smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C1SCC=C1C=[NH+]C1CCCCC1 ZINC000000270944 183316564 /nfs/dbraw/zinc/31/65/64/183316564.db2.gz LEXVJHQINZUQCI-WQLSENKSSA-N 1 2 225.382 3.788 10 30 BHEELO C(#CCCC1CCCCC1)CCc1c[nH+]c[nH]1 ZINC000002001873 166225258 /nfs/dbraw/zinc/22/52/58/166225258.db2.gz LATXTZVCBBIDBM-UHFFFAOYSA-N 1 2 230.355 3.706 10 30 in-vivo BHEELO C(#CCCC1CCCCC1)CCc1c[nH]c[nH+]1 ZINC000002001873 166225255 /nfs/dbraw/zinc/22/52/55/166225255.db2.gz LATXTZVCBBIDBM-UHFFFAOYSA-N 1 2 230.355 3.706 10 30 in-vivo BHEELO CCC/C=C/C=[NH+]\c1ccccc1C(=O)OC ZINC000005819401 384133487 /nfs/dbraw/zinc/13/34/87/384133487.db2.gz IGAVEPCBGZDTJY-MHMFOBEZSA-N 1 2 231.295 3.532 10 30 BHEELO Cc1ccc(C=[NH+]Nc2ccccc2C)cc1 ZINC000007892203 178357080 /nfs/dbraw/zinc/35/70/80/178357080.db2.gz CYDOLQYTCGTMFU-LFIBNONCSA-N 1 2 224.307 3.749 10 30 BHEELO Oc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000017300158 183267596 /nfs/dbraw/zinc/26/75/96/183267596.db2.gz VGRRMDJXZDBXNE-JAFAMXRVSA-N 1 2 223.275 3.808 10 30 BHEELO Cc1cc2[nH+]cn(-c3ccc(C#N)cc3)c2cc1C ZINC000019867819 178305527 /nfs/dbraw/zinc/30/55/27/178305527.db2.gz VBKGWJXLJJRGBI-UHFFFAOYSA-N 1 2 247.301 3.514 10 30 BHEELO N#CC1([NH2+]C2CCCCCC2)CCCCC1 ZINC000020177958 181030472 /nfs/dbraw/zinc/03/04/72/181030472.db2.gz MILFMCIDDAZWTL-UHFFFAOYSA-N 1 2 220.360 3.525 10 30 BHEELO CC1CCC(C#N)([NH2+]C2CCCCCC2)CC1 ZINC000020178063 168149646 /nfs/dbraw/zinc/14/96/46/168149646.db2.gz KTFGNDIKSHAEQO-UHFFFAOYSA-N 1 2 234.387 3.771 10 30 BHEELO [N-]=[N+]=Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 ZINC000027900320 188283841 /nfs/dbraw/zinc/28/38/41/188283841.db2.gz LXIDUWLQUWFBSZ-UHFFFAOYSA-N 1 2 235.250 3.912 10 30 BHEELO c1ccc2c(c1)cccc2NC1=[NH+]CCCS1 ZINC000034936987 351351194 /nfs/dbraw/zinc/35/11/94/351351194.db2.gz ZFGNPOFZRXMFGT-UHFFFAOYSA-N 1 2 242.347 3.554 10 30 BHEELO CC[C@@H]1CSC(Nc2ccc(C(C)C)cc2)=[NH+]1 ZINC000035082619 171113494 /nfs/dbraw/zinc/11/34/94/171113494.db2.gz DROUWTOEXXGYHC-GFCCVEGCSA-N 1 2 248.395 3.913 10 30 BHEELO CC[C@@H]1CSC(Nc2ccccc2C(C)C)=[NH+]1 ZINC000035082629 171113113 /nfs/dbraw/zinc/11/31/13/171113113.db2.gz YILZVKDPVOPQJI-LLVKDONJSA-N 1 2 248.395 3.913 10 30 BHEELO CCCCc1ccc(NC2=[NH+]C[C@H](C)S2)cc1 ZINC000035082667 169019998 /nfs/dbraw/zinc/01/99/98/169019998.db2.gz RVTYPBJPJMIINI-NSHDSACASA-N 1 2 248.395 3.742 10 30 BHEELO CCCCc1ccc(NC2=[NH+]C[C@@H](C)S2)cc1 ZINC000035082668 169019699 /nfs/dbraw/zinc/01/96/99/169019699.db2.gz RVTYPBJPJMIINI-LLVKDONJSA-N 1 2 248.395 3.742 10 30 BHEELO C[C@@H]1CSC(Nc2ccc(C(C)(C)C)cc2)=[NH+]1 ZINC000035294501 176348756 /nfs/dbraw/zinc/34/87/56/176348756.db2.gz CEFXVZMAOMKEFQ-SNVBAGLBSA-N 1 2 248.395 3.697 10 30 BHEELO C[C@H]1CSC(Nc2ccc(C(C)(C)C)cc2)=[NH+]1 ZINC000035294502 177303266 /nfs/dbraw/zinc/30/32/66/177303266.db2.gz CEFXVZMAOMKEFQ-JTQLQIEISA-N 1 2 248.395 3.697 10 30 BHEELO C[C@@H]1C[NH+]=C(Nc2ccc(C(C)(C)C)cc2)S1 ZINC000035294503 176322932 /nfs/dbraw/zinc/32/29/32/176322932.db2.gz HBVWVRNFRNVHPG-SNVBAGLBSA-N 1 2 248.395 3.697 10 30 BHEELO C[C@H]1C[NH+]=C(Nc2ccc(C(C)(C)C)cc2)S1 ZINC000035294504 177278746 /nfs/dbraw/zinc/27/87/46/177278746.db2.gz HBVWVRNFRNVHPG-JTQLQIEISA-N 1 2 248.395 3.697 10 30 BHEELO CC[C@@H]1CSC(Nc2cccc(C(C)C)c2)=[NH+]1 ZINC000035295233 171113174 /nfs/dbraw/zinc/11/31/74/171113174.db2.gz NLIVVLVBITUPFK-GFCCVEGCSA-N 1 2 248.395 3.913 10 30 BHEELO CCCCc1ccc(NC2=[NH+][C@H](C)CS2)cc1 ZINC000035295418 169020008 /nfs/dbraw/zinc/02/00/08/169020008.db2.gz LXJPMFVXMJRRID-LLVKDONJSA-N 1 2 248.395 3.742 10 30 BHEELO CCCCc1ccc(NC2=[NH+][C@@H](C)CS2)cc1 ZINC000035295420 169018887 /nfs/dbraw/zinc/01/88/87/169018887.db2.gz LXJPMFVXMJRRID-NSHDSACASA-N 1 2 248.395 3.742 10 30 BHEELO CCCCCCCC#CCCc1c[nH+]c[nH]1 ZINC000036289076 342912634 /nfs/dbraw/zinc/91/26/34/342912634.db2.gz FBVJGNFPPXUUOV-UHFFFAOYSA-N 1 2 218.344 3.706 10 30 BHEELO CCCCCCCC#CCCc1c[nH]c[nH+]1 ZINC000036289076 342912632 /nfs/dbraw/zinc/91/26/32/342912632.db2.gz FBVJGNFPPXUUOV-UHFFFAOYSA-N 1 2 218.344 3.706 10 30 BHEELO CC[NH+](CC)[C@@H](C#N)c1cccc2ccccc21 ZINC000037355269 409736942 /nfs/dbraw/zinc/73/69/42/409736942.db2.gz JKFMXZIUJKHXOR-INIZCTEOSA-N 1 2 238.334 3.746 10 30 BHEELO CC[NH+](CC)[C@H](C#N)c1cccc2ccccc21 ZINC000037355270 409739012 /nfs/dbraw/zinc/73/90/12/409739012.db2.gz JKFMXZIUJKHXOR-MRXNPFEDSA-N 1 2 238.334 3.746 10 30 BHEELO CC(C)C[NH2+]C1(C#N)CCC(C(C)(C)C)CC1 ZINC000037939190 167000988 /nfs/dbraw/zinc/00/09/88/167000988.db2.gz HKSMPXCBOYSYIB-UHFFFAOYSA-N 1 2 236.403 3.731 10 30 BHEELO CCC(C)(C)C1CCC(C#N)([NH2+]CC2CC2)CC1 ZINC000037946866 168270682 /nfs/dbraw/zinc/27/06/82/168270682.db2.gz CWHXZKANRDXCBA-UHFFFAOYSA-N 1 2 248.414 3.875 10 30 BHEELO C[C@@H]1CC(C)(C)C[C@@](C#N)([NH2+]C2CCCC2)C1 ZINC000037968364 176052603 /nfs/dbraw/zinc/05/26/03/176052603.db2.gz POSQPBCFRXFAME-DOMZBBRYSA-N 1 2 234.387 3.627 10 30 BHEELO C[C@H]1CC(C)(C)C[C@@](C#N)([NH2+]C2CCCC2)C1 ZINC000037968365 177063874 /nfs/dbraw/zinc/06/38/74/177063874.db2.gz POSQPBCFRXFAME-WFASDCNBSA-N 1 2 234.387 3.627 10 30 BHEELO C[C@@H]1CC(C)(C)C[C@](C#N)([NH2+]C2CCCC2)C1 ZINC000037968366 176052126 /nfs/dbraw/zinc/05/21/26/176052126.db2.gz POSQPBCFRXFAME-IUODEOHRSA-N 1 2 234.387 3.627 10 30 BHEELO C[C@H]1CC(C)(C)C[C@](C#N)([NH2+]C2CCCC2)C1 ZINC000037968367 177063603 /nfs/dbraw/zinc/06/36/03/177063603.db2.gz POSQPBCFRXFAME-SWLSCSKDSA-N 1 2 234.387 3.627 10 30 BHEELO CC[C@H](C)C[C@](C#N)(CC)[NH2+]C1CCCC1 ZINC000037968370 171299299 /nfs/dbraw/zinc/29/92/99/171299299.db2.gz KIMWNRHCTISVLD-JSGCOSHPSA-N 1 2 222.376 3.627 10 30 BHEELO CC[C@H](C)C[C@@](C#N)(CC)[NH2+]C1CCCC1 ZINC000037968372 171296626 /nfs/dbraw/zinc/29/66/26/171296626.db2.gz KIMWNRHCTISVLD-GXTWGEPZSA-N 1 2 222.376 3.627 10 30 BHEELO N#CC1([NH2+]C2CCCC2)CCCCCCC1 ZINC000037968500 181030971 /nfs/dbraw/zinc/03/09/71/181030971.db2.gz IEKDOEJRFBGYKB-UHFFFAOYSA-N 1 2 220.360 3.525 10 30 BHEELO N#CC1([NH2+]C2CCCCC2)CCCCCC1 ZINC000037969348 181030590 /nfs/dbraw/zinc/03/05/90/181030590.db2.gz RGUKHXPVOCJINW-UHFFFAOYSA-N 1 2 220.360 3.525 10 30 BHEELO N#CC1([NH2+]C2CCCCC2)CCCCCCC1 ZINC000037969446 181030511 /nfs/dbraw/zinc/03/05/11/181030511.db2.gz MIHXCVPYCWLJAG-UHFFFAOYSA-N 1 2 234.387 3.915 10 30 BHEELO CCC1CCC(C#N)([NH2+]C2CCCCC2)CC1 ZINC000037969449 187262301 /nfs/dbraw/zinc/26/23/01/187262301.db2.gz RQDZRDYCAYULAA-UHFFFAOYSA-N 1 2 234.387 3.771 10 30 BHEELO CC(C)CC[C@@](C)(C#N)[NH2+]C1CCCCC1 ZINC000037969469 166899235 /nfs/dbraw/zinc/89/92/35/166899235.db2.gz BRJKOAXMKZGCJK-AWEZNQCLSA-N 1 2 222.376 3.627 10 30 BHEELO N#C[C@H]([NH2+]C1CCCCCC1)C1CCCCC1 ZINC000037970061 181065588 /nfs/dbraw/zinc/06/55/88/181065588.db2.gz INGTWQSEECNSKX-HNNXBMFYSA-N 1 2 234.387 3.771 10 30 BHEELO CC(C)C[C@@](C)(C#N)[NH2+]C1CCCCCC1 ZINC000037970121 188289289 /nfs/dbraw/zinc/28/92/89/188289289.db2.gz YDUZZCMAVZRARC-AWEZNQCLSA-N 1 2 222.376 3.627 10 30 BHEELO N#C[C@H]([NH2+]C1CCCCCC1)[C@H]1CC=CCC1 ZINC000037970252 181066335 /nfs/dbraw/zinc/06/63/35/181066335.db2.gz CYFOMLJLBHZLKG-ZFWWWQNUSA-N 1 2 232.371 3.547 10 30 BHEELO N#C[C@H]([NH2+]C1CCCCCC1)[C@@H]1CC=CCC1 ZINC000037970254 181066300 /nfs/dbraw/zinc/06/63/00/181066300.db2.gz CYFOMLJLBHZLKG-HIFRSBDPSA-N 1 2 232.371 3.547 10 30 BHEELO N#C[C@@H]([NH2+]C1CCCCCC1)[C@@H]1CC=CCC1 ZINC000037970255 188115688 /nfs/dbraw/zinc/11/56/88/188115688.db2.gz CYFOMLJLBHZLKG-UKRRQHHQSA-N 1 2 232.371 3.547 10 30 BHEELO CC[C@H](C)[NH2+]C1(C#N)CCC(C(C)(C)C)CC1 ZINC000038064611 171339285 /nfs/dbraw/zinc/33/92/85/171339285.db2.gz IMNLXYCQTRTFRK-OPFPJEHXSA-N 1 2 236.403 3.873 10 30 BHEELO COC[C@H](Cc1ccccc1)[NH+]=C1CCCCC1 ZINC000038327879 368407553 /nfs/dbraw/zinc/40/75/53/368407553.db2.gz FCVNMZWBXQFBHV-INIZCTEOSA-N 1 2 245.366 3.649 10 30 BHEELO CCC/C=C\C=[NH+]/c1ccccc1C(=O)OC ZINC000044710173 188296493 /nfs/dbraw/zinc/29/64/93/188296493.db2.gz IGAVEPCBGZDTJY-MBJKOGJFSA-N 1 2 231.295 3.532 10 30 BHEELO CC(C)Oc1ccc([NH2+]CCCCC#N)cc1 ZINC000049578385 167297416 /nfs/dbraw/zinc/29/74/16/167297416.db2.gz RLYMRPDCJMPWEH-UHFFFAOYSA-N 1 2 232.327 3.580 10 30 BHEELO Cc1cc([C@@H](C#N)[NH+]2CCCCCC2)c(C)s1 ZINC000049688014 178220003 /nfs/dbraw/zinc/22/00/03/178220003.db2.gz TVVPSDGJBFKEMG-CQSZACIVSA-N 1 2 248.395 3.806 10 30 BHEELO Cc1cc([C@H](C#N)[NH+]2CCCCCC2)c(C)s1 ZINC000049688015 178244621 /nfs/dbraw/zinc/24/46/21/178244621.db2.gz TVVPSDGJBFKEMG-AWEZNQCLSA-N 1 2 248.395 3.806 10 30 BHEELO CCC(C=O)(CC)C[N@@H+](C)c1ccc(C)cc1C ZINC000051178819 168310928 /nfs/dbraw/zinc/31/09/28/168310928.db2.gz QGRPTMDBPUECTR-UHFFFAOYSA-N 1 2 247.382 3.745 10 30 BHEELO CCC(C=O)(CC)C[N@H+](C)c1ccc(C)cc1C ZINC000051178819 168310926 /nfs/dbraw/zinc/31/09/26/168310926.db2.gz QGRPTMDBPUECTR-UHFFFAOYSA-N 1 2 247.382 3.745 10 30 BHEELO CCC1(CC)CSC(Nc2cccc(C)c2)=[NH+]1 ZINC000053046172 168463482 /nfs/dbraw/zinc/46/34/82/168463482.db2.gz BOAJCFWATRAWDZ-UHFFFAOYSA-N 1 2 248.395 3.878 10 30 BHEELO N#C[C@H]1CCCC[C@H]1[NH2+]Cc1ccccc1Cl ZINC000054823481 344457614 /nfs/dbraw/zinc/45/76/14/344457614.db2.gz PNSNYCRWQBTMPP-BXUZGUMPSA-N 1 2 248.757 3.512 10 30 BHEELO N#C[C@H]1CCCC[C@@H]1[NH2+]Cc1ccccc1Cl ZINC000054823482 344457667 /nfs/dbraw/zinc/45/76/67/344457667.db2.gz PNSNYCRWQBTMPP-RISCZKNCSA-N 1 2 248.757 3.512 10 30 BHEELO N#C[C@@H]1CCCC[C@H]1[NH2+]Cc1ccccc1Cl ZINC000054823483 344457734 /nfs/dbraw/zinc/45/77/34/344457734.db2.gz PNSNYCRWQBTMPP-SMDDNHRTSA-N 1 2 248.757 3.512 10 30 BHEELO N#C[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccccc1Cl ZINC000054823484 344457489 /nfs/dbraw/zinc/45/74/89/344457489.db2.gz PNSNYCRWQBTMPP-FZMZJTMJSA-N 1 2 248.757 3.512 10 30 BHEELO C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1ccccc1Cl ZINC000054826896 384741903 /nfs/dbraw/zinc/74/19/03/384741903.db2.gz FPSBZRIOSXABJO-MISXGVKJSA-N 1 2 248.757 3.683 10 30 BHEELO C[C@H]([NH2+][C@H]1CCC[C@@H]1C#N)c1ccccc1Cl ZINC000054826901 384744465 /nfs/dbraw/zinc/74/44/65/384744465.db2.gz FPSBZRIOSXABJO-WDMOLILDSA-N 1 2 248.757 3.683 10 30 BHEELO CCCCCCC[C@@H](C#N)[NH+]1CCCCC1 ZINC000059526466 168656637 /nfs/dbraw/zinc/65/66/37/168656637.db2.gz YODDKQIHQNJTNK-AWEZNQCLSA-N 1 2 222.376 3.725 10 30 BHEELO [NH2+]=C(Nc1cccc(Cl)c1F)c1ccccc1 ZINC000062989459 349503027 /nfs/dbraw/zinc/50/30/27/349503027.db2.gz GCUFWRGWEBTVDL-UHFFFAOYSA-N 1 2 248.688 3.516 10 30 BHEELO [NH2+]=C(Nc1c(F)cccc1F)C1CCCCC1 ZINC000062989474 181182175 /nfs/dbraw/zinc/18/21/75/181182175.db2.gz SIYMVSXIZUJFBJ-UHFFFAOYSA-N 1 2 238.281 3.534 10 30 BHEELO N#Cc1ccc(Nc2ccc3c(c2)CCC[NH2+]3)cc1 ZINC000071215002 181126934 /nfs/dbraw/zinc/12/69/34/181126934.db2.gz GQYAMRTUVMDWSP-UHFFFAOYSA-N 1 2 249.317 3.660 10 30 BHEELO C=C(C)CCc1ccccc1-c1[nH]cc[nH+]1 ZINC000089202689 383944830 /nfs/dbraw/zinc/94/48/30/383944830.db2.gz POTSWMQQEGXRLV-UHFFFAOYSA-N 1 2 212.296 3.585 10 30 BHEELO CCCCCCCCCCC/C(N)=[NH+]\O ZINC000095810840 350660885 /nfs/dbraw/zinc/66/08/85/350660885.db2.gz KVACUYQANHDHQF-UHFFFAOYSA-N 1 2 214.353 3.654 10 30 BHEELO CCC/C=C\C=[NH+]\c1ccccc1C(=O)OC ZINC000100407827 187458564 /nfs/dbraw/zinc/45/85/64/187458564.db2.gz IGAVEPCBGZDTJY-JWSRNPNGSA-N 1 2 231.295 3.532 10 30 BHEELO CCC/C=C/C=[NH+]/c1ccccc1C(=O)OC ZINC000100407829 384640130 /nfs/dbraw/zinc/64/01/30/384640130.db2.gz IGAVEPCBGZDTJY-DVVLCRQDSA-N 1 2 231.295 3.532 10 30 BHEELO CCCCCCC[C@@H](C#N)[NH2+]C1CCCC1 ZINC000103310479 520066064 /nfs/dbraw/zinc/06/60/64/520066064.db2.gz RXAROJRVTDJKQQ-AWEZNQCLSA-N 1 2 222.376 3.771 10 30 BHEELO CCCCCCCCNc1cccc[nH+]1 ZINC000107789701 520038929 /nfs/dbraw/zinc/03/89/29/520038929.db2.gz PDYALOHYMSTKLG-UHFFFAOYSA-N 1 2 206.333 3.854 10 30 BHEELO Cc1cc(-c2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000139868022 345242856 /nfs/dbraw/zinc/24/28/56/345242856.db2.gz DUJMAOVDRZOHGE-UHFFFAOYSA-N 1 2 234.302 3.806 10 30 BHEELO C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)c1ccccc1Cl ZINC000148782656 386953553 /nfs/dbraw/zinc/95/35/53/386953553.db2.gz FPSBZRIOSXABJO-COPLHBTASA-N 1 2 248.757 3.683 10 30 BHEELO C[C@H]([NH2+][C@H]1CCC[C@H]1C#N)c1ccccc1Cl ZINC000148782852 386955594 /nfs/dbraw/zinc/95/55/94/386955594.db2.gz FPSBZRIOSXABJO-MJVIPROJSA-N 1 2 248.757 3.683 10 30 BHEELO Cc1ccc(Nc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000156535330 371442513 /nfs/dbraw/zinc/44/25/13/371442513.db2.gz SHJITXHCJSZOTC-UHFFFAOYSA-N 1 2 237.306 3.622 10 30 BHEELO Cc1cccc(Nc2cc(C)[nH+]c(C)c2C#N)c1 ZINC000157380433 388832634 /nfs/dbraw/zinc/83/26/34/388832634.db2.gz CQCLWVQUBLMSLZ-UHFFFAOYSA-N 1 2 237.306 3.622 10 30 BHEELO C=CCCCCCSCc1[nH+]ccn1CC ZINC000192541296 357843534 /nfs/dbraw/zinc/84/35/34/357843534.db2.gz LZYJHPHBNDXRHC-UHFFFAOYSA-N 1 2 238.400 3.883 10 30 BHEELO Cc1c(/C=[NH+]/C2CCCCC2)cccc1[N+](=O)[O-] ZINC000196505000 347913404 /nfs/dbraw/zinc/91/34/04/347913404.db2.gz YNODWVIPHPOUNK-XNTDXEJSSA-N 1 2 246.310 3.655 10 30 BHEELO Cc1ccc([N+](=O)[O-])cc1/C=[NH+]/C1CCCCC1 ZINC000196505019 347508306 /nfs/dbraw/zinc/50/83/06/347508306.db2.gz OHHYMCQRRSJJJI-XNTDXEJSSA-N 1 2 246.310 3.655 10 30 BHEELO Cc1[nH+]c2ccc(C)cc2n1-c1ccc(C#N)cc1 ZINC000197927688 411292080 /nfs/dbraw/zinc/29/20/80/411292080.db2.gz DUCZWKWZWMTGQJ-UHFFFAOYSA-N 1 2 247.301 3.514 10 30 BHEELO CCC/C=C/C=[NH+]c1ccccc1C(=O)OC ZINC000256797443 345766878 /nfs/dbraw/zinc/76/68/78/345766878.db2.gz IGAVEPCBGZDTJY-WDDQBVTESA-N 1 2 231.295 3.532 10 30 BHEELO CCC/C=C\C=[NH+]c1ccccc1C(=O)OC ZINC000257351972 351045654 /nfs/dbraw/zinc/04/56/54/351045654.db2.gz IGAVEPCBGZDTJY-MBCYWTQPSA-N 1 2 231.295 3.532 10 30 BHEELO C=C(C)C[C@@H]([NH3+])c1cc(Cl)c(O)c(Cl)c1 ZINC000575438870 387119904 /nfs/dbraw/zinc/11/99/04/387119904.db2.gz DPIOECRAQAONJZ-SNVBAGLBSA-N 1 2 246.137 3.665 10 30 BHEELO C=CCC[C@@H]([NH3+])c1cc(Cl)c(O)c(Cl)c1 ZINC000575439406 387123628 /nfs/dbraw/zinc/12/36/28/387123628.db2.gz JFWFUWVCVIVXTH-SNVBAGLBSA-N 1 2 246.137 3.665 10 30 BHEELO C=C(C)C[C@H]([NH3+])c1cc(Cl)c(O)c(Cl)c1 ZINC000575439528 387123338 /nfs/dbraw/zinc/12/33/38/387123338.db2.gz DPIOECRAQAONJZ-JTQLQIEISA-N 1 2 246.137 3.665 10 30 BHEELO C=CCC[C@H]([NH3+])c1cc(Cl)c(O)c(Cl)c1 ZINC000575440123 388631196 /nfs/dbraw/zinc/63/11/96/388631196.db2.gz JFWFUWVCVIVXTH-JTQLQIEISA-N 1 2 246.137 3.665 10 30 BHEELO C/[NH+]=C1\c2ccccc2CSc2ccccc21 ZINC000584605166 358263839 /nfs/dbraw/zinc/26/38/39/358263839.db2.gz CXBVYLUUBVWLKO-FOCLMDBBSA-N 1 2 239.343 3.760 10 30 BHEELO C/[NH+]=C1/c2ccccc2CSc2ccccc21 ZINC000584605170 358263697 /nfs/dbraw/zinc/26/36/97/358263697.db2.gz CXBVYLUUBVWLKO-NXVVXOECSA-N 1 2 239.343 3.760 10 30 BHEELO C=CC/[NH+]=C(\C)c1cccc(C(F)(F)F)c1 ZINC000584607118 358267406 /nfs/dbraw/zinc/26/74/06/358267406.db2.gz GSPOWTJLBNTGHP-CXUHLZMHSA-N 1 2 227.229 3.700 10 30 BHEELO