smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1CCC([NH2+]Cc2ccc([O-])c(Br)c2)CC1 ZINC000103994104 219337199 /nfs/dbraw/zinc/33/71/99/219337199.db2.gz PITJJMKHZQEQCN-UHFFFAOYSA-N 0 1 326.278 4.603 10 0 EJAEMN CC[C@@H]([NH2+]Cc1ccc([O-])c(Br)c1)C1CCCCC1 ZINC000103978874 219335293 /nfs/dbraw/zinc/33/52/93/219335293.db2.gz DXPWECZAZBDNPP-OAHLLOKOSA-N 0 1 326.278 4.603 10 0 EJAEMN CN[C@@H](c1cc(C)sc1C)c1cc(Br)ccc1F ZINC000035497572 213032784 /nfs/dbraw/zinc/03/27/84/213032784.db2.gz FTOLDBPIDLUKFV-AWEZNQCLSA-N 0 1 328.250 4.575 10 0 EJAEMN CCc1ccc([C@H](NC)c2cc(F)ccc2Br)s1 ZINC000035461121 213030507 /nfs/dbraw/zinc/03/05/07/213030507.db2.gz GWVDDXDLOFACBE-CQSZACIVSA-N 0 1 328.250 4.521 10 0 EJAEMN CCCN[C@H](c1cccs1)c1cc(F)ccc1Br ZINC000035581298 202307267 /nfs/dbraw/zinc/30/72/67/202307267.db2.gz YTDJLUZCXRTNTI-AWEZNQCLSA-N 0 1 328.250 4.739 10 0 EJAEMN CCOC(=O)c1ccc(Nc2ccnc3cc(OCC)ccc32)cc1 ZINC000072237169 216076191 /nfs/dbraw/zinc/07/61/91/216076191.db2.gz KZXXQIIAAWYQIC-UHFFFAOYSA-N 0 1 336.391 4.554 10 0 EJAEMN CC[C@@H](NCc1cc(F)ccc1Br)c1ccc(O)cc1 ZINC000038038929 213195919 /nfs/dbraw/zinc/19/59/19/213195919.db2.gz PGPFDFVCDJWFPK-MRXNPFEDSA-N 0 1 338.220 4.535 10 0 EJAEMN Cc1c([C@@H](C)NCc2ccncc2)cnn1-c1cccc2ccccc21 ZINC000012320615 211346439 /nfs/dbraw/zinc/34/64/39/211346439.db2.gz ZJYKDFFRKIWKOS-MRXNPFEDSA-N 0 1 342.446 4.580 10 0 EJAEMN CC(C)CN(Cc1ccc([C@H]2CCCO2)s1)Cc1ccccn1 ZINC000055368716 563934527 /nfs/dbraw/zinc/93/45/27/563934527.db2.gz UAVPDQNDRDAVPG-GOSISDBHSA-N 0 1 330.497 4.653 10 0 EJAEMN COc1ccc2c(c1)nccc2Nc1cccc(Br)c1 ZINC000054202348 214223071 /nfs/dbraw/zinc/22/30/71/214223071.db2.gz AWMRMTRYMKOXNY-UHFFFAOYSA-N 0 1 329.197 4.750 10 0 EJAEMN CCN[C@@H](c1sccc1Br)c1ccc2c(c1)CCC2 ZINC000104288108 219370266 /nfs/dbraw/zinc/37/02/66/219370266.db2.gz WHAAUJNDVLJRKT-OAHLLOKOSA-N 0 1 336.298 4.698 10 0 EJAEMN CC[C@H](C)C(=O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000021142296 202062261 /nfs/dbraw/zinc/06/22/61/202062261.db2.gz CUPJIHAYZWTGSG-NSHDSACASA-N 0 1 327.815 4.868 10 0 EJAEMN CN[C@@H](c1ccc(Cl)s1)c1cc(F)ccc1Br ZINC000035498432 213032961 /nfs/dbraw/zinc/03/29/61/213032961.db2.gz RMNSAFJLWYBDMS-GFCCVEGCSA-N 0 1 334.641 4.612 10 0 EJAEMN CN[C@H](c1ccc(F)cc1)c1cc(Br)ccc1Cl ZINC000035463557 213030699 /nfs/dbraw/zinc/03/06/99/213030699.db2.gz RMQZOTYEHSYXQO-CQSZACIVSA-N 0 1 328.612 4.550 10 0 EJAEMN CCN[C@H](c1ccsc1)c1cc(Br)ccc1OCC ZINC000035571109 213039475 /nfs/dbraw/zinc/03/94/75/213039475.db2.gz NTEPCONZPGTGJH-OAHLLOKOSA-N 0 1 340.286 4.608 10 0 EJAEMN CN[C@@H](c1ccc(Br)cc1)c1ccc(F)cc1Cl ZINC000035462736 202304031 /nfs/dbraw/zinc/30/40/31/202304031.db2.gz HLUUBGFLZBTLCG-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN COc1ccc(Nc2nc(Nc3ccncc3)nc3ccccc32)cc1 ZINC000072261061 216086165 /nfs/dbraw/zinc/08/61/65/216086165.db2.gz ZCDNHUOHRVGNJY-UHFFFAOYSA-N 0 1 343.390 4.521 10 0 EJAEMN Clc1cccc(NCc2nc3ccc(Br)cc3[nH]2)c1 ZINC000037599877 213159725 /nfs/dbraw/zinc/15/97/25/213159725.db2.gz JGLIYPJCUSQLKI-UHFFFAOYSA-N 0 1 336.620 4.591 10 0 EJAEMN CCN[C@H](c1ccc(Br)cc1)c1c(F)cccc1Cl ZINC000035539382 213038066 /nfs/dbraw/zinc/03/80/66/213038066.db2.gz HUJCBXZEZSDUCH-OAHLLOKOSA-N 0 1 342.639 4.941 10 0 EJAEMN CN[C@@H](c1ccc(Cl)cc1)c1cc(F)ccc1Br ZINC000035464617 213030648 /nfs/dbraw/zinc/03/06/48/213030648.db2.gz NFNGEDNVIMFKDT-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN CN[C@@H](c1ccc(Br)cc1)c1ccc(Cl)cc1F ZINC000035462609 213030653 /nfs/dbraw/zinc/03/06/53/213030653.db2.gz RTFYWRZPHDKBIC-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN CCCN[C@@H](c1cccs1)c1cc(F)ccc1Br ZINC000035581297 213039524 /nfs/dbraw/zinc/03/95/24/213039524.db2.gz YTDJLUZCXRTNTI-CQSZACIVSA-N 0 1 328.250 4.739 10 0 EJAEMN CCC(C)(C)c1ccc(NC(=O)c2cc(Cl)ccc2O)c(O)c1 ZINC000211832969 241085857 /nfs/dbraw/zinc/08/58/57/241085857.db2.gz UJBOKVADSMDNSL-UHFFFAOYSA-N 0 1 333.815 4.691 10 0 EJAEMN Clc1ccccc1CN(Cc1ccccc1)C1=NCCCS1 ZINC000017067935 563832057 /nfs/dbraw/zinc/83/20/57/563832057.db2.gz JFTOAEBBOREVKX-UHFFFAOYSA-N 0 1 330.884 4.835 10 0 EJAEMN Fc1ccccc1CNCc1ccc(-c2ccnc3[nH]ccc32)cc1 ZINC000143574007 564001115 /nfs/dbraw/zinc/00/11/15/564001115.db2.gz XUIUXXQVHPEQNM-UHFFFAOYSA-N 0 1 331.394 4.659 10 0 in-vitro EJAEMN COc1ccc2c(c1)nccc2Nc1ccc(C(=O)OC(C)C)cc1 ZINC000054202386 214223173 /nfs/dbraw/zinc/22/31/73/214223173.db2.gz UXUDLUCGZFJLRK-UHFFFAOYSA-N 0 1 336.391 4.552 10 0 EJAEMN COc1ccc2c(c1)nccc2Nc1ccc(Br)cc1F ZINC000054202390 214223187 /nfs/dbraw/zinc/22/31/87/214223187.db2.gz GCUQGTCNNSYWFG-UHFFFAOYSA-N 0 1 347.187 4.889 10 0 EJAEMN COc1ccc2c(c1)nccc2Nc1ccccc1Br ZINC000054202380 214223860 /nfs/dbraw/zinc/22/38/60/214223860.db2.gz WZHXNWRRBQDGKM-UHFFFAOYSA-N 0 1 329.197 4.750 10 0 EJAEMN Cc1ccc2nc(SCc3sccc3Br)[nH]c2c1 ZINC000103979227 219335338 /nfs/dbraw/zinc/33/53/38/219335338.db2.gz CXQBYSMXEJSHOV-UHFFFAOYSA-N 0 1 339.283 4.988 10 0 EJAEMN C[C@H](NCc1cc(F)ccc1Br)c1ccc2c(c1)CCC2 ZINC000038039049 213195085 /nfs/dbraw/zinc/19/50/85/213195085.db2.gz BVFRYOGGWZTSKV-LBPRGKRZSA-N 0 1 348.259 4.928 10 0 EJAEMN CC[C@H](NCc1cc(F)ccc1Br)c1ccc(O)cc1 ZINC000038038928 202092744 /nfs/dbraw/zinc/09/27/44/202092744.db2.gz PGPFDFVCDJWFPK-INIZCTEOSA-N 0 1 338.220 4.535 10 0 EJAEMN CCN[C@H](c1ccc(Br)o1)c1csc2ccccc21 ZINC000035554902 213037293 /nfs/dbraw/zinc/03/72/93/213037293.db2.gz UYWMIPMZUGWBNX-HNNXBMFYSA-N 0 1 336.254 4.956 10 0 EJAEMN CCN[C@H](c1ccc(C)s1)c1ccc(F)cc1Br ZINC000035510400 213034689 /nfs/dbraw/zinc/03/46/89/213034689.db2.gz BYEAJHLGHZOSNN-AWEZNQCLSA-N 0 1 328.250 4.657 10 0 EJAEMN CCc1ccc([C@@H](NC)c2cc(F)ccc2Br)s1 ZINC000035461124 213030601 /nfs/dbraw/zinc/03/06/01/213030601.db2.gz GWVDDXDLOFACBE-AWEZNQCLSA-N 0 1 328.250 4.521 10 0 EJAEMN CN[C@@H](c1ccc(Br)cc1)c1cc(Cl)ccc1F ZINC000035462598 213030401 /nfs/dbraw/zinc/03/04/01/213030401.db2.gz FAQYIXZDKQQUNZ-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN CCCN[C@H](c1ccc(Br)o1)c1ccc(Cl)s1 ZINC000035583493 213038674 /nfs/dbraw/zinc/03/86/74/213038674.db2.gz DMFKCKKZIWQJHL-GFCCVEGCSA-N 0 1 334.666 4.846 10 0 EJAEMN CN[C@@H](c1cc(C)sc1C)c1ccc(Br)cc1F ZINC000035497565 202304997 /nfs/dbraw/zinc/30/49/97/202304997.db2.gz OLWPVOUEVDBHGN-CQSZACIVSA-N 0 1 328.250 4.575 10 0 EJAEMN CC(C)CN(Cc1ccc([C@@H]2CCCO2)s1)Cc1ccccn1 ZINC000055368714 214312715 /nfs/dbraw/zinc/31/27/15/214312715.db2.gz UAVPDQNDRDAVPG-SFHVURJKSA-N 0 1 330.497 4.653 10 0 EJAEMN CCC1(CC)CSC(N[C@@H](C)c2cccc(Br)c2)=N1 ZINC000104156626 219355055 /nfs/dbraw/zinc/35/50/55/219355055.db2.gz ZXHYJLJRFBFYBT-NSHDSACASA-N 0 1 341.318 4.761 10 0 EJAEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1ccc(Br)s1 ZINC000038002920 213187844 /nfs/dbraw/zinc/18/78/44/213187844.db2.gz NBMVAPLAUGCLJK-PWSUYJOCSA-N 0 1 338.270 4.685 10 0 EJAEMN CCN[C@@H](c1ccc(Cl)cc1)c1ccc(Br)cc1F ZINC000035540238 213037935 /nfs/dbraw/zinc/03/79/35/213037935.db2.gz ITBVLQKXDOSAJX-HNNXBMFYSA-N 0 1 342.639 4.941 10 0 EJAEMN CN[C@H](c1ccc(Cl)cc1)c1ccc(F)cc1Br ZINC000035464679 213030167 /nfs/dbraw/zinc/03/01/67/213030167.db2.gz AVENXKHYXKWCJY-CQSZACIVSA-N 0 1 328.612 4.550 10 0 EJAEMN CN[C@H](c1cc(C)sc1C)c1ccc(F)cc1Br ZINC000035497844 202304679 /nfs/dbraw/zinc/30/46/79/202304679.db2.gz XKXCFBBZGBTEOX-AWEZNQCLSA-N 0 1 328.250 4.575 10 0 EJAEMN CC(C)Cc1nc2ccccc2n1Cc1nc2ccc(Cl)cc2[nH]1 ZINC000073636107 202369901 /nfs/dbraw/zinc/36/99/01/202369901.db2.gz YVABAPBQWQWPHB-UHFFFAOYSA-N 0 1 338.842 4.813 10 0 EJAEMN N[C@H](c1nc2cc(Br)ccc2s1)C1CCCCC1 ZINC000038036889 202389067 /nfs/dbraw/zinc/38/90/67/202389067.db2.gz QHKQHQRTJYWTOA-ZDUSSCGKSA-N 0 1 325.275 4.639 10 0 EJAEMN Oc1c(F)cccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1 ZINC000023427354 212376873 /nfs/dbraw/zinc/37/68/73/212376873.db2.gz IRWDJSAHLSZIAV-UHFFFAOYSA-N 0 1 349.317 4.735 10 0 EJAEMN Cc1occc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000021142039 212210797 /nfs/dbraw/zinc/21/07/97/212210797.db2.gz SOTHULRKUPKGPT-UHFFFAOYSA-N 0 1 331.375 4.692 10 0 EJAEMN Cc1cccc(/C(=C\CC[N@H+]2CCC[C@@H](C(=O)[O-])C2)c2ccccc2)c1 ZINC000256006455 244063574 /nfs/dbraw/zinc/06/35/74/244063574.db2.gz VGQXGJBVQVGGBP-BHMTVCBESA-N 0 1 349.474 4.613 10 0 EJAEMN CCN[C@H](c1sccc1Br)c1ccc(Cl)cc1 ZINC000104286910 219370379 /nfs/dbraw/zinc/37/03/79/219370379.db2.gz AAACLNGJCYJOOG-LBPRGKRZSA-N 0 1 330.678 4.863 10 0 EJAEMN CCN[C@H](c1sccc1Br)c1ccc2c(c1)CCC2 ZINC000104288105 219370986 /nfs/dbraw/zinc/37/09/86/219370986.db2.gz WHAAUJNDVLJRKT-HNNXBMFYSA-N 0 1 336.298 4.698 10 0 EJAEMN C[C@H](N[C@@H](C)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000027537226 202156673 /nfs/dbraw/zinc/15/66/73/202156673.db2.gz STRWKUKMGYRLPB-RYUDHWBXSA-N 0 1 337.250 4.671 10 0 EJAEMN CN[C@@H](c1ccc(Cl)s1)c1ccc(Br)cc1F ZINC000035498120 213031828 /nfs/dbraw/zinc/03/18/28/213031828.db2.gz UCMKFZAOHSYTEO-GFCCVEGCSA-N 0 1 334.641 4.612 10 0 EJAEMN CN[C@H](c1ccc(Cl)s1)c1cc(Br)ccc1F ZINC000035498128 202304009 /nfs/dbraw/zinc/30/40/09/202304009.db2.gz CFMVWKNRQAASOP-LBPRGKRZSA-N 0 1 334.641 4.612 10 0 EJAEMN Cc1ccc(CNc2nc(Nc3ccncc3)nc3ccccc32)cc1 ZINC000072260654 216085949 /nfs/dbraw/zinc/08/59/49/216085949.db2.gz OXXLBNNVTMYDQK-UHFFFAOYSA-N 0 1 341.418 4.689 10 0 EJAEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1ccc(Br)s1 ZINC000038002918 213187298 /nfs/dbraw/zinc/18/72/98/213187298.db2.gz NBMVAPLAUGCLJK-ZYHUDNBSSA-N 0 1 338.270 4.685 10 0 EJAEMN COc1ccc(CNCc2ccccc2OCc2ccc(C)cc2)cc1 ZINC000020873680 212179510 /nfs/dbraw/zinc/17/95/10/212179510.db2.gz UVLXJFXCVHNSPB-UHFFFAOYSA-N 0 1 347.458 4.872 10 0 EJAEMN Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(O)cc3)[nH]2)cc1 ZINC000005687431 210517113 /nfs/dbraw/zinc/51/71/13/210517113.db2.gz DNTFESJRYSPRGH-UHFFFAOYSA-N 0 1 328.371 4.822 10 0 EJAEMN CCOc1c(Cl)cc(CNCc2ccccc2OC)cc1Cl ZINC000013720838 563716380 /nfs/dbraw/zinc/71/63/80/563716380.db2.gz UHJJOFKOQGLPON-UHFFFAOYSA-N 0 1 340.250 4.691 10 0 EJAEMN Fc1ccc(CN(Cc2ccncc2)Cc2ccc3[nH]ccc3c2)cc1 ZINC000055254630 214296793 /nfs/dbraw/zinc/29/67/93/214296793.db2.gz HVTZJQJABQDHMZ-UHFFFAOYSA-N 0 1 345.421 4.904 10 0 EJAEMN Fc1ccc(CN2CCC3(CCCC3)CC2)c(Br)c1 ZINC000103984145 219336534 /nfs/dbraw/zinc/33/65/34/219336534.db2.gz WHDHYLKIWMDFDF-UHFFFAOYSA-N 0 1 326.253 4.744 10 0 EJAEMN Clc1cc(Br)ccc1-c1nc(-c2ccccc2)n[nH]1 ZINC000104163977 219354791 /nfs/dbraw/zinc/35/47/91/219354791.db2.gz GBAJPYKYEIHJGS-UHFFFAOYSA-N 0 1 334.604 4.555 10 0 EJAEMN CCN[C@@H](c1sccc1Br)c1cc(C)ccc1OC ZINC000104292638 219370560 /nfs/dbraw/zinc/37/05/60/219370560.db2.gz XAZRSPTYGINJGR-CQSZACIVSA-N 0 1 340.286 4.527 10 0 EJAEMN Oc1ccc(-c2[nH]c(-c3cccc(O)c3)nc2-c2ccccc2)cc1 ZINC000001456328 209750573 /nfs/dbraw/zinc/75/05/73/209750573.db2.gz SQFVRIUSRBSVRO-UHFFFAOYSA-N 0 1 328.371 4.822 10 0 EJAEMN COc1cccc(CNCc2ccccc2)c1OCc1ccc(C)cc1 ZINC000020873913 202057338 /nfs/dbraw/zinc/05/73/38/202057338.db2.gz LCCRGDSINCABEX-UHFFFAOYSA-N 0 1 347.458 4.872 10 0 EJAEMN C[C@H](N[C@@H]1CCOc2ccccc21)c1ccc(Br)s1 ZINC000038002917 202081535 /nfs/dbraw/zinc/08/15/35/202081535.db2.gz NBMVAPLAUGCLJK-CMPLNLGQSA-N 0 1 338.270 4.685 10 0 EJAEMN CN[C@@H](c1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000035501447 213032886 /nfs/dbraw/zinc/03/28/86/213032886.db2.gz VJOIBGQCOXPCKH-GFCCVEGCSA-N 0 1 335.028 4.658 10 0 EJAEMN CN[C@H](c1cc(C)sc1C)c1cc(Br)ccc1F ZINC000035497573 213032905 /nfs/dbraw/zinc/03/29/05/213032905.db2.gz FTOLDBPIDLUKFV-CQSZACIVSA-N 0 1 328.250 4.575 10 0 EJAEMN CN[C@H](c1cc(C)sc1C)c1cc(F)ccc1Br ZINC000035497802 213032924 /nfs/dbraw/zinc/03/29/24/213032924.db2.gz DYSWVENQUCYMMJ-CQSZACIVSA-N 0 1 328.250 4.575 10 0 EJAEMN CN[C@@H](c1ccc(F)cc1)c1cc(Br)ccc1Cl ZINC000035463555 202304584 /nfs/dbraw/zinc/30/45/84/202304584.db2.gz RMQZOTYEHSYXQO-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN CCc1ccc([C@@H](NC)c2ccc(F)cc2Br)s1 ZINC000035461194 202304589 /nfs/dbraw/zinc/30/45/89/202304589.db2.gz JFKANQHSFPXSDL-AWEZNQCLSA-N 0 1 328.250 4.521 10 0 EJAEMN CN[C@@H](c1ccc(Cl)cc1)c1ccc(F)cc1Br ZINC000035464676 202304951 /nfs/dbraw/zinc/30/49/51/202304951.db2.gz AVENXKHYXKWCJY-AWEZNQCLSA-N 0 1 328.612 4.550 10 0 EJAEMN CCCN[C@@H](c1ccc(Br)o1)c1ccc(Cl)cc1 ZINC000035575130 202306728 /nfs/dbraw/zinc/30/67/28/202306728.db2.gz PUDLTLULTQPKEL-CQSZACIVSA-N 0 1 328.637 4.785 10 0 EJAEMN CCOc1ccc(C)cc1[C@@H](NC)c1ccc(Br)s1 ZINC000051599233 214098444 /nfs/dbraw/zinc/09/84/44/214098444.db2.gz PZQRRHOOCNMXLW-OAHLLOKOSA-N 0 1 340.286 4.527 10 0 EJAEMN Cc1cc(CNCc2cc(F)ccc2Br)c(C)s1 ZINC000049686957 214026398 /nfs/dbraw/zinc/02/63/98/214026398.db2.gz FNZPSUIVPUATKV-UHFFFAOYSA-N 0 1 328.250 4.556 10 0 EJAEMN CC(C)C[C@@H]1CSC(N[C@H](C)c2ccc(Br)cc2)=N1 ZINC000104155972 219355029 /nfs/dbraw/zinc/35/50/29/219355029.db2.gz HTLYLGMNQJLMPW-BXUZGUMPSA-N 0 1 341.318 4.617 10 0 EJAEMN CCCN[C@H](c1cc(C)oc1C)c1sccc1Br ZINC000104294036 219372042 /nfs/dbraw/zinc/37/20/42/219372042.db2.gz NMMYKMUEXWHKGY-CYBMUJFWSA-N 0 1 328.275 4.809 10 0 EJAEMN CC[C@H](Sc1nc2ccc(C)cc2[nH]1)C(=O)Nc1ccc(F)cc1 ZINC000010391357 211170531 /nfs/dbraw/zinc/17/05/31/211170531.db2.gz SCNPAMKTUBHKQJ-INIZCTEOSA-N 0 1 343.427 4.520 10 0 EJAEMN CCOc1c(Cl)cc(CNCc2ccc(F)cc2)cc1Cl ZINC000010475219 563648033 /nfs/dbraw/zinc/64/80/33/563648033.db2.gz MCMAJJNTYBFROJ-UHFFFAOYSA-N 0 1 328.214 4.821 10 0 EJAEMN CCOc1cc2nccc(Nc3ccc(OC)cc3)c2cc1OCC ZINC000054202396 214223759 /nfs/dbraw/zinc/22/37/59/214223759.db2.gz LLARBVSWYSULFS-UHFFFAOYSA-N 0 1 338.407 4.784 10 0 EJAEMN CCOc1cc2nccc(Nc3ccccc3F)c2cc1OCC ZINC000054202413 214224771 /nfs/dbraw/zinc/22/47/71/214224771.db2.gz DRPHUMBIJCFYKA-UHFFFAOYSA-N 0 1 326.371 4.915 10 0 EJAEMN O=C([O-])c1c[nH+]c2ccc(Cl)cc2c1NCc1ccccc1Cl ZINC000004226242 210147185 /nfs/dbraw/zinc/14/71/85/210147185.db2.gz RLEMSZFXKKSECI-UHFFFAOYSA-N 0 1 347.201 4.852 10 0 EJAEMN CCC1(CC)CSC(N[C@H](C)c2cccc(Br)c2)=N1 ZINC000104156628 219354069 /nfs/dbraw/zinc/35/40/69/219354069.db2.gz ZXHYJLJRFBFYBT-LLVKDONJSA-N 0 1 341.318 4.761 10 0 EJAEMN CCN[C@@H](c1sccc1Br)c1ccc(Cl)cc1 ZINC000104286915 219370239 /nfs/dbraw/zinc/37/02/39/219370239.db2.gz AAACLNGJCYJOOG-GFCCVEGCSA-N 0 1 330.678 4.863 10 0 EJAEMN 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CN[C@@H](c1cc(C)sc1C)c1ccc(F)cc1Br ZINC000035497842 213032942 /nfs/dbraw/zinc/03/29/42/213032942.db2.gz XKXCFBBZGBTEOX-CQSZACIVSA-N 0 1 328.250 4.575 10 0 EJAEMN CN[C@H](c1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000035501446 213032257 /nfs/dbraw/zinc/03/22/57/213032257.db2.gz VJOIBGQCOXPCKH-LBPRGKRZSA-N 0 1 335.028 4.658 10 0 EJAEMN CN[C@H](c1ccc(Cl)s1)c1cc(F)ccc1Br ZINC000035498433 213032378 /nfs/dbraw/zinc/03/23/78/213032378.db2.gz RMNSAFJLWYBDMS-LBPRGKRZSA-N 0 1 334.641 4.612 10 0 EJAEMN N[C@@H](c1ccc(Br)s1)c1ccc(Cl)c(Cl)c1 ZINC000035382392 202300637 /nfs/dbraw/zinc/30/06/37/202300637.db2.gz AVGQNFGPNGXMFO-LLVKDONJSA-N 0 1 337.069 4.866 10 0 EJAEMN CCN[C@H](c1ccc(C)s1)c1cc(F)ccc1Br ZINC000035510359 202305396 /nfs/dbraw/zinc/30/53/96/202305396.db2.gz BZFLCCLQUYZCKU-AWEZNQCLSA-N 0 1 328.250 4.657 10 0 EJAEMN Clc1cc(CNCc2ccco2)ccc1OCc1ccccc1 ZINC000010475372 211175273 /nfs/dbraw/zinc/17/52/73/211175273.db2.gz ATYWIORAUGIFHU-UHFFFAOYSA-N 0 1 327.811 4.802 10 0 EJAEMN COc1ccccc1CNCc1cccc(OCc2ccc(C)cc2)c1 ZINC000013720734 563716356 /nfs/dbraw/zinc/71/63/56/563716356.db2.gz ICPFREIOJDIJNT-UHFFFAOYSA-N 0 1 347.458 4.872 10 0 EJAEMN CCOc1cc2nccc(Nc3ccc(F)cc3)c2cc1OCC ZINC000054202415 214224487 /nfs/dbraw/zinc/22/44/87/214224487.db2.gz JREMVMCFSAVIMB-UHFFFAOYSA-N 0 1 326.371 4.915 10 0 EJAEMN CCCN(Cc1ccc(SC)cc1)Cc1ccnc(C(C)C)n1 ZINC000055211486 214289423 /nfs/dbraw/zinc/28/94/23/214289423.db2.gz LDFVWGNPKKOFRH-UHFFFAOYSA-N 0 1 329.513 4.734 10 0 EJAEMN CCN[C@@H](c1ccc(Br)s1)c1ccccc1Cl ZINC000040451635 213305720 /nfs/dbraw/zinc/30/57/20/213305720.db2.gz BBIHDKDGVXLHFM-CYBMUJFWSA-N 0 1 330.678 4.863 10 0 EJAEMN C[C@@H](N[C@@H](C)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000027537224 202156109 /nfs/dbraw/zinc/15/61/09/202156109.db2.gz STRWKUKMGYRLPB-NWDGAFQWSA-N 0 1 337.250 4.671 10 0 EJAEMN Clc1ccc(NCc2nc3ccc(Br)cc3[nH]2)cc1 ZINC000037599878 213160106 /nfs/dbraw/zinc/16/01/06/213160106.db2.gz SPXPQGMMYMONOK-UHFFFAOYSA-N 0 1 336.620 4.591 10 0 EJAEMN CCN[C@H](c1ccc(Cl)s1)c1ccccc1Br ZINC000035553599 213037909 /nfs/dbraw/zinc/03/79/09/213037909.db2.gz VDCLNEZVQDDRCC-ZDUSSCGKSA-N 0 1 330.678 4.863 10 0 EJAEMN CCN[C@H](c1ccc(Cl)cc1)c1ccc(Br)cc1F ZINC000035540239 213037863 /nfs/dbraw/zinc/03/78/63/213037863.db2.gz ITBVLQKXDOSAJX-OAHLLOKOSA-N 0 1 342.639 4.941 10 0 EJAEMN CCN[C@@H](c1ccc(Br)cc1)c1c(F)cccc1Cl ZINC000035539380 213037348 /nfs/dbraw/zinc/03/73/48/213037348.db2.gz HUJCBXZEZSDUCH-HNNXBMFYSA-N 0 1 342.639 4.941 10 0 EJAEMN CCN[C@@H](c1ccc(CC)s1)c1cc(F)ccc1Br ZINC000035537889 213036688 /nfs/dbraw/zinc/03/66/88/213036688.db2.gz AWFUCUJAAZYOKU-OAHLLOKOSA-N 0 1 342.277 4.911 10 0 EJAEMN CN[C@@H](c1ccc(Cl)s1)c1cc(Br)ccc1F ZINC000035498126 213032611 /nfs/dbraw/zinc/03/26/11/213032611.db2.gz CFMVWKNRQAASOP-GFCCVEGCSA-N 0 1 334.641 4.612 10 0 EJAEMN CN[C@@H](c1cc(C)sc1C)c1cc(F)ccc1Br ZINC000035497800 213032477 /nfs/dbraw/zinc/03/24/77/213032477.db2.gz DYSWVENQUCYMMJ-AWEZNQCLSA-N 0 1 328.250 4.575 10 0 EJAEMN CCN[C@@H](c1cc(C)sc1C)c1cc(Br)ccc1F ZINC000035552211 213037944 /nfs/dbraw/zinc/03/79/44/213037944.db2.gz FFLAZNCIPOKXPM-HNNXBMFYSA-N 0 1 342.277 4.965 10 0 EJAEMN CN[C@H](c1ccc(Cl)s1)c1ccc(Br)cc1F ZINC000035498118 202304834 /nfs/dbraw/zinc/30/48/34/202304834.db2.gz UCMKFZAOHSYTEO-LBPRGKRZSA-N 0 1 334.641 4.612 10 0 EJAEMN Cc1ccc(Nc2nc(Nc3ccncc3)nc3ccccc32)cc1 ZINC000072260461 216085522 /nfs/dbraw/zinc/08/55/22/216085522.db2.gz XNJNSUKGHTXFCJ-UHFFFAOYSA-N 0 1 327.391 4.820 10 0 EJAEMN Cc1c([C@H](C)NCc2ccncc2)cnn1-c1cccc2ccccc21 ZINC000012320617 211346675 /nfs/dbraw/zinc/34/66/75/211346675.db2.gz ZJYKDFFRKIWKOS-INIZCTEOSA-N 0 1 342.446 4.580 10 0 EJAEMN