smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1CCC(NC(N)[NH3+])CC1 ZINC000205437508 347445415 /nfs/dbraw/zinc/44/54/15/347445415.db2.gz UMZYKRHOIVOVHG-UHFFFAOYSA-N 1 2 244.339 0.177 2 0 BCAFLO NC([NH3+])(O)c1c2nsnc2ccc1Cl ZINC000205477469 348529997 /nfs/dbraw/zinc/52/99/97/348529997.db2.gz XNZFDZPHEHXBOA-UHFFFAOYSA-N 1 2 230.680 0.365 2 0 BCAFLO CCCn1c[nH+]c(C[C@H](OCC[NH3+])C(=O)[O-])c1 ZINC000045387306 188297502 /nfs/dbraw/zinc/29/75/02/188297502.db2.gz JAMWMFGAEKLEEJ-JTQLQIEISA-N 1 2 241.291 0.264 1 0 BCAFLO O=c1oc2ncccc2n1CC[NH+]1CCOCC1 ZINC000028261889 183012587 /nfs/dbraw/zinc/01/25/87/183012587.db2.gz WMBKNLQADCJVTB-UHFFFAOYSA-N 1 2 249.270 0.322 1 0 BCAFLO C[NH+]1CCN(C(=O)c2nc3c([nH]2)CCCC3)CC1 ZINC000168022264 173072841 /nfs/dbraw/zinc/07/28/41/173072841.db2.gz LAGYSANYLWEGTL-UHFFFAOYSA-N 1 2 248.330 0.676 1 0 BCAFLO COc1ccccc1Nc1nc(N)[nH+]c(N)c1N ZINC000001651354 175339610 /nfs/dbraw/zinc/33/96/10/175339610.db2.gz GYPPUNPCXFGRNB-UHFFFAOYSA-N 1 2 246.274 0.975 1 0 BCAFLO O[C@H]1CO[C@H]2C[C@@H](Nc3cccc[nH+]3)O[C@@H]12 ZINC000017254445 183246324 /nfs/dbraw/zinc/24/63/24/183246324.db2.gz BOLBUQFPGMKCEV-UUTMEEIUSA-N 1 2 222.244 0.368 1 0 BCAFLO CCC1=C(N)N=C2[NH+]=c3ccccc3=C2C1 ZINC000306121815 136225615 /nfs/dbraw/zinc/22/56/15/136225615.db2.gz LXNPYKBRAMKUPH-UHFFFAOYSA-N 1 2 211.268 0.853 2 0 BCAFLO NC(=O)c1c[nH+]c(NC2CCCC2)nc1N ZINC000084668350 181308612 /nfs/dbraw/zinc/30/86/12/181308612.db2.gz NNNGDGCCKKOXPR-UHFFFAOYSA-N 1 2 221.264 0.512 1 0 in-vitro BCAFLO NC(=O)c1nonc1C[NH+]1CCCCC1 ZINC000040861298 181313540 /nfs/dbraw/zinc/31/35/40/181313540.db2.gz GENXNCLHKUJAKB-UHFFFAOYSA-N 1 2 210.237 0.154 1 0 BCAFLO O[C@@H]1CO[C@H]2C[C@@H](Nc3cccc[nH+]3)O[C@@H]12 ZINC000001643635 183212341 /nfs/dbraw/zinc/21/23/41/183212341.db2.gz BOLBUQFPGMKCEV-IFFSRLJSSA-N 1 2 222.244 0.368 1 0 BCAFLO C[NH+]1CCN(C(=O)c2cn3ccncc3n2)CC1 ZINC000082157937 173072324 /nfs/dbraw/zinc/07/23/24/173072324.db2.gz DSJVFHQHWWBQAX-UHFFFAOYSA-N 1 2 245.286 0.117 1 0 BCAFLO CNC(=S)NCc1c[nH+]c2ccccn12 ZINC000045316381 173315818 /nfs/dbraw/zinc/31/58/18/173315818.db2.gz VLOLIFDXVNITOH-UHFFFAOYSA-N 1 2 220.301 0.928 1 0 BCAFLO OCCCCCn1c[nH+]c2c1NC=NC[C@H]2O ZINC000013807453 183049406 /nfs/dbraw/zinc/04/94/06/183049406.db2.gz HVFGWNIPZLNGQT-SECBINFHSA-N 1 2 238.291 0.533 1 0 BCAFLO O[C@H]1CO[C@@H]2C[C@@H](Nc3cccc[nH+]3)O[C@H]21 ZINC000017254442 183246276 /nfs/dbraw/zinc/24/62/76/183246276.db2.gz BOLBUQFPGMKCEV-OEIWMXHLSA-N 1 2 222.244 0.368 1 0 BCAFLO NC(=O)c1cccc2nc(C3([NH3+])CCC3)[nH]c21 ZINC000040380341 187262897 /nfs/dbraw/zinc/26/28/97/187262897.db2.gz LFVDZBQAIKNCKU-UHFFFAOYSA-N 1 2 230.271 1.000 1 0 BCAFLO [NH3+][C@@](O)(Cc1ccc(Br)cc1)NO ZINC000205412243 348512043 /nfs/dbraw/zinc/51/20/43/348512043.db2.gz ICJPBYUDWJMTBR-QMMMGPOBSA-N 1 2 247.092 0.575 2 0 BCAFLO OC[C@H]1O[C@@H](n2ccc3c[nH+]cnc32)C[C@@H]1O ZINC000096902882 183157936 /nfs/dbraw/zinc/15/79/36/183157936.db2.gz AEQRATFTZKRUBX-IVZWLZJFSA-N 1 2 235.243 0.072 1 0 BCAFLO O[C@@]12ON[C@H](c3ccccn3)[C@@H]1[NH+]1CCC2CC1 ZINC000000519462 183217941 /nfs/dbraw/zinc/21/79/41/183217941.db2.gz KLTSQZBRJBGNKN-AGIUHOORSA-N 1 2 247.298 0.440 1 0 BCAFLO CCOC(=O)C[C@H](C(=O)OCC)n1cc[nH+]c1 ZINC000029412219 170232460 /nfs/dbraw/zinc/23/24/60/170232460.db2.gz KIWTYXNPDAOSOB-SECBINFHSA-N 1 2 240.259 0.941 1 0 BCAFLO C[N@@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604792 173036440 /nfs/dbraw/zinc/03/64/40/173036440.db2.gz GOSOUIMLPYNXHR-SECBINFHSA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604792 173036441 /nfs/dbraw/zinc/03/64/41/173036441.db2.gz GOSOUIMLPYNXHR-SECBINFHSA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604792 173036443 /nfs/dbraw/zinc/03/64/43/173036443.db2.gz GOSOUIMLPYNXHR-SECBINFHSA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604792 173036445 /nfs/dbraw/zinc/03/64/45/173036445.db2.gz GOSOUIMLPYNXHR-SECBINFHSA-N 1 2 245.286 0.824 1 0 BCAFLO COC1=C(OC)/C(=C/Cn2cc[nH+]c2)OC1=O ZINC000103277342 174013508 /nfs/dbraw/zinc/01/35/08/174013508.db2.gz PUWIPRQFWPLARP-BAQGIRSFSA-N 1 2 236.227 0.828 1 0 BCAFLO CC1C(=O)[n+]2ccsc2N(CC2CC2)C1=O ZINC000028263228 176044753 /nfs/dbraw/zinc/04/47/53/176044753.db2.gz YLZGROFWBKUCRW-SSDOTTSWSA-N 1 2 237.304 0.988 1 0 BCAFLO C[C@@H]1C(=O)[n+]2ccsc2N(CC2CC2)C1=O ZINC000028263228 176044756 /nfs/dbraw/zinc/04/47/56/176044756.db2.gz YLZGROFWBKUCRW-SSDOTTSWSA-N 1 2 237.304 0.988 1 0 BCAFLO O=C1C=C2C[C@H]3[C@H]4C[C@]2(O1)[C@@H]1CC[C@H](O4)[N@@H+]31 ZINC000095913905 560056243 /nfs/dbraw/zinc/05/62/43/560056243.db2.gz ZRSYOIQDDLBASW-YXZBHFDYSA-N 1 2 219.240 0.574 1 0 biogenic,in-vitro BCAFLO O=C1C=C2C[C@H]3[C@H]4C[C@]2(O1)[C@@H]1CC[C@H](O4)[N@H+]31 ZINC000095913905 560056244 /nfs/dbraw/zinc/05/62/44/560056244.db2.gz ZRSYOIQDDLBASW-YXZBHFDYSA-N 1 2 219.240 0.574 1 0 biogenic,in-vitro BCAFLO Cc1cc2c[nH+]cnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000096902881 188322095 /nfs/dbraw/zinc/32/20/95/188322095.db2.gz WVMWRYGUFBVQSK-HBNTYKKESA-N 1 2 249.270 0.380 1 0 BCAFLO NC(=O)CC[C@@H]1[NH2+]Cc2ccccc2NC1=O ZINC000028956368 181227882 /nfs/dbraw/zinc/22/78/82/181227882.db2.gz FBYPIHJQFVPXQQ-JTQLQIEISA-N 1 2 233.271 0.362 1 0 BCAFLO C[N@@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604793 173059230 /nfs/dbraw/zinc/05/92/30/173059230.db2.gz GOSOUIMLPYNXHR-VIFPVBQESA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604793 173059231 /nfs/dbraw/zinc/05/92/31/173059231.db2.gz GOSOUIMLPYNXHR-VIFPVBQESA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604793 173059232 /nfs/dbraw/zinc/05/92/32/173059232.db2.gz GOSOUIMLPYNXHR-VIFPVBQESA-N 1 2 245.286 0.824 1 0 BCAFLO C[N@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604793 173059233 /nfs/dbraw/zinc/05/92/33/173059233.db2.gz GOSOUIMLPYNXHR-VIFPVBQESA-N 1 2 245.286 0.824 1 0 BCAFLO [NH3+][C@](O)(Cc1ccc(Br)cc1)NO ZINC000205412227 348511791 /nfs/dbraw/zinc/51/17/91/348511791.db2.gz ICJPBYUDWJMTBR-MRVPVSSYSA-N 1 2 247.092 0.575 2 0 BCAFLO NC(=[NH2+])NC(=O)c1cc(=O)c2cc(F)ccc2[nH]1 ZINC000029479647 181189687 /nfs/dbraw/zinc/18/96/87/181189687.db2.gz BXXJKUWYBGWGAQ-UHFFFAOYSA-N 1 2 248.217 0.703 1 0 BCAFLO CCOC(=O)[C@@H]([NH3+])Cc1c(C)onc1OCC ZINC000040466538 170253985 /nfs/dbraw/zinc/25/39/85/170253985.db2.gz IZOAXVQAWZRCGX-VIFPVBQESA-N 1 2 242.275 0.815 1 0 BCAFLO [NH2+]=C(NCc1cccnc1)c1cnccn1 ZINC000095593420 181198332 /nfs/dbraw/zinc/19/83/32/181198332.db2.gz NHWAVZZGKZBBKH-UHFFFAOYSA-N 1 2 213.244 0.987 1 0 BCAFLO O[C@@]12ON[C@@H](c3ccccn3)[C@@H]1[NH+]1CCC2CC1 ZINC000008556952 183217450 /nfs/dbraw/zinc/21/74/50/183217450.db2.gz KLTSQZBRJBGNKN-AVGNSLFASA-N 1 2 247.298 0.440 1 0 BCAFLO CCOC(=O)C[C@@H](C(=O)OCC)n1cc[nH+]c1 ZINC000029412216 170230529 /nfs/dbraw/zinc/23/05/29/170230529.db2.gz KIWTYXNPDAOSOB-VIFPVBQESA-N 1 2 240.259 0.941 1 0 BCAFLO CN1CC[N@H+](C)C12C=c1ccccc1=CC21CC1 ZINC000019319220 173072375 /nfs/dbraw/zinc/07/23/75/173072375.db2.gz GEBLDEVRXJPBQL-UHFFFAOYSA-N 1 2 240.350 0.615 1 0 BCAFLO CN1CC[N@@H+](C)C12C=c1ccccc1=CC21CC1 ZINC000019319220 173072377 /nfs/dbraw/zinc/07/23/77/173072377.db2.gz GEBLDEVRXJPBQL-UHFFFAOYSA-N 1 2 240.350 0.615 1 0 BCAFLO OCCCCCn1c[nH+]c2c1NC=NC[C@@H]2O ZINC000013807450 183049570 /nfs/dbraw/zinc/04/95/70/183049570.db2.gz HVFGWNIPZLNGQT-VIFPVBQESA-N 1 2 238.291 0.533 1 0 BCAFLO COc1cccc(Nc2nc(N)[nH+]c(N)c2N)c1 ZINC000001651355 175280945 /nfs/dbraw/zinc/28/09/45/175280945.db2.gz OUBICDONMHNYPR-UHFFFAOYSA-N 1 2 246.274 0.975 1 0 BCAFLO COc1cccc(Nc2[nH+]c(N)nc(N)c2N)c1 ZINC000001651355 175280947 /nfs/dbraw/zinc/28/09/47/175280947.db2.gz OUBICDONMHNYPR-UHFFFAOYSA-N 1 2 246.274 0.975 1 0 BCAFLO CC(=O)NC[C@H]([NH3+])C(=O)c1ccc(C)cc1 ZINC000036382796 188112913 /nfs/dbraw/zinc/11/29/13/188112913.db2.gz UMYYDQQBYIAHEF-NSHDSACASA-N 1 2 220.272 0.641 1 0 BCAFLO NC(=[NH2+])n1ncc(Cl)c(Cl)c1=O ZINC000017191772 181197266 /nfs/dbraw/zinc/19/72/66/181197266.db2.gz YAGCOWBYHDUDEG-UHFFFAOYSA-N 1 2 207.020 0.292 1 0 BCAFLO CCOC(=O)[C@H]([NH3+])Cc1c(C)onc1OCC ZINC000040466540 170274984 /nfs/dbraw/zinc/27/49/84/170274984.db2.gz IZOAXVQAWZRCGX-SECBINFHSA-N 1 2 242.275 0.815 1 0 BCAFLO Cc1c(Cc2c[nH+]c(C)nc2N)n[nH]c1CCO ZINC000029128849 180162571 /nfs/dbraw/zinc/16/25/71/180162571.db2.gz UAEXHGVNKSTARU-UHFFFAOYSA-N 1 2 247.302 0.524 1 0 BCAFLO Cc1c(CCO)n[nH]c1Cc1c[nH+]c(C)nc1N ZINC000029128849 180162573 /nfs/dbraw/zinc/16/25/73/180162573.db2.gz UAEXHGVNKSTARU-UHFFFAOYSA-N 1 2 247.302 0.524 1 0 BCAFLO CC(=O)NC1=[NH+]C[C@H](c2ccccc2)N1 ZINC000027714962 188110042 /nfs/dbraw/zinc/11/00/42/188110042.db2.gz OMRPSBQAZDZKIO-SNVBAGLBSA-N 1 2 203.245 0.823 1 0 BCAFLO OCCCCn1c[nH+]c2c1NC=NC[C@H]2O ZINC000013807448 188106293 /nfs/dbraw/zinc/10/62/93/188106293.db2.gz UPNSOYIVDGMGLC-MRVPVSSYSA-N 1 2 224.264 0.143 1 0 BCAFLO CNC(=O)NCCSCc1[nH]c[nH+]c1C ZINC000027554787 173290993 /nfs/dbraw/zinc/29/09/93/173290993.db2.gz FNNGFNABSUBQOZ-UHFFFAOYSA-N 1 2 228.321 0.880 1 0 BCAFLO CCOC(=O)C(C(=O)OCC)n1cc[nH+]c1 ZINC000029411289 170185680 /nfs/dbraw/zinc/18/56/80/170185680.db2.gz KOUPTMJUMXNUNQ-UHFFFAOYSA-N 1 2 226.232 0.550 1 0 BCAFLO CC1C(=O)[n+]2ccsc2N(CC2CC2)C1=O ZINC000028263222 177058430 /nfs/dbraw/zinc/05/84/30/177058430.db2.gz YLZGROFWBKUCRW-ZETCQYMHSA-N 1 2 237.304 0.988 1 0 BCAFLO C[C@H]1C(=O)[n+]2ccsc2N(CC2CC2)C1=O ZINC000028263222 177058431 /nfs/dbraw/zinc/05/84/31/177058431.db2.gz YLZGROFWBKUCRW-ZETCQYMHSA-N 1 2 237.304 0.988 1 0 BCAFLO