smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccccc1O ZINC000021720988 171320931 /nfs/dbraw/zinc/32/09/31/171320931.db2.gz WTFLUHNTCCWXLI-AWEZNQCLSA-N 1 0 286.375 3.588 50 10 CHCARO COc1cccc(C[NH2+]Cc2ccc(C(C)C)cc2)c1O ZINC000040477116 174282679 /nfs/dbraw/zinc/28/26/79/174282679.db2.gz FSIPZFRUXXWKDQ-UHFFFAOYSA-N 1 0 285.387 3.814 50 10 CHCARO Fc1ccc2c(c1)CC[C@@H]2[NH2+]Cc1ccc2c(c1)CCO2 ZINC000065521400 567007571 /nfs/dbraw/zinc/00/75/71/567007571.db2.gz PFEAPDHFROIQIX-KRWDZBQOSA-N 1 0 283.346 3.538 50 10 CHCARO CCN1C(=Cc2cccc[n+]2C)C=Cc2ccc(C)cc21 ZINC000000188657 535424936 /nfs/dbraw/zinc/42/49/36/535424936.db2.gz CJLNDIKUBMRLQO-UHFFFAOYSA-N 1 0 277.391 3.714 50 10 CHCARO CC[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1O ZINC000170597316 567012278 /nfs/dbraw/zinc/01/22/78/567012278.db2.gz GLSZGTUMHCQLLL-QGZVFWFLSA-N 1 0 267.372 3.729 50 10 CHCARO C[N+]1=C(c2ccccc2)c2ccc(-c3ccsc3)n2CC1 ZINC000000387028 570266488 /nfs/dbraw/zinc/26/64/88/570266488.db2.gz PREBXTGWLWYIMQ-UHFFFAOYSA-N 1 0 293.415 3.710 50 10 CHCARO CC[C@H]([NH2+]Cc1ccc(NC(C)=O)cc1)c1ccccc1O ZINC000186092884 570344783 /nfs/dbraw/zinc/34/47/83/570344783.db2.gz NTIJARTXXFFRRH-KRWDZBQOSA-N 1 0 298.386 3.592 50 10 CHCARO C[C@@H]1C[C@H](C)C[N@@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000004007787 1120289486 /nfs/dbraw/zinc/28/94/86/1120289486.db2.gz KINJPXKQTQOCHR-AXHPFZFWSA-N 1 0 272.436 3.744 50 10 CHCARO CN(C)c1ccc(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)cc1 ZINC000004980847 170048722 /nfs/dbraw/zinc/04/87/22/170048722.db2.gz VEDDXXVOTCVJGB-AEFFLSMTSA-N 1 0 272.436 3.907 50 10 CHCARO CC1(C[NH2+]Cc2ccccc2O)C2CC3CC(C2)CC1C3 ZINC000005043982 170060133 /nfs/dbraw/zinc/06/01/33/170060133.db2.gz FRNYNAGCUIJFRD-UHFFFAOYSA-N 1 0 285.431 3.944 50 10 CHCARO CC[N@H+](Cc1ccncc1)Cc1c(O)ccc2ccccc21 ZINC000006318709 170191139 /nfs/dbraw/zinc/19/11/39/170191139.db2.gz WVELZHAEBOZGQP-UHFFFAOYSA-N 1 0 292.382 3.963 50 10 CHCARO CN(C)c1ccc(C[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000007783414 170302687 /nfs/dbraw/zinc/30/26/87/170302687.db2.gz ARQAPYCQFLVWJF-UHFFFAOYSA-N 1 0 274.795 3.696 50 10 CHCARO CC(C)c1cc([C@H]2CCC[N@@H+]2Cc2ccccc2O)on1 ZINC000035511314 172242357 /nfs/dbraw/zinc/24/23/57/172242357.db2.gz RZVQAMYAVOXNFS-OAHLLOKOSA-N 1 0 286.375 3.841 50 10 CHCARO Oc1cccc(Cl)c1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000083551456 566862658 /nfs/dbraw/zinc/86/26/58/566862658.db2.gz WCRKEJVMLXTAMK-CQSZACIVSA-N 1 0 289.762 3.659 50 10 CHCARO CCn1c2ccccc2nc1NCc1ccc(N(C)C)cc1 ZINC000000525027 567833264 /nfs/dbraw/zinc/83/32/64/567833264.db2.gz GDTTVGVMJGMIPR-UHFFFAOYSA-N 1 0 294.402 3.734 50 10 CHCARO Oc1c2ccccc2ccc1[C@H]1[NH2+]CCc2ccccc21 ZINC000032099094 567885423 /nfs/dbraw/zinc/88/54/23/567885423.db2.gz HDAWKBGPOULHDO-SFHVURJKSA-N 1 0 275.351 3.781 50 10 CHCARO Cc1ccc(O)c(C[N@@H+](C)[C@@H](C)c2cccs2)c1 ZINC000065405157 567899048 /nfs/dbraw/zinc/89/90/48/567899048.db2.gz ULPURDABWIVJED-LBPRGKRZSA-N 1 0 261.390 3.955 50 10 CHCARO Cn1c(-c2ccc(F)cc2)c[nH+]c1NCc1ccccc1O ZINC000004678655 567901393 /nfs/dbraw/zinc/90/13/93/567901393.db2.gz ITOVGCMTYCOBMM-UHFFFAOYSA-N 1 0 297.333 3.544 50 10 CHCARO Oc1ccccc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023316 1118173810 /nfs/dbraw/zinc/17/38/10/1118173810.db2.gz QKGCWXDVBXIISA-MRXNPFEDSA-N 1 0 268.360 3.514 50 10 CHCARO Oc1ccccc1C[NH2+][C@@H]1CCCc2ccccc21 ZINC000020133496 171021094 /nfs/dbraw/zinc/02/10/94/171021094.db2.gz HCHNILMKJZYXOC-MRXNPFEDSA-N 1 0 253.345 3.559 50 10 CHCARO CCN1c2ccc(C)cc2C=C/C1=C\c1cc[n+](C)cc1 ZINC000015974250 566932053 /nfs/dbraw/zinc/93/20/53/566932053.db2.gz SRGYMLYNVHEHRJ-UHFFFAOYSA-N 1 0 277.391 3.714 50 10 CHCARO Cn1cnc2cc(NCc3ccccc3Cl)ccc21 ZINC000000423343 567829995 /nfs/dbraw/zinc/82/99/95/567829995.db2.gz YFLMIYFRWQYMIG-UHFFFAOYSA-N 1 0 271.751 3.839 50 10 CHCARO CN(C)c1ccc(C[NH2+]CCC2=CCCCC2)cc1 ZINC000013718338 567867663 /nfs/dbraw/zinc/86/76/63/567867663.db2.gz NGJFTPIZDYXRJX-UHFFFAOYSA-N 1 0 258.409 3.733 50 10 CHCARO Cc1nc(NC2CCCCC2)cc(Nc2ccc(N)cc2)[nH+]1 ZINC000206579914 567931886 /nfs/dbraw/zinc/93/18/86/567931886.db2.gz VYOQPGOYFNJPGE-UHFFFAOYSA-N 1 0 297.406 3.855 50 10 CHCARO C[N@@H+](Cc1c(O)ccc2ccncc21)CC1CCCC1 ZINC000049516207 567946893 /nfs/dbraw/zinc/94/68/93/567946893.db2.gz ORXVKIBRSDDITD-UHFFFAOYSA-N 1 0 270.376 3.562 50 10 CHCARO C[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1 ZINC000005912045 170154646 /nfs/dbraw/zinc/15/46/46/170154646.db2.gz KDFFNUSURATPTL-AWEZNQCLSA-N 1 0 254.377 3.603 50 10 CHCARO CCc1ccc(C[NH2+]Cc2cc(Cl)ccc2O)cc1 ZINC000040477032 174282956 /nfs/dbraw/zinc/28/29/56/174282956.db2.gz WYZMCOKATRQIPJ-UHFFFAOYSA-N 1 0 275.779 3.898 50 10 CHCARO CCC(=O)Nc1ccc([C@H](C)[NH2+]Cc2ccccc2O)cc1 ZINC000058440380 567177825 /nfs/dbraw/zinc/17/78/25/567177825.db2.gz WQGDDNHCKYUWRV-ZDUSSCGKSA-N 1 0 298.386 3.592 50 10 CHCARO CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1 ZINC000001282581 567836879 /nfs/dbraw/zinc/83/68/79/567836879.db2.gz KKVCEMBXOHNBRG-UHFFFAOYSA-N 1 0 289.402 3.901 50 10 CHCARO COc1cccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1O ZINC000022023195 567881307 /nfs/dbraw/zinc/88/13/07/567881307.db2.gz FXIRDCQKVPVYIE-MRXNPFEDSA-N 1 0 298.386 3.523 50 10 CHCARO COc1ccc(C[NH2+]CCc2ccc(Cl)cc2)cc1C ZINC000002901229 567937826 /nfs/dbraw/zinc/93/78/26/567937826.db2.gz OCFANCCACJGPCH-UHFFFAOYSA-N 1 0 289.806 3.989 50 10 CHCARO COc1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)c(O)c1 ZINC000022023297 1118173908 /nfs/dbraw/zinc/17/39/08/1118173908.db2.gz HMBGMIYYOICRLN-KRWDZBQOSA-N 1 0 298.386 3.523 50 10 CHCARO C[N@H+](Cc1ccc(F)cc1)Cc1c(O)ccc2ccncc21 ZINC000032888168 1121024934 /nfs/dbraw/zinc/02/49/34/1121024934.db2.gz RDLXDVYYKJGRBH-UHFFFAOYSA-N 1 0 296.345 3.712 50 10 CHCARO CC[C@@H]([NH2+]Cc1cc(C(C)C)no1)c1ccccc1O ZINC000155844548 188230881 /nfs/dbraw/zinc/23/08/81/188230881.db2.gz LJVLLRYTHWZGBM-CQSZACIVSA-N 1 0 274.364 3.745 50 10 CHCARO O=[N+](Nc1nc(-c2ccccc2)no1)c1ccccc1 ZINC000225404403 567112823 /nfs/dbraw/zinc/11/28/23/567112823.db2.gz GWDPBIGRFMWKMP-UHFFFAOYSA-N 1 0 267.268 3.554 50 10 CHCARO C[NH+](C)CCCN1c2ccccc2Oc2ccccc21 ZINC000001684076 567841427 /nfs/dbraw/zinc/84/14/27/567841427.db2.gz MRRZODWLDXCVIA-UHFFFAOYSA-N 1 0 268.360 3.882 50 10 CHCARO CN(C)c1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000584904352 567859911 /nfs/dbraw/zinc/85/99/11/567859911.db2.gz HYUKIKGTXIQLNB-LJQANCHMSA-N 1 0 295.430 3.875 50 10 CHCARO Cc1cc(O)c(C[N@@H+]2CC[C@@H]2c2ccccc2)cc1C ZINC000054493199 570374256 /nfs/dbraw/zinc/37/42/56/570374256.db2.gz SDLZPWGAOUGSML-QGZVFWFLSA-N 1 0 267.372 3.956 50 10 CHCARO c1coc(C[NH2+]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000020083974 1120585513 /nfs/dbraw/zinc/58/55/13/1120585513.db2.gz PJLILYQTWWULFI-UHFFFAOYSA-N 1 0 270.376 3.560 50 10 CHCARO CN(C)c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000006871513 529782139 /nfs/dbraw/zinc/78/21/39/529782139.db2.gz SAYITMHVAPIHOJ-UHFFFAOYSA-N 1 0 293.414 3.566 50 10 CHCARO CC[n+]1c(/C=C2\C=CC=CN2C)ccc2cc(C)ccc21 ZINC000000378203 169623520 /nfs/dbraw/zinc/62/35/20/169623520.db2.gz OFWXHEUHHLHPGW-UHFFFAOYSA-N 1 0 277.391 3.812 50 10 CHCARO COc1ccc2ccc(O)c(C[NH+]3CCCCCC3)c2c1 ZINC000006590620 170216890 /nfs/dbraw/zinc/21/68/90/170216890.db2.gz AMECTADOOOQFHY-UHFFFAOYSA-N 1 0 285.387 3.930 50 10 CHCARO Cc1cc(C)c(O)c(C[N@@H+]2CCc3ccccc3C2)c1 ZINC000089568884 566984939 /nfs/dbraw/zinc/98/49/39/566984939.db2.gz YJQYGCCKUBWIOH-UHFFFAOYSA-N 1 0 267.372 3.567 50 10 CHCARO CCOc1cccc(C[NH2+][C@H](C)c2ccc(F)cc2)c1O ZINC000020095525 567880888 /nfs/dbraw/zinc/88/08/88/567880888.db2.gz FCCJHGQHMFGVEV-GFCCVEGCSA-N 1 0 289.350 3.781 50 10 CHCARO CCOc1ccccc1C[NH2+]Cc1ccc(N(C)C)c(C)c1 ZINC000072289941 567884369 /nfs/dbraw/zinc/88/43/69/567884369.db2.gz FSQUMLYQGHSYBY-UHFFFAOYSA-N 1 0 298.430 3.750 50 10 CHCARO C[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000032919798 567886397 /nfs/dbraw/zinc/88/63/97/567886397.db2.gz RWEZLJIYECUTNZ-PBHICJAKSA-N 1 0 272.436 3.737 50 10 CHCARO C[N@@H+](Cc1cccc2cnccc21)Cc1cc(F)ccc1O ZINC000067774490 567900811 /nfs/dbraw/zinc/90/08/11/567900811.db2.gz NBALVBXFPXYAED-UHFFFAOYSA-N 1 0 296.345 3.712 50 10 CHCARO CC[n+]1ccccc1/C=C1\C=Cc2cc(C)ccc2N1C ZINC000000378205 134526237 /nfs/dbraw/zinc/52/62/37/134526237.db2.gz ZUXSJXIYQBYRKO-UHFFFAOYSA-N 1 0 277.391 3.807 50 10 CHCARO Oc1ccccc1C[NH2+][C@H]1CCCc2ccccc21 ZINC000020133499 171021498 /nfs/dbraw/zinc/02/14/98/171021498.db2.gz HCHNILMKJZYXOC-INIZCTEOSA-N 1 0 253.345 3.559 50 10 CHCARO Cc1cc([C@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511228 172242168 /nfs/dbraw/zinc/24/21/68/172242168.db2.gz SMZXJQKUWOGQKP-CYBMUJFWSA-N 1 0 292.766 3.679 50 10 CHCARO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2ccccc21 ZINC000000278755 567823779 /nfs/dbraw/zinc/82/37/79/567823779.db2.gz ATMYDQFRTXWKCF-CYBMUJFWSA-N 1 0 255.361 3.920 50 10 CHCARO CCC[N@@H+]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 ZINC000001735106 567842900 /nfs/dbraw/zinc/84/29/00/567842900.db2.gz BTGAJCKRXPNBFI-HNNXBMFYSA-N 1 0 295.382 3.630 50 10 in-vitro CHCARO CCCN1CCCc2cc(C[NH2+][C@@H](C)CC)ccc21 ZINC000032919789 567886368 /nfs/dbraw/zinc/88/63/68/567886368.db2.gz ICRROYQRGSIMKQ-AWEZNQCLSA-N 1 0 260.425 3.737 50 10 CHCARO CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(OC)ccc21 ZINC000002487722 570306815 /nfs/dbraw/zinc/30/68/15/570306815.db2.gz QTYVBNPRGQTHFP-UHFFFAOYSA-N 1 0 293.390 3.512 50 10 CHCARO CCn1cnc2cc(NCc3ccc(C)cc3)ccc21 ZINC000000423328 567829879 /nfs/dbraw/zinc/82/98/79/567829879.db2.gz BDERVVNCEPLYEG-UHFFFAOYSA-N 1 0 265.360 3.977 50 10 CHCARO C[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000032919801 567886398 /nfs/dbraw/zinc/88/63/98/567886398.db2.gz RWEZLJIYECUTNZ-RHSMWYFYSA-N 1 0 272.436 3.737 50 10 CHCARO Cc1ccc(O)c(C[N@@H+](C)[C@H](C)c2cccs2)c1 ZINC000065405159 567898995 /nfs/dbraw/zinc/89/89/95/567898995.db2.gz ULPURDABWIVJED-GFCCVEGCSA-N 1 0 261.390 3.955 50 10 CHCARO C[C@H]1N(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2C1(C)C ZINC000003164951 1125678957 /nfs/dbraw/zinc/67/89/57/1125678957.db2.gz LSOCNSWJCHVQEP-OAHLLOKOSA-N 1 0 293.434 3.797 50 10 CHCARO CC[NH+](CC)Cc1cc(Cc2ccccc2)ccc1O ZINC000001707018 1121721638 /nfs/dbraw/zinc/72/16/38/1121721638.db2.gz RKAAGHWZBLKAOY-UHFFFAOYSA-N 1 0 269.388 3.825 50 10 CHCARO Oc1ccc(Cl)cc1C[NH+]1CCCCCCC1 ZINC000000229969 169581485 /nfs/dbraw/zinc/58/14/85/169581485.db2.gz RGFULYNQPPSHHL-UHFFFAOYSA-N 1 0 253.773 3.812 50 10 CHCARO CN(C)c1ccc(/C=C/c2cc3ccccc3c[n+]2C)cc1 ZINC000036381177 567001602 /nfs/dbraw/zinc/00/16/02/567001602.db2.gz DGTUGOGXUSZZNI-UHFFFAOYSA-N 1 0 289.402 3.901 50 10 CHCARO Cc1ccc2c(c1C)OC[C@H]2[NH2+]Cc1cc(C)c(C)cc1O ZINC000170642678 567056625 /nfs/dbraw/zinc/05/66/25/567056625.db2.gz KLCDTAQZPRPOGW-QGZVFWFLSA-N 1 0 297.398 3.849 50 10 CHCARO Oc1ccccc1C[N@@H+](Cc1cc[nH]c1)Cc1ccco1 ZINC000095430309 567134850 /nfs/dbraw/zinc/13/48/50/567134850.db2.gz LMVSPUJKZSIMQR-UHFFFAOYSA-N 1 0 282.343 3.516 50 10 CHCARO CCN(CC)c1ccc(C[N@@H+]2CCCSCC2)cc1F ZINC000095468622 567136598 /nfs/dbraw/zinc/13/65/98/567136598.db2.gz WMLBOQWFUJPNAH-UHFFFAOYSA-N 1 0 296.455 3.611 50 10 CHCARO C[NH+](C)Cc1c2cc(Cc3ccccc3)oc2ccc1O ZINC000000287004 567823871 /nfs/dbraw/zinc/82/38/71/567823871.db2.gz IIHQWGVGNVVDIB-UHFFFAOYSA-N 1 0 281.355 3.791 50 10 CHCARO C[C@@H](Nc1ccc2c(c1)C[N@@H+](C)C2)c1cc(F)ccc1O ZINC000095939161 185035177 /nfs/dbraw/zinc/03/51/77/185035177.db2.gz DFGHBSOYBDBDAT-LLVKDONJSA-N 1 0 286.350 3.650 50 10 CHCARO CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1ccccc1O ZINC000021720990 171320895 /nfs/dbraw/zinc/32/08/95/171320895.db2.gz WTFLUHNTCCWXLI-CQSZACIVSA-N 1 0 286.375 3.588 50 10 CHCARO CCOc1ccc(C[NH2+]Cc2cc(Cl)ccc2O)cc1 ZINC000040477034 174282749 /nfs/dbraw/zinc/28/27/49/174282749.db2.gz YWZNYLFHODVQLK-UHFFFAOYSA-N 1 0 291.778 3.734 50 10 CHCARO Cn1c(-c2ccccc2)cc2c1ccc(O)c2C[NH+](C)C ZINC000075283974 566940379 /nfs/dbraw/zinc/94/03/79/566940379.db2.gz VKUXSQLIUVMCFE-UHFFFAOYSA-N 1 0 280.371 3.613 50 10 CHCARO Cc1cc(C[N+](C)(C)C)c(C)n1-c1ccc(C)cc1 ZINC000004147117 567855527 /nfs/dbraw/zinc/85/55/27/567855527.db2.gz QQKLDHCXLACSFY-UHFFFAOYSA-N 1 0 257.401 3.609 50 10 CHCARO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c(O)c1 ZINC000022023296 1118173981 /nfs/dbraw/zinc/17/39/81/1118173981.db2.gz HMBGMIYYOICRLN-QGZVFWFLSA-N 1 0 298.386 3.523 50 10 CHCARO CCN(CC)c1ccc(C[NH2+]CCc2ccccc2)cc1 ZINC000006205367 170182523 /nfs/dbraw/zinc/18/25/23/170182523.db2.gz UZJATZQIIPVZRU-UHFFFAOYSA-N 1 0 282.431 3.865 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+][C@H]1CCc2ccccc21 ZINC000020129862 171019054 /nfs/dbraw/zinc/01/90/54/171019054.db2.gz XUKFJKXITKLTIX-HNNXBMFYSA-N 1 0 273.763 3.823 50 10 CHCARO CCC[N@H+](Cc1ccccc1)Cc1ccc(N)cc1 ZINC000035364794 172154706 /nfs/dbraw/zinc/15/47/06/172154706.db2.gz KUVPIBUYOKRJFX-UHFFFAOYSA-N 1 0 254.377 3.681 50 10 CHCARO Oc1cccc(Cl)c1C[NH2+][C@H]1CCOc2ccccc21 ZINC000083551458 566863036 /nfs/dbraw/zinc/86/30/36/566863036.db2.gz WCRKEJVMLXTAMK-AWEZNQCLSA-N 1 0 289.762 3.659 50 10 CHCARO COc1ccc2[nH+]c3cc(Cl)ccc3c(N)c2c1 ZINC000004429033 567857277 /nfs/dbraw/zinc/85/72/77/567857277.db2.gz IHHSSHCBRVYGJX-UHFFFAOYSA-N 1 0 258.708 3.632 50 10 CHCARO COc1ccccc1[C@@H](C)[N@H+](C)Cc1cc(C)ccc1O ZINC000065384311 567898685 /nfs/dbraw/zinc/89/86/85/567898685.db2.gz DZTBDNXHJAUVIU-CQSZACIVSA-N 1 0 285.387 3.902 50 10 CHCARO CC[n+]1cc(C)ccc1C=Cc1ccc(N(C)C)cc1 ZINC000004133073 566864085 /nfs/dbraw/zinc/86/40/85/566864085.db2.gz NKQZJNZTZBKTAK-UHFFFAOYSA-N 1 0 267.396 3.539 50 10 CHCARO Cc1ccc2c(c1C)OC[C@@H]2[NH2+]Cc1cc(C)c(C)cc1O ZINC000170642676 567056328 /nfs/dbraw/zinc/05/63/28/567056328.db2.gz KLCDTAQZPRPOGW-KRWDZBQOSA-N 1 0 297.398 3.849 50 10 CHCARO CCC[N@@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000002539817 567847641 /nfs/dbraw/zinc/84/76/41/567847641.db2.gz BTGAJCKRXPNBFI-OAHLLOKOSA-N 1 0 295.382 3.630 50 10 in-vivo CHCARO CN(C)c1ccc(C[NH2+]Cc2cccc3cccnc32)cc1 ZINC000032899527 567870970 /nfs/dbraw/zinc/87/09/70/567870970.db2.gz JAGKBLGLPPTPIZ-UHFFFAOYSA-N 1 0 291.398 3.591 50 10 CHCARO CN(C)c1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1 ZINC000004395307 169965290 /nfs/dbraw/zinc/96/52/90/169965290.db2.gz KYXFQLGXQKEFTL-UHFFFAOYSA-N 1 0 284.447 3.667 50 10 CHCARO Cc1cc(C[NH3+])c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000034936138 171896071 /nfs/dbraw/zinc/89/60/71/171896071.db2.gz NVXKJWTVDVZXNX-UHFFFAOYSA-N 1 0 268.282 3.572 50 10 CHCARO Cc1cc([C@@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511227 172242114 /nfs/dbraw/zinc/24/21/14/172242114.db2.gz SMZXJQKUWOGQKP-ZDUSSCGKSA-N 1 0 292.766 3.679 50 10 CHCARO CCOc1cccc(C[NH2+]Cc2cccc(Cl)c2)c1O ZINC000040477132 174282783 /nfs/dbraw/zinc/28/27/83/174282783.db2.gz RSEWHVPDVDZUAS-UHFFFAOYSA-N 1 0 291.778 3.734 50 10 CHCARO CCCN1CCCc2cc(C[NH2+][C@H](C)CC)ccc21 ZINC000032919791 567886419 /nfs/dbraw/zinc/88/64/19/567886419.db2.gz ICRROYQRGSIMKQ-CQSZACIVSA-N 1 0 260.425 3.737 50 10 CHCARO Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C ZINC000003861628 567854337 /nfs/dbraw/zinc/85/43/37/567854337.db2.gz FXEKRIDRIFBJOR-UHFFFAOYSA-N 1 0 283.420 3.767 50 10 in-vitro CHCARO Oc1ccc2ccncc2c1C[N@@H+]1CCc2sccc2C1 ZINC000014163800 567868288 /nfs/dbraw/zinc/86/82/88/567868288.db2.gz OZFXJYLHRUNDOZ-UHFFFAOYSA-N 1 0 296.395 3.560 50 10 CHCARO CCOc1cccc(C[NH2+][C@@H](C)c2ccccc2)c1O ZINC000019878309 567879490 /nfs/dbraw/zinc/87/94/90/567879490.db2.gz XTCVGLGZCBBRJV-ZDUSSCGKSA-N 1 0 271.360 3.642 50 10 CHCARO Cc1ccc(O)c(C[N@@H+](C)Cc2cccc3ncccc23)c1 ZINC000065375093 567898663 /nfs/dbraw/zinc/89/86/63/567898663.db2.gz DILNJGSIRUGYNC-UHFFFAOYSA-N 1 0 292.382 3.881 50 10 CHCARO CC[C@@H]([NH2+]Cc1ccc(NC(C)=O)cc1)c1ccccc1O ZINC000186092901 567937593 /nfs/dbraw/zinc/93/75/93/567937593.db2.gz NTIJARTXXFFRRH-QGZVFWFLSA-N 1 0 298.386 3.592 50 10 CHCARO Cc1cc(O)c(C[N@@H+]2CC[C@H]2c2ccccc2)cc1C ZINC000054493201 570374332 /nfs/dbraw/zinc/37/43/32/570374332.db2.gz SDLZPWGAOUGSML-KRWDZBQOSA-N 1 0 267.372 3.956 50 10 CHCARO Cc1cc(O)c(C[N@@H+](C)C(C2CC2)C2CC2)cc1C ZINC000060342655 1118443921 /nfs/dbraw/zinc/44/39/21/1118443921.db2.gz JEYFHWFWWNBNDU-UHFFFAOYSA-N 1 0 259.393 3.629 50 10 CHCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000004980862 170048762 /nfs/dbraw/zinc/04/87/62/170048762.db2.gz ALQSFWFEWKNECC-OAHLLOKOSA-N 1 0 260.425 3.765 50 10 CHCARO CN(C)c1ccc(/C=C/c2c[n+](C)cc3ccccc23)cc1 ZINC000036382706 172627915 /nfs/dbraw/zinc/62/79/15/172627915.db2.gz JDHLJADSQOHACH-DHZHZOJOSA-N 1 0 289.402 3.901 50 10 CHCARO COc1ccc([C@H](C)[NH2+]Cc2cc(Cl)ccc2O)cc1 ZINC000040477056 174282635 /nfs/dbraw/zinc/28/26/35/174282635.db2.gz VLRZSQMWFMECCZ-NSHDSACASA-N 1 0 291.778 3.905 50 10 CHCARO Oc1ccc(Br)cc1C[NH+]1CCCCCCC1 ZINC000000217080 567822303 /nfs/dbraw/zinc/82/23/03/567822303.db2.gz DOOQVUHLAZLHPI-UHFFFAOYSA-N 1 0 298.224 3.921 50 10 CHCARO CCN(CC)c1ccc(/N=N/c2cc[n+](C)cc2)cc1 ZINC000034283498 567887049 /nfs/dbraw/zinc/88/70/49/567887049.db2.gz JGOLYZLRQQTGKI-UHFFFAOYSA-N 1 0 269.372 3.773 50 10 CHCARO Oc1ccc2ccccc2c1C[NH+]1CCCCCC1 ZINC000000044069 567935591 /nfs/dbraw/zinc/93/55/91/567935591.db2.gz SATCUIIDAFFSNF-UHFFFAOYSA-N 1 0 255.361 3.921 50 10 CHCARO Oc1ccc(-c2cccnc2)cc1C[NH2+]Cc1ccccc1 ZINC000014986547 567956132 /nfs/dbraw/zinc/95/61/32/567956132.db2.gz GHPGRUSCVDQZKU-UHFFFAOYSA-N 1 0 290.366 3.744 50 10 CHCARO CN(C)c1ccc(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)cc1 ZINC000229868446 570316903 /nfs/dbraw/zinc/31/69/03/570316903.db2.gz VEDDXXVOTCVJGB-SJLPKXTDSA-N 1 0 272.436 3.907 50 10 CHCARO CCOc1cccc(C[N@H+](CC)Cc2ccccc2)c1O ZINC000004988523 170049447 /nfs/dbraw/zinc/04/94/47/170049447.db2.gz VSZZWGXEOUVQAS-UHFFFAOYSA-N 1 0 285.387 3.813 50 10 CHCARO COc1ccc(N[N+](=O)c2ccc(OC)cc2)cc1 ZINC000018210972 170748480 /nfs/dbraw/zinc/74/84/80/170748480.db2.gz KAEZRSFWWCTVNP-NXVVXOECSA-N 1 0 258.277 3.630 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+]Cc1ccccc1Cl ZINC000019908290 567879586 /nfs/dbraw/zinc/87/95/86/567879586.db2.gz WYSAXJGRHBBFIA-UHFFFAOYSA-N 1 0 282.170 3.989 50 10 CHCARO CC(C)[C@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000036967322 567009968 /nfs/dbraw/zinc/00/99/68/567009968.db2.gz COMLYFGIZNACNL-KRWDZBQOSA-N 1 0 255.361 3.879 50 10 CHCARO CC[C@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1O ZINC000170597317 567012094 /nfs/dbraw/zinc/01/20/94/567012094.db2.gz GLSZGTUMHCQLLL-KRWDZBQOSA-N 1 0 267.372 3.729 50 10 CHCARO Oc1ccccc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023317 1118173547 /nfs/dbraw/zinc/17/35/47/1118173547.db2.gz QKGCWXDVBXIISA-INIZCTEOSA-N 1 0 268.360 3.514 50 10 CHCARO C[C@@H]1N(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2C1(C)C ZINC000005173884 170073538 /nfs/dbraw/zinc/07/35/38/170073538.db2.gz LSOCNSWJCHVQEP-HNNXBMFYSA-N 1 0 293.434 3.797 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+]Cc1ccc(Cl)cc1 ZINC000020209794 171072800 /nfs/dbraw/zinc/07/28/00/171072800.db2.gz QGKHVYMOZXHPKW-UHFFFAOYSA-N 1 0 282.170 3.989 50 10 CHCARO Cc1cc(C[NH3+])c(C)n1-c1cccc2ccccc21 ZINC000034936143 171896108 /nfs/dbraw/zinc/89/61/08/171896108.db2.gz CVXCMKOOHWYMMB-UHFFFAOYSA-N 1 0 250.345 3.706 50 10 CHCARO CC1CC[NH+](Cc2cc(C(C)(C)C)cc(O)c2O)CC1 ZINC000013000029 566956113 /nfs/dbraw/zinc/95/61/13/566956113.db2.gz IJRNEXUMASHAMA-UHFFFAOYSA-N 1 0 277.408 3.627 50 10 CHCARO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2ccccc21 ZINC000000278754 567823617 /nfs/dbraw/zinc/82/36/17/567823617.db2.gz ATMYDQFRTXWKCF-ZDUSSCGKSA-N 1 0 255.361 3.920 50 10 CHCARO CCN(CC)c1ccc(C[NH2+]Cc2ccc(F)cc2)cc1 ZINC000000360718 567826807 /nfs/dbraw/zinc/82/68/07/567826807.db2.gz AORCMNREQLYCLT-UHFFFAOYSA-N 1 0 286.394 3.962 50 10 CHCARO COc1cccc2c(O)c(C[NH+]3CCCCC3)ccc12 ZINC000013682086 567867097 /nfs/dbraw/zinc/86/70/97/567867097.db2.gz HKNXMWUDFPCRBF-UHFFFAOYSA-N 1 0 271.360 3.540 50 10 CHCARO COc1ccc(O)c(C[N@@H+]2CCCC[C@H]2c2cccnc2)c1 ZINC000022023315 567881150 /nfs/dbraw/zinc/88/11/50/567881150.db2.gz FIASJTCNOGERCK-KRWDZBQOSA-N 1 0 298.386 3.523 50 10 CHCARO Oc1c2ccccc2ccc1[C@@H]1[NH2+]CCc2ccccc21 ZINC000032099093 567885673 /nfs/dbraw/zinc/88/56/73/567885673.db2.gz HDAWKBGPOULHDO-GOSISDBHSA-N 1 0 275.351 3.781 50 10 CHCARO C[C@H]1CCCC[C@H]1[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000032919803 567886501 /nfs/dbraw/zinc/88/65/01/567886501.db2.gz RWEZLJIYECUTNZ-WMLDXEAASA-N 1 0 272.436 3.737 50 10 CHCARO CCOc1ccc(C[NH2+][C@H](C)C2=CCCCC2)cc1CO ZINC000952979308 615511191 /nfs/dbraw/zinc/51/11/91/615511191.db2.gz MGAKYQMSKTXQHI-CQSZACIVSA-N 1 0 289.419 3.556 50 10 CHCARO CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2C)cc1 ZINC000004366144 169962400 /nfs/dbraw/zinc/96/24/00/169962400.db2.gz VCZBIKURSGZDKK-UHFFFAOYSA-N 1 0 295.431 3.962 50 10 CHCARO c1nnc(Nc2c3ccccc3[nH+]c3ccccc32)s1 ZINC000004151277 567855804 /nfs/dbraw/zinc/85/58/04/567855804.db2.gz BXPSRTMMZJWLBI-UHFFFAOYSA-N 1 0 278.340 3.983 50 10 CHCARO Oc1ccc(-c2cccnc2)cc1C[NH2+]C1CCCCC1 ZINC000012134984 567862279 /nfs/dbraw/zinc/86/22/79/567862279.db2.gz BOTRWXBDOOETKK-UHFFFAOYSA-N 1 0 282.387 3.877 50 10 CHCARO COc1ccc(C[NH2+]CCc2cccc(Cl)c2)cc1C ZINC000019721036 567878395 /nfs/dbraw/zinc/87/83/95/567878395.db2.gz ANABVCAJBUGZCY-UHFFFAOYSA-N 1 0 289.806 3.989 50 10 CHCARO C[C@@H]1CCCC[N@@H+]1C/C=C/c1ccc(N(C)C)cc1 ZINC000000214535 169577428 /nfs/dbraw/zinc/57/74/28/169577428.db2.gz RPNAZPOCCYINHZ-PMGBHYCQSA-N 1 0 258.409 3.640 50 10 CHCARO C[NH2+]CCC=C1c2ccccc2CCc2ccccc21 ZINC000001530741 169711772 /nfs/dbraw/zinc/71/17/72/169711772.db2.gz PHVGLTMQBUFIQQ-UHFFFAOYSA-N 1 0 263.384 3.826 50 10 fda CHCARO Oc1ccc(Cl)cc1C[NH2+]CCCOC1CCCCC1 ZINC000021511624 171310609 /nfs/dbraw/zinc/31/06/09/171310609.db2.gz WUQRSKMOISYUOO-UHFFFAOYSA-N 1 0 297.826 3.875 50 10 CHCARO CCCC[NH2+]Cc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000072276786 176356736 /nfs/dbraw/zinc/35/67/36/176356736.db2.gz UIKXZUWCYDRNDD-UHFFFAOYSA-N 1 0 286.419 3.992 50 10 CHCARO CN(C)c1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000584904351 567860003 /nfs/dbraw/zinc/86/00/03/567860003.db2.gz HYUKIKGTXIQLNB-IBGZPJMESA-N 1 0 295.430 3.875 50 10 CHCARO Cc1ccsc1C[N@H+](Cc1ccc(O)c(O)c1)C1CC1 ZINC000067447033 567884538 /nfs/dbraw/zinc/88/45/38/567884538.db2.gz QFYPXJMTMMCUKW-UHFFFAOYSA-N 1 0 289.400 3.632 50 10 CHCARO [NH3+][C@@H](c1ccc(F)cc1)c1c(O)ccc2ccccc21 ZINC000032098976 567885703 /nfs/dbraw/zinc/88/57/03/567885703.db2.gz DAZXLXCTCBZKGX-KRWDZBQOSA-N 1 0 267.303 3.733 50 10 CHCARO Cc1cc(C[NH3+])c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000034936139 567888956 /nfs/dbraw/zinc/88/89/56/567888956.db2.gz VXLWAZGLAQNQSQ-UHFFFAOYSA-N 1 0 268.282 3.572 50 10 CHCARO C[NH+](C)CC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21 ZINC000004214681 570325114 /nfs/dbraw/zinc/32/51/14/570325114.db2.gz GHWBJXOKAFHZAI-KEWOFRHOSA-N 1 0 293.410 3.660 50 10 endogenous,world CHCARO CN(C)c1ccc(C[NH2+]Cc2ccccc2Cl)cc1 ZINC000005065081 170063063 /nfs/dbraw/zinc/06/30/63/170063063.db2.gz VLVRTTAERNOGFQ-UHFFFAOYSA-N 1 0 274.795 3.696 50 10 CHCARO CC(C)c1cc([C@@H]2CCC[N@@H+]2Cc2ccccc2O)on1 ZINC000035511313 172242123 /nfs/dbraw/zinc/24/21/23/172242123.db2.gz RZVQAMYAVOXNFS-HNNXBMFYSA-N 1 0 286.375 3.841 50 10 CHCARO c1csc(CC[NH2+]Cc2ccc(N3CCCC3)cc2)c1 ZINC000037211823 173033744 /nfs/dbraw/zinc/03/37/44/173033744.db2.gz DYEAZXSNFMYRRP-UHFFFAOYSA-N 1 0 286.444 3.681 50 10 CHCARO Oc1cc2c(cc1C[N@@H+]1CCc3sccc3C1)CCC2 ZINC000032888335 567870124 /nfs/dbraw/zinc/87/01/24/567870124.db2.gz ZZCDVWDIXOTDKP-UHFFFAOYSA-N 1 0 285.412 3.501 50 10 CHCARO CCOc1cccc(C[NH2+][C@@H](C)c2ccc(F)cc2)c1O ZINC000020095523 567880854 /nfs/dbraw/zinc/88/08/54/567880854.db2.gz FCCJHGQHMFGVEV-LBPRGKRZSA-N 1 0 289.350 3.781 50 10 CHCARO COc1cc(C[NH+]2CCC(C)CC2)c(O)c(C(C)(C)C)c1 ZINC000089929975 179884876 /nfs/dbraw/zinc/88/48/76/179884876.db2.gz WWYKXHYUNKRNLA-UHFFFAOYSA-N 1 0 291.435 3.930 50 10 CHCARO CN(C)c1ccc(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)cc1 ZINC000004980850 170048646 /nfs/dbraw/zinc/04/86/46/170048646.db2.gz VEDDXXVOTCVJGB-WMZOPIPTSA-N 1 0 272.436 3.907 50 10 CHCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000004980860 170048678 /nfs/dbraw/zinc/04/86/78/170048678.db2.gz ALQSFWFEWKNECC-HNNXBMFYSA-N 1 0 260.425 3.765 50 10 CHCARO C[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1 ZINC000005925537 170156045 /nfs/dbraw/zinc/15/60/45/170156045.db2.gz KDFFNUSURATPTL-CQSZACIVSA-N 1 0 254.377 3.603 50 10 CHCARO Fc1ccc2c(c1)CC[C@H]2[NH2+]Cc1ccc2c(c1)CCO2 ZINC000065521398 567008193 /nfs/dbraw/zinc/00/81/93/567008193.db2.gz PFEAPDHFROIQIX-QGZVFWFLSA-N 1 0 283.346 3.538 50 10 CHCARO CN(C)c1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004958071 567859142 /nfs/dbraw/zinc/85/91/42/567859142.db2.gz KXTHUTYBUOIBKG-UHFFFAOYSA-N 1 0 284.447 3.811 50 10 CHCARO COc1ccc(O)c(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1 ZINC000022023314 567881285 /nfs/dbraw/zinc/88/12/85/567881285.db2.gz FIASJTCNOGERCK-QGZVFWFLSA-N 1 0 298.386 3.523 50 10 CHCARO Cc1ccc([C@H]([NH3+])c2c(O)ccc3ccccc32)cc1 ZINC000032098979 567885693 /nfs/dbraw/zinc/88/56/93/567885693.db2.gz WOXKSBPHXSAUAJ-SFHVURJKSA-N 1 0 263.340 3.902 50 10 CHCARO COc1ccccc1[C@H](C)[N@H+](C)Cc1cc(C)ccc1O ZINC000065384310 567898638 /nfs/dbraw/zinc/89/86/38/567898638.db2.gz DZTBDNXHJAUVIU-AWEZNQCLSA-N 1 0 285.387 3.902 50 10 CHCARO C[NH+](C)CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21 ZINC000033944277 570273988 /nfs/dbraw/zinc/27/39/88/570273988.db2.gz GHWBJXOKAFHZAI-PGNDWZGLSA-N 1 0 293.410 3.660 50 10 in-vitro CHCARO Cc1cc(O)c(C[N@@H+]2CCc3ccccc3C2)cc1C ZINC000006208936 170182875 /nfs/dbraw/zinc/18/28/75/170182875.db2.gz NNQCJBSOBDXWNJ-UHFFFAOYSA-N 1 0 267.372 3.567 50 10 CHCARO CN(C)c1ccc(/C=C\c2ccc3ccccc3[n+]2C)cc1 ZINC000003845700 567853949 /nfs/dbraw/zinc/85/39/49/567853949.db2.gz NEOWNATTXBQULQ-UHFFFAOYSA-N 1 0 289.402 3.901 50 10 CHCARO [NH3+][C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc21 ZINC000032098966 567885425 /nfs/dbraw/zinc/88/54/25/567885425.db2.gz RCKKLKGXKJZYJL-KRWDZBQOSA-N 1 0 294.310 3.502 50 10 CHCARO C[NH+](C)CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21 ZINC000033944278 570274014 /nfs/dbraw/zinc/27/40/14/570274014.db2.gz GHWBJXOKAFHZAI-MJLBXUHQSA-N 1 0 293.410 3.660 50 10 in-vitro CHCARO Cc1cc2n(c1C[NH+]1CCCCC1)CCn1c(C)ccc1-2 ZINC000000509208 570284165 /nfs/dbraw/zinc/28/41/65/570284165.db2.gz BAOFKHFGYMOQPA-UHFFFAOYSA-N 1 0 283.419 3.573 50 10 CHCARO CC(C)([NH2+]Cc1ccc2c(c1)CCO2)c1ccccc1 ZINC000057994443 1120999839 /nfs/dbraw/zinc/99/98/39/1120999839.db2.gz GCKKVJHYRQMTEW-UHFFFAOYSA-N 1 0 267.372 3.646 50 10 CHCARO CN(C)c1ccc(/C=C\c2c[n+](C)cc3ccccc23)cc1 ZINC000211172958 1121730572 /nfs/dbraw/zinc/73/05/72/1121730572.db2.gz JDHLJADSQOHACH-FLIBITNWSA-N 1 0 289.402 3.901 50 10 CHCARO CCN(CC)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000004980632 170048416 /nfs/dbraw/zinc/04/84/16/170048416.db2.gz CFJBKBOHFCEMOZ-UHFFFAOYSA-N 1 0 260.425 3.909 50 10 CHCARO Oc1ccc(Cc2ccccc2)cc1C[NH+]1CCCCC1 ZINC000096026542 567138779 /nfs/dbraw/zinc/13/87/79/567138779.db2.gz JFCAQHJAOJDLBW-UHFFFAOYSA-N 1 0 281.399 3.969 50 10 CHCARO CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21 ZINC000000423332 567829935 /nfs/dbraw/zinc/82/99/35/567829935.db2.gz BTUKXUOJPKBPIP-UHFFFAOYSA-N 1 0 281.359 3.677 50 10 aggregator CHCARO C[NH+](C)CC/C=C1\c2ccccc2C[C@H](O)c2ccccc21 ZINC000001481952 567881094 /nfs/dbraw/zinc/88/10/94/567881094.db2.gz GHWBJXOKAFHZAI-KZFLWGQDSA-N 1 0 293.410 3.660 50 10 endogenous,world CHCARO Cc1ccc(OCC[N@@H+](C)Cc2ccccc2O)c(C)c1 ZINC000055108324 570240439 /nfs/dbraw/zinc/24/04/39/570240439.db2.gz VIGCIEQWXVSCFE-UHFFFAOYSA-N 1 0 285.387 3.520 50 10 CHCARO CCN1C=CC(=Cc2ccc3ccc(C)cc3[n+]2C)C=C1 ZINC000003656514 1121030055 /nfs/dbraw/zinc/03/00/55/1121030055.db2.gz WVJVCGLAXVHBIJ-UHFFFAOYSA-N 1 0 277.391 3.719 50 10 CHCARO COc1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1C ZINC000000183460 169567118 /nfs/dbraw/zinc/56/71/18/169567118.db2.gz DYYZXMILKXRLFX-UHFFFAOYSA-N 1 0 285.431 3.918 50 10 CHCARO COc1cccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)c1O ZINC000022023196 256874425 /nfs/dbraw/zinc/87/44/25/256874425.db2.gz FXIRDCQKVPVYIE-INIZCTEOSA-N 1 0 298.386 3.523 50 10 CHCARO COc1ccc2ccc(O)c(C[NH+]3CCCCC3)c2c1 ZINC000006985696 170260343 /nfs/dbraw/zinc/26/03/43/170260343.db2.gz YOOQBXDANCYCLB-UHFFFAOYSA-N 1 0 271.360 3.540 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+][C@@H]1CCc2ccccc21 ZINC000020129861 171018787 /nfs/dbraw/zinc/01/87/87/171018787.db2.gz XUKFJKXITKLTIX-OAHLLOKOSA-N 1 0 273.763 3.823 50 10 CHCARO CCOc1cccc(C[NH2+]Cc2ccc(Cl)cc2)c1O ZINC000020209699 171073217 /nfs/dbraw/zinc/07/32/17/171073217.db2.gz MHKVJWHSXCJQJB-UHFFFAOYSA-N 1 0 291.778 3.734 50 10 CHCARO CCN(CC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000000388526 326791713 /nfs/dbraw/zinc/79/17/13/326791713.db2.gz YCCVVPMYSGPISC-UHFFFAOYSA-N 1 0 267.396 3.528 50 10 in-vitro CHCARO Oc1ccccc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000084857706 567917186 /nfs/dbraw/zinc/91/71/86/567917186.db2.gz HKQVTPBVLADEJE-UHFFFAOYSA-N 1 0 281.399 3.847 50 10 CHCARO CC(C)[C@@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000036967324 567009589 /nfs/dbraw/zinc/00/95/89/567009589.db2.gz COMLYFGIZNACNL-QGZVFWFLSA-N 1 0 255.361 3.879 50 10 CHCARO O=C(c1ccccc1Cl)[n+]1csc2ccccc21 ZINC000000405808 567829619 /nfs/dbraw/zinc/82/96/19/567829619.db2.gz JMKHBGSPRUUBQD-UHFFFAOYSA-N 1 0 274.752 3.531 50 10 CHCARO CC[N@H+](Cc1ccccc1)Cc1ccc(N(C)C)cc1 ZINC000000277682 567935849 /nfs/dbraw/zinc/93/58/49/567935849.db2.gz LHRAJCWJOXUXSX-UHFFFAOYSA-N 1 0 268.404 3.775 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+]Cc1cccc(Cl)c1 ZINC000040477044 174282914 /nfs/dbraw/zinc/28/29/14/174282914.db2.gz GFYYYFAFDRTOKG-UHFFFAOYSA-N 1 0 282.170 3.989 50 10 CHCARO CCC(=O)Nc1ccc([C@@H](C)[NH2+]Cc2ccccc2O)cc1 ZINC000058440378 567178180 /nfs/dbraw/zinc/17/81/80/567178180.db2.gz WQGDDNHCKYUWRV-CYBMUJFWSA-N 1 0 298.386 3.592 50 10 CHCARO Oc1ccccc1C[NH2+]CC12CC3CC(CC(C3)C1)C2 ZINC000004310793 567194913 /nfs/dbraw/zinc/19/49/13/567194913.db2.gz PHHQJRNBHFUTSH-UHFFFAOYSA-N 1 0 271.404 3.698 50 10 CHCARO CCN(CC)c1ccc(C[NH2+]Cc2cccs2)cc1 ZINC000000360464 567826605 /nfs/dbraw/zinc/82/66/05/567826605.db2.gz NJYATSAMUKBJGQ-UHFFFAOYSA-N 1 0 274.433 3.884 50 10 CHCARO Cc1[nH+]c2cc(NCc3ccc(N(C)C)cc3)ccc2n1C ZINC000000170079 567924471 /nfs/dbraw/zinc/92/44/71/567924471.db2.gz KXGOMZSMLSLZSM-UHFFFAOYSA-N 1 0 294.402 3.560 50 10 CHCARO CC[C@H]([NH2+]Cc1cc(C(C)C)no1)c1ccccc1O ZINC000155844439 188230607 /nfs/dbraw/zinc/23/06/07/188230607.db2.gz LJVLLRYTHWZGBM-AWEZNQCLSA-N 1 0 274.364 3.745 50 10 CHCARO C[C@@H]([NH2+]Cc1ccccc1)c1cc(Cl)ccc1O ZINC000004182900 567855868 /nfs/dbraw/zinc/85/58/68/567855868.db2.gz WRZDLRLFAQCKBJ-LLVKDONJSA-N 1 0 261.752 3.896 50 10 CHCARO [NH3+][C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc21 ZINC000032098967 567885631 /nfs/dbraw/zinc/88/56/31/567885631.db2.gz RCKKLKGXKJZYJL-QGZVFWFLSA-N 1 0 294.310 3.502 50 10 CHCARO COc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1C ZINC000002900278 169843056 /nfs/dbraw/zinc/84/30/56/169843056.db2.gz VNRILYWFZQRMQK-UHFFFAOYSA-N 1 0 294.398 3.817 50 10 CHCARO O=c1[nH][n+](-c2ccc(Cl)cc2Cl)cc2ccccc21 ZINC000008762869 170354573 /nfs/dbraw/zinc/35/45/73/170354573.db2.gz KQCKIHATEJZECF-UHFFFAOYSA-O 1 0 292.145 3.524 50 10 CHCARO CN(C)c1ccc(/C=C/C[NH+]2CCCCCC2)cc1 ZINC000000216342 567822456 /nfs/dbraw/zinc/82/24/56/567822456.db2.gz SYZIUKLETLHRKD-BQYQJAHWSA-N 1 0 258.409 3.642 50 10 CHCARO C[C@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2O)C1 ZINC000015006615 567869741 /nfs/dbraw/zinc/86/97/41/567869741.db2.gz YOHNHXIJRQUGBU-AWEZNQCLSA-N 1 0 282.387 3.686 50 10 CHCARO C[C@H]([NH2+]Cc1cc(Cl)ccc1O)c1ccccc1 ZINC000019878490 567879499 /nfs/dbraw/zinc/87/94/99/567879499.db2.gz WDUJPVMFWHEUPC-NSHDSACASA-N 1 0 261.752 3.896 50 10 CHCARO C[C@@H]([NH2+]Cc1cc(Cl)ccc1O)c1ccccc1 ZINC000019878488 567879601 /nfs/dbraw/zinc/87/96/01/567879601.db2.gz WDUJPVMFWHEUPC-LLVKDONJSA-N 1 0 261.752 3.896 50 10 CHCARO Cc1ccc([C@@H]([NH3+])c2c(O)ccc3ccccc32)cc1 ZINC000032098978 567885383 /nfs/dbraw/zinc/88/53/83/567885383.db2.gz WOXKSBPHXSAUAJ-GOSISDBHSA-N 1 0 263.340 3.902 50 10 CHCARO [NH3+][C@H](c1ccc(F)cc1)c1c(O)ccc2ccccc21 ZINC000032098977 567885605 /nfs/dbraw/zinc/88/56/05/567885605.db2.gz DAZXLXCTCBZKGX-QGZVFWFLSA-N 1 0 267.303 3.733 50 10 CHCARO CCCN1CCCc2cc(C[NH2+]C3CCCC3)ccc21 ZINC000032919785 567886351 /nfs/dbraw/zinc/88/63/51/567886351.db2.gz HNLGHKXVALEYGX-UHFFFAOYSA-N 1 0 272.436 3.881 50 10 CHCARO C[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000032919799 567886357 /nfs/dbraw/zinc/88/63/57/567886357.db2.gz RWEZLJIYECUTNZ-YOEHRIQHSA-N 1 0 272.436 3.737 50 10 CHCARO C[C@@H]1C[C@@H](C)C[NH+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000004980585 1120935741 /nfs/dbraw/zinc/93/57/41/1120935741.db2.gz KINJPXKQTQOCHR-DOOVEFGSSA-N 1 0 272.436 3.744 50 10 CHCARO C[C@H](Nc1ccc2c(c1)C[N@@H+](C)C2)c1cc(F)ccc1O ZINC000095939160 185035245 /nfs/dbraw/zinc/03/52/45/185035245.db2.gz DFGHBSOYBDBDAT-NSHDSACASA-N 1 0 286.350 3.650 50 10 CHCARO COc1ccccc1N[N+](=O)c1ccccc1OC ZINC000256225256 190006256 /nfs/dbraw/zinc/00/62/56/190006256.db2.gz KVJYJSHGAOIUAH-UHFFFAOYSA-N 1 0 258.277 3.630 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+]Cc1cc(F)cc(F)c1 ZINC000040477043 174282627 /nfs/dbraw/zinc/28/26/27/174282627.db2.gz UYVLUCNNMAKCSB-UHFFFAOYSA-N 1 0 283.705 3.614 50 10 CHCARO COc1ccc([C@@H](C)[NH2+]Cc2cc(Cl)ccc2O)cc1 ZINC000040477058 174283074 /nfs/dbraw/zinc/28/30/74/174283074.db2.gz VLRZSQMWFMECCZ-LLVKDONJSA-N 1 0 291.778 3.905 50 10 CHCARO C[C@@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2O)C1 ZINC000015006613 567870032 /nfs/dbraw/zinc/87/00/32/567870032.db2.gz YOHNHXIJRQUGBU-CQSZACIVSA-N 1 0 282.387 3.686 50 10 CHCARO CCOc1ccc(C[NH2+][C@@H](C)C2=CCCCC2)cc1CO ZINC000952979283 615511171 /nfs/dbraw/zinc/51/11/71/615511171.db2.gz MGAKYQMSKTXQHI-AWEZNQCLSA-N 1 0 289.419 3.556 50 10 CHCARO C[C@H]([NH2+]Cc1ccccc1)c1cc(Cl)ccc1O ZINC000004182899 169941630 /nfs/dbraw/zinc/94/16/30/169941630.db2.gz WRZDLRLFAQCKBJ-NSHDSACASA-N 1 0 261.752 3.896 50 10 CHCARO CCN(CC)c1ccc(C[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000006869701 170251359 /nfs/dbraw/zinc/25/13/59/170251359.db2.gz SVUFGXYDOUBOFK-UHFFFAOYSA-N 1 0 298.430 3.831 50 10 CHCARO Oc1ccc(Cl)cc1C[NH2+]Cc1ccc(F)cc1F ZINC000040477042 174282930 /nfs/dbraw/zinc/28/29/30/174282930.db2.gz ODPXXSAAYTUDBQ-UHFFFAOYSA-N 1 0 283.705 3.614 50 10 CHCARO Cc1cc(C[NH+](C)C)c(O)c(C2(C)CCCCC2)c1 ZINC000000109660 534165490 /nfs/dbraw/zinc/16/54/90/534165490.db2.gz MNMBYGSLWJITRQ-UHFFFAOYSA-N 1 0 261.409 3.984 50 10 CHCARO C[C@H]1CCCC[N@@H+]1C/C=C/c1ccc(N(C)C)cc1 ZINC000003680997 567853344 /nfs/dbraw/zinc/85/33/44/567853344.db2.gz RPNAZPOCCYINHZ-VFADXPBXSA-N 1 0 258.409 3.640 50 10 CHCARO CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)cc1 ZINC000004054215 567854893 /nfs/dbraw/zinc/85/48/93/567854893.db2.gz BOXNHJXFMYFAFC-UHFFFAOYSA-N 1 0 267.396 3.528 50 10 CHCARO CCOc1cccc(C[NH2+][C@H](C)c2ccccc2)c1O ZINC000019878311 567879769 /nfs/dbraw/zinc/87/97/69/567879769.db2.gz XTCVGLGZCBBRJV-CYBMUJFWSA-N 1 0 271.360 3.642 50 10 CHCARO Oc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1 ZINC000000285494 567926222 /nfs/dbraw/zinc/92/62/22/567926222.db2.gz CICSCGMRUIMBNF-UHFFFAOYSA-N 1 0 273.723 3.534 50 10 CHCARO CC1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000000210923 567935597 /nfs/dbraw/zinc/93/55/97/567935597.db2.gz LFRISHBOHIWJNJ-UHFFFAOYSA-N 1 0 255.361 3.777 50 10 CHCARO C[C@H]1C[C@H](C)C[NH+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000004007789 1120289062 /nfs/dbraw/zinc/28/90/62/1120289062.db2.gz KINJPXKQTQOCHR-DKLOGILVSA-N 1 0 272.436 3.744 50 10 CHCARO Cc1cc(C[N+](C)(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000006831106 170247760 /nfs/dbraw/zinc/24/77/60/170247760.db2.gz MMRSSXANRHUVPP-UHFFFAOYSA-N 1 0 277.819 3.954 50 10 CHCARO CCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 ZINC000138400263 567212830 /nfs/dbraw/zinc/21/28/30/567212830.db2.gz JABNGYUFSTVLBO-UHFFFAOYSA-N 1 0 267.396 3.621 50 10 CHCARO Cc1cc(C[NH3+])c(C)n1-c1ccc(F)c(C(F)(F)F)c1 ZINC000034936149 567889085 /nfs/dbraw/zinc/88/90/85/567889085.db2.gz RXJCPSNETYLTGZ-UHFFFAOYSA-N 1 0 286.272 3.711 50 10 CHCARO