smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)Cc1cccc(S)c1 ZINC000095739999 185024848 /nfs/dbraw/zinc/02/48/48/185024848.db2.gz ZCOAAPZKVSTZHL-UHFFFAOYSA-N 1 2 251.439 4.378 40 0 CIABLO CCC1=Nc2ccccc2NC(=[NH2+])C1c1ccc(F)cc1 ZINC000020635368 171268598 /nfs/dbraw/zinc/26/85/98/171268598.db2.gz VKCRGAUAQYBYJF-UHFFFAOYSA-N 1 2 281.334 4.061 40 0 CIABLO Clc1ccc(Oc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000040443172 174263470 /nfs/dbraw/zinc/26/34/70/174263470.db2.gz GUAZMAQVIVSTET-UHFFFAOYSA-N 1 2 270.719 4.318 40 0 CIABLO Cc1cc[nH+]c(Nc2cc(Cl)cc(Cl)c2)c1 ZINC000199710616 525703675 /nfs/dbraw/zinc/70/36/75/525703675.db2.gz PFOQHVOECMEIPY-UHFFFAOYSA-N 1 2 253.132 4.440 40 0 CIABLO Clc1cccc(Cl)c1CNc1cccc[nH+]1 ZINC000019776915 566857605 /nfs/dbraw/zinc/85/76/05/566857605.db2.gz CWLVLNFZAKWQIW-UHFFFAOYSA-N 1 2 253.132 4.001 40 0 CIABLO Cc1cc[nH+]c(Nc2cccc(OC(F)(F)F)c2)c1 ZINC000199719871 567049708 /nfs/dbraw/zinc/04/97/08/567049708.db2.gz XOYKCGIXWGIIGV-UHFFFAOYSA-N 1 2 268.238 4.032 40 0 CIABLO Cc1cc(N2CCCC[C@@H]2C(C)C)[nH+]c2c(O)cccc12 ZINC000685938476 567106252 /nfs/dbraw/zinc/10/62/52/567106252.db2.gz UJVVXMKVIZPHDD-OAHLLOKOSA-N 1 2 284.403 4.264 40 0 CIABLO Clc1ccc(NC2=[NH+]CCCS2)c2ccccc12 ZINC000001673993 567840982 /nfs/dbraw/zinc/84/09/82/567840982.db2.gz MYPICNWHTFGUDI-UHFFFAOYSA-N 1 2 276.792 4.398 40 0 CIABLO C[C@H]1C[C@H](c2ccccc2)Nc2[nH+]c3ccccc3n21 ZINC000013216345 567865195 /nfs/dbraw/zinc/86/51/95/567865195.db2.gz VAGIBOBEIYQCAC-SWLSCSKDSA-N 1 2 263.344 4.154 40 0 CIABLO CC(C)[C@H]1C(=O)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000013563300 567866791 /nfs/dbraw/zinc/86/67/91/567866791.db2.gz LXVGVXNRKSJPEM-YZGWKJHDSA-N 1 2 293.410 4.304 40 0 CIABLO Cc1cc(Nc2ccccc2)[nH+]cc1[C@@H](O)c1ccccc1 ZINC000072223319 567922131 /nfs/dbraw/zinc/92/21/31/567922131.db2.gz JJDPEOHVTWDLJC-IBGZPJMESA-N 1 2 290.366 4.215 40 0 CIABLO CC[C@H](C)Nc1nc(Nc2ccc(C)cc2)cc(C2CC2)[nH+]1 ZINC000329065701 570338186 /nfs/dbraw/zinc/33/81/86/570338186.db2.gz XTZBODHWFTWLAO-ZDUSSCGKSA-N 1 2 296.418 4.038 40 0 CIABLO Cc1ccc([C@H]2CC(=O)[C@H](C)[C@H](c3ccc(C)cc3)[NH2+]2)cc1 ZINC000057218379 570388175 /nfs/dbraw/zinc/38/81/75/570388175.db2.gz CIIGQBBCLUPVRT-QKYXUNIQSA-N 1 2 293.410 4.284 40 0 CIABLO Cc1cc(SC(C)(C)C)c[nH+]c1N1CCCCC1 ZINC000072222471 256706003 /nfs/dbraw/zinc/70/60/03/256706003.db2.gz UNXPNSLJYFKXGS-UHFFFAOYSA-N 1 2 264.438 4.271 40 0 CIABLO c1ccc(NN2C(c3ccccc3)=[NH+][C@@H]3CCCC[C@H]32)cc1 ZINC000006222886 170183685 /nfs/dbraw/zinc/18/36/85/170183685.db2.gz UXVLZFXHDHJVJW-QZTJIDSGSA-N 1 2 291.398 4.087 40 0 CIABLO Cc1cc[nH+]c(Nc2cccc(C(F)(F)F)c2)c1 ZINC000199719940 567048525 /nfs/dbraw/zinc/04/85/25/567048525.db2.gz KBFSAOPDZUOQAE-UHFFFAOYSA-N 1 2 252.239 4.152 40 0 CIABLO CCCC[NH+]1C=CC(=C(N=O)c2ccccc2)C=C1 ZINC000136258291 567084688 /nfs/dbraw/zinc/08/46/88/567084688.db2.gz JETYPRPDEPXTJI-UHFFFAOYSA-N 1 2 254.333 4.307 40 0 CIABLO CC(C)c1cc(N2CCCC[C@@H]2C)[nH+]c2c(O)cccc12 ZINC000685938441 567106856 /nfs/dbraw/zinc/10/68/56/567106856.db2.gz SDHDEUMJHJUQEF-ZDUSSCGKSA-N 1 2 284.403 4.443 40 0 CIABLO CCCc1cc([C@@H]2CCCCC[N@@H+]2Cc2cccnc2)no1 ZINC000019525411 567878248 /nfs/dbraw/zinc/87/82/48/567878248.db2.gz ULCKZDHUHFAMDS-SFHVURJKSA-N 1 2 299.418 4.139 40 0 CIABLO CCCc1cc([C@@H]2CCCCC[N@H+]2Cc2cccnc2)no1 ZINC000019525411 567878250 /nfs/dbraw/zinc/87/82/50/567878250.db2.gz ULCKZDHUHFAMDS-SFHVURJKSA-N 1 2 299.418 4.139 40 0 CIABLO Cc1cccn2cc(-c3ccccc3Br)[nH+]c12 ZINC000105689848 567899635 /nfs/dbraw/zinc/89/96/35/567899635.db2.gz FLRACHLPIUFCEM-UHFFFAOYSA-N 1 2 287.160 4.072 40 0 CIABLO CCCN(CCC)c1cc(C)c(C(=O)c2ccccc2)c[nH+]1 ZINC000072223286 567922244 /nfs/dbraw/zinc/92/22/44/567922244.db2.gz XDGKWFQUHUCYAC-UHFFFAOYSA-N 1 2 296.414 4.247 40 0 CIABLO Cc1[nH+]c(Nc2ccccc2)ccc1[C@@H](O)c1ccccc1 ZINC000072224361 567922690 /nfs/dbraw/zinc/92/26/90/567922690.db2.gz OLAVAORQDYESFB-IBGZPJMESA-N 1 2 290.366 4.215 40 0 CIABLO C[C@@H]1CCCc2[nH+]c(-c3ccc(Cl)s3)cn21 ZINC000258429977 567931070 /nfs/dbraw/zinc/93/10/70/567931070.db2.gz ORSIIAQXAWLQQC-MRVPVSSYSA-N 1 2 252.770 4.162 40 0 CIABLO Cc1cc[nH+]c(Nc2cc(C(F)(F)F)ccc2F)c1 ZINC000228948673 525704200 /nfs/dbraw/zinc/70/42/00/525704200.db2.gz OJPHDXBZVZJMGS-UHFFFAOYSA-N 1 2 270.229 4.292 40 0 CIABLO Cc1cc2[nH+]c(-c3ccc(Cl)c(N)c3)[nH]c2c(C)c1 ZINC000070462793 566866145 /nfs/dbraw/zinc/86/61/45/566866145.db2.gz TZBFSLGFBKMLGH-UHFFFAOYSA-N 1 2 271.751 4.082 40 0 CIABLO C[C@H]1CC[C@H](C)[NH+]1c1ccc(N2CCCCCC2)c(N)c1 ZINC000008701424 567081835 /nfs/dbraw/zinc/08/18/35/567081835.db2.gz QJLFVPBZBLWBRE-GJZGRUSLSA-N 1 2 287.451 4.026 40 0 CIABLO CC(C)c1cc(N2CCCC[C@H]2C)[nH+]c2c(O)cccc12 ZINC000685938440 567105783 /nfs/dbraw/zinc/10/57/83/567105783.db2.gz SDHDEUMJHJUQEF-CYBMUJFWSA-N 1 2 284.403 4.443 40 0 CIABLO CCCc1cc([C@H]2CCCCC[N@@H+]2Cc2ccccn2)no1 ZINC000019525410 567877897 /nfs/dbraw/zinc/87/78/97/567877897.db2.gz DFGIMGCVPQOLSR-GOSISDBHSA-N 1 2 299.418 4.139 40 0 CIABLO CCCc1cc([C@H]2CCCCC[N@H+]2Cc2ccccn2)no1 ZINC000019525410 567877898 /nfs/dbraw/zinc/87/78/98/567877898.db2.gz DFGIMGCVPQOLSR-GOSISDBHSA-N 1 2 299.418 4.139 40 0 CIABLO CC[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000055562794 567894399 /nfs/dbraw/zinc/89/43/99/567894399.db2.gz MLPXDRONNNYCQN-LNLFQRSKSA-N 1 2 279.383 4.058 40 0 CIABLO C[C@H]1CCCn2cc(-c3cccc(Br)c3)[nH+]c21 ZINC000258432893 567930983 /nfs/dbraw/zinc/93/09/83/567930983.db2.gz OVEZYEIANIEIKO-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO Cc1ccccc1[C@@H](NC(=S)Nc1cc[nH+]cc1)C(C)C ZINC000225762652 230399617 /nfs/dbraw/zinc/39/96/17/230399617.db2.gz UOAWUKBHGLTXMU-INIZCTEOSA-N 1 2 299.443 4.074 40 0 CIABLO CC(C)(C)c1ccc(-c2[nH]c3ccc(N)cc3[nH+]2)cc1 ZINC000022147779 171357215 /nfs/dbraw/zinc/35/72/15/171357215.db2.gz DICOHQUCEYVYRE-UHFFFAOYSA-N 1 2 265.360 4.110 40 0 CIABLO O=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000001202905 566900300 /nfs/dbraw/zinc/90/03/00/566900300.db2.gz KNKOJSYQFMMPDA-RDGPPVDQSA-N 1 2 291.394 4.058 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(F)c(C(F)(F)F)c2)c1 ZINC000199716447 567048945 /nfs/dbraw/zinc/04/89/45/567048945.db2.gz OKXXYOHNRBDPCB-UHFFFAOYSA-N 1 2 270.229 4.292 40 0 CIABLO COc1cc(Nc2cc(C)cc[nH+]2)cc(C(F)(F)F)c1 ZINC000199714483 567049529 /nfs/dbraw/zinc/04/95/29/567049529.db2.gz NSSSCTHJYTZAJV-UHFFFAOYSA-N 1 2 282.265 4.161 40 0 CIABLO CC(C)c1cc(N2CCC[C@@H](C)C2)[nH+]c2c(O)cccc12 ZINC000685938481 567106480 /nfs/dbraw/zinc/10/64/80/567106480.db2.gz UPSKMFHWTOEKNY-CYBMUJFWSA-N 1 2 284.403 4.300 40 0 CIABLO CCC[C@H]1C(=O)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000002894721 567850405 /nfs/dbraw/zinc/85/04/05/567850405.db2.gz OWCTVXQJBQQGEI-NLWGTHIKSA-N 1 2 293.410 4.448 40 0 CIABLO Cc1cc([C@@H]2CCCCC[N@@H+]2Cc2ccccc2F)no1 ZINC000019119434 567877533 /nfs/dbraw/zinc/87/75/33/567877533.db2.gz RXXFVJAJNKTVBL-KRWDZBQOSA-N 1 2 288.366 4.239 40 0 CIABLO Cc1cc([C@@H]2CCCCC[N@H+]2Cc2ccccc2F)no1 ZINC000019119434 567877535 /nfs/dbraw/zinc/87/75/35/567877535.db2.gz RXXFVJAJNKTVBL-KRWDZBQOSA-N 1 2 288.366 4.239 40 0 CIABLO CC[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000055562796 567894349 /nfs/dbraw/zinc/89/43/49/567894349.db2.gz MLPXDRONNNYCQN-JENIJYKNSA-N 1 2 279.383 4.058 40 0 CIABLO CCC[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000055421300 567894619 /nfs/dbraw/zinc/89/46/19/567894619.db2.gz OWCTVXQJBQQGEI-BJLQDIEVSA-N 1 2 293.410 4.448 40 0 CIABLO Cc1cc(Nc2ccccc2)[nH+]cc1[C@H](O)c1ccccc1 ZINC000072223318 567922176 /nfs/dbraw/zinc/92/21/76/567922176.db2.gz JJDPEOHVTWDLJC-LJQANCHMSA-N 1 2 290.366 4.215 40 0 CIABLO Cc1cc([C@@H](O)c2ccccc2)c[nH+]c1Nc1ccccc1 ZINC000072222280 567922189 /nfs/dbraw/zinc/92/21/89/567922189.db2.gz IECKGIOVKROHLM-SFHVURJKSA-N 1 2 290.366 4.215 40 0 CIABLO CCN(CC)c1ccc(SC(C)(C)C)c(C)[nH+]1 ZINC000072224316 567922768 /nfs/dbraw/zinc/92/27/68/567922768.db2.gz CNGMIHCEUMXAOM-UHFFFAOYSA-N 1 2 252.427 4.127 40 0 CIABLO Cc1cc[nH+]c(Nc2cc(Cl)ccc2Cl)c1 ZINC000228950541 570251532 /nfs/dbraw/zinc/25/15/32/570251532.db2.gz PVSKMZOJODDNDF-UHFFFAOYSA-N 1 2 253.132 4.440 40 0 CIABLO COc1ccc2[nH+]c(Nc3ccc(C)cc3N)cc(C)c2c1 ZINC000005337201 170086910 /nfs/dbraw/zinc/08/69/10/170086910.db2.gz IEYBTOMFVFUREH-UHFFFAOYSA-N 1 2 293.370 4.186 40 0 CIABLO CCCc1[nH]c2c(ccc(-c3nc4ccccc4[nH]3)c2C)[nH+]1 ZINC000021999615 171348313 /nfs/dbraw/zinc/34/83/13/171348313.db2.gz SBBVIMUTABACJJ-UHFFFAOYSA-N 1 2 290.370 4.367 40 0 CIABLO CCCc1[nH]c2ccc(-c3nc4ccccc4[nH]3)c(C)c2[nH+]1 ZINC000021999615 171348315 /nfs/dbraw/zinc/34/83/15/171348315.db2.gz SBBVIMUTABACJJ-UHFFFAOYSA-N 1 2 290.370 4.367 40 0 CIABLO C[C@@H](CCc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1 ZINC000013216241 567865145 /nfs/dbraw/zinc/86/51/45/567865145.db2.gz USCQBMRIOYIMQD-LBPRGKRZSA-N 1 2 290.370 4.176 40 0 CIABLO C[C@H]1C[C@@H](c2ccccc2)Nc2[nH+]c3ccccc3n21 ZINC000013216347 567865400 /nfs/dbraw/zinc/86/54/00/567865400.db2.gz VAGIBOBEIYQCAC-WFASDCNBSA-N 1 2 263.344 4.154 40 0 CIABLO Cc1[nH+]c(Nc2ccccc2)ccc1[C@H](O)c1ccccc1 ZINC000072224360 567922489 /nfs/dbraw/zinc/92/24/89/567922489.db2.gz OLAVAORQDYESFB-LJQANCHMSA-N 1 2 290.366 4.215 40 0 CIABLO C=Cc1ccc(N2CCCc3ccccc32)[nH+]c1C ZINC000072224970 567922543 /nfs/dbraw/zinc/92/25/43/567922543.db2.gz APIGAYQAJSXAAJ-UHFFFAOYSA-N 1 2 250.345 4.117 40 0 CIABLO C[C@H]1CCCc2[nH+]c(-c3ccc(Cl)s3)cn21 ZINC000258429981 567931060 /nfs/dbraw/zinc/93/10/60/567931060.db2.gz ORSIIAQXAWLQQC-QMMMGPOBSA-N 1 2 252.770 4.162 40 0 CIABLO CC[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(C)cc1C ZINC000225717446 567954761 /nfs/dbraw/zinc/95/47/61/567954761.db2.gz KGVUZELUMUWZHZ-INIZCTEOSA-N 1 2 299.443 4.136 40 0 CIABLO CC(C)(C)Nc1nc(Nc2ccc(O)cc2)cc(C2CC2)[nH+]1 ZINC000329015850 202151736 /nfs/dbraw/zinc/15/17/36/202151736.db2.gz NCPHGKOCCHOMNM-UHFFFAOYSA-N 1 2 298.390 4.014 40 0 CIABLO Cc1cc2[nH]c(-c3ccc(N)c(Cl)c3)[nH+]c2cc1C ZINC000045954335 175389012 /nfs/dbraw/zinc/38/90/12/175389012.db2.gz HHDQXBXERIMTLL-UHFFFAOYSA-N 1 2 271.751 4.082 40 0 CIABLO Cc1ccc(C[N@H+](Cc2cccs2)Cc2cccnc2)o1 ZINC000072398310 176396536 /nfs/dbraw/zinc/39/65/36/176396536.db2.gz UGKFTCXWAWWEMZ-UHFFFAOYSA-N 1 2 298.411 4.247 40 0 CIABLO Cc1ccc(C[N@@H+](Cc2cccs2)Cc2cccnc2)o1 ZINC000072398310 176396537 /nfs/dbraw/zinc/39/65/37/176396537.db2.gz UGKFTCXWAWWEMZ-UHFFFAOYSA-N 1 2 298.411 4.247 40 0 CIABLO CCOc1ccc(-c2[nH]c3c(cc(C)cc3C)[nH+]2)cc1 ZINC000070462782 566864939 /nfs/dbraw/zinc/86/49/39/566864939.db2.gz AYLMSPOWAQVOIS-UHFFFAOYSA-N 1 2 266.344 4.245 40 0 CIABLO CCc1ccc(-c2[nH]c3c(cc(C)cc3C)[nH+]2)cc1 ZINC000070462751 566866357 /nfs/dbraw/zinc/86/63/57/566866357.db2.gz JFAGCPVXBYPZAE-UHFFFAOYSA-N 1 2 250.345 4.409 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(Br)cc2F)c1 ZINC000199715701 567048916 /nfs/dbraw/zinc/04/89/16/567048916.db2.gz KRBQEZZVUOGYBQ-UHFFFAOYSA-N 1 2 281.128 4.035 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(Cl)c(Cl)c2)c1 ZINC000199710375 567049516 /nfs/dbraw/zinc/04/95/16/567049516.db2.gz BFNHZTXDDMZPDJ-UHFFFAOYSA-N 1 2 253.132 4.440 40 0 CIABLO C[C@@H]1C[C@@H](c2ccccc2)Nc2[nH+]c3ccccc3n21 ZINC000013216277 567865138 /nfs/dbraw/zinc/86/51/38/567865138.db2.gz VAGIBOBEIYQCAC-DOMZBBRYSA-N 1 2 263.344 4.154 40 0 CIABLO c1cc(SC2CCCCC2)ncc1C1=[NH+]CCC1 ZINC000072217222 567919818 /nfs/dbraw/zinc/91/98/18/567919818.db2.gz WZMSYDKHNINVGU-UHFFFAOYSA-N 1 2 260.406 4.089 40 0 CIABLO CCCN(CCC)c1[nH+]cc([C@@H](O)c2ccccc2)cc1C ZINC000072222253 567922042 /nfs/dbraw/zinc/92/20/42/567922042.db2.gz YMQCJUAVNVHXQA-SFHVURJKSA-N 1 2 298.430 4.098 40 0 CIABLO Cc1[nH+]c(N2CCCCC2)ccc1SC(C)(C)C ZINC000072224558 567922532 /nfs/dbraw/zinc/92/25/32/567922532.db2.gz QFGHDXHAMVXONX-UHFFFAOYSA-N 1 2 264.438 4.271 40 0 CIABLO C[C@H]1CCCc2[nH+]c(-c3ccc(Br)s3)cn21 ZINC000258228449 567930907 /nfs/dbraw/zinc/93/09/07/567930907.db2.gz GVFVGDCKBXXKIM-QMMMGPOBSA-N 1 2 297.221 4.271 40 0 CIABLO C[C@@H]1CC[C@H](C)[N@H+]1c1ccc(N2CCCCCC2)c(N)c1 ZINC000017957903 567943297 /nfs/dbraw/zinc/94/32/97/567943297.db2.gz QJLFVPBZBLWBRE-GASCZTMLSA-N 1 2 287.451 4.026 40 0 CIABLO C[C@@H]1CC[C@H](C)[N@@H+]1c1ccc(N2CCCCCC2)c(N)c1 ZINC000017957903 567943298 /nfs/dbraw/zinc/94/32/98/567943298.db2.gz QJLFVPBZBLWBRE-GASCZTMLSA-N 1 2 287.451 4.026 40 0 CIABLO CC[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(C)cc1C ZINC000225717422 567954698 /nfs/dbraw/zinc/95/46/98/567954698.db2.gz KGVUZELUMUWZHZ-MRXNPFEDSA-N 1 2 299.443 4.136 40 0 CIABLO CC(C)[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000055246706 570242058 /nfs/dbraw/zinc/24/20/58/570242058.db2.gz LXVGVXNRKSJPEM-YSIASYRMSA-N 1 2 293.410 4.304 40 0 CIABLO Cc1ccccc1Nc1cc(C2CC2)[nH+]c(NC(C)(C)C)n1 ZINC000329033321 202162876 /nfs/dbraw/zinc/16/28/76/202162876.db2.gz QTPHBMHMSWTJSA-UHFFFAOYSA-N 1 2 296.418 4.038 40 0 CIABLO CC(C)n1c[nH+]cc1-c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000019697169 567080701 /nfs/dbraw/zinc/08/07/01/567080701.db2.gz MVDGWPTYBASOKY-UHFFFAOYSA-N 1 2 286.766 4.175 40 0 CIABLO CCCc1cc([C@@H]2CCCCC[N@@H+]2Cc2ccccn2)no1 ZINC000019525409 567878022 /nfs/dbraw/zinc/87/80/22/567878022.db2.gz DFGIMGCVPQOLSR-SFHVURJKSA-N 1 2 299.418 4.139 40 0 CIABLO CCCc1cc([C@@H]2CCCCC[N@H+]2Cc2ccccn2)no1 ZINC000019525409 567878023 /nfs/dbraw/zinc/87/80/23/567878023.db2.gz DFGIMGCVPQOLSR-SFHVURJKSA-N 1 2 299.418 4.139 40 0 CIABLO Cc1cc[nH+]c(Nc2cccc(Cl)c2Cl)c1 ZINC000228959370 567906695 /nfs/dbraw/zinc/90/66/95/567906695.db2.gz IKCQQVAAZWSGDW-UHFFFAOYSA-N 1 2 253.132 4.440 40 0 CIABLO Cc1cc(N2CCCC[C@H]2C(C)C)[nH+]c2c(N)cccc12 ZINC000685938281 570389709 /nfs/dbraw/zinc/38/97/09/570389709.db2.gz OPRCBBURLMFCAW-INIZCTEOSA-N 1 2 283.419 4.140 40 0 CIABLO CC(C)C[NH+](Cc1cccc(S)c1)CC(C)C ZINC000095740017 185024521 /nfs/dbraw/zinc/02/45/21/185024521.db2.gz OPRRGJGUTWINSW-UHFFFAOYSA-N 1 2 251.439 4.089 40 0 CIABLO Cc1[nH+]c2cc(C)c(C)cc2n1CCOc1ccc(C)cc1 ZINC000007542442 170290225 /nfs/dbraw/zinc/29/02/25/170290225.db2.gz YXVFBSRVVVDXSA-UHFFFAOYSA-N 1 2 294.398 4.349 40 0 CIABLO Cc1c(N)[nH+]c2ccccc2c1-c1cccc(Cl)c1 ZINC000008306457 170330000 /nfs/dbraw/zinc/33/00/00/170330000.db2.gz UIAZDXHCVUTTRG-UHFFFAOYSA-N 1 2 268.747 4.446 40 0 CIABLO Cc1c(N)[nH+]c2ccccc2c1-c1ccc(Cl)cc1 ZINC000020506696 171228806 /nfs/dbraw/zinc/22/88/06/171228806.db2.gz AYRRXWBPDNHWAQ-UHFFFAOYSA-N 1 2 268.747 4.446 40 0 CIABLO O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000003886126 260013468 /nfs/dbraw/zinc/01/34/68/260013468.db2.gz KNKOJSYQFMMPDA-SEXKYXSUSA-N 1 2 291.394 4.058 40 0 CIABLO C[C@@H]1CCCc2[nH+]c(-c3ccccc3Br)cn21 ZINC000258295269 567931112 /nfs/dbraw/zinc/93/11/12/567931112.db2.gz JDRAZDKVDDZCDL-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO Cc1cccn2cc(-c3ccc(Br)cc3)[nH+]c12 ZINC000004235073 567019058 /nfs/dbraw/zinc/01/90/58/567019058.db2.gz GAJMVAOCLIFBTK-UHFFFAOYSA-N 1 2 287.160 4.072 40 0 CIABLO CC(C)c1cc(N2CCC(C)CC2)[nH+]c2c(O)cccc12 ZINC000685938555 567105912 /nfs/dbraw/zinc/10/59/12/567105912.db2.gz WGYTUYPTFYBOLJ-UHFFFAOYSA-N 1 2 284.403 4.300 40 0 CIABLO C1CCCC(N[NH2+]C2CCCCCCC2)CCC1 ZINC000019167428 567877293 /nfs/dbraw/zinc/87/72/93/567877293.db2.gz CEEWGZAAAMDQMD-UHFFFAOYSA-N 1 2 252.446 4.306 40 0 CIABLO Cc1cc(SC(C)(C)C)c[nH+]c1NC(C)(C)C ZINC000072222940 567891170 /nfs/dbraw/zinc/89/11/70/567891170.db2.gz PLECEJHHPYFYTL-UHFFFAOYSA-N 1 2 252.427 4.491 40 0 CIABLO c1cc(SC2CCCCC2)ncc1C1=[NH+]CCCC1 ZINC000072217252 567919994 /nfs/dbraw/zinc/91/99/94/567919994.db2.gz JMDHFRUXZBTHGI-UHFFFAOYSA-N 1 2 274.433 4.479 40 0 CIABLO C[C@H]1CCCn2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000258734862 567930993 /nfs/dbraw/zinc/93/09/93/567930993.db2.gz ZFDCALGVJDAEML-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO CC[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(C)c(C)c1 ZINC000225712924 567954758 /nfs/dbraw/zinc/95/47/58/567954758.db2.gz RGUFBZMKTDEYBE-INIZCTEOSA-N 1 2 299.443 4.136 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(Cl)cc2Cl)c1 ZINC000228952433 570251582 /nfs/dbraw/zinc/25/15/82/570251582.db2.gz HRQQVHCQVJOIIE-UHFFFAOYSA-N 1 2 253.132 4.440 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(C)cc2Br)c1 ZINC000228949408 570373244 /nfs/dbraw/zinc/37/32/44/570373244.db2.gz RRWPKBQCNJYKNV-UHFFFAOYSA-N 1 2 277.165 4.205 40 0 CIABLO CCCC[NH+](CCCC)Cc1ccccc1S ZINC000095740001 185024536 /nfs/dbraw/zinc/02/45/36/185024536.db2.gz DJFOGQCBQMDCOD-UHFFFAOYSA-N 1 2 251.439 4.378 40 0 CIABLO CCCN(CCC)c1[nH+]cc([C@H](O)c2ccccc2)cc1C ZINC000072222252 256706010 /nfs/dbraw/zinc/70/60/10/256706010.db2.gz YMQCJUAVNVHXQA-GOSISDBHSA-N 1 2 298.430 4.098 40 0 CIABLO c1ccc(NN2C(c3ccccc3)=[NH+][C@@H]3CCCC[C@@H]32)cc1 ZINC000006222885 170183673 /nfs/dbraw/zinc/18/36/73/170183673.db2.gz UXVLZFXHDHJVJW-MSOLQXFVSA-N 1 2 291.398 4.087 40 0 CIABLO CC(C)Nc1cc(-c2ccccc2)[nH+]c(NC(C)(C)C)n1 ZINC000243529305 519741050 /nfs/dbraw/zinc/74/10/50/519741050.db2.gz OCKIQTGPVJCKFV-UHFFFAOYSA-N 1 2 284.407 4.174 40 0 CIABLO CC(C)c1cc(N2CCC[C@H](C)C2)[nH+]c2c(O)cccc12 ZINC000685938482 567106105 /nfs/dbraw/zinc/10/61/05/567106105.db2.gz UPSKMFHWTOEKNY-ZDUSSCGKSA-N 1 2 284.403 4.300 40 0 CIABLO c1[nH]c(CN2c3ccccc3Sc3ccccc32)c[nH+]1 ZINC000001700060 567841827 /nfs/dbraw/zinc/84/18/27/567841827.db2.gz GGPTZLMWFHUIJV-UHFFFAOYSA-N 1 2 279.368 4.213 40 0 CIABLO c1[nH]cc(CN2c3ccccc3Sc3ccccc32)[nH+]1 ZINC000001700060 567841828 /nfs/dbraw/zinc/84/18/28/567841828.db2.gz GGPTZLMWFHUIJV-UHFFFAOYSA-N 1 2 279.368 4.213 40 0 CIABLO COc1cc2c(C)[nH+]cc(-c3ccccc3)c2cc1OC ZINC000001706018 567842081 /nfs/dbraw/zinc/84/20/81/567842081.db2.gz CBBPRAOIAJNYHI-UHFFFAOYSA-N 1 2 279.339 4.227 40 0 CIABLO C[C@@H]1C[C@H](c2ccccc2)Nc2[nH+]c3ccccc3n21 ZINC000013216275 567865355 /nfs/dbraw/zinc/86/53/55/567865355.db2.gz VAGIBOBEIYQCAC-IUODEOHRSA-N 1 2 263.344 4.154 40 0 CIABLO Cc1cc(Br)cn2cc(-c3ccsc3)[nH+]c12 ZINC000129831472 567899673 /nfs/dbraw/zinc/89/96/73/567899673.db2.gz VXZYEUORBKTURU-UHFFFAOYSA-N 1 2 293.189 4.134 40 0 CIABLO c1cnc(SC2CCCCC2)c(C2=[NH+]CCCC2)c1 ZINC000072217312 567919683 /nfs/dbraw/zinc/91/96/83/567919683.db2.gz DBWMRVQJNQHCHZ-UHFFFAOYSA-N 1 2 274.433 4.479 40 0 CIABLO c1cnc(SC2CCCCC2)c(C2=[NH+]CCC2)c1 ZINC000072217282 567919910 /nfs/dbraw/zinc/91/99/10/567919910.db2.gz NBVYFJVJUYHKBV-UHFFFAOYSA-N 1 2 260.406 4.089 40 0 CIABLO Cc1cc([C@H](O)c2ccccc2)c[nH+]c1Nc1ccccc1 ZINC000072222279 567922207 /nfs/dbraw/zinc/92/22/07/567922207.db2.gz IECKGIOVKROHLM-GOSISDBHSA-N 1 2 290.366 4.215 40 0 CIABLO CCCN(CCC)c1ccc([C@@H](O)c2ccccc2)c(C)[nH+]1 ZINC000072224334 567922527 /nfs/dbraw/zinc/92/25/27/567922527.db2.gz TZROMWYOFHBDCH-IBGZPJMESA-N 1 2 298.430 4.098 40 0 CIABLO CCCN(CCC)c1ccc([C@H](O)c2ccccc2)c(C)[nH+]1 ZINC000072224333 567922794 /nfs/dbraw/zinc/92/27/94/567922794.db2.gz TZROMWYOFHBDCH-LJQANCHMSA-N 1 2 298.430 4.098 40 0 CIABLO C[C@H]1CCCc2[nH+]c(-c3ccc(Br)cc3)cn21 ZINC000258389420 567930967 /nfs/dbraw/zinc/93/09/67/567930967.db2.gz NBYQXUGITINTFV-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO Sc1ccc2ccccc2c1C[NH2+]Cc1ccccc1 ZINC000001627327 567937468 /nfs/dbraw/zinc/93/74/68/567937468.db2.gz BLEHTALMHJHORQ-UHFFFAOYSA-N 1 2 279.408 4.418 40 0 in-vitro CIABLO CC(C)C[NH+](Cc1ccc(S)cc1)CC(C)C ZINC000095739993 185024625 /nfs/dbraw/zinc/02/46/25/185024625.db2.gz RFIKFSARQCPCTN-UHFFFAOYSA-N 1 2 251.439 4.089 40 0 CIABLO CCCCn1c2ccccc2n2cc(C(C)(C)C)[nH+]c21 ZINC000004725913 170006650 /nfs/dbraw/zinc/00/66/50/170006650.db2.gz IKVUIYUZLOGOOO-UHFFFAOYSA-N 1 2 269.392 4.387 40 0 CIABLO c1ccc(COc2ccc3c(c2)CCCC[NH2+]3)cc1 ZINC000071864300 176280478 /nfs/dbraw/zinc/28/04/78/176280478.db2.gz WFVIROBPMUDMMG-UHFFFAOYSA-N 1 2 253.345 4.014 40 0 CIABLO Cc1[nH]c2ccccc2c1CCc1[nH]c2ccccc2[nH+]1 ZINC000057326646 567103535 /nfs/dbraw/zinc/10/35/35/567103535.db2.gz XUOUSRXJHUVRBB-UHFFFAOYSA-N 1 2 275.355 4.138 40 0 CIABLO Cc1cc(C)c2c(c1)[nH+]ccc2Oc1cccc(N)c1 ZINC000064875317 567111308 /nfs/dbraw/zinc/11/13/08/567111308.db2.gz TXJPJCZJLVYHLJ-UHFFFAOYSA-N 1 2 264.328 4.226 40 0 CIABLO CC[C@H]1C(=O)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000013556287 567866540 /nfs/dbraw/zinc/86/65/40/567866540.db2.gz MLPXDRONNNYCQN-YQVWRLOYSA-N 1 2 279.383 4.058 40 0 CIABLO CCC[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000055421306 567894409 /nfs/dbraw/zinc/89/44/09/567894409.db2.gz OWCTVXQJBQQGEI-CMKODMSKSA-N 1 2 293.410 4.448 40 0 CIABLO c1ccc(Sc2ccc(C3=[NH+]CCCC3)cn2)cc1 ZINC000072217612 567920344 /nfs/dbraw/zinc/92/03/44/567920344.db2.gz OKOGZDUKLXDBCG-UHFFFAOYSA-N 1 2 268.385 4.206 40 0 CIABLO CCN(CC)c1cc(C)c(SC(C)(C)C)c[nH+]1 ZINC000072223274 567922274 /nfs/dbraw/zinc/92/22/74/567922274.db2.gz DKUDPVNYIRJMQL-UHFFFAOYSA-N 1 2 252.427 4.127 40 0 CIABLO CCCN(CCC)c1ccc(C(=O)c2ccccc2)c(C)[nH+]1 ZINC000072224328 567922496 /nfs/dbraw/zinc/92/24/96/567922496.db2.gz IZPWQTVNZGLGKS-UHFFFAOYSA-N 1 2 296.414 4.247 40 0 CIABLO C[C@@H]1CCCn2cc(-c3cccc(Br)c3)[nH+]c21 ZINC000258432898 567930930 /nfs/dbraw/zinc/93/09/30/567930930.db2.gz OVEZYEIANIEIKO-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO C[C@H]1CCCc2[nH+]c(-c3cccc(Br)c3)cn21 ZINC000258086154 567931004 /nfs/dbraw/zinc/93/10/04/567931004.db2.gz BJVKOCTZCXONTE-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO Nc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)[nH+]c2c1 ZINC000019807348 567944613 /nfs/dbraw/zinc/94/46/13/567944613.db2.gz PDBZMAGQGLAPHQ-UHFFFAOYSA-N 1 2 278.142 4.119 40 0 CIABLO Cc1ccccc1[C@H](NC(=S)Nc1cc[nH+]cc1)C(C)C ZINC000225762673 230399503 /nfs/dbraw/zinc/39/95/03/230399503.db2.gz UOAWUKBHGLTXMU-MRXNPFEDSA-N 1 2 299.443 4.074 40 0 CIABLO CC(C)C[NH+](Cc1ccccc1S)CC(C)C ZINC000095740018 185024869 /nfs/dbraw/zinc/02/48/69/185024869.db2.gz NCWQMNVLYWNIEQ-UHFFFAOYSA-N 1 2 251.439 4.089 40 0 CIABLO Fc1ccccc1C[N@H+](Cc1ccoc1)Cc1cccnc1 ZINC000072398308 526409837 /nfs/dbraw/zinc/40/98/37/526409837.db2.gz JGZYEKRDORKSES-UHFFFAOYSA-N 1 2 296.345 4.016 40 0 CIABLO Fc1ccccc1C[N@@H+](Cc1ccoc1)Cc1cccnc1 ZINC000072398308 526409839 /nfs/dbraw/zinc/40/98/39/526409839.db2.gz JGZYEKRDORKSES-UHFFFAOYSA-N 1 2 296.345 4.016 40 0 CIABLO Cc1cc2[nH+]c(-c3ccc(N)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462798 566865736 /nfs/dbraw/zinc/86/57/36/566865736.db2.gz VVISBJLDEATMGR-UHFFFAOYSA-N 1 2 271.751 4.082 40 0 CIABLO COc1ccc([NH2+]CCCn2ccc3ccccc32)cc1 ZINC000001758666 567843208 /nfs/dbraw/zinc/84/32/08/567843208.db2.gz MASCWROFKKUFGS-UHFFFAOYSA-N 1 2 280.371 4.152 40 0 CIABLO CCc1ccc(-c2[nH]c3cc(C)c(C)cc3[nH+]2)cc1 ZINC000070461512 567890062 /nfs/dbraw/zinc/89/00/62/567890062.db2.gz PRRWMSXITDUCNJ-UHFFFAOYSA-N 1 2 250.345 4.409 40 0 CIABLO C[C@@H]1CCCc2[nH+]c(-c3ccc(Br)cc3)cn21 ZINC000258389422 567931064 /nfs/dbraw/zinc/93/10/64/567931064.db2.gz NBYQXUGITINTFV-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO C[C@H]1CCCn2cc(-c3ccccc3Br)[nH+]c21 ZINC000258283771 567931079 /nfs/dbraw/zinc/93/10/79/567931079.db2.gz ISZWAWMRBMAGIW-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO CC(C)C[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccccc1 ZINC000225496265 567953797 /nfs/dbraw/zinc/95/37/97/567953797.db2.gz BSSOQSHITWGVPD-MRXNPFEDSA-N 1 2 299.443 4.155 40 0 CIABLO CC(C)[C@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000055246703 570242030 /nfs/dbraw/zinc/24/20/30/570242030.db2.gz LXVGVXNRKSJPEM-IHPCNDPISA-N 1 2 293.410 4.304 40 0 CIABLO c1ccc(NN2C(c3ccccc3)=[NH+][C@H]3CCCC[C@@H]32)cc1 ZINC000006222887 170183662 /nfs/dbraw/zinc/18/36/62/170183662.db2.gz UXVLZFXHDHJVJW-ROUUACIJSA-N 1 2 291.398 4.087 40 0 CIABLO Nc1cc(-c2ccccc2)[nH+]c2c(Br)cccc12 ZINC000019721719 170843215 /nfs/dbraw/zinc/84/32/15/170843215.db2.gz IABBREGIJYHAIA-UHFFFAOYSA-N 1 2 299.171 4.247 40 0 CIABLO Cc1cc2[nH+]c(-c3ccc(N)cc3Cl)[nH]c2c(C)c1 ZINC000070462800 566866219 /nfs/dbraw/zinc/86/62/19/566866219.db2.gz ZIQFVXIXHSEWGM-UHFFFAOYSA-N 1 2 271.751 4.082 40 0 CIABLO Cc1cc[nH+]c(Nc2ccccc2C(F)(F)F)c1 ZINC000199719730 567049568 /nfs/dbraw/zinc/04/95/68/567049568.db2.gz XYDGLKZQXARIQI-UHFFFAOYSA-N 1 2 252.239 4.152 40 0 CIABLO CCOC1=C/C(=[NH+]\Cc2ccccc2)CC(C)(C)C1 ZINC000015771479 567178960 /nfs/dbraw/zinc/17/89/60/567178960.db2.gz FDBHOJZZJJUOKZ-OBGWFSINSA-N 1 2 257.377 4.368 40 0 CIABLO Clc1ccccc1C(N1CCCCC1)[NH+]1CCCCC1 ZINC000019319635 567877266 /nfs/dbraw/zinc/87/72/66/567877266.db2.gz JHVCQIAKEPKKMP-UHFFFAOYSA-N 1 2 292.854 4.310 40 0 CIABLO CCCc1cc([C@H]2CCCCC[N@@H+]2Cc2cccnc2)no1 ZINC000019525412 567878183 /nfs/dbraw/zinc/87/81/83/567878183.db2.gz ULCKZDHUHFAMDS-GOSISDBHSA-N 1 2 299.418 4.139 40 0 CIABLO CCCc1cc([C@H]2CCCCC[N@H+]2Cc2cccnc2)no1 ZINC000019525412 567878184 /nfs/dbraw/zinc/87/81/84/567878184.db2.gz ULCKZDHUHFAMDS-GOSISDBHSA-N 1 2 299.418 4.139 40 0 CIABLO Cc1ccc(C[N@H+](Cc2cccs2)Cc2ccccn2)o1 ZINC000013990979 567912213 /nfs/dbraw/zinc/91/22/13/567912213.db2.gz OXFMFFDPDZIHLQ-UHFFFAOYSA-N 1 2 298.411 4.247 40 0 CIABLO Cc1ccc(C[N@@H+](Cc2cccs2)Cc2ccccn2)o1 ZINC000013990979 567912214 /nfs/dbraw/zinc/91/22/14/567912214.db2.gz OXFMFFDPDZIHLQ-UHFFFAOYSA-N 1 2 298.411 4.247 40 0 CIABLO C=Cc1c[nH+]c(N2CCCc3ccccc32)c(C)c1 ZINC000072222884 567922105 /nfs/dbraw/zinc/92/21/05/567922105.db2.gz ZOGZVDWVPLHFEA-UHFFFAOYSA-N 1 2 250.345 4.117 40 0 CIABLO Cc1[nH+]c(N2CCCCCC2)ccc1C(=O)c1ccccc1 ZINC000072224570 567922644 /nfs/dbraw/zinc/92/26/44/567922644.db2.gz QVUVVUGRRUZBOE-UHFFFAOYSA-N 1 2 294.398 4.001 40 0 CIABLO C=Cc1c[nH+]c(N2CCCc3ccccc32)cc1C ZINC000072223928 567922806 /nfs/dbraw/zinc/92/28/06/567922806.db2.gz MZBJDSJXSAJBFK-UHFFFAOYSA-N 1 2 250.345 4.117 40 0 CIABLO C[C@@H]1CCCc2[nH+]c(-c3cccc(Br)c3)cn21 ZINC000258086161 567931144 /nfs/dbraw/zinc/93/11/44/567931144.db2.gz BJVKOCTZCXONTE-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO CC[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(C)c(C)c1 ZINC000225712896 567954787 /nfs/dbraw/zinc/95/47/87/567954787.db2.gz RGUFBZMKTDEYBE-MRXNPFEDSA-N 1 2 299.443 4.136 40 0 CIABLO Cc1ccc([C@H]2CC(=O)[C@@H](C)[C@H](c3ccc(C)cc3)[NH2+]2)cc1 ZINC000057218381 570388167 /nfs/dbraw/zinc/38/81/67/570388167.db2.gz CIIGQBBCLUPVRT-XFQXTVEOSA-N 1 2 293.410 4.284 40 0 CIABLO C[C@H](CCc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1 ZINC000005503524 170105118 /nfs/dbraw/zinc/10/51/18/170105118.db2.gz USCQBMRIOYIMQD-GFCCVEGCSA-N 1 2 290.370 4.176 40 0 CIABLO CC[C@@H](C)Nc1nc(Nc2ccc(C)cc2)cc(C2CC2)[nH+]1 ZINC000329065700 522140548 /nfs/dbraw/zinc/14/05/48/522140548.db2.gz XTZBODHWFTWLAO-CYBMUJFWSA-N 1 2 296.418 4.038 40 0 CIABLO Cc1cc(-c2ccc(Cl)cc2)c(Br)c(N)[nH+]1 ZINC000096511239 567142445 /nfs/dbraw/zinc/14/24/45/567142445.db2.gz FKZJZUSPKVMNHK-UHFFFAOYSA-N 1 2 297.583 4.055 40 0 CIABLO Oc1ccc(-c2[nH+]c(-c3ccccc3)c3ccccn32)cc1 ZINC000000121464 567818993 /nfs/dbraw/zinc/81/89/93/567818993.db2.gz XSAZHBAJHBAHPP-UHFFFAOYSA-N 1 2 286.334 4.374 40 0 CIABLO CCN(CC)c1[nH+]cc(SC(C)(C)C)cc1C ZINC000072222236 567922194 /nfs/dbraw/zinc/92/21/94/567922194.db2.gz XPPUWXOCMPZHAI-UHFFFAOYSA-N 1 2 252.427 4.127 40 0 CIABLO Cc1cc(N2CCCCCC2)[nH+]cc1C(=O)c1ccccc1 ZINC000072223523 567922696 /nfs/dbraw/zinc/92/26/96/567922696.db2.gz SENPQHSYKPBBLK-UHFFFAOYSA-N 1 2 294.398 4.001 40 0 CIABLO C[C@@H]1CCCn2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000258734863 567930989 /nfs/dbraw/zinc/93/09/89/567930989.db2.gz ZFDCALGVJDAEML-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO C[C@@H]1CC[C@@H](C)[NH+]1c1ccc(N2CCCCCC2)c(N)c1 ZINC000008701425 567939052 /nfs/dbraw/zinc/93/90/52/567939052.db2.gz QJLFVPBZBLWBRE-HUUCEWRRSA-N 1 2 287.451 4.026 40 0 CIABLO CC(C)C[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccccc1 ZINC000225496298 567953785 /nfs/dbraw/zinc/95/37/85/567953785.db2.gz BSSOQSHITWGVPD-INIZCTEOSA-N 1 2 299.443 4.155 40 0 CIABLO CC[C@H](C)Nc1nc(NC(C)C)cc(-c2ccccc2)[nH+]1 ZINC000244149185 570268908 /nfs/dbraw/zinc/26/89/08/570268908.db2.gz UTWKHJQGLVAMJE-ZDUSSCGKSA-N 1 2 284.407 4.174 40 0 CIABLO Clc1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000000193590 570378650 /nfs/dbraw/zinc/37/86/50/570378650.db2.gz PIRPQJDQZWBMJH-UHFFFAOYSA-N 1 2 274.776 4.280 40 0 CIABLO Cc1cc(Nc2ccc(F)cc2N)[nH+]c2ccccc12 ZINC000005337040 170087046 /nfs/dbraw/zinc/08/70/46/170087046.db2.gz NISNWYPJFYDQIT-UHFFFAOYSA-N 1 2 267.307 4.008 40 0 CIABLO Cc1cc(NC(=S)Nc2ccccc2)c2ccccc2[nH+]1 ZINC000006275742 170187403 /nfs/dbraw/zinc/18/74/03/170187403.db2.gz JJAPYQHIAAIJHB-UHFFFAOYSA-N 1 2 293.395 4.352 40 0 CIABLO Clc1ccc(CNc2cccc[nH+]2)cc1Cl ZINC000008699344 170346276 /nfs/dbraw/zinc/34/62/76/170346276.db2.gz NLDMHWMMTUHSTN-UHFFFAOYSA-N 1 2 253.132 4.001 40 0 CIABLO CC(C)Nc1cc(-c2ccccc2)[nH+]c(NC2CCCC2)n1 ZINC000242962736 519740988 /nfs/dbraw/zinc/74/09/88/519740988.db2.gz HJVRGGFCFNVRNT-UHFFFAOYSA-N 1 2 296.418 4.318 40 0 CIABLO C[C@@H]1CCCn2cc(-c3ccccc3Br)[nH+]c21 ZINC000258283773 567931109 /nfs/dbraw/zinc/93/11/09/567931109.db2.gz ISZWAWMRBMAGIW-SNVBAGLBSA-N 1 2 291.192 4.210 40 0 CIABLO CC(C)c1cc(N2CCCCC2)[nH+]c2c(O)cccc12 ZINC000685938195 567106466 /nfs/dbraw/zinc/10/64/66/567106466.db2.gz LOMQPWWJABVONS-UHFFFAOYSA-N 1 2 270.376 4.054 40 0 CIABLO Nc1cc(-c2ccccc2)[nH+]c2ccc(Br)cc12 ZINC000019721336 567878501 /nfs/dbraw/zinc/87/85/01/567878501.db2.gz NMXLJOMBCSCYDH-UHFFFAOYSA-N 1 2 299.171 4.247 40 0 CIABLO C[C@H]1CCCc2[nH+]c(-c3ccccc3Br)cn21 ZINC000258295267 567931045 /nfs/dbraw/zinc/93/10/45/567931045.db2.gz JDRAZDKVDDZCDL-JTQLQIEISA-N 1 2 291.192 4.210 40 0 CIABLO c1ccc(-c2[nH+]c(-c3cccnc3)n3ccccc23)cc1 ZINC000015905896 570353588 /nfs/dbraw/zinc/35/35/88/570353588.db2.gz HBQUBFDIPDAPGC-UHFFFAOYSA-N 1 2 271.323 4.063 40 0 CIABLO Cc1cc[nH+]c(Nc2cccc(C(F)(F)F)c2F)c1 ZINC000228951069 570373321 /nfs/dbraw/zinc/37/33/21/570373321.db2.gz OLGGGDMEMSEPNP-UHFFFAOYSA-N 1 2 270.229 4.292 40 0 CIABLO Cc1cc[nH+]c(Nc2ccc(F)cc2Br)c1 ZINC000228952012 570373351 /nfs/dbraw/zinc/37/33/51/570373351.db2.gz ORWBFHGFASIZNC-UHFFFAOYSA-N 1 2 281.128 4.035 40 0 CIABLO Clc1ccc(CNc2cccc[nH+]2)c(Cl)c1 ZINC000008699345 170346222 /nfs/dbraw/zinc/34/62/22/170346222.db2.gz KVBBCXMVCGEOCN-UHFFFAOYSA-N 1 2 253.132 4.001 40 0 CIABLO Nc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)[nH+]c2c1 ZINC000022124682 171353819 /nfs/dbraw/zinc/35/38/19/171353819.db2.gz PABUOCACVZGTIN-UHFFFAOYSA-N 1 2 285.350 4.479 40 0 CIABLO Cc1cc(N)cc(Br)c1[NH2+]C1CCCCC1 ZINC000045958880 175389404 /nfs/dbraw/zinc/38/94/04/175389404.db2.gz PRALEURBYJNDMS-UHFFFAOYSA-N 1 2 283.213 4.084 40 0 CIABLO C[C@@H]1CCCc2[nH+]c(-c3ccc(Br)s3)cn21 ZINC000258228447 567931105 /nfs/dbraw/zinc/93/11/05/567931105.db2.gz GVFVGDCKBXXKIM-MRVPVSSYSA-N 1 2 297.221 4.271 40 0 CIABLO Cc1cc(N2CCCCC2)[nH+]cc1SC(C)(C)C ZINC000072223511 567922568 /nfs/dbraw/zinc/92/25/68/567922568.db2.gz GIUZFSBJYJJFQX-UHFFFAOYSA-N 1 2 264.438 4.271 40 0 CIABLO COc1cccc2c(Nc3ccc(F)cc3)cc(C)[nH+]c12 ZINC000000303382 567929623 /nfs/dbraw/zinc/92/96/23/567929623.db2.gz DVKOZHBMYIUVSP-UHFFFAOYSA-N 1 2 282.318 4.435 40 0 CIABLO CCCC[NH+](CCCC)Cc1ccc(S)cc1 ZINC000095739997 185024697 /nfs/dbraw/zinc/02/46/97/185024697.db2.gz XQHBMZFYTOQEJQ-UHFFFAOYSA-N 1 2 251.439 4.378 40 0 CIABLO c1ccc(NN2C(c3ccccc3)=[NH+][C@H]3CCCC[C@H]32)cc1 ZINC000006222888 170183669 /nfs/dbraw/zinc/18/36/69/170183669.db2.gz UXVLZFXHDHJVJW-ZWKOTPCHSA-N 1 2 291.398 4.087 40 0 CIABLO c1ccc2[nH+]c(C3C4CC5CC(C4)CC3C5)[nH]c2c1 ZINC000006664331 170223690 /nfs/dbraw/zinc/22/36/90/170223690.db2.gz UHUCPOSAGADTCY-UHFFFAOYSA-N 1 2 252.361 4.103 40 0 CIABLO Cc1cc(N2CCCC[C@H]2C(C)C)[nH+]c2c(O)cccc12 ZINC000685938475 567107191 /nfs/dbraw/zinc/10/71/91/567107191.db2.gz UJVVXMKVIZPHDD-HNNXBMFYSA-N 1 2 284.403 4.264 40 0 CIABLO Cc1cc([C@H]2CCCCC[N@@H+]2Cc2ccccc2F)no1 ZINC000019119437 567877513 /nfs/dbraw/zinc/87/75/13/567877513.db2.gz RXXFVJAJNKTVBL-QGZVFWFLSA-N 1 2 288.366 4.239 40 0 CIABLO Cc1cc([C@H]2CCCCC[N@H+]2Cc2ccccc2F)no1 ZINC000019119437 567877514 /nfs/dbraw/zinc/87/75/14/567877514.db2.gz RXXFVJAJNKTVBL-QGZVFWFLSA-N 1 2 288.366 4.239 40 0 CIABLO Cc1cc(NC(C)(C)C)[nH+]cc1SC(C)(C)C ZINC000072223984 567922777 /nfs/dbraw/zinc/92/27/77/567922777.db2.gz IZWQDMKRHWWNKO-UHFFFAOYSA-N 1 2 252.427 4.491 40 0 CIABLO Cc1[nH+]c(NC(C)(C)C)ccc1SC(C)(C)C ZINC000072225026 567922619 /nfs/dbraw/zinc/92/26/19/567922619.db2.gz DRKWWIDNHWTHTA-UHFFFAOYSA-N 1 2 252.427 4.491 40 0 CIABLO COc1cccc(Nc2cc(C)[nH+]c3c(OC)cccc23)c1 ZINC000000303388 567929522 /nfs/dbraw/zinc/92/95/22/567929522.db2.gz GWZXJEOGEGGFCW-UHFFFAOYSA-N 1 2 294.354 4.304 40 0 CIABLO Nc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)[nH+]c2c1 ZINC000019807317 567944784 /nfs/dbraw/zinc/94/47/84/567944784.db2.gz PWLVAIMYJLYMMO-UHFFFAOYSA-N 1 2 278.142 4.119 40 0 CIABLO COc1ccc(C(F)(F)F)cc1Nc1cc(C)cc[nH+]1 ZINC000228957109 570373256 /nfs/dbraw/zinc/37/32/56/570373256.db2.gz KGOHZDWUIWWPFZ-UHFFFAOYSA-N 1 2 282.265 4.161 40 0 CIABLO Cc1cc(N2CCCC[C@@H]2C(C)C)[nH+]c2c(N)cccc12 ZINC000685938282 570389723 /nfs/dbraw/zinc/38/97/23/570389723.db2.gz OPRCBBURLMFCAW-MRXNPFEDSA-N 1 2 283.419 4.140 40 0 CIABLO