smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001676208 209337377 /nfs/dbraw/zinc/33/73/77/209337377.db2.gz HVZKFAGXNWGKIN-UHFFFAOYSA-N 1 0 381.947 6.731 40 5 GKBBRO c1ccc(-c2cc(-c3ccccc3)[n+]3c(c2)c2ccccc2c2cccnc23)cc1 ZINC000005332098 570253221 /nfs/dbraw/zinc/25/32/21/570253221.db2.gz KKLRASCQXDGCPR-UHFFFAOYSA-N 1 0 383.474 6.461 40 5 GKBBRO C[n+]1c2ccccc2c2ccc([N+](=O)[O-])cc2c1-c1cccc(-c2ccccc2)c1 ZINC000001761342 570268176 /nfs/dbraw/zinc/26/81/76/570268176.db2.gz PFESRQDRYZHBAA-UHFFFAOYSA-N 1 0 391.450 6.060 40 5 GKBBRO CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1 ZINC000001849472 570269688 /nfs/dbraw/zinc/26/96/88/570269688.db2.gz BRNGYAFDUAROCE-CYYJNZCTSA-N 1 0 386.559 6.141 40 5 GKBBRO Cc1ccc(NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12 ZINC000005390478 570437173 /nfs/dbraw/zinc/43/71/73/570437173.db2.gz APONJQVTYXVQAO-YLJYHZDGSA-N 1 0 392.568 5.400 40 5 GKBBRO CCCC[NH+](CCCC)C[C@@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000005973448 570463488 /nfs/dbraw/zinc/46/34/88/570463488.db2.gz AARXGFKNAGIZLN-XMMPIXPASA-N 1 0 383.963 6.582 40 5 GKBBRO CCCCN[C@H](c1ccc(C[N+]2(C)CCCC2)cc1)C(Cl)(Cl)Cl ZINC000031938750 570507739 /nfs/dbraw/zinc/50/77/39/570507739.db2.gz ICRDTKFMRSTKPY-QGZVFWFLSA-N 1 0 378.795 5.228 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@@H]1O[C@H]2CCCC[C@H]2[C@H]2C=CCC[C@H]21 ZINC000002124503 209346955 /nfs/dbraw/zinc/34/69/55/209346955.db2.gz ABSHAPYWJDXNFP-MBWGTIHESA-N 1 0 382.612 5.829 40 5 GKBBRO COc1cc2c(cc1OC)[C@@H](Cc1c3ccccc3cc3ccccc31)[N@H+](C)CC2 ZINC000001617791 212250955 /nfs/dbraw/zinc/25/09/55/212250955.db2.gz PTMPOMSDCIQQOY-RUZDIDTESA-N 1 0 397.518 5.782 40 5 GKBBRO CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C[C@@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1 ZINC000004728658 204069189 /nfs/dbraw/zinc/06/91/89/204069189.db2.gz FPLFYPVTBGXHRG-ABZQKAAASA-N 1 0 398.611 5.391 40 5 GKBBRO Cc1ccc(-[n+]2c(-c3ccc([N+](=O)[O-])cc3)cn3c2ccc2ccccc23)cc1 ZINC000026441554 204844082 /nfs/dbraw/zinc/84/40/82/204844082.db2.gz PSGJLUSGNOJFOT-UHFFFAOYSA-N 1 0 380.427 5.253 40 5 GKBBRO C(=C/c1c2ccccc2nc2ccccc12)\c1c2ccccc2nc2ccccc12 ZINC000008627250 221046988 /nfs/dbraw/zinc/04/69/88/221046988.db2.gz HPHSXUJDNGYBHI-ISLYRVAYSA-N 1 0 382.466 7.260 40 5 GKBBRO CC[NH+](CC)CCNc1cc2ccccc2c2sc3ccccc3c(=O)c12 ZINC000005389831 570437124 /nfs/dbraw/zinc/43/71/24/570437124.db2.gz UDBKLPOPBUTLGE-UHFFFAOYSA-N 1 0 376.525 5.322 40 5 GKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccccc2)cc1 ZINC000226068937 570458321 /nfs/dbraw/zinc/45/83/21/570458321.db2.gz QYYODHWKRVHOOK-HSZRJFAPSA-N 1 0 398.611 5.417 40 5 GKBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1 ZINC000226070716 570458855 /nfs/dbraw/zinc/45/88/55/570458855.db2.gz BLRWYJVQOCQVTJ-QFIPXVFZSA-N 1 0 398.611 5.298 40 5 GKBBRO CCCCN[C@@H](c1ccc(C[N+]2(C)CCCC2)cc1)C(Cl)(Cl)Cl ZINC000031938747 570507575 /nfs/dbraw/zinc/50/75/75/570507575.db2.gz ICRDTKFMRSTKPY-KRWDZBQOSA-N 1 0 378.795 5.228 40 5 GKBBRO CCCC[NH+](CCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000005551880 209601711 /nfs/dbraw/zinc/60/17/11/209601711.db2.gz IYEPNDPUTXPUMQ-XMMPIXPASA-N 1 0 383.963 6.582 40 5 GKBBRO Cc1ccc(NCC[NH+]2CCCCC2)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000004522688 204050662 /nfs/dbraw/zinc/05/06/62/204050662.db2.gz GKAQBMQWCFOFJF-UHFFFAOYSA-N 1 0 386.948 5.274 40 5 GKBBRO Cc1cc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)ccc1C(C)C ZINC000226072689 205689362 /nfs/dbraw/zinc/68/93/62/205689362.db2.gz MUUMNMYJCUNMMG-XMMPIXPASA-N 1 0 396.595 5.449 40 5 GKBBRO CC1CC[N+](C)(C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000041690071 206195009 /nfs/dbraw/zinc/19/50/09/206195009.db2.gz YUQCMTZZHZALTK-FMQWRWPZSA-N 1 0 376.605 5.017 40 5 GKBBRO CC[NH+](CC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001676787 206389269 /nfs/dbraw/zinc/38/92/69/206389269.db2.gz SKMUISXCBIYNJN-QKKBWIMNSA-N 1 0 386.333 5.519 40 5 GKBBRO CCCC[NH+](CCCC)C[C@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000001555709 206385223 /nfs/dbraw/zinc/38/52/23/206385223.db2.gz AARXGFKNAGIZLN-DEOSSOPVSA-N 1 0 383.963 6.582 40 5 GKBBRO CCC[NH+](CCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729647 206389855 /nfs/dbraw/zinc/38/98/55/206389855.db2.gz HJLALIBBFBDMMP-UHFFFAOYSA-N 1 0 398.344 6.060 40 5 GKBBRO CC1CC[N+](C)(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000041690068 209094490 /nfs/dbraw/zinc/09/44/90/209094490.db2.gz YUQCMTZZHZALTK-XWGIXXMPSA-N 1 0 376.605 5.017 40 5 GKBBRO CCCC[NH+](CCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001729656 570267471 /nfs/dbraw/zinc/26/74/71/570267471.db2.gz IYEPNDPUTXPUMQ-DEOSSOPVSA-N 1 0 383.963 6.582 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@H]1O[C@H]2CCCC[C@@H]2[C@H]2C=CCC[C@@H]21 ZINC000106534529 570306550 /nfs/dbraw/zinc/30/65/50/570306550.db2.gz ABSHAPYWJDXNFP-VAFBSOEGSA-N 1 0 382.612 5.829 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@H]1O[C@H]2CCCC[C@H]2[C@H]2C=CCC[C@@H]21 ZINC000004026454 570354927 /nfs/dbraw/zinc/35/49/27/570354927.db2.gz ABSHAPYWJDXNFP-RYWAYVEBSA-N 1 0 382.612 5.829 40 5 GKBBRO CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004366915 570371465 /nfs/dbraw/zinc/37/14/65/570371465.db2.gz CAOQWHDETXXAJT-UHFFFAOYSA-N 1 0 396.600 6.037 40 5 GKBBRO CC[N+](C)(CC)CCNc1cc2c(c3c(=O)c4ccccc4sc13)CCCC2 ZINC000005389830 570437329 /nfs/dbraw/zinc/43/73/29/570437329.db2.gz PUZAOLIPYHWEFD-UHFFFAOYSA-N 1 0 395.592 5.192 40 5 GKBBRO CC1CC[N+](Cc2ccccc2)(C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000226073056 570458846 /nfs/dbraw/zinc/45/88/46/570458846.db2.gz UMGOIQGLFQSECT-PYLWXJQRSA-N 1 0 390.547 5.026 40 5 GKBBRO CC1(C)[C@H](C[C@H]2OC[C@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)[C@@H]2CC[C@H]1C2 ZINC000136042780 570471858 /nfs/dbraw/zinc/47/18/58/570471858.db2.gz FPLFYPVTBGXHRG-MQZWXTIWSA-N 1 0 398.611 5.391 40 5 GKBBRO CC(C)CC[NH+](CCC(C)C)C[C@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001644122 209335778 /nfs/dbraw/zinc/33/57/78/209335778.db2.gz DBSQXIIOQRMASQ-SANMLTNESA-N 1 0 377.572 6.421 40 5 GKBBRO Cc1c2c3ccccc3n(CC[NH2+]Cc3ccccc3)c2c(C)c2ccncc12 ZINC000001640055 212252458 /nfs/dbraw/zinc/25/24/58/212252458.db2.gz ARIZCBCQKYIXKD-UHFFFAOYSA-N 1 0 379.507 5.749 40 5 GKBBRO C[N+](C)(C)Cc1c(CC(O)(c2ccccc2)c2ccccc2)ccc2ccccc21 ZINC000001662376 212251564 /nfs/dbraw/zinc/25/15/64/212251564.db2.gz WVPUNALSXIDSJY-UHFFFAOYSA-N 1 0 396.554 5.525 40 5 GKBBRO CC1(C)[C@H](C[C@@H]2OC[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)[C@@H]2CC[C@H]1C2 ZINC000217336609 205935287 /nfs/dbraw/zinc/93/52/87/205935287.db2.gz FPLFYPVTBGXHRG-QERLCLQCSA-N 1 0 398.611 5.391 40 5 GKBBRO CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1 ZINC000001541645 206385989 /nfs/dbraw/zinc/38/59/89/206385989.db2.gz BRNGYAFDUAROCE-RQZHXJHFSA-N 1 0 386.559 6.141 40 5 in-vivo GKBBRO CC1(C)[C@H](C[C@H]2OC[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)[C@@H]2CC[C@H]1C2 ZINC000059662732 207785303 /nfs/dbraw/zinc/78/53/03/207785303.db2.gz FPLFYPVTBGXHRG-VUXRACJTSA-N 1 0 398.611 5.391 40 5 GKBBRO C[N+](C)(Cc1ccccc1Cl)C[C@H](O)CN(c1ccccc1)c1ccccc1 ZINC000000859270 220461781 /nfs/dbraw/zinc/46/17/81/220461781.db2.gz KXEIWZVOQCZDOX-HSZRJFAPSA-N 1 0 395.954 5.116 40 5 GKBBRO C[N+](C)(Cc1ccc(Br)cc1)C1c2ccccc2-c2ccccc21 ZINC000001556889 570264704 /nfs/dbraw/zinc/26/47/04/570264704.db2.gz ACPSIMPDQGLOPW-UHFFFAOYSA-N 1 0 379.321 5.796 40 5 GKBBRO O[C@H](c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001567990 570265040 /nfs/dbraw/zinc/26/50/40/570265040.db2.gz DAGCDWKOQHGGEX-WOJBJXKFSA-N 1 0 393.836 5.841 40 5 GKBBRO CC[NH+](CC)CCNc1cc2c(c3c(=O)c4ccccc4sc13)CCCC2 ZINC000004773323 570404693 /nfs/dbraw/zinc/40/46/93/570404693.db2.gz LXYBVOFUECNXGB-UHFFFAOYSA-N 1 0 380.557 5.047 40 5 GKBBRO Cc1ccc(NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12 ZINC000005390477 570437240 /nfs/dbraw/zinc/43/72/40/570437240.db2.gz APONJQVTYXVQAO-FXAWDEMLSA-N 1 0 392.568 5.400 40 5 GKBBRO COc1cc2c(cc1OC)[C@H](Cc1c3ccccc3cc3ccccc31)[N@H+](C)CC2 ZINC000005812918 570457876 /nfs/dbraw/zinc/45/78/76/570457876.db2.gz PTMPOMSDCIQQOY-VWLOTQADSA-N 1 0 397.518 5.782 40 5 GKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccccc2)cc1 ZINC000226068924 570458272 /nfs/dbraw/zinc/45/82/72/570458272.db2.gz QYYODHWKRVHOOK-QHCPKHFHSA-N 1 0 398.611 5.417 40 5 GKBBRO CCCC[NH+](CCCC)CCCC[C@@H](O)c1cc2ccccc2c2ccccc21 ZINC000005973405 570463490 /nfs/dbraw/zinc/46/34/90/570463490.db2.gz CLKYKEBGXBMHSU-HHHXNRCGSA-N 1 0 391.599 7.099 40 5 GKBBRO C[N+](C)(Cc1ccccc1Cl)C[C@@H](O)CN(c1ccccc1)c1ccccc1 ZINC000000859272 570497238 /nfs/dbraw/zinc/49/72/38/570497238.db2.gz KXEIWZVOQCZDOX-QHCPKHFHSA-N 1 0 395.954 5.116 40 5 GKBBRO c1ccc(-c2cc3c4ccccc4c4cncc5c6ccccc6c(c2)[n+]3c45)cc1 ZINC000005332099 570500050 /nfs/dbraw/zinc/50/00/50/570500050.db2.gz ZWSYMWJOLRALMJ-UHFFFAOYSA-N 1 0 381.458 6.538 40 5 GKBBRO CC[N+](C)(CC)CCCN[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000031939014 570507613 /nfs/dbraw/zinc/50/76/13/570507613.db2.gz XVNVYTJFSCJBDC-HNNXBMFYSA-N 1 0 387.202 5.217 40 5 GKBBRO CC[N+]1(C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CCCCCC1 ZINC000036631482 570566106 /nfs/dbraw/zinc/56/61/06/570566106.db2.gz CQBREBZZSMICJK-JOCHJYFZSA-N 1 0 390.632 5.551 40 5 GKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(C)CCCCCC2)cc1 ZINC000036631480 570566135 /nfs/dbraw/zinc/56/61/35/570566135.db2.gz WBEGSLGIHPIBAR-NRFANRHFSA-N 1 0 376.605 5.161 40 5 GKBBRO CCCC[NH+](CCCC)CCC[C@H](O)c1c2ccccc2nc2ccccc21 ZINC000004365682 570896586 /nfs/dbraw/zinc/89/65/86/570896586.db2.gz GZZVQSZPXMFPEJ-DEOSSOPVSA-N 1 0 378.560 6.104 40 5 GKBBRO CC(C)(C[C@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2)[N+](C)(C)Cc1ccccc1 ZINC000217978830 570942587 /nfs/dbraw/zinc/94/25/87/570942587.db2.gz DCAMMSCJGRCAJR-QLBJFCOMSA-N 1 0 382.612 6.260 40 5 GKBBRO O[C@@H](c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001567991 209332156 /nfs/dbraw/zinc/33/21/56/209332156.db2.gz DAGCDWKOQHGGEX-PMACEKPBSA-N 1 0 393.836 5.841 40 5 GKBBRO C[N+](C)(C)C1(Cc2ccc(Br)cc2)c2ccccc2-c2ccccc21 ZINC000001729977 209336560 /nfs/dbraw/zinc/33/65/60/209336560.db2.gz OMNYBFCSSDETRM-UHFFFAOYSA-N 1 0 393.348 5.622 40 5 GKBBRO C[N+](C)(C)Cc1ccc2ccccc2c1CC(O)(c1ccccc1)c1ccccc1 ZINC000001615639 209334081 /nfs/dbraw/zinc/33/40/81/209334081.db2.gz BIWJJKLKUFCAFS-UHFFFAOYSA-N 1 0 396.554 5.525 40 5 GKBBRO CC[NH+](CC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001676789 212254560 /nfs/dbraw/zinc/25/45/60/212254560.db2.gz SKMUISXCBIYNJN-LHSJRXKWSA-N 1 0 386.333 5.519 40 5 GKBBRO CCC[N+](CCC)=c1ccc2nc3c(C)cc(N(CC)CC)cc3sc-2c1 ZINC000005488349 204136022 /nfs/dbraw/zinc/13/60/22/204136022.db2.gz DTNGEAQLJUZPEJ-UHFFFAOYSA-N 1 0 382.597 6.512 40 5 GKBBRO CCCC[NH+](CCCC)CCCC[C@H](O)c1cc2ccccc2c2ccccc21 ZINC000001592017 206387694 /nfs/dbraw/zinc/38/76/94/206387694.db2.gz CLKYKEBGXBMHSU-MHZLTWQESA-N 1 0 391.599 7.099 40 5 GKBBRO COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)-c1ccccc1CC2 ZINC000001590500 570265680 /nfs/dbraw/zinc/26/56/80/570265680.db2.gz KTROTSMPTXMKRB-UHFFFAOYSA-N 1 0 390.572 5.787 40 5 GKBBRO CC[NH+](CC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001676788 570266869 /nfs/dbraw/zinc/26/68/69/570266869.db2.gz SKMUISXCBIYNJN-SZNDQCEHSA-N 1 0 386.333 5.519 40 5 GKBBRO Cc1cc2nc3ccc(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N ZINC000003846905 204021440 /nfs/dbraw/zinc/02/14/40/204021440.db2.gz JEAPXQQFFBZOEO-UHFFFAOYSA-O 1 0 377.471 5.299 40 5 GKBBRO CC1(C)[C@H](C[C@@H]2OC[C@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)[C@@H]2CC[C@H]1C2 ZINC000217336471 211745997 /nfs/dbraw/zinc/74/59/97/211745997.db2.gz FPLFYPVTBGXHRG-ZLOLNMDISA-N 1 0 398.611 5.391 40 5 GKBBRO CC1(C)CCCc2c(-c3ccccc3)cc3c4[nH]c5ccccc5c4cc[n+]3c21 ZINC000001562976 570264910 /nfs/dbraw/zinc/26/49/10/570264910.db2.gz TUWJHWXKSKRYMF-UHFFFAOYSA-O 1 0 377.511 6.341 40 5 GKBBRO CCCCC[NH+](CCCCC)C[C@H](O)c1cc2ccccc2c2ccccc21 ZINC000001683592 570267365 /nfs/dbraw/zinc/26/73/65/570267365.db2.gz RQQOYOBCRRAEJH-SANMLTNESA-N 1 0 377.572 6.709 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@H]1O[C@@H]2CCCC[C@@H]2[C@H]2C=CCC[C@@H]21 ZINC000106534525 570306610 /nfs/dbraw/zinc/30/66/10/570306610.db2.gz ABSHAPYWJDXNFP-RXFVIIJJSA-N 1 0 382.612 5.829 40 5 GKBBRO C[N+](C)(C)[C@]1(Cc2ccccc2)c2ccccc2-c2ccc(Br)cc21 ZINC000005189499 570430837 /nfs/dbraw/zinc/43/08/37/570430837.db2.gz XKNBVDSVEARICB-HSZRJFAPSA-N 1 0 393.348 5.622 40 5 GKBBRO CC[N+](CC)(CCN1c2ccccc2Sc2ccccc21)Cc1ccccc1 ZINC000005333431 570434276 /nfs/dbraw/zinc/43/42/76/570434276.db2.gz RSBVLJXNJZDUMC-UHFFFAOYSA-N 1 0 389.588 6.346 40 5 GKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3)cc2)c(Cl)c1 ZINC000016493136 570435431 /nfs/dbraw/zinc/43/54/31/570435431.db2.gz HDCKGZCLMZPMCQ-UHFFFAOYSA-N 1 0 381.863 5.117 40 5 GKBBRO Cc1c(Cl)cccc1-c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)o1 ZINC000007277579 570823321 /nfs/dbraw/zinc/82/33/21/570823321.db2.gz PVCCBQPZSFLHSE-UHFFFAOYSA-N 1 0 385.851 5.018 40 5 GKBBRO CCCC[NH+](CCCC)CCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004726959 570863222 /nfs/dbraw/zinc/86/32/22/570863222.db2.gz PTZKSMLINAJMOO-UHFFFAOYSA-N 1 0 398.503 5.259 40 5 GKBBRO CCCC[NH+](CCCC)CC[C@@](C)(O)c1cc2ccccc2c2ccccc21 ZINC000005551755 570897825 /nfs/dbraw/zinc/89/78/25/570897825.db2.gz LLDWBNYZWKMENS-AREMUKBSSA-N 1 0 377.572 6.493 40 5 GKBBRO CCCC[NH+](CCCC)CCC[C@@H](O)c1c2ccccc2nc2ccccc21 ZINC000005421827 570897949 /nfs/dbraw/zinc/89/79/49/570897949.db2.gz GZZVQSZPXMFPEJ-XMMPIXPASA-N 1 0 378.560 6.104 40 5 GKBBRO C[N+](C)(C)[C@@]1(Cc2ccccc2)c2ccccc2-c2ccc(Br)cc21 ZINC000001724881 209336653 /nfs/dbraw/zinc/33/66/53/209336653.db2.gz XKNBVDSVEARICB-QHCPKHFHSA-N 1 0 393.348 5.622 40 5 GKBBRO C[N+](C)(CCCOc1ccccc1)CCOC(c1ccccc1)c1ccccc1 ZINC000001664721 212251383 /nfs/dbraw/zinc/25/13/83/212251383.db2.gz DBEAXLWZYSNSDX-UHFFFAOYSA-N 1 0 390.547 5.338 40 5 GKBBRO CC(C)(C[C@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2)[N+](C)(C)Cc1ccccc1 ZINC000217978985 209184843 /nfs/dbraw/zinc/18/48/43/209184843.db2.gz DCAMMSCJGRCAJR-PZUNEJSGSA-N 1 0 382.612 6.260 40 5 GKBBRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc2ccccc2c2ccccc21 ZINC000005973204 204160351 /nfs/dbraw/zinc/16/03/51/204160351.db2.gz RQQOYOBCRRAEJH-AREMUKBSSA-N 1 0 377.572 6.709 40 5 GKBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)C1(c3ccc(Cl)cc3)CCCC1)CCC2 ZINC000004028511 211528052 /nfs/dbraw/zinc/52/80/52/211528052.db2.gz SZNCVAKLPZTHKF-BBRSIGJESA-N 1 0 390.975 5.104 40 5 GKBBRO O[C@H](c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001567992 206386044 /nfs/dbraw/zinc/38/60/44/206386044.db2.gz DAGCDWKOQHGGEX-VQTJNVASSA-N 1 0 393.836 5.841 40 5 GKBBRO C[n+]1c2ccccc2c2ccc([N+](=O)[O-])cc2c1-c1ccc(Cl)cc1Cl ZINC000001731076 206390231 /nfs/dbraw/zinc/39/02/31/206390231.db2.gz XSKLSZOJLSTXOR-UHFFFAOYSA-N 1 0 384.242 5.700 40 5 GKBBRO CC[N+]1(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CCCCCC1 ZINC000036631481 207534551 /nfs/dbraw/zinc/53/45/51/207534551.db2.gz CQBREBZZSMICJK-QFIPXVFZSA-N 1 0 390.632 5.551 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@@H]1O[C@H]2CCCC[C@@H]2[C@H]2C=CCC[C@@H]21 ZINC000106534527 570306642 /nfs/dbraw/zinc/30/66/42/570306642.db2.gz ABSHAPYWJDXNFP-WJGLBBAVSA-N 1 0 382.612 5.829 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@@H]1O[C@H]2CCCC[C@H]2[C@H]2C=CCC[C@@H]21 ZINC000004026455 570354899 /nfs/dbraw/zinc/35/48/99/570354899.db2.gz ABSHAPYWJDXNFP-ABZQKAAASA-N 1 0 382.612 5.829 40 5 GKBBRO C[N+](C)(C)Cc1c2ccccc2ccc1C(O)(c1ccccc1)c1ccccc1 ZINC000004975103 570420710 /nfs/dbraw/zinc/42/07/10/570420710.db2.gz XTERVTJYAJIPGI-UHFFFAOYSA-N 1 0 382.527 5.330 40 5 GKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(C)CCCCCC2)cc1 ZINC000036631479 570566163 /nfs/dbraw/zinc/56/61/63/570566163.db2.gz WBEGSLGIHPIBAR-OAQYLSRUSA-N 1 0 376.605 5.161 40 5 GKBBRO O[C@@H](c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001567989 209331960 /nfs/dbraw/zinc/33/19/60/209331960.db2.gz DAGCDWKOQHGGEX-UXHICEINSA-N 1 0 393.836 5.841 40 5 GKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)[C@H]1O[C@H]2CCCC[C@H]2[C@H]2C=CCC[C@H]21 ZINC000004026453 204023606 /nfs/dbraw/zinc/02/36/06/204023606.db2.gz ABSHAPYWJDXNFP-KJWQXZETSA-N 1 0 382.612 5.829 40 5 GKBBRO CC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1C[C@@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1 ZINC000004950458 204096130 /nfs/dbraw/zinc/09/61/30/204096130.db2.gz FPLFYPVTBGXHRG-VMAPGKTHSA-N 1 0 398.611 5.391 40 5 GKBBRO CCCC[NH+](CCCC)CC[C@](C)(O)c1cc2ccccc2c2ccccc21 ZINC000001596787 206387469 /nfs/dbraw/zinc/38/74/69/206387469.db2.gz LLDWBNYZWKMENS-SANMLTNESA-N 1 0 377.572 6.493 40 5 GKBBRO C[N+](C)(C)CCC(C(=O)CCc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001593265 206387686 /nfs/dbraw/zinc/38/76/86/206387686.db2.gz RELNFVYASNPWPL-UHFFFAOYSA-N 1 0 386.559 5.271 40 5 GKBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1 ZINC000226070730 208472493 /nfs/dbraw/zinc/47/24/93/208472493.db2.gz BLRWYJVQOCQVTJ-JOCHJYFZSA-N 1 0 398.611 5.298 40 5 GKBBRO CC[NH+](CC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001676790 570266790 /nfs/dbraw/zinc/26/67/90/570266790.db2.gz SKMUISXCBIYNJN-SPLOXXLWSA-N 1 0 386.333 5.519 40 5 GKBBRO c1ccc2sc3cc(=[N+]4c5ccccc5Sc5ccccc54)ccc-3nc2c1 ZINC000005567601 570446516 /nfs/dbraw/zinc/44/65/16/570446516.db2.gz RZDGTLREEMRTRG-UHFFFAOYSA-N 1 0 395.532 6.301 40 5 GKBBRO Cc1cc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)ccc1C(C)C ZINC000226072679 570458825 /nfs/dbraw/zinc/45/88/25/570458825.db2.gz MUUMNMYJCUNMMG-DEOSSOPVSA-N 1 0 396.595 5.449 40 5 GKBBRO CC1CC[N+](Cc2ccccc2)(C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000226073066 570458852 /nfs/dbraw/zinc/45/88/52/570458852.db2.gz UMGOIQGLFQSECT-PIFVYSLYSA-N 1 0 390.547 5.026 40 5 GKBBRO CC(C)CC[NH+](CCC(C)C)C[C@@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000005962622 570463415 /nfs/dbraw/zinc/46/34/15/570463415.db2.gz DBSQXIIOQRMASQ-AREMUKBSSA-N 1 0 377.572 6.421 40 5 GKBBRO CC[N+](C)(CC)CCCN[C@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000031939017 570507746 /nfs/dbraw/zinc/50/77/46/570507746.db2.gz XVNVYTJFSCJBDC-OAHLLOKOSA-N 1 0 387.202 5.217 40 5 GKBBRO