smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCCC3)cc1 ZINC000016186514 201972796 /nfs/dbraw/zinc/97/27/96/201972796.db2.gz YPMZSENGPQIHCS-UHFFFAOYSA-N 0 0 330.435 4.014 40 30 EIEBRN N#Cc1c(N)n(-c2ccc(F)cc2)nc1-c1cccc(C(F)(F)F)c1 ZINC000039955219 213246246 /nfs/dbraw/zinc/24/62/46/213246246.db2.gz ICTNINXTZJUKPE-UHFFFAOYSA-N 0 0 346.287 4.151 40 30 EIEBRN Cc1ccc(Cc2nnc(SCc3ccccc3C#N)o2)cc1C ZINC000020196844 202035403 /nfs/dbraw/zinc/03/54/03/202035403.db2.gz QMQUYGQEBSAPIT-UHFFFAOYSA-N 0 0 335.432 4.441 40 30 EIEBRN CSc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000032647159 212822048 /nfs/dbraw/zinc/82/20/48/212822048.db2.gz DMGBLKHCTZMIQX-UHFFFAOYSA-N 0 0 329.808 4.350 40 30 EIEBRN COc1ccc(C(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 ZINC000000037414 201425636 /nfs/dbraw/zinc/42/56/36/201425636.db2.gz MXJCOMMOOZRQGN-UHFFFAOYSA-N 0 0 348.427 4.399 40 30 EIEBRN C#CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000216781419 241209990 /nfs/dbraw/zinc/20/99/90/241209990.db2.gz ZCVXDMOXFSETTB-UHFFFAOYSA-N 0 0 349.169 4.003 40 30 EIEBRN CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 ZINC000225802563 242042235 /nfs/dbraw/zinc/04/22/35/242042235.db2.gz OTDYHURBDMKIFG-IBGZPJMESA-N 0 0 332.444 4.269 40 30 EIEBRN CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N ZINC000225806517 242045076 /nfs/dbraw/zinc/04/50/76/242045076.db2.gz OJLQMCBVUXWNLR-UHFFFAOYSA-N 0 0 344.455 4.415 40 30 EIEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 ZINC000225809419 242046436 /nfs/dbraw/zinc/04/64/36/242046436.db2.gz MIUFAVZJJZQFCK-SIFCLUCFSA-N 0 0 344.455 4.269 40 30 EIEBRN CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OCC)cc1C#N ZINC000225822184 242053308 /nfs/dbraw/zinc/05/33/08/242053308.db2.gz GVNSBBAKYGKBCT-LJQANCHMSA-N 0 0 332.444 4.271 40 30 EIEBRN CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 ZINC000225842609 242058595 /nfs/dbraw/zinc/05/85/95/242058595.db2.gz XDNJPWHRLQTGAX-LJQANCHMSA-N 0 0 332.444 4.269 40 30 EIEBRN CCCOc1ccc(NC(=O)[C@](C)(CCC)OCCC)cc1C#N ZINC000225842575 242058924 /nfs/dbraw/zinc/05/89/24/242058924.db2.gz FVRWUMIUKHOREG-IBGZPJMESA-N 0 0 332.444 4.271 40 30 EIEBRN N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1ccccc1F ZINC000225854777 242063110 /nfs/dbraw/zinc/06/31/10/242063110.db2.gz QDTPHCJRLHANAH-UHFFFAOYSA-N 0 0 339.801 4.374 40 30 EIEBRN CC(C)CCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 ZINC000225855417 242063271 /nfs/dbraw/zinc/06/32/71/242063271.db2.gz AZYVRKGDZHNHHD-UHFFFAOYSA-N 0 0 346.272 4.341 40 30 EIEBRN Cc1cccc(Cc2c(N)cc(C#N)n2CCOc2ccccc2C)c1 ZINC000225862163 242066452 /nfs/dbraw/zinc/06/64/52/242066452.db2.gz JIOPCKHIOXIEQH-UHFFFAOYSA-N 0 0 345.446 4.229 40 30 EIEBRN CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl ZINC000225875551 242067294 /nfs/dbraw/zinc/06/72/94/242067294.db2.gz LHTLVYAACJHAPJ-UHFFFAOYSA-N 0 0 338.238 4.474 40 30 EIEBRN COc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1 ZINC000225884007 242069296 /nfs/dbraw/zinc/06/92/96/242069296.db2.gz CMUQCKAAKSYXLY-UHFFFAOYSA-N 0 0 333.391 4.100 40 30 EIEBRN N#Cc1c(Br)c(C(F)(F)F)[nH]c1-c1ccc(F)cc1 ZINC000255190206 244048326 /nfs/dbraw/zinc/04/83/26/244048326.db2.gz VQAQTFRGPQETIG-UHFFFAOYSA-N 0 0 333.082 4.474 40 30 EIEBRN C=CCc1cc(C(=O)NCc2ccc(OC(C)C)cc2)ccc1OC ZINC000020112290 212103134 /nfs/dbraw/zinc/10/31/34/212103134.db2.gz YFCFPAJONKQDQN-UHFFFAOYSA-N 0 0 339.435 4.141 40 30 EIEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C=CC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000077270286 203377374 /nfs/dbraw/zinc/37/73/74/203377374.db2.gz GQJWVZYRXPVQLI-KPKYYQPRSA-N 0 0 328.452 4.226 40 30 in-vitro EIEBRN N#Cc1c(/N=C\c2cc(Br)ccc2O)sc2c1CCC2 ZINC000101206632 204002495 /nfs/dbraw/zinc/00/24/95/204002495.db2.gz BXODHNKFPZENSS-LSCVHKIXSA-N 0 0 347.237 4.327 40 30 EIEBRN C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=N\O)C(=O)[C@@]3(C)CC[C@H]21 ZINC000104052899 204095529 /nfs/dbraw/zinc/09/55/29/204095529.db2.gz YEDFYMKASYROKP-WJEWAVKBSA-N 0 0 339.435 4.117 40 30 EIEBRN N#CC1(/N=C\c2ccc3c(c2)OCO3)c2ccccc2-c2ccccc21 ZINC000104109069 204097630 /nfs/dbraw/zinc/09/76/30/204097630.db2.gz JUWIAASIFXSQAO-MSXFZWOLSA-N 0 0 338.366 4.282 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@]21CO1 ZINC000118918343 204615545 /nfs/dbraw/zinc/61/55/45/204615545.db2.gz OULYBQZTBUFJRZ-CEGNMAFCSA-N 0 0 344.495 4.461 40 30 EIEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@]3(CO3)[C@]12C ZINC000118936484 204616250 /nfs/dbraw/zinc/61/62/50/204616250.db2.gz DMBVXBMOYFKSNG-VUIPWDCGSA-N 0 0 342.479 4.102 40 30 EIEBRN CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O ZINC000019095814 212000117 /nfs/dbraw/zinc/00/01/17/212000117.db2.gz SIJCJCOPAZBUEN-UHFFFAOYSA-N 0 0 345.402 4.282 40 30 EIEBRN C=CCN(c1ccccc1CC)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224701905 204890819 /nfs/dbraw/zinc/89/08/19/204890819.db2.gz NFXCHDNYUKXSSE-UHFFFAOYSA-N 0 0 335.856 4.284 40 30 EIEBRN CC(C)c1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1 ZINC000003233145 205645175 /nfs/dbraw/zinc/64/51/75/205645175.db2.gz UWVSTEFHODUFDI-KEBDBYFISA-N 0 0 333.407 4.409 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#CCl ZINC000004758134 210272713 /nfs/dbraw/zinc/27/27/13/210272713.db2.gz SCKRQJZQWRFQPI-GCOKGBOCSA-N 0 0 348.914 4.241 40 30 EIEBRN CCOc1cccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c1 ZINC000408856890 257886902 /nfs/dbraw/zinc/88/69/02/257886902.db2.gz FGVRPUUSMJSLRR-WJDWOHSUSA-N 0 0 342.395 4.116 40 30 EIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000408706869 257892375 /nfs/dbraw/zinc/89/23/75/257892375.db2.gz GLXJFUUZSYVBPR-UHFFFAOYSA-N 0 0 336.451 4.330 40 30 EIEBRN C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O ZINC000015012789 258017396 /nfs/dbraw/zinc/01/73/96/258017396.db2.gz IWEBZCDGDMOQDB-GDNBJRDFSA-N 0 0 343.791 4.270 40 30 EIEBRN CCOc1c(Cl)cc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000023985870 262502450 /nfs/dbraw/zinc/50/24/50/262502450.db2.gz OVKPKUMFGPOYDQ-SRZZPIQSSA-N 0 0 344.798 4.170 40 30 EIEBRN CCn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21 ZINC000408932188 262505505 /nfs/dbraw/zinc/50/55/05/262505505.db2.gz USGKRHCZUFHPAB-PXLXIMEGSA-N 0 0 333.435 4.248 40 30 EIEBRN C/C(=C/C(=O)/C=C(\CC1=CCCCC1)N1CCCC1)N1CCCC1 ZINC000104225029 518410158 /nfs/dbraw/zinc/41/01/58/518410158.db2.gz YQHYGQHYGKKGSK-DQXQHDKUSA-N 0 0 328.500 4.425 40 30 EIEBRN C=CCOc1cccc(NC(=O)[C@H](C)Sc2ccc(OC)cc2)c1 ZINC000022531990 519056280 /nfs/dbraw/zinc/05/62/80/519056280.db2.gz AKKDHDDOGRSHNC-AWEZNQCLSA-N 0 0 343.448 4.379 40 30 EIEBRN C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@H]2C ZINC000038545698 519296744 /nfs/dbraw/zinc/29/67/44/519296744.db2.gz AETPGHAWXAGDBJ-PNLWMVSSSA-N 0 0 347.499 4.465 40 30 EIEBRN CCCOc1ccc(CN=Nc2ncc(-c3ccccc3)cn2)c(O)c1 ZINC000004713180 520322501 /nfs/dbraw/zinc/32/25/01/520322501.db2.gz NEQGWUGNYMQBCK-OEAKJJBVSA-N 0 0 348.406 4.084 40 30 EIEBRN CCCCOc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1 ZINC000005707766 520855204 /nfs/dbraw/zinc/85/52/04/520855204.db2.gz CHAMQCTUHKHVNT-QINSGFPZSA-N 0 0 327.405 4.272 40 30 EIEBRN COc1ccc(-c2csc(N=NCc3ccccc3OC)n2)cc1 ZINC000004980087 523164440 /nfs/dbraw/zinc/16/44/40/523164440.db2.gz SFOHTNMZXONMCG-YBFXNURJSA-N 0 0 339.420 4.273 40 30 EIEBRN Cc1cccc(C)c1NC(=O)CCCC(=O)[C@H](C#N)c1ccccc1 ZINC000006491245 524267435 /nfs/dbraw/zinc/26/74/35/524267435.db2.gz UABACJFPWNRKAW-GOSISDBHSA-N 0 0 334.419 4.289 40 30 EIEBRN COc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1O ZINC000004920161 525773675 /nfs/dbraw/zinc/77/36/75/525773675.db2.gz OFJAOOUGRUYSLA-PXLXIMEGSA-N 0 0 332.403 4.442 40 30 EIEBRN CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1C#N ZINC000225800778 534958853 /nfs/dbraw/zinc/95/88/53/534958853.db2.gz UNCQQPVELGSHOC-LJQANCHMSA-N 0 0 332.444 4.127 40 30 EIEBRN CCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C#N ZINC000225830690 535270001 /nfs/dbraw/zinc/27/00/01/535270001.db2.gz CMIORBVNTBAJIP-UHFFFAOYSA-N 0 0 344.455 4.415 40 30 EIEBRN CCCOc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 ZINC000225806616 535270140 /nfs/dbraw/zinc/27/01/40/535270140.db2.gz MLXGSBAVLFEJQA-UHFFFAOYSA-N 0 0 330.428 4.025 40 30 EIEBRN Cc1nc(N)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000034954071 563363514 /nfs/dbraw/zinc/36/35/14/563363514.db2.gz BSPOEDFMMAQSPP-UHFFFAOYSA-N 0 0 330.347 4.086 40 30 EIEBRN CCOc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1 ZINC000408530193 563417318 /nfs/dbraw/zinc/41/73/18/563417318.db2.gz JACUDPKBDZTCBD-ATVHPVEESA-N 0 0 338.432 4.285 40 30 EIEBRN N#Cc1ccccc1CO/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000408593032 563492737 /nfs/dbraw/zinc/49/27/37/563492737.db2.gz OGVGJFUBWXCMCL-MTJSOVHGSA-N 0 0 347.330 4.277 40 30 EIEBRN CCN(C(=S)SCS/C(=N/C#N)SC)c1ccccc1 ZINC000004244990 563498432 /nfs/dbraw/zinc/49/84/32/563498432.db2.gz GVKPHZNOEUVQRZ-NTCAYCPXSA-N 0 0 341.552 4.422 40 30 EIEBRN Clc1ccc2c(c1)nccc2NN=Cc1ccc2c(c1)OCO2 ZINC000004854964 563513851 /nfs/dbraw/zinc/51/38/51/563513851.db2.gz BPBIPPQSKQHMNZ-AWQFTUOYSA-N 0 0 325.755 4.063 40 30 EIEBRN COc1ccccc1/C=C1\S/C(=N\c2cc(C)ccc2C)NC1=O ZINC000005376401 563530022 /nfs/dbraw/zinc/53/00/22/563530022.db2.gz QOBNSJZCDJKZIW-BOPFTXTBSA-N 0 0 338.432 4.204 40 30 EIEBRN Cn1cccc1/C=C1/S/C(=N\c2cccc3ccccc32)NC1=O ZINC000005520419 563536472 /nfs/dbraw/zinc/53/64/72/563536472.db2.gz GNXCAQMGXSFPEP-SFQUDFHCSA-N 0 0 333.416 4.070 40 30 EIEBRN CCCCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000006635085 563575477 /nfs/dbraw/zinc/57/54/77/563575477.db2.gz VZDNXRUKHUDTIV-NSHDSACASA-N 0 0 349.525 4.138 40 30 EIEBRN O=C(/C=C/N1CCC(=Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000006863974 563589293 /nfs/dbraw/zinc/58/92/93/563589293.db2.gz NHFUPOCEKKYUJY-NTCAYCPXSA-N 0 0 348.402 4.471 40 30 EIEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3Cl)S2)cc1 ZINC000007275666 563599001 /nfs/dbraw/zinc/59/90/01/563599001.db2.gz FRHLHMGAVWKJDH-GDNBJRDFSA-N 0 0 344.823 4.240 40 30 EIEBRN Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2O)S1 ZINC000408738703 563635716 /nfs/dbraw/zinc/63/57/16/563635716.db2.gz MRRWMDPCDLGGII-DHDCSXOGSA-N 0 0 344.823 4.246 40 30 EIEBRN COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000009195247 563642687 /nfs/dbraw/zinc/64/26/87/563642687.db2.gz LWIDUCSKUBYIMU-DJKKODMXSA-N 0 0 339.222 4.134 40 30 EIEBRN Cc1n[nH]c(=S)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000036289635 563644399 /nfs/dbraw/zinc/64/43/99/563644399.db2.gz RZLSBKGHWBBXGT-VXLYETTFSA-N 0 0 346.500 4.432 40 30 EIEBRN CCCCOC1(NC(=O)c2cccc(Cl)c2)C(C)=CC(=O)C=C1C ZINC000016807575 563824447 /nfs/dbraw/zinc/82/44/47/563824447.db2.gz SHPSZOYEXKYXHK-UHFFFAOYSA-N 0 0 347.842 4.058 40 30 EIEBRN Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1Cl ZINC000095707854 563977639 /nfs/dbraw/zinc/97/76/39/563977639.db2.gz KOWDGPQRRXTYBE-UHFFFAOYSA-N 0 0 334.569 4.296 40 30 EIEBRN C=CCNC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 ZINC000224201541 563993411 /nfs/dbraw/zinc/99/34/11/563993411.db2.gz WKGQTDICQOQGIU-UHFFFAOYSA-N 0 0 345.826 4.152 40 30 EIEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2o1 ZINC000005034301 563993862 /nfs/dbraw/zinc/99/38/62/563993862.db2.gz XTGZIZLWQHSUSZ-UHFFFAOYSA-N 0 0 343.795 4.084 40 30 EIEBRN C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccccc1OC ZINC000224385918 563993877 /nfs/dbraw/zinc/99/38/77/563993877.db2.gz FUFSVUKSGNTUBY-AWEZNQCLSA-N 0 0 327.449 4.464 40 30 EIEBRN C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224701018 563994712 /nfs/dbraw/zinc/99/47/12/563994712.db2.gz OUQZGSSXMQMGAN-UHFFFAOYSA-N 0 0 335.856 4.338 40 30 EIEBRN C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(F)cc1 ZINC000224913665 563995152 /nfs/dbraw/zinc/99/51/52/563995152.db2.gz LYOZFIIQRJFJSW-UHFFFAOYSA-N 0 0 339.819 4.169 40 30 EIEBRN C=CCOc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1 ZINC000225548386 563995917 /nfs/dbraw/zinc/99/59/17/563995917.db2.gz RHWRWBMNVVNQJE-UHFFFAOYSA-N 0 0 344.455 4.310 40 30 EIEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000004029104 564004703 /nfs/dbraw/zinc/00/47/03/564004703.db2.gz POZRVZJJTULAOH-WNHSNXHDSA-N 0 0 337.463 4.221 40 30 EIEBRN CN1c2ccccc2C(C)(C)C1=CC=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000004421774 564005144 /nfs/dbraw/zinc/00/51/44/564005144.db2.gz JDXDUQJTANXNCY-HWFDSFFDSA-N 0 0 336.395 4.304 40 30 EIEBRN COc1ccc(C=NNc2cc(C)c3cccc(C)c3n2)c(OC)c1 ZINC000005006911 564005678 /nfs/dbraw/zinc/00/56/78/564005678.db2.gz BXRPCZKZLNORTG-CIAFOILYSA-N 0 0 335.407 4.315 40 30 EIEBRN COC(=O)c1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000005163816 564005819 /nfs/dbraw/zinc/00/58/19/564005819.db2.gz CCKPFKJUHDBQIA-SRZZPIQSSA-N 0 0 339.782 4.121 40 30 EIEBRN Cc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c(C)n1C ZINC000408769364 564007135 /nfs/dbraw/zinc/00/71/35/564007135.db2.gz RZWBSMPXQJXQGF-YVLHZVERSA-N 0 0 339.464 4.150 40 30 EIEBRN O=C1CCCC2=C1C(c1c[nH]c3ccccc31)C1=C(CCCC1=O)O2 ZINC000408899618 564007866 /nfs/dbraw/zinc/00/78/66/564007866.db2.gz VDDHCQDAQKUPCH-UHFFFAOYSA-N 0 0 333.387 4.296 40 30 EIEBRN CC[C@@H](C)Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl ZINC000408911885 564007984 /nfs/dbraw/zinc/00/79/84/564007984.db2.gz OUKGRQQPGYAUDK-CZPFXKHOSA-N 0 0 348.790 4.267 40 30 EIEBRN C/N=C1/S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1C ZINC000408929600 564008090 /nfs/dbraw/zinc/00/80/90/564008090.db2.gz LKTBBQRTYYUSGK-QNVRJZFTSA-N 0 0 332.812 4.132 40 30 EIEBRN Cc1ccc(-c2csc(N=NC(C)c3cc(O)ccc3O)n2)cc1 ZINC000409052586 564009155 /nfs/dbraw/zinc/00/91/55/564009155.db2.gz KYODZDWWNDUYPS-NDENLUEZSA-N 0 0 339.420 4.366 40 30 EIEBRN COc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1Cl ZINC000409087765 564009696 /nfs/dbraw/zinc/00/96/96/564009696.db2.gz JVNKUYOPBSLIIE-FYJGNVAPSA-N 0 0 344.842 4.244 40 30 EIEBRN CCOc1cc2c(cc1/C=N\c1ccc(OC)c(Cl)c1)OCO2 ZINC000409096514 564009852 /nfs/dbraw/zinc/00/98/52/564009852.db2.gz DOBIBCQGJAGWEQ-OCKHKDLRSA-N 0 0 333.771 4.227 40 30 EIEBRN CCOC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000409106404 564010127 /nfs/dbraw/zinc/01/01/27/564010127.db2.gz NBSXRPGTDUAEOC-ZDLGFXPLSA-N 0 0 332.743 4.176 40 30 EIEBRN CC(C)OC(=O)COc1ccc(/C=N/c2cccc(Cl)c2)cc1 ZINC000409188523 564010817 /nfs/dbraw/zinc/01/08/17/564010817.db2.gz ZWYSATDEGJWAPM-RGVLZGJSSA-N 0 0 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CCCCCCCOC(=O)C[C@H]1c2cc(OC)ccc2N(C=O)[C@@H]1C ZINC000064858344 563957219 /nfs/dbraw/zinc/95/72/19/563957219.db2.gz PGYCVSQBTDPQHE-NVXWUHKLSA-N 0 0 347.455 4.047 40 30 in-vitro EIEBRN C=CCOc1ccc(C(=O)NCc2ccc(N(CC)CC)cc2)cc1 ZINC000223311477 563981613 /nfs/dbraw/zinc/98/16/13/563981613.db2.gz DZHWWVATXUJQKP-UHFFFAOYSA-N 0 0 338.451 4.028 40 30 EIEBRN CCCCC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2F)c1 ZINC000014258450 563983822 /nfs/dbraw/zinc/98/38/22/563983822.db2.gz WBNKFVJGHMNTDL-UHFFFAOYSA-N 0 0 339.370 4.078 40 30 EIEBRN C=CCNC(=O)c1ccc(OC)c(COc2ccc3ccccc3c2)c1 ZINC000224309602 563993743 /nfs/dbraw/zinc/99/37/43/563993743.db2.gz TVICGMHNKGLLTI-UHFFFAOYSA-N 0 0 347.414 4.343 40 30 EIEBRN C=CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224701238 563994704 /nfs/dbraw/zinc/99/47/04/563994704.db2.gz PRVAGRTYTWQJAX-UHFFFAOYSA-N 0 0 335.856 4.338 40 30 EIEBRN C=CCc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OC ZINC000225880506 563996010 /nfs/dbraw/zinc/99/60/10/563996010.db2.gz YPYDEGJJAPPUMP-UHFFFAOYSA-N 0 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AZYIFHPNPDBZOZ-UHFFFAOYSA-N 0 0 333.368 4.288 40 30 EIEBRN O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2/C=N/O)cc1 ZINC000409043125 564009124 /nfs/dbraw/zinc/00/91/24/564009124.db2.gz PYKKXSRRMPDAGH-REZTVBANSA-N 0 0 341.150 4.289 40 30 EIEBRN CCCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl ZINC000409084054 564009569 /nfs/dbraw/zinc/00/95/69/564009569.db2.gz WTCVYKABKCRTTA-PTNGSMBKSA-N 0 0 341.794 4.473 40 30 EIEBRN Brc1ccccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000409093877 564009618 /nfs/dbraw/zinc/00/96/18/564009618.db2.gz BGXUBLMMJSVCNP-UYRXBGFRSA-N 0 0 345.240 4.036 40 30 EIEBRN N#CCOc1ccccc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 ZINC000409096366 564009838 /nfs/dbraw/zinc/00/98/38/564009838.db2.gz JYRGCFNHQSJQNB-ZROIWOOFSA-N 0 0 344.292 4.100 40 30 EIEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(-c2cccc(Cl)c2)o1 ZINC000409103341 564009981 /nfs/dbraw/zinc/00/99/81/564009981.db2.gz YBXVDJMPNYRVPH-VXLYETTFSA-N 0 0 342.742 4.349 40 30 EIEBRN COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)c1C ZINC000409243075 564011358 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C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000008104568 564072187 /nfs/dbraw/zinc/07/21/87/564072187.db2.gz FCWKAGNORSDEAK-CYBMUJFWSA-N 0 0 331.799 4.311 40 30 EIEBRN C=CCOc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)cc1 ZINC000008104577 564072206 /nfs/dbraw/zinc/07/22/06/564072206.db2.gz UGKLJLAXRPQABL-INIZCTEOSA-N 0 0 325.408 4.274 40 30 EIEBRN N#Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C#N ZINC000003087176 564078699 /nfs/dbraw/zinc/07/86/99/564078699.db2.gz LWBZNIXWRLLEMM-UHFFFAOYSA-N 0 0 339.354 4.475 40 30 EIEBRN C=CCOc1ccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)cc1 ZINC000030865341 564079326 /nfs/dbraw/zinc/07/93/26/564079326.db2.gz CSLXECLGBILVTD-IBGZPJMESA-N 0 0 341.407 4.056 40 30 EIEBRN C=CCOc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1 ZINC000008496313 564127498 /nfs/dbraw/zinc/12/74/98/564127498.db2.gz BANLHMLEPDXBOM-UHFFFAOYSA-N 0 0 347.867 4.427 40 30 EIEBRN C#CCOc1ccc(Cl)cc1/C=N/NCc1ccccc1Cl ZINC000008811768 564127585 /nfs/dbraw/zinc/12/75/85/564127585.db2.gz NGDUMLSGIWIGHQ-CIAFOILYSA-N 0 0 333.218 4.129 40 30 EIEBRN N#Cc1cn(Cc2ccccc2F)c2ccc(Br)cc12 ZINC000000555406 564133426 /nfs/dbraw/zinc/13/34/26/564133426.db2.gz JKDTXGMJBFDKLG-UHFFFAOYSA-N 0 0 329.172 4.463 40 30 EIEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(C)c(Cl)c1 ZINC000408580830 564133643 /nfs/dbraw/zinc/13/36/43/564133643.db2.gz FAMCABUQDVZOIU-UHFFFAOYSA-N 0 0 344.798 4.180 40 30 EIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O ZINC000409150181 564133699 /nfs/dbraw/zinc/13/36/99/564133699.db2.gz ATGMIQVCWZLSIG-CVVJEMIOSA-N 0 0 346.411 4.351 40 30 EIEBRN Cc1ccccc1OCc1nnc(SCc2cccc(C#N)c2)o1 ZINC000009198626 564134259 /nfs/dbraw/zinc/13/42/59/564134259.db2.gz OCEOJUXQJCWDLJ-UHFFFAOYSA-N 0 0 337.404 4.121 40 30 EIEBRN CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 ZINC000225793747 564150653 /nfs/dbraw/zinc/15/06/53/564150653.db2.gz DSJNUOYMVHWUSP-LJQANCHMSA-N 0 0 332.444 4.127 40 30 EIEBRN O=[N+]([O-])c1ccc(N=NC2CCC[C@@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000008652264 201756264 /nfs/dbraw/zinc/75/62/64/201756264.db2.gz QXHASNYQLHTHPM-WFJUQYBCSA-N 0 0 332.360 4.261 40 30 EIEBRN C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000003830628 210079104 /nfs/dbraw/zinc/07/91/04/210079104.db2.gz POZRVZJJTULAOH-AZWPUGGCSA-N 0 0 337.463 4.221 40 30 EIEBRN Cc1nc2n(n1)[C@@H](c1cccc3ccccc31)C1C(=O)C[C@H](C)CC1=N2 ZINC000019959736 202029151 /nfs/dbraw/zinc/02/91/51/202029151.db2.gz ROCXNOGCIVPNEJ-ODXCJYRJSA-N 0 0 344.418 4.008 40 30 EIEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3c[nH]c4ccccc34)S2)cc1 ZINC000020227563 202036234 /nfs/dbraw/zinc/03/62/34/202036234.db2.gz PTGSFYUNQRMMDL-LICLKQGHSA-N 0 0 349.415 4.068 40 30 EIEBRN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1c[nH]c2ccccc21 ZINC000020672541 202052617 /nfs/dbraw/zinc/05/26/17/202052617.db2.gz HLIMYTNSCJBGGU-FQEVSTJZSA-N 0 0 342.402 4.396 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]21CCC(=O)O1 ZINC000058482525 202769889 /nfs/dbraw/zinc/76/98/89/202769889.db2.gz XFDFDWJXWMKQGW-LHZXLZLDSA-N 0 0 340.463 4.370 40 30 EIEBRN C#CCOC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000216800599 241212473 /nfs/dbraw/zinc/21/24/73/241212473.db2.gz RXANSZFBJZQCJY-UHFFFAOYSA-N 0 0 335.186 4.362 40 30 EIEBRN C#CCOC(=O)c1ccc(OCc2cccc3ccccc32)c(OC)c1 ZINC000216852849 241214307 /nfs/dbraw/zinc/21/43/07/241214307.db2.gz DHBGDNHJKXESIY-UHFFFAOYSA-N 0 0 346.382 4.217 40 30 EIEBRN C#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000216889190 241217431 /nfs/dbraw/zinc/21/74/31/241217431.db2.gz XCPKIKOUMXGONW-VQHVLOKHSA-N 0 0 344.769 4.248 40 30 EIEBRN C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000216886837 241218036 /nfs/dbraw/zinc/21/80/36/241218036.db2.gz DCUKSMGSLMQBHJ-FMIVXFBMSA-N 0 0 326.779 4.109 40 30 EIEBRN CCCCCn1nc(OCc2cccc3ccccc32)c(C#N)c1N ZINC000225836611 242057159 /nfs/dbraw/zinc/05/71/59/242057159.db2.gz ZMGYFFFJYMZYCF-UHFFFAOYSA-N 0 0 334.423 4.259 40 30 EIEBRN CCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC1 ZINC000225850665 242062412 /nfs/dbraw/zinc/06/24/12/242062412.db2.gz NRGITGXVCWAGRG-UHFFFAOYSA-N 0 0 344.455 4.271 40 30 EIEBRN CCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)c(C#N)c1 ZINC000225858617 242064454 /nfs/dbraw/zinc/06/44/54/242064454.db2.gz JYSHWKOYVGFBSM-FQEVSTJZSA-N 0 0 344.455 4.271 40 30 EIEBRN CC(C)Cc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N ZINC000225893377 242072118 /nfs/dbraw/zinc/07/21/18/242072118.db2.gz HTHRFXHAAFNPCC-UHFFFAOYSA-N 0 0 332.860 4.075 40 30 EIEBRN CCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC ZINC000004404033 201600201 /nfs/dbraw/zinc/60/02/01/201600201.db2.gz QZAJJEFYEVWODE-VSZNYVQBSA-N 0 0 326.477 4.395 40 30 EIEBRN CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1 ZINC000005376984 201649810 /nfs/dbraw/zinc/64/98/10/201649810.db2.gz UONPHSIGAWMDMI-WJDWOHSUSA-N 0 0 326.396 4.280 40 30 EIEBRN Cc1ccc(NC(=O)c2ccco2)c2sc(N=NC(C)C)nc21 ZINC000072229702 203184490 /nfs/dbraw/zinc/18/44/90/203184490.db2.gz MODSZRXBKJZJJD-UHFFFAOYSA-N 0 0 328.397 4.258 40 30 EIEBRN CCC(C)N=Nc1nc2ccc(NC(=O)c3ccco3)cc2s1 ZINC000072229680 203184588 /nfs/dbraw/zinc/18/45/88/203184588.db2.gz FMICGOACYUBRHM-GRSHGNNSSA-N 0 0 328.397 4.339 40 30 EIEBRN CC(C)Nc1sc(C(=O)C23CC4CC(CC(C4)C2)C3)c(N)c1C#N ZINC000072408184 203216055 /nfs/dbraw/zinc/21/60/55/203216055.db2.gz NKUSYLKSSRZCIP-UHFFFAOYSA-N 0 0 343.496 4.421 40 30 EIEBRN CCOc1cc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)ccc1O ZINC000019848457 212075622 /nfs/dbraw/zinc/07/56/22/212075622.db2.gz QNBNHPAQTOAZJE-UHFFFAOYSA-N 0 0 349.365 4.113 40 30 EIEBRN CSc1ccccc1C(=O)O/N=C1/CCCc2c(C)c(O)ccc21 ZINC000100047563 203988390 /nfs/dbraw/zinc/98/83/90/203988390.db2.gz DTFLMFUCFQQRIB-SILNSSARSA-N 0 0 341.432 4.320 40 30 EIEBRN CC1=Nc2ccccc2N(C)/C1=C\C1=CC(=O)c2ccccc2C1=O ZINC000104200861 204100070 /nfs/dbraw/zinc/10/00/70/204100070.db2.gz ASKZDYSPZDAJCJ-ODLFYWEKSA-N 0 0 328.371 4.118 40 30 EIEBRN CC(C)(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1 ZINC000019082140 212000297 /nfs/dbraw/zinc/00/02/97/212000297.db2.gz SEENILNRXKJXAP-UHFFFAOYSA-N 0 0 334.463 4.452 40 30 EIEBRN C=CCOc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1 ZINC000225474169 205083013 /nfs/dbraw/zinc/08/30/13/205083013.db2.gz 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C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000008126867 564127122 /nfs/dbraw/zinc/12/71/22/564127122.db2.gz WFUJWUIGQLHPIB-OAHLLOKOSA-N 0 0 336.435 4.456 40 30 EIEBRN C=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OCC ZINC000107967660 564128756 /nfs/dbraw/zinc/12/87/56/564128756.db2.gz XQNPBWAAHJVAPZ-UHFFFAOYSA-N 0 0 339.888 4.465 40 30 EIEBRN CC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc(N3CCOCC3)cc2)C1 ZINC000006349203 564129817 /nfs/dbraw/zinc/12/98/17/564129817.db2.gz JSQXLQYAJUEEGB-INFVRCAFSA-N 0 0 342.483 4.234 40 30 EIEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)cc1 ZINC000001711995 564130218 /nfs/dbraw/zinc/13/02/18/564130218.db2.gz VHAKJRPWWBTXFX-RBUKOAKNSA-N 0 0 330.449 4.427 40 30 EIEBRN Cc1cc(Nc2ccc(O)cc2C)n2c3ccccc3nc2c1C#N ZINC000000029054 564132704 /nfs/dbraw/zinc/13/27/04/564132704.db2.gz DGXRGSDYALHKHR-UHFFFAOYSA-N 0 0 328.375 4.425 40 30 EIEBRN CC(=O)c1sc(NC(=O)CSc2ccc(C)cc2)c(C#N)c1C ZINC000409117465 564133711 /nfs/dbraw/zinc/13/37/11/564133711.db2.gz NSZZVIKUKSIHHH-UHFFFAOYSA-N 0 0 344.461 4.170 40 30 EIEBRN O=C1c2ccccc2CC/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000008782946 564134059 /nfs/dbraw/zinc/13/40/59/564134059.db2.gz BAFJIUKORVETPI-NTUHNPAUSA-N 0 0 326.779 4.419 40 30 EIEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 ZINC000225793819 564150628 /nfs/dbraw/zinc/15/06/28/564150628.db2.gz UNSUXUIDBRRURV-IFXJQAMLSA-N 0 0 332.444 4.125 40 30 EIEBRN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O ZINC000031168152 574414011 /nfs/dbraw/zinc/41/40/11/574414011.db2.gz WTKBZJAWPZXKJU-IDPBPBMLSA-N 0 0 346.467 4.202 40 30 endogenous,in-man EIEBRN C=CCn1cc(CN2CCc3c4cc(Cl)ccc4[nH]c3C2)c(C)n1 ZINC000036740649 202038454 /nfs/dbraw/zinc/03/84/54/202038454.db2.gz XFVDHBGVPZAANA-UHFFFAOYSA-N 0 0 340.858 4.071 40 30 EIEBRN CCc1ccc(CC)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000031667220 202207948 /nfs/dbraw/zinc/20/79/48/202207948.db2.gz ULNYUYHWIYNUMD-WQRHYEAKSA-N 0 0 342.355 4.074 40 30 EIEBRN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccco1 ZINC000033695383 202269363 /nfs/dbraw/zinc/26/93/63/202269363.db2.gz PVZMYPMYMVDZNM-UHFFFAOYSA-N 0 0 339.435 4.253 40 30 EIEBRN C=CCc1c2c3ccnc4c3n(c2ccc1O)c(=O)c1ccccc14 ZINC000006645427 201361873 /nfs/dbraw/zinc/36/18/73/201361873.db2.gz VRTRJTRWCVPOEF-UHFFFAOYSA-N 0 0 326.355 4.026 40 30 biogenic EIEBRN C=CCOC(=O)c1cccc(OC(=O)c2cccc3ccccc32)c1 ZINC000216776768 241210083 /nfs/dbraw/zinc/21/00/83/241210083.db2.gz FRFHQNVHJWGORP-UHFFFAOYSA-N 0 0 332.355 4.402 40 30 EIEBRN CCCCOc1ccc(NC(=O)C2(OC)CCCCC2)c(C#N)c1 ZINC000225805645 242044358 /nfs/dbraw/zinc/04/43/58/242044358.db2.gz KLFAMMABLAXXMB-UHFFFAOYSA-N 0 0 330.428 4.025 40 30 EIEBRN CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 ZINC000225806686 242045354 /nfs/dbraw/zinc/04/53/54/242045354.db2.gz SGDWKSJMRSBFLH-OAHLLOKOSA-N 0 0 344.455 4.413 40 30 EIEBRN CCCCOc1ccc(NC(=O)C2(OCC)CCCC2)c(C#N)c1 ZINC000225829120 242054750 /nfs/dbraw/zinc/05/47/50/242054750.db2.gz SAVYXAHCXTWMIL-UHFFFAOYSA-N 0 0 330.428 4.025 40 30 EIEBRN N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1cccc(F)c1 ZINC000225855052 242062903 /nfs/dbraw/zinc/06/29/03/242062903.db2.gz JJPAFYZXFRLOGF-UHFFFAOYSA-N 0 0 339.801 4.374 40 30 EIEBRN N#Cc1cc(N)c(Oc2ccc(F)cc2)n1Cc1ccc(F)cc1 ZINC000225883012 242069406 /nfs/dbraw/zinc/06/94/06/242069406.db2.gz ICOINHZILXGRRH-UHFFFAOYSA-N 0 0 325.318 4.061 40 30 EIEBRN N#Cc1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 ZINC000020763658 212170086 /nfs/dbraw/zinc/17/00/86/212170086.db2.gz BOLBQMMDMJXMJE-UHFFFAOYSA-N 0 0 326.812 4.289 40 30 EIEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1nc3ccccc3n1CC)C2 ZINC000019524329 212038473 /nfs/dbraw/zinc/03/84/73/212038473.db2.gz COWXGEDRTFBPQG-BTYIYWSLSA-N 0 0 337.467 4.055 40 30 EIEBRN O=c1oc2ccc(/N=C\c3ccc4c(c3)OCO4)cc2c2ccccc12 ZINC000103914538 204089666 /nfs/dbraw/zinc/08/96/66/204089666.db2.gz CPCRYWADTZISLV-JJFYIABZSA-N 0 0 343.338 4.426 40 30 EIEBRN COc1cc(/C=N\O)ccc1OCc1c(Cl)cccc1Cl ZINC000103148997 204062555 /nfs/dbraw/zinc/06/25/55/204062555.db2.gz QYFUTHPMDGRZPE-LSCVHKIXSA-N 0 0 326.179 4.389 40 30 EIEBRN O=[N+]([O-])c1ccc(N=NC2CCC[C@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000104255211 204103032 /nfs/dbraw/zinc/10/30/32/204103032.db2.gz QXHASNYQLHTHPM-UCDRLNLMSA-N 0 0 332.360 4.261 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C(C)(C)C(=O)/C(=N/O)C[C@@]43C)[C@@H]1CCC2=O ZINC000118931145 204615923 /nfs/dbraw/zinc/61/59/23/204615923.db2.gz SLDMQDMCLKRHMQ-ACTZQZCJSA-N 0 0 343.467 4.164 40 30 EIEBRN C=CCNC(=O)c1ccc(OCC)c(COc2cccc(Cl)c2)c1 ZINC000224485519 204804398 /nfs/dbraw/zinc/80/43/98/204804398.db2.gz DWUICYOVDIVRBG-UHFFFAOYSA-N 0 0 345.826 4.234 40 30 EIEBRN C=CCOc1ccccc1/C=C1\SC(=S)N(C(C)(C)C)C1=O ZINC000005371415 210450471 /nfs/dbraw/zinc/45/04/71/210450471.db2.gz AQPKXFVGDOBZSK-KAMYIIQDSA-N 0 0 333.478 4.251 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#CCl ZINC000118914852 221203127 /nfs/dbraw/zinc/20/31/27/221203127.db2.gz SCKRQJZQWRFQPI-URNIPBEBSA-N 0 0 348.914 4.241 40 30 EIEBRN O=C1c2ccccc2C/C1=C\c1ccccc1I ZINC000006890475 257865632 /nfs/dbraw/zinc/86/56/32/257865632.db2.gz HJMPLYDZQIKVBS-JLHYYAGUSA-N 0 0 346.167 4.114 40 30 EIEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000105677323 257867496 /nfs/dbraw/zinc/86/74/96/257867496.db2.gz PZBVTHKPWWVLEU-UHFFFAOYSA-N 0 0 338.879 4.454 40 30 EIEBRN COc1cc(N2CCOCC2)ccc1/C=N/c1cccc(Cl)c1C ZINC000409246504 257873711 /nfs/dbraw/zinc/87/37/11/257873711.db2.gz CCFSFLPGKFMXDH-FYJGNVAPSA-N 0 0 344.842 4.244 40 30 EIEBRN O=C(COc1ccccc1/C=N/c1ccccc1)Nc1ccccc1 ZINC000409201444 257874814 /nfs/dbraw/zinc/87/48/14/257874814.db2.gz MXVWZOZIHNQYCC-PXLXIMEGSA-N 0 0 330.387 4.455 40 30 EIEBRN C=CCOc1ccc(C(=O)Nc2cc(F)ccc2C)cc1OCC ZINC000408618293 257893774 /nfs/dbraw/zinc/89/37/74/257893774.db2.gz FXAWILNLSARNEY-UHFFFAOYSA-N 0 0 329.371 4.350 40 30 EIEBRN C=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408605861 257894132 /nfs/dbraw/zinc/89/41/32/257894132.db2.gz GZPVBDUGBFUSOI-UHFFFAOYSA-N 0 0 328.368 4.170 40 30 EIEBRN C=CCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1OCC ZINC000408530755 257898255 /nfs/dbraw/zinc/89/82/55/257898255.db2.gz KGNXGMSEUNIGQV-UHFFFAOYSA-N 0 0 341.407 4.301 40 30 EIEBRN O=C(O/N=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1 ZINC000059520261 257849688 /nfs/dbraw/zinc/84/96/88/257849688.db2.gz IBSUDXZOVSIFNY-XUTLUUPISA-N 0 0 344.326 4.185 40 30 EIEBRN O=c1[nH]c(Cl)c(C=NN(Cc2ccccc2)c2ccccc2)s1 ZINC000054061448 257853662 /nfs/dbraw/zinc/85/36/62/257853662.db2.gz UQPMFCXGMKBVPL-ODLFYWEKSA-N 0 0 343.839 4.131 40 30 EIEBRN C/C(=N/N=C(/C(=O)c1ccccc1)c1ccccc1)c1ccncc1 ZINC000057978279 518448407 /nfs/dbraw/zinc/44/84/07/518448407.db2.gz NYUFOZPMJGUISG-XFWOMEAQSA-N 0 0 327.387 4.178 40 30 EIEBRN C=CCn1cc(CN(Cc2ccncc2)Cc2ccc(C)cc2)c(C)n1 ZINC000013989351 519278265 /nfs/dbraw/zinc/27/82/65/519278265.db2.gz CIEGXULXJAAKTD-UHFFFAOYSA-N 0 0 346.478 4.283 40 30 EIEBRN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F ZINC000004626429 521167825 /nfs/dbraw/zinc/16/78/25/521167825.db2.gz NKJVEYAMPMBTSL-KSSFIOAISA-N 0 0 347.430 4.327 40 30 EIEBRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)sc1C ZINC000008322644 522818355 /nfs/dbraw/zinc/81/83/55/522818355.db2.gz HFBQIPBWRHDIOM-VOTSOKGWSA-N 0 0 332.421 4.287 40 30 EIEBRN CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N ZINC000225827496 535129261 /nfs/dbraw/zinc/12/92/61/535129261.db2.gz QZCXHTRMPRBIAO-LJQANCHMSA-N 0 0 332.444 4.271 40 30 EIEBRN CC[C@H](C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 ZINC000225784218 536179019 /nfs/dbraw/zinc/17/90/19/536179019.db2.gz WQFJZXWOONCPLO-QMMMGPOBSA-N 0 0 335.618 4.044 40 30 EIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1Cl ZINC000408706631 563593345 /nfs/dbraw/zinc/59/33/45/563593345.db2.gz BEUDNYXYOFUAMS-UHFFFAOYSA-N 0 0 345.270 4.409 40 30 EIEBRN Cc1cc(C)c(O)c(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1 ZINC000003032488 564154521 /nfs/dbraw/zinc/15/45/21/564154521.db2.gz IVZXOIYTCLFLKO-CAOOACKPSA-N 0 0 349.184 4.430 40 30 EIEBRN C=CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1OCC ZINC000408535547 563428353 /nfs/dbraw/zinc/42/83/53/563428353.db2.gz ZNEZIDNDRAJXMF-UHFFFAOYSA-N 0 0 325.408 4.465 40 30 EIEBRN COc1cc(C)c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000408549191 563451191 /nfs/dbraw/zinc/45/11/91/563451191.db2.gz QNPYHHGOOKMQAR-GIJQJNRQSA-N 0 0 334.759 4.324 40 30 EIEBRN O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2ccccc2F)c1 ZINC000408594482 563493745 /nfs/dbraw/zinc/49/37/45/563493745.db2.gz SXTVIKLXUMGNIL-UDWIEESQSA-N 0 0 339.326 4.075 40 30 EIEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCCCCC3)o2)c1 ZINC000408596563 563494978 /nfs/dbraw/zinc/49/49/78/563494978.db2.gz ZZEAALQCSPYGSB-CPNJWEJPSA-N 0 0 343.383 4.119 40 30 EIEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000004217347 563498054 /nfs/dbraw/zinc/49/80/54/563498054.db2.gz NUSUWEUUEXDJDY-CMYFSFSVSA-N 0 0 342.479 4.149 40 30 in-vitro EIEBRN CC(=NNc1nc2ccccc2[nH]1)c1ccc(Br)cc1 ZINC000035227576 563515609 /nfs/dbraw/zinc/51/56/09/563515609.db2.gz MMNCHMXSULBLSO-GRSHGNNSSA-N 0 0 329.201 4.162 40 30 EIEBRN Cc1ccccc1/N=C1/NC(=O)/C(=C\c2cn(C)c3ccccc23)S1 ZINC000005376634 563529943 /nfs/dbraw/zinc/52/99/43/563529943.db2.gz ZUAQPVQHUSBJND-WOJGMQOQSA-N 0 0 347.443 4.378 40 30 EIEBRN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Cl)cc1 ZINC000408666435 563531599 /nfs/dbraw/zinc/53/15/99/563531599.db2.gz UTDBIOKXWDCTEH-RMKNXTFCSA-N 0 0 332.783 4.262 40 30 EIEBRN CN1c2ccccc2/C(=N\N(c2ccccc2)c2ccccc2)C1=O ZINC000005811837 563551161 /nfs/dbraw/zinc/55/11/61/563551161.db2.gz GBHDVBKJGALDHX-LSDHQDQOSA-N 0 0 327.387 4.205 40 30 EIEBRN COc1cc(/C=C/C(=O)c2ccccc2Cl)cc(OC)c1OC ZINC000005915632 563553919 /nfs/dbraw/zinc/55/39/19/563553919.db2.gz LAUMUTZKGWSVIW-CMDGGOBGSA-N 0 0 332.783 4.262 40 30 EIEBRN C(=N/c1nc2c(s1)-c1ccccc1CC2)\c1ccc2c(c1)OCO2 ZINC000006243060 563562333 /nfs/dbraw/zinc/56/23/33/563562333.db2.gz NDYGDVTXXUYWJD-KEBDBYFISA-N 0 0 334.400 4.388 40 30 EIEBRN Cc1ccc(NC(=S)N/N=C(/c2ccccc2)c2ccccn2)cc1 ZINC000006487054 563569079 /nfs/dbraw/zinc/56/90/79/563569079.db2.gz WWIYTSQTFSBURQ-NMWGTECJSA-N 0 0 346.459 4.129 40 30 EIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1cc(C)cc(C)c1 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Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1 ZINC000016756637 563822979 /nfs/dbraw/zinc/82/29/79/563822979.db2.gz YIJPQKVVSVXOGQ-XQNSMLJCSA-N 0 0 345.450 4.317 40 30 EIEBRN O=c1[nH]c2cc(/N=C/c3ccc4c(c3)OCO4)ccc2c2ccccc12 ZINC000016921844 563826064 /nfs/dbraw/zinc/82/60/64/563826064.db2.gz UYEQRUURHXEGIV-SSDVNMTOSA-N 0 0 342.354 4.161 40 30 EIEBRN CCOCC[C@]12CCCC[C@@H]1C/C(=N\OC(C)=O)c1ccccc12 ZINC000017161800 563839087 /nfs/dbraw/zinc/83/90/87/563839087.db2.gz SZAAAXMMUOVZOB-UKTJGKINSA-N 0 0 329.440 4.212 40 30 EIEBRN O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(Br)ccc2-3)O1 ZINC000017162340 563839172 /nfs/dbraw/zinc/83/91/72/563839172.db2.gz LXYJXBPDLRSFMH-KNTRCKAVSA-N 0 0 340.176 4.163 40 30 EIEBRN O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)[C@H](O)c2ccccc2-3)cc1 ZINC000018117344 563848990 /nfs/dbraw/zinc/84/89/90/563848990.db2.gz SXTTUQVREWTSAO-BCVDLATCSA-N 0 0 330.343 4.408 40 30 EIEBRN COc1ccc(C=C2SC(=O)N=C2Nc2ccccc2)c(OC)c1 ZINC000018140174 563849528 /nfs/dbraw/zinc/84/95/28/563849528.db2.gz 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ZHKZVLCVZHJJCV-UHFFFAOYSA-N 0 0 330.181 4.157 40 30 EIEBRN CCCCCCCCCOC[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000104136393 563983511 /nfs/dbraw/zinc/98/35/11/563983511.db2.gz POSXDFLZSCLVQT-INIZCTEOSA-N 0 0 339.432 4.102 40 30 EIEBRN Cc1c(O)c2c(c(C(=O)/C=C/c3ccccc3)c1O)OC(C)(C)C=C2 ZINC000014652075 563986340 /nfs/dbraw/zinc/98/63/40/563986340.db2.gz ADEFODYSLAAMOM-MDZDMXLPSA-N 0 0 336.387 4.487 40 30 biogenic,in-vitro EIEBRN C=CCN(CC=C)C(=S)Nc1cc2cccnc2c2cccnc12 ZINC000006416765 563992404 /nfs/dbraw/zinc/99/24/04/563992404.db2.gz IHCQVDQILUCWII-UHFFFAOYSA-N 0 0 334.448 4.154 40 30 EIEBRN CC(=O)[C@H]1[C@@H](S)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118933561 563992520 /nfs/dbraw/zinc/99/25/20/563992520.db2.gz HTBOVUXSVLNKHT-VNMDENKTSA-N 0 0 348.552 4.424 40 30 EIEBRN C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224633652 563994467 /nfs/dbraw/zinc/99/44/67/563994467.db2.gz JDUZJTDSQOPUDL-UHFFFAOYSA-N 0 0 345.464 4.002 40 30 EIEBRN 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YSGGCLOKRHTGKD-OMSIWZRRSA-N 0 0 330.431 4.301 40 30 EIEBRN Cc1ccc(S(=O)(=O)OC[C@H](c2ccccc2)C(F)(F)F)cc1 ZINC000016956259 563826750 /nfs/dbraw/zinc/82/67/50/563826750.db2.gz OHZIEFTXKCAXKT-OAHLLOKOSA-N 0 0 344.354 4.046 40 30 EIEBRN Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H](C(C)(C)C)C[C@@H]2C)cc1 ZINC000031862148 563913144 /nfs/dbraw/zinc/91/31/44/563913144.db2.gz CTEFDTSRFYPZRD-PFANNTFUSA-N 0 0 336.501 4.112 40 30 EIEBRN CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@@]21C ZINC000033780106 563916590 /nfs/dbraw/zinc/91/65/90/563916590.db2.gz XPYRMWZAUHBOPE-FQEVSTJZSA-N 0 0 346.423 4.403 40 30 biogenic,in-vitro EIEBRN C[C@@H]1C(=O)C=C[C@H]2[C@H]3CC[C@H](OC(=O)c4ccccc4)[C@@]3(C)CC[C@H]12 ZINC000257345559 563970844 /nfs/dbraw/zinc/97/08/44/563970844.db2.gz BGCIOIYBKMOBLE-PNFRSAMFSA-N 0 0 338.447 4.430 40 30 EIEBRN N#C[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000096295512 563980710 /nfs/dbraw/zinc/98/07/10/563980710.db2.gz DYZBXVFCIKHDQU-HNNXBMFYSA-N 0 0 335.190 4.484 40 30 EIEBRN FC(F)=C(F)[C@]1(F)C(F)(F)OC1(C(F)(F)F)C(F)(F)F ZINC000100045150 563982309 /nfs/dbraw/zinc/98/23/09/563982309.db2.gz AVRFEAFEAWXBPL-GSVOUGTGSA-N 0 0 328.052 4.259 40 30 EIEBRN C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 ZINC000224666927 563994587 /nfs/dbraw/zinc/99/45/87/563994587.db2.gz FGQIRGMKZVOENR-UHFFFAOYSA-N 0 0 342.247 4.375 40 30 EIEBRN C=CCN(c1ccccc1C)S(=O)(=O)c1ccc(SC)cc1 ZINC000224971213 563995293 /nfs/dbraw/zinc/99/52/93/563995293.db2.gz ZKANEOBCGOCGHF-UHFFFAOYSA-N 0 0 333.478 4.098 40 30 EIEBRN COc1cc(C(C)=NNc2ccc(Cl)cc2)cc(OC)c1OC ZINC000005444478 564005978 /nfs/dbraw/zinc/00/59/78/564005978.db2.gz NWRNABRCMFWYSN-YBFXNURJSA-N 0 0 334.803 4.202 40 30 EIEBRN C=CCc1cc(/C=N\c2cccc([N+](=O)[O-])c2)cc(OCC)c1O ZINC000408811888 564007340 /nfs/dbraw/zinc/00/73/40/564007340.db2.gz BOYYSIXMVLRODR-UNOMPAQXSA-N 0 0 326.352 4.178 40 30 EIEBRN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1O ZINC000408842462 564007493 /nfs/dbraw/zinc/00/74/93/564007493.db2.gz NYCMRNBABIUSLA-ATVHPVEESA-N 0 0 337.400 4.362 40 30 EIEBRN CC[C@H](C)Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl ZINC000408911893 564008001 /nfs/dbraw/zinc/00/80/01/564008001.db2.gz OUKGRQQPGYAUDK-FBRGWYAUSA-N 0 0 348.790 4.267 40 30 EIEBRN Brc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000408931576 564008056 /nfs/dbraw/zinc/00/80/56/564008056.db2.gz NKIKINFKUGSXQD-CPNJWEJPSA-N 0 0 345.240 4.036 40 30 EIEBRN CCOc1cc2c(cc1/C=N/c1ccccc1Br)OCO2 ZINC000409086848 564009694 /nfs/dbraw/zinc/00/96/94/564009694.db2.gz HJHXANKJSUHTNH-GIJQJNRQSA-N 0 0 348.196 4.327 40 30 EIEBRN CCOc1ccc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000409089670 564009738 /nfs/dbraw/zinc/00/97/38/564009738.db2.gz NKXUCNYGHDHTDM-KGENOOAVSA-N 0 0 344.842 4.326 40 30 EIEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(F)c1 ZINC000409295770 564011599 /nfs/dbraw/zinc/01/15/99/564011599.db2.gz GBOPDBCJHCCXGP-UHFFFAOYSA-N 0 0 349.409 4.466 40 30 EIEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccs1 ZINC000409299955 564011628 /nfs/dbraw/zinc/01/16/28/564011628.db2.gz WIARGKUIQSLONB-UHFFFAOYSA-N 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HYPQPKFSTKXNML-FBCYGCLPSA-N 0 0 344.134 4.309 40 30 EIEBRN C=CCn1c(C)c(/C=N/NCc2ccccc2OC)c2ccccc21 ZINC000020762111 564033417 /nfs/dbraw/zinc/03/34/17/564033417.db2.gz NKLBQWJRIYQUSY-HZHRSRAPSA-N 0 0 333.435 4.268 40 30 EIEBRN C#CCOc1ccccc1CNc1ccc(Br)cc1C ZINC000021788798 564033974 /nfs/dbraw/zinc/03/39/74/564033974.db2.gz HECDNKNPTGXTLT-UHFFFAOYSA-N 0 0 330.225 4.382 40 30 EIEBRN C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 ZINC000044899683 564061802 /nfs/dbraw/zinc/06/18/02/564061802.db2.gz XMXZEQGOANMMNG-MRXNPFEDSA-N 0 0 325.408 4.274 40 30 EIEBRN C=CC[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1 ZINC000005765948 564070625 /nfs/dbraw/zinc/07/06/25/564070625.db2.gz CTDYISXJJBJSFO-NXWXRZEISA-N 0 0 330.468 4.249 40 30 EIEBRN C=CCSc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1 ZINC000006705027 564070817 /nfs/dbraw/zinc/07/08/17/564070817.db2.gz DKBNKBBQUFNLGW-UHFFFAOYSA-N 0 0 333.482 4.366 40 30 EIEBRN Cc1ccc(C)c2c1C(=O)c1ccccc1[C@@]2(O)C#Cc1ccccc1 ZINC000001577905 564074692 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564116109 /nfs/dbraw/zinc/11/61/09/564116109.db2.gz HYVXRTFOYXBIPK-FRKPEAEDSA-N 0 0 342.576 4.260 40 30 EIEBRN C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000017072457 564116396 /nfs/dbraw/zinc/11/63/96/564116396.db2.gz QIEHSKBOHOBIFX-JZSOCDTFSA-N 0 0 348.512 4.075 40 30 EIEBRN Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1NC(=O)c1ccccc1 ZINC000008334588 564127217 /nfs/dbraw/zinc/12/72/17/564127217.db2.gz GDLSVVNZLVBUQO-OEAKJJBVSA-N 0 0 342.402 4.111 40 30 EIEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2F)cc1 ZINC000008478902 564127404 /nfs/dbraw/zinc/12/74/04/564127404.db2.gz PINMTCKTFRPVPU-QGZVFWFLSA-N 0 0 329.371 4.187 40 30 EIEBRN CCCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811840 564127584 /nfs/dbraw/zinc/12/75/84/564127584.db2.gz SMRXIBLDALNBQK-UDWIEESQSA-N 0 0 332.831 4.261 40 30 EIEBRN C=CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811845 564127602 /nfs/dbraw/zinc/12/76/02/564127602.db2.gz OQGGAUXJSMRBGI-UDWIEESQSA-N 0 0 330.815 4.037 40 30 EIEBRN COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC ZINC000034954396 564128482 /nfs/dbraw/zinc/12/84/82/564128482.db2.gz ASFCWRAGDKAFKP-UHFFFAOYSA-N 0 0 345.402 4.195 40 30 EIEBRN Oc1c(/C=N/c2ccc(N3CCOCC3)cc2)ccc2ccccc21 ZINC000038170994 564129926 /nfs/dbraw/zinc/12/99/26/564129926.db2.gz DZQMKKDIXIQVLE-PXLXIMEGSA-N 0 0 332.403 4.133 40 30 EIEBRN COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1C ZINC000408978019 564133669 /nfs/dbraw/zinc/13/36/69/564133669.db2.gz GROZAGJDHTWQMY-UHFFFAOYSA-N 0 0 329.403 4.325 40 30 EIEBRN COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c(C)c1 ZINC000408980245 564133671 /nfs/dbraw/zinc/13/36/71/564133671.db2.gz QBDCSGWOPWAMRX-UHFFFAOYSA-N 0 0 329.403 4.325 40 30 EIEBRN CCOc1ccc2ccccc2c1-c1c(C#N)c(N)nc2c1CCCC2 ZINC000408979657 564133685 /nfs/dbraw/zinc/13/36/85/564133685.db2.gz NUXJCLSUXUGDKI-UHFFFAOYSA-N 0 0 343.430 4.464 40 30 EIEBRN Cc1cccc(OCc2nnc(SCc3cccc(C#N)c3)o2)c1 ZINC000020760061 564141814 /nfs/dbraw/zinc/14/18/14/564141814.db2.gz FYEDUWZBVSBNBN-UHFFFAOYSA-N 0 0 337.404 4.121 40 30 EIEBRN COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C#N ZINC000225680221 564146773 /nfs/dbraw/zinc/14/67/73/564146773.db2.gz QYEZWHGFLOWSAW-UHFFFAOYSA-N 0 0 334.419 4.326 40 30 EIEBRN CCCCCCCCCCCCC[C@H](O)C[C@@H](O)COC(C)=O ZINC000015449172 564152920 /nfs/dbraw/zinc/15/29/20/564152920.db2.gz ZBVKFVTUHVIICH-RBUKOAKNSA-N 0 0 330.509 4.363 40 30 biogenic,in-vitro EIEBRN N#C[C@H](NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(Cl)cc1 ZINC000264895147 564177016 /nfs/dbraw/zinc/17/70/16/564177016.db2.gz GCDZDDFEXYMGFY-OBJOEFQTSA-N 0 0 344.764 4.390 40 30 EIEBRN CC(C)c1ccc2c(N)c(C(=O)Nc3ccccc3C#N)sc2n1 ZINC000197699149 1050697275 /nfs/dbraw/zinc/69/72/75/1050697275.db2.gz BFCYBRCTNXHAIZ-UHFFFAOYSA-N 0 0 336.420 4.126 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCCC1=O ZINC000004720705 210259202 /nfs/dbraw/zinc/25/92/02/210259202.db2.gz RWDIZJOORSGFGK-LHZXLZLDSA-N 0 0 342.479 4.247 40 30 EIEBRN CC(N=Nc1cc(Cl)nc(-c2ccccc2)n1)c1ccc(O)cc1 ZINC000057800760 214451711 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564050350 /nfs/dbraw/zinc/05/03/50/564050350.db2.gz OLJWFSWBPNFKIQ-XDHOZWIPSA-N 0 0 337.335 4.309 40 30 EIEBRN COc1cccc(/N=C/c2cc(Br)c(N3CCCC3)o2)c1 ZINC000059249568 564050581 /nfs/dbraw/zinc/05/05/81/564050581.db2.gz MHSRVKOPKBAGHQ-WOJGMQOQSA-N 0 0 349.228 4.402 40 30 EIEBRN C=CCOc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1 ZINC000005372111 564070576 /nfs/dbraw/zinc/07/05/76/564070576.db2.gz XTECRJKZOPOUSZ-KAMYIIQDSA-N 0 0 333.478 4.251 40 30 EIEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(Br)cn1)C2 ZINC000000467403 564074610 /nfs/dbraw/zinc/07/46/10/564074610.db2.gz JFRVHPDRVYPLSL-BDJLRTHQSA-N 0 0 335.245 4.165 40 30 EIEBRN CCCCSc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 ZINC000223667848 564081744 /nfs/dbraw/zinc/08/17/44/564081744.db2.gz DTZDKVWYOVSROY-UHFFFAOYSA-N 0 0 332.860 4.067 40 30 EIEBRN C=CCSc1ccccc1C(=O)Nc1cccc(C(=O)OC)c1 ZINC000219809961 564084193 /nfs/dbraw/zinc/08/41/93/564084193.db2.gz RHZNTUKLAAPUNA-UHFFFAOYSA-N 0 0 327.405 4.004 40 30 EIEBRN Cc1cc(C=NNc2nc3ccccc3n2C)c(C)n1-c1ccccc1 ZINC000007343431 564126640 /nfs/dbraw/zinc/12/66/40/564126640.db2.gz ALVWACQFFKLUJZ-HYARGMPZSA-N 0 0 343.434 4.427 40 30 EIEBRN C#CCOc1ccc(Cl)cc1/C=N/NCc1ccc(Cl)cc1 ZINC000010118999 564127691 /nfs/dbraw/zinc/12/76/91/564127691.db2.gz SENYNAUYKGSZMB-CIAFOILYSA-N 0 0 333.218 4.129 40 30 EIEBRN N#Cc1ccccc1COc1ccc(C(=S)N2CCCCC2)cc1 ZINC000033618933 564128356 /nfs/dbraw/zinc/12/83/56/564128356.db2.gz AGAHPXOPVGXIJO-UHFFFAOYSA-N 0 0 336.460 4.299 40 30 EIEBRN CC(=O)[C@]12O[C@@]1(C)C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000043759883 564128506 /nfs/dbraw/zinc/12/85/06/564128506.db2.gz LMVLICSGVDWDSM-VCRFCNJVSA-N 0 0 344.495 4.037 40 30 EIEBRN CCCCCC[C@H](O)C[C@H]1O[C@@H]1CCCCCCCC(=O)OC ZINC000101099322 564128676 /nfs/dbraw/zinc/12/86/76/564128676.db2.gz JTZNGIXLOGCDSA-RCCFBDPRSA-N 0 0 328.493 4.379 40 30 EIEBRN C=CCN(CC=C)C(=O)c1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000104563031 564128710 /nfs/dbraw/zinc/12/87/10/564128710.db2.gz VCZDSWYCWCSYCE-UHFFFAOYSA-N 0 0 342.402 4.079 40 30 EIEBRN Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1 ZINC000409174240 564133720 /nfs/dbraw/zinc/13/37/20/564133720.db2.gz UENUVVKDBVOZPK-LICLKQGHSA-N 0 0 334.400 4.103 40 30 EIEBRN N#Cc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1 ZINC000113830557 564134391 /nfs/dbraw/zinc/13/43/91/564134391.db2.gz DFERQMKVDCFEKX-OVCLIPMQSA-N 0 0 340.404 4.103 40 30 EIEBRN N#Cc1cn(CCOc2ccccc2)c2ccc(Br)cc12 ZINC000059109380 564160544 /nfs/dbraw/zinc/16/05/44/564160544.db2.gz MLRRNKHGLDLOPY-UHFFFAOYSA-N 0 0 341.208 4.354 40 30 EIEBRN CCCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 ZINC000206485229 1054282766 /nfs/dbraw/zinc/28/27/66/1054282766.db2.gz TZQMIGQPNFNXRK-YWKYIXQJSA-N 0 0 338.432 4.406 40 30 EIEBRN O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2cccc3c2N1CCC3 ZINC000101351053 219123180 /nfs/dbraw/zinc/12/31/80/219123180.db2.gz BFKLAHMEVQCWKD-HKWRFOASSA-N 0 0 331.202 4.407 40 30 EIEBRN Cc1ccccc1C1=NOC(=O)/C1=C\c1ccc(Br)cc1 ZINC000101662673 219154264 /nfs/dbraw/zinc/15/42/64/219154264.db2.gz AUSGVEGDYFYYQL-GDNBJRDFSA-N 0 0 342.192 4.102 40 30 EIEBRN C=CCCCCCCCCCCC[C@@H](O)C[C@@H](O)COC(C)=O ZINC000003979032 210096799 /nfs/dbraw/zinc/09/67/99/210096799.db2.gz NLBYRERHXBTBBR-RTBURBONSA-N 0 0 328.493 4.139 40 30 endogenous,in-man EIEBRN O=C(CCC1CCCCC1)/N=C1\N=C2N=CC=CN2Cc2ccccc21 ZINC000102943047 219242279 /nfs/dbraw/zinc/24/22/79/219242279.db2.gz BCURRLOFJHHKFB-ATJXCDBQSA-N 0 0 348.450 4.090 40 30 EIEBRN C/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccc(C)cc1C ZINC000102960244 219244504 /nfs/dbraw/zinc/24/45/04/219244504.db2.gz FNUWZRBENSNARO-GBMPFIQJSA-N 0 0 339.439 4.385 40 30 EIEBRN COC(=O)/C=C\SC(=S)C1=C(NC2CCCCC2)CCC1 ZINC000104203753 219360716 /nfs/dbraw/zinc/36/07/16/219360716.db2.gz MPMSPCBRWHNLJI-BVNXTNMISA-N 0 0 325.499 4.308 40 30 EIEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)C(=Cc2ccccc2O)S1 ZINC000032597727 212814660 /nfs/dbraw/zinc/81/46/60/212814660.db2.gz GUJFUGXEVACOIB-ZROIWOOFSA-N 0 0 341.348 4.032 40 30 EIEBRN COc1ccc(-c2nc3cc(C#N)ccc3o2)cc1Br ZINC000216792905 241213581 /nfs/dbraw/zinc/21/35/81/241213581.db2.gz OMFPHDUNYHSYIH-UHFFFAOYSA-N 0 0 329.153 4.138 40 30 EIEBRN C=CCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000219806317 241411472 /nfs/dbraw/zinc/41/14/72/241411472.db2.gz ZFZHYRXNNUBZNH-UHFFFAOYSA-N 0 0 328.393 4.434 40 30 EIEBRN CC[C@@H](C)Sc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 ZINC000223667934 241677862 /nfs/dbraw/zinc/67/78/62/241677862.db2.gz QEAKWQVWLGZRPD-SNVBAGLBSA-N 0 0 332.860 4.065 40 30 EIEBRN O=C1Nc2ccc(Cl)cc2C1=NNc1cccc(C(F)(F)F)c1 ZINC000223741261 241685095 /nfs/dbraw/zinc/68/50/95/241685095.db2.gz UDROGEMVXNSDFD-UHFFFAOYSA-N 0 0 339.704 4.127 40 30 EIEBRN Cc1ccc(NN=C2c3cc(C(F)(F)F)ccc3NC2=O)c(C)c1 ZINC000223746783 241688298 /nfs/dbraw/zinc/68/82/98/241688298.db2.gz GSVPATWGPSIXRX-UHFFFAOYSA-N 0 0 333.313 4.091 40 30 EIEBRN C=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1 ZINC000225466375 241877869 /nfs/dbraw/zinc/87/78/69/241877869.db2.gz LQGGZLHHYRCENO-CQSZACIVSA-N 0 0 342.464 4.308 40 30 EIEBRN C=CCOc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1 ZINC000225575981 241933051 /nfs/dbraw/zinc/93/30/51/241933051.db2.gz TZTIDGFVHZKSRV-UHFFFAOYSA-N 0 0 337.419 4.148 40 30 EIEBRN CO[C@@]1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC[C@@H](C)C1 ZINC000225808871 242046387 /nfs/dbraw/zinc/04/63/87/242046387.db2.gz SNBBISVJODJDBK-QRWLVFNGSA-N 0 0 344.455 4.127 40 30 EIEBRN CCCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2C#N)CCCC1 ZINC000225850824 242062636 /nfs/dbraw/zinc/06/26/36/242062636.db2.gz ORRARSMVJVQUDG-HNNXBMFYSA-N 0 0 344.455 4.413 40 30 EIEBRN CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCC1 ZINC000225850611 242062933 /nfs/dbraw/zinc/06/29/33/242062933.db2.gz WMZVOUIJPIYBPV-UHFFFAOYSA-N 0 0 330.428 4.023 40 30 EIEBRN CCCO[C@]1(C(=O)Nc2ccc(OCC)cc2C#N)CCC[C@H](C)C1 ZINC000225855049 242063132 /nfs/dbraw/zinc/06/31/32/242063132.db2.gz RLJBZQIURGXKEV-MGPUTAFESA-N 0 0 344.455 4.271 40 30 EIEBRN CCCO[C@](C)(C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N)C1CC1 ZINC000225858709 242064603 /nfs/dbraw/zinc/06/46/03/242064603.db2.gz PNMZDMNBZJVBQS-VLIAUNLRSA-N 0 0 344.455 4.269 40 30 EIEBRN Cc1ccc(Cc2c(N)cc(C#N)n2CCOc2ccccc2C)cc1 ZINC000225862147 242066519 /nfs/dbraw/zinc/06/65/19/242066519.db2.gz OPVYQAOAIWBGMZ-UHFFFAOYSA-N 0 0 345.446 4.229 40 30 EIEBRN CCCCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl ZINC000225874472 242067167 /nfs/dbraw/zinc/06/71/67/242067167.db2.gz NRLVFNRVLSIBAG-UHFFFAOYSA-N 0 0 338.238 4.476 40 30 EIEBRN N#Cc1cc(N)c(N2CCCCCC2)n1Cc1ccccc1Cl ZINC000225872640 242067943 /nfs/dbraw/zinc/06/79/43/242067943.db2.gz YFUGRJZHVATVJE-UHFFFAOYSA-N 0 0 328.847 4.024 40 30 EIEBRN CCOc1cccc([C@@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)c1 ZINC000020797230 212172371 /nfs/dbraw/zinc/17/23/71/212172371.db2.gz ROBGSIZTBZYZTN-HXUWFJFHSA-N 0 0 347.418 4.313 40 30 EIEBRN CCCCOC(=O)c1ccc2nc(NC(=O)C(F)(F)F)sc2c1 ZINC000020411456 212126276 /nfs/dbraw/zinc/12/62/76/212126276.db2.gz FKYNZRMEKLNLBV-UHFFFAOYSA-N 0 0 346.330 4.404 40 30 EIEBRN COc1ccccc1/N=C1/NC(=O)/C(=C\c2c[nH]c3ccccc23)S1 ZINC000020227561 212113458 /nfs/dbraw/zinc/11/34/58/212113458.db2.gz YORPAZPEBQTJSA-LICLKQGHSA-N 0 0 349.415 4.068 40 30 EIEBRN N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1 ZINC000019204416 212004270 /nfs/dbraw/zinc/00/42/70/212004270.db2.gz JMYXUNDVJSFZGO-UHFFFAOYSA-N 0 0 328.400 4.225 40 30 EIEBRN COc1cc(/C=N/N=C(\C)c2ccc(C)cc2C)cc(OC)c1OC ZINC000016911519 211941356 /nfs/dbraw/zinc/94/13/56/211941356.db2.gz KRLKPVGXGNSUPE-LEPZWUDTSA-N 0 0 340.423 4.172 40 30 EIEBRN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(=O)oc3ccccc3c1O2 ZINC000009926825 211134280 /nfs/dbraw/zinc/13/42/80/211134280.db2.gz VYOUQEJJPWTCPN-GOSISDBHSA-N 0 0 344.366 4.324 40 30 EIEBRN N#Cc1cccc(CSc2n[nH]c(-c3ccccc3Cl)n2)c1 ZINC000009198308 211051924 /nfs/dbraw/zinc/05/19/24/211051924.db2.gz UJUJYOYYTMTFHM-UHFFFAOYSA-N 0 0 326.812 4.289 40 30 EIEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OC)c(=O)c1ccccc14 ZINC000008792547 211007218 /nfs/dbraw/zinc/00/72/18/211007218.db2.gz SATDESBYSRVMTA-UHFFFAOYSA-N 0 0 340.382 4.329 40 30 biogenic EIEBRN S=C(N/N=C\c1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 ZINC000005030415 210366772 /nfs/dbraw/zinc/36/67/72/210366772.db2.gz MUPUWUKOLMHHHP-JAIQZWGSSA-N 0 0 347.915 4.107 40 30 EIEBRN C=CCNC(=O)c1sc2nc3ccc(C(C)C)cc3cc2c1N ZINC000004848757 210299318 /nfs/dbraw/zinc/29/93/18/210299318.db2.gz VJYFXTJADLJXGD-UHFFFAOYSA-N 0 0 325.437 4.071 40 30 EIEBRN C[C@H]1C(=O)C=C[C@H]2[C@H]3CC[C@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@H]12 ZINC000005275458 257868020 /nfs/dbraw/zinc/86/80/20/257868020.db2.gz BGCIOIYBKMOBLE-CGZNALQMSA-N 0 0 338.447 4.430 40 30 EIEBRN N#Cc1ccccc1-c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000409036082 257881840 /nfs/dbraw/zinc/88/18/40/257881840.db2.gz KJRDBPNBWMMWCT-CIAFOILYSA-N 0 0 327.347 4.141 40 30 EIEBRN C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OC ZINC000408909775 257886556 /nfs/dbraw/zinc/88/65/56/257886556.db2.gz ILJVRXMXQVQCRA-UHFFFAOYSA-N 0 0 348.398 4.285 40 30 EIEBRN COc1cccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)c1 ZINC000408749770 257889319 /nfs/dbraw/zinc/88/93/19/257889319.db2.gz TZIISYHXNKJDSQ-OQLLNIDSSA-N 0 0 344.823 4.240 40 30 EIEBRN C=CCc1cc(C(=O)Nc2cccc(Br)c2)ccc1OC ZINC000408702940 257892564 /nfs/dbraw/zinc/89/25/64/257892564.db2.gz KRMUYEADWZXJQA-UHFFFAOYSA-N 0 0 346.224 4.439 40 30 EIEBRN N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCC2)cc1F ZINC000408597364 257894622 /nfs/dbraw/zinc/89/46/22/257894622.db2.gz YOJPKEGEYDSEFG-OEAKJJBVSA-N 0 0 337.398 4.238 40 30 EIEBRN C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(SC)cc1 ZINC000224980962 257899655 /nfs/dbraw/zinc/89/96/55/257899655.db2.gz IPEOXGGBLZDWFL-UHFFFAOYSA-N 0 0 347.505 4.407 40 30 EIEBRN C=CCOc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 ZINC000008904919 257900697 /nfs/dbraw/zinc/90/06/97/257900697.db2.gz FOZUFLAIJOVPMC-UHFFFAOYSA-N 0 0 325.408 4.392 40 30 EIEBRN COc1cc(N2CCOCC2)ccc1/C=N/c1cccc2ccccc21 ZINC000409220897 262505190 /nfs/dbraw/zinc/50/51/90/262505190.db2.gz HMJMMUWQOGZMGL-XQNSMLJCSA-N 0 0 346.430 4.436 40 30 EIEBRN C=C(C)COc1cccc(C(=O)NCc2ccc(OC(C)C)cc2)c1 ZINC000036561755 518618513 /nfs/dbraw/zinc/61/85/13/518618513.db2.gz XPARHDQAHGLSJK-UHFFFAOYSA-N 0 0 339.435 4.359 40 30 EIEBRN CCCCCOc1ccc(CN=Nc2cc(Cl)nc(C)n2)cc1 ZINC000004595588 520250946 /nfs/dbraw/zinc/25/09/46/520250946.db2.gz SBUAGQDVEHWHLY-XDHOZWIPSA-N 0 0 332.835 4.453 40 30 EIEBRN CN(CN(C)/N=C\c1ccc(Cl)cc1)/N=C\c1ccc(Cl)cc1 ZINC000031647907 523006709 /nfs/dbraw/zinc/00/67/09/523006709.db2.gz VVBHWDACVPVWJK-ACXSEBCSSA-N 0 0 349.265 4.183 40 30 EIEBRN COc1ccc(C(=O)Oc2ccccc2C=NNc2ccccc2)cc1 ZINC000004402048 523776263 /nfs/dbraw/zinc/77/62/63/523776263.db2.gz MKFGWJWHBKHTTE-PXLXIMEGSA-N 0 0 346.386 4.360 40 30 EIEBRN O=[N+]([O-])c1ccc(N=NC2CCC[C@@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000005733753 527359814 /nfs/dbraw/zinc/35/98/14/527359814.db2.gz QXHASNYQLHTHPM-BXEXVLECSA-N 0 0 332.360 4.261 40 30 EIEBRN CCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC(C)CC1 ZINC000225834889 535744771 /nfs/dbraw/zinc/74/47/71/535744771.db2.gz CHVUCVFECCRHOG-UHFFFAOYSA-N 0 0 344.455 4.269 40 30 EIEBRN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000169601066 574419521 /nfs/dbraw/zinc/41/95/21/574419521.db2.gz WTKBZJAWPZXKJU-SQBLYHGDSA-N 0 0 346.467 4.202 40 30 endogenous,in-man EIEBRN Oc1ccc(Br)cc1/C=N/c1cnc2ccccc2c1 ZINC000001703800 563405383 /nfs/dbraw/zinc/40/53/83/563405383.db2.gz UFDBAJHILWHJLP-GIJQJNRQSA-N 0 0 327.181 4.454 40 30 EIEBRN C#CCOc1ccccc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 ZINC000408558156 563476548 /nfs/dbraw/zinc/47/65/48/563476548.db2.gz QFIIPQKCYOZORQ-SFHVURJKSA-N 0 0 343.835 4.131 40 30 EIEBRN Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1C(C)(C)C ZINC000408589008 563487204 /nfs/dbraw/zinc/48/72/04/563487204.db2.gz CPCUEICWKZDXKL-YBFXNURJSA-N 0 0 329.400 4.319 40 30 EIEBRN CC[C@H](C)Oc1ccccc1/C=N/NC(=S)Nc1ccccc1 ZINC000408600367 563493562 /nfs/dbraw/zinc/49/35/62/563493562.db2.gz BUBYWFLYUFVSDR-ITRAFESCSA-N 0 0 327.453 4.184 40 30 EIEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)c(Cl)cc1OC ZINC000408597412 563495174 /nfs/dbraw/zinc/49/51/74/563495174.db2.gz ZAEPJZWQWMSYCT-SRZZPIQSSA-N 0 0 344.798 4.170 40 30 EIEBRN CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1 ZINC000005376910 563530003 /nfs/dbraw/zinc/53/00/03/563530003.db2.gz JOJYDKFZXBYPLC-WJDWOHSUSA-N 0 0 326.396 4.280 40 30 EIEBRN CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1 ZINC000005551671 563538866 /nfs/dbraw/zinc/53/88/66/563538866.db2.gz OJCHENMXEDKOSA-WJDWOHSUSA-N 0 0 342.395 4.116 40 30 EIEBRN CC(=O)/C(=C/c1ccc(Br)cc1)C(=O)c1ccccc1 ZINC000005601718 563542176 /nfs/dbraw/zinc/54/21/76/563542176.db2.gz NRIKPQQQXLNGFG-WJDWOHSUSA-N 0 0 329.193 4.304 40 30 EIEBRN O=c1[nH]c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2[nH]1 ZINC000006228486 563561745 /nfs/dbraw/zinc/56/17/45/563561745.db2.gz MHFAZJAIVVBYCY-LPYMAVHISA-N 0 0 343.386 4.186 40 30 EIEBRN C[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(CC#N)cc1 ZINC000013709095 563713926 /nfs/dbraw/zinc/71/39/26/563713926.db2.gz KAVSESLHWCCVGW-HNNXBMFYSA-N 0 0 330.387 4.312 40 30 EIEBRN Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccccc1 ZINC000016268629 563807435 /nfs/dbraw/zinc/80/74/35/563807435.db2.gz UTCDYVXGOQAHGW-STZFKDTASA-N 0 0 348.475 4.415 40 30 EIEBRN Oc1ccccc1/C=N\N=C/c1c[nH]c2ccc(Br)cc12 ZINC000016919807 563825694 /nfs/dbraw/zinc/82/56/94/563825694.db2.gz LOAJKPHBZHVNKK-QJUDHZBZSA-N 0 0 342.196 4.089 40 30 EIEBRN CC(=O)Nc1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1 ZINC000016921014 563825990 /nfs/dbraw/zinc/82/59/90/563825990.db2.gz URYXCFONWNNSDU-UCQKPKSFSA-N 0 0 339.398 4.497 40 30 EIEBRN COC(=O)/C=C\SC(=S)C1=C(NC2CCCCC2)CCC1 ZINC000017109210 563836781 /nfs/dbraw/zinc/83/67/81/563836781.db2.gz MPMSPCBRWHNLJI-QZQJRLOHSA-N 0 0 325.499 4.308 40 30 EIEBRN COc1ccc2c(c1)/C(=N\OC(=O)c1ccccc1SC)CCC2 ZINC000012371431 563883678 /nfs/dbraw/zinc/88/36/78/563883678.db2.gz LSHBXTHSKUCRFO-JZJYNLBNSA-N 0 0 341.432 4.315 40 30 EIEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)C(=Cc2ccc(O)cc2)S1 ZINC000032597724 563914095 /nfs/dbraw/zinc/91/40/95/563914095.db2.gz VAURCYAPHRMMJS-ZROIWOOFSA-N 0 0 341.348 4.032 40 30 EIEBRN CSc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000253617022 563950406 /nfs/dbraw/zinc/95/04/06/563950406.db2.gz YWCRLIIOCRMGKK-UHFFFAOYSA-N 0 0 345.899 4.218 40 30 EIEBRN CCCC(=O)Nc1c(C)cc2nc(N=NC(C)CC)sc2c1C ZINC000072228556 563966311 /nfs/dbraw/zinc/96/63/11/563966311.db2.gz XXMSITFQSNJJPI-JAIQZWGSSA-N 0 0 332.473 4.271 40 30 EIEBRN C[C@@H]1C(=O)C=C[C@H]2[C@H]3CC[C@@H](OC(=O)c4ccccc4)[C@@]3(C)CC[C@H]12 ZINC000257345560 563970863 /nfs/dbraw/zinc/97/08/63/563970863.db2.gz BGCIOIYBKMOBLE-RISXGMOWSA-N 0 0 338.447 4.430 40 30 EIEBRN Oc1ccccc1/C=N/c1ccc(Br)c2cccnc12 ZINC000096486886 563980810 /nfs/dbraw/zinc/98/08/10/563980810.db2.gz XLKPRILTCCSGIR-VXLYETTFSA-N 0 0 327.181 4.454 40 30 EIEBRN CCCCCCCCNC(=O)C(=O)Nc1cccc2ccccc21 ZINC000100999731 563982895 /nfs/dbraw/zinc/98/28/95/563982895.db2.gz UGLNFVUILLWGTH-UHFFFAOYSA-N 0 0 326.440 4.255 40 30 EIEBRN CCCCCCCNC(=O)C(=O)Nc1ccc(OCCCCC)cc1 ZINC000100993205 563982904 /nfs/dbraw/zinc/98/29/04/563982904.db2.gz QOZIKCUFHIDDCV-UHFFFAOYSA-N 0 0 348.487 4.281 40 30 EIEBRN C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 ZINC000224675321 563994608 /nfs/dbraw/zinc/99/46/08/563994608.db2.gz IKTUDOYNRNZLEI-UHFFFAOYSA-N 0 0 342.247 4.375 40 30 EIEBRN C=CCOc1ccc(NC(=O)c2ccc(OCC)c(OCC)c2)cc1 ZINC000225062332 563995604 /nfs/dbraw/zinc/99/56/04/563995604.db2.gz KYOOJBGEDGICPM-UHFFFAOYSA-N 0 0 341.407 4.301 40 30 EIEBRN C=CCOc1cccc(NC(=S)NCc2cccc(OCC)c2)c1 ZINC000225440569 563995850 /nfs/dbraw/zinc/99/58/50/563995850.db2.gz BZJMCUZXAZNQLP-UHFFFAOYSA-N 0 0 342.464 4.137 40 30 EIEBRN C=CCOc1cccc(NC(=S)NCCCc2ccc(F)cc2)c1 ZINC000225548431 563995902 /nfs/dbraw/zinc/99/59/02/563995902.db2.gz MDCSOIRGBRSQKP-UHFFFAOYSA-N 0 0 344.455 4.310 40 30 EIEBRN CCOc1cc(C=O)ccc1Oc1nc2ccc(C)cc2cc1C#N ZINC000000411955 563998084 /nfs/dbraw/zinc/99/80/84/563998084.db2.gz IJEOTZQHYKNAJH-UHFFFAOYSA-N 0 0 332.359 4.418 40 30 EIEBRN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccco1 ZINC000000550817 564001800 /nfs/dbraw/zinc/00/18/00/564001800.db2.gz XAILHIOUPNNCFU-APSNUPSMSA-N 0 0 339.207 4.016 40 30 EIEBRN CC(=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1 ZINC000005220750 564005871 /nfs/dbraw/zinc/00/58/71/564005871.db2.gz ABYXJLPKQBCIGN-GNQROBMMSA-N 0 0 326.312 4.004 40 30 EIEBRN Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1C ZINC000408791192 564007304 /nfs/dbraw/zinc/00/73/04/564007304.db2.gz WFAYXOMUPLMDHF-NVNXTCNLSA-N 0 0 345.855 4.187 40 30 EIEBRN C#CCOc1ccc2ccccc2c1C=C1C(=O)c2ccccc2C1=O ZINC000408820324 564007429 /nfs/dbraw/zinc/00/74/29/564007429.db2.gz VOSAPVSQWCHKCE-UHFFFAOYSA-N 0 0 338.362 4.314 40 30 EIEBRN C=CCc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)cc(OCC)c1O ZINC000408859023 564007738 /nfs/dbraw/zinc/00/77/38/564007738.db2.gz SBIVEGQVINSFJK-NDENLUEZSA-N 0 0 340.379 4.487 40 30 EIEBRN COC(=O)c1cccc(/N=C/c2cccn2-c2ccc(OC)cc2)c1C ZINC000408952197 564008225 /nfs/dbraw/zinc/00/82/25/564008225.db2.gz LDVMJDQYGUYLLD-HYARGMPZSA-N 0 0 348.402 4.332 40 30 EIEBRN Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000408961987 564008366 /nfs/dbraw/zinc/00/83/66/564008366.db2.gz WPGRLZJSJCCIRL-HAVVHWLPSA-N 0 0 349.478 4.182 40 30 EIEBRN COc1c(Cl)cc(Cl)cc1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000408974158 564008472 /nfs/dbraw/zinc/00/84/72/564008472.db2.gz WAWIYPXDJPDLKT-CNHKJKLMSA-N 0 0 336.178 4.335 40 30 EIEBRN CC(N=Nc1nc(-c2ccccc2)cs1)c1cc(O)ccc1O ZINC000409054047 564009289 /nfs/dbraw/zinc/00/92/89/564009289.db2.gz QMVJXWHTTFTDEK-ODLFYWEKSA-N 0 0 325.393 4.057 40 30 EIEBRN C=CCOc1c(Cl)cc(/C=C2/c3ccccc3NC2=O)cc1OC ZINC000409122060 564010357 /nfs/dbraw/zinc/01/03/57/564010357.db2.gz XADUQEUJNBIWJZ-ZROIWOOFSA-N 0 0 341.794 4.406 40 30 EIEBRN Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1C ZINC000409186611 564010884 /nfs/dbraw/zinc/01/08/84/564010884.db2.gz FNHOEKQKDIKENZ-CIAFOILYSA-N 0 0 325.408 4.384 40 30 EIEBRN O=S(=O)(Oc1cccc(/C=N\c2ccccc2)c1)c1ccccc1 ZINC000409199823 564011008 /nfs/dbraw/zinc/01/10/08/564011008.db2.gz DZZMKJRJHMJOHW-HKWRFOASSA-N 0 0 337.400 4.205 40 30 EIEBRN COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C)c(Cl)c1 ZINC000409247233 564011345 /nfs/dbraw/zinc/01/13/45/564011345.db2.gz GZBARKRSCPSKKI-FYJGNVAPSA-N 0 0 344.842 4.244 40 30 EIEBRN CN(C)/C=N/c1c(C#N)c(-c2ccccc2)cn1-c1ccc(F)cc1 ZINC000409418170 564012222 /nfs/dbraw/zinc/01/22/22/564012222.db2.gz UZRXUMMBSXUXNJ-OEAKJJBVSA-N 0 0 332.382 4.376 40 30 EIEBRN Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000000580324 564012867 /nfs/dbraw/zinc/01/28/67/564012867.db2.gz BFKYVFUPNSGPBF-CFRMEGHHSA-N 0 0 341.418 4.235 40 30 EIEBRN CCOc1ccc(CN=Nc2nc(-c3ccc(C)cc3)cs2)cc1 ZINC000005953571 564014370 /nfs/dbraw/zinc/01/43/70/564014370.db2.gz HOTBUNFQIOHVNL-UDWIEESQSA-N 0 0 337.448 4.385 40 30 EIEBRN Cc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000007717907 564015752 /nfs/dbraw/zinc/01/57/52/564015752.db2.gz FHDBNZKQCPPXOT-VOTSOKGWSA-N 0 0 345.192 4.382 40 30 EIEBRN Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000034954070 564024485 /nfs/dbraw/zinc/02/44/85/564024485.db2.gz LYZWUEGSASVNDC-UHFFFAOYSA-N 0 0 330.347 4.086 40 30 EIEBRN COc1ccccc1/C=C1\C(=O)ON=C1c1cccc2ccccc21 ZINC000005746409 564032970 /nfs/dbraw/zinc/03/29/70/564032970.db2.gz BMVVDRCGOXCLTD-AQTBWJFISA-N 0 0 329.355 4.193 40 30 EIEBRN CCn1nc(C)c(/N=C/c2cc(Br)ccc2OC)c1C ZINC000001100276 564034370 /nfs/dbraw/zinc/03/43/70/564034370.db2.gz GESUCNUNPWVLIV-RQZCQDPDSA-N 0 0 336.233 4.042 40 30 EIEBRN Fc1ccc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000033935954 564050265 /nfs/dbraw/zinc/05/02/65/564050265.db2.gz FXFZYBDLUZHOOS-NKVSQWTQSA-N 0 0 326.400 4.155 40 30 EIEBRN CCCCOc1ccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)cc1 ZINC000015263734 564060009 /nfs/dbraw/zinc/06/00/09/564060009.db2.gz PDOHWFWCQHGOTE-UYRXBGFRSA-N 0 0 346.386 4.082 40 30 EIEBRN C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)cc1 ZINC000008104585 564072251 /nfs/dbraw/zinc/07/22/51/564072251.db2.gz UGKLJLAXRPQABL-MRXNPFEDSA-N 0 0 325.408 4.274 40 30 EIEBRN CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O ZINC000006430214 564086175 /nfs/dbraw/zinc/08/61/75/564086175.db2.gz HMTCNKAGGYIIAT-MHWRWJLKSA-N 0 0 338.388 4.265 40 30 EIEBRN C[C@@H]1C(=O)C=C[C@H]2[C@@H]3CC[C@@H](OC(=O)c4ccccc4)[C@@]3(C)CC[C@H]12 ZINC000227195573 564118331 /nfs/dbraw/zinc/11/83/31/564118331.db2.gz BGCIOIYBKMOBLE-JGMUTOMMSA-N 0 0 338.447 4.430 40 30 EIEBRN CCc1ccc(/N=C/c2cc(Br)c(O)c(OC)c2)cc1 ZINC000008084193 564127033 /nfs/dbraw/zinc/12/70/33/564127033.db2.gz FGDHXUYTQMFZIR-VCHYOVAHSA-N 0 0 334.213 4.476 40 30 EIEBRN Cc1cc(/C=N/c2cccc(F)c2)c(C)n1NC(=O)c1ccccc1 ZINC000008334662 564127212 /nfs/dbraw/zinc/12/72/12/564127212.db2.gz JCCNVGAAOLEKGJ-LPYMAVHISA-N 0 0 335.382 4.379 40 30 EIEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cc(Cl)ccc1C ZINC000408582686 564133639 /nfs/dbraw/zinc/13/36/39/564133639.db2.gz OXJVFKRTIJJPNJ-UHFFFAOYSA-N 0 0 344.798 4.180 40 30 EIEBRN CCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N ZINC000000350688 568422642 /nfs/dbraw/zinc/42/26/42/568422642.db2.gz PCJMHGRXEQQCOH-UHFFFAOYSA-N 0 0 341.436 4.146 40 30 EIEBRN Cc1ccc2[nH]c3nc(N=NC[C@@H]4CC=C(C)C[C@H]4C)nnc3c2c1 ZINC000004713007 210255819 /nfs/dbraw/zinc/25/58/19/210255819.db2.gz YUJSQARWAWWGRC-CRHHGDJKSA-N 0 0 334.427 4.205 40 30 EIEBRN C/C(=N\OCc1ccc(C#N)cc1)c1nc2ccccc2n1C(F)F ZINC000054444423 214238680 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C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O ZINC000006067611 564073341 /nfs/dbraw/zinc/07/33/41/564073341.db2.gz WTKBZJAWPZXKJU-NLEAXPPASA-N 0 0 346.467 4.202 40 30 endogenous,in-man EIEBRN CCc1c(C)c2sc(C(=O)c3ccccc3)c(N)c2c(N)c1C#N ZINC000001584222 564081681 /nfs/dbraw/zinc/08/16/81/564081681.db2.gz XGIQOFGDZPLEFI-UHFFFAOYSA-N 0 0 335.432 4.039 40 30 EIEBRN C=CCOc1ccc(C(=O)NCCCc2ccc(OCC)cc2)cc1 ZINC000219641729 564084122 /nfs/dbraw/zinc/08/41/22/564084122.db2.gz IVVJLJQYSCKJNK-UHFFFAOYSA-N 0 0 339.435 4.013 40 30 EIEBRN C=CCSc1ccccc1C(=O)Nc1ccccc1C(=O)OCC ZINC000219797441 564084176 /nfs/dbraw/zinc/08/41/76/564084176.db2.gz QMHYYFPMADUPGY-UHFFFAOYSA-N 0 0 341.432 4.394 40 30 EIEBRN C=CCSc1ccccc1C(=O)NCCCc1ccccc1OC ZINC000219811601 564084200 /nfs/dbraw/zinc/08/42/00/564084200.db2.gz GAKWEGIJOSYHJE-UHFFFAOYSA-N 0 0 341.476 4.336 40 30 EIEBRN C[C@H]1CCCc2c(-c3ccc(N(C)C)cc3)c(C#N)c(N)c(C#N)c21 ZINC000016609133 564090658 /nfs/dbraw/zinc/09/06/58/564090658.db2.gz 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564133238 /nfs/dbraw/zinc/13/32/38/564133238.db2.gz FEZCKZRIYALKOT-UHFFFAOYSA-N 0 0 347.443 4.454 40 30 EIEBRN CCCOc1c(I)cc(C(C)(C)C)cc1C#N ZINC000225292979 564133756 /nfs/dbraw/zinc/13/37/56/564133756.db2.gz WEBSBCFMZKVXIY-UHFFFAOYSA-N 0 0 343.208 4.249 40 30 EIEBRN CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)c(C#N)c1 ZINC000225676046 564146737 /nfs/dbraw/zinc/14/67/37/564146737.db2.gz HZOBGJICWKWBIF-UHFFFAOYSA-N 0 0 334.419 4.407 40 30 EIEBRN CCCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O ZINC000015449175 564152930 /nfs/dbraw/zinc/15/29/30/564152930.db2.gz ZBVKFVTUHVIICH-OALUTQOASA-N 0 0 330.509 4.363 40 30 biogenic,in-vitro EIEBRN CCCCCCCCCCCCC[C@@H](O)C[C@H](O)COC(C)=O ZINC000015449173 564152931 /nfs/dbraw/zinc/15/29/31/564152931.db2.gz ZBVKFVTUHVIICH-MOPGFXCFSA-N 0 0 330.509 4.363 40 30 biogenic,in-vitro EIEBRN N#Cc1c(N)n(C[C@H]2CCCO2)c(-c2ccccc2)c1-c1ccccc1 ZINC000004676080 210244381 /nfs/dbraw/zinc/24/43/81/210244381.db2.gz UOUISZJWYUHXLO-GOSISDBHSA-N 0 0 343.430 4.455 40 30 EIEBRN CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1 ZINC000004522539 210213399 /nfs/dbraw/zinc/21/33/99/210213399.db2.gz NEEISAMYGWPAKZ-AUWJEWJLSA-N 0 0 338.407 4.217 40 30 EIEBRN CCn1nc(C)c(/N=C/c2ccc(N(C)C)c(Br)c2)c1C ZINC000100297461 219095779 /nfs/dbraw/zinc/09/57/79/219095779.db2.gz OZTGBKSTTUAZFK-VCHYOVAHSA-N 0 0 349.276 4.099 40 30 EIEBRN CCCCC[C@@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC ZINC000004404035 210187330 /nfs/dbraw/zinc/18/73/30/210187330.db2.gz QZAJJEFYEVWODE-XLAORIBOSA-N 0 0 326.477 4.395 40 30 EIEBRN COc1cc(/C=C/C(=O)c2ccc(C)cc2C)cc(OC)c1OC ZINC000004276692 210159996 /nfs/dbraw/zinc/15/99/96/210159996.db2.gz MLBHSSJSUDATFI-VQHVLOKHSA-N 0 0 326.392 4.225 40 30 EIEBRN N#CC(=NNc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1 ZINC000004262763 210154449 /nfs/dbraw/zinc/15/44/49/210154449.db2.gz XZOMJJABNSHNCI-HYARGMPZSA-N 0 0 330.178 4.209 40 30 EIEBRN CC(C)OC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000066088086 215009291 /nfs/dbraw/zinc/00/92/91/215009291.db2.gz YIJYLBFWMWNLNU-FPOVZHCZSA-N 0 0 334.415 4.394 40 30 EIEBRN O=[N+]([O-])c1ccc(N=NC2C[C@H]3CC[C@@H]2CCCC3)c([N+](=O)[O-])c1 ZINC000043761765 213596400 /nfs/dbraw/zinc/59/64/00/213596400.db2.gz YTINOUCLXLKUEY-NMYYYKRWSA-N 0 0 332.360 4.261 40 30 EIEBRN CCCCCCCCCCOC(=O)CC[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000103007070 219247240 /nfs/dbraw/zinc/24/72/40/219247240.db2.gz YZNLNKIJBPDHNN-KRWDZBQOSA-N 0 0 343.508 4.149 40 30 EIEBRN C=C(C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103547892 219313768 /nfs/dbraw/zinc/31/37/68/219313768.db2.gz WOISXUMMZSMYSB-UHFFFAOYSA-N 0 0 346.189 4.354 40 30 EIEBRN O[C@H]1c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 ZINC000104102161 219347374 /nfs/dbraw/zinc/34/73/74/219347374.db2.gz XRSVANNHTJTWGJ-YXSIBAOTSA-N 0 0 329.355 4.228 40 30 EIEBRN C=CCc1ccccc1OCCCCn1c(C=O)nc2ccccc21 ZINC000041058298 213412774 /nfs/dbraw/zinc/41/27/74/213412774.db2.gz UKIBOGSQFGTQMN-UHFFFAOYSA-N 0 0 334.419 4.437 40 30 EIEBRN Oc1ccc(Br)cc1/C=N\c1cccc2cccnc21 ZINC000104211763 219360461 /nfs/dbraw/zinc/36/04/61/219360461.db2.gz PRMRIQSTCMMWGE-GRSHGNNSSA-N 0 0 327.181 4.454 40 30 EIEBRN COC(=O)/C=C/SC(=S)C1=C(NC2CCCCC2)CCC1 ZINC000104203749 219360653 /nfs/dbraw/zinc/36/06/53/219360653.db2.gz MPMSPCBRWHNLJI-PZIYANPZSA-N 0 0 325.499 4.308 40 30 EIEBRN CCOC(=O)C=C1CSC(=Nc2ccc(Cl)c(Cl)c2)N1 ZINC000104274498 219368589 /nfs/dbraw/zinc/36/85/89/219368589.db2.gz ABXNQFSABMXXDG-SSZFMOIBSA-N 0 0 331.224 4.122 40 30 EIEBRN C=CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 ZINC000005253780 563524454 /nfs/dbraw/zinc/52/44/54/563524454.db2.gz NMAJLKYYTVDRMA-UHFFFAOYSA-N 0 0 326.834 4.114 40 30 EIEBRN COc1ccc([C@H]2CC(=O)C=C3c4ccc(OC)cc4CC[C@@H]32)cc1 ZINC000001556394 209758863 /nfs/dbraw/zinc/75/88/63/209758863.db2.gz QFYSSUQEOPOWJN-NHCUHLMSSA-N 0 0 334.415 4.406 40 30 EIEBRN Cc1ccc(-c2nn(-c3cccc(F)c3)c(N)c2C#N)c(Cl)c1 ZINC000039955152 213245076 /nfs/dbraw/zinc/24/50/76/213245076.db2.gz CWASFVDKULKLGY-UHFFFAOYSA-N 0 0 326.762 4.094 40 30 EIEBRN Cc1ccc(-c2nn(-c3ccc(F)cc3)c(N)c2C#N)c(Cl)c1 ZINC000039955164 213245086 /nfs/dbraw/zinc/24/50/86/213245086.db2.gz LQUYGBAKFGWWBY-UHFFFAOYSA-N 0 0 326.762 4.094 40 30 EIEBRN CC(C)N=Nc1nc2ccc(NC(=O)c3cccs3)cc2s1 ZINC000072229678 216071202 /nfs/dbraw/zinc/07/12/02/216071202.db2.gz OYGRSMGSLRAGKX-UHFFFAOYSA-N 0 0 330.438 4.418 40 30 EIEBRN C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(OC)cc2)cc1 ZINC000030558712 212701870 /nfs/dbraw/zinc/70/18/70/212701870.db2.gz LFFFKBSMXTYULM-IBGZPJMESA-N 0 0 325.408 4.141 40 30 EIEBRN C[Si](C)(C)C#CC1N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000195790082 241034717 /nfs/dbraw/zinc/03/47/17/241034717.db2.gz GTPJVOYQYCLVEJ-UHFFFAOYSA-N 0 0 348.566 4.211 40 30 EIEBRN O/N=C\c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000216862764 241214681 /nfs/dbraw/zinc/21/46/81/241214681.db2.gz YJSOFSQGGOCGSH-IUXPMGMMSA-N 0 0 340.604 4.490 40 30 EIEBRN C#CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(Cl)c1 ZINC000216888626 241218353 /nfs/dbraw/zinc/21/83/53/241218353.db2.gz ALFWEOJAKZQEAI-PKNBQFBNSA-N 0 0 340.806 4.417 40 30 EIEBRN C=CCSc1ccccc1C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000219797264 241409333 /nfs/dbraw/zinc/40/93/33/241409333.db2.gz WJPCATPJJQSVOL-UHFFFAOYSA-N 0 0 341.432 4.394 40 30 EIEBRN C=CCSc1ccccc1C(=O)NCCCc1ccc(F)cc1 ZINC000219811495 241410967 /nfs/dbraw/zinc/41/09/67/241410967.db2.gz YSTNMVCXVUGOJG-UHFFFAOYSA-N 0 0 329.440 4.466 40 30 EIEBRN CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)c(C#N)c1 ZINC000225822490 242053174 /nfs/dbraw/zinc/05/31/74/242053174.db2.gz WQNRHOWYUYBNCS-IBGZPJMESA-N 0 0 332.444 4.271 40 30 EIEBRN CCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2C#N)CCCCC1 ZINC000225830100 242054202 /nfs/dbraw/zinc/05/42/02/242054202.db2.gz DOFZDMDSFDJMJX-HNNXBMFYSA-N 0 0 344.455 4.413 40 30 EIEBRN CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC)cc1C#N ZINC000225841113 242059178 /nfs/dbraw/zinc/05/91/78/242059178.db2.gz PZZHNEWKFYEQCS-IBGZPJMESA-N 0 0 332.444 4.127 40 30 EIEBRN CCCCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C#N ZINC000225783959 242034097 /nfs/dbraw/zinc/03/40/97/242034097.db2.gz OUXRQBZSJFWEGZ-UHFFFAOYSA-N 0 0 335.618 4.046 40 30 EIEBRN C=CCOc1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1 ZINC000225783962 242034122 /nfs/dbraw/zinc/03/41/22/242034122.db2.gz AORIFLWIKYYSCE-HNNXBMFYSA-N 0 0 342.464 4.005 40 30 EIEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1nc3ccccc3n1CC)C2 ZINC000019524330 212037949 /nfs/dbraw/zinc/03/79/49/212037949.db2.gz COWXGEDRTFBPQG-QVKFZJNVSA-N 0 0 337.467 4.055 40 30 EIEBRN C=CCOC(=O)c1ccc(OCc2ccccc2)c(Br)c1 ZINC000111924660 220225819 /nfs/dbraw/zinc/22/58/19/220225819.db2.gz IXFNXDKOVFUCOC-UHFFFAOYSA-N 0 0 347.208 4.371 40 30 EIEBRN CCOc1ccc([C@@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)cc1 ZINC000013639974 211597141 /nfs/dbraw/zinc/59/71/41/211597141.db2.gz AOBVQUOXYCCMSZ-HXUWFJFHSA-N 0 0 347.418 4.313 40 30 EIEBRN C=CCNc1nc2c(cnn2-c2ccccc2)c(Nc2ccccc2)n1 ZINC000009648244 211111741 /nfs/dbraw/zinc/11/17/41/211111741.db2.gz MXHYTDWXPUDYPR-UHFFFAOYSA-N 0 0 342.406 4.157 40 30 EIEBRN Cc1ccc(SCC#CC#CC[S@@](=O)c2ccc(C)cc2)cc1 ZINC000006487653 210639124 /nfs/dbraw/zinc/63/91/24/210639124.db2.gz KOOKUTBPOUQZNH-QHCPKHFHSA-N 0 0 338.497 4.210 40 30 EIEBRN N#Cc1c(Cl)nc2c(c1-c1cccc(Br)c1)COCC2 ZINC000096511102 218880770 /nfs/dbraw/zinc/88/07/70/218880770.db2.gz QMJRLLNTWCKZIX-UHFFFAOYSA-N 0 0 349.615 4.109 40 30 EIEBRN Fc1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1 ZINC000004887620 210313334 /nfs/dbraw/zinc/31/33/34/210313334.db2.gz WBDOUSKIVQKCMP-LSCVHKIXSA-N 0 0 342.226 4.453 40 30 EIEBRN CO/N=C(\c1ccc(OCCOc2ccc(C#N)cc2)cc1)C(C)C ZINC000004748225 210269184 /nfs/dbraw/zinc/26/91/84/210269184.db2.gz XSXNCWXPWUTYCH-XDOYNYLZSA-N 0 0 338.407 4.023 40 30 EIEBRN C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O)=C(C=O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921039 221204452 /nfs/dbraw/zinc/20/44/52/221204452.db2.gz ICMWWNHDUZJFDW-IOYQZSKESA-N 0 0 332.484 4.401 40 30 EIEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCCC1=O ZINC000118936680 221206068 /nfs/dbraw/zinc/20/60/68/221206068.db2.gz RWDIZJOORSGFGK-WNHSNXHDSA-N 0 0 342.479 4.247 40 30 EIEBRN Cc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 ZINC000409229312 257873995 /nfs/dbraw/zinc/87/39/95/257873995.db2.gz NAKGDLSTMZLLFH-RIYZIHGNSA-N 0 0 332.812 4.441 40 30 EIEBRN CCOC(=O)c1cccc(/N=C\c2ccc(N3CCCC3)c(F)c2)c1 ZINC000409066223 257880896 /nfs/dbraw/zinc/88/08/96/257880896.db2.gz KKTPVIGBLMEDGV-HMAPJEAMSA-N 0 0 340.398 4.353 40 30 EIEBRN COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1OC(C)C ZINC000409013195 257882764 /nfs/dbraw/zinc/88/27/64/257882764.db2.gz MEMIBXAAHBCTDS-UDWIEESQSA-N 0 0 326.396 4.191 40 30 EIEBRN C=CCNC(=O)Nc1ccc2sc3nc4ccccc4nc3c2c1 ZINC000409001036 257883420 /nfs/dbraw/zinc/88/34/20/257883420.db2.gz ZYWSMZIFDAUTPV-UHFFFAOYSA-N 0 0 334.404 4.305 40 30 EIEBRN C=CCOc1ccc(C=NNc2ccccc2)cc1Br ZINC000408740758 257889148 /nfs/dbraw/zinc/88/91/48/257889148.db2.gz HXKIOZBPBJYXAL-LDADJPATSA-N 0 0 331.213 4.460 40 30 EIEBRN CCn1c2ccccc2nc1NN=Cc1ccc(Br)cc1 ZINC000408692810 257892897 /nfs/dbraw/zinc/89/28/97/257892897.db2.gz VYXMGUSSFNTDDO-WOJGMQOQSA-N 0 0 343.228 4.265 40 30 EIEBRN C(/C=C\c1ccccc1)=N\N1CCN(/N=C\C=C/c2ccccc2)CC1 ZINC000017422650 518369973 /nfs/dbraw/zinc/36/99/73/518369973.db2.gz TWTJAKPOILRVIW-BMCGREMXSA-N 0 0 344.462 4.002 40 30 EIEBRN C=CCOc1cccc(NC(=S)NCCCc2cccc(C)c2)c1 ZINC000225393624 519058705 /nfs/dbraw/zinc/05/87/05/519058705.db2.gz YNJMQQCILSQMKT-UHFFFAOYSA-N 0 0 340.492 4.479 40 30 EIEBRN CC(=O)/C(=N\Nc1ccccc1)Sc1nc2ccccc2s1 ZINC000016138737 519353301 /nfs/dbraw/zinc/35/33/01/519353301.db2.gz NTFJXISWHYXKDN-XDJHFCHBSA-N 0 0 327.434 4.403 40 30 EIEBRN CCCCCCCCSc1cc(C(N)=O)cc(Br)n1 ZINC000068569539 520046058 /nfs/dbraw/zinc/04/60/58/520046058.db2.gz OFYYUJOBYTYVFU-UHFFFAOYSA-N 0 0 345.306 4.396 40 30 EIEBRN CCOC(=O)C(Cc1ccc2ccccc2n1)N=Nc1ccc(C)cc1 ZINC000027586546 520397846 /nfs/dbraw/zinc/39/78/46/520397846.db2.gz FWZJCCQOPMWHDY-GFMRDNFCSA-N 0 0 347.418 4.117 40 30 EIEBRN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 ZINC000004626414 521169400 /nfs/dbraw/zinc/16/94/00/521169400.db2.gz GRJADAMCJBLZIA-YJBOKZPZSA-N 0 0 329.440 4.187 40 30 EIEBRN COc1cc(C=NNc2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000031723532 522007620 /nfs/dbraw/zinc/00/76/20/522007620.db2.gz BCKBXKGIFZTBHM-JCMHNJIXSA-N 0 0 346.386 4.360 40 30 EIEBRN N#CCc1ccc(NC(=S)NCCSC2CCCCC2)cc1 ZINC000225357263 526485041 /nfs/dbraw/zinc/48/50/41/526485041.db2.gz FAIHQCAKTTXZAV-UHFFFAOYSA-N 0 0 333.526 4.105 40 30 EIEBRN O=C(COc1ccc(Cl)cc1)O/N=C1\CCSc2ccccc21 ZINC000005604675 526953834 /nfs/dbraw/zinc/95/38/34/526953834.db2.gz BOIUDKWFPGDZDC-XDJHFCHBSA-N 0 0 347.823 4.162 40 30 EIEBRN COC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCCCC1 ZINC000225806641 536543848 /nfs/dbraw/zinc/54/38/48/536543848.db2.gz VLZFYXDVWWZIGA-UHFFFAOYSA-N 0 0 330.428 4.023 40 30 EIEBRN CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC)cc1C#N ZINC000225846581 534958528 /nfs/dbraw/zinc/95/85/28/534958528.db2.gz FISHPIXGGHDSIB-LJQANCHMSA-N 0 0 332.444 4.271 40 30 EIEBRN O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000000478750 563335724 /nfs/dbraw/zinc/33/57/24/563335724.db2.gz JNPPXCJYNJBXPG-UHFFFAOYSA-N 0 0 348.141 4.364 40 30 EIEBRN C(=N/N1CCCCCC1)\c1ccc(/C=N/N2CCCCCC2)cc1 ZINC000001574985 563393501 /nfs/dbraw/zinc/39/35/01/563393501.db2.gz ANQWTYGPWQLCOZ-KSTNYAOJSA-N 0 0 326.488 4.106 40 30 EIEBRN COc1cccc(/N=C/c2ccccc2I)c1 ZINC000408550926 563460117 /nfs/dbraw/zinc/46/01/17/563460117.db2.gz KSRMPQGDGCAMHI-MHWRWJLKSA-N 0 0 337.160 4.050 40 30 EIEBRN Cc1cc(C=NNc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1 ZINC000408586035 563485592 /nfs/dbraw/zinc/48/55/92/563485592.db2.gz AUCPPVLYAYZACO-FYJGNVAPSA-N 0 0 329.407 4.416 40 30 EIEBRN Cc1ccc(-n2cccc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408592612 563492719 /nfs/dbraw/zinc/49/27/19/563492719.db2.gz MWLOEKUWMVUGBR-DEDYPNTBSA-N 0 0 335.363 4.245 40 30 EIEBRN Cc1cc(N2CCCC2)c(F)cc1/C=N/OCc1ccccc1C#N ZINC000408593538 563493445 /nfs/dbraw/zinc/49/34/45/563493445.db2.gz AYUWOVWKRIERSZ-YDZHTSKRSA-N 0 0 337.398 4.157 40 30 EIEBRN CC(C)Oc1ccccc1/C=N\c1sc2c(c1C#N)CCN(C)C2 ZINC000408600527 563493657 /nfs/dbraw/zinc/49/36/57/563493657.db2.gz CMLLAJBQIZYZIY-NHDPSOOVSA-N 0 0 339.464 4.145 40 30 EIEBRN N#Cc1ccccc1CO/N=C/c1ccc(-c2ccccc2C#N)o1 ZINC000408597124 563495177 /nfs/dbraw/zinc/49/51/77/563495177.db2.gz WOGCZMYQORRMNV-YDZHTSKRSA-N 0 0 327.343 4.241 40 30 EIEBRN CCc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1 ZINC000005551596 563538838 /nfs/dbraw/zinc/53/88/38/563538838.db2.gz NRCNJYYPLVZQHA-WJDWOHSUSA-N 0 0 326.396 4.280 40 30 EIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1OCC ZINC000408709891 563599023 /nfs/dbraw/zinc/59/90/23/563599023.db2.gz ZAOZRZZDESGGEU-UHFFFAOYSA-N 0 0 348.487 4.281 40 30 EIEBRN CCOc1ccc(/C(C)=N/NCc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000408710579 563599353 /nfs/dbraw/zinc/59/93/53/563599353.db2.gz LIMOTNBNQXNVPK-UDWIEESQSA-N 0 0 347.802 4.161 40 30 EIEBRN O=C(/C(=N/N=C/c1cccc(O)c1)c1ccccc1)c1ccccc1 ZINC000007946957 563617992 /nfs/dbraw/zinc/61/79/92/563617992.db2.gz LHEMVQGAGRJZBY-LNEICIBQSA-N 0 0 328.371 4.098 40 30 EIEBRN C[C@H](NNC(=S)N(C)C1CCCCC1)c1nccc2ccccc21 ZINC000008659478 563634633 /nfs/dbraw/zinc/63/46/33/563634633.db2.gz 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/nfs/dbraw/zinc/88/00/56/257880056.db2.gz LOBIIFYUJLCMCB-BKUYFWCQSA-N 0 0 340.423 4.411 40 30 EIEBRN Cc1cc([N+](=O)[O-])ccc1/N=C\c1ccc(N2CCCC2)c(F)c1 ZINC000409070977 257881161 /nfs/dbraw/zinc/88/11/61/257881161.db2.gz HRLFVKGDNKZPKA-NDENLUEZSA-N 0 0 327.359 4.393 40 30 EIEBRN C=CCn1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc21 ZINC000409023936 257882621 /nfs/dbraw/zinc/88/26/21/257882621.db2.gz NRXCHHUXOVLLFY-MHWRWJLKSA-N 0 0 326.421 4.272 40 30 EIEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc2ccccc21 ZINC000408927851 257886323 /nfs/dbraw/zinc/88/63/23/257886323.db2.gz SIQIGYSPZNYZTO-QOCHGBHMSA-N 0 0 333.387 4.464 40 30 EIEBRN COc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2O)cc(Cl)c1O ZINC000408564302 257896862 /nfs/dbraw/zinc/89/68/62/257896862.db2.gz YKSQHQMUUDRPSX-KXXDCUPXSA-N 0 0 348.704 4.175 40 30 EIEBRN Cc1cccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)c1 ZINC000193405822 257847724 /nfs/dbraw/zinc/84/77/24/257847724.db2.gz NARCVEPXDJMVQP-YBEGLDIGSA-N 0 0 336.441 4.273 40 30 EIEBRN Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)[nH]1 ZINC000409295579 518187027 /nfs/dbraw/zinc/18/70/27/518187027.db2.gz FGGDTLCBLWZRMU-UHFFFAOYSA-N 0 0 348.450 4.271 40 30 EIEBRN C=CCc1ccc(O[C@@H](C)Cc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000049181109 519141613 /nfs/dbraw/zinc/14/16/13/519141613.db2.gz HIENDSLJNWIKCF-HNNXBMFYSA-N 0 0 342.435 4.451 40 30 biogenic,in-vitro EIEBRN CCOc1ccc(-c2nc(N=NCc3ccccc3)sc2C)cc1 ZINC000008311878 520802566 /nfs/dbraw/zinc/80/25/66/520802566.db2.gz KZQQPUSZBYJJRL-DEDYPNTBSA-N 0 0 337.448 4.385 40 30 EIEBRN CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CC#N)cc1 ZINC000030852347 522884746 /nfs/dbraw/zinc/88/47/46/522884746.db2.gz BXPRKVYSRGCYEF-KRWDZBQOSA-N 0 0 328.799 4.202 40 30 EIEBRN CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC[C@H](C)C1 ZINC000225833029 535545367 /nfs/dbraw/zinc/54/53/67/535545367.db2.gz GSFHMZFJOCCPAV-YWZLYKJASA-N 0 0 344.455 4.269 40 30 EIEBRN CC1(C)CC(=O)C(=CNc2nc(-c3ccccc3)cs2)C(=O)C1 ZINC000001636073 563398191 /nfs/dbraw/zinc/39/81/91/563398191.db2.gz ZNZNNRSAVMLHBU-UHFFFAOYSA-N 0 0 326.421 4.064 40 30 EIEBRN CCOP(=O)(OCC)O/N=C/c1cccc(C(F)(F)F)c1 ZINC000001719934 563406889 /nfs/dbraw/zinc/40/68/89/563406889.db2.gz HIRUGYYIXBYUBE-CXUHLZMHSA-N 0 0 325.223 4.237 40 30 EIEBRN Fc1ccccc1/N=C\c1ccccc1I ZINC000408551989 563469513 /nfs/dbraw/zinc/46/95/13/563469513.db2.gz QPHUYJCMWREFJC-SXGWCWSVSA-N 0 0 325.124 4.181 40 30 EIEBRN Cc1cc(/N=C/c2ccccc2I)ccc1F ZINC000408551955 563469594 /nfs/dbraw/zinc/46/95/94/563469594.db2.gz PPZHLFDIPYSCJR-RQZCQDPDSA-N 0 0 339.151 4.489 40 30 EIEBRN C=CCOc1ccc(C(=O)Nc2ccc(F)c(C)c2)cc1OCC ZINC000408618780 563499082 /nfs/dbraw/zinc/49/90/82/563499082.db2.gz GNNPGVCQCFFCKW-UHFFFAOYSA-N 0 0 329.371 4.350 40 30 EIEBRN CCc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)cc1 ZINC000005551581 563538925 /nfs/dbraw/zinc/53/89/25/563538925.db2.gz FQHBNLVSUBEVEW-ATVHPVEESA-N 0 0 338.432 4.149 40 30 EIEBRN Cc1cccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)c1 ZINC000005588222 563541525 /nfs/dbraw/zinc/54/15/25/563541525.db2.gz POEFCIULJIIRDO-UHFFFAOYSA-N 0 0 325.437 4.116 40 30 EIEBRN O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1c1ccccc1 ZINC000005600971 563542158 /nfs/dbraw/zinc/54/21/58/563542158.db2.gz SRPHEJAWHWGPHW-CPOQMQJTSA-N 0 0 338.354 4.178 40 30 EIEBRN CCCCC[C@@H]1CC=C[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=O ZINC000005783292 563550069 /nfs/dbraw/zinc/55/00/69/563550069.db2.gz RHRJZMVAROPEFG-QRVBRYPASA-N 0 0 329.440 4.253 40 30 EIEBRN CC[C@@H](C)Oc1c(C=NNc2ccc([N+](=O)[O-])cc2)cccc1OC ZINC000006391117 563566973 /nfs/dbraw/zinc/56/69/73/563566973.db2.gz IZUJJALXEAHIIZ-KZKLBEMASA-N 0 0 343.383 4.227 40 30 EIEBRN CCc1ccccc1/N=C1/NC(=O)/C(=C/c2cccc(F)c2)S1 ZINC000006871094 563589745 /nfs/dbraw/zinc/58/97/45/563589745.db2.gz KXLRACZHZJXOQM-WJDWOHSUSA-N 0 0 326.396 4.280 40 30 EIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(C)(C)C ZINC000408707759 563594318 /nfs/dbraw/zinc/59/43/18/563594318.db2.gz DSBAVEASWDQAFQ-UHFFFAOYSA-N 0 0 332.488 4.399 40 30 EIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1c(C)cccc1C ZINC000408707734 563594365 /nfs/dbraw/zinc/59/43/65/563594365.db2.gz DBMAJDYQCVLXOA-UHFFFAOYSA-N 0 0 332.488 4.499 40 30 EIEBRN CC1=CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C(C(C)C)CC1 ZINC000013409348 563698090 /nfs/dbraw/zinc/69/80/90/563698090.db2.gz DXIKNVJLRXUQJT-OBGWFSINSA-N 0 0 330.344 4.347 40 30 EIEBRN Clc1ccc(CN=Nc2nncc(-c3ccccc3)n2)c(Cl)c1 ZINC000015015417 563772287 /nfs/dbraw/zinc/77/22/87/563772287.db2.gz OUNDDMRQOJZTPA-OCKHKDLRSA-N 0 0 344.205 4.291 40 30 EIEBRN COc1cc(/C=N\N=C(\C)c2ccc(C)cc2C)cc(OC)c1OC ZINC000017023246 563828853 /nfs/dbraw/zinc/82/88/53/563828853.db2.gz KRLKPVGXGNSUPE-CWWYCVOJSA-N 0 0 340.423 4.172 40 30 EIEBRN COc1ccc(/N=C\c2ccc(N(CCC#N)CCC#N)cc2)cc1 ZINC000017187268 563839850 /nfs/dbraw/zinc/83/98/50/563839850.db2.gz ZBUQTHHDOXDXHP-KQWNVCNZSA-N 0 0 332.407 4.080 40 30 EIEBRN CC(CC(=O)c1ccc(Br)cc1)=Nc1ncccc1C ZINC000032100485 563913504 /nfs/dbraw/zinc/91/35/04/563913504.db2.gz KUHPOOYWZUETIY-ZRDIBKRKSA-N 0 0 331.213 4.351 40 30 EIEBRN CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO ZINC000032840896 563914318 /nfs/dbraw/zinc/91/43/18/563914318.db2.gz KVYUBFKSKZWZSV-LKGOPFMKSA-N 0 0 328.493 4.140 40 30 EIEBRN CSc1ccc(C=CC(O)=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101002685 563922924 /nfs/dbraw/zinc/92/29/24/563922924.db2.gz UCJHEFCYWYSGRO-ZAKHIRNJSA-N 0 0 341.388 4.498 40 30 EIEBRN C=CCOc1ccc(C(=O)NCCOc2cccc3ccccc32)cc1 ZINC000223558350 563982339 /nfs/dbraw/zinc/98/23/39/563982339.db2.gz RPQBODYLRYHVEO-UHFFFAOYSA-N 0 0 347.414 4.213 40 30 EIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccc(OCCCC)cc1 ZINC000100993322 563982896 /nfs/dbraw/zinc/98/28/96/563982896.db2.gz FFKZXXWFKSRWIT-UHFFFAOYSA-N 0 0 348.487 4.281 40 30 EIEBRN C=CCNC(=O)c1ccc(OCC)c(COc2cc(C)cc(C)c2)c1 ZINC000224529185 563994253 /nfs/dbraw/zinc/99/42/53/563994253.db2.gz SSCWITNXCYZFRP-UHFFFAOYSA-N 0 0 339.435 4.197 40 30 EIEBRN C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224632463 563994474 /nfs/dbraw/zinc/99/44/74/563994474.db2.gz IUHQJURXKUKRFG-UHFFFAOYSA-N 0 0 345.464 4.002 40 30 EIEBRN C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000224687107 563994619 /nfs/dbraw/zinc/99/46/19/563994619.db2.gz KPHLLAGBQXDQHH-UHFFFAOYSA-N 0 0 335.856 4.338 40 30 EIEBRN C=CCSc1nnc(NC(=O)c2ccccc2SCC=C)s1 ZINC000224836134 563994997 /nfs/dbraw/zinc/99/49/97/563994997.db2.gz XBBSYVGNIBOONR-UHFFFAOYSA-N 0 0 349.506 4.347 40 30 EIEBRN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccccc1Cl ZINC000002308126 564002101 /nfs/dbraw/zinc/00/21/01/564002101.db2.gz UPKZPSWHNGTULU-NVMNQCDNSA-N 0 0 349.246 4.423 40 30 EIEBRN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030729260 564006590 /nfs/dbraw/zinc/00/65/90/564006590.db2.gz WPNUMSNCHRJGOV-CWFJNAJYSA-N 0 0 348.458 4.398 40 30 in-vitro EIEBRN COC(=O)c1ccccc1/N=C\c1cccn1-c1ccc(OC)cc1 ZINC000408952919 564008258 /nfs/dbraw/zinc/00/82/58/564008258.db2.gz NDNNVVWBNGQNIZ-STZFKDTASA-N 0 0 334.375 4.023 40 30 EIEBRN N#Cc1ccccc1-c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)o1 ZINC000409008595 564008956 /nfs/dbraw/zinc/00/89/56/564008956.db2.gz YKXRRSJIXZHRHK-UDWIEESQSA-N 0 0 332.319 4.172 40 30 EIEBRN CCOC(=O)c1cccc(/N=C\c2cccn2-c2ccc(O)cc2)c1 ZINC000409021565 564008997 /nfs/dbraw/zinc/00/89/97/564008997.db2.gz NTECQNJAFYVJLN-STZFKDTASA-N 0 0 334.375 4.110 40 30 EIEBRN COC(=O)c1ccc(/N=C/c2cccc(OC)c2OC(C)C)c(C)c1 ZINC000409020155 564009040 /nfs/dbraw/zinc/00/90/40/564009040.db2.gz MIIJKNYEQIUYKE-CIAFOILYSA-N 0 0 341.407 4.328 40 30 EIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC ZINC000409051151 564009239 /nfs/dbraw/zinc/00/92/39/564009239.db2.gz AURUWIQHJFQXRJ-VBKFSLOCSA-N 0 0 347.436 4.096 40 30 EIEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3cccc(OC)c3)nc1-2 ZINC000409056375 564009269 /nfs/dbraw/zinc/00/92/69/564009269.db2.gz LTJLREZJMHCNQG-JAIQZWGSSA-N 0 0 336.416 4.482 40 30 EIEBRN COc1ccc(Cl)cc1/N=C/c1ccc(N2CCOCC2)cc1C ZINC000409072761 564009477 /nfs/dbraw/zinc/00/94/77/564009477.db2.gz KWWHTJJKMWURTJ-FYJGNVAPSA-N 0 0 344.842 4.244 40 30 EIEBRN CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409083086 564009516 /nfs/dbraw/zinc/00/95/16/564009516.db2.gz KMZCXKBDHFNYTH-PTNGSMBKSA-N 0 0 327.767 4.083 40 30 EIEBRN C=CCc1cc(/C=N/O)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409074302 564009528 /nfs/dbraw/zinc/00/95/28/564009528.db2.gz SXHPKRBNJIBAIW-RGVLZGJSSA-N 0 0 331.799 4.464 40 30 EIEBRN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409084528 564009541 /nfs/dbraw/zinc/00/95/41/564009541.db2.gz YDIQHRLSMNPMJM-VBKFSLOCSA-N 0 0 339.778 4.249 40 30 EIEBRN CC(C)OC(=O)COc1ccc(/C=N\c2ccccc2Cl)cc1 ZINC000409185178 564010889 /nfs/dbraw/zinc/01/08/89/564010889.db2.gz SZSNLRRMLAPCNB-JAIQZWGSSA-N 0 0 331.799 4.421 40 30 EIEBRN CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 ZINC000409240934 564011285 /nfs/dbraw/zinc/01/12/85/564011285.db2.gz VNXALFVVUBKYQZ-OEAKJJBVSA-N 0 0 347.418 4.416 40 30 EIEBRN COC(=O)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000005719962 564014192 /nfs/dbraw/zinc/01/41/92/564014192.db2.gz GZCKWYNYLPVNMM-NYYWCZLTSA-N 0 0 345.192 4.132 40 30 EIEBRN O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc(F)cc1 ZINC000007741445 564015749 /nfs/dbraw/zinc/01/57/49/564015749.db2.gz XZUJUSUTRMALDW-ZZXKWVIFSA-N 0 0 349.155 4.213 40 30 EIEBRN Cn1c2ccccc2s/c1=N\N=C\c1ccccc1C(F)(F)F ZINC000012603337 564018782 /nfs/dbraw/zinc/01/87/82/564018782.db2.gz QDAMZAGNHBVEKW-MRCVDQKJSA-N 0 0 335.354 4.193 40 30 EIEBRN O=C1C[C@H](c2cccc(Cl)c2)CC2=N[C@H]3CCCC[C@@H]3NC=C12 ZINC000017067402 564024794 /nfs/dbraw/zinc/02/47/94/564024794.db2.gz XPZRWRFTSAZIRS-COXVUDFISA-N 0 0 328.843 4.026 40 30 EIEBRN CC(=O)O/N=C(\c1ccccc1)c1ccc2ccccc2c1OC(C)=O ZINC000005383318 564032034 /nfs/dbraw/zinc/03/20/34/564032034.db2.gz FEIBPOGYXVMSOB-LSDHQDQOSA-N 0 0 347.370 4.081 40 30 EIEBRN COc1cccc(CN=Nc2nc(-c3ccccc3)cs2)c1OC ZINC000023099156 564035889 /nfs/dbraw/zinc/03/58/89/564035889.db2.gz COSVDGJWQHSWMJ-YBFXNURJSA-N 0 0 339.420 4.273 40 30 EIEBRN C/C(=N\OCC(=O)NCC(C)C)c1ccc(-c2ccc(F)cc2)s1 ZINC000032935604 564036288 /nfs/dbraw/zinc/03/62/88/564036288.db2.gz WODVSQLRRFPDBO-FYJGNVAPSA-N 0 0 348.443 4.067 40 30 EIEBRN 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343.427 4.271 40 30 EIEBRN COc1cccc(C(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)c1 ZINC000409347135 564011821 /nfs/dbraw/zinc/01/18/21/564011821.db2.gz MJKBBPSFCGTHHB-GDNBJRDFSA-N 0 0 334.293 4.093 40 30 EIEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccccc1F ZINC000006684048 564014896 /nfs/dbraw/zinc/01/48/96/564014896.db2.gz IFZFXEUVNKJYFK-UFWORHAWSA-N 0 0 327.237 4.199 40 30 EIEBRN CCc1ccc([C@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)cc1 ZINC000013639967 564020552 /nfs/dbraw/zinc/02/05/52/564020552.db2.gz ZNFVKABUZJRYDT-FQEVSTJZSA-N 0 0 331.419 4.477 40 30 EIEBRN N#CCc1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 ZINC000015029803 564023951 /nfs/dbraw/zinc/02/39/51/564023951.db2.gz VGNIBKGDEDKLTK-UHFFFAOYSA-N 0 0 330.840 4.278 40 30 EIEBRN C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=S ZINC000211403086 564036089 /nfs/dbraw/zinc/03/60/89/564036089.db2.gz DFXGFYGLDVXPIK-SSZFMOIBSA-N 0 0 344.505 4.064 40 30 EIEBRN CCc1cccc2c1NC(=O)C2=NNc1cccc(Cl)c1Cl ZINC000223733469 564040717 /nfs/dbraw/zinc/04/07/17/564040717.db2.gz QQPSTILPGVYUIL-UHFFFAOYSA-N 0 0 334.206 4.324 40 30 EIEBRN COc1cc2c(cc1OC)C(Nc1ccc(C)cc1C)=NC(C)(C)C2 ZINC000001438370 564065590 /nfs/dbraw/zinc/06/55/90/564065590.db2.gz NTAMGNMGZJNTBN-UHFFFAOYSA-N 0 0 338.451 4.323 40 30 EIEBRN C=CCO[C@@H]1CC2(CCN(C(=O)NC(C)C)CC2)c2ccc(C)cc21 ZINC000096241849 564066555 /nfs/dbraw/zinc/06/65/55/564066555.db2.gz SUSQNEDRDDNYTK-LJQANCHMSA-N 0 0 342.483 4.094 40 30 EIEBRN C=CCOc1cccc(NC(=O)COc2cccc3ccccc32)c1 ZINC000195624754 564067004 /nfs/dbraw/zinc/06/70/04/564067004.db2.gz NVPOTKWGQDBOKZ-UHFFFAOYSA-N 0 0 333.387 4.422 40 30 EIEBRN C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)c1 ZINC000219789426 564084175 /nfs/dbraw/zinc/08/41/75/564084175.db2.gz VNZWBWMBFKHILO-HNNXBMFYSA-N 0 0 325.408 4.141 40 30 EIEBRN O=C1CSC(=S)N1/N=C/c1c2ccccc2cc2ccccc21 ZINC000003229319 564125048 /nfs/dbraw/zinc/12/50/48/564125048.db2.gz XAOZNOBKQGAEDO-VXLYETTFSA-N 0 0 336.441 4.187 40 30 EIEBRN COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccc(Cl)cc1 ZINC000008221904 564127193 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O=[N+]([O-])c1ccc(N=NCc2ccccc2OCc2ccccc2)nc1 ZINC000408900858 564007880 /nfs/dbraw/zinc/00/78/80/564007880.db2.gz YDIVLMXIEYDSBT-CIAFOILYSA-N 0 0 348.362 4.015 40 30 EIEBRN C=CCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408910916 564008006 /nfs/dbraw/zinc/00/80/06/564008006.db2.gz LXPXINMTWLDGGV-UYRXBGFRSA-N 0 0 341.367 4.004 40 30 EIEBRN CN(C)c1ccc(/C=C/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000408931867 564008041 /nfs/dbraw/zinc/00/80/41/564008041.db2.gz RGQRSJKNZKKPCP-WABGWXMBSA-N 0 0 335.451 4.005 40 30 EIEBRN CC/N=C1/S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)N1CC ZINC000408928466 564008064 /nfs/dbraw/zinc/00/80/64/564008064.db2.gz BPHIGMDMQMOTSJ-FLXQFUDPSA-N 0 0 332.469 4.034 40 30 EIEBRN COC(=O)c1cccc(/N=C\c2cccn2-c2ccc(OC)cc2)c1 ZINC000408953892 564008234 /nfs/dbraw/zinc/00/82/34/564008234.db2.gz QLUYVUAVQMOEOW-STZFKDTASA-N 0 0 334.375 4.023 40 30 EIEBRN COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)c1 ZINC000408965790 564008400 /nfs/dbraw/zinc/00/84/00/564008400.db2.gz MAFSZMGJHWVFMQ-GZTJUZNOSA-N 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ZINC000222866376 564038176 /nfs/dbraw/zinc/03/81/76/564038176.db2.gz NZZKWQGCWFZBON-HNNXBMFYSA-N 0 0 334.419 4.037 40 30 EIEBRN CC[C@H](CNC(=S)Nc1ccc(CC#N)cc1)Cc1ccccc1 ZINC000225630884 564048702 /nfs/dbraw/zinc/04/87/02/564048702.db2.gz HXZGFCPNEVXPKT-INIZCTEOSA-N 0 0 337.492 4.308 40 30 EIEBRN CC[C@@H](C)Oc1ccc(NC(=O)[C@](C)(CC(C)C)OC)c(C#N)c1 ZINC000225793840 564049751 /nfs/dbraw/zinc/04/97/51/564049751.db2.gz UNSUXUIDBRRURV-KUHUBIRLSA-N 0 0 332.444 4.125 40 30 EIEBRN COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1 ZINC000059224016 564050482 /nfs/dbraw/zinc/05/04/82/564050482.db2.gz LATYACUFVVXLQW-BOPFTXTBSA-N 0 0 338.432 4.204 40 30 EIEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000059427205 564050725 /nfs/dbraw/zinc/05/07/25/564050725.db2.gz LOGSNQYXHRPRPI-DEDYPNTBSA-N 0 0 334.379 4.448 40 30 EIEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 ZINC000260814693 564052633 /nfs/dbraw/zinc/05/26/33/564052633.db2.gz MIUFAVZJJZQFCK-AVYPCKFXSA-N 0 0 344.455 4.269 40 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