smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[PH+](CCCCC)CCCCC ZINC000002560601 342724192 /nfs/dbraw/zinc/72/41/92/342724192.db2.gz IWPNEBZUNGZQQQ-UHFFFAOYSA-N 1 0 244.403 6.039 10 0 BKAERO CC[NH2+]C/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000013827388 170107966 /nfs/dbraw/zinc/10/79/66/170107966.db2.gz VWTDBMUDAJQLRG-IUBLYSDUSA-N 1 0 249.442 5.015 10 0 BKAERO CCCCCC[C@@H](C)[NH2+][C@@H](C)CCCC(C)C ZINC000020520289 168675051 /nfs/dbraw/zinc/67/50/51/168675051.db2.gz HKBZYILIONKQSM-CVEARBPZSA-N 1 0 241.463 5.150 10 0 BKAERO CCCC(CCC)[NH2+]CCCCCCC(C)C ZINC000021063016 168581217 /nfs/dbraw/zinc/58/12/17/168581217.db2.gz SRXYLAPQLLQHBT-UHFFFAOYSA-N 1 0 241.463 5.151 10 0 BKAERO CC[C@@H](C)[NH2+]C1CCCCCCCCCCC1 ZINC000021503688 170750559 /nfs/dbraw/zinc/75/05/59/170750559.db2.gz KXFCSBJUWPBVRL-OAHLLOKOSA-N 1 0 239.447 5.048 10 0 BKAERO CC[C@H](C)[NH2+]C1CCCCCCCCCCC1 ZINC000021503690 171338913 /nfs/dbraw/zinc/33/89/13/171338913.db2.gz KXFCSBJUWPBVRL-HNNXBMFYSA-N 1 0 239.447 5.048 10 0 BKAERO CCCCC[C@H]([NH2+]C)c1ccc([C@@H](C)CC)cc1 ZINC000035469040 168745549 /nfs/dbraw/zinc/74/55/49/168745549.db2.gz RBNINZCCAYEYTP-YOEHRIQHSA-N 1 0 247.426 5.041 10 0 BKAERO CCCCCC(CCCCC)[NH2+]C(CC)CC ZINC000037186988 168644323 /nfs/dbraw/zinc/64/43/23/168644323.db2.gz NASSHZUQWJZOCN-UHFFFAOYSA-N 1 0 241.463 5.294 10 0 BKAERO CCCCC[C@H]([NH2+]C(CC)CC)c1ccccc1 ZINC000037186993 168745148 /nfs/dbraw/zinc/74/51/48/168745148.db2.gz PLRYLOAQGKFQHQ-KRWDZBQOSA-N 1 0 247.426 5.086 10 0 BKAERO CC(C)(C)[PH+]([C@@H]1C[C@H]2CC[C@@H]1C2)C(C)(C)C ZINC000090372336 166688102 /nfs/dbraw/zinc/68/81/02/166688102.db2.gz KLQDTSDJWQAGBD-YNEHKIRRSA-N 1 0 240.371 5.254 10 0 BKAERO CC(C)(C)[PH+]([C@H]1C[C@H]2CC[C@@H]1C2)C(C)(C)C ZINC000090372337 166688957 /nfs/dbraw/zinc/68/89/57/166688957.db2.gz KLQDTSDJWQAGBD-XQQFMLRXSA-N 1 0 240.371 5.254 10 0 BKAERO CCCC[C@H](CC)C[C@@H]([NH2+]CCC)C(C)(C)C ZINC000103936476 169000060 /nfs/dbraw/zinc/00/00/60/169000060.db2.gz ONXNRLKUFMJKIA-LSDHHAIUSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@@H](CC)C[C@@H](CCC(C)C)[NH2+]CC ZINC000103936487 168959008 /nfs/dbraw/zinc/95/90/08/168959008.db2.gz MITOQLUUDZZPLL-HZPDHXFCSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@H](CC)C[C@@H](CCC(C)C)[NH2+]CC ZINC000103936489 169000017 /nfs/dbraw/zinc/00/00/17/169000017.db2.gz MITOQLUUDZZPLL-JKSUJKDBSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@H](CC)C[C@H](CCC(C)C)[NH2+]CC ZINC000103936495 169000219 /nfs/dbraw/zinc/00/02/19/169000219.db2.gz MITOQLUUDZZPLL-HOTGVXAUSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@H](CC)CC[C@@H]([NH2+]CC)C(C)(C)C ZINC000103952542 168998027 /nfs/dbraw/zinc/99/80/27/168998027.db2.gz KYOUMUJODAXZAV-LSDHHAIUSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@H]([NH2+][C@@H](CC)CCC)c1ccccc1 ZINC000103978795 169012921 /nfs/dbraw/zinc/01/29/21/169012921.db2.gz HNFQQAOBYQRDFQ-IRXDYDNUSA-N 1 0 247.426 5.086 10 0 BKAERO CCCC[C@H]([NH2+][C@H](CC)CCC)c1ccccc1 ZINC000103978805 169013443 /nfs/dbraw/zinc/01/34/43/169013443.db2.gz HNFQQAOBYQRDFQ-SJORKVTESA-N 1 0 247.426 5.086 10 0 BKAERO CCCC[C@@H]([NH2+][C@H](CC)CCC)c1ccccc1 ZINC000103978809 168973439 /nfs/dbraw/zinc/97/34/39/168973439.db2.gz HNFQQAOBYQRDFQ-IAGOWNOFSA-N 1 0 247.426 5.086 10 0 BKAERO CCCC[C@H](CC)C[C@H](CCC)C[NH2+]C(C)C ZINC000103996203 169000252 /nfs/dbraw/zinc/00/02/52/169000252.db2.gz BYIJPTFPLLNDDL-HOTGVXAUSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@](CC)(C[NH2+]CC)C[C@@H](C)CCC ZINC000104002373 169015123 /nfs/dbraw/zinc/01/51/23/169015123.db2.gz VELPYCFFWRYOTF-HOTGVXAUSA-N 1 0 241.463 5.009 10 0 BKAERO CCCC[C@](CC)(C[NH2+]CC)C[C@H](C)CCC ZINC000104002379 169015110 /nfs/dbraw/zinc/01/51/10/169015110.db2.gz VELPYCFFWRYOTF-CVEARBPZSA-N 1 0 241.463 5.009 10 0 BKAERO CCCC[C@](CC)(CCC(C)(C)C)C[NH2+]CC ZINC000104003586 169014665 /nfs/dbraw/zinc/01/46/65/169014665.db2.gz OKCKBQXEOPGJDC-MRXNPFEDSA-N 1 0 241.463 5.009 10 0 BKAERO CCCC[C@](CC)(C[NH2+]C(C)C)C[C@@H](C)CC ZINC000104009101 169015352 /nfs/dbraw/zinc/01/53/52/169015352.db2.gz ZSHJKUXBFCTSRG-HOTGVXAUSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@](CC)(C[NH2+]C(C)C)C[C@H](C)CC ZINC000104009110 169015208 /nfs/dbraw/zinc/01/52/08/169015208.db2.gz ZSHJKUXBFCTSRG-CVEARBPZSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@@](CC)(C[NH2+]C(C)C)C[C@H](C)CC ZINC000104009114 168977031 /nfs/dbraw/zinc/97/70/31/168977031.db2.gz ZSHJKUXBFCTSRG-HZPDHXFCSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@H](CC)C[C@@](C)(CCC)C[NH2+]CC ZINC000104010681 169000192 /nfs/dbraw/zinc/00/01/92/169000192.db2.gz PVNFEFZTAHRQSX-JKSUJKDBSA-N 1 0 241.463 5.009 10 0 BKAERO CCCC[C@H](CC)C[C@](C)(CCC)C[NH2+]CC ZINC000104010690 169000349 /nfs/dbraw/zinc/00/03/49/169000349.db2.gz PVNFEFZTAHRQSX-HOTGVXAUSA-N 1 0 241.463 5.009 10 0 BKAERO CCCC[C@@H](CC)CC[C@@H](CCC)[NH2+]CCC ZINC000104148560 168955342 /nfs/dbraw/zinc/95/53/42/168955342.db2.gz YBLHFVYNFSSMRT-HZPDHXFCSA-N 1 0 241.463 5.151 10 0 BKAERO CCCCCC[C@H](C[NH2+]C(C)(C)C)CC(C)C ZINC000110183951 168679148 /nfs/dbraw/zinc/67/91/48/168679148.db2.gz RTCGBCRHWDXWNI-HNNXBMFYSA-N 1 0 241.463 5.007 10 0 BKAERO CCCCCC[C@@H](C[NH2+]C(C)(C)C)CC(C)C ZINC000110183954 168676236 /nfs/dbraw/zinc/67/62/36/168676236.db2.gz RTCGBCRHWDXWNI-OAHLLOKOSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@@H](CC)C[C@@H](CC)[C@@H](C)[NH2+]CCC ZINC000110517866 168958607 /nfs/dbraw/zinc/95/86/07/168958607.db2.gz VQPZWPRHVHPTPP-BZUAXINKSA-N 1 0 241.463 5.007 10 0 BKAERO CCCC[C@@H](CC)C[C@H](CC)[C@@H](C)[NH2+]CCC ZINC000110517871 168958704 /nfs/dbraw/zinc/95/87/04/168958704.db2.gz VQPZWPRHVHPTPP-OAGGEKHMSA-N 1 0 241.463 5.007 10 0 BKAERO CC(C)(C)[PH+]([C@@H]1C[C@@H]2CC[C@H]1C2)C(C)(C)C ZINC000223686989 350284292 /nfs/dbraw/zinc/28/42/92/350284292.db2.gz KLQDTSDJWQAGBD-FRRDWIJNSA-N 1 0 240.371 5.254 10 0 BKAERO CC(C)(C)[PH+]([C@H]1C[C@@H]2CC[C@H]1C2)C(C)(C)C ZINC000223687039 350284011 /nfs/dbraw/zinc/28/40/11/350284011.db2.gz KLQDTSDJWQAGBD-AGIUHOORSA-N 1 0 240.371 5.254 10 0 BKAERO CC(C)[C@@H]1CC[C@@H](C(C)C)[PH+]1C1=CCC=C1 ZINC000504106238 528705460 /nfs/dbraw/zinc/70/54/60/528705460.db2.gz RMRMQAGQUOLETM-GJZGRUSLSA-N 1 0 236.339 5.155 10 0 BKAERO CC(C)[C@H]1CC[C@H](C(C)C)[PH+]1C1=CCC=C1 ZINC000504106240 527815101 /nfs/dbraw/zinc/81/51/01/527815101.db2.gz RMRMQAGQUOLETM-HUUCEWRRSA-N 1 0 236.339 5.155 10 0 BKAERO C#[N+]c1c(Cl)cc(Cl)cc1-c1ccccc1 ZINC000584630583 358300016 /nfs/dbraw/zinc/30/00/16/358300016.db2.gz BZHJTTACIPSZGH-UHFFFAOYSA-N 1 0 248.112 5.211 10 0 BKAERO