smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCC[C@@H](c1ccc(C)cc1)[N+](C)(C)C ZINC000001999365 717091933 /nfs/dbraw/zinc/09/19/33/717091933.db2.gz YTPPIAQYUNXREO-QFIPXVFZSA-N 1 0 318.569 6.663 1 30 in-man DKEFRO CCCCCCCCCCC[C@H](c1ccc(C)cc1)[N+](C)(C)C ZINC000001999366 717092063 /nfs/dbraw/zinc/09/20/63/717092063.db2.gz YTPPIAQYUNXREO-JOCHJYFZSA-N 1 0 318.569 6.663 1 30 in-man DKEFRO CCCCCCCCCCCC[N+](CCC)(CCC)CCC ZINC000014096294 181924952 /nfs/dbraw/zinc/92/49/52/181924952.db2.gz AMIYMOBCVUMAIJ-UHFFFAOYSA-N 1 0 312.606 6.954 1 30 DKEFRO CCCCO/N=C1\CCCC2=C1CC[C@H]([NH+](CCC)CCC)C2 ZINC000027415794 182472076 /nfs/dbraw/zinc/47/20/76/182472076.db2.gz RUTZPSMGMJGJHC-MKSIGINJSA-N 1 0 320.521 5.314 1 30 DKEFRO CCC[NH+](CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(C)(C)C)C1 ZINC000027423546 182472368 /nfs/dbraw/zinc/47/23/68/182472368.db2.gz ISVSGJNCZPOZQF-RWNPKEDZSA-N 1 0 320.521 5.313 1 30 DKEFRO CCCCCCC[N@H+](CC)CCCCc1ccc([N+](=O)[O-])cc1 ZINC000036126629 182805290 /nfs/dbraw/zinc/80/52/90/182805290.db2.gz YTYATOMQOOFRNA-UHFFFAOYSA-N 1 0 320.477 5.210 1 30 in-vitro DKEFRO CCCCCCCCCCCCCCC[C@@H](C)C1=[NH+]CCN1 ZINC000038142110 520006422 /nfs/dbraw/zinc/00/64/22/520006422.db2.gz PMMGAGVYCSUSTD-LJQANCHMSA-N 1 0 308.554 6.106 1 30 DKEFRO CCCCCCCCCCCCCCC[C@H](C)C1=[NH+]CCN1 ZINC000038142111 520006285 /nfs/dbraw/zinc/00/62/85/520006285.db2.gz PMMGAGVYCSUSTD-IBGZPJMESA-N 1 0 308.554 6.106 1 30 DKEFRO CCCCCCCCCCCCCC[N+](CC)(CC)CCO ZINC000038158622 717125662 /nfs/dbraw/zinc/12/56/62/717125662.db2.gz YEZGRIJRUHRZHV-UHFFFAOYSA-N 1 0 314.578 5.536 1 30 DKEFRO C[N+](C)(CCCCCCCCCCCS)Cc1ccccc1 ZINC000040918595 717127714 /nfs/dbraw/zinc/12/77/14/717127714.db2.gz IGDQQGFORAFMLH-UHFFFAOYSA-O 1 0 322.582 5.704 1 30 DKEFRO CCCCCCCCCCCCCCCCCC[C@H]([NH3+])CO ZINC000042784650 183309155 /nfs/dbraw/zinc/30/91/55/183309155.db2.gz QYARWNWHFURUOU-FQEVSTJZSA-N 1 0 313.570 5.958 1 30 DKEFRO CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])CO ZINC000042784651 183309337 /nfs/dbraw/zinc/30/93/37/183309337.db2.gz QYARWNWHFURUOU-HXUWFJFHSA-N 1 0 313.570 5.958 1 30 DKEFRO CCCCCCCCn1ccc(=[NH+]C[C@@H](CC)CCCC)cc1 ZINC000042967127 183324095 /nfs/dbraw/zinc/32/40/95/183324095.db2.gz WPBTUELOVPJSCU-FQEVSTJZSA-N 1 0 318.549 5.966 1 30 DKEFRO CCCCCCCCn1ccc(=[NH+]C[C@H](CC)CCCC)cc1 ZINC000042967129 183324233 /nfs/dbraw/zinc/32/42/33/183324233.db2.gz WPBTUELOVPJSCU-HXUWFJFHSA-N 1 0 318.549 5.966 1 30 DKEFRO CCCCCCCCC[NH+]=c1ccn(CCCCCCC)cc1 ZINC000042988651 183326258 /nfs/dbraw/zinc/32/62/58/183326258.db2.gz SZVHBSKCPPYHOU-UHFFFAOYSA-N 1 0 318.549 6.110 1 30 DKEFRO CCCCCCCC[NH+]=c1ccn(C[C@@H](CC)CCCC)cc1 ZINC000042989902 183326080 /nfs/dbraw/zinc/32/60/80/183326080.db2.gz PIHCDDDOATYACV-FQEVSTJZSA-N 1 0 318.549 5.966 1 30 DKEFRO CCCCCCCC[NH+]=c1ccn(C[C@H](CC)CCCC)cc1 ZINC000042989904 183326252 /nfs/dbraw/zinc/32/62/52/183326252.db2.gz PIHCDDDOATYACV-HXUWFJFHSA-N 1 0 318.549 5.966 1 30 DKEFRO CCCCCCCCCn1ccc(=[NH+]CCCCCCC)cc1 ZINC000042990170 183326152 /nfs/dbraw/zinc/32/61/52/183326152.db2.gz LHTFPRLGBSJYHF-UHFFFAOYSA-N 1 0 318.549 6.110 1 30 DKEFRO CCCCCCCCCCCC(=O)OC[N+]12CCC(CC1)CC2 ZINC000043397035 717129043 /nfs/dbraw/zinc/12/90/43/717129043.db2.gz RPLMNUVGVVIGOS-UHFFFAOYSA-N 1 0 324.529 5.039 1 30 DKEFRO CCCCCCCCCCCCCC[C@@H](CO)[NH2+]CCCC ZINC000043552539 183370887 /nfs/dbraw/zinc/37/08/87/183370887.db2.gz OQEVREQISPKKPZ-FQEVSTJZSA-N 1 0 313.570 5.828 1 30 DKEFRO CCCCCCCCCCCCCC[C@H](CO)[NH2+]CCCC ZINC000043552541 183370916 /nfs/dbraw/zinc/37/09/16/183370916.db2.gz OQEVREQISPKKPZ-HXUWFJFHSA-N 1 0 313.570 5.828 1 30 DKEFRO CCCCCCCCCCCCCCCC[N+](C)(CC)CC ZINC000049680020 717129998 /nfs/dbraw/zinc/12/99/98/717129998.db2.gz MNLDBQOQUVHUBU-UHFFFAOYSA-N 1 0 312.606 6.954 1 30 DKEFRO CCCCCCCCCCCCCCCC[N+]1(C)CCCCC1 ZINC000049695042 717129877 /nfs/dbraw/zinc/12/98/77/717129877.db2.gz BXVVYPVVDLGLPF-UHFFFAOYSA-N 1 0 324.617 7.098 1 30 DKEFRO CCCCCC#CC[n+]1ccn(CCCCCCCCC)c1C ZINC000066074363 184386927 /nfs/dbraw/zinc/38/69/27/184386927.db2.gz QSFMKQMSKGHULK-UHFFFAOYSA-N 1 0 317.541 5.418 1 30 DKEFRO C=CCC1=C[C@@H]2Cc3[nH+]c4cc(Cl)ccc4c(N)c3[C@H](C1)C2 ZINC000066076440 184386861 /nfs/dbraw/zinc/38/68/61/184386861.db2.gz KTAWJILWMNLKGS-QWHCGFSZSA-N 1 0 310.828 5.023 1 30 DKEFRO C=CCC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(N)c3[C@@H](C1)C2 ZINC000066076442 184387265 /nfs/dbraw/zinc/38/72/65/184387265.db2.gz KTAWJILWMNLKGS-OLZOCXBDSA-N 1 0 310.828 5.023 1 30 DKEFRO CCCCCCCCCCCn1c(N)[nH+]cc1-c1ccccc1 ZINC000066104067 184389943 /nfs/dbraw/zinc/38/99/43/184389943.db2.gz OESLQCKUBABDLS-UHFFFAOYSA-N 1 0 313.489 5.663 1 30 DKEFRO CCCCCCCCn1c(N)[nH+]cc1-c1ccc(Cl)cc1 ZINC000066112472 184390692 /nfs/dbraw/zinc/39/06/92/184390692.db2.gz XMSUHDOMYAFDJM-UHFFFAOYSA-N 1 0 305.853 5.146 1 30 DKEFRO CCCCCCCCCCn1c(N)[nH+]cc1CCCCCC ZINC000072104847 191036437 /nfs/dbraw/zinc/03/64/37/191036437.db2.gz BKRYJHZLHZXBDJ-UHFFFAOYSA-N 1 0 307.526 5.729 1 30 DKEFRO CCCCCCCCCCOc1ccc(C[N+](C)(C)C)cc1 ZINC000072105369 717133549 /nfs/dbraw/zinc/13/35/49/717133549.db2.gz AVXOJHZPNVLXPD-UHFFFAOYSA-N 1 0 306.514 5.412 1 30 DKEFRO CCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 ZINC000072136460 191046926 /nfs/dbraw/zinc/04/69/26/191046926.db2.gz FLBSCVODOFZYJW-UHFFFAOYSA-O 1 0 319.472 5.596 1 30 DKEFRO CCCCCCCCCCCCCC[C@H](O)C[NH+](CC)CC ZINC000073197002 191291241 /nfs/dbraw/zinc/29/12/41/191291241.db2.gz VMYZIFSDEGECHP-FQEVSTJZSA-N 1 0 313.570 5.780 1 30 DKEFRO CCCCCCCCCCCCCC[C@@H](O)C[NH+](CC)CC ZINC000073197003 191291047 /nfs/dbraw/zinc/29/10/47/191291047.db2.gz VMYZIFSDEGECHP-HXUWFJFHSA-N 1 0 313.570 5.780 1 30 DKEFRO Clc1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1 ZINC000073241546 191295862 /nfs/dbraw/zinc/29/58/62/191295862.db2.gz FRGJNXVNXKXUJQ-UHFFFAOYSA-N 1 0 303.793 5.367 1 30 DKEFRO CCCCCCCCCCCCCCCC[C@@H](CO)[NH2+]CC ZINC000082151952 192362222 /nfs/dbraw/zinc/36/22/22/192362222.db2.gz SZIMUGUPXBFLOB-FQEVSTJZSA-N 1 0 313.570 5.828 1 30 DKEFRO CCCCCCCCCCCCCCCC[C@H](CO)[NH2+]CC ZINC000082151956 192361902 /nfs/dbraw/zinc/36/19/02/192361902.db2.gz SZIMUGUPXBFLOB-HXUWFJFHSA-N 1 0 313.570 5.828 1 30 DKEFRO CCCCCCCCCCCCCCCC(=O)OCCC[NH3+] ZINC000084653931 192451006 /nfs/dbraw/zinc/45/10/06/192451006.db2.gz LYSXVMBEZOZVNS-UHFFFAOYSA-N 1 0 313.526 5.360 1 30 DKEFRO CCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21 ZINC000084670087 717135787 /nfs/dbraw/zinc/13/57/87/717135787.db2.gz VVIVXLSMCQKHBD-UHFFFAOYSA-N 1 0 301.498 5.208 1 30 DKEFRO CCCCCCCCn1c(C[N+](C)(C)C)cc2ccccc21 ZINC000084671427 717135751 /nfs/dbraw/zinc/13/57/51/717135751.db2.gz ZMEPDBLHQRCSGY-UHFFFAOYSA-N 1 0 301.498 5.208 1 30 DKEFRO CCCCCCCCn1cc(CC[N+](C)(C)C)c2ccccc21 ZINC000084687947 717136226 /nfs/dbraw/zinc/13/62/26/717136226.db2.gz MFUYUTIEVWSBRZ-UHFFFAOYSA-N 1 0 315.525 5.251 1 30 DKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C[NH3+])CCC1CCCC1 ZINC000085545022 290939923 /nfs/dbraw/zinc/93/99/23/290939923.db2.gz KWOYHZQGBGLXLM-FVPQRIFUSA-N 1 0 301.518 5.160 1 30 biogenic,in-vitro DKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2(C[NH3+])CCC ZINC000085545038 290939921 /nfs/dbraw/zinc/93/99/21/290939921.db2.gz WWFCGZKHSIEJPS-JVTHYKSUSA-N 1 0 315.545 5.550 1 30 biogenic,in-vitro DKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@H]([NH2+]C)C1 ZINC000085545045 290939920 /nfs/dbraw/zinc/93/99/20/290939920.db2.gz HTOIFBCDXXYTKP-FNUNUKEPSA-N 1 0 301.518 5.029 1 30 biogenic,in-vitro DKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC(C[NH2+]C3(C)CCCC3)=CC(C)=C2C1 ZINC000085550181 560071770 /nfs/dbraw/zinc/07/17/70/560071770.db2.gz UBAASJQYCWHYFN-CTNGQTDRSA-N 1 0 313.529 5.938 1 30 biogenic,in-vitro DKEFRO C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C(C[NH2+]CC)C23CCCC3)C1 ZINC000085550191 560071848 /nfs/dbraw/zinc/07/18/48/560071848.db2.gz YZZFMFPDIOPBSH-WIYYLYMNSA-N 1 0 313.529 5.795 1 30 biogenic,in-vitro DKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC(C[NH2+]C3CCCCC3)=CC(C)=C2C1 ZINC000085550221 560071781 /nfs/dbraw/zinc/07/17/81/560071781.db2.gz OVWBANAWDJXNHJ-KNQAVFIVSA-N 1 0 313.529 5.938 1 30 biogenic,in-vitro DKEFRO CC[C@@H](c1cccc2ccccc21)[N@H+](C)C/C=C/C#CC(C)(C)C ZINC000095556581 185379804 /nfs/dbraw/zinc/37/98/04/185379804.db2.gz ZXLPPVNJNQKRNN-NDEHPHGNSA-N 1 0 319.492 5.828 1 30 DKEFRO CC[C@H](c1cccc2ccccc21)[N@H+](C)C/C=C/C#CC(C)(C)C ZINC000095556582 185379795 /nfs/dbraw/zinc/37/97/95/185379795.db2.gz ZXLPPVNJNQKRNN-ICKBMGCOSA-N 1 0 319.492 5.828 1 30 DKEFRO CCCCCCC#Cc1cccc(C#CCCCCCC)[n+]1C ZINC000095583683 185381264 /nfs/dbraw/zinc/38/12/64/185381264.db2.gz UIVISUYKTMZTHH-UHFFFAOYSA-N 1 0 310.505 5.155 1 30 DKEFRO CCCCCCCCc1cccc(CCCCCCCC)[n+]1C ZINC000095584429 185381571 /nfs/dbraw/zinc/38/15/71/185381571.db2.gz RGJPVXZRANDMOK-UHFFFAOYSA-N 1 0 318.569 6.317 1 30 DKEFRO CCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21 ZINC000096928478 185392255 /nfs/dbraw/zinc/39/22/55/185392255.db2.gz MIVXZHDJYVQCES-UHFFFAOYSA-N 1 0 300.510 6.223 1 30 DKEFRO CC1(C)c2ccccc2[NH+]=C1/C=C/c1c[nH]c2cccc(C#N)c12 ZINC000096934737 185392715 /nfs/dbraw/zinc/39/27/15/185392715.db2.gz BMAHVWWPCDHUCJ-ZHACJKMWSA-N 1 0 311.388 5.117 1 30 DKEFRO CCCCCCCCCCCCCC[N+](C)(C)CCN(C)C ZINC000103233694 717146054 /nfs/dbraw/zinc/14/60/54/717146054.db2.gz VFLZVWQRHVVWPF-UHFFFAOYSA-N 1 0 313.594 5.326 1 30 DKEFRO CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1 ZINC000103242434 717146605 /nfs/dbraw/zinc/14/66/05/717146605.db2.gz AMXUYPNCPDZBFZ-UHFFFAOYSA-N 1 0 320.928 5.519 1 30 DKEFRO C[C@@H](NC1=[NH+]CCCCC1)c1ccc2c(ccc3ccccc32)c1 ZINC000169326624 197741677 /nfs/dbraw/zinc/74/16/77/197741677.db2.gz VZBQWEHAPIOQNZ-MRXNPFEDSA-N 1 0 316.448 5.616 1 30 DKEFRO C[C@@H](NC1=[NH+]CCCCC1)c1ccc2oc3ccccc3c2c1 ZINC000169326627 197741620 /nfs/dbraw/zinc/74/16/20/197741620.db2.gz PCHQXSHARIXMPH-CQSZACIVSA-N 1 0 306.409 5.209 1 30 DKEFRO CCCCCCCc1cc(C)ccc1OCC[NH+](CC)CC ZINC000169332257 197742936 /nfs/dbraw/zinc/74/29/36/197742936.db2.gz DJVKFUPYIRGMJF-UHFFFAOYSA-N 1 0 305.506 5.229 1 30 DKEFRO CCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl ZINC000169332817 717155540 /nfs/dbraw/zinc/15/55/40/717155540.db2.gz QNIBZEROGAOEFU-UHFFFAOYSA-N 1 0 310.933 6.057 1 30 DKEFRO CCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000169337857 717155961 /nfs/dbraw/zinc/15/59/61/717155961.db2.gz SMMINLXLSWKUTB-UHFFFAOYSA-N 1 0 310.933 6.057 1 30 DKEFRO CCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000169337866 717156046 /nfs/dbraw/zinc/15/60/46/717156046.db2.gz INKRVBXJROGKQW-UHFFFAOYSA-N 1 0 321.485 5.312 1 30 DKEFRO CCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl ZINC000169337878 717156000 /nfs/dbraw/zinc/15/60/00/717156000.db2.gz MFUINIHCWCXOGY-UHFFFAOYSA-N 1 0 317.324 5.930 1 30 DKEFRO CCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000169337891 717156016 /nfs/dbraw/zinc/15/60/16/717156016.db2.gz IBNACUWSCOMKQH-UHFFFAOYSA-N 1 0 317.324 5.930 1 30 DKEFRO CCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2 ZINC000169337908 717155997 /nfs/dbraw/zinc/15/59/97/717155997.db2.gz WSFUDGJJLANMBT-UHFFFAOYSA-N 1 0 320.497 5.132 1 30 DKEFRO CCCCCC#CC[N+]1(CCCCC[Si](C)(C)C)CCCC1 ZINC000195392826 201386220 /nfs/dbraw/zinc/38/62/20/201386220.db2.gz JNDZHKZNFLTAMN-UHFFFAOYSA-N 1 0 322.633 5.689 1 30 DKEFRO CCCCCCCCn1cc[n+](CCCC[Si](C)(C)C)c1 ZINC000195397196 201386545 /nfs/dbraw/zinc/38/65/45/201386545.db2.gz WLSVKSQBQYJJMW-UHFFFAOYSA-N 1 0 309.594 5.255 1 30 DKEFRO CCCCCCCN1C(Nc2ccccc2)=[NH+]C[C@@H]1CC(C)C ZINC000038144584 182993666 /nfs/dbraw/zinc/99/36/66/182993666.db2.gz QXUKVIGEIGRVAI-IBGZPJMESA-N 1 0 315.505 5.155 3 30 DKEFRO