smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2nc(C(=O)NC3CCCCCC3)[nH]c2c(C)c1 ZINC000095601923 185015196 /nfs/dbraw/zinc/01/51/96/185015196.db2.gz DXNQVNDMQBOUMM-UHFFFAOYSA-N 0 1 285.391 3.632 1 0 CHAFMN Cc1ccc(N)cc1Nc1nc(-c2ccccc2)c[nH]1 ZINC000040423166 174258476 /nfs/dbraw/zinc/25/84/76/174258476.db2.gz POKQWGFGJYFGQG-UHFFFAOYSA-N 0 1 264.332 3.711 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCC[C@H]2C)co1 ZINC000072182028 176335026 /nfs/dbraw/zinc/33/50/26/176335026.db2.gz IXARLFTZARDRFD-CYBMUJFWSA-N 0 1 256.349 3.634 1 0 CHAFMN CC(C)=CCN1[C@H](C)c2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@H]1C ZINC000049112813 519430798 /nfs/dbraw/zinc/43/07/98/519430798.db2.gz WCYMGZLIZILJBZ-HZSPNIEDSA-N 0 1 299.418 3.622 1 0 CHAFMN O=c1cccc2oc(-c3ccccc3Cl)cc(O)c1-2 ZINC000008680119 170345160 /nfs/dbraw/zinc/34/51/60/170345160.db2.gz NFPVUKYLBNZDIR-UHFFFAOYSA-N 0 1 272.687 3.819 3 0 CHAFMN Cc1ccc([C@H](O)C[C@H]2c3ccccc3CN2C)cc1 ZINC000072104837 176316016 /nfs/dbraw/zinc/31/60/16/176316016.db2.gz MMJRHSLJFLGUJR-ZWKOTPCHSA-N 0 1 267.372 3.605 1 0 CHAFMN Cc1cccc(Nc2nc(-c3ccncc3)c[nH]2)c1 ZINC000072112961 176317908 /nfs/dbraw/zinc/31/79/08/176317908.db2.gz KYSHCZXFMUGDMU-UHFFFAOYSA-N 0 1 250.305 3.524 1 0 CHAFMN Nc1cc(C=Cc2n[nH]c3ccccc23)nc2ccccc12 ZINC000096914087 185129356 /nfs/dbraw/zinc/12/93/56/185129356.db2.gz AQNXTMYXUNPSGN-MDZDMXLPSA-N 0 1 286.338 3.864 1 0 CHAFMN CCCCN(CC)Cc1coc(-c2cccc(OC)c2)n1 ZINC000072173279 176333553 /nfs/dbraw/zinc/33/35/53/176333553.db2.gz POQNPUUQYZBKFE-UHFFFAOYSA-N 0 1 288.391 3.972 1 0 CHAFMN N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O ZINC000095564770 185010170 /nfs/dbraw/zinc/01/01/70/185010170.db2.gz FBZYIXFVAPITOW-MOPGFXCFSA-N 0 1 293.410 3.636 1 0 CHAFMN CC(C)=CCN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C ZINC000006486997 170205550 /nfs/dbraw/zinc/20/55/50/170205550.db2.gz VXGOAJJEESHRSD-MRXNPFEDSA-N 0 1 299.418 3.548 1 0 CHAFMN CC(C)N(C)Cc1coc(-c2ccccc2Cl)n1 ZINC000072179858 176334730 /nfs/dbraw/zinc/33/47/30/176334730.db2.gz XEZSFMIUPRCZFQ-UHFFFAOYSA-N 0 1 264.756 3.835 1 0 CHAFMN CN1Cc2ccccc2[C@@H]1C[C@H](O)c1ccc(Cl)cc1 ZINC000072104683 176315954 /nfs/dbraw/zinc/31/59/54/176315954.db2.gz BMLQELLYLGOYHU-IRXDYDNUSA-N 0 1 287.790 3.950 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCC[C@@H]2C)co1 ZINC000072182027 176335138 /nfs/dbraw/zinc/33/51/38/176335138.db2.gz IXARLFTZARDRFD-ZDUSSCGKSA-N 0 1 256.349 3.634 1 0 CHAFMN [NH3+]Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000040762707 174397149 /nfs/dbraw/zinc/39/71/49/174397149.db2.gz CRJWRSGWRQETHS-UHFFFAOYSA-N 0 1 284.142 3.950 1 0 CHAFMN Cc1ccc2c(c1)CN(C)C[C@H]2c1cc(F)cc(F)c1 ZINC000095558513 185009223 /nfs/dbraw/zinc/00/92/23/185009223.db2.gz TWJQHLGFNXDIDH-KRWDZBQOSA-N 0 1 273.326 3.851 1 0 CHAFMN Cc1c2ccccc2oc(=O)c1-c1nc2ccc(F)cc2[nH]1 ZINC000096906699 185128175 /nfs/dbraw/zinc/12/81/75/185128175.db2.gz RWQPCGFTBZDIIG-UHFFFAOYSA-N 0 1 294.285 3.784 1 0 CHAFMN CNc1ccc2c(c1)[C@@]1(C)c3ccccc3[C@@H](C2)N1C ZINC000005596353 170117661 /nfs/dbraw/zinc/11/76/61/170117661.db2.gz HSNWLFCNURQKRT-QZTJIDSGSA-N 0 1 264.372 3.534 1 0 CHAFMN CCc1cc(=O)[nH]nc1-c1ccc(Nc2ccncc2)cc1 ZINC000040466904 174275141 /nfs/dbraw/zinc/27/51/41/174275141.db2.gz ONVPPBIVDBUPHR-UHFFFAOYSA-N 0 1 292.342 3.550 1 0 CHAFMN c1ccc2cc(-c3[nH]nnc3-c3ccncc3)ccc2c1 ZINC000071295366 176112146 /nfs/dbraw/zinc/11/21/46/176112146.db2.gz MTQPZJROIXYNGB-UHFFFAOYSA-N 0 1 272.311 3.687 1 0 CHAFMN c1ccc2cc(-c3n[nH]nc3-c3ccncc3)ccc2c1 ZINC000071295366 176112147 /nfs/dbraw/zinc/11/21/47/176112147.db2.gz MTQPZJROIXYNGB-UHFFFAOYSA-N 0 1 272.311 3.687 1 0 CHAFMN O=c1cc(-c2ccc3c(c2)OCC=C3)oc2cccc(O)c12 ZINC000095604428 185015161 /nfs/dbraw/zinc/01/51/61/185015161.db2.gz XIGHIIJSZRNJSA-UHFFFAOYSA-N 0 1 292.290 3.571 1 0 CHAFMN CC(C)[C@@](O)(c1cnc[nH]1)c1ccc(-c2ccccc2)cc1 ZINC000071316186 176121897 /nfs/dbraw/zinc/12/18/97/176121897.db2.gz ZXKRGWHSNSRDIS-IBGZPJMESA-N 0 1 292.382 3.969 1 0 CHAFMN CN1Cc2ccccc2[C@H]1C[C@H](O)c1ccc(Cl)cc1 ZINC000072105020 176316068 /nfs/dbraw/zinc/31/60/68/176316068.db2.gz BMLQELLYLGOYHU-SJORKVTESA-N 0 1 287.790 3.950 1 0 CHAFMN CN1Cc2ccccc2[C@@H]1C[C@@H](O)c1ccc(Cl)cc1 ZINC000072105148 176316357 /nfs/dbraw/zinc/31/63/57/176316357.db2.gz BMLQELLYLGOYHU-DLBZAZTESA-N 0 1 287.790 3.950 1 0 CHAFMN O=C(CCc1ccccc1)CC(=O)CCc1ccccc1 ZINC000015121927 560228752 /nfs/dbraw/zinc/22/87/52/560228752.db2.gz JYTREBYXLQXESW-UHFFFAOYSA-N 0 1 280.367 3.780 1 0 biogenic,in-vitro CHAFMN CC(C)[C@](O)(c1cnc[nH]1)c1ccc(-c2ccccc2)cc1 ZINC000071316185 176121914 /nfs/dbraw/zinc/12/19/14/176121914.db2.gz ZXKRGWHSNSRDIS-LJQANCHMSA-N 0 1 292.382 3.969 1 0 CHAFMN Cc1nn(-c2ccccc2)c2nc3c(nc12)Cc1ccccc1-3 ZINC000095590763 185013701 /nfs/dbraw/zinc/01/37/01/185013701.db2.gz VHJXQYVONIWBFO-UHFFFAOYSA-N 0 1 298.349 3.695 1 0 CHAFMN COc1cccc(-c2cc(-c3ccc(F)cc3)[nH]n2)c1 ZINC000096906722 185127958 /nfs/dbraw/zinc/12/79/58/185127958.db2.gz KTBKGUYVEFVMLD-UHFFFAOYSA-N 0 1 268.291 3.891 1 0 CHAFMN Cc1[nH]nc2nc(Cc3ccccc3)sc(=S)c12 ZINC000038241896 174137198 /nfs/dbraw/zinc/13/71/98/174137198.db2.gz NSPHELMLXPWXOP-UHFFFAOYSA-N 0 1 273.386 3.648 1 0 CHAFMN CCCC[C@@H]1c2cc(O)c(Cl)cc2CCN1C ZINC000045284822 175353632 /nfs/dbraw/zinc/35/36/32/175353632.db2.gz HEPGAIWFPSKHHV-CYBMUJFWSA-N 0 1 253.773 3.765 1 0 CHAFMN CCCCc1ccc(-c2nc(CNCC)co2)cc1 ZINC000072179959 176334742 /nfs/dbraw/zinc/33/47/42/176334742.db2.gz MKLKKWNFPRDKQP-UHFFFAOYSA-N 0 1 258.365 3.794 1 0 CHAFMN O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3 ZINC000095601030 185015038 /nfs/dbraw/zinc/01/50/38/185015038.db2.gz PHJHYXAJAMTIKE-UHFFFAOYSA-N 0 1 292.290 3.571 1 0 CHAFMN COc1cc(C=Cc2cc(-c3ccccc3)[nH]n2)ccc1O ZINC000096915974 185129063 /nfs/dbraw/zinc/12/90/63/185129063.db2.gz IULAOUUIQXUEBD-VQHVLOKHSA-N 0 1 292.338 3.961 1 0 CHAFMN Oc1ccc(C=Cc2cc(-c3ccc(O)cc3)[nH]n2)cc1 ZINC000096915986 185128956 /nfs/dbraw/zinc/12/89/56/185128956.db2.gz ZPYKLGOBJUASGE-LZCJLJQNSA-N 0 1 278.311 3.658 1 0 CHAFMN Cc1ccc(Oc2cc(F)ccc2CN(C)C)c(N)c1 ZINC000045351318 175361696 /nfs/dbraw/zinc/36/16/96/175361696.db2.gz BWXOLUJTEOFJOY-UHFFFAOYSA-N 0 1 274.339 3.570 1 0 CHAFMN CN1Cc2ccccc2[C@H]1C[C@@H](O)c1ccc(Cl)cc1 ZINC000072104790 176316103 /nfs/dbraw/zinc/31/61/03/176316103.db2.gz BMLQELLYLGOYHU-IAGOWNOFSA-N 0 1 287.790 3.950 1 0 CHAFMN COc1c(C)cnc(CNc2ccc3[nH]c(C)nc3c2)c1C ZINC000095590655 185013732 /nfs/dbraw/zinc/01/37/32/185013732.db2.gz JXJOHCBKUZJHGY-UHFFFAOYSA-N 0 1 296.374 3.504 1 0 CHAFMN COc1ccc2c(c1)CCCN1Cc3ccccc3[C@H]21 ZINC000045348977 175361603 /nfs/dbraw/zinc/36/16/03/175361603.db2.gz JATYIIXSEHMITM-GOSISDBHSA-N 0 1 265.356 3.546 1 0 CHAFMN COc1ccc2c(c1)CCCN1Cc3ccccc3[C@@H]21 ZINC000045348980 175361816 /nfs/dbraw/zinc/36/18/16/175361816.db2.gz JATYIIXSEHMITM-SFHVURJKSA-N 0 1 265.356 3.546 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCCCC2)co1 ZINC000072103740 176316145 /nfs/dbraw/zinc/31/61/45/176316145.db2.gz ALBWAFCXFCXGEH-UHFFFAOYSA-N 0 1 256.349 3.636 1 0 CHAFMN c1ccc2c(c1)[nH]c1c2CCN2Cc3ccccc3N=C12 ZINC000049552067 526512451 /nfs/dbraw/zinc/51/24/51/526512451.db2.gz TZGQRNCWGBGNCJ-UHFFFAOYSA-N 0 1 273.339 3.618 1 0 CHAFMN O=c1cc(-c2ccc3c(c2)C=CCO3)oc2cccc(O)c12 ZINC000095601133 185015744 /nfs/dbraw/zinc/01/57/44/185015744.db2.gz DWSOQMONXMWUPX-UHFFFAOYSA-N 0 1 292.290 3.571 1 0 CHAFMN Cc1ccc([C@@H](O)C[C@H]2c3ccccc3CN2C)cc1 ZINC000072105436 176316467 /nfs/dbraw/zinc/31/64/67/176316467.db2.gz MMJRHSLJFLGUJR-ROUUACIJSA-N 0 1 267.372 3.605 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCC[C@H](C)C2)co1 ZINC000072179856 176334887 /nfs/dbraw/zinc/33/48/87/176334887.db2.gz HXDAUKUQUQAQIU-ZDUSSCGKSA-N 0 1 270.376 3.882 1 0 CHAFMN COc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000095579263 185011104 /nfs/dbraw/zinc/01/11/04/185011104.db2.gz SMPVDSJRNYCVSS-UHFFFAOYSA-N 0 1 291.734 3.615 1 0 CHAFMN COc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1 ZINC000045303134 175355410 /nfs/dbraw/zinc/35/54/10/175355410.db2.gz DZLKNXJRIUHAEY-RMKNXTFCSA-N 0 1 276.339 3.826 1 0 CHAFMN C[C@H]([C@@H](O)c1ccccc1)[N@@H+](C)C/C=C\c1ccccc1 ZINC000011678336 560211440 /nfs/dbraw/zinc/21/14/40/560211440.db2.gz YMJMZFPZRVMNCH-UADXBAOUSA-N 0 1 281.399 3.754 1 0 in-vitro CHAFMN c1ccc([C@@H]2SCC3=Nc4ccccc4CN32)cc1 ZINC000006003078 170167405 /nfs/dbraw/zinc/16/74/05/170167405.db2.gz UIJBIPJELNWLPG-INIZCTEOSA-N 0 1 266.369 3.978 1 0 CHAFMN CN(Cc1ccccc1)[C@@H]1CCC(=O)c2ccccc21 ZINC000040401768 174253254 /nfs/dbraw/zinc/25/32/54/174253254.db2.gz UFCRCJHXSYFSGD-QGZVFWFLSA-N 0 1 265.356 3.836 1 0 CHAFMN Cc1ccc2nc(-c3c(C)c4ccccc4oc3=O)[nH]c2c1 ZINC000096906702 185128275 /nfs/dbraw/zinc/12/82/75/185128275.db2.gz WSBHQEYFTCTQSP-UHFFFAOYSA-N 0 1 290.322 3.953 1 0 CHAFMN Cc1ccc(Nc2cc(Nc3ccncc3)ncn2)cc1 ZINC000006793931 170244439 /nfs/dbraw/zinc/24/44/39/170244439.db2.gz GSMQYCAVUGQOCR-UHFFFAOYSA-N 0 1 277.331 3.667 1 0 CHAFMN C[C@@H](NCc1nc(-c2ccccc2)cn1C)c1ccccc1 ZINC000045255433 175336912 /nfs/dbraw/zinc/33/69/12/175336912.db2.gz KSUIASXUBJJSAE-OAHLLOKOSA-N 0 1 291.398 3.938 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCC(C)CC2)co1 ZINC000072102380 176315917 /nfs/dbraw/zinc/31/59/17/176315917.db2.gz WFESSOROHDYALR-UHFFFAOYSA-N 0 1 270.376 3.882 1 0 CHAFMN Cc1cc(F)ccc1-c1cc(C(=O)Nc2ccccc2)[nH]n1 ZINC000061926323 524959270 /nfs/dbraw/zinc/95/92/70/524959270.db2.gz RUMLWMUIMXPNBG-UHFFFAOYSA-N 0 1 295.317 3.777 3 0 CHAFMN Cc1ccncc1-c1cccc2c1ncn2-c1ccncc1 ZINC000095561997 185009609 /nfs/dbraw/zinc/00/96/09/185009609.db2.gz PLGGFCHPEADAOI-UHFFFAOYSA-N 0 1 286.338 3.791 1 0 CHAFMN CC(C)(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1 ZINC000095564149 185010050 /nfs/dbraw/zinc/01/00/50/185010050.db2.gz WRWBNNUVFFKJEF-UHFFFAOYSA-N 0 1 263.772 3.868 1 0 CHAFMN Oc1ccccc1-c1nc(Cl)c2ccccc2n1 ZINC000000191846 169569882 /nfs/dbraw/zinc/56/98/82/169569882.db2.gz IGZSYGMBTROILI-UHFFFAOYSA-N 0 1 256.692 3.656 1 0 CHAFMN CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2 ZINC000005158824 170072132 /nfs/dbraw/zinc/07/21/32/170072132.db2.gz MBYSTKNEMJZSIK-UHFFFAOYSA-N 0 1 279.811 3.715 3 0 in-vivo CHAFMN Cc1ccc([C@H](O)C[C@@H]2c3ccccc3CN2C)cc1 ZINC000072104635 176315699 /nfs/dbraw/zinc/31/56/99/176315699.db2.gz MMJRHSLJFLGUJR-QZTJIDSGSA-N 0 1 267.372 3.605 1 0 CHAFMN COc1ccc(OC)c(-c2cc(-c3ccccc3)[nH]n2)c1 ZINC000096906723 185128227 /nfs/dbraw/zinc/12/82/27/185128227.db2.gz QJCPKYPXMLNFHZ-UHFFFAOYSA-N 0 1 280.327 3.761 1 0 CHAFMN C[C@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2 ZINC000045386248 175371690 /nfs/dbraw/zinc/37/16/90/175371690.db2.gz MSFBLSXHRFJARJ-YVEFUNNKSA-N 0 1 291.394 3.762 1 0 CHAFMN CCOc1ccccc1-c1nc(CN(C)CC(C)C)co1 ZINC000072186428 176335683 /nfs/dbraw/zinc/33/56/83/176335683.db2.gz NEPUURBAWLWFMP-UHFFFAOYSA-N 0 1 288.391 3.828 1 0 CHAFMN CN(C)c1ccccc1[C@@H]1CCN2Cc3ccccc3N=C12 ZINC000014827660 560226964 /nfs/dbraw/zinc/22/69/64/560226964.db2.gz SAEPCOKFKLLTED-INIZCTEOSA-N 0 1 291.398 3.786 1 0 biogenic,in-vitro CHAFMN COc1cccc([C@@H]2NCCn3c4ccccc4c(C)c32)c1 ZINC000028566718 171563865 /nfs/dbraw/zinc/56/38/65/171563865.db2.gz GNDOKCKCXRNMKV-SFHVURJKSA-N 0 1 292.382 3.651 1 0 CHAFMN CN(Cc1ccccc1)[C@H]1CCC(=O)c2ccccc21 ZINC000040401771 174253260 /nfs/dbraw/zinc/25/32/60/174253260.db2.gz UFCRCJHXSYFSGD-KRWDZBQOSA-N 0 1 265.356 3.836 1 0 CHAFMN Oc1ccc(F)cc1-c1cc(-c2ccc(F)cc2)[nH]n1 ZINC000096906724 185128562 /nfs/dbraw/zinc/12/85/62/185128562.db2.gz UBAZQYVESRTVJH-UHFFFAOYSA-N 0 1 272.254 3.728 1 0 CHAFMN Oc1ccc(C=Cc2cc(-c3ccccc3)[nH]n2)cc1 ZINC000096915975 185129548 /nfs/dbraw/zinc/12/95/48/185129548.db2.gz NXNBXKXDLGKTAY-RMKNXTFCSA-N 0 1 262.312 3.953 1 0 CHAFMN COc1ccc2c(c1)-c1[nH]c(-c3cccnc3)nc1CCC2 ZINC000013440065 170550248 /nfs/dbraw/zinc/55/02/48/170550248.db2.gz GKSNFIPEXUGPLY-UHFFFAOYSA-N 0 1 291.354 3.636 1 0 CHAFMN Cc1ccccc1-c1nc(CN2CCC[C@@H](C)C2)co1 ZINC000072179857 176334549 /nfs/dbraw/zinc/33/45/49/176334549.db2.gz HXDAUKUQUQAQIU-CYBMUJFWSA-N 0 1 270.376 3.882 1 0 CHAFMN CCOc1cccc(-c2nc(CN(C)C(C)C)co2)c1 ZINC000072180655 176334818 /nfs/dbraw/zinc/33/48/18/176334818.db2.gz KWECXDCJDBGKSS-UHFFFAOYSA-N 0 1 274.364 3.581 1 0 CHAFMN CC(C)=CCN1[C@H](C)[C@H](C)n2c(=O)[nH]c3cccc(c32)[C@@H]1C ZINC000049112814 519430378 /nfs/dbraw/zinc/43/03/78/519430378.db2.gz WCYMGZLIZILJBZ-RDBSUJKOSA-N 0 1 299.418 3.622 1 0 CHAFMN CCCC[C@H]1c2cc(O)c(Cl)cc2CCN1C ZINC000045284824 175353418 /nfs/dbraw/zinc/35/34/18/175353418.db2.gz HEPGAIWFPSKHHV-ZDUSSCGKSA-N 0 1 253.773 3.765 1 0 CHAFMN CN1C[C@@H]2CCC[C@]2(c2cc(Cl)cc(Cl)c2)C1 ZINC000072108678 176317338 /nfs/dbraw/zinc/31/73/38/176317338.db2.gz KXQVOLBRJCPHMW-HZMBPMFUSA-N 0 1 270.203 3.977 1 0 CHAFMN CCOc1cccc(-c2nc(CN3CCCCC3)co2)c1 ZINC000072180319 176334673 /nfs/dbraw/zinc/33/46/73/176334673.db2.gz GQIOIVXWICKIEK-UHFFFAOYSA-N 0 1 286.375 3.726 1 0 CHAFMN CCOc1cccc(-c2nc(CN(C)C(C)(C)C)co2)c1 ZINC000072180884 176334787 /nfs/dbraw/zinc/33/47/87/176334787.db2.gz NLCMBTURUFDGFI-UHFFFAOYSA-N 0 1 288.391 3.971 1 0 CHAFMN Cc1c(-c2ccccc2)sc2[nH]c(=S)[nH]c(=O)c12 ZINC000045253081 175336954 /nfs/dbraw/zinc/33/69/54/175336954.db2.gz SBGZTCKLTUBIAD-UHFFFAOYSA-N 0 1 274.370 3.623 1 0 CHAFMN CCc1cc2c(ccc(O)c2C(=O)c2ccc(OC)cc2)o1 ZINC000071318411 176121982 /nfs/dbraw/zinc/12/19/82/176121982.db2.gz QKMFYLRHNNZHLH-UHFFFAOYSA-N 0 1 296.322 3.940 1 0 CHAFMN CCOc1cccc(-c2nc(CN(C)CC(C)C)co2)c1 ZINC000072184482 176335325 /nfs/dbraw/zinc/33/53/25/176335325.db2.gz WWSMGGPCOZEMNE-UHFFFAOYSA-N 0 1 288.391 3.828 1 0 CHAFMN C=Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000095577097 185011191 /nfs/dbraw/zinc/01/11/91/185011191.db2.gz YMYDIDAZGRVTRP-UHFFFAOYSA-N 0 1 273.719 3.941 1 0 CHAFMN Nc1cc(C=Cc2ccc(O)cc2)nc2ccccc12 ZINC000045228968 175334426 /nfs/dbraw/zinc/33/44/26/175334426.db2.gz VBHMJFGCDJSWBW-VMPITWQZSA-N 0 1 262.312 3.523 1 0 CHAFMN c1ccn2c(c1)nc(C1CC1)c2NC1CCCCC1 ZINC000072176012 176334227 /nfs/dbraw/zinc/33/42/27/176334227.db2.gz QWVHEKXACWXGCS-UHFFFAOYSA-N 0 1 255.365 3.956 1 0 CHAFMN COc1ccc(C=Cc2cc(-c3ccc(O)cc3)[nH]n2)cc1 ZINC000096915987 185129150 /nfs/dbraw/zinc/12/91/50/185129150.db2.gz GZPNQCDAKGCMRG-FARCUNLSSA-N 0 1 292.338 3.961 1 0 CHAFMN Nc1ccc(-c2csc(Nc3ccncc3)n2)cc1 ZINC000045323581 175359594 /nfs/dbraw/zinc/35/95/94/175359594.db2.gz UHWUVLRZIXSLJV-UHFFFAOYSA-N 0 1 268.345 3.531 1 0 CHAFMN C[C@@H]([C@@H](O)c1ccccc1)[N@@H+](C)C/C=C\c1ccccc1 ZINC000011678329 560211461 /nfs/dbraw/zinc/21/14/61/560211461.db2.gz YMJMZFPZRVMNCH-YKMODHABSA-N 0 1 281.399 3.754 1 0 in-vitro CHAFMN CC(C)=CCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000096915551 185129145 /nfs/dbraw/zinc/12/91/45/185129145.db2.gz RSGPYMYGLCITAK-UHFFFAOYSA-N 0 1 282.339 3.968 1 0 CHAFMN CC(C)(O)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 ZINC000008536322 170339318 /nfs/dbraw/zinc/33/93/18/170339318.db2.gz NTVVKFCIDLFWPS-UHFFFAOYSA-N 0 1 297.333 3.505 1 0 CHAFMN Cc1ccc(Sc2cc(F)ccc2CN(C)C)c(N)c1 ZINC000045351314 175361564 /nfs/dbraw/zinc/36/15/64/175361564.db2.gz GKNLPWOESJYQTF-UHFFFAOYSA-N 0 1 290.407 3.929 1 0 CHAFMN Oc1ccc(-c2coc3cc(O)cc(O)c3c2=S)cc1 ZINC000013685519 581101605 /nfs/dbraw/zinc/10/16/05/581101605.db2.gz RPDMOSIZAIBSRV-UHFFFAOYSA-N 0 1 286.308 3.946 1 0 in-vivo CHAFMN Cc1ccc2c(c1)CN(C)C[C@@H]2c1cc(F)cc(F)c1 ZINC000095558512 185009585 /nfs/dbraw/zinc/00/95/85/185009585.db2.gz TWJQHLGFNXDIDH-QGZVFWFLSA-N 0 1 273.326 3.851 1 0 CHAFMN O=c1cc(-c2cccc3c2C=CCO3)oc2cccc(O)c12 ZINC000095602849 185015417 /nfs/dbraw/zinc/01/54/17/185015417.db2.gz OBEHQNFCIWZPCF-UHFFFAOYSA-N 0 1 292.290 3.571 1 0 CHAFMN Fc1ccc(Nc2nc3[nH]cnc3c(Cl)n2)cc1Cl ZINC000005542912 170111046 /nfs/dbraw/zinc/11/10/46/170111046.db2.gz OOVQBOQEDPRQDP-UHFFFAOYSA-N 0 1 298.108 3.542 1 0 CHAFMN C(=C\C1=CC=CN2C1=N[C@@H]1CCC[C@@H]12)\c1ccccc1 ZINC000029409889 171597857 /nfs/dbraw/zinc/59/78/57/171597857.db2.gz ZMFQMXBAIPKWDJ-MMCLNADLSA-N 0 1 262.356 3.789 1 0 CHAFMN C[C@@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2 ZINC000045367060 175363016 /nfs/dbraw/zinc/36/30/16/175363016.db2.gz MSFBLSXHRFJARJ-SJKOYZFVSA-N 0 1 291.394 3.762 1 0 CHAFMN COc1ccc(-c2cc(-c3cccc(OC)c3)n[nH]2)cc1 ZINC000096906721 185127993 /nfs/dbraw/zinc/12/79/93/185127993.db2.gz UUYFYQJPPYCYSG-UHFFFAOYSA-N 0 1 280.327 3.761 1 0 CHAFMN Cc1ccc([C@@H](O)C[C@@H]2c3ccccc3CN2C)cc1 ZINC000072105273 176316259 /nfs/dbraw/zinc/31/62/59/176316259.db2.gz MMJRHSLJFLGUJR-MSOLQXFVSA-N 0 1 267.372 3.605 1 0 CHAFMN