smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000002483064 169794365 /nfs/dbraw/zinc/79/43/65/169794365.db2.gz CUZKSHUSJWGIED-YXJHDRRASA-N 0 0 265.331 4.652 10 10 CJCERN CCN(CC)c1ccc(/C=C/c2ccccc2)cc1 ZINC000003600985 169900330 /nfs/dbraw/zinc/90/03/30/169900330.db2.gz FBZZYZMCLSMELP-ZHACJKMWSA-N 0 0 251.373 4.703 10 10 CJCERN Fc1cccc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000004110490 567855507 /nfs/dbraw/zinc/85/55/07/567855507.db2.gz TYQSVLSDEJEKSY-VBQJREDUSA-N 0 0 265.331 4.652 10 10 CJCERN Fc1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000004110492 567855422 /nfs/dbraw/zinc/85/54/22/567855422.db2.gz TYQSVLSDEJEKSY-ZQIUZPCESA-N 0 0 265.331 4.652 10 10 CJCERN Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 ZINC000004450076 169968129 /nfs/dbraw/zinc/96/81/29/169968129.db2.gz HXRTXXXBRLLKPU-JJRVBVJISA-N 0 0 282.774 4.562 10 10 CJCERN CC/C(=C(/CC)c1ccc(O)c(O)c1)c1ccc(O)cc1 ZINC000004655384 560199568 /nfs/dbraw/zinc/19/95/68/560199568.db2.gz MOVGOKPAVPTKIV-FOCLMDBBSA-N 0 0 284.355 4.534 10 10 in-vitro CJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000004797941 170019143 /nfs/dbraw/zinc/01/91/43/170019143.db2.gz DTYQIOJPXOFYPX-ZWOKBUDYSA-N 0 0 289.378 4.716 10 10 CJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000004797944 170019489 /nfs/dbraw/zinc/01/94/89/170019489.db2.gz DTYQIOJPXOFYPX-QKLQHJQFSA-N 0 0 289.378 4.716 10 10 CJCERN CCN(CC)c1ccc(N=Nc2[nH]nc3ccccc32)cc1 ZINC000005114764 170067346 /nfs/dbraw/zinc/06/73/46/170067346.db2.gz FKJXEQVPDULPEI-ZZEZOPTASA-N 0 0 293.374 4.825 10 10 CJCERN CC(C)C[C@@H](C)N(c1ccccc1)c1ccc(N)cc1 ZINC000005138271 170069932 /nfs/dbraw/zinc/06/99/32/170069932.db2.gz KZTCAXCBXSIQSS-OAHLLOKOSA-N 0 0 268.404 4.842 10 10 CJCERN CC(C)C[C@H](C)N(c1ccccc1)c1ccc(N)cc1 ZINC000005138286 170070165 /nfs/dbraw/zinc/07/01/65/170070165.db2.gz KZTCAXCBXSIQSS-HNNXBMFYSA-N 0 0 268.404 4.842 10 10 CJCERN CN(C)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000005140511 170070328 /nfs/dbraw/zinc/07/03/28/170070328.db2.gz OKQSWCXNELJRIO-ONEGZZNKSA-N 0 0 257.764 4.576 10 10 CJCERN c1ccc(/N=N/c2ccc(N3CCCC3)cc2)cc1 ZINC000005162295 170072683 /nfs/dbraw/zinc/07/26/83/170072683.db2.gz BFIIGQJDJWMBPV-ISLYRVAYSA-N 0 0 251.333 4.702 10 10 CJCERN Oc1cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc1O ZINC000005252428 170079915 /nfs/dbraw/zinc/07/99/15/170079915.db2.gz VVFBQCGAPKEBAQ-UHFFFAOYSA-N 0 0 294.394 4.719 10 10 CJCERN CCN(C)c1ccc(Cc2ccc(N(CC)CC)cc2)cc1 ZINC000005311367 170085022 /nfs/dbraw/zinc/08/50/22/170085022.db2.gz MHIDNIYVXQGKCH-UHFFFAOYSA-N 0 0 296.458 4.580 10 10 CJCERN CCN(CC)c1ccc([C@@H](C)c2ccc(N(C)C)cc2)cc1 ZINC000005311813 170085332 /nfs/dbraw/zinc/08/53/32/170085332.db2.gz DKQKXFGLOAFOGL-INIZCTEOSA-N 0 0 296.458 4.751 10 10 CJCERN CCN(CC)c1ccc([C@H](C)c2ccc(N(C)C)cc2)cc1 ZINC000005311833 170085122 /nfs/dbraw/zinc/08/51/22/170085122.db2.gz DKQKXFGLOAFOGL-MRXNPFEDSA-N 0 0 296.458 4.751 10 10 CJCERN CCc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 ZINC000005317290 170085181 /nfs/dbraw/zinc/08/51/81/170085181.db2.gz QTNNZELQKWUFTO-ISLYRVAYSA-N 0 0 253.349 4.730 10 10 CJCERN CN(C)c1ccc(-c2nc3c(ccc4ccccc34)o2)cc1 ZINC000005328743 170085775 /nfs/dbraw/zinc/08/57/75/170085775.db2.gz AJKNFVYQYSCRST-UHFFFAOYSA-N 0 0 288.350 4.714 10 10 CJCERN CC(=O)Nc1sc(C)c(C)c1/N=N/c1ccccc1 ZINC000005361196 567859460 /nfs/dbraw/zinc/85/94/60/567859460.db2.gz LFIDOLWWGMKHCQ-WUKNDPDISA-N 0 0 273.361 4.739 10 10 CJCERN Cc1ccc(/N=N/c2cc(C)cc(C)c2N)c(C)c1 ZINC000005419746 170097280 /nfs/dbraw/zinc/09/72/80/170097280.db2.gz LERDYFSISFKRET-VHEBQXMUSA-N 0 0 253.349 4.918 10 10 CJCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccco1 ZINC000005680995 170127940 /nfs/dbraw/zinc/12/79/40/170127940.db2.gz WIQWJHJRVRSMAW-FMQUCBEESA-N 0 0 291.310 4.947 10 10 CJCERN CC1=CC(=NNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C=C1 ZINC000005681257 170128018 /nfs/dbraw/zinc/12/80/18/170128018.db2.gz VDUKPTIFMDHSNG-FOCLMDBBSA-N 0 0 291.694 4.678 10 10 CJCERN Cc1ccc(NN=C2C=C(Br)C=CC2=O)cc1 ZINC000005682448 170127876 /nfs/dbraw/zinc/12/78/76/170127876.db2.gz NDQPUXHJDYKPML-FOCLMDBBSA-N 0 0 291.148 4.879 10 10 CJCERN O=C1C=CC(Br)=CC1=NNc1ccc(F)cc1 ZINC000005714785 170132442 /nfs/dbraw/zinc/13/24/42/170132442.db2.gz JOEAJFYOTLGLGO-FOCLMDBBSA-N 0 0 295.111 4.709 10 10 CJCERN O=C1C=CC(=NNc2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000005739718 184532685 /nfs/dbraw/zinc/53/26/85/184532685.db2.gz OHJOUARYKHMODJ-ISLYRVAYSA-N 0 0 293.282 4.869 10 10 CJCERN O=C1C=CC(=NNc2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000005739719 184532680 /nfs/dbraw/zinc/53/26/80/184532680.db2.gz DIIUPNMFNJKXQW-ISLYRVAYSA-N 0 0 293.282 4.869 10 10 CJCERN CCN(Cc1c(O)ccc2ccccc21)c1ccccc1 ZINC000005795074 170141112 /nfs/dbraw/zinc/14/11/12/170141112.db2.gz GXZLOFYDITXNNP-UHFFFAOYSA-N 0 0 277.367 4.572 10 10 CJCERN CCC1=CC(=NNc2cc(C)cc(C)c2)C(=O)C=C1 ZINC000005877347 170149568 /nfs/dbraw/zinc/14/95/68/170149568.db2.gz OHXISBKRXKEHLM-ISLYRVAYSA-N 0 0 254.333 4.987 10 10 CJCERN CCC1=CC(=NNc2cc(C)ccc2C)C(=O)C=C1 ZINC000005877350 170149652 /nfs/dbraw/zinc/14/96/52/170149652.db2.gz AHLDVKWZEGHNFL-ISLYRVAYSA-N 0 0 254.333 4.987 10 10 CJCERN CCC1=CC(=NNc2ccc(C)cc2C)C(=O)C=C1 ZINC000005877399 170149475 /nfs/dbraw/zinc/14/94/75/170149475.db2.gz ZPOACYWNICFOBP-ISLYRVAYSA-N 0 0 254.333 4.987 10 10 CJCERN CCC1=CC(=NNc2ccc([N+](=O)[O-])cc2C)C(=O)C=C1 ZINC000005877402 170149572 /nfs/dbraw/zinc/14/95/72/170149572.db2.gz SSWAGUCUDHSESH-WUKNDPDISA-N 0 0 285.303 4.587 10 10 CJCERN CCC1=CC(=NNc2cccc(C(C)=O)c2)C(=O)C=C1 ZINC000005877404 170149399 /nfs/dbraw/zinc/14/93/99/170149399.db2.gz JQQSFTZUDPMUFZ-ISLYRVAYSA-N 0 0 268.316 4.573 10 10 CJCERN CCC1=CC(=NNc2cccc([N+](=O)[O-])c2C)C(=O)C=C1 ZINC000005877415 170149551 /nfs/dbraw/zinc/14/95/51/170149551.db2.gz MJRNIFOADXOAHA-WUKNDPDISA-N 0 0 285.303 4.587 10 10 CJCERN COc1ccc(NN=C2C=C(C(C)C)C=CC2=O)cc1 ZINC000006307264 170189715 /nfs/dbraw/zinc/18/97/15/170189715.db2.gz XPPIBEXDZACKNZ-ISLYRVAYSA-N 0 0 270.332 4.940 10 10 CJCERN CCOc1ccc(NN=C2C=C(Cl)C=CC2=O)cc1 ZINC000006388176 170197164 /nfs/dbraw/zinc/19/71/64/170197164.db2.gz BRXCSQGWDIFLAN-WUKNDPDISA-N 0 0 276.723 4.860 10 10 CJCERN CC1=CC(Br)=CC(=NNc2ccccc2)C1=O ZINC000006477356 170204397 /nfs/dbraw/zinc/20/43/97/170204397.db2.gz VSTXSPSIKHQARN-FOCLMDBBSA-N 0 0 291.148 4.879 10 10 CJCERN O=C1C=CC(Cl)=CC1=NNc1ccc(F)cc1 ZINC000006526644 170210540 /nfs/dbraw/zinc/21/05/40/170210540.db2.gz KJCALFREFMTPPZ-FOCLMDBBSA-N 0 0 250.660 4.600 10 10 CJCERN COc1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 ZINC000006545068 170212198 /nfs/dbraw/zinc/21/21/98/170212198.db2.gz FVXRAHBRAFLJKV-SZVBFZGTSA-N 0 0 277.367 4.522 10 10 CJCERN COc1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000006545070 170212036 /nfs/dbraw/zinc/21/20/36/170212036.db2.gz FVXRAHBRAFLJKV-HHXXYDBFSA-N 0 0 277.367 4.522 10 10 CJCERN COc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 ZINC000006545078 170212050 /nfs/dbraw/zinc/21/20/50/170212050.db2.gz FVXRAHBRAFLJKV-SUMDDJOVSA-N 0 0 277.367 4.522 10 10 CJCERN COc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000006545080 170212192 /nfs/dbraw/zinc/21/21/92/170212192.db2.gz FVXRAHBRAFLJKV-AYBZRNKSSA-N 0 0 277.367 4.522 10 10 CJCERN Cc1ccc(C2=C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1 ZINC000006798031 170244819 /nfs/dbraw/zinc/24/48/19/170244819.db2.gz BHCNOVHOPKCNEU-XNTDXEJSSA-N 0 0 296.753 4.630 10 10 CJCERN Cc1ccc(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)cc1 ZINC000006798039 170244937 /nfs/dbraw/zinc/24/49/37/170244937.db2.gz SQNHVFUTNCUKHO-XNTDXEJSSA-N 0 0 296.753 4.630 10 10 CJCERN CC1(C)CC(=S)C2=C(C1)Nc1ccccc1S2 ZINC000006859155 170250784 /nfs/dbraw/zinc/25/07/84/170250784.db2.gz MWMPTMPOIQEZDP-UHFFFAOYSA-N 0 0 261.415 4.606 10 10 CJCERN CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000006935482 170256724 /nfs/dbraw/zinc/25/67/24/170256724.db2.gz PWHZFFVMEAULAM-ZWOKBUDYSA-N 0 0 291.394 4.912 10 10 CJCERN CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000006935513 170256684 /nfs/dbraw/zinc/25/66/84/170256684.db2.gz PWHZFFVMEAULAM-QKLQHJQFSA-N 0 0 291.394 4.912 10 10 CJCERN CCOc1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000006935802 170256807 /nfs/dbraw/zinc/25/68/07/170256807.db2.gz QXBNULWBUYSJCY-BXWFABGCSA-N 0 0 291.394 4.912 10 10 CJCERN CCOc1cccc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000006935866 170256507 /nfs/dbraw/zinc/25/65/07/170256507.db2.gz QXBNULWBUYSJCY-FCEWJHQRSA-N 0 0 291.394 4.912 10 10 CJCERN COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000006954247 170258804 /nfs/dbraw/zinc/25/88/04/170258804.db2.gz ZAHIULLYQBFCEU-BXWFABGCSA-N 0 0 277.367 4.522 10 10 CJCERN COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000006954268 170258773 /nfs/dbraw/zinc/25/87/73/170258773.db2.gz ZAHIULLYQBFCEU-FCEWJHQRSA-N 0 0 277.367 4.522 10 10 CJCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C1CCC1 ZINC000007771870 170301292 /nfs/dbraw/zinc/30/12/92/170301292.db2.gz GNUGEECWVBMPFL-FMQUCBEESA-N 0 0 279.343 4.841 10 10 CJCERN COc1cccc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000008168311 170322405 /nfs/dbraw/zinc/32/24/05/170322405.db2.gz YSPVQXGGEHZRFY-FRQCXROJSA-N 0 0 295.357 4.661 10 10 CJCERN COc1cccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)c1 ZINC000008168322 170322449 /nfs/dbraw/zinc/32/24/49/170322449.db2.gz FJXHWDQOMCPJPN-HDMKZQKVSA-N 0 0 295.357 4.661 10 10 CJCERN COc1cccc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000008168362 170322442 /nfs/dbraw/zinc/32/24/42/170322442.db2.gz YSPVQXGGEHZRFY-TXPKVOOTSA-N 0 0 295.357 4.661 10 10 CJCERN COc1cccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c1 ZINC000008168372 170322496 /nfs/dbraw/zinc/32/24/96/170322496.db2.gz FJXHWDQOMCPJPN-RLFYNMQTSA-N 0 0 295.357 4.661 10 10 CJCERN COc1ccccc1[C@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21 ZINC000008169392 170322320 /nfs/dbraw/zinc/32/23/20/170322320.db2.gz GXJOGAQANZOQCY-KSMMKXTCSA-N 0 0 295.357 4.661 10 10 CJCERN COc1ccccc1[C@H]1Nc2c(F)cccc2[C@H]2C=CC[C@H]21 ZINC000008169393 170322410 /nfs/dbraw/zinc/32/24/10/170322410.db2.gz XEJLAZHQAVJFRC-JCGVRSQUSA-N 0 0 295.357 4.661 10 10 CJCERN COc1ccccc1[C@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]21 ZINC000008169401 170322296 /nfs/dbraw/zinc/32/22/96/170322296.db2.gz GXJOGAQANZOQCY-NJSLBKSFSA-N 0 0 295.357 4.661 10 10 CJCERN COc1ccccc1[C@H]1Nc2c(F)cccc2[C@H]2C=CC[C@@H]21 ZINC000008169402 170322391 /nfs/dbraw/zinc/32/23/91/170322391.db2.gz XEJLAZHQAVJFRC-LXIYXOSZSA-N 0 0 295.357 4.661 10 10 CJCERN Nc1ccc(Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000008436396 170336605 /nfs/dbraw/zinc/33/66/05/170336605.db2.gz IGOOWNYHNARBBR-UHFFFAOYSA-N 0 0 260.340 4.679 10 10 CJCERN Nc1ccc(COc2ccccc2-c2ccccc2)cc1 ZINC000011804805 170443174 /nfs/dbraw/zinc/44/31/74/170443174.db2.gz WCCMQAANDUNGIH-UHFFFAOYSA-N 0 0 275.351 4.515 10 10 CJCERN Nc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 ZINC000011804883 170443312 /nfs/dbraw/zinc/44/33/12/170443312.db2.gz OZTBRQYCASDFTG-UHFFFAOYSA-N 0 0 277.323 4.853 10 10 CJCERN CC(C)c1cc2ccc3c(c2c(O)c1O)C(=O)CCC3(C)C ZINC000013373309 567019656 /nfs/dbraw/zinc/01/96/56/567019656.db2.gz CEIJAQIIDANFLF-UHFFFAOYSA-N 0 0 298.382 4.629 10 10 CJCERN COc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000013635448 170570909 /nfs/dbraw/zinc/57/09/09/170570909.db2.gz ZHZKSGKYCJWYNE-DAYGRLMNSA-N 0 0 295.357 4.661 10 10 CJCERN COc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013635457 170571119 /nfs/dbraw/zinc/57/11/19/170571119.db2.gz ZHZKSGKYCJWYNE-MPGHIAIKSA-N 0 0 295.357 4.661 10 10 CJCERN Oc1ccc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013636594 170570885 /nfs/dbraw/zinc/57/08/85/170570885.db2.gz AJYBDYULTYLUMB-GRDNDAEWSA-N 0 0 297.785 4.872 10 10 CJCERN Oc1ccc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000013636600 170571076 /nfs/dbraw/zinc/57/10/76/170571076.db2.gz AJYBDYULTYLUMB-JJRVBVJISA-N 0 0 297.785 4.872 10 10 CJCERN Cc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1)N2 ZINC000013636636 170570852 /nfs/dbraw/zinc/57/08/52/170570852.db2.gz MCHPJJDSMNXOOZ-QKLQHJQFSA-N 0 0 291.394 4.836 10 10 CJCERN Cc1cc(C)c2c(c1)N[C@@H](c1ccc(O)cc1)[C@H]1CC=C[C@H]21 ZINC000013636826 170571015 /nfs/dbraw/zinc/57/10/15/170571015.db2.gz CTHASDLPKFIORN-ZWOKBUDYSA-N 0 0 291.394 4.836 10 10 CJCERN Cc1ccc2c(c1C)N[C@H](c1ccc(O)cc1)[C@H]1CC=C[C@H]21 ZINC000013637183 170571436 /nfs/dbraw/zinc/57/14/36/170571436.db2.gz UEHBGHNRGNSLLO-ABSDTBQOSA-N 0 0 291.394 4.836 10 10 CJCERN CN(C)c1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013643376 170572170 /nfs/dbraw/zinc/57/21/70/170572170.db2.gz HNKBSWWUWPVEIT-IMFGXOCKSA-N 0 0 290.410 4.579 10 10 CJCERN Cc1ccsc1[C@@H]1Nc2ccc(O)cc2[C@H]2C=CC[C@@H]21 ZINC000013645368 170572649 /nfs/dbraw/zinc/57/26/49/170572649.db2.gz NKDCGVGFAMJBMW-HEHGZKQESA-N 0 0 283.396 4.589 10 10 CJCERN COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1sccc1C)N2 ZINC000013645649 170572364 /nfs/dbraw/zinc/57/23/64/170572364.db2.gz MFLDNXYSTHBHFS-ZQIUZPCESA-N 0 0 297.423 4.892 10 10 CJCERN Cc1ccsc1[C@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]21 ZINC000013645874 170572611 /nfs/dbraw/zinc/57/26/11/170572611.db2.gz RNSCXTRXDVUEGA-KFNAQCHYSA-N 0 0 283.396 4.589 10 10 CJCERN Cc1ccsc1[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]21 ZINC000013645876 170572493 /nfs/dbraw/zinc/57/24/93/170572493.db2.gz RNSCXTRXDVUEGA-AXAPSJFSSA-N 0 0 283.396 4.589 10 10 CJCERN COc1cccc2c1N[C@H](c1sccc1C)[C@@H]1CC=C[C@H]21 ZINC000014455879 170634401 /nfs/dbraw/zinc/63/44/01/170634401.db2.gz DSWBNJNIHHSDAD-MRRJBJDNSA-N 0 0 297.423 4.892 10 10 CJCERN Cc1ccc([C@@H]2Nc3ccc(O)cc3[C@H]3C=CC[C@@H]32)s1 ZINC000014456282 170634213 /nfs/dbraw/zinc/63/42/13/170634213.db2.gz ARVODILFKZDQNE-GDZNZVCISA-N 0 0 283.396 4.589 10 10 CJCERN COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(C)s1)N2 ZINC000014456364 170634489 /nfs/dbraw/zinc/63/44/89/170634489.db2.gz BLAFFHMQWKMUTH-IYOUNJFTSA-N 0 0 297.423 4.892 10 10 CJCERN COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(C)s1)N2 ZINC000014456366 170634174 /nfs/dbraw/zinc/63/41/74/170634174.db2.gz BLAFFHMQWKMUTH-DEYYWGMASA-N 0 0 297.423 4.892 10 10 CJCERN Cc1ccc([C@@H]2Nc3c(O)ccc(C)c3[C@H]3C=CC[C@@H]32)s1 ZINC000014456429 170634933 /nfs/dbraw/zinc/63/49/33/170634933.db2.gz 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ZINC000021788935 171323297 /nfs/dbraw/zinc/32/32/97/171323297.db2.gz DCGVNIINLIJFCP-GDBMZVCRSA-N 0 0 281.399 4.978 10 10 CJCERN Cc1cc(C)cc(N[C@@H]2C[C@H](C)c3c2c(O)ccc3C)c1 ZINC000021788939 171323328 /nfs/dbraw/zinc/32/33/28/171323328.db2.gz DCGVNIINLIJFCP-GOEBONIOSA-N 0 0 281.399 4.978 10 10 CJCERN Cc1cc(C)cc(N[C@H]2C[C@@H](C)c3c2c(O)ccc3C)c1 ZINC000021788943 171323284 /nfs/dbraw/zinc/32/32/84/171323284.db2.gz DCGVNIINLIJFCP-ZBFHGGJFSA-N 0 0 281.399 4.978 10 10 CJCERN Cc1cc(C)cc(N[C@H]2C[C@H](C)c3c2c(O)ccc3C)c1 ZINC000021788947 171323451 /nfs/dbraw/zinc/32/34/51/171323451.db2.gz DCGVNIINLIJFCP-HOCLYGCPSA-N 0 0 281.399 4.978 10 10 CJCERN CCN(CC)c1ccc(CNc2ccc(C)c(C)c2)cc1 ZINC000021798495 171325588 /nfs/dbraw/zinc/32/55/88/171325588.db2.gz UKOAVIOLETWLMI-UHFFFAOYSA-N 0 0 282.431 4.762 10 10 CJCERN C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1O ZINC000021809260 171328617 /nfs/dbraw/zinc/32/86/17/171328617.db2.gz JNUAJISBISKNAH-SECBINFHSA-N 0 0 282.170 4.872 10 10 CJCERN C[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1O ZINC000021809262 171328503 /nfs/dbraw/zinc/32/85/03/171328503.db2.gz JNUAJISBISKNAH-VIFPVBQESA-N 0 0 282.170 4.872 10 10 CJCERN CC(C)(C)OC(=O)/N=N\Cc1ccc(-c2ccccn2)cc1 ZINC000022008431 171348736 /nfs/dbraw/zinc/34/87/36/171348736.db2.gz CMTCGNUOPCHVIH-VXPUYCOJSA-N 0 0 297.358 4.636 10 10 CJCERN Oc1ccc2c(ccc3c4ccccc4ccc32)c1O ZINC000025977610 171469372 /nfs/dbraw/zinc/46/93/72/171469372.db2.gz AQHBHRWGGYLFLS-UHFFFAOYSA-N 0 0 260.292 4.557 10 10 CJCERN S=C(/N=N/c1ccccc1)/N=N\c1ccccc1 ZINC000034591424 567888853 /nfs/dbraw/zinc/88/88/53/567888853.db2.gz GWJXGGNBNZFXMM-QUDUTFMFSA-N 0 0 254.318 4.839 10 10 CJCERN Cc1ccc(C)n1-c1ccccc1Cc1ccccc1 ZINC000034616412 171845755 /nfs/dbraw/zinc/84/57/55/171845755.db2.gz NTIKOEJOCFRUDZ-UHFFFAOYSA-N 0 0 261.368 4.685 10 10 CJCERN Cc1ccc(C)n1-c1ccc(Cl)cc1C(F)(F)F ZINC000035120116 171990646 /nfs/dbraw/zinc/99/06/46/171990646.db2.gz XFUVRGFCUZFWNP-UHFFFAOYSA-N 0 0 273.685 4.766 10 10 CJCERN Cc1ccc(C)n1-c1ccc2c(c1)Cc1ccccc1-2 ZINC000035120183 171990356 /nfs/dbraw/zinc/99/03/56/171990356.db2.gz QILSXTKGMQLOIR-UHFFFAOYSA-N 0 0 259.352 4.665 10 10 CJCERN Cc1ccc(C)n1C(c1ccccc1)c1ccccc1 ZINC000035120326 171990595 /nfs/dbraw/zinc/99/05/95/171990595.db2.gz DOROWUCTOQHINQ-UHFFFAOYSA-N 0 0 261.368 4.743 10 10 CJCERN Cc1ccc(O)c([C@@H](C)Nc2cccc(Cl)c2F)c1 ZINC000035628983 172309008 /nfs/dbraw/zinc/30/90/08/172309008.db2.gz DFPPSQILNJIDNF-SNVBAGLBSA-N 0 0 279.742 4.666 10 10 CJCERN Cc1ccc(O)c([C@H](C)Nc2cccc(Cl)c2F)c1 ZINC000035628984 172309258 /nfs/dbraw/zinc/30/92/58/172309258.db2.gz DFPPSQILNJIDNF-JTQLQIEISA-N 0 0 279.742 4.666 10 10 CJCERN Cc1ccc(O)c([C@@H](C)Nc2ccc(F)cc2Cl)c1 ZINC000035629011 172308846 /nfs/dbraw/zinc/30/88/46/172308846.db2.gz SYHNJJXNZDGGBK-SNVBAGLBSA-N 0 0 279.742 4.666 10 10 CJCERN Cc1ccc(O)c([C@H](C)Nc2ccc(F)cc2Cl)c1 ZINC000035629012 172309124 /nfs/dbraw/zinc/30/91/24/172309124.db2.gz SYHNJJXNZDGGBK-JTQLQIEISA-N 0 0 279.742 4.666 10 10 CJCERN Cc1ccc(C)n1-c1c(Cl)cccc1C(F)(F)F ZINC000035651208 172327499 /nfs/dbraw/zinc/32/74/99/172327499.db2.gz GOYYWZRUXKKIFJ-UHFFFAOYSA-N 0 0 273.685 4.766 10 10 CJCERN Nc1ccc(CCSc2cc(Cl)ccc2Cl)cc1 ZINC000035677436 172347894 /nfs/dbraw/zinc/34/78/94/172347894.db2.gz QHKLFIFGAYLSHX-UHFFFAOYSA-N 0 0 298.238 4.910 10 10 CJCERN C[C@H](Nc1ccc2sccc2c1)c1ccccc1O ZINC000036976313 172842656 /nfs/dbraw/zinc/84/26/56/172842656.db2.gz UGAATTJGGXIUHL-NSHDSACASA-N 0 0 269.369 4.780 10 10 CJCERN C[C@@H](Nc1ccc2sccc2c1)c1ccccc1O ZINC000036976315 172842926 /nfs/dbraw/zinc/84/29/26/172842926.db2.gz UGAATTJGGXIUHL-LLVKDONJSA-N 0 0 269.369 4.780 10 10 CJCERN Cc1ccc([C@H](C)Nc2ccc(Cl)c(F)c2)c(O)c1 ZINC000037069754 172931275 /nfs/dbraw/zinc/93/12/75/172931275.db2.gz RPJRWIXAHDODKM-JTQLQIEISA-N 0 0 279.742 4.666 10 10 CJCERN CC[C@@H](Nc1ccc(Cl)c(F)c1)c1ccccc1O ZINC000037069985 172931474 /nfs/dbraw/zinc/93/14/74/172931474.db2.gz QPSGMVXNIDUSFI-CQSZACIVSA-N 0 0 279.742 4.748 10 10 CJCERN C[C@H](Nc1cccc(Cl)c1)c1ccc(N(C)C)cc1 ZINC000037202449 173025896 /nfs/dbraw/zinc/02/58/96/173025896.db2.gz GNSVSOOKVICULT-LBPRGKRZSA-N 0 0 274.795 4.579 10 10 CJCERN C[C@@H](Nc1cccc(Cl)c1)c1ccc(N(C)C)cc1 ZINC000037202450 173026280 /nfs/dbraw/zinc/02/62/80/173026280.db2.gz GNSVSOOKVICULT-GFCCVEGCSA-N 0 0 274.795 4.579 10 10 CJCERN CCc1cccc(C)c1NCc1cc(Cl)ccc1O ZINC000037763731 173690526 /nfs/dbraw/zinc/69/05/26/173690526.db2.gz TWKPPUNCZRZCAZ-UHFFFAOYSA-N 0 0 275.779 4.529 10 10 CJCERN Nc1ccc(OCc2sc3ccccc3c2Cl)cc1 ZINC000038055564 174067109 /nfs/dbraw/zinc/06/71/09/174067109.db2.gz ZAISFBVUCMFNNG-UHFFFAOYSA-N 0 0 289.787 4.716 10 10 CJCERN Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1 ZINC000038922533 174159297 /nfs/dbraw/zinc/15/92/97/174159297.db2.gz AKWVJIZRAWAXOU-UHFFFAOYSA-N 0 0 287.668 4.733 10 10 CJCERN COC1=CC(=NNc2ccccc2)C(=O)c2ccccc21 ZINC000039173329 174165145 /nfs/dbraw/zinc/16/51/45/174165145.db2.gz BXLAAHNBFBOJPG-HNENSFHCSA-N 0 0 278.311 4.969 10 10 CJCERN c1cc(N2CCCC2)ccc1OC12CC3CC(CC(C3)C1)C2 ZINC000039239933 174166700 /nfs/dbraw/zinc/16/67/00/174166700.db2.gz ULVWUMRSSJVKMM-UHFFFAOYSA-N 0 0 297.442 4.634 10 10 CJCERN Cc1ccc(C2=C/C(=C\c3cccc(Cl)c3)C(=O)O2)cc1 ZINC000040865938 174426412 /nfs/dbraw/zinc/42/64/12/174426412.db2.gz LQDPZVUMPVDKTF-OQLLNIDSSA-N 0 0 296.753 4.630 10 10 CJCERN CC(C)CCC[C@H](C)Nc1c(N)cccc1Cl ZINC000042587437 174809451 /nfs/dbraw/zinc/80/94/51/174809451.db2.gz QOFUJYLBPXYRDC-NSHDSACASA-N 0 0 254.805 4.549 10 10 CJCERN CC[C@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049529290 522762586 /nfs/dbraw/zinc/76/25/86/522762586.db2.gz GVGHMWOFTMUZSL-NSHDSACASA-N 0 0 266.797 4.547 10 10 CJCERN CC[C@@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049529291 522953503 /nfs/dbraw/zinc/95/35/03/522953503.db2.gz GVGHMWOFTMUZSL-LLVKDONJSA-N 0 0 266.797 4.547 10 10 CJCERN CCC[C@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049542452 521179954 /nfs/dbraw/zinc/17/99/54/521179954.db2.gz VRVMDKJYVUEXRN-LBPRGKRZSA-N 0 0 280.824 4.937 10 10 CJCERN CCC[C@@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049542455 520795657 /nfs/dbraw/zinc/79/56/57/520795657.db2.gz VRVMDKJYVUEXRN-GFCCVEGCSA-N 0 0 280.824 4.937 10 10 CJCERN CC(C)[C@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049555163 519821781 /nfs/dbraw/zinc/82/17/81/519821781.db2.gz ZQNDCFNXOUBIGP-ZDUSSCGKSA-N 0 0 280.824 4.793 10 10 CJCERN CC(C)[C@@H](Nc1c(N)cccc1Cl)c1cccs1 ZINC000049555164 519799842 /nfs/dbraw/zinc/79/98/42/519799842.db2.gz ZQNDCFNXOUBIGP-CYBMUJFWSA-N 0 0 280.824 4.793 10 10 CJCERN Cc1cc(Cl)ccc1N[C@@H](C)c1ccc(F)cc1O ZINC000062744964 524900195 /nfs/dbraw/zinc/90/01/95/524900195.db2.gz TZYLSPKVYVBLPA-JTQLQIEISA-N 0 0 279.742 4.666 10 10 CJCERN Cc1cc(Cl)ccc1N[C@H](C)c1ccc(F)cc1O ZINC000062744965 524899697 /nfs/dbraw/zinc/89/96/97/524899697.db2.gz TZYLSPKVYVBLPA-SNVBAGLBSA-N 0 0 279.742 4.666 10 10 CJCERN Cc1cc2c(n1-c1cc(Cl)cc(Cl)c1)CCCC2=O ZINC000070140050 525621846 /nfs/dbraw/zinc/62/18/46/525621846.db2.gz BHTHOJJFNVQMAA-UHFFFAOYSA-N 0 0 294.181 4.612 10 10 CJCERN CCOC(=O)Nc1ccc(C)cc1N=Nc1ccccc1 ZINC000070461092 175942936 /nfs/dbraw/zinc/94/29/36/175942936.db2.gz QQTZFHXGYKIUQH-VHEBQXMUSA-N 0 0 283.331 4.979 10 10 CJCERN Cc1ccc(O)c(CNc2ccc(C(C)(C)C)cc2)c1 ZINC000071403754 176155118 /nfs/dbraw/zinc/15/51/18/176155118.db2.gz HYZNVRQKKCBZED-UHFFFAOYSA-N 0 0 269.388 4.610 10 10 CJCERN Cc1ccc(O)c(CNc2ccc(Cl)cc2Cl)c1 ZINC000071403756 176155079 /nfs/dbraw/zinc/15/50/79/176155079.db2.gz CPRXAUVPRIRBFL-UHFFFAOYSA-N 0 0 282.170 4.620 10 10 CJCERN Cc1ccc(O)c(CNc2cc(Cl)cc(Cl)c2)c1 ZINC000071403899 176155251 /nfs/dbraw/zinc/15/52/51/176155251.db2.gz SXFQJJPVTHWEAN-UHFFFAOYSA-N 0 0 282.170 4.620 10 10 CJCERN Cc1ccc(O)c(CNc2ccc(Cl)c(Cl)c2)c1 ZINC000071406026 176156007 /nfs/dbraw/zinc/15/60/07/176156007.db2.gz IBWMUKDYBYTBRQ-UHFFFAOYSA-N 0 0 282.170 4.620 10 10 CJCERN Cc1ccc(O)c(CNc2ccccc2C(C)(C)C)c1 ZINC000071407353 176156348 /nfs/dbraw/zinc/15/63/48/176156348.db2.gz QJSLHOFUXYWVDX-UHFFFAOYSA-N 0 0 269.388 4.610 10 10 CJCERN Cc1cc2c(cc1Cl)nccc2Oc1ccc(N)cc1 ZINC000072237442 176346258 /nfs/dbraw/zinc/34/62/58/176346258.db2.gz WVJVGLKKYPFPPI-UHFFFAOYSA-N 0 0 284.746 4.571 10 10 CJCERN Cc1cc2c(cc1Cl)nccc2Nc1ccc(N)cc1 ZINC000072237444 176346310 /nfs/dbraw/zinc/34/63/10/176346310.db2.gz PTEVGSISYCBZMW-UHFFFAOYSA-N 0 0 283.762 4.522 10 10 CJCERN CC(=O)C1=CSC(c2ccc(Cl)c(Cl)c2)C1=O ZINC000090759374 180037320 /nfs/dbraw/zinc/03/73/20/180037320.db2.gz RGQFAAYLXUBSJO-UHFFFAOYSA-N 0 0 287.167 4.630 10 10 CJCERN Fc1ccc(C(=S)c2ccc(C(F)(F)F)cc2)cc1 ZINC000095935610 185033319 /nfs/dbraw/zinc/03/33/19/185033319.db2.gz XKYJPOWJSATIEU-UHFFFAOYSA-N 0 0 284.277 4.611 10 10 CJCERN COc1ccc(Nc2ccc(/N=N/Cl)cc2)cc1 ZINC000100442147 256701718 /nfs/dbraw/zinc/70/17/18/256701718.db2.gz VJCFTFCUZZWXRI-WUKNDPDISA-N 0 0 261.712 4.676 10 10 CJCERN S=C(/N=N\c1ccccc1)/N=N\c1ccccc1 ZINC000100469613 566878597 /nfs/dbraw/zinc/87/85/97/566878597.db2.gz GWJXGGNBNZFXMM-RYOQUFEFSA-N 0 0 254.318 4.839 10 10 CJCERN S=C(/N=N/c1ccccc1)/N=N/c1ccccc1 ZINC000100469615 567913287 /nfs/dbraw/zinc/91/32/87/567913287.db2.gz GWJXGGNBNZFXMM-YXLFCKQPSA-N 0 0 254.318 4.839 10 10 CJCERN c1ccn(-c2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000226280902 567041164 /nfs/dbraw/zinc/04/11/64/567041164.db2.gz SNXNDUKGNYJDMO-UHFFFAOYSA-N 0 0 276.364 4.754 10 10 CJCERN CCc1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1 ZINC000226281079 567041147 /nfs/dbraw/zinc/04/11/47/567041147.db2.gz VDZTWBWZZOHHMY-UHFFFAOYSA-N 0 0 288.350 4.848 10 10 CJCERN Cc1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1 ZINC000226281089 567040331 /nfs/dbraw/zinc/04/03/31/567040331.db2.gz XTIKKWDYZHQIMT-UHFFFAOYSA-N 0 0 274.323 4.594 10 10 CJCERN Clc1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1 ZINC000226281171 567040638 /nfs/dbraw/zinc/04/06/38/567040638.db2.gz BVHUGDGTRVLZIF-UHFFFAOYSA-N 0 0 294.741 4.939 10 10 CJCERN S=C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000242495974 566968314 /nfs/dbraw/zinc/96/83/14/566968314.db2.gz GWJXGGNBNZFXMM-UHFFFAOYSA-N 0 0 254.318 4.839 10 10 CJCERN CN(C)c1ccc(N=Nc2cccc3cnccc32)cc1 ZINC000256000449 190000924 /nfs/dbraw/zinc/00/09/24/190000924.db2.gz RWZUPXHMZXBKQY-UHFFFAOYSA-N 0 0 276.343 4.716 10 10 CJCERN