smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccccc1OC(C)C ZINC000005716006 204148637 /nfs/dbraw/zinc/14/86/37/204148637.db2.gz ORLYBPDTHBFSLU-PDGQHHTCSA-N 0 0 399.472 2.927 10 10 GFCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000176605694 655251065 /nfs/dbraw/zinc/25/10/65/655251065.db2.gz OLTAQAMQLQMKTN-CYBMUJFWSA-N 0 0 394.273 2.813 10 10 GFCERN Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000039723632 205043667 /nfs/dbraw/zinc/04/36/67/205043667.db2.gz SAFKFPKKKVROME-NTUHNPAUSA-N 0 0 388.518 2.902 10 10 GFCERN CN(C)c1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1 ZINC000041084814 206195307 /nfs/dbraw/zinc/19/53/07/206195307.db2.gz KNIJMGVBHXSHRQ-BRHIJAEZSA-N 0 0 382.493 2.815 10 10 GFCERN CC(=O)Oc1ccc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1 ZINC000041076296 206195378 /nfs/dbraw/zinc/19/53/78/206195378.db2.gz ICUNRQXTBQRZCL-POWWWALPSA-N 0 0 382.323 2.793 10 10 GFCERN COc1ccc(N2CCN(C(=O)[C@@H](C)n3cc(Br)cn3)CC2)cc1 ZINC000028224470 206033981 /nfs/dbraw/zinc/03/39/81/206033981.db2.gz IZZULUPIUDHDRQ-CYBMUJFWSA-N 0 0 393.285 2.564 10 10 GFCERN CC(C)c1ccc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)cc1 ZINC000041084476 206195772 /nfs/dbraw/zinc/19/57/72/206195772.db2.gz VQSCIPBUODPSRD-GQECEEOXSA-N 0 0 383.477 2.719 10 10 GFCERN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnc4nccnc4c3)C2)cc1 ZINC000096387312 136186765 /nfs/dbraw/zinc/18/67/65/136186765.db2.gz UDRAADWBAZQWFE-QGZVFWFLSA-N 0 0 390.491 2.624 10 10 GFCERN CCn1cc([C@H]2CN(Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699020 552535314 /nfs/dbraw/zinc/53/53/14/552535314.db2.gz YCLYWSFLFGDNPM-MRXNPFEDSA-N 0 0 396.285 2.953 10 10 GFCERN CCCN1c2ccccc2/C(=C2/SC(=S)N(CCC(=O)OC)C2=O)C1=O ZINC000028048165 570450529 /nfs/dbraw/zinc/45/05/29/570450529.db2.gz PKVRQOAXILCBGK-PFONDFGASA-N 0 0 390.486 2.578 10 10 GFCERN [NH3+][C@@H](CO)c1cc(Br)c(Br)c(Br)c1[O-] ZINC000072199966 205319037 /nfs/dbraw/zinc/31/90/37/205319037.db2.gz QPCAMRPUCKARFQ-YFKPBYRVSA-N 0 0 389.869 2.672 10 10 GFCERN COc1ccccc1NC(=S)NN=c1nc(NC(C)C)nc(NC(C)C)[nH]1 ZINC000027546103 206017488 /nfs/dbraw/zinc/01/74/88/206017488.db2.gz BQGRWBQRFVZCLX-UHFFFAOYSA-N 0 0 390.517 2.834 10 10 GFCERN COc1ccc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1OC ZINC000041076770 206194734 /nfs/dbraw/zinc/19/47/34/206194734.db2.gz VYDSDUCWQZUUKS-FPGBZSMLSA-N 0 0 382.401 2.964 10 10 GFCERN Cc1cc(C)n(C[C@@H]2CN(Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520168 551299096 /nfs/dbraw/zinc/29/90/96/551299096.db2.gz UJYIRFLECNZQBC-INIZCTEOSA-N 0 0 380.286 2.869 10 10 GFCERN Cc1nc[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000021938409 207243042 /nfs/dbraw/zinc/24/30/42/207243042.db2.gz HAGOACPBLYAQJX-GOSISDBHSA-N 0 0 399.520 2.692 10 10 GFCERN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCc1ccccc1 ZINC000096193592 208283783 /nfs/dbraw/zinc/28/37/83/208283783.db2.gz CXLOIHFHPXWIOO-UHFFFAOYSA-N 0 0 396.468 2.621 10 10 GFCERN CCOc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)ccc1O ZINC000041084271 209096140 /nfs/dbraw/zinc/09/61/40/209096140.db2.gz KOMNFBUJPPUZBA-TUQWILOLSA-N 0 0 393.428 2.853 10 10 GFCERN COc1ccc(C(=O)NC2(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000226297485 206258407 /nfs/dbraw/zinc/25/84/07/206258407.db2.gz RFUGOUBMTHNSQD-UHFFFAOYSA-N 0 0 378.428 2.686 10 10 GFCERN CN1C(=O)C(=Cc2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N(C)C1=O ZINC000041077927 209095084 /nfs/dbraw/zinc/09/50/84/209095084.db2.gz HYKBYXNSXCDBHH-UHFFFAOYSA-N 0 0 398.802 2.993 10 10 GFCERN COc1cc(Br)cc(CN2CCO[C@@H](Cn3cc(C)cn3)C2)c1O ZINC000122368014 654735484 /nfs/dbraw/zinc/73/54/84/654735484.db2.gz QISCBFLOFOTZGN-OAHLLOKOSA-N 0 0 396.285 2.569 10 10 GFCERN CCN1C(=O)/C(=C\c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000005895755 206632257 /nfs/dbraw/zinc/63/22/57/206632257.db2.gz POKDNPNZZUNHRQ-UKTHLTGXSA-N 0 0 388.518 2.984 10 10 GFCERN COc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1 ZINC000041078389 209094696 /nfs/dbraw/zinc/09/46/96/209094696.db2.gz YJKRQBMQBKASEP-QUSDIPOHSA-N 0 0 393.355 2.958 10 10 GFCERN COc1ccc(OC)c(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c1 ZINC000041076774 209092368 /nfs/dbraw/zinc/09/23/68/209092368.db2.gz LGMVKAJCEJZRSL-DTPIYVASSA-N 0 0 382.401 2.964 10 10 GFCERN CCOc1cccc(CN(C)Cc2nnc(SC)n2C[C@H]2CCCO2)c1O ZINC000014999349 207039803 /nfs/dbraw/zinc/03/98/03/207039803.db2.gz ZIPZBRSZPAEWAZ-OAHLLOKOSA-N 0 0 392.525 2.915 10 10 GFCERN CCOc1cccc(CN(C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c1O ZINC000014999346 207040160 /nfs/dbraw/zinc/04/01/60/207040160.db2.gz ZIPZBRSZPAEWAZ-HNNXBMFYSA-N 0 0 392.525 2.915 10 10 GFCERN CN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccccc1)C(=O)C1CCC1 ZINC000035960570 207503357 /nfs/dbraw/zinc/50/33/57/207503357.db2.gz VLNCNUPBNZZQQH-HXUWFJFHSA-N 0 0 378.476 2.961 10 10 GFCERN COc1ccc(/C=C2/SC(=S)N(CCc3nnc(N)s3)C2=O)cc1 ZINC000028297011 206255655 /nfs/dbraw/zinc/25/56/55/206255655.db2.gz PECAOXJZDXWCLU-DHZHZOJOSA-N 0 0 378.504 2.573 10 10 GFCERN O=C(NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S)c1ccncc1 ZINC000002678417 206292096 /nfs/dbraw/zinc/29/20/96/206292096.db2.gz VHHRSPRKZQNZGR-UKTHLTGXSA-N 0 0 386.414 2.536 10 10 GFCERN CCOC(=O)CCN1C(=O)/C(=C2\c3ccccc3N(CC)C2=O)SC1=S ZINC000028048190 206256077 /nfs/dbraw/zinc/25/60/77/206256077.db2.gz RKGLZHGSCCOIBH-PFONDFGASA-N 0 0 390.486 2.578 10 10 GFCERN CCOC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S ZINC000001239062 206370134 /nfs/dbraw/zinc/37/01/34/206370134.db2.gz GEXJMKFINPRFQD-WULZRQGASA-N 0 0 381.475 2.857 10 10 GFCERN COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2O)OCO3)CCN1C ZINC000014612455 207025524 /nfs/dbraw/zinc/02/55/24/207025524.db2.gz LMGZCSKYOKDBES-SJLPKXTDSA-N 0 0 399.399 2.579 10 10 endogenous,in-man GFCERN CCN(Cc1cc(Br)ccc1O)C(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000175850066 655228856 /nfs/dbraw/zinc/22/88/56/655228856.db2.gz LGLJCYICYNBMHM-LLVKDONJSA-N 0 0 395.253 2.915 10 10 GFCERN CCn1c(=O)c(/C=C/c2ncc([N+](=O)[O-])n2C)c(OC(C)=O)c2ccccc21 ZINC000033984047 206304676 /nfs/dbraw/zinc/30/46/76/206304676.db2.gz HNKYVUHRFQDMBL-MDZDMXLPSA-N 0 0 382.376 2.759 10 10 GFCERN CCCOc1ccccc1/C=C1/C(C)=NN(c2ccc(S(N)(=O)=O)cc2)C1=O ZINC000005708223 206626556 /nfs/dbraw/zinc/62/65/56/206626556.db2.gz GDXBZLSSEOEISN-AQTBWJFISA-N 0 0 399.472 2.929 10 10 GFCERN COc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4ccc[nH]4)C3=N)S2)cc1OC ZINC000041083638 209095995 /nfs/dbraw/zinc/09/59/95/209095995.db2.gz YPTOHGZOYXUKPU-TZJGTLJJSA-N 0 0 395.444 2.894 10 10 GFCERN CC(C)Oc1ccc(Br)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000096193690 208284345 /nfs/dbraw/zinc/28/43/45/208284345.db2.gz LKBVNPVTPQJXDZ-UHFFFAOYSA-N 0 0 381.226 2.670 10 10 GFCERN Cc1nn(C)c(C)c1CN1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000121429463 655349824 /nfs/dbraw/zinc/34/98/24/655349824.db2.gz YQZVEKAXNQEVHL-UHFFFAOYSA-N 0 0 393.329 2.823 10 10 GFCERN COc1ccccc1OCCSc1nc(-c2ccco2)nc2cc(=O)[nH]n21 ZINC000006915814 570703223 /nfs/dbraw/zinc/70/32/23/570703223.db2.gz FOTJXUQWLHUOKX-UHFFFAOYSA-N 0 0 384.417 2.857 10 10 GFCERN CCOC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S ZINC000001239060 209317534 /nfs/dbraw/zinc/31/75/34/209317534.db2.gz GEXJMKFINPRFQD-DOQDJBIESA-N 0 0 381.475 2.857 10 10 GFCERN CN(C)c1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1 ZINC000041084266 212042286 /nfs/dbraw/zinc/04/22/86/212042286.db2.gz ZALLUBIJRYBEAE-YERBQUFUSA-N 0 0 376.445 2.815 10 10 GFCERN CC(C)c1nnc2n1C[C@H](NC(=O)NCCCSc1nccs1)CC2 ZINC000181651693 655339487 /nfs/dbraw/zinc/33/94/87/655339487.db2.gz NRLQAACKOQNYSH-GFCCVEGCSA-N 0 0 380.543 2.654 10 10 GFCERN CCCCNC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S ZINC000027530627 209178591 /nfs/dbraw/zinc/17/85/91/209178591.db2.gz QISMBRQGJKJGJO-XNTDXEJSSA-N 0 0 394.518 2.821 10 10 GFCERN COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2O)OCO3)CCN1C ZINC000014612456 210123830 /nfs/dbraw/zinc/12/38/30/210123830.db2.gz LMGZCSKYOKDBES-WMZOPIPTSA-N 0 0 399.399 2.579 10 10 endogenous,in-man GFCERN COc1cc(/C=C2/C(C)=NN(c3cccc(C)c3)C2=O)ccc1OCC(N)=O ZINC000013914298 210095929 /nfs/dbraw/zinc/09/59/29/210095929.db2.gz ADOFELHZGDJNFH-YVLHZVERSA-N 0 0 379.416 2.674 10 10 GFCERN CCc1noc([C@H](C)N2CCN(Cc3cc(Br)ccc3O)CC2)n1 ZINC000121348669 677398792 /nfs/dbraw/zinc/39/87/92/677398792.db2.gz NWLMMWPRHONDEC-LBPRGKRZSA-N 0 0 395.301 2.979 10 10 GFCERN Cc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)cc1 ZINC000041085287 212042061 /nfs/dbraw/zinc/04/20/61/212042061.db2.gz YJXKFLYOXVCYRH-ILZPQDLUSA-N 0 0 390.490 2.642 10 10 GFCERN CCn1ncc(Br)c1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000028223855 211880429 /nfs/dbraw/zinc/88/04/29/211880429.db2.gz FKTCDJIPLMBXMZ-UHFFFAOYSA-N 0 0 393.285 2.637 10 10 GFCERN CC1([C@@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)OCCO1 ZINC000006995903 211585320 /nfs/dbraw/zinc/58/53/20/211585320.db2.gz GCOUKXGSGIRNOD-LLVKDONJSA-N 0 0 380.396 2.741 10 10 GFCERN COc1ccc(-n2nnnc2Cn2cc(NC(=O)CCC3CCCC3)cn2)cc1 ZINC000041070458 211392874 /nfs/dbraw/zinc/39/28/74/211392874.db2.gz ZOBKOWVBAVLUSX-UHFFFAOYSA-N 0 0 395.467 2.825 10 10 GFCERN COc1ccc(Br)cc1/C=C1/SC(N2CCN(C)CC2)=NC1=O ZINC000096624449 655031999 /nfs/dbraw/zinc/03/19/99/655031999.db2.gz GOURDORPFKQLTP-GXDHUFHOSA-N 0 0 396.310 2.675 10 10 GFCERN CCn1cc([C@@H]2CN(C(=O)NCCCSc3nccs3)CCO2)cn1 ZINC000189559033 655387054 /nfs/dbraw/zinc/38/70/54/655387054.db2.gz TZYXTNZHQDWMGC-AWEZNQCLSA-N 0 0 381.527 2.625 10 10 GFCERN CCn1cc([C@@H]2CN(Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699002 552535229 /nfs/dbraw/zinc/53/52/29/552535229.db2.gz YCLYWSFLFGDNPM-INIZCTEOSA-N 0 0 396.285 2.953 10 10 GFCERN CC1([C@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)OCCO1 ZINC000006995904 220981618 /nfs/dbraw/zinc/98/16/18/220981618.db2.gz GCOUKXGSGIRNOD-NSHDSACASA-N 0 0 380.396 2.741 10 10 GFCERN CCN(Cc1cc(Br)ccc1O)c1nn2c(nccc2=O)s1 ZINC000152808690 551440265 /nfs/dbraw/zinc/44/02/65/551440265.db2.gz HRDAFXWEPURGLD-UHFFFAOYSA-N 0 0 381.255 2.646 10 10 GFCERN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000033548212 212111690 /nfs/dbraw/zinc/11/16/90/212111690.db2.gz GSPXVFKHMHMCCQ-XYGUXCPDSA-N 0 0 390.530 2.651 10 10 GFCERN COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2O)OCO3)CCN1C ZINC000014612457 221313593 /nfs/dbraw/zinc/31/35/93/221313593.db2.gz LMGZCSKYOKDBES-FUHWJXTLSA-N 0 0 399.399 2.579 10 10 endogenous,in-man GFCERN O=C(NCc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005933474 220908837 /nfs/dbraw/zinc/90/88/37/220908837.db2.gz WQZGIWQJTINELR-UHFFFAOYSA-N 0 0 384.391 2.717 10 10 GFCERN Nc1ccc(CS(=O)(=O)Nc2ccc(I)cc2)cc1 ZINC000034957716 204981294 /nfs/dbraw/zinc/98/12/94/204981294.db2.gz BXNLBWWWAWQSFU-UHFFFAOYSA-N 0 0 388.230 2.815 10 10 GFCERN CC1=CC2=NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C(=N)N2O1 ZINC000041078297 206194934 /nfs/dbraw/zinc/19/49/34/206194934.db2.gz NUTDJBZPIBSURQ-XHBIPIDHSA-N 0 0 375.226 2.965 10 10 GFCERN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(C(C)C)cc3)C2=N)S1 ZINC000041083946 206195764 /nfs/dbraw/zinc/19/57/64/206195764.db2.gz VELZLPSZQCMSOU-KXXGJRMMSA-N 0 0 390.490 2.821 10 10 GFCERN CCc1nnc([C@H]2CN(Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415666 552308729 /nfs/dbraw/zinc/30/87/29/552308729.db2.gz OCSGWMABWCHFJP-CYBMUJFWSA-N 0 0 381.274 2.717 10 10 GFCERN O=C(NCc1ccccc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005933475 204157000 /nfs/dbraw/zinc/15/70/00/204157000.db2.gz OWTFXDBRNVJZKR-UHFFFAOYSA-N 0 0 384.391 2.717 10 10 GFCERN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCCC[C@H]1CCO ZINC000033548211 570372189 /nfs/dbraw/zinc/37/21/89/570372189.db2.gz GSPXVFKHMHMCCQ-DLEKYWELSA-N 0 0 390.530 2.651 10 10 GFCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@H]1CCCn2ncnc21 ZINC000176605712 655251034 /nfs/dbraw/zinc/25/10/34/655251034.db2.gz OLTAQAMQLQMKTN-ZDUSSCGKSA-N 0 0 394.273 2.813 10 10 GFCERN Cc1cc(C)n(C[C@H]2CN(Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520356 551299165 /nfs/dbraw/zinc/29/91/65/551299165.db2.gz UJYIRFLECNZQBC-MRXNPFEDSA-N 0 0 380.286 2.869 10 10 GFCERN COc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1 ZINC000005319364 204126051 /nfs/dbraw/zinc/12/60/51/204126051.db2.gz XDWMUDQKNPIWDS-UHFFFAOYSA-N 0 0 376.368 2.713 10 10 GFCERN CC(C)COC(=O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000040884873 205073611 /nfs/dbraw/zinc/07/36/11/205073611.db2.gz FABSZFMRYQTMMB-QPEQYQDCSA-N 0 0 380.447 2.995 10 10 GFCERN COc1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1OC ZINC000041084817 206195885 /nfs/dbraw/zinc/19/58/85/206195885.db2.gz ZDXZNRKOPMFGBW-WMQSWVATSA-N 0 0 399.476 2.766 10 10 GFCERN CCc1nnc([C@@H]2CN(Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415646 552308749 /nfs/dbraw/zinc/30/87/49/552308749.db2.gz OCSGWMABWCHFJP-ZDUSSCGKSA-N 0 0 381.274 2.717 10 10 GFCERN CN1C(=O)/C(=C/c2ccc(C(=O)N3CCCC[C@H]3CCO)cc2)SC1=S ZINC000033539743 570371741 /nfs/dbraw/zinc/37/17/41/570371741.db2.gz PRXQXKROAXPXBO-JORMNFRLSA-N 0 0 390.530 2.895 10 10 GFCERN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(Cl)cc3)C(=N)N21 ZINC000096460838 655031222 /nfs/dbraw/zinc/03/12/22/655031222.db2.gz SKYLXOOARLSJPV-XXHWOJSFSA-N 0 0 396.881 2.740 10 10 GFCERN CCN(Cc1cc(Br)ccc1O)C(=O)[C@H](NC(=O)OC)C(C)C ZINC000121008340 655347352 /nfs/dbraw/zinc/34/73/52/655347352.db2.gz ACMYICHZUOHVLU-CQSZACIVSA-N 0 0 387.274 2.884 10 10 GFCERN CCn1cc([C@H]2CN(C(=O)NCCCSc3nccs3)CCO2)cn1 ZINC000189559055 655387012 /nfs/dbraw/zinc/38/70/12/655387012.db2.gz TZYXTNZHQDWMGC-CQSZACIVSA-N 0 0 381.527 2.625 10 10 GFCERN Cc1ncc(CN2CCN(C(=O)NCCCSc3nccs3)CC2)s1 ZINC000154572985 655076846 /nfs/dbraw/zinc/07/68/46/655076846.db2.gz LLQSHSBXULKDRK-UHFFFAOYSA-N 0 0 397.595 2.918 10 10 GFCERN Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)o1 ZINC000102464381 206220895 /nfs/dbraw/zinc/22/08/95/206220895.db2.gz WLWRBWQCKSSNED-NXHHHXCLSA-N 0 0 385.449 2.610 10 10 GFCERN Cc1nc(C[C@@H]2CCCN(C(=O)NCCCSc3nccs3)C2)no1 ZINC000154657366 655077560 /nfs/dbraw/zinc/07/75/60/655077560.db2.gz OLUXHAUIGSXSEN-ZDUSSCGKSA-N 0 0 381.527 2.981 10 10 GFCERN O=C(NN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1cccnc1 ZINC000027533899 207327396 /nfs/dbraw/zinc/32/73/96/207327396.db2.gz CXIDEKQRHNYXFY-MDWZMJQESA-N 0 0 381.442 2.504 10 10 GFCERN O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1CN1CCOCC1 ZINC000083252517 655008056 /nfs/dbraw/zinc/00/80/56/655008056.db2.gz APGJDWLCDLUIJB-UKTHLTGXSA-N 0 0 399.335 2.940 10 10 GFCERN COc1ccc(-c2cnnc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000019225363 207109092 /nfs/dbraw/zinc/10/90/92/207109092.db2.gz ZLHGXMNIWSSZJX-UHFFFAOYSA-N 0 0 377.448 2.882 10 10 GFCERN CC(C)c1nc2n(n1)C[C@H](NC(=O)NCCCSc1nccs1)CC2 ZINC000153774744 655070914 /nfs/dbraw/zinc/07/09/14/655070914.db2.gz FUUYLWYAPKHCBM-GFCCVEGCSA-N 0 0 380.543 2.654 10 10 GFCERN COc1ccc(N2CCN(C(=O)[C@@H](C)n3ccc(C(F)(F)F)n3)CC2)cc1 ZINC000027974024 208928823 /nfs/dbraw/zinc/92/88/23/208928823.db2.gz ONLSTPQNWRBKIC-CYBMUJFWSA-N 0 0 382.386 2.820 10 10 GFCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC3)C2=O)cc1OC ZINC000027530652 206253108 /nfs/dbraw/zinc/25/31/08/206253108.db2.gz XIZLRWIZFOUEDK-XNTDXEJSSA-N 0 0 392.502 2.527 10 10 GFCERN Cc1noc([C@H](C)N2CCN(Cc3cc(Br)ccc3O)CC2)n1 ZINC000121243233 551229969 /nfs/dbraw/zinc/22/99/69/551229969.db2.gz FZILKKHAZZTIPD-NSHDSACASA-N 0 0 381.274 2.725 10 10 GFCERN CC(C)c1nnc2n1C[C@@H](NC(=O)NCCCSc1nccs1)CC2 ZINC000181651712 655339412 /nfs/dbraw/zinc/33/94/12/655339412.db2.gz NRLQAACKOQNYSH-LBPRGKRZSA-N 0 0 380.543 2.654 10 10 GFCERN CCc1noc([C@@H](C)N2CCN(Cc3cc(Br)ccc3O)CC2)n1 ZINC000121348538 677398848 /nfs/dbraw/zinc/39/88/48/677398848.db2.gz NWLMMWPRHONDEC-GFCCVEGCSA-N 0 0 395.301 2.979 10 10 GFCERN CCn1cc(Br)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000027971371 208927994 /nfs/dbraw/zinc/92/79/94/208927994.db2.gz YISKYLBITNCIDY-UHFFFAOYSA-N 0 0 393.285 2.637 10 10 GFCERN CCOC(=O)CCCN1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)SC1=S ZINC000040938719 209092979 /nfs/dbraw/zinc/09/29/79/209092979.db2.gz ISEHMWMQDJOETG-PFONDFGASA-N 0 0 390.486 2.862 10 10 GFCERN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC[C@@H]1CCO ZINC000033582759 206256352 /nfs/dbraw/zinc/25/63/52/206256352.db2.gz GIURICDBEKFWNG-HLVNSREUSA-N 0 0 396.559 2.713 10 10 GFCERN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCc1ccc(O)cc1 ZINC000033583528 206257281 /nfs/dbraw/zinc/25/72/81/206257281.db2.gz OOELZWKEGSLQDZ-SFQUDFHCSA-N 0 0 398.509 2.952 10 10 GFCERN Cc1noc([C@@H](C)N2CCN(Cc3cc(Br)ccc3O)CC2)n1 ZINC000121243077 551230248 /nfs/dbraw/zinc/23/02/48/551230248.db2.gz FZILKKHAZZTIPD-LLVKDONJSA-N 0 0 381.274 2.725 10 10 GFCERN CC(C)c1nc2n(n1)C[C@@H](NC(=O)NCCCSc1nccs1)CC2 ZINC000153774850 655070774 /nfs/dbraw/zinc/07/07/74/655070774.db2.gz FUUYLWYAPKHCBM-LBPRGKRZSA-N 0 0 380.543 2.654 10 10 GFCERN CS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCCN3)c(S(C)(=O)=O)c1 ZINC000261737593 655442022 /nfs/dbraw/zinc/44/20/22/655442022.db2.gz SJFBJLLSBHQOFO-UHFFFAOYSA-N 0 0 380.491 2.595 10 10 GFCERN CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@H]2C[C@@](C)(N=3)Oc3ccccc32)cc1 ZINC000020568446 210348962 /nfs/dbraw/zinc/34/89/62/210348962.db2.gz FHBUJWXJTRLGBX-NKUOZVKISA-N 0 0 391.496 2.526 10 10 GFCERN Cc1ccc(N2CCC[N@H+](Cc3cccc(Br)c3[O-])CC2)nn1 ZINC000093271960 655017991 /nfs/dbraw/zinc/01/79/91/655017991.db2.gz FGRSJIRGUPZCPU-UHFFFAOYSA-N 0 0 377.286 2.965 10 10 GFCERN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3cnc4nccnc4c3)C2)cc1 ZINC000096387313 136186806 /nfs/dbraw/zinc/18/68/06/136186806.db2.gz UDRAADWBAZQWFE-KRWDZBQOSA-N 0 0 390.491 2.624 10 10 GFCERN O=C(NCCCSc1nccs1)N1CCC(Nc2cccnn2)CC1 ZINC000154662498 655077630 /nfs/dbraw/zinc/07/76/30/655077630.db2.gz SMQYXMYPDQDDON-UHFFFAOYSA-N 0 0 378.527 2.701 10 10 GFCERN Cc1nc[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000021938413 210401929 /nfs/dbraw/zinc/40/19/29/210401929.db2.gz HAGOACPBLYAQJX-SFHVURJKSA-N 0 0 399.520 2.692 10 10 GFCERN COc1ccc(C(=O)NC2(N3CCC(C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000226297498 209188577 /nfs/dbraw/zinc/18/85/77/209188577.db2.gz XRGPNOFCLBFXDE-UHFFFAOYSA-N 0 0 392.455 2.932 10 10 GFCERN COc1cc(/C=C2/C(=N)N3N=C(N4CCC(C)CC4)SC3=NC2=O)ccc1O ZINC000041084667 212042193 /nfs/dbraw/zinc/04/21/93/212042193.db2.gz QYXLAOYUGMRJEK-PNZWKLPWSA-N 0 0 399.476 2.709 10 10 GFCERN O=C1c2cccc(NCCCCO)c2C(=O)c2c(NCCCCO)cccc21 ZINC000015230593 210153637 /nfs/dbraw/zinc/15/36/37/210153637.db2.gz VMFJPLRFBNDHFU-UHFFFAOYSA-N 0 0 382.460 2.831 10 10 GFCERN COc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1OC ZINC000035314602 209183172 /nfs/dbraw/zinc/18/31/72/209183172.db2.gz HPXBBDJIHXQRHT-TUQWILOLSA-N 0 0 393.428 2.766 10 10 GFCERN N=C1/C(=C/c2cccc3ccccc23)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084474 212042250 /nfs/dbraw/zinc/04/22/50/212042250.db2.gz HNOCVJXSMLQTGY-PSPCYXPKSA-N 0 0 391.456 2.749 10 10 GFCERN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N(CCO)c1ccccc1 ZINC000016921530 221373118 /nfs/dbraw/zinc/37/31/18/221373118.db2.gz USEAQUVXALCCNS-LGMDPLHJSA-N 0 0 398.509 2.913 10 10 GFCERN O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CN(C1CC1)C2 ZINC000065238909 136160981 /nfs/dbraw/zinc/16/09/81/136160981.db2.gz WOKMJEDYEKKQRP-UHFFFAOYSA-N 0 0 383.517 2.993 10 10 GFCERN COC(=O)CCNC(=O)c1ccc(NN=C2C=CC=C(C(=O)OC)C2=O)cc1 ZINC000504237655 533438033 /nfs/dbraw/zinc/43/80/33/533438033.db2.gz MACXHSLNQSDOPS-QURGRASLSA-N 0 0 385.376 2.887 10 10 GFCERN CCN(Cc1cc(Br)ccc1O)C(=O)NCCn1cc(C)cn1 ZINC000175041641 655213287 /nfs/dbraw/zinc/21/32/87/655213287.db2.gz DKNTWULMOVSQII-UHFFFAOYSA-N 0 0 381.274 2.891 10 10 GFCERN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC[C@H]1CCO ZINC000033582758 212111320 /nfs/dbraw/zinc/11/13/20/212111320.db2.gz GIURICDBEKFWNG-LQELWAHVSA-N 0 0 396.559 2.713 10 10 GFCERN CN1C(=O)/C(=C/c2ccc(C(=O)N3CCCC[C@@H]3CCO)cc2)SC1=S ZINC000033539742 212111284 /nfs/dbraw/zinc/11/12/84/212111284.db2.gz PRXQXKROAXPXBO-WMJYUBJYSA-N 0 0 390.530 2.895 10 10 GFCERN COc1cc(Br)cc(CN2CCO[C@H](Cn3cc(C)cn3)C2)c1O ZINC000122367743 654735540 /nfs/dbraw/zinc/73/55/40/654735540.db2.gz QISCBFLOFOTZGN-HNNXBMFYSA-N 0 0 396.285 2.569 10 10 GFCERN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Br)c1OC ZINC000096476659 655031245 /nfs/dbraw/zinc/03/12/45/655031245.db2.gz SNYHNFQERBKCPA-XBXARRHUSA-N 0 0 385.239 2.563 10 10 GFCERN C[N@H+](Cc1cccc(Br)c1[O-])C1CCN(CCn2cccn2)CC1 ZINC000121219494 655348489 /nfs/dbraw/zinc/34/84/89/655348489.db2.gz SSYNZYLMJYGZBV-UHFFFAOYSA-N 0 0 393.329 2.948 10 10 GFCERN Cc1nc(C[C@H]2CCCN(C(=O)NCCCSc3nccs3)C2)no1 ZINC000154657469 655077617 /nfs/dbraw/zinc/07/76/17/655077617.db2.gz OLUXHAUIGSXSEN-CYBMUJFWSA-N 0 0 381.527 2.981 10 10 GFCERN