smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH+]=C(Nc2cccc3ccccc32)S1 ZINC000000478369 176323296 /nfs/dbraw/zinc/32/32/96/176323296.db2.gz QXBHTSCSNCJFDH-SNVBAGLBSA-N 1 2 242.347 3.552 50 30 BHEALO C=C(C)Cn1c2ccccc2[nH+]c1C(C)C ZINC000000509979 346943248 /nfs/dbraw/zinc/94/32/48/346943248.db2.gz YCZDBGAMZLESGI-UHFFFAOYSA-N 1 2 214.312 3.736 50 30 BHEALO C=C(C)Cn1c(CC(C)C)[nH+]c2ccccc21 ZINC000000572579 347054383 /nfs/dbraw/zinc/05/43/83/347054383.db2.gz ROHWRTSZRCYCIV-UHFFFAOYSA-N 1 2 228.339 3.811 50 30 BHEALO C=CCn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000572589 386607474 /nfs/dbraw/zinc/60/74/74/386607474.db2.gz VBWWTSFJJGQXRB-UHFFFAOYSA-N 1 2 228.339 3.811 50 30 BHEALO Oc1cccc(/[NH+]=C/C=C/c2ccccc2)c1 ZINC000002172567 183288370 /nfs/dbraw/zinc/28/83/70/183288370.db2.gz LAMWJTQGOKUQKO-FEPROMLASA-N 1 2 223.275 3.808 50 30 BHEALO CC(C)=CCC[C@H](C)/[NH+]=C/c1ccccc1O ZINC000002475149 491125874 /nfs/dbraw/zinc/12/58/74/491125874.db2.gz VFWXIRLREKUQMU-XDUBLRSXSA-N 1 2 231.339 3.946 50 30 BHEALO CN(/[NH+]=C/C=C/c1ccccc1)c1ccccc1 ZINC000003080581 172292348 /nfs/dbraw/zinc/29/23/48/172292348.db2.gz ZSBHGKJZMOSKGW-LDRANXPESA-N 1 2 236.318 3.822 50 30 BHEALO CC(C)c1ccccc1NC1=[NH+]CCCS1 ZINC000003268194 342731824 /nfs/dbraw/zinc/73/18/24/342731824.db2.gz ACBUMAWXOCNMGY-UHFFFAOYSA-N 1 2 234.368 3.524 50 30 BHEALO CC(C)c1ccc(NC2=[NH+]C[C@@H](C)S2)cc1 ZINC000012504602 342852723 /nfs/dbraw/zinc/85/27/23/342852723.db2.gz IYNRNHQPHMUBKD-SNVBAGLBSA-N 1 2 234.368 3.522 50 30 BHEALO CC(C)c1ccc(NC2=[NH+]C[C@H](C)S2)cc1 ZINC000012504603 342852729 /nfs/dbraw/zinc/85/27/29/342852729.db2.gz IYNRNHQPHMUBKD-JTQLQIEISA-N 1 2 234.368 3.522 50 30 BHEALO C/C(=[NH+]/C1CCCCC1)c1ccccc1O ZINC000013099309 323235714 /nfs/dbraw/zinc/23/57/14/323235714.db2.gz ZCCKPCBSASQBNL-PTNGSMBKSA-N 1 2 217.312 3.534 50 30 in-vitro BHEALO CCCCCC/[NH+]=C(\C)c1ccccc1O ZINC000013123129 188341973 /nfs/dbraw/zinc/34/19/73/188341973.db2.gz VUZZBRFYYSTUHS-NTCAYCPXSA-N 1 2 219.328 3.782 50 30 BHEALO CC[C@@H]1CSC(Nc2c(C)cc(C)cc2C)=[NH+]1 ZINC000013467645 171113996 /nfs/dbraw/zinc/11/39/96/171113996.db2.gz SOVRSTPUQDXNIB-GFCCVEGCSA-N 1 2 248.395 3.714 50 30 BHEALO CC[C@H]1CSC(Nc2c(C)cc(C)cc2C)=[NH+]1 ZINC000013467647 384358529 /nfs/dbraw/zinc/35/85/29/384358529.db2.gz SOVRSTPUQDXNIB-LBPRGKRZSA-N 1 2 248.395 3.714 50 30 BHEALO CC(C)c1ccc(NC2=[NH+]C(C)(C)CS2)cc1 ZINC000013467685 384359538 /nfs/dbraw/zinc/35/95/38/384359538.db2.gz HMKGORSMXKBIFW-UHFFFAOYSA-N 1 2 248.395 3.913 50 30 BHEALO C=C(C)Cn1c(CCCC)[nH+]c2ccccc21 ZINC000015821308 355884360 /nfs/dbraw/zinc/88/43/60/355884360.db2.gz YNRVMEUJDSSUEN-UHFFFAOYSA-N 1 2 228.339 3.955 50 30 BHEALO C=CCn1c2ccccc2[nH+]c1CCCC ZINC000015822054 355884135 /nfs/dbraw/zinc/88/41/35/355884135.db2.gz DRNNVBPNKHISQM-UHFFFAOYSA-N 1 2 214.312 3.565 50 30 BHEALO Cc1cc2[nH+]cn(-c3ccccc3C#N)c2cc1C ZINC000020077394 178304604 /nfs/dbraw/zinc/30/46/04/178304604.db2.gz RXBVDMWMMTYQDB-UHFFFAOYSA-N 1 2 247.301 3.514 50 30 BHEALO Oc1ccccc1/C=[NH+]/C1CCCCCC1 ZINC000051315035 183299872 /nfs/dbraw/zinc/29/98/72/183299872.db2.gz KYNHLFPSFFHTER-RVDMUPIBSA-N 1 2 217.312 3.534 50 30 BHEALO Oc1ccccc1/C=[NH+]/CCC1=CCCCC1 ZINC000051315037 183300084 /nfs/dbraw/zinc/30/00/84/183300084.db2.gz UQLMSYGTWFBSMS-FOWTUZBSSA-N 1 2 229.323 3.702 50 30 BHEALO N#Cc1cccc(-c2[nH+]ccn2C2CCCC2)c1 ZINC000067446618 188129901 /nfs/dbraw/zinc/12/99/01/188129901.db2.gz LGJKFHMKBKUNTQ-UHFFFAOYSA-N 1 2 237.306 3.537 50 30 BHEALO C=CCc1cc(-c2[nH]cc[nH+]2)ccc1OC(C)C ZINC000067770268 398020529 /nfs/dbraw/zinc/02/05/29/398020529.db2.gz ISKRXQFIRFSHSH-UHFFFAOYSA-N 1 2 242.322 3.592 50 30 BHEALO C=CCCCCCCCC[C@H]1OCC[N@@H+]1CC ZINC000071784145 353269931 /nfs/dbraw/zinc/26/99/31/353269931.db2.gz JAVMQJKTKNYVDO-OAHLLOKOSA-N 1 2 239.403 3.971 50 30 BHEALO C=CCCCCCCCC[C@H]1OCC[N@H+]1CC ZINC000071784145 353269928 /nfs/dbraw/zinc/26/99/28/353269928.db2.gz JAVMQJKTKNYVDO-OAHLLOKOSA-N 1 2 239.403 3.971 50 30 BHEALO C=CCCCCCCCC[C@@H]1OCC[N@@H+]1CC ZINC000071784146 353270269 /nfs/dbraw/zinc/27/02/69/353270269.db2.gz JAVMQJKTKNYVDO-HNNXBMFYSA-N 1 2 239.403 3.971 50 30 BHEALO C=CCCCCCCCC[C@@H]1OCC[N@H+]1CC ZINC000071784146 353270264 /nfs/dbraw/zinc/27/02/64/353270264.db2.gz JAVMQJKTKNYVDO-HNNXBMFYSA-N 1 2 239.403 3.971 50 30 BHEALO CC1(C)CCC[C@@H]1[N@@H+](CC#N)Cc1ccccc1 ZINC000075105240 356836621 /nfs/dbraw/zinc/83/66/21/356836621.db2.gz FHZFDRICOOJSLL-HNNXBMFYSA-N 1 2 242.366 3.591 50 30 BHEALO CC1(C)CCC[C@@H]1[N@H+](CC#N)Cc1ccccc1 ZINC000075105240 356836620 /nfs/dbraw/zinc/83/66/20/356836620.db2.gz FHZFDRICOOJSLL-HNNXBMFYSA-N 1 2 242.366 3.591 50 30 BHEALO CC1(C)CCC[C@H]1[N@@H+](CC#N)Cc1ccccc1 ZINC000075105242 345841763 /nfs/dbraw/zinc/84/17/63/345841763.db2.gz FHZFDRICOOJSLL-OAHLLOKOSA-N 1 2 242.366 3.591 50 30 BHEALO CC1(C)CCC[C@H]1[N@H+](CC#N)Cc1ccccc1 ZINC000075105242 345841760 /nfs/dbraw/zinc/84/17/60/345841760.db2.gz FHZFDRICOOJSLL-OAHLLOKOSA-N 1 2 242.366 3.591 50 30 BHEALO COc1ccc(/C(C)=[NH+]/C2CCCCC2)c(O)c1 ZINC000075249220 356913549 /nfs/dbraw/zinc/91/35/49/356913549.db2.gz JISCKRINAFDHJW-LFIBNONCSA-N 1 2 247.338 3.543 50 30 BHEALO CCCCCCCC/[NH+]=C/c1ccccn1 ZINC000097944276 519971837 /nfs/dbraw/zinc/97/18/37/519971837.db2.gz XTOAVCKZNAHVEP-FYWRMAATSA-N 1 2 218.344 3.861 50 30 BHEALO CC(C)[NH+]=Cc1[nH]c(-c2ccccc2)nc1Cl ZINC000100086703 191062148 /nfs/dbraw/zinc/06/21/48/191062148.db2.gz QLMHASHQHUSZHA-OVCLIPMQSA-N 1 2 247.729 3.557 50 30 BHEALO CCC1C=C(C=[NH+]C2CCCCC2)C(=O)S1 ZINC000100287538 384189349 /nfs/dbraw/zinc/18/93/49/384189349.db2.gz YXMAXVKXWVMHSZ-NTEUORMPSA-N 1 2 237.368 3.768 50 30 BHEALO S=C1SCC=C1C=[NH+]C1CCCCC1 ZINC000100287540 488039189 /nfs/dbraw/zinc/03/91/89/488039189.db2.gz LEXVJHQINZUQCI-XYOKQWHBSA-N 1 2 225.382 3.788 50 30 BHEALO CC(C)(C)/[NH+]=C/c1c(O)ccc2ccccc21 ZINC000100360760 384636517 /nfs/dbraw/zinc/63/65/17/384636517.db2.gz BLDDXCOQKAJFQV-MHWRWJLKSA-N 1 2 227.307 3.763 50 30 BHEALO CC(C)=CCC[C@@H](C)/[NH+]=C/c1ccccc1O ZINC000100562517 191063379 /nfs/dbraw/zinc/06/33/79/191063379.db2.gz VFWXIRLREKUQMU-KWWJGWKXSA-N 1 2 231.339 3.946 50 30 BHEALO CC[N@H+](CC#N)CC[C@@H](C)CCC=C(C)C ZINC000170616037 388258130 /nfs/dbraw/zinc/25/81/30/388258130.db2.gz ZONRASOWZNDVNH-AWEZNQCLSA-N 1 2 222.376 3.604 50 30 BHEALO CC[N@@H+](CC#N)CC[C@@H](C)CCC=C(C)C ZINC000170616037 388258129 /nfs/dbraw/zinc/25/81/29/388258129.db2.gz ZONRASOWZNDVNH-AWEZNQCLSA-N 1 2 222.376 3.604 50 30 BHEALO CC[N@H+](CC#N)CC[C@H](C)CCC=C(C)C ZINC000170616038 388257935 /nfs/dbraw/zinc/25/79/35/388257935.db2.gz ZONRASOWZNDVNH-CQSZACIVSA-N 1 2 222.376 3.604 50 30 BHEALO CC[N@@H+](CC#N)CC[C@H](C)CCC=C(C)C ZINC000170616038 388257933 /nfs/dbraw/zinc/25/79/33/388257933.db2.gz ZONRASOWZNDVNH-CQSZACIVSA-N 1 2 222.376 3.604 50 30 BHEALO COc1ccc(/C(C)=[NH+]\C2CCCCC2)c(O)c1 ZINC000230138131 371859641 /nfs/dbraw/zinc/85/96/41/371859641.db2.gz JISCKRINAFDHJW-WJDWOHSUSA-N 1 2 247.338 3.543 50 30 BHEALO CCN1/C(=C\C=[NH+]c2ccccc2)SC[C@@H]1C ZINC000334157703 371507628 /nfs/dbraw/zinc/50/76/28/371507628.db2.gz MTUISFQTYCEEJH-GYFWGGMZSA-N 1 2 246.379 3.688 50 30 BHEALO CCN1/C(=C/C=[NH+]c2ccccc2)SC[C@@H]1C ZINC000334157705 371507516 /nfs/dbraw/zinc/50/75/16/371507516.db2.gz MTUISFQTYCEEJH-OVOCHWRYSA-N 1 2 246.379 3.688 50 30 BHEALO CCN1/C(=C/C=[NH+]c2ccccc2)SC[C@H]1C ZINC000334157706 371507635 /nfs/dbraw/zinc/50/76/35/371507635.db2.gz MTUISFQTYCEEJH-PBRJVPETSA-N 1 2 246.379 3.688 50 30 BHEALO CCN1/C(=C\C=[NH+]c2ccccc2)SC[C@H]1C ZINC000334157707 371507454 /nfs/dbraw/zinc/50/74/54/371507454.db2.gz MTUISFQTYCEEJH-YSJKDUBGSA-N 1 2 246.379 3.688 50 30 BHEALO