smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(I)cc[nH+]c1NC1CCCCCCC1 ZINC000098180366 219086408 /nfs/dbraw/zinc/08/64/08/219086408.db2.gz OUZDPHHLFBSEAQ-UHFFFAOYSA-N 1 2 344.240 4.519 10 0 EJAELO Nc1c(NC2CCCCCC2)nc[nH+]c1Nc1ccc(Cl)cc1 ZINC000040782210 213386471 /nfs/dbraw/zinc/38/64/71/213386471.db2.gz NUUXCYAYHYAGAX-UHFFFAOYSA-N 1 2 331.851 4.591 10 0 EJAELO Nc1c(Nc2ccc(Cl)cc2)nc[nH+]c1NC1CCCCCC1 ZINC000040782210 213386474 /nfs/dbraw/zinc/38/64/74/213386474.db2.gz NUUXCYAYHYAGAX-UHFFFAOYSA-N 1 2 331.851 4.591 10 0 EJAELO CC(C)CN(CC(C)C)c1nc[nH+]c(Nc2ccc(Cl)cc2)c1N ZINC000040735670 213379298 /nfs/dbraw/zinc/37/92/98/213379298.db2.gz AXIDDIXHGJKKBM-UHFFFAOYSA-N 1 2 347.894 4.574 10 0 EJAELO CC(C)CN(CC(C)C)c1[nH+]cnc(Nc2ccc(Cl)cc2)c1N ZINC000040735670 213379302 /nfs/dbraw/zinc/37/93/02/213379302.db2.gz AXIDDIXHGJKKBM-UHFFFAOYSA-N 1 2 347.894 4.574 10 0 EJAELO CC(C)=CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C)n1 ZINC000019792413 202021336 /nfs/dbraw/zinc/02/13/36/202021336.db2.gz OUQRYEAYLMEGBJ-JOCHJYFZSA-N 1 2 331.463 4.785 10 0 EJAELO CC(C)=CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C)n1 ZINC000019792413 202021340 /nfs/dbraw/zinc/02/13/40/202021340.db2.gz OUQRYEAYLMEGBJ-JOCHJYFZSA-N 1 2 331.463 4.785 10 0 EJAELO Cc1ccc(CNc2nc(N3CCCCCC3)[nH+]c3ccccc32)cc1 ZINC000072260681 216085841 /nfs/dbraw/zinc/08/58/41/216085841.db2.gz NFIAGYPVUZUKFY-UHFFFAOYSA-N 1 2 346.478 4.931 10 0 EJAELO Cc1ccc(Cl)cc1Nc1[nH+]cnc(NC2CCCCC2)c1N ZINC000040704779 202460239 /nfs/dbraw/zinc/46/02/39/202460239.db2.gz UFJBTHJBEAKYBR-UHFFFAOYSA-N 1 2 331.851 4.509 10 0 EJAELO Cc1ccc(Cl)cc1Nc1nc[nH+]c(NC2CCCCC2)c1N ZINC000040704779 202460243 /nfs/dbraw/zinc/46/02/43/202460243.db2.gz UFJBTHJBEAKYBR-UHFFFAOYSA-N 1 2 331.851 4.509 10 0 EJAELO c1c[nH+]c(CN2CCc3c4ccccc4[nH]c3[C@@H]2C2CCCCC2)[nH]1 ZINC000012444749 211385428 /nfs/dbraw/zinc/38/54/28/211385428.db2.gz FGRGUJPSVCNTFV-NRFANRHFSA-N 1 2 334.467 4.571 10 0 EJAELO CCNc1ccc(COc2ccc(Cl)cc2Br)c[nH+]1 ZINC000050831300 214071926 /nfs/dbraw/zinc/07/19/26/214071926.db2.gz DWWYRXLNUOOKCZ-UHFFFAOYSA-N 1 2 341.636 4.508 10 0 EJAELO COc1ccccc1Nc1cc[nH+]c2cc(Br)ccc12 ZINC000054202296 214223688 /nfs/dbraw/zinc/22/36/88/214223688.db2.gz KEZRQUUNGGMRRC-UHFFFAOYSA-N 1 2 329.197 4.750 10 0 EJAELO COc1ccc(-c2cn3cc(-c4ccc(Cl)cc4)[nH+]c3n2C)cc1 ZINC000004678602 210244319 /nfs/dbraw/zinc/24/43/19/210244319.db2.gz RFQCEWOCKPTAGM-UHFFFAOYSA-N 1 2 337.810 4.669 10 0 EJAELO C[N@H+](Cc1cccc(Cl)c1)Cc1ccc(F)cc1Br ZINC000103984118 219335943 /nfs/dbraw/zinc/33/59/43/219335943.db2.gz VAGYQJXUUWMBOK-UHFFFAOYSA-N 1 2 342.639 4.874 10 0 EJAELO C[N@@H+](Cc1cccc(Cl)c1)Cc1ccc(F)cc1Br ZINC000103984118 219335945 /nfs/dbraw/zinc/33/59/45/219335945.db2.gz VAGYQJXUUWMBOK-UHFFFAOYSA-N 1 2 342.639 4.874 10 0 EJAELO CCNc1c2cc(Br)cc(Cl)c2[nH+]c(C)c1CC ZINC000104009929 219339141 /nfs/dbraw/zinc/33/91/41/219339141.db2.gz FOYLFKOVTWIRJP-UHFFFAOYSA-N 1 2 327.653 4.953 10 0 EJAELO Cc1cc(Cl)ccc1Nc1[nH+]cnc(NC2CCCCCC2)c1N ZINC000040703463 213371867 /nfs/dbraw/zinc/37/18/67/213371867.db2.gz DTACWTXYIHIUGS-UHFFFAOYSA-N 1 2 345.878 4.899 10 0 EJAELO Cc1cc(Cl)ccc1Nc1nc[nH+]c(NC2CCCCCC2)c1N ZINC000040703463 213371869 /nfs/dbraw/zinc/37/18/69/213371869.db2.gz DTACWTXYIHIUGS-UHFFFAOYSA-N 1 2 345.878 4.899 10 0 EJAELO Cc1c(Cl)cccc1Nc1[nH+]cnc(NC2CCCCC2)c1N ZINC000040701489 213371729 /nfs/dbraw/zinc/37/17/29/213371729.db2.gz LNDCCIPBVNTHRC-UHFFFAOYSA-N 1 2 331.851 4.509 10 0 EJAELO Cc1c(Cl)cccc1Nc1nc[nH+]c(NC2CCCCC2)c1N ZINC000040701489 213371731 /nfs/dbraw/zinc/37/17/31/213371731.db2.gz LNDCCIPBVNTHRC-UHFFFAOYSA-N 1 2 331.851 4.509 10 0 EJAELO CCc1[nH+]c2ccccc2n1CCOc1cc(C)c(Cl)c(C)c1 ZINC000040227363 213283849 /nfs/dbraw/zinc/28/38/49/213283849.db2.gz JHSDIOBAPMAYID-UHFFFAOYSA-N 1 2 328.843 4.948 10 0 EJAELO Cc1ccc(CNc2nc(N3CCC[C@@H](C)C3)[nH+]c3ccccc32)cc1 ZINC000072260660 216086024 /nfs/dbraw/zinc/08/60/24/216086024.db2.gz QXBYBPSRVBFESQ-QGZVFWFLSA-N 1 2 346.478 4.787 10 0 EJAELO Cc1ccc(NC2=[NH+][C@@H](CC(C)C)CS2)cc1Br ZINC000104052136 219342357 /nfs/dbraw/zinc/34/23/57/219342357.db2.gz KBIRSCBJAIIOJD-LBPRGKRZSA-N 1 2 327.291 4.687 10 0 EJAELO c1cc2c(nc[nH+]c2Nc2ccc(-c3nc4ccccc4s3)cc2)[nH]1 ZINC000040862206 213394462 /nfs/dbraw/zinc/39/44/62/213394462.db2.gz CZUVMGAHFHQKLM-UHFFFAOYSA-N 1 2 343.415 4.978 10 0 EJAELO CC(C)CCNc1[nH+]cnc(Nc2ccc(Cl)cc2Cl)c1N ZINC000040783311 213387037 /nfs/dbraw/zinc/38/70/37/213387037.db2.gz PEZWODDOURWXDB-UHFFFAOYSA-N 1 2 340.258 4.567 10 0 EJAELO CC(C)CCNc1[nH+]cnc(Nc2cc(Cl)cc(Cl)c2)c1N ZINC000040701119 213371457 /nfs/dbraw/zinc/37/14/57/213371457.db2.gz SFYWIJTYXBPLSC-UHFFFAOYSA-N 1 2 340.258 4.567 10 0 EJAELO CC(C)CCNc1nc[nH+]c(Nc2cc(Cl)cc(Cl)c2)c1N ZINC000040701119 213371460 /nfs/dbraw/zinc/37/14/60/213371460.db2.gz SFYWIJTYXBPLSC-UHFFFAOYSA-N 1 2 340.258 4.567 10 0 EJAELO CCCCCn1c(CCCCCNC(=O)CCC)[nH+]c2ccccc21 ZINC000040211236 213281715 /nfs/dbraw/zinc/28/17/15/213281715.db2.gz FLSSWLSMEKHAFL-UHFFFAOYSA-N 1 2 343.515 4.856 10 0 EJAELO CCOc1ccccc1C(=O)Nc1cc(C)[nH+]c2c(C)cc(C)cc12 ZINC000040177065 213279959 /nfs/dbraw/zinc/27/99/59/213279959.db2.gz MZBAPTRVIGZURF-UHFFFAOYSA-N 1 2 334.419 4.811 10 0 EJAELO [NH3+][C@@H](c1cc2cc(Br)ccc2o1)c1ccc(Cl)s1 ZINC000035057085 213007352 /nfs/dbraw/zinc/00/73/52/213007352.db2.gz VVONUSGUFBWQJL-ZDUSSCGKSA-N 1 2 342.645 4.958 10 0 EJAELO Fc1ccc([C@]2(CC3CCOCC3)c3ccccc3-c3[nH+]ccn32)cc1 ZINC000072109255 203162967 /nfs/dbraw/zinc/16/29/67/203162967.db2.gz RXXVIEXCMOKUEL-JOCHJYFZSA-N 1 2 348.421 4.611 10 0 EJAELO Cc1nc([C@@H](C)[NH2+][C@@H](C)c2ccccc2Br)cs1 ZINC000036945688 527032517 /nfs/dbraw/zinc/03/25/17/527032517.db2.gz UTUKITOKXZJSST-VHSXEESVSA-N 1 2 325.275 4.626 10 0 EJAELO Nc1c(NC2CCCCCC2)nc[nH+]c1Nc1ccc(F)c(Cl)c1 ZINC000040797683 213388053 /nfs/dbraw/zinc/38/80/53/213388053.db2.gz SYSRYJFTDGLESW-UHFFFAOYSA-N 1 2 349.841 4.730 10 0 EJAELO Nc1c(Nc2ccc(F)c(Cl)c2)nc[nH+]c1NC1CCCCCC1 ZINC000040797683 213388057 /nfs/dbraw/zinc/38/80/57/213388057.db2.gz SYSRYJFTDGLESW-UHFFFAOYSA-N 1 2 349.841 4.730 10 0 EJAELO CCN(c1ccccc1)c1nc[nH+]c(NCCC2=CCCCC2)c1N ZINC000040679558 213368157 /nfs/dbraw/zinc/36/81/57/213368157.db2.gz QUCVUVMZILVEKR-UHFFFAOYSA-N 1 2 337.471 4.519 10 0 EJAELO COc1ccc(OC)c(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c1 ZINC000040358938 213293145 /nfs/dbraw/zinc/29/31/45/213293145.db2.gz GAAKLBWFOFYJKM-UHFFFAOYSA-N 1 2 328.799 4.957 10 0 EJAELO CCCC(=O)NCCCCCc1[nH+]c2ccccc2n1CCC(C)C ZINC000040211235 213281572 /nfs/dbraw/zinc/28/15/72/213281572.db2.gz BYSQOLQKQCWGFD-UHFFFAOYSA-N 1 2 343.515 4.712 10 0 EJAELO CCCCCCn1c(CCCCCNC(=O)CC)[nH+]c2ccccc21 ZINC000040211073 213281574 /nfs/dbraw/zinc/28/15/74/213281574.db2.gz WALZRXORSVMRJX-UHFFFAOYSA-N 1 2 343.515 4.856 10 0 EJAELO CCC(=CC[N@@H+]1Cc2cc(Cl)cc3[nH]c(=S)n(c32)C[C@H]1C)CC ZINC000026951148 202149770 /nfs/dbraw/zinc/14/97/70/202149770.db2.gz FSSMMXGYUTZUEJ-GFCCVEGCSA-N 1 2 349.931 4.929 10 0 EJAELO CCC(=CC[N@H+]1Cc2cc(Cl)cc3[nH]c(=S)n(c32)C[C@H]1C)CC ZINC000026951148 202149773 /nfs/dbraw/zinc/14/97/73/202149773.db2.gz FSSMMXGYUTZUEJ-GFCCVEGCSA-N 1 2 349.931 4.929 10 0 EJAELO Cc1cc(Br)cn2cc(-c3ccc4c(c3)CCCC4)[nH+]c12 ZINC000036317405 202321728 /nfs/dbraw/zinc/32/17/28/202321728.db2.gz RFZKSRHRFJCWSJ-UHFFFAOYSA-N 1 2 341.252 4.951 10 0 EJAELO Cc1ccc(CNc2nc(N3CCCCC3)[nH+]c3ccccc32)cc1 ZINC000072260658 216085757 /nfs/dbraw/zinc/08/57/57/216085757.db2.gz USIXVOVRJMWFKY-UHFFFAOYSA-N 1 2 332.451 4.541 10 0 EJAELO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1cc(F)ccc1F ZINC000038038951 213195995 /nfs/dbraw/zinc/19/59/95/213195995.db2.gz IPVGAIYQEWVSPA-SECBINFHSA-N 1 2 344.174 4.717 10 0 EJAELO CC1(C)CC/C(=C\c2ccc(Cl)cc2)C[C@]1(O)Cn1cc[nH+]c1 ZINC000020568271 212148098 /nfs/dbraw/zinc/14/80/98/212148098.db2.gz DMYSWZSVMPWRKX-SKTWIKFTSA-N 1 2 330.859 4.561 10 0 EJAELO CCNc1[nH+]cccc1COc1ccc(Cl)cc1Br ZINC000052754633 206085271 /nfs/dbraw/zinc/08/52/71/206085271.db2.gz CLOZQDLHZBJASG-UHFFFAOYSA-N 1 2 341.636 4.508 10 0 EJAELO c1c[nH+]c(CN2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)[nH]1 ZINC000012444751 211385101 /nfs/dbraw/zinc/38/51/01/211385101.db2.gz FGRGUJPSVCNTFV-OAQYLSRUSA-N 1 2 334.467 4.571 10 0 EJAELO COc1cc(Cl)ccc1NC(=O)Oc1cc(C)[nH+]c2ccccc21 ZINC000048523976 564031802 /nfs/dbraw/zinc/03/18/02/564031802.db2.gz DGCUWNWXZMEYSL-UHFFFAOYSA-N 1 2 342.782 4.816 10 0 EJAELO Cc1cc([C@H]2CCCC[N@@H+]2Cc2ccc(OC(F)(F)F)cc2)no1 ZINC000097756377 219054576 /nfs/dbraw/zinc/05/45/76/219054576.db2.gz RNGCOODSDWGRAT-MRXNPFEDSA-N 1 2 340.345 4.609 10 0 EJAELO Cc1cc([C@H]2CCCC[N@H+]2Cc2ccc(OC(F)(F)F)cc2)no1 ZINC000097756377 219054578 /nfs/dbraw/zinc/05/45/78/219054578.db2.gz RNGCOODSDWGRAT-MRXNPFEDSA-N 1 2 340.345 4.609 10 0 EJAELO Cc1ccc(C)c(Nc2[nH+]cnc(NC3CCCCCC3)c2N)c1 ZINC000040704713 213371952 /nfs/dbraw/zinc/37/19/52/213371952.db2.gz JKCMZBJPTWDQBD-UHFFFAOYSA-N 1 2 325.460 4.554 10 0 EJAELO CCN(c1cccc2ccccc21)c1nc[nH+]c(NC(C)(C)C)c1N ZINC000040680392 213368545 /nfs/dbraw/zinc/36/85/45/213368545.db2.gz CJEKZOOMRYTKJP-UHFFFAOYSA-N 1 2 335.455 4.580 10 0 EJAELO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1cc(F)ccc1F ZINC000038038950 213196103 /nfs/dbraw/zinc/19/61/03/213196103.db2.gz IPVGAIYQEWVSPA-VIFPVBQESA-N 1 2 344.174 4.717 10 0 EJAELO C[C@@H](Nc1ccccc1-n1cc[nH+]c1)c1ccc(Br)s1 ZINC000038002432 213187910 /nfs/dbraw/zinc/18/79/10/213187910.db2.gz LCTDHSORQSXYDI-LLVKDONJSA-N 1 2 348.269 4.869 10 0 EJAELO CC(C)=CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(C)n1 ZINC000019792412 212067658 /nfs/dbraw/zinc/06/76/58/212067658.db2.gz OUQRYEAYLMEGBJ-QFIPXVFZSA-N 1 2 331.463 4.785 10 0 EJAELO CC(C)=CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(C)n1 ZINC000019792412 212067660 /nfs/dbraw/zinc/06/76/60/212067660.db2.gz OUQRYEAYLMEGBJ-QFIPXVFZSA-N 1 2 331.463 4.785 10 0 EJAELO COc1ccc(Nc2cc[nH+]c3cc(Br)ccc23)cc1 ZINC000054202294 214223474 /nfs/dbraw/zinc/22/34/74/214223474.db2.gz UJACLHMWAQTLBN-UHFFFAOYSA-N 1 2 329.197 4.750 10 0 EJAELO CCNc1c(C)c(CC)[nH+]c2c(Cl)ccc(Br)c12 ZINC000104156310 219354207 /nfs/dbraw/zinc/35/42/07/219354207.db2.gz DEEKFBGIUOGOBX-UHFFFAOYSA-N 1 2 327.653 4.953 10 0 EJAELO COc1ccc(CCn2c3ccccc3[nH+]c2C(C)(C)C)cc1OC ZINC000040389956 213296851 /nfs/dbraw/zinc/29/68/51/213296851.db2.gz UPBBAWGUBJSRQM-UHFFFAOYSA-N 1 2 338.451 4.594 10 0 EJAELO COC(=O)c1ccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)cc1 ZINC000040358910 213293862 /nfs/dbraw/zinc/29/38/62/213293862.db2.gz HVDKSBDMBWHRLL-UHFFFAOYSA-N 1 2 326.783 4.727 10 0 EJAELO CC(C)c1[nH+]c2ccccc2n1Cc1cccc(Br)c1 ZINC000040231223 213283561 /nfs/dbraw/zinc/28/35/61/213283561.db2.gz FLWGPYDPFPTITO-UHFFFAOYSA-N 1 2 329.241 4.971 10 0 EJAELO CCOc1ccc(C(=O)Nc2cc(C)[nH+]c3c(C)cc(C)cc23)cc1 ZINC000040177055 213279570 /nfs/dbraw/zinc/27/95/70/213279570.db2.gz XXEAESGDMXEFFE-UHFFFAOYSA-N 1 2 334.419 4.811 10 0 EJAELO C[C@H](Nc1ccccc1-n1cc[nH+]c1)c1ccc(Br)s1 ZINC000038002431 202082578 /nfs/dbraw/zinc/08/25/78/202082578.db2.gz LCTDHSORQSXYDI-NSHDSACASA-N 1 2 348.269 4.869 10 0 EJAELO [NH3+][C@H](c1cc2cc(Br)ccc2o1)c1ccc(Cl)s1 ZINC000035057087 202286271 /nfs/dbraw/zinc/28/62/71/202286271.db2.gz VVONUSGUFBWQJL-CYBMUJFWSA-N 1 2 342.645 4.958 10 0 EJAELO Cc1ccc(CNc2nc(N3CCC(C)CC3)[nH+]c3ccccc32)cc1 ZINC000072260661 216085997 /nfs/dbraw/zinc/08/59/97/216085997.db2.gz YPQBUXJDIYLGCD-UHFFFAOYSA-N 1 2 346.478 4.787 10 0 EJAELO Cc1ccc(CNc2nc(N3CCC[C@H](C)C3)[nH+]c3ccccc32)cc1 ZINC000072260659 216086396 /nfs/dbraw/zinc/08/63/96/216086396.db2.gz QXBYBPSRVBFESQ-KRWDZBQOSA-N 1 2 346.478 4.787 10 0 EJAELO COC(=O)c1cccc(Nc2cc[nH+]c3cc(Cl)c(C)cc23)c1 ZINC000072237419 203184106 /nfs/dbraw/zinc/18/41/06/203184106.db2.gz FPXHCMBPVIUOBM-UHFFFAOYSA-N 1 2 326.783 4.727 10 0 EJAELO CNc1c2cc(Br)cc(Cl)c2[nH+]c2c1CCCC2 ZINC000104011585 204094164 /nfs/dbraw/zinc/09/41/64/204094164.db2.gz DVAYHFCCVTURDI-UHFFFAOYSA-N 1 2 325.637 4.571 10 0 EJAELO c1cc(C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)n[nH]1 ZINC000012316315 211344711 /nfs/dbraw/zinc/34/47/11/211344711.db2.gz MHCQYPTVLOPKDS-OAQYLSRUSA-N 1 2 334.467 4.571 10 0 EJAELO c1cc(C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)n[nH]1 ZINC000012316315 211344717 /nfs/dbraw/zinc/34/47/17/211344717.db2.gz MHCQYPTVLOPKDS-OAQYLSRUSA-N 1 2 334.467 4.571 10 0 EJAELO Fc1cccc([C@H]2CCN(Cc3[nH]cc[nH+]3)c3ccccc3S2)c1 ZINC000012241922 211328265 /nfs/dbraw/zinc/32/82/65/211328265.db2.gz IJBVUHKVGPLGNL-QGZVFWFLSA-N 1 2 339.439 4.793 10 0 EJAELO Cc1nc([C@@H](C)[NH2+][C@H](C)c2ccccc2Br)cs1 ZINC000036945690 527034414 /nfs/dbraw/zinc/03/44/14/527034414.db2.gz UTUKITOKXZJSST-NXEZZACHSA-N 1 2 325.275 4.626 10 0 EJAELO Cc1nc([C@H](C)[NH2+][C@@H](C)c2ccccc2Br)cs1 ZINC000036945689 527066036 /nfs/dbraw/zinc/06/60/36/527066036.db2.gz UTUKITOKXZJSST-UWVGGRQHSA-N 1 2 325.275 4.626 10 0 EJAELO Cc1cc([C@@H]2CCCC[N@@H+]2Cc2ccc(OC(F)(F)F)cc2)no1 ZINC000097756376 219054404 /nfs/dbraw/zinc/05/44/04/219054404.db2.gz RNGCOODSDWGRAT-INIZCTEOSA-N 1 2 340.345 4.609 10 0 EJAELO Cc1cc([C@@H]2CCCC[N@H+]2Cc2ccc(OC(F)(F)F)cc2)no1 ZINC000097756376 219054408 /nfs/dbraw/zinc/05/44/08/219054408.db2.gz RNGCOODSDWGRAT-INIZCTEOSA-N 1 2 340.345 4.609 10 0 EJAELO Cc1nc(C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)oc1C ZINC000066411608 215039390 /nfs/dbraw/zinc/03/93/90/215039390.db2.gz YWTFGCSFMLGYHD-HNNXBMFYSA-N 1 2 327.453 4.628 10 0 EJAELO Cc1nc(C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)oc1C ZINC000066411608 215039392 /nfs/dbraw/zinc/03/93/92/215039392.db2.gz YWTFGCSFMLGYHD-HNNXBMFYSA-N 1 2 327.453 4.628 10 0 EJAELO Cc1ccc(NC2=[NH+][C@H](CC(C)C)CS2)cc1Br ZINC000104052133 219341922 /nfs/dbraw/zinc/34/19/22/219341922.db2.gz KBIRSCBJAIIOJD-GFCCVEGCSA-N 1 2 327.291 4.687 10 0 EJAELO Cc1ccc(Nc2[nH+]cnc(NC3CCCCCC3)c2N)c(C)c1 ZINC000040755558 213383206 /nfs/dbraw/zinc/38/32/06/213383206.db2.gz RRZDVJFWRBYGEB-UHFFFAOYSA-N 1 2 325.460 4.554 10 0 EJAELO c1cc2c(nc[nH+]c2Nc2cccc(-c3nc4ccccc4s3)c2)[nH]1 ZINC000040422995 213302003 /nfs/dbraw/zinc/30/20/03/213302003.db2.gz BMGGDZTXJBWQCN-UHFFFAOYSA-N 1 2 343.415 4.978 10 0 EJAELO CCc1[nH+]c2cc(Cl)ccc2n1CCc1ccc(OC)c(OC)c1 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C[C@@H](Nc1cccc(-n2cc[nH+]c2)c1)c1ccc(Br)s1 ZINC000038002506 213187356 /nfs/dbraw/zinc/18/73/56/213187356.db2.gz CIZKLBDKKGQQSS-LLVKDONJSA-N 1 2 348.269 4.869 10 0 EJAELO COc1cccc(Nc2cc[nH+]c3cc(Br)ccc23)c1 ZINC000054202314 214223004 /nfs/dbraw/zinc/22/30/04/214223004.db2.gz ASLYITGVHIWNOT-UHFFFAOYSA-N 1 2 329.197 4.750 10 0 EJAELO COc1ccccc1Cn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000040238222 213284351 /nfs/dbraw/zinc/28/43/51/213284351.db2.gz UZWVBQYIAZFMAW-UHFFFAOYSA-N 1 2 342.442 4.878 10 0 EJAELO CCOC(=O)c1c[nH+]c2ccc(CC)cc2c1NCc1ccccc1 ZINC000004454599 210193536 /nfs/dbraw/zinc/19/35/36/210193536.db2.gz IDECOOQEXOZJCE-UHFFFAOYSA-N 1 2 334.419 4.586 10 0 EJAELO CNc1c2c([nH+]c3c(Cl)ccc(Br)c13)CCCCC2 ZINC000103995733 219337084 /nfs/dbraw/zinc/33/70/84/219337084.db2.gz SLNXXCYEQSQMTO-UHFFFAOYSA-N 1 2 339.664 4.961 10 0 EJAELO COc1ccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c(OC)c1 ZINC000040358950 213292852 /nfs/dbraw/zinc/29/28/52/213292852.db2.gz YCUQQQWONIGXEZ-UHFFFAOYSA-N 1 2 328.799 4.957 10 0 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ZINC000072237416 216076683 /nfs/dbraw/zinc/07/66/83/216076683.db2.gz UVURFKHTWJHKDH-UHFFFAOYSA-N 1 2 326.783 4.727 10 0 EJAELO CC[N@H+](Cc1nc(-c2cccc(Cl)c2)oc1C)Cc1ccncc1 ZINC000011938260 211272901 /nfs/dbraw/zinc/27/29/01/211272901.db2.gz PHIVWDFGCUYOHM-UHFFFAOYSA-N 1 2 341.842 4.721 10 0 EJAELO CC[N@@H+](Cc1nc(-c2cccc(Cl)c2)oc1C)Cc1ccncc1 ZINC000011938260 211272904 /nfs/dbraw/zinc/27/29/04/211272904.db2.gz PHIVWDFGCUYOHM-UHFFFAOYSA-N 1 2 341.842 4.721 10 0 EJAELO Cc1cc2[nH+]c(CCO)n(Cc3c(Cl)cccc3Cl)c2cc1C ZINC000040310696 213291208 /nfs/dbraw/zinc/29/12/08/213291208.db2.gz MGIHZPDOTQBBSY-UHFFFAOYSA-N 1 2 349.261 4.543 10 0 EJAELO Fc1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccs2)c1F ZINC000037523170 202345789 /nfs/dbraw/zinc/34/57/89/202345789.db2.gz SDZWSOJIHQDAAU-IBGZPJMESA-N 1 2 344.430 4.823 10 0 EJAELO Fc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccs2)c1F ZINC000037523170 202345790 /nfs/dbraw/zinc/34/57/90/202345790.db2.gz SDZWSOJIHQDAAU-IBGZPJMESA-N 1 2 344.430 4.823 10 0 EJAELO C[C@H]1c2ccsc2CC[N@H+]1Cc1ccc(Br)cc1F ZINC000070139383 203074197 /nfs/dbraw/zinc/07/41/97/203074197.db2.gz MRGYUZPTOBSQJX-JTQLQIEISA-N 1 2 340.261 4.769 10 0 EJAELO C[C@H]1c2ccsc2CC[N@@H+]1Cc1ccc(Br)cc1F ZINC000070139383 203074199 /nfs/dbraw/zinc/07/41/99/203074199.db2.gz MRGYUZPTOBSQJX-JTQLQIEISA-N 1 2 340.261 4.769 10 0 EJAELO CC(C)CN(CC(C)C)c1nc[nH+]c(Nc2cccc(Cl)c2)c1N ZINC000040735661 213378566 /nfs/dbraw/zinc/37/85/66/213378566.db2.gz CBORNGSZXKQUHU-UHFFFAOYSA-N 1 2 347.894 4.574 10 0 EJAELO CC(C)CN(CC(C)C)c1[nH+]cnc(Nc2cccc(Cl)c2)c1N ZINC000040735661 213378568 /nfs/dbraw/zinc/37/85/68/213378568.db2.gz CBORNGSZXKQUHU-UHFFFAOYSA-N 1 2 347.894 4.574 10 0 EJAELO COc1cccc(OCCCn2c3ccccc3[nH+]c2C(C)(C)C)c1 ZINC000040239257 213284769 /nfs/dbraw/zinc/28/47/69/213284769.db2.gz DNCMTDVGFVESNT-UHFFFAOYSA-N 1 2 338.451 4.812 10 0 EJAELO Cc1cc(C)c2[nH+]c(C)cc(NC(=O)Cc3ccc(Cl)cc3)c2c1 ZINC000040177101 213280051 /nfs/dbraw/zinc/28/00/51/213280051.db2.gz HUMUUXQOQRNKLJ-UHFFFAOYSA-N 1 2 338.838 4.995 10 0 EJAELO Cc1nccc(C[NH2+][C@@H](C)c2ccc(Cl)c(Cl)c2Cl)n1 ZINC000038037716 213195169 /nfs/dbraw/zinc/19/51/69/213195169.db2.gz QURRDVMJFJPHQH-QMMMGPOBSA-N 1 2 330.646 4.596 10 0 EJAELO C[C@H](Nc1cccc(-n2cc[nH+]c2)c1)c1ccc(Br)s1 ZINC000038002505 202082109 /nfs/dbraw/zinc/08/21/09/202082109.db2.gz CIZKLBDKKGQQSS-NSHDSACASA-N 1 2 348.269 4.869 10 0 EJAELO Fc1ccc([C@@]2(CC3CCOCC3)c3ccccc3-c3[nH+]ccn32)cc1 ZINC000072109254 216010607 /nfs/dbraw/zinc/01/06/07/216010607.db2.gz RXXVIEXCMOKUEL-QFIPXVFZSA-N 1 2 348.421 4.611 10 0 EJAELO COC(=O)c1ccccc1Nc1cc[nH+]c2cc(C(F)(F)F)ccc12 ZINC000041054840 202470182 /nfs/dbraw/zinc/47/01/82/202470182.db2.gz BXMRSRLAGZQPJC-UHFFFAOYSA-N 1 2 346.308 4.784 10 0 EJAELO Clc1cccc(-c2[nH+]ccn2Cc2cn3cc(Cl)ccc3n2)c1 ZINC000201500544 241039422 /nfs/dbraw/zinc/03/94/22/241039422.db2.gz GSMDGGBKDGLNLU-UHFFFAOYSA-N 1 2 343.217 4.553 10 0 EJAELO CCN(CC)c1nc(NCc2ccccc2Cl)c2ccccc2[nH+]1 ZINC000072260559 203186184 /nfs/dbraw/zinc/18/61/84/203186184.db2.gz YBMUZPRUVZYUHJ-UHFFFAOYSA-N 1 2 340.858 4.742 10 0 EJAELO Fc1cccc([C@@H]2CCN(Cc3[nH]cc[nH+]3)c3ccccc3S2)c1 ZINC000012241918 211327821 /nfs/dbraw/zinc/32/78/21/211327821.db2.gz IJBVUHKVGPLGNL-KRWDZBQOSA-N 1 2 339.439 4.793 10 0 EJAELO