smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1 ZINC000000303347 563607459 /nfs/dbraw/zinc/60/74/59/563607459.db2.gz LBNKQGYYGRTRRD-UHFFFAOYSA-N 0 3 304.393 5.106 40 0 DKABHN CN(C)CCN1c2ccccc2Sc2ccc3ccccc3c21 ZINC000001561932 568412288 /nfs/dbraw/zinc/41/22/88/568412288.db2.gz KVZDHXUKCXSLNT-UHFFFAOYSA-N 0 3 320.461 5.004 40 0 DKABHN Cc1cccc(Nc2c3ccccc3nc3c2CCCCC3)c1 ZINC000001612112 563288254 /nfs/dbraw/zinc/28/82/54/563288254.db2.gz KBJMBDBIYWQHOE-UHFFFAOYSA-N 0 3 302.421 5.556 40 0 DKABHN CCCCCN(/C=C/c1cc(Cl)ccc1OC)CCCCC ZINC000001653189 180884232 /nfs/dbraw/zinc/88/42/32/180884232.db2.gz DZWPNAUIQMNDCZ-NTCAYCPXSA-N 0 3 323.908 6.002 40 0 DKABHN CCCCN(CCCC)[C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000001665657 563290022 /nfs/dbraw/zinc/29/00/22/563290022.db2.gz WDLRYIZBHYATJE-OAQYLSRUSA-N 0 3 323.480 5.513 40 0 DKABHN CN(C)[C@@H]1c2cc(Cl)ccc2-c2c1cc(Cl)cc2Cl ZINC000001674715 563290499 /nfs/dbraw/zinc/29/04/99/563290499.db2.gz KEIVNLGRWMTGFA-OAHLLOKOSA-N 0 3 312.627 5.278 40 0 DKABHN CN(C)Cc1ccccc1C=C(c1ccccc1)c1ccccc1 ZINC000001713601 563293205 /nfs/dbraw/zinc/29/32/05/563293205.db2.gz WJEVEXRAINOGTB-UHFFFAOYSA-N 0 3 313.444 5.337 40 0 DKABHN C[C@@H](NCc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000002380303 563302772 /nfs/dbraw/zinc/30/27/72/563302772.db2.gz HHPKBNPWCTVACB-GOSISDBHSA-N 0 3 317.432 5.116 40 0 DKABHN CCCCCCOc1ccccc1CN[C@@H](C)c1ccccc1 ZINC000003149696 563942443 /nfs/dbraw/zinc/94/24/43/563942443.db2.gz LCYZWTKDGXYSFU-SFHVURJKSA-N 0 3 311.469 5.497 40 0 DKABHN CCCCCCOc1ccccc1CN[C@H](C)c1ccccc1 ZINC000003149697 563942450 /nfs/dbraw/zinc/94/24/50/563942450.db2.gz LCYZWTKDGXYSFU-GOSISDBHSA-N 0 3 311.469 5.497 40 0 DKABHN CN(C)CCOC1(CC2CCCCC2)CCC(C(C)(C)C)CC1 ZINC000003593043 181037933 /nfs/dbraw/zinc/03/79/33/181037933.db2.gz BFRIZLGWEJHUQF-UHFFFAOYSA-N 0 3 323.565 5.510 40 0 DKABHN CCC[C@@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC ZINC000004030842 181065446 /nfs/dbraw/zinc/06/54/46/181065446.db2.gz PKBJXKBRDPQZEK-DXBBTUNJSA-N 0 3 323.480 5.020 40 0 DKABHN CCC[C@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC ZINC000004030843 181065015 /nfs/dbraw/zinc/06/50/15/181065015.db2.gz PKBJXKBRDPQZEK-KJJMTIBFSA-N 0 3 323.480 5.020 40 0 DKABHN CCC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC ZINC000004030844 181065416 /nfs/dbraw/zinc/06/54/16/181065416.db2.gz PKBJXKBRDPQZEK-FNAHDJPLSA-N 0 3 323.480 5.020 40 0 DKABHN CCn1c2ccccc2c2cc(CNCc3ccccc3)ccc21 ZINC000004188438 181082940 /nfs/dbraw/zinc/08/29/40/181082940.db2.gz VLPWRBUYUUSYND-UHFFFAOYSA-N 0 3 314.432 5.104 40 0 DKABHN C[C@H](NCc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000004240739 181087047 /nfs/dbraw/zinc/08/70/47/181087047.db2.gz HHPKBNPWCTVACB-SFHVURJKSA-N 0 3 317.432 5.116 40 0 DKABHN NC1(c2cccc3ccccc32)c2ccccc2-c2ccccc21 ZINC000004777802 181150970 /nfs/dbraw/zinc/15/09/70/181150970.db2.gz AQQGGQAZPPISKG-UHFFFAOYSA-N 0 3 307.396 5.071 40 0 DKABHN CN(C)[C@H]1c2cc(Cl)ccc2-c2c1cc(Cl)cc2Cl ZINC000004946032 181177526 /nfs/dbraw/zinc/17/75/26/181177526.db2.gz KEIVNLGRWMTGFA-HNNXBMFYSA-N 0 3 312.627 5.278 40 0 DKABHN CCCCCC(=O)Nc1nc(-c2cccc3ccccc32)cs1 ZINC000005459991 181246492 /nfs/dbraw/zinc/24/64/92/181246492.db2.gz VPDPFHGFCNWUSY-UHFFFAOYSA-N 0 3 324.449 5.482 40 0 DKABHN O=C(N/C=C\c1ccco1)NC1CCCCCCCCCCC1 ZINC000005461084 181246311 /nfs/dbraw/zinc/24/63/11/181246311.db2.gz QTLTZFKWWILFFQ-PFONDFGASA-N 0 3 318.461 5.223 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3ccc(C)c(C)c3)c2c1 ZINC000005585028 181260356 /nfs/dbraw/zinc/26/03/56/181260356.db2.gz FRSBKCFCAVCRGV-UHFFFAOYSA-N 0 3 306.409 5.302 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3ccc(C)cc3C)c2c1 ZINC000005585042 181260462 /nfs/dbraw/zinc/26/04/62/181260462.db2.gz AOFJDCBWSBEXNS-UHFFFAOYSA-N 0 3 306.409 5.302 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1 ZINC000005585055 181260485 /nfs/dbraw/zinc/26/04/85/181260485.db2.gz QQSHPBHHTNXCKQ-UHFFFAOYSA-N 0 3 306.409 5.302 40 0 DKABHN CCCCN(CCCC)[C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000005973458 181302706 /nfs/dbraw/zinc/30/27/06/181302706.db2.gz WDLRYIZBHYATJE-NRFANRHFSA-N 0 3 323.480 5.513 40 0 DKABHN C[C@H](NCc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000006521745 181348512 /nfs/dbraw/zinc/34/85/12/181348512.db2.gz HEPVBKYEIXVPKE-UHSVVUDUSA-N 0 3 321.867 5.174 40 0 DKABHN COc1c(Cl)cc(Cl)cc1CNC(C)(C)CC(C)(C)C ZINC000006857352 181398454 /nfs/dbraw/zinc/39/84/54/181398454.db2.gz IAMIPHQTEDGGGY-UHFFFAOYSA-N 0 3 318.288 5.306 40 0 DKABHN CCCCCCNCc1cc(Cl)cc(Cl)c1OCC ZINC000007260987 563337206 /nfs/dbraw/zinc/33/72/06/563337206.db2.gz GIVHOTKPHDZADD-UHFFFAOYSA-N 0 3 304.261 5.062 40 0 DKABHN CCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000007261050 563337448 /nfs/dbraw/zinc/33/74/48/563337448.db2.gz QLDVUVKMKNEOQI-UHFFFAOYSA-N 0 3 309.812 5.409 40 0 DKABHN CCCCCCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 ZINC000007261051 563337204 /nfs/dbraw/zinc/33/72/04/563337204.db2.gz PKBKYXWHHDTVER-UHFFFAOYSA-N 0 3 321.848 5.279 40 0 DKABHN CCCCCCNCc1ccc(-c2cccc(Cl)c2C)o1 ZINC000007261061 563337349 /nfs/dbraw/zinc/33/73/49/563337349.db2.gz YLWSIPURPIJFHR-UHFFFAOYSA-N 0 3 305.849 5.578 40 0 DKABHN CCCCCNCc1cc(Cl)ccc1OCc1ccccc1 ZINC000007261268 563639554 /nfs/dbraw/zinc/63/95/54/563639554.db2.gz XBGWGKBUUNFIJZ-UHFFFAOYSA-N 0 3 317.860 5.199 40 0 DKABHN CCCCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000007261316 181449962 /nfs/dbraw/zinc/44/99/62/181449962.db2.gz SWEGQGQNXXCOOB-UHFFFAOYSA-N 0 3 312.240 5.533 40 0 DKABHN CCCCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000007261317 563337383 /nfs/dbraw/zinc/33/73/83/563337383.db2.gz JCOHRFGFJWEUKY-UHFFFAOYSA-N 0 3 312.240 5.533 40 0 DKABHN CCCCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000007261327 563337196 /nfs/dbraw/zinc/33/71/96/563337196.db2.gz KTWIHPLNXDHTFK-UHFFFAOYSA-N 0 3 312.240 5.533 40 0 DKABHN CCCNCc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000007262347 563639860 /nfs/dbraw/zinc/63/98/60/563639860.db2.gz YUNOLZWCAIKKQK-UHFFFAOYSA-N 0 3 324.251 5.072 40 0 DKABHN CCCNCc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000007262415 563639659 /nfs/dbraw/zinc/63/96/59/563639659.db2.gz NFNCDHORRUDRJM-UHFFFAOYSA-N 0 3 324.251 5.072 40 0 DKABHN C[C@@H](NCc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000008243580 181539389 /nfs/dbraw/zinc/53/93/89/181539389.db2.gz HEPVBKYEIXVPKE-XUXNNNHQSA-N 0 3 321.867 5.174 40 0 DKABHN CCOc1ccc2ccccc2c1CN[C@@H](C)c1ccccc1 ZINC000008325145 563346143 /nfs/dbraw/zinc/34/61/43/563346143.db2.gz BBNWWOQBULVFQS-INIZCTEOSA-N 0 3 305.421 5.089 40 0 DKABHN CCOc1ccc2ccccc2c1CN[C@H](C)c1ccccc1 ZINC000008325150 563346002 /nfs/dbraw/zinc/34/60/02/563346002.db2.gz BBNWWOQBULVFQS-MRXNPFEDSA-N 0 3 305.421 5.089 40 0 DKABHN C[C@H](NCc1ccc(OCc2cccs2)cc1)c1ccccc1 ZINC000008534263 563643652 /nfs/dbraw/zinc/64/36/52/563643652.db2.gz CUZNKDMHRLOKBB-INIZCTEOSA-N 0 3 323.461 5.178 40 0 DKABHN C[C@H](NCc1cccc(OCc2ccccc2)c1)c1ccccc1 ZINC000008534271 563347038 /nfs/dbraw/zinc/34/70/38/563347038.db2.gz VRULJYKRFIMGLC-SFHVURJKSA-N 0 3 317.432 5.116 40 0 DKABHN C[C@H](NCc1ccccc1OCc1ccccc1)c1ccccc1 ZINC000008534282 563347013 /nfs/dbraw/zinc/34/70/13/563347013.db2.gz INWSOBYEQPRKHL-SFHVURJKSA-N 0 3 317.432 5.116 40 0 DKABHN C[C@]12CC3CC(NCc4c(F)cccc4Cl)(C1)C[C@@](C)(C3)C2 ZINC000008534499 563643434 /nfs/dbraw/zinc/64/34/34/563643434.db2.gz HRMWKAMDWYLFEO-DFDFAMMDSA-N 0 3 321.867 5.318 40 0 DKABHN C[C@@H](NCc1ccc(OCc2cccs2)cc1)c1ccccc1 ZINC000008535335 563643592 /nfs/dbraw/zinc/64/35/92/563643592.db2.gz CUZNKDMHRLOKBB-MRXNPFEDSA-N 0 3 323.461 5.178 40 0 DKABHN C[C@@H](NCc1cccc(OCc2ccccc2)c1)c1ccccc1 ZINC000008535341 563347372 /nfs/dbraw/zinc/34/73/72/563347372.db2.gz VRULJYKRFIMGLC-GOSISDBHSA-N 0 3 317.432 5.116 40 0 DKABHN C[C@@H](NCc1ccccc1OCc1ccccc1)c1ccccc1 ZINC000008535352 563347366 /nfs/dbraw/zinc/34/73/66/563347366.db2.gz INWSOBYEQPRKHL-GOSISDBHSA-N 0 3 317.432 5.116 40 0 DKABHN Clc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000014193324 563665718 /nfs/dbraw/zinc/66/57/18/563665718.db2.gz SGIGHXSCVDQQQZ-UHFFFAOYSA-N 0 3 321.851 5.542 40 0 DKABHN Fc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000014193326 181935548 /nfs/dbraw/zinc/93/55/48/181935548.db2.gz KLKZOLDTADUQSU-UHFFFAOYSA-N 0 3 305.396 5.028 40 0 DKABHN Cc1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1C ZINC000020136171 182191000 /nfs/dbraw/zinc/19/10/00/182191000.db2.gz ISBCRJRCXAZQPJ-UHFFFAOYSA-N 0 3 302.421 5.474 40 0 DKABHN CCCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000020158616 182194003 /nfs/dbraw/zinc/19/40/03/182194003.db2.gz PNHGEHZWLLCYBR-UHFFFAOYSA-N 0 3 317.738 5.118 40 0 DKABHN Clc1cccc(Cl)c1CNC12CC3CC(CC(C3)C1)C2 ZINC000021799598 182290744 /nfs/dbraw/zinc/29/07/44/182290744.db2.gz IGWRBERYIPFFDB-UHFFFAOYSA-N 0 3 310.268 5.052 40 0 DKABHN C[C@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc21 ZINC000026994842 331604784 /nfs/dbraw/zinc/60/47/84/331604784.db2.gz JLPWXRZETODYFC-HNNXBMFYSA-N 0 3 300.405 5.172 40 0 in-vitro DKABHN Cc1cc(NCc2ccccc2)c2ccc(C(F)(F)F)cc2n1 ZINC000040570939 183103638 /nfs/dbraw/zinc/10/36/38/183103638.db2.gz IBHPQIOKDDKDCH-UHFFFAOYSA-N 0 3 316.326 5.174 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3cc(C)ccc3C)c2c1 ZINC000041127700 183169640 /nfs/dbraw/zinc/16/96/40/183169640.db2.gz ORFIFUCIBDIZJB-UHFFFAOYSA-N 0 3 306.409 5.302 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3ccc(SC)cc3)c2c1 ZINC000041127709 183169584 /nfs/dbraw/zinc/16/95/84/183169584.db2.gz DTEIRVSLCXDTQB-UHFFFAOYSA-N 0 3 324.449 5.407 40 0 DKABHN CCOc1ccc2nc(C)cc(Nc3ccc(C(C)C)cc3)c2c1 ZINC000041127731 183169957 /nfs/dbraw/zinc/16/99/57/183169957.db2.gz YSVBNWYFYLNQMZ-UHFFFAOYSA-N 0 3 320.436 5.809 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 ZINC000072212161 257126842 /nfs/dbraw/zinc/12/68/42/257126842.db2.gz ZSUXKBNWEBDMPG-LJQANCHMSA-N 0 3 310.441 5.057 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 ZINC000072212162 257127548 /nfs/dbraw/zinc/12/75/48/257127548.db2.gz ZSUXKBNWEBDMPG-IBGZPJMESA-N 0 3 310.441 5.057 40 0 DKABHN CCCCN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 ZINC000072212163 257127399 /nfs/dbraw/zinc/12/73/99/257127399.db2.gz HSGGVSGDFKPCRA-LJQANCHMSA-N 0 3 310.441 5.201 40 0 DKABHN CCCCN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 ZINC000072212164 257127089 /nfs/dbraw/zinc/12/70/89/257127089.db2.gz HSGGVSGDFKPCRA-IBGZPJMESA-N 0 3 310.441 5.201 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1Oc1ccccc1 ZINC000072212221 257127107 /nfs/dbraw/zinc/12/71/07/257127107.db2.gz JPLFMMGABNRXKA-LJQANCHMSA-N 0 3 310.441 5.057 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1cccnc1Oc1ccccc1 ZINC000072212222 257126879 /nfs/dbraw/zinc/12/68/79/257126879.db2.gz JPLFMMGABNRXKA-IBGZPJMESA-N 0 3 310.441 5.057 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1Oc1ccccc1 ZINC000072212223 257126793 /nfs/dbraw/zinc/12/67/93/257126793.db2.gz BYBBZLCTFSBXCQ-LJQANCHMSA-N 0 3 310.441 5.201 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1Oc1ccccc1 ZINC000072212224 257127342 /nfs/dbraw/zinc/12/73/42/257127342.db2.gz BYBBZLCTFSBXCQ-IBGZPJMESA-N 0 3 310.441 5.201 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1N(C(C)C)C(C)C ZINC000072213040 257127190 /nfs/dbraw/zinc/12/71/90/257127190.db2.gz TTYYIZBTUGIFGM-LJQANCHMSA-N 0 3 317.521 5.032 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1N(C(C)C)C(C)C ZINC000072213041 257127265 /nfs/dbraw/zinc/12/72/65/257127265.db2.gz TTYYIZBTUGIFGM-IBGZPJMESA-N 0 3 317.521 5.032 40 0 DKABHN CC[C@@H](C)Nc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072213437 257127559 /nfs/dbraw/zinc/12/75/59/257127559.db2.gz LFUBPJPQQYSGGT-XLIONFOSSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@H](C)Nc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072213438 257126897 /nfs/dbraw/zinc/12/68/97/257126897.db2.gz LFUBPJPQQYSGGT-PXNSSMCTSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@@H](C)Nc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072213439 257127152 /nfs/dbraw/zinc/12/71/52/257127152.db2.gz LFUBPJPQQYSGGT-YLJYHZDGSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@H](C)Nc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072213440 257127068 /nfs/dbraw/zinc/12/70/68/257127068.db2.gz LFUBPJPQQYSGGT-FXAWDEMLSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@@H](C)Nc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213549 257126146 /nfs/dbraw/zinc/12/61/46/257126146.db2.gz JFGUDXOVPXAJJQ-XLIONFOSSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@H](C)Nc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213550 257126683 /nfs/dbraw/zinc/12/66/83/257126683.db2.gz JFGUDXOVPXAJJQ-PXNSSMCTSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@@H](C)Nc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213551 257126552 /nfs/dbraw/zinc/12/65/52/257126552.db2.gz JFGUDXOVPXAJJQ-YLJYHZDGSA-N 0 3 323.484 5.019 40 0 DKABHN CC[C@H](C)Nc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213552 257126245 /nfs/dbraw/zinc/12/62/45/257126245.db2.gz JFGUDXOVPXAJJQ-FXAWDEMLSA-N 0 3 323.484 5.019 40 0 DKABHN CCCCNc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072213624 257126518 /nfs/dbraw/zinc/12/65/18/257126518.db2.gz AEVUCHFCUCLLQM-FQEVSTJZSA-N 0 3 323.484 5.021 40 0 DKABHN CCCCNc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072213625 257125822 /nfs/dbraw/zinc/12/58/22/257125822.db2.gz AEVUCHFCUCLLQM-HXUWFJFHSA-N 0 3 323.484 5.021 40 0 DKABHN CCCCNc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213684 257125900 /nfs/dbraw/zinc/12/59/00/257125900.db2.gz QRTASHDGJQWTPB-FQEVSTJZSA-N 0 3 323.484 5.021 40 0 DKABHN CCCCNc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072213685 257126339 /nfs/dbraw/zinc/12/63/39/257126339.db2.gz QRTASHDGJQWTPB-HXUWFJFHSA-N 0 3 323.484 5.021 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1NC1CCCCC1 ZINC000072214040 257126080 /nfs/dbraw/zinc/12/60/80/257126080.db2.gz VVYFVBDUJFAULI-LJQANCHMSA-N 0 3 315.505 5.009 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1cccnc1NC1CCCCC1 ZINC000072214041 257126033 /nfs/dbraw/zinc/12/60/33/257126033.db2.gz VVYFVBDUJFAULI-IBGZPJMESA-N 0 3 315.505 5.009 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1NC1CCCCC1 ZINC000072214042 257126734 /nfs/dbraw/zinc/12/67/34/257126734.db2.gz YPTCRAUSHHJBFH-LJQANCHMSA-N 0 3 315.505 5.153 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1NC1CCCCC1 ZINC000072214043 257126607 /nfs/dbraw/zinc/12/66/07/257126607.db2.gz YPTCRAUSHHJBFH-IBGZPJMESA-N 0 3 315.505 5.153 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1Nc1ccccc1 ZINC000072214160 257126218 /nfs/dbraw/zinc/12/62/18/257126218.db2.gz VSYLOKGYHGJIFA-LJQANCHMSA-N 0 3 309.457 5.008 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1cccnc1Nc1ccccc1 ZINC000072214161 257126167 /nfs/dbraw/zinc/12/61/67/257126167.db2.gz VSYLOKGYHGJIFA-IBGZPJMESA-N 0 3 309.457 5.008 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1Nc1ccccc1 ZINC000072214162 257126648 /nfs/dbraw/zinc/12/66/48/257126648.db2.gz UKOCNWZWSIPZQJ-LJQANCHMSA-N 0 3 309.457 5.152 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1Nc1ccccc1 ZINC000072214163 257125883 /nfs/dbraw/zinc/12/58/83/257125883.db2.gz UKOCNWZWSIPZQJ-IBGZPJMESA-N 0 3 309.457 5.152 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 ZINC000072214280 257126620 /nfs/dbraw/zinc/12/66/20/257126620.db2.gz HHTQOCYKMJYBOR-HXUWFJFHSA-N 0 3 323.484 5.033 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 ZINC000072214281 257126236 /nfs/dbraw/zinc/12/62/36/257126236.db2.gz HHTQOCYKMJYBOR-FQEVSTJZSA-N 0 3 323.484 5.033 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 ZINC000072214282 257126725 /nfs/dbraw/zinc/12/67/25/257126725.db2.gz LXKKDCNHNRXRMS-HXUWFJFHSA-N 0 3 323.484 5.177 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 ZINC000072214283 257125975 /nfs/dbraw/zinc/12/59/75/257125975.db2.gz LXKKDCNHNRXRMS-FQEVSTJZSA-N 0 3 323.484 5.177 40 0 DKABHN CC(C)N1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217240 257124714 /nfs/dbraw/zinc/12/47/14/257124714.db2.gz JSNRKVJDOIXNQE-QGZVFWFLSA-N 0 3 304.503 5.052 40 0 DKABHN CC(C)N1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217241 257124915 /nfs/dbraw/zinc/12/49/15/257124915.db2.gz JSNRKVJDOIXNQE-KRWDZBQOSA-N 0 3 304.503 5.052 40 0 DKABHN CCCN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217242 257124879 /nfs/dbraw/zinc/12/48/79/257124879.db2.gz VHEZCQWBTZALJR-QGZVFWFLSA-N 0 3 304.503 5.053 40 0 DKABHN CCCN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217243 257124746 /nfs/dbraw/zinc/12/47/46/257124746.db2.gz VHEZCQWBTZALJR-KRWDZBQOSA-N 0 3 304.503 5.053 40 0 DKABHN CC(C)CN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217244 257124873 /nfs/dbraw/zinc/12/48/73/257124873.db2.gz BWINUPIHNBLQIE-GOSISDBHSA-N 0 3 318.530 5.299 40 0 DKABHN CC(C)CN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217245 257125075 /nfs/dbraw/zinc/12/50/75/257125075.db2.gz BWINUPIHNBLQIE-SFHVURJKSA-N 0 3 318.530 5.299 40 0 DKABHN CCCCN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217246 257125347 /nfs/dbraw/zinc/12/53/47/257125347.db2.gz YSTWDYYJOKEDRX-GOSISDBHSA-N 0 3 318.530 5.443 40 0 DKABHN CCCCN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217247 257125065 /nfs/dbraw/zinc/12/50/65/257125065.db2.gz YSTWDYYJOKEDRX-SFHVURJKSA-N 0 3 318.530 5.443 40 0 DKABHN CCCN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217259 257125182 /nfs/dbraw/zinc/12/51/82/257125182.db2.gz FTNOZWAYCKUFMF-GOSISDBHSA-N 0 3 318.530 5.443 40 0 DKABHN CCCN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217260 257125530 /nfs/dbraw/zinc/12/55/30/257125530.db2.gz FTNOZWAYCKUFMF-SFHVURJKSA-N 0 3 318.530 5.443 40 0 DKABHN CC(C)N1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217261 257124828 /nfs/dbraw/zinc/12/48/28/257124828.db2.gz GKKWKPRFUHMAHU-GOSISDBHSA-N 0 3 318.530 5.442 40 0 DKABHN CC(C)N1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217262 257125389 /nfs/dbraw/zinc/12/53/89/257125389.db2.gz GKKWKPRFUHMAHU-SFHVURJKSA-N 0 3 318.530 5.442 40 0 DKABHN CC(C)N1CCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217300 257125477 /nfs/dbraw/zinc/12/54/77/257125477.db2.gz BPBFQNAVEZZHRS-QGZVFWFLSA-N 0 3 304.503 5.052 40 0 DKABHN CC(C)N1CCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217301 257125546 /nfs/dbraw/zinc/12/55/46/257125546.db2.gz BPBFQNAVEZZHRS-KRWDZBQOSA-N 0 3 304.503 5.052 40 0 DKABHN CCCN1CCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217302 257124686 /nfs/dbraw/zinc/12/46/86/257124686.db2.gz JCURQQIGCYCHPR-QGZVFWFLSA-N 0 3 304.503 5.053 40 0 DKABHN CCCN1CCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217303 257124804 /nfs/dbraw/zinc/12/48/04/257124804.db2.gz JCURQQIGCYCHPR-KRWDZBQOSA-N 0 3 304.503 5.053 40 0 DKABHN CC(C)CN1CCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217304 257124791 /nfs/dbraw/zinc/12/47/91/257124791.db2.gz HYQPQJRLCKCXLG-GOSISDBHSA-N 0 3 318.530 5.299 40 0 DKABHN CC(C)CN1CCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217305 257124920 /nfs/dbraw/zinc/12/49/20/257124920.db2.gz HYQPQJRLCKCXLG-SFHVURJKSA-N 0 3 318.530 5.299 40 0 DKABHN CCCCN1CCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217306 257125131 /nfs/dbraw/zinc/12/51/31/257125131.db2.gz CCUJLMQVNZBJJO-GOSISDBHSA-N 0 3 318.530 5.443 40 0 DKABHN CCCCN1CCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217307 257125167 /nfs/dbraw/zinc/12/51/67/257125167.db2.gz CCUJLMQVNZBJJO-SFHVURJKSA-N 0 3 318.530 5.443 40 0 DKABHN CCN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217317 257125470 /nfs/dbraw/zinc/12/54/70/257125470.db2.gz GUPPCIXMCNMNHG-QGZVFWFLSA-N 0 3 304.503 5.053 40 0 DKABHN CCN1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217318 257124723 /nfs/dbraw/zinc/12/47/23/257124723.db2.gz GUPPCIXMCNMNHG-KRWDZBQOSA-N 0 3 304.503 5.053 40 0 DKABHN CCCN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217319 257125660 /nfs/dbraw/zinc/12/56/60/257125660.db2.gz IHQPSTQCIUZAJZ-GOSISDBHSA-N 0 3 318.530 5.443 40 0 DKABHN CCCN1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217320 257125094 /nfs/dbraw/zinc/12/50/94/257125094.db2.gz IHQPSTQCIUZAJZ-SFHVURJKSA-N 0 3 318.530 5.443 40 0 DKABHN CC(C)N1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217321 257125526 /nfs/dbraw/zinc/12/55/26/257125526.db2.gz FJLVPUGGEGNFRP-GOSISDBHSA-N 0 3 318.530 5.442 40 0 DKABHN CC(C)N1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217322 257125588 /nfs/dbraw/zinc/12/55/88/257125588.db2.gz FJLVPUGGEGNFRP-SFHVURJKSA-N 0 3 318.530 5.442 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217383 257125204 /nfs/dbraw/zinc/12/52/04/257125204.db2.gz NZWGQXYGXSPSFP-MRXNPFEDSA-N 0 3 306.519 5.155 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217384 257125242 /nfs/dbraw/zinc/12/52/42/257125242.db2.gz NZWGQXYGXSPSFP-INIZCTEOSA-N 0 3 306.519 5.155 40 0 DKABHN CCCCN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217385 257125216 /nfs/dbraw/zinc/12/52/16/257125216.db2.gz DUUXGMMTTPUOBM-MRXNPFEDSA-N 0 3 306.519 5.299 40 0 DKABHN CCCCN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217386 257125128 /nfs/dbraw/zinc/12/51/28/257125128.db2.gz DUUXGMMTTPUOBM-INIZCTEOSA-N 0 3 306.519 5.299 40 0 DKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1SC(C)(C)C ZINC000072217443 257125553 /nfs/dbraw/zinc/12/55/53/257125553.db2.gz AKIYKOLFTDWJCR-MRXNPFEDSA-N 0 3 306.519 5.155 40 0 DKABHN CC(C)CN1CCCC[C@H]1c1cccnc1SC(C)(C)C ZINC000072217444 257125083 /nfs/dbraw/zinc/12/50/83/257125083.db2.gz AKIYKOLFTDWJCR-INIZCTEOSA-N 0 3 306.519 5.155 40 0 DKABHN CCCCN1CCCC[C@@H]1c1cccnc1SC(C)(C)C ZINC000072217445 257124978 /nfs/dbraw/zinc/12/49/78/257124978.db2.gz SGELBNWRVCPTMU-MRXNPFEDSA-N 0 3 306.519 5.299 40 0 DKABHN CCCCN1CCCC[C@H]1c1cccnc1SC(C)(C)C ZINC000072217446 257125401 /nfs/dbraw/zinc/12/54/01/257125401.db2.gz SGELBNWRVCPTMU-INIZCTEOSA-N 0 3 306.519 5.299 40 0 DKABHN CC(C)CN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217604 257125499 /nfs/dbraw/zinc/12/54/99/257125499.db2.gz MAUGNRJVOFKXEU-GOSISDBHSA-N 0 3 312.482 5.026 40 0 DKABHN CC(C)CN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217605 257124808 /nfs/dbraw/zinc/12/48/08/257124808.db2.gz MAUGNRJVOFKXEU-SFHVURJKSA-N 0 3 312.482 5.026 40 0 DKABHN CCCCN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217606 257124950 /nfs/dbraw/zinc/12/49/50/257124950.db2.gz QZFFPDMTJWFKET-GOSISDBHSA-N 0 3 312.482 5.170 40 0 DKABHN CCCCN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217607 257125290 /nfs/dbraw/zinc/12/52/90/257125290.db2.gz QZFFPDMTJWFKET-SFHVURJKSA-N 0 3 312.482 5.170 40 0 DKABHN CCCN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217619 257124735 /nfs/dbraw/zinc/12/47/35/257124735.db2.gz VQAPPBLUFDMFON-GOSISDBHSA-N 0 3 312.482 5.170 40 0 DKABHN CCCN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217620 257124863 /nfs/dbraw/zinc/12/48/63/257124863.db2.gz VQAPPBLUFDMFON-SFHVURJKSA-N 0 3 312.482 5.170 40 0 DKABHN CC(C)N1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217621 257124898 /nfs/dbraw/zinc/12/48/98/257124898.db2.gz PYINLSHENHCATK-GOSISDBHSA-N 0 3 312.482 5.168 40 0 DKABHN CC(C)N1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217622 257125676 /nfs/dbraw/zinc/12/56/76/257125676.db2.gz PYINLSHENHCATK-SFHVURJKSA-N 0 3 312.482 5.168 40 0 DKABHN CC(C)CN1CCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217664 257125627 /nfs/dbraw/zinc/12/56/27/257125627.db2.gz YAHPKGAABHRABE-GOSISDBHSA-N 0 3 312.482 5.026 40 0 DKABHN CC(C)CN1CCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217665 257125174 /nfs/dbraw/zinc/12/51/74/257125174.db2.gz YAHPKGAABHRABE-SFHVURJKSA-N 0 3 312.482 5.026 40 0 DKABHN CCCCN1CCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217666 257125273 /nfs/dbraw/zinc/12/52/73/257125273.db2.gz ZXOXUEJNBXEBBG-GOSISDBHSA-N 0 3 312.482 5.170 40 0 DKABHN CCCCN1CCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217667 257125269 /nfs/dbraw/zinc/12/52/69/257125269.db2.gz ZXOXUEJNBXEBBG-SFHVURJKSA-N 0 3 312.482 5.170 40 0 DKABHN CCCN1CCCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217679 257125249 /nfs/dbraw/zinc/12/52/49/257125249.db2.gz WBSLUBLAMZARFI-GOSISDBHSA-N 0 3 312.482 5.170 40 0 DKABHN CCCN1CCCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217680 257125583 /nfs/dbraw/zinc/12/55/83/257125583.db2.gz WBSLUBLAMZARFI-SFHVURJKSA-N 0 3 312.482 5.170 40 0 DKABHN CC(C)N1CCCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217681 257125440 /nfs/dbraw/zinc/12/54/40/257125440.db2.gz OTMFRQKNLNEGHD-GOSISDBHSA-N 0 3 312.482 5.168 40 0 DKABHN CC(C)N1CCCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217682 257125381 /nfs/dbraw/zinc/12/53/81/257125381.db2.gz OTMFRQKNLNEGHD-SFHVURJKSA-N 0 3 312.482 5.168 40 0 DKABHN Clc1cccc(CN(Cc2cccc(Cl)c2)C2CC2)c1 ZINC000085332551 563568646 /nfs/dbraw/zinc/56/86/46/563568646.db2.gz QIGYOKZNGHOWQY-UHFFFAOYSA-N 0 3 306.236 5.158 40 0 DKABHN CCCCCN(/C=C\c1cc(Cl)ccc1OC)CCCCC ZINC000104321159 563564401 /nfs/dbraw/zinc/56/44/01/563564401.db2.gz DZWPNAUIQMNDCZ-QINSGFPZSA-N 0 3 323.908 6.002 40 0 DKABHN