smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@H]1CCN(CC#CC[N@@H+]2CC[C@H](C(=O)NC)C2)C1 ZINC000625480045 374657918 /nfs/dbraw/zinc/65/79/18/374657918.db2.gz UKVMKRJHFYRCHW-KBPBESRZSA-N 1 3 306.410 -0.874 20 30 DBEDHO CNC(=O)[C@H]1CCN(CC#CC[N@H+]2CC[C@H](C(=O)NC)C2)C1 ZINC000625480045 374657922 /nfs/dbraw/zinc/65/79/22/374657922.db2.gz UKVMKRJHFYRCHW-KBPBESRZSA-N 1 3 306.410 -0.874 20 30 DBEDHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)N1CC[C@](C)(C#N)C1 ZINC000595156270 375978525 /nfs/dbraw/zinc/97/85/25/375978525.db2.gz UGVARJKMACQELL-MRXNPFEDSA-N 1 3 323.441 -0.300 20 30 DBEDHO C=CCN1CCC(NC(=O)C(=O)N2CC3CC2(C[NH3+])C3)CC1 ZINC000659704438 412109672 /nfs/dbraw/zinc/10/96/72/412109672.db2.gz QBJJCYJHWNBHOX-UHFFFAOYSA-N 1 3 306.410 -0.297 20 30 DBEDHO C#CCN1CCC(C(=O)N[C@@H]2CCC[C@@H]([NH2+]CC(N)=O)C2)CC1 ZINC000981542640 665856347 /nfs/dbraw/zinc/85/63/47/665856347.db2.gz VJNAZOZIGPYIKW-HUUCEWRRSA-N 1 3 320.437 -0.166 20 30 DBEDHO C#CCN1CCC(C(=O)N[C@H]2C[C@@H]([NH2+][C@H](CC)C(N)=O)C2)CC1 ZINC001023128168 664449970 /nfs/dbraw/zinc/44/99/70/664449970.db2.gz SGLZDZXJUCQXEL-QLFBSQMISA-N 1 3 320.437 -0.168 20 30 DBEDHO CC#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001025798652 665087985 /nfs/dbraw/zinc/08/79/85/665087985.db2.gz CIOJZSUTOUMMRO-OWYFMNJBSA-N 1 3 303.406 -0.081 20 30 DBEDHO CC#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001025798652 665087988 /nfs/dbraw/zinc/08/79/88/665087988.db2.gz CIOJZSUTOUMMRO-OWYFMNJBSA-N 1 3 303.406 -0.081 20 30 DBEDHO C#CCC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CN2CCC[C@H]2CO1 ZINC001025798853 665088628 /nfs/dbraw/zinc/08/86/28/665088628.db2.gz LJWSKMZEIHHHIL-ARKGTOAJSA-N 1 3 303.406 -0.081 20 30 DBEDHO C#CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CN2CCC[C@H]2CO1 ZINC001025798853 665088630 /nfs/dbraw/zinc/08/86/30/665088630.db2.gz LJWSKMZEIHHHIL-ARKGTOAJSA-N 1 3 303.406 -0.081 20 30 DBEDHO C=CCN1CCC(NC(=O)C(=O)N2C[C@H]([NH3+])C(C)(C)C2)CC1 ZINC000911236883 674693092 /nfs/dbraw/zinc/69/30/92/674693092.db2.gz VKJXNDITWZEONV-ZDUSSCGKSA-N 1 3 308.426 -0.051 20 30 DBEDHO C=CCN1CCC(NC(=O)C(=O)N2CCC[C@@]([NH3+])(CO)C2)CC1 ZINC000911235310 674695715 /nfs/dbraw/zinc/69/57/15/674695715.db2.gz BUNKRZTWWMVZMW-INIZCTEOSA-N 1 3 324.425 -0.935 20 30 DBEDHO C#CCN1CC[C@@H](CNC(=O)[C@@H]2C[N@@H+]3CC4CC3(C4)CO2)C1 ZINC001028698610 670968043 /nfs/dbraw/zinc/96/80/43/670968043.db2.gz OABKHMLPVIKUKS-BOLLXYOYSA-N 1 3 303.406 -0.079 20 30 DBEDHO C#CCN1CC[C@@H](CNC(=O)[C@@H]2C[N@H+]3CC4CC3(C4)CO2)C1 ZINC001028698610 670968046 /nfs/dbraw/zinc/96/80/46/670968046.db2.gz OABKHMLPVIKUKS-BOLLXYOYSA-N 1 3 303.406 -0.079 20 30 DBEDHO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N[C@H]1CCN(C2CC2)C1 ZINC000261976572 671161735 /nfs/dbraw/zinc/16/17/35/671161735.db2.gz NQRBXMYBXFJOLH-DZGCQCFKSA-N 1 3 306.458 -0.612 20 30 DBEDHO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(CC(C)C)CC1 ZINC000262805381 671587772 /nfs/dbraw/zinc/58/77/72/671587772.db2.gz SMTFEWZLBNXVEH-MRXNPFEDSA-N 1 3 322.501 -0.165 20 30 DBEDHO C#CCN1CCC(C(=O)N2C[C@@H]([NH2+]CC(N)=O)C[C@H]2C)CC1 ZINC000989828453 672609403 /nfs/dbraw/zinc/60/94/03/672609403.db2.gz DCLHQPLMQLKDSR-OCCSQVGLSA-N 1 3 306.410 -0.604 20 30 DBEDHO C#CC[N@H+]1CC[C@H](n2cc(CNC(=O)[C@H]3CCCN3C)nn2)C1 ZINC000999963491 678780293 /nfs/dbraw/zinc/78/02/93/678780293.db2.gz QZKMDHVBKMOOBT-LSDHHAIUSA-N 1 3 316.409 -0.132 20 30 DBEDHO C#CC[N@@H+]1CC[C@H](n2cc(CNC(=O)[C@H]3CCCN3C)nn2)C1 ZINC000999963491 678780297 /nfs/dbraw/zinc/78/02/97/678780297.db2.gz QZKMDHVBKMOOBT-LSDHHAIUSA-N 1 3 316.409 -0.132 20 30 DBEDHO C#CCNC(=O)[C@@H](C)[NH2+][C@H]1C[C@@H](CNC(=O)[C@H](CC)N(C)C)C1 ZINC001316621526 805969613 /nfs/dbraw/zinc/96/96/13/805969613.db2.gz CPZNTELSDNRWOU-KBXIAJHMSA-N 1 3 322.453 -0.051 20 30 DBEDHO C#CCN1CCC[C@H]1C(=O)N1CC(C[NH+]2CCN(C)CC2)C1 ZINC000854641718 806047661 /nfs/dbraw/zinc/04/76/61/806047661.db2.gz FOYWMUYCNWOBLC-INIZCTEOSA-N 1 3 304.438 -0.210 20 30 DBEDHO C#CCNC(=O)CN[C@H](CNC(=O)C1CC[NH+](C)CC1)C1CC1 ZINC001317023637 806072160 /nfs/dbraw/zinc/07/21/60/806072160.db2.gz RGXZEIAOCFHVHR-OAHLLOKOSA-N 1 3 320.437 -0.438 20 30 DBEDHO CC[C@H](C(=O)N1CC[C@H](NCC(=O)NCC#N)C1)[NH+](CC)CC ZINC001317062737 806078880 /nfs/dbraw/zinc/07/88/80/806078880.db2.gz PMIOVVMMBUQNGM-UONOGXRCSA-N 1 3 323.441 -0.063 20 30 DBEDHO C#CCN1CCC(C(=O)N[C@H]2C[C@H]([NH2+]C[C@H](O)COC)C2)CC1 ZINC001317093084 806087289 /nfs/dbraw/zinc/08/72/89/806087289.db2.gz MRFZJYSFOOQPRT-JYJNAYRXSA-N 1 3 323.437 -0.424 20 30 DBEDHO C#CCNC(=O)[C@H](C)[NH2+][C@H]1C[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C1 ZINC001317111554 806090631 /nfs/dbraw/zinc/09/06/31/806090631.db2.gz HSBDOVYCKGGNEJ-XQLPTFJDSA-N 1 3 322.453 -0.053 20 30 DBEDHO C[C@@H](CNC(=O)CC1CC[NH+](C)CC1)NCC(=O)NCC#N ZINC001317269120 806119842 /nfs/dbraw/zinc/11/98/42/806119842.db2.gz BJFHRSIAFAYGBD-LBPRGKRZSA-N 1 3 309.414 -0.548 20 30 DBEDHO C[C@H](CNC(=O)CN1CC[C@H](C)C1)C[NH2+]CC(=O)NCC#N ZINC001319243349 806356193 /nfs/dbraw/zinc/35/61/93/806356193.db2.gz CUGFOBHRQQKHOV-STQMWFEESA-N 1 3 309.414 -0.690 20 30 DBEDHO C#CCN1CCC(C(=O)NCC2([NH2+]CC(N)=O)CCCC2)CC1 ZINC001319389994 806374128 /nfs/dbraw/zinc/37/41/28/806374128.db2.gz UVUCGTHBWGWLHR-UHFFFAOYSA-N 1 3 320.437 -0.165 20 30 DBEDHO C#CCNC(=O)CNC[C@@H](CC(C)C)NC(=O)[C@@H]1CC[N@H+](C)C1 ZINC001319642834 806399649 /nfs/dbraw/zinc/39/96/49/806399649.db2.gz KVQCZIJDBWNSBK-HUUCEWRRSA-N 1 3 322.453 -0.192 20 30 DBEDHO C#CCNC(=O)CNC[C@@H](CC(C)C)NC(=O)[C@@H]1CC[N@@H+](C)C1 ZINC001319642834 806399659 /nfs/dbraw/zinc/39/96/59/806399659.db2.gz KVQCZIJDBWNSBK-HUUCEWRRSA-N 1 3 322.453 -0.192 20 30 DBEDHO CC(C)[N@H+]1CCCC[C@@H]1C(=O)N[C@H](C)CNCC(=O)NCC#N ZINC001321663951 806654554 /nfs/dbraw/zinc/65/45/54/806654554.db2.gz YAKIQGOKLQCODN-ZIAGYGMSSA-N 1 3 323.441 -0.017 20 30 DBEDHO CC(C)[N@@H+]1CCCC[C@@H]1C(=O)N[C@H](C)CNCC(=O)NCC#N ZINC001321663951 806654558 /nfs/dbraw/zinc/65/45/58/806654558.db2.gz YAKIQGOKLQCODN-ZIAGYGMSSA-N 1 3 323.441 -0.017 20 30 DBEDHO CC(C)[N@H+]1CCC[C@H]1C(=O)N[C@@H](C)CNCC(=O)NCC#N ZINC001321842002 806677987 /nfs/dbraw/zinc/67/79/87/806677987.db2.gz KEDDPRJVHJUZJY-STQMWFEESA-N 1 3 309.414 -0.407 20 30 DBEDHO CC(C)[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C)CNCC(=O)NCC#N ZINC001321842002 806677991 /nfs/dbraw/zinc/67/79/91/806677991.db2.gz KEDDPRJVHJUZJY-STQMWFEESA-N 1 3 309.414 -0.407 20 30 DBEDHO C#CCN1CCC(C(=O)N[C@@H](C)C[NH2+][C@H](C)C(=O)N(C)C)CC1 ZINC001322086853 806708626 /nfs/dbraw/zinc/70/86/26/806708626.db2.gz DSHPNHRPNCZDQF-UONOGXRCSA-N 1 3 322.453 -0.097 20 30 DBEDHO C=CCNC(=O)C[NH2+]C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C ZINC001324131082 806946302 /nfs/dbraw/zinc/94/63/02/806946302.db2.gz UAXNWICGGGMIPI-KGLIPLIRSA-N 1 3 308.426 -0.037 20 30 DBEDHO C#CCNC(=O)CNC[C@H]1CCCN1C(=O)[C@H](C(C)C)[NH+](C)C ZINC001324261549 806957281 /nfs/dbraw/zinc/95/72/81/806957281.db2.gz CJPWWYUSAVPWCX-ZBFHGGJFSA-N 1 3 322.453 -0.097 20 30 DBEDHO C#CCNC(=O)CNC[C@H]1CCCN1C(=O)[C@@H](C(C)C)[NH+](C)C ZINC001324261544 806957568 /nfs/dbraw/zinc/95/75/68/806957568.db2.gz CJPWWYUSAVPWCX-GDBMZVCRSA-N 1 3 322.453 -0.097 20 30 DBEDHO CN1CCC[C@@H]1C(=O)N1CC[C@@](C)(C[NH2+]CC(=O)NCC#N)C1 ZINC001324769859 807005520 /nfs/dbraw/zinc/00/55/20/807005520.db2.gz HEYMYFLTMYBYIF-CJNGLKHVSA-N 1 3 321.425 -0.451 20 30 DBEDHO C#CCNC(=O)CN[C@H](C)CN(C)C(=O)[C@H](C(C)C)[NH+](C)C ZINC001277995894 803740210 /nfs/dbraw/zinc/74/02/10/803740210.db2.gz XXNMBUYXTXRVAW-HIFRSBDPSA-N 1 3 310.442 -0.242 20 30 DBEDHO C#CCNC(=O)C[NH2+][C@H]1C[C@H](C)N(C(=O)CN(C)CCC)C1 ZINC001278418205 803790039 /nfs/dbraw/zinc/79/00/39/803790039.db2.gz ZFYIKAGBGJZCPO-KBPBESRZSA-N 1 3 308.426 -0.343 20 30 DBEDHO COCC#CC[N@@H+]1CC[C@](O)(CNC(=O)[C@H]2CCCCN2C)C1 ZINC001278786815 803825424 /nfs/dbraw/zinc/82/54/24/803825424.db2.gz JYFKXRQPJPJPOV-WBVHZDCISA-N 1 3 323.437 -0.327 20 30 DBEDHO COCC#CC[N@H+]1CC[C@](O)(CNC(=O)[C@H]2CCCCN2C)C1 ZINC001278786815 803825434 /nfs/dbraw/zinc/82/54/34/803825434.db2.gz JYFKXRQPJPJPOV-WBVHZDCISA-N 1 3 323.437 -0.327 20 30 DBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)CC ZINC000303895455 803836473 /nfs/dbraw/zinc/83/64/73/803836473.db2.gz PMVGCDDHAKEKMB-NSHDSACASA-N 1 3 305.448 -0.686 20 30 DBEDHO CCCN(C)CC(=O)N1CCCC[C@@H]1C[NH2+]CC(=O)NCC#N ZINC001280457935 803960827 /nfs/dbraw/zinc/96/08/27/803960827.db2.gz FJYYPPSEYRKCOG-CQSZACIVSA-N 1 3 323.441 -0.061 20 30 DBEDHO COCC#CCNC[C@@H]1CN(C(=O)C2CC[NH+](C)CC2)CCO1 ZINC001280627664 803994694 /nfs/dbraw/zinc/99/46/94/803994694.db2.gz GFBIXWHICMPZBQ-MRXNPFEDSA-N 1 3 323.437 -0.205 20 30 DBEDHO C#CCNC(=O)CN[C@H]1CCN(C(=O)C2(C[NH+](C)C)CC2)[C@@H]1C ZINC001283899918 804604315 /nfs/dbraw/zinc/60/43/15/804604315.db2.gz RKXFDUASEWCGIK-KGLIPLIRSA-N 1 3 320.437 -0.343 20 30 DBEDHO C#CCNC(=O)C[NH2+][C@@H]1C[C@@H](C)N(C(=O)CN(C)C2CCC2)C1 ZINC001283983953 804617574 /nfs/dbraw/zinc/61/75/74/804617574.db2.gz AMCBMAGSWWJRAK-ZIAGYGMSSA-N 1 3 320.437 -0.201 20 30 DBEDHO C#CCNC(=O)CN[C@H]1CN(C(=O)[C@@H]2CC[N@@H+](C)C2)CC1(C)C ZINC001284346107 804688182 /nfs/dbraw/zinc/68/81/82/804688182.db2.gz FTBXSBNPVZQIGL-KGLIPLIRSA-N 1 3 320.437 -0.486 20 30 DBEDHO C#CCNC(=O)CN[C@H]1CN(C(=O)[C@@H]2CC[N@H+](C)C2)CC1(C)C ZINC001284346107 804688186 /nfs/dbraw/zinc/68/81/86/804688186.db2.gz FTBXSBNPVZQIGL-KGLIPLIRSA-N 1 3 320.437 -0.486 20 30 DBEDHO C#CC[N@@H+](C)CCCNC(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C ZINC000826867187 805321779 /nfs/dbraw/zinc/32/17/79/805321779.db2.gz IKDBTSHTLGVZBL-AWEZNQCLSA-N 1 3 323.441 -0.297 20 30 DBEDHO C#CC[N@H+](C)CCCNC(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C ZINC000826867187 805321788 /nfs/dbraw/zinc/32/17/88/805321788.db2.gz IKDBTSHTLGVZBL-AWEZNQCLSA-N 1 3 323.441 -0.297 20 30 DBEDHO C=CCN1CCC(NC(=O)C(=O)N(CC)[C@@H]2CC[NH2+]C2)CC1 ZINC000884642282 807063493 /nfs/dbraw/zinc/06/34/93/807063493.db2.gz FYDVONSBIYSQQZ-CQSZACIVSA-N 1 3 308.426 -0.037 20 30 DBEDHO C=CCN1CCC(NC(=O)C(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]3)CC1 ZINC000884642386 807064407 /nfs/dbraw/zinc/06/44/07/807064407.db2.gz HRJCEHQKBXTRBQ-OKILXGFUSA-N 1 3 306.410 -0.284 20 30 DBEDHO N#CCCC[C@@H](N)C(=O)N1CCCC[C@@H]1CNC(=O)CC[NH3+] ZINC001326312783 807169672 /nfs/dbraw/zinc/16/96/72/807169672.db2.gz GINGFXITACQWKC-CHWSQXEVSA-N 1 3 309.414 -0.146 20 30 DBEDHO C#CCNC(=O)[C@@H](C)N[C@H](C)CN(C)C(=O)C12CC[NH+](CC1)C2 ZINC001331616397 807802652 /nfs/dbraw/zinc/80/26/52/807802652.db2.gz OVWLXHFKPZMTOV-ZIAGYGMSSA-N 1 3 320.437 -0.343 20 30 DBEDHO C#CCN1CCC(C(=O)N2CC[C@@H]([NH2+]CC(=O)NC)[C@@H]2C)CC1 ZINC001331943292 807854303 /nfs/dbraw/zinc/85/43/03/807854303.db2.gz HQXRWFKADWRJKN-DZGCQCFKSA-N 1 3 320.437 -0.343 20 30 DBEDHO CN(C)CC#CC[NH2+]C[C@@H](O)CN1C(=O)c2ccccc2C1=O ZINC001335424994 808287002 /nfs/dbraw/zinc/28/70/02/808287002.db2.gz BQQZXUJMEPEGEC-CYBMUJFWSA-N 1 3 315.373 -0.202 20 30 DBEDHO C=C1[C@H](C(=O)NCCN2CCC2)[C@@H]1C(=O)NCC[NH+]1CCC1 ZINC001339085387 808579204 /nfs/dbraw/zinc/57/92/04/808579204.db2.gz CFIIODJHQDWDGQ-OKILXGFUSA-N 1 3 306.410 -0.568 20 30 DBEDHO C=C1[C@H](C(=O)NCC[NH+]2CCC2)[C@@H]1C(=O)NCCN1CCC1 ZINC001339085387 808579209 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