smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(CCC)[P+](C)(N(CCC)CCC)N(CCC)CCC ZINC000005002950 210356803 /nfs/dbraw/zinc/35/68/03/210356803.db2.gz MXDAMLZEMXQJHL-UHFFFAOYSA-N 1 0 346.564 5.745 1 30 EKEFRO Clc1cccc(C#CCC[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013798544 211640347 /nfs/dbraw/zinc/64/03/47/211640347.db2.gz QZCFWXKDDJAIKH-UHFFFAOYSA-N 1 0 337.894 5.036 1 30 EKEFRO Clc1ccccc1C#CCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000013798547 211640863 /nfs/dbraw/zinc/64/08/63/211640863.db2.gz HFJVPSPTCZRVFK-UHFFFAOYSA-N 1 0 337.894 5.036 1 30 EKEFRO C[C@@H]1CCC[C@@H](C)[NH+]1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000013859986 211652549 /nfs/dbraw/zinc/65/25/49/211652549.db2.gz RGULNTQENHHTRC-RTBURBONSA-N 1 0 348.490 5.257 1 30 EKEFRO CCC[NH+]=C1Nc2ccccc2[C@@H]2c3cccc(NC)c3[C@H](C)C[C@]12C ZINC000026753191 202147726 /nfs/dbraw/zinc/14/77/26/202147726.db2.gz LLNAYFLFNYWRLQ-AECOYVPUSA-N 1 0 347.506 5.608 1 30 EKEFRO C[N@H+](CCC#CC(C)(C)c1ccccc1)Cc1cccc2ccccc21 ZINC000027704782 212573809 /nfs/dbraw/zinc/57/38/09/212573809.db2.gz ALGWIUDMAZZTBC-UHFFFAOYSA-N 1 0 341.498 5.643 1 30 EKEFRO CC[n+]1c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc2c1-c1ccccc1 ZINC000027982274 202162724 /nfs/dbraw/zinc/16/27/24/202162724.db2.gz IMFJTOBLMOJLDM-UHFFFAOYSA-O 1 0 340.410 5.491 1 30 EKEFRO C=CC[C@@H]([NH2+]Cc1ccccc1)c1cn(C(=O)OCC)c2ccccc12 ZINC000028646644 212629829 /nfs/dbraw/zinc/62/98/29/212629829.db2.gz CDDPWFZMNQIGMN-HXUWFJFHSA-N 1 0 348.446 5.053 1 30 EKEFRO CC[NH+](CC)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1 ZINC000028901415 202178623 /nfs/dbraw/zinc/17/86/23/202178623.db2.gz JPXFWLSXGHUHRY-UHFFFAOYSA-N 1 0 328.459 5.263 1 30 EKEFRO C=C(C[n+]1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000029134986 212654056 /nfs/dbraw/zinc/65/40/56/212654056.db2.gz QVBRNAUYUYXOOV-UHFFFAOYSA-N 1 0 348.469 6.022 1 30 EKEFRO C[C@@H](C/C=C/C#CC(C)(C)[N+](C)(C)C)Cc1cccc2ccccc21 ZINC000029489383 717119217 /nfs/dbraw/zinc/11/92/17/717119217.db2.gz MJWJOICJNMHXRL-DUIUGDAFSA-N 1 0 334.527 5.453 1 30 EKEFRO C[C@H](C/C=C/C#CC(C)(C)[N+](C)(C)C)Cc1cccc2ccccc21 ZINC000029489386 717119539 /nfs/dbraw/zinc/11/95/39/717119539.db2.gz MJWJOICJNMHXRL-AQKVLALTSA-N 1 0 334.527 5.453 1 30 EKEFRO C[C@@H]1CCC[C@@H](C)[NH+]1CCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000029550422 202188963 /nfs/dbraw/zinc/18/89/63/202188963.db2.gz WFBVROBGIJUFKZ-NHCUHLMSSA-N 1 0 346.518 5.539 1 30 EKEFRO CCCCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 ZINC000036079852 717125056 /nfs/dbraw/zinc/12/50/56/717125056.db2.gz KAGITVALOUQKOC-OAQYLSRUSA-N 1 0 342.588 5.263 1 30 EKEFRO CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 ZINC000036079853 717125290 /nfs/dbraw/zinc/12/52/90/717125290.db2.gz KAGITVALOUQKOC-NRFANRHFSA-N 1 0 342.588 5.263 1 30 EKEFRO CCCCCCCC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C ZINC000036126872 213071175 /nfs/dbraw/zinc/07/11/75/213071175.db2.gz KRRIOBULVTVQLP-WTNAPCKOSA-N 1 0 329.528 5.277 1 30 EKEFRO CCCCCCCC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C ZINC000036126875 213071004 /nfs/dbraw/zinc/07/10/04/213071004.db2.gz KRRIOBULVTVQLP-HSQYWUDLSA-N 1 0 329.528 5.277 1 30 EKEFRO CCCCCCCCCC[NH+]1CCN(c2cccc3ccoc32)CC1 ZINC000036187763 534982801 /nfs/dbraw/zinc/98/28/01/534982801.db2.gz NTQQOUFYDMGINO-UHFFFAOYSA-N 1 0 342.527 5.696 1 30 EKEFRO CCCCCCC[N@@H+]1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC ZINC000036221479 202319578 /nfs/dbraw/zinc/31/95/78/202319578.db2.gz LITCAKDCGXFMNT-XKCSPQBFSA-N 1 0 345.571 6.131 1 30 EKEFRO CCC[NH+](CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(=O)C(C)(C)C)C1 ZINC000036463442 213099305 /nfs/dbraw/zinc/09/93/05/213099305.db2.gz KXLNWWPQIFOPEF-QGSQVHNNSA-N 1 0 348.531 5.087 1 30 EKEFRO CCC[NH+](CCC)[C@H]1CCC2=C(CCC/C2=N\OC(=O)C(C)(C)C)C1 ZINC000036463443 202326272 /nfs/dbraw/zinc/32/62/72/202326272.db2.gz KXLNWWPQIFOPEF-XENKUQMPSA-N 1 0 348.531 5.087 1 30 EKEFRO CCCCCCCCCCCCCC[C@@H](CO)[NH2+]CCCCCC ZINC000038152004 213203938 /nfs/dbraw/zinc/20/39/38/213203938.db2.gz YMPVPXCPOKBOON-QFIPXVFZSA-N 1 0 341.624 6.608 1 30 EKEFRO CCCCCCCCCCCCCC[C@H](CO)[NH2+]CCCCCC ZINC000038152005 213203804 /nfs/dbraw/zinc/20/38/04/213203804.db2.gz YMPVPXCPOKBOON-JOCHJYFZSA-N 1 0 341.624 6.608 1 30 EKEFRO CCCCCCCCCCCCCCCCCCC([NH3+])(CO)CO ZINC000038154246 213203798 /nfs/dbraw/zinc/20/37/98/213203798.db2.gz QZYAIOMYEGPVPF-UHFFFAOYSA-N 1 0 343.596 5.320 1 30 EKEFRO C[N@@H+](Cc1ccccc1)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 ZINC000038618236 213217481 /nfs/dbraw/zinc/21/74/81/213217481.db2.gz KYSRSAQLNLJEGN-FPOVZHCZSA-N 1 0 343.474 5.055 1 30 EKEFRO C[N@@H+](Cc1ccccc1)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc21 ZINC000038929087 213230630 /nfs/dbraw/zinc/23/06/30/213230630.db2.gz FAHCYHHUZOVIAW-UXHICEINSA-N 1 0 343.474 5.055 1 30 EKEFRO N#Cc1ccc(C[N@H+](C2CCCC2)[C@@H]2CCC(=O)c3ccccc32)cc1 ZINC000040848100 213393550 /nfs/dbraw/zinc/39/35/50/213393550.db2.gz DXGMYUVXVRTAQL-JOCHJYFZSA-N 1 0 344.458 5.021 1 30 EKEFRO N#Cc1ccc(C[N@H+](C2CCCC2)[C@H]2CCC(=O)c3ccccc32)cc1 ZINC000040848101 213393428 /nfs/dbraw/zinc/39/34/28/213393428.db2.gz DXGMYUVXVRTAQL-QFIPXVFZSA-N 1 0 344.458 5.021 1 30 EKEFRO CCCCCCCCC[NH+]=c1ccn(CCCCCCCCC)cc1 ZINC000042920279 213541969 /nfs/dbraw/zinc/54/19/69/213541969.db2.gz XEUMAJUAYQXBFL-UHFFFAOYSA-N 1 0 346.603 6.890 1 30 EKEFRO CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC ZINC000042965557 717128572 /nfs/dbraw/zinc/12/85/72/717128572.db2.gz XQUSMGXSRPDQIU-UHFFFAOYSA-N 1 0 328.561 5.327 1 30 EKEFRO CCCCCCCCCC[N@@H+]1CCC[C@@H](C(=S)N(CC)CC)C1 ZINC000042988969 213548548 /nfs/dbraw/zinc/54/85/48/213548548.db2.gz YXNGRNUJNUPSHX-LJQANCHMSA-N 1 0 340.621 5.508 1 30 EKEFRO CCCCCCCCC[NH+]=c1ccn(CCCCCCCC)cc1 ZINC000042989185 213548189 /nfs/dbraw/zinc/54/81/89/213548189.db2.gz RORUMBLGUYPHQQ-UHFFFAOYSA-N 1 0 332.576 6.500 1 30 EKEFRO C=CC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC ZINC000043077515 717128503 /nfs/dbraw/zinc/12/85/03/717128503.db2.gz UELRKZWQRSYNFK-UHFFFAOYSA-N 1 0 340.572 5.493 1 30 EKEFRO CCCCCCC[N+]12CCC(CC1)/C(=C/Cc1ccc(Cl)cc1)C2 ZINC000043260527 717128178 /nfs/dbraw/zinc/12/81/78/717128178.db2.gz IIFFZYFXMPWTFJ-UFFVCSGVSA-N 1 0 346.966 6.020 1 30 EKEFRO CCCCCCCCC1=[NH+][C@@H](c2ccccc2)c2ccccc2CN1C ZINC000043352660 202510537 /nfs/dbraw/zinc/51/05/37/202510537.db2.gz YWGOCRFPIGQTCG-DEOSSOPVSA-N 1 0 348.534 6.371 1 30 EKEFRO CCCCCCC[N+](CC)(CC)C/C=C\Cc1ccccc1Cl ZINC000043664350 717129519 /nfs/dbraw/zinc/12/95/19/717129519.db2.gz KHLZSLVWOUPMAO-OWBHPGMISA-N 1 0 336.971 6.266 1 30 EKEFRO CCCCCCC[N+](CC)(CC)C/C=C\Cc1ccc(Cl)cc1 ZINC000043676551 717129431 /nfs/dbraw/zinc/12/94/31/717129431.db2.gz PDHFJNDVRBPQDQ-BENRWUELSA-N 1 0 336.971 6.266 1 30 EKEFRO CCCCCCC[N+](CC)(CC)C/C=C/Cc1ccc(Cl)cc1 ZINC000043705937 717129482 /nfs/dbraw/zinc/12/94/82/717129482.db2.gz PDHFJNDVRBPQDQ-ZRDIBKRKSA-N 1 0 336.971 6.266 1 30 EKEFRO CCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C)OC ZINC000043799309 717129485 /nfs/dbraw/zinc/12/94/85/717129485.db2.gz SHXDGGQNJKMCJU-LJQANCHMSA-N 1 0 332.618 5.362 1 30 EKEFRO CCCCCCCCCCCCSC[C@H](C[N+](C)(C)C)OC ZINC000043799312 717129331 /nfs/dbraw/zinc/12/93/31/717129331.db2.gz SHXDGGQNJKMCJU-IBGZPJMESA-N 1 0 332.618 5.362 1 30 EKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOC ZINC000044221607 717129499 /nfs/dbraw/zinc/12/94/99/717129499.db2.gz LAZRLUCCWFJEKS-UHFFFAOYSA-N 1 0 328.605 6.191 1 30 EKEFRO CCCCCCC[N+]12CCC(CC1)[C@H](CCc1ccc(Cl)cc1)C2 ZINC000044247046 717129246 /nfs/dbraw/zinc/12/92/46/717129246.db2.gz AVGMJTDXRHDLLH-ZPGVXSSASA-N 1 0 348.982 6.100 1 30 EKEFRO CCCCCCC[N+]12CCC(CC1)[C@@H](CCc1ccc(Cl)cc1)C2 ZINC000044247048 202520075 /nfs/dbraw/zinc/52/00/75/202520075.db2.gz AVGMJTDXRHDLLH-DQBMGFJSSA-N 1 0 348.982 6.100 1 30 EKEFRO N#Cc1ccc2[nH]cc(CC[C@@H]3CCCC[N@@H+]3Cc3ccccc3)c2c1 ZINC000045371638 213731649 /nfs/dbraw/zinc/73/16/49/213731649.db2.gz DSUAMYJDMBGODS-NRFANRHFSA-N 1 0 343.474 5.027 1 30 EKEFRO CCCCCCCCCCCCCCCC[N+](C)(CCC)CCC ZINC000049679878 214026697 /nfs/dbraw/zinc/02/66/97/214026697.db2.gz LBDLPNPLHLIJLH-UHFFFAOYSA-N 1 0 340.660 7.734 1 30 EKEFRO CCCCCCCCCCCCCCCC[N+]1(C)CCCCCC1 ZINC000049694528 717129989 /nfs/dbraw/zinc/12/99/89/717129989.db2.gz BSJHVLFMAKTHFV-UHFFFAOYSA-N 1 0 338.644 7.488 1 30 EKEFRO CCCCCCCCCC[P+](C)(C)CCCCCCCCCC ZINC000060087394 214627752 /nfs/dbraw/zinc/62/77/52/214627752.db2.gz MTHGNUJZMIVGLC-UHFFFAOYSA-N 1 0 343.600 8.545 1 30 EKEFRO CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2 ZINC000060162021 717131870 /nfs/dbraw/zinc/13/18/70/717131870.db2.gz YPKLQHHICPWJRD-UHFFFAOYSA-N 1 0 337.616 5.614 1 30 in-vitro EKEFRO CCCCCC#CC[n+]1ccn(CCCCCCCCCC)c1C ZINC000066074364 215007052 /nfs/dbraw/zinc/00/70/52/215007052.db2.gz QPHGCUAHZUIRHT-UHFFFAOYSA-N 1 0 331.568 5.808 1 30 EKEFRO CCCCCC#CC[n+]1ccn(CCCCCCCCCCCC)c1 ZINC000066098313 215010317 /nfs/dbraw/zinc/01/03/17/215010317.db2.gz IESBELAKBBBCDI-UHFFFAOYSA-N 1 0 345.595 6.280 1 30 EKEFRO CCCCCCCCCCn1c(N)[nH+]cc1-c1ccc(Cl)cc1 ZINC000066101804 215011468 /nfs/dbraw/zinc/01/14/68/215011468.db2.gz SXRMVDFFZXHPII-UHFFFAOYSA-N 1 0 333.907 5.926 1 30 EKEFRO CCCCCCCCCCCn1c(N)[nH+]cc1-c1ccc(Cl)cc1 ZINC000066103221 215011300 /nfs/dbraw/zinc/01/13/00/215011300.db2.gz NSIJYQVKLFNWDA-UHFFFAOYSA-N 1 0 347.934 6.317 1 30 EKEFRO CCCCCCCCCCCCCn1c(N)[nH+]cc1-c1ccccc1 ZINC000066112686 215014047 /nfs/dbraw/zinc/01/40/47/215014047.db2.gz LJHSZXJNDUIHMH-UHFFFAOYSA-N 1 0 341.543 6.443 1 30 EKEFRO CCCCCC#CC[n+]1ccn(CCCCCCCCCCC)c1C ZINC000066157317 215018017 /nfs/dbraw/zinc/01/80/17/215018017.db2.gz RVANVSAHJWLALY-UHFFFAOYSA-N 1 0 345.595 6.199 1 30 EKEFRO CCCCCCCC[NH+]1CCC2(CC1)O[C@@H](CCF)c1ccccc12 ZINC000066259209 215028671 /nfs/dbraw/zinc/02/86/71/215028671.db2.gz LAGYPMKXSJCRKQ-NRFANRHFSA-N 1 0 347.518 5.769 1 30 EKEFRO CCCCCCCC[NH+]1CCC2(CC1)O[C@H](CCF)c1ccccc12 ZINC000066259210 215027906 /nfs/dbraw/zinc/02/79/06/215027906.db2.gz LAGYPMKXSJCRKQ-OAQYLSRUSA-N 1 0 347.518 5.769 1 30 EKEFRO CCCCCCCCCCCCn1c(N)[nH+]cc1CCCCCC ZINC000072105195 216009366 /nfs/dbraw/zinc/00/93/66/216009366.db2.gz UPIJVFGOLYJVGV-UHFFFAOYSA-N 1 0 335.580 6.509 1 30 EKEFRO CCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1 ZINC000072105233 216009448 /nfs/dbraw/zinc/00/94/48/216009448.db2.gz UHQZZFUSWZGCKE-UHFFFAOYSA-N 1 0 345.510 5.754 1 30 EKEFRO CCCCCCCCn1c2ccccc2c2ccc(OCC[NH3+])cc21 ZINC000072107701 216009196 /nfs/dbraw/zinc/00/91/96/216009196.db2.gz NXFCTESXAUURMR-UHFFFAOYSA-N 1 0 338.495 5.493 1 30 EKEFRO CCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 ZINC000072111486 203162705 /nfs/dbraw/zinc/16/27/05/203162705.db2.gz UYSMKMFRSGGVAJ-UHFFFAOYSA-N 1 0 347.526 5.774 1 30 EKEFRO CCCCCCCCCCCCCC[n+]1ccn(C2CCCC2)c1 ZINC000072112206 216011301 /nfs/dbraw/zinc/01/13/01/216011301.db2.gz WJHXOHHWJIQKJO-UHFFFAOYSA-N 1 0 333.584 6.592 1 30 EKEFRO CCCCCCCCc1[nH+]c2ccccn2c1NC1CCCCC1 ZINC000072177215 216065947 /nfs/dbraw/zinc/06/59/47/216065947.db2.gz NWKKILXHJCUPRS-UHFFFAOYSA-N 1 0 327.516 5.982 1 30 EKEFRO CO/N=C1\C[C@@H](c2ccc(C)cc2)[N@H+](C)[C@@H](c2ccc(C)cc2)[C@@H]1C ZINC000073167634 216359466 /nfs/dbraw/zinc/35/94/66/216359466.db2.gz JTAGORSVXMCQEJ-DLFUPJSLSA-N 1 0 336.479 5.060 1 30 EKEFRO Brc1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1 ZINC000073332145 216378187 /nfs/dbraw/zinc/37/81/87/216378187.db2.gz VXIKMDDZNMKSGV-UHFFFAOYSA-N 1 0 348.244 5.476 1 30 EKEFRO C/C(CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)[NH2+]1)=N\O ZINC000084153825 291013740 /nfs/dbraw/zinc/01/37/40/291013740.db2.gz HHEMYPOKGNDJRD-FKLTYTASSA-N 1 0 340.552 5.019 1 30 biogenic,in-vitro EKEFRO CCCCCCCCCCn1cc(CCC[NH+](C)C)c2ccccc21 ZINC000084671426 217629809 /nfs/dbraw/zinc/62/98/09/217629809.db2.gz QNDSHOJEWADJBU-UHFFFAOYSA-N 1 0 342.571 6.276 1 30 EKEFRO CCCCCCCCCCCCC[C@H](O)C/C(=N\O)C(C)(C)[NH3+] ZINC000084705282 217633588 /nfs/dbraw/zinc/63/35/88/217633588.db2.gz GLTVOHQOQYGDKJ-SPGGGKMGSA-N 1 0 328.541 5.006 1 30 EKEFRO CCCCCCCCCCn1cc(CC[NH+](C)C)c2ccccc21 ZINC000084708203 217634091 /nfs/dbraw/zinc/63/40/91/217634091.db2.gz UIRLAEWPHNIGNA-UHFFFAOYSA-N 1 0 328.544 5.886 1 30 EKEFRO CCCCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21 ZINC000084730175 717135674 /nfs/dbraw/zinc/13/56/74/717135674.db2.gz ZJUWWVZAXTXMCL-UHFFFAOYSA-N 1 0 329.552 5.988 1 30 EKEFRO CCCCCCCCCCn1cc(CC[N+](C)(C)C)c2ccccc21 ZINC000084733707 717135784 /nfs/dbraw/zinc/13/57/84/717135784.db2.gz LDNIHXWYEBXJTH-UHFFFAOYSA-N 1 0 343.579 6.031 1 30 EKEFRO CCCCCCCCn1cc(CCC[N+](C)(C)C)c2ccccc21 ZINC000084739753 717136363 /nfs/dbraw/zinc/13/63/63/717136363.db2.gz GBWKJLNJFOMURM-UHFFFAOYSA-N 1 0 329.552 5.641 1 30 EKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC)[C@H]([NH3+])C=O ZINC000085545004 291014473 /nfs/dbraw/zinc/01/44/73/291014473.db2.gz VWUGVMZPLYMTGS-LMRPSFLQSA-N 1 0 343.555 5.118 1 30 biogenic,in-vitro EKEFRO CC1=C2C[C@]34CC[C@@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@@]12C[N@@H+]2C4 ZINC000085548105 291015546 /nfs/dbraw/zinc/01/55/46/291015546.db2.gz BATIFSICPGCAEE-DDMQQKJRSA-N 1 0 349.562 5.561 1 30 biogenic,in-vitro EKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3C=C[C@H]4CCC[C@@]4(C)[NH2+]3)=CC(C)=C2C1 ZINC000085550136 291013746 /nfs/dbraw/zinc/01/37/46/291013746.db2.gz VWEPSEGKFDOSNK-HMFSDGQBSA-N 1 0 337.551 6.102 1 30 biogenic,in-vitro EKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@@H]4CCC[C@]4(C)[NH2+]3)=CC(C)=C2C1 ZINC000085550152 291013744 /nfs/dbraw/zinc/01/37/44/291013744.db2.gz JAYMTPLZGATILF-PQSFEVJCSA-N 1 0 339.567 6.326 1 30 biogenic,in-vitro EKEFRO C=C(C)[C@@H]1CC[C@@]23CC=C[C@@H]4CCC[C@@]42C(C[NH2+]CC)=CC(C)=C3C1 ZINC000085550170 291013756 /nfs/dbraw/zinc/01/37/56/291013756.db2.gz UDDSCVUCERVGAP-DVJXIFHOSA-N 1 0 337.551 5.961 1 30 biogenic,in-vitro EKEFRO C=C(C)[C@H]1CC2=C(C)C=C(C[NH2+]CC)[C@@]34CCC[C@@H]3CC[C@H](C1)[C@]24C ZINC000085550196 291013796 /nfs/dbraw/zinc/01/37/96/291013796.db2.gz FZHZCXZDFFFQQM-YSLZZLMDSA-N 1 0 339.567 6.041 1 30 biogenic,in-vitro EKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC(C[NH2+]CCc3ccccc3)=CC(C)=C2C1 ZINC000085550231 291013738 /nfs/dbraw/zinc/01/37/38/291013738.db2.gz IWEOLIDAMGZMIU-VWNXMTODSA-N 1 0 335.535 5.848 1 30 biogenic,in-vitro EKEFRO CCCCCC/C=C/CCCCCCCC(=O)OCC[N+](C)(C)C ZINC000085589825 571785176 /nfs/dbraw/zinc/78/51/76/571785176.db2.gz KZSMYKYPFGHWQV-ZHACJKMWSA-N 1 0 340.572 5.493 1 30 endogenous,in-man EKEFRO CCCCCCCCn1cc(C[NH+](CC)CC)c2ccc(F)cc21 ZINC000096258396 203885047 /nfs/dbraw/zinc/88/50/47/203885047.db2.gz CPJQOESFNKSEIL-UHFFFAOYSA-N 1 0 332.507 5.983 1 30 EKEFRO CCCCCCCCCCCCCC(=O)N(C)CCC[N+](C)(C)C ZINC000096906272 717141442 /nfs/dbraw/zinc/14/14/42/717141442.db2.gz QCOYCSHXWQFGOR-UHFFFAOYSA-N 1 0 341.604 5.242 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@H]([NH2+]CCO)CC2)cc1 ZINC000101460514 219127932 /nfs/dbraw/zinc/12/79/32/219127932.db2.gz WZNHHRHNCDEYCF-SZPZYZBQSA-N 1 0 331.544 5.198 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C)CC2)cc1 ZINC000101460521 219127982 /nfs/dbraw/zinc/12/79/82/219127982.db2.gz INHAPKHCTODVSF-ZRZAMGCNSA-N 1 0 330.580 6.322 1 30 EKEFRO Cc1ccc([C@H]2[NH2+][C@@H](c3ccc(C)cc3)[C@@]3(C)CCC[C@@H]2/C3=N\O)cc1 ZINC000101984864 219179187 /nfs/dbraw/zinc/17/91/87/219179187.db2.gz UYBYJZMKBIULCJ-GVGLZTOJSA-N 1 0 348.490 5.326 1 30 EKEFRO Cc1ccc([C@@H]2[NH2+][C@@H](c3ccc(C)cc3)[C@@]3(C)CCC[C@@H]2/C3=N\O)cc1 ZINC000101984869 219178605 /nfs/dbraw/zinc/17/86/05/219178605.db2.gz UYBYJZMKBIULCJ-FCGQXMRSSA-N 1 0 348.490 5.326 1 30 EKEFRO Cc1ccccc1[C@H]1[NH2+][C@@H](c2ccccc2C)[C@@]2(C)CCC[C@@H]1/C2=N\O ZINC000102236477 219191833 /nfs/dbraw/zinc/19/18/33/219191833.db2.gz HVMTXICBPXWJMF-GVGLZTOJSA-N 1 0 348.490 5.326 1 30 EKEFRO Cc1ccccc1[C@@H]1[NH2+][C@@H](c2ccccc2C)[C@@]2(C)CCC[C@@H]1/C2=N\O ZINC000102236483 219192204 /nfs/dbraw/zinc/19/22/04/219192204.db2.gz HVMTXICBPXWJMF-FCGQXMRSSA-N 1 0 348.490 5.326 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@@H]([N+](C)(C)C)CC2)cc1 ZINC000102896662 219238939 /nfs/dbraw/zinc/23/89/39/219238939.db2.gz INHAPKHCTODVSF-YHBQERECSA-N 1 0 330.580 6.322 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@H]([NH2+]CCC)CC2)cc1 ZINC000102898289 219238435 /nfs/dbraw/zinc/23/84/35/219238435.db2.gz PPGDHKQZLRVKKZ-ZRZAMGCNSA-N 1 0 329.572 6.615 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@@H]([NH2+]C(C)C)CC2)cc1 ZINC000102898292 204052848 /nfs/dbraw/zinc/05/28/48/204052848.db2.gz GLINQXQVEAGDEW-YHBQERECSA-N 1 0 329.572 6.614 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@H]([NH2+]C(C)C)CC2)cc1 ZINC000102898296 219238519 /nfs/dbraw/zinc/23/85/19/219238519.db2.gz GLINQXQVEAGDEW-ZRZAMGCNSA-N 1 0 329.572 6.614 1 30 EKEFRO CCCCCCCCc1ccc([C@H]2CC[C@@H]([NH2+]CCO)CC2)cc1 ZINC000102899156 219238763 /nfs/dbraw/zinc/23/87/63/219238763.db2.gz WZNHHRHNCDEYCF-HZCBDIJESA-N 1 0 331.544 5.198 1 30 EKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)CCN(C)C ZINC000103233692 219273702 /nfs/dbraw/zinc/27/37/02/219273702.db2.gz QZHHETOFBVWHFI-UHFFFAOYSA-N 1 0 341.648 6.106 1 30 EKEFRO CCCCCCC[N@H+](CC)CC#CC(c1ccccc1)c1ccccc1 ZINC000103242448 219274279 /nfs/dbraw/zinc/27/42/79/219274279.db2.gz JAQALBAETFFRFN-UHFFFAOYSA-N 1 0 347.546 6.114 1 30 EKEFRO CCCCCCCCc1ccc(CCCC[NH+]2CCC(O)CC2)cc1 ZINC000103275262 219281586 /nfs/dbraw/zinc/28/15/86/219281586.db2.gz DMFYNHZBASPHQF-UHFFFAOYSA-N 1 0 345.571 5.369 1 30 EKEFRO CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[N+](C)(C)C ZINC000103298461 204072874 /nfs/dbraw/zinc/07/28/74/204072874.db2.gz MRABIRKOGBWUHY-LEWJYISDSA-N 1 0 328.605 5.923 1 30 EKEFRO CCCCCCCCCCCCCCOC[C@@H](O)[C@H](C)[NH+](C)C ZINC000103298483 219286004 /nfs/dbraw/zinc/28/60/04/219286004.db2.gz BLIAIUHVDPZXAN-VQTJNVASSA-N 1 0 329.569 5.015 1 30 EKEFRO C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118927279 221205245 /nfs/dbraw/zinc/20/52/45/221205245.db2.gz MPLJLEJJNOUMDO-NIIFQURTSA-N 1 0 343.555 5.085 1 30 EKEFRO C/C1=C\CC(C)(C)/C=C\C(=O)[C@H](C)[C@H]([NH2+]Cc2ccccc2)CC1 ZINC000169291293 527545599 /nfs/dbraw/zinc/54/55/99/527545599.db2.gz PTFRTXHGPYVFEA-RYCZMTDNSA-N 1 0 325.496 5.063 1 30 EKEFRO C/C1=C/CC(C)(C)/C=C\C(=O)[C@H](C)[C@H]([NH2+]Cc2ccccc2)CC1 ZINC000169291294 527544966 /nfs/dbraw/zinc/54/49/66/527544966.db2.gz PTFRTXHGPYVFEA-ZSNZQVEPSA-N 1 0 325.496 5.063 1 30 EKEFRO C/C1=C/CC(C)(C)/C=C/C(=O)[C@H](C)[C@H]([NH2+]Cc2ccccc2)CC1 ZINC000169291295 527545118 /nfs/dbraw/zinc/54/51/18/527545118.db2.gz PTFRTXHGPYVFEA-SHZCFLEPSA-N 1 0 325.496 5.063 1 30 EKEFRO C[C@@H](c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c32)C1=O ZINC000169327848 717155567 /nfs/dbraw/zinc/15/55/67/717155567.db2.gz PEZKTMZMHNSJAT-KRWDZBQOSA-N 1 0 342.462 5.257 1 30 EKEFRO C[C@H](c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c32)C1=O ZINC000169327849 717155443 /nfs/dbraw/zinc/15/54/43/717155443.db2.gz PEZKTMZMHNSJAT-QGZVFWFLSA-N 1 0 342.462 5.257 1 30 EKEFRO CCCCCCCCCCCCCC[N+](C)(C)CCCNC(C)=O ZINC000169331276 717155376 /nfs/dbraw/zinc/15/53/76/717155376.db2.gz QLVXEWQNLJJXLR-UHFFFAOYSA-O 1 0 341.604 5.290 1 30 EKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl ZINC000169332818 717155418 /nfs/dbraw/zinc/15/54/18/717155418.db2.gz ISXSQADCTUGCQV-UHFFFAOYSA-N 1 0 338.987 6.837 1 30 EKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000169337868 717155906 /nfs/dbraw/zinc/15/59/06/717155906.db2.gz WQDWQRCKCRKVLC-UHFFFAOYSA-N 1 0 349.539 6.092 1 30 EKEFRO CCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl ZINC000169337881 717155952 /nfs/dbraw/zinc/15/59/52/717155952.db2.gz FXJGPCHQFUXSFD-UHFFFAOYSA-N 1 0 345.378 6.711 1 30 EKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2 ZINC000169337910 717155898 /nfs/dbraw/zinc/15/58/98/717155898.db2.gz PSMSJBLAMUDISG-UHFFFAOYSA-N 1 0 348.551 5.913 1 30 EKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000169347662 717155847 /nfs/dbraw/zinc/15/58/47/717155847.db2.gz WGASUFKPYMXLLL-UHFFFAOYSA-N 1 0 338.987 6.837 1 30 EKEFRO CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1C ZINC000195349797 240941649 /nfs/dbraw/zinc/94/16/49/240941649.db2.gz YCOJDJFEHINYCO-UHFFFAOYSA-N 1 0 333.616 5.176 1 30 EKEFRO CC(=NNc1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 ZINC000005071368 210382991 /nfs/dbraw/zinc/38/29/91/210382991.db2.gz NLEDPRHIQSRERF-CIAFOILYSA-N 1 0 345.233 5.015 3 30 EKEFRO CCCCCCCN1C(Nc2ccccc2)=[NH+]C[C@@H]1Cc1ccccc1 ZINC000038144583 213204049 /nfs/dbraw/zinc/20/40/49/213204049.db2.gz AYWMOOPWNCZFLH-QFIPXVFZSA-N 1 0 349.522 5.352 3 30 EKEFRO