smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccccc21 ZINC000000000698 563739737 /nfs/dbraw/zinc/73/97/37/563739737.db2.gz PURCCNBPWTXDHB-MRXNPFEDSA-N 0 3 324.493 5.164 50 0 DKAAHN CCOc1ccc2nc(C)cc(Nc3cccc(Cl)c3)c2c1 ZINC000000071830 180683986 /nfs/dbraw/zinc/68/39/86/180683986.db2.gz WKSBUWNGVPICHR-UHFFFAOYSA-N 0 3 312.800 5.339 50 0 DKAAHN CCOc1ccc(Nc2cc(C)nc3ccc(OCC)cc32)cc1 ZINC000000071864 563522755 /nfs/dbraw/zinc/52/27/55/563522755.db2.gz LEFCJIJYHKFAKQ-UHFFFAOYSA-N 0 3 322.408 5.084 50 0 DKAAHN CCOc1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1 ZINC000000071978 563522524 /nfs/dbraw/zinc/52/25/24/563522524.db2.gz HVIHOEBUMZAAMM-UHFFFAOYSA-N 0 3 306.409 5.302 50 0 DKAAHN Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000000077002 563523354 /nfs/dbraw/zinc/52/33/54/563523354.db2.gz MGYMDXAUKBVLMO-UHFFFAOYSA-N 0 3 316.326 5.614 50 0 DKAAHN Cc1c(Cl)cccc1Nc1c2c(nc3ccccc31)CCC2 ZINC000000122864 563220563 /nfs/dbraw/zinc/22/05/63/563220563.db2.gz CTRFUZMDQARMJR-UHFFFAOYSA-N 0 3 308.812 5.429 50 0 DKAAHN Cc1ccc2nc3c(c(Nc4ccc(C)c(Cl)c4)c2c1)CCC3 ZINC000000142576 563572464 /nfs/dbraw/zinc/57/24/64/563572464.db2.gz FVSXTHVMZAJGMU-UHFFFAOYSA-N 0 3 322.839 5.737 50 0 DKAAHN CCOc1ccc(Nc2c3c(nc4ccc(C)cc42)CCC3)cc1 ZINC000000142583 563223454 /nfs/dbraw/zinc/22/34/54/563223454.db2.gz DQWUWFGUNTVNAC-UHFFFAOYSA-N 0 3 318.420 5.174 50 0 DKAAHN COc1ccc2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000000143893 563572492 /nfs/dbraw/zinc/57/24/92/563572492.db2.gz NQZJTYHHBIAATO-UHFFFAOYSA-N 0 3 312.800 5.257 50 0 DKAAHN Cc1cccc2c3c(c(C)nc12)CCN3c1ccc(Cl)cc1 ZINC000000159002 563225809 /nfs/dbraw/zinc/22/58/09/563225809.db2.gz PQBZAOHUIDOXPH-UHFFFAOYSA-N 0 3 308.812 5.199 50 0 DKAAHN COc1ccc(Nc2c3c(nc4ccccc42)CCC3)cc1Cl ZINC000000211898 563613720 /nfs/dbraw/zinc/61/37/20/563613720.db2.gz ISNGWHVJGUDWHT-UHFFFAOYSA-N 0 3 324.811 5.129 50 0 DKAAHN Cc1cc(Nc2cccc(C)c2C)c2c(N)cc(C)c(C)c2n1 ZINC000000348940 563589464 /nfs/dbraw/zinc/58/94/64/563589464.db2.gz RCNOUPZADGESIR-UHFFFAOYSA-N 0 3 305.425 5.103 50 0 DKAAHN Cc1ccc(C)c(Nc2cc(C)nc3c(C)c(C)cc(N)c23)c1 ZINC000000348947 563243071 /nfs/dbraw/zinc/24/30/71/563243071.db2.gz CKHHRGJBRBGQJX-UHFFFAOYSA-N 0 3 305.425 5.103 50 0 DKAAHN Cc1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1F ZINC000000429734 563613277 /nfs/dbraw/zinc/61/32/77/563613277.db2.gz CFVMSNWISGFVLE-UHFFFAOYSA-N 0 3 306.384 5.305 50 0 DKAAHN CCOc1ccccc1Nc1c2ccccc2nc2c1CCCC2 ZINC000000429748 563613352 /nfs/dbraw/zinc/61/33/52/563613352.db2.gz QSLPLJNLPANOSU-UHFFFAOYSA-N 0 3 318.420 5.256 50 0 DKAAHN COc1ccc(Cl)cc1Nc1c2c(nc3ccccc31)CCC2 ZINC000000429779 563613398 /nfs/dbraw/zinc/61/33/98/563613398.db2.gz STBAPNSQSBFTJI-UHFFFAOYSA-N 0 3 324.811 5.129 50 0 DKAAHN CSc1cccc(Nc2c3c(nc4ccccc42)CCC3)c1 ZINC000000429785 563613222 /nfs/dbraw/zinc/61/32/22/563613222.db2.gz UBKPRTSYHGIIBE-UHFFFAOYSA-N 0 3 306.434 5.189 50 0 DKAAHN COc1ccc(Cl)cc1Nc1cc(C)nc2ccc(C)cc21 ZINC000000459730 563448015 /nfs/dbraw/zinc/44/80/15/563448015.db2.gz XYKXQGLFATXWRS-UHFFFAOYSA-N 0 3 312.800 5.257 50 0 DKAAHN Cc1cc(C)c2nc(C)cc(Nc3cccc(Cl)c3C)c2c1 ZINC000000949074 563784535 /nfs/dbraw/zinc/78/45/35/563784535.db2.gz VXCJLIJJTXJFFY-UHFFFAOYSA-N 0 3 310.828 5.865 50 0 DKAAHN Cc1cc(C)c2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000000949077 563784465 /nfs/dbraw/zinc/78/44/65/563784465.db2.gz ZIPVBKKUYLDEEC-UHFFFAOYSA-N 0 3 310.828 5.865 50 0 DKAAHN CC1(C)C=Cc2c(nc3ccccc3c2NCc2ccccc2)C1 ZINC000000977956 563274015 /nfs/dbraw/zinc/27/40/15/563274015.db2.gz CBZMISKYBRZYNJ-UHFFFAOYSA-N 0 3 314.432 5.442 50 0 DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@@H](C)c1ccccc1 ZINC000001196157 563793809 /nfs/dbraw/zinc/79/38/09/563793809.db2.gz KCWLEYXMVGFASS-YWZLYKJASA-N 0 3 304.437 5.205 50 0 biogenic DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@@H](C)c1ccccc1 ZINC000001196159 563793815 /nfs/dbraw/zinc/79/38/15/563793815.db2.gz KCWLEYXMVGFASS-MGPUTAFESA-N 0 3 304.437 5.205 50 0 biogenic DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@H](C)c1ccccc1 ZINC000001196161 563793930 /nfs/dbraw/zinc/79/39/30/563793930.db2.gz KCWLEYXMVGFASS-QRWLVFNGSA-N 0 3 304.437 5.205 50 0 DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@H](C)c1ccccc1 ZINC000001196163 563793895 /nfs/dbraw/zinc/79/38/95/563793895.db2.gz KCWLEYXMVGFASS-FOIQADDNSA-N 0 3 304.437 5.205 50 0 DKAAHN Cc1ccc2nc3c(c(Nc4ccc(C)c(C)c4)c2c1)CCC3 ZINC000001237886 563809169 /nfs/dbraw/zinc/80/91/69/563809169.db2.gz LNKHGWFCSWRXFG-UHFFFAOYSA-N 0 3 302.421 5.392 50 0 aggregator DKAAHN c1cc(C2CCCCC2)cc2c1n1c3c2CCCC[C@@H]3NCC1 ZINC000001293446 563280615 /nfs/dbraw/zinc/28/06/15/563280615.db2.gz YWYLDQOXACQSKT-IBGZPJMESA-N 0 3 308.469 5.060 50 0 DKAAHN c1cc(C2CCCCC2)cc2c1n1c3c2CCCC[C@H]3NCC1 ZINC000001293447 563280764 /nfs/dbraw/zinc/28/07/64/563280764.db2.gz YWYLDQOXACQSKT-LJQANCHMSA-N 0 3 308.469 5.060 50 0 DKAAHN C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc21 ZINC000001494434 563284803 /nfs/dbraw/zinc/28/48/03/563284803.db2.gz JLPWXRZETODYFC-OAHLLOKOSA-N 0 3 300.405 5.172 50 0 in-vitro DKAAHN c1coc(CNCCCCCCOc2cccc3ccccc32)c1 ZINC000001813917 563882096 /nfs/dbraw/zinc/88/20/96/563882096.db2.gz IXJNNVVEZDQRHG-UHFFFAOYSA-N 0 3 323.436 5.162 50 0 DKAAHN CC(=O)c1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000001860744 563882626 /nfs/dbraw/zinc/88/26/26/563882626.db2.gz LISOWNMDDONOPL-UHFFFAOYSA-N 0 3 316.404 5.060 50 0 DKAAHN CC(C)(C)c1cc(CN2CCCCCC2)cc(C(C)(C)C)c1O ZINC000002023784 563298661 /nfs/dbraw/zinc/29/86/61/563298661.db2.gz LCPBHCJDIYPASC-UHFFFAOYSA-N 0 3 317.517 5.363 50 0 DKAAHN CC[C@@]1(C)C[C@@](CCNCc2ccco2)(CCC(C)C)CCO1 ZINC000002111525 563914238 /nfs/dbraw/zinc/91/42/38/563914238.db2.gz VHLPQWRVCDNNDT-VQTJNVASSA-N 0 3 321.505 5.161 50 0 biogenic DKAAHN CC[C@]1(C)C[C@@](CCNCc2ccco2)(CCC(C)C)CCO1 ZINC000002111527 563914196 /nfs/dbraw/zinc/91/41/96/563914196.db2.gz VHLPQWRVCDNNDT-WOJBJXKFSA-N 0 3 321.505 5.161 50 0 biogenic DKAAHN CC[C@@]1(C)C[C@](CCNCc2ccco2)(CCC(C)C)CCO1 ZINC000002111528 563914270 /nfs/dbraw/zinc/91/42/70/563914270.db2.gz VHLPQWRVCDNNDT-PMACEKPBSA-N 0 3 321.505 5.161 50 0 biogenic DKAAHN CC[C@]1(C)C[C@](CCNCc2ccco2)(CCC(C)C)CCO1 ZINC000002111530 563914278 /nfs/dbraw/zinc/91/42/78/563914278.db2.gz VHLPQWRVCDNNDT-UXHICEINSA-N 0 3 321.505 5.161 50 0 biogenic DKAAHN CC(C)CC[C@@]1(CCNCc2ccco2)CCO[C@@H](C(C)C)C1 ZINC000002112124 563914217 /nfs/dbraw/zinc/91/42/17/563914217.db2.gz OWNGTDCHVSMLEV-WOJBJXKFSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@]1(CCNCc2ccco2)CCO[C@@H](C(C)C)C1 ZINC000002112126 563914280 /nfs/dbraw/zinc/91/42/80/563914280.db2.gz OWNGTDCHVSMLEV-UXHICEINSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@@]1(CCNCc2ccco2)CCO[C@H](C(C)C)C1 ZINC000002112127 563914204 /nfs/dbraw/zinc/91/42/04/563914204.db2.gz OWNGTDCHVSMLEV-VQTJNVASSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@]1(CCNCc2ccco2)CCO[C@H](C(C)C)C1 ZINC000002112129 563914233 /nfs/dbraw/zinc/91/42/33/563914233.db2.gz OWNGTDCHVSMLEV-PMACEKPBSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)=CCCCCCCN1CCN(c2ccc(C)cc2)CC1 ZINC000002479666 563303660 /nfs/dbraw/zinc/30/36/60/563303660.db2.gz MSRFLADDFMDOFC-UHFFFAOYSA-N 0 3 314.517 5.034 50 0 DKAAHN CCCCCCOc1ccc(CN2CCc3ccccc3C2)cc1 ZINC000002498568 563304647 /nfs/dbraw/zinc/30/46/47/563304647.db2.gz DOIJTQQECCDIJV-UHFFFAOYSA-N 0 3 323.480 5.204 50 0 DKAAHN CC[C@@H](C)c1ccccc1OCCCN(C)Cc1ccccc1 ZINC000002825394 563913145 /nfs/dbraw/zinc/91/31/45/563913145.db2.gz VKZUXKFTDPLPAS-GOSISDBHSA-N 0 3 311.469 5.101 50 0 DKAAHN CC[C@H](C)c1ccccc1OCCCN(C)Cc1ccccc1 ZINC000002825395 563913082 /nfs/dbraw/zinc/91/30/82/563913082.db2.gz VKZUXKFTDPLPAS-SFHVURJKSA-N 0 3 311.469 5.101 50 0 DKAAHN CC1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000003415226 181016935 /nfs/dbraw/zinc/01/69/35/181016935.db2.gz NIYMDMBYZBTLME-UHFFFAOYSA-N 0 3 317.517 5.219 50 0 DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccc(Cl)cc1 ZINC000003683847 331483219 /nfs/dbraw/zinc/48/32/19/331483219.db2.gz IMZVYMDQVZARAQ-IBGZPJMESA-N 0 3 324.855 5.297 50 0 DKAAHN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccc(Cl)cc1 ZINC000003683848 331483104 /nfs/dbraw/zinc/48/31/04/331483104.db2.gz IMZVYMDQVZARAQ-LJQANCHMSA-N 0 3 324.855 5.297 50 0 DKAAHN CCC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC ZINC000004030841 181065430 /nfs/dbraw/zinc/06/54/30/181065430.db2.gz PKBJXKBRDPQZEK-CBPXPLCBSA-N 0 3 323.480 5.020 50 0 DKAAHN CC(C)CC[C@@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1 ZINC000004084607 181071030 /nfs/dbraw/zinc/07/10/30/181071030.db2.gz WOFHQFKMPWNEBG-ZWKOTPCHSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1 ZINC000004084608 181071373 /nfs/dbraw/zinc/07/13/73/181071373.db2.gz WOFHQFKMPWNEBG-QZTJIDSGSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1 ZINC000004084609 181071470 /nfs/dbraw/zinc/07/14/70/181071470.db2.gz WOFHQFKMPWNEBG-ROUUACIJSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CC(C)CC[C@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1 ZINC000004084610 181071163 /nfs/dbraw/zinc/07/11/63/181071163.db2.gz WOFHQFKMPWNEBG-MSOLQXFVSA-N 0 3 321.505 5.017 50 0 biogenic DKAAHN CCCCC1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1 ZINC000004109018 181074572 /nfs/dbraw/zinc/07/45/72/181074572.db2.gz NOGGZZYZLNOAKR-SFTDATJTSA-N 0 3 323.480 5.116 50 0 DKAAHN CCCCC1(O)C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1 ZINC000004109019 181074606 /nfs/dbraw/zinc/07/46/06/181074606.db2.gz NOGGZZYZLNOAKR-NHCUHLMSSA-N 0 3 323.480 5.116 50 0 DKAAHN CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004128050 181076687 /nfs/dbraw/zinc/07/66/87/181076687.db2.gz KWSMMDMJKSEWTK-UHFFFAOYSA-N 0 3 315.460 5.368 50 0 DKAAHN CC(C)(C)c1ccc(NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000004366727 181102592 /nfs/dbraw/zinc/10/25/92/181102592.db2.gz FNGBDRNGYNKNFP-UHFFFAOYSA-N 0 3 322.496 5.061 50 0 DKAAHN C[C@@H](CCc1ccccc1)NCc1ccc(Cl)cc1Cl ZINC000004688988 181137068 /nfs/dbraw/zinc/13/70/68/181137068.db2.gz OTNJFCYELHWUEZ-ZDUSSCGKSA-N 0 3 308.252 5.104 50 0 DKAAHN C[C@H](CCc1ccccc1)NCc1ccc(Cl)cc1Cl ZINC000004688989 181137051 /nfs/dbraw/zinc/13/70/51/181137051.db2.gz OTNJFCYELHWUEZ-CYBMUJFWSA-N 0 3 308.252 5.104 50 0 DKAAHN CCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1 ZINC000004699197 181139154 /nfs/dbraw/zinc/13/91/54/181139154.db2.gz KDGWULBZBWAZMJ-OTYYAQKOSA-N 0 3 305.465 5.515 50 0 DKAAHN c1cc(C2CCCCCC2)cc2c3c4n(c12)CCN[C@@H]4CCC3 ZINC000004817390 181156223 /nfs/dbraw/zinc/15/62/23/181156223.db2.gz SLDKFENHOZHVFN-LJQANCHMSA-N 0 3 308.469 5.060 50 0 DKAAHN c1cc(C2CCCCCC2)cc2c3c4n(c12)CCN[C@H]4CCC3 ZINC000004817391 181155924 /nfs/dbraw/zinc/15/59/24/181155924.db2.gz SLDKFENHOZHVFN-IBGZPJMESA-N 0 3 308.469 5.060 50 0 DKAAHN Clc1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000004905646 181171487 /nfs/dbraw/zinc/17/14/87/181171487.db2.gz AQOUKOIMAVOMON-UHFFFAOYSA-N 0 3 308.812 5.511 50 0 DKAAHN CC(=O)c1cccc(Nc2c3ccccc3nc3c2CCCC3)c1 ZINC000004905652 181171754 /nfs/dbraw/zinc/17/17/54/181171754.db2.gz ZGLMBFXLMGIEBR-UHFFFAOYSA-N 0 3 316.404 5.060 50 0 DKAAHN Fc1ccc(Nc2c3ccccc3nc3c2CCCC3)c(F)c1 ZINC000004922278 181172739 /nfs/dbraw/zinc/17/27/39/181172739.db2.gz ONMDABXBMOHNOR-UHFFFAOYSA-N 0 3 310.347 5.135 50 0 DKAAHN COc1ccc(C)cc1Nc1c2ccccc2nc2c1CCCC2 ZINC000004922340 181173827 /nfs/dbraw/zinc/17/38/27/181173827.db2.gz QVQCQLPUQXVSAQ-UHFFFAOYSA-N 0 3 318.420 5.174 50 0 DKAAHN CCc1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000004922348 181173921 /nfs/dbraw/zinc/17/39/21/181173921.db2.gz YTSWUXQPOLANJR-UHFFFAOYSA-N 0 3 302.421 5.420 50 0 DKAAHN CC(C)c1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000004922353 181173767 /nfs/dbraw/zinc/17/37/67/181173767.db2.gz OZXUDZMTTCLPMQ-UHFFFAOYSA-N 0 3 316.448 5.981 50 0 DKAAHN CCc1cccc(Nc2c3ccccc3nc3c2CCCC3)c1 ZINC000004922375 181173522 /nfs/dbraw/zinc/17/35/22/181173522.db2.gz RFABSKJZACAOQT-UHFFFAOYSA-N 0 3 302.421 5.420 50 0 DKAAHN Fc1ccc(Nc2c3c(nc4ccccc42)CCC3)cc1Cl ZINC000004923553 181173763 /nfs/dbraw/zinc/17/37/63/181173763.db2.gz PAJDPJIJMAZZCQ-UHFFFAOYSA-N 0 3 312.775 5.260 50 0 DKAAHN Cc1ccc(Nc2c3c(nc4ccccc42)CCC3)c(Cl)c1 ZINC000004923630 181173681 /nfs/dbraw/zinc/17/36/81/181173681.db2.gz DVJNVVCOLOKBGO-UHFFFAOYSA-N 0 3 308.812 5.429 50 0 DKAAHN C[C@@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000004988277 181185260 /nfs/dbraw/zinc/18/52/60/181185260.db2.gz DSFVTRCLYACVIR-OAHLLOKOSA-N 0 3 317.517 5.362 50 0 DKAAHN C[C@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000004988281 181185091 /nfs/dbraw/zinc/18/50/91/181185091.db2.gz DSFVTRCLYACVIR-HNNXBMFYSA-N 0 3 317.517 5.362 50 0 DKAAHN Clc1ccc(Oc2cccc(CN3CCCCC3)c2)cc1 ZINC000004988311 181185765 /nfs/dbraw/zinc/18/57/65/181185765.db2.gz PTJPSVULAOUZOB-UHFFFAOYSA-N 0 3 301.817 5.118 50 0 DKAAHN C[C@@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 ZINC000004988783 181185856 /nfs/dbraw/zinc/18/58/56/181185856.db2.gz HDJMLRURBDOEBG-OAHLLOKOSA-N 0 3 315.844 5.364 50 0 DKAAHN C[C@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 ZINC000004988785 181185983 /nfs/dbraw/zinc/18/59/83/181185983.db2.gz HDJMLRURBDOEBG-HNNXBMFYSA-N 0 3 315.844 5.364 50 0 DKAAHN CC1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 ZINC000004989003 181185786 /nfs/dbraw/zinc/18/57/86/181185786.db2.gz YJPWCVFUNHOJJM-UHFFFAOYSA-N 0 3 315.844 5.364 50 0 DKAAHN CCOc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1 ZINC000006026683 181307220 /nfs/dbraw/zinc/30/72/20/181307220.db2.gz VCTRRIMEOSKQCM-UHFFFAOYSA-N 0 3 312.800 5.339 50 0 DKAAHN CC(=O)c1cccc(Nc2cc(C)nc3c(C)cc(C)cc23)c1 ZINC000006266194 181324500 /nfs/dbraw/zinc/32/45/00/181324500.db2.gz ICMJOMIJFNZMLY-UHFFFAOYSA-N 0 3 304.393 5.106 50 0 DKAAHN c1coc(CNCCCCCCOc2ccc3ccccc3c2)c1 ZINC000006345438 181333277 /nfs/dbraw/zinc/33/32/77/181333277.db2.gz VTFBKXKBXZXZFA-UHFFFAOYSA-N 0 3 323.436 5.162 50 0 DKAAHN CCOc1ccccc1Nc1cc(C)nc2c(C)cc(C)cc12 ZINC000006418758 181340127 /nfs/dbraw/zinc/34/01/27/181340127.db2.gz VSCIASIEDSDTBN-UHFFFAOYSA-N 0 3 306.409 5.302 50 0 DKAAHN Cc1cc(C)cc(Nc2c3ccccc3nc3c2CCCC3)c1 ZINC000006721939 181376745 /nfs/dbraw/zinc/37/67/45/181376745.db2.gz UYOMHXGTHRLATO-UHFFFAOYSA-N 0 3 302.421 5.474 50 0 DKAAHN Cc1cc(Cl)ccc1Nc1c2c(nc3ccccc31)CCC2 ZINC000006738754 181380588 /nfs/dbraw/zinc/38/05/88/181380588.db2.gz NONITXOJLBVANG-UHFFFAOYSA-N 0 3 308.812 5.429 50 0 DKAAHN CCc1ccccc1Nc1c2ccccc2nc2c1CCCC2 ZINC000006746211 181381595 /nfs/dbraw/zinc/38/15/95/181381595.db2.gz BODIINXOWFRHAZ-UHFFFAOYSA-N 0 3 302.421 5.420 50 0 DKAAHN CC(C)[C@@H](CCN1Cc2ccccc2C1)c1ccc(Cl)cc1 ZINC000006758432 181384216 /nfs/dbraw/zinc/38/42/16/181384216.db2.gz BJMLZAWCFUUOJS-HXUWFJFHSA-N 0 3 313.872 5.486 50 0 DKAAHN CC(C)[C@H](CCN1Cc2ccccc2C1)c1ccc(Cl)cc1 ZINC000006758434 181384204 /nfs/dbraw/zinc/38/42/04/181384204.db2.gz BJMLZAWCFUUOJS-FQEVSTJZSA-N 0 3 313.872 5.486 50 0 DKAAHN CCn1c2ccccc2c2cc(CNCc3cccs3)ccc21 ZINC000006871196 563334548 /nfs/dbraw/zinc/33/45/48/563334548.db2.gz XQYWOIAETIDHAM-UHFFFAOYSA-N 0 3 320.461 5.166 50 0 DKAAHN CCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000007262340 563877866 /nfs/dbraw/zinc/87/78/66/563877866.db2.gz BEEATTHJMIDYFM-UHFFFAOYSA-N 0 3 324.251 5.072 50 0 DKAAHN Cc1ccccc1[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000012586314 568417371 /nfs/dbraw/zinc/41/73/71/568417371.db2.gz WNMHTSBDKQEPOL-PGRDOPGGSA-N 0 3 301.433 5.435 50 0 DKAAHN CCC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC ZINC000013514023 563773855 /nfs/dbraw/zinc/77/38/55/563773855.db2.gz PKBJXKBRDPQZEK-LRSLUSHPSA-N 0 3 323.480 5.020 50 0 DKAAHN Cc1ccc(/N=c2\cccccc2Nc2ccc(C)cc2)cc1 ZINC000013756734 563388922 /nfs/dbraw/zinc/38/89/22/563388922.db2.gz YHQOCQQKIRBGOE-UHFFFAOYSA-N 0 3 300.405 5.279 50 0 DKAAHN c1ccc(C(NCc2cccc3cccnc32)c2ccccc2)cc1 ZINC000014901495 563673142 /nfs/dbraw/zinc/67/31/42/563673142.db2.gz USPIOQMINSRQNR-UHFFFAOYSA-N 0 3 324.427 5.114 50 0 DKAAHN Cc1oc(-c2cccc3ccccc32)nc1CN1CCC[C@@H](C)C1 ZINC000014975924 563404858 /nfs/dbraw/zinc/40/48/58/563404858.db2.gz TURYWZRWOFDXLU-OAHLLOKOSA-N 0 3 320.436 5.035 50 0 DKAAHN Cc1oc(-c2cccc3ccccc32)nc1CN1CCC[C@H](C)C1 ZINC000014975926 563404873 /nfs/dbraw/zinc/40/48/73/563404873.db2.gz TURYWZRWOFDXLU-HNNXBMFYSA-N 0 3 320.436 5.035 50 0 DKAAHN Cc1cccc([C@H]2CCCN2Cc2ccc(OC(C)C)cc2)c1 ZINC000015836828 182020549 /nfs/dbraw/zinc/02/05/49/182020549.db2.gz FWZQEYTWFPPBJG-OAQYLSRUSA-N 0 3 309.453 5.119 50 0 DKAAHN Cc1cccc([C@@H]2CCCN2Cc2ccc(OC(C)C)cc2)c1 ZINC000015836831 182020485 /nfs/dbraw/zinc/02/04/85/182020485.db2.gz FWZQEYTWFPPBJG-NRFANRHFSA-N 0 3 309.453 5.119 50 0 DKAAHN Fc1ccc([C@@H]2CCCN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015837389 182020461 /nfs/dbraw/zinc/02/04/61/182020461.db2.gz VGGUXBJBUCOJID-KRWDZBQOSA-N 0 3 323.333 5.182 50 0 DKAAHN Fc1ccc([C@H]2CCCN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015837393 182020421 /nfs/dbraw/zinc/02/04/21/182020421.db2.gz VGGUXBJBUCOJID-QGZVFWFLSA-N 0 3 323.333 5.182 50 0 DKAAHN CC1=NC(C)(C)CC1=C1C=C(C)C2(CC(C)(C)N=C2C)C(C)=C1 ZINC000019848907 182156307 /nfs/dbraw/zinc/15/63/07/182156307.db2.gz PKQMXMVSTGCYLQ-UHFFFAOYSA-N 0 3 310.485 5.462 50 0 DKAAHN Fc1ccccc1CN(CCc1ccccc1)Cc1ccccc1 ZINC000020169537 563417090 /nfs/dbraw/zinc/41/70/90/563417090.db2.gz FXYJSGMBMJBPBX-UHFFFAOYSA-N 0 3 319.423 5.071 50 0 DKAAHN Cc1ccc(Nc2c3c(nc4ccccc42)CCC3)cc1Cl ZINC000020858514 182249358 /nfs/dbraw/zinc/24/93/58/182249358.db2.gz RCIAWYOPJMVJOA-UHFFFAOYSA-N 0 3 308.812 5.429 50 0 DKAAHN COc1ccc2cc(CN[C@@H]3CCCc4ccccc43)ccc2c1 ZINC000025259646 563726076 /nfs/dbraw/zinc/72/60/76/563726076.db2.gz NRFLOXVWBLBJOH-JOCHJYFZSA-N 0 3 317.432 5.016 50 0 DKAAHN COc1ccc2cc(CN[C@H]3CCCc4ccccc43)ccc2c1 ZINC000025259650 563725939 /nfs/dbraw/zinc/72/59/39/563725939.db2.gz NRFLOXVWBLBJOH-QFIPXVFZSA-N 0 3 317.432 5.016 50 0 DKAAHN CCc1c(C)[nH]c(C2=C/C(=C3\N=C(C)C(CC)=C3C)CCC2)c1C ZINC000025757074 568412791 /nfs/dbraw/zinc/41/27/91/568412791.db2.gz ADMDLBDYDULKMP-PYCFMQQDSA-N 0 3 322.496 6.216 50 0 DKAAHN Cc1cc(CN[C@H](C)c2cccc3ccccc32)cc(C)c1O ZINC000032735878 563388867 /nfs/dbraw/zinc/38/88/67/563388867.db2.gz XJMMEGSOMTVLJX-MRXNPFEDSA-N 0 3 305.421 5.013 50 0 DKAAHN Cc1cc(CN[C@@H](C)c2cccc3ccccc32)cc(C)c1O ZINC000032735879 563389029 /nfs/dbraw/zinc/38/90/29/563389029.db2.gz 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3 319.901 5.827 50 0 DKAAHN CCOc1ccccc1CN1CCCCC[C@@H]1c1cccs1 ZINC000033087266 563443857 /nfs/dbraw/zinc/44/38/57/563443857.db2.gz VURSUXALYDVTGA-QGZVFWFLSA-N 0 3 315.482 5.264 50 0 DKAAHN CCOc1ccccc1CN1CCCCC[C@H]1c1cccs1 ZINC000033087267 563444067 /nfs/dbraw/zinc/44/40/67/563444067.db2.gz VURSUXALYDVTGA-KRWDZBQOSA-N 0 3 315.482 5.264 50 0 DKAAHN Clc1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1 ZINC000033087318 563444445 /nfs/dbraw/zinc/44/44/45/563444445.db2.gz QSIWTEZWQXEBFL-MRXNPFEDSA-N 0 3 305.874 5.519 50 0 DKAAHN Clc1ccc(CN2CCCCC[C@H]2c2cccs2)cc1 ZINC000033087319 563444288 /nfs/dbraw/zinc/44/42/88/563444288.db2.gz QSIWTEZWQXEBFL-INIZCTEOSA-N 0 3 305.874 5.519 50 0 DKAAHN Clc1ccccc1CN1CCCCC[C@@H]1c1cccs1 ZINC000033087324 563444856 /nfs/dbraw/zinc/44/48/56/563444856.db2.gz HXECSOHHZCQJPL-MRXNPFEDSA-N 0 3 305.874 5.519 50 0 DKAAHN Clc1ccccc1CN1CCCCC[C@H]1c1cccs1 ZINC000033087325 563444871 /nfs/dbraw/zinc/44/48/71/563444871.db2.gz HXECSOHHZCQJPL-INIZCTEOSA-N 0 3 305.874 5.519 50 0 DKAAHN Cc1c[nH]c(C2=CC3=C/C(=C4\N=CC(C)=C4C)CC[C@@H]3CC2)c1C ZINC000033404160 563445696 /nfs/dbraw/zinc/44/56/96/563445696.db2.gz QXQWTJZWQRKEKP-UBZKEQBWSA-N 0 3 318.464 5.820 50 0 DKAAHN Cc1c[nH]c(C2=CC3=C/C(=C4\N=CC(C)=C4C)CC[C@H]3CC2)c1C ZINC000033404161 563445721 /nfs/dbraw/zinc/44/57/21/563445721.db2.gz QXQWTJZWQRKEKP-LLWUOSFCSA-N 0 3 318.464 5.820 50 0 DKAAHN CN[C@H](C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000033977992 563847248 /nfs/dbraw/zinc/84/72/48/563847248.db2.gz HYLYTRKKGFVHIE-SECBINFHSA-N 0 3 314.187 5.205 50 0 DKAAHN CN[C@@H](C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000033977993 563847397 /nfs/dbraw/zinc/84/73/97/563847397.db2.gz HYLYTRKKGFVHIE-VIFPVBQESA-N 0 3 314.187 5.205 50 0 DKAAHN Cc1cc([C@H](C)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c(C)s1 ZINC000037099544 563906136 /nfs/dbraw/zinc/90/61/36/563906136.db2.gz AKEYLSILDWQOSZ-LEWSCRJBSA-N 0 3 305.409 5.137 50 0 DKAAHN Cc1cc([C@H](C)N[C@H]2CCCC[C@@H]2C(F)(F)F)c(C)s1 ZINC000037099546 563906175 /nfs/dbraw/zinc/90/61/75/563906175.db2.gz 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