smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc2c(c1O)CCCC[C@@H]2C1=[NH+]CCN1 ZINC000027525130 183283710 /nfs/dbraw/zinc/28/37/10/183283710.db2.gz HEUCUWJXCKFAHV-NSHDSACASA-N 1 0 246.310 1.910 1 10 BDCFRO Oc1ccc2c(c1O)CC[C@H]2C1=[NH+]CCN1 ZINC000027524012 183282845 /nfs/dbraw/zinc/28/28/45/183282845.db2.gz POWMQXLZACJAFO-SECBINFHSA-N 1 0 218.256 1.129 1 10 BDCFRO COc1ccc2c(c1)C(N=NC(N)=[NH2+])C(=O)N2 ZINC000101490937 175201550 /nfs/dbraw/zinc/20/15/50/175201550.db2.gz AQGNCVVRLICTLW-CCEZHUSRSA-N 1 0 233.231 1.859 1 10 BDCFRO C[N@@H+]1C[C@@H]2ON=C(Cc3ccc(N)cc3)[C@@H]2C1 ZINC000169358344 173198678 /nfs/dbraw/zinc/19/86/78/173198678.db2.gz ZZLLYRQSLXFNKI-AAEUAGOBSA-N 1 0 231.299 1.128 1 10 BDCFRO Oc1ccc2c(c1O)CC[C@@H]2C1=[NH+]CCN1 ZINC000027524011 183283229 /nfs/dbraw/zinc/28/32/29/183283229.db2.gz POWMQXLZACJAFO-VIFPVBQESA-N 1 0 218.256 1.129 1 10 BDCFRO Oc1ccc2c(c1O)CCCC[C@H]2C1=[NH+]CCN1 ZINC000027525132 183283635 /nfs/dbraw/zinc/28/36/35/183283635.db2.gz HEUCUWJXCKFAHV-LLVKDONJSA-N 1 0 246.310 1.910 1 10 BDCFRO CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1F ZINC000027746324 167115533 /nfs/dbraw/zinc/11/55/33/167115533.db2.gz KEYFTYUBFSDBRW-VIFPVBQESA-N 1 0 229.251 1.268 1 10 BDCFRO CN(C)/[N+](O)=N/OCc1ccc([N+](=O)[O-])cc1 ZINC000096932941 172353683 /nfs/dbraw/zinc/35/36/83/172353683.db2.gz BTNWVRAGIWVUPG-RAXLEYEMSA-N 1 0 240.219 1.466 1 10 BDCFRO CC(C)[NH2+]C[C@@H](O)c1cc(O)c(O)c(F)c1 ZINC000027733416 167111615 /nfs/dbraw/zinc/11/16/15/167111615.db2.gz VFGKJSAOMSVJOX-SNVBAGLBSA-N 1 0 229.251 1.268 1 10 BDCFRO CC(C)[NH2+]C[C@H](O)c1cc(O)c(O)cc1F ZINC000027734193 167115630 /nfs/dbraw/zinc/11/56/30/167115630.db2.gz PRSQDAMLQJFCCA-NSHDSACASA-N 1 0 229.251 1.268 1 10 BDCFRO CC(C)[NH2+][C@@H]1CCc2c(ccc(O)c2O)C1 ZINC000027899350 167134760 /nfs/dbraw/zinc/13/47/60/167134760.db2.gz APBTYABCTLBTAV-SNVBAGLBSA-N 1 0 221.300 1.953 1 10 BDCFRO CC(=O)OC[O+]=NN(O)NC1CCCCC1 ZINC000013831438 187251319 /nfs/dbraw/zinc/25/13/19/187251319.db2.gz XQEGWVLDEICQCU-UHFFFAOYSA-N 1 0 231.252 1.238 1 10 BDCFRO Oc1cc2c(cc1O)[C@@H]1CCC[N@@H+]1CC2 ZINC000141077745 183263079 /nfs/dbraw/zinc/26/30/79/183263079.db2.gz VFSLZGHBVNIVCU-JTQLQIEISA-N 1 0 205.257 1.791 1 10 BDCFRO CC(C)[NH2+][C@@H]1CCc2cc(O)c(O)cc2[C@H]1O ZINC000011422449 167134956 /nfs/dbraw/zinc/13/49/56/167134956.db2.gz OCSSSNKRNYLNAI-ZWNOBZJWSA-N 1 0 237.299 1.444 1 10 BDCFRO CCCCC=C[N+](O)=N[C@H](C)[C@H](O)CO ZINC000001537115 560181961 /nfs/dbraw/zinc/18/19/61/560181961.db2.gz JKVDUVLJIHYDPA-OJSREMRVSA-N 1 0 216.281 1.395 1 10 biogenic,in-vitro BDCFRO Oc1cc2c(cc1O)[C@H]1CCC[N@@H+]1CC2 ZINC000169309106 183262225 /nfs/dbraw/zinc/26/22/25/183262225.db2.gz VFSLZGHBVNIVCU-SNVBAGLBSA-N 1 0 205.257 1.791 1 10 BDCFRO CC[C@H](C)[NH2+][C@@H]1Cc2ccc(O)c(O)c2C1 ZINC000029059242 171346902 /nfs/dbraw/zinc/34/69/02/171346902.db2.gz IDRKUIUOOPUGSL-WCBMZHEXSA-N 1 0 221.300 1.953 1 10 BDCFRO C[N+]1(C)CCN(c2ccc3c(c2)OCO3)CC1 ZINC000013470078 132321767 /nfs/dbraw/zinc/32/17/67/132321767.db2.gz ONOBBCHTJSRTCP-UHFFFAOYSA-N 1 0 235.307 1.312 1 10 BDCFRO CN(C(=O)C1(C(=O)C[N+]#N)CC1)c1ccccc1 ZINC000005836993 188102742 /nfs/dbraw/zinc/10/27/42/188102742.db2.gz CAEZADPXYXIKNG-UHFFFAOYSA-N 1 0 243.266 1.299 1 10 BDCFRO CC(C)[NH2+]C[C@H](O)c1cc(O)c(O)c(F)c1 ZINC000027733423 167114730 /nfs/dbraw/zinc/11/47/30/167114730.db2.gz VFGKJSAOMSVJOX-JTQLQIEISA-N 1 0 229.251 1.268 1 10 BDCFRO Nc1ccc(CNC2=[NH+]CCCC2)cc1 ZINC000002046782 560186369 /nfs/dbraw/zinc/18/63/69/560186369.db2.gz FWTCHDHYLQERRE-UHFFFAOYSA-N 1 0 203.289 1.941 1 10 in-vitro BDCFRO CC(C)[NH2+]C[C@@H](O)c1cc(O)c(O)cc1F ZINC000027734187 167111800 /nfs/dbraw/zinc/11/18/00/167111800.db2.gz PRSQDAMLQJFCCA-LLVKDONJSA-N 1 0 229.251 1.268 1 10 BDCFRO CC[NH2+]CCCCCCN(CC)N(O)N=O ZINC000027564043 170112082 /nfs/dbraw/zinc/11/20/82/170112082.db2.gz TXFPQPBZGAIPPW-OWBHPGMISA-N 1 0 232.328 1.745 1 10 BDCFRO O=c1cccc2n1C[C@H]1CCC[N@@H+]3CCC=C2[C@@H]13 ZINC000014711704 560224680 /nfs/dbraw/zinc/22/46/80/560224680.db2.gz POPJONPBVXYYED-IAQYHMDHSA-N 1 0 242.322 1.730 1 10 biogenic,in-vitro BDCFRO CC[C@H](C)[NH2+][C@H]1Cc2ccc(O)c(O)c2C1 ZINC000029059252 171348881 /nfs/dbraw/zinc/34/88/81/171348881.db2.gz IDRKUIUOOPUGSL-WPRPVWTQSA-N 1 0 221.300 1.953 1 10 BDCFRO O=c1cccc2n1C[C@@H]1CCC[N@@H+]3CCC=C2[C@H]13 ZINC000033830589 560088751 /nfs/dbraw/zinc/08/87/51/560088751.db2.gz POPJONPBVXYYED-NHYWBVRUSA-N 1 0 242.322 1.730 1 10 biogenic,in-vitro BDCFRO Oc1cc2c(cc1O)[C@H]1CCC[NH2+][C@@H]1CC2 ZINC000029469107 183263214 /nfs/dbraw/zinc/26/32/14/183263214.db2.gz IWFKJEVCXTYAFE-MWLCHTKSSA-N 1 0 219.284 1.880 1 10 BDCFRO N#[N+]CC(=O)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000005940902 183317972 /nfs/dbraw/zinc/31/79/72/183317972.db2.gz JSKFTTQKBUBZEA-NSHDSACASA-N 1 0 243.266 1.161 1 10 BDCFRO C[NH+](C)Cc1ccc2c(c1)NC(=O)[C@H]1CCCN21 ZINC000042966738 172501725 /nfs/dbraw/zinc/50/17/25/172501725.db2.gz GACYULOPBWQXQH-CYBMUJFWSA-N 1 0 245.326 1.669 1 10 BDCFRO COc1ccc(N2CC[N+](C)(C)CC2)cc1 ZINC000013470075 536707107 /nfs/dbraw/zinc/70/71/07/536707107.db2.gz XMRJIJYKYVLVTM-UHFFFAOYSA-N 1 0 221.324 1.592 1 10 BDCFRO CC(C)[NH2+][C@H]1CCc2c(ccc(O)c2O)C1 ZINC000027899352 167143174 /nfs/dbraw/zinc/14/31/74/167143174.db2.gz APBTYABCTLBTAV-JTQLQIEISA-N 1 0 221.300 1.953 1 10 BDCFRO Oc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]C3)cc1O ZINC000026268180 183277761 /nfs/dbraw/zinc/27/77/61/183277761.db2.gz ZVZVYRRINSMMFC-JMJZKYOTSA-N 1 0 219.284 1.953 1 10 BDCFRO CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1F ZINC000027746316 167110396 /nfs/dbraw/zinc/11/03/96/167110396.db2.gz KEYFTYUBFSDBRW-SECBINFHSA-N 1 0 229.251 1.268 1 10 BDCFRO C[NH+](C)Cc1ccc2c(c1)NC(=O)[C@@H]1CCCN21 ZINC000042966740 581099424 /nfs/dbraw/zinc/09/94/24/581099424.db2.gz GACYULOPBWQXQH-ZDUSSCGKSA-N 1 0 245.326 1.669 1 10 BDCFRO COc1cc2c(c(O)c1OC)C[N+](C)(C)CC2 ZINC000014724826 717110594 /nfs/dbraw/zinc/11/05/94/717110594.db2.gz BGUORVLJADIEOW-UHFFFAOYSA-O 1 0 238.307 1.542 1 10 BDCFRO CC(C)[NH2+][C@H]1CCc2cc(O)c(O)cc2C1 ZINC000027897611 167141680 /nfs/dbraw/zinc/14/16/80/167141680.db2.gz HKFYWPQGTIZSKD-NSHDSACASA-N 1 0 221.300 1.953 1 10 BDCFRO N#[N+]CC(=O)OCC1SCCCS1 ZINC000005541776 183317907 /nfs/dbraw/zinc/31/79/07/183317907.db2.gz SGXRLDWHYVZMPR-UHFFFAOYSA-N 1 0 218.303 1.026 1 10 BDCFRO CCN(CC)/[N+](O)=N\O[C@H]1CCCCO1 ZINC000040980288 169744356 /nfs/dbraw/zinc/74/43/56/169744356.db2.gz TWYWUVDEFJDBHU-QTLFRQQHSA-N 1 0 217.269 1.664 1 10 BDCFRO CCN(CC)/[N+](O)=N\O[C@@H]1CCCCO1 ZINC000040980287 169744360 /nfs/dbraw/zinc/74/43/60/169744360.db2.gz TWYWUVDEFJDBHU-UUOLZROSSA-N 1 0 217.269 1.664 1 10 BDCFRO CC(C)[NH2+][C@H]1CCc2cc(O)c(O)cc2[C@H]1O ZINC000025969193 167141878 /nfs/dbraw/zinc/14/18/78/167141878.db2.gz OCSSSNKRNYLNAI-GXFFZTMASA-N 1 0 237.299 1.444 1 10 BDCFRO C[N@@H+]1C[C@H]2ON=C(Cc3ccc(N)cc3)[C@@H]2C1 ZINC000073142389 173199435 /nfs/dbraw/zinc/19/94/35/173199435.db2.gz ZZLLYRQSLXFNKI-WCQYABFASA-N 1 0 231.299 1.128 1 10 BDCFRO C[C@@H]1CCc2c(O)c(O)ccc2[C@H]1C1=[NH+]CCN1 ZINC000029219007 176239355 /nfs/dbraw/zinc/23/93/55/176239355.db2.gz GKCGHOVDWWEGQU-PELKAZGASA-N 1 0 246.310 1.765 1 10 BDCFRO CC(C)[NH2+][C@@H]1CCc2c(O)c(O)ccc2[C@H]1O ZINC000011422450 167134563 /nfs/dbraw/zinc/13/45/63/167134563.db2.gz VYPNBBZHLGJXPR-ZYHUDNBSSA-N 1 0 237.299 1.444 1 10 BDCFRO CC(C)[NH2+][C@@H]1CCc2cc(O)c(O)cc2C1 ZINC000027897606 167135535 /nfs/dbraw/zinc/13/55/35/167135535.db2.gz HKFYWPQGTIZSKD-LLVKDONJSA-N 1 0 221.300 1.953 1 10 BDCFRO C[NH2+][C@H]1C[C@H]2C[C@@H]1c1cc(O)c(O)cc12 ZINC000027186479 173468653 /nfs/dbraw/zinc/46/86/53/173468653.db2.gz TXKMBRFFMFOJNN-DRTBCBBWSA-N 1 0 205.257 1.660 1 10 BDCFRO CO[C@H](C[NH2+]C(C)C)c1ccc(O)c(O)c1 ZINC000138310343 174866913 /nfs/dbraw/zinc/86/69/13/174866913.db2.gz DNXULWWRBXFJSM-GFCCVEGCSA-N 1 0 225.288 1.783 1 10 BDCFRO C[C@@H]1C[NH+]=C(Cc2ccc(O)c(O)c2)N1 ZINC000028013279 176324832 /nfs/dbraw/zinc/32/48/32/176324832.db2.gz CJQJKDSNGXZTPW-SSDOTTSWSA-N 1 0 206.245 1.031 1 10 BDCFRO C[C@H]1C[NH+]=C(Cc2ccc(O)c(O)c2)N1 ZINC000028014214 177280439 /nfs/dbraw/zinc/28/04/39/177280439.db2.gz CJQJKDSNGXZTPW-ZETCQYMHSA-N 1 0 206.245 1.031 1 10 BDCFRO N#[N+]CC(=O)[C@H]1CCCN1C(=O)c1ccccc1 ZINC000017224464 183317978 /nfs/dbraw/zinc/31/79/78/183317978.db2.gz JSKFTTQKBUBZEA-LLVKDONJSA-N 1 0 243.266 1.161 1 10 BDCFRO