smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CNC=C2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1 ZINC000002263592 132250644 /nfs/dbraw/zinc/25/06/44/132250644.db2.gz YBIKBWZZJLAYLU-XDHOZWIPSA-N 0 1 425.510 2.742 50 10 IFCAMN CCN(CCO)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000009312880 132313428 /nfs/dbraw/zinc/31/34/28/132313428.db2.gz MLLPXZJKJMRAEO-DTQAZKPQSA-N 0 1 428.489 2.799 50 10 IFCAMN CC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)[nH]c2ccccc21 ZINC000009209769 534457101 /nfs/dbraw/zinc/45/71/01/534457101.db2.gz RMIIUIAESFMXBW-AQTBWJFISA-N 0 1 446.532 2.986 50 10 IFCAMN CN1CCN([C@@H](CNC(=O)COc2ccccc2F)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734878 523917630 /nfs/dbraw/zinc/91/76/30/523917630.db2.gz GIDWJTJNSPLATA-QHCPKHFHSA-N 0 1 440.563 2.692 50 10 IFCAMN CCc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022735782 524014860 /nfs/dbraw/zinc/01/48/60/524014860.db2.gz STFUDUOYJCDYJC-XMMPIXPASA-N 0 1 442.629 2.508 50 10 IFCAMN COc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1OC ZINC000022418635 526190866 /nfs/dbraw/zinc/19/08/66/526190866.db2.gz MLVXNWINPSTVMB-OAQYLSRUSA-N 0 1 441.576 2.880 50 10 IFCAMN CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCN(C)CC2)cc1 ZINC000022937851 556506844 /nfs/dbraw/zinc/50/68/44/556506844.db2.gz SEGJWZKNURQOTB-JOCHJYFZSA-N 0 1 434.540 2.578 50 10 IFCAMN Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(C)c1 ZINC000023080582 556997968 /nfs/dbraw/zinc/99/79/68/556997968.db2.gz LRRMORXQIKKQAC-HSZRJFAPSA-N 0 1 444.645 2.945 50 10 IFCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)s2)N2CCN(C)CC2)cc1 ZINC000023080621 556997991 /nfs/dbraw/zinc/99/79/91/556997991.db2.gz FUUGJOYMVLXLOE-KRWDZBQOSA-N 0 1 443.038 2.735 50 10 IFCAMN C[C@@H]1CCc2cc(F)ccc2N1/C=C1/C(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000098086676 557122360 /nfs/dbraw/zinc/12/23/60/557122360.db2.gz CJGJCCVNKMTFID-GPLLRDDGSA-N 0 1 437.427 2.858 50 10 IFCAMN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000096699264 557204494 /nfs/dbraw/zinc/20/44/94/557204494.db2.gz FQXJCSPLPHEHCQ-MHWRWJLKSA-N 0 1 428.416 2.556 50 10 IFCAMN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000000854769 557831173 /nfs/dbraw/zinc/83/11/73/557831173.db2.gz FMJSHZYQFWYKTG-AQTBWJFISA-N 0 1 428.286 2.747 50 10 IFCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c(OC)c1 ZINC000008798879 569476496 /nfs/dbraw/zinc/47/64/96/569476496.db2.gz BHZVSBQHBMIXTD-HXUWFJFHSA-N 0 1 433.574 2.667 50 10 IFCAMN COc1ccc(N2CCN(CCCNC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)cc1 ZINC000039983340 569482260 /nfs/dbraw/zinc/48/22/60/569482260.db2.gz YOWFCEGXNVDIKX-UHFFFAOYSA-N 0 1 441.532 2.612 50 10 IFCAMN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008964210 569491215 /nfs/dbraw/zinc/49/12/15/569491215.db2.gz RFNMCYJMZPHYQQ-HSZRJFAPSA-N 0 1 449.555 2.529 50 10 IFCAMN C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(N(C)C)cc1 ZINC000009468947 569538747 /nfs/dbraw/zinc/53/87/47/569538747.db2.gz SQIZNYXGIUYTBD-GOSISDBHSA-N 0 1 444.601 2.996 50 10 IFCAMN COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009816113 569569191 /nfs/dbraw/zinc/56/91/91/569569191.db2.gz HEJXJVKDZHQQQE-UHFFFAOYSA-N 0 1 443.411 2.584 50 10 IFCAMN CCOc1ccc(N2C(=O)/C(=C\c3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1 ZINC000008400747 132281441 /nfs/dbraw/zinc/28/14/41/132281441.db2.gz HRUPYIXJNYIOQT-NVNXTCNLSA-N 0 1 426.450 2.654 50 10 IFCAMN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000009135499 132306277 /nfs/dbraw/zinc/30/62/77/132306277.db2.gz KFFVCHVBYJYZGO-QHCPKHFHSA-N 0 1 436.556 2.969 50 10 IFCAMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccccc3OC)C1=O)OCO2 ZINC000009323209 132313740 /nfs/dbraw/zinc/31/37/40/132313740.db2.gz LIECAHXHRRSEFF-JYRVWZFOSA-N 0 1 426.450 2.654 50 10 IFCAMN COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000011119483 132337348 /nfs/dbraw/zinc/33/73/48/132337348.db2.gz MWKSXXGTRVUAEH-UHFFFAOYSA-N 0 1 439.541 2.930 50 10 IFCAMN COc1ccccc1N1C(=O)C(=CNNC(=S)Nc2ccccc2)C(=O)NC1=S ZINC000013687967 132353583 /nfs/dbraw/zinc/35/35/83/132353583.db2.gz AHAXSLSJKQQLLH-ACCUITESSA-N 0 1 427.511 2.658 50 10 IFCAMN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000009259406 535689371 /nfs/dbraw/zinc/68/93/71/535689371.db2.gz IIEXKAZWURRLGX-BOPFTXTBSA-N 0 1 428.441 2.599 50 10 IFCAMN O=C1NC(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1 ZINC000009259574 556267768 /nfs/dbraw/zinc/26/77/68/556267768.db2.gz KIFBFMQCRFFKLE-UHFFFAOYSA-N 0 1 446.213 2.686 50 10 IFCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000023080630 556998140 /nfs/dbraw/zinc/99/81/40/556998140.db2.gz ZRUQRGRQCWHFGK-OAQYLSRUSA-N 0 1 437.009 2.673 50 10 IFCAMN CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000048356387 557073232 /nfs/dbraw/zinc/07/32/32/557073232.db2.gz ALFWNHGYEQPIAJ-SFHVURJKSA-N 0 1 444.601 2.616 50 10 IFCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC3=CCCCC3)C2=O)cc1OC ZINC000101035256 557214890 /nfs/dbraw/zinc/21/48/90/557214890.db2.gz LWOMOJXTYIMZHB-OBGWFSINSA-N 0 1 427.501 2.689 50 10 IFCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC3=CCCCC3)C2=O)cc1OC ZINC000006092010 568824239 /nfs/dbraw/zinc/82/42/39/568824239.db2.gz LWOMOJXTYIMZHB-SDXDJHTJSA-N 0 1 427.501 2.689 50 10 IFCAMN COc1ccc(N2CCN(C(=O)CCN3CCc4cc(OC)c(OC)cc4C3)CC2)cc1 ZINC000096231312 569387496 /nfs/dbraw/zinc/38/74/96/569387496.db2.gz VSJMQCYCRJMRAC-UHFFFAOYSA-N 0 1 439.556 2.809 50 10 IFCAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000002999275 569435052 /nfs/dbraw/zinc/43/50/52/569435052.db2.gz ROPBWQPNQFXNSW-GDNBJRDFSA-N 0 1 444.285 2.763 50 10 IFCAMN CN1CCc2cc([C@H](CNC(=O)NCCCc3ccccc3)N3CCN(C)CC3)ccc21 ZINC000038517979 569463122 /nfs/dbraw/zinc/46/31/22/569463122.db2.gz RGWMQWUOOHCVJN-VWLOTQADSA-N 0 1 435.616 2.899 50 10 IFCAMN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000008798769 569476416 /nfs/dbraw/zinc/47/64/16/569476416.db2.gz BOGKMINHEPEXFA-JOCHJYFZSA-N 0 1 430.574 2.609 50 10 IFCAMN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000010188283 569578882 /nfs/dbraw/zinc/57/88/82/569578882.db2.gz LXXZHBHTMOIKRR-JOCHJYFZSA-N 0 1 437.544 2.603 50 10 IFCAMN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000002796100 132257135 /nfs/dbraw/zinc/25/71/35/132257135.db2.gz FMJSHZYQFWYKTG-QGOAFFKASA-N 0 1 428.286 2.747 50 10 IFCAMN CCN(CCO)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000009461962 132318224 /nfs/dbraw/zinc/31/82/24/132318224.db2.gz OVRNYYWIUBDLND-DTQAZKPQSA-N 0 1 444.944 2.902 50 10 IFCAMN COc1ccc(N2CCN(CCCNC(=O)C3=Cc4cc(OC)ccc4OC3)CC2)cc1 ZINC000021095430 524423248 /nfs/dbraw/zinc/42/32/48/524423248.db2.gz SZMRFWGMXLGFMU-UHFFFAOYSA-N 0 1 437.540 2.808 50 10 IFCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000009135528 536397459 /nfs/dbraw/zinc/39/74/59/536397459.db2.gz ZRWVWYUIQJBMPF-QHCPKHFHSA-N 0 1 438.547 2.778 50 10 IFCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 ZINC000009919386 536697218 /nfs/dbraw/zinc/69/72/18/536697218.db2.gz MWATVUHPDABETR-UHFFFAOYSA-N 0 1 436.556 2.764 50 10 IFCAMN COc1ccc(CN2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1 ZINC000001197302 555677367 /nfs/dbraw/zinc/67/73/67/555677367.db2.gz RPVQICGYZWBTJY-MKMNVTDBSA-N 0 1 425.353 2.834 50 10 IFCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1OC ZINC000013774307 556306987 /nfs/dbraw/zinc/30/69/87/556306987.db2.gz JKOJUUGCBOAGBC-FOWTUZBSSA-N 0 1 428.416 2.556 50 10 IFCAMN CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O ZINC000015658662 556541292 /nfs/dbraw/zinc/54/12/92/556541292.db2.gz UMCVUTYZEQPCDP-GDNBJRDFSA-N 0 1 431.246 2.885 50 10 IFCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(I)c1 ZINC000015836407 556555581 /nfs/dbraw/zinc/55/55/81/556555581.db2.gz SFBYPVUDAQAASF-OVCLIPMQSA-N 0 1 449.248 2.790 50 10 IFCAMN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N2CCN(C)CC2)cc1 ZINC000023080548 556997899 /nfs/dbraw/zinc/99/78/99/556997899.db2.gz BGTOMWUDQAFNHS-QGZVFWFLSA-N 0 1 435.366 2.827 50 10 IFCAMN COc1ccc2c3c(n(CCCN4CCN(C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604403897 557246376 /nfs/dbraw/zinc/24/63/76/557246376.db2.gz COWLQUSZASUNMZ-UHFFFAOYSA-N 0 1 447.535 2.868 50 10 IFCAMN CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3O)=NN2)cc1 ZINC000101762806 557297534 /nfs/dbraw/zinc/29/75/34/557297534.db2.gz NPNFSJSSSKIUDI-KRWDZBQOSA-N 0 1 449.511 2.525 50 10 IFCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000001032032 568653647 /nfs/dbraw/zinc/65/36/47/568653647.db2.gz HTKRAUNYCJTFII-UHFFFAOYSA-N 0 1 436.754 2.595 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CCCCC3)ccc21 ZINC000013007966 569306438 /nfs/dbraw/zinc/30/64/38/569306438.db2.gz PMRSUVFBYXVOGY-OAQYLSRUSA-N 0 1 426.586 2.700 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000013007913 569306492 /nfs/dbraw/zinc/30/64/92/569306492.db2.gz ACNPRMRWZDYFHV-HSZRJFAPSA-N 0 1 438.547 2.778 50 10 IFCAMN COc1ccc(N2CCN(CCCNC(=O)C3=C(C)C(=O)OC34CCCCC4)CC2)cc1 ZINC000020279346 569358655 /nfs/dbraw/zinc/35/86/55/569358655.db2.gz RPWAHLULXCPQMM-UHFFFAOYSA-N 0 1 441.572 2.900 50 10 IFCAMN COc1ccc(N2CCN(c3nc(C(=O)NCCN4CCCCC4)cs3)CC2)cc1 ZINC000096386307 569398430 /nfs/dbraw/zinc/39/84/30/569398430.db2.gz DWMIHZJGMGXYPO-UHFFFAOYSA-N 0 1 429.590 2.694 50 10 IFCAMN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCCC3)ccc21 ZINC000008801009 569476484 /nfs/dbraw/zinc/47/64/84/569476484.db2.gz WRMBYKGYUFAZCV-NRFANRHFSA-N 0 1 443.569 2.566 50 10 IFCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC ZINC000008800943 569476498 /nfs/dbraw/zinc/47/64/98/569476498.db2.gz ZODNWOTVIHZNBW-NRFANRHFSA-N 0 1 445.585 2.812 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCCC3)ccc21 ZINC000008964035 569491179 /nfs/dbraw/zinc/49/11/79/569491179.db2.gz FWABTVPQCUYVLR-JOCHJYFZSA-N 0 1 440.975 2.902 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)Nc3ccc4c(c3)OCO4)N3CCN(C)CC3)ccc21 ZINC000035597258 523997983 /nfs/dbraw/zinc/99/79/83/523997983.db2.gz RMVLUPJKPRSZLO-OAQYLSRUSA-N 0 1 437.544 2.518 50 10 IFCAMN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)N3CCN(C)CC3)ccc21 ZINC000022735814 523998188 /nfs/dbraw/zinc/99/81/88/523998188.db2.gz HMOSTTGCHSKSEY-JOCHJYFZSA-N 0 1 449.020 2.599 50 10 IFCAMN CN1CCc2cc([C@H](CNC(=O)c3ccc(Br)o3)N3CCN(C)CC3)ccc21 ZINC000022733713 523999238 /nfs/dbraw/zinc/99/92/38/523999238.db2.gz UPSPHFSPUSYKQM-SFHVURJKSA-N 0 1 447.377 2.753 50 10 IFCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)NC2=S)cc1 ZINC000001197711 536658083 /nfs/dbraw/zinc/65/80/83/536658083.db2.gz SUBHBOXPYJUTGS-RVDMUPIBSA-N 0 1 428.466 2.552 50 10 IFCAMN COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135737 537079265 /nfs/dbraw/zinc/07/92/65/537079265.db2.gz MQTGHNVYYFTPDV-JOCHJYFZSA-N 0 1 436.556 2.969 50 10 IFCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCCCC2)cc1 ZINC000011907213 556374019 /nfs/dbraw/zinc/37/40/19/556374019.db2.gz IDOFQPRNASJGTP-FQEVSTJZSA-N 0 1 431.558 2.987 50 10 IFCAMN CN(C)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCN(C)CC2)cc1 ZINC000022937849 556506903 /nfs/dbraw/zinc/50/69/03/556506903.db2.gz SEGJWZKNURQOTB-QFIPXVFZSA-N 0 1 434.540 2.578 50 10 IFCAMN COc1ccc(N2CCN(CCNc3cc(C)nc4nc(-c5ccco5)nn43)CC2)cc1 ZINC000015780341 556551426 /nfs/dbraw/zinc/55/14/26/556551426.db2.gz RHGTTXZNLANYEH-UHFFFAOYSA-N 0 1 433.516 2.935 50 10 IFCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1 ZINC000005341064 556766903 /nfs/dbraw/zinc/76/69/03/556766903.db2.gz BIMLCIVVAOJLGO-FQEVSTJZSA-N 0 1 425.489 2.553 50 10 IFCAMN COc1ccc(N2CCN(CCCNC(=O)Nc3cnc4c(c3)c(C)nn4C)CC2)cc1 ZINC000048262205 557049968 /nfs/dbraw/zinc/04/99/68/557049968.db2.gz BCNODCSNTPWMSG-UHFFFAOYSA-N 0 1 437.548 2.619 50 10 IFCAMN 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ZINC000002977950 569433646 /nfs/dbraw/zinc/43/36/46/569433646.db2.gz AVKAMQQAQPABIL-UHFFFAOYSA-N 0 1 446.843 2.564 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CCCC3)ccc21 ZINC000008964175 569491139 /nfs/dbraw/zinc/49/11/39/569491139.db2.gz MISFBMFWYLADIM-JOCHJYFZSA-N 0 1 440.975 2.902 50 10 IFCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CCCC3)ccc21 ZINC000008964114 569491199 /nfs/dbraw/zinc/49/11/99/569491199.db2.gz WMGSOHSIUFNLAP-NRFANRHFSA-N 0 1 428.483 2.849 50 10 IFCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009246223 569515446 /nfs/dbraw/zinc/51/54/46/569515446.db2.gz SJSUJFOIYKFDJG-UHFFFAOYSA-N 0 1 430.844 2.864 50 10 IFCAMN COc1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000009434694 569534762 /nfs/dbraw/zinc/53/47/62/569534762.db2.gz LODNALOKXZIXBN-UHFFFAOYSA-N 0 1 446.843 2.564 50 10 IFCAMN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000010188282 569578845 /nfs/dbraw/zinc/57/88/45/569578845.db2.gz 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ZINC000008964179 569491173 /nfs/dbraw/zinc/49/11/73/569491173.db2.gz WIRWRMDTAMYVPT-QFIPXVFZSA-N 0 1 436.556 2.969 50 10 IFCAMN COc1ccccc1N1C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C(=O)NC1=S ZINC000008974639 569492900 /nfs/dbraw/zinc/49/29/00/569492900.db2.gz HJMARDKJRNRNCR-WAIALKQBSA-N 0 1 437.525 2.865 50 10 IFCAMN CCOc1ccc(N2C(=O)/C(=C/c3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1 ZINC000000686521 132229212 /nfs/dbraw/zinc/22/92/12/132229212.db2.gz HRUPYIXJNYIOQT-OVCLIPMQSA-N 0 1 426.450 2.654 50 10 IFCAMN COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)NC1=S ZINC000009933814 132331995 /nfs/dbraw/zinc/33/19/95/132331995.db2.gz BPTMBNHBNXVAIA-DHZHZOJOSA-N 0 1 433.283 2.995 50 10 IFCAMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1O ZINC000012418324 521962945 /nfs/dbraw/zinc/96/29/45/521962945.db2.gz SYFJVFSUVUIZPZ-AWNIVKPZSA-N 0 1 449.232 2.964 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)N3CCN(C)CC3)ccc21 ZINC000022733716 523998148 /nfs/dbraw/zinc/99/81/48/523998148.db2.gz UPSPHFSPUSYKQM-GOSISDBHSA-N 0 1 447.377 2.753 50 10 IFCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)cc1 ZINC000009264491 536658025 /nfs/dbraw/zinc/65/80/25/536658025.db2.gz GOAGNOQESUPBIE-SFQUDFHCSA-N 0 1 441.484 2.502 50 10 IFCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002053312 555729548 /nfs/dbraw/zinc/72/95/48/555729548.db2.gz RRSWWQRVMFTVFT-UHFFFAOYSA-N 0 1 428.313 2.894 50 10 IFCAMN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1O ZINC000008456889 556186272 /nfs/dbraw/zinc/18/62/72/556186272.db2.gz XLOIOOQMHWXDSJ-BOPFTXTBSA-N 0 1 436.855 2.999 50 10 IFCAMN CC(=O)NCCc1c(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)[nH]c2ccccc21 ZINC000013748138 556298397 /nfs/dbraw/zinc/29/83/97/556298397.db2.gz INBMXMMAYFCFMA-CPNJWEJPSA-N 0 1 430.464 2.713 50 10 IFCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N2CCCC2)cc1 ZINC000004330789 556339487 /nfs/dbraw/zinc/33/94/87/556339487.db2.gz RJLPAATVHKSPPK-FQEVSTJZSA-N 0 1 425.489 2.553 50 10 IFCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCCCC2)cc1 ZINC000011907211 556373946 /nfs/dbraw/zinc/37/39/46/556373946.db2.gz IDOFQPRNASJGTP-HXUWFJFHSA-N 0 1 431.558 2.987 50 10 IFCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1 ZINC000005341062 556766554 /nfs/dbraw/zinc/76/65/54/556766554.db2.gz BIMLCIVVAOJLGO-HXUWFJFHSA-N 0 1 425.489 2.553 50 10 IFCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000023080632 556998153 /nfs/dbraw/zinc/99/81/53/556998153.db2.gz ZRUQRGRQCWHFGK-NRFANRHFSA-N 0 1 437.009 2.673 50 10 IFCAMN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000000665138 557130800 /nfs/dbraw/zinc/13/08/00/557130800.db2.gz PMHPGNOXWIANKI-UNOMPAQXSA-N 0 1 431.448 2.866 50 10 IFCAMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1O ZINC000100925618 557202376 /nfs/dbraw/zinc/20/23/76/557202376.db2.gz NZTOEABWPWBTBO-BOPFTXTBSA-N 0 1 436.855 2.999 50 10 IFCAMN CCC(=O)N[C@@H](Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(Cl)(Cl)Cl ZINC000026967539 557252821 /nfs/dbraw/zinc/25/28/21/557252821.db2.gz RIKRVPOIQODLEQ-AWEZNQCLSA-N 0 1 434.663 2.878 50 10 IFCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000101141466 557262092 /nfs/dbraw/zinc/26/20/92/557262092.db2.gz RMIWZYOXWZLPNP-QNGOZBTKSA-N 0 1 440.525 2.734 50 10 IFCAMN CCOC(=O)c1c(C)oc2ncnc(NCCN3CCN(c4ccc(OC)cc4)CC3)c21 ZINC000015727222 568812731 /nfs/dbraw/zinc/81/27/31/568812731.db2.gz WUSWOCFOGOVDNQ-UHFFFAOYSA-N 0 1 439.516 2.951 50 10 IFCAMN CN(C)C(=O)c1cc2c(s1)CC[C@@H](C(=O)NCc1ccc(N3CCN(C)CC3)cc1)C2 ZINC000065273108 569129265 /nfs/dbraw/zinc/12/92/65/569129265.db2.gz QJNLXTYRGIWYAQ-GOSISDBHSA-N 0 1 440.613 2.623 50 10 IFCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000013007915 569306458 /nfs/dbraw/zinc/30/64/58/569306458.db2.gz ACNPRMRWZDYFHV-QHCPKHFHSA-N 0 1 438.547 2.778 50 10 IFCAMN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCCC3)ccc21 ZINC000008801008 569476457 /nfs/dbraw/zinc/47/64/57/569476457.db2.gz WRMBYKGYUFAZCV-OAQYLSRUSA-N 0 1 443.569 2.566 50 10 IFCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000009434566 569534784 /nfs/dbraw/zinc/53/47/84/569534784.db2.gz WGLIIGFNTHSRRE-UHFFFAOYSA-N 0 1 449.232 2.925 50 10 IFCAMN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(N(C)C)cc1 ZINC000009468945 569538758 /nfs/dbraw/zinc/53/87/58/569538758.db2.gz SQIZNYXGIUYTBD-SFHVURJKSA-N 0 1 444.601 2.996 50 10 IFCAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)no1 ZINC000009138088 132226978 /nfs/dbraw/zinc/22/69/78/132226978.db2.gz UBELLZMGAJNZQF-FQEVSTJZSA-N 0 1 425.533 2.647 50 10 IFCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCCC3)ccc21 ZINC000009135667 132227363 /nfs/dbraw/zinc/22/73/63/132227363.db2.gz SWSDAEMVHKELIK-XMMPIXPASA-N 0 1 434.584 2.681 50 10 IFCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000009135527 132227398 /nfs/dbraw/zinc/22/73/98/132227398.db2.gz 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CCOC(=O)c1[nH]c(C)c(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)c1C ZINC000009252062 132311176 /nfs/dbraw/zinc/31/11/76/132311176.db2.gz OABGEEANACQDTI-UHFFFAOYSA-N 0 1 442.560 2.759 50 10 IFCAMN COc1ccccc1N1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)NC1=S ZINC000009323537 132313853 /nfs/dbraw/zinc/31/38/53/132313853.db2.gz BPTMBNHBNXVAIA-FLIBITNWSA-N 0 1 433.283 2.995 50 10 IFCAMN COC(=O)c1cc2ccccc2c(CN2CCN(Cc3nnc4n3CCCCC4)CC2)c1O ZINC000022807578 521920528 /nfs/dbraw/zinc/92/05/28/521920528.db2.gz JFVLMNVZBLROSF-UHFFFAOYSA-N 0 1 449.555 2.968 50 10 IFCAMN CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCN(C)CC3)ccc21 ZINC000022733699 523998333 /nfs/dbraw/zinc/99/83/33/523998333.db2.gz TWSUQZYMXDBQBY-HSZRJFAPSA-N 0 1 446.551 2.504 50 10 IFCAMN CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022735785 524014090 /nfs/dbraw/zinc/01/40/90/524014090.db2.gz STFUDUOYJCDYJC-DEOSSOPVSA-N 0 1 442.629 2.508 50 10 IFCAMN Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022589520 524192822 /nfs/dbraw/zinc/19/28/22/524192822.db2.gz KNJDYJZBVNCTMZ-QFIPXVFZSA-N 0 1 430.618 2.636 50 10 IFCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000004330820 556339351 /nfs/dbraw/zinc/33/93/51/556339351.db2.gz RQCPURVCMWGSLI-HXUWFJFHSA-N 0 1 425.489 2.553 50 10 IFCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1C ZINC000006858417 556579273 /nfs/dbraw/zinc/57/92/73/556579273.db2.gz FQWZRCKBUMWJMY-ODLFYWEKSA-N 0 1 427.416 2.908 50 10 IFCAMN CCOc1cccc(CN2CCN(Cc3cc(OC)cc(OC)c3)[C@H](CCO)C2)c1O ZINC000039531091 556629603 /nfs/dbraw/zinc/62/96/03/556629603.db2.gz TWDUUARSIQBDEH-HXUWFJFHSA-N 0 1 430.545 2.877 50 10 IFCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCCC2)cc1 ZINC000005340666 556766601 /nfs/dbraw/zinc/76/66/01/556766601.db2.gz VNVTYFWYPCNWHB-NRFANRHFSA-N 0 1 428.964 2.976 50 10 IFCAMN CCC(=O)N[C@H](Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(Cl)(Cl)Cl ZINC000026967548 557253232 /nfs/dbraw/zinc/25/32/32/557253232.db2.gz 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562969292 /nfs/dbraw/zinc/96/92/92/562969292.db2.gz JWIFWYLWZFWNFW-XDJHFCHBSA-N 0 1 445.479 2.942 50 10 aggregator IFCAMN Cc1ccc(-c2nc(Cn3cc(C=C4C(=O)NC(=O)NC4=O)c4ccccc43)no2)cc1 ZINC000001088458 568658219 /nfs/dbraw/zinc/65/82/19/568658219.db2.gz YLNHDAYSPCPVAE-UHFFFAOYSA-N 0 1 427.420 2.797 50 10 IFCAMN CN(C)C(=O)c1cc2c(s1)CC[C@H](C(=O)NCc1ccc(N3CCN(C)CC3)cc1)C2 ZINC000065273109 569129228 /nfs/dbraw/zinc/12/92/28/569129228.db2.gz QJNLXTYRGIWYAQ-SFHVURJKSA-N 0 1 440.613 2.623 50 10 IFCAMN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OC ZINC000010188290 569578838 /nfs/dbraw/zinc/57/88/38/569578838.db2.gz DLHBESYBTKFBRN-HXUWFJFHSA-N 0 1 440.544 2.662 50 10 IFCAMN COc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=S)c1 ZINC000001444047 132245626 /nfs/dbraw/zinc/24/56/26/132245626.db2.gz BDWUQGKIHDCJOA-OVCLIPMQSA-N 0 1 428.466 2.552 50 10 IFCAMN CCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000006266667 132276942 /nfs/dbraw/zinc/27/69/42/132276942.db2.gz 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