smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2oc(=O)cc(CN3CCC(Cc4ccccc4)CC3)c2cc1C ZINC000005562556 210229116 /nfs/dbraw/zinc/22/91/16/210229116.db2.gz ZRLNLUMLJFMMAB-UHFFFAOYSA-N 0 3 361.485 4.865 50 0 FJAAHN Clc1cccc(-c2cc3c(c(OCc4ccco4)c2)OCCNC3)c1 ZINC000299769137 210017252 /nfs/dbraw/zinc/01/72/52/210017252.db2.gz NOACXSZYPZZVGD-UHFFFAOYSA-N 0 3 355.821 4.661 50 0 FJAAHN CCN1CCCC[C@H]1CNC(=O)c1cccc(-c2ccc(SC)cc2)c1 ZINC000299757098 210009050 /nfs/dbraw/zinc/00/90/50/210009050.db2.gz MQEIIOFFKNRMKH-FQEVSTJZSA-N 0 3 368.546 4.680 50 0 FJAAHN Cc1cc([C@@H](C)NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c(C)o1 ZINC000062424369 212030533 /nfs/dbraw/zinc/03/05/33/212030533.db2.gz WEIMQAIFMOBVHJ-CYBMUJFWSA-N 0 3 363.383 4.952 50 0 FJAAHN O=C(NC[C@H](c1cccc2ccccc21)N1CCCC1)Nc1ccccc1 ZINC000010330524 204010014 /nfs/dbraw/zinc/01/00/14/204010014.db2.gz VUNQTMOJYFSADF-JOCHJYFZSA-N 0 3 359.473 4.798 50 0 FJAAHN CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)o1 ZINC000003027312 204074371 /nfs/dbraw/zinc/07/43/71/204074371.db2.gz CAMZJWMMLZDLSE-UHFFFAOYSA-N 0 3 363.889 4.877 50 0 FJAAHN C[C@H]1CCC[C@H](N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1 ZINC000002735245 204053360 /nfs/dbraw/zinc/05/33/60/204053360.db2.gz SFOSMKKSCGZSAJ-CVDCTZTESA-N 0 3 362.517 4.690 50 0 FJAAHN CCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc32)cc1 ZINC000005808123 204226217 /nfs/dbraw/zinc/22/62/17/204226217.db2.gz XELQSWOULRGCLA-UHFFFAOYSA-N 0 3 350.418 4.862 50 0 FJAAHN CCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000007262341 204292499 /nfs/dbraw/zinc/29/24/99/204292499.db2.gz SMHRJDSIGDKJPT-UHFFFAOYSA-N 0 3 352.247 4.667 50 0 FJAAHN CC(C)[C@@H](NCC(=O)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1 ZINC000008003751 204313558 /nfs/dbraw/zinc/31/35/58/204313558.db2.gz VZUXACYVTQLCCK-GOSISDBHSA-N 0 3 368.374 4.770 50 0 FJAAHN Cc1nn(-c2ccccc2)c(N2CCCCC2)c1CNCCc1ccccc1 ZINC000008490539 204332583 /nfs/dbraw/zinc/33/25/83/204332583.db2.gz RAXQLDJQKLEICR-UHFFFAOYSA-N 0 3 374.532 4.503 50 0 FJAAHN C[C@@H](CNC(=S)Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1C ZINC000036847560 204394052 /nfs/dbraw/zinc/39/40/52/204394052.db2.gz FODGSWMIZSILCB-RYUDHWBXSA-N 0 3 360.354 4.543 50 0 FJAAHN CCc1cccc(C)c1NC(=O)CNC1(c2ccc(OC)cc2)CCCC1 ZINC000058441895 212010756 /nfs/dbraw/zinc/01/07/56/212010756.db2.gz MHTVQTCEMXACKK-UHFFFAOYSA-N 0 3 366.505 4.564 50 0 FJAAHN Cc1ccc(N(C(=O)c2ccco2)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000037560231 205027730 /nfs/dbraw/zinc/02/77/30/205027730.db2.gz OBRYVOOYVIYYAZ-UHFFFAOYSA-N 0 3 374.484 4.899 50 0 FJAAHN C[C@@H](O)CNCc1c(OCc2ccc(F)cc2Cl)ccc2ccccc21 ZINC000040743990 205080158 /nfs/dbraw/zinc/08/01/58/205080158.db2.gz UVBXJVYVXMEFBH-CQSZACIVSA-N 0 3 373.855 4.682 50 0 FJAAHN CCCOc1c(CNCCc2ccccc2F)cc(Cl)cc1OC ZINC000040722196 205077692 /nfs/dbraw/zinc/07/76/92/205077692.db2.gz YHDAJHBOMPXVAT-UHFFFAOYSA-N 0 3 351.849 4.609 50 0 FJAAHN CC(C)Oc1ccc(Br)cc1CNCCc1ccc(F)cc1 ZINC000040730182 205078350 /nfs/dbraw/zinc/07/83/50/205078350.db2.gz LGYOUBVWCDLSNY-UHFFFAOYSA-N 0 3 366.274 4.708 50 0 FJAAHN CC[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(C)c(C)c1 ZINC000044856502 205113565 /nfs/dbraw/zinc/11/35/65/205113565.db2.gz ZVRMCQWATNHWSF-HSZRJFAPSA-N 0 3 364.533 4.783 50 0 FJAAHN COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)cc1 ZINC000042995847 205099577 /nfs/dbraw/zinc/09/95/77/205099577.db2.gz ZYGDKXLRUGCIFO-GOSISDBHSA-N 0 3 365.452 4.604 50 0 FJAAHN CCC1(CC)CC[N@H+](Cc2ccccc2-c2nc(C(C)C)cc(=O)[n-]2)C1 ZINC000048488452 205164799 /nfs/dbraw/zinc/16/47/99/205164799.db2.gz DJDCBJXQPNNXNE-UHFFFAOYSA-N 0 3 353.510 4.572 50 0 FJAAHN CCC1(CC)CC[N@@H+](Cc2ccccc2-c2nc(C(C)C)cc(=O)[n-]2)C1 ZINC000048488452 205164801 /nfs/dbraw/zinc/16/48/01/205164801.db2.gz DJDCBJXQPNNXNE-UHFFFAOYSA-N 0 3 353.510 4.572 50 0 FJAAHN Cc1nc2sc3c(c2c(NC[C@H](c2cccs2)N(C)C)n1)CCCC3 ZINC000058164892 205252798 /nfs/dbraw/zinc/25/27/98/205252798.db2.gz CCRYGIIIDPKWFM-CQSZACIVSA-N 0 3 372.563 4.655 50 0 FJAAHN Cc1ccccc1CNC1(c2cccc(Br)c2)CCOCC1 ZINC000065604375 205359854 /nfs/dbraw/zinc/35/98/54/205359854.db2.gz MCSDCTQTPVGGCT-UHFFFAOYSA-N 0 3 360.295 4.553 50 0 FJAAHN Clc1ccc(-c2ccc(CNCCc3nc4ccccc4[nH]3)o2)cc1 ZINC000113399166 206088335 /nfs/dbraw/zinc/08/83/35/206088335.db2.gz JRRBVLMYIIRGMT-UHFFFAOYSA-N 0 3 351.837 4.809 50 0 FJAAHN CCCOc1ccc2ccccc2c1CNCCCOc1ccccn1 ZINC000113396652 206088960 /nfs/dbraw/zinc/08/89/60/206088960.db2.gz YGNNRHRJSVGITR-UHFFFAOYSA-N 0 3 350.462 4.582 50 0 FJAAHN COc1cc2c(cc1OC)CN(CC[C@H](C)c1ccc(Cl)cc1)CC2 ZINC000000664921 206129868 /nfs/dbraw/zinc/12/98/68/206129868.db2.gz QEYKVSJFGFOGHF-HNNXBMFYSA-N 0 3 359.897 4.909 50 0 FJAAHN CC1CCN([C@@H](CNc2ncnc3sccc32)c2cccs2)CC1 ZINC000008727557 206217739 /nfs/dbraw/zinc/21/77/39/206217739.db2.gz QSKKXLXLQGYOGQ-HNNXBMFYSA-N 0 3 358.536 4.638 50 0 FJAAHN CNCc1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000019777374 206327106 /nfs/dbraw/zinc/32/71/06/206327106.db2.gz PMMIUIHYYHKVHE-UHFFFAOYSA-N 0 3 360.668 4.954 50 0 FJAAHN CCCNCc1cc(Br)cc(Br)c1OCCC ZINC000020929700 206345885 /nfs/dbraw/zinc/34/58/85/206345885.db2.gz WRTYTJQVYIQJRO-UHFFFAOYSA-N 0 3 365.109 4.500 50 0 FJAAHN Fc1ccc([C@H]2CCN(Cc3cnc4c(-c5ccccc5)cnn4c3)C2)cc1 ZINC000215868435 206350921 /nfs/dbraw/zinc/35/09/21/206350921.db2.gz AXKYTDKZFHFKCT-FQEVSTJZSA-N 0 3 372.447 4.525 50 0 FJAAHN COc1cc(OC)c(OC)cc1CN[C@H](C)c1cccc2ccccc21 ZINC000022787609 211362128 /nfs/dbraw/zinc/36/21/28/211362128.db2.gz GFCMZVHUPIEGMT-OAHLLOKOSA-N 0 3 351.446 4.716 50 0 FJAAHN C[C@H](NCc1ccc(OCc2cccs2)cc1)[C@@H](O)c1ccccc1 ZINC000022076409 211337068 /nfs/dbraw/zinc/33/70/68/211337068.db2.gz AHZFATVSQZPAEZ-HRAATJIYSA-N 0 3 353.487 4.539 50 0 FJAAHN CCc1ccc(-c2n[nH]cc2CN2CCC[C@H]2c2c(C)noc2C)cc1 ZINC000021719997 211322570 /nfs/dbraw/zinc/32/25/70/211322570.db2.gz OHMJDQCCEOFRNP-IBGZPJMESA-N 0 3 350.466 4.581 50 0 FJAAHN CC(C)c1cc(=O)[n-]c(-c2ccc(C[N@H+](C)[C@H](C)c3cccs3)cc2)n1 ZINC000019781674 211255862 /nfs/dbraw/zinc/25/58/62/211255862.db2.gz SCQPAYRSIVMJPN-OAHLLOKOSA-N 0 3 367.518 4.815 50 0 FJAAHN CC(C)c1cc(=O)[n-]c(-c2ccc(C[N@@H+](C)[C@H](C)c3cccs3)cc2)n1 ZINC000019781674 211255866 /nfs/dbraw/zinc/25/58/66/211255866.db2.gz SCQPAYRSIVMJPN-OAHLLOKOSA-N 0 3 367.518 4.815 50 0 FJAAHN CCN(Cc1ccc(Cl)cc1)Cc1cc(=O)c2cc(C)cc(C)c2[nH]1 ZINC000015862285 211147364 /nfs/dbraw/zinc/14/73/64/211147364.db2.gz PHEHGBJIBJATSY-UHFFFAOYSA-N 0 3 354.881 4.820 50 0 FJAAHN CCN1CCC(N(Cc2cccs2)C(=O)Nc2cccc(C)c2)CC1 ZINC000015679761 211136839 /nfs/dbraw/zinc/13/68/39/211136839.db2.gz PMYNPJTZDLFQKT-UHFFFAOYSA-N 0 3 357.523 4.575 50 0 FJAAHN COc1cccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)c1 ZINC000015071549 211118845 /nfs/dbraw/zinc/11/88/45/211118845.db2.gz GHWLGVPEFSGFPE-GOSISDBHSA-N 0 3 365.452 4.604 50 0 FJAAHN COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2cccc(F)c2)cc1 ZINC000013776108 211058313 /nfs/dbraw/zinc/05/83/13/211058313.db2.gz UVOCKBWJADXADZ-YTFSRNRJSA-N 0 3 369.480 4.703 50 0 FJAAHN O=C(CCN(Cc1ccco1)C1CC1)Nc1c(Cl)cccc1Cl ZINC000037176482 211037921 /nfs/dbraw/zinc/03/79/21/211037921.db2.gz RDGMYXQYVGSIBW-UHFFFAOYSA-N 0 3 353.249 4.580 50 0 FJAAHN Cc1cc2oc(=O)cc(CN(C)CCOc3ccccc3Cl)c2cc1C ZINC000013001118 211018818 /nfs/dbraw/zinc/01/88/18/211018818.db2.gz LQWTZJIGBJARNH-UHFFFAOYSA-N 0 3 371.864 4.574 50 0 FJAAHN C[C@@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cc(F)ccc1F ZINC000012997272 211017752 /nfs/dbraw/zinc/01/77/52/211017752.db2.gz QDNXSCPPJLPWLD-UONOGXRCSA-N 0 3 354.400 4.796 50 0 FJAAHN CN(Cc1ccccc1)C(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000019762698 220294584 /nfs/dbraw/zinc/29/45/84/220294584.db2.gz GZRXZWPHPFRHBV-UHFFFAOYSA-N 0 3 370.496 4.517 50 0 FJAAHN CCCOc1ccc(C(=O)[C@@H](CN2CCCCC2)c2ccccc2)cc1 ZINC000001816655 210371129 /nfs/dbraw/zinc/37/11/29/210371129.db2.gz FFWCCKUNJDPIMI-QFIPXVFZSA-N 0 3 351.490 4.928 50 0 FJAAHN COc1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000019832607 220301367 /nfs/dbraw/zinc/30/13/67/220301367.db2.gz HHVDXWGGMLPDNA-UHFFFAOYSA-N 0 3 372.468 4.506 50 0 FJAAHN Oc1cccc([C@@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)c1 ZINC000020112551 220312331 /nfs/dbraw/zinc/31/23/31/220312331.db2.gz BRCOUGBOBWSOAF-QHCPKHFHSA-N 0 3 370.452 4.688 50 0 FJAAHN C[C@H](NCC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000049580908 221025737 /nfs/dbraw/zinc/02/57/37/221025737.db2.gz OMIGOPTULKAUBH-FQEVSTJZSA-N 0 3 372.512 4.676 50 0 FJAAHN C(=C/c1ccco1)\CN1CC[C@@H](c2ccnc(-c3ccc4c(c3)OCO4)c2)C1 ZINC000065382061 221207903 /nfs/dbraw/zinc/20/79/03/221207903.db2.gz QQWYCLGKHVBKAS-VUQTYRPGSA-N 0 3 374.440 4.573 50 0 FJAAHN OCc1ccc(-c2cc([C@@H]3CCN(C/C=C/c4ccccc4)C3)ccn2)cc1 ZINC000065490140 221226096 /nfs/dbraw/zinc/22/60/96/221226096.db2.gz MJVMMDGPFQLEAY-PTGVWUEVSA-N 0 3 370.496 4.744 50 0 FJAAHN Oc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C1CCCCC1)C2 ZINC000067769811 221282842 /nfs/dbraw/zinc/28/28/42/221282842.db2.gz XCZRRBFZIKMTRE-UHFFFAOYSA-N 0 3 358.869 4.635 50 0 FJAAHN Cc1ccccc1-c1ncc(CNCc2c[nH]nc2-c2cccs2)s1 ZINC000067981702 221312216 /nfs/dbraw/zinc/31/22/16/221312216.db2.gz HNVJMBZCQORBOC-UHFFFAOYSA-N 0 3 366.515 4.860 50 0 FJAAHN CCN1CCN(c2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)CC1 ZINC000000948991 132252482 /nfs/dbraw/zinc/25/24/82/132252482.db2.gz NPDCVVMVRVILGD-UHFFFAOYSA-N 0 3 374.532 4.736 50 0 FJAAHN CCCCN1CCN(c2nc3ccc(C)cc3c(-c3ccccc3)n2)CC1 ZINC000003899197 132385980 /nfs/dbraw/zinc/38/59/80/132385980.db2.gz XSZKJVXMIROOMV-UHFFFAOYSA-N 0 3 360.505 4.527 50 0 FJAAHN Cc1[nH]c2ccccc2c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000055543407 136127094 /nfs/dbraw/zinc/12/70/94/136127094.db2.gz GGGOIGYHPBDMBG-UHFFFAOYSA-N 0 3 373.422 4.817 50 0 FJAAHN c1csc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000057211582 136128235 /nfs/dbraw/zinc/12/82/35/136128235.db2.gz GKEBFAJNWNVGQL-UHFFFAOYSA-N 0 3 363.530 4.682 50 0 FJAAHN CN1CCN(c2cc(-c3ccccc3)nc3c2cccc3C(F)(F)F)CC1 ZINC000032666602 263393967 /nfs/dbraw/zinc/39/39/67/263393967.db2.gz KIVNPIZXNXQOKY-UHFFFAOYSA-N 0 3 371.406 4.672 50 0 FJAAHN C[C@@H]1CCC[C@H](N[C@@H]2C3=C(CCCC3)C(=O)N2Cc2ccccc2)[C@H]1C ZINC000245253912 524409428 /nfs/dbraw/zinc/40/94/28/524409428.db2.gz RROFHMUQHXNYJT-CTOYSFNJSA-N 0 3 352.522 4.640 50 0 FJAAHN C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)[C@@]1(C)O ZINC000239284808 525711949 /nfs/dbraw/zinc/71/19/49/525711949.db2.gz CBNTXTSZXBMDJP-DWPFRNKMSA-N 0 3 364.316 5.402 50 0 FJAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)C1CCC(C(C)(C)C)CC1 ZINC000239434097 526213220 /nfs/dbraw/zinc/21/32/20/526213220.db2.gz YZBWXUMBVMJAEN-VEDXQQSGSA-N 0 3 368.565 4.982 50 0 FJAAHN C[C@H](CC(=O)Nc1ccccc1)N[C@H](C)c1cccc(Br)c1 ZINC000078282222 526249743 /nfs/dbraw/zinc/24/97/43/526249743.db2.gz LYLIMNXRRNEDBX-ZIAGYGMSSA-N 0 3 361.283 4.517 50 0 FJAAHN OC(CNCc1ccccc1Cl)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000020365914 527503822 /nfs/dbraw/zinc/50/38/22/527503822.db2.gz OYMPLRCJMPIZAS-UHFFFAOYSA-N 0 3 373.830 4.644 50 0 FJAAHN O[C@@](CNCc1cccc(Cl)c1)(c1ccccc1)c1ccc(F)cc1 ZINC000020365952 527680690 /nfs/dbraw/zinc/68/06/90/527680690.db2.gz UCHRBQPSBFRIHH-NRFANRHFSA-N 0 3 355.840 4.505 50 0 FJAAHN FC(F)(F)c1ccc(CN[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 ZINC000089787891 527681981 /nfs/dbraw/zinc/68/19/81/527681981.db2.gz QWSAPFKVJVGVRZ-LJQANCHMSA-N 0 3 363.379 4.718 50 0 FJAAHN FC(F)(F)c1ccc(CN2CCC[C@H](c3nccn3CC3CC3)C2)cc1 ZINC000082125876 527682043 /nfs/dbraw/zinc/68/20/43/527682043.db2.gz VVYFYMXJMNSKDH-KRWDZBQOSA-N 0 3 363.427 4.692 50 0 FJAAHN FC(F)(F)c1ccc(CN[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 ZINC000089787892 527682064 /nfs/dbraw/zinc/68/20/64/527682064.db2.gz QWSAPFKVJVGVRZ-IBGZPJMESA-N 0 3 363.379 4.718 50 0 FJAAHN O=C(c1cccc(-c2cccc(F)c2)c1)N1CCCC[C@H]1CN1CCCC1 ZINC000222279141 568511318 /nfs/dbraw/zinc/51/13/18/568511318.db2.gz MGVOQFYAPBMWDK-QFIPXVFZSA-N 0 3 366.480 4.583 50 0 FJAAHN CC(C)[C@@H]1COCCN1CCCc1ccc(COc2ccccc2)cc1 ZINC000095101107 570451260 /nfs/dbraw/zinc/45/12/60/570451260.db2.gz DMEITRWKYQAHAB-QHCPKHFHSA-N 0 3 353.506 4.555 50 0 FJAAHN C[C@@H]1CCCCN1Cc1cccc(NC(=O)NCc2ccc(F)c(F)c2)c1 ZINC000095520561 570467313 /nfs/dbraw/zinc/46/73/13/570467313.db2.gz WXOWEPUGBPJLNN-OAHLLOKOSA-N 0 3 373.447 4.661 50 0 FJAAHN 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