smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C1\C(=O)Nc2ccc(F)cc21 ZINC000004193774 132273138 /nfs/dbraw/zinc/27/31/38/132273138.db2.gz LXMJCKIYNATFMF-ZCXUNETKSA-N 0 0 408.458 2.941 40 10 HFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1 ZINC000013675466 132458732 /nfs/dbraw/zinc/45/87/32/132458732.db2.gz SGKYQVLYLRKLJS-UHFFFAOYSA-N 0 0 419.522 2.898 40 10 HFCBRN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c1OC ZINC000001245921 557251082 /nfs/dbraw/zinc/25/10/82/557251082.db2.gz BTDZCZLVKQNRTP-XNTDXEJSSA-N 0 0 416.480 2.956 40 10 HFCBRN COc1ccc(N2N=C(C)C(=CNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1 ZINC000016160697 558774352 /nfs/dbraw/zinc/77/43/52/558774352.db2.gz YFTQDOCKALDMPF-GDNBJRDFSA-N 0 0 412.362 2.735 40 10 HFCBRN C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347287 558944172 /nfs/dbraw/zinc/94/41/72/558944172.db2.gz OKZHUIUIGIUKAK-ROUUACIJSA-N 0 0 423.561 2.954 40 10 HFCBRN COC(=O)c1[nH]c2ccc(F)cc2c1/C=C1\SC(=S)N(N2CCOCC2)C1=O ZINC000102738494 559152479 /nfs/dbraw/zinc/15/24/79/559152479.db2.gz BFLVYAANGAMBTB-ZROIWOOFSA-N 0 0 421.475 2.542 40 10 HFCBRN CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S ZINC000409134131 560682168 /nfs/dbraw/zinc/68/21/68/560682168.db2.gz MWEJXVQCDXHDNA-BOPFTXTBSA-N 0 0 415.540 2.721 40 10 HFCBRN NC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000409215138 560696786 /nfs/dbraw/zinc/69/67/86/560696786.db2.gz XFIQBPJLQOXNDT-OQLLNIDSSA-N 0 0 415.452 2.865 40 10 HFCBRN O=C1/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC(=S)N1Cc1ccco1 ZINC000208208948 568443602 /nfs/dbraw/zinc/44/36/02/568443602.db2.gz PTLIOWPTKDPNIB-ALRNZDJHSA-N 0 0 413.524 2.762 40 10 HFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000058854869 568699217 /nfs/dbraw/zinc/69/92/17/568699217.db2.gz LVNLOTMFEMAUTL-RCCKNPSSSA-N 0 0 405.454 2.730 40 10 HFCBRN CCOC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000009025058 568939483 /nfs/dbraw/zinc/93/94/83/568939483.db2.gz UREXJWUWWUOUPI-DOMZBBRYSA-N 0 0 422.528 2.600 40 10 HFCBRN O=C1/C(=C/c2ccc3nccnc3c2)SC(=S)N1CCCN1CCOCC1 ZINC000054361152 569072409 /nfs/dbraw/zinc/07/24/09/569072409.db2.gz VCDJJYGZSZCKIL-LGMDPLHJSA-N 0 0 400.529 2.553 40 10 HFCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(O)c(OC)c3)SC2=S)cc1 ZINC000108973484 569361317 /nfs/dbraw/zinc/36/13/17/569361317.db2.gz BICVGSGCDGTQAY-MHWRWJLKSA-N 0 0 416.480 2.956 40 10 HFCBRN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2)C1=O)N1CCOCC1 ZINC000214685209 558263430 /nfs/dbraw/zinc/26/34/30/558263430.db2.gz SOJRDDYXEHODMK-NBVRZTHBSA-N 0 0 415.515 2.572 40 10 HFCBRN COc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)CCC4)CC2)cc1 ZINC000022235429 558470520 /nfs/dbraw/zinc/47/05/20/558470520.db2.gz IGODPPLWRUWDBF-UHFFFAOYSA-N 0 0 403.482 2.919 40 10 HFCBRN CCCN1c2ccccc2/C(=C2/SC(=S)N(CCC(=O)OCC)C2=O)C1=O ZINC000028048191 558690306 /nfs/dbraw/zinc/69/03/06/558690306.db2.gz IGHKNZIWAFRIFX-NXVVXOECSA-N 0 0 404.513 2.968 40 10 HFCBRN O=C(NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000015357009 558735608 /nfs/dbraw/zinc/73/56/08/558735608.db2.gz AYQQKBJKAHZRPH-RIYZIHGNSA-N 0 0 401.425 2.847 40 10 HFCBRN CCOc1ccc(O)c(CN2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1 ZINC000019532566 558912677 /nfs/dbraw/zinc/91/26/77/558912677.db2.gz IMODHYGWKBGNJT-LJQANCHMSA-N 0 0 412.490 2.528 40 10 HFCBRN CCn1nc(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)c2ccccc2c1=O ZINC000019716926 558979198 /nfs/dbraw/zinc/97/91/98/558979198.db2.gz LQYUPWDEARDZAS-INIZCTEOSA-N 0 0 406.486 2.744 40 10 HFCBRN CN1CCCc2cc(CNC(=O)[C@H]3CC[C@H](CNC(=O)[C@H]4CCCO4)CC3)ccc21 ZINC000257229864 558992356 /nfs/dbraw/zinc/99/23/56/558992356.db2.gz FZTRSMIIYBOJRX-SFGWALBWSA-N 0 0 413.562 2.787 40 10 HFCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1Cc1ccccc1F ZINC000408868741 560648767 /nfs/dbraw/zinc/64/87/67/560648767.db2.gz PYOSIWGGQCGMIR-UHFFFAOYSA-N 0 0 404.850 2.993 40 10 HFCBRN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccccc1Br ZINC000408998113 560663385 /nfs/dbraw/zinc/66/33/85/560663385.db2.gz IAOYULPYNCMZKI-UHFFFAOYSA-N 0 0 404.289 2.771 40 10 HFCBRN COCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(C(=O)OC)=C1C ZINC000408999150 560663544 /nfs/dbraw/zinc/66/35/44/560663544.db2.gz SSODLDCKXZFOCM-UVTDQMKNSA-N 0 0 410.264 2.777 40 10 HFCBRN NC(=O)Cn1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21 ZINC000409123843 560680762 /nfs/dbraw/zinc/68/07/62/560680762.db2.gz IKLHZOIFUCUJPW-KHAFMBKQSA-N 0 0 401.513 2.507 40 10 HFCBRN Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C2=O)c1 ZINC000409247514 560701763 /nfs/dbraw/zinc/70/17/63/560701763.db2.gz HWYCMLJBIXLZEP-LDADJPATSA-N 0 0 422.441 2.833 40 10 HFCBRN CCCCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(C)C)cc3)N2N1 ZINC000588225033 560742678 /nfs/dbraw/zinc/74/26/78/560742678.db2.gz INLIERYDHOWGDL-OAQYLSRUSA-N 0 0 421.570 2.819 40 10 HFCBRN CCN(CC)c1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 ZINC000222929389 568531269 /nfs/dbraw/zinc/53/12/69/568531269.db2.gz OFNHEJIDIVPJLE-UHFFFAOYSA-N 0 0 419.547 2.624 40 10 HFCBRN COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1Cl ZINC000223879279 568561728 /nfs/dbraw/zinc/56/17/28/568561728.db2.gz CUMPKWCVWSBVFS-UHFFFAOYSA-N 0 0 424.906 2.646 40 10 HFCBRN CCn1ccc(C(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N(C)c3ccccc3)C2)n1 ZINC000257260387 568792948 /nfs/dbraw/zinc/79/29/48/568792948.db2.gz LCQGTJZSQQJNKB-INIZCTEOSA-N 0 0 406.490 2.923 40 10 HFCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OC)c(O)c3)SC2=S)cc1 ZINC000107701940 569361020 /nfs/dbraw/zinc/36/10/20/569361020.db2.gz HHLCLVLFBUYNAP-MHWRWJLKSA-N 0 0 416.480 2.956 40 10 HFCBRN CN(C)c1ccc(CN(C)Cn2nc3n(c2=S)c2ccccc2c(=O)n3C)cc1 ZINC000012521833 569401690 /nfs/dbraw/zinc/40/16/90/569401690.db2.gz OYJWSXPEIWTPHP-UHFFFAOYSA-N 0 0 408.531 2.873 40 10 HFCBRN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N(CCO)c1ccccc1 ZINC000006138965 557689994 /nfs/dbraw/zinc/68/99/94/557689994.db2.gz ADUVYGLUIPEQDG-RVDMUPIBSA-N 0 0 404.538 2.975 40 10 HFCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1 ZINC000408733669 557797744 /nfs/dbraw/zinc/79/77/44/557797744.db2.gz ZIGWEJOALRKGNU-UHFFFAOYSA-N 0 0 417.284 2.942 40 10 HFCBRN CCc1ccccc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013648340 558557372 /nfs/dbraw/zinc/55/73/72/558557372.db2.gz UJXWGIHWRYPNJY-UHFFFAOYSA-N 0 0 415.559 2.932 40 10 HFCBRN CCn1nc(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)c2ccccc2c1=O ZINC000019716927 558979155 /nfs/dbraw/zinc/97/91/55/558979155.db2.gz LQYUPWDEARDZAS-MRXNPFEDSA-N 0 0 406.486 2.744 40 10 HFCBRN O=C1NC(=S)NC(=O)C1=Cc1ccccc1Cc1ccccc1Br ZINC000408866889 560648464 /nfs/dbraw/zinc/64/84/64/560648464.db2.gz IZXXXEAGDRNFHA-UHFFFAOYSA-N 0 0 401.285 2.954 40 10 HFCBRN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000408993110 560662969 /nfs/dbraw/zinc/66/29/69/560662969.db2.gz CMQLVKAAFLJJNE-UHFFFAOYSA-N 0 0 404.835 2.570 40 10 HFCBRN COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000409011431 560665482 /nfs/dbraw/zinc/66/54/82/560665482.db2.gz NJSAAFFHGSKOTC-UHFFFAOYSA-N 0 0 411.410 2.932 40 10 HFCBRN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCCN1CCOCC1 ZINC000103918244 560735007 /nfs/dbraw/zinc/73/50/07/560735007.db2.gz STYXPFUIQUSLPR-SILNSSARSA-N 0 0 415.494 2.683 40 10 HFCBRN CN(C)c1ccc(CNC(=O)CCn2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1 ZINC000014001257 560837306 /nfs/dbraw/zinc/83/73/06/560837306.db2.gz NRCGSUMCYHZPRI-UHFFFAOYSA-N 0 0 407.449 2.789 40 10 HFCBRN COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1ccccc1 ZINC000017093016 560867578 /nfs/dbraw/zinc/86/75/78/560867578.db2.gz WIDNPWOALUWZAV-QNGOZBTKSA-N 0 0 422.441 2.967 40 10 HFCBRN Cn1c2ccc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)cc2sc1=O ZINC000225677214 568663228 /nfs/dbraw/zinc/66/32/28/568663228.db2.gz HKOCFELBUPLWDR-UHFFFAOYSA-N 0 0 403.529 2.679 40 10 HFCBRN O=C(NN1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S)c1ccccc1O ZINC000054361122 569072329 /nfs/dbraw/zinc/07/23/29/569072329.db2.gz LOKRWZMHWLUHCH-SXGWCWSVSA-N 0 0 408.464 2.882 40 10 HFCBRN CCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccc(OC)cc3)CC1)cn2C ZINC000022237326 132474385 /nfs/dbraw/zinc/47/43/85/132474385.db2.gz ZDFCVAJIIPMRDW-UHFFFAOYSA-N 0 0 421.497 2.908 40 10 HFCBRN CC(C)N1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S ZINC000408571236 557468716 /nfs/dbraw/zinc/46/87/16/557468716.db2.gz AMXUAQBJLRPEDF-WJDWOHSUSA-N 0 0 406.529 2.534 40 10 HFCBRN CCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(OC)c(OC)c3)S2)CC1 ZINC000005598164 557664586 /nfs/dbraw/zinc/66/45/86/557664586.db2.gz CUKKELNXCYIUHX-SFQUDFHCSA-N 0 0 404.488 2.949 40 10 HFCBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)SC1=S ZINC000008821655 557810748 /nfs/dbraw/zinc/81/07/48/557810748.db2.gz CPKQAGOCWDMNRU-NXVVXOECSA-N 0 0 413.455 2.623 40 10 HFCBRN O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000008870223 557812734 /nfs/dbraw/zinc/81/27/34/557812734.db2.gz VYARBZYFZLOWCV-NVNXTCNLSA-N 0 0 413.436 2.954 40 10 HFCBRN COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(Cc2ccccc2Br)c1 ZINC000408871514 560648989 /nfs/dbraw/zinc/64/89/89/560648989.db2.gz GZBMGAOKTKGXRW-UHFFFAOYSA-N 0 0 415.243 2.798 40 10 HFCBRN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCCC3)cc2)C1=O)Nc1ccc(F)cc1 ZINC000408961320 560658168 /nfs/dbraw/zinc/65/81/68/560658168.db2.gz RMOUCLRTVYDXBQ-UYRXBGFRSA-N 0 0 408.433 2.957 40 10 HFCBRN COCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C ZINC000409105639 560678382 /nfs/dbraw/zinc/67/83/82/560678382.db2.gz JZBFGTKWHMPONY-XDHOZWIPSA-N 0 0 410.474 2.591 40 10 HFCBRN CCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1 ZINC000409202041 560693248 /nfs/dbraw/zinc/69/32/48/560693248.db2.gz ODBUKWBMIHMUEK-LGMDPLHJSA-N 0 0 405.520 2.722 40 10 HFCBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O ZINC000409229494 560698555 /nfs/dbraw/zinc/69/85/55/560698555.db2.gz PXYFNGZENJNDEK-UNOMPAQXSA-N 0 0 411.433 2.764 40 10 HFCBRN Cc1cc(C)cc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000010113553 560764265 /nfs/dbraw/zinc/76/42/65/560764265.db2.gz YTVOIASHTZJVDW-UHFFFAOYSA-N 0 0 415.559 2.986 40 10 HFCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017089892 560864819 /nfs/dbraw/zinc/86/48/19/560864819.db2.gz QNMZSAOKIKQUHQ-UHFFFAOYSA-N 0 0 414.487 2.749 40 10 HFCBRN CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057670336 568494524 /nfs/dbraw/zinc/49/45/24/568494524.db2.gz ZIVMYGDFJQXQHK-UXHICEINSA-N 0 0 400.527 2.524 40 10 HFCBRN Cc1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1 ZINC000225956008 568688917 /nfs/dbraw/zinc/68/89/17/568688917.db2.gz BYTXTRLWODSPNN-UHFFFAOYSA-N 0 0 412.563 2.708 40 10 HFCBRN O=C1/C(=C\c2cccc([N+](=O)[O-])c2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000033921086 568698442 /nfs/dbraw/zinc/69/84/42/568698442.db2.gz UPDKHKBGAGMXEM-AQTBWJFISA-N 0 0 423.385 2.579 40 10 HFCBRN O=C1/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC(=S)N1C1CCCC1 ZINC000032118290 526938297 /nfs/dbraw/zinc/93/82/97/526938297.db2.gz ZTSUMHXBMLBMSL-ALRNZDJHSA-N 0 0 401.557 2.912 40 10 HFCBRN CC(C)N1C(=O)/C(=C/c2ccccc2OCC(=O)N2CCOCC2)SC1=S 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CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(F)c1 ZINC000408878675 560649682 /nfs/dbraw/zinc/64/96/82/560649682.db2.gz BHGOBHLMSZCVNI-UHFFFAOYSA-N 0 0 400.431 2.718 40 10 HFCBRN COC(=O)c1ccc(Cl)c(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c1 ZINC000408998174 560663338 /nfs/dbraw/zinc/66/33/38/560663338.db2.gz IGYLFEDKMWRJJG-UHFFFAOYSA-N 0 0 402.790 2.820 40 10 HFCBRN CCCC[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057670471 568494692 /nfs/dbraw/zinc/49/46/92/568494692.db2.gz PQACPFBLDFRJOQ-LEWJYISDSA-N 0 0 414.554 2.914 40 10 HFCBRN CCN(CC)c1ccc(CNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000225581438 568653776 /nfs/dbraw/zinc/65/37/76/568653776.db2.gz HGLBIJPJIIXJTI-UHFFFAOYSA-N 0 0 421.538 2.750 40 10 HFCBRN Cc1ccc(CN(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000225880634 568683147 /nfs/dbraw/zinc/68/31/47/568683147.db2.gz RWGJWCZCNGWVLD-UHFFFAOYSA-N 0 0 415.559 2.673 40 10 HFCBRN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N(CCO)Cc1ccccc1 ZINC000012273932 569400029 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biogenic,in-vitro HFCBRN CCN(CC)c1ccc(CNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 ZINC000225852353 520903526 /nfs/dbraw/zinc/90/35/26/520903526.db2.gz VFNRRAMQOHFPDX-FQEVSTJZSA-N 0 0 403.548 2.782 40 10 HFCBRN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408526504 557288097 /nfs/dbraw/zinc/28/80/97/557288097.db2.gz CGHQCMZOVFCEKA-LGMDPLHJSA-N 0 0 418.501 2.970 40 10 HFCBRN O=C(NN1C(=O)/C(=C/[C@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc(O)c1 ZINC000005375960 557649049 /nfs/dbraw/zinc/64/90/49/557649049.db2.gz UZWWILGFGGBPER-MLJKTZRHSA-N 0 0 411.464 2.517 40 10 HFCBRN CN(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000011859247 558289785 /nfs/dbraw/zinc/28/97/85/558289785.db2.gz XNCQGBUYALYWMM-FRQCXROJSA-N 0 0 407.392 2.857 40 10 HFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1cccc(F)c1 ZINC000013649317 558557875 /nfs/dbraw/zinc/55/78/75/558557875.db2.gz LOTRLSPUTUTPLG-UHFFFAOYSA-N 0 0 419.522 2.898 40 10 HFCBRN Cc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1C 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424.526 2.868 40 10 HFCBRN COc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=S ZINC000409213928 560696194 /nfs/dbraw/zinc/69/61/94/560696194.db2.gz VKGAONTYECNMMR-YBEGLDIGSA-N 0 0 400.481 2.965 40 10 HFCBRN CN(C)c1ccc(/C=C/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 ZINC000409218214 560697783 /nfs/dbraw/zinc/69/77/83/560697783.db2.gz ZHUAEBPPQUSVGW-DPRLKLTMSA-N 0 0 408.433 2.979 40 10 HFCBRN C[C@H](C(=O)NCc1ccc(N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000010113570 560764263 /nfs/dbraw/zinc/76/42/63/560764263.db2.gz CMDOWSHMUXPBNE-QGZVFWFLSA-N 0 0 401.532 2.758 40 10 HFCBRN COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCc1cccs1 ZINC000017089826 560864652 /nfs/dbraw/zinc/86/46/52/560864652.db2.gz CQYSWLQREMEOIY-PDGQHHTCSA-N 0 0 414.443 2.986 40 10 HFCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000059489878 568708101 /nfs/dbraw/zinc/70/81/01/568708101.db2.gz ATBGUEHTULKXKV-UHFFFAOYSA-N 0 0 402.403 2.575 40 10 HFCBRN COC(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1 ZINC000090485762 569040160 /nfs/dbraw/zinc/04/01/60/569040160.db2.gz DVPADAUVHUPBLX-LJQANCHMSA-N 0 0 413.474 2.643 40 10 HFCBRN COc1ccc(N2C(=O)[C@@H]3[C@H]4C=Cc5cc(OC)ccc5N4[C@H](C(C)=O)[C@H]3C2=O)cc1 ZINC000008992997 569391195 /nfs/dbraw/zinc/39/11/95/569391195.db2.gz BMVXYLWZOGBKRZ-YUMYIRISSA-N 0 0 418.449 2.683 40 10 HFCBRN COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 ZINC000020249070 524434907 /nfs/dbraw/zinc/43/49/07/524434907.db2.gz RBGNNKQRFMJPBM-IBGZPJMESA-N 0 0 417.868 2.942 40 10 HFCBRN COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(NS(C)(=O)=O)c3)CC2)cc1 ZINC000061342487 558945108 /nfs/dbraw/zinc/94/51/08/558945108.db2.gz HOAOVUMWRUTCHB-UHFFFAOYSA-N 0 0 423.922 2.683 40 10 HFCBRN C[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1ccc(N2CCOCC2)cc1 ZINC000019661773 558952909 /nfs/dbraw/zinc/95/29/09/558952909.db2.gz SSGSDMSGKQJDAF-KRWDZBQOSA-N 0 0 406.486 2.501 40 10 HFCBRN CC1=C2[C@@H](CCS2(=O)=O)[C@]2([S@@](=O)C(C)C)C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000005825933 560627547 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CCCCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(C)C)cc3)N2N1 ZINC000588225032 560742675 /nfs/dbraw/zinc/74/26/75/560742675.db2.gz INLIERYDHOWGDL-NRFANRHFSA-N 0 0 421.570 2.819 40 10 HFCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)N1CCCCC1 ZINC000106756295 560746055 /nfs/dbraw/zinc/74/60/55/560746055.db2.gz MKHZTEFEQOWNSK-JXAWBTAJSA-N 0 0 415.515 2.572 40 10 HFCBRN Cc1cccc(C)c1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000010113564 560764303 /nfs/dbraw/zinc/76/43/03/560764303.db2.gz MJKRFPFTLIWLOZ-UHFFFAOYSA-N 0 0 415.559 2.986 40 10 HFCBRN COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1 ZINC000102734951 560822710 /nfs/dbraw/zinc/82/27/10/560822710.db2.gz KSWLGYANYAPQKQ-HXBSJJRASA-N 0 0 411.487 2.717 40 10 HFCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 ZINC000224540284 568584103 /nfs/dbraw/zinc/58/41/03/568584103.db2.gz ZCXNNMPYDFREEP-UHFFFAOYSA-N 0 0 418.563 2.705 40 10 HFCBRN COc1ccc(N2CCN(C(=O)Cn3ccc(=O)c4c(C)cc(C)cc43)CC2)cc1 ZINC000225757105 568671534 /nfs/dbraw/zinc/67/15/34/568671534.db2.gz VNQLXDPFDSXJBA-UHFFFAOYSA-N 0 0 405.498 2.976 40 10 HFCBRN CNS(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)c1 ZINC000260888557 568742660 /nfs/dbraw/zinc/74/26/60/568742660.db2.gz BJSBEOJPZKLIQK-INIZCTEOSA-N 0 0 401.532 2.761 40 10 HFCBRN C[C@]12CC[C@@H]3c4c(-n5cnc(N)c6ncnc5-6)cc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000103569039 569048838 /nfs/dbraw/zinc/04/88/38/569048838.db2.gz LWOXXVDIEGNZNP-GXPADDFNSA-N 0 0 421.501 2.978 40 10 in-vitro HFCBRN O=C(CSCc1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000013648048 132458556 /nfs/dbraw/zinc/45/85/56/132458556.db2.gz IFCCXCSBWNUKAH-UHFFFAOYSA-N 0 0 401.488 2.981 40 10 HFCBRN CCc1nn2c(C=C3C(=O)NC(=S)NC3=O)c(-c3ccc(Cl)cc3)nc2s1 ZINC000041077962 522703920 /nfs/dbraw/zinc/70/39/20/522703920.db2.gz BYTAGXHIOWPMDO-UHFFFAOYSA-N 0 0 417.903 2.588 40 10 HFCBRN CCNc1nc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2c(NCC)n1 ZINC000000624266 557020880 /nfs/dbraw/zinc/02/08/80/557020880.db2.gz PZNSJTDFTYHCIB-UHFFFAOYSA-N 0 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560649903 /nfs/dbraw/zinc/64/99/03/560649903.db2.gz LBDGMNZDLGWNPS-UHFFFAOYSA-N 0 0 402.859 2.842 40 10 HFCBRN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c1 ZINC000408910966 560653269 /nfs/dbraw/zinc/65/32/69/560653269.db2.gz MIUVIVVJCLREIV-GZTJUZNOSA-N 0 0 411.483 2.527 40 10 HFCBRN COCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=O ZINC000409017875 560666017 /nfs/dbraw/zinc/66/60/17/560666017.db2.gz GHKRZSGNCBCLKV-LGMDPLHJSA-N 0 0 410.426 2.729 40 10 HFCBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2C)C1=O ZINC000409067064 560672413 /nfs/dbraw/zinc/67/24/13/560672413.db2.gz NQAZHHUELUWAKG-IQGJIOQQSA-N 0 0 404.488 2.820 40 10 HFCBRN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c(F)c2)C1=O ZINC000409135975 560682365 /nfs/dbraw/zinc/68/23/65/560682365.db2.gz VLMWNQYZWBTFFD-MHWRWJLKSA-N 0 0 408.451 2.650 40 10 HFCBRN NC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000409201615 560693008 /nfs/dbraw/zinc/69/30/08/560693008.db2.gz NALLYEJLFYTTAW-APSNUPSMSA-N 0 0 414.464 2.685 40 10 HFCBRN NC(=O)COc1ccccc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409332451 560710546 /nfs/dbraw/zinc/71/05/46/560710546.db2.gz RPYMONWDBYLWEI-DHDCSXOGSA-N 0 0 415.452 2.865 40 10 HFCBRN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1O ZINC000409351181 560713789 /nfs/dbraw/zinc/71/37/89/560713789.db2.gz ZXWUFHHVPGBBTQ-UITAMQMPSA-N 0 0 407.254 2.836 40 10 HFCBRN CN([C@H](C(=O)NCc1ccc(N2CCCC2)cc1)c1ccccc1)S(C)(=O)=O ZINC000260793372 568739403 /nfs/dbraw/zinc/73/94/03/568739403.db2.gz IXMWRQVVOIRSTP-FQEVSTJZSA-N 0 0 401.532 2.536 40 10 HFCBRN CCOC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000009025053 568939556 /nfs/dbraw/zinc/93/95/56/568939556.db2.gz UREXJWUWWUOUPI-WFASDCNBSA-N 0 0 422.528 2.600 40 10 HFCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)o1 ZINC000006714568 569360063 /nfs/dbraw/zinc/36/00/63/569360063.db2.gz HYNAJWZFXZLCNX-WJDWOHSUSA-N 0 0 413.405 2.898 40 10 HFCBRN 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