smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCCN(C[C@H](O)C[NH3+])CC1 34676247 343124461 /nfs/dbraw/zinc/12/44/61/343124461.db2.gz FLMNHCVOACSQQB-SECBINFHSA-N 2 0 187.287 -1.057 40 0 AAABRP CC(=O)NCC[NH2+]CCNCC[NH3+] 38482187 166272720 /nfs/dbraw/zinc/27/27/20/166272720.db2.gz GMXQUOKWLVCFEG-UHFFFAOYSA-N 2 0 188.275 -1.740 40 0 AAABRP CS(=O)(=O)C[C@@H]1C[C@]1(N)C[NH3+] 96525600 168292073 /nfs/dbraw/zinc/29/20/73/168292073.db2.gz VNCLRKWEGRMNND-WDSKDSINSA-N 2 0 178.257 -1.293 40 0 AAABRP CS(=O)(=O)C[C@@H]1C[C@@]1(N)C[NH3+] 96525605 168292094 /nfs/dbraw/zinc/29/20/94/168292094.db2.gz VNCLRKWEGRMNND-NTSWFWBYSA-N 2 0 178.257 -1.293 40 0 AAABRP CS(=O)(=O)C[C@H]1C[C@@]1(N)C[NH3+] 96525607 168292486 /nfs/dbraw/zinc/29/24/86/168292486.db2.gz VNCLRKWEGRMNND-PHDIDXHHSA-N 2 0 178.257 -1.293 40 0 AAABRP CS(=O)(=O)C[C@H]1C[C@]1(N)C[NH3+] 96525602 168292618 /nfs/dbraw/zinc/29/26/18/168292618.db2.gz VNCLRKWEGRMNND-RITPCOANSA-N 2 0 178.257 -1.293 40 0 AAABRP CS(=O)(=O)[C@@H]1CC1(C[NH3+])C[NH3+] 217957848 168293506 /nfs/dbraw/zinc/29/35/06/168293506.db2.gz DPCIBHBAXKUWPI-RXMQYKEDSA-N 2 0 178.257 -1.293 40 0 AAABRP CS(=O)(=O)[C@H]1CC1(C[NH3+])C[NH3+] 217957940 168295854 /nfs/dbraw/zinc/29/58/54/168295854.db2.gz DPCIBHBAXKUWPI-YFKPBYRVSA-N 2 0 178.257 -1.293 40 0 AAABRP C[C@@H](C[NH3+])[C@H]([NH3+])CO 217037810 168345576 /nfs/dbraw/zinc/34/55/76/168345576.db2.gz HPKZTFVWCYQSQY-CRCLSJGQSA-N 2 0 118.180 -1.099 40 0 AAABRP NC(=[NH2+])NCCCNC(N)=[NH2+] 13550511 169137482 /nfs/dbraw/zinc/13/74/82/169137482.db2.gz MSPDCJMYQNYOSY-UHFFFAOYSA-N 2 0 158.209 -1.657 40 0 AAABRP NC(=[NH2+])NC(N)=[NH+]N1CCOCC1 5494888 169138069 /nfs/dbraw/zinc/13/80/69/169138069.db2.gz WNGAJIBLMRTWND-UHFFFAOYSA-N 2 0 186.219 -1.759 40 0 AAABRP NC(=[NH2+])NCCNC(N)=[NH2+] 1561893 169138210 /nfs/dbraw/zinc/13/82/10/169138210.db2.gz MRXYVMXWTBRRSB-UHFFFAOYSA-N 2 0 144.182 -2.047 40 0 in-vitro AAABRP NC(=[NH2+])N1CCN(C(N)=[NH2+])CC1 309664 169138246 /nfs/dbraw/zinc/13/82/46/169138246.db2.gz BHCYHIHXZYQUHZ-UHFFFAOYSA-N 2 0 170.220 -1.609 40 0 AAABRP NC(=[NH2+])NC(=[NH2+])Nn1cnnc1 4482581 169138392 /nfs/dbraw/zinc/13/83/92/169138392.db2.gz IITIVHBFMGFDKN-UHFFFAOYSA-N 2 0 168.164 -1.761 40 0 AAABRP [NH3+]CC(=O)NCCNC(=O)C[NH3+] 6157424 169175014 /nfs/dbraw/zinc/17/50/14/169175014.db2.gz KRAFFEQXOLVGMI-UHFFFAOYSA-N 2 0 174.204 -2.864 40 0 in-vitro AAABRP NC(=O)[C@H]([NH3+])CCCC[NH3+] 2244313 169182155 /nfs/dbraw/zinc/18/21/55/169182155.db2.gz HKXLAGBDJVHRQG-RXMQYKEDSA-N 2 0 145.206 -1.072 40 0 in-vitro AAABRP [NH3+]CCC[NH2+]CCNCC[NH3+] 19943572 169184002 /nfs/dbraw/zinc/18/40/02/169184002.db2.gz UFLJAVBLQHSCDD-UHFFFAOYSA-N 3 0 160.265 -1.527 40 0 AAABRP [NH3+]CCNC(=O)CC(=O)NCC[NH3+] 68604526 169188042 /nfs/dbraw/zinc/18/80/42/169188042.db2.gz VESQKMRAHSVRFB-UHFFFAOYSA-N 2 0 188.231 -2.474 40 0 AAABRP [NH3+]CCNC(=O)c1cnn(CC[NH3+])c1 96528577 169189399 /nfs/dbraw/zinc/18/93/99/169189399.db2.gz IVUHVLXVSJXGMG-UHFFFAOYSA-N 2 0 197.242 -1.470 40 0 AAABRP [NH3+]CCNCC[NH2+]CCN1CC1 19366386 169189735 /nfs/dbraw/zinc/18/97/35/169189735.db2.gz DNTLTCNZUHKSAF-UHFFFAOYSA-N 2 0 172.276 -1.560 40 0 AAABRP NCC[NH2+]CCN1CC[NH2+]CC1 22590344 169191130 /nfs/dbraw/zinc/19/11/30/169191130.db2.gz WBIWIXJUBVWKLS-UHFFFAOYSA-N 2 0 172.276 -1.560 40 0 in-vitro AAABRP NCC[NH2+]CCCC[NH2+]CCN 22576504 169191322 /nfs/dbraw/zinc/19/13/22/169191322.db2.gz ODBJKENDOPPIFT-UHFFFAOYSA-N 2 0 174.292 -1.137 40 0 AAABRP [NH3+]CC[C@@H]([NH3+])CO 34165902 169193211 /nfs/dbraw/zinc/19/32/11/169193211.db2.gz LGUSYNSKJNOQKY-SCSAIBSYSA-N 2 0 104.153 -1.345 40 0 AAABRP [NH3+]CC[C@@H]1C[NH2+]CCN1 19366991 169194193 /nfs/dbraw/zinc/19/41/93/169194193.db2.gz KHUPHKVFRLSDQQ-ZCFIWIBFSA-N 2 0 129.207 -1.103 40 0 AAABRP [NH3+]CC[C@H]([NH3+])CO 34165901 169194677 /nfs/dbraw/zinc/19/46/77/169194677.db2.gz LGUSYNSKJNOQKY-BYPYZUCNSA-N 2 0 104.153 -1.345 40 0 AAABRP [NH3+]CC[C@H]1C[NH2+]CCN1 39095686 169195263 /nfs/dbraw/zinc/19/52/63/169195263.db2.gz KHUPHKVFRLSDQQ-LURJTMIESA-N 2 0 129.207 -1.103 40 0 AAABRP [NH3+]C[C@@H](O)C[NH+]1CCC(O)CC1 72209951 169202878 /nfs/dbraw/zinc/20/28/78/169202878.db2.gz QRRRJUTXQKWOMQ-MRVPVSSYSA-N 2 0 174.244 -1.237 40 0 AAABRP [NH3+]C[C@@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 68590836 169209802 /nfs/dbraw/zinc/20/98/02/169209802.db2.gz AKLPNLSKRNDMJW-RITPCOANSA-N 2 0 178.257 -1.293 40 0 AAABRP [NH3+]C[C@@H]1CS(=O)(=O)CC[C@H]1[NH3+] 68590831 169209816 /nfs/dbraw/zinc/20/98/16/169209816.db2.gz AKLPNLSKRNDMJW-PHDIDXHHSA-N 2 0 178.257 -1.293 40 0 AAABRP [NH3+]C[C@H](O)C[NH+]1CCC(O)CC1 72209952 169212844 /nfs/dbraw/zinc/21/28/44/169212844.db2.gz QRRRJUTXQKWOMQ-QMMMGPOBSA-N 2 0 174.244 -1.237 40 0 AAABRP [NH3+][C@@H]1CO[C@H]2[C@H]1OC[C@H]2[NH3+] 39953861 169256294 /nfs/dbraw/zinc/25/62/94/169256294.db2.gz XHQWSUCHPAVLNQ-KAZBKCHUSA-N 2 0 144.174 -1.561 40 0 AAABRP [NH3+][C@@H]1CO[C@@H]2[C@H]1OC[C@H]2[NH3+] 39953862 169257742 /nfs/dbraw/zinc/25/77/42/169257742.db2.gz XHQWSUCHPAVLNQ-ZXXMMSQZSA-N 2 0 144.174 -1.561 40 0 AAABRP [NH3+][C@@H]1C[C@H](O)[C@@H]([NH+]2CCCC2)[C@@H]1O 257252526 169258913 /nfs/dbraw/zinc/25/89/13/169258913.db2.gz JVCJJXJHBDLLEG-BZNPZCIMSA-N 2 0 186.255 -1.096 40 0 AAABRP [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O 102206542 169277913 /nfs/dbraw/zinc/27/79/13/169277913.db2.gz DTFAJAKTSMLKAT-CXHRGSOZSA-N 2 0 162.189 -2.873 40 0 in-vitro AAABRP [NH3+]C[C@H]1CS(=O)(=O)CC[C@H]1[NH3+] 68590829 169217039 /nfs/dbraw/zinc/21/70/39/169217039.db2.gz AKLPNLSKRNDMJW-NTSWFWBYSA-N 2 0 178.257 -1.293 40 0 AAABRP [NH3+]C[C@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 68590833 169217210 /nfs/dbraw/zinc/21/72/10/169217210.db2.gz AKLPNLSKRNDMJW-WDSKDSINSA-N 2 0 178.257 -1.293 40 0 AAABRP NCC(C[NH3+])C[NH3+] 38482031 171069452 /nfs/dbraw/zinc/06/94/52/171069452.db2.gz XXZJETFEIRYFCD-UHFFFAOYSA-N 2 0 103.169 -1.521 40 0 AAABRP C[NH+]1CCC2(CC1)NC(=[NH2+])NC(=[NH2+])N2 49474147 171093703 /nfs/dbraw/zinc/09/37/03/171093703.db2.gz XWWBWVQEVMYMBD-UHFFFAOYSA-N 3 0 196.258 -1.359 40 0 AAABRP [NH3+]C[C@H]1O[C@@H](O)[C@@H]([NH3+])[C@@H](O)[C@@H]1O 4576605 171164262 /nfs/dbraw/zinc/16/42/62/171164262.db2.gz SQTHUUHOUPJYLK-AIECOIEWSA-N 2 0 178.188 -3.289 40 0 AAABRP CNC(=[NH2+])NC(=[NH2+])NC 104583296 325617701 /nfs/dbraw/zinc/61/77/01/325617701.db2.gz AKWJBSDLSFROSK-UHFFFAOYSA-N 2 0 129.167 -1.116 40 0 AAABRP C[N@@H+]1C[C@@H]2[C@H](NC(N)=[NH+][C@H]2N)C1(C)C 16911528 343044690 /nfs/dbraw/zinc/04/46/90/343044690.db2.gz KDNBZCWCBFGCLL-DSYKOEDSSA-N 2 0 197.286 -1.102 40 0 AAABRP C[N@@H+]1CCCN(C[C@@H](O)C[NH3+])CC1 20217569 343069393 /nfs/dbraw/zinc/06/93/93/343069393.db2.gz FLMNHCVOACSQQB-VIFPVBQESA-N 2 0 187.287 -1.057 40 0 AAABRP C[NH2+]CCNCC[NH3+] 22026864 343077630 /nfs/dbraw/zinc/07/76/30/343077630.db2.gz QATBRNFTOCXULG-UHFFFAOYSA-N 2 0 117.196 -1.246 40 0 AAABRP [NH3+]CC(=O)NCCCNC(=O)C[NH3+] 34179967 343112777 /nfs/dbraw/zinc/11/27/77/343112777.db2.gz IMZCRELLNWFUTL-UHFFFAOYSA-N 2 0 188.231 -2.474 40 0 AAABRP C[N@@H+]1CC[C@@H](NC(=O)C[NH3+])C1 42548959 343246857 /nfs/dbraw/zinc/24/68/57/343246857.db2.gz CYXORPPMGMRFCQ-ZCFIWIBFSA-N 2 0 157.217 -1.235 40 0 AAABRP C[N@@H+]1CC[C@H](NC(=O)C[NH3+])C1 42548956 343247063 /nfs/dbraw/zinc/24/70/63/343247063.db2.gz CYXORPPMGMRFCQ-LURJTMIESA-N 2 0 157.217 -1.235 40 0 AAABRP C[N@H+](CCO)C[C@H](O)C[NH3+] 72209953 343563269 /nfs/dbraw/zinc/56/32/69/343563269.db2.gz YVRGQPMXGQHXPQ-ZCFIWIBFSA-N 2 0 148.206 -1.770 40 0 AAABRP C[N@H+](CCO)C[C@@H](O)C[NH3+] 72209954 343563487 /nfs/dbraw/zinc/56/34/87/343563487.db2.gz YVRGQPMXGQHXPQ-LURJTMIESA-N 2 0 148.206 -1.770 40 0 AAABRP C[C@H](C[NH3+])[C@H]([NH3+])CO 217037852 344400504 /nfs/dbraw/zinc/40/05/04/344400504.db2.gz HPKZTFVWCYQSQY-RFZPGFLSSA-N 2 0 118.180 -1.099 40 0 AAABRP C[NH+]1CCN(C2(C[NH3+])COC2)CC1 219183551 344420980 /nfs/dbraw/zinc/42/09/80/344420980.db2.gz LIHVKWILMKNTDP-UHFFFAOYSA-N 2 0 185.271 -1.039 40 0 AAABRP [NH3+]C[C@@H]1O[C@@H](O)[C@@H]([NH3+])[C@@H](O)[C@H]1O 4576603 351330721 /nfs/dbraw/zinc/33/07/21/351330721.db2.gz SQTHUUHOUPJYLK-FQJSGBEDSA-N 2 0 178.188 -3.289 40 0 AAABRP [NH3+]C[C@@H]1O[C@@H](O)[C@@H]([NH3+])[C@@H](O)[C@@H]1O 4576606 351331194 /nfs/dbraw/zinc/33/11/94/351331194.db2.gz SQTHUUHOUPJYLK-HGVZOGFYSA-N 2 0 178.188 -3.289 40 0 AAABRP [NH3+]C[C@H]1O[C@@H](O)[C@@H]([NH3+])[C@@H](O)[C@H]1O 4576601 351331328 /nfs/dbraw/zinc/33/13/28/351331328.db2.gz SQTHUUHOUPJYLK-FPRJBGLDSA-N 2 0 178.188 -3.289 40 0 AAABRP [NH3+]C[C@H]1CC[NH2+]C[C@@H]1O 104644930 537954562 /nfs/dbraw/zinc/95/45/62/537954562.db2.gz RQEXJRROGBIXMM-RITPCOANSA-N 2 0 130.191 -1.085 40 0 AAABRP NCC1(C[NH3+])C[NH2+]C1 88189465 1169127249 /nfs/dbraw/zinc/12/72/49/1169127249.db2.gz MGHSXBVGEHKQCR-UHFFFAOYSA-N 2 0 115.180 -1.507 40 0 AAABRP [NH3+]CCO[S@](=O)(=S)CC[NH3+] 167012479 1169282866 /nfs/dbraw/zinc/28/28/66/1169282866.db2.gz ZJSNSKPGQRDQFC-JTQLQIEISA-N 2 0 184.286 -1.418 40 0 AAABRP [NH3+]CCO[S@@](=O)(=S)CC[NH3+] 167012366 1169283073 /nfs/dbraw/zinc/28/30/73/1169283073.db2.gz ZJSNSKPGQRDQFC-SNVBAGLBSA-N 2 0 184.286 -1.418 40 0 AAABRP