smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(CCCCCNC(=O)C(=C)C)[nH+]c2ccccc21 ZINC000040219730 183047028 /nfs/dbraw/zinc/04/70/28/183047028.db2.gz GVOAJUOKBMIQKN-UHFFFAOYSA-N 1 2 311.429 3.627 10 30 DHEELO COc1ccc([C@@H](C)C[N@H+](CCC#N)Cc2cccnc2)cc1 ZINC000183476672 333185251 /nfs/dbraw/zinc/18/52/51/333185251.db2.gz HIDJQODORXILAK-INIZCTEOSA-N 1 2 309.413 3.610 10 30 DHEELO COc1ccc([C@@H](C)C[N@@H+](CCC#N)Cc2cccnc2)cc1 ZINC000183476672 333185252 /nfs/dbraw/zinc/18/52/52/333185252.db2.gz HIDJQODORXILAK-INIZCTEOSA-N 1 2 309.413 3.610 10 30 DHEELO N#Cc1ccc(NCCNc2ccc3ccccc3[nH+]2)c(F)c1 ZINC000301277155 336298310 /nfs/dbraw/zinc/29/83/10/336298310.db2.gz ZFHSLPATAVPHRK-UHFFFAOYSA-N 1 2 306.344 3.770 10 30 DHEELO CCCC(=O)Nc1ccc(CNc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000301789848 336329893 /nfs/dbraw/zinc/32/98/93/336329893.db2.gz QFVDKVBVCQPLNW-UHFFFAOYSA-N 1 2 322.412 3.921 10 30 DHEELO C=CCNc1[nH+]cnc(Nc2ccc(Cl)c(Cl)c2)c1N ZINC000040703956 183120105 /nfs/dbraw/zinc/12/01/05/183120105.db2.gz YPXJGMGGQVQEPK-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO C=CCNc1nc[nH+]c(Nc2ccc(Cl)c(Cl)c2)c1N ZINC000040703956 183120108 /nfs/dbraw/zinc/12/01/08/183120108.db2.gz YPXJGMGGQVQEPK-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO C=CCO[C@@H](Cn1cc[nH+]c1)c1c(O)cc(Cl)cc1Cl ZINC000504739862 257139437 /nfs/dbraw/zinc/13/94/37/257139437.db2.gz LXUPEPFICBWVCV-ZDUSSCGKSA-N 1 2 313.184 3.839 10 30 DHEELO Cn1c2c([nH+]c1[C@H]1CCCN1c1ccc(C#N)cc1)CCCC2 ZINC000275787630 130386933 /nfs/dbraw/zinc/38/69/33/130386933.db2.gz YYOXCUIITCJBPG-GOSISDBHSA-N 1 2 306.413 3.512 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(Br)ccc1Cl ZINC000230686453 331698757 /nfs/dbraw/zinc/69/87/57/331698757.db2.gz UBLCYJRFCPYKHX-ZANVPECISA-N 1 2 313.626 3.884 10 30 DHEELO Cc1cc(NCc2cccc(Br)c2)c(C#N)c(C)[nH+]1 ZINC000157402530 525279119 /nfs/dbraw/zinc/27/91/19/525279119.db2.gz GUOLRSFZEREFAP-UHFFFAOYSA-N 1 2 316.202 3.945 10 30 DHEELO Cc1cc(NC[C@H](c2ccccc2)C(C)(C)CO)c(C#N)c(C)[nH+]1 ZINC000120766955 132150164 /nfs/dbraw/zinc/15/01/64/132150164.db2.gz IVKTWVOBIYZPLA-GOSISDBHSA-N 1 2 323.440 3.784 10 30 DHEELO CC(C)(C)c1csc([C@H]2C[N@H+](CCCCC#N)CCO2)n1 ZINC000171037455 333044655 /nfs/dbraw/zinc/04/46/55/333044655.db2.gz MILYYCGAYLYRER-CYBMUJFWSA-N 1 2 307.463 3.508 10 30 DHEELO CC(C)(C)c1csc([C@H]2C[N@@H+](CCCCC#N)CCO2)n1 ZINC000171037455 333044656 /nfs/dbraw/zinc/04/46/56/333044656.db2.gz MILYYCGAYLYRER-CYBMUJFWSA-N 1 2 307.463 3.508 10 30 DHEELO Cc1cc(Nc2cccc(NC(=O)C3CC3)c2)c(C#N)c(C)[nH+]1 ZINC000301780360 336329277 /nfs/dbraw/zinc/32/92/77/336329277.db2.gz MVTIPFRJTPKUFP-UHFFFAOYSA-N 1 2 306.369 3.662 10 30 DHEELO Cc1cc(NCc2ccc(NC(=O)C(C)C)cc2)c(C#N)c(C)[nH+]1 ZINC000301790463 336330052 /nfs/dbraw/zinc/33/00/52/336330052.db2.gz QNJRCWNHDRMIDG-UHFFFAOYSA-N 1 2 322.412 3.777 10 30 DHEELO O=C1/C(=C\c2ccccc2F)C[NH2+]C/C1=C/c1ccccc1F ZINC000083312789 185221792 /nfs/dbraw/zinc/22/17/92/185221792.db2.gz NIVYQYSNRUIFIF-VULZFCBJSA-N 1 2 311.331 3.604 10 30 DHEELO C=CCNc1[nH+]cnc(Nc2cccc(Cl)c2Cl)c1N ZINC000040708959 183121278 /nfs/dbraw/zinc/12/12/78/183121278.db2.gz MFXUBADXAUKCQD-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO Cc1cc(NC[C@@](C)(O)c2ccccc2Cl)c(C#N)c(C)[nH+]1 ZINC000160179948 334868641 /nfs/dbraw/zinc/86/86/41/334868641.db2.gz JKZWGPDCYZGNJR-QGZVFWFLSA-N 1 2 315.804 3.543 10 30 DHEELO Cc1cc(NC[C@](C)(O)c2ccccc2Cl)c(C#N)c(C)[nH+]1 ZINC000160179818 334868796 /nfs/dbraw/zinc/86/87/96/334868796.db2.gz JKZWGPDCYZGNJR-KRWDZBQOSA-N 1 2 315.804 3.543 10 30 DHEELO COc1ccc([C@@H](C)Nc2cc(C)[nH+]c(C)c2C#N)c(OC)c1 ZINC000301790489 336330019 /nfs/dbraw/zinc/33/00/19/336330019.db2.gz QOPDMYZXXCOQDO-GFCCVEGCSA-N 1 2 311.385 3.760 10 30 DHEELO Cc1cc(NCc2nc3ccccc3n2C2CC2)c(C#N)c(C)[nH+]1 ZINC000302149507 336350993 /nfs/dbraw/zinc/35/09/93/336350993.db2.gz JOGZAPKNURKMIP-UHFFFAOYSA-N 1 2 317.396 3.867 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1csc(-c2ccc(F)cc2)n1 ZINC000061891961 340746930 /nfs/dbraw/zinc/74/69/30/340746930.db2.gz BMLIPYLGPDKDOE-WFASDCNBSA-N 1 2 301.390 3.731 10 30 DHEELO CC1(C)CO[C@H](c2ccccc2)C[N@@H+]1Cc1ccc(C#N)s1 ZINC000130591956 341030683 /nfs/dbraw/zinc/03/06/83/341030683.db2.gz VQFJHSNBOKYXKP-KRWDZBQOSA-N 1 2 312.438 3.972 10 30 DHEELO CC1(C)CO[C@H](c2ccccc2)C[N@H+]1Cc1ccc(C#N)s1 ZINC000130591956 341030684 /nfs/dbraw/zinc/03/06/84/341030684.db2.gz VQFJHSNBOKYXKP-KRWDZBQOSA-N 1 2 312.438 3.972 10 30 DHEELO C=CCNc1[nH+]cnc(N(CC)c2cccc3ccccc32)c1N ZINC000040701922 183119991 /nfs/dbraw/zinc/11/99/91/183119991.db2.gz LOJYTNSPKRXOLI-UHFFFAOYSA-N 1 2 319.412 3.968 10 30 DHEELO Cc1cc(N2CC[C@H](COCc3ccccc3)C2)c(C#N)c(C)[nH+]1 ZINC000301791577 332979072 /nfs/dbraw/zinc/97/90/72/332979072.db2.gz QYCQZWXKICRVPP-SFHVURJKSA-N 1 2 321.424 3.613 10 30 DHEELO Cc1cc(NCc2ncc(-c3ccccc3)o2)c(C#N)c(C)[nH+]1 ZINC000301792539 336330208 /nfs/dbraw/zinc/33/02/08/336330208.db2.gz RHQIGKVLYRHWLS-UHFFFAOYSA-N 1 2 304.353 3.837 10 30 DHEELO CCC(CC)[C@@H]1C[C@H](Nc2cc(C)[nH+]c(C)c2C#N)CCO1 ZINC000302065007 336346517 /nfs/dbraw/zinc/34/65/17/336346517.db2.gz SHFGBIAKFSCVRT-QAPCUYQASA-N 1 2 301.434 3.966 10 30 DHEELO C[C@@H]([NH2+]Cc1ccc(C#N)o1)c1ccccc1Br ZINC000135125534 341231839 /nfs/dbraw/zinc/23/18/39/341231839.db2.gz UKFBFXQHHOANJV-SNVBAGLBSA-N 1 2 305.175 3.765 10 30 DHEELO CCC[C@@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000157508114 341639457 /nfs/dbraw/zinc/63/94/57/341639457.db2.gz KGXMDXSIGVHWDV-XJKSGUPXSA-N 1 2 302.418 3.719 10 30 DHEELO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccc(F)cc1F ZINC000036104057 518725417 /nfs/dbraw/zinc/72/54/17/518725417.db2.gz UOKCUTRYMYAKMS-INIZCTEOSA-N 1 2 321.367 3.887 10 30 DHEELO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1ccc(F)cc1F ZINC000036104057 518725421 /nfs/dbraw/zinc/72/54/21/518725421.db2.gz UOKCUTRYMYAKMS-INIZCTEOSA-N 1 2 321.367 3.887 10 30 DHEELO [NH2+]=C1N=C(Nc2nc(-c3ccccc3)cs2)c2ccccc21 ZINC000015906370 182023770 /nfs/dbraw/zinc/02/37/70/182023770.db2.gz DDOQZXDJQBVWOH-UHFFFAOYSA-N 1 2 304.378 3.607 10 30 DHEELO C[C@](C#N)(Cc1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000041538643 183200326 /nfs/dbraw/zinc/20/03/26/183200326.db2.gz BYCKCVSVWGSOPN-OAHLLOKOSA-N 1 2 307.235 3.760 10 30 DHEELO Cc1cc(Nc2cccc(OC[C@@H]3CCCO3)c2)c(C#N)c(C)[nH+]1 ZINC000301811024 336331614 /nfs/dbraw/zinc/33/16/14/336331614.db2.gz ZIHRMWGDRWUZAA-KRWDZBQOSA-N 1 2 323.396 3.872 10 30 DHEELO Cc1cc(NCc2cccc(-c3cnn(C)c3)c2)c(C#N)c(C)[nH+]1 ZINC000301885943 336336326 /nfs/dbraw/zinc/33/63/26/336336326.db2.gz OWIXKYAWARXHML-UHFFFAOYSA-N 1 2 317.396 3.583 10 30 DHEELO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2c2nccs2)cc1F ZINC000191977645 337302500 /nfs/dbraw/zinc/30/25/00/337302500.db2.gz PEDVPTQBEFCDFL-HNNXBMFYSA-N 1 2 301.390 3.881 10 30 DHEELO N#Cc1ccc(C[N@H+]2CCCC[C@H]2c2nccs2)cc1F ZINC000191977645 337302501 /nfs/dbraw/zinc/30/25/01/337302501.db2.gz PEDVPTQBEFCDFL-HNNXBMFYSA-N 1 2 301.390 3.881 10 30 DHEELO CCC[C@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)C(=O)OC ZINC000077286078 563927489 /nfs/dbraw/zinc/92/74/89/563927489.db2.gz FWRHFMWPXJAQGU-IBGZPJMESA-N 1 2 322.408 3.657 10 30 in-vitro DHEELO Cc1nc2c(cc(OCCC/C(N)=[NH+]/O)c3ccsc32)s1 ZINC000020009293 182177053 /nfs/dbraw/zinc/17/70/53/182177053.db2.gz LBPYHRMSAHUIRR-UHFFFAOYSA-N 1 2 321.427 3.725 10 30 DHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1c1ccc(C#N)cc1)CCCC2 ZINC000275787635 130386798 /nfs/dbraw/zinc/38/67/98/130386798.db2.gz YYOXCUIITCJBPG-SFHVURJKSA-N 1 2 306.413 3.512 10 30 DHEELO CC(C)c1[nH+]c2c(n1C)CCN(c1ccc(Cl)cc1C#N)C2 ZINC000108952529 336394752 /nfs/dbraw/zinc/39/47/52/336394752.db2.gz SEQZOXVFINUCOG-UHFFFAOYSA-N 1 2 314.820 3.631 10 30 DHEELO C=CC1CCN(C(=O)N[C@H](C)c2cccc(-n3cc[nH+]c3)c2)CC1 ZINC000174216102 340384227 /nfs/dbraw/zinc/38/42/27/340384227.db2.gz DDCRMQXFCSDEDW-OAHLLOKOSA-N 1 2 324.428 3.541 10 30 DHEELO COc1ccc(C#N)cc1C[N@@H+]1CCCC[C@H]1c1nccs1 ZINC000157957303 523524263 /nfs/dbraw/zinc/52/42/63/523524263.db2.gz APMHAQGKWHYRRK-HNNXBMFYSA-N 1 2 313.426 3.751 10 30 DHEELO COc1ccc(C#N)cc1C[N@H+]1CCCC[C@H]1c1nccs1 ZINC000157957303 523524276 /nfs/dbraw/zinc/52/42/76/523524276.db2.gz APMHAQGKWHYRRK-HNNXBMFYSA-N 1 2 313.426 3.751 10 30 DHEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cc(Cl)ccc1Br ZINC000090251254 332084702 /nfs/dbraw/zinc/08/47/02/332084702.db2.gz WXOXAXKXGYVLSM-RNCFNFMXSA-N 1 2 313.626 3.884 10 30 DHEELO Cc1cc(Nc2cccc(OC[C@H]3CCCO3)c2)c(C#N)c(C)[nH+]1 ZINC000301811025 336331531 /nfs/dbraw/zinc/33/15/31/336331531.db2.gz ZIHRMWGDRWUZAA-QGZVFWFLSA-N 1 2 323.396 3.872 10 30 DHEELO C#CC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000584648117 337380389 /nfs/dbraw/zinc/38/03/89/337380389.db2.gz UBSMAERFXOYPFI-FQEVSTJZSA-N 1 2 324.855 3.680 10 30 DHEELO Cc1cc(NCc2ccc(Br)cc2)c(C#N)c(C)[nH+]1 ZINC000157380747 525278441 /nfs/dbraw/zinc/27/84/41/525278441.db2.gz ZSUZXKJDAYQLJS-UHFFFAOYSA-N 1 2 316.202 3.945 10 30 DHEELO CCOC(=O)Nc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000301750376 336327529 /nfs/dbraw/zinc/32/75/29/336327529.db2.gz AMQSYIBSZRUXNM-UHFFFAOYSA-N 1 2 310.357 3.882 10 30 DHEELO C=CC[N@@H+](Cc1cccc(OC)c1)Cc1ccnc(C(C)C)n1 ZINC000055341712 518783502 /nfs/dbraw/zinc/78/35/02/518783502.db2.gz YHTUGFXEUXRSBA-UHFFFAOYSA-N 1 2 311.429 3.797 10 30 DHEELO C=CC[N@H+](Cc1cccc(OC)c1)Cc1ccnc(C(C)C)n1 ZINC000055341712 518783506 /nfs/dbraw/zinc/78/35/06/518783506.db2.gz YHTUGFXEUXRSBA-UHFFFAOYSA-N 1 2 311.429 3.797 10 30 DHEELO CC(C)[C@@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)c1nc(C2CC2)no1 ZINC000181961225 519799629 /nfs/dbraw/zinc/79/96/29/519799629.db2.gz XIQZGLYHQLMSAK-BLLLJJGKSA-N 1 2 310.401 3.867 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(Cl)ccc1Br ZINC000090251256 331990624 /nfs/dbraw/zinc/99/06/24/331990624.db2.gz WXOXAXKXGYVLSM-ZANVPECISA-N 1 2 313.626 3.884 10 30 DHEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cccc(Br)c1Cl ZINC000411720687 333703395 /nfs/dbraw/zinc/70/33/95/333703395.db2.gz NLBVBXIBGRGRDV-BXKDBHETSA-N 1 2 313.626 3.884 10 30 DHEELO N#Cc1ccc(NCCc2[nH]c3ccc(F)cc3[nH+]2)cc1Cl ZINC000301742451 336326912 /nfs/dbraw/zinc/32/69/12/336326912.db2.gz YROVMNLZMYCWNA-UHFFFAOYSA-N 1 2 314.751 3.882 10 30 DHEELO N#Cc1c(Cl)nsc1Nc1ccc(Cn2cc[nH+]c2)cc1 ZINC000301931532 336338588 /nfs/dbraw/zinc/33/85/88/336338588.db2.gz NXIIVCFQQUCDMX-UHFFFAOYSA-N 1 2 315.789 3.657 10 30 DHEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cc(Cl)ccc1OC(F)F ZINC000061892134 340746934 /nfs/dbraw/zinc/74/69/34/340746934.db2.gz MQPZCGOBRRMZIM-BXKDBHETSA-N 1 2 300.736 3.723 10 30 DHEELO C=CCn1c(CCCCCNC(=O)CCC)[nH+]c2ccccc21 ZINC000040211230 183045552 /nfs/dbraw/zinc/04/55/52/183045552.db2.gz ABYYDIDBUURYDY-UHFFFAOYSA-N 1 2 313.445 3.851 10 30 DHEELO N#Cc1cc(Cl)ccc1NCCc1[nH]c2ccc(F)cc2[nH+]1 ZINC000301731855 336326251 /nfs/dbraw/zinc/32/62/51/336326251.db2.gz STNYKXSYMDZLFX-UHFFFAOYSA-N 1 2 314.751 3.882 10 30 DHEELO O=C(/C=C/C(=O)c1ccc(-n2cc[nH+]c2)cc1)c1ccc(F)cc1 ZINC000584624377 337375294 /nfs/dbraw/zinc/37/52/94/337375294.db2.gz AJOZNRZXCLQQDT-MDZDMXLPSA-N 1 2 320.323 3.633 10 30 DHEELO COc1ccc(CSCc2[nH+]ccn2C(C)C)cc1C#N ZINC000161699564 524125304 /nfs/dbraw/zinc/12/53/04/524125304.db2.gz WZTURIZUVSVBRY-UHFFFAOYSA-N 1 2 301.415 3.778 10 30 DHEELO Cc1cc(Nc2cnn(Cc3ccccc3)c2)c(C#N)c(C)[nH+]1 ZINC000301673668 332977996 /nfs/dbraw/zinc/97/79/96/332977996.db2.gz OZFNFMLTNRSNOB-UHFFFAOYSA-N 1 2 303.369 3.559 10 30 DHEELO Cc1ccc(-c2[nH]cc[nH+]2)cc1NC(=O)[C@]1(C)CCCNC1=O ZINC000330080896 336111859 /nfs/dbraw/zinc/11/18/59/336111859.db2.gz GNZWXPMBMUODKV-QGZVFWFLSA-N 1 2 312.373 3.730 10 30 DHEELO Cc1cc(NC[C@H](O)c2ccc(Cl)c(F)c2)c(C#N)c(C)[nH+]1 ZINC000301862670 336334848 /nfs/dbraw/zinc/33/48/48/336334848.db2.gz GFQBHVXDTISBCC-INIZCTEOSA-N 1 2 319.767 3.508 10 30 DHEELO CC(C)[C@@H]([NH2+][C@H](C)c1cccc(C#N)c1)c1nc(C2CC2)no1 ZINC000181961487 519799642 /nfs/dbraw/zinc/79/96/42/519799642.db2.gz WXIVNYPKUNLOTQ-MLGOLLRUSA-N 1 2 310.401 3.867 10 30 DHEELO CC(C)[C@H]([NH2+][C@H](C)c1ccc(C#N)cc1)c1nc(C2CC2)no1 ZINC000181961243 519821517 /nfs/dbraw/zinc/82/15/17/519821517.db2.gz XIQZGLYHQLMSAK-WBMJQRKESA-N 1 2 310.401 3.867 10 30 DHEELO COc1ccc(C#N)cc1C[N@@H+]1CCCC[C@@H]1c1nccs1 ZINC000157957153 523521271 /nfs/dbraw/zinc/52/12/71/523521271.db2.gz APMHAQGKWHYRRK-OAHLLOKOSA-N 1 2 313.426 3.751 10 30 DHEELO COc1ccc(C#N)cc1C[N@H+]1CCCC[C@@H]1c1nccs1 ZINC000157957153 523521280 /nfs/dbraw/zinc/52/12/80/523521280.db2.gz APMHAQGKWHYRRK-OAHLLOKOSA-N 1 2 313.426 3.751 10 30 DHEELO N#Cc1ccc(CN2CCC[C@H]2c2[nH]c3c([nH+]2)CCCC3)s1 ZINC000275357975 563626468 /nfs/dbraw/zinc/62/64/68/563626468.db2.gz AQUSANURGDZPDD-INIZCTEOSA-N 1 2 312.442 3.559 10 30 DHEELO C=CCNc1nc[nH+]c(Nc2ccc(OCCCC)cc2)c1N ZINC000040708903 183120827 /nfs/dbraw/zinc/12/08/27/183120827.db2.gz XPIQWBKDIJFYED-UHFFFAOYSA-N 1 2 313.405 3.579 10 30 DHEELO [NH2+]=C(Nc1c(F)cc(F)cc1Br)c1ccccc1 ZINC000062990039 184264770 /nfs/dbraw/zinc/26/47/70/184264770.db2.gz TVLOVOIFAIYTRO-UHFFFAOYSA-N 1 2 311.129 3.764 10 30 DHEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccc(Cl)cc1Br ZINC000125690210 332450315 /nfs/dbraw/zinc/45/03/15/332450315.db2.gz SEUQSPYLMCPFTN-NOZJJQNGSA-N 1 2 313.626 3.884 10 30 DHEELO Cc1nc(C)c(NC(=O)[C@@H]2CN(c3cccc[nH+]3)C[C@H]2C)s1 ZINC000328966034 334770731 /nfs/dbraw/zinc/77/07/31/334770731.db2.gz MQBJOIWDRRKYBY-ZWNOBZJWSA-N 1 2 316.430 3.515 10 30 DHEELO COc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1OC(F)F ZINC000301802445 336330990 /nfs/dbraw/zinc/33/09/90/336330990.db2.gz WOEIFRFHWDBZHZ-UHFFFAOYSA-N 1 2 319.311 3.924 10 30 DHEELO Cc1cc(NC[C@](C)(O)c2cccc(Cl)c2)c(C#N)c(C)[nH+]1 ZINC000302153765 336351243 /nfs/dbraw/zinc/35/12/43/336351243.db2.gz CWBBEZMEEXEFRV-KRWDZBQOSA-N 1 2 315.804 3.543 10 30 DHEELO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2nccs2)cc1F ZINC000191977640 337302458 /nfs/dbraw/zinc/30/24/58/337302458.db2.gz PEDVPTQBEFCDFL-OAHLLOKOSA-N 1 2 301.390 3.881 10 30 DHEELO N#Cc1ccc(C[N@H+]2CCCC[C@@H]2c2nccs2)cc1F ZINC000191977640 337302459 /nfs/dbraw/zinc/30/24/59/337302459.db2.gz PEDVPTQBEFCDFL-OAHLLOKOSA-N 1 2 301.390 3.881 10 30 DHEELO C#CC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000584648122 337380415 /nfs/dbraw/zinc/38/04/15/337380415.db2.gz UBSMAERFXOYPFI-HXUWFJFHSA-N 1 2 324.855 3.680 10 30 DHEELO CC(C)c1[nH+]c2c(n1C)CCN(c1c(Cl)cccc1C#N)C2 ZINC000266466410 519869030 /nfs/dbraw/zinc/86/90/30/519869030.db2.gz ZKLLRKZDYQUXCY-UHFFFAOYSA-N 1 2 314.820 3.631 10 30 DHEELO CCC[C@H]([NH2+][C@H](C)c1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000157508255 341639449 /nfs/dbraw/zinc/63/94/49/341639449.db2.gz KGXMDXSIGVHWDV-CJNGLKHVSA-N 1 2 302.418 3.719 10 30 DHEELO C=CC(=O)NCCCCCc1[nH+]c2ccccc2n1CC(=C)C ZINC000040219564 183046944 /nfs/dbraw/zinc/04/69/44/183046944.db2.gz MWWGXGNGTDPXKW-UHFFFAOYSA-N 1 2 311.429 3.627 10 30 DHEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cc(Cl)ccc1Br ZINC000090251253 332084744 /nfs/dbraw/zinc/08/47/44/332084744.db2.gz WXOXAXKXGYVLSM-NOZJJQNGSA-N 1 2 313.626 3.884 10 30 DHEELO C=CCO[C@H]1CCN(c2cc(C(C)(C)C)[nH+]c(C(C)(C)C)n2)C1 ZINC000302088867 336347976 /nfs/dbraw/zinc/34/79/76/336347976.db2.gz ANKNSDOIYVXCRL-AWEZNQCLSA-N 1 2 317.477 3.853 10 30 DHEELO Cc1cc(NCc2cn(C)nc2-c2ccccc2)c(C#N)c(C)[nH+]1 ZINC000302184919 336352978 /nfs/dbraw/zinc/35/29/78/336352978.db2.gz PBSSGFFREKQBIV-UHFFFAOYSA-N 1 2 317.396 3.583 10 30 DHEELO Cc1cc(NCc2ccccc2Br)c(C#N)c(C)[nH+]1 ZINC000157402665 525280366 /nfs/dbraw/zinc/28/03/66/525280366.db2.gz SKCYVCSDLOONIG-UHFFFAOYSA-N 1 2 316.202 3.945 10 30 DHEELO O=C1/C(=C/c2ccccc2F)C[NH2+]C/C1=C/c1ccccc1F ZINC000072420867 191156488 /nfs/dbraw/zinc/15/64/88/191156488.db2.gz NIVYQYSNRUIFIF-CKOAPEAFSA-N 1 2 311.331 3.604 10 30 DHEELO C=CCNc1[nH+]cnc(Nc2cc(Cl)ccc2Cl)c1N ZINC000040708957 183120647 /nfs/dbraw/zinc/12/06/47/183120647.db2.gz QIXJDGZUQVAUSE-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO C=CCC(CC=C)C(=O)N[C@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000151026149 332199377 /nfs/dbraw/zinc/19/93/77/332199377.db2.gz HCLBEZIOTNLSIB-OAHLLOKOSA-N 1 2 309.413 3.818 10 30 DHEELO CCN(Cc1cccc(Nc2cc(C)[nH+]c(C)c2C#N)c1)C(C)=O ZINC000301768393 336328460 /nfs/dbraw/zinc/32/84/60/336328460.db2.gz IEXCMNQLFBPANJ-UHFFFAOYSA-N 1 2 322.412 3.682 10 30 DHEELO CCN1c2ccc(Nc3cc(C)[nH+]c(C)c3C#N)cc2CCC1=O ZINC000302167510 336352079 /nfs/dbraw/zinc/35/20/79/336352079.db2.gz SCMYDPSGKKQNAD-UHFFFAOYSA-N 1 2 320.396 3.613 10 30 DHEELO C=CCNc1[nH+]cnc(Nc2cc(Cl)cc(Cl)c2)c1N ZINC000040700864 183120155 /nfs/dbraw/zinc/12/01/55/183120155.db2.gz ZERHGYQOCPSFFK-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO C=CCNc1nc[nH+]c(Nc2cc(Cl)cc(Cl)c2)c1N ZINC000040700864 183120158 /nfs/dbraw/zinc/12/01/58/183120158.db2.gz ZERHGYQOCPSFFK-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1c1cccc(F)c1C#N)CCCC2 ZINC000275664851 257257139 /nfs/dbraw/zinc/25/71/39/257257139.db2.gz PEADOEWODQTWHD-SFHVURJKSA-N 1 2 324.403 3.651 10 30 DHEELO CC(C)[C@H](C(=O)NCc1cn2c([nH+]1)CCCC2)c1ccncc1 ZINC000329413750 335973748 /nfs/dbraw/zinc/97/37/48/335973748.db2.gz DXBFGHITBRMFQL-KRWDZBQOSA-N 1 2 312.417 3.511 10 30 DHEELO Cc1cc(NCc2coc(-c3cccs3)n2)c(C#N)c(C)[nH+]1 ZINC000301795456 336330508 /nfs/dbraw/zinc/33/05/08/336330508.db2.gz SSBCOMQRTPYQQS-UHFFFAOYSA-N 1 2 310.382 3.899 10 30 DHEELO Cc1cc(NC[C@@](C)(O)c2cccc(Cl)c2)c(C#N)c(C)[nH+]1 ZINC000302153766 336351238 /nfs/dbraw/zinc/35/12/38/336351238.db2.gz CWBBEZMEEXEFRV-QGZVFWFLSA-N 1 2 315.804 3.543 10 30 DHEELO Cc1cc([NH+]2CCCC2)ccc1Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302719289 336366404 /nfs/dbraw/zinc/36/64/04/336366404.db2.gz KSGVITFWKMUKKZ-UHFFFAOYSA-N 1 2 323.356 3.514 10 30 DHEELO C=CC1CCN(C(=O)N[C@@H](C)c2cccc(-n3cc[nH+]c3)c2)CC1 ZINC000174216090 340384267 /nfs/dbraw/zinc/38/42/67/340384267.db2.gz DDCRMQXFCSDEDW-HNNXBMFYSA-N 1 2 324.428 3.541 10 30 DHEELO C[C@@H](C(=O)OC(C)(C)C)[N@H+](C)Cc1ccccc1C(C)(C)C#N ZINC000135271397 341235096 /nfs/dbraw/zinc/23/50/96/341235096.db2.gz BTYGGFVHABBLBL-AWEZNQCLSA-N 1 2 316.445 3.650 10 30 DHEELO C[C@@H](C(=O)OC(C)(C)C)[N@@H+](C)Cc1ccccc1C(C)(C)C#N ZINC000135271397 341235097 /nfs/dbraw/zinc/23/50/97/341235097.db2.gz BTYGGFVHABBLBL-AWEZNQCLSA-N 1 2 316.445 3.650 10 30 DHEELO Cn1c2c([nH+]c1[C@H]1CCCN1c1cccc(F)c1C#N)CCCC2 ZINC000275664846 257256928 /nfs/dbraw/zinc/25/69/28/257256928.db2.gz PEADOEWODQTWHD-GOSISDBHSA-N 1 2 324.403 3.651 10 30 DHEELO Cc1cc(N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C#N)c(C)[nH+]1 ZINC000160614876 334877530 /nfs/dbraw/zinc/87/75/30/334877530.db2.gz OSPWKNKYXYGNCS-QFBILLFUSA-N 1 2 307.397 3.902 10 30 DHEELO COc1ccc([C@H](C)Nc2cc(C)[nH+]c(C)c2C#N)c(OC)c1 ZINC000301790490 336330107 /nfs/dbraw/zinc/33/01/07/336330107.db2.gz QOPDMYZXXCOQDO-LBPRGKRZSA-N 1 2 311.385 3.760 10 30 DHEELO N#Cc1nc(Nc2ccc([NH+]3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000302682693 336364705 /nfs/dbraw/zinc/36/47/05/336364705.db2.gz AJAANPJILMLCPE-UHFFFAOYSA-N 1 2 323.356 3.595 10 30 DHEELO C=CCn1c(CCCCCNC(=O)C(C)C)[nH+]c2ccccc21 ZINC000040211722 183045773 /nfs/dbraw/zinc/04/57/73/183045773.db2.gz ZGOILXSWBPCOBN-UHFFFAOYSA-N 1 2 313.445 3.707 10 30 DHEELO C=CCC(CC=C)C(=O)N[C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000151026138 332199396 /nfs/dbraw/zinc/19/93/96/332199396.db2.gz HCLBEZIOTNLSIB-HNNXBMFYSA-N 1 2 309.413 3.818 10 30 DHEELO Cc1cc(N2CCc3[nH]c4ccc(F)cc4c3C2)c(C#N)c(C)[nH+]1 ZINC000301784780 336329692 /nfs/dbraw/zinc/32/96/92/336329692.db2.gz ONDGJGWUJRQAJQ-UHFFFAOYSA-N 1 2 320.371 3.753 10 30 DHEELO CC(C)[C@H]([NH2+][C@H](C)c1cccc(C#N)c1)c1nc(C2CC2)no1 ZINC000181961468 519821681 /nfs/dbraw/zinc/82/16/81/519821681.db2.gz WXIVNYPKUNLOTQ-WBMJQRKESA-N 1 2 310.401 3.867 10 30 DHEELO Cc1cc(N[C@H](C)CC(=O)OCc2ccccc2)c(C#N)c(C)[nH+]1 ZINC000301758945 336328091 /nfs/dbraw/zinc/32/80/91/336328091.db2.gz BNFGZFCFFLTTDK-CQSZACIVSA-N 1 2 323.396 3.504 10 30 DHEELO C=CCO[C@@H]1CCN(c2cc(C(C)(C)C)[nH+]c(C(C)(C)C)n2)C1 ZINC000302088869 336347908 /nfs/dbraw/zinc/34/79/08/336347908.db2.gz ANKNSDOIYVXCRL-CQSZACIVSA-N 1 2 317.477 3.853 10 30 DHEELO COC(=O)[C@H](C)Cc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000302162403 336351617 /nfs/dbraw/zinc/35/16/17/336351617.db2.gz PWONFZMNDRNFHV-GFCCVEGCSA-N 1 2 323.396 3.665 10 30 DHEELO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccc(F)cc1F ZINC000036104059 518719487 /nfs/dbraw/zinc/71/94/87/518719487.db2.gz UOKCUTRYMYAKMS-MRXNPFEDSA-N 1 2 321.367 3.887 10 30 DHEELO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1ccc(F)cc1F ZINC000036104059 518719495 /nfs/dbraw/zinc/71/94/95/518719495.db2.gz UOKCUTRYMYAKMS-MRXNPFEDSA-N 1 2 321.367 3.887 10 30 DHEELO C=C(C)C(=O)NCCCCCc1[nH+]c2ccccc2n1CCC ZINC000040219726 183047118 /nfs/dbraw/zinc/04/71/18/183047118.db2.gz YIIZOBSFUCZLMC-UHFFFAOYSA-N 1 2 313.445 3.851 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(Cl)ccc1OC(F)F ZINC000061892137 340746862 /nfs/dbraw/zinc/74/68/62/340746862.db2.gz MQPZCGOBRRMZIM-CABZTGNLSA-N 1 2 300.736 3.723 10 30 DHEELO C[C@@](C#N)(Cc1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000041538647 183200787 /nfs/dbraw/zinc/20/07/87/183200787.db2.gz BYCKCVSVWGSOPN-HNNXBMFYSA-N 1 2 307.235 3.760 10 30 DHEELO CC1(C)CO[C@@H](c2ccccc2)C[N@@H+]1Cc1ccc(C#N)s1 ZINC000130592111 341030604 /nfs/dbraw/zinc/03/06/04/341030604.db2.gz VQFJHSNBOKYXKP-QGZVFWFLSA-N 1 2 312.438 3.972 10 30 DHEELO CC1(C)CO[C@@H](c2ccccc2)C[N@H+]1Cc1ccc(C#N)s1 ZINC000130592111 341030605 /nfs/dbraw/zinc/03/06/05/341030605.db2.gz VQFJHSNBOKYXKP-QGZVFWFLSA-N 1 2 312.438 3.972 10 30 DHEELO C=CCO/N=C(/Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000096308260 257272220 /nfs/dbraw/zinc/27/22/20/257272220.db2.gz ROYVDVODOWHBJB-JXAWBTAJSA-N 1 2 310.184 3.797 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cccc(Br)c1Cl ZINC000411720688 333703576 /nfs/dbraw/zinc/70/35/76/333703576.db2.gz NLBVBXIBGRGRDV-CABZTGNLSA-N 1 2 313.626 3.884 10 30 DHEELO N#Cc1cc(F)c(NCCc2[nH]c3ccc(F)cc3[nH+]2)c(F)c1 ZINC000301740352 336326867 /nfs/dbraw/zinc/32/68/67/336326867.db2.gz XKNMXEWQAXMOEX-UHFFFAOYSA-N 1 2 316.286 3.506 10 30 DHEELO Cc1cc(NCCNc2nc3ccccc3s2)c(C#N)c(C)[nH+]1 ZINC000301757449 336327989 /nfs/dbraw/zinc/32/79/89/336327989.db2.gz DZWCVTZOQNXXGG-UHFFFAOYSA-N 1 2 323.425 3.704 10 30 DHEELO Cc1cc(Nc2cccc(OCCCC#N)c2)c(C#N)c(C)[nH+]1 ZINC000301771962 336328812 /nfs/dbraw/zinc/32/88/12/336328812.db2.gz JPGLMEDOURLEAQ-UHFFFAOYSA-N 1 2 306.369 3.996 10 30 DHEELO CCC(CC)[C@H]1C[C@@H](Nc2cc(C)[nH+]c(C)c2C#N)CCO1 ZINC000302065006 336346515 /nfs/dbraw/zinc/34/65/15/336346515.db2.gz SHFGBIAKFSCVRT-MAUKXSAKSA-N 1 2 301.434 3.966 10 30 DHEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccc(Br)cc1Cl ZINC000164286973 338930737 /nfs/dbraw/zinc/93/07/37/338930737.db2.gz JMBRAXVSGBKLDY-RNCFNFMXSA-N 1 2 313.626 3.884 10 30 DHEELO CC(C)[C@H]([NH2+][C@@H](C)c1cccc(C#N)c1)c1nc(C2CC2)no1 ZINC000181961429 519821406 /nfs/dbraw/zinc/82/14/06/519821406.db2.gz WXIVNYPKUNLOTQ-LRDDRELGSA-N 1 2 310.401 3.867 10 30 DHEELO N/C(CCCOc1ccc2cc(Br)ccc2c1)=[NH+]\O ZINC000019431309 182123170 /nfs/dbraw/zinc/12/31/70/182123170.db2.gz RQCILPPLZYZXAE-UHFFFAOYSA-N 1 2 323.190 3.508 10 30 DHEELO C=C(C)Cn1c2ccccc2[nH+]c1CCCCCNC(=O)CC ZINC000040211064 183045572 /nfs/dbraw/zinc/04/55/72/183045572.db2.gz CMZKVAIHVREAAC-UHFFFAOYSA-N 1 2 313.445 3.851 10 30 DHEELO Cc1cc(NCc2ccccc2OC(F)F)c(C#N)c(C)[nH+]1 ZINC000301781678 336329466 /nfs/dbraw/zinc/32/94/66/336329466.db2.gz NHMFAVKOXDKELX-UHFFFAOYSA-N 1 2 303.312 3.784 10 30 DHEELO Cc1cc(NCc2ccnc(OC3CCCC3)c2)c(C#N)c(C)[nH+]1 ZINC000301795011 336330510 /nfs/dbraw/zinc/33/05/10/336330510.db2.gz SPZRIRCDJNXRDX-UHFFFAOYSA-N 1 2 322.412 3.899 10 30 DHEELO CCC(CC)[C@H]1C[C@H](Nc2cc(C)[nH+]c(C)c2C#N)CCO1 ZINC000302065005 336346461 /nfs/dbraw/zinc/34/64/61/336346461.db2.gz SHFGBIAKFSCVRT-CRAIPNDOSA-N 1 2 301.434 3.966 10 30 DHEELO N#Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@@H]3c3ccco3)o2)cc1 ZINC000173653179 337137111 /nfs/dbraw/zinc/13/71/11/337137111.db2.gz BZBFAACSORABIT-OAHLLOKOSA-N 1 2 320.352 3.538 10 30 DHEELO N#Cc1ccc(-c2nnc(C[N@H+]3CCC[C@@H]3c3ccco3)o2)cc1 ZINC000173653179 337137112 /nfs/dbraw/zinc/13/71/12/337137112.db2.gz BZBFAACSORABIT-OAHLLOKOSA-N 1 2 320.352 3.538 10 30 DHEELO C[C@H]([NH2+]Cc1ccc(C#N)o1)c1ccccc1Br ZINC000135125515 341231741 /nfs/dbraw/zinc/23/17/41/341231741.db2.gz UKFBFXQHHOANJV-JTQLQIEISA-N 1 2 305.175 3.765 10 30 DHEELO CC(C)[C@@H]([NH2+][C@H](C)c1ccc(C#N)cc1)c1nc(C2CC2)no1 ZINC000181961260 519799702 /nfs/dbraw/zinc/79/97/02/519799702.db2.gz XIQZGLYHQLMSAK-MLGOLLRUSA-N 1 2 310.401 3.867 10 30 DHEELO C=CCn1c(CCCCCNC(=O)/C=C/C)[nH+]c2ccccc21 ZINC000040219402 183047212 /nfs/dbraw/zinc/04/72/12/183047212.db2.gz HUOYAEIVUXRWCQ-XCVCLJGOSA-N 1 2 311.429 3.627 10 30 DHEELO C=CCNc1[nH+]cnc(Nc2ccc(Cl)cc2Cl)c1N ZINC000040709013 183121307 /nfs/dbraw/zinc/12/13/07/183121307.db2.gz LEQHOUGWYMNZRO-UHFFFAOYSA-N 1 2 310.188 3.707 10 30 DHEELO Cc1cc(NC[C@@H](c2ccccc2)C(C)(C)CO)c(C#N)c(C)[nH+]1 ZINC000120766805 132150108 /nfs/dbraw/zinc/15/01/08/132150108.db2.gz IVKTWVOBIYZPLA-SFHVURJKSA-N 1 2 323.440 3.784 10 30 DHEELO Cc1ccc(-c2[nH]cc[nH+]2)cc1NC(=O)[C@@]1(C)CCCNC1=O ZINC000330080895 336111912 /nfs/dbraw/zinc/11/19/12/336111912.db2.gz GNZWXPMBMUODKV-KRWDZBQOSA-N 1 2 312.373 3.730 10 30 DHEELO Cc1cc(Nc2ccc(NC(=O)C3CC3)cc2)c(C#N)c(C)[nH+]1 ZINC000301784051 336329605 /nfs/dbraw/zinc/32/96/05/336329605.db2.gz ODXZZZQGCAAGKT-UHFFFAOYSA-N 1 2 306.369 3.662 10 30 DHEELO COC(=O)[C@@H](C)Cc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000302162408 336351662 /nfs/dbraw/zinc/35/16/62/336351662.db2.gz PWONFZMNDRNFHV-LBPRGKRZSA-N 1 2 323.396 3.665 10 30 DHEELO CCCC(=O)Nc1cccc(CNc2cc(C)[nH+]c(C)c2C#N)c1 ZINC000301754205 336327742 /nfs/dbraw/zinc/32/77/42/336327742.db2.gz CLUTYOLOJBPEHS-UHFFFAOYSA-N 1 2 322.412 3.921 10 30 DHEELO Cc1cc(N[C@@H](C)CC(=O)OCc2ccccc2)c(C#N)c(C)[nH+]1 ZINC000301758942 336328082 /nfs/dbraw/zinc/32/80/82/336328082.db2.gz BNFGZFCFFLTTDK-AWEZNQCLSA-N 1 2 323.396 3.504 10 30 DHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(Br)cc1Cl ZINC000164287194 338930844 /nfs/dbraw/zinc/93/08/44/338930844.db2.gz JMBRAXVSGBKLDY-ZANVPECISA-N 1 2 313.626 3.884 10 30 DHEELO Cn1c2c(nc1[C@H]1CCC[N@@H+]1Cc1cccc(C#N)c1)CCCC2 ZINC000275463021 563626327 /nfs/dbraw/zinc/62/63/27/563626327.db2.gz HGXAIJALUUBIMK-LJQANCHMSA-N 1 2 320.440 3.508 10 30 DHEELO Cn1c2c(nc1[C@H]1CCC[N@H+]1Cc1cccc(C#N)c1)CCCC2 ZINC000275463021 563626329 /nfs/dbraw/zinc/62/63/29/563626329.db2.gz HGXAIJALUUBIMK-LJQANCHMSA-N 1 2 320.440 3.508 10 30 DHEELO CCN(CC)C(=O)c1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000301777242 336329108 /nfs/dbraw/zinc/32/91/08/336329108.db2.gz LRNNRHAKEGWBTA-UHFFFAOYSA-N 1 2 322.412 3.796 10 30 DHEELO Cc1cc(Nc2cccc(Cn3cccn3)c2)c(C#N)c(C)[nH+]1 ZINC000301777259 336329191 /nfs/dbraw/zinc/32/91/91/336329191.db2.gz LSYHENXAZSTMSI-UHFFFAOYSA-N 1 2 303.369 3.559 10 30 DHEELO Cc1cc(NCc2ccc(OC3CCCC3)nc2)c(C#N)c(C)[nH+]1 ZINC000301784742 336329669 /nfs/dbraw/zinc/32/96/69/336329669.db2.gz OLMFIZBEZIGNMV-UHFFFAOYSA-N 1 2 322.412 3.899 10 30 DHEELO C[C@H](C(=O)OC(C)(C)C)[N@H+](C)Cc1ccccc1C(C)(C)C#N ZINC000135271412 341235145 /nfs/dbraw/zinc/23/51/45/341235145.db2.gz BTYGGFVHABBLBL-CQSZACIVSA-N 1 2 316.445 3.650 10 30 DHEELO C[C@H](C(=O)OC(C)(C)C)[N@@H+](C)Cc1ccccc1C(C)(C)C#N ZINC000135271412 341235146 /nfs/dbraw/zinc/23/51/46/341235146.db2.gz BTYGGFVHABBLBL-CQSZACIVSA-N 1 2 316.445 3.650 10 30 DHEELO N#Cc1cccc(Cl)c1NCCc1[nH]c2ccc(F)cc2[nH+]1 ZINC000301735351 336326413 /nfs/dbraw/zinc/32/64/13/336326413.db2.gz UVOHKIUPTMNXBM-UHFFFAOYSA-N 1 2 314.751 3.882 10 30 DHEELO CCOc1ccc(CNc2cc(C)[nH+]c(C)c2C#N)cc1OC ZINC000301789218 336329965 /nfs/dbraw/zinc/32/99/65/336329965.db2.gz PYFRJVRRXLIGJD-UHFFFAOYSA-N 1 2 311.385 3.590 10 30 DHEELO Cc1cc(NCCOCc2ccc(Cl)cc2)c(C#N)c(C)[nH+]1 ZINC000301828740 336332747 /nfs/dbraw/zinc/33/27/47/336332747.db2.gz QNBRMKCJPKQNFS-UHFFFAOYSA-N 1 2 315.804 3.852 10 30 DHEELO Cc1cc(NC[C@@H](O)c2ccc(Cl)c(F)c2)c(C#N)c(C)[nH+]1 ZINC000301862674 336334806 /nfs/dbraw/zinc/33/48/06/336334806.db2.gz GFQBHVXDTISBCC-MRXNPFEDSA-N 1 2 319.767 3.508 10 30 DHEELO CC(C)[C@@H]([NH2+][C@@H](C)c1cccc(C#N)c1)c1nc(C2CC2)no1 ZINC000181961448 519799704 /nfs/dbraw/zinc/79/97/04/519799704.db2.gz WXIVNYPKUNLOTQ-BLLLJJGKSA-N 1 2 310.401 3.867 10 30 DHEELO Cn1c2c(nc1[C@@H]1CCC[N@@H+]1Cc1cccc(C#N)c1)CCCC2 ZINC000275463018 563625997 /nfs/dbraw/zinc/62/59/97/563625997.db2.gz HGXAIJALUUBIMK-IBGZPJMESA-N 1 2 320.440 3.508 10 30 DHEELO Cn1c2c(nc1[C@@H]1CCC[N@H+]1Cc1cccc(C#N)c1)CCCC2 ZINC000275463018 563626000 /nfs/dbraw/zinc/62/60/00/563626000.db2.gz HGXAIJALUUBIMK-IBGZPJMESA-N 1 2 320.440 3.508 10 30 DHEELO N#Cc1ccc(CN2CCC[C@@H]2c2[nH]c3c([nH+]2)CCCC3)s1 ZINC000275357979 563626474 /nfs/dbraw/zinc/62/64/74/563626474.db2.gz AQUSANURGDZPDD-MRXNPFEDSA-N 1 2 312.442 3.559 10 30 DHEELO Cc1cc(N[C@H]2CCO[C@H](c3ccccc3)C2)c(C#N)c(C)[nH+]1 ZINC000160614611 334877311 /nfs/dbraw/zinc/87/73/11/334877311.db2.gz OSPWKNKYXYGNCS-LPHOPBHVSA-N 1 2 307.397 3.902 10 30 DHEELO N#Cc1ccc(Cl)cc1NCCc1[nH]c2ccc(F)cc2[nH+]1 ZINC000301744532 336327212 /nfs/dbraw/zinc/32/72/12/336327212.db2.gz ZYNZVPYFPZDZEC-UHFFFAOYSA-N 1 2 314.751 3.882 10 30 DHEELO Cc1cc(Nc2ccc(NC(=O)C(C)C)cc2)c(C#N)c(C)[nH+]1 ZINC000301751941 336327627 /nfs/dbraw/zinc/32/76/27/336327627.db2.gz BIHDDPVVLLVOGC-UHFFFAOYSA-N 1 2 308.385 3.908 10 30 DHEELO Cc1cc(N(C)Cc2nc3ccccc3s2)c(C#N)c(C)[nH+]1 ZINC000301770658 336328722 /nfs/dbraw/zinc/32/87/22/336328722.db2.gz JAPVSRAJEVOKGS-UHFFFAOYSA-N 1 2 308.410 3.816 10 30 DHEELO N#CCc1ccccc1-c1c[nH+]cn1CCc1ccc(F)cc1 ZINC000584595492 337373888 /nfs/dbraw/zinc/37/38/88/337373888.db2.gz AMXHHYRATIOEBA-UHFFFAOYSA-N 1 2 305.356 3.998 10 30 DHEELO C=CCO[C@H](Cn1cc[nH+]c1)c1c(O)cc(Cl)cc1Cl ZINC000504739853 257139525 /nfs/dbraw/zinc/13/95/25/257139525.db2.gz LXUPEPFICBWVCV-CYBMUJFWSA-N 1 2 313.184 3.839 10 30 DHEELO COc1ccc(Cl)cc1CNc1cc(C)[nH+]c(C)c1C#N ZINC000301800381 132151197 /nfs/dbraw/zinc/15/11/97/132151197.db2.gz VSBIVCCDQFTCRX-UHFFFAOYSA-N 1 2 301.777 3.844 10 30 DHEELO COc1ccc([C@H](C)C[N@H+](CCC#N)Cc2cccnc2)cc1 ZINC000183476689 333185296 /nfs/dbraw/zinc/18/52/96/333185296.db2.gz HIDJQODORXILAK-MRXNPFEDSA-N 1 2 309.413 3.610 10 30 DHEELO COc1ccc([C@H](C)C[N@@H+](CCC#N)Cc2cccnc2)cc1 ZINC000183476689 333185298 /nfs/dbraw/zinc/18/52/98/333185298.db2.gz HIDJQODORXILAK-MRXNPFEDSA-N 1 2 309.413 3.610 10 30 DHEELO Cc1cc(NCCc2nc3c(s2)CCCC3)c(C#N)c(C)[nH+]1 ZINC000301903008 336337481 /nfs/dbraw/zinc/33/74/81/336337481.db2.gz WXRJFDYZMGCZCP-UHFFFAOYSA-N 1 2 312.442 3.560 10 30 DHEELO CC(C)(C)c1csc([C@@H]2C[N@H+](CCCCC#N)CCO2)n1 ZINC000171037450 333044621 /nfs/dbraw/zinc/04/46/21/333044621.db2.gz MILYYCGAYLYRER-ZDUSSCGKSA-N 1 2 307.463 3.508 10 30 DHEELO CC(C)(C)c1csc([C@@H]2C[N@@H+](CCCCC#N)CCO2)n1 ZINC000171037450 333044623 /nfs/dbraw/zinc/04/46/23/333044623.db2.gz MILYYCGAYLYRER-ZDUSSCGKSA-N 1 2 307.463 3.508 10 30 DHEELO COCCOc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)c(C)c1 ZINC000301749467 336327552 /nfs/dbraw/zinc/32/75/52/336327552.db2.gz AAOSSZDHJARVRC-UHFFFAOYSA-N 1 2 311.385 3.647 10 30 DHEELO Cc1cc(NCCc2nc3ccccc3s2)c(C#N)c(C)[nH+]1 ZINC000301789209 336329962 /nfs/dbraw/zinc/32/99/62/336329962.db2.gz PXVJTXYBIYTXIJ-UHFFFAOYSA-N 1 2 308.410 3.834 10 30 DHEELO Cc1cc(N(C)Cc2ccc(OC(F)F)cc2)c(C#N)c(C)[nH+]1 ZINC000301804415 336331126 /nfs/dbraw/zinc/33/11/26/336331126.db2.gz XGTQZPPHUWFNTQ-UHFFFAOYSA-N 1 2 317.339 3.808 10 30 DHEELO CCC(CC)[C@@H]1C[C@@H](Nc2cc(C)[nH+]c(C)c2C#N)CCO1 ZINC000302065008 336346480 /nfs/dbraw/zinc/34/64/80/336346480.db2.gz SHFGBIAKFSCVRT-YJBOKZPZSA-N 1 2 301.434 3.966 10 30 DHEELO N#Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@H]3c3ccco3)o2)cc1 ZINC000173653165 337137120 /nfs/dbraw/zinc/13/71/20/337137120.db2.gz BZBFAACSORABIT-HNNXBMFYSA-N 1 2 320.352 3.538 10 30 DHEELO N#Cc1ccc(-c2nnc(C[N@H+]3CCC[C@H]3c3ccco3)o2)cc1 ZINC000173653165 337137121 /nfs/dbraw/zinc/13/71/21/337137121.db2.gz BZBFAACSORABIT-HNNXBMFYSA-N 1 2 320.352 3.538 10 30 DHEELO CC(C)[C@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)c1nc(C2CC2)no1 ZINC000181961207 519821366 /nfs/dbraw/zinc/82/13/66/519821366.db2.gz XIQZGLYHQLMSAK-LRDDRELGSA-N 1 2 310.401 3.867 10 30 DHEELO