C(=O)[O-])s1 ZINC000720013743 545872490 /nfs/dbraw/zinc/87/24/90/545872490.db2.gz GGMNRFLPBRHELK-UHFFFAOYSA-N -1 2 250.301 0.993 50 0 CCAALM O=C([O-])[C@@H](CO)n1c(=O)c2sccc2[nH]c1=S ZINC000067341258 304094083 /nfs/dbraw/zinc/09/40/83/304094083.db2.gz BFAHNKSBTTVFME-RXMQYKEDSA-N -1 2 272.307 0.739 50 0 CCAALM Cn1ccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)n1 ZINC000028779210 348108714 /nfs/dbraw/zinc/10/87/14/348108714.db2.gz UHFKOPDOGPVXML-UHFFFAOYSA-N -1 2 281.293 0.919 50 0 CCAALM CCCC[C@@H](NC(=O)C1=NN(C)C(=O)C1)C(=O)[O-] ZINC000585134649 359250270 /nfs/dbraw/zinc/25/02/70/359250270.db2.gz DOHPXYGBDCLCPT-SSDOTTSWSA-N -1 2 255.274 0.499 50 0 CCAALM Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-] ZINC000102580787 389075184 /nfs/dbraw/zinc/07/51/84/389075184.db2.gz ARQAQKSMMROSJC-SECBINFHSA-N -1 2 254.267 0.666 50 0 CCAALM CC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)NC(=O)NC1=O ZINC000020503350 280824377 /nfs/dbraw/zinc/82/43/77/280824377.db2.gz QQIWXIGLBBTLBE-UHFFFAOYSA-N -1 2 289.247 0.437 50 0 CCAALM O=C([O-])CN(c1ccccc1)[C@@H]1SC(=O)NC1=O ZINC000002360585 347966407 /nfs/dbraw/zinc/96/64/07/347966407.db2.gz UKTWOSAHVBWMEA-SNVBAGLBSA-N -1 2 266.278 0.887 50 0 CCAALM CC(C)CNC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009576211 170381823 /nfs/dbraw/zinc/38/18/23/170381823.db2.gz KTUMTVBKYACUKP-UHFFFAOYSA-N -1 2 287.252 0.641 50 0 CCAALM CC(C)CNC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009576211 170381824 /nfs/dbraw/zinc/38/18/24/170381824.db2.gz KTUMTVBKYACUKP-UHFFFAOYSA-N -1 2 287.252 0.641 50 0 CCAALM CC(C)C[C@H](CNC(=O)C1=NNC(=O)C1)CC(=O)[O-] ZINC000585134750 359251802 /nfs/dbraw/zinc/25/18/02/359251802.db2.gz IRJLHVSJVVIVEW-QMMMGPOBSA-N -1 2 269.301 0.116 50 0 CCAALM O=C([O-])C[C@H]1C[N@H+](Cc2ncc[nH]2)C[C@H]1c1cn[nH]n1 ZINC000299775533 632871267 /nfs/dbraw/zinc/87/12/67/632871267.db2.gz KFUPQRBWCWGLDL-DTWKUNHWSA-N -1 2 276.300 0.218 50 0 CCAALM Cc1nnc(Nc2ccc(CC(=O)[O-])cc2)[nH]c1=O ZINC000036077552 388838721 /nfs/dbraw/zinc/83/87/21/388838721.db2.gz HHIFRIITTQYJFW-UHFFFAOYSA-N -1 2 260.253 0.844 50 0 CCAALM O=C(O)C[C@H](NC(=S)NC1CCCCC1)C(=O)[O-] ZINC000005017989 170056187 /nfs/dbraw/zinc/05/61/87/170056187.db2.gz NDPFETQDYGYWOP-QMMMGPOBSA-N -1 2 274.342 0.711 50 0 CCAALM CC[C@@H](C)NC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009052892 170362598 /nfs/dbraw/zinc/36/25/98/170362598.db2.gz YHYOPFOYWPHYOP-SECBINFHSA-N -1 2 287.252 0.783 50 0 CCAALM CC[C@@H](C)NC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009052892 170362599 /nfs/dbraw/zinc/36/25/99/170362599.db2.gz YHYOPFOYWPHYOP-SECBINFHSA-N -1 2 287.252 0.783 50 0 CCAALM CCCn1cc[nH+]c1CNC(=O)c1cnc(C)[nH]c1=O ZINC000218940347 262348139 /nfs/dbraw/zinc/34/81/39/262348139.db2.gz YQPHOXYZYDLHSH-UHFFFAOYSA-N -1 2 275.312 0.615 50 0 CCAALM O=C([O-])[C@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000037656105 348197545 /nfs/dbraw/zinc/19/75/45/348197545.db2.gz LZFXZFCBIQMKCA-LURJTMIESA-N -1 2 290.263 0.180 50 0 CCAALM O=C(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)c1cn[nH]n1 ZINC000534590831 328318136 /nfs/dbraw/zinc/31/81/36/328318136.db2.gz CIADVHGPESJPNF-GFCCVEGCSA-N -1 2 286.339 0.594 50 0 CCAALM O=C(N[C@@H]1CCC[N@H+](Cc2cccnc2)C1)c1cnn[nH]1 ZINC000534590831 328318137 /nfs/dbraw/zinc/31/81/37/328318137.db2.gz CIADVHGPESJPNF-GFCCVEGCSA-N -1 2 286.339 0.594 50 0 CCAALM O=C(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)c1cnn[nH]1 ZINC000534590831 328318138 /nfs/dbraw/zinc/31/81/38/328318138.db2.gz CIADVHGPESJPNF-GFCCVEGCSA-N -1 2 286.339 0.594 50 0 CCAALM O=P([O-])(O)[C@@H](C[NH+]1CCCCC1)C[P@](=O)([O-])O ZINC000004535793 347996730 /nfs/dbraw/zinc/99/67/30/347996730.db2.gz BDFDPJWKVVJPPF-QMMMGPOBSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)[C@@H](C[NH+]1CCCCC1)C[P@@](=O)([O-])O ZINC000004535793 347996734 /nfs/dbraw/zinc/99/67/34/347996734.db2.gz BDFDPJWKVVJPPF-QMMMGPOBSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)C[C@H](C[NH+]1CCCCC1)[P@@](=O)([O-])O ZINC000004535793 347996736 /nfs/dbraw/zinc/99/67/36/347996736.db2.gz BDFDPJWKVVJPPF-QMMMGPOBSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)C[C@H](C[NH+]1CCCCC1)[P@](=O)([O-])O ZINC000004535793 347996738 /nfs/dbraw/zinc/99/67/38/347996738.db2.gz BDFDPJWKVVJPPF-QMMMGPOBSA-N -1 2 287.189 0.196 50 0 CCAALM CC(C)(C)NC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009576598 170381766 /nfs/dbraw/zinc/38/17/66/170381766.db2.gz QEHIDVATTFDAHG-UHFFFAOYSA-N -1 2 287.252 0.783 50 0 CCAALM CC(C)(C)NC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009576598 170381767 /nfs/dbraw/zinc/38/17/67/170381767.db2.gz QEHIDVATTFDAHG-UHFFFAOYSA-N -1 2 287.252 0.783 50 0 CCAALM Cc1c[nH]c([C@@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)[nH+]1 ZINC000218942013 262348305 /nfs/dbraw/zinc/34/83/05/262348305.db2.gz LPGPFJKHGBSNSJ-SECBINFHSA-N -1 2 289.339 0.838 50 0 CCAALM C[C@H]1CCCC[N@@H+]1C1CN(C(=O)Cc2n[nH]c(=O)[nH]2)C1 ZINC000426498793 812840511 /nfs/dbraw/zinc/84/05/11/812840511.db2.gz YCWLPBBZGLYYND-VIFPVBQESA-N -1 2 279.344 0.138 50 0 CCAALM COCCN(CC(=O)[O-])c1ccc(C(=O)[O-])c[nH+]1 ZINC000824406283 821630238 /nfs/dbraw/zinc/63/02/38/821630238.db2.gz POEMCPORUAHESS-UHFFFAOYSA-N -1 2 254.242 0.317 50 0 CCAALM O=P([O-])(O)[C@H](C[NH+]1CCCCC1)C[P@](=O)([O-])O ZINC000004535794 347996788 /nfs/dbraw/zinc/99/67/88/347996788.db2.gz BDFDPJWKVVJPPF-MRVPVSSYSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)[C@H](C[NH+]1CCCCC1)C[P@@](=O)([O-])O ZINC000004535794 347996792 /nfs/dbraw/zinc/99/67/92/347996792.db2.gz BDFDPJWKVVJPPF-MRVPVSSYSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)C[C@@H](C[NH+]1CCCCC1)[P@@](=O)([O-])O ZINC000004535794 347996794 /nfs/dbraw/zinc/99/67/94/347996794.db2.gz BDFDPJWKVVJPPF-MRVPVSSYSA-N -1 2 287.189 0.196 50 0 CCAALM O=P([O-])(O)C[C@@H](C[NH+]1CCCCC1)[P@](=O)([O-])O ZINC000004535794 347996795 /nfs/dbraw/zinc/99/67/95/347996795.db2.gz BDFDPJWKVVJPPF-MRVPVSSYSA-N -1 2 287.189 0.196 50 0 CCAALM Cc1c[nH]c([C@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)[nH+]1 ZINC000218942074 262347965 /nfs/dbraw/zinc/34/79/65/262347965.db2.gz LPGPFJKHGBSNSJ-VIFPVBQESA-N -1 2 289.339 0.838 50 0 CCAALM CC(=O)N[C@H](c1cccs1)C(C(=O)[O-])C(=O)O ZINC000952984385 841618724 /nfs/dbraw/zinc/61/87/24/841618724.db2.gz IARPZXJPMKTLBI-MRVPVSSYSA-N -1 2 257.267 0.711 50 0 CCAALM CCCCSc1nnc2c(=O)[nH]c(=O)nc-2[n-]1 ZINC000006812352 170245644 /nfs/dbraw/zinc/24/56/44/170245644.db2.gz CYNFPAXZDYIIRS-UHFFFAOYSA-N -1 2 253.287 0.294 50 0 CCAALM CSc1nn2c(nc(C)c(CCC(=O)[O-])c2=O)[nH]1 ZINC000020153774 171037933 /nfs/dbraw/zinc/03/79/33/171037933.db2.gz SRXXIVHGCAQCEX-UHFFFAOYSA-N -1 2 268.298 0.465 50 0 CCAALM O=C(COc1ccccc1[P@](=O)([O-])O)N1CCCC1 ZINC000009304525 170371149 /nfs/dbraw/zinc/37/11/49/170371149.db2.gz SFLNTZPUHGDQBT-UHFFFAOYSA-N -1 2 285.236 0.491 50 0 CCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N1CCCC1 ZINC000009304525 170371151 /nfs/dbraw/zinc/37/11/51/170371151.db2.gz SFLNTZPUHGDQBT-UHFFFAOYSA-N -1 2 285.236 0.491 50 0 CCAALM Cc1nnc(-n2nc(C(=O)[O-])c3c2CCCC3)[nH]c1=O ZINC000011729684 388774222 /nfs/dbraw/zinc/77/42/22/388774222.db2.gz OZFBMHCODABXQW-UHFFFAOYSA-N -1 2 275.268 0.236 50 0 CCAALM O=C([O-])CN(CC(=O)[O-])c1ccc2cccc(O)c2[nH+]1 ZINC000001233325 347953275 /nfs/dbraw/zinc/95/32/75/347953275.db2.gz YPMBBQGUFPTHLZ-UHFFFAOYSA-N -1 2 276.248 0.916 50 0 CCAALM [NH3+][C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-] ZINC000001530464 347956597 /nfs/dbraw/zinc/95/65/97/347956597.db2.gz DCWXELXMIBXGTH-QMMMGPOBSA-N -1 2 261.170 0.113 50 0 endogenous,in-man CCAALM [NH3+][C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-] ZINC000001530464 347956598 /nfs/dbraw/zinc/95/65/98/347956598.db2.gz DCWXELXMIBXGTH-QMMMGPOBSA-N -1 2 261.170 0.113 50 0 endogenous,in-man CCAALM CCCc1c(O)nc(SCCC(=O)[O-])[nH]c1=O ZINC000020101466 388794169 /nfs/dbraw/zinc/79/41/69/388794169.db2.gz RVEPOSJGHSIXBW-UHFFFAOYSA-N -1 2 258.299 0.995 50 0 CCAALM O=C(O)C[C@@H](NC(=S)NC1CCCCC1)C(=O)[O-] ZINC000005017990 170056211 /nfs/dbraw/zinc/05/62/11/170056211.db2.gz NDPFETQDYGYWOP-MRVPVSSYSA-N -1 2 274.342 0.711 50 0 CCAALM Cn1c(O)c(C2(C(=O)[O-])CCCCC2)c(=O)n(C)c1=O ZINC000002868001 289791071 /nfs/dbraw/zinc/79/10/71/289791071.db2.gz XKPJMLFPUJQKPA-UHFFFAOYSA-N -1 2 282.296 0.688 50 0 CCAALM COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)[O-])c2=O ZINC000016942348 348050818 /nfs/dbraw/zinc/05/08/18/348050818.db2.gz UTAJHEBPNMUQPV-UHFFFAOYSA-N -1 2 294.288 0.556 50 0 CCAALM CC(=O)N1CCC[C@@H](Nc2cc(=O)[nH]c(N)n2)C1 ZINC000584904026 411834123 /nfs/dbraw/zinc/83/41/23/411834123.db2.gz ARPMJTDINQSTMD-MRVPVSSYSA-N -1 2 251.290 0.187 50 0 CCAALM [NH3+][C@](C(=O)[O-])(c1ccc([P@@](=O)([O-])O)cc1)C1CC1 ZINC000002581414 347969714 /nfs/dbraw/zinc/96/97/14/347969714.db2.gz IGODGTDUQSMDQU-NSHDSACASA-N -1 2 271.209 0.138 50 0 in-vitro CCAALM [NH3+][C@](C(=O)[O-])(c1ccc([P@](=O)([O-])O)cc1)C1CC1 ZINC000002581414 347969716 /nfs/dbraw/zinc/96/97/16/347969716.db2.gz IGODGTDUQSMDQU-NSHDSACASA-N -1 2 271.209 0.138 50 0 in-vitro CCAALM Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-] ZINC000071404347 281701749 /nfs/dbraw/zinc/70/17/49/281701749.db2.gz ARQAQKSMMROSJC-VIFPVBQESA-N -1 2 254.267 0.666 50 0 CCAALM O=C([O-])CN(c1ccccc1)[C@H]1SC(=O)NC1=O ZINC000002360587 347965730 /nfs/dbraw/zinc/96/57/30/347965730.db2.gz UKTWOSAHVBWMEA-JTQLQIEISA-N -1 2 266.278 0.887 50 0 CCAALM CC(=O)N[C@@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000222039420 351981212 /nfs/dbraw/zinc/98/12/12/351981212.db2.gz BTGGKKUTPPMOFZ-CMPLNLGQSA-N -1 2 294.355 0.911 50 0 CCAALM CC(=O)N[C@@H](c1cccs1)C(C(=O)[O-])C(=O)O ZINC000952984397 841618854 /nfs/dbraw/zinc/61/88/54/841618854.db2.gz IARPZXJPMKTLBI-QMMMGPOBSA-N -1 2 257.267 0.711 50 0 CCAALM CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O ZINC000013552119 560219927 /nfs/dbraw/zinc/21/99/27/560219927.db2.gz FIMVTNBZKNVWDN-MRVPVSSYSA-N -1 2 270.218 0.580 50 0 in-vitro CCAALM CCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O ZINC000013552119 560219928 /nfs/dbraw/zinc/21/99/28/560219928.db2.gz FIMVTNBZKNVWDN-MRVPVSSYSA-N -1 2 270.218 0.580 50 0 in-vitro CCAALM COc1ccc(-n2nc(C(=O)[O-])c(=O)cc2O)cc1 ZINC000019946676 348074988 /nfs/dbraw/zinc/07/49/88/348074988.db2.gz RGGXCWNKAQOUMX-UHFFFAOYSA-N -1 2 262.221 0.645 50 0 CCAALM CC[C@H](C)NC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009052898 170362370 /nfs/dbraw/zinc/36/23/70/170362370.db2.gz YHYOPFOYWPHYOP-VIFPVBQESA-N -1 2 287.252 0.783 50 0 CCAALM CC[C@H](C)NC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009052898 170362372 /nfs/dbraw/zinc/36/23/72/170362372.db2.gz YHYOPFOYWPHYOP-VIFPVBQESA-N -1 2 287.252 0.783 50 0 CCAALM Cn1cc(NS(=O)(=O)c2ccsc2C(=O)[O-])cn1 ZINC000035239298 172077411 /nfs/dbraw/zinc/07/74/11/172077411.db2.gz AIBPPZUTSBIQSU-UHFFFAOYSA-N -1 2 287.322 0.981 50 0 CCAALM c1ccc(-c2nc(=NCc3nn[nH]n3)s[n-]2)cc1 ZINC000584908688 545102430 /nfs/dbraw/zinc/10/24/30/545102430.db2.gz ASMABDYBBGHXTH-UHFFFAOYSA-N -1 2 259.298 0.752 50 0 CCAALM CC(C)C[C@H](NC(=O)C1=NN(C)C(=O)C1)C(=O)[O-] ZINC000585135014 359251615 /nfs/dbraw/zinc/25/16/15/359251615.db2.gz UDYHLAFEJSWRHR-QMMMGPOBSA-N -1 2 255.274 0.355 50 0 CCAALM N=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000004313609 388759289 /nfs/dbraw/zinc/75/92/89/388759289.db2.gz AYURJIQVAFAOOJ-QMMMGPOBSA-N -1 2 293.304 0.880 50 0 CCAALM N=C1NC(=O)C(CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000004313609 388759293 /nfs/dbraw/zinc/75/92/93/388759293.db2.gz AYURJIQVAFAOOJ-QMMMGPOBSA-N -1 2 293.304 0.880 50 0 CCAALM CC(=O)N1CCC[C@H](Nc2cc(=O)[nH]c(N)n2)C1 ZINC000584904027 411834246 /nfs/dbraw/zinc/83/42/46/411834246.db2.gz ARPMJTDINQSTMD-QMMMGPOBSA-N -1 2 251.290 0.187 50 0 CCAALM CC[NH+](CC)C[C@H](C[P@@](=O)([O-])O)P(=O)([O-])O ZINC000003117576 347978401 /nfs/dbraw/zinc/97/84/01/347978401.db2.gz WMSYKJURZITNIY-SSDOTTSWSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@H](C[P@](=O)([O-])O)P(=O)([O-])O ZINC000003117576 347978403 /nfs/dbraw/zinc/97/84/03/347978403.db2.gz WMSYKJURZITNIY-SSDOTTSWSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@H](CP(=O)([O-])O)[P@@](=O)([O-])O ZINC000003117576 347978406 /nfs/dbraw/zinc/97/84/06/347978406.db2.gz WMSYKJURZITNIY-SSDOTTSWSA-N -1 2 275.178 0.052 50 0 CCAALM CC[NH+](CC)C[C@H](CP(=O)([O-])O)[P@](=O)([O-])O ZINC000003117576 347978408 /nfs/dbraw/zinc/97/84/08/347978408.db2.gz WMSYKJURZITNIY-SSDOTTSWSA-N -1 2 275.178 0.052 50 0 CCAALM COc1ccccc1-n1nc(C(=O)[O-])c(=O)cc1O ZINC000019946669 348075125 /nfs/dbraw/zinc/07/51/25/348075125.db2.gz ZGCYGHHFLFFPEE-UHFFFAOYSA-N -1 2 262.221 0.645 50 0 CCAALM Cc1nc2nc(CC(=O)[O-])[nH]n2c(=O)c1Br ZINC000006796090 170245042 /nfs/dbraw/zinc/24/50/42/170245042.db2.gz ILTPHTYCLWEVCL-UHFFFAOYSA-N -1 2 287.073 0.116 50 0 CCAALM