smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)N1CCN(Cc2nnc[nH]2)CC1)c1cnn(-c2ccccc2)c1 ZINC000426419912 231217895 /nfs/dbraw/zinc/21/78/95/231217895.db2.gz FYCUCMSJZKTECQ-HNNXBMFYSA-N 0 1 380.456 1.579 50 0 GDAAMN O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1NC1CCCCCC1 ZINC000013371239 530559118 /nfs/dbraw/zinc/55/91/18/530559118.db2.gz FVSILDLHUSIOLJ-KBPBESRZSA-N 0 1 377.553 2.000 50 0 GDAAMN CCN(CC)CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 ZINC000006839614 204215138 /nfs/dbraw/zinc/21/51/38/204215138.db2.gz MABIQAVCGDPLIK-UHFFFAOYSA-N 0 1 376.482 1.446 50 0 GDAAMN COC(=O)[C@@H](C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1OC ZINC000036596432 204323879 /nfs/dbraw/zinc/32/38/79/204323879.db2.gz MRXHSADXSCMAEH-BZNIZROVSA-N 0 1 388.424 1.646 50 0 GDAAMN COc1cccc(CN2CCc3nnc([C@H](C)NC(=O)C4CC4)n3CC2)c1OC ZINC000012135643 204374034 /nfs/dbraw/zinc/37/40/34/204374034.db2.gz QMYCEPOHNVBLQV-AWEZNQCLSA-N 0 1 399.495 1.941 50 0 GDAAMN CN1CCN(c2nc3nonc3nc2N2CCOCC2)[C@@H](c2ccccc2)C1 ZINC000012195901 204380493 /nfs/dbraw/zinc/38/04/93/204380493.db2.gz BBENFNLRZMMQLX-OAHLLOKOSA-N 0 1 381.440 1.343 50 0 GDAAMN Cc1nnc(SCCNC(=O)C[C@H]2C(=O)NCCN2CCC(C)C)s1 ZINC000012194220 204380991 /nfs/dbraw/zinc/38/09/91/204380991.db2.gz NESMGSDTIXKVKO-ZDUSSCGKSA-N 0 1 385.559 1.291 50 0 GDAAMN COCC(=O)N[C@H](c1nnc2n1CCN(Cc1cccs1)CC2)C(C)C ZINC000012206370 204382672 /nfs/dbraw/zinc/38/26/72/204382672.db2.gz QWDODPLXEFWDFF-KRWDZBQOSA-N 0 1 377.514 1.858 50 0 GDAAMN CCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)[nH]n2)CC1 ZINC000015680641 204571321 /nfs/dbraw/zinc/57/13/21/204571321.db2.gz IWZGHRTYMZPDDT-UHFFFAOYSA-N 0 1 376.482 1.801 50 0 GDAAMN O=C(NC[C@@H]1CCCO1)C1CCC(CNC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000036543701 205017261 /nfs/dbraw/zinc/01/72/61/205017261.db2.gz UEGJVVQPAQWWKI-ZHAWHOEGSA-N 0 1 399.535 1.919 50 0 GDAAMN CCc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCNCC2)cc1 ZINC000045974326 205100266 /nfs/dbraw/zinc/10/02/66/205100266.db2.gz HWAWFQIGGITQSC-UHFFFAOYSA-N 0 1 381.542 1.718 50 0 GDAAMN CCOC(=O)c1c(C)c(CCC(=O)NCCN2CCN(C)CC2)c(C)n1C ZINC000046046653 205103457 /nfs/dbraw/zinc/10/34/57/205103457.db2.gz OQRNQGZZGXYIPP-UHFFFAOYSA-N 0 1 378.517 1.115 50 0 GDAAMN Cc1ccnc(NCCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)c1 ZINC000055393687 205149469 /nfs/dbraw/zinc/14/94/69/205149469.db2.gz FBBFWPPNONMMGG-GOSISDBHSA-N 0 1 381.480 1.309 50 0 GDAAMN CCS(=O)(=O)N1CCC(NC(=O)[C@H]2CCCN2Cc2ccccc2)CC1 ZINC000057155073 205154964 /nfs/dbraw/zinc/15/49/64/205154964.db2.gz ZBSFRRQPFDEATC-GOSISDBHSA-N 0 1 379.526 1.581 50 0 GDAAMN CCNc1cc(C)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 ZINC000065362230 205231274 /nfs/dbraw/zinc/23/12/74/205231274.db2.gz ORSDTOKMUOEZLV-UHFFFAOYSA-N 0 1 375.498 1.869 50 0 GDAAMN CCn1c(CC2CCN(C(=O)[C@H]3Cc4ccccc4CN3)CC2)nn(C)c1=O ZINC000067758325 205258724 /nfs/dbraw/zinc/25/87/24/205258724.db2.gz KICPIYROMPCRNO-GOSISDBHSA-N 0 1 383.496 1.097 50 0 GDAAMN CCc1cc(C(=O)N2CCc3c(nc(-c4ccc(C(N)=O)cc4)[nH]c3=O)C2)n[nH]1 ZINC000067878874 205266804 /nfs/dbraw/zinc/26/68/04/205266804.db2.gz QYDCLYBVHJVTLQ-UHFFFAOYSA-N 0 1 392.419 1.020 50 0 GDAAMN COc1ccc(C(=O)Nc2ccnn2C2CCN(C[C@H]3CNC(=O)O3)CC2)cc1 ZINC000067955263 205268015 /nfs/dbraw/zinc/26/80/15/205268015.db2.gz ZGDFTUYUDJHMMT-QGZVFWFLSA-N 0 1 399.451 1.889 50 0 GDAAMN NS(=O)(=O)c1ccc(CCNC(=O)c2cn[nH]c2-c2cccs2)cc1 ZINC000072329470 205326732 /nfs/dbraw/zinc/32/67/32/205326732.db2.gz WKGQNTHNAZATAT-UHFFFAOYSA-N 0 1 376.463 1.758 50 0 GDAAMN CC(C)n1cnnc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1CC1CCCCC1 ZINC000072134368 205308685 /nfs/dbraw/zinc/30/86/85/205308685.db2.gz JLXIZMUXCYYNPN-QGZVFWFLSA-N 0 1 390.532 1.588 50 0 GDAAMN CN(Cc1cc2n(n1)CCC[N@@H+](CC(=O)[O-])C2)Cc1nc2cc(F)ccc2[nH]1 ZINC000072170581 205316057 /nfs/dbraw/zinc/31/60/57/205316057.db2.gz DJCBLVLYITVLNI-UHFFFAOYSA-N 0 1 386.431 1.821 50 0 GDAAMN CN(Cc1cc2n(n1)CCC[N@H+](CC(=O)[O-])C2)Cc1nc2ccc(F)cc2[nH]1 ZINC000072170581 205316063 /nfs/dbraw/zinc/31/60/63/205316063.db2.gz DJCBLVLYITVLNI-UHFFFAOYSA-N 0 1 386.431 1.821 50 0 GDAAMN CN(Cc1cc2n(n1)CCC[N@@H+](CC(=O)[O-])C2)Cc1nc2ccc(F)cc2[nH]1 ZINC000072170581 205316067 /nfs/dbraw/zinc/31/60/67/205316067.db2.gz DJCBLVLYITVLNI-UHFFFAOYSA-N 0 1 386.431 1.821 50 0 GDAAMN COc1ccc(-c2cn3cc(C(=O)N4CCN[C@H](C)C4)nc3c(=O)n2C)c(F)c1 ZINC000072463795 205354417 /nfs/dbraw/zinc/35/44/17/205354417.db2.gz AYHAHAMTSFEFHZ-GFCCVEGCSA-N 0 1 399.426 1.282 50 0 GDAAMN COc1ccc(C(=O)N2CCN(C(=O)CC[C@H](C)N3CCOCC3)CC2)cc1 ZINC000077436688 205362990 /nfs/dbraw/zinc/36/29/90/205362990.db2.gz NNFSWTPGSBBASH-KRWDZBQOSA-N 0 1 389.496 1.481 50 0 GDAAMN CC(C)CN1CCn2nc(CNC(=O)CSc3nnc(N)s3)cc2C1 ZINC000082115970 205387108 /nfs/dbraw/zinc/38/71/08/205387108.db2.gz VLWIQGUSWDJKRL-UHFFFAOYSA-N 0 1 381.531 1.197 50 0 GDAAMN O=C([C@H]1CNCCO1)N1CCC2(CC(=O)N(CCCc3ccccc3)C2)CC1 ZINC000091625249 205418784 /nfs/dbraw/zinc/41/87/84/205418784.db2.gz CAKZCWARZFZCMO-LJQANCHMSA-N 0 1 385.508 1.449 50 0 GDAAMN COC(=O)C1(NC(=O)c2ccc3c(c2)[nH]c(=S)n(C)c3=O)CCCCC1 ZINC000102740009 205633955 /nfs/dbraw/zinc/63/39/55/205633955.db2.gz IVWNNRZQDZBHOG-UHFFFAOYSA-N 0 1 375.450 1.828 50 0 GDAAMN CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)c3ccccc3-c3nnc[nH]3)C2)n1C ZINC000244602095 206129424 /nfs/dbraw/zinc/12/94/24/206129424.db2.gz DXKKPQIVVNMSOK-BETUJISGSA-N 0 1 380.456 1.338 50 0 GDAAMN Cc1nc2ccc(CC(=O)N3C[C@H]4COCC[C@@]4(O)[C@@H]4COCC[C@@H]43)cc2[nH]1 ZINC000299763766 206185703 /nfs/dbraw/zinc/18/57/03/206185703.db2.gz RIOHZKDANMPMBH-MNDZRTMASA-N 0 1 385.464 1.429 50 0 GDAAMN C[C@H]1CNCCN1C(=O)CCCS(=O)(=O)c1ccc(Br)cc1 ZINC000126407093 206208170 /nfs/dbraw/zinc/20/81/70/206208170.db2.gz FIIRUQWNRAQMNY-LBPRGKRZSA-N 0 1 389.315 1.823 50 0 GDAAMN Nc1nc2c(c(N3CCN(Cc4ccc5c(c4)OCO5)C(=O)C3)n1)CCCC2 ZINC000095367790 136178207 /nfs/dbraw/zinc/17/82/07/136178207.db2.gz BZVIRZHFLAXVFS-UHFFFAOYSA-N 0 1 381.436 1.515 50 0 GDAAMN O=C(Cc1ccc(F)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 ZINC000096121333 136183857 /nfs/dbraw/zinc/18/38/57/136183857.db2.gz MFVPBFWJMJVOHM-UHFFFAOYSA-N 0 1 385.443 1.344 50 0 GDAAMN Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 ZINC000017012732 136202086 /nfs/dbraw/zinc/20/20/86/136202086.db2.gz IFERMQHJKOZEFF-UHFFFAOYSA-N 0 1 379.461 1.501 50 0 GDAAMN Cc1ccc[nH+]c1N1CCN(C(=O)CC[C@]2(CCC(=O)[O-])CCC(=O)N2)CC1 ZINC000223156672 136205745 /nfs/dbraw/zinc/20/57/45/136205745.db2.gz LJWAFJVIXQTBPY-FQEVSTJZSA-N 0 1 388.468 1.332 50 0 GDAAMN CC[C@@H](NC(=O)CCc1cc2n(n1)CCNC2)c1ccc(S(C)(=O)=O)cc1 ZINC000072477150 222265716 /nfs/dbraw/zinc/26/57/16/222265716.db2.gz ZZPGZKJTNIBEBE-GOSISDBHSA-N 0 1 390.509 1.590 50 0 GDAAMN NC(=O)CC[C@H](N)C(=O)N1CCN(c2ccccc2-c2ccccc2)C(=O)C1 ZINC000426606774 534318482 /nfs/dbraw/zinc/31/84/82/534318482.db2.gz RBNJKZZESHYKTE-KRWDZBQOSA-N 0 1 380.448 1.122 50 0 GDAAMN O=C(CCN1CCCO1)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095353431 526483856 /nfs/dbraw/zinc/48/38/56/526483856.db2.gz FJHDQSLKBDRTSJ-MTNREXPMSA-N 0 1 399.491 1.831 50 0 GDAAMN NC(=O)c1ccc(NC(=O)N2CCN(CC3CC3)[C@H](CCO)C2)cc1Cl ZINC000096179763 570218684 /nfs/dbraw/zinc/21/86/84/570218684.db2.gz WZFVGTZLBANMAN-CQSZACIVSA-N 0 1 380.876 1.749 50 0 GDAAMN COCCNc1nc2nonc2nc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000019789662 570219054 /nfs/dbraw/zinc/21/90/54/570219054.db2.gz WZGGYRVAIBEEEA-BETUJISGSA-N 0 1 391.476 1.149 50 0 GDAAMN CCOC(=O)CN(C)Cc1cccc(OC[C@H](O)CN2CCN(CC)CC2)c1 ZINC000019792401 570219499 /nfs/dbraw/zinc/21/94/99/570219499.db2.gz PUFZBYFFDVHJCL-LJQANCHMSA-N 0 1 393.528 1.059 50 0 GDAAMN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(CC)CC1 ZINC000019940226 570232762 /nfs/dbraw/zinc/23/27/62/570232762.db2.gz HXNSCJWMDJVWQT-UHFFFAOYSA-N 0 1 388.468 1.929 50 0 GDAAMN CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1 ZINC000020138174 570242146 /nfs/dbraw/zinc/24/21/46/570242146.db2.gz VSXFOQGWDMFWIP-MRXNPFEDSA-N 0 1 395.525 1.633 50 0 GDAAMN CCOC(=O)C1C(CN2CCOCC2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214096 570248676 /nfs/dbraw/zinc/24/86/76/570248676.db2.gz NNLZFGYWJQDHKG-INIZCTEOSA-N 0 1 379.844 1.843 50 0 GDAAMN CCOC(=O)C1=C(CN2CC[NH+](C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1C ZINC000020051524 570254559 /nfs/dbraw/zinc/25/45/59/570254559.db2.gz QQIYRLPSISMAJW-IBGZPJMESA-N 0 1 386.496 1.722 50 0 GDAAMN CCOC(=O)C1C(CN2CCN(C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1C ZINC000020051524 570254561 /nfs/dbraw/zinc/25/45/61/570254561.db2.gz QQIYRLPSISMAJW-IBGZPJMESA-N 0 1 386.496 1.722 50 0 GDAAMN COc1ccc(CC(=O)NCCN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000583652768 570262677 /nfs/dbraw/zinc/26/26/77/570262677.db2.gz ARJMZVDACNTMIR-MSOLQXFVSA-N 0 1 381.476 1.635 50 0 biogenic GDAAMN C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020533236 570265339 /nfs/dbraw/zinc/26/53/39/570265339.db2.gz YECAAPOMVBXMBN-ZKGWLNIXSA-N 0 1 379.391 1.766 50 0 GDAAMN O=C(CN1CC2(CC1=O)CCCCC2)N1CCC(CN2CCOCC2)CC1 ZINC000020781056 570280232 /nfs/dbraw/zinc/28/02/32/570280232.db2.gz XRZXAFSMWUPHAF-UHFFFAOYSA-N 0 1 377.529 1.740 50 0 GDAAMN CN1CCN(c2cccc(N3CCC(N[C@@H]4C=CS(=O)(=O)C4)CC3)c2)C1=O ZINC000020859806 570282376 /nfs/dbraw/zinc/28/23/76/570282376.db2.gz HSJUCSOTUQXHJW-MRXNPFEDSA-N 0 1 390.509 1.428 50 0 GDAAMN CC(C)(O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1 ZINC000034677865 570294493 /nfs/dbraw/zinc/29/44/93/570294493.db2.gz NDYDGKYCXDLIRY-UHFFFAOYSA-N 0 1 390.459 1.632 50 0 GDAAMN O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(CC2CC2)CC1 ZINC000023340083 570355401 /nfs/dbraw/zinc/35/54/01/570355401.db2.gz IXSLJARTFAUJPE-UHFFFAOYSA-N 0 1 384.436 1.952 50 0 GDAAMN COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604418590 570362470 /nfs/dbraw/zinc/36/24/70/570362470.db2.gz BJLIEAZJKXSMLZ-HNNXBMFYSA-N 0 1 385.424 1.257 50 0 GDAAMN CCOC(=O)C1C(CN2CCSCC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000026455842 570425712 /nfs/dbraw/zinc/42/57/12/570425712.db2.gz GETNMASMDUUWLP-QGZVFWFLSA-N 0 1 391.493 1.915 50 0 GDAAMN CCOC(=O)C1C(CN2CCSCC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000026455844 570426024 /nfs/dbraw/zinc/42/60/24/570426024.db2.gz GETNMASMDUUWLP-KRWDZBQOSA-N 0 1 391.493 1.915 50 0 GDAAMN C[C@@H](NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006542552 570471974 /nfs/dbraw/zinc/47/19/74/570471974.db2.gz DUMCOOXRSHQOSB-LLVKDONJSA-N 0 1 377.422 1.180 50 0 GDAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)N[C@]21c2ccccc2NC1=O ZINC000005346058 570560972 /nfs/dbraw/zinc/56/09/72/570560972.db2.gz LPIVJLKDXYQVQV-OIODXMIOSA-N 0 1 387.505 1.959 50 0 GDAAMN O=C(C[C@H]1C(=O)NCCN1C1CCCC1)NCc1ccc(N2CCCC2=O)cc1 ZINC000012372990 570648184 /nfs/dbraw/zinc/64/81/84/570648184.db2.gz AKVHTMOXIFQTGE-IBGZPJMESA-N 0 1 398.507 1.563 50 0 GDAAMN COC(=O)CCC(=O)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055369621 570692627 /nfs/dbraw/zinc/69/26/27/570692627.db2.gz DAGKPCLFKTXHPA-GOSISDBHSA-N 0 1 377.460 1.892 50 0 GDAAMN Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)CN3CCCC3=O)C2)CC1 ZINC000055368931 570692927 /nfs/dbraw/zinc/69/29/27/570692927.db2.gz SBQGJPVELUCKMX-IBGZPJMESA-N 0 1 384.524 1.730 50 0 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/nfs/dbraw/zinc/29/02/32/570290232.db2.gz LHGMUJOBXROVNW-AWEZNQCLSA-N 0 1 375.391 1.340 50 0 GDAAMN Cn1cccc1[C@@H](CNC(=O)c1cc2ccccc2oc1=O)N1CCN(C)CC1 ZINC000021152912 570291979 /nfs/dbraw/zinc/29/19/79/570291979.db2.gz XSPFHRIPQKGKHY-LJQANCHMSA-N 0 1 394.475 1.850 50 0 GDAAMN O=C([O-])[C@]12CN(Cc3c[nH]cn3)C[C@H]1C[N@@H+](Cc1ccc3ccccc3n1)C2 ZINC000216388976 570300642 /nfs/dbraw/zinc/30/06/42/570300642.db2.gz KLLJPBOJRYFLJD-IIBYNOLFSA-N 0 1 377.448 1.977 50 0 GDAAMN O=C([O-])[C@]12CN(Cc3cnc[nH]3)C[C@H]1C[N@H+](Cc1ccc3ccccc3n1)C2 ZINC000216388976 570300647 /nfs/dbraw/zinc/30/06/47/570300647.db2.gz KLLJPBOJRYFLJD-IIBYNOLFSA-N 0 1 377.448 1.977 50 0 GDAAMN O=C([O-])[C@]12CN(Cc3cnc[nH]3)C[C@H]1C[N@@H+](Cc1ccc3ccccc3n1)C2 ZINC000216388976 570300650 /nfs/dbraw/zinc/30/06/50/570300650.db2.gz KLLJPBOJRYFLJD-IIBYNOLFSA-N 0 1 377.448 1.977 50 0 GDAAMN O=C(NCCN1CCCCC1)c1cc2n(n1)CCN(Cc1ccccc1)C2=O ZINC000034810837 570334076 /nfs/dbraw/zinc/33/40/76/570334076.db2.gz WAUANZBNEGJZIO-UHFFFAOYSA-N 0 1 381.480 1.755 50 0 GDAAMN O=C(NC[C@@H]1CCCO1)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 ZINC000035485373 570374404 /nfs/dbraw/zinc/37/44/04/570374404.db2.gz UEGJVVQPAQWWKI-QGWLNKKWSA-N 0 1 399.535 1.919 50 0 GDAAMN COc1cccc(-c2nc3c([nH]c(=O)n3-c3cccc(C)c3)c(C(N)=O)n2)c1O ZINC000005151621 570428764 /nfs/dbraw/zinc/42/87/64/570428764.db2.gz XPPZWMNDDBMCHY-UHFFFAOYSA-N 0 1 391.387 1.897 50 0 GDAAMN O=C(CN1C(=O)COc2ccccc21)n1cc(C(=O)c2ccccc2O)cn1 ZINC000006558862 570477435 /nfs/dbraw/zinc/47/74/35/570477435.db2.gz WUBSBYRBJRHEQR-UHFFFAOYSA-N 0 1 377.356 1.886 50 0 GDAAMN COc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)cc(OC)c1OC ZINC000036103420 570540094 /nfs/dbraw/zinc/54/00/94/570540094.db2.gz TYIPQAUQZFBQQY-UHFFFAOYSA-N 0 1 378.469 1.897 50 0 GDAAMN Cc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CN(CC(C)C)CCO3)ccc12 ZINC000022764523 570543295 /nfs/dbraw/zinc/54/32/95/570543295.db2.gz GXDYEOKHRBLOIX-KRWDZBQOSA-N 0 1 388.464 1.953 50 0 GDAAMN Cc1cc2nc(C)c(=O)n(CCC(=O)NCCN3CCN(C)CC3)c2cc1C ZINC000033005711 570619058 /nfs/dbraw/zinc/61/90/58/570619058.db2.gz LKJGGTJNAWFGAC-UHFFFAOYSA-N 0 1 385.512 1.075 50 0 GDAAMN COCCOCCS(=O)(=O)N(C[C@H](O)CC(C)(C)C)C1CCN(C)CC1 ZINC000225828864 570622721 /nfs/dbraw/zinc/62/27/21/570622721.db2.gz VMPABOADOQAKMX-QGZVFWFLSA-N 0 1 394.578 1.173 50 0 GDAAMN CSCC[C@@H]1N[C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21 ZINC000169712791 570631521 /nfs/dbraw/zinc/63/15/21/570631521.db2.gz LXNBVGNNHRSPEL-PEMDQYIBSA-N 0 1 387.505 1.593 50 0 GDAAMN CCOc1cccc(CN(CCO)Cc2ccc(S(=O)(=O)NC)cc2)c1 ZINC000055108632 570683445 /nfs/dbraw/zinc/68/34/45/570683445.db2.gz HASMJFMHONRJEW-UHFFFAOYSA-N 0 1 378.494 1.988 50 0 GDAAMN CCc1nc(SCC(=O)N2CCN(Cc3ccoc3)[C@H](CCO)C2)n[nH]1 ZINC000055131191 570684022 /nfs/dbraw/zinc/68/40/22/570684022.db2.gz XOZGPZJWPFBBSL-CQSZACIVSA-N 0 1 379.486 1.148 50 0 GDAAMN CCc1n[nH]c(SCC(=O)N2CCN(Cc3ccoc3)[C@H](CCO)C2)n1 ZINC000055131191 570684025 /nfs/dbraw/zinc/68/40/25/570684025.db2.gz XOZGPZJWPFBBSL-CQSZACIVSA-N 0 1 379.486 1.148 50 0 GDAAMN C[C@]1(c2ccccc2)NC(=O)N(C[C@@H](O)CN2CCc3ccccc3C2)C1=O ZINC000058178032 570716470 /nfs/dbraw/zinc/71/64/70/570716470.db2.gz OWRPFZCQCVMKGG-SIKLNZKXSA-N 0 1 379.460 1.873 50 0 GDAAMN CCC(=O)N1CCc2cc(N3C[C@@H](C(=O)N4CCCN(C)CC4)CC3=O)ccc21 ZINC000065195315 570727811 /nfs/dbraw/zinc/72/78/11/570727811.db2.gz OKCLQNFIWKCHBH-KRWDZBQOSA-N 0 1 398.507 1.503 50 0 GDAAMN CC(C)c1ccc(CN2CCC[C@@](O)(CN3CCN(CCO)CC3)C2=O)cc1 ZINC000067679214 570786331 /nfs/dbraw/zinc/78/63/31/570786331.db2.gz RZHNNQFBBVHXFO-JOCHJYFZSA-N 0 1 389.540 1.273 50 0 GDAAMN CCn1c(=O)[nH]nc1C1CCN(C(=O)c2cc(-c3cnn(C)c3C)[nH]n2)CC1 ZINC000067692723 570786931 /nfs/dbraw/zinc/78/69/31/570786931.db2.gz LLVNDDIQPVTTJC-UHFFFAOYSA-N 0 1 384.444 1.043 50 0 GDAAMN O=C(c1ccc(NCc2nn[nH]n2)nc1)N1CCC(Oc2cccnc2)CC1 ZINC000067695166 570787437 /nfs/dbraw/zinc/78/74/37/570787437.db2.gz SQORIARERBEOFR-UHFFFAOYSA-N 0 1 380.412 1.285 50 0 GDAAMN O=C(c1ncccc1[O-])N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1 ZINC000067743779 570789676 /nfs/dbraw/zinc/78/96/76/570789676.db2.gz VTGYSTBOGDWAAZ-INIZCTEOSA-N 0 1 386.496 1.726 50 0 GDAAMN O=C(c1ncccc1[O-])N1CCC([N@H+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1 ZINC000067743779 570789679 /nfs/dbraw/zinc/78/96/79/570789679.db2.gz VTGYSTBOGDWAAZ-INIZCTEOSA-N 0 1 386.496 1.726 50 0 GDAAMN O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1 ZINC000067773459 570790485 /nfs/dbraw/zinc/79/04/85/570790485.db2.gz VTYUQKGSJIDZKK-UHFFFAOYSA-N 0 1 393.447 1.723 50 0 GDAAMN COc1cccc(CN2CCC[C@](O)(CN(C)Cc3cnn(C)c3C)C2=O)c1 ZINC000067967216 570798811 /nfs/dbraw/zinc/79/88/11/570798811.db2.gz BHLDWMFIARNNSX-NRFANRHFSA-N 0 1 386.496 1.723 50 0 GDAAMN COc1ccc(F)c(C[N@H+]2C[C@@H](C(=O)[O-])C[C@H](C(=O)N3CCN(C)CC3)C2)c1 ZINC000071681869 570842352 /nfs/dbraw/zinc/84/23/52/570842352.db2.gz FLZJAZHCUZSTOC-HOTGVXAUSA-N 0 1 393.459 1.131 50 0 GDAAMN COc1ccc(CN2CCN[C@@H](C(=O)NCc3cccnc3)C2)c(OC)c1C ZINC000072132997 570868926 /nfs/dbraw/zinc/86/89/26/570868926.db2.gz UNEOSIHAIJPJQK-GOSISDBHSA-N 0 1 384.480 1.497 50 0 GDAAMN CCCN(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCCN1CC1CCCCC1 ZINC000072146632 570872105 /nfs/dbraw/zinc/87/21/05/570872105.db2.gz DZPHCMSJBWLDSE-GOSISDBHSA-N 0 1 389.544 1.930 50 0 GDAAMN O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)C[N@H+]1CCCN(c2ncccn2)CC1 ZINC000071285387 570888421 /nfs/dbraw/zinc/88/84/21/570888421.db2.gz DHHHBSNMKGZVBJ-HNNXBMFYSA-N 0 1 399.451 1.424 50 0 GDAAMN C[C@@H](NC(=O)c1n[nH]c2ccccc21)C(=O)N1CCN(c2ccccn2)CC1 ZINC000013593290 570899146 /nfs/dbraw/zinc/89/91/46/570899146.db2.gz XIGOHIKZOSHJDU-CQSZACIVSA-N 0 1 378.436 1.425 50 0 GDAAMN Cc1ccc2nc(CCNC(=O)N3CCN(Cc4nccn4C)CC3)[nH]c2c1 ZINC000534581043 570902510 /nfs/dbraw/zinc/90/25/10/570902510.db2.gz AURBWSLCEROSID-UHFFFAOYSA-N 0 1 381.484 1.675 50 0 GDAAMN COc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)n[nH]2)cc1 ZINC000051315756 570907213 /nfs/dbraw/zinc/90/72/13/570907213.db2.gz HEXNWBFVNMSCLF-UHFFFAOYSA-N 0 1 397.479 1.466 50 0 GDAAMN C[C@H](CNC(=O)N[C@@H]1CC[N@@H+](C[C@H]2CCCO2)C[C@@H]1C)CN1CCCC1=O ZINC000252487393 570969846 /nfs/dbraw/zinc/96/98/46/570969846.db2.gz WJNLOPCCLUGVDH-XMTFNYHQSA-N 0 1 380.533 1.434 50 0 GDAAMN COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000012759252 571008124 /nfs/dbraw/zinc/00/81/24/571008124.db2.gz VWDDWAPETPERER-INIZCTEOSA-N 0 1 395.456 1.514 50 0 GDAAMN COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000007725851 571023929 /nfs/dbraw/zinc/02/39/29/571023929.db2.gz TVGLMOBEIZDAOO-UHFFFAOYSA-N 0 1 392.433 1.707 50 0 GDAAMN CN1C[C@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1CO ZINC000426661941 529827896 /nfs/dbraw/zinc/82/78/96/529827896.db2.gz CZFNKEUWCTURPS-CABCVRRESA-N 0 1 386.418 1.498 50 0 GDAAMN COCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1 ZINC000045966684 530648260 /nfs/dbraw/zinc/64/82/60/530648260.db2.gz WZWBTFBXXRBOPG-UHFFFAOYSA-N 0 1 398.301 1.360 50 0 GDAAMN NS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCN(Cc3cccs3)C2)cc1 ZINC000670454564 531833063 /nfs/dbraw/zinc/83/30/63/531833063.db2.gz OBBDOPPCLRRQQR-AWEZNQCLSA-N 0 1 379.507 1.790 50 0 GDAAMN C[C@H]1CNCCN1C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 ZINC000126184331 209111495 /nfs/dbraw/zinc/11/14/95/209111495.db2.gz KTCDJHPCCSITGN-NSHDSACASA-N 0 1 375.288 1.184 50 0 GDAAMN CC(=O)NC1(c2noc(CCC(=O)N3CCNC[C@H]3C)n2)CCCCCC1 ZINC000125057676 209110345 /nfs/dbraw/zinc/11/03/45/209110345.db2.gz GBAZKXCUGWXBSW-CQSZACIVSA-N 0 1 377.489 1.508 50 0 GDAAMN CCc1nnsc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000010213413 206373952 /nfs/dbraw/zinc/37/39/52/206373952.db2.gz JEJPGDHJOUNUPT-UHFFFAOYSA-N 0 1 390.450 1.944 50 0 GDAAMN Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CN)ccc12 ZINC000002517180 206419874 /nfs/dbraw/zinc/41/98/74/206419874.db2.gz OXYDLMUFQZNZMD-KRWDZBQOSA-N 0 1 379.416 1.726 50 0 GDAAMN Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 ZINC000017012931 207081375 /nfs/dbraw/zinc/08/13/75/207081375.db2.gz CRIKPUOLCHOCBD-UHFFFAOYSA-N 0 1 379.461 1.501 50 0 GDAAMN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3[nH]nnc1=NN ZINC000019418250 207122512 /nfs/dbraw/zinc/12/25/12/207122512.db2.gz SEVSRBDKHGGDNS-UHFFFAOYSA-N 0 1 387.469 1.608 50 0 GDAAMN Cc1c(C(=O)NCCN2CCN(C)CC2)sc2nc3n(c(=O)c12)CCCC3 ZINC000020489151 207197944 /nfs/dbraw/zinc/19/79/44/207197944.db2.gz WOKYTBMBZUZAGU-UHFFFAOYSA-N 0 1 389.525 1.080 50 0 GDAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)N[C@]21c2ccccc2NC1=O ZINC000020548784 207203642 /nfs/dbraw/zinc/20/36/42/207203642.db2.gz IUCKQEDWYZGDNH-IHSNIMORSA-N 0 1 387.505 1.960 50 0 GDAAMN CCN1CCN(CC(=O)N[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)CC1 ZINC000020598476 207204354 /nfs/dbraw/zinc/20/43/54/207204354.db2.gz HFHHADHRYLKMMF-MRXNPFEDSA-N 0 1 399.461 1.823 50 0 GDAAMN CN(C)CCNC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1 ZINC000021109705 207225822 /nfs/dbraw/zinc/22/58/22/207225822.db2.gz NJXDZEPOLDMDKP-NDEPHWFRSA-N 0 1 399.520 1.590 50 0 GDAAMN COc1ccc(S(=O)(=O)NCCN2CCN(C)CC2)c(Cl)c1Cl ZINC000022934998 207265079 /nfs/dbraw/zinc/26/50/79/207265079.db2.gz WHLUFEALDIDZLK-UHFFFAOYSA-N 0 1 382.313 1.528 50 0 GDAAMN Cc1ccc(-n2ncc(C(=O)NCCN3CCN(C)CC3)c2-n2cccc2)cc1 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