smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)C[N@@H+](C)C[C@H]2c1ccc(F)c(F)c1 ZINC000095564213 185010415 /nfs/dbraw/zinc/01/04/15/185010415.db2.gz WUPUWAHXLJUMFK-HNNXBMFYSA-N 1 1 273.326 3.851 1 0 CHAFMO CCCC[N@@H+](CCC)[C@H]1CCc2c(O)cccc2C1 ZINC000169329499 188659022 /nfs/dbraw/zinc/65/90/22/188659022.db2.gz DYWAGRSIZYRAAF-HNNXBMFYSA-N 1 1 261.409 3.762 1 0 CHAFMO CC[C@@H]1C[C@@H]2CC[N@H+]1[C@H]([C@@H](O)c1ccnc3ccccc31)C2 ZINC000005138669 170070033 /nfs/dbraw/zinc/07/00/33/170070033.db2.gz YGSPYMMGHMAUNZ-FTUNRGFVSA-N 1 1 296.414 3.531 1 0 CHAFMO CCC[N@H+]1C[C@H](C)C[C@@H]2c3cc(O)ccc3CC[C@H]21 ZINC000028010181 171544456 /nfs/dbraw/zinc/54/44/56/171544456.db2.gz UNYMVKLXEJXUAW-CSMYWGQOSA-N 1 1 259.393 3.542 1 0 CHAFMO Cc1ccccc1-c1nc(C[N@@H+]2CCC[C@H]2C)co1 ZINC000072182028 176335025 /nfs/dbraw/zinc/33/50/25/176335025.db2.gz IXARLFTZARDRFD-CYBMUJFWSA-N 1 1 256.349 3.634 1 0 CHAFMO CC(C)=CC[N@H+]1[C@H](C)c2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@H]1C ZINC000049112813 519430792 /nfs/dbraw/zinc/43/07/92/519430792.db2.gz WCYMGZLIZILJBZ-HZSPNIEDSA-N 1 1 299.418 3.622 1 0 CHAFMO C[N@H+]1CC[C@@H]2c3ccccc3C(c3ccccc3)=C2C1 ZINC000005966641 170163532 /nfs/dbraw/zinc/16/35/32/170163532.db2.gz BLHVBCNLGBEOEO-MRXNPFEDSA-N 1 1 261.368 3.921 1 0 CHAFMO CCn1c2ccccc2c2n[nH+]c(N)c(-c3ccccc3)c21 ZINC000013580562 170565199 /nfs/dbraw/zinc/56/51/99/170565199.db2.gz KOMPIQYPXFYNRB-UHFFFAOYSA-N 1 1 288.354 3.854 1 0 CHAFMO CCCC[C@H]1[C@@H](OC(C)=O)CCC[C@@]12CCCC[N@H+]2C ZINC000027996406 171543153 /nfs/dbraw/zinc/54/31/53/171543153.db2.gz OJSSCPOHINXUMF-ULQDDVLXSA-N 1 1 281.440 3.763 1 0 CHAFMO Cc1ccc([C@H](O)C[C@H]2c3ccccc3C[N@@H+]2C)cc1 ZINC000072104837 176316015 /nfs/dbraw/zinc/31/60/15/176316015.db2.gz MMJRHSLJFLGUJR-ZWKOTPCHSA-N 1 1 267.372 3.605 1 0 CHAFMO COc1ccccc1CCn1c[nH+]c(C)c1CC(C)C ZINC000095565651 185010536 /nfs/dbraw/zinc/01/05/36/185010536.db2.gz GUZWJUCSKSNOCZ-UHFFFAOYSA-N 1 1 272.392 3.641 3 0 CHAFMO C[N@H+]1CCCC[C@H]1CCC1(C)SCCCS1 ZINC000013554205 170561268 /nfs/dbraw/zinc/56/12/68/170561268.db2.gz ZJGMEXGDMRYOHD-LBPRGKRZSA-N 1 1 259.484 3.837 1 0 CHAFMO C[N@@H+]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1 ZINC000038600044 174149334 /nfs/dbraw/zinc/14/93/34/174149334.db2.gz UIVAIANIXTWVHO-MRXNPFEDSA-N 1 1 257.764 3.917 1 0 CHAFMO CCCC[N@@H+](CC)Cc1coc(-c2cccc(OC)c2)n1 ZINC000072173279 176333552 /nfs/dbraw/zinc/33/35/52/176333552.db2.gz POQNPUUQYZBKFE-UHFFFAOYSA-N 1 1 288.391 3.972 1 0 CHAFMO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C ZINC000006486997 170205549 /nfs/dbraw/zinc/20/55/49/170205549.db2.gz VXGOAJJEESHRSD-MRXNPFEDSA-N 1 1 299.418 3.548 1 0 CHAFMO COc1cccc([C@@H]2C[N@H+]3CCC[C@@H]3c3ccccc32)c1 ZINC000029236276 171591427 /nfs/dbraw/zinc/59/14/27/171591427.db2.gz OEPKGOMILUXZKW-RBUKOAKNSA-N 1 1 279.383 3.978 1 0 CHAFMO COc1ccc2c(c1)CC[N@H+](C)[C@@H]2Cc1ccccc1C ZINC000045354091 175362220 /nfs/dbraw/zinc/36/22/20/175362220.db2.gz JVAVTGGGYFPSIB-LJQANCHMSA-N 1 1 281.399 3.775 1 0 CHAFMO CC(C)[N@@H+](C)Cc1coc(-c2ccccc2Cl)n1 ZINC000072179858 176334728 /nfs/dbraw/zinc/33/47/28/176334728.db2.gz XEZSFMIUPRCZFQ-UHFFFAOYSA-N 1 1 264.756 3.835 1 0 CHAFMO Fc1ccc(COc2ccc3c(c2)CCc2[nH+]ccn2-3)cc1 ZINC000095596690 185015212 /nfs/dbraw/zinc/01/52/12/185015212.db2.gz MAMGOLGQPOLLME-UHFFFAOYSA-N 1 1 294.329 3.689 1 0 CHAFMO CC[C@@]12CCC[N@H+]3CC[C@H]4c5ccccc5N(C(=O)CC1)[C@]432 ZINC000096905608 185127944 /nfs/dbraw/zinc/12/79/44/185127944.db2.gz BUDRLZGHZYGRIQ-IPELMVKDSA-N 1 1 296.414 3.503 1 0 CHAFMO O[C@H]1CCCC[C@@H]1[N@@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2 ZINC000013766687 170591005 /nfs/dbraw/zinc/59/10/05/170591005.db2.gz LITALOXXZWFTOC-JEQQUTEPSA-N 1 1 285.431 3.701 1 0 CHAFMO C[N@H+]1Cc2ccccc2[C@@H]1C[C@H](O)c1ccc(Cl)cc1 ZINC000072104683 176315952 /nfs/dbraw/zinc/31/59/52/176315952.db2.gz BMLQELLYLGOYHU-IRXDYDNUSA-N 1 1 287.790 3.950 1 0 CHAFMO Cc1ccccc1-c1nc(C[N@@H+]2CCC[C@@H]2C)co1 ZINC000072182027 176335137 /nfs/dbraw/zinc/33/51/37/176335137.db2.gz IXARLFTZARDRFD-ZDUSSCGKSA-N 1 1 256.349 3.634 1 0 CHAFMO CC[C@@]12CCC[N@H+]3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32 ZINC000038190826 571753208 /nfs/dbraw/zinc/75/32/08/571753208.db2.gz YAAIPCQYJYPITK-NCXUSEDFSA-N 1 1 282.431 3.777 1 0 endogenous,in-man CHAFMO CCc1[nH+]cn(CCc2ccccc2OC)c1C(C)C ZINC000095565770 185010129 /nfs/dbraw/zinc/01/01/29/185010129.db2.gz RWIGYTNZHXDGKG-UHFFFAOYSA-N 1 1 272.392 3.820 3 0 CHAFMO C[N@H+]1CC=CC[C@@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095580836 185011446 /nfs/dbraw/zinc/01/14/46/185011446.db2.gz NTSBDQLGAZMMFC-LLVKDONJSA-N 1 1 256.176 3.969 1 0 CHAFMO Cc1ccccc1NC(=O)[C@@H]1CCC[N@H+]1C1CCCCC1 ZINC000096927492 185131040 /nfs/dbraw/zinc/13/10/40/185131040.db2.gz ABZSBKWRBWLSFQ-KRWDZBQOSA-N 1 1 286.419 3.731 1 0 CHAFMO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CC[N@H+]2C ZINC000003610383 169901803 /nfs/dbraw/zinc/90/18/03/169901803.db2.gz AUNUENZTLHCVBC-UAOJZALGSA-N 1 1 293.410 3.575 1 0 CHAFMO O[C@@]1(c2ccc(C(F)(F)F)cc2)CC[N@H+]2CCCC[C@@H]2C1 ZINC000006093237 170175584 /nfs/dbraw/zinc/17/55/84/170175584.db2.gz SEWOUMHWEWDIHT-CABCVRRESA-N 1 1 299.336 3.541 1 0 CHAFMO Cc1ccc([C@H]2C[N@H+](C)Cc3ccccc32)cc1F ZINC000038393014 174140866 /nfs/dbraw/zinc/14/08/66/174140866.db2.gz LZYIBOJIMRPXNJ-MRXNPFEDSA-N 1 1 255.336 3.711 1 0 CHAFMO C[N@@H+]([C@@H]1CC(=O)c2ccccc21)[C@@H]1CCc2ccccc2C1 ZINC000045314825 175357456 /nfs/dbraw/zinc/35/74/56/175357456.db2.gz JDSSYTXEXBCUIC-VQIMIIECSA-N 1 1 291.394 3.803 1 0 CHAFMO CCc1[nH+]ccn1Cc1coc(-c2ccccc2Cl)n1 ZINC000072181883 176335220 /nfs/dbraw/zinc/33/52/20/176335220.db2.gz BIXDUXVVHGKVAE-UHFFFAOYSA-N 1 1 287.750 3.802 1 0 CHAFMO CCCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927488 185131073 /nfs/dbraw/zinc/13/10/73/185131073.db2.gz ZVJMDVXJOBEMJR-MRXNPFEDSA-N 1 1 274.408 3.588 1 0 CHAFMO Nc1ccc([C@H]2C[N@H+]3CCC[C@H]3c3ccccc32)cc1 ZINC000005162725 170072619 /nfs/dbraw/zinc/07/26/19/170072619.db2.gz YFRXDBYFLJJYEW-MSOLQXFVSA-N 1 1 264.372 3.551 1 0 CHAFMO CCC[N@H+]1C[C@H](CSC)C[C@H](c2cccc(O)c2)C1 ZINC000005834006 170145664 /nfs/dbraw/zinc/14/56/64/170145664.db2.gz SPUJNUMTARGTRY-HIFRSBDPSA-N 1 1 279.449 3.571 1 0 CHAFMO Cc1ccc2c(c1)C[N@@H+](C)C[C@H]2c1cc(F)cc(F)c1 ZINC000095558513 185009222 /nfs/dbraw/zinc/00/92/22/185009222.db2.gz TWJQHLGFNXDIDH-KRWDZBQOSA-N 1 1 273.326 3.851 1 0 CHAFMO Fc1cccc(COc2ccc3c(c2)CCc2[nH+]ccn2-3)c1 ZINC000095593343 185013759 /nfs/dbraw/zinc/01/37/59/185013759.db2.gz KATNTWDQUPNPJU-UHFFFAOYSA-N 1 1 294.329 3.689 1 0 CHAFMO Cc1ccccc1NC(=O)[C@H]1CCC[N@H+]1C1CCCCC1 ZINC000096927493 185131602 /nfs/dbraw/zinc/13/16/02/185131602.db2.gz ABZSBKWRBWLSFQ-QGZVFWFLSA-N 1 1 286.419 3.731 1 0 CHAFMO CNc1ccc2c(c1)[C@@]1(C)c3ccccc3[C@@H](C2)[N@H+]1C ZINC000005596353 170117658 /nfs/dbraw/zinc/11/76/58/170117658.db2.gz HSNWLFCNURQKRT-QZTJIDSGSA-N 1 1 264.372 3.534 1 0 CHAFMO C[N@H+]1CC[C@]2(C)c3c(O)cccc3C[C@@H]3CCC[C@@H]1[C@]32C ZINC000006482516 170204894 /nfs/dbraw/zinc/20/48/94/170204894.db2.gz MSJWJAZPACSQKQ-WLWJZTKJSA-N 1 1 285.431 3.717 1 0 CHAFMO Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)[N@H+](CC1CC1)CC3 ZINC000006567524 170214384 /nfs/dbraw/zinc/21/43/84/170214384.db2.gz NLBUEDSBXVNAPB-MISYRCLQSA-N 1 1 297.442 3.861 1 0 in-vitro CHAFMO Cc1nc2cc(C[N@H+]3CCC[C@H]3c3ccccn3)ccc2[nH]1 ZINC000020637957 171268515 /nfs/dbraw/zinc/26/85/15/171268515.db2.gz ZIFHWDBIXBPEEX-SFHVURJKSA-N 1 1 292.386 3.603 1 0 CHAFMO Cc1nc2ccc(C[N@@H+]3CCC[C@H]3c3ccccn3)cc2[nH]1 ZINC000020637957 171268516 /nfs/dbraw/zinc/26/85/16/171268516.db2.gz ZIFHWDBIXBPEEX-SFHVURJKSA-N 1 1 292.386 3.603 1 0 CHAFMO Cc1nc2ccc(C[N@H+]3CCC[C@H]3c3ccccn3)cc2[nH]1 ZINC000020637957 171268517 /nfs/dbraw/zinc/26/85/17/171268517.db2.gz ZIFHWDBIXBPEEX-SFHVURJKSA-N 1 1 292.386 3.603 1 0 CHAFMO C[N@H+]1CC[C@H]2[C@@H](C1)c1ccccc1N2/C=C/c1ccccc1 ZINC000045336454 175361003 /nfs/dbraw/zinc/36/10/03/175361003.db2.gz IESQFAFNQAYROM-SZNDVJGKSA-N 1 1 290.410 3.965 1 0 CHAFMO COc1ccc2c(c1)CC[N@H+](C)[C@H]2Cc1ccccc1C ZINC000045354094 175361953 /nfs/dbraw/zinc/36/19/53/175361953.db2.gz JVAVTGGGYFPSIB-IBGZPJMESA-N 1 1 281.399 3.775 1 0 CHAFMO CCCCC[C@H](C)[NH2+]Cc1noc(-c2ccccc2)n1 ZINC000072101816 176315860 /nfs/dbraw/zinc/31/58/60/176315860.db2.gz XMNZHLOONQQOFE-ZDUSSCGKSA-N 1 1 273.380 3.795 1 0 CHAFMO Clc1ccccc1-c1nc(C[N@H+]2CC=CCC2)co1 ZINC000072184216 176335086 /nfs/dbraw/zinc/33/50/86/176335086.db2.gz VOSPURYBDWUVHY-UHFFFAOYSA-N 1 1 274.751 3.757 1 0 CHAFMO Clc1ccccc1-c1nc(C[N@@H+]2CC=CCC2)co1 ZINC000072184216 176335088 /nfs/dbraw/zinc/33/50/88/176335088.db2.gz VOSPURYBDWUVHY-UHFFFAOYSA-N 1 1 274.751 3.757 1 0 CHAFMO CCCC[C@@H]1CNCC[N@@H+]1CCc1cccc2ccccc21 ZINC000061711150 521115143 /nfs/dbraw/zinc/11/51/43/521115143.db2.gz JJSOBWTWTRCBJL-LJQANCHMSA-N 1 1 296.458 3.846 3 0 CHAFMO CCCC[C@@H]1CNCC[N@H+]1CCc1cccc2ccccc21 ZINC000061711150 521115151 /nfs/dbraw/zinc/11/51/51/521115151.db2.gz JJSOBWTWTRCBJL-LJQANCHMSA-N 1 1 296.458 3.846 3 0 CHAFMO C[N@H+]1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1 ZINC000049110451 524002698 /nfs/dbraw/zinc/00/26/98/524002698.db2.gz IIKPRPQRMUVZMA-UHFFFAOYSA-N 1 1 276.383 3.747 1 0 CHAFMO COc1ccc2c(c1)C[N@H+](C)C[C@H]2c1cccc(C)c1 ZINC000095562506 185009235 /nfs/dbraw/zinc/00/92/35/185009235.db2.gz KYUYTLMYZDCTDV-SFHVURJKSA-N 1 1 267.372 3.581 1 0 CHAFMO CCOc1ccc2c(c1)C[N@H+](C)C[C@H]2c1ccccc1 ZINC000095559573 185009239 /nfs/dbraw/zinc/00/92/39/185009239.db2.gz PUZGOXIAHPOFIX-SFHVURJKSA-N 1 1 267.372 3.663 1 0 CHAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=S)n(c32)C[C@@H]1C ZINC000005503587 170105439 /nfs/dbraw/zinc/10/54/39/170105439.db2.gz WTTIBCHOELPGFK-LBPRGKRZSA-N 1 1 287.432 3.869 1 0 CHAFMO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=S)n(c32)C[C@@H]1C ZINC000005503587 170105441 /nfs/dbraw/zinc/10/54/41/170105441.db2.gz WTTIBCHOELPGFK-LBPRGKRZSA-N 1 1 287.432 3.869 1 0 CHAFMO C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(c1ccccc1)CC[N@H+]2C ZINC000005752354 170137136 /nfs/dbraw/zinc/13/71/36/170137136.db2.gz AUNUENZTLHCVBC-VHKYSDTDSA-N 1 1 293.410 3.575 1 0 CHAFMO COc1ccc2c(c1)CCC[N@H+](C)Cc1ccccc1C2 ZINC000045348487 175361688 /nfs/dbraw/zinc/36/16/88/175361688.db2.gz SDRGVAOUBSYRSJ-UHFFFAOYSA-N 1 1 281.399 3.664 1 0 CHAFMO CC(C)(C)[N@@H+](CCC(=O)c1ccncc1)Cc1ccccc1 ZINC000045384417 175371020 /nfs/dbraw/zinc/37/10/20/175371020.db2.gz FFONSRJINLSXHG-UHFFFAOYSA-N 1 1 296.414 3.955 1 0 CHAFMO C[N@H+]1Cc2ccccc2[C@H]1C[C@H](O)c1ccc(Cl)cc1 ZINC000072105020 176316067 /nfs/dbraw/zinc/31/60/67/176316067.db2.gz BMLQELLYLGOYHU-SJORKVTESA-N 1 1 287.790 3.950 1 0 CHAFMO C[N@H+]1Cc2ccccc2[C@@H]1C[C@@H](O)c1ccc(Cl)cc1 ZINC000072105148 176316355 /nfs/dbraw/zinc/31/63/55/176316355.db2.gz BMLQELLYLGOYHU-DLBZAZTESA-N 1 1 287.790 3.950 1 0 CHAFMO Cc1ccc(COc2ccc3c(c2)CCc2[nH+]ccn2-3)cc1 ZINC000095594615 185014535 /nfs/dbraw/zinc/01/45/35/185014535.db2.gz FMUSHXREOXXSPQ-UHFFFAOYSA-N 1 1 290.366 3.858 1 0 CHAFMO C[N@H+]1CC[C@]2(C)c3ccc(O)cc3C[C@@H]3CCC[C@@H]1[C@]32C ZINC000006482521 170204990 /nfs/dbraw/zinc/20/49/90/170204990.db2.gz JOMWFIDLECFQFC-PIKADFDJSA-N 1 1 285.431 3.717 1 0 CHAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3sc(C)cc32)cc1 ZINC000038157532 174134636 /nfs/dbraw/zinc/13/46/36/174134636.db2.gz IBPZZHHNDGKYBF-OAHLLOKOSA-N 1 1 273.401 3.642 1 0 CHAFMO CCc1cc(OC)ccc1[C@@H]1Cc2ccccc2C[N@H+]1C ZINC000045350007 175361780 /nfs/dbraw/zinc/36/17/80/175361780.db2.gz KTAAQEHLGMUIRW-IBGZPJMESA-N 1 1 281.399 3.987 1 0 CHAFMO Cn1c2cc[nH+]cc2c2cc(C(=O)c3ccccc3)ccc21 ZINC000071316993 176122107 /nfs/dbraw/zinc/12/21/07/176122107.db2.gz OKXCQQXMFMUACT-UHFFFAOYSA-N 1 1 286.334 3.958 1 0 CHAFMO CCCCC[C@@H](C)[NH2+]Cc1noc(-c2ccccc2)n1 ZINC000072101815 176316050 /nfs/dbraw/zinc/31/60/50/176316050.db2.gz XMNZHLOONQQOFE-CYBMUJFWSA-N 1 1 273.380 3.795 1 0 CHAFMO COc1cc(OC)cc(-c2cc3cc(C)ccc3c(N)[nH+]2)c1 ZINC000058575723 522837599 /nfs/dbraw/zinc/83/75/99/522837599.db2.gz LYJKIYBBDJJDHR-UHFFFAOYSA-N 1 1 294.354 3.810 1 0 CHAFMO CCOc1ccc2c(c1)C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000095559572 185009229 /nfs/dbraw/zinc/00/92/29/185009229.db2.gz PUZGOXIAHPOFIX-GOSISDBHSA-N 1 1 267.372 3.663 1 0 CHAFMO CC[C@@]12CCC[N@@H+]3CCc4c5ccccc5n(c4[C@@H]31)[C@H](O)C2 ZINC000005651350 170124073 /nfs/dbraw/zinc/12/40/73/170124073.db2.gz HONLKDDLTAZVQV-QRQLOZEOSA-N 1 1 296.414 3.625 1 0 CHAFMO CC[C@@]12CCC[N@H+]3CCc4c5ccccc5n(c4[C@@H]31)[C@H](O)C2 ZINC000005651350 170124075 /nfs/dbraw/zinc/12/40/75/170124075.db2.gz HONLKDDLTAZVQV-QRQLOZEOSA-N 1 1 296.414 3.625 1 0 CHAFMO COc1ccc2c(c1)[C@H]1CCC[N@@H+]1C[C@H]2c1ccccc1 ZINC000029231235 171590452 /nfs/dbraw/zinc/59/04/52/171590452.db2.gz YDMNMWIUPFFTAH-RBUKOAKNSA-N 1 1 279.383 3.978 1 0 CHAFMO COc1ccc([C@@H]2C[N@@H+](C)Cc3sc(C)cc32)cc1 ZINC000038157533 174134492 /nfs/dbraw/zinc/13/44/92/174134492.db2.gz IBPZZHHNDGKYBF-HNNXBMFYSA-N 1 1 273.401 3.642 1 0 CHAFMO Cc1ccc([C@@H]2C[N@H+](C)Cc3ccccc32)cc1F ZINC000038393013 174141104 /nfs/dbraw/zinc/14/11/04/174141104.db2.gz LZYIBOJIMRPXNJ-INIZCTEOSA-N 1 1 255.336 3.711 1 0 CHAFMO CCCC[C@@H]1c2cc(O)c(Cl)cc2CC[N@@H+]1C ZINC000045284822 175353631 /nfs/dbraw/zinc/35/36/31/175353631.db2.gz HEPGAIWFPSKHHV-CYBMUJFWSA-N 1 1 253.773 3.765 1 0 CHAFMO COc1ccc(-c2c[nH]c(NC3CCCCC3)[nH+]2)cc1 ZINC000072113329 176318337 /nfs/dbraw/zinc/31/83/37/176318337.db2.gz WRNQHTQBWNNZBI-UHFFFAOYSA-N 1 1 271.364 3.830 1 0 CHAFMO Cc1ccc2c(c1)C[N@@H+](C)C[C@H]2c1ccc(F)cc1 ZINC000095562475 185009741 /nfs/dbraw/zinc/00/97/41/185009741.db2.gz APTVKHQLUJFYAC-KRWDZBQOSA-N 1 1 255.336 3.711 1 0 CHAFMO COc1ccc2c(c1)[C@@H]1CC[C@@H]3CC[C@@]14[C@@H]3CC[N@H+](C)[C@H]4C2 ZINC000026495264 171488177 /nfs/dbraw/zinc/48/81/77/171488177.db2.gz IMEXKGXGQAXHNG-DFYPAZAZSA-N 1 1 297.442 3.845 1 0 CHAFMO Cc1ccc2c(c1)C[N@@H+](C)C[C@H]2c1cccc(F)c1 ZINC000038393010 174141027 /nfs/dbraw/zinc/14/10/27/174141027.db2.gz QREUWDKINMWLMS-KRWDZBQOSA-N 1 1 255.336 3.711 1 0 CHAFMO C[N@H+]1CC[C@@H]2[C@@H](C1)c1ccccc1N2/C=C/c1ccccc1 ZINC000045336451 175360893 /nfs/dbraw/zinc/36/08/93/175360893.db2.gz IESQFAFNQAYROM-OUBQQWGRSA-N 1 1 290.410 3.965 1 0 CHAFMO C[N@H+]1CCCC[C@H]1C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040488570 174290099 /nfs/dbraw/zinc/29/00/99/174290099.db2.gz NOWNNISXKFTZKN-AYMQEEERSA-N 1 1 263.425 3.502 1 0 CHAFMO COc1ccc2c(c1)[C@@]13CC[C@@H](C)[C@H](C)[C@@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000040690571 174376830 /nfs/dbraw/zinc/37/68/30/174376830.db2.gz UVAMKQKDNCTETB-ALUGONPKSA-N 1 1 299.458 3.875 1 0 CHAFMO C[N@H+]1Cc2ccccc2[C@H]1C[C@@H](O)c1ccc(Cl)cc1 ZINC000072104790 176316102 /nfs/dbraw/zinc/31/61/02/176316102.db2.gz BMLQELLYLGOYHU-IAGOWNOFSA-N 1 1 287.790 3.950 1 0 CHAFMO c1coc(-c2nc(C[NH2+][C@@H]3CCc4ccccc43)co2)c1 ZINC000072173621 176333780 /nfs/dbraw/zinc/33/37/80/176333780.db2.gz INRKIPIDYMUKKA-OAHLLOKOSA-N 1 1 280.327 3.712 1 0 CHAFMO CSc1ccc(O[C@]2(C)CC[N@@H+](CC3CC3)C2)cc1 ZINC000230472418 581091091 /nfs/dbraw/zinc/09/10/91/581091091.db2.gz NBLYVOKOJMLIRY-MRXNPFEDSA-N 1 1 277.433 3.662 1 0 in-vitro CHAFMO Cc1ccc2c(c1C)C[N@@H+](C)C[C@@H]2c1ccccc1 ZINC000038392918 174140724 /nfs/dbraw/zinc/14/07/24/174140724.db2.gz KJSYAMNHDJSTMY-GOSISDBHSA-N 1 1 251.373 3.881 1 0 CHAFMO COc1ccc2c(c1)CCC[N@@H+]1Cc3ccccc3[C@H]21 ZINC000045348977 175361601 /nfs/dbraw/zinc/36/16/01/175361601.db2.gz JATYIIXSEHMITM-GOSISDBHSA-N 1 1 265.356 3.546 1 0 CHAFMO COc1ccc2c(c1)CCC[N@@H+]1Cc3ccccc3[C@@H]21 ZINC000045348980 175361815 /nfs/dbraw/zinc/36/18/15/175361815.db2.gz JATYIIXSEHMITM-SFHVURJKSA-N 1 1 265.356 3.546 1 0 CHAFMO c1coc(-c2nc(C[NH2+][C@H]3CCc4ccccc43)co2)c1 ZINC000072173620 176333875 /nfs/dbraw/zinc/33/38/75/176333875.db2.gz INRKIPIDYMUKKA-HNNXBMFYSA-N 1 1 280.327 3.712 1 0 CHAFMO Nc1ccc2[nH]c3c[nH+]c(NCc4ccccc4)cc3c2c1 ZINC000095553777 185007814 /nfs/dbraw/zinc/00/78/14/185007814.db2.gz DSMZLPRQAMOALC-UHFFFAOYSA-N 1 1 288.354 3.910 1 0 CHAFMO Cc1cccc2c1C[N@@H+](C)C[C@H]2c1ccc(F)c(F)c1 ZINC000095563392 185010408 /nfs/dbraw/zinc/01/04/08/185010408.db2.gz RUBLHLUAVCRNAN-HNNXBMFYSA-N 1 1 273.326 3.851 1 0 CHAFMO c1cn2c([nH+]1)CCc1cc(OCc3ccccc3)ccc1-2 ZINC000095597994 185015425 /nfs/dbraw/zinc/01/54/25/185015425.db2.gz OIPXLAQDPUPYSN-UHFFFAOYSA-N 1 1 276.339 3.550 1 0 CHAFMO CC(C)=CC[N@@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C ZINC000000020242 169507049 /nfs/dbraw/zinc/50/70/49/169507049.db2.gz VOKSWYLNZZRQPF-NIKGAXFTSA-N 1 1 285.431 3.883 3 0 CHAFMO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](C[C@@H](O)c1ccccc1)C2 ZINC000006596796 170217920 /nfs/dbraw/zinc/21/79/20/170217920.db2.gz QVNLIYAOGCQYRT-JZXOWHBKSA-N 1 1 273.420 3.621 1 0 CHAFMO C[N@H+]1Cc2ccc(O)cc2[C@@]12CCCCc1ccccc12 ZINC000027655519 171527903 /nfs/dbraw/zinc/52/79/03/171527903.db2.gz LYZOARALFKSOKJ-IBGZPJMESA-N 1 1 279.383 3.808 1 0 CHAFMO Cc1ccc2c(c1C)C[N@@H+](C)C[C@H]2c1ccccc1 ZINC000038392919 174140695 /nfs/dbraw/zinc/14/06/95/174140695.db2.gz KJSYAMNHDJSTMY-SFHVURJKSA-N 1 1 251.373 3.881 1 0 CHAFMO CCOc1cccc(-c2nc(C[N@H+]3CC=CCC3)co2)c1 ZINC000072183483 176335282 /nfs/dbraw/zinc/33/52/82/176335282.db2.gz RVKGUUHRRZHMEX-UHFFFAOYSA-N 1 1 284.359 3.502 1 0 CHAFMO CCOc1cccc(-c2nc(C[N@@H+]3CC=CCC3)co2)c1 ZINC000072183483 176335284 /nfs/dbraw/zinc/33/52/84/176335284.db2.gz RVKGUUHRRZHMEX-UHFFFAOYSA-N 1 1 284.359 3.502 1 0 CHAFMO CCCCC[N@H+]1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927489 185130694 /nfs/dbraw/zinc/13/06/94/185130694.db2.gz ZVJMDVXJOBEMJR-INIZCTEOSA-N 1 1 274.408 3.588 1 0 CHAFMO C[N@H+]1[C@@H](Cc2ccccc2)CC[C@H]1Cc1ccccc1 ZINC000045317308 175358027 /nfs/dbraw/zinc/35/80/27/175358027.db2.gz FSPNFPLGHOHBGT-KDURUIRLSA-N 1 1 265.400 3.935 1 0 CHAFMO Cc1ccc([C@@H](O)C[C@H]2c3ccccc3C[N@@H+]2C)cc1 ZINC000072105436 176316466 /nfs/dbraw/zinc/31/64/66/176316466.db2.gz MMJRHSLJFLGUJR-ROUUACIJSA-N 1 1 267.372 3.605 1 0 CHAFMO C[C@@H]([NH2+]Cc1coc(-c2ccc(O)cc2)n1)c1ccccc1 ZINC000072141003 176323762 /nfs/dbraw/zinc/32/37/62/176323762.db2.gz ADRSETOQCIMAHE-CYBMUJFWSA-N 1 1 294.354 3.898 1 0 CHAFMO Cc1ccccc1-c1nc(C[N@@H+]2CCC[C@H](C)C2)co1 ZINC000072179856 176334884 /nfs/dbraw/zinc/33/48/84/176334884.db2.gz HXDAUKUQUQAQIU-ZDUSSCGKSA-N 1 1 270.376 3.882 1 0 CHAFMO c1ccc2c(c1)NC13CCC4(CCC[N@H+]5CC[C@@]21[C@H]54)CC3 ZINC000013373731 560215342 /nfs/dbraw/zinc/21/53/42/560215342.db2.gz BIBZWCCWSCCFBB-UGXKVIGPSA-N 1 1 280.415 3.531 1 0 biogenic,in-vitro CHAFMO Cc1ccc2c(c1)[nH+]c(NC(C)C)nc2NCc1ccco1 ZINC000095566303 185009909 /nfs/dbraw/zinc/00/99/09/185009909.db2.gz ZNOUFCWIUIIEEF-UHFFFAOYSA-N 1 1 296.374 3.964 3 0 CHAFMO CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000005818688 170143438 /nfs/dbraw/zinc/14/34/38/170143438.db2.gz PZEAJTAVRYLBTK-LHHMISFZSA-N 1 1 271.404 3.540 1 0 CHAFMO C[N@@H+](Cc1coc(-c2ccco2)n1)C1CCCCC1 ZINC000072103100 176315702 /nfs/dbraw/zinc/31/57/02/176315702.db2.gz CVBBRSMEHAMUAE-UHFFFAOYSA-N 1 1 260.337 3.699 1 0 CHAFMO Cc1cc2c(N)nc(N)[nH+]c2cc1-c1ccccc1C(C)C ZINC000072116390 176318664 /nfs/dbraw/zinc/31/86/64/176318664.db2.gz XDUKCBYHRBOIIW-UHFFFAOYSA-N 1 1 292.386 3.893 1 0 CHAFMO c1ccc2c(c1)[nH]c1c2[C@H]2c3ccccc3CC[N@@H+]2CC1 ZINC000049109685 526512650 /nfs/dbraw/zinc/51/26/50/526512650.db2.gz RKVOQFDZLRUOCJ-LJQANCHMSA-N 1 1 274.367 3.672 1 0 CHAFMO c1ccc2c(c1)[nH]c1c2[C@H]2c3ccccc3CC[N@H+]2CC1 ZINC000049109685 526512656 /nfs/dbraw/zinc/51/26/56/526512656.db2.gz RKVOQFDZLRUOCJ-LJQANCHMSA-N 1 1 274.367 3.672 1 0 CHAFMO Oc1ccc(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)c2cccnc12 ZINC000095565535 185010229 /nfs/dbraw/zinc/01/02/29/185010229.db2.gz DINRXEVRIACUOW-LSDHHAIUSA-N 1 1 296.414 3.953 1 0 CHAFMO Cc1cccc2c1C[N@@H+](C)C[C@@H]2c1ccc(F)c(F)c1 ZINC000095563391 185010397 /nfs/dbraw/zinc/01/03/97/185010397.db2.gz RUBLHLUAVCRNAN-OAHLLOKOSA-N 1 1 273.326 3.851 1 0 CHAFMO Cc1cc([C@H]2C[N@H+](C)Cc3ccccc32)ccc1F ZINC000095563357 185010776 /nfs/dbraw/zinc/01/07/76/185010776.db2.gz OBNBMYWZKYYXNS-MRXNPFEDSA-N 1 1 255.336 3.711 1 0 CHAFMO Fc1ccccc1COc1ccc2c(c1)CCc1[nH+]ccn1-2 ZINC000095595477 185013769 /nfs/dbraw/zinc/01/37/69/185013769.db2.gz VFNJICBJCHZYFI-UHFFFAOYSA-N 1 1 294.329 3.689 1 0 CHAFMO CCCCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927490 185131232 /nfs/dbraw/zinc/13/12/32/185131232.db2.gz MYBPVOLTQKMVJS-QGZVFWFLSA-N 1 1 288.435 3.978 1 0 CHAFMO C[N@@H+](Cc1ccccc1)[C@@H]1CCC(=O)c2ccccc21 ZINC000040401768 174253253 /nfs/dbraw/zinc/25/32/53/174253253.db2.gz UFCRCJHXSYFSGD-QGZVFWFLSA-N 1 1 265.356 3.836 1 0 CHAFMO COc1cc(O)cc2c1C[N@@H+](Cc1ccccc1)C(C)(C)C2 ZINC000040420875 174258051 /nfs/dbraw/zinc/25/80/51/174258051.db2.gz NPSJFNHGIVQSKO-UHFFFAOYSA-N 1 1 297.398 3.738 1 0 CHAFMO Clc1ccc2c(c1)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]1CO2 ZINC000040651382 174364834 /nfs/dbraw/zinc/36/48/34/174364834.db2.gz BVNLTQWFLUIWRX-RHSMWYFYSA-N 1 1 299.801 3.948 1 0 CHAFMO c1[nH]nc(-c2ccccn2)c1Nc1cc[nH+]c2ccccc12 ZINC000045324275 175359823 /nfs/dbraw/zinc/35/98/23/175359823.db2.gz ICRTWQVNVIHOKY-UHFFFAOYSA-N 1 1 287.326 3.764 1 0 CHAFMO CCc1[nH+]c(C)cn1Cc1coc(-c2ccccc2C)n1 ZINC000072179934 176334867 /nfs/dbraw/zinc/33/48/67/176334867.db2.gz JMJZOWPVRXFESY-UHFFFAOYSA-N 1 1 281.359 3.766 1 0 CHAFMO Cc1ccc(-c2cn(C(C)(C)C)c3nc[nH+]c(N)c23)cc1 ZINC000013538680 581092938 /nfs/dbraw/zinc/09/29/38/581092938.db2.gz OQBMWXNUBYOSGY-UHFFFAOYSA-N 1 1 280.375 3.744 1 0 CHAFMO C[N@H+]1CC[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]2C1 ZINC000095613497 185015837 /nfs/dbraw/zinc/01/58/37/185015837.db2.gz YNCZOUOXGYIZTI-WDSOQIARSA-N 1 1 263.384 3.867 1 0 CHAFMO C/C=C\[N@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 ZINC000169319895 188657213 /nfs/dbraw/zinc/65/72/13/188657213.db2.gz ZSLIVJZCDVJLTG-GCYLBTGRSA-N 1 1 283.415 3.984 1 0 CHAFMO CCC(=O)Oc1cccc([C@]23C[C@H](CCC2)[N@@H+](C)[C@@H]3C)c1 ZINC000005459604 170101256 /nfs/dbraw/zinc/10/12/56/170101256.db2.gz NZIIUCRTIWXMPW-XUWXXGDYSA-N 1 1 287.403 3.516 1 0 CHAFMO CC[C@@H]1C[C@H]2C[C@@H]3c4[nH]c5ccc(O)cc5c4CC[N@H+](C2)[C@H]13 ZINC000006002296 170167271 /nfs/dbraw/zinc/16/72/71/170167271.db2.gz RAUCDOKTMDOIPF-REVCEQPZSA-N 1 1 296.414 3.634 1 0 CHAFMO C[N@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@@H]3CCC[C@@H]1[C@]32C ZINC000006482519 170204826 /nfs/dbraw/zinc/20/48/26/170204826.db2.gz WNQXOYACRBTJQJ-PIKADFDJSA-N 1 1 285.431 3.717 1 0 CHAFMO O[C@H]1CCCC[C@@H]1[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000028236207 171552900 /nfs/dbraw/zinc/55/29/00/171552900.db2.gz OPBZGCRRDODBBI-IRXDYDNUSA-N 1 1 291.822 3.733 1 0 CHAFMO CCc1[nH+]c(C)cn1Cc1coc(-c2cccc(C)c2)n1 ZINC000072181163 176334493 /nfs/dbraw/zinc/33/44/93/176334493.db2.gz QXBFCSHWMNJARJ-UHFFFAOYSA-N 1 1 281.359 3.766 1 0 CHAFMO CCCC[N@H+]1CCC[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000096927500 185131613 /nfs/dbraw/zinc/13/16/13/185131613.db2.gz ZQENSTSMSQWYMI-OAHLLOKOSA-N 1 1 274.408 3.506 1 0 CHAFMO Cc1ccc2c(c1)[C@H]1C[N@H+](Cc3ccccc3)CC[C@@H]1N2 ZINC000039242250 174166778 /nfs/dbraw/zinc/16/67/78/174166778.db2.gz KCRXPTSQSKHRCL-MJGOQNOKSA-N 1 1 278.399 3.779 1 0 CHAFMO CC[C@]12CCC[N@H+]3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32 ZINC000100773298 571818024 /nfs/dbraw/zinc/81/80/24/571818024.db2.gz YAAIPCQYJYPITK-AKHDSKFASA-N 1 1 282.431 3.777 1 0 endogenous,in-man CHAFMO C[N@H+]1CCC[C@H]2[C@H](c3ccc(N)cc3)c3ccccc3[C@H]21 ZINC000002017636 169767848 /nfs/dbraw/zinc/76/78/48/169767848.db2.gz OKNQPPQXEDUWAI-IPMKNSEASA-N 1 1 278.399 3.797 1 0 CHAFMO Cc1cc(Nc2ccc(O)cc2)[nH+]c2cccc(O)c12 ZINC000004961175 170045743 /nfs/dbraw/zinc/04/57/43/170045743.db2.gz IBOIAYSPKCNOGZ-UHFFFAOYSA-N 1 1 266.300 3.698 1 0 CHAFMO CC(C)=CCOc1ccc(Cl)c2c1CC[N@@H+](C)CC2 ZINC000005158824 170072130 /nfs/dbraw/zinc/07/21/30/170072130.db2.gz MBYSTKNEMJZSIK-UHFFFAOYSA-N 1 1 279.811 3.715 3 0 in-vivo CHAFMO C[N@H+]([C@@H]1CC(=O)c2ccccc21)[C@H]1CCOc2ccccc21 ZINC000045298545 175354378 /nfs/dbraw/zinc/35/43/78/175354378.db2.gz NNRIDPAUMWVHBH-DLBZAZTESA-N 1 1 293.366 3.770 1 0 CHAFMO C[N@@H+]([C@@H]1CC(=O)c2ccccc21)[C@H]1CCOc2ccccc21 ZINC000045298545 175354381 /nfs/dbraw/zinc/35/43/81/175354381.db2.gz NNRIDPAUMWVHBH-DLBZAZTESA-N 1 1 293.366 3.770 1 0 CHAFMO Cc1ccc([C@H](O)C[C@@H]2c3ccccc3C[N@@H+]2C)cc1 ZINC000072104635 176315698 /nfs/dbraw/zinc/31/56/98/176315698.db2.gz MMJRHSLJFLGUJR-QZTJIDSGSA-N 1 1 267.372 3.605 1 0 CHAFMO CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N@H+]1C ZINC000095587080 185012173 /nfs/dbraw/zinc/01/21/73/185012173.db2.gz ZBJGGLXQNXXXRO-VCZRHBNQSA-N 1 1 263.425 3.689 1 0 CHAFMO CCCCCC[N@H+]1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927491 185131545 /nfs/dbraw/zinc/13/15/45/185131545.db2.gz MYBPVOLTQKMVJS-KRWDZBQOSA-N 1 1 288.435 3.978 1 0 CHAFMO CC[C@]12CCC[C@H]1[N@@H+](C)CC=C2c1cccc(O)c1 ZINC000005955112 170162354 /nfs/dbraw/zinc/16/23/54/170162354.db2.gz WCBNTIVXKGADOG-IAGOWNOFSA-N 1 1 257.377 3.670 1 0 CHAFMO Cc1nc2cc(C[N@H+]3CCC[C@@H]3c3ccccn3)ccc2[nH]1 ZINC000020637953 171268471 /nfs/dbraw/zinc/26/84/71/171268471.db2.gz ZIFHWDBIXBPEEX-GOSISDBHSA-N 1 1 292.386 3.603 1 0 CHAFMO Cc1nc2ccc(C[N@@H+]3CCC[C@@H]3c3ccccn3)cc2[nH]1 ZINC000020637953 171268472 /nfs/dbraw/zinc/26/84/72/171268472.db2.gz ZIFHWDBIXBPEEX-GOSISDBHSA-N 1 1 292.386 3.603 1 0 CHAFMO Cc1nc2ccc(C[N@H+]3CCC[C@@H]3c3ccccn3)cc2[nH]1 ZINC000020637953 171268473 /nfs/dbraw/zinc/26/84/73/171268473.db2.gz ZIFHWDBIXBPEEX-GOSISDBHSA-N 1 1 292.386 3.603 1 0 CHAFMO CCC[N@@H+](C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1 ZINC000027431219 171517136 /nfs/dbraw/zinc/51/71/36/171517136.db2.gz JSEXLEGBBZMMOQ-RTBURBONSA-N 1 1 281.399 3.791 1 0 CHAFMO COc1ccc2c(c1)[C@@]13CC[C@@H](C)[C@H](C)[C@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000040690569 174376870 /nfs/dbraw/zinc/37/68/70/174376870.db2.gz UVAMKQKDNCTETB-URYUKNHISA-N 1 1 299.458 3.875 1 0 CHAFMO C[N@@H+]([C@@H]1CC(=O)c2ccccc21)[C@H]1CCc2ccccc2C1 ZINC000045314829 175357576 /nfs/dbraw/zinc/35/75/76/175357576.db2.gz JDSSYTXEXBCUIC-QFBILLFUSA-N 1 1 291.394 3.803 1 0 CHAFMO C[C@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)[N@@H+](C)CC2 ZINC000045386248 175371688 /nfs/dbraw/zinc/37/16/88/175371688.db2.gz MSFBLSXHRFJARJ-YVEFUNNKSA-N 1 1 291.394 3.762 1 0 CHAFMO CCOc1ccccc1-c1nc(C[N@@H+](C)CC(C)C)co1 ZINC000072186428 176335682 /nfs/dbraw/zinc/33/56/82/176335682.db2.gz NEPUURBAWLWFMP-UHFFFAOYSA-N 1 1 288.391 3.828 1 0 CHAFMO Cc1cccc(C)c1CNc1[nH+]ccc2cc[nH]c21 ZINC000049110680 524261886 /nfs/dbraw/zinc/26/18/86/524261886.db2.gz QYLFWKAUVHSPEV-UHFFFAOYSA-N 1 1 251.333 3.792 1 0 CHAFMO CCCCCCOc1ccc2c(c1)CCc1[nH+]ccn1-2 ZINC000095598136 185015109 /nfs/dbraw/zinc/01/51/09/185015109.db2.gz BAQXXFKOZYOWMB-UHFFFAOYSA-N 1 1 270.376 3.930 1 0 CHAFMO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO ZINC000095607537 185016202 /nfs/dbraw/zinc/01/62/02/185016202.db2.gz PNXXIGIOPISMQB-ZCNNSNEGSA-N 1 1 293.410 3.502 1 0 CHAFMO CCC[N@H+]1CCc2ccccc2[C@H]1Cc1ccc(O)cc1 ZINC000169324300 188658139 /nfs/dbraw/zinc/65/81/39/188658139.db2.gz YKYRFLVGUOEVLW-LJQANCHMSA-N 1 1 281.399 3.944 1 0 CHAFMO CCC[N@H+]1[C@H](C)C[C@@H]2c3c(cccc3OC)CC[C@H]21 ZINC000026010228 171470774 /nfs/dbraw/zinc/47/07/74/171470774.db2.gz FWQJZNALGBTYNB-VHDGCEQUSA-N 1 1 259.393 3.598 1 0 CHAFMO C[N@@H+]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1 ZINC000038600041 174149492 /nfs/dbraw/zinc/14/94/92/174149492.db2.gz UIVAIANIXTWVHO-INIZCTEOSA-N 1 1 257.764 3.917 1 0 CHAFMO C[N@@H+](Cc1ccccc1)[C@H]1CCC(=O)c2ccccc21 ZINC000040401771 174253259 /nfs/dbraw/zinc/25/32/59/174253259.db2.gz UFCRCJHXSYFSGD-KRWDZBQOSA-N 1 1 265.356 3.836 1 0 CHAFMO C[N@H+]([C@@H]1CC(=O)c2ccccc21)[C@@H]1CCOc2ccccc21 ZINC000045298543 175354622 /nfs/dbraw/zinc/35/46/22/175354622.db2.gz NNRIDPAUMWVHBH-IAGOWNOFSA-N 1 1 293.366 3.770 1 0 CHAFMO C[N@@H+]([C@@H]1CC(=O)c2ccccc21)[C@@H]1CCOc2ccccc21 ZINC000045298543 175354624 /nfs/dbraw/zinc/35/46/24/175354624.db2.gz NNRIDPAUMWVHBH-IAGOWNOFSA-N 1 1 293.366 3.770 1 0 CHAFMO Cc1[nH]c2c(cc[nH+]c2NCc2ccc(F)cc2)c1C ZINC000045303218 175355380 /nfs/dbraw/zinc/35/53/80/175355380.db2.gz VHQIDXLNWHBYDB-UHFFFAOYSA-N 1 1 269.323 3.931 1 0 CHAFMO CCc1cc(OC)ccc1[C@H]1Cc2ccccc2C[N@H+]1C ZINC000045350010 175361879 /nfs/dbraw/zinc/36/18/79/175361879.db2.gz KTAAQEHLGMUIRW-LJQANCHMSA-N 1 1 281.399 3.987 1 0 CHAFMO CCOc1ccccc1-c1nc(C[NH+]2[C@@H](C)C=C[C@@H]2C)co1 ZINC000072101451 176315933 /nfs/dbraw/zinc/31/59/33/176315933.db2.gz HQQSQJVONYGLCK-KBPBESRZSA-N 1 1 298.386 3.889 1 0 CHAFMO c1ccc2[nH+]c(NC34CC5CC(CC(C5)C3)C4)[nH]c2c1 ZINC000096907888 185128337 /nfs/dbraw/zinc/12/83/37/185128337.db2.gz ZRJGSOYDMCTPLP-UHFFFAOYSA-N 1 1 267.376 3.944 1 0 CHAFMO Cc1cc([NH2+]Cc2ccccc2)[nH]c2cc(=O)ccc1-2 ZINC000004961194 170045540 /nfs/dbraw/zinc/04/55/40/170045540.db2.gz CBGOKOUSNOEDBB-UHFFFAOYSA-N 1 1 264.328 3.861 1 0 CHAFMO c1c[nH+]c([C@@H]2CCc3c2cccc3-c2cccnc2)[nH]1 ZINC000029048109 171584465 /nfs/dbraw/zinc/58/44/65/171584465.db2.gz DYDXENMSZODUFG-MRXNPFEDSA-N 1 1 261.328 3.550 1 0 CHAFMO Cc1ccc([C@@H]2C[N@H+](C)Cc3cc(C)ccc32)cc1 ZINC000038392914 174140903 /nfs/dbraw/zinc/14/09/03/174140903.db2.gz LJEZBJASWTZZEM-SFHVURJKSA-N 1 1 251.373 3.881 1 0 CHAFMO Cc1ccccc1-c1nc(C[N@@H+]2CCC[C@@H](C)C2)co1 ZINC000072179857 176334548 /nfs/dbraw/zinc/33/45/48/176334548.db2.gz HXDAUKUQUQAQIU-CYBMUJFWSA-N 1 1 270.376 3.882 1 0 CHAFMO CCOc1cccc(-c2nc(C[N@@H+](C)C(C)C)co2)c1 ZINC000072180655 176334817 /nfs/dbraw/zinc/33/48/17/176334817.db2.gz KWECXDCJDBGKSS-UHFFFAOYSA-N 1 1 274.364 3.581 1 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PKXUMSPHPCIHIZ-UHFFFAOYSA-N 1 1 256.349 3.540 1 0 CHAFMO CCCC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(C)cc1C ZINC000096927503 185131673 /nfs/dbraw/zinc/13/16/73/185131673.db2.gz AACTVZJJNRYGCM-INIZCTEOSA-N 1 1 274.408 3.506 1 0 CHAFMO C[N@H+]1CC[C@H]2c3ccccc3C(c3ccccc3)=C2C1 ZINC000005966695 170163953 /nfs/dbraw/zinc/16/39/53/170163953.db2.gz BLHVBCNLGBEOEO-INIZCTEOSA-N 1 1 261.368 3.921 1 0 CHAFMO CCCC[C@H]1c2cc(O)c(Cl)cc2CC[N@@H+]1C ZINC000045284824 175353416 /nfs/dbraw/zinc/35/34/16/175353416.db2.gz HEPGAIWFPSKHHV-ZDUSSCGKSA-N 1 1 253.773 3.765 1 0 CHAFMO C[N@H+]1C[C@@H]2CCC[C@]2(c2cc(Cl)cc(Cl)c2)C1 ZINC000072108678 176317336 /nfs/dbraw/zinc/31/73/36/176317336.db2.gz KXQVOLBRJCPHMW-HZMBPMFUSA-N 1 1 270.203 3.977 1 0 CHAFMO CCOc1cccc(-c2nc(C[N@@H+](C)C(C)(C)C)co2)c1 ZINC000072180884 176334786 /nfs/dbraw/zinc/33/47/86/176334786.db2.gz NLCMBTURUFDGFI-UHFFFAOYSA-N 1 1 288.391 3.971 1 0 CHAFMO CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+](C2)[C@H]31 ZINC000003589688 560189013 /nfs/dbraw/zinc/18/90/13/560189013.db2.gz LRLCVRYKAFDXKU-YGOSVGOTSA-N 1 1 280.415 3.928 1 0 in-vitro CHAFMO COc1ccc2c(c1)C[N@H+](C)C[C@@H]2c1cccc(C)c1 ZINC000095562507 185009415 /nfs/dbraw/zinc/00/94/15/185009415.db2.gz KYUYTLMYZDCTDV-GOSISDBHSA-N 1 1 267.372 3.581 1 0 CHAFMO CCCC[N@H+]1CCC[C@H]1C(=O)Nc1c(C)cccc1C ZINC000096927501 185130848 /nfs/dbraw/zinc/13/08/48/185130848.db2.gz ZQENSTSMSQWYMI-HNNXBMFYSA-N 1 1 274.408 3.506 1 0 CHAFMO c1cncc(Oc2ccc3c(c2)CC[N@@H+](C2CCC2)CC3)c1 ZINC000103239129 185819407 /nfs/dbraw/zinc/81/94/07/185819407.db2.gz DHTRCVPEAVZZEA-UHFFFAOYSA-N 1 1 294.398 3.827 1 0 CHAFMO Clc1ccccc1C1=Cc2ccccc2C2=[NH+]CCN21 ZINC000013740206 170585320 /nfs/dbraw/zinc/58/53/20/170585320.db2.gz ZMIKNFPFDYACPD-UHFFFAOYSA-N 1 1 280.758 3.914 1 0 CHAFMO CN(C)CC[N@H+]1CCCC[C@H]1C12CC3CC(CC(C3)C1)C2 ZINC000022872522 171401700 /nfs/dbraw/zinc/40/17/00/171401700.db2.gz NRIOVZJVNJZGMN-NNGLDNROSA-N 1 1 290.495 3.619 1 0 CHAFMO c1csc(-c2cccc3c2CC[C@@H]3c2[nH]cc[nH+]2)n1 ZINC000029048100 171584621 /nfs/dbraw/zinc/58/46/21/171584621.db2.gz CDJSNQBVAYXVIN-LBPRGKRZSA-N 1 1 267.357 3.611 1 0 CHAFMO CCOc1ccccc1-c1nc(C[NH+]2[C@H](C)C=C[C@H]2C)co1 ZINC000072101452 176315998 /nfs/dbraw/zinc/31/59/98/176315998.db2.gz HQQSQJVONYGLCK-ZIAGYGMSSA-N 1 1 298.386 3.889 1 0 CHAFMO CCOc1cccc(-c2nc(C[N@@H+](C)CC(C)C)co2)c1 ZINC000072184482 176335323 /nfs/dbraw/zinc/33/53/23/176335323.db2.gz WWSMGGPCOZEMNE-UHFFFAOYSA-N 1 1 288.391 3.828 1 0 CHAFMO Cc1cc([C@@H]2C[N@H+](C)Cc3ccccc32)ccc1F ZINC000095563356 185010576 /nfs/dbraw/zinc/01/05/76/185010576.db2.gz OBNBMYWZKYYXNS-INIZCTEOSA-N 1 1 255.336 3.711 1 0 CHAFMO Nc1cc(-c2ccc3c(N)[nH+]ccc3c2)ccc1Cl ZINC000045301342 175354876 /nfs/dbraw/zinc/35/48/76/175354876.db2.gz YBBZDOUSWGBFNK-UHFFFAOYSA-N 1 1 269.735 3.720 1 0 CHAFMO Cc1ccc2c(c1)C[N@@H+](C)C[C@@H]2c1ccc(F)c(F)c1 ZINC000095564212 185010595 /nfs/dbraw/zinc/01/05/95/185010595.db2.gz WUPUWAHXLJUMFK-OAHLLOKOSA-N 1 1 273.326 3.851 1 0 CHAFMO C[N@H+]1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095580835 185011208 /nfs/dbraw/zinc/01/12/08/185011208.db2.gz NTSBDQLGAZMMFC-NSHDSACASA-N 1 1 256.176 3.969 1 0 CHAFMO CCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccc(C)cc1C ZINC000096927502 185130733 /nfs/dbraw/zinc/13/07/33/185130733.db2.gz AACTVZJJNRYGCM-MRXNPFEDSA-N 1 1 274.408 3.506 1 0 CHAFMO Cc1[nH]cnc1[C@@H]1C[C@H]1CC[NH2+]Cc1ccc(Cl)cc1 ZINC000045355902 175362084 /nfs/dbraw/zinc/36/20/84/175362084.db2.gz NOSCCMUAADBXHH-UKRRQHHQSA-N 1 1 289.810 3.655 1 0 CHAFMO C[N@H+]1CCc2cccc3[nH]cc(c32)Cc2ccccc2CC1 ZINC000049112904 524002896 /nfs/dbraw/zinc/00/28/96/524002896.db2.gz MSXGPWPTXORIBR-UHFFFAOYSA-N 1 1 290.410 3.789 1 0 CHAFMO C[C@@H]1C[C@@](O)(/C=C/c2cccc3ccccc23)[C@@H](C)C[N@H+]1C ZINC000169296693 188656105 /nfs/dbraw/zinc/65/61/05/188656105.db2.gz SFCXMYLLNIDIPQ-TXASFCSBSA-N 1 1 295.426 3.944 1 0 CHAFMO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ccno2)[N@H+]3C)cc1 ZINC000013532694 170559000 /nfs/dbraw/zinc/55/90/00/170559000.db2.gz LLTFLCBWDZIXGL-LHHMISFZSA-N 1 1 282.387 3.717 1 0 CHAFMO CC(C)C[C@]1(c2cccc(O)c2)CC[N@@H+](CC2CC2)C1 ZINC000072114923 176318327 /nfs/dbraw/zinc/31/83/27/176318327.db2.gz CEUGEKRVTDITKN-GOSISDBHSA-N 1 1 273.420 3.792 1 0 CHAFMO C[C@H]([NH2+]Cc1coc(-c2ccc(O)cc2)n1)c1ccccc1 ZINC000072141002 176323425 /nfs/dbraw/zinc/32/34/25/176323425.db2.gz ADRSETOQCIMAHE-ZDUSSCGKSA-N 1 1 294.354 3.898 1 0 CHAFMO C[C@H]1[C@H]2Cc3ccccc3[C@]1(C)CC[N@H+]2CC1CC1 ZINC000005752356 170136966 /nfs/dbraw/zinc/13/69/66/170136966.db2.gz SVKVWRTVTPUQBY-MORSLUCNSA-N 1 1 255.405 3.621 1 0 in-man CHAFMO CC(C)CNc1[nH]cc(-c2ccc(Br)cc2)[nH+]1 ZINC000072111420 176317830 /nfs/dbraw/zinc/31/78/30/176317830.db2.gz GQYGRNACJIANGN-UHFFFAOYSA-N 1 1 294.196 3.907 1 0 CHAFMO Cc1ccc2c(c1)C[N@@H+](C)C[C@@H]2c1cc(F)cc(F)c1 ZINC000095558512 185009583 /nfs/dbraw/zinc/00/95/83/185009583.db2.gz TWJQHLGFNXDIDH-QGZVFWFLSA-N 1 1 273.326 3.851 1 0 CHAFMO C[N@H+]1CC[C@]2(c3cccc(O)c3)C[C@H]3CCCC[C@@H]3[C@H]1C2 ZINC000096910734 185129127 /nfs/dbraw/zinc/12/91/27/185129127.db2.gz OPGIPCVAIWMRGJ-FDPIWHGQSA-N 1 1 285.431 3.934 1 0 CHAFMO O[C@@]1(c2cccc(C(F)(F)F)c2)CC[N@H+]2CCCC[C@@H]2C1 ZINC000006092338 170174986 /nfs/dbraw/zinc/17/49/86/170174986.db2.gz OABKVAHOXRFSNU-CABCVRRESA-N 1 1 299.336 3.541 1 0 CHAFMO Cc1ccc([C@H]2C[N@H+](C)Cc3cc(C)ccc32)cc1 ZINC000038392915 174140828 /nfs/dbraw/zinc/14/08/28/174140828.db2.gz LJEZBJASWTZZEM-GOSISDBHSA-N 1 1 251.373 3.881 1 0 CHAFMO C[C@@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)[N@@H+](C)CC2 ZINC000045367060 175363015 /nfs/dbraw/zinc/36/30/15/175363015.db2.gz MSFBLSXHRFJARJ-SJKOYZFVSA-N 1 1 291.394 3.762 1 0 CHAFMO CC(C)(C)[N@@H+](CCC(=O)c1cccnc1)Cc1ccccc1 ZINC000045373762 175365973 /nfs/dbraw/zinc/36/59/73/175365973.db2.gz GRBTUULUACRBQX-UHFFFAOYSA-N 1 1 296.414 3.955 1 0 CHAFMO C[N@@H+]1Cc2sc(N)cc2[C@@H](c2ccc(Cl)cc2)C1 ZINC000052541802 524029099 /nfs/dbraw/zinc/02/90/99/524029099.db2.gz XBQLTAVVMUKUQK-GFCCVEGCSA-N 1 1 278.808 3.561 1 0 CHAFMO CCC[N@@H+](C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1 ZINC000027419190 171516601 /nfs/dbraw/zinc/51/66/01/171516601.db2.gz NVTZFGIFPDGDLF-RTBURBONSA-N 1 1 281.399 3.791 1 0 CHAFMO c1cn2c([nH+]1)C[C@@H](c1ccccc1-c1ccccc1)C2 ZINC000040394655 174252939 /nfs/dbraw/zinc/25/29/39/174252939.db2.gz NGKTVUYBFUWABZ-OAHLLOKOSA-N 1 1 260.340 3.890 1 0 CHAFMO C[N@H+]1CCCC[C@@H]1C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040488571 174290415 /nfs/dbraw/zinc/29/04/15/174290415.db2.gz NOWNNISXKFTZKN-XJIUQZFPSA-N 1 1 263.425 3.502 1 0 CHAFMO Cc1ccc([C@@H](O)C[C@@H]2c3ccccc3C[N@@H+]2C)cc1 ZINC000072105273 176316258 /nfs/dbraw/zinc/31/62/58/176316258.db2.gz MMJRHSLJFLGUJR-MSOLQXFVSA-N 1 1 267.372 3.605 1 0 CHAFMO Cc1cn(Cc2coc(-c3ccccc3C)n2)c(C)[nH+]1 ZINC000072179952 176334444 /nfs/dbraw/zinc/33/44/44/176334444.db2.gz XUOLEAQQJZEMQP-UHFFFAOYSA-N 1 1 267.332 3.512 1 0 CHAFMO