smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCN1CCN=C1C1=[NH+]CCN1CC[NH3+] ZINC000001716324 181391488 /nfs/dbraw/zinc/39/14/88/181391488.db2.gz QXMNDVJDKIDVIG-UHFFFAOYSA-N 3 2 224.312 -1.668 40 0 BAABLP NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+] ZINC000004879758 181353670 /nfs/dbraw/zinc/35/36/70/181353670.db2.gz AULACEUJTNTLSY-LURJTMIESA-N 2 2 211.225 -2.119 40 0 BAABLP NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+] ZINC000004879758 181353669 /nfs/dbraw/zinc/35/36/69/181353669.db2.gz AULACEUJTNTLSY-LURJTMIESA-N 2 2 211.225 -2.119 40 0 BAABLP N=C(NC1=[NH+]CCN1)C(=[NH2+])NC1=[NH+]CCN1 ZINC000005187913 181197703 /nfs/dbraw/zinc/19/77/03/181197703.db2.gz RVMWODLFBDMQKP-UHFFFAOYSA-N 3 2 222.256 -1.961 40 0 BAABLP NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+] ZINC000016921152 181203989 /nfs/dbraw/zinc/20/39/89/181203989.db2.gz AULACEUJTNTLSY-ZCFIWIBFSA-N 2 2 211.225 -1.069 40 0 BAABLP NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+] ZINC000016921152 181203988 /nfs/dbraw/zinc/20/39/88/181203988.db2.gz AULACEUJTNTLSY-ZCFIWIBFSA-N 2 2 211.225 -1.069 40 0 BAABLP COC[C@@H](O)C[NH2+]CC[NH2+]C[C@H](O)COC ZINC000019368987 385214946 /nfs/dbraw/zinc/21/49/46/385214946.db2.gz YJGUOVWAFGMMMY-UWVGGRQHSA-N 2 2 236.312 -1.820 40 0 BAABLP COC[C@H](O)C[NH2+]CC[NH2+]C[C@@H](O)COC ZINC000019368989 347322169 /nfs/dbraw/zinc/32/21/69/347322169.db2.gz YJGUOVWAFGMMMY-NXEZZACHSA-N 2 2 236.312 -1.820 40 0 BAABLP C[NH2+]CC(=O)NCC[NH+]1CCOCC1 ZINC000019437272 173328573 /nfs/dbraw/zinc/32/85/73/173328573.db2.gz QZDZZRPPVIUHTN-UHFFFAOYSA-N 2 2 201.270 -1.346 40 0 BAABLP C[NH+]1CCN(C(=O)C[C@@H]2[NH2+]CCNC2=O)CC1 ZINC000022183427 136277936 /nfs/dbraw/zinc/27/79/36/136277936.db2.gz WVMOZEALQAVQDR-VIFPVBQESA-N 2 2 240.307 -1.762 40 0 BAABLP C[NH+]1CCN(C(=O)C[C@H]2[NH2+]CCNC2=O)CC1 ZINC000022183431 136277909 /nfs/dbraw/zinc/27/79/09/136277909.db2.gz WVMOZEALQAVQDR-SECBINFHSA-N 2 2 240.307 -1.762 40 0 BAABLP COC[C@H](O)C[NH2+]CC[NH2+]C[C@H](O)COC ZINC000022947453 385950350 /nfs/dbraw/zinc/95/03/50/385950350.db2.gz YJGUOVWAFGMMMY-AOOOYVTPSA-N 2 2 236.312 -1.820 40 0 BAABLP COC(=O)[C@H]([NH3+])CC[C@H]([NH3+])C(=O)OC ZINC000039293912 349309320 /nfs/dbraw/zinc/30/93/20/349309320.db2.gz AWPDHQWTELERJT-OLQVQODUSA-N 2 2 204.226 -1.233 40 0 BAABLP O[C@H](CN1CCOCC1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875810 183175785 /nfs/dbraw/zinc/17/57/85/183175785.db2.gz MIJIWGLPVCQNMD-LBPRGKRZSA-N 2 2 243.351 -1.025 40 0 BAABLP O[C@H](CN1CCOCC1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875810 183175784 /nfs/dbraw/zinc/17/57/84/183175784.db2.gz MIJIWGLPVCQNMD-LBPRGKRZSA-N 2 2 243.351 -1.025 40 0 BAABLP O[C@@H](CN1CCC[NH2+]CC1)C[NH+]1CCOCC1 ZINC000064875810 183175783 /nfs/dbraw/zinc/17/57/83/183175783.db2.gz MIJIWGLPVCQNMD-LBPRGKRZSA-N 2 2 243.351 -1.025 40 0 BAABLP O[C@@H](CN1CCOCC1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875812 183219860 /nfs/dbraw/zinc/21/98/60/183219860.db2.gz MIJIWGLPVCQNMD-GFCCVEGCSA-N 2 2 243.351 -1.025 40 0 BAABLP O[C@@H](CN1CCOCC1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875812 183219858 /nfs/dbraw/zinc/21/98/58/183219858.db2.gz MIJIWGLPVCQNMD-GFCCVEGCSA-N 2 2 243.351 -1.025 40 0 BAABLP O[C@H](CN1CCC[NH2+]CC1)C[NH+]1CCOCC1 ZINC000064875812 183219855 /nfs/dbraw/zinc/21/98/55/183219855.db2.gz MIJIWGLPVCQNMD-GFCCVEGCSA-N 2 2 243.351 -1.025 40 0 BAABLP C[NH+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000083871895 173068940 /nfs/dbraw/zinc/06/89/40/173068940.db2.gz PJGKJQSDJRGZLI-VIFPVBQESA-N 2 2 213.281 -1.251 40 0 BAABLP C[NH+]1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000083871896 173071413 /nfs/dbraw/zinc/07/14/13/173071413.db2.gz PJGKJQSDJRGZLI-SECBINFHSA-N 2 2 213.281 -1.251 40 0 BAABLP O=c1[nH]cc(C[N@H+]2CCC[NH2+]CC2)c(=O)[nH]1 ZINC000090397513 384044903 /nfs/dbraw/zinc/04/49/03/384044903.db2.gz BGYHCLMQQDPAAY-UHFFFAOYSA-N 2 2 224.264 -1.142 40 0 BAABLP O=c1[nH]cc(C[N@@H+]2CCC[NH2+]CC2)c(=O)[nH]1 ZINC000090397513 384044899 /nfs/dbraw/zinc/04/48/99/384044899.db2.gz BGYHCLMQQDPAAY-UHFFFAOYSA-N 2 2 224.264 -1.142 40 0 BAABLP C[NH2+]CC(=O)N1CC[NH+](CCOC)CC1 ZINC000237191812 173326060 /nfs/dbraw/zinc/32/60/60/173326060.db2.gz DKYIIMCYYWBVFS-UHFFFAOYSA-N 2 2 215.297 -1.004 40 0 BAABLP C[N@H+]1CC[NH2+]C[C@](O)(CN2CCCC2=O)C1 ZINC000257198308 385753537 /nfs/dbraw/zinc/75/35/37/385753537.db2.gz YSMFTNGSKAFUJC-LLVKDONJSA-N 2 2 227.308 -1.125 40 0 BAABLP C[N@@H+]1CC[NH2+]C[C@](O)(CN2CCCC2=O)C1 ZINC000257198308 385753533 /nfs/dbraw/zinc/75/35/33/385753533.db2.gz YSMFTNGSKAFUJC-LLVKDONJSA-N 2 2 227.308 -1.125 40 0 BAABLP C[N@H+]1CC[NH2+]C[C@@](O)(CN2CCCC2=O)C1 ZINC000257198309 173096709 /nfs/dbraw/zinc/09/67/09/173096709.db2.gz YSMFTNGSKAFUJC-NSHDSACASA-N 2 2 227.308 -1.125 40 0 BAABLP C[N@@H+]1CC[NH2+]C[C@@](O)(CN2CCCC2=O)C1 ZINC000257198309 173096707 /nfs/dbraw/zinc/09/67/07/173096707.db2.gz YSMFTNGSKAFUJC-NSHDSACASA-N 2 2 227.308 -1.125 40 0 BAABLP [NH3+][C@@H]1CC[C@H](O)[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257212366 385752944 /nfs/dbraw/zinc/75/29/44/385752944.db2.gz CDBGFIBRBIWDCK-UTINFBMNSA-N 2 2 216.281 -1.470 40 0 BAABLP [NH3+]C[C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCOCC1 ZINC000257215071 385752570 /nfs/dbraw/zinc/75/25/70/385752570.db2.gz COOFPDUPUJAAQQ-XKNYDFJKSA-N 2 2 216.281 -1.612 40 0 BAABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(C[NH2+]CCOC1)O2 ZINC000257273378 385758466 /nfs/dbraw/zinc/75/84/66/385758466.db2.gz NGHZXQDIUQJNHF-JTQLQIEISA-N 2 2 237.263 -1.066 40 0 BAABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(C[NH2+]CCOC1)O2 ZINC000257273379 385758657 /nfs/dbraw/zinc/75/86/57/385758657.db2.gz NGHZXQDIUQJNHF-SNVBAGLBSA-N 2 2 237.263 -1.066 40 0 BAABLP [NH3+][C@@H]1C[C@H](O)[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257310009 388698775 /nfs/dbraw/zinc/69/87/75/388698775.db2.gz UDIIYKCZOGGDMG-BZNPZCIMSA-N 2 2 202.254 -1.860 40 0 BAABLP CCN1C(=O)[C@@H]2C[NH+](CC[NH3+])C[C@H]2C1=O ZINC000409424009 350475704 /nfs/dbraw/zinc/47/57/04/350475704.db2.gz AZFBYIWJQYTVFU-HTQZYQBOSA-N 2 2 211.265 -1.118 40 0 BAABLP CCN1C(=O)[C@H]2C[N@@H+](CC[NH3+])C[C@H]2C1=O ZINC000409424012 343816860 /nfs/dbraw/zinc/81/68/60/343816860.db2.gz AZFBYIWJQYTVFU-OCAPTIKFSA-N 2 2 211.265 -1.118 40 0 BAABLP CCN1C(=O)[C@H]2C[N@H+](CC[NH3+])C[C@H]2C1=O ZINC000409424012 343816859 /nfs/dbraw/zinc/81/68/59/343816859.db2.gz AZFBYIWJQYTVFU-OCAPTIKFSA-N 2 2 211.265 -1.118 40 0 BAABLP CCN1C(=O)[C@H]2C[NH+](CC[NH3+])C[C@@H]2C1=O ZINC000409424013 343816798 /nfs/dbraw/zinc/81/67/98/343816798.db2.gz AZFBYIWJQYTVFU-YUMQZZPRSA-N 2 2 211.265 -1.118 40 0 BAABLP [NH3+]CCC(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409426365 343822307 /nfs/dbraw/zinc/82/23/07/343822307.db2.gz CDTPNDUHIPHXPI-BDAKNGLRSA-N 2 2 224.264 -1.024 40 0 BAABLP [NH3+]CCC(=O)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409426366 343822372 /nfs/dbraw/zinc/82/23/72/343822372.db2.gz CDTPNDUHIPHXPI-DTWKUNHWSA-N 2 2 224.264 -1.024 40 0 BAABLP [NH3+]CCC(=O)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409426367 343822555 /nfs/dbraw/zinc/82/25/55/343822555.db2.gz CDTPNDUHIPHXPI-IUCAKERBSA-N 2 2 224.264 -1.024 40 0 BAABLP [NH3+]CCC(=O)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409426368 343822287 /nfs/dbraw/zinc/82/22/87/343822287.db2.gz CDTPNDUHIPHXPI-RKDXNWHRSA-N 2 2 224.264 -1.024 40 0 BAABLP [NH3+]CC(=O)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409428121 343802558 /nfs/dbraw/zinc/80/25/58/343802558.db2.gz FYEPVUXFZJPVOI-HTQZYQBOSA-N 2 2 210.237 -1.414 40 0 BAABLP [NH3+]CC(=O)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409428123 343802439 /nfs/dbraw/zinc/80/24/39/343802439.db2.gz FYEPVUXFZJPVOI-JGVFFNPUSA-N 2 2 210.237 -1.414 40 0 BAABLP [NH3+]CC(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409428124 343802700 /nfs/dbraw/zinc/80/27/00/343802700.db2.gz FYEPVUXFZJPVOI-SFYZADRCSA-N 2 2 210.237 -1.414 40 0 BAABLP [NH3+]CC(=O)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409428125 343802647 /nfs/dbraw/zinc/80/26/47/343802647.db2.gz FYEPVUXFZJPVOI-YUMQZZPRSA-N 2 2 210.237 -1.414 40 0 BAABLP C[C@H]([NH3+])C(=O)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432120 343825227 /nfs/dbraw/zinc/82/52/27/343825227.db2.gz KXNKUWRTBGYRDS-CIUDSAMLSA-N 2 2 224.264 -1.026 40 0 BAABLP C[C@H]([NH3+])C(=O)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409432121 343825094 /nfs/dbraw/zinc/82/50/94/343825094.db2.gz KXNKUWRTBGYRDS-DJLDLDEBSA-N 2 2 224.264 -1.026 40 0 BAABLP C[C@H]([NH3+])C(=O)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432122 343825241 /nfs/dbraw/zinc/82/52/41/343825241.db2.gz KXNKUWRTBGYRDS-XHNCKOQMSA-N 2 2 224.264 -1.026 40 0 BAABLP C[C@H]([NH3+])C(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409432283 343825813 /nfs/dbraw/zinc/82/58/13/343825813.db2.gz KXNKUWRTBGYRDS-YIZRAAEISA-N 2 2 224.264 -1.026 40 0 BAABLP C[NH2+]CC(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409432978 343828819 /nfs/dbraw/zinc/82/88/19/343828819.db2.gz LXXGJCWPCDYMNG-BDAKNGLRSA-N 2 2 224.264 -1.153 40 0 BAABLP C[NH2+]CC(=O)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432979 343828710 /nfs/dbraw/zinc/82/87/10/343828710.db2.gz LXXGJCWPCDYMNG-DTWKUNHWSA-N 2 2 224.264 -1.153 40 0 BAABLP C[NH2+]CC(=O)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432980 343828504 /nfs/dbraw/zinc/82/85/04/343828504.db2.gz LXXGJCWPCDYMNG-IUCAKERBSA-N 2 2 224.264 -1.153 40 0 BAABLP C[NH2+]CC(=O)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409432981 343828568 /nfs/dbraw/zinc/82/85/68/343828568.db2.gz LXXGJCWPCDYMNG-RKDXNWHRSA-N 2 2 224.264 -1.153 40 0 BAABLP CN1C(=O)[C@@H]2CC[N@@H+](CC[NH3+])C[C@H]2C1=O ZINC000409433596 343829325 /nfs/dbraw/zinc/82/93/25/343829325.db2.gz YPQIFXAXTXGOSJ-HTQZYQBOSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@@H]2CC[N@H+](CC[NH3+])C[C@H]2C1=O ZINC000409433596 343829323 /nfs/dbraw/zinc/82/93/23/343829323.db2.gz YPQIFXAXTXGOSJ-HTQZYQBOSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@H]2CC[N@@H+](CC[NH3+])C[C@H]2C1=O ZINC000409433597 343829298 /nfs/dbraw/zinc/82/92/98/343829298.db2.gz YPQIFXAXTXGOSJ-JGVFFNPUSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@H]2CC[N@H+](CC[NH3+])C[C@H]2C1=O ZINC000409433597 343829296 /nfs/dbraw/zinc/82/92/96/343829296.db2.gz YPQIFXAXTXGOSJ-JGVFFNPUSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@@H]2CC[N@@H+](CC[NH3+])C[C@@H]2C1=O ZINC000409433598 343829115 /nfs/dbraw/zinc/82/91/15/343829115.db2.gz YPQIFXAXTXGOSJ-SFYZADRCSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@@H]2CC[N@H+](CC[NH3+])C[C@@H]2C1=O ZINC000409433598 343829113 /nfs/dbraw/zinc/82/91/13/343829113.db2.gz YPQIFXAXTXGOSJ-SFYZADRCSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@H]2C[N@H+](CC[NH3+])CC[C@@H]2C1=O ZINC000409433599 343829051 /nfs/dbraw/zinc/82/90/51/343829051.db2.gz YPQIFXAXTXGOSJ-YUMQZZPRSA-N 2 2 211.265 -1.118 40 0 BAABLP CN1C(=O)[C@H]2C[N@@H+](CC[NH3+])CC[C@@H]2C1=O ZINC000409433599 343829050 /nfs/dbraw/zinc/82/90/50/343829050.db2.gz YPQIFXAXTXGOSJ-YUMQZZPRSA-N 2 2 211.265 -1.118 40 0 BAABLP O=C(C1C[NH2+]C1)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409435320 383836645 /nfs/dbraw/zinc/83/66/45/383836645.db2.gz UDFAULPFFHNKKY-NXEZZACHSA-N 2 2 236.275 -1.153 40 0 BAABLP O=C(C1C[NH2+]C1)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435321 383836573 /nfs/dbraw/zinc/83/65/73/383836573.db2.gz UDFAULPFFHNKKY-UWVGGRQHSA-N 2 2 236.275 -1.153 40 0 BAABLP O=C(C1C[NH2+]C1)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435322 383836743 /nfs/dbraw/zinc/83/67/43/383836743.db2.gz UDFAULPFFHNKKY-VHSXEESVSA-N 2 2 236.275 -1.153 40 0 BAABLP O=C(C1C[NH2+]C1)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409435323 383835567 /nfs/dbraw/zinc/83/55/67/383835567.db2.gz UDFAULPFFHNKKY-ZJUUUORDSA-N 2 2 236.275 -1.153 40 0 BAABLP [NH3+][C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585263549 344379668 /nfs/dbraw/zinc/37/96/68/344379668.db2.gz GEZOJWCESRTKKT-NQMVMOMDSA-N 2 2 213.281 -1.341 40 0 BAABLP [NH3+][C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585263549 344379667 /nfs/dbraw/zinc/37/96/67/344379667.db2.gz GEZOJWCESRTKKT-NQMVMOMDSA-N 2 2 213.281 -1.341 40 0 BAABLP