smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[C@H](N)CC(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+] ZINC000003869446 560190540 /nfs/dbraw/zinc/19/05/40/560190540.db2.gz CXNPLSGKWMLZPZ-PJQZNRQZSA-N 0 3 422.446 -2.219 40 0 in-vitro HAABHN CN(CC[C@@H](N)CC(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+] ZINC000003869447 560190496 /nfs/dbraw/zinc/19/04/96/560190496.db2.gz CXNPLSGKWMLZPZ-MHWZDGSBSA-N 0 3 422.446 -2.219 40 0 in-vitro HAABHN CNCC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000004200821 291154019 /nfs/dbraw/zinc/15/40/19/291154019.db2.gz YURPSRDSEMNJQZ-SBFPOUOMSA-N 0 3 406.461 -3.853 40 0 biogenic,in-vitro HAABHN CN[C@@H](C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000004221596 291154210 /nfs/dbraw/zinc/15/42/10/291154210.db2.gz XLMIPWIQEYMKPI-BQSNPHCVSA-N 0 3 420.488 -3.464 40 0 biogenic,in-vitro HAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O ZINC000004824413 557603307 /nfs/dbraw/zinc/60/33/07/557603307.db2.gz OEXKSCAXIHSIHU-ZLVSVIJZSA-N 0 3 413.438 -1.286 40 0 HAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)[C@H]1O ZINC000004824417 557603242 /nfs/dbraw/zinc/60/32/42/557603242.db2.gz OEXKSCAXIHSIHU-CSLYDXDRSA-N 0 3 413.438 -1.286 40 0 HAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O ZINC000004824420 557603281 /nfs/dbraw/zinc/60/32/81/557603281.db2.gz OEXKSCAXIHSIHU-ZNKWTUBNSA-N 0 3 413.438 -1.286 40 0 HAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@H](N)Cc2ccccc2)[C@H]1O ZINC000004824422 557603231 /nfs/dbraw/zinc/60/32/31/557603231.db2.gz OEXKSCAXIHSIHU-GZXOXEMDSA-N 0 3 413.438 -1.286 40 0 HAABHN CN(C)CC(CN(C)C)C(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000005567663 557662438 /nfs/dbraw/zinc/66/24/38/557662438.db2.gz YYLBBPJPSCIBAH-FKICDVMDSA-N 0 3 412.483 -1.213 40 0 HAABHN CN(C)CC(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000005567665 557662358 /nfs/dbraw/zinc/66/23/58/557662358.db2.gz YYLBBPJPSCIBAH-CJSSEVFESA-N 0 3 412.483 -1.213 40 0 HAABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000008643757 291154017 /nfs/dbraw/zinc/15/40/17/291154017.db2.gz NQNUNWPGWYQRPV-HDEZJCGLSA-N 0 3 401.485 -1.478 40 0 biogenic,in-vitro HAABHN Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1 ZINC000012603856 291159660 /nfs/dbraw/zinc/15/96/60/291159660.db2.gz KCTFCXXEMWLEFG-CIRFHOKZSA-N 0 3 415.512 -1.170 40 0 biogenic,in-vitro HAABHN CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O ZINC000015721738 558749890 /nfs/dbraw/zinc/74/98/90/558749890.db2.gz NFXHCWYPSBRYOI-KBPBESRZSA-N 0 3 404.431 -2.230 40 0 HAABHN CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O ZINC000015721738 558749888 /nfs/dbraw/zinc/74/98/88/558749888.db2.gz NFXHCWYPSBRYOI-KBPBESRZSA-N 0 3 404.431 -2.230 40 0 HAABHN CN(C)CC(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000031961310 524047088 /nfs/dbraw/zinc/04/70/88/524047088.db2.gz YYLBBPJPSCIBAH-FAJAVTLNSA-N 0 3 412.483 -1.213 40 0 HAABHN CN(C)CC(CN(C)C)C(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000031961313 524046847 /nfs/dbraw/zinc/04/68/47/524046847.db2.gz YYLBBPJPSCIBAH-VRCPBSEVSA-N 0 3 412.483 -1.213 40 0 HAABHN O=CN(CCN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000217390095 568875705 /nfs/dbraw/zinc/87/57/05/568875705.db2.gz QARBPYULRFNSRP-HZPDHXFCSA-N 0 3 407.558 -1.127 40 0 HAABHN O=CN(CCN1CCC(N[C@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000217390172 568875809 /nfs/dbraw/zinc/87/58/09/568875809.db2.gz QARBPYULRFNSRP-JKSUJKDBSA-N 0 3 407.558 -1.127 40 0 HAABHN O=CN(CCN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000217390246 568875756 /nfs/dbraw/zinc/87/57/56/568875756.db2.gz QARBPYULRFNSRP-CVEARBPZSA-N 0 3 407.558 -1.127 40 0 HAABHN O=CN(CCN1CCC(N[C@H]2CCS(=O)(=O)C2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000217390318 568875747 /nfs/dbraw/zinc/87/57/47/568875747.db2.gz QARBPYULRFNSRP-HOTGVXAUSA-N 0 3 407.558 -1.127 40 0 HAABHN C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257227713 568784270 /nfs/dbraw/zinc/78/42/70/568784270.db2.gz FQPAXFYNVMQMON-LXIYXOSZSA-N 0 3 423.470 -1.385 40 0 HAABHN C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@@H]1n1ccc(N)nc1=O ZINC000257343030 568816946 /nfs/dbraw/zinc/81/69/46/568816946.db2.gz ZRDNXOORUKJXNP-LXIYXOSZSA-N 0 3 422.486 -1.508 40 0 HAABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575420192 558771212 /nfs/dbraw/zinc/77/12/12/558771212.db2.gz AJYSWAFMPONKMI-CABCVRRESA-N 0 3 405.498 -1.570 40 0 HAABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575420193 569025936 /nfs/dbraw/zinc/02/59/36/569025936.db2.gz AJYSWAFMPONKMI-GJZGRUSLSA-N 0 3 405.498 -1.570 40 0 HAABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575420194 569025907 /nfs/dbraw/zinc/02/59/07/569025907.db2.gz AJYSWAFMPONKMI-HUUCEWRRSA-N 0 3 405.498 -1.570 40 0 HAABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575420195 569025889 /nfs/dbraw/zinc/02/58/89/569025889.db2.gz AJYSWAFMPONKMI-LSDHHAIUSA-N 0 3 405.498 -1.570 40 0 HAABHN COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O ZINC000575425681 569026949 /nfs/dbraw/zinc/02/69/49/569026949.db2.gz HEZABGKUOOAZLL-KBPBESRZSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O ZINC000575425682 569026954 /nfs/dbraw/zinc/02/69/54/569026954.db2.gz HEZABGKUOOAZLL-KGLIPLIRSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O ZINC000575425683 569026989 /nfs/dbraw/zinc/02/69/89/569026989.db2.gz HEZABGKUOOAZLL-UONOGXRCSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O ZINC000575425684 569026984 /nfs/dbraw/zinc/02/69/84/569026984.db2.gz HEZABGKUOOAZLL-ZIAGYGMSSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575426152 569027070 /nfs/dbraw/zinc/02/70/70/569027070.db2.gz NNGULGLWKZVCTQ-CHWSQXEVSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426153 569027038 /nfs/dbraw/zinc/02/70/38/569027038.db2.gz NNGULGLWKZVCTQ-OLZOCXBDSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575426154 569027015 /nfs/dbraw/zinc/02/70/15/569027015.db2.gz NNGULGLWKZVCTQ-QWHCGFSZSA-N 0 3 421.497 -1.239 40 0 HAABHN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426155 569027065 /nfs/dbraw/zinc/02/70/65/569027065.db2.gz NNGULGLWKZVCTQ-STQMWFEESA-N 0 3 421.497 -1.239 40 0 HAABHN CC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1 ZINC000585283270 559120536 /nfs/dbraw/zinc/12/05/36/559120536.db2.gz MRGFBJKKEYURNA-HNNXBMFYSA-N 0 3 404.533 -1.359 40 0 HAABHN CC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1 ZINC000585283281 559120631 /nfs/dbraw/zinc/12/06/31/559120631.db2.gz MRGFBJKKEYURNA-OAHLLOKOSA-N 0 3 404.533 -1.359 40 0 HAABHN Cn1c2ncn([C@@H]3CN(C(=O)C(C)(C)N)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284481 559121196 /nfs/dbraw/zinc/12/11/96/559121196.db2.gz FTTXFSDMGZYVSM-CSJMPQKXSA-N 0 3 408.459 -1.944 40 0 HAABHN Cn1c2ncn([C@H]3CN(C(=O)C(C)(C)N)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284485 559121101 /nfs/dbraw/zinc/12/11/01/559121101.db2.gz FTTXFSDMGZYVSM-DDBGAENHSA-N 0 3 408.459 -1.944 40 0 HAABHN CCOC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)NC)C2)CC1 ZINC000585285117 559121408 /nfs/dbraw/zinc/12/14/08/559121408.db2.gz WDFOHXRPFJHCAJ-AWEZNQCLSA-N 0 3 420.532 -1.091 40 0 HAABHN CCOC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C2)CC1 ZINC000585285131 559121470 /nfs/dbraw/zinc/12/14/70/559121470.db2.gz WDFOHXRPFJHCAJ-CQSZACIVSA-N 0 3 420.532 -1.091 40 0 HAABHN CC(C)[C@@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585285437 559121537 /nfs/dbraw/zinc/12/15/37/559121537.db2.gz JTKTVPPJKLYHEB-VWQQLOEOSA-N 0 3 422.486 -1.698 40 0 HAABHN C[C@@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@H]1n1ccc(N)nc1=O ZINC000585287025 559122165 /nfs/dbraw/zinc/12/21/65/559122165.db2.gz ZRDNXOORUKJXNP-VEVIJQCQSA-N 0 3 422.486 -1.265 40 0 HAABHN CCC[C@H](N)C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585291651 559123950 /nfs/dbraw/zinc/12/39/50/559123950.db2.gz RECPZWOCJVQGMV-GNWWPAOBSA-N 0 3 422.486 -1.554 40 0 HAABHN CCC[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585291655 559124002 /nfs/dbraw/zinc/12/40/02/559124002.db2.gz RECPZWOCJVQGMV-UXVJVKIESA-N 0 3 422.486 -1.554 40 0 HAABHN CC(=O)N1CCC(N2C[C@@H]3[C@H](C2)OCCS(=O)(=O)N3CC(=O)N(C)C)CC1 ZINC001534645832 1072577955 /nfs/dbraw/zinc/57/79/55/1072577955.db2.gz JFVKWCPOBMYDOM-CVEARBPZSA-N 0 3 402.517 -1.200 40 0 HAABHN