smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN([C@H]2CC[C@](CNC(=O)C3CC[NH+](C)CC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257328998 556705547 /nfs/dbraw/zinc/70/55/47/556705547.db2.gz XHYMWOCTNPWVGL-GNKBHMEESA-N 1 3 442.648 1.933 40 0 IDABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@@H]3CCOC3)C[C@H]2C1=O ZINC000019526394 556784553 /nfs/dbraw/zinc/78/45/53/556784553.db2.gz QSWFTKBHJKEMNY-WXVUKLJWSA-N 1 3 428.577 1.832 40 0 IDABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@@H]3CCOC3)C[C@H]2C1=O ZINC000019526394 556784557 /nfs/dbraw/zinc/78/45/57/556784557.db2.gz QSWFTKBHJKEMNY-WXVUKLJWSA-N 1 3 428.577 1.832 40 0 IDABHO COc1cc(CNC[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCC[NH+](C)C ZINC000585272074 557216828 /nfs/dbraw/zinc/21/68/28/557216828.db2.gz IVOMZVWHYHPIPU-HSZRJFAPSA-N 1 3 429.565 1.937 40 0 IDABHO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000585290708 557227995 /nfs/dbraw/zinc/22/79/95/557227995.db2.gz UMDTYBQBZJYJSO-PKTZIBPZSA-N 1 3 445.585 1.037 40 0 IDABHO CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+](C)C ZINC000036384799 556307265 /nfs/dbraw/zinc/30/72/65/556307265.db2.gz VFOFHICONNZTEU-UHFFFAOYSA-N 1 3 447.605 1.489 40 0 IDABHO COc1cc(CNC[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000257204220 556701594 /nfs/dbraw/zinc/70/15/94/556701594.db2.gz ATPFEYLNMLBXBG-HSZRJFAPSA-N 1 3 429.565 1.937 40 0 IDABHO COc1cc(CNC[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCC[NH+](C)C ZINC000585272080 557216665 /nfs/dbraw/zinc/21/66/65/557216665.db2.gz IVOMZVWHYHPIPU-QHCPKHFHSA-N 1 3 429.565 1.937 40 0 IDABHO CN1CCN([C@H]2CC[C@](CNC(=O)[C@@H]3CCC[N@H+](C)C3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257277215 568700692 /nfs/dbraw/zinc/70/06/92/568700692.db2.gz NWXNCKHJLZEZIC-DJOPODEESA-N 1 3 442.648 1.933 40 0 IDABHO CN1CCN([C@H]2CC[C@](CNC(=O)[C@@H]3CCC[N@@H+](C)C3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257277215 568700694 /nfs/dbraw/zinc/70/06/94/568700694.db2.gz NWXNCKHJLZEZIC-DJOPODEESA-N 1 3 442.648 1.933 40 0 IDABHO CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+](C)C ZINC000006198513 557150098 /nfs/dbraw/zinc/15/00/98/557150098.db2.gz GJXWXTCGYSSGEI-UHFFFAOYSA-N 1 3 433.578 1.447 40 0 IDABHO COc1cc(CN[C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273049 557215480 /nfs/dbraw/zinc/21/54/80/557215480.db2.gz OVSSKCYFRLNIMP-YPAWHYETSA-N 1 3 449.592 1.238 40 0 IDABHO CC(=O)N1CCN(C[C@]2(O)CCN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585271786 557216394 /nfs/dbraw/zinc/21/63/94/557216394.db2.gz HRNMUYXEMYLIHO-RUZDIDTESA-N 1 3 444.620 1.652 40 0 IDABHO CN1CCN([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257264189 568695353 /nfs/dbraw/zinc/69/53/53/568695353.db2.gz LTGUQWVTTNJEMG-SFTDATJTSA-N 1 3 432.609 1.421 40 0 IDABHO CN1CC[NH+]([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257264189 568695355 /nfs/dbraw/zinc/69/53/55/568695355.db2.gz LTGUQWVTTNJEMG-SFTDATJTSA-N 1 3 432.609 1.421 40 0 IDABHO CN1CC[NH+]([C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257330232 568724336 /nfs/dbraw/zinc/72/43/36/568724336.db2.gz XNMIQMGJARWXBL-SFTDATJTSA-N 1 3 432.609 1.421 40 0 IDABHO CN1[C@@H]2CCN(C3CC[NH+](C)CC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccc(F)cc1 ZINC000022922794 556341328 /nfs/dbraw/zinc/34/13/28/556341328.db2.gz NYCKATYKMNRHMG-XJUOHMSHSA-N 1 3 445.583 1.189 40 0 biogenic,in-vitro IDABHO CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585271799 557216186 /nfs/dbraw/zinc/21/61/86/557216186.db2.gz HRNMUYXEMYLIHO-VWLOTQADSA-N 1 3 444.620 1.652 40 0 IDABHO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2cccc(C[NH+]3CCCC3)c2)C1 ZINC000585291448 557229018 /nfs/dbraw/zinc/22/90/18/557229018.db2.gz PPCXJLMQYBQGBN-PKTZIBPZSA-N 1 3 445.585 1.169 40 0 IDABHO COc1cc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCC[NH+](C)C ZINC000585270629 568617250 /nfs/dbraw/zinc/61/72/50/568617250.db2.gz AKBZUBILDSJUIO-HSZRJFAPSA-N 1 3 429.565 1.807 40 0 IDABHO CN(C)C(=O)c1cccc(NC(=O)NCc2cccc(N3C(=[NH2+])NC(=N)NC3(C)C)c2)c1 ZINC000001728479 555711233 /nfs/dbraw/zinc/71/12/33/555711233.db2.gz QPGACLTYXVACQF-UHFFFAOYSA-N 1 3 436.520 1.896 40 0 IDABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@H]3CCOC3)C[C@H]2C1=O ZINC000019526395 556784502 /nfs/dbraw/zinc/78/45/02/556784502.db2.gz QSWFTKBHJKEMNY-WWEVIYMKSA-N 1 3 428.577 1.832 40 0 IDABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@H]3CCOC3)C[C@H]2C1=O ZINC000019526395 556784506 /nfs/dbraw/zinc/78/45/06/556784506.db2.gz QSWFTKBHJKEMNY-WWEVIYMKSA-N 1 3 428.577 1.832 40 0 IDABHO COc1cc(CNC[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000585270661 568617230 /nfs/dbraw/zinc/61/72/30/568617230.db2.gz ALYBLGBFJZTLPF-QHCPKHFHSA-N 1 3 429.565 1.855 40 0 IDABHO COc1cc(CN2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585270970 568617722 /nfs/dbraw/zinc/61/77/22/568617722.db2.gz CRWAQDXJVDLIGS-DEOSSOPVSA-N 1 3 448.608 1.127 40 0 IDABHO COc1cc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCC[NH+](C)C ZINC000585271989 557216200 /nfs/dbraw/zinc/21/62/00/557216200.db2.gz HXHGPOYEEZGKRT-HSZRJFAPSA-N 1 3 429.565 1.889 40 0 IDABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585271495 557213519 /nfs/dbraw/zinc/21/35/19/557213519.db2.gz FUPLBKPDKFKCEE-QHCPKHFHSA-N 1 3 429.565 1.889 40 0 IDABHO COc1cc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCC[NH+](C)C ZINC000585271990 557216298 /nfs/dbraw/zinc/21/62/98/557216298.db2.gz HXHGPOYEEZGKRT-QHCPKHFHSA-N 1 3 429.565 1.889 40 0 IDABHO O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000585291100 557228368 /nfs/dbraw/zinc/22/83/68/557228368.db2.gz KDSBROYBONYKQP-RSXGOPAZSA-N 1 3 437.584 1.808 40 0 IDABHO CC[NH+](CC)Cc1ccccc1CNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291504 557228977 /nfs/dbraw/zinc/22/89/77/557228977.db2.gz RCGIWHWMNCSXRP-PKTZIBPZSA-N 1 3 447.601 1.415 40 0 IDABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCC[NH+](C)C ZINC000585270639 568617346 /nfs/dbraw/zinc/61/73/46/568617346.db2.gz AKBZUBILDSJUIO-QHCPKHFHSA-N 1 3 429.565 1.807 40 0 IDABHO C[NH2+][C@H]1CC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)OC[C@]1(C)O ZINC000257331354 568724930 /nfs/dbraw/zinc/72/49/30/568724930.db2.gz XSMQJLKEYXOJFB-GMAHTHKFSA-N 1 3 431.577 1.895 40 0 IDABHO CN1CCn2c(C(=O)NCCN3CCCC3)nnc2C12CC[NH+](Cc1ccccc1)CC2 ZINC000306137752 568770122 /nfs/dbraw/zinc/77/01/22/568770122.db2.gz RFAZLLSQHPLTFG-UHFFFAOYSA-N 1 3 437.592 1.540 40 0 IDABHO CN1CCN(CCCNC(=O)c2nc(-c3ccn(CC[NH+](C)C)c3)n3ccccc23)CC1 ZINC000306140898 568771867 /nfs/dbraw/zinc/77/18/67/568771867.db2.gz VGJGXJRZHFEYGB-UHFFFAOYSA-N 1 3 437.592 1.732 40 0 IDABHO COc1cc(CNC[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000257204221 556701571 /nfs/dbraw/zinc/70/15/71/556701571.db2.gz ATPFEYLNMLBXBG-QHCPKHFHSA-N 1 3 429.565 1.937 40 0 IDABHO COc1cc(CN(C)C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585271493 557213434 /nfs/dbraw/zinc/21/34/34/557213434.db2.gz FUPLBKPDKFKCEE-HSZRJFAPSA-N 1 3 429.565 1.889 40 0 IDABHO COc1cc(CN2CC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585270981 568617531 /nfs/dbraw/zinc/61/75/31/568617531.db2.gz CRWAQDXJVDLIGS-XMMPIXPASA-N 1 3 448.608 1.127 40 0 IDABHO CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)CN(C(=O)[C@H](N)C(C)C)C[C@H]2C1=O ZINC000019526385 556784544 /nfs/dbraw/zinc/78/45/44/556784544.db2.gz HBFCHQDWPMWDPY-NRYAXDJKSA-N 1 3 443.592 1.305 40 0 IDABHO CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)CN(C(=O)[C@@H](N)C(C)C)C[C@H]2C1=O ZINC000019526384 556784493 /nfs/dbraw/zinc/78/44/93/556784493.db2.gz HBFCHQDWPMWDPY-WXVUKLJWSA-N 1 3 443.592 1.305 40 0 IDABHO COc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000585270659 568617241 /nfs/dbraw/zinc/61/72/41/568617241.db2.gz ALYBLGBFJZTLPF-HSZRJFAPSA-N 1 3 429.565 1.855 40 0 IDABHO COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257212209 556702642 /nfs/dbraw/zinc/70/26/42/556702642.db2.gz CCJJXNWAGQPLDS-GOTSBHOMSA-N 1 3 446.636 1.598 40 0 IDABHO CN1CCN([C@H]2CC[C@](CNC(=O)C3CC[NH2+]CC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257308398 556718188 /nfs/dbraw/zinc/71/81/88/556718188.db2.gz TWPDCTZXKNBIKR-LSQMVHIFSA-N 1 3 428.621 1.591 40 0 IDABHO CN1CCN([C@H]2CC[C@](CNC(=O)[C@H]3CCC[N@H+](C)C3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257277216 568700830 /nfs/dbraw/zinc/70/08/30/568700830.db2.gz NWXNCKHJLZEZIC-KYFHRZRWSA-N 1 3 442.648 1.933 40 0 IDABHO CN1CCN([C@H]2CC[C@](CNC(=O)[C@H]3CCC[N@@H+](C)C3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257277216 568700833 /nfs/dbraw/zinc/70/08/33/568700833.db2.gz NWXNCKHJLZEZIC-KYFHRZRWSA-N 1 3 442.648 1.933 40 0 IDABHO