smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cccc1/C=C1/SC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000027229442 202152325 /nfs/dbraw/zinc/15/23/25/202152325.db2.gz KQYFBVNRWKFVRW-UKTHLTGXSA-N 0 0 334.853 4.084 10 10 EICERN C[C@@H](c1ccccc1O)N(C)C(=O)c1csc(Br)c1 ZINC000037846383 202370977 /nfs/dbraw/zinc/37/09/77/202370977.db2.gz VCSSMOHJYQONFX-VIFPVBQESA-N 0 0 340.242 4.049 10 10 EICERN Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(N)cc1 ZINC000038051657 202093413 /nfs/dbraw/zinc/09/34/13/202093413.db2.gz PWDRIAJDRVRFOT-UHFFFAOYSA-N 0 0 347.256 4.219 10 10 EICERN C[C@H](c1ccccc1O)N(C)C(=O)c1ccc(Br)s1 ZINC000038089649 202392401 /nfs/dbraw/zinc/39/24/01/202392401.db2.gz QUICMRANXBQSQC-SECBINFHSA-N 0 0 340.242 4.049 10 10 EICERN O=C(C(=O)c1ccccc1Cl)c1ccc(Br)s1 ZINC000090549753 201372009 /nfs/dbraw/zinc/37/20/09/201372009.db2.gz UKZNOVVOHNLWAV-UHFFFAOYSA-N 0 0 329.602 4.230 10 10 EICERN COc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1 ZINC000003072068 201555885 /nfs/dbraw/zinc/55/58/85/201555885.db2.gz JOIUSYQOJVFCNX-OQLLNIDSSA-N 0 0 345.420 4.240 10 10 EICERN CC(=O)C(=NNc1ccc(Cl)cc1C)C(=O)Nc1ccccc1 ZINC000111893116 204376525 /nfs/dbraw/zinc/37/65/25/204376525.db2.gz XLSCUTKKIMDIKT-BZROSYFNSA-N 0 0 329.787 4.328 10 10 EICERN Cc1ccc(C)n1-c1ccc(S(=O)(=O)c2cccc(C)c2)cc1 ZINC000048533474 564031805 /nfs/dbraw/zinc/03/18/05/564031805.db2.gz DNDHUOIDTSGGQF-UHFFFAOYSA-N 0 0 325.433 4.235 10 10 EICERN Cc1ccc(C2=N[C@@H](c3cccnc3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000058138779 564177343 /nfs/dbraw/zinc/17/73/43/564177343.db2.gz HHJWZLSIVDDVSA-IFMALSPDSA-N 0 0 343.430 4.318 10 10 EICERN Cc1ccc(C2=N[C@H](c3cccnc3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000058138769 564177359 /nfs/dbraw/zinc/17/73/59/564177359.db2.gz HHJWZLSIVDDVSA-IRLDBZIGSA-N 0 0 343.430 4.318 10 10 EICERN CCC[C@@H]1SC(=S)N(c2ccc(Br)c(C)c2)C1=O ZINC000003615896 201360170 /nfs/dbraw/zinc/36/01/70/201360170.db2.gz KCYOLTMYVQUMST-NSHDSACASA-N 0 0 344.299 4.291 10 10 EICERN CCN(CC)c1ccc(NC(=O)/C=C\c2ccc(N(C)C)cc2)cc1 ZINC000033345922 202259953 /nfs/dbraw/zinc/25/99/53/202259953.db2.gz YKNUSIRNBROMFZ-SXGWCWSVSA-N 0 0 337.467 4.251 10 10 EICERN CC[C@@H](Nc1ccc(OC)nc1)c1cc(Br)ccc1O ZINC000019877820 212078979 /nfs/dbraw/zinc/07/89/79/212078979.db2.gz NMWPMGXVAVBNSX-CYBMUJFWSA-N 0 0 337.217 4.122 10 10 EICERN C[C@H](Nc1ccc(I)cc1)c1ccccc1O ZINC000020477749 202044027 /nfs/dbraw/zinc/04/40/27/202044027.db2.gz PJECLLFHNFSCKH-JTQLQIEISA-N 0 0 339.176 4.170 10 10 EICERN Cc1ccc(NCc2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000226241431 201037834 /nfs/dbraw/zinc/03/78/34/201037834.db2.gz XCXGHUSCBYNARK-UHFFFAOYSA-N 0 0 325.412 4.424 10 10 EICERN CCCCC(=O)N[C@@H](c1cccs1)c1ccc2cccnc2c1O ZINC000002921294 564153085 /nfs/dbraw/zinc/15/30/85/564153085.db2.gz KLBYZTWIEWFYER-GOSISDBHSA-N 0 0 340.448 4.398 10 10 EICERN CC1=NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1 ZINC000012524570 201851482 /nfs/dbraw/zinc/85/14/82/201851482.db2.gz BBOIFOBVWJBYCF-SKRUYSPESA-N 0 0 331.419 4.115 10 10 EICERN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1ccccc1Cl ZINC000016904687 201981349 /nfs/dbraw/zinc/98/13/49/201981349.db2.gz RYDWFCCDPOJUCU-ZSOIEALJSA-N 0 0 330.796 4.128 10 10 EICERN COc1ccc(C2=C/C(=C/c3ccc(Br)o3)C(=O)O2)cc1 ZINC000059425904 202777424 /nfs/dbraw/zinc/77/74/24/202777424.db2.gz VFUCFGAIPPSNDF-FLIBITNWSA-N 0 0 347.164 4.032 10 10 EICERN O=[N+]([O-])c1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)c1 ZINC000004409669 210188493 /nfs/dbraw/zinc/18/84/93/210188493.db2.gz PADQUVZDTGNTLH-HDMKZQKVSA-N 0 0 337.335 4.330 10 10 EICERN CC1CCC(CC[NH2+]Cc2cccc(Br)c2[O-])CC1 ZINC000070538409 563919674 /nfs/dbraw/zinc/91/96/74/563919674.db2.gz QWJZYVHFIKCDGK-UHFFFAOYSA-N 0 0 326.278 4.461 10 10 EICERN CCCCC(=O)N[C@H](c1cccs1)c1ccc2cccnc2c1O ZINC000002921291 564153067 /nfs/dbraw/zinc/15/30/67/564153067.db2.gz KLBYZTWIEWFYER-SFHVURJKSA-N 0 0 340.448 4.398 10 10 EICERN CCNc1ccc(/N=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000100509750 219101505 /nfs/dbraw/zinc/10/15/05/219101505.db2.gz KMEDWEBXYFFHFO-QURGRASLSA-N 0 0 335.411 4.332 10 10 EICERN O=C1c2ccccc2C(=O)c2c(/N=N/N(O)c3ccccc3)cccc21 ZINC000101584481 219141896 /nfs/dbraw/zinc/14/18/96/219141896.db2.gz QDIJYZWHBXJRFW-QURGRASLSA-N 0 0 343.342 4.357 10 10 EICERN Nc1ccc(CCOc2ccc(Cl)cc2Br)cc1 ZINC000035677327 213044640 /nfs/dbraw/zinc/04/46/40/213044640.db2.gz UPNPECGPHOAGAO-UHFFFAOYSA-N 0 0 326.621 4.306 10 10 EICERN Cc1ccc(N2C(=O)/C(=C\c3cccn3C)SC2=S)c(C)c1 ZINC000027229427 212550505 /nfs/dbraw/zinc/55/05/05/212550505.db2.gz QFTLCQAWGCEBDF-XNTDXEJSSA-N 0 0 328.462 4.048 10 10 EICERN CC[C@@H]([NH2+]Cc1cccc(Br)c1[O-])c1cccs1 ZINC000049529693 214015030 /nfs/dbraw/zinc/01/50/30/214015030.db2.gz AOPXRAJBWKGCAA-GFCCVEGCSA-N 0 0 326.259 4.457 10 10 EICERN Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000005419856 210460816 /nfs/dbraw/zinc/46/08/16/210460816.db2.gz BYGSHXHLDPUXIF-UHFFFAOYSA-N 0 0 342.398 4.405 10 10 EICERN Nc1c(Cl)c(Cl)c(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000039249032 213233228 /nfs/dbraw/zinc/23/32/28/213233228.db2.gz HHFOGWSVJWFWEY-UHFFFAOYSA-N 0 0 326.566 4.004 10 10 EICERN Cc1ccsc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccco1 ZINC000035678375 213045263 /nfs/dbraw/zinc/04/52/63/213045263.db2.gz CGVZDTNJMNBNIM-QINSGFPZSA-N 0 0 334.400 4.484 10 10 EICERN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCc1ccccc1 ZINC000012410868 211372443 /nfs/dbraw/zinc/37/24/43/211372443.db2.gz SEQJYIXCEJRACN-JXAWBTAJSA-N 0 0 337.398 4.002 10 10 EICERN CC(C)=CCc1c(O)c(O)ccc1[C@H]1CCc2ccc(O)cc2O1 ZINC000049047502 563982971 /nfs/dbraw/zinc/98/29/71/563982971.db2.gz MVHAAGZZSATGDD-GOSISDBHSA-N 0 0 326.392 4.378 10 10 biogenic EICERN Cc1cccc(N2C(=O)/C(=C\c3cccn3C)SC2=S)c1C ZINC000006068921 564073321 /nfs/dbraw/zinc/07/33/21/564073321.db2.gz IEQHNQOSZKASIB-XNTDXEJSSA-N 0 0 328.462 4.048 10 10 EICERN CCC[C@H]1SC(=S)N(c2ccc(Br)c(C)c2)C1=O ZINC000003615900 210066917 /nfs/dbraw/zinc/06/69/17/210066917.db2.gz KCYOLTMYVQUMST-LLVKDONJSA-N 0 0 344.299 4.291 10 10 EICERN COC(=O)c1sc2nc(-c3cccs3)c3c(c2c1N)CCCC3 ZINC000040568271 213352151 /nfs/dbraw/zinc/35/21/51/213352151.db2.gz UFTVPXCUQSERIY-UHFFFAOYSA-N 0 0 344.461 4.272 10 10 EICERN CCC1(C[C@@]2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O ZINC000038305543 213208032 /nfs/dbraw/zinc/20/80/32/213208032.db2.gz PMAAYIYCDXGUAP-FQEVSTJZSA-N 0 0 340.806 4.431 10 10 in-vitro EICERN CCC1(C[C@]2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O ZINC000043058514 213554443 /nfs/dbraw/zinc/55/44/43/213554443.db2.gz PMAAYIYCDXGUAP-HXUWFJFHSA-N 0 0 340.806 4.431 10 10 in-vitro EICERN CC[C@H]([NH2+]Cc1cccc(Br)c1[O-])c1cccs1 ZINC000049529692 214015376 /nfs/dbraw/zinc/01/53/76/214015376.db2.gz AOPXRAJBWKGCAA-LBPRGKRZSA-N 0 0 326.259 4.457 10 10 EICERN Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C)cc1 ZINC000013762065 211632874 /nfs/dbraw/zinc/63/28/74/211632874.db2.gz JULPDIIDMNHGEC-UHFFFAOYSA-N 0 0 325.433 4.165 10 10 EICERN Cc1ccc(N2C(=O)/C(=C\c3cccn3C)SC2=S)cc1C ZINC000006065261 210584049 /nfs/dbraw/zinc/58/40/49/210584049.db2.gz NQUCYQJXJFYDHW-XNTDXEJSSA-N 0 0 328.462 4.048 10 10 EICERN Cc1ccc(C2=N[C@@H](c3cccnc3)N[C@H](c3ccccc3O)C2)cc1 ZINC000058138760 564177361 /nfs/dbraw/zinc/17/73/61/564177361.db2.gz HHJWZLSIVDDVSA-RBBKRZOGSA-N 0 0 343.430 4.318 10 10 EICERN COC(=O)c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000004168331 210137644 /nfs/dbraw/zinc/13/76/44/210137644.db2.gz QOJLCDHPSFFGKY-AHIWAGSCSA-N 0 0 340.810 4.348 10 10 EICERN Cc1cc(C)cc(NCc2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000226241439 242091121 /nfs/dbraw/zinc/09/11/21/242091121.db2.gz LRMSVDJNYXQCPJ-UHFFFAOYSA-N 0 0 325.412 4.424 10 10 EICERN COc1ccc(O)c([C@@H](C)Nc2ccc(Br)cc2F)c1 ZINC000019908028 212082105 /nfs/dbraw/zinc/08/21/05/212082105.db2.gz HHAIJRBHZJCWCV-SECBINFHSA-N 0 0 340.192 4.476 10 10 EICERN O=[N+]([O-])c1ccc([C@H]2Nc3cc([N+](=O)[O-])ccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000005394871 210457075 /nfs/dbraw/zinc/45/70/75/210457075.db2.gz HVSGYSDFVTWWQQ-UWWQBHOKSA-N 0 0 337.335 4.330 10 10 EICERN Oc1ccccc1/N=N/[C@@]1(Cl)C=C(c2ccccc2)C=C[C@@H]1O ZINC000100378519 219097352 /nfs/dbraw/zinc/09/73/52/219097352.db2.gz WXYLLRSSOZMYKR-XJUSPUEMSA-N 0 0 326.783 4.425 10 10 EICERN CCCC[C@@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003615711 210065991 /nfs/dbraw/zinc/06/59/91/210065991.db2.gz DDHDUSQYKKLIJV-NSHDSACASA-N 0 0 344.299 4.373 10 10 EICERN Cc1ccc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)o1 ZINC000033337565 212928393 /nfs/dbraw/zinc/92/83/93/212928393.db2.gz FPPPOZPYJDRHCT-OQLLNIDSSA-N 0 0 334.297 4.413 10 10 EICERN COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Nc1ccccc1 ZINC000000010261 208549263 /nfs/dbraw/zinc/54/92/63/208549263.db2.gz XPDZXXBEUARZJT-UHFFFAOYSA-N 0 0 348.402 4.393 10 10 EICERN O=[N+]([O-])c1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000169682598 564017162 /nfs/dbraw/zinc/01/71/62/564017162.db2.gz PADQUVZDTGNTLH-RVKKMQEKSA-N 0 0 337.335 4.330 10 10 EICERN CN(Cc1ncc(-c2ccccc2Cl)o1)Cc1ccccc1O ZINC000072629610 1045791532 /nfs/dbraw/zinc/79/15/32/1045791532.db2.gz BPEQMMAVGWVNLH-UHFFFAOYSA-N 0 0 328.799 4.333 10 10 EICERN Cc1cccc(NC=C2SC(=S)N(c3ccccc3)C2=O)c1 ZINC000040869602 213395776 /nfs/dbraw/zinc/39/57/76/213395776.db2.gz VYWRCOSGSXAWNL-PTNGSMBKSA-N 0 0 326.446 4.313 10 10 EICERN C[C@H](c1ccccc1O)N(C)C(=O)c1csc(Br)c1 ZINC000037846384 213170392 /nfs/dbraw/zinc/17/03/92/213170392.db2.gz VCSSMOHJYQONFX-SECBINFHSA-N 0 0 340.242 4.049 10 10 EICERN C[C@@H](Nc1cc(Br)ccc1F)c1cc(O)ccc1O ZINC000036751160 213116059 /nfs/dbraw/zinc/11/60/59/213116059.db2.gz OFWNHSJLBWKUKZ-MRVPVSSYSA-N 0 0 326.165 4.173 10 10 EICERN Oc1ccc(CNc2ccc(Br)cc2Cl)c(O)c1 ZINC000037392317 213143748 /nfs/dbraw/zinc/14/37/48/213143748.db2.gz XBHHEXMTQXJTJP-UHFFFAOYSA-N 0 0 328.593 4.126 10 10 EICERN C[C@@H](Nc1ccc(Br)cc1F)c1cc(O)ccc1O ZINC000019908025 212081793 /nfs/dbraw/zinc/08/17/93/212081793.db2.gz PKMMSNOGAIOKNX-MRVPVSSYSA-N 0 0 326.165 4.173 10 10 EICERN CC(=O)C(=NNc1ccc(Cl)cc1C)C(=O)Nc1ccccc1 ZINC000111893120 220218140 /nfs/dbraw/zinc/21/81/40/220218140.db2.gz XLSCUTKKIMDIKT-MODMUFLJSA-N 0 0 329.787 4.328 10 10 EICERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)c(F)c1 ZINC000012469270 211390461 /nfs/dbraw/zinc/39/04/61/211390461.db2.gz MTLQXCZVXIWMHD-AQTBWJFISA-N 0 0 349.409 4.232 10 10 EICERN O=C1N=C(N2CCCC2)S/C1=C/c1ccc(Cl)cc1Cl ZINC000005567834 563540392 /nfs/dbraw/zinc/54/03/92/563540392.db2.gz SCPOCBFONHKARO-KPKJPENVSA-N 0 0 327.236 4.060 10 10 EICERN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000100249950 219095586 /nfs/dbraw/zinc/09/55/86/219095586.db2.gz MIIVYOOIDDKQJL-FOWTUZBSSA-N 0 0 341.798 4.033 10 10 EICERN O=C1/C(=C\c2ccccc2O)SC(=S)N1c1cccc(Cl)c1 ZINC000003109957 209965465 /nfs/dbraw/zinc/96/54/65/209965465.db2.gz OJALOFAFJAOXTQ-RIYZIHGNSA-N 0 0 347.848 4.451 10 10 EICERN CC[C@@H](Oc1ccc(N)cc1)C(=O)c1ccc(Br)cc1 ZINC000040354111 213292494 /nfs/dbraw/zinc/29/24/94/213292494.db2.gz OSGUEMLDVYYRNR-OAHLLOKOSA-N 0 0 334.213 4.072 10 10 EICERN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cccc(F)c1 ZINC000102881672 219237515 /nfs/dbraw/zinc/23/75/15/219237515.db2.gz GTSUSDIPOSBYOE-SFQUDFHCSA-N 0 0 341.361 4.464 10 10 EICERN CC[NH2+]Cc1ccc(Br)cc1Sc1nccs1 ZINC000104293413 219371023 /nfs/dbraw/zinc/37/10/23/219371023.db2.gz YDUJMPYMCUXBJH-UHFFFAOYSA-N 0 0 329.288 4.166 10 10 EICERN Nc1ccc(CCOc2ccc(Br)cc2Cl)cc1 ZINC000035677383 213044854 /nfs/dbraw/zinc/04/48/54/213044854.db2.gz ZAJJPPUTYSAYMJ-UHFFFAOYSA-N 0 0 326.621 4.306 10 10 EICERN CCN(CC)/N=N/c1ccc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000005313729 563525982 /nfs/dbraw/zinc/52/59/82/563525982.db2.gz ICYOXASGVUNDJD-QZQOTICOSA-N 0 0 341.798 4.456 10 10 EICERN CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000100374371 219097332 /nfs/dbraw/zinc/09/73/32/219097332.db2.gz VIPATEVXXXQLLF-VHEBQXMUSA-N 0 0 328.372 4.137 10 10 EICERN CC[C@H](Oc1ccc(N)cc1)C(=O)c1ccc(Br)cc1 ZINC000040354109 213292316 /nfs/dbraw/zinc/29/23/16/213292316.db2.gz OSGUEMLDVYYRNR-HNNXBMFYSA-N 0 0 334.213 4.072 10 10 EICERN C[C@H](Nc1ccc(Br)cc1F)c1cc(O)ccc1O ZINC000019908026 212081635 /nfs/dbraw/zinc/08/16/35/212081635.db2.gz PKMMSNOGAIOKNX-QMMMGPOBSA-N 0 0 326.165 4.173 10 10 EICERN Cc1ccc(C2=N[C@H](c3cccnc3)N[C@H](c3ccccc3O)C2)cc1 ZINC000058138752 564177341 /nfs/dbraw/zinc/17/73/41/564177341.db2.gz HHJWZLSIVDDVSA-UNMCSNQZSA-N 0 0 343.430 4.318 10 10 EICERN O=C1/C(=C\c2ccncc2)SC(=S)N1c1cccc(Cl)c1 ZINC000004543572 210219473 /nfs/dbraw/zinc/21/94/73/210219473.db2.gz NTVGFVKYIHYARN-MDWZMJQESA-N 0 0 332.837 4.141 10 10 EICERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005283600 563525248 /nfs/dbraw/zinc/52/52/48/563525248.db2.gz WPOIVMFGQINIKM-QKLQHJQFSA-N 0 0 349.390 4.380 10 10 EICERN O=[N+]([O-])c1ccc([C@H]2Nc3cc([N+](=O)[O-])ccc3[C@H]3C=CC[C@H]32)cc1 ZINC000005394869 563531197 /nfs/dbraw/zinc/53/11/97/563531197.db2.gz HVSGYSDFVTWWQQ-QGPMSJSTSA-N 0 0 337.335 4.330 10 10 EICERN CCc1ccc(NCc2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000226242219 564117168 /nfs/dbraw/zinc/11/71/68/564117168.db2.gz ZMJHLLURNKYCDT-UHFFFAOYSA-N 0 0 325.412 4.370 10 10 EICERN Cc1nc2sc(C(=O)Oc3ccccc3)c(N)c2c2c1CCCC2 ZINC000040568347 213352382 /nfs/dbraw/zinc/35/23/82/213352382.db2.gz XVWRBVSEGNVVTA-UHFFFAOYSA-N 0 0 338.432 4.285 10 10 EICERN CCN(CC)c1ccc(C=C2SC(Nc3ccccc3)=NC2=O)o1 ZINC000039127366 213231741 /nfs/dbraw/zinc/23/17/41/213231741.db2.gz QOGLLSCOBXXJHB-NTCAYCPXSA-N 0 0 341.436 4.208 10 10 EICERN CCN(CC)c1ccc(CNc2ccc(OC)cc2)cc1[N+](=O)[O-] ZINC000226241519 242090977 /nfs/dbraw/zinc/09/09/77/242090977.db2.gz CYQVIJCKCKJKKM-UHFFFAOYSA-N 0 0 329.400 4.062 10 10 EICERN CCCC[C@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003615713 210065839 /nfs/dbraw/zinc/06/58/39/210065839.db2.gz DDHDUSQYKKLIJV-LLVKDONJSA-N 0 0 344.299 4.373 10 10 EICERN C[C@H](Nc1cc(Br)ccc1F)c1cc(O)ccc1O ZINC000036751157 213115701 /nfs/dbraw/zinc/11/57/01/213115701.db2.gz OFWNHSJLBWKUKZ-QMMMGPOBSA-N 0 0 326.165 4.173 10 10 EICERN Cc1cccc(NCc2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C ZINC000226241420 242091706 /nfs/dbraw/zinc/09/17/06/242091706.db2.gz DKTOVDIIUUVRBA-UHFFFAOYSA-N 0 0 325.412 4.424 10 10 EICERN Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccncc3)c(O)c2n1 ZINC000019849827 212076356 /nfs/dbraw/zinc/07/63/56/212076356.db2.gz NXNUXRJRVKIREV-LJQANCHMSA-N 0 0 342.402 4.240 10 10 EICERN Cc1cccc(N2C(=O)/C(=C\c3cccc(O)c3)SC2=S)c1 ZINC000005214041 210415272 /nfs/dbraw/zinc/41/52/72/210415272.db2.gz RRGDRMDEIQXULG-XNTDXEJSSA-N 0 0 327.430 4.106 10 10 EICERN O=C1NC(=S)SC1=CC1=CC(=NNc2ccccc2)C=CC1=O ZINC000103305790 219288707 /nfs/dbraw/zinc/28/87/07/219288707.db2.gz KTPJNMCGSNXXTD-QEDPKASPSA-N 0 0 341.417 4.296 10 10 EICERN C[C@@H](Nc1ccc(I)cc1)c1ccccc1O ZINC000020477747 212135768 /nfs/dbraw/zinc/13/57/68/212135768.db2.gz PJECLLFHNFSCKH-SNVBAGLBSA-N 0 0 339.176 4.170 10 10 EICERN C[C@@H](Nc1ccc(Br)cc1F)c1ccc(O)cc1O ZINC000019908006 212082126 /nfs/dbraw/zinc/08/21/26/212082126.db2.gz JBEJQSHYLOBLCZ-MRVPVSSYSA-N 0 0 326.165 4.173 10 10 EICERN COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)c(OC)c1 ZINC000017242851 211961733 /nfs/dbraw/zinc/96/17/33/211961733.db2.gz LXQFANHJSZJDED-LICLKQGHSA-N 0 0 339.416 4.073 10 10 EICERN O=[N+]([O-])c1ccccc1[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@@H]2C=CC[C@@H]21 ZINC000013634845 211596122 /nfs/dbraw/zinc/59/61/22/211596122.db2.gz CLXVLQZKEKFOOF-PEBVRCNWSA-N 0 0 337.335 4.330 10 10 EICERN Cc1ccc(NCc2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1C ZINC000226241410 257843940 /nfs/dbraw/zinc/84/39/40/257843940.db2.gz PCVBWRBRGNUGRV-UHFFFAOYSA-N 0 0 325.412 4.424 10 10 EICERN Oc1ccccc1/N=N/[C@]1(Cl)C=C(c2ccccc2)C=C[C@@H]1O ZINC000100378527 219097810 /nfs/dbraw/zinc/09/78/10/219097810.db2.gz WXYLLRSSOZMYKR-JDGZLABWSA-N 0 0 326.783 4.425 10 10 EICERN Oc1ccc(F)cc1C1=NN[C@@H](c2ccc(Cl)cc2Cl)C1 ZINC000038183361 213204725 /nfs/dbraw/zinc/20/47/25/213204725.db2.gz HWBJFKDTEKBUFM-CYBMUJFWSA-N 0 0 325.170 4.277 10 10 EICERN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000012413428 211373978 /nfs/dbraw/zinc/37/39/78/211373978.db2.gz SLVQHDVHKFFUCN-MHWRWJLKSA-N 0 0 347.842 4.059 10 10 EICERN O=C1/C(=C\C2=Cc3ccccc3OC2)SC(=S)N1C1CCCC1 ZINC000096465740 218845854 /nfs/dbraw/zinc/84/58/54/218845854.db2.gz WDBQMMUXSILDQN-MHWRWJLKSA-N 0 0 343.473 4.149 10 10 EICERN Cc1c([O-])c(C[NH+](C)C)cc2c(=O)c(-c3cc4ccccc4o3)coc12 ZINC000000517668 564020474 /nfs/dbraw/zinc/02/04/74/564020474.db2.gz AYZJYJGWVVVFBI-UHFFFAOYSA-N 0 0 349.386 4.282 10 10 EICERN Oc1cccc([C@H](Nc2nccs2)c2ccc3cccnc3c2O)c1 ZINC000001094854 209709948 /nfs/dbraw/zinc/70/99/48/209709948.db2.gz UUVFMWBOSPFVIZ-INIZCTEOSA-N 0 0 349.415 4.304 10 10 EICERN Cc1ccc(O)c(CNc2c(F)cc(F)cc2Br)c1 ZINC000071407006 215770406 /nfs/dbraw/zinc/77/04/06/215770406.db2.gz SLALIPPOTVOZLX-UHFFFAOYSA-N 0 0 328.156 4.353 10 10 EICERN Nc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000020327252 212119493 /nfs/dbraw/zinc/11/94/93/212119493.db2.gz DZUUEFFUVVHOGH-OVCLIPMQSA-N 0 0 344.414 4.500 10 10 EICERN C[C@H](Nc1ccc(Br)cc1F)c1ccc(O)cc1O ZINC000019908007 212081445 /nfs/dbraw/zinc/08/14/45/212081445.db2.gz JBEJQSHYLOBLCZ-QMMMGPOBSA-N 0 0 326.165 4.173 10 10 EICERN CC(=O)C(=NNc1ccc(Cl)cc1C)C(=O)Nc1ccccc1 ZINC000111893123 220217636 /nfs/dbraw/zinc/21/76/36/220217636.db2.gz XLSCUTKKIMDIKT-FVGNFYTDSA-N 0 0 329.787 4.328 10 10 EICERN O=C(c1ccccc1)[C@]1(c2ccccc2)NN=C(c2ccccc2)S1 ZINC000002395934 209847487 /nfs/dbraw/zinc/84/74/87/209847487.db2.gz VNWOBUCJUJZTED-OAQYLSRUSA-N 0 0 344.439 4.421 10 10 EICERN C[C@@H](c1ccccc1O)N(C)C(=O)c1ccc(Br)s1 ZINC000038089648 213200668 /nfs/dbraw/zinc/20/06/68/213200668.db2.gz QUICMRANXBQSQC-VIFPVBQESA-N 0 0 340.242 4.049 10 10 EICERN Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000005421832 210460500 /nfs/dbraw/zinc/46/05/00/210460500.db2.gz LTOKWJHRFGVTLE-UHFFFAOYSA-N 0 0 331.396 4.195 10 10 EICERN COc1cc(N2CCCCC2)ccc1C=C1SC(=S)NC1=O ZINC000056669467 536827779 /nfs/dbraw/zinc/82/77/79/536827779.db2.gz NTYAYRBULMWIJI-ZROIWOOFSA-N 0 0 334.466 4.015 10 10 EICERN CCCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)SC1=S ZINC000040570609 213352610 /nfs/dbraw/zinc/35/26/10/213352610.db2.gz AHEYFLPEDLGCGI-GDNBJRDFSA-N 0 0 330.478 4.478 10 10 EICERN Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccncc3)c(O)c2n1 ZINC000019849825 212076376 /nfs/dbraw/zinc/07/63/76/212076376.db2.gz NXNUXRJRVKIREV-IBGZPJMESA-N 0 0 342.402 4.240 10 10 EICERN CC[C@H](Nc1ccc(OC)nc1)c1cc(Br)ccc1O ZINC000019877821 212078453 /nfs/dbraw/zinc/07/84/53/212078453.db2.gz NMWPMGXVAVBNSX-ZDUSSCGKSA-N 0 0 337.217 4.122 10 10 EICERN Cc1nc2sc(C(=O)OC3CCCC3)c(N)c2c2c1CCCC2 ZINC000040568345 213352514 /nfs/dbraw/zinc/35/25/14/213352514.db2.gz OBSRDFFVGNXXLW-UHFFFAOYSA-N 0 0 330.453 4.165 10 10 EICERN O=[N+]([O-])c1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)c1 ZINC000004409676 210189806 /nfs/dbraw/zinc/18/98/06/210189806.db2.gz PADQUVZDTGNTLH-RLFYNMQTSA-N 0 0 337.335 4.330 10 10 EICERN COC(=O)c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 ZINC000004168328 210137970 /nfs/dbraw/zinc/13/79/70/210137970.db2.gz QOJLCDHPSFFGKY-DCGLDWPTSA-N 0 0 340.810 4.348 10 10 EICERN COc1ccc(O)c([C@H](C)Nc2ccc(Br)cc2F)c1 ZINC000019908029 212082091 /nfs/dbraw/zinc/08/20/91/212082091.db2.gz HHAIJRBHZJCWCV-VIFPVBQESA-N 0 0 340.192 4.476 10 10 EICERN CC(=O)C(=NNc1ccc(Cl)cc1C)C(=O)Nc1ccccc1 ZINC000111893113 220217814 /nfs/dbraw/zinc/21/78/14/220217814.db2.gz XLSCUTKKIMDIKT-JHBCHSCWSA-N 0 0 329.787 4.328 10 10 EICERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005283599 563525244 /nfs/dbraw/zinc/52/52/44/563525244.db2.gz WPOIVMFGQINIKM-ZWOKBUDYSA-N 0 0 349.390 4.380 10 10 EICERN O=C1/C(=C\C=C\c2ccco2)SC(=S)N1CCc1ccccc1 ZINC000027533597 564131048 /nfs/dbraw/zinc/13/10/48/564131048.db2.gz FELLRGNBSVYJQO-PVZXKMMOSA-N 0 0 341.457 4.280 10 10 EICERN Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000040570613 213352627 /nfs/dbraw/zinc/35/26/27/213352627.db2.gz IWMDMKWSDAGNOO-NVNXTCNLSA-N 0 0 330.478 4.334 10 10 EICERN Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000226238607 242090856 /nfs/dbraw/zinc/09/08/56/242090856.db2.gz YKQIHVZMXWYPMX-UHFFFAOYSA-N 0 0 347.443 4.063 10 10 EICERN