smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]c[nH]c1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000000870326 219334309 /nfs/dbraw/zinc/33/43/09/219334309.db2.gz WOUJYSMDJZMLKT-JOCHJYFZSA-N 1 2 357.457 5.181 50 30 FKEALO Cc1[nH+]c[nH]c1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000000870327 210284944 /nfs/dbraw/zinc/28/49/44/210284944.db2.gz WOUJYSMDJZMLKT-QFIPXVFZSA-N 1 2 357.457 5.181 50 30 FKEALO Brc1ccc2[nH]c3c(c2c1)CCC/C3=[NH+]\Cc1ccccc1 ZINC000000978669 570467273 /nfs/dbraw/zinc/46/72/73/570467273.db2.gz CBHJUHHWUPWONZ-DYTRJAOYSA-N 1 2 353.263 5.256 50 30 FKEALO CC(C)c1cc(Nc2ccc([NH+](C)C)cc2)n2c3ccccc3nc2c1C#N ZINC000001473001 204009797 /nfs/dbraw/zinc/00/97/97/204009797.db2.gz MHZOIVDSXQKAOZ-UHFFFAOYSA-N 1 2 369.472 5.292 50 30 FKEALO CCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000001740890 210368442 /nfs/dbraw/zinc/36/84/42/210368442.db2.gz VQFAFLBKRIRGCA-UHFFFAOYSA-N 1 2 371.912 5.978 50 30 FKEALO C(=[NH+]/CCc1ccccc1)\c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000001763845 518377189 /nfs/dbraw/zinc/37/71/89/518377189.db2.gz SUWFGTKVPBUUKK-XQNSMLJCSA-N 1 2 357.482 5.262 50 30 FKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000001790193 571193679 /nfs/dbraw/zinc/19/36/79/571193679.db2.gz XSURQBQGKNYCED-UHFFFAOYSA-N 1 2 351.494 5.715 50 30 FKEALO Cc1ccc(NC(=CC=[NH+]c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001833489 571197779 /nfs/dbraw/zinc/19/77/79/571197779.db2.gz NODHSDWJDFOAHP-DFEHQXHXSA-N 1 2 371.440 6.067 50 30 FKEALO CCCCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000001903295 204022133 /nfs/dbraw/zinc/02/21/33/204022133.db2.gz VHYJAZCSOOCXSR-UHFFFAOYSA-N 1 2 365.521 6.105 50 30 FKEALO Cc1ccc2nc(-c3ccc(/[NH+]=C/C=C/c4ccccc4)cc3)sc2c1 ZINC000001951220 210374627 /nfs/dbraw/zinc/37/46/27/210374627.db2.gz PLLXNLLYSXPBLU-ZYRLFCFXSA-N 1 2 354.478 6.687 50 30 FKEALO Cc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc(Cl)cc4)ccc3o2)cc1 ZINC000002051967 210377093 /nfs/dbraw/zinc/37/70/93/210377093.db2.gz OCENJVTZSFGUFV-CZMNVGCUSA-N 1 2 372.855 6.872 50 30 FKEALO O=C1C(C=CC=CC=[NH+]c2ccccc2)SC(=S)N1c1ccccc1 ZINC000002072468 210379083 /nfs/dbraw/zinc/37/90/83/210379083.db2.gz YXUITIYJBAOHJB-AOXNRIPZSA-N 1 2 364.495 5.946 50 30 FKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1c[nH]c2ccccc12 ZINC000002250852 219434320 /nfs/dbraw/zinc/43/43/20/219434320.db2.gz HQIDINNDVFQCIY-UHFFFAOYSA-N 1 2 374.532 6.490 50 30 FKEALO CCCCCCCCCNc1c2ccccc2[nH+]c2c1C(=O)CC(C)(C)C2 ZINC000002288980 520027764 /nfs/dbraw/zinc/02/77/64/520027764.db2.gz UPWZVOXVPVTOFU-UHFFFAOYSA-N 1 2 366.549 6.552 50 30 FKEALO Cc1cc2c(cc1C)C(Nc1ccccc1Br)=[NH+]C(C)(C)C2 ZINC000002310988 204033335 /nfs/dbraw/zinc/03/33/35/204033335.db2.gz ZMJFXVPCBAOROQ-UHFFFAOYSA-N 1 2 357.295 5.069 50 30 FKEALO Cc1ccc2oc(-c3ccc(/[NH+]=C/C=C/c4ccc(Cl)cc4)cc3)nc2c1 ZINC000002894481 570676436 /nfs/dbraw/zinc/67/64/36/570676436.db2.gz TZCHBLOOHRARPI-CZMNVGCUSA-N 1 2 372.855 6.872 50 30 FKEALO Clc1ccc(/C=C/C=[NH+]/c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000002896572 570676707 /nfs/dbraw/zinc/67/67/07/570676707.db2.gz NQOHDOHWSPMJNJ-LPFIIVPBSA-N 1 2 358.828 6.564 50 30 FKEALO Cc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccccc4)ccc3o2)cc1C ZINC000003114088 571344824 /nfs/dbraw/zinc/34/48/24/571344824.db2.gz CIZFNGFCPDNSIU-HQUXDSKKSA-N 1 2 352.437 6.527 50 30 FKEALO COc1cccc(-c2nc3cc(/[NH+]=C/C=C/c4ccccc4)ccc3o2)c1 ZINC000003117072 204077968 /nfs/dbraw/zinc/07/79/68/204077968.db2.gz CRYXUFHMSFMMSZ-XWJCGCQVSA-N 1 2 354.409 5.919 50 30 FKEALO CC(C)/[NH+]=C/c1c2c(ccc1O)oc(-c1ccccc1)c2-c1ccccc1 ZINC000003202610 204082179 /nfs/dbraw/zinc/08/21/79/204082179.db2.gz GDTRMGRXDXQGLS-MFKUBSTISA-N 1 2 355.437 6.300 50 30 FKEALO CN(C)c1cc(/[NH+]=C2\CCCN2c2cccc(Cl)c2)c2ccccc2n1 ZINC000003904167 204113864 /nfs/dbraw/zinc/11/38/64/204113864.db2.gz ZZBMPNLAWFKDTR-HIXSDJFHSA-N 1 2 364.880 5.285 50 30 FKEALO O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@@H](c3ccccc3)C3=C(CCCC3)N4C2=C1 ZINC000004026647 571354176 /nfs/dbraw/zinc/35/41/76/571354176.db2.gz LNXRKALIIDIDBW-OPXMRZJTSA-N 1 2 370.496 5.278 50 30 FKEALO O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@H](c3ccccc3)C3=C(CCCC3)N4C2=C1 ZINC000004026648 206164318 /nfs/dbraw/zinc/16/43/18/206164318.db2.gz LNXRKALIIDIDBW-AMDXRBSFSA-N 1 2 370.496 5.278 50 30 FKEALO O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C3=C(CCCC3)N4C2=C1 ZINC000004026649 206163954 /nfs/dbraw/zinc/16/39/54/206163954.db2.gz LNXRKALIIDIDBW-YNJKOYDBSA-N 1 2 370.496 5.278 50 30 FKEALO O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@H](c3ccccc3)C3=C(CCCC3)N4C2=C1 ZINC000004026650 571354124 /nfs/dbraw/zinc/35/41/24/571354124.db2.gz LNXRKALIIDIDBW-ZPZUNKDASA-N 1 2 370.496 5.278 50 30 FKEALO Cc1cc(Nc2ccc([NH+]3CCCC3)cc2)n2c3ccccc3nc2c1C#N ZINC000004116355 571355518 /nfs/dbraw/zinc/35/55/18/571355518.db2.gz POOURCISGCKWMA-UHFFFAOYSA-N 1 2 367.456 5.011 50 30 FKEALO Clc1ccc2c(NN=Cc3ccc(Br)cc3)cc[nH+]c2c1 ZINC000004532320 570819710 /nfs/dbraw/zinc/81/97/10/570819710.db2.gz AIFWTMNQUGHJCM-KEBDBYFISA-N 1 2 360.642 5.097 50 30 FKEALO CCN1c2cc(-c3ccccc3)ccc2O/C1=C\C(C)=[NH+]/c1ccccc1 ZINC000004579155 204148256 /nfs/dbraw/zinc/14/82/56/204148256.db2.gz KQMVUWZYZZFEPU-PAADJVFPSA-N 1 2 354.453 6.206 50 30 FKEALO CC(N=Nc1cccc2cccnc21)=C(C)[NH2+]Nc1cccc2cccnc21 ZINC000004762832 519351383 /nfs/dbraw/zinc/35/13/83/519351383.db2.gz PCBAHCXFYMCWBE-RYQLWAFASA-N 1 2 368.444 5.059 50 30 FKEALO CC(=[NH+]Nc1nc(-c2ccc(C)cc2)nc2ccccc21)c1ccc(N)cc1 ZINC000004981532 207067519 /nfs/dbraw/zinc/06/75/19/207067519.db2.gz PHAKEYKMHAWMFW-JVWAILMASA-N 1 2 367.456 5.024 50 30 FKEALO Cc1[nH+]c2cc(/N=C/c3ccccc3[N+](=O)[O-])ccc2n1Cc1ccccc1 ZINC000005072148 570582107 /nfs/dbraw/zinc/58/21/07/570582107.db2.gz DOJLSGTWMWBVLY-OEAKJJBVSA-N 1 2 370.412 5.052 50 30 FKEALO Cc1cc(NN=Cc2ccc(Cl)cc2)c2cc(Br)ccc2[nH+]1 ZINC000005217782 570635772 /nfs/dbraw/zinc/63/57/72/570635772.db2.gz FPQOCIYPBQHZSB-KEBDBYFISA-N 1 2 374.669 5.405 50 30 FKEALO Cc1ccc(NC(=CC=[NH+]c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 ZINC000005337380 263340306 /nfs/dbraw/zinc/34/03/06/263340306.db2.gz WSLDQHWWWHAYOU-VZCAVXRFSA-N 1 2 360.888 6.812 50 30 FKEALO CCOC(=O)c1c(C)c(C)sc1NC=[NH+]c1cccc2ccccc21 ZINC000005348716 570649596 /nfs/dbraw/zinc/64/95/96/570649596.db2.gz IFUMVHLTCRSDIZ-UHFFFAOYSA-N 1 2 352.459 5.467 50 30 FKEALO C=C(C)CNN=C1CC(C)(C)Cc2[nH+]c(CC)c3c4ccccc4[nH]c3c21 ZINC000005470441 206196023 /nfs/dbraw/zinc/19/60/23/206196023.db2.gz AIBLTCZJJGTNDD-ZXVVBBHZSA-N 1 2 360.505 5.121 50 30 FKEALO Clc1ccc2c(NN=C3c4ccccc4-c4ccccc43)cc[nH+]c2c1 ZINC000005572357 207107001 /nfs/dbraw/zinc/10/70/01/207107001.db2.gz BRUFQAKLASGXSF-UHFFFAOYSA-N 1 2 355.828 5.733 50 30 FKEALO O=C(C=Cc1cccc(Cl)c1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000005692527 527624903 /nfs/dbraw/zinc/62/49/03/527624903.db2.gz VXEUAFXKNPCCCA-BJMVGYQFSA-N 1 2 356.878 5.141 50 30 FKEALO CCCc1cc(Nc2ccc([NH+](C)C)cc2)n2c3ccccc3nc2c1C#N ZINC000006783530 204269472 /nfs/dbraw/zinc/26/94/72/204269472.db2.gz YAICJQZVUILKAP-UHFFFAOYSA-N 1 2 369.472 5.121 50 30 FKEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc([NH+](C)C)cc1 ZINC000006830259 204275325 /nfs/dbraw/zinc/27/53/25/204275325.db2.gz DINKLZDOZNFBFV-UHFFFAOYSA-N 1 2 369.472 5.040 50 30 FKEALO CC(C)(C)c1cc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)c(O)c(C(C)(C)C)c1 ZINC000007037057 210725917 /nfs/dbraw/zinc/72/59/17/210725917.db2.gz NFBVZMNXZXSLPV-CVKSISIWSA-N 1 2 367.577 6.375 50 30 FKEALO CCCCCCC[C@@H](CSCc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000008442123 571047103 /nfs/dbraw/zinc/04/71/03/571047103.db2.gz MFRRFZCIJMYFPQ-IBGZPJMESA-N 1 2 350.959 6.372 50 30 FKEALO CCCCCCC[C@H](CSCc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000008442124 571047237 /nfs/dbraw/zinc/04/72/37/571047237.db2.gz MFRRFZCIJMYFPQ-LJQANCHMSA-N 1 2 350.959 6.372 50 30 FKEALO Clc1ccccc1[C@H](C/[NH+]=C/c1ccncc1)c1c[nH]c2ccccc21 ZINC000008939308 526992800 /nfs/dbraw/zinc/99/28/00/526992800.db2.gz BOSDQPDSTGFAPD-KTCKORJGSA-N 1 2 359.860 5.467 50 30 FKEALO Clc1ccccc1[C@@H](C/[NH+]=C/c1ccncc1)c1c[nH]c2ccccc21 ZINC000008939314 526993005 /nfs/dbraw/zinc/99/30/05/526993005.db2.gz BOSDQPDSTGFAPD-HUHXJTTESA-N 1 2 359.860 5.467 50 30 FKEALO CC(C)(C)SCC[NH+]=C(Nc1cccc(F)c1)c1cccc(Cl)c1 ZINC000012339250 570738184 /nfs/dbraw/zinc/73/81/84/570738184.db2.gz LKZHROHUZNDHLV-UHFFFAOYSA-N 1 2 364.917 5.679 50 30 FKEALO Cc1cc2c(c(C)c1)-c1nc3c(C)cccc3cc1/C2=[NH+]\C1CCCCC1 ZINC000012462990 570748306 /nfs/dbraw/zinc/74/83/06/570748306.db2.gz BJYMTCHJWLEKRE-LCUIJRPUSA-N 1 2 354.497 6.311 50 30 FKEALO Clc1ccc(Cl)c(OC/C(Nc2ccccc2)=[NH+]\c2ccccc2)c1 ZINC000012546685 571322508 /nfs/dbraw/zinc/32/25/08/571322508.db2.gz CPPLSRPEVQGIFN-UHFFFAOYSA-N 1 2 371.267 6.215 50 30 FKEALO O=C(C=Cc1ccc(Cl)cc1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000013041956 220056294 /nfs/dbraw/zinc/05/62/94/220056294.db2.gz DBNAYMXFFBNQRQ-NYYWCZLTSA-N 1 2 356.878 5.141 50 30 FKEALO Clc1cc(Cl)cc(NC2=[NH+]C3(CCCCC3)Cc3ccccc32)c1 ZINC000013532449 211037290 /nfs/dbraw/zinc/03/72/90/211037290.db2.gz DTWRPBVXBPZOFQ-UHFFFAOYSA-N 1 2 359.300 5.920 50 30 FKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1sccc1C)O2 ZINC000013655255 571110151 /nfs/dbraw/zinc/11/01/51/571110151.db2.gz KZFBPGTVTWAIAK-PDGQHHTCSA-N 1 2 371.502 5.000 50 30 FKEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2CCCCCC)c1O ZINC000013714159 571120434 /nfs/dbraw/zinc/12/04/34/571120434.db2.gz LZOTWRLXUPYRIP-UHFFFAOYSA-N 1 2 363.505 5.663 50 30 FKEALO COc1ccccc1/C=N/c1ccc2c(c1)[nH+]c(C)n2Cc1ccccc1 ZINC000013756676 570789502 /nfs/dbraw/zinc/78/95/02/570789502.db2.gz JNIATJCDNRIDSO-BUVRLJJBSA-N 1 2 355.441 5.152 50 30 FKEALO N#Cc1ccccc1-c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)cc1 ZINC000014855863 570870603 /nfs/dbraw/zinc/87/06/03/570870603.db2.gz SCYJNEYHFIEYRY-UHFFFAOYSA-N 1 2 368.436 5.614 50 30 FKEALO Cc1[nH+]c2cc(/N=C/c3ccc(N(C)C)cc3)ccc2n1Cc1ccccc1 ZINC000017887190 570767101 /nfs/dbraw/zinc/76/71/01/570767101.db2.gz ZQUZFRCGZCLICA-PCLIKHOPSA-N 1 2 368.484 5.210 50 30 FKEALO Cc1[nH+]c2cc(/N=C/c3ccc(Cl)cc3)ccc2n1Cc1ccccc1 ZINC000018069389 220223769 /nfs/dbraw/zinc/22/37/69/220223769.db2.gz VOAJKRKWMWBAAH-ZVHZXABRSA-N 1 2 359.860 5.797 50 30 FKEALO CCCCCc1ccc(-c2ccc(-c3ncc(/[NH+]=C/N(C)C)cn3)cc2)cc1 ZINC000018178788 570813840 /nfs/dbraw/zinc/81/38/40/570813840.db2.gz AJSJSFMROVVOCH-OVVQPSECSA-N 1 2 372.516 5.765 50 30 FKEALO CCc1ccc(/C=C2\C[NH+](C(C)C)C/C(=C\c3ccc(CC)cc3)C2=O)cc1 ZINC000020115385 220314518 /nfs/dbraw/zinc/31/45/18/220314518.db2.gz VZZNHZDEGWIGAR-FEZYOMQXSA-N 1 2 373.540 5.572 50 30 FKEALO Cc1cc(=N)n(C(Nc2ccc(F)c(Cl)c2)=[NH+]c2ccc(C)cc2)s1 ZINC000020367482 526098123 /nfs/dbraw/zinc/09/81/23/526098123.db2.gz BEIIDNZQKBUXQQ-UHFFFAOYSA-N 1 2 374.872 5.086 50 30 FKEALO Cc1ccc(/C=C2\C[NH+](C(C)C)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1 ZINC000020470078 211282096 /nfs/dbraw/zinc/28/20/96/211282096.db2.gz OHRZGORZSCYUCT-GUJRAXHGSA-N 1 2 373.540 5.680 50 30 FKEALO CC(C)[NH+]1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 ZINC000020470084 220327739 /nfs/dbraw/zinc/32/77/39/220327739.db2.gz VELSVGPILUXABZ-ZFYQWLEYSA-N 1 2 369.508 5.559 50 30 FKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020646461 570922683 /nfs/dbraw/zinc/92/26/83/570922683.db2.gz XCZKYEHGLIXNSF-ZHZULCJRSA-N 1 2 369.461 5.004 50 30 FKEALO N#Cc1ccc(F)c(C[N@H+]2CCCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000025436386 571145906 /nfs/dbraw/zinc/14/59/06/571145906.db2.gz NDIHPNWAWFYZLT-GOSISDBHSA-N 1 2 351.450 5.034 50 30 FKEALO N#Cc1ccc(F)c(C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000025436386 571145904 /nfs/dbraw/zinc/14/59/04/571145904.db2.gz NDIHPNWAWFYZLT-GOSISDBHSA-N 1 2 351.450 5.034 50 30 FKEALO N#Cc1ccc(F)c(C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000025436387 571145830 /nfs/dbraw/zinc/14/58/30/571145830.db2.gz NDIHPNWAWFYZLT-SFHVURJKSA-N 1 2 351.450 5.034 50 30 FKEALO N#Cc1ccc(F)c(C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000025436387 571145829 /nfs/dbraw/zinc/14/58/29/571145829.db2.gz NDIHPNWAWFYZLT-SFHVURJKSA-N 1 2 351.450 5.034 50 30 FKEALO CC[NH+]1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 ZINC000025758758 570999576 /nfs/dbraw/zinc/99/95/76/570999576.db2.gz BJVDMEAUWQHRSR-WPRYJJBDSA-N 1 2 355.481 5.171 50 30 FKEALO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1F ZINC000035841242 210170045 /nfs/dbraw/zinc/17/00/45/210170045.db2.gz DSMCVYUESUUQMN-UHFFFAOYSA-N 1 2 352.428 5.003 50 30 FKEALO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1F ZINC000035841242 210170041 /nfs/dbraw/zinc/17/00/41/210170041.db2.gz DSMCVYUESUUQMN-UHFFFAOYSA-N 1 2 352.428 5.003 50 30 FKEALO C=CC[N@H+](Cc1cccn1Cc1ccccc1F)Cc1ccccc1F ZINC000035841247 210170692 /nfs/dbraw/zinc/17/06/92/210170692.db2.gz FLVWMSMGIQESQI-UHFFFAOYSA-N 1 2 352.428 5.003 50 30 FKEALO C=CC[N@@H+](Cc1cccn1Cc1ccccc1F)Cc1ccccc1F ZINC000035841247 210170690 /nfs/dbraw/zinc/17/06/90/210170690.db2.gz FLVWMSMGIQESQI-UHFFFAOYSA-N 1 2 352.428 5.003 50 30 FKEALO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000035843754 571206809 /nfs/dbraw/zinc/20/68/09/571206809.db2.gz QQFNJHYVEDVONL-UHFFFAOYSA-N 1 2 370.418 5.142 50 30 FKEALO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000035843754 571206808 /nfs/dbraw/zinc/20/68/08/571206808.db2.gz QQFNJHYVEDVONL-UHFFFAOYSA-N 1 2 370.418 5.142 50 30 FKEALO C=CCC(O)(CC=C)c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1 ZINC000036154695 571243867 /nfs/dbraw/zinc/24/38/67/571243867.db2.gz KVDFKWQWNCGKQG-UHFFFAOYSA-N 1 2 367.445 5.008 50 30 FKEALO CC1CCC2(CC1)Nc1ccccc1NC2=[NH+]Cc1ccc(F)c(Cl)c1 ZINC000046152916 205133208 /nfs/dbraw/zinc/13/32/08/205133208.db2.gz ZUGFZGAVVRBMQZ-UHFFFAOYSA-N 1 2 371.887 5.864 50 30 FKEALO Cc1cc2c(cc1C)NC1(CCCCC1)C(=[NH+]Cc1cccc(F)c1)N2 ZINC000046152940 570451060 /nfs/dbraw/zinc/45/10/60/570451060.db2.gz DBEGTFQYEUKBEB-UHFFFAOYSA-N 1 2 351.469 5.582 50 30 FKEALO Fc1cc(F)cc(C[NH+]=C2Nc3ccccc3NC23CCCCCC3)c1 ZINC000046153003 570450882 /nfs/dbraw/zinc/45/08/82/570450882.db2.gz DBGWOMHJLXLPCS-UHFFFAOYSA-N 1 2 355.432 5.494 50 30 FKEALO Clc1ccccc1C[NH+]=C1Nc2ccccc2NC12CCCCCC2 ZINC000046153039 208360622 /nfs/dbraw/zinc/36/06/22/208360622.db2.gz XODKSVDMDRBFGT-UHFFFAOYSA-N 1 2 353.897 5.869 50 30 FKEALO Cc1ccccc1C[NH+]=C1Nc2cc(C)c(C)cc2NC12CCCCCC2 ZINC000046153051 208361912 /nfs/dbraw/zinc/36/19/12/208361912.db2.gz QOVTUQVOSRTIOG-UHFFFAOYSA-N 1 2 361.533 6.141 50 30 FKEALO Cc1cc2c(cc1C)NC1(CCCCCC1)C(=[NH+]Cc1ccccc1F)N2 ZINC000046153069 570450960 /nfs/dbraw/zinc/45/09/60/570450960.db2.gz ZLIRJENNPQPMSI-UHFFFAOYSA-N 1 2 365.496 5.972 50 30 FKEALO Cc1cc2c(cc1C)NC1(CCCCCC1)C(=[NH+]Cc1cccc(F)c1)N2 ZINC000046153072 570451718 /nfs/dbraw/zinc/45/17/18/570451718.db2.gz IYBBYCGEEGXOHE-UHFFFAOYSA-N 1 2 365.496 5.972 50 30 FKEALO C[NH+](C)/C=C/c1snc(SCc2c(Cl)cccc2Cl)c1C#N ZINC000052525243 205185653 /nfs/dbraw/zinc/18/56/53/205185653.db2.gz KKKMTBRVBMLJTD-VOTSOKGWSA-N 1 2 370.330 5.146 50 30 FKEALO C[NH+](C)/C=C/c1snc(SCc2ccc(Cl)cc2Cl)c1C#N ZINC000052525248 205186181 /nfs/dbraw/zinc/18/61/81/205186181.db2.gz DILSYZXYXYQZDS-AATRIKPKSA-N 1 2 370.330 5.146 50 30 FKEALO CCCCCCCCCC(=O)Nc1c2c([nH+]c3ccccc31)N(C)CC2 ZINC000053353508 571112418 /nfs/dbraw/zinc/11/24/18/571112418.db2.gz VHVFTXKXROBKDT-UHFFFAOYSA-N 1 2 353.510 5.306 50 30 FKEALO Cc1ccc[nH+]c1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 ZINC000065508532 205356506 /nfs/dbraw/zinc/35/65/06/205356506.db2.gz LXIYTCCRVIEYTF-UHFFFAOYSA-N 1 2 364.452 5.035 50 30 FKEALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCC(C#N)CC1 ZINC000072412323 571192379 /nfs/dbraw/zinc/19/23/79/571192379.db2.gz SWPMMBYCXDSRAD-UHFFFAOYSA-N 1 2 373.456 5.178 50 30 FKEALO COc1ccccc1/C=N\c1ccc2c(c1)[nH+]c(C)n2Cc1ccccc1 ZINC000085944403 571096917 /nfs/dbraw/zinc/09/69/17/571096917.db2.gz JNIATJCDNRIDSO-IWIPYMOSSA-N 1 2 355.441 5.152 50 30 FKEALO Cc1[nH+]c2cc(/N=C\c3ccc(N(C)C)cc3)ccc2n1Cc1ccccc1 ZINC000085944404 571097007 /nfs/dbraw/zinc/09/70/07/571097007.db2.gz ZQUZFRCGZCLICA-XYGWBWBKSA-N 1 2 368.484 5.210 50 30 FKEALO Cc1[nH+]c2cc(/N=C\c3ccc(Cl)cc3)ccc2n1Cc1ccccc1 ZINC000085944405 571096739 /nfs/dbraw/zinc/09/67/39/571096739.db2.gz VOAJKRKWMWBAAH-OYKKKHCWSA-N 1 2 359.860 5.797 50 30 FKEALO CCCCCCCCCC[NH+](CCCCCCCCCC)c1ccccc1 ZINC000095598875 263429094 /nfs/dbraw/zinc/42/90/94/263429094.db2.gz JJWRKQIITDNSSJ-UHFFFAOYSA-N 1 2 373.669 8.774 50 30 FKEALO O=C(C=Cc1ccc2ccccc2c1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000096767542 527656765 /nfs/dbraw/zinc/65/67/65/527656765.db2.gz MKSHSDATZXIIDT-QPEQYQDCSA-N 1 2 372.493 5.450 50 30 FKEALO Cc1cc(C)c(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1C ZINC000096767545 524211385 /nfs/dbraw/zinc/21/13/85/524211385.db2.gz DHOSYLUIMDKQAL-YFHOEESVSA-N 1 2 364.514 5.222 50 30 FKEALO CCCCCCCCCCCCCCCCCC/[NH+]=C/c1ccccn1 ZINC000097944274 519992822 /nfs/dbraw/zinc/99/28/22/519992822.db2.gz JSGFFLLEFIRNPH-WJTDDFOZSA-N 1 2 358.614 7.762 50 30 FKEALO CCCCCCCCCCCCCCCCc1[nH]c2ccc(O)cc2[nH+]1 ZINC000097950397 571153144 /nfs/dbraw/zinc/15/31/44/571153144.db2.gz AGQNTKKKHRGFIS-UHFFFAOYSA-N 1 2 358.570 7.292 50 30 FKEALO CCCCCCCn1c2ccccc2[nH+]c1NCc1c[nH]c2ccccc12 ZINC000097952344 571153307 /nfs/dbraw/zinc/15/33/07/571153307.db2.gz RUAWEUJZUAVZCZ-UHFFFAOYSA-N 1 2 360.505 6.100 50 30 FKEALO CCCCCCCCCCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000100069866 519998661 /nfs/dbraw/zinc/99/86/61/519998661.db2.gz HBTSVVOLHPRTJA-UHFFFAOYSA-N 1 2 356.598 7.977 50 30 FKEALO CC12CC3(C)CC(C)(C1)CC(C/[NH+]=C/c1c(O)ccc4ccccc41)(C2)C3 ZINC000100099889 520787500 /nfs/dbraw/zinc/78/75/00/520787500.db2.gz JOXJRBVBYBJMLO-NSKAYECMSA-N 1 2 361.529 6.351 50 30 FKEALO CCCCCCC[C@@H](C)[NH2+]c1ccc(N[C@@H](C)CCCCCCC)cc1 ZINC000101018453 571133928 /nfs/dbraw/zinc/13/39/28/571133928.db2.gz VDRDLXVBEGDBKO-SZPZYZBQSA-N 1 2 360.630 8.008 50 30 FKEALO CCCCCCC[C@@H](C)Nc1ccc([NH2+][C@@H](C)CCCCCCC)cc1 ZINC000101018453 571133926 /nfs/dbraw/zinc/13/39/26/571133926.db2.gz VDRDLXVBEGDBKO-SZPZYZBQSA-N 1 2 360.630 8.008 50 30 FKEALO CCCCCCC[C@@H](C)Nc1ccc([NH2+][C@H](C)CCCCCCC)cc1 ZINC000101018454 222258844 /nfs/dbraw/zinc/25/88/44/222258844.db2.gz VDRDLXVBEGDBKO-FGZHOGPDSA-N 1 2 360.630 8.008 50 30 FKEALO CCCCCCC[C@H](C)Nc1ccc([NH2+][C@@H](C)CCCCCCC)cc1 ZINC000101018455 222259103 /nfs/dbraw/zinc/25/91/03/222259103.db2.gz VDRDLXVBEGDBKO-VXKWHMMOSA-N 1 2 360.630 8.008 50 30 FKEALO CCCCCCCCC[C@H](C)[NH2+]c1ccc(NCCCOC(C)C)cc1 ZINC000101018578 222259617 /nfs/dbraw/zinc/25/96/17/222259617.db2.gz NKFMSLUUDMMFJL-NRFANRHFSA-N 1 2 362.602 6.855 50 30 FKEALO CCCCCCCCC[C@H](C)Nc1ccc([NH2+]CCCOC(C)C)cc1 ZINC000101018578 222259612 /nfs/dbraw/zinc/25/96/12/222259612.db2.gz NKFMSLUUDMMFJL-NRFANRHFSA-N 1 2 362.602 6.855 50 30 FKEALO CCCCCCCCC[C@@H](C)[NH2+]c1ccc(NCCCOC(C)C)cc1 ZINC000101018585 222259088 /nfs/dbraw/zinc/25/90/88/222259088.db2.gz NKFMSLUUDMMFJL-OAQYLSRUSA-N 1 2 362.602 6.855 50 30 FKEALO CCCCCCCCC[C@@H](C)Nc1ccc([NH2+]CCCOC(C)C)cc1 ZINC000101018585 222259082 /nfs/dbraw/zinc/25/90/82/222259082.db2.gz NKFMSLUUDMMFJL-OAQYLSRUSA-N 1 2 362.602 6.855 50 30 FKEALO CCCCCCCCCCCCCCCCC[NH2+]c1ccc(OC)cc1 ZINC000101509215 519998346 /nfs/dbraw/zinc/99/83/46/519998346.db2.gz BHLSCCZLACIGFJ-UHFFFAOYSA-N 1 2 361.614 7.979 50 30 FKEALO CCCCc1ccc(/[NH+]=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102491782 209235224 /nfs/dbraw/zinc/23/52/24/209235224.db2.gz ZMCSTOXAMCISAU-YYDJUVGSSA-N 1 2 354.457 5.176 50 30 FKEALO CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=[NH+]/c1ccc(F)cc1 ZINC000102594420 570834275 /nfs/dbraw/zinc/83/42/75/570834275.db2.gz OJFWDIKOVHWXRD-XTCLZLMSSA-N 1 2 372.447 5.315 50 30 FKEALO CCCc1c/c(=[NH+]\c2ccc(C(C)C)cc2)n2c3ccccc3[nH]c2c1C#N ZINC000102800662 222308787 /nfs/dbraw/zinc/30/87/87/222308787.db2.gz FFIQPKBXYORMRI-WNAAXNPUSA-N 1 2 368.484 5.601 50 30 FKEALO Brc1ccc2[nH]c3c(c2c1)CCC/C3=[NH+]/Cc1ccccc1 ZINC000102897000 570841557 /nfs/dbraw/zinc/84/15/57/570841557.db2.gz CBHJUHHWUPWONZ-UZYVYHOESA-N 1 2 353.263 5.256 50 30 FKEALO CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=[NH+]\c1ccc(C)cc1 ZINC000102929298 570841472 /nfs/dbraw/zinc/84/14/72/570841472.db2.gz NCJHLIWBIJXKPO-RWEWTDSWSA-N 1 2 368.484 5.484 50 30 FKEALO CC(C)/[NH+]=C\c1c2c(ccc1O)oc(-c1ccccc1)c2-c1ccccc1 ZINC000105883185 222377756 /nfs/dbraw/zinc/37/77/56/222377756.db2.gz GDTRMGRXDXQGLS-MYYYXRDXSA-N 1 2 355.437 6.300 50 30 FKEALO Cc1ccc2oc(-c3cc([NH+]=C/C=C/c4ccccc4)ccc3O)nc2c1 ZINC000252620469 571287560 /nfs/dbraw/zinc/28/75/60/571287560.db2.gz MEPKPJQTHHWJMC-TXCMASFXSA-N 1 2 354.409 5.925 50 30 FKEALO Cc1ccc2oc(-c3cc([NH+]=C/C=C\c4ccccc4)ccc3O)nc2c1 ZINC000252620470 571287514 /nfs/dbraw/zinc/28/75/14/571287514.db2.gz MEPKPJQTHHWJMC-VZQSFYQKSA-N 1 2 354.409 5.925 50 30 FKEALO Cc1ccc(-c2nc3cc([NH+]=C/C=C\c4ccc(Cl)cc4)ccc3o2)cc1 ZINC000252622776 571288321 /nfs/dbraw/zinc/28/83/21/571288321.db2.gz OCENJVTZSFGUFV-KLRHYXIJSA-N 1 2 372.855 6.872 50 30 FKEALO Cc1ccc(-c2nc3cc([NH+]=C/C=C/c4ccc(Cl)cc4)ccc3o2)cc1 ZINC000252622777 571288343 /nfs/dbraw/zinc/28/83/43/571288343.db2.gz OCENJVTZSFGUFV-OKBFCTOBSA-N 1 2 372.855 6.872 50 30 FKEALO Clc1ccc(/C=C/C=[NH+]c2ccc(N3CCOCC3)cc2)c(Cl)c1 ZINC000252633591 571290591 /nfs/dbraw/zinc/29/05/91/571290591.db2.gz WEPFIVSGGSPSLH-FFSKQUFDSA-N 1 2 361.272 5.246 50 30 FKEALO Clc1ccc(/C=C\C=[NH+]c2ccc(N3CCOCC3)cc2)c(Cl)c1 ZINC000252633594 571290694 /nfs/dbraw/zinc/29/06/94/571290694.db2.gz WEPFIVSGGSPSLH-PRDWJXNSSA-N 1 2 361.272 5.246 50 30 FKEALO Oc1ccc([NH+]=C/C=C/c2ccccc2)cc1-c1nc2ccccc2s1 ZINC000252641779 571292098 /nfs/dbraw/zinc/29/20/98/571292098.db2.gz ZFGRYOLTBCGXQA-NNQNRFHUSA-N 1 2 356.450 6.085 50 30 FKEALO CN(C)c1cc([NH+]=C2CCCN2c2cccc(Cl)c2)c2ccccc2n1 ZINC000252644097 571292084 /nfs/dbraw/zinc/29/20/84/571292084.db2.gz ZZBMPNLAWFKDTR-UHFFFAOYSA-N 1 2 364.880 5.285 50 30 FKEALO CCN1c2cc(-c3ccccc3)ccc2O/C1=C/C(C)=[NH+]c1ccccc1 ZINC000334157153 571319271 /nfs/dbraw/zinc/31/92/71/571319271.db2.gz KQMVUWZYZZFEPU-QWBXMTHOSA-N 1 2 354.453 6.206 50 30 FKEALO CCN1c2cc(-c3ccccc3)ccc2O/C1=C\C(C)=[NH+]c1ccccc1 ZINC000334157154 571319253 /nfs/dbraw/zinc/31/92/53/571319253.db2.gz KQMVUWZYZZFEPU-RMOOSOOWSA-N 1 2 354.453 6.206 50 30 FKEALO CCN1c2ccccc2S/C1=C\C=C1\C=C(C=[NH+]c2ccccc2)CCC1 ZINC000685944388 571104619 /nfs/dbraw/zinc/10/46/19/571104619.db2.gz GSCCVWBQOANEOF-LIFUOVEUSA-N 1 2 372.537 6.899 50 30 FKEALO CCN1c2ccccc2S/C1=C\C=C1/C=C(C=[NH+]c2ccccc2)CCC1 ZINC000685944389 571104572 /nfs/dbraw/zinc/10/45/72/571104572.db2.gz GSCCVWBQOANEOF-RNIVKNIISA-N 1 2 372.537 6.899 50 30 FKEALO CC(=CNc1ccccc1)C1=CC(=C(C)C=[NH+]c2ccccc2)CC(C)(C)C1 ZINC000685944677 571104577 /nfs/dbraw/zinc/10/45/77/571104577.db2.gz ZUAYJJQIZNTTMB-KFZKFNNQSA-N 1 2 370.540 7.468 50 30 FKEALO