smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@H](C#N)C(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000832988854 601235776 /nfs/dbraw/zinc/23/57/76/601235776.db2.gz KTBCNCFGYOTLFI-GMTAPVOTSA-N -1 2 292.360 2.519 20 30 CFEDLM CC(C)c1csc([C@@H](C#N)C(=O)[C@@H](C)CC(=O)[O-])n1 ZINC000827240773 602195375 /nfs/dbraw/zinc/19/53/75/602195375.db2.gz NRGBWLYCLJEMMZ-IUCAKERBSA-N -1 2 280.349 2.554 20 30 CFEDLM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1O ZINC000156597974 622948597 /nfs/dbraw/zinc/94/85/97/622948597.db2.gz CWPCFVZPCFAWSO-FNORWQNLSA-N -1 2 285.255 2.902 20 30 CFEDLM N#Cc1ccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2O)s1 ZINC000757472809 626552630 /nfs/dbraw/zinc/55/26/30/626552630.db2.gz KQYIGBUGGVXPSN-XQRVVYSFSA-N -1 2 299.307 2.920 20 30 CFEDLM CC(=NNc1cccc(C(=O)[O-])c1)c1sccc1O ZINC000769762139 627472570 /nfs/dbraw/zinc/47/25/70/627472570.db2.gz FKYMRZFMJYQZRP-UHFFFAOYSA-N -1 2 276.317 2.988 20 30 CFEDLM CC[N@H+](Cc1cccnc1)Cc1cc(C#N)ccc1O ZINC001232679559 777640785 /nfs/dbraw/zinc/64/07/85/777640785.db2.gz NRIAFVNLSRQMMZ-UHFFFAOYSA-N -1 2 267.332 2.681 20 30 CFEDLM C[C@@H]1COCC[N@@H+]1CC/N=C\c1c(O)ccc2ccccc21 ZINC000729149527 574179916 /nfs/dbraw/zinc/17/99/16/574179916.db2.gz LHMGNVXVTHZMRO-VCRXTVNUSA-N -1 2 298.386 2.685 20 30 CFEDLM N#Cc1cccc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2O)c1 ZINC000806560688 630812159 /nfs/dbraw/zinc/81/21/59/630812159.db2.gz NWTLJEWSRNUOTR-DAXSKMNVSA-N -1 2 293.278 2.858 20 30 CFEDLM N#Cc1cccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2O)c1 ZINC000806560689 630812420 /nfs/dbraw/zinc/81/24/20/630812420.db2.gz NWTLJEWSRNUOTR-QPJJXVBHSA-N -1 2 293.278 2.858 20 30 CFEDLM C[N@H+](Cc1ccc(Cl)nc1)Cc1cc(C#N)ccc1O ZINC001232678967 777640644 /nfs/dbraw/zinc/64/06/44/777640644.db2.gz WJKSISDVTJTOIT-UHFFFAOYSA-N -1 2 287.750 2.944 20 30 CFEDLM C=C[C@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234332828 778209685 /nfs/dbraw/zinc/20/96/85/778209685.db2.gz SOESLWVMJLUKRI-SECBINFHSA-N -1 2 258.210 2.502 20 30 CFEDLM C=C[C@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234332828 778209691 /nfs/dbraw/zinc/20/96/91/778209691.db2.gz SOESLWVMJLUKRI-SECBINFHSA-N -1 2 258.210 2.502 20 30 CFEDLM Cc1csc([C@H](C#N)C(=O)[C@H]2CCC[C@H](C(=O)[O-])C2)n1 ZINC000832988853 601235753 /nfs/dbraw/zinc/23/57/53/601235753.db2.gz KTBCNCFGYOTLFI-GARJFASQSA-N -1 2 292.360 2.519 20 30 CFEDLM C=CC[C@H](C=C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234334242 778210902 /nfs/dbraw/zinc/21/09/02/778210902.db2.gz FKWWIVRCAKJCPY-JTQLQIEISA-N -1 2 270.221 2.668 20 30 CFEDLM C=CC[C@H](C=C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234334242 778210905 /nfs/dbraw/zinc/21/09/05/778210905.db2.gz FKWWIVRCAKJCPY-JTQLQIEISA-N -1 2 270.221 2.668 20 30 CFEDLM CCCCC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000829312626 601365436 /nfs/dbraw/zinc/36/54/36/601365436.db2.gz XIKVRJRADXWGRL-DGGAMASNSA-N -1 2 294.307 2.753 20 30 CFEDLM C[C@]1(F)CC[N@H+](Cc2ccc(C#N)cc2O)C[C@@H]1F ZINC001233383224 777925131 /nfs/dbraw/zinc/92/51/31/777925131.db2.gz AYJNKCCDNQMWMR-KBPBESRZSA-N -1 2 266.291 2.536 20 30 CFEDLM COCC[N@H+](CCC#N)Cc1cc(Cl)c(C)cc1O ZINC000824714463 623550456 /nfs/dbraw/zinc/55/04/56/623550456.db2.gz PYLJKQNSBUGRSK-UHFFFAOYSA-N -1 2 282.771 2.716 20 30 CFEDLM CC(=NNc1ccc(C(=O)[O-])cc1)c1sccc1O ZINC000769766455 627473184 /nfs/dbraw/zinc/47/31/84/627473184.db2.gz MORYIBHHKLSXNM-UHFFFAOYSA-N -1 2 276.317 2.988 20 30 CFEDLM C=CC[N@@H+](CCOC)Cc1cc(Cl)cc(F)c1O ZINC000792193196 629407659 /nfs/dbraw/zinc/40/76/59/629407659.db2.gz RSXNATIVDBDYRQ-UHFFFAOYSA-N -1 2 273.735 2.819 20 30 CFEDLM C[C@@](NC(=O)C(F)C(F)(F)F)(C1CC1)C(F)(F)F ZINC000839296040 626533082 /nfs/dbraw/zinc/53/30/82/626533082.db2.gz YXPSYJMYBZKZDG-IYSWYEEDSA-N -1 2 281.171 2.734 20 30 CFEDLM Cc1ncc(CO)c(/C=[NH+]/C[C@@H](C)c2ccccc2)c1O ZINC000005110838 346210524 /nfs/dbraw/zinc/21/05/24/346210524.db2.gz VNBHNMYUEKCDLD-SGEFVQMOSA-N -1 2 284.359 2.811 20 30 CFEDLM Oc1ccc(/C=[NH+]\CC2Cc3ccccc3C2)c(O)c1O ZINC000735228643 574315994 /nfs/dbraw/zinc/31/59/94/574315994.db2.gz DKDJGQBJJVQVKU-ZDLGFXPLSA-N -1 2 283.327 2.637 20 30 CFEDLM CCCCC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000829312628 601365214 /nfs/dbraw/zinc/36/52/14/601365214.db2.gz XIKVRJRADXWGRL-KMHUVPDISA-N -1 2 294.307 2.753 20 30 CFEDLM Cc1nc(C(C)C)ncc1C(=O)C(C#N)c1ccccn1 ZINC000892484005 618363911 /nfs/dbraw/zinc/36/39/11/618363911.db2.gz XHUIJDXFFUOSNY-LBPRGKRZSA-N -1 2 280.331 2.794 20 30 CFEDLM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1O ZINC000255324786 770588936 /nfs/dbraw/zinc/58/89/36/770588936.db2.gz CWPCFVZPCFAWSO-ALCCZGGFSA-N -1 2 285.255 2.902 20 30 CFEDLM C=CC[C@@H](C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335077 778210769 /nfs/dbraw/zinc/21/07/69/778210769.db2.gz FPLCARHPOPBRJH-SECBINFHSA-N -1 2 258.210 2.502 20 30 CFEDLM C=CC[C@@H](C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335077 778210774 /nfs/dbraw/zinc/21/07/74/778210774.db2.gz FPLCARHPOPBRJH-SECBINFHSA-N -1 2 258.210 2.502 20 30 CFEDLM Cc1ncc(CO)c(/C=[NH+]/CCC2=CCCCC2)c1O ZINC000005110959 346210748 /nfs/dbraw/zinc/21/07/48/346210748.db2.gz JRBHRHYDYCTMSU-LICLKQGHSA-N -1 2 274.364 2.897 20 30 CFEDLM N#Cc1cccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000757473818 626553156 /nfs/dbraw/zinc/55/31/56/626553156.db2.gz PYTKRDLQNKOQBT-GQCTYLIASA-N -1 2 293.278 2.858 20 30 CFEDLM C=C[C@@H](CCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331849 778208934 /nfs/dbraw/zinc/20/89/34/778208934.db2.gz KHVFEZGDEAYRJZ-JTQLQIEISA-N -1 2 272.237 2.892 20 30 CFEDLM C=C[C@@H](CCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331849 778208938 /nfs/dbraw/zinc/20/89/38/778208938.db2.gz KHVFEZGDEAYRJZ-JTQLQIEISA-N -1 2 272.237 2.892 20 30 CFEDLM O=C(C=Cc1ccc([N+](=O)[O-])c(O)c1)c1sccc1[O-] ZINC000588577156 775107300 /nfs/dbraw/zinc/10/73/00/775107300.db2.gz YUPUHOXASJJQOQ-RQOWECAXSA-N -1 2 291.284 2.964 20 30 CFEDLM N#CC1CCC(Oc2ccc(O[P@](=O)([O-])O)cc2)CC1 ZINC001234334504 778210108 /nfs/dbraw/zinc/21/01/08/778210108.db2.gz COOXFNGSWCYCRR-UHFFFAOYSA-N -1 2 297.247 2.619 20 30 CFEDLM N#CC1CCC(Oc2ccc(O[P@@](=O)([O-])O)cc2)CC1 ZINC001234334504 778210110 /nfs/dbraw/zinc/21/01/10/778210110.db2.gz COOXFNGSWCYCRR-UHFFFAOYSA-N -1 2 297.247 2.619 20 30 CFEDLM Cc1ccccc1CC/[NH+]=C/c1c(O)c(C)ncc1CO ZINC000005110940 346210813 /nfs/dbraw/zinc/21/08/13/346210813.db2.gz BBCMUQSLJFWYHM-VCHYOVAHSA-N -1 2 284.359 2.558 20 30 CFEDLM CC(=O)c1cc(F)cc(C[N@H+](CCC#N)CC2CC2)c1O ZINC000175708493 380117383 /nfs/dbraw/zinc/11/73/83/380117383.db2.gz GTYBXHHNIJYIKP-UHFFFAOYSA-N -1 2 290.338 2.860 20 30 CFEDLM Oc1ccc(/C=[NH+]/CC2Cc3ccccc3C2)c(O)c1O ZINC000735228642 574315930 /nfs/dbraw/zinc/31/59/30/574315930.db2.gz DKDJGQBJJVQVKU-VCHYOVAHSA-N -1 2 283.327 2.637 20 30 CFEDLM C[C@](NC(=O)C(F)C(F)(F)F)(C1CC1)C(F)(F)F ZINC000839296035 626533040 /nfs/dbraw/zinc/53/30/40/626533040.db2.gz YXPSYJMYBZKZDG-FSPLSTOPSA-N -1 2 281.171 2.734 20 30 CFEDLM C[C@](NC(=O)C(F)C(F)(F)F)(C1CC1)C(F)(F)F ZINC000839296043 626533112 /nfs/dbraw/zinc/53/31/12/626533112.db2.gz YXPSYJMYBZKZDG-VDTYLAMSSA-N -1 2 281.171 2.734 20 30 CFEDLM C=CC[C@@H](C=C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234334243 778210994 /nfs/dbraw/zinc/21/09/94/778210994.db2.gz FKWWIVRCAKJCPY-SNVBAGLBSA-N -1 2 270.221 2.668 20 30 CFEDLM C=CC[C@@H](C=C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234334243 778210996 /nfs/dbraw/zinc/21/09/96/778210996.db2.gz FKWWIVRCAKJCPY-SNVBAGLBSA-N -1 2 270.221 2.668 20 30 CFEDLM CS[C@@H]1CCC[C@H](/[NH+]=C\c2ccc(O)c(O)c2O)C1 ZINC000735229062 574316089 /nfs/dbraw/zinc/31/60/89/574316089.db2.gz PZKUQSLEPVKHLF-BHPMVAPWSA-N -1 2 281.377 2.897 20 30 CFEDLM Cc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1NC(=O)[O-] ZINC000830175603 604219102 /nfs/dbraw/zinc/21/91/02/604219102.db2.gz BQMSEUPKHUREQC-LBPRGKRZSA-N -1 2 295.298 2.970 20 30 CFEDLM C#CCC1(O)CC[NH+](Cc2c(O)ccc(Cl)c2F)CC1 ZINC000895669947 619582488 /nfs/dbraw/zinc/58/24/88/619582488.db2.gz MJEVBPYRNGXUCN-UHFFFAOYSA-N -1 2 297.757 2.535 20 30 CFEDLM Cc1ncc(CO)c(/C=[NH+]/CCCc2ccccc2)c1O ZINC000005110652 346210264 /nfs/dbraw/zinc/21/02/64/346210264.db2.gz LYTCGAJQFGCCIR-WOJGMQOQSA-N -1 2 284.359 2.640 20 30 CFEDLM CC(C)c1csc([C@H](C#N)C(=O)[C@@H](C)CC(=O)[O-])n1 ZINC000827240772 602195505 /nfs/dbraw/zinc/19/55/05/602195505.db2.gz NRGBWLYCLJEMMZ-DTWKUNHWSA-N -1 2 280.349 2.554 20 30 CFEDLM O=C([O-])c1cc(/C=C/C(=O)c2cc(Cl)ccc2O)c[nH]1 ZINC000833298100 601826045 /nfs/dbraw/zinc/82/60/45/601826045.db2.gz NJBMIGGLQHAJDX-HNQUOIGGSA-N -1 2 291.690 2.968 20 30 CFEDLM N#Cc1csc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2O)c1 ZINC000806561511 617740048 /nfs/dbraw/zinc/74/00/48/617740048.db2.gz VOEHQZPCZZKYDS-RQOWECAXSA-N -1 2 299.307 2.920 20 30 CFEDLM C#CCC1(O)CC[NH+](Cc2cc(Cl)cc(F)c2O)CC1 ZINC000895669571 619582368 /nfs/dbraw/zinc/58/23/68/619582368.db2.gz FQPKNLBCJDRSSY-UHFFFAOYSA-N -1 2 297.757 2.535 20 30 CFEDLM O/N=C/c1cccc(OC2C[NH+](Cc3ccccc3)C2)c1 ZINC001226109585 775701458 /nfs/dbraw/zinc/70/14/58/775701458.db2.gz HYPPWLKMCLCZRK-VCHYOVAHSA-N -1 2 282.343 2.758 20 30 CFEDLM C[C@@]1(F)CC[N@H+](Cc2ccc(C#N)cc2O)C[C@H]1F ZINC001233383227 777924960 /nfs/dbraw/zinc/92/49/60/777924960.db2.gz AYJNKCCDNQMWMR-ZIAGYGMSSA-N -1 2 266.291 2.536 20 30 CFEDLM C[C@@H]1COCC[N@@H+]1CC/N=C/c1c(O)ccc2ccccc21 ZINC000729149522 574179564 /nfs/dbraw/zinc/17/95/64/574179564.db2.gz LHMGNVXVTHZMRO-ONDHQXCVSA-N -1 2 298.386 2.685 20 30 CFEDLM C[C@H]1COCC[N@@H+]1CC/N=C/c1c(O)ccc2ccccc21 ZINC000729149516 574179945 /nfs/dbraw/zinc/17/99/45/574179945.db2.gz LHMGNVXVTHZMRO-BXUJETTOSA-N -1 2 298.386 2.685 20 30 CFEDLM C#CCC[N@@H+](CCOC)Cc1cccc(O)c1Cl ZINC000827826521 624103640 /nfs/dbraw/zinc/10/36/40/624103640.db2.gz IBVVBQGJHWZSQT-UHFFFAOYSA-N -1 2 267.756 2.517 20 30 CFEDLM N#Cc1csc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000757473051 626553049 /nfs/dbraw/zinc/55/30/49/626553049.db2.gz MNQYSVSYYKIYBS-RQOWECAXSA-N -1 2 299.307 2.920 20 30 CFEDLM C[C@]1(F)CC[N@H+](Cc2ccc(C#N)cc2O)C[C@H]1F ZINC001233383225 777924129 /nfs/dbraw/zinc/92/41/29/777924129.db2.gz AYJNKCCDNQMWMR-KGLIPLIRSA-N -1 2 266.291 2.536 20 30 CFEDLM CS[C@@H]1CCC[C@@H](/[NH+]=C\c2ccc(O)c(O)c2O)C1 ZINC000735229063 574316101 /nfs/dbraw/zinc/31/61/01/574316101.db2.gz PZKUQSLEPVKHLF-UFCGYKGRSA-N -1 2 281.377 2.897 20 30 CFEDLM C[C@@](NC(=O)C(F)C(F)(F)F)(C1CC1)C(F)(F)F ZINC000839296033 626533109 /nfs/dbraw/zinc/53/31/09/626533109.db2.gz YXPSYJMYBZKZDG-CAHLUQPWSA-N -1 2 281.171 2.734 20 30 CFEDLM CC#CC[C@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331295 778209260 /nfs/dbraw/zinc/20/92/60/778209260.db2.gz DQTCZNCJVJJBPJ-NSHDSACASA-N -1 2 284.248 2.729 20 30 CFEDLM CC#CC[C@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331295 778209268 /nfs/dbraw/zinc/20/92/68/778209268.db2.gz DQTCZNCJVJJBPJ-NSHDSACASA-N -1 2 284.248 2.729 20 30 CFEDLM N#CCC1CC[NH+](Cc2c(F)ccc(O)c2F)CC1 ZINC000335308154 379053871 /nfs/dbraw/zinc/05/38/71/379053871.db2.gz AZPNYTSBBJJYBX-UHFFFAOYSA-N -1 2 266.291 2.796 20 30 CFEDLM CCCCC[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000829312630 601365878 /nfs/dbraw/zinc/36/58/78/601365878.db2.gz XIKVRJRADXWGRL-ZENNRRHLSA-N -1 2 294.307 2.753 20 30 CFEDLM C=C[C@H](CCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331850 778209339 /nfs/dbraw/zinc/20/93/39/778209339.db2.gz KHVFEZGDEAYRJZ-SNVBAGLBSA-N -1 2 272.237 2.892 20 30 CFEDLM C=C[C@H](CCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331850 778209344 /nfs/dbraw/zinc/20/93/44/778209344.db2.gz KHVFEZGDEAYRJZ-SNVBAGLBSA-N -1 2 272.237 2.892 20 30 CFEDLM C#C[C@@H](CCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234333783 778210783 /nfs/dbraw/zinc/21/07/83/778210783.db2.gz ZFLICYDZYLHBNB-NSHDSACASA-N -1 2 284.248 2.729 20 30 CFEDLM C#C[C@@H](CCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234333783 778210790 /nfs/dbraw/zinc/21/07/90/778210790.db2.gz ZFLICYDZYLHBNB-NSHDSACASA-N -1 2 284.248 2.729 20 30 CFEDLM C=CC[N@@H+](CCOC)Cc1cc(O)ccc1Cl ZINC000625368075 354035254 /nfs/dbraw/zinc/03/52/54/354035254.db2.gz ZEKUTXPWTSEYGX-UHFFFAOYSA-N -1 2 255.745 2.680 20 30 CFEDLM N#C[C@H]1[N@H+](Cc2ccccc2O)CCC[C@@]12CCCCO2 ZINC000366151344 394240310 /nfs/dbraw/zinc/24/03/10/394240310.db2.gz JSIUXPGBZZQOBB-SJORKVTESA-N -1 2 286.375 2.819 20 30 CFEDLM N#Cc1csc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000757473047 626553095 /nfs/dbraw/zinc/55/30/95/626553095.db2.gz MNQYSVSYYKIYBS-DUXPYHPUSA-N -1 2 299.307 2.920 20 30 CFEDLM CC(N=Nc1ccccc1C(=O)[O-])C1SC=CC1=O ZINC000769777547 627473307 /nfs/dbraw/zinc/47/33/07/627473307.db2.gz LEALLWRNKJETNF-UHFFFAOYSA-N -1 2 276.317 2.988 20 30 CFEDLM CC(=NNc1ccccc1C(=O)[O-])c1sccc1O ZINC000769777547 627473310 /nfs/dbraw/zinc/47/33/10/627473310.db2.gz LEALLWRNKJETNF-UHFFFAOYSA-N -1 2 276.317 2.988 20 30 CFEDLM N#C[C@H]1[N@H+](Cc2ccccc2O)CCC[C@]12CCCCO2 ZINC000366151342 394240438 /nfs/dbraw/zinc/24/04/38/394240438.db2.gz JSIUXPGBZZQOBB-IAGOWNOFSA-N -1 2 286.375 2.819 20 30 CFEDLM N#Cc1csc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2O)c1 ZINC000806561504 617740227 /nfs/dbraw/zinc/74/02/27/617740227.db2.gz VOEHQZPCZZKYDS-DUXPYHPUSA-N -1 2 299.307 2.920 20 30 CFEDLM N#Cc1cccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000757473820 626553167 /nfs/dbraw/zinc/55/31/67/626553167.db2.gz PYTKRDLQNKOQBT-XQRVVYSFSA-N -1 2 293.278 2.858 20 30 CFEDLM C=C1CC[NH+](Cc2nnc(-c3ccccc3O)o2)CC1 ZINC000878087447 643728010 /nfs/dbraw/zinc/72/80/10/643728010.db2.gz NQCWCHOKFGEQIY-UHFFFAOYSA-N -1 2 271.320 2.594 20 30 CFEDLM Cc1ncc(CO)c(/C=[NH+]/CCSC(C)(C)C)c1O ZINC000263846088 383688732 /nfs/dbraw/zinc/68/87/32/383688732.db2.gz NHPYVQMJVZWXMO-OVCLIPMQSA-N -1 2 282.409 2.539 20 30 CFEDLM N#C[C@@H]1[N@H+](Cc2ccccc2O)CCC[C@@]12CCCCO2 ZINC000366151343 394240252 /nfs/dbraw/zinc/24/02/52/394240252.db2.gz JSIUXPGBZZQOBB-IRXDYDNUSA-N -1 2 286.375 2.819 20 30 CFEDLM C[C@@H](C#N)C[N@H+](C)Cc1cccc(Br)c1[O-] ZINC000768878199 627381262 /nfs/dbraw/zinc/38/12/62/627381262.db2.gz PJVXNCLOIHLSNF-VIFPVBQESA-N -1 2 283.169 2.746 20 30 CFEDLM CCCOc1ccc(/C=[NH+]/CCC(C)(C)O)c(O)c1 ZINC000274729655 263029665 /nfs/dbraw/zinc/02/96/65/263029665.db2.gz DEYMPBYANASPOV-LFIBNONCSA-N -1 2 265.353 2.761 20 30 CFEDLM Cc1csc([C@H](C#N)C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000832988855 601235844 /nfs/dbraw/zinc/23/58/44/601235844.db2.gz KTBCNCFGYOTLFI-HBNTYKKESA-N -1 2 292.360 2.519 20 30 CFEDLM CC(C)c1csc([C@H](C#N)C(=O)[C@H](C)CC(=O)[O-])n1 ZINC000827240774 602195542 /nfs/dbraw/zinc/19/55/42/602195542.db2.gz NRGBWLYCLJEMMZ-RKDXNWHRSA-N -1 2 280.349 2.554 20 30 CFEDLM CC[N@H+](Cc1ccccn1)Cc1cc(C#N)ccc1O ZINC001232679076 777640430 /nfs/dbraw/zinc/64/04/30/777640430.db2.gz ZPWOQBZOEWHMJH-UHFFFAOYSA-N -1 2 267.332 2.681 20 30 CFEDLM CC(C)(C#N)C[NH2+]Cc1cc(O)ccc1Br ZINC000134976423 378071167 /nfs/dbraw/zinc/07/11/67/378071167.db2.gz GETKWQNGBOJKQU-UHFFFAOYSA-N -1 2 283.169 2.794 20 30 CFEDLM Cc1cc(=O)[nH]c(N=NC(C)[C@H](C)CCCCC(=O)[O-])n1 ZINC000814681313 604631368 /nfs/dbraw/zinc/63/13/68/604631368.db2.gz GHNPVBDULDAFOR-SECBINFHSA-N -1 2 294.355 2.560 20 30 CFEDLM N#Cc1ccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2O)s1 ZINC000757472802 626553141 /nfs/dbraw/zinc/55/31/41/626553141.db2.gz KQYIGBUGGVXPSN-GQCTYLIASA-N -1 2 299.307 2.920 20 30 CFEDLM CCC[N@H+](CC#N)Cc1ccc(O)c2nc(C)ccc12 ZINC000338303563 393779953 /nfs/dbraw/zinc/77/99/53/393779953.db2.gz HFXRXXXOVLNZOU-UHFFFAOYSA-N -1 2 269.348 2.984 20 30 CFEDLM O=C(C=Cc1ccc([N+](=O)[O-])c(O)c1)c1sccc1[O-] ZINC000189431901 650380809 /nfs/dbraw/zinc/38/08/09/650380809.db2.gz YUPUHOXASJJQOQ-DUXPYHPUSA-N -1 2 291.284 2.964 20 30 CFEDLM C[C@@]1(F)CC[N@H+](Cc2ccc(C#N)cc2O)C[C@@H]1F ZINC001233383226 777925473 /nfs/dbraw/zinc/92/54/73/777925473.db2.gz AYJNKCCDNQMWMR-UONOGXRCSA-N -1 2 266.291 2.536 20 30 CFEDLM C=C(C)C(=O)OCCNc1cc([S-])cc(S)c1 ZINC001168073398 777937314 /nfs/dbraw/zinc/93/73/14/777937314.db2.gz IEVVLCRRYLWISQ-UHFFFAOYSA-N -1 2 269.391 2.795 20 30 CFEDLM CC#CC[C@@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331294 778208743 /nfs/dbraw/zinc/20/87/43/778208743.db2.gz DQTCZNCJVJJBPJ-LLVKDONJSA-N -1 2 284.248 2.729 20 30 CFEDLM CC#CC[C@@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331294 778208750 /nfs/dbraw/zinc/20/87/50/778208750.db2.gz DQTCZNCJVJJBPJ-LLVKDONJSA-N -1 2 284.248 2.729 20 30 CFEDLM C=C[C@@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234332830 778209422 /nfs/dbraw/zinc/20/94/22/778209422.db2.gz SOESLWVMJLUKRI-VIFPVBQESA-N -1 2 258.210 2.502 20 30 CFEDLM C=C[C@@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234332830 778209426 /nfs/dbraw/zinc/20/94/26/778209426.db2.gz SOESLWVMJLUKRI-VIFPVBQESA-N -1 2 258.210 2.502 20 30 CFEDLM C[C@H]1COCC[N@@H+]1CC/N=C\c1c(O)ccc2ccccc21 ZINC000729149530 574179771 /nfs/dbraw/zinc/17/97/71/574179771.db2.gz LHMGNVXVTHZMRO-YQNUULROSA-N -1 2 298.386 2.685 20 30 CFEDLM Cc1csc([C@H](C#N)C(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)n1 ZINC000832988856 601235870 /nfs/dbraw/zinc/23/58/70/601235870.db2.gz KTBCNCFGYOTLFI-OUAUKWLOSA-N -1 2 292.360 2.519 20 30 CFEDLM Cc1nc(C(C)C)ncc1C(=O)C(C#N)c1ccccn1 ZINC000892484004 618363681 /nfs/dbraw/zinc/36/36/81/618363681.db2.gz XHUIJDXFFUOSNY-GFCCVEGCSA-N -1 2 280.331 2.794 20 30 CFEDLM C=C(C)C(=O)NCCCNc1cc([S-])cc(S)c1 ZINC001167670926 775152817 /nfs/dbraw/zinc/15/28/17/775152817.db2.gz LRNXWNBXZRPJFZ-UHFFFAOYSA-N -1 2 282.434 2.758 20 30 CFEDLM C[N@H+](Cc1ccsc1)Cc1cc(C#N)ccc1O ZINC001232679136 777639955 /nfs/dbraw/zinc/63/99/55/777639955.db2.gz DVYPUFBICJNDAK-UHFFFAOYSA-N -1 2 258.346 2.957 20 30 CFEDLM N#Cc1ccc2c(c1)C[N@H+](Cc1cc(O)cc(F)c1)CC2 ZINC001237278280 779065424 /nfs/dbraw/zinc/06/54/24/779065424.db2.gz WESAGYNHVCGYLN-UHFFFAOYSA-N -1 2 282.318 2.961 20 30 CFEDLM CCOC(=O)N[C@H](C/[NH+]=C\c1ccccc1O)CC(C)C ZINC000255521960 539474328 /nfs/dbraw/zinc/47/43/28/539474328.db2.gz AEKCADKDLGERMM-XGHPXPSOSA-N -1 2 292.379 2.972 20 30 CFEDLM O=C([O-])c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)[nH]1 ZINC000833312674 601826593 /nfs/dbraw/zinc/82/65/93/601826593.db2.gz SOMVUQATBCAUCA-ZZXKWVIFSA-N -1 2 291.690 2.968 20 30 CFEDLM Cc1cc(=O)[nH]c(N=NC(C)[C@@H](C)CCCCC(=O)[O-])n1 ZINC000814681314 604632201 /nfs/dbraw/zinc/63/22/01/604632201.db2.gz GHNPVBDULDAFOR-VIFPVBQESA-N -1 2 294.355 2.560 20 30 CFEDLM Cc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1NC(=O)[O-] ZINC000830175602 604219374 /nfs/dbraw/zinc/21/93/74/604219374.db2.gz BQMSEUPKHUREQC-GFCCVEGCSA-N -1 2 295.298 2.970 20 30 CFEDLM N#C[C@@H]1[N@H+](Cc2ccccc2O)CCC[C@]12CCCCO2 ZINC000366151341 394240491 /nfs/dbraw/zinc/24/04/91/394240491.db2.gz JSIUXPGBZZQOBB-DLBZAZTESA-N -1 2 286.375 2.819 20 30 CFEDLM CC1(C#N)CC[NH+](Cc2nnc(-c3ccccc3O)o2)CC1 ZINC000878389390 643868863 /nfs/dbraw/zinc/86/88/63/643868863.db2.gz GXGLBSIUTSELOG-UHFFFAOYSA-N -1 2 298.346 2.568 20 30 CFEDLM C#C[C@H](CC(C)C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331278 778209052 /nfs/dbraw/zinc/20/90/52/778209052.db2.gz CYTZPNFCFDJLTB-LLVKDONJSA-N -1 2 284.248 2.585 20 30 CFEDLM C#C[C@H](CC(C)C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331278 778209055 /nfs/dbraw/zinc/20/90/55/778209055.db2.gz CYTZPNFCFDJLTB-LLVKDONJSA-N -1 2 284.248 2.585 20 30 CFEDLM C#C[C@@H](CC(C)C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331279 778209664 /nfs/dbraw/zinc/20/96/64/778209664.db2.gz CYTZPNFCFDJLTB-NSHDSACASA-N -1 2 284.248 2.585 20 30 CFEDLM C#C[C@@H](CC(C)C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331279 778209671 /nfs/dbraw/zinc/20/96/71/778209671.db2.gz CYTZPNFCFDJLTB-NSHDSACASA-N -1 2 284.248 2.585 20 30 CFEDLM CC(C)c1csc([C@@H](C#N)C(=O)[C@H](C)CC(=O)[O-])n1 ZINC000827240771 602195315 /nfs/dbraw/zinc/19/53/15/602195315.db2.gz NRGBWLYCLJEMMZ-BDAKNGLRSA-N -1 2 280.349 2.554 20 30 CFEDLM CCCCC[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000829312625 601365227 /nfs/dbraw/zinc/36/52/27/601365227.db2.gz XIKVRJRADXWGRL-CDCQXCROSA-N -1 2 294.307 2.753 20 30 CFEDLM CC1(C#N)CC[NH+](Cc2cc(F)cc(F)c2O)CC1 ZINC000894431014 619382222 /nfs/dbraw/zinc/38/22/22/619382222.db2.gz IWFSBKXATFJFJQ-UHFFFAOYSA-N -1 2 266.291 2.796 20 30 CFEDLM C#C[C@H](CCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234333782 778210246 /nfs/dbraw/zinc/21/02/46/778210246.db2.gz ZFLICYDZYLHBNB-LLVKDONJSA-N -1 2 284.248 2.729 20 30 CFEDLM C#C[C@H](CCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234333782 778210248 /nfs/dbraw/zinc/21/02/48/778210248.db2.gz ZFLICYDZYLHBNB-LLVKDONJSA-N -1 2 284.248 2.729 20 30 CFEDLM O=C([O-])c1cc(/C=C\C(=O)c2cc(Cl)ccc2O)c[nH]1 ZINC000833298101 601826101 /nfs/dbraw/zinc/82/61/01/601826101.db2.gz NJBMIGGLQHAJDX-IWQZZHSRSA-N -1 2 291.690 2.968 20 30 CFEDLM Cc1ncc(CO)c(/C=[NH+]/C[C@H](C)c2ccccc2)c1O ZINC000005110839 346210382 /nfs/dbraw/zinc/21/03/82/346210382.db2.gz VNBHNMYUEKCDLD-NNLQFVHNSA-N -1 2 284.359 2.811 20 30 CFEDLM CC(C)(C)SCC/[NH+]=C/c1ccc(O)c(O)c1O ZINC000263858012 383689415 /nfs/dbraw/zinc/68/94/15/383689415.db2.gz UZBHOGUNQRACEF-RIYZIHGNSA-N -1 2 269.366 2.754 20 30 CFEDLM