smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cccc(Sc2nccc(N3CCNCC3)n2)c1 ZINC000084739660 135035060 /nfs/dbraw/zinc/03/50/60/135035060.db2.gz BTIMKDLQOJYTJL-UHFFFAOYSA-N 0 3 290.367 2.177 1 0 CEAFHN COC(=O)[C@@H]1CNCC[C@@H]1c1ccc(Cl)cc1 ZINC000026945696 171503743 /nfs/dbraw/zinc/50/37/43/171503743.db2.gz DXRLHHQCJXYHPB-VXGBXAGGSA-N 0 3 253.729 2.206 1 0 CEAFHN CO[C@H](CO)[C@@H](NC(C)(C)C)c1ccc(C)cc1 ZINC000040429386 174259441 /nfs/dbraw/zinc/25/94/41/174259441.db2.gz VBPXUXBDTHUSIJ-KGLIPLIRSA-N 0 3 251.370 2.432 1 0 CEAFHN O=C1c2ccccc2[N+]([O-])=C1c1ccc(CO)cc1 ZINC000045245165 175336311 /nfs/dbraw/zinc/33/63/11/175336311.db2.gz MYBPORWQRKNLDG-UHFFFAOYSA-N 0 3 253.257 2.006 1 0 CEAFHN O=[N+]1c2ccccc2C([O-])=C1c1ccc(CO)cc1 ZINC000045245165 175336312 /nfs/dbraw/zinc/33/63/12/175336312.db2.gz MYBPORWQRKNLDG-UHFFFAOYSA-N 0 3 253.257 2.006 1 0 CEAFHN COc1ccc2c(c1)oc1c2C[n+]2ccccc2[N-]C1=O ZINC000045369291 175363584 /nfs/dbraw/zinc/36/35/84/175363584.db2.gz IADROWGKULIMIX-UHFFFAOYSA-O 0 3 281.291 2.343 1 0 CEAFHN COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC1CCCCC1 ZINC000008679964 170345229 /nfs/dbraw/zinc/34/52/29/170345229.db2.gz ZWLNBYWWGZZDEZ-FZKCQIBNSA-N 0 3 295.423 2.344 1 0 CEAFHN CC(C)c1sc(N[C@H]2C[C@@H]3CC[C@H]2C3)nc1O ZINC000049112637 519807568 /nfs/dbraw/zinc/80/75/68/519807568.db2.gz HSBAWYZAAMESPW-RCWTZXSCSA-N 0 3 252.383 2.419 1 0 CEAFHN O[C@H]1c2ccccc2-c2c3c(cc4c2[C@H]1NCC4)OCO3 ZINC000014615640 290849023 /nfs/dbraw/zinc/84/90/23/290849023.db2.gz CKIYSMRPIBQTHQ-CVEARBPZSA-N 0 3 281.311 2.316 1 0 biogenic,in-vitro CEAFHN CN1CC[C@]23CC(=O)CC[C@]2(Cc2ccc(O)cc23)C1 ZINC000072170766 176333309 /nfs/dbraw/zinc/33/33/09/176333309.db2.gz WUCQEQZEZVRUJS-DLBZAZTESA-N 0 3 271.360 2.261 1 0 CEAFHN CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCO5 ZINC000085730718 571788103 /nfs/dbraw/zinc/78/81/03/571788103.db2.gz TVOFUERNMZTYRM-KDOFPFPSSA-N 0 3 297.354 2.384 1 0 endogenous,in-man CEAFHN COCCN[C@H]1CCC(=O)c2[nH]c3ccccc3c21 ZINC000006006915 170167753 /nfs/dbraw/zinc/16/77/53/170167753.db2.gz GNUWKYIUQKLQTH-LBPRGKRZSA-N 0 3 258.321 2.422 1 0 CEAFHN Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1 ZINC000038458305 174141878 /nfs/dbraw/zinc/14/18/78/174141878.db2.gz XJNOJISWTROLSF-UHFFFAOYSA-N 0 3 278.743 2.161 1 0 CEAFHN CNC1CN(c2ncnc3c4cc(Cl)ccc4oc32)C1 ZINC000049070614 521953616 /nfs/dbraw/zinc/95/36/16/521953616.db2.gz OYMJTEMKKMATMC-UHFFFAOYSA-N 0 3 288.738 2.437 1 0 CEAFHN CC(C)[C@@H](N)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000072123394 176320183 /nfs/dbraw/zinc/32/01/83/176320183.db2.gz FARIEFPCHKGZFJ-LLVKDONJSA-N 0 3 290.285 2.185 1 0 CEAFHN O=C(CNC[C@H]1CCCO1)Nc1ccccc1-n1cccc1 ZINC000004926778 170041711 /nfs/dbraw/zinc/04/17/11/170041711.db2.gz HOFDDOTWFNDAOG-CQSZACIVSA-N 0 3 299.374 2.184 3 0 CEAFHN c1ccc(-c2cccc3c2OC[C@H](C2=NCCN2)O3)cc1 ZINC000040431293 174259750 /nfs/dbraw/zinc/25/97/50/174259750.db2.gz MQSPJCMZCOHHPI-OAHLLOKOSA-N 0 3 280.327 2.495 1 0 CEAFHN C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O ZINC000015219699 571736649 /nfs/dbraw/zinc/73/66/49/571736649.db2.gz JUXRVSRUBIFVKE-LFIODWAZSA-N 0 3 256.349 2.119 1 0 endogenous,in-man CEAFHN N[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1 ZINC000014949337 170649770 /nfs/dbraw/zinc/64/97/70/170649770.db2.gz JZWIQUOOJPLTGM-INIZCTEOSA-N 0 3 272.392 2.479 1 0 CEAFHN CCNCc1nc2c(cnc3ccccc23)n1CC(C)(C)O ZINC000040891658 174429025 /nfs/dbraw/zinc/42/90/25/174429025.db2.gz PJUFHSKPZMMWLC-UHFFFAOYSA-N 0 3 298.390 2.465 1 0 CEAFHN CN(C)C[C@H]1CCOc2ccc(Cl)cc2C1=O ZINC000062625170 521879656 /nfs/dbraw/zinc/87/96/56/521879656.db2.gz HWCODPOCDUCBGO-SECBINFHSA-N 0 3 253.729 2.483 1 0 CEAFHN Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F ZINC000095572044 185010200 /nfs/dbraw/zinc/01/02/00/185010200.db2.gz LLIVYAMDALVWBN-CMPLNLGQSA-N 0 3 273.315 2.094 1 0 CEAFHN CN1CCC2(CC1)c1cc(Br)ccc1N[C@@H]2O ZINC000205436720 344528402 /nfs/dbraw/zinc/52/84/02/344528402.db2.gz DDNYHBDMEJGJCC-GFCCVEGCSA-N 0 3 297.196 2.156 2 0 CEAFHN O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32 ZINC000040411729 174254548 /nfs/dbraw/zinc/25/45/48/174254548.db2.gz SNFSUXQPFNJBTC-UHFFFAOYSA-N 0 3 283.375 2.371 1 0 CEAFHN CN1CCC=C([C@H]2SCC(=O)N2c2ccccc2)C1 ZINC000045286475 175353481 /nfs/dbraw/zinc/35/34/81/175353481.db2.gz BSRXRTYLTBWZAC-OAHLLOKOSA-N 0 3 274.389 2.354 1 0 CEAFHN COc1cc2c(cc1OC)[C@H]1[C@@H]3C(=CC[C@@H]1O)CCN3C2 ZINC000085531588 560073220 /nfs/dbraw/zinc/07/32/20/560073220.db2.gz PPXDSINXGXMGAE-XKQJLSEDSA-N 0 3 287.359 2.066 1 0 biogenic,in-vitro CEAFHN COc1cc2c(cc1O)[C@]13C[C@@H](OC)C=CC1=CCN3CC2 ZINC000015203660 560229160 /nfs/dbraw/zinc/22/91/60/560229160.db2.gz IHPMURIXWRKEKD-KSSFIOAISA-N 0 3 299.370 2.369 1 0 biogenic,in-vitro CEAFHN CC(C)CNC1=CC=C[C@](C)(NC(=O)C(C)(C)C)N1 ZINC000205428219 344528423 /nfs/dbraw/zinc/52/84/23/344528423.db2.gz YPVXTPWYOIGPSR-HNNXBMFYSA-N 0 3 265.401 2.111 2 0 CEAFHN C/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 ZINC000005954610 170162016 /nfs/dbraw/zinc/16/20/16/170162016.db2.gz KFIKGORTYFCONO-RCOCFKTFSA-N 0 3 293.407 2.121 1 0 CEAFHN Nc1ccccc1NC(=O)OCCN1CCCCC1 ZINC000029477367 171600016 /nfs/dbraw/zinc/60/00/16/171600016.db2.gz RJHKCUBJAACDMC-UHFFFAOYSA-N 0 3 263.341 2.303 1 0 CEAFHN C[C@@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072137636 176322926 /nfs/dbraw/zinc/32/29/26/176322926.db2.gz GMVYSAQXLALKBY-MRVPVSSYSA-N 0 3 291.738 2.185 3 0 CEAFHN COC(=O)[C@@H](C)Oc1cccc2sc(C(=N)N)cc21 ZINC000045337086 175360885 /nfs/dbraw/zinc/36/08/85/175360885.db2.gz XQRCKSBCQMSIKE-SSDOTTSWSA-N 0 3 278.333 2.126 1 0 CEAFHN Nc1nc2cc(NC(=O)c3ccccc3)ccc2[nH]1 ZINC000045365046 175362714 /nfs/dbraw/zinc/36/27/14/175362714.db2.gz CTYAYRIFIFAVFA-UHFFFAOYSA-N 0 3 252.277 2.397 1 0 CEAFHN Nc1nc2ccc(NC(=O)c3ccccc3)cc2[nH]1 ZINC000045365046 175362716 /nfs/dbraw/zinc/36/27/16/175362716.db2.gz CTYAYRIFIFAVFA-UHFFFAOYSA-N 0 3 252.277 2.397 1 0 CEAFHN O=C(c1ccco1)N1C[C@H]2CCCN(CC3CC3)[C@@H]2C1 ZINC000299843798 333187759 /nfs/dbraw/zinc/18/77/59/333187759.db2.gz YJPZIYFLUBHQIX-ZIAGYGMSSA-N 0 3 274.364 2.226 1 0 CEAFHN [O-]c1ccc(C[NH+]2CCC(CO)CC2)c2cccnc12 ZINC000095564670 185010331 /nfs/dbraw/zinc/01/03/31/185010331.db2.gz JLHUNPVPIUVCLR-UHFFFAOYSA-N 0 3 272.348 2.145 1 0 CEAFHN CC(C)N1CCN(Cc2ccsc2)C[C@@H]1CCO ZINC000022932665 171404661 /nfs/dbraw/zinc/40/46/61/171404661.db2.gz NKQSMBWTEGWFJJ-AWEZNQCLSA-N 0 3 268.426 2.025 3 0 CEAFHN CC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C ZINC000040492256 174292944 /nfs/dbraw/zinc/29/29/44/174292944.db2.gz OOXDBWQLHDXAPK-FXUDXRNXSA-N 0 3 287.359 2.284 1 0 CEAFHN CC(C)NC(=O)N1CC[C@H](N(C)C)[C@@H]1Cc1ccccc1 ZINC000299842426 333187951 /nfs/dbraw/zinc/18/79/51/333187951.db2.gz QSXBZVUCLLYXIO-HOTGVXAUSA-N 0 3 289.423 2.352 1 0 CEAFHN C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O ZINC000015219701 571736542 /nfs/dbraw/zinc/73/65/42/571736542.db2.gz JUXRVSRUBIFVKE-DOXNRDAMSA-N 0 3 256.349 2.119 1 0 endogenous,in-man CEAFHN Cc1ccc2nc(N3CCN4CCC3CC4)oc2c1 ZINC000045389011 175373866 /nfs/dbraw/zinc/37/38/66/175373866.db2.gz AJQZLGNJRZQIRM-UHFFFAOYSA-N 0 3 257.337 2.421 1 0 CEAFHN COc1ncc(C(=O)c2cccc(Cl)c2)c(O)c1OC ZINC000049525582 521774901 /nfs/dbraw/zinc/77/49/01/521774901.db2.gz YWALOBYSGBASAU-UHFFFAOYSA-N 0 3 293.706 2.277 1 0 CEAFHN CC(C)CNC1=CC=C[C@@](C)(NC(=O)C(C)(C)C)N1 ZINC000205428200 344528431 /nfs/dbraw/zinc/52/84/31/344528431.db2.gz YPVXTPWYOIGPSR-OAHLLOKOSA-N 0 3 265.401 2.111 2 0 CEAFHN c1ccc(-c2nn(NC3=NCCN3)c3ccccc32)cc1 ZINC000040411970 174254554 /nfs/dbraw/zinc/25/45/54/174254554.db2.gz LGHIUFSVZOSYAH-UHFFFAOYSA-N 0 3 277.331 2.206 1 0 CEAFHN COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@]31CCN(C)C2 ZINC000071404392 176155367 /nfs/dbraw/zinc/15/53/67/176155367.db2.gz GJRMHIXYLGOZSE-RVSPLBMKSA-N 0 3 289.375 2.074 1 0 CEAFHN CN1CCCN(Cc2coc(-c3ccc(O)cc3)n2)CC1 ZINC000072182000 176335074 /nfs/dbraw/zinc/33/50/74/176335074.db2.gz NUYGUKKPPVOSSD-UHFFFAOYSA-N 0 3 287.363 2.185 1 0 CEAFHN CN(C)CCc1nc(-c2cn(C)c3ccccc23)no1 ZINC000013860823 170605029 /nfs/dbraw/zinc/60/50/29/170605029.db2.gz AVEBCHZFMXCIIB-UHFFFAOYSA-N 0 3 270.336 2.332 1 0 CEAFHN O=C1OCC(OCCN2CCCC2)=C1c1ccccc1 ZINC000072173623 176333537 /nfs/dbraw/zinc/33/35/37/176333537.db2.gz BDLUUSDNELKBHN-UHFFFAOYSA-N 0 3 273.332 2.067 1 0 CEAFHN Cn1c2ccccc2c2c1[C@@H]1[C@H](N)CSCON1CC2 ZINC000026965088 171504022 /nfs/dbraw/zinc/50/40/22/171504022.db2.gz DROZCQHDCHBUIV-DOMZBBRYSA-N 0 3 289.404 2.041 1 0 CEAFHN CN1CCN([C@H]2CCCc3nc4ccccc4c(N)c32)CC1 ZINC000022443668 171387641 /nfs/dbraw/zinc/38/76/41/171387641.db2.gz PIZFVXBKRSWNLL-INIZCTEOSA-N 0 3 296.418 2.442 1 0 CEAFHN CCCN1CCC(N2c3ccccc3C(=O)C2=O)CC1 ZINC000095563743 185010261 /nfs/dbraw/zinc/01/02/61/185010261.db2.gz ZMHLLOSHNNKANA-UHFFFAOYSA-N 0 3 272.348 2.090 1 0 CEAFHN CC(C)(NC1CCCC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040420549 174257565 /nfs/dbraw/zinc/25/75/65/174257565.db2.gz POHXYUMXWOBJKO-UHFFFAOYSA-N 0 3 286.379 2.429 1 0 CEAFHN c1cc(CN2CCCC3(COC3)C2)cc2c1OCO2 ZINC000049111134 526422156 /nfs/dbraw/zinc/42/21/56/526422156.db2.gz YVIHSPUQYDDGFN-UHFFFAOYSA-N 0 3 261.321 2.028 1 0 CEAFHN NC(=O)c1cccc2nc([C@H]3CCN3C3CCCC3)[nH]c21 ZINC000040980967 581100562 /nfs/dbraw/zinc/10/05/62/581100562.db2.gz LWTMHOZZUWPLMD-CYBMUJFWSA-N 0 3 284.363 2.351 1 0 CEAFHN CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1 ZINC000045496307 522367380 /nfs/dbraw/zinc/36/73/80/522367380.db2.gz WMTZTXQJZSAPGO-RNCFNFMXSA-N 0 3 250.317 2.041 1 0 CEAFHN CN(C)CCN1C(=O)C[C@]2(C)Sc3ccccc3N=C12 ZINC000000480331 169652241 /nfs/dbraw/zinc/65/22/41/169652241.db2.gz VXBHOZLTAYQRMN-HNNXBMFYSA-N 0 3 289.404 2.375 1 0 CEAFHN COCCN[C@@H]1CCC(=O)c2[nH]c3ccccc3c21 ZINC000006385382 170197274 /nfs/dbraw/zinc/19/72/74/170197274.db2.gz GNUWKYIUQKLQTH-GFCCVEGCSA-N 0 3 258.321 2.422 1 0 CEAFHN N=C(N)N1N=C(c2ccccc2)C[C@H]1c1ccncc1 ZINC000072175535 176334346 /nfs/dbraw/zinc/33/43/46/176334346.db2.gz UMWXHHKHCCQXSZ-AWEZNQCLSA-N 0 3 265.320 2.126 1 0 CEAFHN COC(=O)[C@@H](c1ccccc1OC)[C@@H]1CCCCN1 ZINC000013747242 170588068 /nfs/dbraw/zinc/58/80/68/170588068.db2.gz WTAVBYHGJYGHET-JSGCOSHPSA-N 0 3 263.337 2.094 1 0 CEAFHN CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1 ZINC000040395505 174252949 /nfs/dbraw/zinc/25/29/49/174252949.db2.gz WMTZTXQJZSAPGO-ZANVPECISA-N 0 3 250.317 2.041 1 0 CEAFHN NC(=O)c1cccc2nc([C@@H]3CCN3C3CCCC3)[nH]c21 ZINC000040980965 581100549 /nfs/dbraw/zinc/10/05/49/581100549.db2.gz LWTMHOZZUWPLMD-ZDUSSCGKSA-N 0 3 284.363 2.351 1 0 CEAFHN Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F ZINC000095576724 185011310 /nfs/dbraw/zinc/01/13/10/185011310.db2.gz LLIVYAMDALVWBN-ZYHUDNBSSA-N 0 3 273.315 2.094 1 0 CEAFHN Clc1cc2ncc(N3CCNCC3)nc2cc1Cl ZINC000025967036 361634561 /nfs/dbraw/zinc/63/45/61/361634561.db2.gz YHIIYPAPGGCWLA-UHFFFAOYSA-N 0 3 283.162 2.346 1 0 CEAFHN Clc1cnc2oc(N3CCN4CCC3CC4)nc2c1 ZINC000045358233 175362208 /nfs/dbraw/zinc/36/22/08/175362208.db2.gz KZCFXYPUJPOLMF-UHFFFAOYSA-N 0 3 278.743 2.161 1 0 CEAFHN Cc1cccc(O[C@H]2COCCN(C3CCC3)C2)n1 ZINC000077265570 177246514 /nfs/dbraw/zinc/24/65/14/177246514.db2.gz UQXOJIVAZFUTTE-CQSZACIVSA-N 0 3 262.353 2.022 1 0 CEAFHN O=c1cc(-c2ccccc2)c(NCCN2CCCCC2)n[nH]1 ZINC000095604774 185015175 /nfs/dbraw/zinc/01/51/75/185015175.db2.gz LXQYIUPKMFXKCS-UHFFFAOYSA-N 0 3 298.390 2.335 1 0 CEAFHN CCNc1[nH]cc(C(N)=O)c2nc3ccc(F)cc3c1-2 ZINC000072122824 176320106 /nfs/dbraw/zinc/32/01/06/176320106.db2.gz VYCZGZDYYGZFCM-UHFFFAOYSA-N 0 3 272.283 2.386 1 0 CEAFHN CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072122824 176320108 /nfs/dbraw/zinc/32/01/08/176320108.db2.gz VYCZGZDYYGZFCM-UHFFFAOYSA-N 0 3 272.283 2.386 1 0 CEAFHN COc1ccc2c3c1O[C@@H]1C[C@@H](O)CC[C@]31CCN(C)C2 ZINC000095884323 394674582 /nfs/dbraw/zinc/67/45/82/394674582.db2.gz GJRMHIXYLGOZSE-DXCKQFNASA-N 0 3 289.375 2.074 2 0 CEAFHN CN1CC[C@](c2ccccc2)(N2CCCCC2)C1=O ZINC000071318896 176122604 /nfs/dbraw/zinc/12/26/04/176122604.db2.gz LBPAWUSEFJACHD-MRXNPFEDSA-N 0 3 258.365 2.230 1 0 CEAFHN CCC(=O)OC1(c2cccc(O)c2)CCN(C)CC1 ZINC000027878765 171535533 /nfs/dbraw/zinc/53/55/33/171535533.db2.gz MJKVIILPAOMVFT-UHFFFAOYSA-N 0 3 263.337 2.266 1 0 CEAFHN CCNCc1cncc(-c2ccc(F)cc2OC)n1 ZINC000071332074 176125133 /nfs/dbraw/zinc/12/51/33/176125133.db2.gz WPBRGSPFSJGKNQ-UHFFFAOYSA-N 0 3 261.300 2.401 1 0 CEAFHN CN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 ZINC000049111091 521894013 /nfs/dbraw/zinc/89/40/13/521894013.db2.gz HPJWGBHPCIQMHS-UHFFFAOYSA-N 0 3 294.358 2.186 1 0 CEAFHN COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 ZINC000000896053 574411105 /nfs/dbraw/zinc/41/11/05/574411105.db2.gz ZKLXUUYLEHCAMF-PJSAGSTRSA-N 0 3 297.354 2.122 1 0 endogenous,in-man CEAFHN CN1CCC2(CC1)c1cc(Br)ccc1N[C@H]2O ZINC000205436732 344528487 /nfs/dbraw/zinc/52/84/87/344528487.db2.gz DDNYHBDMEJGJCC-LBPRGKRZSA-N 0 3 297.196 2.156 2 0 CEAFHN CN(C1CCC1)C(C)(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040919243 581098884 /nfs/dbraw/zinc/09/88/84/581098884.db2.gz YFOLFXVCGRQQMD-UHFFFAOYSA-N 0 3 286.379 2.381 1 0 CEAFHN COc1ccc([C@@]23CCN(C)[C@H]2CC(=O)CC3)cc1OC ZINC000086036403 179221664 /nfs/dbraw/zinc/22/16/64/179221664.db2.gz DAHIQPJTGIHDGO-DLBZAZTESA-N 0 3 289.375 2.399 2 0 CEAFHN CC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCCCC1)C(=O)C2 ZINC000169333701 188659202 /nfs/dbraw/zinc/65/92/02/188659202.db2.gz HBXPJSRVQDQRSN-INWMFGNUSA-N 0 3 265.397 2.229 1 0 CEAFHN CN(C)C[C@@H]1CCOc2ccc(Cl)cc2C1=O ZINC000062625168 521849968 /nfs/dbraw/zinc/84/99/68/521849968.db2.gz HWCODPOCDUCBGO-VIFPVBQESA-N 0 3 253.729 2.483 1 0 CEAFHN CNc1nc(N2CC(N(C)C)C2)nc2ccc(Cl)cc21 ZINC000095555911 185008165 /nfs/dbraw/zinc/00/81/65/185008165.db2.gz FBESFXOTONWCII-UHFFFAOYSA-N 0 3 291.786 2.075 1 0 CEAFHN CN(C)CCN(C)Cc1coc(-c2ccc(O)cc2)n1 ZINC000072186150 176335843 /nfs/dbraw/zinc/33/58/43/176335843.db2.gz MJNPFJPISCTVEX-UHFFFAOYSA-N 0 3 275.352 2.041 1 0 CEAFHN O=C1c2cc3c(cc2[N+]([O-])=C1c1ccc(F)cc1)OCO3 ZINC000045290066 175354183 /nfs/dbraw/zinc/35/41/83/175354183.db2.gz HGDZIUAHHKLGFQ-UHFFFAOYSA-N 0 3 285.230 2.382 1 0 CEAFHN O=[N+]1c2cc3c(cc2C([O-])=C1c1ccc(F)cc1)OCO3 ZINC000045290066 175354184 /nfs/dbraw/zinc/35/41/84/175354184.db2.gz HGDZIUAHHKLGFQ-UHFFFAOYSA-N 0 3 285.230 2.382 1 0 CEAFHN CC(C)C1=Nc2cc(C(N)=O)ccc2CN1C1CC1 ZINC000045300397 175355088 /nfs/dbraw/zinc/35/50/88/175355088.db2.gz VVEMCVOYZBKBEA-UHFFFAOYSA-N 0 3 257.337 2.450 1 0 CEAFHN CCNCc1nc2c(cnc3ccccc23)n1CCCO ZINC000072175116 176334360 /nfs/dbraw/zinc/33/43/60/176334360.db2.gz SQLGWKPLVKYASX-UHFFFAOYSA-N 0 3 284.363 2.076 1 0 CEAFHN Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl ZINC000045387954 175373603 /nfs/dbraw/zinc/37/36/03/175373603.db2.gz PKPRDSSAMMLSLJ-UHFFFAOYSA-N 0 3 292.770 2.469 1 0 CEAFHN C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@H]1O ZINC000095635912 574417132 /nfs/dbraw/zinc/41/71/32/574417132.db2.gz JUXRVSRUBIFVKE-HJJSQFDVSA-N 0 3 256.349 2.119 1 0 endogenous,in-man CEAFHN CN(C)CCSc1nnc2[nH]c3ccccc3c2n1 ZINC000008855166 170357519 /nfs/dbraw/zinc/35/75/19/170357519.db2.gz ZQQKWPBAZWLBKA-UHFFFAOYSA-N 0 3 273.365 2.111 3 0 CEAFHN O=C1NCCC[C@]1(c1ccccc1)N1CCCCC1 ZINC000071315978 176122005 /nfs/dbraw/zinc/12/20/05/176122005.db2.gz YCKNLLPKOYSTDK-MRXNPFEDSA-N 0 3 258.365 2.278 1 0 CEAFHN N=C(N)N1N=C(c2ccccc2)C[C@@H]1c1ccncc1 ZINC000072175536 176334126 /nfs/dbraw/zinc/33/41/26/176334126.db2.gz UMWXHHKHCCQXSZ-CQSZACIVSA-N 0 3 265.320 2.126 1 0 CEAFHN CC(C)c1sc(N[C@H]2C[C@@H]3CC[C@H]2C3)nc1O ZINC000049112941 519828874 /nfs/dbraw/zinc/82/88/74/519828874.db2.gz HSBAWYZAAMESPW-VPOLOUISSA-N 0 3 252.383 2.419 1 0 CEAFHN O=C(CNC[C@@H]1CCCO1)Nc1ccccc1-n1cccc1 ZINC000004926773 170041862 /nfs/dbraw/zinc/04/18/62/170041862.db2.gz HOFDDOTWFNDAOG-AWEZNQCLSA-N 0 3 299.374 2.184 3 0 CEAFHN c1ccc(-c2cccc3c2OC[C@@H](C2=NCCN2)O3)cc1 ZINC000040431295 174260319 /nfs/dbraw/zinc/26/03/19/174260319.db2.gz MQSPJCMZCOHHPI-HNNXBMFYSA-N 0 3 280.327 2.495 1 0 CEAFHN CO[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 ZINC000085924468 560066309 /nfs/dbraw/zinc/06/63/09/560066309.db2.gz HATSAIPBKRRCME-AFAVFJNCSA-N 0 3 285.343 2.216 1 0 biogenic,in-vitro CEAFHN CN(C)CC[C@@H]1CN(C)C(=S)c2ccccc2O1 ZINC000026287120 171478345 /nfs/dbraw/zinc/47/83/45/171478345.db2.gz TUTQSIQOKDRNIA-LLVKDONJSA-N 0 3 264.394 2.007 1 0 CEAFHN CC(=O)NCCNc1[nH]ccc2nc3ccccc3c1-2 ZINC000040425284 174258831 /nfs/dbraw/zinc/25/88/31/174258831.db2.gz KCKQNIXWPLAQKH-UHFFFAOYSA-N 0 3 268.320 2.264 1 0 CEAFHN C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1O ZINC000145855450 571850609 /nfs/dbraw/zinc/85/06/09/571850609.db2.gz JUXRVSRUBIFVKE-BYRYDROYSA-N 0 3 256.349 2.119 1 0 endogenous,in-man CEAFHN O=C1CCc2cccc(OC[C@H](O)CN3CCCCC3)c21 ZINC000096941786 185134013 /nfs/dbraw/zinc/13/40/13/185134013.db2.gz YMVZHRHXNWZPAA-CQSZACIVSA-N 0 3 289.375 2.041 1 0 CEAFHN Cc1ccc(C(=O)CCN(CCO)C(C)(C)C)o1 ZINC000045357627 175362171 /nfs/dbraw/zinc/36/21/71/175362171.db2.gz LWZBVBBEWLVWMC-UHFFFAOYSA-N 0 3 253.342 2.254 1 0 CEAFHN c1csc(CN2CC[C@H]3[C@@H]2CCN3c2ncccn2)c1 ZINC000096092100 185095055 /nfs/dbraw/zinc/09/50/55/185095055.db2.gz ZKVLEMFNCKCHIK-KBPBESRZSA-N 0 3 286.404 2.391 1 0 CEAFHN Cc1nc(COC[C@H]2CCC[C@]23CNCCO3)cs1 ZINC000096160002 256813062 /nfs/dbraw/zinc/81/30/62/256813062.db2.gz NTPRQGJZDGNRAN-OCCSQVGLSA-N 0 3 282.409 2.127 1 0 CEAFHN CN1CCC=C([C@H]2SCC(=O)N2Cc2ccccc2)C1 ZINC000045301074 175354987 /nfs/dbraw/zinc/35/49/87/175354987.db2.gz GDUOJLYDLHEXOD-MRXNPFEDSA-N 0 3 288.416 2.350 1 0 CEAFHN CN(C)CCNc1ccc2ncc(-c3ccsc3)n2n1 ZINC000045335082 175360767 /nfs/dbraw/zinc/36/07/67/175360767.db2.gz ZJGPNMODLAEECK-UHFFFAOYSA-N 0 3 287.392 2.431 1 0 CEAFHN CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCO5 ZINC000085730714 571788019 /nfs/dbraw/zinc/78/80/19/571788019.db2.gz TVOFUERNMZTYRM-RDTXWAMCSA-N 0 3 297.354 2.384 1 0 endogenous,in-man CEAFHN COc1cc2ccc(=O)oc2cc1OCCN1CCCC1 ZINC000095591589 185013686 /nfs/dbraw/zinc/01/36/86/185013686.db2.gz SPFQDKKXCDLCFP-UHFFFAOYSA-N 0 3 289.331 2.276 1 0 CEAFHN Cc1cccc(C)c1-c1cnnc(CCN(C)C)n1 ZINC000045366266 175362514 /nfs/dbraw/zinc/36/25/14/175362514.db2.gz ASRQKQRIVCTYNQ-UHFFFAOYSA-N 0 3 256.353 2.260 1 0 CEAFHN Cn1ncc2c1CCOC21CCN(Cc2ccccc2)CC1 ZINC000072114477 176318228 /nfs/dbraw/zinc/31/82/28/176318228.db2.gz RIJKMUIRCGMPIS-UHFFFAOYSA-N 0 3 297.402 2.484 1 0 CEAFHN CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc32)C1 ZINC000096906167 185128053 /nfs/dbraw/zinc/12/80/53/185128053.db2.gz MJRWQKDJTQKTMJ-UHFFFAOYSA-N 0 3 297.406 2.278 1 0 CEAFHN c1ccc(CN2C[C@H](C3=NCCN3)Oc3ccccc32)cc1 ZINC000013518826 134687320 /nfs/dbraw/zinc/68/73/20/134687320.db2.gz ZUSUAMQUCDPBNO-QGZVFWFLSA-N 0 3 293.370 2.456 1 0 CEAFHN COC(=O)[C@H](C)Oc1cccc2sc(C(=N)N)cc21 ZINC000045337084 175360967 /nfs/dbraw/zinc/36/09/67/175360967.db2.gz XQRCKSBCQMSIKE-ZETCQYMHSA-N 0 3 278.333 2.126 1 0 CEAFHN O=C1NCCC[C@@]1(c1ccccc1)N1CCCCC1 ZINC000071315979 176122124 /nfs/dbraw/zinc/12/21/24/176122124.db2.gz YCKNLLPKOYSTDK-INIZCTEOSA-N 0 3 258.365 2.278 1 0 CEAFHN c1cc2c(cc1-c1cnc3c(c1)CCN3)CCNC2 ZINC000071333735 176126486 /nfs/dbraw/zinc/12/64/86/176126486.db2.gz RZYZZQBKJJEYGC-UHFFFAOYSA-N 0 3 251.333 2.362 1 0 CEAFHN COc1ccnc(CCc2nc3nccc(OC)c3[nH]2)c1 ZINC000072109809 176317358 /nfs/dbraw/zinc/31/73/58/176317358.db2.gz CGHCMKDMEHMAFF-UHFFFAOYSA-N 0 3 284.319 2.155 1 0 CEAFHN CN1CCC=C([C@@H]2SCC(=O)N2c2ccccc2)C1 ZINC000045286477 175353355 /nfs/dbraw/zinc/35/33/55/175353355.db2.gz BSRXRTYLTBWZAC-HNNXBMFYSA-N 0 3 274.389 2.354 1 0 CEAFHN CN1CCC=C([C@@H]2SCC(=O)N2Cc2ccccc2)C1 ZINC000045301076 175355147 /nfs/dbraw/zinc/35/51/47/175355147.db2.gz GDUOJLYDLHEXOD-INIZCTEOSA-N 0 3 288.416 2.350 1 0 CEAFHN CN1CC[C@@](c2ccccc2)(N2CCCCC2)C1=O ZINC000071318895 176122585 /nfs/dbraw/zinc/12/25/85/176122585.db2.gz LBPAWUSEFJACHD-INIZCTEOSA-N 0 3 258.365 2.230 1 0 CEAFHN c1csc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)c1 ZINC000107819379 186192945 /nfs/dbraw/zinc/19/29/45/186192945.db2.gz ZKVLEMFNCKCHIK-KGLIPLIRSA-N 0 3 286.404 2.391 1 0 CEAFHN CNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072138266 176322630 /nfs/dbraw/zinc/32/26/30/176322630.db2.gz TXLSLLWVOIBVGD-UHFFFAOYSA-N 0 3 291.738 2.057 1 0 CEAFHN NC(=O)c1cccc2[nH]c(C3CN(C4CCCC4)C3)nc21 ZINC000040829607 581100489 /nfs/dbraw/zinc/10/04/89/581100489.db2.gz PTDSTHHQYSGBJK-UHFFFAOYSA-N 0 3 284.363 2.004 1 0 CEAFHN CN1OC[C@@H]2CN[C@H](c3ccccc3Br)C[C@@H]21 ZINC000061943027 524030818 /nfs/dbraw/zinc/03/08/18/524030818.db2.gz CESKGZPTTIYFTC-XDTLVQLUSA-N 0 3 297.196 2.345 3 0 CEAFHN CCOCC1C(=O)NC(=O)C(CC)=C1Cc1ccccc1 ZINC000003833868 169914512 /nfs/dbraw/zinc/91/45/12/169914512.db2.gz BUFMBWYKRANNRV-OAHLLOKOSA-N 0 3 287.359 2.245 1 0 CEAFHN COC(=O)[C@H](CN)c1c[nH]c2cccc(Cl)c21 ZINC000027855635 171534031 /nfs/dbraw/zinc/53/40/31/171534031.db2.gz PTWHFDQVNOCJDD-SSDOTTSWSA-N 0 3 252.701 2.037 1 0 CEAFHN O=C1c2cc3c(cc2[N+]([O-])=C1c1ccccc1)OCO3 ZINC000045257701 175336751 /nfs/dbraw/zinc/33/67/51/175336751.db2.gz YXKZMCNSRULCJN-UHFFFAOYSA-N 0 3 267.240 2.243 1 0 CEAFHN O=[N+]1c2cc3c(cc2C([O-])=C1c1ccccc1)OCO3 ZINC000045257701 175336752 /nfs/dbraw/zinc/33/67/52/175336752.db2.gz YXKZMCNSRULCJN-UHFFFAOYSA-N 0 3 267.240 2.243 1 0 CEAFHN CCc1cnc2nc(N3CCN4CCC3CC4)oc2c1 ZINC000045365545 175362493 /nfs/dbraw/zinc/36/24/93/175362493.db2.gz PSCRTYZAAGWMLR-UHFFFAOYSA-N 0 3 272.352 2.070 1 0 CEAFHN CN(C)CC[C@H]1CN(C)C(=O)c2cc3ccccc3nc2O1 ZINC000026290392 171479382 /nfs/dbraw/zinc/47/93/82/171479382.db2.gz NHSIJNFKRXLXHL-ZDUSSCGKSA-N 0 3 299.374 2.020 1 0 CEAFHN CN1CCC=C([C@@H]2SCC(=O)N2c2cccc(O)c2)C1 ZINC000045289898 175353972 /nfs/dbraw/zinc/35/39/72/175353972.db2.gz BZKBULDEHOKLFO-HNNXBMFYSA-N 0 3 290.388 2.060 1 0 CEAFHN CN1CCC=C([C@H]2SCC(=O)N2c2cccc(O)c2)C1 ZINC000045289895 175354082 /nfs/dbraw/zinc/35/40/82/175354082.db2.gz BZKBULDEHOKLFO-OAHLLOKOSA-N 0 3 290.388 2.060 1 0 CEAFHN COc1ccccc1CN1CC[C@@]2(C[C@@H](OC)CO2)C1 ZINC000299842236 333187744 /nfs/dbraw/zinc/18/77/44/333187744.db2.gz DQMDGMOIYJJWNS-GDBMZVCRSA-N 0 3 277.364 2.075 1 0 CEAFHN C(O[C@H]1CC[C@H]2[C@@H]1OCCN2CC1CCOCC1)C1CC1 ZINC000299842486 333187958 /nfs/dbraw/zinc/18/79/58/333187958.db2.gz HANHVUDOZONGRF-ULQDDVLXSA-N 0 3 295.423 2.071 1 0 CEAFHN O=c1[nH]nc(NCCN2CCCCC2)cc1-c1ccccc1 ZINC000095604953 185015088 /nfs/dbraw/zinc/01/50/88/185015088.db2.gz ZOXMRNGTWNLXOH-UHFFFAOYSA-N 0 3 298.390 2.335 1 0 CEAFHN c1ccc(CCCc2ncc3c(n2)CCNC3)cc1 ZINC000071410470 176156914 /nfs/dbraw/zinc/15/69/14/176156914.db2.gz MLHSEOZSKRLTAV-UHFFFAOYSA-N 0 3 253.349 2.298 1 0 CEAFHN CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCO5 ZINC000070454459 571780495 /nfs/dbraw/zinc/78/04/95/571780495.db2.gz TVOFUERNMZTYRM-KBXCAEBGSA-N 0 3 297.354 2.384 1 0 endogenous,in-man CEAFHN