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](CCNCC[NH3+])[NH2+]CC[NH3+] 22034929 343078510 /nfs/dbraw/zinc/07/85/10/343078510.db2.gz BZIMUUAWBWXXCJ-MRVPVSSYSA-N 3 2 174.292 -1.138 40 0 AAABLP C[C@H](CC[NH2+]CC[NH3+])NCC[NH3+] 22034929 343078511 /nfs/dbraw/zinc/07/85/11/343078511.db2.gz BZIMUUAWBWXXCJ-MRVPVSSYSA-N 3 2 174.292 -1.138 40 0 AAABLP [NH3+][C@H](CO)C[N@H+]1CCC[C@H]1CO 96523464 343698289 /nfs/dbraw/zinc/69/82/89/343698289.db2.gz KQMSOWNKNUEDOM-YUMQZZPRSA-N 2 2 174.244 -1.237 40 0 AAABLP C1[NH2+]CC2C[NH2+]CC1O2 1701348 166108888 /nfs/dbraw/zinc/10/88/88/166108888.db2.gz QPZGDXHVVSBMCO-UHFFFAOYSA-N 2 2 128.175 -1.053 40 0 AAABLP CO[C@@H]1C[NH2+]C[C@H]1[NH3+] 34301391 168210738 /nfs/dbraw/zinc/21/07/38/168210738.db2.gz GUCHNZPHITVHJH-RFZPGFLSSA-N 2 2 116.164 -1.068 40 0 AAABLP CO[C@H]1C[NH2+]C[C@@H]1[NH3+] 34301390 168219051 /nfs/dbraw/zinc/21/90/51/168219051.db2.gz GUCHNZPHITVHJH-WHFBIAKZSA-N 2 2 116.164 -1.068 40 0 AAABLP CS(=O)(=O)C[C@@H]1C[C@]1([NH3+])C[NH3+] 96525600 168292078 /nfs/dbraw/zinc/29/20/78/168292078.db2.gz VNCLRKWEGRMNND-WDSKDSINSA-N 2 2 178.257 -1.293 40 0 AAABLP CS(=O)(=O)C[C@@H]1C[C@@]1([NH3+])C[NH3+] 96525605 168292098 /nfs/dbraw/zinc/29/20/98/168292098.db2.gz VNCLRKWEGRMNND-NTSWFWBYSA-N 2 2 178.257 -1.293 40 0 AAABLP CS(=O)(=O)C[C@H]1C[C@@]1([NH3+])C[NH3+] 96525607 168292491 /nfs/dbraw/zinc/29/24/91/168292491.db2.gz VNCLRKWEGRMNND-PHDIDXHHSA-N 2 2 178.257 -1.293 40 0 AAABLP CS(=O)(=O)C[C@H]1C[C@]1([NH3+])C[NH3+] 96525602 168292623 /nfs/dbraw/zinc/29/26/23/168292623.db2.gz VNCLRKWEGRMNND-RITPCOANSA-N 2 2 178.257 -1.293 40 0 AAABLP C[C@@H](CCNCC[NH3+])[NH2+]CC[NH3+] 22034925 168338937 /nfs/dbraw/zinc/33/89/37/168338937.db2.gz BZIMUUAWBWXXCJ-QMMMGPOBSA-N 3 2 174.292 -1.138 40 0 AAABLP C[C@@H](CC[NH2+]CC[NH3+])NCC[NH3+] 22034925 168338940 /nfs/dbraw/zinc/33/89/40/168338940.db2.gz BZIMUUAWBWXXCJ-QMMMGPOBSA-N 3 2 174.292 -1.138 40 0 AAABLP NC1=[NH+]NC(N)=[NH+]N1 17045389 169145030 /nfs/dbraw/zinc/14/50/30/169145030.db2.gz XDRVUNRVCIYLED-UHFFFAOYSA-N 2 2 114.112 -2.152 40 0 in-vitro AAABLP NC(=O)[C@@H]([NH3+])Cn1cc[nH+]c1 45432007 169159832 /nfs/dbraw/zinc/15/98/32/169159832.db2.gz HCFAIXNVHJVURV-YFKPBYRVSA-N 2 2 154.173 -1.304 40 0 AAABLP NC(=O)[C@H]([NH3+])Cn1cc[nH+]c1 45432010 169162738 /nfs/dbraw/zinc/16/27/38/169162738.db2.gz HCFAIXNVHJVURV-RXMQYKEDSA-N 2 2 154.173 -1.304 40 0 AAABLP NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 4552300 169162853 /nfs/dbraw/zinc/16/28/53/169162853.db2.gz UMMQVDUMUMBTAV-RXMQYKEDSA-N 2 2 154.173 -1.235 40 0 AAABLP [NH3+]CC[NH2+]C(CO)(CO)CO 58848837 169190136 /nfs/dbraw/zinc/19/01/36/169190136.db2.gz JRDJZSICLZWHNF-UHFFFAOYSA-N 2 2 164.205 -2.750 40 0 AAABLP [NH3+]CC[NH2+]C[C@@H](O)CO 19364769 169190191 /nfs/dbraw/zinc/19/01/91/169190191.db2.gz XNFWIOGJYCWFBP-RXMQYKEDSA-N 2 2 134.179 -2.112 40 0 in-vitro AAABLP [NH3+]CC[NH2+]C[C@H](O)CO 22451092 169190798 /nfs/dbraw/zinc/19/07/98/169190798.db2.gz XNFWIOGJYCWFBP-YFKPBYRVSA-N 2 2 134.179 -2.112 40 0 in-vitro AAABLP [NH3+]CC[NH2+]CCCC[NH2+]CC[NH3+] 22576504 169191323 /nfs/dbraw/zinc/19/13/23/169191323.db2.gz ODBJKENDOPPIFT-UHFFFAOYSA-N 4 2 174.292 -1.137 40 0 AAABLP [NH3+]C[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO 22583753 169202537 /nfs/dbraw/zinc/20/25/37/169202537.db2.gz ZEAXKJFWPXPWAO-KVTDHHQDSA-N 2 2 180.204 -3.653 40 0 AAABLP [NH3+]C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO 22583745 169202677 /nfs/dbraw/zinc/20/26/77/169202677.db2.gz ZEAXKJFWPXPWAO-ARQDHWQXSA-N 2 2 180.204 -3.653 40 0 AAABLP [NH3+]C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO 22583749 169211945 /nfs/dbraw/zinc/21/19/45/169211945.db2.gz ZEAXKJFWPXPWAO-SLPGGIOYSA-N 2 2 180.204 -3.653 40 0 AAABLP [NH3+]C[C@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO 22583740 169212021 /nfs/dbraw/zinc/21/20/21/169212021.db2.gz ZEAXKJFWPXPWAO-BGPJRJDNSA-N 2 2 180.204 -3.653 40 0 AAABLP Nn1nc(C[NH3+])nc1C[NH3+] 3900794 169228639 /nfs/dbraw/zinc/22/86/39/169228639.db2.gz AZVMVJJHJYFMHT-UHFFFAOYSA-N 2 2 142.166 -2.091 40 0 AAABLP [NH3+][C@@H](CO)C[N@@H+]1CCC[C@H]1CO 242547665 169244257 /nfs/dbraw/zinc/24/42/57/169244257.db2.gz KQMSOWNKNUEDOM-SFYZADRCSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@@H](CO)C[N@H+]1CCC[C@H]1CO 242547665 169244258 /nfs/dbraw/zinc/24/42/58/169244258.db2.gz KQMSOWNKNUEDOM-SFYZADRCSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@@H](CO)C[N@@H+]1CCC[C@@H]1CO 110763454 169244303 /nfs/dbraw/zinc/24/43/03/169244303.db2.gz KQMSOWNKNUEDOM-HTQZYQBOSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@@H](CO)C[N@H+]1CCC[C@@H]1CO 110763454 169244305 /nfs/dbraw/zinc/24/43/05/169244305.db2.gz KQMSOWNKNUEDOM-HTQZYQBOSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@@H]1C(O)[C@@H]([NH3+])[C@@H](O)C(O)[C@H]1O 13437802 169250256 /nfs/dbraw/zinc/25/02/56/169250256.db2.gz ANLMVXSIPASBFL-LCESSKKHSA-N 2 2 178.188 -3.902 40 0 AAABLP [NH3+][C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCCC1 257229436 169257861 /nfs/dbraw/zinc/25/78/61/169257861.db2.gz FYDCCVJWIJSWCL-XGEHTFHBSA-N 2 2 186.255 -1.096 40 0 AAABLP [NH3+][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1[NH3+] 22581383 169260741 /nfs/dbraw/zinc/26/07/41/169260741.db2.gz VUBSFQDNXFFAPF-DSOBHZJASA-N 2 2 178.188 -3.289 40 0 AAABLP [NH3+][C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1[NH3+] 22581373 169261155 /nfs/dbraw/zinc/26/11/55/169261155.db2.gz VUBSFQDNXFFAPF-BYIBVSMXSA-N 2 2 178.188 -3.289 40 0 AAABLP [NH3+][C@H](CO)C[N@@H+]1CCC[C@@H]1CO 96523463 169265308 /nfs/dbraw/zinc/26/53/08/169265308.db2.gz KQMSOWNKNUEDOM-JGVFFNPUSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@H](CO)C[N@H+]1CCC[C@@H]1CO 96523463 169265309 /nfs/dbraw/zinc/26/53/09/169265309.db2.gz KQMSOWNKNUEDOM-JGVFFNPUSA-N 2 2 174.244 -1.237 40 0 AAABLP [NH3+][C@H]1C(O)[C@H]([NH3+])[C@@H](O)C(O)[C@H]1O 4536627 169270772 /nfs/dbraw/zinc/27/07/72/169270772.db2.gz ANLMVXSIPASBFL-FTSGZOCFSA-N 2 2 178.188 -3.902 40 0 AAABLP [NH3+][C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O 4095730 169271303 /nfs/dbraw/zinc/27/13/03/169271303.db2.gz ANLMVXSIPASBFL-XGNJAFTASA-N 2 2 178.188 -3.902 40 0 in-vitro AAABLP [NH3+][C@H]1C(O)[C@@H]([NH3+])[C@@H](O)C(O)[C@H]1O 1529303 169271379 /nfs/dbraw/zinc/27/13/79/169271379.db2.gz ANLMVXSIPASBFL-SLSKQPFCSA-N 2 2 178.188 -3.902 40 0 AAABLP N[C@H]1C[NH2+]C[C@@H]1[NH3+] 39365684 169277458 /nfs/dbraw/zinc/27/74/58/169277458.db2.gz WCOQAGPRGRKKLM-IMJSIDKUSA-N 2 2 101.153 -1.756 40 0 in-vitro AAABLP [NH3+]CC(C[NH3+])C[NH3+] 38482031 171069455 /nfs/dbraw/zinc/06/94/55/171069455.db2.gz XXZJETFEIRYFCD-UHFFFAOYSA-N 3 2 103.169 -1.521 40 0 AAABLP CN1C(=O)C[NH+]=C1N1CC[NH2+]CC1 96517161 171141864 /nfs/dbraw/zinc/14/18/64/171141864.db2.gz PLXHMOQGIDMCAA-UHFFFAOYSA-N 2 2 182.227 -1.280 40 0 AAABLP NC1C([NH3+])C(N)C1[NH3+] 102867379 171146377 /nfs/dbraw/zinc/14/63/77/171146377.db2.gz HMABTXRDXYGRAC-UHFFFAOYSA-N 2 2 116.168 -2.691 40 0 AAABLP C[N@@H+]1CC[NH2+]C[C@H](C(N)=O)C1 72344417 343569769 /nfs/dbraw/zinc/56/97/69/343569769.db2.gz KWNUDOJCMRBAQL-LURJTMIESA-N 2 2 157.217 -1.377 40 0 AAABLP C[N@H+]1CC[NH2+]C[C@H](C(N)=O)C1 72344417 343569771 /nfs/dbraw/zinc/56/97/71/343569771.db2.gz KWNUDOJCMRBAQL-LURJTMIESA-N 2 2 157.217 -1.377 40 0 AAABLP C[N@@H+]1CC[NH2+]C[C@@H](C(N)=O)C1 72344418 343569973 /nfs/dbraw/zinc/56/99/73/343569973.db2.gz KWNUDOJCMRBAQL-ZCFIWIBFSA-N 2 2 157.217 -1.377 40 0 AAABLP C[N@H+]1CC[NH2+]C[C@@H](C(N)=O)C1 72344418 343569974 /nfs/dbraw/zinc/56/99/74/343569974.db2.gz KWNUDOJCMRBAQL-ZCFIWIBFSA-N 2 2 157.217 -1.377 40 0 AAABLP [NH3+][C@H](CO)C[N@@H+]1CCC[C@H]1CO 96523464 343698287 /nfs/dbraw/zinc/69/82/87/343698287.db2.gz KQMSOWNKNUEDOM-YUMQZZPRSA-N 2 2 174.244 -1.237 40 0 AAABLP C[N@H+]1C[C@H](O)[C@H]([NH3+])C1 118455821 351726713 /nfs/dbraw/zinc/72/67/13/351726713.db2.gz CIQOTANLSZEILP-UHNVWZDZSA-N 2 2 116.164 -1.380 40 0 AAABLP C[N@@H+]1C[C@H](O)[C@H]([NH3+])C1 118455821 351726716 /nfs/dbraw/zinc/72/67/16/351726716.db2.gz CIQOTANLSZEILP-UHNVWZDZSA-N 2 2 116.164 -1.380 40 0 AAABLP