smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](C(=O)[O-])[C@H](C)O ZINC000026175881 561770843 /nfs/dbraw/zinc/77/08/43/561770843.db2.gz IOJNJBMIKCMCSZ-UTJYPEIASA-N 0 1 662.789 -1.385 1 30 KAEFMN CC(C)C[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@H](C)O)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000026182879 561772071 /nfs/dbraw/zinc/77/20/71/561772071.db2.gz WSQWLXXHWTYRMQ-UTJYPEIASA-N 0 1 662.789 -1.385 1 30 KAEFMN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000026188103 561772967 /nfs/dbraw/zinc/77/29/67/561772967.db2.gz KKUPPLMEDQDAJX-SPGNEWTCSA-N 0 1 648.762 -1.728 1 30 KAEFMN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000026188108 561772971 /nfs/dbraw/zinc/77/29/71/561772971.db2.gz URMUKGRBZYITIR-UTJYPEIASA-N 0 1 662.789 -1.385 1 30 KAEFMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)OC)[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21 ZINC000026383785 561783833 /nfs/dbraw/zinc/78/38/33/561783833.db2.gz PSXYYVPGRFVMCG-KULQGWMCSA-N 0 1 503.578 -2.014 1 30 KAEFMN CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026404608 561789728 /nfs/dbraw/zinc/78/97/28/561789728.db2.gz LWTXVJHXSGIULT-LSBAASHUSA-N 0 1 678.788 -1.310 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026474740 561790938 /nfs/dbraw/zinc/79/09/38/561790938.db2.gz USOHWZFCJKDKGT-SQSAXNKISA-N 0 1 662.789 -1.016 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026477413 561791327 /nfs/dbraw/zinc/79/13/27/561791327.db2.gz AMQMEKUSMSAJDG-JYAZKYGWSA-N 0 1 686.812 -2.643 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026480659 561791654 /nfs/dbraw/zinc/79/16/54/561791654.db2.gz INHNPIMXRNXGCV-GVLREEQHSA-N 0 1 746.867 -2.900 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@H](C)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026480665 561791633 /nfs/dbraw/zinc/79/16/33/561791633.db2.gz INHNPIMXRNXGCV-WEDYCYMYSA-N 0 1 746.867 -2.900 1 30 KAEFMN CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026481388 561791798 /nfs/dbraw/zinc/79/17/98/561791798.db2.gz LWTXVJHXSGIULT-LKTXNROYSA-N 0 1 678.788 -1.310 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026483826 561792160 /nfs/dbraw/zinc/79/21/60/561792160.db2.gz VIEIJOBIEIRJDP-QXMOZHRRSA-N 0 1 732.840 -3.461 1 30 KAEFMN C[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026484274 561792248 /nfs/dbraw/zinc/79/22/48/561792248.db2.gz BBMONCZZNNQBMN-AMGKQAFBSA-N 0 1 634.735 -1.652 1 30 KAEFMN CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026484280 561792226 /nfs/dbraw/zinc/79/22/26/561792226.db2.gz ZAGYVSGPIRPRAM-LSBAASHUSA-N 0 1 662.789 -1.016 1 30 KAEFMN CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026484561 561792292 /nfs/dbraw/zinc/79/22/92/561792292.db2.gz UOWVWFAHGNSJOW-VUBDRERZSA-N 0 1 720.829 -3.558 1 30 KAEFMN CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026484917 561792284 /nfs/dbraw/zinc/79/22/84/561792284.db2.gz LWONOFFADRYPIW-SPHOGXRMSA-N 0 1 630.747 -1.238 1 30 KAEFMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026490299 561793145 /nfs/dbraw/zinc/79/31/45/561793145.db2.gz RUPVYUDSMZJLGB-YFNVTMOMSA-N 0 1 692.775 -4.336 1 30 KAEFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000026657333 561809628 /nfs/dbraw/zinc/80/96/28/561809628.db2.gz JQRCNIGDQPXZHE-LROMGURASA-N 0 1 652.753 -1.625 1 30 KAEFMN NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000026818423 561820677 /nfs/dbraw/zinc/82/06/77/561820677.db2.gz SRDLINCJTYFHGZ-BURNTYAHSA-N 0 1 635.725 -1.672 1 30 KAEFMN CC(C)C[C@@H](NC(=O)[C@@](C)(Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000026827437 561822260 /nfs/dbraw/zinc/82/22/60/561822260.db2.gz IQWXZERGMHWTDQ-COHKBGGASA-N 0 1 662.789 -1.337 1 30 KAEFMN NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000026967651 561830085 /nfs/dbraw/zinc/83/00/85/561830085.db2.gz CBSZMNITQVTRFW-TUFLPTIASA-N 0 1 617.664 -1.814 1 30 KAEFMN NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)[O-] ZINC000026967661 561830082 /nfs/dbraw/zinc/83/00/82/561830082.db2.gz VTUFEALIWMBUMD-TUFLPTIASA-N 0 1 587.682 -2.140 1 30 KAEFMN NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026974958 561830857 /nfs/dbraw/zinc/83/08/57/561830857.db2.gz CDCBARKQXRXFQK-ULQDDVLXSA-N 0 1 520.547 -1.805 1 30 KAEFMN NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000026991791 561832594 /nfs/dbraw/zinc/83/25/94/561832594.db2.gz QZLBJOFEQCESMH-ULQDDVLXSA-N 0 1 520.547 -1.805 1 30 KAEFMN NS(=O)(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000027561368 561870732 /nfs/dbraw/zinc/87/07/32/561870732.db2.gz KUYOUTPLMDMUJP-LUKYLMHMSA-N 0 1 528.613 -1.741 1 30 KAEFMN NS(=O)(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000027561755 561870868 /nfs/dbraw/zinc/87/08/68/561870868.db2.gz KUYOUTPLMDMUJP-QAETUUGQSA-N 0 1 528.613 -1.741 1 30 KAEFMN CC(C)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C[NH2+]1)C(=O)[O-] ZINC000027651015 561876617 /nfs/dbraw/zinc/87/66/17/561876617.db2.gz MQNISDJBVYPDSC-AZXNSQLWSA-N 0 1 643.702 -1.978 1 30 KAEFMN CC(C)[C@H](NC(=S)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027711556 561879773 /nfs/dbraw/zinc/87/97/73/561879773.db2.gz WQTBGBZPZVUZLF-YGQNSOCVSA-N 0 1 695.844 -1.600 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027711662 561879770 /nfs/dbraw/zinc/87/97/70/561879770.db2.gz QTGYDDPHIYRBEZ-YGQNSOCVSA-N 0 1 695.844 -1.600 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=S)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027715640 561880169 /nfs/dbraw/zinc/88/01/69/561880169.db2.gz SNDQPOJHYWAHGO-YGQNSOCVSA-N 0 1 695.844 -1.600 1 30 KAEFMN C[N@H+]1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028766527 561959841 /nfs/dbraw/zinc/95/98/41/561959841.db2.gz KQVGKMTVZYPBNI-LSBAASHUSA-N 0 1 730.780 -3.535 1 30 KAEFMN C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028766527 561959839 /nfs/dbraw/zinc/95/98/39/561959839.db2.gz KQVGKMTVZYPBNI-LSBAASHUSA-N 0 1 730.780 -3.535 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)O[C@H](C(=O)[O-])[C@@H](C)O ZINC000029388767 562016900 /nfs/dbraw/zinc/01/69/00/562016900.db2.gz JONBHXQLHGLATM-UEHMALFGSA-N 0 1 649.746 -1.301 1 30 KAEFMN CC(=O)O[C@@]12C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@@H](O)[C@@H]1C(=C(O)c3c(O)cccc3[C@@]1(C)O)[C@@H]2O ZINC000040609596 562078550 /nfs/dbraw/zinc/07/85/50/562078550.db2.gz BXYHRZREDVXXFI-YFHXNCIMSA-N 0 1 504.492 -1.508 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@H](C)O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000043531929 562649218 /nfs/dbraw/zinc/64/92/18/562649218.db2.gz HLIFUUVAYRIKEL-SFOIOBPVSA-N 0 1 624.765 -2.400 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000043532313 562649369 /nfs/dbraw/zinc/64/93/69/562649369.db2.gz PTPUCXITLZRKFR-DOZDZGCYSA-N 0 1 619.745 -1.097 1 30 KAEFMN C[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000043815458 562650899 /nfs/dbraw/zinc/65/08/99/562650899.db2.gz BBMONCZZNNQBMN-YYDGMXKLSA-N 0 1 634.735 -1.652 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH+](C)C)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000049672571 562668329 /nfs/dbraw/zinc/66/83/29/562668329.db2.gz QZHXHKOEPPSIQJ-LENLALOCSA-N 0 1 707.830 -1.798 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])[C@@H](C)CC)C(=O)NCC(=O)[O-] ZINC000049759898 562676110 /nfs/dbraw/zinc/67/61/10/562676110.db2.gz MOEJYNXMIDXERZ-BOPJXXHASA-N 0 1 728.853 -3.872 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049776291 562679314 /nfs/dbraw/zinc/67/93/14/562679314.db2.gz KMHPQCGAXNQZSY-YSXBZUGOSA-N 0 1 672.788 -1.974 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049881787 562691155 /nfs/dbraw/zinc/69/11/55/562691155.db2.gz RWDHBZYQKRQUGI-DNCCFGNJSA-N 0 1 560.722 -1.746 1 30 KAEFMN NC(=[NH2+])NCCC[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000049926496 562694700 /nfs/dbraw/zinc/69/47/00/562694700.db2.gz QJJYDEMCVRHIMY-LJDSDSDDSA-N 0 1 712.787 -6.219 1 30 KAEFMN NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000049938370 562695197 /nfs/dbraw/zinc/69/51/97/562695197.db2.gz UMNQANYFRLLLGO-ATIWLJMLSA-N 0 1 643.724 -3.508 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000049938420 562695304 /nfs/dbraw/zinc/69/53/04/562695304.db2.gz DPOUJFDXAWRXAY-WMBWNXPESA-N 0 1 622.724 -2.949 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)C[C@H](Cc1ccccc1)C(=O)[O-] ZINC000058614279 562701014 /nfs/dbraw/zinc/70/10/14/562701014.db2.gz USOHWZFCJKDKGT-KQWWLPFYSA-N 0 1 662.789 -1.016 1 30 KAEFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C ZINC000073198625 562735788 /nfs/dbraw/zinc/73/57/88/562735788.db2.gz AEYIBAPLFDNVGD-JMMIECQRSA-N 0 1 551.645 -1.691 1 30 KAEFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C ZINC000073198626 562735730 /nfs/dbraw/zinc/73/57/30/562735730.db2.gz RAGGAKACRGQVDL-KELSAIANSA-N 0 1 585.662 -1.494 1 30 KAEFMN C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C(CC)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507212 291605915 /nfs/dbraw/zinc/60/59/15/291605915.db2.gz HSIAPDIOCNSAET-HLPJSBRYSA-N 0 1 632.683 -1.090 1 30 biogenic,in-vitro KAEFMN C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]3(C=C4C=C(C(C)C)[NH2+]C4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507236 291605434 /nfs/dbraw/zinc/60/54/34/291605434.db2.gz XVRUJNYKFPOMPT-YOMXCHFWSA-N 0 1 620.672 -1.063 1 30 biogenic,in-vitro KAEFMN C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]34OC=C5[NH2+]C(CC)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507270 291605909 /nfs/dbraw/zinc/60/59/09/291605909.db2.gz AELRYWMZHJHVST-WNKQQHIHSA-N 0 1 574.603 -1.233 1 30 biogenic,in-vitro KAEFMN C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]3(C=C4C=C[NH2+]C4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507307 291605917 /nfs/dbraw/zinc/60/59/17/291605917.db2.gz VLTHVSXXZCOYTL-ZDKDYMKHSA-N 0 1 578.591 -2.186 1 30 biogenic,in-vitro KAEFMN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=C4C=C[NH2+]C4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507322 560074355 /nfs/dbraw/zinc/07/43/55/560074355.db2.gz MKZZPYKRJMQYLX-ZWHNZBDLSA-N 0 1 548.565 -1.549 1 30 biogenic,in-vitro KAEFMN C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]2(C=C3C=C[NH2+]C3=CO2)[C@H](O)[C@H]1O ZINC000085507350 560074353 /nfs/dbraw/zinc/07/43/53/560074353.db2.gz IJRDNDGHCLDQBU-YNOXVEFVSA-N 0 1 574.603 -1.159 1 30 biogenic,in-vitro KAEFMN C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]3(C=C4C=C[NH2+]C4=CO3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507357 291605919 /nfs/dbraw/zinc/60/59/19/291605919.db2.gz YLNZDEVFIGVPJT-GZCILSOOSA-N 0 1 520.511 -2.329 1 30 biogenic,in-vitro KAEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000095538189 562754547 /nfs/dbraw/zinc/75/45/47/562754547.db2.gz MFAPEKVFQWZGND-SNHWRDITSA-N 0 1 773.878 -1.132 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095540288 562755646 /nfs/dbraw/zinc/75/56/46/562755646.db2.gz AXKHTOBTMJKWRX-WPMUBMLPSA-N 0 1 794.911 -2.499 1 30 KAEFMN CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000095541555 562756216 /nfs/dbraw/zinc/75/62/16/562756216.db2.gz HANIEMUKDHKKPT-RYWAYVEBSA-N 0 1 775.890 -2.666 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095542055 562756476 /nfs/dbraw/zinc/75/64/76/562756476.db2.gz BCHVKUVQDQXVEK-QCOJBMJGSA-N 0 1 762.910 -2.579 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095543951 562757553 /nfs/dbraw/zinc/75/75/53/562757553.db2.gz STFBDUBSJWHKET-QCOJBMJGSA-N 0 1 760.894 -2.696 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095608005 562783310 /nfs/dbraw/zinc/78/33/10/562783310.db2.gz MPMLPBPNHLTRGO-NWJYYLABSA-N 0 1 762.910 -2.361 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@H](C)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095608006 562783291 /nfs/dbraw/zinc/78/32/91/562783291.db2.gz MPMLPBPNHLTRGO-GSAYKZDLSA-N 0 1 762.910 -2.361 1 30 KAEFMN CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610176 562784240 /nfs/dbraw/zinc/78/42/40/562784240.db2.gz IBSSPYAGEMWLBR-NRQMHRBESA-N 0 1 814.905 -1.234 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095610251 562784271 /nfs/dbraw/zinc/78/42/71/562784271.db2.gz KBWQFFKVPUVNJB-XYDUZDRQSA-N 0 1 762.910 -2.531 1 30 KAEFMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(N)=O ZINC000095611940 562785173 /nfs/dbraw/zinc/78/51/73/562785173.db2.gz YAGSAYVQOAOBSK-AQRCPPRCSA-N 0 1 816.020 -2.004 1 30 KAEFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095614435 562786600 /nfs/dbraw/zinc/78/66/00/562786600.db2.gz MPKPUUMTVWCUNT-QCOJBMJGSA-N 0 1 762.910 -2.579 1 30 KAEFMN CC(C)C[C@H](NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095614764 562786850 /nfs/dbraw/zinc/78/68/50/562786850.db2.gz XEIPCRKHBIUXOB-QCOJBMJGSA-N 0 1 762.910 -2.879 1 30 KAEFMN Cc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(=O)[O-])cc1 ZINC000096902818 562797670 /nfs/dbraw/zinc/79/76/70/562797670.db2.gz HLPZGUIVQKLMNC-AQBORDMYSA-N 0 1 677.804 -1.798 1 30 KAEFMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096902864 562797720 /nfs/dbraw/zinc/79/77/20/562797720.db2.gz SLTXGRFRNCTBKO-XMKWUEEFSA-N 0 1 827.941 -3.750 1 30 KAEFMN CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000096902895 562797738 /nfs/dbraw/zinc/79/77/38/562797738.db2.gz DVLARHZYHPIMIT-KGJIALSRSA-N 0 1 634.735 -2.118 1 30 KAEFMN C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000096904309 562798273 /nfs/dbraw/zinc/79/82/73/562798273.db2.gz VUEMSYBLOKDNKF-XMKWUEEFSA-N 0 1 827.941 -3.750 1 30 KAEFMN CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000161290681 562849148 /nfs/dbraw/zinc/84/91/48/562849148.db2.gz WYMJAGRHDJNLNY-QRZAQWHPSA-N 0 1 706.846 -2.294 1 30 KAEFMN CC(=O)O[C@@]12C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@@H](O)[C@@H]1C(=C(O)c3c(O)cccc3[C@@]1(C)O)[C@@H]2O ZINC000169303726 562853229 /nfs/dbraw/zinc/85/32/29/562853229.db2.gz BXYHRZREDVXXFI-MKVAMUHNSA-N 0 1 504.492 -1.508 1 30 KAEFMN C=C1C(=O)C2=C(C(O)=C1NC[C@H](O)CCCC[C@H](O)CNC1=C(C)C(=O)C3=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]4N[C@H]4CN31)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000169317543 562855955 /nfs/dbraw/zinc/85/59/55/562855955.db2.gz NPNGSECVWABGRV-UMBPYZGVSA-N 0 1 810.862 -2.745 1 30 KAEFMN CC(=O)O[C@@]12C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@@H](O)[C@@H]1C(=C(O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000194949415 562871493 /nfs/dbraw/zinc/87/14/93/562871493.db2.gz BXYHRZREDVXXFI-XLJBEALDSA-N 0 1 504.492 -1.508 1 30 KAEFMN N=C1N[C@H](O)N([C@H]2C=C[C@H](NC(=O)[C@@H](N)CO)[C@H]([C@](O)(C[C@@H](O)CNC(N)=[NH2+])C(=O)[O-])O2)C=C1CO ZINC000211482221 562877096 /nfs/dbraw/zinc/87/70/96/562877096.db2.gz AEVNGQKCBVULBP-YCMUTXHNSA-N 0 1 516.512 -6.263 1 30 KAEFMN