smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCCC1=Cc2ccccc2Sc2ccccc21 ZINC000005508951 170105375 /nfs/dbraw/zinc/10/53/75/170105375.db2.gz MSBKQPPUKGHYQP-UHFFFAOYSA-N 1 0 295.451 5.034 1 0 CKAFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[NH2+]CCCC[C@@]21C ZINC000005962594 170163615 /nfs/dbraw/zinc/16/36/15/170163615.db2.gz UCGJCAGQAMYVHQ-BRSBDYLESA-N 1 0 265.485 5.007 1 0 CKAFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[NH2+]CCCC[C@@]21C ZINC000005962609 170163402 /nfs/dbraw/zinc/16/34/02/170163402.db2.gz UCGJCAGQAMYVHQ-BSDSXHPESA-N 1 0 265.485 5.007 1 0 CKAFRO CC1(C)CCC[N@H+](CCCCC2=CCCc3ccccc32)C1 ZINC000013781284 170593426 /nfs/dbraw/zinc/59/34/26/170593426.db2.gz MUWHFGZENZYNPS-UHFFFAOYSA-N 1 0 297.486 5.309 1 0 CKAFRO c1c2ccccc2sc1C1([NH+]2CCCCCC2)CCCC1 ZINC000013826811 170601259 /nfs/dbraw/zinc/60/12/59/170601259.db2.gz XZXHOFZYYWGLCJ-UHFFFAOYSA-N 1 0 299.483 5.547 1 0 in-vivo CKAFRO CCCCCC[C@@]12[NH2+][C@@H](Cc3ccccc31)c1ccccc12 ZINC000026016511 171471095 /nfs/dbraw/zinc/47/10/95/171471095.db2.gz AQMOWXBEYOPHHS-LEWJYISDSA-N 1 0 291.438 5.101 1 0 CKAFRO C([N@@H+]1CCCC12CCCCC2)C12CC3CC(CC(C3)C1)C2 ZINC000026989047 171505272 /nfs/dbraw/zinc/50/52/72/171505272.db2.gz VVTWJBZAEFQNGH-UHFFFAOYSA-N 1 0 287.491 5.002 1 0 CKAFRO Cc1ccc([C@H](C[NH2+]C2CCCCC2)C2CCCCC2)cc1 ZINC000027749349 171531495 /nfs/dbraw/zinc/53/14/95/171531495.db2.gz DCJOZFOVCPKGHH-OAQYLSRUSA-N 1 0 299.502 5.581 1 0 CKAFRO C(=C\[C@H]1CCC[N@@H+](CCC2CCCCC2)C1)\c1ccccc1 ZINC000029326278 171594247 /nfs/dbraw/zinc/59/42/47/171594247.db2.gz RWNKMTZPBWQHPR-DZFTYQQFSA-N 1 0 297.486 5.382 1 0 CKAFRO Clc1ccc([C@@H](CC2CCCC2)[C@H]2CCCC[NH2+]2)cc1 ZINC000035090432 171973168 /nfs/dbraw/zinc/97/31/68/171973168.db2.gz IHBJHYKTBCSULK-QZTJIDSGSA-N 1 0 291.866 5.146 1 0 in-vitro CKAFRO CC(C)C[C@@H](c1ccc(C(C)C)cc1)[C@@H]1CCCC[NH2+]1 ZINC000035090522 171973006 /nfs/dbraw/zinc/97/30/06/171973006.db2.gz OYPZJIHQZRPSNC-OALUTQOASA-N 1 0 273.464 5.082 1 0 in-vitro CKAFRO CC(C)C[C@H](c1ccc(C(C)C)cc1)[C@H]1CCCC[NH2+]1 ZINC000035090528 171973397 /nfs/dbraw/zinc/97/33/97/171973397.db2.gz OYPZJIHQZRPSNC-RTBURBONSA-N 1 0 273.464 5.082 1 0 in-vitro CKAFRO CC(C)CCC[C@H](C)CCC[C@H](C)[NH+]1CCCCC1 ZINC000036351356 172624371 /nfs/dbraw/zinc/62/43/71/172624371.db2.gz BCRHBIZBPIKPKE-ROUUACIJSA-N 1 0 267.501 5.494 1 0 CKAFRO Cc1ccc([C@H](N/C2=[NH+]/CCCCCCC2)C2CC2)c(C)c1 ZINC000039200573 174165536 /nfs/dbraw/zinc/16/55/36/174165536.db2.gz ADZXZIPIVIRNIP-HXUWFJFHSA-N 1 0 298.474 5.097 1 0 CKAFRO Cc1ccc([C@@H](N/C2=[NH+]/CCCCCCC2)C2CC2)c(C)c1 ZINC000039200575 174165701 /nfs/dbraw/zinc/16/57/01/174165701.db2.gz ADZXZIPIVIRNIP-FQEVSTJZSA-N 1 0 298.474 5.097 1 0 CKAFRO C[C@H](NC1=[NH+]CCCCC1)c1ccc(C2CCCCC2)cc1 ZINC000039369489 184546086 /nfs/dbraw/zinc/54/60/86/184546086.db2.gz RLUSIADQBKYYRL-INIZCTEOSA-N 1 0 298.474 5.357 1 0 CKAFRO C[N@@H+]1[C@@H](CCCc2ccccc2)CCC[C@H]1c1ccccc1 ZINC000040379496 174250233 /nfs/dbraw/zinc/25/02/33/174250233.db2.gz GCAJSTAQESWEIC-SFTDATJTSA-N 1 0 293.454 5.235 1 0 CKAFRO C[NH2+]CCC[C@@H](c1cccs1)c1cccc2ccccc21 ZINC000040391210 174252359 /nfs/dbraw/zinc/25/23/59/174252359.db2.gz JPEHRAJRTLFJDP-GOSISDBHSA-N 1 0 295.451 5.033 1 0 in-vitro CKAFRO C[N@H+]([C@@H]1CCCc2ccccc21)[C@H]1CCCc2ccccc21 ZINC000045245031 175336327 /nfs/dbraw/zinc/33/63/27/175336327.db2.gz NVIYTGGIJXHYHM-OYRHEFFESA-N 1 0 291.438 5.073 1 0 CKAFRO C[NH+]([C@H]1CCCc2ccccc21)[C@H]1CCCc2ccccc21 ZINC000045245032 175336507 /nfs/dbraw/zinc/33/65/07/175336507.db2.gz NVIYTGGIJXHYHM-SFTDATJTSA-N 1 0 291.438 5.073 1 0 CKAFRO CC(C)[C@H]1CC[C@H](C(C)C)c2c(N)c3ccccc3[nH+]c21 ZINC000045255310 175336644 /nfs/dbraw/zinc/33/66/44/175336644.db2.gz LGVDBJRQLJIUBB-ZIAGYGMSSA-N 1 0 282.431 5.090 1 0 CKAFRO CCC[C@]1(C)CSc2ccccc2[C@H](c2ccccc2)[NH2+]1 ZINC000045321728 175359802 /nfs/dbraw/zinc/35/98/02/175359802.db2.gz BYOZHXDZPXDENF-RBUKOAKNSA-N 1 0 297.467 5.030 1 0 CKAFRO CCC[C@@]1(C)CSc2ccccc2[C@H](c2ccccc2)[NH2+]1 ZINC000045321731 175359768 /nfs/dbraw/zinc/35/97/68/175359768.db2.gz BYOZHXDZPXDENF-OALUTQOASA-N 1 0 297.467 5.030 1 0 CKAFRO CCC[C@]1(C)CSc2ccccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000045321734 175359728 /nfs/dbraw/zinc/35/97/28/175359728.db2.gz BYOZHXDZPXDENF-RTBURBONSA-N 1 0 297.467 5.030 1 0 CKAFRO CCC[C@@]1(C)CSc2ccccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000045321736 175359543 /nfs/dbraw/zinc/35/95/43/175359543.db2.gz BYOZHXDZPXDENF-MOPGFXCFSA-N 1 0 297.467 5.030 1 0 CKAFRO C[NH2+]CCC[C@]12CC[C@H](C3=C1CCCC3)[C@H]1CCCC[C@@H]12 ZINC000072140836 176323316 /nfs/dbraw/zinc/32/33/16/176323316.db2.gz DFUWJGIKQNINNF-WBQJQJEBSA-N 1 0 287.491 5.073 1 0 CKAFRO C[NH2+]CCC[C@]12CC[C@H](C3=C1CCCC3)[C@@H]1CCCC[C@@H]12 ZINC000072140837 176323740 /nfs/dbraw/zinc/32/37/40/176323740.db2.gz DFUWJGIKQNINNF-ZTTFOMCMSA-N 1 0 287.491 5.073 1 0 CKAFRO C[NH2+]CCC[C@]12CC[C@H](C3=C1CCCC3)[C@H]1CCCC[C@H]12 ZINC000072140838 176323563 /nfs/dbraw/zinc/32/35/63/176323563.db2.gz DFUWJGIKQNINNF-IXIUHKBRSA-N 1 0 287.491 5.073 1 0 CKAFRO C[NH2+]CCC[C@]12CC[C@H](C3=C1CCCC3)[C@@H]1CCCC[C@H]12 ZINC000072140839 176323727 /nfs/dbraw/zinc/32/37/27/176323727.db2.gz DFUWJGIKQNINNF-JSFADZTLSA-N 1 0 287.491 5.073 1 0 CKAFRO CCCC[C@H]1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072180345 176334869 /nfs/dbraw/zinc/33/48/69/176334869.db2.gz RDBWKVPKNAUJBE-PKOBYXMFSA-N 1 0 299.845 5.134 1 0 CKAFRO CCCCC[C@@H](C)[NH2+]Cc1ccccc1-c1ccccc1 ZINC000072180348 176334584 /nfs/dbraw/zinc/33/45/84/176334584.db2.gz QXFIPUVIJSKSSZ-QGZVFWFLSA-N 1 0 281.443 5.412 1 0 CKAFRO CCCCC[C@H](C)[NH2+]Cc1ccccc1-c1ccccc1 ZINC000072180349 176334501 /nfs/dbraw/zinc/33/45/01/176334501.db2.gz QXFIPUVIJSKSSZ-KRWDZBQOSA-N 1 0 281.443 5.412 1 0 CKAFRO CCCC[C@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072182339 176335276 /nfs/dbraw/zinc/33/52/76/176335276.db2.gz MDKJLOKHHAFKLT-HNAYVOBHSA-N 1 0 299.845 5.134 1 0 CKAFRO CCCC[C@H]1Cc2cc(Cl)ccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072182340 176334988 /nfs/dbraw/zinc/33/49/88/176334988.db2.gz UTSHHFJJIHIAGQ-PKOBYXMFSA-N 1 0 299.845 5.134 1 0 CKAFRO CCCC[C@@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072182341 176335226 /nfs/dbraw/zinc/33/52/26/176335226.db2.gz MDKJLOKHHAFKLT-DNVCBOLYSA-N 1 0 299.845 5.134 1 0 CKAFRO CCCCC[C@@H](C)[NH2+]Cc1cccc(-c2ccccc2)c1 ZINC000072182654 176335019 /nfs/dbraw/zinc/33/50/19/176335019.db2.gz UIOLVCKVSYFBJN-QGZVFWFLSA-N 1 0 281.443 5.412 1 0 CKAFRO CCCCC[C@H](C)[NH2+]Cc1cccc(-c2ccccc2)c1 ZINC000072182655 176335116 /nfs/dbraw/zinc/33/51/16/176335116.db2.gz UIOLVCKVSYFBJN-KRWDZBQOSA-N 1 0 281.443 5.412 1 0 CKAFRO CCCCC[C@@H](C)[NH2+]Cc1ccc(-c2ccccc2)o1 ZINC000072183865 176335231 /nfs/dbraw/zinc/33/52/31/176335231.db2.gz WUNBYFWMMQJCBF-OAHLLOKOSA-N 1 0 271.404 5.005 1 0 CKAFRO CCCCC[C@H](C)[NH2+]Cc1ccc(-c2ccccc2)o1 ZINC000072183866 176335043 /nfs/dbraw/zinc/33/50/43/176335043.db2.gz WUNBYFWMMQJCBF-HNNXBMFYSA-N 1 0 271.404 5.005 1 0 CKAFRO C[C@@H](CC[NH+]1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000073163927 176457575 /nfs/dbraw/zinc/45/75/75/176457575.db2.gz BJQAKTZCQPXMQT-SFHVURJKSA-N 1 0 293.454 5.333 1 0 CKAFRO C[C@H](CC[NH+]1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000073163929 176457470 /nfs/dbraw/zinc/45/74/70/176457470.db2.gz BJQAKTZCQPXMQT-GOSISDBHSA-N 1 0 293.454 5.333 1 0 CKAFRO CC(C)(C)c1ccc(-c2cccc3c(C[NH3+])cccc23)cc1 ZINC000095595161 185013961 /nfs/dbraw/zinc/01/39/61/185013961.db2.gz MUGYSLPVKAQVLH-UHFFFAOYSA-N 1 0 289.422 5.263 1 0 CKAFRO CC(C)(C)c1ccc(-c2ccc(C[NH3+])c3ccccc23)cc1 ZINC000095597202 185015757 /nfs/dbraw/zinc/01/57/57/185015757.db2.gz JEBGTEWJRZHMJF-UHFFFAOYSA-N 1 0 289.422 5.263 1 0 CKAFRO Cc1ccc(C[N@@H+](C)[C@H](C)c2cccc3ccccc32)cc1 ZINC000096929789 185132068 /nfs/dbraw/zinc/13/20/68/185132068.db2.gz KBYDJSFOICHIOW-QGZVFWFLSA-N 1 0 289.422 5.341 1 0 CKAFRO C[C@H](c1cccc2ccccc21)[N@H+](C)Cc1ccccc1F ZINC000096930047 185132303 /nfs/dbraw/zinc/13/23/03/185132303.db2.gz ARFDJABJFXCHLY-OAHLLOKOSA-N 1 0 293.385 5.172 1 0 CKAFRO C[C@H](c1cccc2ccccc21)[N@H+](C)Cc1ccc(F)cc1 ZINC000096930065 185132294 /nfs/dbraw/zinc/13/22/94/185132294.db2.gz CULDGHNTMNPVQZ-OAHLLOKOSA-N 1 0 293.385 5.172 1 0 CKAFRO Cc1ccc(/C=C/C2=[NH+]c3ccccc3C2(C)C)cc1 ZINC000096934715 185132964 /nfs/dbraw/zinc/13/29/64/185132964.db2.gz BGJDYOYICKHLAO-OUKQBFOZSA-N 1 0 261.368 5.072 1 0 CKAFRO CC1(C)c2ccccc2[NH+]=C1/C=C/c1c[nH]c2ccccc12 ZINC000096934724 185133164 /nfs/dbraw/zinc/13/31/64/185133164.db2.gz NANCKMMIDNQYPA-VAWYXSNFSA-N 1 0 286.378 5.245 1 0 CKAFRO Cc1cccc(/C=C/C2=[NH+]c3ccccc3C2(C)C)c1 ZINC000096934727 185133097 /nfs/dbraw/zinc/13/30/97/185133097.db2.gz MTNNOTDQHUNHQS-VAWYXSNFSA-N 1 0 261.368 5.072 1 0 CKAFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC[NH3+] ZINC000140372035 187908117 /nfs/dbraw/zinc/90/81/17/187908117.db2.gz YUZCVCCEDSJPQP-BTMZFSHUSA-N 1 0 281.509 5.098 1 0 CKAFRO CC(C)C[C@@H]([C@H](c1ccc(Cl)cc1)C1CCC1)[NH+](C)C ZINC000021986041 171345213 /nfs/dbraw/zinc/34/52/13/171345213.db2.gz HZFIHVFSSKZOPH-ROUUACIJSA-N 1 0 293.882 5.200 2 0 CKAFRO CC(C)C[C@H]([C@H](c1ccc(Cl)cc1)C1CCC1)[NH+](C)C ZINC000021986043 171345355 /nfs/dbraw/zinc/34/53/55/171345355.db2.gz HZFIHVFSSKZOPH-MSOLQXFVSA-N 1 0 293.882 5.200 2 0 CKAFRO CC(C)C[C@@H]([C@@H](c1ccc(Cl)cc1)C1CCC1)[NH+](C)C ZINC000021986044 171345274 /nfs/dbraw/zinc/34/52/74/171345274.db2.gz HZFIHVFSSKZOPH-ZWKOTPCHSA-N 1 0 293.882 5.200 2 0 CKAFRO CC(C)C[C@H]([C@@H](c1ccc(Cl)cc1)C1CCC1)[NH+](C)C ZINC000021986046 171345108 /nfs/dbraw/zinc/34/51/08/171345108.db2.gz HZFIHVFSSKZOPH-QZTJIDSGSA-N 1 0 293.882 5.200 2 0 CKAFRO