smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(CC(C)C)=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000000724430 568467072 /nfs/dbraw/zinc/46/70/72/568467072.db2.gz RNQGULCZIHCLMY-AWEZNQCLSA-N 0 2 415.346 5.172 50 30 HKEALN CC(CC(C)C)=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000000724430 568467073 /nfs/dbraw/zinc/46/70/73/568467073.db2.gz RNQGULCZIHCLMY-AWEZNQCLSA-N 0 2 415.346 5.172 50 30 HKEALN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000000808985 568487459 /nfs/dbraw/zinc/48/74/59/568487459.db2.gz KOCKNURNEPJYQF-FOKLQQMPSA-N 0 2 407.813 5.821 50 30 HKEALN O=C(Oc1ccco1)c1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 ZINC000000973840 557128152 /nfs/dbraw/zinc/12/81/52/557128152.db2.gz ZEPXGVNMJCYSJW-CVKSISIWSA-N 0 2 424.412 5.763 50 30 HKEALN Cc1cc(C)cc(/N=C2\SC(CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)c1 ZINC000000996712 557137964 /nfs/dbraw/zinc/13/79/64/557137964.db2.gz IFBMDKLYOIQIOM-KHUIZHDGSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1cc(C)cc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)c1 ZINC000000996712 557137969 /nfs/dbraw/zinc/13/79/69/557137969.db2.gz IFBMDKLYOIQIOM-KHUIZHDGSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000001022700 557144133 /nfs/dbraw/zinc/14/41/33/557144133.db2.gz GHBVVHBMCXOHTL-VHAJSEAWSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000001022700 557144135 /nfs/dbraw/zinc/14/41/35/557144135.db2.gz GHBVVHBMCXOHTL-VHAJSEAWSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000001022702 557144146 /nfs/dbraw/zinc/14/41/46/557144146.db2.gz GHBVVHBMCXOHTL-AGHKFTSRSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000001022702 557144148 /nfs/dbraw/zinc/14/41/48/557144148.db2.gz GHBVVHBMCXOHTL-AGHKFTSRSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1cc(Br)c(O)c(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)c1 ZINC000001029763 557146579 /nfs/dbraw/zinc/14/65/79/557146579.db2.gz GYROWOOFRZIWQZ-FOKLQQMPSA-N 0 2 423.266 5.728 50 30 HKEALN O=C(CC1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1 ZINC000001031910 557147536 /nfs/dbraw/zinc/14/75/36/557147536.db2.gz LIRJJZOYAFEBNL-TYGLDRHGSA-N 0 2 421.566 5.227 50 30 HKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1 ZINC000001031910 557147541 /nfs/dbraw/zinc/14/75/41/557147541.db2.gz LIRJJZOYAFEBNL-TYGLDRHGSA-N 0 2 421.566 5.227 50 30 HKEALN O=C(CC1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1 ZINC000001031912 557147603 /nfs/dbraw/zinc/14/76/03/557147603.db2.gz LIRJJZOYAFEBNL-MONKAWABSA-N 0 2 421.566 5.227 50 30 HKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1 ZINC000001031912 557147607 /nfs/dbraw/zinc/14/76/07/557147607.db2.gz LIRJJZOYAFEBNL-MONKAWABSA-N 0 2 421.566 5.227 50 30 HKEALN O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)c1ccccc1O ZINC000001041860 557153708 /nfs/dbraw/zinc/15/37/08/557153708.db2.gz UCXZOSZVOVDYMR-FOKLQQMPSA-N 0 2 401.249 5.408 50 30 HKEALN Cc1sc(/N=C/c2cc(Br)cc(Br)c2O)c(C#N)c1C ZINC000001052226 526866641 /nfs/dbraw/zinc/86/66/41/526866641.db2.gz DYBZZECENNCFTJ-NGYBGAFCSA-N 0 2 414.122 5.218 50 30 HKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000001090972 568769323 /nfs/dbraw/zinc/76/93/23/568769323.db2.gz QAYXAVLZHBOIIR-AFUMVMLFSA-N 0 2 408.288 6.302 50 30 HKEALN Cc1cc2c(cc1C)N[C@H](c1cc([N+](=O)[O-])ccc1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000001312665 568913870 /nfs/dbraw/zinc/91/38/70/568913870.db2.gz BCIWCPWQIVCPJO-JOCHJYFZSA-N 0 2 407.470 5.139 50 30 HKEALN Cc1cc2c(cc1C)N[C@@H](c1cc([N+](=O)[O-])ccc1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000001312666 568913915 /nfs/dbraw/zinc/91/39/15/568913915.db2.gz BCIWCPWQIVCPJO-QFIPXVFZSA-N 0 2 407.470 5.139 50 30 HKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3O)nc21 ZINC000001435248 568951130 /nfs/dbraw/zinc/95/11/30/568951130.db2.gz QYCULNHTVHVLOA-FOKLQQMPSA-N 0 2 423.266 5.728 50 30 HKEALN CC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000001499396 569004575 /nfs/dbraw/zinc/00/45/75/569004575.db2.gz ORFWZXZYNCPOBG-ZMOGYAJESA-N 0 2 423.856 5.254 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1 ZINC000001878354 569056915 /nfs/dbraw/zinc/05/69/15/569056915.db2.gz UDBUBOWFKAAPJP-FSJBWODESA-N 0 2 407.813 5.436 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4cccc(Br)c4)ccc3O)nc2c1 ZINC000001884269 569056954 /nfs/dbraw/zinc/05/69/54/569056954.db2.gz RPEKIUVHDHAODA-FSJBWODESA-N 0 2 407.267 6.022 50 30 HKEALN Cc1cc2nc(-c3ccc(C)c(/N=C/c4cccc([N+](=O)[O-])c4O)c3)oc2c(C)c1 ZINC000001884445 569056945 /nfs/dbraw/zinc/05/69/45/569056945.db2.gz GSFZEDWCVUNQOY-WYMPLXKRSA-N 0 2 401.422 5.784 50 30 HKEALN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(Cl)cc(Br)c2O)c1 ZINC000001923996 569059621 /nfs/dbraw/zinc/05/96/21/569059621.db2.gz QZFIWUBICHWZBP-ODCIPOBUSA-N 0 2 417.130 6.215 50 30 HKEALN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(Br)cc(Cl)c2O)c1 ZINC000001923999 569059604 /nfs/dbraw/zinc/05/96/04/569059604.db2.gz VVOFNKQOIXMKEK-ODCIPOBUSA-N 0 2 417.130 6.215 50 30 HKEALN Cc1cc(C)c(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000001948637 569059942 /nfs/dbraw/zinc/05/99/42/569059942.db2.gz DLVZMNQSYKYEMX-WYMPLXKRSA-N 0 2 410.857 5.618 50 30 HKEALN CCc1ccc2oc(-c3cc(/N=C/c4c(O)ccc5ccccc54)ccc3O)nc2c1 ZINC000001955267 569059962 /nfs/dbraw/zinc/05/99/62/569059962.db2.gz JQQSXZLUYVFQDU-JFLMPSFJSA-N 0 2 408.457 6.372 50 30 HKEALN CCc1ccc2oc(-c3cc(/N=C/c4ccc(Br)cc4)ccc3O)nc2c1 ZINC000001955273 569059924 /nfs/dbraw/zinc/05/99/24/569059924.db2.gz ZGZFFWLLTUZCSQ-ZMOGYAJESA-N 0 2 421.294 6.276 50 30 HKEALN Oc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1-c1nc2ccccc2o1 ZINC000001955872 569059954 /nfs/dbraw/zinc/05/99/54/569059954.db2.gz FVVTVYZNUJBMIQ-OGLMXYFKSA-N 0 2 420.468 6.530 50 30 HKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cccc(NC(=O)c2ccccc2)c1 ZINC000001958439 569059937 /nfs/dbraw/zinc/05/99/37/569059937.db2.gz IDIAAJBXFSKIJT-WYMPLXKRSA-N 0 2 423.856 5.574 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCC)cc2)c1=O ZINC000002052813 557301590 /nfs/dbraw/zinc/30/15/90/557301590.db2.gz CFMAPSNWUVLVAJ-UHFFFAOYSA-N 0 2 422.525 5.329 50 30 HKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3c4c(cccc42)CC3)c1O ZINC000002062634 569073596 /nfs/dbraw/zinc/07/35/96/569073596.db2.gz UUWMEAOOTFJZRW-JVWAILMASA-N 0 2 408.457 5.894 50 30 HKEALN CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000002165908 557321296 /nfs/dbraw/zinc/32/12/96/557321296.db2.gz JSAAPKCVCYEOAQ-AFUMVMLFSA-N 0 2 415.449 6.157 50 30 HKEALN Oc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1-c1nc2ccccc2s1 ZINC000002186745 557324294 /nfs/dbraw/zinc/32/42/94/557324294.db2.gz IZPXZLMCZBJZAF-AUEPDCJTSA-N 0 2 415.301 6.432 50 30 HKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccccc3)nc2c1 ZINC000002186821 557324303 /nfs/dbraw/zinc/32/43/03/557324303.db2.gz SLFFLEGYPRJDJG-BHGWPJFGSA-N 0 2 421.840 6.129 50 30 HKEALN CC(=O)c1ccc(N=Cc2c(O)c(C(=O)Nc3ccccc3)cc3ccccc32)cc1 ZINC000002270624 569326553 /nfs/dbraw/zinc/32/65/53/569326553.db2.gz SUXRFOAQXDWBCE-JVWAILMASA-N 0 2 408.457 5.751 50 30 HKEALN O=C(NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 ZINC000002274922 569327708 /nfs/dbraw/zinc/32/77/08/569327708.db2.gz LKKWYPIDSJHQKQ-UHFFFAOYSA-N 0 2 414.708 5.142 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000002290255 557334619 /nfs/dbraw/zinc/33/46/19/557334619.db2.gz RRYLERJJCYODHU-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCCn1c(O)c(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 ZINC000002290609 569368984 /nfs/dbraw/zinc/36/89/84/569368984.db2.gz HLQGUMOPEMEEEX-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002290609 569368985 /nfs/dbraw/zinc/36/89/85/569368985.db2.gz HLQGUMOPEMEEEX-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccnc2)c1=O ZINC000002291035 557334947 /nfs/dbraw/zinc/33/49/47/557334947.db2.gz UALMZGQIRKQRDJ-UHFFFAOYSA-N 0 2 407.514 5.105 50 30 HKEALN CCCCCCCCn1c(O)c(C(=O)Nc2c(C)cccc2C)c(=O)c2ccccc21 ZINC000002291181 569369109 /nfs/dbraw/zinc/36/91/09/569369109.db2.gz QREJVLJZSWVSEJ-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000002291181 569369110 /nfs/dbraw/zinc/36/91/10/569369110.db2.gz QREJVLJZSWVSEJ-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccn2)c1=O ZINC000002291262 557334931 /nfs/dbraw/zinc/33/49/31/557334931.db2.gz NQFDBAXIFKEEIZ-UHFFFAOYSA-N 0 2 421.541 5.495 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002291264 557334907 /nfs/dbraw/zinc/33/49/07/557334907.db2.gz RZQSJTHUOZJLOI-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccnc2)c1=O ZINC000002291316 557334920 /nfs/dbraw/zinc/33/49/20/557334920.db2.gz BWRYXLQQCDDFIR-UHFFFAOYSA-N 0 2 421.541 5.495 50 30 HKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccn2)c1=O ZINC000002291393 557334934 /nfs/dbraw/zinc/33/49/34/557334934.db2.gz HQMZPOQCCSMLNL-UHFFFAOYSA-N 0 2 407.514 5.105 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002291540 557334915 /nfs/dbraw/zinc/33/49/15/557334915.db2.gz MVVLHQOPSALVNF-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002291793 557334899 /nfs/dbraw/zinc/33/48/99/557334899.db2.gz NUCNBTSCNNPOSP-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CC[C@@H](C)C(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000002345439 569379315 /nfs/dbraw/zinc/37/93/15/569379315.db2.gz LLQCGCIAGCJYGK-MRVPVSSYSA-N 0 2 410.280 5.101 50 30 HKEALN CC[C@H](C)C(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000002345441 569379321 /nfs/dbraw/zinc/37/93/21/569379321.db2.gz LLQCGCIAGCJYGK-QMMMGPOBSA-N 0 2 410.280 5.101 50 30 HKEALN CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000002381586 560186884 /nfs/dbraw/zinc/18/68/84/560186884.db2.gz CWFOCCVIPCEQCK-UHFFFAOYSA-N 0 2 407.617 5.455 50 30 in-vitro HKEALN N#C[C@H](C(=O)c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655612 568797675 /nfs/dbraw/zinc/79/76/75/568797675.db2.gz ORCNEILTIPIYIR-GFCCVEGCSA-N 0 2 417.540 6.125 50 30 HKEALN N#CC(C(=O)c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655612 568797678 /nfs/dbraw/zinc/79/76/78/568797678.db2.gz ORCNEILTIPIYIR-GFCCVEGCSA-N 0 2 417.540 6.125 50 30 HKEALN N#C[C@@H](C(=O)c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655613 568797750 /nfs/dbraw/zinc/79/77/50/568797750.db2.gz ORCNEILTIPIYIR-LBPRGKRZSA-N 0 2 417.540 6.125 50 30 HKEALN N#CC(C(=O)c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655613 568797752 /nfs/dbraw/zinc/79/77/52/568797752.db2.gz ORCNEILTIPIYIR-LBPRGKRZSA-N 0 2 417.540 6.125 50 30 HKEALN CCCCC(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000003029169 560886315 /nfs/dbraw/zinc/88/63/15/560886315.db2.gz UWXVLWGWMJISCQ-UHFFFAOYSA-N 0 2 410.280 5.245 50 30 HKEALN Oc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1-c1nc2ccccc2s1 ZINC000003032478 569322868 /nfs/dbraw/zinc/32/28/68/569322868.db2.gz PTQNBSCDHJKOIK-AUEPDCJTSA-N 0 2 415.301 6.432 50 30 HKEALN Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3O)oc2c1 ZINC000003050676 557443253 /nfs/dbraw/zinc/44/32/53/557443253.db2.gz UOKHOQIQEUQVQP-FOKLQQMPSA-N 0 2 423.266 5.728 50 30 HKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1O ZINC000003082905 569322888 /nfs/dbraw/zinc/32/28/88/569322888.db2.gz MEVAUSCTPJDTJQ-AFUMVMLFSA-N 0 2 409.401 6.012 50 30 HKEALN CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3o2)cc1 ZINC000003082907 557445293 /nfs/dbraw/zinc/44/52/93/557445293.db2.gz PQAVCNJMJBHJDR-AFUMVMLFSA-N 0 2 415.449 6.157 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4c(O)cc(C)c(Cl)c4C)ccc3O)nc2c1 ZINC000003082939 569322900 /nfs/dbraw/zinc/32/29/00/569322900.db2.gz FHQXONZPNKXKNO-OPEKNORGSA-N 0 2 406.869 6.235 50 30 HKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000003083480 558747678 /nfs/dbraw/zinc/74/76/78/558747678.db2.gz PGWXGJLWBYRKIU-YSURURNPSA-N 0 2 422.828 5.524 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(Br)cc4)ccc3O)nc2c1 ZINC000003084370 557445320 /nfs/dbraw/zinc/44/53/20/557445320.db2.gz RYAIBJVNQUAOQU-FSJBWODESA-N 0 2 407.267 6.022 50 30 HKEALN Cc1ccc2nc(-c3cc(/N=C/c4c(O)cc(C)c(Cl)c4C)ccc3O)oc2c1 ZINC000003084983 569322903 /nfs/dbraw/zinc/32/29/03/569322903.db2.gz ZRYSOMQPBWQGCE-OPEKNORGSA-N 0 2 406.869 6.235 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000003085023 558747706 /nfs/dbraw/zinc/74/77/06/558747706.db2.gz PNHDGBUVOQKAMO-FOKLQQMPSA-N 0 2 407.813 5.821 50 30 HKEALN Cc1ccc2nc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3O)oc2c1 ZINC000003085057 569322853 /nfs/dbraw/zinc/32/28/53/569322853.db2.gz GPKYMLGQFGHZTC-FOKLQQMPSA-N 0 2 407.813 5.821 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1 ZINC000003090264 558748039 /nfs/dbraw/zinc/74/80/39/558748039.db2.gz IGVJKIGDCBTNFL-AFUMVMLFSA-N 0 2 409.401 6.012 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 ZINC000003095298 558748189 /nfs/dbraw/zinc/74/81/89/558748189.db2.gz SGSKNKVWRVCWKJ-WYMPLXKRSA-N 0 2 402.328 5.862 50 30 HKEALN O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1O ZINC000003095308 568854917 /nfs/dbraw/zinc/85/49/17/568854917.db2.gz DDYSRGCWBQPLAX-WYMPLXKRSA-N 0 2 402.328 5.862 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1 ZINC000003102919 558749812 /nfs/dbraw/zinc/74/98/12/558749812.db2.gz XXLDNPXURAILFF-AFUMVMLFSA-N 0 2 409.401 6.012 50 30 HKEALN CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3o2)cc1 ZINC000003102920 558749760 /nfs/dbraw/zinc/74/97/60/558749760.db2.gz ZEHMBQWXLBJFMM-AFUMVMLFSA-N 0 2 415.449 6.157 50 30 HKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1O ZINC000003102981 558749788 /nfs/dbraw/zinc/74/97/88/558749788.db2.gz MUIUCZIUOCDKEU-AFUMVMLFSA-N 0 2 409.401 6.012 50 30 HKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1O ZINC000003113905 569323002 /nfs/dbraw/zinc/32/30/02/569323002.db2.gz YSKTXYUKKSGKQJ-AUEPDCJTSA-N 0 2 411.776 5.652 50 30 HKEALN Cc1cccc2oc(-c3cc(/N=C/c4c(O)cc(C)c(Cl)c4C)ccc3O)nc21 ZINC000003114195 568856421 /nfs/dbraw/zinc/85/64/21/568856421.db2.gz LDPGDELBSJOTSD-OPEKNORGSA-N 0 2 406.869 6.235 50 30 HKEALN CCCCOC(=O)c1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)cc1 ZINC000003114267 559274314 /nfs/dbraw/zinc/27/43/14/559274314.db2.gz NDJYGBLPWSVHLW-SSDVNMTOSA-N 0 2 404.850 5.278 50 30 HKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3O)nc21 ZINC000003114305 559274495 /nfs/dbraw/zinc/27/44/95/559274495.db2.gz XJANARCTSDPDNZ-YSURURNPSA-N 0 2 413.260 6.272 50 30 HKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cccc(-c2nc3ccccc3o2)c1 ZINC000003115506 559289027 /nfs/dbraw/zinc/28/90/27/559289027.db2.gz FETXITVYELCJJX-BHGWPJFGSA-N 0 2 421.840 6.129 50 30 HKEALN Cc1cc2nc(-c3cc(/N=C/c4c(O)ccc5ccccc54)ccc3O)oc2cc1C ZINC000003144695 557451147 /nfs/dbraw/zinc/45/11/47/557451147.db2.gz YZPFEESCNAGBLQ-MZJWZYIUSA-N 0 2 408.457 6.427 50 30 HKEALN CCCCCCCCCCSc1nn2c(nc(C)c(Br)c2=O)[nH]1 ZINC000003148255 557451533 /nfs/dbraw/zinc/45/15/33/557451533.db2.gz KQIGTSBOODQWEE-UHFFFAOYSA-N 0 2 401.374 5.134 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3Cl)nc2c1 ZINC000003162592 557451976 /nfs/dbraw/zinc/45/19/76/557451976.db2.gz HDFLXXADFQSYSN-FOKLQQMPSA-N 0 2 407.813 5.821 50 30 HKEALN Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3ccc4ccccc4n3)cc12 ZINC000003212819 568862169 /nfs/dbraw/zinc/86/21/69/568862169.db2.gz GWBWSTGMVRFJJA-IBGZPJMESA-N 0 2 408.486 5.434 50 30 HKEALN Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3ccc4ccccc4n3)cc12 ZINC000003212824 568862170 /nfs/dbraw/zinc/86/21/70/568862170.db2.gz GWBWSTGMVRFJJA-LJQANCHMSA-N 0 2 408.486 5.434 50 30 HKEALN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000004083698 568939581 /nfs/dbraw/zinc/93/95/81/568939581.db2.gz JCAPIYBZNRMVCD-SJVRZBHCSA-N 0 2 424.585 6.521 50 30 biogenic HKEALN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000004083700 568939551 /nfs/dbraw/zinc/93/95/51/568939551.db2.gz JCAPIYBZNRMVCD-KOSPAXBRSA-N 0 2 424.585 6.521 50 30 biogenic HKEALN CCOc1cccc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000004150562 568946994 /nfs/dbraw/zinc/94/69/94/568946994.db2.gz NDTXFXAPAUTTEF-DHRITJCHSA-N 0 2 402.450 5.672 50 30 HKEALN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(F)cc2)c1 ZINC000004171250 568921450 /nfs/dbraw/zinc/92/14/50/568921450.db2.gz IRDAAVWOMDEZOV-JOCHJYFZSA-N 0 2 411.473 5.274 50 30 HKEALN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)c1 ZINC000004171251 568921471 /nfs/dbraw/zinc/92/14/71/568921471.db2.gz IRDAAVWOMDEZOV-QFIPXVFZSA-N 0 2 411.473 5.274 50 30 HKEALN Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)o1 ZINC000004280950 557535668 /nfs/dbraw/zinc/53/56/68/557535668.db2.gz SJGSJJXVGKDRLW-AFUMVMLFSA-N 0 2 416.433 6.034 50 30 HKEALN CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004322930 557541068 /nfs/dbraw/zinc/54/10/68/557541068.db2.gz QDNVISPPELMUHY-QPSGOUHRSA-N 0 2 408.163 5.096 50 30 HKEALN O=C(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)c1ccc2c(c1)CCC2 ZINC000004344522 557544565 /nfs/dbraw/zinc/54/45/65/557544565.db2.gz JQKRCJUCKRJTCC-LGJNPRDNSA-N 0 2 410.300 6.169 50 30 HKEALN Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=N/O)cc1 ZINC000004380982 557549219 /nfs/dbraw/zinc/54/92/19/557549219.db2.gz BKRSKBCOLMSQMH-SOYKGTTHSA-N 0 2 413.473 5.258 50 30 HKEALN Cc1ccc(NC(=O)CC2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1C ZINC000004576663 557569468 /nfs/dbraw/zinc/56/94/68/557569468.db2.gz KETIDCSLGGCMIB-UPMNJHNBSA-N 0 2 412.559 5.182 50 30 HKEALN Cc1ccc(NC(=O)C[C@H]2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1C ZINC000004576663 557569472 /nfs/dbraw/zinc/56/94/72/557569472.db2.gz KETIDCSLGGCMIB-UPMNJHNBSA-N 0 2 412.559 5.182 50 30 HKEALN Cc1ccc(NC(=O)CC2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1C ZINC000004576665 557569462 /nfs/dbraw/zinc/56/94/62/557569462.db2.gz KETIDCSLGGCMIB-WLXKGNRNSA-N 0 2 412.559 5.182 50 30 HKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1C ZINC000004576665 557569465 /nfs/dbraw/zinc/56/94/65/557569465.db2.gz KETIDCSLGGCMIB-WLXKGNRNSA-N 0 2 412.559 5.182 50 30 HKEALN Cc1cc(C)cc(/N=C2\SC(CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)c1 ZINC000004576699 557569442 /nfs/dbraw/zinc/56/94/42/557569442.db2.gz IFBMDKLYOIQIOM-ZPKJPUMHSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)c1 ZINC000004576699 557569447 /nfs/dbraw/zinc/56/94/47/557569447.db2.gz IFBMDKLYOIQIOM-ZPKJPUMHSA-N 0 2 409.555 5.017 50 30 HKEALN CCCC/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000004577268 557569605 /nfs/dbraw/zinc/56/96/05/557569605.db2.gz RCHHJONTUZZRMS-ZABCRHKISA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000004577268 557569607 /nfs/dbraw/zinc/56/96/07/557569607.db2.gz RCHHJONTUZZRMS-ZABCRHKISA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000004577270 557569633 /nfs/dbraw/zinc/56/96/33/557569633.db2.gz RCHHJONTUZZRMS-VLZBMTSBSA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000004577270 557569634 /nfs/dbraw/zinc/56/96/34/557569634.db2.gz RCHHJONTUZZRMS-VLZBMTSBSA-N 0 2 403.592 5.039 50 30 HKEALN Oc1c(Cl)cc(Cl)c2ccc(NN=Cc3cccc(C(F)(F)F)c3)nc12 ZINC000004588060 558786938 /nfs/dbraw/zinc/78/69/38/558786938.db2.gz LVLYHXBCTZQNEF-LIMNOBDPSA-N 0 2 400.187 5.712 50 30 HKEALN Oc1c(Cl)cc(Cl)c2ccc(N=NCc3cccc(C(F)(F)F)c3)nc12 ZINC000004588060 558786941 /nfs/dbraw/zinc/78/69/41/558786941.db2.gz LVLYHXBCTZQNEF-LIMNOBDPSA-N 0 2 400.187 5.712 50 30 HKEALN Cc1cc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3O)oc2cc1C ZINC000004614994 558858878 /nfs/dbraw/zinc/85/88/78/558858878.db2.gz MGKUBZWBSPLYHC-FOKLQQMPSA-N 0 2 403.394 5.182 50 30 HKEALN C=CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004618300 568963993 /nfs/dbraw/zinc/96/39/93/568963993.db2.gz IAQIVVPFLCPNEP-UHFFFAOYSA-N 0 2 421.588 5.189 50 30 HKEALN Cc1cc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)oc2c(C)c1 ZINC000004737546 559041255 /nfs/dbraw/zinc/04/12/55/559041255.db2.gz YFVJAFMEWOTHSX-WYMPLXKRSA-N 0 2 401.422 5.784 50 30 HKEALN COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000004737606 559041235 /nfs/dbraw/zinc/04/12/35/559041235.db2.gz NHGUBRZXKXUBTJ-FSJBWODESA-N 0 2 403.394 5.176 50 30 HKEALN CCOc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000004737607 559041238 /nfs/dbraw/zinc/04/12/38/559041238.db2.gz DJXXNAZZDLWNRD-YDZHTSKRSA-N 0 2 403.394 5.258 50 30 HKEALN Cc1cc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3O)oc2c(C)c1 ZINC000004737633 559041271 /nfs/dbraw/zinc/04/12/71/559041271.db2.gz SSONJBSDQXZOPD-FOKLQQMPSA-N 0 2 403.394 5.182 50 30 HKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1O ZINC000004738131 559041416 /nfs/dbraw/zinc/04/14/16/559041416.db2.gz IYOODKIFCHUGAA-FSJBWODESA-N 0 2 407.813 5.436 50 30 HKEALN O=C(Nc1cccc2ccccc21)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000004738193 559038285 /nfs/dbraw/zinc/03/82/85/559038285.db2.gz BBKRCSFULIFWAF-MFKUBSTISA-N 0 2 411.417 5.457 50 30 HKEALN CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3O)nc2c1 ZINC000004756414 559051539 /nfs/dbraw/zinc/05/15/39/559051539.db2.gz QQFBTAMKYUVDKQ-FSJBWODESA-N 0 2 403.394 5.127 50 30 HKEALN Cc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1 ZINC000004826218 557603481 /nfs/dbraw/zinc/60/34/81/557603481.db2.gz MZVURJYIULMAFP-RWEWTDSWSA-N 0 2 414.534 5.266 50 30 HKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1 ZINC000004980160 557620030 /nfs/dbraw/zinc/62/00/30/557620030.db2.gz HRIRRDHFDLEFOH-WTJYETQFSA-N 0 2 418.950 5.219 50 30 HKEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1 ZINC000004980160 557620033 /nfs/dbraw/zinc/62/00/33/557620033.db2.gz HRIRRDHFDLEFOH-WTJYETQFSA-N 0 2 418.950 5.219 50 30 HKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1 ZINC000004980161 557620046 /nfs/dbraw/zinc/62/00/46/557620046.db2.gz HRIRRDHFDLEFOH-DTVDJLOLSA-N 0 2 418.950 5.219 50 30 HKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1 ZINC000004980161 557620050 /nfs/dbraw/zinc/62/00/50/557620050.db2.gz HRIRRDHFDLEFOH-DTVDJLOLSA-N 0 2 418.950 5.219 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C ZINC000005101672 557635704 /nfs/dbraw/zinc/63/57/04/557635704.db2.gz SJUJDDOYEDWORB-AMLNBPPMSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C ZINC000005101672 557635711 /nfs/dbraw/zinc/63/57/11/557635711.db2.gz SJUJDDOYEDWORB-AMLNBPPMSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C ZINC000005101674 557635799 /nfs/dbraw/zinc/63/57/99/557635799.db2.gz SJUJDDOYEDWORB-JZKLSJHFSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C ZINC000005101674 557635800 /nfs/dbraw/zinc/63/58/00/557635800.db2.gz SJUJDDOYEDWORB-JZKLSJHFSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C ZINC000005102254 557635941 /nfs/dbraw/zinc/63/59/41/557635941.db2.gz HHFVEFXRNNMXJB-IKDHMPEHSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C ZINC000005102254 557635944 /nfs/dbraw/zinc/63/59/44/557635944.db2.gz HHFVEFXRNNMXJB-IKDHMPEHSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C ZINC000005102256 557635920 /nfs/dbraw/zinc/63/59/20/557635920.db2.gz HHFVEFXRNNMXJB-IAAMAZNWSA-N 0 2 415.346 5.172 50 30 HKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C ZINC000005102256 557635922 /nfs/dbraw/zinc/63/59/22/557635922.db2.gz HHFVEFXRNNMXJB-IAAMAZNWSA-N 0 2 415.346 5.172 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000005125982 559248270 /nfs/dbraw/zinc/24/82/70/559248270.db2.gz JPOLKQCWAATQLF-DJKHGBOQSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000005125983 559248245 /nfs/dbraw/zinc/24/82/45/559248245.db2.gz JPOLKQCWAATQLF-XYSUMVETSA-N 0 2 413.448 5.317 50 30 HKEALN CCOc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 ZINC000005173324 559287971 /nfs/dbraw/zinc/28/79/71/559287971.db2.gz YPIDYMZAWCOIIQ-ZVHZXABRSA-N 0 2 410.857 5.694 50 30 HKEALN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2cccc3ccccc32)c1O ZINC000005173329 559287968 /nfs/dbraw/zinc/28/79/68/559287968.db2.gz ABCMNGYYQNRMDI-CVKSISIWSA-N 0 2 416.864 6.448 50 30 HKEALN Cc1cc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1C ZINC000005173343 559287892 /nfs/dbraw/zinc/28/78/92/559287892.db2.gz FSAJSTTUJTYLAZ-WYMPLXKRSA-N 0 2 410.857 5.618 50 30 HKEALN C=CCOc1c(Cl)cc(C[C@@H]2C(=O)N(c3ccc(CC)cc3)N=C2C)cc1OC ZINC000005198839 559292322 /nfs/dbraw/zinc/29/23/22/559292322.db2.gz HGJFCOZROPSTLC-IBGZPJMESA-N 0 2 412.917 5.057 50 30 HKEALN Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3O)nc2c1 ZINC000005418058 557652534 /nfs/dbraw/zinc/65/25/34/557652534.db2.gz LBEAELUFJVSNDE-YSURURNPSA-N 0 2 413.260 6.272 50 30 HKEALN Cc1cc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)oc2cc1C ZINC000005541732 560607324 /nfs/dbraw/zinc/60/73/24/560607324.db2.gz SYJQMDFRFMFLEG-FOKLQQMPSA-N 0 2 403.394 5.182 50 30 HKEALN Cc1n[nH]c(C)c1Sc1ccccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000005611727 560630361 /nfs/dbraw/zinc/63/03/61/560630361.db2.gz JOKSKKBDMGSPCO-YDZHTSKRSA-N 0 2 403.511 5.128 50 30 HKEALN N#Cc1c(CSC(=O)c2ccccc2)nc(-c2ccccc2)cc1-c1ccccc1 ZINC000005672811 560772060 /nfs/dbraw/zinc/77/20/60/560772060.db2.gz WIBBAUYDLUJROQ-UHFFFAOYSA-N 0 2 406.510 6.361 50 30 HKEALN Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1NC(=O)c1cc2ccccc2o1 ZINC000005960456 557682812 /nfs/dbraw/zinc/68/28/12/557682812.db2.gz CZOBYTBWMMMSOT-ZMOGYAJESA-N 0 2 415.405 5.358 50 30 HKEALN Cc1ccccc1[C@@H]1c2c([n-]n(-c3ccccc3)c2=O)[NH+]=C2c3ccccc3C(=O)C21 ZINC000006208375 569033056 /nfs/dbraw/zinc/03/30/56/569033056.db2.gz LQSVGOYDEPKHBQ-FQEVSTJZSA-N 0 2 405.457 5.051 50 30 HKEALN Cc1ccccc1[C@H]1c2c([n-]n(-c3ccccc3)c2=O)[NH+]=C2c3ccccc3C(=O)C21 ZINC000006208380 569033075 /nfs/dbraw/zinc/03/30/75/569033075.db2.gz LQSVGOYDEPKHBQ-HXUWFJFHSA-N 0 2 405.457 5.051 50 30 HKEALN CCCCc1c(O)c(C#N)c(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)c1=O ZINC000006398039 569046433 /nfs/dbraw/zinc/04/64/33/569046433.db2.gz UDFYQRZEEANNFM-UHFFFAOYSA-N 0 2 413.304 5.731 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)C1CCCCC1 ZINC000006682044 557715070 /nfs/dbraw/zinc/71/50/70/557715070.db2.gz HVINIJGMBDVVFH-PLVXZXGYSA-N 0 2 406.939 5.053 50 30 HKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)C1CCCCC1 ZINC000006682044 557715072 /nfs/dbraw/zinc/71/50/72/557715072.db2.gz HVINIJGMBDVVFH-PLVXZXGYSA-N 0 2 406.939 5.053 50 30 HKEALN Cc1ccc(COc2ccc(C=C3CCCC(C(=O)C(F)(F)F)C3=O)cc2)cc1 ZINC000006694322 569091361 /nfs/dbraw/zinc/09/13/61/569091361.db2.gz WLJQWXPMQFWFEP-PVTBXJRFSA-N 0 2 402.412 6.085 50 30 HKEALN CC(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000006784535 569120939 /nfs/dbraw/zinc/12/09/39/569120939.db2.gz VCRXTNINWQSGNW-UHFFFAOYSA-N 0 2 400.525 5.309 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000006813150 569136710 /nfs/dbraw/zinc/13/67/10/569136710.db2.gz VKCACPDTHBCPBG-MDOTZGTBSA-N 0 2 413.448 5.317 50 30 HKEALN CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000007078596 557734752 /nfs/dbraw/zinc/73/47/52/557734752.db2.gz BYHJTFLBXHTBJF-FYHAJLKWSA-N 0 2 404.466 5.861 50 30 HKEALN CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000007078601 557734744 /nfs/dbraw/zinc/73/47/44/557734744.db2.gz BYHJTFLBXHTBJF-JZCUADNKSA-N 0 2 404.466 5.861 50 30 HKEALN COc1cc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)ccc1OCC#N ZINC000007586902 560635693 /nfs/dbraw/zinc/63/56/93/560635693.db2.gz SJLUFEVAGCYADQ-DUXPYHPUSA-N 0 2 401.249 5.329 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)S1)C1CCCCC1 ZINC000008385882 557785097 /nfs/dbraw/zinc/78/50/97/557785097.db2.gz ROQKCMZTVHXMTC-PZLKWIMZSA-N 0 2 424.929 5.192 50 30 HKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1)C1CCCCC1 ZINC000008385882 557785100 /nfs/dbraw/zinc/78/51/00/557785100.db2.gz ROQKCMZTVHXMTC-PZLKWIMZSA-N 0 2 424.929 5.192 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)S1)C1CCCCC1 ZINC000008385884 557785140 /nfs/dbraw/zinc/78/51/40/557785140.db2.gz ROQKCMZTVHXMTC-JKHIYUEESA-N 0 2 424.929 5.192 50 30 HKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1)C1CCCCC1 ZINC000008385884 557785144 /nfs/dbraw/zinc/78/51/44/557785144.db2.gz ROQKCMZTVHXMTC-JKHIYUEESA-N 0 2 424.929 5.192 50 30 HKEALN CCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000008397423 557786048 /nfs/dbraw/zinc/78/60/48/557786048.db2.gz PFFGGLBXIIDOSB-XTCLZLMSSA-N 0 2 418.622 7.981 50 30 HKEALN CCCCCCCCCCCCCCCCCC/[NH+]=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000008397423 557786051 /nfs/dbraw/zinc/78/60/51/557786051.db2.gz PFFGGLBXIIDOSB-XTCLZLMSSA-N 0 2 418.622 7.981 50 30 HKEALN CCCCCCCCCCCCCCCCCC/[NH+]=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000008397429 557786013 /nfs/dbraw/zinc/78/60/13/557786013.db2.gz WUSXLUVIUIVRJX-XTCLZLMSSA-N 0 2 418.622 7.981 50 30 HKEALN O=C(C(=NNc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1)c1ccccc1 ZINC000008398474 557786366 /nfs/dbraw/zinc/78/63/66/557786366.db2.gz BGMIXOMWOGWEKN-UHFFFAOYSA-N 0 2 420.468 6.013 50 30 HKEALN Oc1c2ccccc2sc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000008399851 557786539 /nfs/dbraw/zinc/78/65/39/557786539.db2.gz VEUIHZHKOASJKP-WGOQTCKBSA-N 0 2 422.513 6.177 50 30 HKEALN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008452234 519976868 /nfs/dbraw/zinc/97/68/68/519976868.db2.gz GTJOFEOXIDDTAL-UHFFFAOYSA-N 0 2 409.577 5.023 50 30 HKEALN C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O ZINC000008629791 557797569 /nfs/dbraw/zinc/79/75/69/557797569.db2.gz AOFVAJLQPOUSIG-LIMNOBDPSA-N 0 2 422.259 5.428 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 ZINC000008826550 571122256 /nfs/dbraw/zinc/12/22/56/571122256.db2.gz PVYAPOKPHFXQTB-AUEPDCJTSA-N 0 2 411.776 5.652 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009135532 571229833 /nfs/dbraw/zinc/22/98/33/571229833.db2.gz LGGLBJQXWAPTNH-LEZKGFNYSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009135533 571229856 /nfs/dbraw/zinc/22/98/56/571229856.db2.gz LGGLBJQXWAPTNH-RVQCLCKVSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000009174850 571234319 /nfs/dbraw/zinc/23/43/19/571234319.db2.gz CWXAJJDYCARQKU-BFEXVFPXSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000009174865 571234279 /nfs/dbraw/zinc/23/42/79/571234279.db2.gz CWXAJJDYCARQKU-XKVZMTQCSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000009234205 571239969 /nfs/dbraw/zinc/23/99/69/571239969.db2.gz VKCACPDTHBCPBG-OPAHAADXSA-N 0 2 413.448 5.317 50 30 HKEALN O=C1c2ccccc2S/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000009234427 557831269 /nfs/dbraw/zinc/83/12/69/557831269.db2.gz WPZUSUPVESNIOU-QPEQYQDCSA-N 0 2 412.102 5.247 50 30 HKEALN Cc1csc(C(C#N)C(=O)CSc2ncnc3sc(-c4ccccc4)cc32)n1 ZINC000009949874 571291323 /nfs/dbraw/zinc/29/13/23/571291323.db2.gz OHTUNDFOAOGOBS-HNNXBMFYSA-N 0 2 422.560 5.092 50 30 HKEALN Cc1csc([C@@H](C#N)C(=O)CSc2ncnc3sc(-c4ccccc4)cc32)n1 ZINC000009949874 571291324 /nfs/dbraw/zinc/29/13/24/571291324.db2.gz OHTUNDFOAOGOBS-HNNXBMFYSA-N 0 2 422.560 5.092 50 30 HKEALN Cc1csc(C(C#N)C(=O)CSc2ncnc3sc(-c4ccccc4)cc32)n1 ZINC000009949879 571291380 /nfs/dbraw/zinc/29/13/80/571291380.db2.gz OHTUNDFOAOGOBS-OAHLLOKOSA-N 0 2 422.560 5.092 50 30 HKEALN Cc1csc([C@H](C#N)C(=O)CSc2ncnc3sc(-c4ccccc4)cc32)n1 ZINC000009949879 571291381 /nfs/dbraw/zinc/29/13/81/571291381.db2.gz OHTUNDFOAOGOBS-OAHLLOKOSA-N 0 2 422.560 5.092 50 30 HKEALN CCCc1cc2c3c(c(=O)oc2c(C(=O)/C=C/c2ccc(OC)cc2)c1O)CCCC3 ZINC000011866521 559264236 /nfs/dbraw/zinc/26/42/36/559264236.db2.gz XTPSSCCUJOLMAM-SDNWHVSQSA-N 0 2 418.489 5.235 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cccc([N+](=O)[O-])c1O ZINC000012384449 558393967 /nfs/dbraw/zinc/39/39/67/558393967.db2.gz SPRQDKSRBFLJJE-QHCPKHFHSA-N 0 2 414.461 5.763 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cccc([N+](=O)[O-])c1O ZINC000012384450 558393945 /nfs/dbraw/zinc/39/39/45/558393945.db2.gz SPRQDKSRBFLJJE-HSZRJFAPSA-N 0 2 414.461 5.763 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cccc(F)c2)c1 ZINC000012428790 558403978 /nfs/dbraw/zinc/40/39/78/558403978.db2.gz CXTXRBVRKRDMMY-OPEKNORGSA-N 0 2 420.318 6.001 50 30 HKEALN Cc1ccc(COc2ccc(C=C3CCCC(C(=O)C(F)(F)F)C3=O)cc2)cc1 ZINC000012469961 568838343 /nfs/dbraw/zinc/83/83/43/568838343.db2.gz WLJQWXPMQFWFEP-GTFONSFASA-N 0 2 402.412 6.085 50 30 HKEALN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000012470003 568838220 /nfs/dbraw/zinc/83/82/20/568838220.db2.gz SLHSJUHMPDOIEN-JHHKTYBCSA-N 0 2 423.494 5.237 50 30 HKEALN N#CC(C(=O)CSc1c(Cl)cccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012898227 569020400 /nfs/dbraw/zinc/02/04/00/569020400.db2.gz MWVKFBLDVYEKFB-CYBMUJFWSA-N 0 2 419.358 6.085 50 30 HKEALN N#C[C@H](C(=O)CSc1c(Cl)cccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012898227 569020401 /nfs/dbraw/zinc/02/04/01/569020401.db2.gz MWVKFBLDVYEKFB-CYBMUJFWSA-N 0 2 419.358 6.085 50 30 HKEALN N#CC(C(=O)CSc1c(Cl)cccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012898233 569020411 /nfs/dbraw/zinc/02/04/11/569020411.db2.gz MWVKFBLDVYEKFB-ZDUSSCGKSA-N 0 2 419.358 6.085 50 30 HKEALN N#C[C@@H](C(=O)CSc1c(Cl)cccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012898233 569020412 /nfs/dbraw/zinc/02/04/12/569020412.db2.gz MWVKFBLDVYEKFB-ZDUSSCGKSA-N 0 2 419.358 6.085 50 30 HKEALN N#CC(C(=O)CSc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012922391 569023248 /nfs/dbraw/zinc/02/32/48/569023248.db2.gz LOTINLSRHGQRES-CQSZACIVSA-N 0 2 419.358 6.085 50 30 HKEALN N#C[C@H](C(=O)CSc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012922391 569023249 /nfs/dbraw/zinc/02/32/49/569023249.db2.gz LOTINLSRHGQRES-CQSZACIVSA-N 0 2 419.358 6.085 50 30 HKEALN N#CC(C(=O)CSc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012922395 569023195 /nfs/dbraw/zinc/02/31/95/569023195.db2.gz LOTINLSRHGQRES-AWEZNQCLSA-N 0 2 419.358 6.085 50 30 HKEALN N#C[C@@H](C(=O)CSc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1 ZINC000012922395 569023196 /nfs/dbraw/zinc/02/31/96/569023196.db2.gz LOTINLSRHGQRES-AWEZNQCLSA-N 0 2 419.358 6.085 50 30 HKEALN Cc1ccc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)[nH]c2=O)cc1 ZINC000012947633 569029225 /nfs/dbraw/zinc/02/92/25/569029225.db2.gz YUQKOOQGIZNXNL-UHFFFAOYSA-N 0 2 410.502 5.384 50 30 HKEALN COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000013476213 558618750 /nfs/dbraw/zinc/61/87/50/558618750.db2.gz MWJYAWWWBPCDOW-FSJBWODESA-N 0 2 403.394 5.176 50 30 HKEALN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1C(C)=Nc1ccccc1CC ZINC000013774067 558592143 /nfs/dbraw/zinc/59/21/43/558592143.db2.gz WIAUIUONGGPSLB-BUVRLJJBSA-N 0 2 404.539 5.843 50 30 HKEALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000013774067 558592146 /nfs/dbraw/zinc/59/21/46/558592146.db2.gz WIAUIUONGGPSLB-BUVRLJJBSA-N 0 2 404.539 5.843 50 30 HKEALN Cc1ccc(/C(=N\O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)cc1 ZINC000013801556 558594809 /nfs/dbraw/zinc/59/48/09/558594809.db2.gz PCJYASZOQSTSFI-SOYKGTTHSA-N 0 2 409.441 6.050 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000013816458 558596236 /nfs/dbraw/zinc/59/62/36/558596236.db2.gz DGYXIHPEHVTVJI-DEANLKEKSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000013816462 558596181 /nfs/dbraw/zinc/59/61/81/558596181.db2.gz DGYXIHPEHVTVJI-RSOBRIFHSA-N 0 2 413.448 5.317 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1 ZINC000013881455 558599758 /nfs/dbraw/zinc/59/97/58/558599758.db2.gz PAVGKIZYKWMAKL-OEAKJJBVSA-N 0 2 416.462 5.537 50 30 HKEALN Cc1cc(CSc2[nH]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)no1 ZINC000014076524 559148372 /nfs/dbraw/zinc/14/83/72/559148372.db2.gz CZGWQRFYGWKVOD-UHFFFAOYSA-N 0 2 406.492 5.038 50 30 HKEALN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc4ccccc43)N(C)C2=O)cc1C ZINC000015188447 568818558 /nfs/dbraw/zinc/81/85/58/568818558.db2.gz TTYSKXFLUUMKQJ-JXDROGBKSA-N 0 2 417.534 5.047 50 30 HKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc4ccccc43)N(C)C2=O)cc1C ZINC000015188447 568818560 /nfs/dbraw/zinc/81/85/60/568818560.db2.gz TTYSKXFLUUMKQJ-JXDROGBKSA-N 0 2 417.534 5.047 50 30 HKEALN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc4ccccc43)N(C)C2=O)cc1C ZINC000015188449 568818710 /nfs/dbraw/zinc/81/87/10/568818710.db2.gz TTYSKXFLUUMKQJ-LRJXLTTPSA-N 0 2 417.534 5.047 50 30 HKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc4ccccc43)N(C)C2=O)cc1C ZINC000015188449 568818712 /nfs/dbraw/zinc/81/87/12/568818712.db2.gz TTYSKXFLUUMKQJ-LRJXLTTPSA-N 0 2 417.534 5.047 50 30 HKEALN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C(=N/c2ccccc2)N1c1ccccc1 ZINC000015774296 558752284 /nfs/dbraw/zinc/75/22/84/558752284.db2.gz AKWQBVINTNKAKX-XATRHVNRSA-N 0 2 417.446 5.109 50 30 HKEALN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000016247876 558780703 /nfs/dbraw/zinc/78/07/03/558780703.db2.gz CBCHTBOFCMBEJC-VWOFGYOZSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000016247876 558780707 /nfs/dbraw/zinc/78/07/07/558780707.db2.gz CBCHTBOFCMBEJC-VWOFGYOZSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000016247878 558780724 /nfs/dbraw/zinc/78/07/24/558780724.db2.gz CBCHTBOFCMBEJC-APPAOHSRSA-N 0 2 409.555 5.017 50 30 HKEALN Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000016247878 558780726 /nfs/dbraw/zinc/78/07/26/558780726.db2.gz CBCHTBOFCMBEJC-APPAOHSRSA-N 0 2 409.555 5.017 50 30 HKEALN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000017028398 569272132 /nfs/dbraw/zinc/27/21/32/569272132.db2.gz AKWQBVINTNKAKX-DJOYVXLESA-N 0 2 417.446 5.109 50 30 HKEALN CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]c1-c1ccccc1 ZINC000017089130 558817734 /nfs/dbraw/zinc/81/77/34/558817734.db2.gz YIDJICQPKNCBCG-KOEQRZSOSA-N 0 2 412.449 5.190 50 30 HKEALN CCCCCCCCCn1c(O)c(C(=O)Nc2cccnc2)c(=O)c2ccccc21 ZINC000018030340 560772386 /nfs/dbraw/zinc/77/23/86/560772386.db2.gz VJCRYCPEWWTESB-UHFFFAOYSA-N 0 2 407.514 5.105 50 30 HKEALN CCCCCCCCCn1c(O)c(C(=O)Nc2ccccn2)c(=O)c2ccccc21 ZINC000018099625 560775644 /nfs/dbraw/zinc/77/56/44/560775644.db2.gz OITRELBDKAVYGX-UHFFFAOYSA-N 0 2 407.514 5.105 50 30 HKEALN CCCCCCCCCCn1c(O)c(C(=O)Nc2cccnc2)c(=O)c2ccccc21 ZINC000018100951 560775552 /nfs/dbraw/zinc/77/55/52/560775552.db2.gz OIBHRPBJOVDSRU-UHFFFAOYSA-N 0 2 421.541 5.495 50 30 HKEALN CCCCCCCCCCn1c(O)c(C(=O)Nc2ccccn2)c(=O)c2ccccc21 ZINC000018129468 560779255 /nfs/dbraw/zinc/77/92/55/560779255.db2.gz DCNGQIXRXIHDEC-UHFFFAOYSA-N 0 2 421.541 5.495 50 30 HKEALN CC1=NN(Cc2ccccc2)C(=O)C1=NNc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000018191864 560782034 /nfs/dbraw/zinc/78/20/34/560782034.db2.gz PXBGKWPSBMNYHL-ROMGYVFFSA-N 0 2 402.885 5.193 50 30 HKEALN CC1=NN(c2ccccc2)C(=O)C1C(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000018191900 560782026 /nfs/dbraw/zinc/78/20/26/560782026.db2.gz MTUWTTZVXXCAJJ-XTCLZLMSSA-N 0 2 402.885 5.404 50 30 HKEALN O=C1c2ccccc2C2=Nc3ccccc3S[C@@H](c3cc([N+](=O)[O-])ccc3Cl)C12 ZINC000018219565 558834000 /nfs/dbraw/zinc/83/40/00/558834000.db2.gz LGBJBVURTHENNC-QFIPXVFZSA-N 0 2 420.877 6.115 50 30 HKEALN O=C1c2ccccc2C2=Nc3ccccc3S[C@H](c3cc([N+](=O)[O-])ccc3Cl)C12 ZINC000018219567 558834035 /nfs/dbraw/zinc/83/40/35/558834035.db2.gz LGBJBVURTHENNC-JOCHJYFZSA-N 0 2 420.877 6.115 50 30 HKEALN CC(=Nc1cc(Cl)ccc1Cl)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000018250795 560785475 /nfs/dbraw/zinc/78/54/75/560785475.db2.gz FXYULEVHXWKVPR-UFFVCSGVSA-N 0 2 405.241 5.242 50 30 HKEALN CC(=Nc1cc(Cl)ccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000018250795 560785476 /nfs/dbraw/zinc/78/54/76/560785476.db2.gz FXYULEVHXWKVPR-UFFVCSGVSA-N 0 2 405.241 5.242 50 30 HKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000018282835 558835380 /nfs/dbraw/zinc/83/53/80/558835380.db2.gz POTJOUWUAUYROC-UUFSLDAJSA-N 0 2 415.876 5.523 50 30 HKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000018284787 558835426 /nfs/dbraw/zinc/83/54/26/558835426.db2.gz POTJOUWUAUYROC-LJJIPZOBSA-N 0 2 415.876 5.523 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc([N+](=O)[O-])ccc1O ZINC000019607902 569425061 /nfs/dbraw/zinc/42/50/61/569425061.db2.gz AMNYUGWWLFORJA-XMMPIXPASA-N 0 2 414.461 5.763 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc([N+](=O)[O-])ccc1O ZINC000019607904 569424947 /nfs/dbraw/zinc/42/49/47/569424947.db2.gz AMNYUGWWLFORJA-DEOSSOPVSA-N 0 2 414.461 5.763 50 30 HKEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1 ZINC000020058035 558328938 /nfs/dbraw/zinc/32/89/38/558328938.db2.gz BZSADSRKPIFMKK-FBCYGCLPSA-N 0 2 409.254 5.177 50 30 HKEALN Cc1ccc(-c2cc(/N=C/c3cc(Cl)cc(Cl)c3O)n(-c3ccccc3)n2)cc1 ZINC000020074770 568587598 /nfs/dbraw/zinc/58/75/98/568587598.db2.gz OQLCDTKNSRIXCQ-VULFUBBASA-N 0 2 422.315 6.611 50 30 HKEALN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000020606204 518835899 /nfs/dbraw/zinc/83/58/99/518835899.db2.gz IVCAUHYTHSXMBI-GOSISDBHSA-N 0 2 402.277 5.066 50 30 HKEALN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000020606206 518835014 /nfs/dbraw/zinc/83/50/14/518835014.db2.gz IVCAUHYTHSXMBI-SFHVURJKSA-N 0 2 402.277 5.066 50 30 HKEALN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000020611295 525353619 /nfs/dbraw/zinc/35/36/19/525353619.db2.gz JCAPIYBZNRMVCD-LSERQEFPSA-N 0 2 424.585 6.521 50 30 biogenic HKEALN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000020611297 525353729 /nfs/dbraw/zinc/35/37/29/525353729.db2.gz JCAPIYBZNRMVCD-PJIUMJJMSA-N 0 2 424.585 6.521 50 30 biogenic HKEALN COc1cccc(OC)c1/C(O)=N/c1c(=O)oc2ccccc2c1NC1CCCCC1 ZINC000021155968 526213906 /nfs/dbraw/zinc/21/39/06/526213906.db2.gz LGRNEIJWCMDBMT-UHFFFAOYSA-N 0 2 422.481 5.191 50 30 HKEALN CCOc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1 ZINC000027470478 520822009 /nfs/dbraw/zinc/82/20/09/520822009.db2.gz NHYUFVNPTGEABR-YDZHTSKRSA-N 0 2 403.394 5.258 50 30 HKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1O ZINC000027519578 527331506 /nfs/dbraw/zinc/33/15/06/527331506.db2.gz OOBJALPOYRZLGR-OGLMXYFKSA-N 0 2 420.468 6.213 50 30 HKEALN O=[N+]([O-])c1cc(CN=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1O ZINC000031854546 527326960 /nfs/dbraw/zinc/32/69/60/527326960.db2.gz CZJZKZYKRBNHAF-GXHLCREISA-N 0 2 409.254 5.177 50 30 HKEALN N#CC(C(=O)CSc1nnc(C2CCCCC2)o1)c1nc(-c2ccccc2)cs1 ZINC000032860245 526505632 /nfs/dbraw/zinc/50/56/32/526505632.db2.gz ZTRLJVPDIFXRMP-MRXNPFEDSA-N 0 2 424.551 5.209 50 30 HKEALN N#C[C@H](C(=O)CSc1nnc(C2CCCCC2)o1)c1nc(-c2ccccc2)cs1 ZINC000032860245 526505638 /nfs/dbraw/zinc/50/56/38/526505638.db2.gz ZTRLJVPDIFXRMP-MRXNPFEDSA-N 0 2 424.551 5.209 50 30 HKEALN N#CC(C(=O)CSc1nnc(C2CCCCC2)o1)c1nc(-c2ccccc2)cs1 ZINC000032860246 526491184 /nfs/dbraw/zinc/49/11/84/526491184.db2.gz ZTRLJVPDIFXRMP-INIZCTEOSA-N 0 2 424.551 5.209 50 30 HKEALN N#C[C@@H](C(=O)CSc1nnc(C2CCCCC2)o1)c1nc(-c2ccccc2)cs1 ZINC000032860246 526491194 /nfs/dbraw/zinc/49/11/94/526491194.db2.gz ZTRLJVPDIFXRMP-INIZCTEOSA-N 0 2 424.551 5.209 50 30 HKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000033417153 527658340 /nfs/dbraw/zinc/65/83/40/527658340.db2.gz POTJOUWUAUYROC-OBIZFTICSA-N 0 2 415.876 5.523 50 30 HKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000033417155 527657663 /nfs/dbraw/zinc/65/76/63/527657663.db2.gz POTJOUWUAUYROC-NYURDRINSA-N 0 2 415.876 5.523 50 30 HKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(C)c4O)ccc3O)nc21 ZINC000036011506 524994636 /nfs/dbraw/zinc/99/46/36/524994636.db2.gz GLZDURZFJMTJNI-FOKLQQMPSA-N 0 2 403.394 5.182 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000036048432 520271702 /nfs/dbraw/zinc/27/17/02/520271702.db2.gz BCDZMDMNRIESLS-DEOSSOPVSA-N 0 2 414.461 5.763 50 30 HKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000036048434 520269508 /nfs/dbraw/zinc/26/95/08/520269508.db2.gz BCDZMDMNRIESLS-XMMPIXPASA-N 0 2 414.461 5.763 50 30 HKEALN N#C[C@H](C(=O)c1ccc(-c2nc3ccccc3s2)o1)c1ccc(C(F)(F)F)cn1 ZINC000040089631 571159685 /nfs/dbraw/zinc/15/96/85/571159685.db2.gz VRPIQDVBHUUNFK-LBPRGKRZSA-N 0 2 413.380 5.460 50 30 HKEALN N#C[C@@H](C(=O)c1ccc(-c2nc3ccccc3s2)o1)c1ccc(C(F)(F)F)cn1 ZINC000040089632 526493734 /nfs/dbraw/zinc/49/37/34/526493734.db2.gz VRPIQDVBHUUNFK-GFCCVEGCSA-N 0 2 413.380 5.460 50 30 HKEALN CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000049757540 558850966 /nfs/dbraw/zinc/85/09/66/558850966.db2.gz BYWWNRBKPCPJMG-UHFFFAOYSA-N 0 2 409.621 5.802 50 30 in-vitro HKEALN N#C[C@H](C(=O)Cc1ccc2c(c1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070016585 526505644 /nfs/dbraw/zinc/50/56/44/526505644.db2.gz DKTVFSFUJLHALW-MRXNPFEDSA-N 0 2 400.425 5.223 50 30 HKEALN N#CC(C(=O)Cc1ccc2c(c1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070016585 526505654 /nfs/dbraw/zinc/50/56/54/526505654.db2.gz DKTVFSFUJLHALW-MRXNPFEDSA-N 0 2 400.425 5.223 50 30 HKEALN N#C[C@@H](C(=O)Cc1ccc2c(c1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070016589 571254338 /nfs/dbraw/zinc/25/43/38/571254338.db2.gz DKTVFSFUJLHALW-INIZCTEOSA-N 0 2 400.425 5.223 50 30 HKEALN N#CC(C(=O)Cc1ccc2c(c1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070016589 571254339 /nfs/dbraw/zinc/25/43/39/571254339.db2.gz DKTVFSFUJLHALW-INIZCTEOSA-N 0 2 400.425 5.223 50 30 HKEALN CCc1nc([C@@H](C#N)C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)sc1C ZINC000071820776 569254557 /nfs/dbraw/zinc/25/45/57/569254557.db2.gz WFNATYSQLHBDPH-NSHDSACASA-N 0 2 409.458 5.441 50 30 HKEALN CCc1nc([C@H](C#N)C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)sc1C ZINC000071820777 569254545 /nfs/dbraw/zinc/25/45/45/569254545.db2.gz WFNATYSQLHBDPH-LLVKDONJSA-N 0 2 409.458 5.441 50 30 HKEALN N#C[C@H](C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000095356489 568601595 /nfs/dbraw/zinc/60/15/95/568601595.db2.gz ABBPNROWYOAELU-UTUOFQBUSA-N 0 2 420.378 5.860 50 30 HKEALN N#CC(C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000095356489 568601598 /nfs/dbraw/zinc/60/15/98/568601598.db2.gz ABBPNROWYOAELU-UTUOFQBUSA-N 0 2 420.378 5.860 50 30 HKEALN N#C[C@H](C(=O)[C@H]1CCCC[C@@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000095356493 568601669 /nfs/dbraw/zinc/60/16/69/568601669.db2.gz ABBPNROWYOAELU-TUAOUCFPSA-N 0 2 420.378 5.860 50 30 HKEALN N#CC(C(=O)[C@H]1CCCC[C@@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000095356493 568601670 /nfs/dbraw/zinc/60/16/70/568601670.db2.gz ABBPNROWYOAELU-TUAOUCFPSA-N 0 2 420.378 5.860 50 30 HKEALN CCc1nc([C@@H](C#N)C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367724 568602329 /nfs/dbraw/zinc/60/23/29/568602329.db2.gz ANYWAWCYKJYPHB-NSHDSACASA-N 0 2 420.321 5.774 50 30 HKEALN CCc1nc(C(C#N)C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367724 568602330 /nfs/dbraw/zinc/60/23/30/568602330.db2.gz ANYWAWCYKJYPHB-NSHDSACASA-N 0 2 420.321 5.774 50 30 HKEALN CCc1nc([C@H](C#N)C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367726 568602271 /nfs/dbraw/zinc/60/22/71/568602271.db2.gz ANYWAWCYKJYPHB-LLVKDONJSA-N 0 2 420.321 5.774 50 30 HKEALN CCc1nc(C(C#N)C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367726 568602273 /nfs/dbraw/zinc/60/22/73/568602273.db2.gz ANYWAWCYKJYPHB-LLVKDONJSA-N 0 2 420.321 5.774 50 30 HKEALN Oc1c(F)cc(C(c2cc(F)c(O)c(F)c2)(C(F)(F)F)C(F)(F)F)cc1F ZINC000095708032 559088043 /nfs/dbraw/zinc/08/80/43/559088043.db2.gz GNEPQVKRIYTVIE-UHFFFAOYSA-N 0 2 408.191 5.065 50 30 HKEALN CCCCCCCCCCCCSC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000095723008 559088240 /nfs/dbraw/zinc/08/82/40/559088240.db2.gz LVVDZUFMZJWFMN-UHFFFAOYSA-N 0 2 406.488 8.344 50 30 HKEALN CCCCCCCCCCCCSC(=S)Nc1cc(Cl)ccc1Cl ZINC000095723020 559088249 /nfs/dbraw/zinc/08/82/49/559088249.db2.gz HOAWYQYFKUUCSH-UHFFFAOYSA-N 0 2 406.488 8.344 50 30 HKEALN CN(C)c1cc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942845 568662558 /nfs/dbraw/zinc/66/25/58/568662558.db2.gz NGUDNUPMNUZNKR-OAHLLOKOSA-N 0 2 406.898 5.054 50 30 HKEALN CN(C)c1cc(C(=O)C(C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942845 568662560 /nfs/dbraw/zinc/66/25/60/568662560.db2.gz NGUDNUPMNUZNKR-OAHLLOKOSA-N 0 2 406.898 5.054 50 30 HKEALN CN(C)c1cc(C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942846 568662543 /nfs/dbraw/zinc/66/25/43/568662543.db2.gz NGUDNUPMNUZNKR-HNNXBMFYSA-N 0 2 406.898 5.054 50 30 HKEALN CN(C)c1cc(C(=O)C(C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942846 568662545 /nfs/dbraw/zinc/66/25/45/568662545.db2.gz NGUDNUPMNUZNKR-HNNXBMFYSA-N 0 2 406.898 5.054 50 30 HKEALN CCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097972956 559125400 /nfs/dbraw/zinc/12/54/00/559125400.db2.gz MIZXVVYSEOWABL-UHFFFAOYSA-N 0 2 417.356 6.102 50 30 HKEALN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000100009164 559128639 /nfs/dbraw/zinc/12/86/39/559128639.db2.gz SUFXPLAQCJQRNI-KEBDBYFISA-N 0 2 412.323 5.001 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000100137752 559163186 /nfs/dbraw/zinc/16/31/86/559163186.db2.gz BJNNPQYOEMYJCE-KROBSHITSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000100137756 559163234 /nfs/dbraw/zinc/16/32/34/559163234.db2.gz BJNNPQYOEMYJCE-LXGWOEDASA-N 0 2 413.448 5.317 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000100137768 559163228 /nfs/dbraw/zinc/16/32/28/559163228.db2.gz GLOABBQFENJIPL-BFFNPARHSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000100137771 559163211 /nfs/dbraw/zinc/16/32/11/559163211.db2.gz GLOABBQFENJIPL-OMHSXHNCSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000100145051 559164007 /nfs/dbraw/zinc/16/40/07/559164007.db2.gz JPOLKQCWAATQLF-DKUDOZJNSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000100145054 559163982 /nfs/dbraw/zinc/16/39/82/559163982.db2.gz JPOLKQCWAATQLF-ZXYASIKESA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000100145069 559130530 /nfs/dbraw/zinc/13/05/30/559130530.db2.gz BYMXOTYXFCWKSE-USXRGHEGSA-N 0 2 413.448 5.317 50 30 HKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000100145070 559130535 /nfs/dbraw/zinc/13/05/35/559130535.db2.gz BYMXOTYXFCWKSE-RLMNYEENSA-N 0 2 413.448 5.317 50 30 HKEALN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1=NNc1c(C)cc(C)cc1C ZINC000100150600 559165335 /nfs/dbraw/zinc/16/53/35/559165335.db2.gz ZLMHBZQIDHQANF-YYADALCUSA-N 0 2 417.538 5.234 50 30 HKEALN CCCCCCCCCC/C(=N\O)C(=O)c1cc(C)ccc1OC(=O)c1ccccc1 ZINC000100166508 559131440 /nfs/dbraw/zinc/13/14/40/559131440.db2.gz LTKCXFXNMVALSY-SLEBQGDGSA-N 0 2 423.553 6.758 50 30 HKEALN CCCCCCCCCCCCCCCC[C@H](C(=O)OCC)C(=O)c1ccccc1 ZINC000100306427 569013028 /nfs/dbraw/zinc/01/30/28/569013028.db2.gz YZNVOVMEJIKNMV-VWLOTQADSA-N 0 2 416.646 7.920 50 30 HKEALN CCCCCCCCCCCCCCCCC(C(=O)OCC)=C(O)c1ccccc1 ZINC000100306427 569013029 /nfs/dbraw/zinc/01/30/29/569013029.db2.gz YZNVOVMEJIKNMV-VWLOTQADSA-N 0 2 416.646 7.920 50 30 HKEALN CCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)C(=O)c1ccccc1 ZINC000100306430 569013018 /nfs/dbraw/zinc/01/30/18/569013018.db2.gz YZNVOVMEJIKNMV-RUZDIDTESA-N 0 2 416.646 7.920 50 30 HKEALN CCCCCCCCCCCCCCCCC(C(=O)OCC)=C(O)c1ccccc1 ZINC000100306430 569013019 /nfs/dbraw/zinc/01/30/19/569013019.db2.gz YZNVOVMEJIKNMV-RUZDIDTESA-N 0 2 416.646 7.920 50 30 HKEALN CCCCCCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OC)cc1 ZINC000100310052 520001542 /nfs/dbraw/zinc/00/15/42/520001542.db2.gz HQLVFFFDPGVGHG-UHFFFAOYSA-N 0 2 418.618 7.293 50 30 HKEALN Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=N\O)cc1 ZINC000100528638 559219154 /nfs/dbraw/zinc/21/91/54/559219154.db2.gz BKRSKBCOLMSQMH-PNHLSOANSA-N 0 2 413.473 5.258 50 30 biogenic HKEALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1cc(C)ccc1C ZINC000100538407 559221649 /nfs/dbraw/zinc/22/16/49/559221649.db2.gz MCNPJRXRYVFMDS-NCELDCMTSA-N 0 2 423.929 5.271 50 30 HKEALN C=CCOc1c(Cl)cc(C[C@H]2C(=O)N(c3ccc(CC)cc3)N=C2C)cc1OC ZINC000100579717 559231907 /nfs/dbraw/zinc/23/19/07/559231907.db2.gz HGJFCOZROPSTLC-LJQANCHMSA-N 0 2 412.917 5.057 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100658365 559137505 /nfs/dbraw/zinc/13/75/05/559137505.db2.gz SZTUEQPYDTZZPN-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000100658475 520052172 /nfs/dbraw/zinc/05/21/72/520052172.db2.gz GUFBZRKGDVALTO-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN COc1ccc(N=C(c2ccccc2)C2C(C)=NN(c3ccccc3)C2=O)c(OC)c1 ZINC000100699716 559257332 /nfs/dbraw/zinc/25/73/32/559257332.db2.gz FFLFJCZBPVXJOS-SHHOIMCASA-N 0 2 413.477 5.073 50 30 HKEALN COc1ccc(N=C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2ccccc2)c(OC)c1 ZINC000100699716 559257333 /nfs/dbraw/zinc/25/73/33/559257333.db2.gz FFLFJCZBPVXJOS-SHHOIMCASA-N 0 2 413.477 5.073 50 30 HKEALN CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@@H]1NC=O ZINC000100854430 559141312 /nfs/dbraw/zinc/14/13/12/559141312.db2.gz HCSYFQFDGZHNOR-XMMPIXPASA-N 0 2 413.606 5.985 50 30 HKEALN CCCCCCCCCCCCCCCc1[nH]n(-c2ccccc2)c(=O)c1NC=O ZINC000100854430 559141314 /nfs/dbraw/zinc/14/13/14/559141314.db2.gz HCSYFQFDGZHNOR-XMMPIXPASA-N 0 2 413.606 5.985 50 30 HKEALN CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1NC=O ZINC000100854434 559141406 /nfs/dbraw/zinc/14/14/06/559141406.db2.gz HCSYFQFDGZHNOR-DEOSSOPVSA-N 0 2 413.606 5.985 50 30 HKEALN CCCCCCCCCCCCCCCc1[nH]n(-c2ccccc2)c(=O)c1NC=O ZINC000100854434 559141408 /nfs/dbraw/zinc/14/14/08/559141408.db2.gz HCSYFQFDGZHNOR-DEOSSOPVSA-N 0 2 413.606 5.985 50 30 HKEALN CCCCCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000100969956 569013147 /nfs/dbraw/zinc/01/31/47/569013147.db2.gz LWQBJSMDQRLXNC-UHFFFAOYSA-N 0 2 418.618 7.293 50 30 HKEALN CCCCCCCCCCCCCCCCOc1ccccc1C(O)=CC(=O)OC ZINC000100990428 569013151 /nfs/dbraw/zinc/01/31/51/569013151.db2.gz IPJRKWPQYPZWAJ-UHFFFAOYSA-N 0 2 418.618 7.293 50 30 HKEALN CCCCCCCCCCCC[N@H+](CCCCS(=O)(=O)[O-])c1cccc(C)c1 ZINC000101017746 571317829 /nfs/dbraw/zinc/31/78/29/571317829.db2.gz FCCDWPWWGHJRDM-UHFFFAOYSA-N 0 2 411.652 6.390 50 30 HKEALN CCCCCCCCCCCC[N@@H+](CCCCS(=O)(=O)[O-])c1cccc(C)c1 ZINC000101017746 571317830 /nfs/dbraw/zinc/31/78/30/571317830.db2.gz FCCDWPWWGHJRDM-UHFFFAOYSA-N 0 2 411.652 6.390 50 30 HKEALN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101113110 560786696 /nfs/dbraw/zinc/78/66/96/560786696.db2.gz SIVLCDBIXUANTL-XSFVSMFZSA-N 0 2 412.518 5.370 50 30 HKEALN CC1=NN(c2cccc3ccccc32)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101113110 560786697 /nfs/dbraw/zinc/78/66/97/560786697.db2.gz SIVLCDBIXUANTL-XSFVSMFZSA-N 0 2 412.518 5.370 50 30 HKEALN CC(C)c1cccc(C(C)C)c1NC(=O)Cn1[nH]c(C(C)(C)C)c(CCC#N)c1=O ZINC000101609500 560797418 /nfs/dbraw/zinc/79/74/18/560797418.db2.gz QDKGVATZDUHSAN-UHFFFAOYSA-N 0 2 410.562 5.228 50 30 HKEALN CCCCCCCCCCCCCCC/[NH+]=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000101755827 560800232 /nfs/dbraw/zinc/80/02/32/560800232.db2.gz OHXXGOCLIFMOQM-HKOYGPOVSA-N 0 2 410.986 7.464 50 30 HKEALN O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1)c1cc2ccccc2o1 ZINC000102417212 559150256 /nfs/dbraw/zinc/15/02/56/559150256.db2.gz PZZGNVVNXAKKMK-YDZHTSKRSA-N 0 2 401.378 5.050 50 30 HKEALN O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1)c1cc2ccccc2o1 ZINC000102417283 559150238 /nfs/dbraw/zinc/15/02/38/559150238.db2.gz OMCJQNXLXAVUKA-YDZHTSKRSA-N 0 2 401.378 5.050 50 30 HKEALN CCCCCCCn1c(O)c(C(=O)Nc2c(C)cccc2C)c(=O)c2ccccc21 ZINC000102489994 560811907 /nfs/dbraw/zinc/81/19/07/560811907.db2.gz PITYSWHRJHNBLY-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000102489994 560811908 /nfs/dbraw/zinc/81/19/08/560811908.db2.gz PITYSWHRJHNBLY-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCn1c(O)c(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 ZINC000102509263 560814835 /nfs/dbraw/zinc/81/48/35/560814835.db2.gz REYFTAGFZMGLNW-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000102509263 560814836 /nfs/dbraw/zinc/81/48/36/560814836.db2.gz REYFTAGFZMGLNW-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCCn1c(O)c(C(=O)Nc2cc(C)ccc2C)c(=O)c2ccccc21 ZINC000102537660 560813891 /nfs/dbraw/zinc/81/38/91/560813891.db2.gz HLYOVUWSCPZLHP-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102537660 560813893 /nfs/dbraw/zinc/81/38/93/560813893.db2.gz HLYOVUWSCPZLHP-UHFFFAOYSA-N 0 2 420.553 5.937 50 30 HKEALN CCCCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000102817331 560829454 /nfs/dbraw/zinc/82/94/54/560829454.db2.gz GBKYQPSEGWLNBH-UHFFFAOYSA-N 0 2 412.559 5.121 50 30 HKEALN CCCCCCCn1c(O)c(C(=O)Nc2cc(C)ccc2C)c(=O)c2ccccc21 ZINC000102878772 560833537 /nfs/dbraw/zinc/83/35/37/560833537.db2.gz VSQRIUSJOXNQLX-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102878772 560833538 /nfs/dbraw/zinc/83/35/38/560833538.db2.gz VSQRIUSJOXNQLX-UHFFFAOYSA-N 0 2 406.526 5.547 50 30 HKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000103775674 559157034 /nfs/dbraw/zinc/15/70/34/559157034.db2.gz DMYSVXYUIXDPEL-MONKAWABSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000103775674 559157035 /nfs/dbraw/zinc/15/70/35/559157035.db2.gz DMYSVXYUIXDPEL-MONKAWABSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000103775677 559157031 /nfs/dbraw/zinc/15/70/31/559157031.db2.gz DMYSVXYUIXDPEL-TYGLDRHGSA-N 0 2 421.566 5.288 50 30 HKEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000103775677 559157032 /nfs/dbraw/zinc/15/70/32/559157032.db2.gz DMYSVXYUIXDPEL-TYGLDRHGSA-N 0 2 421.566 5.288 50 30 HKEALN CCCC/N=C1/SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000103886629 560844923 /nfs/dbraw/zinc/84/49/23/560844923.db2.gz RCHHJONTUZZRMS-CWJYSFMFSA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1/S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000103886629 560844924 /nfs/dbraw/zinc/84/49/24/560844924.db2.gz RCHHJONTUZZRMS-CWJYSFMFSA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1/SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000103886635 560844908 /nfs/dbraw/zinc/84/49/08/560844908.db2.gz RCHHJONTUZZRMS-VCGVYRDQSA-N 0 2 403.592 5.039 50 30 HKEALN CCCC/N=C1/S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1CCCC ZINC000103886635 560844909 /nfs/dbraw/zinc/84/49/09/560844909.db2.gz RCHHJONTUZZRMS-VCGVYRDQSA-N 0 2 403.592 5.039 50 30 HKEALN CCCCCCCCCCCCCCCCCC/[NH+]=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000103946174 560845180 /nfs/dbraw/zinc/84/51/80/560845180.db2.gz WUSXLUVIUIVRJX-ROMGYVFFSA-N 0 2 418.622 7.981 50 30 HKEALN O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1 ZINC000104145787 560848761 /nfs/dbraw/zinc/84/87/61/560848761.db2.gz MYWSNPIICNACRE-HOGKFDNTSA-N 0 2 417.892 5.004 50 30 HKEALN O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1 ZINC000104145792 560848793 /nfs/dbraw/zinc/84/87/93/560848793.db2.gz MYWSNPIICNACRE-MOBKVPTQSA-N 0 2 417.892 5.004 50 30 HKEALN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000225387220 568633259 /nfs/dbraw/zinc/63/32/59/568633259.db2.gz YBTAYHWHYPJDJL-ODJLBJFPSA-N 0 2 423.321 5.332 50 30 HKEALN N#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000230135956 568850798 /nfs/dbraw/zinc/85/07/98/568850798.db2.gz ABBPNROWYOAELU-QJPTWQEYSA-N 0 2 420.378 5.860 50 30 HKEALN N#CC(C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000230135956 568850800 /nfs/dbraw/zinc/85/08/00/568850800.db2.gz ABBPNROWYOAELU-QJPTWQEYSA-N 0 2 420.378 5.860 50 30 HKEALN N#C[C@H](C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000230135960 568850791 /nfs/dbraw/zinc/85/07/91/568850791.db2.gz ABBPNROWYOAELU-IJLUTSLNSA-N 0 2 420.378 5.860 50 30 HKEALN N#CC(C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000230135960 568850793 /nfs/dbraw/zinc/85/07/93/568850793.db2.gz ABBPNROWYOAELU-IJLUTSLNSA-N 0 2 420.378 5.860 50 30 HKEALN O=S(=O)(Nc1nccs1)c1ccc(N=Cc2cccc(Cl)c2Cl)cc1 ZINC000252462502 569286977 /nfs/dbraw/zinc/28/69/77/569286977.db2.gz SUFXPLAQCJQRNI-UHFFFAOYSA-N 0 2 412.323 5.001 50 30 HKEALN CN1c2ccccc2C(C)(C)/C1=C\C=Nc1ccc(I)cc1 ZINC000252511431 569291767 /nfs/dbraw/zinc/29/17/67/569291767.db2.gz GRYFTEDLRJINBW-DCADJGDDSA-N 0 2 402.279 5.305 50 30 HKEALN Cc1ccc(C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=NO)cc1 ZINC000252593532 569296231 /nfs/dbraw/zinc/29/62/31/569296231.db2.gz BKRSKBCOLMSQMH-UHFFFAOYSA-N 0 2 413.473 5.258 50 30 HKEALN 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569318783 /nfs/dbraw/zinc/31/87/83/569318783.db2.gz ZRXLLAYHXHUGLW-GOSISDBHSA-N 0 2 400.548 5.016 50 30 HKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S1)C1CCCCC1 ZINC000252642958 569318784 /nfs/dbraw/zinc/31/87/84/569318784.db2.gz ZRXLLAYHXHUGLW-GOSISDBHSA-N 0 2 400.548 5.016 50 30 HKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cc(C)ccc2C)S1)C1CCCCC1 ZINC000252642959 569318808 /nfs/dbraw/zinc/31/88/08/569318808.db2.gz ZRXLLAYHXHUGLW-SFHVURJKSA-N 0 2 400.548 5.016 50 30 HKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S1)C1CCCCC1 ZINC000252642959 569318809 /nfs/dbraw/zinc/31/88/09/569318809.db2.gz ZRXLLAYHXHUGLW-SFHVURJKSA-N 0 2 400.548 5.016 50 30 HKEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCCCCCC)cc2)c1=O ZINC000299738241 568781317 /nfs/dbraw/zinc/78/13/17/568781317.db2.gz MBLGCLIGMGCMNX-UHFFFAOYSA-N 0 2 420.509 5.105 50 30 HKEALN CCCCCCCCCCCCCCCCCC[C@@H]1[NH+]=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000526054726 559222624 /nfs/dbraw/zinc/22/26/24/559222624.db2.gz JMHNSQADFAHCJD-DHLKQENFSA-N 0 2 424.670 6.534 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