smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccc6c(c5)OCO6)c43)C2)CC1 ZINC000020503705 523771817 /nfs/dbraw/zinc/77/18/17/523771817.db2.gz YMTYQACEEIDMAY-FUHWJXTLSA-N 1 0 450.539 2.343 10 0 JEAERO Cc1ccccc1C(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926326 525048727 /nfs/dbraw/zinc/04/87/27/525048727.db2.gz JNYFGJGDQNNDBB-UHFFFAOYSA-N 1 0 486.620 2.359 10 0 JEAERO COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CCN(C(C)=O)CC3)C2)cc1 ZINC000004260339 523909554 /nfs/dbraw/zinc/90/95/54/523909554.db2.gz MICDVXFWAPKLLN-LEWJYISDSA-N 1 0 478.593 2.468 10 0 JEAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCC[NH+]1CCCC1 ZINC000009831332 555533144 /nfs/dbraw/zinc/53/31/44/555533144.db2.gz WOXPVAWMRKZFML-UHFFFAOYSA-N 1 0 462.529 2.376 10 0 JEAERO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]Cc3cnc4ccccn34)CC2)cc1 ZINC000011784811 555816548 /nfs/dbraw/zinc/81/65/48/555816548.db2.gz WZZSERBOUIGQLC-QHCPKHFHSA-N 1 0 460.582 2.491 10 0 JEAERO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)Cc3ccccc3)c4=O)C2)CC1 ZINC000003841433 194363463 /nfs/dbraw/zinc/36/34/63/194363463.db2.gz BGRVNZJRQGSZHT-LEWJYISDSA-N 1 0 484.622 2.220 10 0 biogenic JEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1csc(SC)n1)CC2 ZINC000014752170 521657472 /nfs/dbraw/zinc/65/74/72/521657472.db2.gz DWIMHWWQHKVZQI-HNNXBMFYSA-N 1 0 492.671 2.121 10 0 JEAERO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000033250207 526794711 /nfs/dbraw/zinc/79/47/11/526794711.db2.gz PQYRAKVRYBWHMT-UHFFFAOYSA-N 1 0 454.575 2.468 10 0 JEAERO O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000046140972 526804296 /nfs/dbraw/zinc/80/42/96/526804296.db2.gz VFMKVSQURFQLSD-UHFFFAOYSA-N 1 0 488.629 2.168 10 0 JEAERO OC[C@@H]1O[C@H](CN(Cc2ccccn2)Cc2ccccn2)[C@H]([N@@H+]2CCc3ccccc3C2)[C@@H]1O ZINC000020464707 527600435 /nfs/dbraw/zinc/60/04/35/527600435.db2.gz VJXWGBLRNPZISZ-LGTXBLIGSA-N 1 0 460.578 2.026 10 0 biogenic JEAERO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCCN4CCCC4=O)cc3)cc2n(C)c1=O ZINC000013727937 555601937 /nfs/dbraw/zinc/60/19/37/555601937.db2.gz YRJDTIRTVGACKL-HSZRJFAPSA-N 1 0 452.555 2.092 10 0 JEAERO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729730 555602893 /nfs/dbraw/zinc/60/28/93/555602893.db2.gz QLUOHLUOCLYFBB-UHFFFAOYSA-N 1 0 453.532 2.259 10 0 JEAERO CCCCC(=O)[C@@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C ZINC000022055338 555866978 /nfs/dbraw/zinc/86/69/78/555866978.db2.gz FYMSHCAMTMCRSQ-AKNXJOMVSA-N 1 0 483.694 2.283 10 0 in-vitro JEAERO CCCCC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C ZINC000022055342 555866984 /nfs/dbraw/zinc/86/69/84/555866984.db2.gz FYMSHCAMTMCRSQ-WZPZHGBSSA-N 1 0 483.694 2.283 10 0 in-vitro JEAERO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2Cl)cc1 ZINC000015864201 556038985 /nfs/dbraw/zinc/03/89/85/556038985.db2.gz HKBLSOBGYHNRMB-UHFFFAOYSA-N 1 0 451.976 2.361 10 0 JEAERO O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)c1noc2ncnc(N3CCOCC3)c21 ZINC000020993697 195263171 /nfs/dbraw/zinc/26/31/71/195263171.db2.gz CWKCNHLWDIKUKR-UHFFFAOYSA-N 1 0 454.506 2.236 10 0 JEAERO CC[NH+]1CCC(N2C[C@H](NC(=O)c3cccc(Cn4nc(C)cc4C)c3)C[C@H]2C(=O)OC)CC1 ZINC000014995465 521569279 /nfs/dbraw/zinc/56/92/79/521569279.db2.gz FCDIHUFCQLIBNN-VWNXMTODSA-N 1 0 467.614 2.378 10 0 JEAERO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@@H+](C3CCCC3)C2)nn1 ZINC000012040521 555893164 /nfs/dbraw/zinc/89/31/64/555893164.db2.gz HUEBNWSLFHHQCJ-AVRDEDQJSA-N 1 0 450.543 2.463 10 0 JEAERO C[N@@H+]1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1 ZINC000035442382 560079242 /nfs/dbraw/zinc/07/92/42/560079242.db2.gz AXNPSQDMIOEFNK-DSKINZAPSA-N 1 0 468.520 2.361 10 0 biogenic JEAERO C[N@@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1 ZINC000035442383 560079438 /nfs/dbraw/zinc/07/94/38/560079438.db2.gz YEPYZSMKCHDPNR-ZVDOUQERSA-N 1 0 452.521 2.481 10 0 biogenic JEAERO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000014951842 519819767 /nfs/dbraw/zinc/81/97/67/519819767.db2.gz WKJJKOCFFPMSNU-NYVOZVTQSA-N 1 0 450.583 2.371 10 0 JEAERO c1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 ZINC000004259826 526463785 /nfs/dbraw/zinc/46/37/85/526463785.db2.gz YJGFLVCFNIJSDR-MOXQZVSFSA-N 1 0 451.483 2.124 10 0 JEAERO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C2)C1 ZINC000015895223 556061671 /nfs/dbraw/zinc/06/16/71/556061671.db2.gz ZUGGAWSIZWAEOC-OQEHDIDLSA-N 1 0 456.697 2.405 10 0 JEAERO O=C(c1nnc(-c2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c[nH]2)o1)N1CCCC1 ZINC000085808869 569715482 /nfs/dbraw/zinc/71/54/82/569715482.db2.gz DQQFYRKTLSIUNV-UHFFFAOYSA-N 1 0 484.582 2.244 10 0 JEAERO COCCNC(=O)c1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000021664343 523922023 /nfs/dbraw/zinc/92/20/23/523922023.db2.gz DXKXBJIWIPCGNP-UHFFFAOYSA-N 1 0 460.600 2.198 10 0 JEAERO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH2+]CC1 ZINC000033121117 523922824 /nfs/dbraw/zinc/92/28/24/523922824.db2.gz JLIPPQZUMAAAJC-UHFFFAOYSA-N 1 0 472.611 2.152 10 0 JEAERO COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1c(C)[nH]c3ccccc31)CC2 ZINC000019838560 563015286 /nfs/dbraw/zinc/01/52/86/563015286.db2.gz BZSILZIVSYOCOY-QFIPXVFZSA-N 1 0 492.576 2.483 10 0 JEAERO CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC[NH+](C)C)C2)[C@H](c2ccccc2)NC1=O ZINC000035964447 569738157 /nfs/dbraw/zinc/73/81/57/569738157.db2.gz FIIVUGMGKBXNHS-URXFXBBRSA-N 1 0 475.593 2.158 10 0 JEAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1csc(SC)n1)CC2 ZINC000014752168 521640131 /nfs/dbraw/zinc/64/01/31/521640131.db2.gz DWIMHWWQHKVZQI-OAHLLOKOSA-N 1 0 492.671 2.121 10 0 JEAERO CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC[NH+](C)C)C2)[C@@H](c2ccccc2)NC1=O ZINC000035964452 569738329 /nfs/dbraw/zinc/73/83/29/569738329.db2.gz FIIVUGMGKBXNHS-ZJSXRUAMSA-N 1 0 475.593 2.158 10 0 JEAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCC[NH+]1CCCC1 ZINC000009831563 555534043 /nfs/dbraw/zinc/53/40/43/555534043.db2.gz MBDKNGYDUGLBNN-UHFFFAOYSA-N 1 0 458.566 2.432 10 0 JEAERO CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC[NH+](C)C)C2)[C@H](c2ccccc2)NC1=O ZINC000035964450 569738319 /nfs/dbraw/zinc/73/83/19/569738319.db2.gz FIIVUGMGKBXNHS-QPPBQGQZSA-N 1 0 475.593 2.158 10 0 JEAERO CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC[NH+](C)C)C2)[C@@H](c2ccccc2)NC1=O ZINC000035964449 569738326 /nfs/dbraw/zinc/73/83/26/569738326.db2.gz FIIVUGMGKBXNHS-XUZZJYLKSA-N 1 0 475.593 2.158 10 0 JEAERO CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(C(=O)c3cccc(-n4cc(NC(=O)COC)cn4)c3)CC2)C1 ZINC000014978043 521113364 /nfs/dbraw/zinc/11/33/64/521113364.db2.gz VIBPLCMBZNGFMR-HXUWFJFHSA-N 1 0 497.596 2.337 10 0 JEAERO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccccc2F)C1=O ZINC000012245581 521758101 /nfs/dbraw/zinc/75/81/01/521758101.db2.gz YTLQEBLXNFFQFL-SANMLTNESA-N 1 0 484.547 2.262 10 0 JEAERO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCCN4CCCC4=O)cc3)cc2n(C)c1=O ZINC000013727933 555601978 /nfs/dbraw/zinc/60/19/78/555601978.db2.gz YRJDTIRTVGACKL-QHCPKHFHSA-N 1 0 452.555 2.092 10 0 JEAERO CCOc1cc(C[NH2+]CCSc2nnnn2C)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729615 555602526 /nfs/dbraw/zinc/60/25/26/555602526.db2.gz MHGSMDPHKIWZSC-UHFFFAOYSA-N 1 0 453.532 2.259 10 0 JEAERO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccccc2F)C1=O ZINC000012245582 521757476 /nfs/dbraw/zinc/75/74/76/521757476.db2.gz YTLQEBLXNFFQFL-AREMUKBSSA-N 1 0 484.547 2.262 10 0 JEAERO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc(OC)c(O)c(OC)c1)CC2 ZINC000014748640 523804546 /nfs/dbraw/zinc/80/45/46/523804546.db2.gz AGQXLURAXCLRJR-UHFFFAOYSA-N 1 0 484.553 2.250 10 0 JEAERO O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)cc1 ZINC000014976814 526321107 /nfs/dbraw/zinc/32/11/07/526321107.db2.gz ZMPLGGBIVCUSPX-UHFFFAOYSA-N 1 0 489.624 2.088 10 0 JEAERO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000003936607 194366922 /nfs/dbraw/zinc/36/69/22/194366922.db2.gz LDJWHJQMWPYZLV-NRFANRHFSA-N 1 0 452.536 2.212 10 0 JEAERO CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000004056368 194372639 /nfs/dbraw/zinc/37/26/39/194372639.db2.gz YFKYNYYJWWJZAI-LJQANCHMSA-N 1 0 471.067 2.420 10 0 JEAERO CCCS(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000004056367 194372656 /nfs/dbraw/zinc/37/26/56/194372656.db2.gz YFKYNYYJWWJZAI-IBGZPJMESA-N 1 0 471.067 2.420 10 0 JEAERO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)c3cccc(-n4cc(NC(=O)COC)cn4)c3)CC2)C1 ZINC000014978046 521298413 /nfs/dbraw/zinc/29/84/13/521298413.db2.gz VIBPLCMBZNGFMR-FQEVSTJZSA-N 1 0 497.596 2.337 10 0 JEAERO C[N@H+](Cc1cccc(OCCNC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1)Cc1cccc2cccnc21 ZINC000014977992 523317765 /nfs/dbraw/zinc/31/77/65/523317765.db2.gz WLFOWAYFLFNAGA-UHFFFAOYSA-N 1 0 459.506 2.052 10 0 JEAERO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1 ZINC000003977015 526821785 /nfs/dbraw/zinc/82/17/85/526821785.db2.gz QTUUCFVBSVJGOH-DLBZAZTESA-N 1 0 466.872 2.176 10 0 in-vitro JEAERO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)[N@@H+]1C ZINC000035442557 560079757 /nfs/dbraw/zinc/07/97/57/560079757.db2.gz XCGFBKKBOPVXOH-GNXKAVGDSA-N 1 0 463.022 2.131 10 0 biogenic JEAERO CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c(C)c32)CC1 ZINC000021636651 195318675 /nfs/dbraw/zinc/31/86/75/195318675.db2.gz FHOSAMIEEKSKLO-UHFFFAOYSA-N 1 0 468.583 2.333 10 0 JEAERO Cc1cccc(N2CCN(C(=O)c3ccc(N4CC[NH2+]CC4)c(NS(C)(=O)=O)c3)CC2)c1C ZINC000096495053 130106625 /nfs/dbraw/zinc/10/66/25/130106625.db2.gz OMQNWKVQMJEONX-UHFFFAOYSA-N 1 0 471.627 2.047 10 0 JEAERO CCCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1 ZINC000033121287 521412895 /nfs/dbraw/zinc/41/28/95/521412895.db2.gz CLDBKGKLPYDYJD-UHFFFAOYSA-N 1 0 472.611 2.322 10 0 JEAERO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)C2)C1 ZINC000105615488 569853284 /nfs/dbraw/zinc/85/32/84/569853284.db2.gz ZUGGAWSIZWAEOC-LILSUDLASA-N 1 0 456.697 2.405 10 0 JEAERO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C2)C1 ZINC000252218700 570079885 /nfs/dbraw/zinc/07/98/85/570079885.db2.gz ZUGGAWSIZWAEOC-PVIWCNJMSA-N 1 0 456.697 2.405 10 0 JEAERO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C2)C1 ZINC000252218699 570079889 /nfs/dbraw/zinc/07/98/89/570079889.db2.gz ZUGGAWSIZWAEOC-PPGORRQASA-N 1 0 456.697 2.405 10 0 JEAERO